# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_ln221_auto
_database_code_depnum_ccdc_archive 'CCDC 2171098'
loop_
_audit_author_name
_audit_author_address
'Ning Li'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2022-05-06 deposited with the CCDC.	2022-08-31 downloaded from the CCDC.
;
_audit_creation_date             2022-03-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C29 H23 N O7'
_chemical_formula_sum            'C29 H23 N O7'
_chemical_formula_weight         497.48
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         c20h20n2o2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.7964(2)
_cell_length_b                   12.7829(2)
_cell_length_c                   16.2814(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2455.11(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8442
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.9040
_cell_measurement_theta_min      4.3950
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.856
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18417
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.964
_diffrn_reflns_theta_min         4.397
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2169
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -16.00   1.00    7.00    --  -40.26 -38.00   0.00   99
  2  ω    -34.00  65.00   1.00    7.00    --   40.26 -38.00 120.00   99
  3  ω      6.00  81.00   1.00    7.00    --   40.26 -99.00 -90.00   75
  4  ω     23.00 107.00   1.00   14.00    --  106.05 -94.00  90.00   84
  5  ω    103.00 178.00   1.00   14.00    --  106.05  77.00 150.00   75
  6  ω     97.00 178.00   1.00   14.00    --  106.05 125.00 150.00   81
  7  ω     23.00 107.00   1.00   14.00    --  106.05 -94.00 150.00   84
  8  ω    103.00 178.00   1.00   14.00    --  106.05  77.00-180.00   75
  9  ω    103.00 178.00   1.00   14.00    --  106.05  77.00 -60.00   75
 10  ω     30.00 134.00   1.00   14.00    --  106.05 -30.00   0.00  104
 11  ω   -113.00 -63.00   1.00    7.00    --  -40.26-147.00 -66.00   50
 12  ω   -112.00 -12.00   1.00    7.00    --  -40.26 -57.00 150.00  100
 13  ω   -112.00 -12.00   1.00    7.00    --  -40.26 -57.00 -90.00  100
 14  ω     23.00  52.00   1.00   14.00    --  106.05 -94.00 -90.00   29
 15  ω    103.00 178.00   1.00   14.00    --  106.05  77.00   0.00   75
 16  ω     80.00 178.00   1.00   14.00    --  106.05  45.00  90.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0079422000
_diffrn_orient_matrix_UB_12      0.0886734000
_diffrn_orient_matrix_UB_13      -0.0638620000
_diffrn_orient_matrix_UB_21      -0.0079204000
_diffrn_orient_matrix_UB_22      -0.0809662000
_diffrn_orient_matrix_UB_23      -0.0698903000
_diffrn_orient_matrix_UB_31      -0.1300404000
_diffrn_orient_matrix_UB_32      0.0102957000
_diffrn_orient_matrix_UB_33      0.0003474000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.758
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.972
_reflns_number_gt                4092
_reflns_number_total             4814
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Flack x determined using 1563 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.01(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         4814
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.067
_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)+(0.0587P)²+0.3905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1194
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C20(H20A,H20B), C28(H28A,H28B)
1.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C5(H5), C16(H16), C18(H18), C17(H17), C26(H26), C2(H2), C4(H4),
 C25(H25), C3(H3A), C22(H22), C23(H23), C24(H24)
1.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C)
1.d Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O2 O 0.64944(19) 0.85574(17) 0.46057(14) 0.0494(5) Uani 1 1 d . . . . .
O1 O 0.5007(2) 0.54550(17) 0.51615(18) 0.0612(7) Uani 1 1 d . . . . .
O5 O 0.4896(2) 0.82091(17) 0.68326(13) 0.0547(6) Uani 1 1 d . . . . .
O3 O 0.83528(19) 0.79891(18) 0.47859(16) 0.0566(6) Uani 1 1 d . . . . .
H3 H 0.8659 0.8521 0.4613 0.085 Uiso 1 1 calc R U . . .
O7 O 0.7977(3) 0.8988(2) 0.33496(16) 0.0699(8) Uani 1 1 d . . . . .
O4 O 0.5549(3) 0.6605(2) 0.69648(18) 0.0746(8) Uani 1 1 d . . . . .
O6 O 0.7185(3) 0.7509(2) 0.28960(16) 0.0731(8) Uani 1 1 d . . . . .
N1 N 0.6527(2) 0.47665(19) 0.58470(19) 0.0520(7) Uani 1 1 d . . . . .
