# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_g1
_database_code_depnum_ccdc_archive 'CCDC 2117473'
loop_
_audit_author_name
_audit_author_address
ggf
;fggf
China
;
_audit_update_record             
;
2021-10-23 deposited with the CCDC.	2022-02-14 downloaded from the CCDC.
;
_audit_creation_date             2021-10-17
_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         'C21 H19 N O5'
_chemical_formula_sum            'C21 H19 N O5'
_chemical_formula_weight         365.37
_chemical_absolute_configuration ?
_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 0.0181 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           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   29.9557(10)
_cell_length_b                   7.3668(2)
_cell_length_c                   8.1504(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1798.61(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2771
_cell_measurement_temperature    199.99(10)
_cell_measurement_theta_max      73.3010
_cell_measurement_theta_min      2.9290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4152
_diffrn_reflns_point_group_measured_fraction_full 0.699
_diffrn_reflns_point_group_measured_fraction_max 0.668
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.424
_diffrn_reflns_theta_min         2.950
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  33.00   1.00    1.00    --  -40.73  38.00 150.00   96
  2  ω     48.00  74.00   1.00    1.00    --   40.73 -99.00 150.00   26
  3  ω     48.00 127.00   1.00    1.00    --  107.58 -61.00  30.00   79
  4  ω     95.00 131.00   1.00    1.00    --  107.58 -30.00 120.00   36
  5  ω     49.00 103.00   1.00    1.00    --  107.58 -95.00   0.00   54
  6  ω     19.00  59.00   1.00    1.00    --   40.73  38.00-150.00   40
  7  ω     89.00 173.00   1.00    1.00    --  107.58  45.00-180.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0188726000
_diffrn_orient_matrix_UB_12      -0.1941046000
_diffrn_orient_matrix_UB_13      -0.0132699000
_diffrn_orient_matrix_UB_21      -0.0478818000
_diffrn_orient_matrix_UB_22      0.0762425000
_diffrn_orient_matrix_UB_23      0.0070591000
_diffrn_orient_matrix_UB_31      -0.0005589000
_diffrn_orient_matrix_UB_32      0.0164980000
_diffrn_orient_matrix_UB_33      -0.1882002000
_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         0.282
_reflns_Friedel_fraction_full    0.350
_reflns_Friedel_fraction_max     0.318
_reflns_number_gt                2218
_reflns_number_total             2419
_reflns_odcompleteness_completeness 99.53
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.152
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.2(4)
_refine_ls_extinction_coef       0.0026(2)
_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   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         2419
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.072
_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)+(0.0322P)²+0.6986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0943
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8(4)
 0.2(4)
2. 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, All O(H) groups
3.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C3(H3), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15),
 C16(H16), C17(H17)
3.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.18301(8) 0.4173(3) 0.5678(4) 0.0510(7) Uani 1 1 d . . . . .
H1 H 0.201673 0.347828 0.529395 0.076 Uiso 1 1 calc R U . . .
O2 O 0.25913(7) 0.3250(3) 0.4526(4) 0.0508(7) Uani 1 1 d . . . . .
O3 O 0.46054(8) 0.4249(3) 0.6119(4) 0.0499(7) Uani 1 1 d . . . . .
O4 O 0.45873(8) 0.4692(3) 0.2260(4) 0.0505(7) Uani 1 1 d . . . . .
H4 H 0.483846 0.497012 0.194752 0.076 Uiso 1 1 calc R U . . .
O5 O 0.36828(11) 0.8738(4) 0.8246(5) 0.0743(9) Uani 1 1 d . . . . .
N1 N 0.39156(9) 0.5188(4) 0.6994(4) 0.0397(6) Uani 1 1 d . . . . .
C1 C 0.34672(11) 0.5284(4) 0.6783(5) 0.0389(8) Uani 1 1 d . . . . .
H1A H 0.329755 0.591028 0.755246 0.047 Uiso 1 1 calc R U . . .
C2 C 0.32578(10) 0.4504(4) 0.5494(4) 0.0348(7) Uani 1 1 d . . . . .
C3 C 0.35241(10) 0.3458(4) 0.4403(4) 0.0329(7) Uani 1 1 d . . . . .
H3 H 0.338642 0.284225 0.354509 0.039 Uiso 1 1 calc R U . . .
C4 C 0.39733(9) 0.3334(4) 0.4578(4) 0.0322(7) Uani 1 1 d . . . . .
C5 C 0.41956(10) 0.4275(4) 0.5894(4) 0.0359(7) Uani 1 1 d . . . . .
C6 C 0.42492(10) 0.2145(4) 0.3509(4) 0.0343(7) Uani 1 1 d . . . . .
C7 C 0.42073(11) 0.0266(4) 0.3628(5) 0.0412(8) Uani 1 1 d . . . . .
H7 H 0.399502 -0.022315 0.433415 0.049 Uiso 1 1 calc R U . . .
