# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_psu-1120(aa-116)
_database_code_depnum_ccdc_archive 'CCDC 2119396'
loop_
_audit_author_name
_audit_author_address
'Maksim Dmitriev'
;Perm State University
Russia
;
_audit_update_record             
;
2021-10-31 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;
_audit_creation_date             2020-08-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C27 H22 N2 O6'
_chemical_formula_sum            'C27 H22 N2 O6'
_chemical_formula_weight         470.46
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.838(2)
_cell_length_b                   10.401(2)
_cell_length_c                   12.2553(17)
_cell_angle_alpha                102.291(16)
_cell_angle_beta                 100.426(16)
_cell_angle_gamma                103.17(2)
_cell_volume                     1157.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2042
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      23.5310
_cell_measurement_theta_min      3.5560
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.835
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9360
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.472
_diffrn_reflns_theta_min         3.060
_diffrn_ambient_temperature      295.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4752
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -10.00   87.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -       13.8509   57.0000   60.0000 97

#__ type_ start__ end____ width___ exp.time_
  2 omega  -13.00   84.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -       13.8509   38.0000 -150.0000 97

#__ type_ start__ end____ width___ exp.time_
  3 omega  -14.00   18.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.3197  -99.0000 -180.0000 32

#__ type_ start__ end____ width___ exp.time_
  4 omega  -54.00   38.00   1.0000   85.0000
omega____ theta____ kappa____ phi______ frames
    -       13.8509  -57.0000  -90.0000 92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0349581000
_diffrn_orient_matrix_UB_12      -0.0051512000
_diffrn_orient_matrix_UB_13      0.0453244000
_diffrn_orient_matrix_UB_21      -0.0205803000
_diffrn_orient_matrix_UB_22      0.0602920000
_diffrn_orient_matrix_UB_23      -0.0037464000
_diffrn_orient_matrix_UB_31      -0.0646190000
_diffrn_orient_matrix_UB_32      -0.0401825000
_diffrn_orient_matrix_UB_33      -0.0407075000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2871
_reflns_number_total             5376
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0672
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0695P)²+0.0512P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.2013
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C)
;
_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 0.6612(2) 0.7905(2) 0.23679(15) 0.0660(6) Uani 1 1 d . . . . .
O2 O 0.8308(2) 1.03492(17) 0.19079(13) 0.0556(5) Uani 1 1 d . . . . .
O3 O 0.8472(3) 0.62053(19) 0.08647(15) 0.0754(7) Uani 1 1 d . . . . .
O4 O 0.8427(2) 0.64966(18) -0.08963(14) 0.0603(5) Uani 1 1 d . . . . .
O5 O 0.6563(3) 0.8159(2) -0.23311(16) 0.0853(7) Uani 1 1 d . . . . .
O6 O 0.5663(2) 0.6695(2) -0.13659(15) 0.0698(6) Uani 1 1 d . . . . .
N1 N 0.8945(2) 0.8108(2) 0.33125(15) 0.0465(5) Uani 1 1 d . . . . .
N2 N 0.7341(2) 1.0094(2) -0.00516(16) 0.0507(5) Uani 1 1 d . . . . .
C1 C 0.7896(3) 0.8291(3) 0.24917(19) 0.0495(6) Uani 1 1 d . . . . .
C2 C 0.8686(3) 0.9071(2) 0.17358(19) 0.0477(6) Uani 1 1 d . . . . .
C3 C 1.0226(3) 0.9214(3) 0.22650(19) 0.0513(7) Uani 1 1 d . . . . .
H3 H 1.100499 0.965356 0.202265 0.062 Uiso 1 1 calc R U . . .
C4 C 1.0330(3) 0.8625(2) 0.31330(19) 0.0454(6) Uani 1 1 d . . . . .
C5 C 0.8136(3) 0.8276(2) 0.04847(18) 0.0458(6) Uani 1 1 d . . . . .
C6 C 0.7347(3) 0.8734(2) -0.02929(18) 0.0436(6) Uani 1 1 d . . . . .
C7 C 0.8451(3) 1.0947(3) 0.0974(2) 0.0545(7) Uani 1 1 d . . . . .
H7 H 0.939910 1.096695 0.082280 0.065 Uiso 1 1 calc R U . . .
C8 C 0.8345(4) 1.2364(3) 0.1298(2) 0.0675(8) Uani 1 1 d . . . . .
H8 H 0.901050 1.298278 0.193836 0.081 Uiso 1 1 calc R U . . .
C9 C 0.7343(4) 1.2797(3) 0.0718(3) 0.0722(9) Uani 1 1 d . . . . .
H9 H 0.733432 1.370502 0.095511 0.087 Uiso 1 1 calc R U . . .
C10 C 0.6281(3) 1.1896(3) -0.0263(3) 0.0686(8) Uani 1 1 d . . . . .
H10 H 0.558836 1.221357 -0.066304 0.082 Uiso 1 1 calc R U . . .
C11 C 0.6291(3) 1.0595(3) -0.0599(2) 0.0578(7) Uani 1 1 d . . . . .
H11 H 0.557349 1.000245 -0.121967 0.069 Uiso 1 1 calc R U . . .
C12 C 0.6489(3) 0.7842(3) -0.1451(2) 0.0585(7) Uani 1 1 d . . . . .
C13 C 0.4897(4) 0.5680(4) -0.2438(3) 0.1088(14) Uani 1 1 d . . . . .
H13A H 0.430576 0.607098 -0.290771 0.163 Uiso 1 1 calc R U . . .
H13B H 0.430130 0.490593 -0.227934 0.163 Uiso 1 1 calc R U . . .
H13C H 0.557494 0.539024 -0.283611 0.163 Uiso 1 1 calc R U . . .
C14 C 0.8351(3) 0.6899(3) 0.0199(2) 0.0527(7) Uani 1 1 d . . . . .
C15 C 0.8417(4) 0.5087(3) -0.1310(3) 0.0857(11) Uani 1 1 d . . . . .
H15A H 0.835881 0.487893 -0.212198 0.128 Uiso 1 1 calc R U . . .
H15B H 0.760106 0.449849 -0.116788 0.128 Uiso 1 1 calc R U . . .
H15C H 0.928453 0.494506 -0.091661 0.128 Uiso 1 1 calc R U . . .
C16 C 0.8587(3) 0.7139(3) 0.39649(19) 0.0470(6) Uani 1 1 d . . . . .
C17 C 0.8848(3) 0.5882(3) 0.3677(2) 0.0535(7) Uani 1 1 d . . . . .
H17 H 0.928621 0.566991 0.307627 0.064 Uiso 1 1 calc R U . . .
C18 C 0.8456(3) 0.4930(3) 0.4282(2) 0.0669(8) Uani 1 1 d . . . . .
H18 H 0.864275 0.408308 0.409436 0.080 Uiso 1 1 calc R U . . .
C19 C 0.7797(4) 0.5235(4) 0.5155(3) 0.0770(10) Uani 1 1 d . . . . .
H19 H 0.752431 0.459425 0.555710 0.092 Uiso 1 1 calc R U . . .
C20 C 0.7543(4) 0.6480(4) 0.5431(3) 0.0899(11) Uani 1 1 d . . . . .
H20 H 0.710977 0.668997 0.603567 0.108 Uiso 1 1 calc R U . . .
C21 C 0.7916(4) 0.7450(3) 0.4829(2) 0.0742(9) Uani 1 1 d . . . . .
H21 H 0.771319 0.828996 0.501151 0.089 Uiso 1 1 calc R U . . .
C22 C 1.1640(3) 0.8510(2) 0.38613(19) 0.0463(6) Uani 1 1 d . . . . .
C23 C 1.2739(3) 0.8243(3) 0.3364(2) 0.0538(7) Uani 1 1 d . . . . .
H23 H 1.262262 0.810833 0.257441 0.065 Uiso 1 1 calc R U . . .
C24 C 1.4003(3) 0.8172(3) 0.4023(3) 0.0646(8) Uani 1 1 d . . . . .
H24 H 1.472856 0.798500 0.367643 0.078 Uiso 1 1 calc R U . . .
C25 C 1.4186(3) 0.8381(3) 0.5201(3) 0.0678(8) Uani 1 1 d . . . . .
H25 H 1.503225 0.832925 0.564887 0.081 Uiso 1 1 calc R U . . .
C26 C 1.3113(3) 0.8663(3) 0.5703(2) 0.0604(7) Uani 1 1 d . . . . .
H26 H 1.324549 0.882132 0.649609 0.073 Uiso 1 1 calc R U . . .
C27 C 1.1846(3) 0.8716(3) 0.5050(2) 0.0525(7) Uani 1 1 d . . . . .
H27 H 1.111998 0.888913 0.540207 0.063 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.206(3) . ?
O2 C2 1.444(3) . ?
O2 C7 1.427(3) . ?
O3 C14 1.205(3) . ?
O4 C14 1.340(3) . ?
O4 C15 1.443(3) . ?
O5 C12 1.202(3) . ?
O6 C12 1.318(3) . ?
O6 C13 1.448(3) . ?
N1 C1 1.381(3) . ?
N1 C4 1.421(3) . ?
N1 C16 1.436(3) . ?
N2 C6 1.384(3) . ?
N2 C7 1.466(3) . ?
N2 C11 1.389(3) . ?
C1 C2 1.554(3) . ?
C2 C3 1.496(3) . ?
C2 C5 1.511(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.336(3) . ?
C4 C22 1.474(3) . ?
C5 C6 1.354(3) . ?
C5 C14 1.474(3) . ?
C6 C12 1.496(3) . ?
C7 H7 0.9800 . ?
C7 C8 1.475(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.329(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.426(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.331(4) . ?
C11 H11 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.374(3) . ?
C16 C21 1.367(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.365(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.359(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.394(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.385(4) . ?
C22 C27 1.397(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.381(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.386(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.370(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.374(4) . ?
C27 H27 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
C7 O2 C2 111.53(17) . . ?
C14 O4 C15 116.3(2) . . ?
C12 O6 C13 116.3(2) . . ?
C1 N1 C4 110.37(19) . . ?
C1 N1 C16 120.9(2) . . ?
C4 N1 C16 125.7(2) . . ?
C6 N2 C7 112.6(2) . . ?
C6 N2 C11 125.0(2) . . ?
C11 N2 C7 121.9(2) . . ?
O1 C1 N1 127.0(2) . . ?
O1 C1 C2 126.2(2) . . ?
N1 C1 C2 106.8(2) . . ?
O2 C2 C1 104.48(19) . . ?
O2 C2 C3 114.04(19) . . ?
O2 C2 C5 109.80(18) . . ?
C3 C2 C1 101.69(19) . . ?
C3 C2 C5 115.9(2) . . ?
C5 C2 C1 110.0(2) . . ?
C2 C3 H3 124.6 . . ?
C4 C3 C2 110.8(2) . . ?
C4 C3 H3 124.6 . . ?
N1 C4 C22 121.6(2) . . ?
C3 C4 N1 110.2(2) . . ?
C3 C4 C22 128.1(2) . . ?
C6 C5 C2 121.8(2) . . ?
C6 C5 C14 122.0(2) . . ?
C14 C5 C2 115.7(2) . . ?
N2 C6 C12 116.6(2) . . ?
C5 C6 N2 120.3(2) . . ?
C5 C6 C12 123.1(2) . . ?
O2 C7 N2 108.7(2) . . ?
O2 C7 H7 108.8 . . ?
O2 C7 C8 109.1(2) . . ?
N2 C7 H7 108.8 . . ?
N2 C7 C8 112.4(2) . . ?
C8 C7 H7 108.8 . . ?
C7 C8 H8 118.5 . . ?
C9 C8 C7 123.0(3) . . ?
C9 C8 H8 118.5 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.3(3) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 H10 120.4 . . ?
N2 C11 H11 119.0 . . ?
C10 C11 N2 122.1(3) . . ?
C10 C11 H11 119.0 . . ?
O5 C12 O6 125.8(3) . . ?
O5 C12 C6 123.1(3) . . ?
O6 C12 C6 111.1(2) . . ?
O6 C13 H13A 109.5 . . ?
O6 C13 H13B 109.5 . . ?
O6 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O3 C14 O4 122.9(2) . . ?
O3 C14 C5 125.0(2) . . ?
O4 C14 C5 112.1(2) . . ?
O4 C15 H15A 109.5 . . ?
O4 C15 H15B 109.5 . . ?
O4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N1 120.0(2) . . ?
C21 C16 N1 119.3(2) . . ?
C21 C16 C17 120.6(2) . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.9(3) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.5(3) . . ?
C21 C20 H20 119.3 . . ?
C16 C21 C20 118.5(3) . . ?
C16 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
C23 C22 C4 119.3(2) . . ?
C23 C22 C27 118.3(2) . . ?
C27 C22 C4 122.4(2) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.1(2) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.7(3) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.7(3) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.9(3) . . ?
C27 C26 H26 119.6 . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.4(3) . . ?
C26 C27 H27 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 O2 63.3(3) . . . . ?
O1 C1 C2 C3 -177.8(2) . . . . ?
O1 C1 C2 C5 -54.4(3) . . . . ?
O2 C2 C3 C4 112.8(2) . . . . ?
O2 C2 C5 C6 -3.2(3) . . . . ?
O2 C2 C5 C14 -175.5(2) . . . . ?
O2 C7 C8 C9 -120.4(3) . . . . ?
N1 C1 C2 O2 -117.6(2) . . . . ?
N1 C1 C2 C3 1.3(2) . . . . ?
N1 C1 C2 C5 124.6(2) . . . . ?
N1 C4 C22 C23 142.2(2) . . . . ?
N1 C4 C22 C27 -40.4(3) . . . . ?
N1 C16 C17 C18 -177.8(2) . . . . ?
N1 C16 C21 C20 178.3(3) . . . . ?
N2 C6 C12 O5 48.2(4) . . . . ?
N2 C6 C12 O6 -131.6(2) . . . . ?
N2 C7 C8 C9 0.3(4) . . . . ?
C1 N1 C4 C3 3.7(3) . . . . ?
C1 N1 C4 C22 -177.5(2) . . . . ?
C1 N1 C16 C17 101.2(3) . . . . ?
C1 N1 C16 C21 -75.2(3) . . . . ?
C1 C2 C3 C4 0.9(3) . . . . ?
C1 C2 C5 C6 111.2(3) . . . . ?
C1 C2 C5 C14 -61.1(3) . . . . ?
C2 O2 C7 N2 68.6(3) . . . . ?
C2 O2 C7 C8 -168.5(2) . . . . ?
C2 C3 C4 N1 -2.8(3) . . . . ?
C2 C3 C4 C22 178.5(2) . . . . ?
C2 C5 C6 N2 17.6(4) . . . . ?
C2 C5 C6 C12 -164.5(2) . . . . ?
C2 C5 C14 O3 25.3(4) . . . . ?
C2 C5 C14 O4 -153.5(2) . . . . ?
C3 C2 C5 C6 -134.2(2) . . . . ?
C3 C2 C5 C14 53.5(3) . . . . ?
C3 C4 C22 C23 -39.3(4) . . . . ?
C3 C4 C22 C27 138.1(3) . . . . ?
C4 N1 C1 O1 176.1(2) . . . . ?
C4 N1 C1 C2 -3.0(3) . . . . ?
C4 N1 C16 C17 -57.2(3) . . . . ?
C4 N1 C16 C21 126.4(3) . . . . ?
C4 C22 C23 C24 177.8(2) . . . . ?
C4 C22 C27 C26 -176.8(2) . . . . ?
C5 C2 C3 C4 -118.3(2) . . . . ?
C5 C6 C12 O5 -129.8(3) . . . . ?
C5 C6 C12 O6 50.4(3) . . . . ?
C6 N2 C7 O2 -53.1(3) . . . . ?
C6 N2 C7 C8 -174.1(2) . . . . ?
C6 N2 C11 C10 174.2(2) . . . . ?
C6 C5 C14 O3 -147.1(3) . . . . ?
C6 C5 C14 O4 34.2(3) . . . . ?
C7 O2 C2 C1 -157.1(2) . . . . ?
C7 O2 C2 C3 92.8(2) . . . . ?
C7 O2 C2 C5 -39.2(3) . . . . ?
C7 N2 C6 C5 11.1(3) . . . . ?
C7 N2 C6 C12 -166.9(2) . . . . ?
C7 N2 C11 C10 3.8(4) . . . . ?
C7 C8 C9 C10 0.8(5) . . . . ?
C8 C9 C10 C11 0.3(4) . . . . ?
C9 C10 C11 N2 -2.6(4) . . . . ?
C11 N2 C6 C5 -160.1(2) . . . . ?
C11 N2 C6 C12 21.9(3) . . . . ?
C11 N2 C7 O2 118.4(2) . . . . ?
C11 N2 C7 C8 -2.5(3) . . . . ?
C13 O6 C12 O5 6.7(5) . . . . ?
C13 O6 C12 C6 -173.5(3) . . . . ?
C14 C5 C6 N2 -170.5(2) . . . . ?
C14 C5 C6 C12 7.3(4) . . . . ?
C15 O4 C14 O3 10.3(4) . . . . ?
C15 O4 C14 C5 -170.9(2) . . . . ?
C16 N1 C1 O1 14.6(4) . . . . ?
C16 N1 C1 C2 -164.4(2) . . . . ?
C16 N1 C4 C3 164.0(2) . . . . ?
C16 N1 C4 C22 -17.2(3) . . . . ?
C16 C17 C18 C19 0.8(4) . . . . ?
C17 C16 C21 C20 1.9(4) . . . . ?
C17 C18 C19 C20 -0.7(5) . . . . ?
C18 C19 C20 C21 1.2(5) . . . . ?
C19 C20 C21 C16 -1.8(5) . . . . ?
C21 C16 C17 C18 -1.4(4) . . . . ?
C22 C23 C24 C25 -0.5(4) . . . . ?
C23 C22 C27 C26 0.6(4) . . . . ?
C23 C24 C25 C26 -0.4(4) . . . . ?
C24 C25 C26 C27 1.3(4) . . . . ?
C25 C26 C27 C22 -1.4(4) . . . . ?
C27 C22 C23 C24 0.4(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_psu-1278(r-440-r)
_database_code_depnum_ccdc_archive 'CCDC 2119399'
loop_
_audit_author_name
_audit_author_address
'Maksim Dmitriev'
;Perm State University
Russia
;
_audit_update_record             
;
2021-10-31 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;
_audit_creation_date             2021-10-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H21 N3 O5'
_chemical_formula_sum            'C30 H21 N3 O5'
_chemical_formula_weight         503.50
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.4672(12)
_cell_length_b                   14.0604(14)
_cell_length_c                   15.6426(15)
_cell_angle_alpha                99.666(8)
_cell_angle_beta                 96.992(8)
_cell_angle_gamma                94.581(8)
_cell_volume                     2454.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4988
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.1910
_cell_measurement_theta_min      2.2830
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73676
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.838
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22145
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.838
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.486
_diffrn_reflns_theta_min         2.160
_diffrn_ambient_temperature      295.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4752
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   14.00   57.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       13.8509  -99.0000   60.0000 43