C11 C 0.5972(2) 0.8370(2) 0.53262(18) 0.0391(6) Uani 1 1 d . . . . .
C14 C 0.4744(3) 0.9096(2) 0.63671(19) 0.0430(7) Uani 1 1 d . . . . .
C19 C 0.5255(2) 0.9215(2) 0.56095(18) 0.0401(6) Uani 1 1 d . . . . .
C10 C 0.7370(3) 0.7817(2) 0.4360(2) 0.0470(7) Uani 1 1 d . . . . .
C12 C 0.6062(2) 0.7473(2) 0.57552(18) 0.0397(6) Uani 1 1 d . . . . .
C8 C 0.5944(3) 0.5539(2) 0.5465(2) 0.0492(7) Uani 1 1 d . . . . .
C6 C 0.7691(3) 0.6191(3) 0.5987(2) 0.0488(7) Uani 1 1 d . . . . .
C7 C 0.6702(3) 0.6534(2) 0.5440(2) 0.0440(7) Uani 1 1 d . . . . .
C13 C 0.5519(3) 0.7371(2) 0.6541(2) 0.0488(7) Uani 1 1 d . . . . .
C9 C 0.6981(3) 0.6711(2) 0.4527(2) 0.0488(7) Uani 1 1 d . . . . .
H9A H 0.7571 0.6226 0.4361 0.059 Uiso 1 1 calc R U . . .
H9B H 0.6312 0.6564 0.4200 0.059 Uiso 1 1 calc R U . . .
C27 C 0.7486(3) 0.8065(3) 0.3439(2) 0.0548(8) Uani 1 1 d . . . . .
C15 C 0.4057(3) 0.9866(3) 0.6699(2) 0.0540(8) Uani 1 1 d . . . . .
H15 H 0.3724 0.9776 0.7212 0.065 Uiso 1 1 calc R U . . .
C21 C 0.6574(3) 0.2941(2) 0.5348(2) 0.0571(9) Uani 1 1 d . . . . .
C1 C 0.7541(3) 0.5142(3) 0.6195(2) 0.0527(8) Uani 1 1 d . . . . .
C5 C 0.8576(3) 0.6740(3) 0.6323(2) 0.0600(9) Uani 1 1 d . . . . .
H5 H 0.8681 0.7443 0.6197 0.072 Uiso 1 1 calc R U . . .
C16 C 0.3876(3) 1.0765(3) 0.6255(2) 0.0602(9) Uani 1 1 d . . . . .
H16 H 0.3418 1.1290 0.6471 0.072 Uiso 1 1 calc R U . . .
C20 C 0.6079(3) 0.3706(3) 0.5952(3) 0.0604(9) Uani 1 1 d . . . . .
H20A H 0.5262 0.3721 0.5887 0.072 Uiso 1 1 calc R U . . .
H20B H 0.6244 0.3469 0.6506 0.072 Uiso 1 1 calc R U . . .
C18 C 0.5062(3) 1.0134(2) 0.5170(2) 0.0528(8) Uani 1 1 d . . . . .
H18 H 0.5401 1.0231 0.4660 0.063 Uiso 1 1 calc R U . . .
C17 C 0.4368(3) 1.0896(3) 0.5492(3) 0.0625(9) Uani 1 1 d . . . . .
H17 H 0.4230 1.1503 0.5194 0.075 Uiso 1 1 calc R U . . .
C26 C 0.7371(4) 0.2209(3) 0.5597(3) 0.0682(10) Uani 1 1 d . . . . .
H26 H 0.7609 0.2198 0.6141 0.082 Uiso 1 1 calc R U . . .
C2 C 0.8271(3) 0.4620(3) 0.6713(3) 0.0656(10) Uani 1 1 d . . . . .
H2 H 0.8167 0.3917 0.6840 0.079 Uiso 1 1 calc R U . . .
C4 C 0.9313(3) 0.6228(4) 0.6856(3) 0.0723(11) Uani 1 1 d . . . . .
H4 H 0.9911 0.6592 0.7093 0.087 Uiso 1 1 calc R U . . .
C25 C 0.7814(4) 0.1497(3) 0.5048(4) 0.0820(13) Uani 1 1 d . . . . .
H25 H 0.8333 0.0999 0.5226 0.098 Uiso 1 1 calc R U . . .
C3 C 0.9160(4) 0.5181(4) 0.7034(3) 0.0755(12) Uani 1 1 d . . . . .