C8 C 0.44748(12) -0.0889(4) 0.2719(6) 0.0517(10) Uani 1 1 d . . . . .
H8 H 0.444802 -0.213992 0.283501 0.062 Uiso 1 1 calc R U . . .
C9 C 0.47817(11) -0.0165(5) 0.1639(6) 0.0532(11) Uani 1 1 d . . . . .
H9 H 0.496499 -0.093518 0.103581 0.064 Uiso 1 1 calc R U . . .
C10 C 0.48195(12) 0.1705(4) 0.1442(5) 0.0495(10) Uani 1 1 d . . . . .
H10 H 0.501753 0.218605 0.067887 0.059 Uiso 1 1 calc R U . . .
C11 C 0.45578(11) 0.2842(4) 0.2402(5) 0.0392(8) Uani 1 1 d . . . . .
C12 C 0.27677(11) 0.4541(4) 0.5267(4) 0.0379(7) Uani 1 1 d . . . . .
C13 C 0.24920(11) 0.6038(4) 0.5906(5) 0.0375(7) Uani 1 1 d . . . . .
C14 C 0.26633(12) 0.7767(4) 0.6280(5) 0.0462(9) Uani 1 1 d . . . . .
H14 H 0.296426 0.800638 0.610157 0.055 Uiso 1 1 calc R U . . .
C15 C 0.23928(15) 0.9110(5) 0.6906(6) 0.0566(11) Uani 1 1 d . . . . .
H15 H 0.250908 1.025492 0.712685 0.068 Uiso 1 1 calc R U . . .
C16 C 0.19487(14) 0.8748(6) 0.7204(6) 0.0615(11) Uani 1 1 d . . . . .
H16 H 0.177071 0.963769 0.768006 0.074 Uiso 1 1 calc R U . . .
C17 C 0.17635(13) 0.7094(5) 0.6811(5) 0.0541(10) Uani 1 1 d . . . . .
H17 H 0.146232 0.687600 0.700494 0.065 Uiso 1 1 calc R U . . .
C18 C 0.20311(11) 0.5751(5) 0.6119(5) 0.0425(8) Uani 1 1 d . . . . .
C19 C 0.41148(14) 0.6063(6) 0.8448(5) 0.0580(11) Uani 1 1 d . . . . .
H19A H 0.441754 0.562335 0.859137 0.070 Uiso 1 1 calc R U . . .
H19B H 0.394501 0.572710 0.941498 0.070 Uiso 1 1 calc R U . . .
C20 C 0.41223(16) 0.8101(7) 0.8297(7) 0.0700(14) Uani 1 1 d . . . . .
H20A H 0.4269(15) 0.864(6) 0.935(7) 0.089(15) Uiso 1 1 d . . . . .
H20B H 0.4299(16) 0.853(7) 0.732(7) 0.095(18) Uiso 1 1 d . . . . .
C21 C 0.3648(2) 1.0623(5) 0.8546(8) 0.0881(17) Uani 1 1 d . . . . .
H21A H 0.380875 1.127617 0.771678 0.132 Uiso 1 1 calc R U . . .
H21B H 0.377103 1.089673 0.960430 0.132 Uiso 1 1 calc R U . . .
H21C H 0.333911 1.097464 0.852048 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 H1 0.8200 . ?
O1 C18 1.357(4) . ?
O2 C12 1.245(4) . ?
O3 C5 1.241(4) . ?
O4 H4 0.8200 . ?
O4 C11 1.371(4) . ?
O5 C20 1.399(6) . ?
O5 C21 1.414(4) . ?
N1 C1 1.356(4) . ?
N1 C5 1.400(4) . ?
N1 C19 1.475(5) . ?
C1 H1A 0.9300 . ?
C1 C2 1.351(5) . ?
C2 C3 1.421(4) . ?
C2 C12 1.480(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.356(4) . ?
C4 C5 1.440(5) . ?
C4 C6 1.487(4) . ?
C6 C7 1.393(4) . ?
C6 C11 1.391(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.384(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.391(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.389(5) . ?
C12 C13 1.473(4) . ?
C13 C14 1.406(4) . ?
C13 C18 1.408(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.393(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.506(6) . ?
C20 H20A 1.04(6) . ?
C20 H20B 1.01(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
C18 O1 H1 109.5 . . ?
C11 O4 H4 109.5 . . ?
C20 O5 C21 113.3(4) . . ?
C1 N1 C5 122.5(3) . . ?
C1 N1 C19 118.7(3) . . ?
C5 N1 C19 118.8(3) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 N1 122.4(3) . . ?
C2 C1 H1A 118.8 . . ?
C1 C2 C3 117.1(3) . . ?
C1 C2 C12 123.4(3) . . ?
C3 C2 C12 119.2(3) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.8(3) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 C6 122.0(3) . . ?
C5 C4 C6 117.6(3) . . ?
O3 C5 N1 120.4(3) . . ?
O3 C5 C4 124.0(3) . . ?