#__ type_ start__ end____ width___ exp.time_
  2 omega   -4.00   50.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       13.8509  -77.0000  150.0000 54

#__ type_ start__ end____ width___ exp.time_
  3 omega  -15.00   21.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.3978  -99.0000  -90.0000 36

#__ type_ start__ end____ width___ exp.time_
  4 omega -104.00   78.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.3978    0.0000 -150.0000 182

#__ type_ start__ end____ width___ exp.time_
  5 omega   67.00  106.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       13.8509  178.0000    0.0000 39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0151696000
_diffrn_orient_matrix_UB_12      -0.0503239000
_diffrn_orient_matrix_UB_13      -0.0021106000
_diffrn_orient_matrix_UB_21      0.0463705000
_diffrn_orient_matrix_UB_22      -0.0105772000
_diffrn_orient_matrix_UB_23      -0.0251172000
_diffrn_orient_matrix_UB_31      0.0392994000
_diffrn_orient_matrix_UB_32      0.0014615000
_diffrn_orient_matrix_UB_33      0.0390023000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6772
_reflns_number_total             11448
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0051(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         11448
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.020
_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)+(0.0706P)²+0.1863P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1688
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C28B)=Sof(H28E)=Sof(H28D)=Sof(H28F)=1-FVAR(1)
 Sof(C28A)=Sof(H28B)=Sof(H28C)=Sof(H28A)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C22(H22), C22A(H22A)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C12(H12), C13(H13), C14(H14), C15(H15),
 C18(H18), C19(H19), C23(H23), C24(H24), C25(H25), C26(H26), C2A(H2A), C3A(H3A),
  C4A(H4A), C5A(H5A), C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A),
 C18A(H18A), C19A(H19A), C23A(H23A), C24A(H24A), C25A(H25A), C26A(H26A)
3.c Idealised Me refined as rotating group:
 C28(H28G,H28H,H28I), C30(H30D,H30E,H30F), C28A(H28B,H28C,H28A), C28B(H28E,
 H28D,H28F), C30A(H30A,H30B,H30C)
;
_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
C1 C 0.64806(17) 0.48136(15) -0.02056(12) 0.0494(5) Uani 1 1 d . . . . .
N1 N 0.57313(16) 0.43976(13) -0.18053(10) 0.0565(5) Uani 1 1 d . . . . .
O1 O 0.57241(12) 0.27077(9) 0.04542(7) 0.0473(3) Uani 1 1 d . . . . .
C2 C 0.6561(2) 0.58088(16) 0.00300(15) 0.0620(6) Uani 1 1 d . . . . .
H2 H 0.638483 0.619347 -0.038786 0.074 Uiso 1 1 calc R U . . .
N2 N 0.56540(15) 0.24359(12) -0.15008(10) 0.0510(4) Uani 1 1 d . . . . .
O2 O 0.86275(14) 0.37845(13) -0.06155(11) 0.0726(5) Uani 1 1 d . . . . .
C3 C 0.6908(2) 0.62239(17) 0.08967(16) 0.0680(6) Uani 1 1 d . . . . .
H3 H 0.696583 0.689438 0.106498 0.082 Uiso 1 1 calc R U . . .
N3 N 0.68900(17) 0.15500(13) 0.08956(10) 0.0563(5) Uani 1 1 d . . . . .
O3 O 0.96530(17) 0.25953(17) -0.02789(14) 0.1023(7) Uani 1 1 d . . . . .
C4 C 0.7169(2) 0.56544(17) 0.15134(15) 0.0648(6) Uani 1 1 d . . . . .
H4 H 0.739836 0.594619 0.209521 0.078 Uiso 1 1 calc R U . . .
O4 O 0.96858(16) 0.25469(15) 0.15254(12) 0.0964(7) Uani 1 1 d . . . . .
C5 C 0.70984(19) 0.46597(16) 0.12860(13) 0.0567(5) Uani 1 1 d . . . . .
H5 H 0.727920 0.427879 0.170628 0.068 Uiso 1 1 calc R U . . .
O5 O 0.93509(18) 0.09761(16) 0.09261(15) 0.1119(8) Uani 1 1 d . . . . .
C6 C 0.67519(17) 0.42410(14) 0.04179(12) 0.0476(5) Uani 1 1 d . . . . .
C7 C 0.65889(18) 0.31623(14) 0.00260(11) 0.0459(5) Uani 1 1 d . . . . .
C8 C 0.60853(17) 0.31877(14) -0.09173(11) 0.0452(5) Uani 1 1 d . . . . .
C9 C 0.60811(17) 0.41638(14) -0.10484(12) 0.0481(5) Uani 1 1 d . . . . .
C10 C 0.52987(18) 0.36118(17) -0.24556(12) 0.0549(5) Uani 1 1 d . . . . .
C11 C 0.52081(18) 0.26487(16) -0.22958(12) 0.0532(5) Uani 1 1 d . . . . .
C12 C 0.4704(2) 0.18858(19) -0.29693(13) 0.0708(7) Uani 1 1 d . . . . .
H12 H 0.462915 0.125407 -0.286305 0.085 Uiso 1 1 calc R U . . .
C13 C 0.4324(2) 0.2070(2) -0.37760(15) 0.0838(8) Uani 1 1 d . . . . .
H13 H 0.398546 0.156309 -0.422017 0.101 Uiso 1 1 calc R U . . .
C14 C 0.4439(2) 0.3015(2) -0.39425(15) 0.0848(9) Uani 1 1 d . . . . .
H14 H 0.418802 0.312668 -0.450173 0.102 Uiso 1 1 calc R U . . .
C15 C 0.4911(2) 0.3777(2) -0.33052(14) 0.0722(7) Uani 1 1 d . . . . .
H15 H 0.497777 0.440202 -0.342824 0.087 Uiso 1 1 calc R U . . .
C16 C 0.77479(19) 0.26987(15) 0.01472(12) 0.0524(5) Uani 1 1 d . . . . .
C17 C 0.7864(2) 0.20339(16) 0.06857(13) 0.0559(6) Uani 1 1 d . . . . .
C18 C 0.6863(2) 0.11024(17) 0.16233(13) 0.0651(7) Uani 1 1 d . . . . .
H18 H 0.756271 0.110006 0.199226 0.078 Uiso 1 1 calc R U . . .
C19 C 0.5873(3) 0.06802(18) 0.18063(14) 0.0705(7) Uani 1 1 d . . . . .
H19 H 0.590064 0.036662 0.228555 0.085 Uiso 1 1 calc R U . . .
C20 C 0.4757(2) 0.06947(15) 0.12818(13) 0.0599(6) Uani 1 1 d . . . . .
C21 C 0.4722(2) 0.11901(14) 0.05795(12) 0.0516(5) Uani 1 1 d . . . . .
C22 C 0.58128(18) 0.16780(14) 0.03562(12) 0.0486(5) Uani 1 1 d . . . . .
H22 H 0.588328 0.142658 -0.025678 0.058 Uiso 1 1 calc R U . . .
C23 C 0.3659(2) 0.12210(16) 0.00674(13) 0.0589(6) Uani 1 1 d . . . . .
H23 H 0.364254 0.154822 -0.040288 0.071 Uiso 1 1 calc R U . . .
C24 C 0.2627(2) 0.07762(18) 0.02428(16) 0.0711(7) Uani 1 1 d . . . . .
H24 H 0.191636 0.081143 -0.010117 0.085 Uiso 1 1 calc R U . . .
C25 C 0.2648(3) 0.02773(19) 0.09301(17) 0.0778(7) Uani 1 1 d . . . . .
H25 H 0.195312 -0.002894 0.104988 0.093 Uiso 1 1 calc R U . . .
C26 C 0.3697(3) 0.02346(17) 0.14353(16) 0.0756(7) Uani 1 1 d . . . . .
H26 H 0.370456 -0.011020 0.189364 0.091 Uiso 1 1 calc R U . . .
C27 C 0.8771(2) 0.30061(18) -0.02497(14) 0.0623(6) Uani 1 1 d . . . . .
C28 C 0.9580(3) 0.4138(2) -0.10439(18) 0.0956(9) Uani 1 1 d . . . . .
H28G H 0.967236 0.366324 -0.154272 0.143 Uiso 1 1 calc R U . . .
H28H H 1.030031 0.425277 -0.064164 0.143 Uiso 1 1 calc R U . . .
H28I H 0.940099 0.473198 -0.123173 0.143 Uiso 1 1 calc R U . . .
C29 C 0.9052(2) 0.1771(2) 0.10440(16) 0.0742(7) Uani 1 1 d . . . . .
C30 C 1.0920(3) 0.2430(3) 0.1792(2) 0.1460(17) Uani 1 1 d . . . . .
H30D H 1.132861 0.235772 0.128839 0.219 Uiso 1 1 calc R U . . .
H30E H 1.096811 0.186386 0.205782 0.219 Uiso 1 1 calc R U . . .
H30F H 1.127674 0.299100 0.220620 0.219 Uiso 1 1 calc R U . . .
C1A C 0.82323(17) 0.08403(14) 0.57976(12) 0.0458(5) Uani 1 1 d . . . . .
N1A N 0.86368(14) -0.06524(11) 0.48106(10) 0.0483(4) Uani 1 1 d . . . . .
O1A O 0.89012(10) 0.25676(9) 0.47292(7) 0.0418(3) Uani 1 1 d . . . . .
C2A C 0.83539(19) 0.06418(16) 0.66397(13) 0.0573(6) Uani 1 1 d . . . . .
H2A H 0.857029 0.004457 0.674653 0.069 Uiso 1 1 calc R U . . .
N2A N 0.83153(14) 0.05249(11) 0.34820(10) 0.0472(4) Uani 1 1 d . . . . .
O2A O 0.47540(12) 0.17880(12) 0.39413(10) 0.0669(4) Uani 1 1 d . . . . .
C3A C 0.8149(2) 0.13452(18) 0.73178(13) 0.0643(6) Uani 1 1 d . . . . .
H3A H 0.824510 0.122578 0.788791 0.077 Uiso 1 1 calc R U . . .