H3A H 0.9672 0.4847 0.7380 0.091 Uiso 1 1 calc R U . . .
C22 C 0.6251(4) 0.2953(3) 0.4542(3) 0.0760(12) Uani 1 1 d . . . . .
H22 H 0.5724 0.3444 0.4362 0.091 Uiso 1 1 calc R U . . .
C28 C 0.8244(4) 0.9346(4) 0.2528(2) 0.0788(12) Uani 1 1 d . . . . .
H28A H 0.8442 0.8750 0.2189 0.095 Uiso 1 1 calc R U . . .
H28B H 0.8896 0.9807 0.2550 0.095 Uiso 1 1 calc R U . . .
C29 C 0.7281(5) 0.9907(5) 0.2151(3) 0.0938(16) Uani 1 1 d . . . . .
H29A H 0.7507 1.0181 0.1627 0.141 Uiso 1 1 calc R U . . .
H29B H 0.7053 1.0471 0.2503 0.141 Uiso 1 1 calc R U . . .
H29C H 0.6658 0.9433 0.2079 0.141 Uiso 1 1 calc R U . . .
C23 C 0.6704(6) 0.2240(4) 0.3987(3) 0.0947(16) Uani 1 1 d . . . . .
H23 H 0.6473 0.2248 0.3441 0.114 Uiso 1 1 calc R U . . .
C24 C 0.7493(5) 0.1524(4) 0.4248(4) 0.0937(16) Uani 1 1 d . . . . .
H24 H 0.7808 0.1055 0.3876 0.112 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
O2 C11 1.346(4) . ?
O2 C10 1.458(4) . ?
O1 C8 1.215(4) . ?
O5 C14 1.375(4) . ?
O5 C13 1.383(4) . ?
O3 H3 0.8200 . ?
O3 C10 1.368(4) . ?
O7 C27 1.323(4) . ?
O7 C28 1.448(4) . ?
O4 C13 1.199(4) . ?
O6 C27 1.189(4) . ?
N1 C8 1.354(4) . ?
N1 C1 1.408(5) . ?
N1 C20 1.464(4) . ?
C11 C19 1.446(4) . ?
C11 C12 1.347(4) . ?
C14 C19 1.381(4) . ?
C14 C15 1.385(4) . ?
C19 C18 1.394(4) . ?
C10 C9 1.511(4) . ?
C10 C27 1.538(5) . ?
C12 C7 1.508(4) . ?
C12 C13 1.436(4) . ?
C8 C7 1.555(4) . ?
C6 C7 1.531(5) . ?
C6 C1 1.394(5) . ?
C6 C5 1.372(5) . ?
C7 C9 1.539(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C15 H15 0.9300 . ?
C15 C16 1.374(5) . ?
C21 C20 1.505(5) . ?
C21 C26 1.387(5) . ?
C21 C22 1.367(6) . ?
C1 C2 1.378(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.392(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C18 H18 0.9300 . ?
C18 C17 1.376(5) . ?
C17 H17 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.378(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.381(7) . ?
C25 H25 0.9300 . ?
C25 C24 1.357(8) . ?
C3 H3A 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.390(7) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 C29 1.477(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C23 H23 0.9300 . ?
C23 C24 1.373(8) . ?
C24 H24 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
C11 O2 C10 116.6(2) . . ?
C14 O5 C13 121.2(2) . . ?
C10 O3 H3 109.5 . . ?
C27 O7 C28 118.6(3) . . ?
C8 N1 C1 111.6(3) . . ?
C8 N1 C20 123.1(3) . . ?
C1 N1 C20 125.0(3) . . ?
O2 C11 C19 114.4(3) . . ?
O2 C11 C12 124.5(3) . . ?
C12 C11 C19 121.1(3) . . ?
O5 C14 C19 121.8(3) . . ?
O5 C14 C15 116.6(3) . . ?
C19 C14 C15 121.7(3) . . ?
C14 C19 C11 117.2(3) . . ?
C14 C19 C18 118.7(3) . . ?
C18 C19 C11 124.1(3) . . ?
O2 C10 C9 110.0(2) . . ?
O2 C10 C27 101.3(3) . . ?
O3 C10 O2 110.9(3) . . ?
O3 C10 C9 108.5(3) . . ?
O3 C10 C27 112.7(3) . . ?
C9 C10 C27 113.3(3) . . ?
C11 C12 C7 122.8(3) . . ?
C11 C12 C13 120.2(3) . . ?