N1 C5 C4 115.5(3) . . ?
C7 C6 C4 119.7(3) . . ?
C11 C6 C4 122.1(3) . . ?
C11 C6 C7 118.2(3) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.4(3) . . ?
C8 C7 H7 119.3 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.7(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.1(4) . . ?
C11 C10 H10 120.4 . . ?
O4 C11 C6 117.7(3) . . ?
O4 C11 C10 121.1(3) . . ?
C10 C11 C6 121.2(3) . . ?
O2 C12 C2 117.9(3) . . ?
O2 C12 C13 120.4(3) . . ?
C13 C12 C2 121.7(3) . . ?
C14 C13 C12 123.4(3) . . ?
C14 C13 C18 117.8(3) . . ?
C18 C13 C12 118.8(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.3(4) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.4(4) . . ?
C18 C17 H17 120.3 . . ?
O1 C18 C13 122.1(3) . . ?
O1 C18 C17 117.4(3) . . ?
C17 C18 C13 120.5(3) . . ?
N1 C19 H19A 109.2 . . ?
N1 C19 H19B 109.2 . . ?
N1 C19 C20 112.1(4) . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 H19A 109.2 . . ?
C20 C19 H19B 109.2 . . ?
O5 C20 C19 108.8(4) . . ?
O5 C20 H20A 107(3) . . ?
O5 C20 H20B 111(3) . . ?
C19 C20 H20A 109(3) . . ?
C19 C20 H20B 113(3) . . ?
H20A C20 H20B 108(4) . . ?
O5 C21 H21A 109.5 . . ?
O5 C21 H21B 109.5 . . ?
O5 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
O2 C12 C13 C14 -159.3(4) . . . . ?
O2 C12 C13 C18 19.1(5) . . . . ?
N1 C1 C2 C3 4.0(5) . . . . ?
N1 C1 C2 C12 178.0(3) . . . . ?
N1 C19 C20 O5 64.4(5) . . . . ?
C1 N1 C5 O3 178.7(3) . . . . ?
C1 N1 C5 C4 -4.1(5) . . . . ?
C1 N1 C19 C20 -73.7(5) . . . . ?
C1 C2 C3 C4 -4.0(5) . . . . ?
C1 C2 C12 O2 -150.4(3) . . . . ?
C1 C2 C12 C13 28.9(5) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C2 C3 C4 C6 175.8(3) . . . . ?
C2 C12 C13 C14 21.3(6) . . . . ?
C2 C12 C13 C18 -160.3(3) . . . . ?
C3 C2 C12 O2 23.4(5) . . . . ?
C3 C2 C12 C13 -157.3(3) . . . . ?
C3 C4 C5 O3 -178.9(3) . . . . ?
C3 C4 C5 N1 4.0(4) . . . . ?
C3 C4 C6 C7 -67.9(4) . . . . ?
C3 C4 C6 C11 113.3(4) . . . . ?
C4 C6 C7 C8 -176.5(3) . . . . ?
C4 C6 C11 O4 -3.1(5) . . . . ?
C4 C6 C11 C10 178.5(3) . . . . ?
C5 N1 C1 C2 0.1(5) . . . . ?
C5 N1 C19 C20 106.9(4) . . . . ?
C5 C4 C6 C7 108.1(3) . . . . ?
C5 C4 C6 C11 -70.7(4) . . . . ?
C6 C4 C5 O3 5.1(5) . . . . ?
C6 C4 C5 N1 -172.0(3) . . . . ?
C6 C7 C8 C9 -1.7(6) . . . . ?
C7 C6 C11 O4 178.2(3) . . . . ?
C7 C6 C11 C10 -0.3(5) . . . . ?
C7 C8 C9 C10 -0.9(6) . . . . ?
C8 C9 C10 C11 2.8(6) . . . . ?
C9 C10 C11 O4 179.4(4) . . . . ?
C9 C10 C11 C6 -2.2(6) . . . . ?
C11 C6 C7 C8 2.3(5) . . . . ?
C12 C2 C3 C4 -178.2(3) . . . . ?
C12 C13 C14 C15 -178.7(4) . . . . ?
C12 C13 C18 O1 -3.4(6) . . . . ?
C12 C13 C18 C17 176.2(3) . . . . ?
C13 C14 C15 C16 1.3(7) . . . . ?
C14 C13 C18 O1 175.1(3) . . . . ?
C14 C13 C18 C17 -5.4(6) . . . . ?
C14 C15 C16 C17 -3.3(7) . . . . ?
C15 C16 C17 C18 0.9(7) . . . . ?
C16 C17 C18 O1 -176.9(4) . . . . ?
C16 C17 C18 C13 3.5(6) . . . . ?
C18 C13 C14 C15 2.9(6) . . . . ?
C19 N1 C1 C2 -179.3(3) . . . . ?
C19 N1 C5 O3 -2.0(5) . . . . ?
C19 N1 C5 C4 175.2(3) . . . . ?