N3A N 0.78532(13) 0.34823(11) 0.38415(10) 0.0450(4) Uani 1 1 d . . . . .
O3A O 0.58068(14) 0.06354(13) 0.43421(12) 0.0809(5) Uani 1 1 d . . . . .
C4A C 0.7803(2) 0.22214(18) 0.71594(13) 0.0623(6) Uani 1 1 d . . . . .
H4A H 0.766192 0.268457 0.762400 0.075 Uiso 1 1 calc R U . . .
O4A O 0.54298(12) 0.30208(11) 0.27275(8) 0.0586(4) Uani 1 1 d . . . . .
C5A C 0.76610(18) 0.24251(16) 0.63164(13) 0.0529(5) Uani 1 1 d . . . . .
H5A H 0.741377 0.301340 0.620963 0.063 Uiso 1 1 calc R U . . .
O5A O 0.51824(13) 0.39180(12) 0.40132(9) 0.0667(4) Uani 1 1 d . . . . .
C6A C 0.78963(16) 0.17326(14) 0.56425(11) 0.0432(4) Uani 1 1 d . . . . .
C7A C 0.79334(16) 0.18345(13) 0.46925(11) 0.0406(4) Uani 1 1 d . . . . .
C8A C 0.82366(16) 0.08328(13) 0.42997(12) 0.0418(4) Uani 1 1 d . . . . .
C9A C 0.84046(16) 0.02516(14) 0.49640(12) 0.0428(4) Uani 1 1 d . . . . .
C10A C 0.87185(17) -0.10080(14) 0.39469(13) 0.0470(5) Uani 1 1 d . . . . .
C11A C 0.85634(17) -0.04270(14) 0.32903(12) 0.0468(5) Uani 1 1 d . . . . .
C12A C 0.8663(2) -0.08325(16) 0.24194(13) 0.0595(6) Uani 1 1 d . . . . .
H12A H 0.856322 -0.045855 0.198373 0.071 Uiso 1 1 calc R U . . .
C13A C 0.8906(2) -0.17731(16) 0.22106(15) 0.0643(6) Uani 1 1 d . . . . .
H13A H 0.896863 -0.203681 0.163358 0.077 Uiso 1 1 calc R U . . .
C14A C 0.9061(2) -0.23375(16) 0.28593(16) 0.0636(6) Uani 1 1 d . . . . .
H14A H 0.923014 -0.297531 0.271045 0.076 Uiso 1 1 calc R U . . .
C15A C 0.89675(19) -0.19718(15) 0.37041(15) 0.0567(6) Uani 1 1 d . . . . .
H15A H 0.906914 -0.236173 0.412694 0.068 Uiso 1 1 calc R U . . .
C16A C 0.68123(16) 0.21305(13) 0.42467(11) 0.0418(4) Uani 1 1 d . . . . .
C17A C 0.68087(16) 0.29572(14) 0.39204(11) 0.0429(4) Uani 1 1 d . . . . .
C18A C 0.7938(2) 0.44406(15) 0.37377(13) 0.0562(5) Uani 1 1 d . . . . .
H18A H 0.725349 0.474962 0.367429 0.067 Uiso 1 1 calc R U . . .
C19A C 0.8970(2) 0.49305(17) 0.37261(15) 0.0675(6) Uani 1 1 d . . . . .
H19A H 0.899013 0.556882 0.363709 0.081 Uiso 1 1 calc R U . . .
C20A C 1.0060(2) 0.44986(16) 0.38479(13) 0.0574(6) Uani 1 1 d . . . . .
C21A C 1.00312(17) 0.35350(15) 0.39650(12) 0.0465(5) Uani 1 1 d . . . . .
C22A C 0.88815(16) 0.29392(14) 0.39367(11) 0.0423(4) Uani 1 1 d . . . . .
H22A H 0.880136 0.239425 0.344523 0.051 Uiso 1 1 calc R U . . .
C23A C 1.10722(18) 0.31134(18) 0.41072(13) 0.0584(6) Uani 1 1 d . . . . .
H23A H 1.104831 0.247297 0.419064 0.070 Uiso 1 1 calc R U . . .
C24A C 1.2147(2) 0.3643(2) 0.41253(15) 0.0739(7) Uani 1 1 d . . . . .
H24A H 1.284424 0.335660 0.421700 0.089 Uiso 1 1 calc R U . . .
C25A C 1.2188(2) 0.4597(2) 0.40076(17) 0.0862(9) Uani 1 1 d . . . . .
H25A H 1.291196 0.495361 0.402344 0.103 Uiso 1 1 calc R U . . .
C26A C 1.1161(2) 0.5016(2) 0.38676(17) 0.0820(8) Uani 1 1 d . . . . .
H26A H 1.119555 0.565668 0.378391 0.098 Uiso 1 1 calc R U . . .
C27A C 0.57546(19) 0.14472(18) 0.41861(13) 0.0557(5) Uani 1 1 d . . . . .
C28A C 0.3711(2) 0.1094(2) 0.38146(19) 0.0718(10) Uani 0.834(5) 1 d . . P A 1
H28B H 0.321126 0.129374 0.424699 0.108 Uiso 0.834(5) 1 calc R U P A 1
H28C H 0.394580 0.046525 0.387230 0.108 Uiso 0.834(5) 1 calc R U P A 1
H28A H 0.328837 0.106563 0.324065 0.108 Uiso 0.834(5) 1 calc R U P A 1
C28B C 0.4606(13) 0.0168(11) 0.4187(9) 0.072(5) Uani 0.166(5) 1 d . . P A 2
H28E H 0.413752 0.052151 0.457338 0.107 Uiso 0.166(5) 1 calc R U P A 2
H28D H 0.460968 -0.048458 0.429398 0.107 Uiso 0.166(5) 1 calc R U P A 2
H28F H 0.427563 0.015743 0.359079 0.107 Uiso 0.166(5) 1 calc R U P A 2
C29A C 0.56987(18) 0.33554(15) 0.35732(13) 0.0487(5) Uani 1 1 d . . . . .
C30A C 0.4330(2) 0.32667(19) 0.23106(15) 0.0723(7) Uani 1 1 d . . . . .
H30A H 0.412262 0.286020 0.174565 0.108 Uiso 1 1 calc R U . . .
H30B H 0.441535 0.393375 0.224306 0.108 Uiso 1 1 calc R U . . .
H30C H 0.371953 0.316967 0.266560 0.108 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
C1 C2 1.378(3) . ?
C1 C6 1.388(3) . ?
C1 C9 1.471(3) . ?
N1 C9 1.306(2) . ?
N1 C10 1.383(3) . ?
O1 C7 1.430(2) . ?
O1 C22 1.443(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(3) . ?
N2 C8 1.295(2) . ?
N2 C11 1.376(2) . ?
O2 C27 1.330(3) . ?
O2 C28 1.447(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(3) . ?
N3 C17 1.364(3) . ?
N3 C18 1.392(3) . ?
N3 C22 1.450(2) . ?
O3 C27 1.206(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(3) . ?
O4 C29 1.322(3) . ?
O4 C30 1.456(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(3) . ?
O5 C29 1.187(3) . ?
C6 C7 1.525(3) . ?
C7 C8 1.525(2) . ?
C7 C16 1.532(3) . ?
C8 C9 1.422(3) . ?
C10 C11 1.416(3) . ?
C10 C15 1.412(3) . ?
C11 C12 1.403(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.357(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.396(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.361(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.363(3) . ?
C16 C27 1.462(3) . ?
C17 C29 1.507(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.323(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.437(3) . ?
C20 C21 1.394(3) . ?
C20 C26 1.397(3) . ?
C21 C22 1.485(3) . ?
C21 C23 1.383(3) . ?
C22 H22 0.9800 . ?
C23 H23 0.9300 . ?
C23 C24 1.373(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.368(4) . ?
C26 H26 0.9300 . ?
C28 H28G 0.9600 . ?
C28 H28H 0.9600 . ?
C28 H28I 0.9600 . ?
C30 H30D 0.9600 . ?
C30 H30E 0.9600 . ?
C30 H30F 0.9600 . ?
C1A C2A 1.385(3) . ?
C1A C6A 1.392(3) . ?
C1A C9A 1.467(3) . ?
N1A C9A 1.308(2) . ?
N1A C10A 1.377(2) . ?
O1A C7A 1.442(2) . ?
O1A C22A 1.422(2) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.380(3) . ?
N2A C8A 1.296(2) . ?
N2A C11A 1.382(2) . ?
O2A C27A 1.317(3) . ?
O2A C28A 1.453(3) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.376(3) . ?
N3A C17A 1.386(2) . ?
N3A C18A 1.381(2) . ?
N3A C22A 1.461(2) . ?
O3A C27A 1.211(3) . ?
O3A C28B 1.452(13) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.389(3) . ?
O4A C29A 1.317(2) . ?
O4A C30A 1.443(2) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.378(3) . ?
O5A C29A 1.200(2) . ?
C6A C7A 1.522(2) . ?
C7A C8A 1.524(3) . ?
C7A C16A 1.509(2) . ?
C8A C9A 1.431(2) . ?
C10A C11A 1.419(3) . ?
C10A C15A 1.406(3) . ?
C11A C12A 1.408(3) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.367(3) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.393(3) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.355(3) . ?
C15A H15A 0.9300 . ?
C16A C17A 1.346(3) . ?
C16A C27A 1.469(3) . ?
C17A C29A 1.509(3) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.324(3) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.439(3) . ?
C20A C21A 1.396(3) . ?
C20A C26A 1.401(3) . ?
C21A C22A 1.496(3) . ?
C21A C23A 1.385(3) . ?
C22A H22A 0.9800 . ?
C23A H23A 0.9300 . ?
C23A C24A 1.383(3) . ?
C24A H24A 0.9300 . ?
C24A C25A 1.382(4) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.368(4) . ?
C26A H26A 0.9300 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
C28A H28A 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28D 0.9600 . ?
C28B H28F 0.9600 . ?
C30A H30A 0.9600 . ?
C30A H30B 0.9600 . ?
C30A H30C 0.9600 . ?