C13 C12 C7 117.0(3) . . ?
O1 C8 N1 125.7(3) . . ?
O1 C8 C7 125.7(3) . . ?
N1 C8 C7 108.5(3) . . ?
C1 C6 C7 108.7(3) . . ?
C5 C6 C7 131.6(3) . . ?
C5 C6 C1 119.5(3) . . ?
C12 C7 C8 110.8(2) . . ?
C12 C7 C6 114.3(3) . . ?
C12 C7 C9 108.6(3) . . ?
C6 C7 C8 100.8(2) . . ?
C6 C7 C9 116.2(3) . . ?
C9 C7 C8 105.5(3) . . ?
O5 C13 C12 118.2(3) . . ?
O4 C13 O5 116.8(3) . . ?
O4 C13 C12 125.0(3) . . ?
C10 C9 C7 112.1(3) . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C7 C9 H9A 109.2 . . ?
C7 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
O7 C27 C10 109.3(3) . . ?
O6 C27 O7 125.6(3) . . ?
O6 C27 C10 125.1(3) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.7(3) . . ?
C16 C15 H15 120.6 . . ?
C26 C21 C20 120.7(4) . . ?
C22 C21 C20 120.9(4) . . ?
C22 C21 C26 118.5(4) . . ?
C6 C1 N1 109.7(3) . . ?
C2 C1 N1 127.8(3) . . ?
C2 C1 C6 122.3(4) . . ?
C6 C5 H5 120.6 . . ?
C6 C5 C4 118.9(4) . . ?
C4 C5 H5 120.6 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(3) . . ?
C17 C16 H16 119.7 . . ?
N1 C20 C21 112.7(3) . . ?
N1 C20 H20A 109.1 . . ?
N1 C20 H20B 109.1 . . ?
C21 C20 H20A 109.1 . . ?
C21 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C19 C18 H18 120.1 . . ?
C17 C18 C19 119.9(3) . . ?
C17 C18 H18 120.1 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.8 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.9(5) . . ?
C25 C26 H26 119.6 . . ?
C1 C2 H2 121.4 . . ?
C3 C2 C1 117.2(4) . . ?
C3 C2 H2 121.4 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.3(4) . . ?
C3 C4 H4 119.8 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.0(5) . . ?
C24 C25 H25 120.0 . . ?
C2 C3 C4 121.7(4) . . ?
C2 C3 H3A 119.1 . . ?
C4 C3 H3A 119.1 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(5) . . ?
C23 C22 H22 119.7 . . ?
O7 C28 H28A 109.3 . . ?
O7 C28 H28B 109.3 . . ?
O7 C28 C29 111.7(4) . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(5) . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 120.2(5) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C11 C19 C14 -176.5(3) . . . . ?
O2 C11 C19 C18 2.9(4) . . . . ?
O2 C11 C12 C7 -4.7(5) . . . . ?
O2 C11 C12 C13 176.7(3) . . . . ?
O2 C10 C9 C7 -58.9(4) . . . . ?
O2 C10 C27 O7 70.8(3) . . . . ?
O2 C10 C27 O6 -109.5(4) . . . . ?
O1 C8 C7 C12 53.3(5) . . . . ?
O1 C8 C7 C6 174.7(3) . . . . ?
O1 C8 C7 C9 -64.1(4) . . . . ?
O5 C14 C19 C11 -0.7(4) . . . . ?
O5 C14 C19 C18 179.8(3) . . . . ?
O5 C14 C15 C16 -179.8(3) . . . . ?
O3 C10 C9 C7 62.6(3) . . . . ?
O3 C10 C27 O7 -47.7(4) . . . . ?
O3 C10 C27 O6 132.0(4) . . . . ?
N1 C8 C7 C12 -129.6(3) . . . . ?
N1 C8 C7 C6 -8.3(3) . . . . ?
N1 C8 C7 C9 113.0(3) . . . . ?
N1 C1 C2 C3 -174.3(4) . . . . ?
C11 O2 C10 O3 -77.2(3) . . . . ?
C11 O2 C10 C9 42.8(4) . . . . ?
C11 O2 C10 C27 163.0(3) . . . . ?
C11 C19 C18 C17 -179.8(3) . . . . ?
C11 C12 C7 C8 -126.9(3) . . . . ?
C11 C12 C7 C6 120.0(3) . . . . ?
C11 C12 C7 C9 -11.5(4) . . . . ?
C11 C12 C13 O5 0.8(5) . . . . ?