C21 O5 C20 C19 164.0(4) . . . . ?

_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 1.543
_oxdiff_exptl_absorpt_empirical_full_min 0.539
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8(4)
2 0.2(4)

####################################################################### 
# 
# 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_g3
_database_code_depnum_ccdc_archive 'CCDC 2118278'
loop_
_audit_author_name
_audit_author_address
dffd
;gfgfd
China
;
_audit_update_record             
;
2021-10-28 deposited with the CCDC.	2022-02-14 downloaded from the CCDC.
;
_audit_creation_date             2021-10-06
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H30 N2 O3'
_chemical_formula_sum            'C35 H30 N2 O3'
_chemical_formula_weight         526.61
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H26 N26 O26 '
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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.5600(2)
_cell_length_b                   7.67541(19)
_cell_length_c                   16.0245(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.743(2)
_cell_angle_gamma                90
_cell_volume                     1368.48(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13067
_cell_measurement_temperature    199.99(10)
_cell_measurement_theta_max      73.9210
_cell_measurement_theta_min      2.7970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16343
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.091
_diffrn_reflns_theta_min         2.865
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -118.00  -9.00   1.00    1.00    --  -41.80 -77.00-150.00  109
  2  ω   -116.00 -17.00   1.00    1.00    --  -41.80 -38.00-120.00   99
  3  ω   -130.00  46.00   1.00    1.00    --  -41.80   0.00   0.00  176
  4  ω   -115.00 -14.00   1.00    1.00    --  -41.80 -57.00 120.00  101
  5  ω   -116.00 -17.00   1.00    1.00    --  -41.80 -38.00 120.00   99
  6  ω     23.00  98.00   1.00    1.00    --   41.80-125.00 -30.00   75
  7  ω     82.00 178.00   1.00    1.00    --  107.51  45.00-150.00   96
  8  ω     75.00 178.00   1.00    1.00    --  107.51  77.00 150.00  103
  9  ω     82.00 178.00   1.00    1.00    --  107.51  45.00 -90.00   96
 10  ω     76.00 103.00   1.00    1.00    --  107.51  77.00-120.00   27
 11  ω     82.00 111.00   1.00    1.00    --  107.51  45.00-120.00   29
 12  ω     75.00 102.00   1.00    1.00    --  107.51  77.00-180.00   27
 13  ω     45.00 103.00   1.00    1.00    --  107.51 -95.00-120.00   58
 14  ω     78.00 105.00   1.00    1.00    --  107.51  61.00-120.00   27
 15  ω    139.00 174.00   1.00    1.00    --  107.51  45.00 -60.00   35
 16  ω     78.00 105.00   1.00    1.00    --  107.51  61.00-150.00   27
 17  ω    118.00 171.00   1.00    1.00    --  107.51  61.00 -90.00   53
 18  ω    137.00 170.00   1.00    1.00    --  107.51  61.00-120.00   33
 19  ω     80.00 107.00   1.00    1.00    --  107.51  61.00-180.00   27
 20  ω     75.00 102.00   1.00    1.00    --  107.51  77.00 120.00   27
 21  ω     85.00 112.00   1.00    1.00    --  107.51  45.00 -60.00   27
 22  ω     79.00 111.00   1.00    1.00    --  107.51  61.00 -90.00   32
 23  ω     80.00 106.00   1.00    1.00    --  107.51  61.00 120.00   26
 24  ω     83.00 178.00   1.00    1.00    --  107.51  45.00-180.00   95
 25  ω     78.00 108.00   1.00    1.00    --  107.51  61.00 150.00   30
 26  ω     75.00 101.00   1.00    1.00    --  107.51  77.00-150.00   26
 27  ω     84.00 111.00   1.00    1.00    --  107.51  45.00 150.00   27
 28  ω     85.00 112.00   1.00    1.00    --  107.51  30.00-180.00   27
 29  ω     32.00 135.00   1.00    1.00    --  107.51 -30.00 120.00  103
 30  ω    148.00 173.00   1.00    1.00    --  107.51  61.00 120.00   25
 31  ω     25.00 104.00   1.00    1.00    --  107.51 -95.00 -60.00   79
 32  ω     28.00  54.00   1.00    1.00    --   41.67  38.00 -30.00   26
 33  ω     82.00 108.00   1.00    1.00    --  107.51  45.00-180.00   26
 34  ω    153.00 178.00   1.00    1.00    --  107.51 125.00 -30.00   25
 35  ω    153.00 178.00   1.00    1.00    --  107.51  45.00   0.00   25
 36  ω    -66.00   9.00   1.00    1.00    --  -41.67  38.00 -90.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0645306000
_diffrn_orient_matrix_UB_12      0.0360522000
_diffrn_orient_matrix_UB_13      0.0959326000
_diffrn_orient_matrix_UB_21      -0.1224124000
_diffrn_orient_matrix_UB_22      0.0283406000
_diffrn_orient_matrix_UB_23      0.0189314000
_diffrn_orient_matrix_UB_31      -0.0058603000
_diffrn_orient_matrix_UB_32      -0.1953298000
_diffrn_orient_matrix_UB_33      0.0204175000
_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         0.741
_reflns_Friedel_fraction_full    0.895
_reflns_Friedel_fraction_max     0.859
_reflns_number_gt                5080
_reflns_number_total             5186
_reflns_odcompleteness_completeness 99.92
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.153
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details 
;
 Flack x determined using 2097 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.14(9)
_refine_ls_extinction_coef       0.0138(10)
_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   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         5186
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.059
_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)+(0.0531P)²+0.1006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0889
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C22(H22), C23(H23)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C6(H6), C12(H12), C14(H14), C17(H17), C18(H18), C19(H19),
 C20(H20), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32),
  C33(H33), C34(H34), C35(H35)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.23872(14) 0.6042(3) 0.37795(12) 0.0708(5) Uani 1 1 d . . . . .