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
C2 C1 C6 120.51(18) . . ?
C2 C1 C9 131.63(18) . . ?
C6 C1 C9 107.79(17) . . ?
C9 N1 C10 113.94(18) . . ?
C7 O1 C22 110.77(15) . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.8(2) . . ?
C3 C2 H2 120.6 . . ?
C8 N2 C11 114.32(18) . . ?
C27 O2 C28 117.6(2) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.5(2) . . ?
C4 C3 H3 119.7 . . ?
C17 N3 C18 125.36(18) . . ?
C17 N3 C22 112.51(16) . . ?
C18 N3 C22 121.4(2) . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.2(2) . . ?
C5 C4 H4 119.4 . . ?
C29 O4 C30 115.5(2) . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.4(2) . . ?
C6 C5 H5 120.8 . . ?
C1 C6 C7 112.25(16) . . ?
C5 C6 C1 120.50(19) . . ?
C5 C6 C7 127.24(18) . . ?
O1 C7 C6 107.63(16) . . ?
O1 C7 C8 110.36(15) . . ?
O1 C7 C16 110.03(15) . . ?
C6 C7 C16 111.60(16) . . ?
C8 C7 C6 100.91(15) . . ?
C8 C7 C16 115.76(16) . . ?
N2 C8 C7 125.17(18) . . ?
N2 C8 C9 124.63(17) . . ?
C9 C8 C7 110.06(16) . . ?
N1 C9 C1 128.17(18) . . ?
N1 C9 C8 123.07(18) . . ?
C8 C9 C1 108.73(15) . . ?
N1 C10 C11 122.34(17) . . ?
N1 C10 C15 118.9(2) . . ?
C15 C10 C11 118.8(2) . . ?
N2 C11 C10 121.28(18) . . ?
N2 C11 C12 118.8(2) . . ?
C12 C11 C10 119.81(18) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0(2) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.5(2) . . ?
C15 C14 H14 119.3 . . ?
C10 C15 H15 120.2 . . ?
C14 C15 C10 119.5(2) . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C7 119.7(2) . . ?
C17 C16 C27 118.7(2) . . ?
C27 C16 C7 121.43(19) . . ?
N3 C17 C29 117.2(2) . . ?
C16 C17 N3 120.54(18) . . ?
C16 C17 C29 122.2(2) . . ?
N3 C18 H18 119.0 . . ?
C19 C18 N3 122.1(2) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.6(2) . . ?
C20 C19 H19 119.2 . . ?
C21 C20 C19 118.7(2) . . ?
C21 C20 C26 117.8(2) . . ?
C26 C20 C19 123.5(2) . . ?
C20 C21 C22 121.34(19) . . ?
C23 C21 C20 119.9(2) . . ?
C23 C21 C22 118.74(17) . . ?
O1 C22 N3 107.06(14) . . ?
O1 C22 C21 109.43(16) . . ?
O1 C22 H22 108.6 . . ?
N3 C22 C21 114.49(16) . . ?
N3 C22 H22 108.6 . . ?
C21 C22 H22 108.6 . . ?
C21 C23 H23 119.5 . . ?
C24 C23 C21 121.0(2) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.8(2) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.7(3) . . ?
C26 C25 H25 120.2 . . ?
C20 C26 H26 119.1 . . ?
C25 C26 C20 121.8(2) . . ?
C25 C26 H26 119.1 . . ?
O2 C27 C16 113.1(2) . . ?
O3 C27 O2 121.9(2) . . ?
O3 C27 C16 125.0(2) . . ?
O2 C28 H28G 109.5 . . ?
O2 C28 H28H 109.5 . . ?
O2 C28 H28I 109.5 . . ?
H28G C28 H28H 109.5 . . ?
H28G C28 H28I 109.5 . . ?
H28H C28 H28I 109.5 . . ?
O4 C29 C17 110.0(2) . . ?
O5 C29 O4 125.6(2) . . ?
O5 C29 C17 124.3(2) . . ?
O4 C30 H30D 109.5 . . ?
O4 C30 H30E 109.5 . . ?
O4 C30 H30F 109.5 . . ?
H30D C30 H30E 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
C2A C1A C6A 120.18(19) . . ?
C2A C1A C9A 131.03(19) . . ?
C6A C1A C9A 108.79(15) . . ?
C9A N1A C10A 114.36(16) . . ?
C22A O1A C7A 112.21(12) . . ?
C1A C2A H2A 120.6 . . ?
C3A C2A C1A 118.9(2) . . ?
C3A C2A H2A 120.6 . . ?
C8A N2A C11A 114.64(15) . . ?
C27A O2A C28A 114.9(2) . . ?
C2A C3A H3A 119.7 . . ?
C4A C3A C2A 120.7(2) . . ?
C4A C3A H3A 119.7 . . ?
C17A N3A C22A 113.14(15) . . ?
C18A N3A C17A 123.99(17) . . ?
C18A N3A C22A 122.76(16) . . ?
C27A O3A C28B 106.8(7) . . ?
C3A C4A H4A 119.5 . . ?
C3A C4A C5A 121.0(2) . . ?
C5A C4A H4A 119.5 . . ?
C29A O4A C30A 116.50(17) . . ?
C4A C5A H5A 120.9 . . ?
C6A C5A C4A 118.3(2) . . ?
C6A C5A H5A 120.9 . . ?
C1A C6A C7A 111.45(17) . . ?
C5A C6A C1A 120.92(17) . . ?
C5A C6A C7A 127.45(18) . . ?
O1A C7A C6A 104.51(13) . . ?
O1A C7A C8A 111.48(15) . . ?
O1A C7A C16A 110.13(14) . . ?
C6A C7A C8A 101.35(14) . . ?
C16A C7A C6A 114.33(16) . . ?
C16A C7A C8A 114.39(14) . . ?
N2A C8A C7A 126.08(16) . . ?
N2A C8A C9A 123.63(17) . . ?
C9A C8A C7A 110.28(16) . . ?
N1A C9A C1A 128.40(16) . . ?
N1A C9A C8A 123.70(18) . . ?
C8A C9A C1A 107.87(16) . . ?
N1A C10A C11A 121.85(17) . . ?
N1A C10A C15A 119.42(18) . . ?
C15A C10A C11A 118.74(19) . . ?
N2A C11A C10A 121.82(17) . . ?
N2A C11A C12A 119.10(17) . . ?
C12A C11A C10A 119.08(18) . . ?
C11A C12A H12A 119.8 . . ?
C13A C12A C11A 120.4(2) . . ?
C13A C12A H12A 119.8 . . ?
C12A C13A H13A 119.9 . . ?
C12A C13A C14A 120.2(2) . . ?
C14A C13A H13A 119.9 . . ?
C13A C14A H14A 119.5 . . ?
C15A C14A C13A 121.0(2) . . ?
C15A C14A H14A 119.5 . . ?
C10A C15A H15A 119.7 . . ?
C14A C15A C10A 120.6(2) . . ?
C14A C15A H15A 119.7 . . ?
C17A C16A C7A 121.34(16) . . ?
C17A C16A C27A 123.47(18) . . ?
C27A C16A C7A 115.19(17) . . ?
N3A C17A C29A 115.01(16) . . ?
C16A C17A N3A 121.23(17) . . ?
C16A C17A C29A 123.69(17) . . ?
N3A C18A H18A 119.2 . . ?
C19A C18A N3A 121.7(2) . . ?
C19A C18A H18A 119.2 . . ?
C18A C19A H19A 119.2 . . ?
C18A C19A C20A 121.6(2) . . ?
C20A C19A H19A 119.2 . . ?
C21A C20A C19A 119.35(19) . . ?
C21A C20A C26A 118.3(2) . . ?
C26A C20A C19A 122.3(2) . . ?
C20A C21A C22A 120.85(18) . . ?
C23A C21A C20A 120.28(19) . . ?
C23A C21A C22A 118.87(18) . . ?
O1A C22A N3A 108.36(14) . . ?
O1A C22A C21A 108.33(13) . . ?
O1A C22A H22A 108.8 . . ?
N3A C22A C21A 113.67(16) . . ?
N3A C22A H22A 108.8 . . ?
C21A C22A H22A 108.8 . . ?
C21A C23A H23A 119.9 . . ?
C24A C23A C21A 120.1(2) . . ?
C24A C23A H23A 119.9 . . ?
C23A C24A H24A 119.9 . . ?
C25A C24A C23A 120.2(2) . . ?
C25A C24A H24A 119.9 . . ?
C24A C25A H25A 120.1 . . ?
C26A C25A C24A 119.8(2) . . ?
C26A C25A H25A 120.1 . . ?
C20A C26A H26A 119.4 . . ?
C25A C26A C20A 121.2(3) . . ?
C25A C26A H26A 119.4 . . ?
O2A C27A C16A 114.5(2) . . ?
O3A C27A O2A 123.1(2) . . ?
O3A C27A C16A 122.4(2) . . ?
O2A C28A H28B 109.5 . . ?
O2A C28A H28C 109.5 . . ?
O2A C28A H28A 109.5 . . ?
H28B C28A H28C 109.5 . . ?
H28B C28A H28A 109.5 . . ?
H28C C28A H28A 109.5 . . ?
O3A C28B H28E 109.5 . . ?
O3A C28B H28D 109.5 . . ?
O3A C28B H28F 109.5 . . ?
H28E C28B H28D 109.5 . . ?
H28E C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
O4A C29A C17A 109.69(17) . . ?
O5A C29A O4A 126.58(18) . . ?
O5A C29A C17A 123.69(17) . . ?
O4A C30A H30A 109.5 . . ?
O4A C30A H30B 109.5 . . ?
O4A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?