C11 C12 C13 O4 179.8(4) . . . . ?
C14 O5 C13 O4 -175.5(3) . . . . ?
C14 O5 C13 C12 3.6(5) . . . . ?
C14 C19 C18 C17 -0.3(5) . . . . ?
C14 C15 C16 C17 0.2(5) . . . . ?
C19 C11 C12 C7 173.5(3) . . . . ?
C19 C11 C12 C13 -5.1(4) . . . . ?
C19 C14 C15 C16 0.6(5) . . . . ?
C19 C18 C17 C16 1.0(5) . . . . ?
C10 O2 C11 C19 169.9(2) . . . . ?
C10 O2 C11 C12 -11.8(4) . . . . ?
C12 C11 C19 C14 5.1(4) . . . . ?
C12 C11 C19 C18 -175.4(3) . . . . ?
C12 C7 C9 C10 42.2(3) . . . . ?
C8 N1 C1 C6 -4.6(4) . . . . ?
C8 N1 C1 C2 171.1(4) . . . . ?
C8 N1 C20 C21 101.9(4) . . . . ?
C8 C7 C9 C10 161.0(3) . . . . ?
C6 C7 C9 C10 -88.3(3) . . . . ?
C6 C1 C2 C3 0.9(6) . . . . ?
C6 C5 C4 C3 0.7(6) . . . . ?
C7 C12 C13 O5 -178.0(3) . . . . ?
C7 C12 C13 O4 1.1(5) . . . . ?
C7 C6 C1 N1 -1.2(4) . . . . ?
C7 C6 C1 C2 -177.2(3) . . . . ?
C7 C6 C5 C4 175.1(4) . . . . ?
C13 O5 C14 C19 -3.6(5) . . . . ?
C13 O5 C14 C15 176.7(3) . . . . ?
C13 C12 C7 C8 51.8(4) . . . . ?
C13 C12 C7 C6 -61.3(4) . . . . ?
C13 C12 C7 C9 167.3(3) . . . . ?
C9 C10 C27 O7 -171.4(3) . . . . ?
C9 C10 C27 O6 8.3(5) . . . . ?
C27 O7 C28 C29 87.6(5) . . . . ?
C27 C10 C9 C7 -171.5(3) . . . . ?
C15 C14 C19 C11 179.0(3) . . . . ?
C15 C14 C19 C18 -0.5(5) . . . . ?
C15 C16 C17 C18 -1.0(6) . . . . ?
C21 C26 C25 C24 1.6(7) . . . . ?
C21 C22 C23 C24 -0.8(7) . . . . ?
C1 N1 C8 O1 -174.7(3) . . . . ?
C1 N1 C8 C7 8.3(4) . . . . ?
C1 N1 C20 C21 -85.0(5) . . . . ?
C1 C6 C7 C12 124.4(3) . . . . ?
C1 C6 C7 C8 5.5(3) . . . . ?
C1 C6 C7 C9 -107.9(3) . . . . ?
C1 C6 C5 C4 1.0(6) . . . . ?
C1 C2 C3 C4 0.8(7) . . . . ?
C5 C6 C7 C12 -50.2(5) . . . . ?
C5 C6 C7 C8 -169.1(4) . . . . ?
C5 C6 C7 C9 77.5(5) . . . . ?
C5 C6 C1 N1 174.2(3) . . . . ?
C5 C6 C1 C2 -1.8(5) . . . . ?
C5 C4 C3 C2 -1.6(7) . . . . ?
C20 N1 C8 O1 -0.7(6) . . . . ?
C20 N1 C8 C7 -177.8(3) . . . . ?
C20 N1 C1 C6 -178.4(3) . . . . ?
C20 N1 C1 C2 -2.7(6) . . . . ?
C20 C21 C26 C25 179.1(4) . . . . ?
C20 C21 C22 C23 -179.5(4) . . . . ?
C26 C21 C20 N1 106.0(4) . . . . ?
C26 C21 C22 C23 0.7(6) . . . . ?
C26 C25 C24 C23 -1.7(8) . . . . ?
C22 C21 C20 N1 -73.8(5) . . . . ?
C22 C21 C26 C25 -1.1(6) . . . . ?
C22 C23 C24 C25 1.3(8) . . . . ?
C28 O7 C27 O6 -4.1(6) . . . . ?
C28 O7 C27 C10 175.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.395
_oxdiff_exptl_absorpt_empirical_full_min 0.572