H1 H 0.231945 0.631093 0.425921 0.106 Uiso 1 1 calc R U . . .
O2 O 0.30363(12) 0.7457(3) 0.52779(10) 0.0693(6) Uani 1 1 d . . . . .
O3 O 0.67603(14) 0.8681(3) 0.93944(11) 0.0684(5) Uani 1 1 d . . . . .
H3 H 0.703829 0.792928 0.914085 0.103 Uiso 1 1 calc R U . . .
N1 N 0.68554(12) 0.6267(2) 0.70204(9) 0.0338(3) Uani 1 1 d . . . . .
N2 N 0.73047(13) 0.6054(2) 0.84849(9) 0.0414(4) Uani 1 1 d . . . . .
C1 C 0.43845(15) 0.7182(3) 0.44280(12) 0.0388(4) Uani 1 1 d . . . . .
C2 C 0.34856(18) 0.6524(3) 0.37148(13) 0.0489(5) Uani 1 1 d . . . . .
C3 C 0.3721(2) 0.6364(4) 0.29196(14) 0.0590(6) Uani 1 1 d . . . . .
H3A H 0.313896 0.589842 0.245405 0.071 Uiso 1 1 calc R U . . .
C4 C 0.4807(2) 0.6883(3) 0.28066(14) 0.0575(6) Uani 1 1 d . . . . .
H4 H 0.494520 0.675675 0.226444 0.069 Uiso 1 1 calc R U . . .
C5 C 0.57080(19) 0.7596(3) 0.34839(13) 0.0464(5) Uani 1 1 d . . . . .
C6 C 0.54688(16) 0.7733(3) 0.42857(12) 0.0388(4) Uani 1 1 d . . . . .
H6 H 0.605298 0.821128 0.474629 0.047 Uiso 1 1 calc R U . . .
C7 C 0.6928(2) 0.8161(3) 0.33930(16) 0.0585(6) Uani 1 1 d . . . . .
H7 H 0.704569 0.938339 0.357325 0.070 Uiso 1 1 calc R U . . .
C8 C 0.7043(4) 0.8040(6) 0.2471(2) 0.1044(13) Uani 1 1 d . . . . .
H8A H 0.703068 0.683845 0.230254 0.157 Uiso 1 1 calc R U . . .
H8B H 0.778637 0.856224 0.244388 0.157 Uiso 1 1 calc R U . . .
H8C H 0.638376 0.864291 0.208492 0.157 Uiso 1 1 calc R U . . .
C9 C 0.7913(3) 0.7099(5) 0.4006(3) 0.0965(12) Uani 1 1 d . . . . .
H9A H 0.791566 0.733863 0.459442 0.145 Uiso 1 1 calc R U . . .
H9B H 0.867822 0.740698 0.392168 0.145 Uiso 1 1 calc R U . . .
H9C H 0.776586 0.588027 0.388811 0.145 Uiso 1 1 calc R U . . .
C10 C 0.41042(15) 0.7314(3) 0.52729(12) 0.0425(4) Uani 1 1 d . . . . .
C11 C 0.50113(15) 0.7175(3) 0.61040(11) 0.0363(4) Uani 1 1 d . . . . .
C12 C 0.46463(15) 0.7565(3) 0.68720(12) 0.0382(4) Uani 1 1 d . . . . .
H12 H 0.389175 0.806044 0.680219 0.046 Uiso 1 1 calc R U . . .
C13 C 0.53287(15) 0.7260(3) 0.76935(11) 0.0377(4) Uani 1 1 d . . . . .
C14 C 0.61431(14) 0.6509(2) 0.62162(11) 0.0343(4) Uani 1 1 d . . . . .
H14 H 0.641523 0.622622 0.573769 0.041 Uiso 1 1 calc R U . . .
C15 C 0.65059(15) 0.6510(3) 0.77855(11) 0.0356(4) Uani 1 1 d . . . . .
C16 C 0.48557(16) 0.7740(3) 0.84409(12) 0.0413(4) Uani 1 1 d . . . . .