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
C1 C2 C3 C4 0.0(4) . . . . ?
C1 C6 C7 O1 -119.86(17) . . . . ?
C1 C6 C7 C8 -4.2(2) . . . . ?
C1 C6 C7 C16 119.32(18) . . . . ?
N1 C10 C11 N2 -6.4(3) . . . . ?
N1 C10 C11 C12 176.6(2) . . . . ?
N1 C10 C15 C14 -177.4(2) . . . . ?
O1 C7 C8 N2 -57.2(3) . . . . ?
O1 C7 C8 C9 118.69(18) . . . . ?
O1 C7 C16 C17 -6.7(2) . . . . ?
O1 C7 C16 C27 177.99(16) . . . . ?
C2 C1 C6 C5 0.5(3) . . . . ?
C2 C1 C6 C7 179.15(19) . . . . ?
C2 C1 C9 N1 2.5(4) . . . . ?
C2 C1 C9 C8 -175.3(2) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
N2 C8 C9 C1 171.60(19) . . . . ?
N2 C8 C9 N1 -6.3(3) . . . . ?
N2 C11 C12 C13 -175.9(2) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
N3 C17 C29 O4 -121.5(2) . . . . ?
N3 C17 C29 O5 56.6(4) . . . . ?
N3 C18 C19 C20 -2.6(4) . . . . ?
C4 C5 C6 C1 -0.2(3) . . . . ?
C4 C5 C6 C7 -178.6(2) . . . . ?
C5 C6 C7 O1 58.7(3) . . . . ?
C5 C6 C7 C8 174.3(2) . . . . ?
C5 C6 C7 C16 -62.1(3) . . . . ?
C6 C1 C2 C3 -0.4(3) . . . . ?
C6 C1 C9 N1 179.4(2) . . . . ?
C6 C1 C9 C8 1.6(2) . . . . ?
C6 C7 C8 N2 -170.9(2) . . . . ?
C6 C7 C8 C9 5.1(2) . . . . ?
C6 C7 C16 C17 112.7(2) . . . . ?
C6 C7 C16 C27 -62.6(2) . . . . ?
C7 O1 C22 N3 71.12(18) . . . . ?
C7 O1 C22 C21 -164.26(13) . . . . ?
C7 C8 C9 C1 -4.4(2) . . . . ?
C7 C8 C9 N1 177.69(18) . . . . ?
C7 C16 C17 N3 20.9(3) . . . . ?
C7 C16 C17 C29 -161.58(19) . . . . ?
C7 C16 C27 O2 7.8(3) . . . . ?
C7 C16 C27 O3 -169.9(2) . . . . ?
C8 N2 C11 C10 3.9(3) . . . . ?
C8 N2 C11 C12 -179.0(2) . . . . ?
C8 C7 C16 C17 -132.69(19) . . . . ?
C8 C7 C16 C27 52.0(3) . . . . ?
C9 C1 C2 C3 176.1(2) . . . . ?
C9 C1 C6 C5 -176.81(19) . . . . ?
C9 C1 C6 C7 1.9(2) . . . . ?
C9 N1 C10 C11 2.2(3) . . . . ?
C9 N1 C10 C15 -179.1(2) . . . . ?
C10 N1 C9 C1 -173.8(2) . . . . ?
C10 N1 C9 C8 3.7(3) . . . . ?
C10 C11 C12 C13 1.2(4) . . . . ?
C11 N2 C8 C7 177.41(19) . . . . ?
C11 N2 C8 C9 2.1(3) . . . . ?
C11 C10 C15 C14 1.4(4) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
C12 C13 C14 C15 -1.2(5) . . . . ?
C13 C14 C15 C10 0.3(4) . . . . ?
C15 C10 C11 N2 174.9(2) . . . . ?
C15 C10 C11 C12 -2.1(3) . . . . ?
C16 C7 C8 N2 68.5(3) . . . . ?
C16 C7 C8 C9 -115.5(2) . . . . ?
C16 C17 C29 O4 60.9(3) . . . . ?
C16 C17 C29 O5 -121.1(3) . . . . ?
C17 N3 C18 C19 177.1(2) . . . . ?
C17 N3 C22 O1 -56.6(2) . . . . ?
C17 N3 C22 C21 -178.12(17) . . . . ?
C17 C16 C27 O2 -167.47(18) . . . . ?
C17 C16 C27 O3 14.8(3) . . . . ?
C18 N3 C17 C16 -158.7(2) . . . . ?
C18 N3 C17 C29 23.7(3) . . . . ?
C18 N3 C22 O1 114.3(2) . . . . ?
C18 N3 C22 C21 -7.2(3) . . . . ?
C18 C19 C20 C21 -1.8(3) . . . . ?
C18 C19 C20 C26 178.0(2) . . . . ?
C19 C20 C21 C22 1.4(3) . . . . ?
C19 C20 C21 C23 -179.6(2) . . . . ?
C19 C20 C26 C25 179.0(2) . . . . ?
C20 C21 C22 O1 -117.26(19) . . . . ?
C20 C21 C22 N3 2.9(3) . . . . ?
C20 C21 C23 C24 0.5(3) . . . . ?
C21 C20 C26 C25 -1.2(3) . . . . ?
C21 C23 C24 C25 -1.0(4) . . . . ?
C22 O1 C7 C6 -159.86(13) . . . . ?
C22 O1 C7 C8 90.89(17) . . . . ?
C22 O1 C7 C16 -38.06(18) . . . . ?
C22 N3 C17 C16 11.8(3) . . . . ?
C22 N3 C17 C29 -165.84(17) . . . . ?
C22 N3 C18 C19 7.4(3) . . . . ?
C22 C21 C23 C24 179.6(2) . . . . ?
C23 C21 C22 O1 63.7(2) . . . . ?
C23 C21 C22 N3 -176.13(17) . . . . ?
C23 C24 C25 C26 0.4(4) . . . . ?
C24 C25 C26 C20 0.8(4) . . . . ?
C26 C20 C21 C22 -178.43(19) . . . . ?
C26 C20 C21 C23 0.6(3) . . . . ?
C27 C16 C17 N3 -163.72(19) . . . . ?
C27 C16 C17 C29 13.8(3) . . . . ?
C28 O2 C27 O3 -0.9(3) . . . . ?
C28 O2 C27 C16 -178.74(19) . . . . ?
C30 O4 C29 O5 11.6(5) . . . . ?
C30 O4 C29 C17 -170.3(3) . . . . ?
C1A C2A C3A C4A 1.5(3) . . . . ?
C1A C6A C7A O1A -111.19(17) . . . . ?
C1A C6A C7A C8A 4.77(19) . . . . ?
C1A C6A C7A C16A 128.34(17) . . . . ?
N1A C10A C11A N2A -0.4(3) . . . . ?
N1A C10A C11A C12A 179.73(18) . . . . ?
N1A C10A C15A C14A -179.55(19) . . . . ?
O1A C7A C8A N2A -72.9(2) . . . . ?
O1A C7A C8A C9A 108.26(16) . . . . ?
O1A C7A C16A C17A 2.3(2) . . . . ?
O1A C7A C16A C27A -178.79(15) . . . . ?
C2A C1A C6A C5A -1.1(3) . . . . ?
C2A C1A C6A C7A 174.42(16) . . . . ?
C2A C1A C9A N1A 5.7(3) . . . . ?
C2A C1A C9A C8A -176.15(19) . . . . ?
C2A C3A C4A C5A -0.6(3) . . . . ?
N2A C8A C9A C1A -179.32(17) . . . . ?
N2A C8A C9A N1A -1.1(3) . . . . ?
N2A C11A C12A C13A -179.9(2) . . . . ?
C3A C4A C5A C6A -1.1(3) . . . . ?
N3A C17A C29A O4A 85.9(2) . . . . ?
N3A C17A C29A O5A -91.8(2) . . . . ?
N3A C18A C19A C20A -1.9(3) . . . . ?
C4A C5A C6A C1A 1.9(3) . . . . ?
C4A C5A C6A C7A -172.76(17) . . . . ?
C5A C6A C7A O1A 63.9(2) . . . . ?
C5A C6A C7A C8A 179.89(18) . . . . ?
C5A C6A C7A C16A -56.5(2) . . . . ?
C6A C1A C2A C3A -0.7(3) . . . . ?
C6A C1A C9A N1A -174.55(18) . . . . ?
C6A C1A C9A C8A 3.6(2) . . . . ?
C6A C7A C8A N2A 176.35(17) . . . . ?
C6A C7A C8A C9A -2.44(18) . . . . ?
C6A C7A C16A C17A 119.55(19) . . . . ?
C6A C7A C16A C27A -61.5(2) . . . . ?
C7A O1A C22A N3A 67.62(18) . . . . ?
C7A O1A C22A C21A -168.63(15) . . . . ?
C7A C8A C9A C1A -0.49(19) . . . . ?
C7A C8A C9A N1A 177.76(17) . . . . ?
C7A C16A C17A N3A 11.4(3) . . . . ?
C7A C16A C17A C29A -171.86(17) . . . . ?
C7A C16A C27A O2A 168.45(16) . . . . ?
C7A C16A C27A O3A -12.2(3) . . . . ?
C8A N2A C11A C10A -0.1(3) . . . . ?
C8A N2A C11A C12A 179.78(17) . . . . ?
C8A C7A C16A C17A -124.21(19) . . . . ?
C8A C7A C16A C27A 54.7(2) . . . . ?
C9A C1A C2A C3A 179.06(19) . . . . ?
C9A C1A C6A C5A 179.16(17) . . . . ?
C9A C1A C6A C7A -5.4(2) . . . . ?
C9A N1A C10A C11A 0.2(3) . . . . ?
C9A N1A C10A C15A 179.88(17) . . . . ?
C10A N1A C9A C1A 178.38(17) . . . . ?
C10A N1A C9A C8A 0.5(3) . . . . ?
C10A C11A C12A C13A 0.0(3) . . . . ?
C11A N2A C8A C7A -177.85(17) . . . . ?
C11A N2A C8A C9A 0.8(3) . . . . ?
C11A C10A C15A C14A 0.2(3) . . . . ?
C11A C12A C13A C14A -0.2(3) . . . . ?
C12A C13A C14A C15A 0.4(3) . . . . ?
C13A C14A C15A C10A -0.4(3) . . . . ?
C15A C10A C11A N2A 179.90(18) . . . . ?
C15A C10A C11A C12A 0.0(3) . . . . ?
C16A C7A C8A N2A 52.8(2) . . . . ?
C16A C7A C8A C9A -125.97(16) . . . . ?
C16A C17A C29A O4A -91.0(2) . . . . ?
C16A C17A C29A O5A 91.3(3) . . . . ?
C17A N3A C18A C19A 175.24(19) . . . . ?
C17A N3A C22A O1A -52.30(19) . . . . ?
C17A N3A C22A C21A -172.78(14) . . . . ?
C17A C16A C27A O2A -12.6(3) . . . . ?
C17A C16A C27A O3A 166.8(2) . . . . ?
C18A N3A C17A C16A -162.15(18) . . . . ?
C18A N3A C17A C29A 20.9(3) . . . . ?
C18A N3A C22A O1A 123.96(18) . . . . ?
C18A N3A C22A C21A 3.5(2) . . . . ?
C18A C19A C20A C21A 1.2(3) . . . . ?
C18A C19A C20A C26A -177.8(2) . . . . ?
C19A C20A C21A C22A 2.0(3) . . . . ?
C19A C20A C21A C23A -178.23(19) . . . . ?
C19A C20A C26A C25A 178.2(2) . . . . ?
C20A C21A C22A O1A -124.56(19) . . . . ?
C20A C21A C22A N3A -4.1(3) . . . . ?
C20A C21A C23A C24A -0.6(3) . . . . ?
C21A C20A C26A C25A -0.7(4) . . . . ?
C21A C23A C24A C25A 0.4(3) . . . . ?
C22A O1A C7A C6A -164.77(14) . . . . ?
C22A O1A C7A C8A 86.55(17) . . . . ?
C22A O1A C7A C16A -41.53(19) . . . . ?
C22A N3A C17A C16A 14.1(2) . . . . ?
C22A N3A C17A C29A -162.92(15) . . . . ?
C22A N3A C18A C19A -0.6(3) . . . . ?
C22A C21A C23A C24A 179.17(18) . . . . ?
C23A C21A C22A O1A 55.6(2) . . . . ?
C23A C21A C22A N3A 176.12(16) . . . . ?
C23A C24A C25A C26A -0.4(4) . . . . ?
C24A C25A C26A C20A 0.5(4) . . . . ?
C26A C20A C21A C22A -179.03(19) . . . . ?
C26A C20A C21A C23A 0.8(3) . . . . ?
C27A C16A C17A N3A -167.43(17) . . . . ?
C27A C16A C17A C29A 9.3(3) . . . . ?
C28A O2A C27A O3A -3.9(3) . . . . ?
C28A O2A C27A C16A 175.51(19) . . . . ?
C28B O3A C27A O2A 1.2(7) . . . . ?
C28B O3A C27A C16A -178.2(6) . . . . ?
C30A O4A C29A O5A -7.7(3) . . . . ?
C30A O4A C29A C17A 174.70(18) . . . . ?

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

data_psu-486(aa-36)
_database_code_depnum_ccdc_archive 'CCDC 2119397'
loop_
_audit_author_name
_audit_author_address
'Maksim Dmitriev'
;Perm State University
Russia
;
_audit_update_record             
;
2021-10-31 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;
_audit_creation_date             2021-09-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H28 N2 O8'
_chemical_formula_sum            'C31 H28 N2 O8'
_chemical_formula_weight         556.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.1868(16)
_cell_length_b                   11.4255(18)
_cell_length_c                   12.2739(16)
_cell_angle_alpha                95.263(12)
_cell_angle_beta                 107.966(12)
_cell_angle_gamma                103.507(13)
_cell_volume                     1428.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3391
_cell_measurement_temperature    295.15
_cell_measurement_theta_max      29.0220
_cell_measurement_theta_min      3.7530
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10695
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.359
_diffrn_reflns_theta_min         3.425
_diffrn_ambient_temperature      295.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4752
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -5.00   64.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       14.3197   77.0000  -30.0000 69

#__ type_ start__ end____ width___ exp.time_
  2 omega  -17.00   80.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       14.3197   38.0000  150.0000 97

#__ type_ start__ end____ width___ exp.time_
  3 omega  -67.00   50.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       14.3197  -77.0000 -150.0000 117

#__ type_ start__ end____ width___ exp.time_
  4 omega -106.00  -80.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.8666  178.0000    0.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0567817000
_diffrn_orient_matrix_UB_12      0.0413830000
_diffrn_orient_matrix_UB_13      0.0416047000
_diffrn_orient_matrix_UB_21      -0.0243536000
_diffrn_orient_matrix_UB_22      -0.0158858000
_diffrn_orient_matrix_UB_23      0.0451716000
_diffrn_orient_matrix_UB_31      0.0315172000
_diffrn_orient_matrix_UB_32      -0.0473648000
_diffrn_orient_matrix_UB_33      0.0062304000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4505
_reflns_number_total             6592
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.028(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         6592
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      1.045
_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)+(0.0865P)²+0.1786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1804
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C17(H17), C18(H18),
 C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
2.d Idealised Me refined as rotating group:
 C16(H16B,H16C,H16A), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C31(H31A,H31B,
 H31C)
;
_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
C1 C 0.59852(17) 0.74551(16) 0.41307(15) 0.0333(4) Uani 1 1 d . . . . .
N1 N 0.72322(14) 0.73358(14) 0.46142(13) 0.0366(4) Uani 1 1 d . . . . .
O1 O 0.51002(12) 0.71689(12) 0.45030(11) 0.0407(3) Uani 1 1 d . . . . .
C2 C 0.59609(16) 0.81023(16) 0.30804(15) 0.0325(4) Uani 1 1 d . . . . .
N2 N 0.40431(14) 0.90953(13) 0.17024(12) 0.0342(4) Uani 1 1 d . . . . .
O2 O 0.70476(17) 0.9122(2) 0.13816(16) 0.0880(7) Uani 1 1 d . . . . .
C3 C 0.73221(17) 0.82269(16) 0.30483(16) 0.0362(4) Uani 1 1 d . . . . .
O3 O 0.88891(17) 0.8658(2) 0.21717(18) 0.0900(7) Uani 1 1 d . . . . .
C4 C 0.80009(17) 0.77616(16) 0.39357(16) 0.0355(4) Uani 1 1 d . . . . .
O4 O 0.58523(12) 0.93031(11) 0.33843(11) 0.0388(3) Uani 1 1 d . . . . .
C5 C 0.48813(16) 0.73959(16) 0.19606(15) 0.0331(4) Uani 1 1 d . . . . .
O5 O 0.55544(16) 0.56156(13) 0.22918(14) 0.0601(4) Uani 1 1 d . . . . .
C6 C 0.41120(16) 0.79757(16) 0.12564(15) 0.0330(4) Uani 1 1 d . . . . .
O6 O 0.37825(14) 0.54838(12) 0.07567(13) 0.0537(4) Uani 1 1 d . . . . .
C7 C 0.37871(19) 0.99847(18) 0.10416(18) 0.0433(5) Uani 1 1 d . . . . .
H7 H 0.359864 0.981519 0.024139 0.052 Uiso 1 1 calc R U . . .
O7 O 0.20445(14) 0.72976(17) -0.02459(14) 0.0671(5) Uani 1 1 d . . . . .
C8 C 0.3807(2) 1.1076(2) 0.1534(2) 0.0565(6) Uani 1 1 d . . . . .
H8 H 0.360680 1.165443 0.107487 0.068 Uiso 1 1 calc R U . . .
O8 O 0.38351(14) 0.73084(16) -0.06908(12) 0.0579(4) Uani 1 1 d . . . . .
C9 C 0.4137(2) 1.1368(2) 0.2776(2) 0.0551(6) Uani 1 1 d . . . . .
H9 H 0.411968 1.212596 0.310947 0.066 Uiso 1 1 calc R U . . .
C10 C 0.4465(2) 1.05711(18) 0.34487(18) 0.0478(5) Uani 1 1 d . . . . .
H10 H 0.467156 1.078467 0.424778 0.057 Uiso 1 1 calc R U . . .
C11 C 0.45146(17) 0.93534(16) 0.29739(15) 0.0345(4) Uani 1 1 d . . . . .
H11 H 0.398443 0.872530 0.325626 0.041 Uiso 1 1 calc R U . . .
C12 C 0.76579(17) 0.68496(16) 0.56565(15) 0.0350(4) Uani 1 1 d . . . . .
C13 C 0.69767(18) 0.57063(17) 0.57308(17) 0.0408(4) Uani 1 1 d . . . . .
H13 H 0.623098 0.525940 0.511885 0.049 Uiso 1 1 calc R U . . .
C14 C 0.7417(2) 0.5234(2) 0.6727(2) 0.0505(5) Uani 1 1 d . . . . .
H14 H 0.695043 0.446582 0.678004 0.061 Uiso 1 1 calc R U . . .
C15 C 0.8533(2) 0.5866(2) 0.7650(2) 0.0554(6) Uani 1 1 d . . . . .
C16 C 0.9075(3) 0.5285(3) 0.8680(3) 0.0894(10) Uani 1 1 d . . . . .
H16B H 0.931199 0.585724 0.938569 0.134 Uiso 1 1 calc R U . . .
H16C H 0.983325 0.506005 0.862966 0.134 Uiso 1 1 calc R U . . .
H16A H 0.842337 0.456895 0.867885 0.134 Uiso 1 1 calc R U . . .
C17 C 0.9177(2) 0.7015(2) 0.75613(19) 0.0571(6) Uani 1 1 d . . . . .
H17 H 0.992151 0.746404 0.817391 0.069 Uiso 1 1 calc R U . . .
C18 C 0.8745(2) 0.75169(19) 0.65832(18) 0.0496(5) Uani 1 1 d . . . . .
H18 H 0.918408 0.830330 0.654755 0.060 Uiso 1 1 calc R U . . .
C19 C 0.93139(17) 0.75632(17) 0.42201(17) 0.0387(4) Uani 1 1 d . . . . .
C20 C 0.9417(2) 0.6401(2) 0.4041(2) 0.0627(7) Uani 1 1 d . . . . .
H20 H 0.866354 0.574997 0.374611 0.075 Uiso 1 1 calc R U . . .
C21 C 1.0619(3) 0.6179(3) 0.4290(3) 0.0868(10) Uani 1 1 d . . . . .
H21 H 1.067112 0.538150 0.415384 0.104 Uiso 1 1 calc R U . . .
C22 C 1.1735(3) 0.7116(3) 0.4732(3) 0.0782(8) Uani 1 1 d . . . . .
H22 H 1.254675 0.696218 0.489844 0.094 Uiso 1 1 calc R U . . .
C23 C 1.1653(2) 0.8255(3) 0.4926(3) 0.0954(11) Uani 1 1 d . . . . .
H23 H 1.241222 0.889691 0.524766 0.114 Uiso 1 1 calc R U . . .
C24 C 1.0443(2) 0.8490(2) 0.4652(3) 0.0847(10) Uani 1 1 d . . . . .
H24 H 1.040187 0.929390 0.476462 0.102 Uiso 1 1 calc R U . . .
C25 C 0.7718(2) 0.8715(2) 0.21234(19) 0.0484(5) Uani 1 1 d . . . . .
C26 C 0.9397(3) 0.9108(3) 0.1303(3) 0.0972(11) Uani 1 1 d . . . . .
H26A H 0.878244 0.872642 0.053194 0.117 Uiso 1 1 calc R U . . .
H26B H 0.952893 0.998537 0.137797 0.117 Uiso 1 1 calc R U . . .
C27 C 1.0604(4) 0.8829(5) 0.1460(5) 0.164(2) Uani 1 1 d . . . . .
H27A H 1.091729 0.905900 0.084375 0.245 Uiso 1 1 calc R U . . .
H27B H 1.047836 0.796643 0.144800 0.245 Uiso 1 1 calc R U . . .
H27C H 1.123158 0.927101 0.219444 0.245 Uiso 1 1 calc R U . . .
C28 C 0.48016(18) 0.60949(17) 0.16961(17) 0.0390(4) Uani 1 1 d . . . . .
C29 C 0.3613(3) 0.4190(2) 0.0477(3) 0.0721(8) Uani 1 1 d . . . . .
H29A H 0.294928 0.386708 -0.027224 0.108 Uiso 1 1 calc R U . . .
H29B H 0.335562 0.378917 0.105517 0.108 Uiso 1 1 calc R U . . .
H29C H 0.442256 0.405256 0.046059 0.108 Uiso 1 1 calc R U . . .
C30 C 0.31993(18) 0.74745(18) 0.00276(16) 0.0402(4) Uani 1 1 d . . . . .
C31 C 0.3030(3) 0.6856(4) -0.1905(2) 0.0993(11) Uani 1 1 d . . . . .
H31A H 0.354399 0.658828 -0.232224 0.149 Uiso 1 1 calc R U . . .
H31B H 0.270891 0.749786 -0.223690 0.149 Uiso 1 1 calc R U . . .
H31C H 0.230562 0.618151 -0.195661 0.149 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
C1 N1 1.382(2) . ?
C1 O1 1.205(2) . ?
C1 C2 1.540(2) . ?
N1 C4 1.411(2) . ?
N1 C12 1.432(2) . ?
C2 C3 1.509(2) . ?
C2 O4 1.431(2) . ?
C2 C5 1.522(2) . ?
N2 C6 1.373(2) . ?
N2 C7 1.384(2) . ?
N2 C11 1.461(2) . ?
O2 C25 1.194(2) . ?
C3 C4 1.353(2) . ?
C3 C25 1.452(3) . ?
O3 C25 1.311(3) . ?
O3 C26 1.436(3) . ?
C4 C19 1.478(2) . ?
O4 C11 1.441(2) . ?
C5 C6 1.356(2) . ?
C5 C28 1.468(3) . ?
O5 C28 1.205(2) . ?
C6 C30 1.504(2) . ?
O6 C28 1.336(2) . ?
O6 C29 1.440(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.327(3) . ?
O7 C30 1.192(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.440(3) . ?
O8 C30 1.319(2) . ?
O8 C31 1.453(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.324(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.478(3) . ?
C11 H11 0.9800 . ?
C12 C13 1.377(3) . ?
C12 C18 1.381(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.379(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(3) . ?
C15 C16 1.508(3) . ?
C15 C17 1.374(3) . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 H16A 0.9600 . ?
C17 H17 0.9300 . ?
C17 C18 1.379(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.363(3) . ?
C19 C24 1.363(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.373(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.359(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.330(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(3) . ?
C24 H24 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.419(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

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 C1 C2 107.57(14) . . ?
O1 C1 N1 126.16(16) . . ?
O1 C1 C2 126.15(15) . . ?
C1 N1 C4 110.16(14) . . ?
C1 N1 C12 123.92(15) . . ?
C4 N1 C12 125.92(14) . . ?
C3 C2 C1 101.85(13) . . ?
C3 C2 C5 113.79(15) . . ?
O4 C2 C1 107.38(14) . . ?
O4 C2 C3 107.93(13) . . ?
O4 C2 C5 112.15(13) . . ?
C5 C2 C1 113.04(14) . . ?
C6 N2 C7 123.71(15) . . ?
C6 N2 C11 113.15(13) . . ?
C7 N2 C11 122.14(16) . . ?
C4 C3 C2 109.55(15) . . ?
C4 C3 C25 128.97(17) . . ?
C25 C3 C2 121.37(15) . . ?
C25 O3 C26 118.9(2) . . ?
N1 C4 C19 118.43(15) . . ?
C3 C4 N1 110.72(15) . . ?
C3 C4 C19 130.67(17) . . ?
C2 O4 C11 111.88(13) . . ?
C6 C5 C2 120.58(16) . . ?
C6 C5 C28 124.26(17) . . ?
C28 C5 C2 115.09(14) . . ?
N2 C6 C30 114.07(14) . . ?
C5 C6 N2 118.99(16) . . ?
C5 C6 C30 126.71(17) . . ?
C28 O6 C29 116.30(17) . . ?
N2 C7 H7 119.5 . . ?
C8 C7 N2 120.91(19) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.35(18) . . ?
C9 C8 H8 119.8 . . ?
C30 O8 C31 115.72(19) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.7(2) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 118.8 . . ?
C9 C10 C11 122.3(2) . . ?
C11 C10 H10 118.8 . . ?
N2 C11 C10 112.87(14) . . ?
N2 C11 H11 109.1 . . ?
O4 C11 N2 108.11(14) . . ?
O4 C11 C10 108.56(15) . . ?
O4 C11 H11 109.1 . . ?
C10 C11 H11 109.1 . . ?
C13 C12 N1 119.51(16) . . ?
C13 C12 C18 119.94(16) . . ?
C18 C12 N1 120.55(16) . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 118.97(18) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 118.9 . . ?
C13 C14 C15 122.15(18) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 C16 121.3(2) . . ?
C17 C15 C14 117.58(18) . . ?
C17 C15 C16 120.9(2) . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H16B C16 H16A 109.5 . . ?
H16C C16 H16A 109.5 . . ?
C15 C17 H17 119.3 . . ?
C15 C17 C18 121.4(2) . . ?
C18 C17 H17 119.3 . . ?
C12 C18 H18 120.1 . . ?
C17 C18 C12 119.90(19) . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C4 119.13(18) . . ?
C24 C19 C4 123.27(18) . . ?
C24 C19 C20 117.60(19) . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.9(2) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(2) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.4(2) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 121.1(2) . . ?
C19 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
O2 C25 C3 123.93(19) . . ?
O2 C25 O3 122.77(19) . . ?
O3 C25 C3 113.31(17) . . ?
O3 C26 H26A 110.0 . . ?
O3 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
C27 C26 O3 108.5(3) . . ?
C27 C26 H26A 110.0 . . ?
C27 C26 H26B 110.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O5 C28 C5 123.26(18) . . ?
O5 C28 O6 123.27(18) . . ?
O6 C28 C5 113.41(15) . . ?
O6 C29 H29A 109.5 . . ?
O6 C29 H29B 109.5 . . ?
O6 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O7 C30 C6 122.66(18) . . ?
O7 C30 O8 125.30(18) . . ?
O8 C30 C6 111.99(16) . . ?
O8 C31 H31A 109.5 . . ?
O8 C31 H31B 109.5 . . ?
O8 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