C17 C 0.36115(18) 0.7605(3) 0.83359(14) 0.0500(5) Uani 1 1 d . . . . .
H17 H 0.313247 0.707617 0.783951 0.060 Uiso 1 1 calc R U . . .
C18 C 0.3080(2) 0.8238(4) 0.89529(17) 0.0611(6) Uani 1 1 d . . . . .
H18 H 0.225617 0.811999 0.887181 0.073 Uiso 1 1 calc R U . . .
C19 C 0.3778(2) 0.9047(4) 0.96891(16) 0.0645(7) Uani 1 1 d . . . . .
H19 H 0.342159 0.952078 1.009289 0.077 Uiso 1 1 calc R U . . .
C20 C 0.5005(2) 0.9147(4) 0.98207(15) 0.0608(6) Uani 1 1 d . . . . .
H20 H 0.547615 0.966367 1.032344 0.073 Uiso 1 1 calc R U . . .
C21 C 0.55513(19) 0.8484(3) 0.92110(14) 0.0497(5) Uani 1 1 d . . . . .
C22 C 0.80526(14) 0.5426(3) 0.72427(11) 0.0345(4) Uani 1 1 d . . . . .
H22 H 0.795691 0.419252 0.707966 0.041 Uiso 1 1 calc R U . . .
C23 C 0.84158(15) 0.5575(3) 0.82514(11) 0.0383(4) Uani 1 1 d . . . . .
H23 H 0.898685 0.654059 0.841814 0.046 Uiso 1 1 calc R U . . .
C24 C 0.90312(16) 0.3936(3) 0.86570(11) 0.0407(4) Uani 1 1 d . . . . .
C25 C 0.84469(18) 0.2637(3) 0.89842(12) 0.0467(5) Uani 1 1 d . . . . .
H25 H 0.764924 0.278528 0.898629 0.056 Uiso 1 1 calc R U . . .
C26 C 0.9050(2) 0.1110(4) 0.93096(14) 0.0598(6) Uani 1 1 d . . . . .
H26 H 0.865755 0.024991 0.953725 0.072 Uiso 1 1 calc R U . . .
C27 C 1.0228(2) 0.0864(4) 0.92968(15) 0.0658(7) Uani 1 1 d . . . . .
H27 H 1.062183 -0.016878 0.950535 0.079 Uiso 1 1 calc R U . . .
C28 C 1.0818(2) 0.2149(4) 0.89749(15) 0.0653(7) Uani 1 1 d . . . . .
H28 H 1.161192 0.198597 0.896696 0.078 Uiso 1 1 calc R U . . .
C29 C 1.02309(17) 0.3681(4) 0.86637(13) 0.0536(5) Uani 1 1 d . . . . .
H29 H 1.063841 0.455317 0.845643 0.064 Uiso 1 1 calc R U . . .
C30 C 0.89274(14) 0.6255(3) 0.68127(11) 0.0382(4) Uani 1 1 d . . . . .
C31 C 0.94132(18) 0.5270(3) 0.62631(14) 0.0503(5) Uani 1 1 d . . . . .
H31 H 0.917191 0.412087 0.613927 0.060 Uiso 1 1 calc R U . . .
C32 C 1.0264(2) 0.6011(4) 0.58978(16) 0.0612(6) Uani 1 1 d . . . . .
H32 H 1.058417 0.535423 0.552622 0.073 Uiso 1 1 calc R U . . .
C33 C 1.06309(19) 0.7692(4) 0.60814(17) 0.0622(6) Uani 1 1 d . . . . .
H33 H 1.120207 0.817391 0.583776 0.075 Uiso 1 1 calc R U . . .
C34 C 1.0154(2) 0.8681(4) 0.6630(2) 0.0679(7) Uani 1 1 d . . . . .
H34 H 1.040202 0.982693 0.675488 0.081 Uiso 1 1 calc R U . . .
C35 C 0.93038(19) 0.7956(3) 0.69921(16) 0.0540(5) Uani 1 1 d . . . . .
H35 H 0.898332 0.862216 0.736010 0.065 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 H1 0.8200 . ?
O1 C2 1.353(3) . ?
O2 C10 1.242(2) . ?
O3 H3 0.8200 . ?
O3 C21 1.356(3) . ?
N1 C14 1.341(2) . ?
N1 C15 1.404(2) . ?
N1 C22 1.480(2) . ?
N2 C15 1.292(2) . ?
N2 C23 1.478(2) . ?
C1 C2 1.413(3) . ?
C1 C6 1.399(3) . ?
C1 C10 1.479(3) . ?
C2 C3 1.379(3) . ?
C3 H3A 0.9300 . ?
C3 C4 1.375(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.396(3) . ?
C5 C6 1.390(3) . ?
C5 C7 1.520(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9800 . ?
C7 C8 1.522(3) . ?
C7 C9 1.523(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.458(2) . ?