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
C1 N1 C4 C3 3.5(2) . . . . ?
C1 N1 C4 C19 -172.11(16) . . . . ?
C1 N1 C12 C13 55.4(2) . . . . ?
C1 N1 C12 C18 -124.7(2) . . . . ?
C1 C2 C3 C4 -1.25(19) . . . . ?
C1 C2 C3 C25 175.28(18) . . . . ?
C1 C2 O4 C11 -95.43(15) . . . . ?
C1 C2 C5 C6 134.13(17) . . . . ?
C1 C2 C5 C28 -48.9(2) . . . . ?
N1 C1 C2 C3 3.26(18) . . . . ?
N1 C1 C2 O4 -110.02(15) . . . . ?
N1 C1 C2 C5 125.76(16) . . . . ?
N1 C4 C19 C20 67.8(3) . . . . ?
N1 C4 C19 C24 -112.6(3) . . . . ?
N1 C12 C13 C14 178.22(17) . . . . ?
N1 C12 C18 C17 -177.1(2) . . . . ?
O1 C1 N1 C4 179.72(18) . . . . ?
O1 C1 N1 C12 -0.4(3) . . . . ?
O1 C1 C2 C3 179.37(18) . . . . ?
O1 C1 C2 O4 66.1(2) . . . . ?
O1 C1 C2 C5 -58.1(2) . . . . ?
C2 C1 N1 C4 -4.2(2) . . . . ?
C2 C1 N1 C12 175.68(15) . . . . ?
C2 C3 C4 N1 -1.2(2) . . . . ?
C2 C3 C4 C19 173.71(18) . . . . ?
C2 C3 C25 O2 5.2(3) . . . . ?
C2 C3 C25 O3 -174.22(19) . . . . ?
C2 O4 C11 N2 -64.45(17) . . . . ?
C2 O4 C11 C10 172.79(14) . . . . ?
C2 C5 C6 N2 -19.0(2) . . . . ?
C2 C5 C6 C30 166.92(16) . . . . ?
C2 C5 C28 O5 -2.4(3) . . . . ?
C2 C5 C28 O6 175.13(15) . . . . ?
N2 C6 C30 O7 -58.4(2) . . . . ?
N2 C6 C30 O8 119.20(18) . . . . ?
N2 C7 C8 C9 2.0(3) . . . . ?
C3 C2 O4 C11 155.46(13) . . . . ?
C3 C2 C5 C6 -110.32(18) . . . . ?
C3 C2 C5 C28 66.69(19) . . . . ?
C3 C4 C19 C20 -106.8(3) . . . . ?
C3 C4 C19 C24 72.8(3) . . . . ?
C4 N1 C12 C13 -124.8(2) . . . . ?
C4 N1 C12 C18 55.1(3) . . . . ?
C4 C3 C25 O2 -179.0(2) . . . . ?
C4 C3 C25 O3 1.6(3) . . . . ?
C4 C19 C20 C21 179.7(2) . . . . ?
C4 C19 C24 C23 178.7(3) . . . . ?
O4 C2 C3 C4 111.63(16) . . . . ?
O4 C2 C3 C25 -71.8(2) . . . . ?
O4 C2 C5 C6 12.6(2) . . . . ?
O4 C2 C5 C28 -170.44(15) . . . . ?
C5 C2 C3 C4 -123.22(17) . . . . ?
C5 C2 C3 C25 53.3(2) . . . . ?
C5 C2 O4 C11 29.33(19) . . . . ?
C5 C6 C30 O7 115.9(2) . . . . ?
C5 C6 C30 O8 -66.5(2) . . . . ?
C6 N2 C7 C8 -176.09(19) . . . . ?
C6 N2 C11 O4 58.64(18) . . . . ?
C6 N2 C11 C10 178.73(16) . . . . ?
C6 C5 C28 O5 174.52(19) . . . . ?
C6 C5 C28 O6 -8.0(3) . . . . ?
C7 N2 C6 C5 151.68(17) . . . . ?
C7 N2 C6 C30 -33.5(2) . . . . ?
C7 N2 C11 O4 -110.29(17) . . . . ?
C7 N2 C11 C10 9.8(2) . . . . ?
C7 C8 C9 C10 2.1(4) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C9 C10 C11 N2 -5.7(3) . . . . ?
C9 C10 C11 O4 114.1(2) . . . . ?
C11 N2 C6 C5 -17.1(2) . . . . ?
C11 N2 C6 C30 157.72(15) . . . . ?
C11 N2 C7 C8 -8.3(3) . . . . ?
C12 N1 C4 C3 -176.36(17) . . . . ?
C12 N1 C4 C19 8.0(3) . . . . ?
C12 C13 C14 C15 -0.8(3) . . . . ?
C13 C12 C18 C17 2.8(3) . . . . ?
C13 C14 C15 C16 -173.8(2) . . . . ?
C13 C14 C15 C17 2.1(3) . . . . ?
C14 C15 C17 C18 -0.9(4) . . . . ?
C15 C17 C18 C12 -1.4(4) . . . . ?
C16 C15 C17 C18 175.0(3) . . . . ?
C18 C12 C13 C14 -1.7(3) . . . . ?
C19 C20 C21 C22 0.7(5) . . . . ?
C20 C19 C24 C23 -1.6(5) . . . . ?
C20 C21 C22 C23 0.1(5) . . . . ?
C21 C22 C23 C24 -1.7(6) . . . . ?
C22 C23 C24 C19 2.4(6) . . . . ?
C24 C19 C20 C21 0.1(4) . . . . ?
C25 C3 C4 N1 -177.38(19) . . . . ?
C25 C3 C4 C19 -2.5(4) . . . . ?
C25 O3 C26 C27 -173.7(3) . . . . ?
C26 O3 C25 O2 0.4(4) . . . . ?
C26 O3 C25 C3 179.8(3) . . . . ?
C28 C5 C6 N2 164.24(16) . . . . ?
C28 C5 C6 C30 -9.8(3) . . . . ?
C29 O6 C28 C5 -177.41(19) . . . . ?
C29 O6 C28 O5 0.1(3) . . . . ?
C31 O8 C30 C6 -178.4(2) . . . . ?
C31 O8 C30 O7 -0.9(3) . . . . ?

_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_psu-1152(r-312-r)
_database_code_depnum_ccdc_archive 'CCDC 2119398'
loop_
_audit_author_name
_audit_author_address
'Maksim Dmitriev'
;Perm State University
Russia
;
_audit_update_record             
;
2021-10-31 deposited with the CCDC.	2021-12-15 downloaded from the CCDC.
;
_audit_creation_date             2020-10-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C30 H21 N3 O5'
_chemical_formula_sum            'C30 H21 N3 O5'
_chemical_formula_weight         503.50
_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/n 1'
_space_group_name_Hall           '-P 2yn'
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                   8.7697(18)
_cell_length_b                   19.206(5)
_cell_length_c                   14.480(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.70(2)
_cell_angle_gamma                90
_cell_volume                     2430.7(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2616
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.4850
_cell_measurement_theta_min      3.0930
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.954
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16407
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.443
_diffrn_reflns_theta_min         2.822
_diffrn_ambient_temperature      295.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4752
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -38.00    5.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.3197  -38.0000   90.0000 43

#__ type_ start__ end____ width___ exp.time_
  2 omega   68.00   93.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       13.8509   38.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega  -94.00   21.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.3197  -77.0000    0.0000 115

#__ type_ start__ end____ width___ exp.time_
  4 omega  -12.00   30.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.3197  -99.0000 -150.0000 42