C11 C12 1.437(2) . ?
C11 C14 1.370(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.359(3) . ?
C13 C15 1.448(2) . ?
C13 C16 1.491(2) . ?
C14 H14 0.9300 . ?
C16 C17 1.406(2) . ?
C16 C21 1.399(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.379(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.395(3) . ?
C22 H22 0.9800 . ?
C22 C23 1.560(2) . ?
C22 C30 1.510(2) . ?
C23 H23 0.9800 . ?
C23 C24 1.504(3) . ?
C24 C25 1.385(3) . ?
C24 C29 1.398(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.390(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.380(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.377(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.390(3) . ?
C30 C35 1.382(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.395(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.365(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.384(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.386(3) . ?
C35 H35 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
C2 O1 H1 109.5 . . ?
C21 O3 H3 109.5 . . ?
C14 N1 C15 125.02(14) . . ?
C14 N1 C22 125.59(14) . . ?
C15 N1 C22 108.65(13) . . ?
C15 N2 C23 108.26(14) . . ?
C2 C1 C10 118.00(17) . . ?
C6 C1 C2 118.11(17) . . ?
C6 C1 C10 123.84(16) . . ?
O1 C2 C1 122.35(19) . . ?
O1 C2 C3 118.12(19) . . ?
C3 C2 C1 119.5(2) . . ?
C2 C3 H3A 119.6 . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3A 119.6 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.8(2) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C7 123.59(19) . . ?
C6 C5 C4 117.1(2) . . ?
C6 C5 C7 119.3(2) . . ?
C1 C6 H6 118.7 . . ?
C5 C6 C1 122.65(18) . . ?
C5 C6 H6 118.7 . . ?
C5 C7 H7 107.6 . . ?
C5 C7 C8 113.8(3) . . ?
C5 C7 C9 109.63(19) . . ?
C8 C7 H7 107.6 . . ?
C8 C7 C9 110.3(3) . . ?
C9 C7 H7 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C10 C1 118.51(16) . . ?
O2 C10 C11 118.06(16) . . ?
C11 C10 C1 123.31(15) . . ?
C12 C11 C10 117.48(15) . . ?
C14 C11 C10 124.86(16) . . ?
C14 C11 C12 117.21(15) . . ?
C11 C12 H12 117.8 . . ?
C13 C12 C11 124.45(16) . . ?
C13 C12 H12 117.8 . . ?
C12 C13 C15 116.72(15) . . ?
C12 C13 C16 119.50(16) . . ?
C15 C13 C16 123.76(16) . . ?
N1 C14 C11 119.56(15) . . ?
N1 C14 H14 120.2 . . ?
C11 C14 H14 120.2 . . ?
N1 C15 C13 116.71(15) . . ?
N2 C15 N1 114.47(15) . . ?
N2 C15 C13 128.81(15) . . ?
C17 C16 C13 118.15(17) . . ?
C21 C16 C13 124.12(16) . . ?
C21 C16 C17 117.40(17) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.7(2) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(2) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.6(2) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.0(2) . . ?
C21 C20 H20 119.5 . . ?
O3 C21 C16 123.27(17) . . ?
O3 C21 C20 116.3(2) . . ?
C20 C21 C16 120.4(2) . . ?
N1 C22 H22 109.1 . . ?
N1 C22 C23 100.86(13) . . ?
N1 C22 C30 113.85(15) . . ?
C23 C22 H22 109.1 . . ?
C30 C22 H22 109.1 . . ?
C30 C22 C23 114.60(14) . . ?
N2 C23 C22 105.81(13) . . ?
N2 C23 H23 108.1 . . ?
N2 C23 C24 116.13(15) . . ?
C22 C23 H23 108.1 . . ?
C24 C23 C22 110.42(15) . . ?
C24 C23 H23 108.1 . . ?
C25 C24 C23 122.96(17) . . ?
C25 C24 C29 118.8(2) . . ?
C29 C24 C23 118.18(18) . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.1(2) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(2) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.9(2) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(2) . . ?
C29 C28 H28 120.0 . . ?
C24 C29 H29 119.6 . . ?
C28 C29 C24 120.7(2) . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C22 119.71(19) . . ?
C35 C30 C22 121.03(17) . . ?
C35 C30 C31 119.17(18) . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.8(2) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.5(2) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.1(2) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.7(3) . . ?
C35 C34 H34 120.1 . . ?
C30 C35 C34 120.7(2) . . ?
C30 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C3 C4 177.9(2) . . . . ?
O2 C10 C11 C12 -12.4(3) . . . . ?
O2 C10 C11 C14 159.6(2) . . . . ?
N1 C22 C23 N2 13.57(18) . . . . ?
N1 C22 C23 C24 139.99(15) . . . . ?
N1 C22 C30 C31 -119.95(19) . . . . ?
N1 C22 C30 C35 63.5(2) . . . . ?
N2 C23 C24 C25 21.1(3) . . . . ?