#__ type_ start__ end____ width___ exp.time_
  5 omega  -68.00  -16.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.3197  -19.0000 -150.0000 52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0268971000
_diffrn_orient_matrix_UB_12      0.0346607000
_diffrn_orient_matrix_UB_13      0.0028009000
_diffrn_orient_matrix_UB_21      -0.0645830000
_diffrn_orient_matrix_UB_22      -0.0121264000
_diffrn_orient_matrix_UB_23      0.0218624000
_diffrn_orient_matrix_UB_31      0.0411654000
_diffrn_orient_matrix_UB_32      0.0038897000
_diffrn_orient_matrix_UB_33      0.0439188000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2816
_reflns_number_total             5791
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.0056(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5791
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.0652
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0959P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.2173
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C17(H17), C18(H18),
 C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C30(H30A,H30B,H30C)
;
_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 0.96983(17) 0.23984(9) 0.42486(12) 0.0573(5) Uani 1 1 d . . . . .
O2 O 0.5577(2) 0.42339(10) 0.40273(13) 0.0713(6) Uani 1 1 d . . . . .
O3 O 0.53254(19) 0.36612(10) 0.26730(12) 0.0657(5) Uani 1 1 d . . . . .
O4 O 0.5515(2) 0.17575(11) 0.27514(15) 0.0824(7) Uani 1 1 d . . . . .
O5 O 0.43960(18) 0.25337(10) 0.36366(13) 0.0672(6) Uani 1 1 d . . . . .
N1 N 0.8528(2) 0.35048(11) 0.42601(14) 0.0559(6) Uani 1 1 d . . . . .
N2 N 0.7543(2) 0.11639(11) 0.47169(14) 0.0563(6) Uani 1 1 d . . . . .
N3 N 0.8740(3) 0.02030(12) 0.34333(16) 0.0680(6) Uani 1 1 d . . . . .
C1 C 0.7201(3) 0.32685(13) 0.37694(15) 0.0505(6) Uani 1 1 d . . . . .
C2 C 0.7061(3) 0.25720(13) 0.36173(16) 0.0509(6) Uani 1 1 d . . . . .
C3 C 0.8438(2) 0.21013(14) 0.36689(16) 0.0524(6) Uani 1 1 d . . . . .
C4 C 0.9242(3) 0.29512(14) 0.48273(17) 0.0616(7) Uani 1 1 d . . . . .
H4 H 0.849305 0.276946 0.523220 0.074 Uiso 1 1 calc R U . . .
C5 C 1.0608(3) 0.31909(18) 0.5411(2) 0.0795(10) Uani 1 1 d . . . . .
H5 H 1.099331 0.291717 0.590629 0.095 Uiso 1 1 calc R U . . .
C6 C 1.1287(3) 0.3784(2) 0.5243(2) 0.0869(10) Uani 1 1 d . . . . .
H6 H 1.213539 0.391840 0.562981 0.104 Uiso 1 1 calc R U . . .
C7 C 1.0767(3) 0.42363(16) 0.4482(2) 0.0727(8) Uani 1 1 d . . . . .
C8 C 0.9398(3) 0.40700(14) 0.3966(2) 0.0596(7) Uani 1 1 d . . . . .
C9 C 0.8939(3) 0.44749(15) 0.3202(2) 0.0683(8) Uani 1 1 d . . . . .
H9 H 0.805697 0.435625 0.283539 0.082 Uiso 1 1 calc R U . . .
C10 C 0.9769(4) 0.50510(17) 0.2977(3) 0.0842(9) Uani 1 1 d . . . . .
H10 H 0.942181 0.531941 0.246783 0.101 Uiso 1 1 calc R U . . .
C11 C 1.1081(4) 0.5237(2) 0.3479(3) 0.1010(12) Uani 1 1 d . . . . .
H11 H 1.162535 0.562923 0.332339 0.121 Uiso 1 1 calc R U . . .
C12 C 1.1583(4) 0.4831(2) 0.4220(3) 0.0928(11) Uani 1 1 d . . . . .
H12 H 1.248824 0.495033 0.456334 0.111 Uiso 1 1 calc R U . . .
C13 C 0.8180(2) 0.13530(14) 0.39759(17) 0.0526(6) Uani 1 1 d . . . . .
C14 C 0.8747(3) 0.08817(14) 0.33244(17) 0.0554(7) Uani 1 1 d . . . . .
C15 C 0.9287(3) 0.12739(14) 0.25531(17) 0.0552(7) Uani 1 1 d . . . . .
C16 C 0.9051(3) 0.19859(14) 0.27203(16) 0.0528(6) Uani 1 1 d . . . . .
C17 C 0.9405(3) 0.24824(16) 0.20864(18) 0.0618(7) Uani 1 1 d . . . . .
H17 H 0.923826 0.295251 0.219487 0.074 Uiso 1 1 calc R U . . .
C18 C 1.0020(3) 0.22619(18) 0.12757(19) 0.0723(8) Uani 1 1 d . . . . .
H18 H 1.026038 0.258862 0.083647 0.087 Uiso 1 1 calc R U . . .
C19 C 1.0276(3) 0.15575(19) 0.1119(2) 0.0730(8) Uani 1 1 d . . . . .
H19 H 1.070375 0.141991 0.058064 0.088 Uiso 1 1 calc R U . . .
C20 C 0.9906(3) 0.10643(16) 0.17487(18) 0.0650(7) Uani 1 1 d . . . . .
H20 H 1.006863 0.059443 0.163651 0.078 Uiso 1 1 calc R U . . .
C21 C 0.8096(3) -0.00227(15) 0.42180(19) 0.0655(7) Uani 1 1 d . . . . .
C22 C 0.7483(3) 0.04450(14) 0.48425(18) 0.0572(7) Uani 1 1 d . . . . .
C23 C 0.6791(3) 0.01778(16) 0.56056(19) 0.0683(8) Uani 1 1 d . . . . .
H23 H 0.638191 0.048142 0.602040 0.082 Uiso 1 1 calc R U . . .
C24 C 0.6710(4) -0.05265(18) 0.5747(2) 0.0858(10) Uani 1 1 d . . . . .
H24 H 0.624473 -0.069812 0.625488 0.103 Uiso 1 1 calc R U . . .
C25 C 0.7328(5) -0.09878(19) 0.5129(3) 0.1004(12) Uani 1 1 d . . . . .
H25 H 0.726931 -0.146508 0.522778 0.120 Uiso 1 1 calc R U . . .
C26 C 0.8011(4) -0.07441(17) 0.4385(3) 0.0919(10) Uani 1 1 d . . . . .
H26 H 0.842722 -0.105562 0.398329 0.110 Uiso 1 1 calc R U . . .
C27 C 0.5951(3) 0.37828(14) 0.35260(18) 0.0543(6) Uani 1 1 d . . . . .
C28 C 0.3933(3) 0.40497(17) 0.2404(2) 0.0835(10) Uani 1 1 d . . . . .
H28A H 0.346586 0.386754 0.183107 0.125 Uiso 1 1 calc R U . . .
H28B H 0.417985 0.453188 0.232468 0.125 Uiso 1 1 calc R U . . .
H28C H 0.323446 0.400580 0.287742 0.125 Uiso 1 1 calc R U . . .
C29 C 0.5594(3) 0.22390(15) 0.32754(18) 0.0567(7) Uani 1 1 d . . . . .
C30 C 0.2928(3) 0.23577(17) 0.3174(2) 0.0882(10) Uani 1 1 d . . . . .
H30A H 0.286238 0.253735 0.255285 0.132 Uiso 1 1 calc R U . . .
H30B H 0.213004 0.255784 0.350444 0.132 Uiso 1 1 calc R U . . .
H30C H 0.281312 0.186063 0.315503 0.132 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 C3 1.449(3) . ?
O1 C4 1.430(3) . ?
O2 C27 1.193(3) . ?
O3 C27 1.330(3) . ?
O3 C28 1.457(3) . ?
O4 C29 1.195(3) . ?
O5 C29 1.337(3) . ?
O5 C30 1.442(3) . ?
N1 C1 1.389(3) . ?
N1 C4 1.454(3) . ?
N1 C8 1.412(3) . ?
N2 C13 1.301(3) . ?
N2 C22 1.394(3) . ?
N3 C14 1.313(3) . ?
N3 C21 1.380(4) . ?
C1 C2 1.360(3) . ?
C1 C27 1.497(3) . ?
C2 C3 1.505(3) . ?
C2 C29 1.485(3) . ?
C3 C13 1.527(4) . ?
C3 C16 1.532(3) . ?
C4 H4 0.9800 . ?
C4 C5 1.481(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.318(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.447(5) . ?
C7 C8 1.397(4) . ?
C7 C12 1.416(5) . ?
C8 C9 1.385(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.357(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.370(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.426(3) . ?
C14 C15 1.458(3) . ?
C15 C16 1.407(4) . ?
C15 C20 1.385(3) . ?
C16 C17 1.376(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.397(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.393(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.373(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.412(4) . ?
C21 C26 1.409(4) . ?
C22 C23 1.401(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.371(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.400(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.357(4) . ?
C26 H26 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 O1 C3 113.28(17) . . ?
C27 O3 C28 115.6(2) . . ?
C29 O5 C30 114.8(2) . . ?
C1 N1 C4 110.7(2) . . ?
C1 N1 C8 123.2(2) . . ?
C8 N1 C4 120.9(2) . . ?
C13 N2 C22 114.0(2) . . ?
C14 N3 C21 114.7(2) . . ?
N1 C1 C27 118.2(2) . . ?
C2 C1 N1 117.7(2) . . ?
C2 C1 C27 123.8(2) . . ?
C1 C2 C3 121.4(2) . . ?
C1 C2 C29 122.8(2) . . ?
C29 C2 C3 115.3(2) . . ?
O1 C3 C2 111.28(19) . . ?
O1 C3 C13 109.05(18) . . ?
O1 C3 C16 105.64(18) . . ?
C2 C3 C13 116.24(19) . . ?
C2 C3 C16 112.4(2) . . ?
C13 C3 C16 101.3(2) . . ?
O1 C4 N1 109.89(19) . . ?
O1 C4 H4 108.6 . . ?
O1 C4 C5 108.3(2) . . ?
N1 C4 H4 108.6 . . ?
N1 C4 C5 112.7(2) . . ?
C5 C4 H4 108.6 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 118.6 . . ?
C5 C6 C7 122.7(3) . . ?
C7 C6 H6 118.6 . . ?
C8 C7 C6 118.2(3) . . ?
C8 C7 C12 118.2(3) . . ?
C12 C7 C6 123.6(3) . . ?
C7 C8 N1 118.5(3) . . ?
C9 C8 N1 122.9(2) . . ?
C9 C8 C7 118.6(3) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.7(4) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 120.8 . . ?
C10 C11 C12 118.3(4) . . ?
C12 C11 H11 120.8 . . ?
C7 C12 H12 118.9 . . ?
C11 C12 C7 122.1(3) . . ?
C11 C12 H12 118.9 . . ?
N2 C13 C3 125.9(2) . . ?
N2 C13 C14 124.4(2) . . ?
C14 C13 C3 109.7(2) . . ?
N3 C14 C13 123.0(2) . . ?
N3 C14 C15 127.6(2) . . ?
C13 C14 C15 109.4(2) . . ?
C16 C15 C14 108.0(2) . . ?
C20 C15 C14 131.9(3) . . ?
C20 C15 C16 120.0(3) . . ?
C15 C16 C3 111.2(2) . . ?
C17 C16 C3 127.8(2) . . ?
C17 C16 C15 120.9(2) . . ?
C16 C17 H17 120.9 . . ?
C16 C17 C18 118.3(3) . . ?
C18 C17 H17 120.9 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C15 C20 H20 120.4 . . ?
C19 C20 C15 119.3(3) . . ?
C19 C20 H20 120.4 . . ?
N3 C21 C22 122.0(3) . . ?
N3 C21 C26 118.8(3) . . ?
C26 C21 C22 119.2(3) . . ?
N2 C22 C21 121.8(2) . . ?
N2 C22 C23 119.3(3) . . ?
C23 C22 C21 119.0(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.1(3) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.5(3) . . ?
C25 C26 H26 119.7 . . ?
O2 C27 O3 125.4(2) . . ?
O2 C27 C1 124.6(2) . . ?
O3 C27 C1 109.9(2) . . ?
O3 C28 H28A 109.5 . . ?
O3 C28 H28B 109.5 . . ?
O3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O4 C29 O5 124.7(2) . . ?
O4 C29 C2 123.3(2) . . ?
O5 C29 C2 112.0(2) . . ?
O5 C30 H30A 109.5 . . ?
O5 C30 H30B 109.5 . . ?
O5 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

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 C3 C13 N2 74.8(3) . . . . ?
O1 C3 C13 C14 -105.1(2) . . . . ?
O1 C3 C16 C15 107.4(2) . . . . ?
O1 C3 C16 C17 -70.5(3) . . . . ?
O1 C4 C5 C6 105.6(3) . . . . ?
N1 C1 C2 C3 -20.7(3) . . . . ?
N1 C1 C2 C29 167.3(2) . . . . ?
N1 C1 C27 O2 -39.9(3) . . . . ?
N1 C1 C27 O3 140.1(2) . . . . ?
N1 C4 C5 C6 -16.1(4) . . . . ?
N1 C8 C9 C10 175.5(2) . . . . ?
N2 C13 C14 N3 -3.1(4) . . . . ?
N2 C13 C14 C15 176.2(2) . . . . ?
N2 C22 C23 C24 179.8(2) . . . . ?
N3 C14 C15 C16 179.0(2) . . . . ?
N3 C14 C15 C20 0.5(4) . . . . ?
N3 C21 C22 N2 -2.2(4) . . . . ?
N3 C21 C22 C23 177.4(2) . . . . ?
N3 C21 C26 C25 -177.2(3) . . . . ?
C1 N1 C4 O1 62.9(3) . . . . ?
C1 N1 C4 C5 -176.2(2) . . . . ?
C1 N1 C8 C7 -176.0(2) . . . . ?
C1 N1 C8 C9 5.4(4) . . . . ?
C1 C2 C3 O1 24.3(3) . . . . ?
C1 C2 C3 C13 149.9(2) . . . . ?
C1 C2 C3 C16 -94.0(3) . . . . ?
C1 C2 C29 O4 143.8(3) . . . . ?
C1 C2 C29 O5 -37.4(3) . . . . ?
C2 C1 C27 O2 133.6(3) . . . . ?
C2 C1 C27 O3 -46.5(3) . . . . ?
C2 C3 C13 N2 -51.9(3) . . . . ?
C2 C3 C13 C14 128.1(2) . . . . ?
C2 C3 C16 C15 -131.0(2) . . . . ?
C2 C3 C16 C17 51.1(3) . . . . ?
C3 O1 C4 N1 -58.9(3) . . . . ?
C3 O1 C4 C5 177.7(2) . . . . ?
C3 C2 C29 O4 -28.6(4) . . . . ?
C3 C2 C29 O5 150.2(2) . . . . ?
C3 C13 C14 N3 176.9(2) . . . . ?
C3 C13 C14 C15 -3.9(2) . . . . ?
C3 C16 C17 C18 177.1(2) . . . . ?
C4 O1 C3 C2 16.2(3) . . . . ?
C4 O1 C3 C13 -113.3(2) . . . . ?
C4 O1 C3 C16 138.5(2) . . . . ?
C4 N1 C1 C2 -22.7(3) . . . . ?
C4 N1 C1 C27 151.2(2) . . . . ?
C4 N1 C8 C7 -23.6(3) . . . . ?
C4 N1 C8 C9 157.7(2) . . . . ?
C4 C5 C6 C7 -0.6(5) . . . . ?
C5 C6 C7 C8 6.8(5) . . . . ?
C5 C6 C7 C12 -172.0(3) . . . . ?
C6 C7 C8 N1 5.2(4) . . . . ?
C6 C7 C8 C9 -176.1(3) . . . . ?
C6 C7 C12 C11 178.1(3) . . . . ?
C7 C8 C9 C10 -3.2(4) . . . . ?
C8 N1 C1 C2 132.1(3) . . . . ?
C8 N1 C1 C27 -54.0(3) . . . . ?
C8 N1 C4 O1 -92.5(3) . . . . ?
C8 N1 C4 C5 28.3(3) . . . . ?
C8 C7 C12 C11 -0.8(5) . . . . ?
C8 C9 C10 C11 1.4(5) . . . . ?
C9 C10 C11 C12 0.6(5) . . . . ?
C10 C11 C12 C7 -0.9(5) . . . . ?
C12 C7 C8 N1 -175.9(3) . . . . ?
C12 C7 C8 C9 2.8(4) . . . . ?
C13 N2 C22 C21 1.1(3) . . . . ?
C13 N2 C22 C23 -178.6(2) . . . . ?
C13 C3 C16 C15 -6.3(2) . . . . ?
C13 C3 C16 C17 175.8(2) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C13 C14 C15 C20 -178.7(2) . . . . ?
C14 N3 C21 C22 0.6(4) . . . . ?
C14 N3 C21 C26 178.9(3) . . . . ?
C14 C15 C16 C3 4.3(3) . . . . ?
C14 C15 C16 C17 -177.6(2) . . . . ?
C14 C15 C20 C19 178.0(2) . . . . ?
C15 C16 C17 C18 -0.7(4) . . . . ?
C16 C3 C13 N2 -174.1(2) . . . . ?
C16 C3 C13 C14 6.0(2) . . . . ?
C16 C15 C20 C19 -0.3(4) . . . . ?
C16 C17 C18 C19 -0.4(4) . . . . ?
C17 C18 C19 C20 1.2(4) . . . . ?
C18 C19 C20 C15 -0.8(4) . . . . ?
C20 C15 C16 C3 -177.01(19) . . . . ?
C20 C15 C16 C17 1.1(3) . . . . ?
C21 N3 C14 C13 1.8(3) . . . . ?
C21 N3 C14 C15 -177.3(2) . . . . ?
C21 C22 C23 C24 0.1(4) . . . . ?
C22 N2 C13 C3 -178.55(19) . . . . ?
C22 N2 C13 C14 1.4(3) . . . . ?
C22 C21 C26 C25 1.1(5) . . . . ?
C22 C23 C24 C25 0.2(4) . . . . ?
C23 C24 C25 C26 0.0(5) . . . . ?
C24 C25 C26 C21 -0.7(5) . . . . ?
C26 C21 C22 N2 179.5(3) . . . . ?
C26 C21 C22 C23 -0.8(4) . . . . ?
C27 C1 C2 C3 165.8(2) . . . . ?
C27 C1 C2 C29 -6.2(4) . . . . ?
C28 O3 C27 O2 -9.6(4) . . . . ?
C28 O3 C27 C1 170.4(2) . . . . ?
C29 C2 C3 O1 -163.20(19) . . . . ?
C29 C2 C3 C13 -37.6(3) . . . . ?
C29 C2 C3 C16 78.5(3) . . . . ?
C30 O5 C29 O4 -15.7(4) . . . . ?
C30 O5 C29 C2 165.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