N2 C23 C24 C29 -162.13(17) . . . . ?
C1 C2 C3 C4 -1.9(4) . . . . ?
C1 C10 C11 C12 171.63(18) . . . . ?
C1 C10 C11 C14 -16.3(3) . . . . ?
C2 C1 C6 C5 -2.5(3) . . . . ?
C2 C1 C10 O2 -25.3(3) . . . . ?
C2 C1 C10 C11 150.7(2) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C6 1.0(3) . . . . ?
C3 C4 C5 C7 179.0(2) . . . . ?
C4 C5 C6 C1 0.4(3) . . . . ?
C4 C5 C7 C8 5.4(3) . . . . ?
C4 C5 C7 C9 -118.6(3) . . . . ?
C6 C1 C2 O1 -176.6(2) . . . . ?
C6 C1 C2 C3 3.2(3) . . . . ?
C6 C1 C10 O2 152.1(2) . . . . ?
C6 C1 C10 C11 -32.0(3) . . . . ?
C6 C5 C7 C8 -176.6(3) . . . . ?
C6 C5 C7 C9 59.4(3) . . . . ?
C7 C5 C6 C1 -177.62(19) . . . . ?
C10 C1 C2 O1 0.9(3) . . . . ?
C10 C1 C2 C3 -179.3(2) . . . . ?
C10 C1 C6 C5 -179.89(19) . . . . ?
C10 C11 C12 C13 170.17(19) . . . . ?
C10 C11 C14 N1 -172.65(18) . . . . ?
C11 C12 C13 C15 0.8(3) . . . . ?
C11 C12 C13 C16 179.37(18) . . . . ?
C12 C11 C14 N1 -0.6(3) . . . . ?
C12 C13 C15 N1 3.6(3) . . . . ?
C12 C13 C15 N2 -177.8(2) . . . . ?
C12 C13 C16 C17 33.3(3) . . . . ?
C12 C13 C16 C21 -139.9(2) . . . . ?
C13 C16 C17 C18 -171.3(2) . . . . ?
C13 C16 C21 O3 -7.1(4) . . . . ?
C13 C16 C21 C20 169.8(2) . . . . ?
C14 N1 C15 N2 174.17(19) . . . . ?
C14 N1 C15 C13 -7.1(3) . . . . ?
C14 N1 C22 C23 178.91(17) . . . . ?
C14 N1 C22 C30 55.7(2) . . . . ?
C14 C11 C12 C13 -2.5(3) . . . . ?
C15 N1 C14 C11 5.5(3) . . . . ?
C15 N1 C22 C23 -10.58(18) . . . . ?
C15 N1 C22 C30 -133.83(16) . . . . ?
C15 N2 C23 C22 -12.5(2) . . . . ?
C15 N2 C23 C24 -135.35(18) . . . . ?
C15 C13 C16 C17 -148.3(2) . . . . ?
C15 C13 C16 C21 38.5(3) . . . . ?
C16 C13 C15 N1 -174.87(18) . . . . ?
C16 C13 C15 N2 3.7(3) . . . . ?
C16 C17 C18 C19 0.8(4) . . . . ?
C17 C16 C21 O3 179.6(2) . . . . ?
C17 C16 C21 C20 -3.5(3) . . . . ?
C17 C18 C19 C20 -2.9(4) . . . . ?
C18 C19 C20 C21 1.7(4) . . . . ?
C19 C20 C21 O3 178.6(3) . . . . ?
C19 C20 C21 C16 1.6(4) . . . . ?
C21 C16 C17 C18 2.3(4) . . . . ?
C22 N1 C14 C11 174.53(17) . . . . ?
C22 N1 C15 N2 3.6(2) . . . . ?
C22 N1 C15 C13 -177.64(16) . . . . ?
C22 C23 C24 C25 -99.3(2) . . . . ?
C22 C23 C24 C29 77.5(2) . . . . ?
C22 C30 C31 C32 -176.98(19) . . . . ?
C22 C30 C35 C34 176.6(2) . . . . ?
C23 N2 C15 N1 5.9(2) . . . . ?
C23 N2 C15 C13 -172.65(19) . . . . ?
C23 C22 C30 C31 124.65(19) . . . . ?
C23 C22 C30 C35 -51.9(2) . . . . ?
C23 C24 C25 C26 176.59(19) . . . . ?
C23 C24 C29 C28 -175.7(2) . . . . ?
C24 C25 C26 C27 -1.0(3) . . . . ?
C25 C24 C29 C28 1.3(3) . . . . ?
C25 C26 C27 C28 1.2(4) . . . . ?
C26 C27 C28 C29 -0.1(4) . . . . ?
C27 C28 C29 C24 -1.1(4) . . . . ?
C29 C24 C25 C26 -0.2(3) . . . . ?
C30 C22 C23 N2 136.30(17) . . . . ?
C30 C22 C23 C24 -97.27(19) . . . . ?
C30 C31 C32 C33 0.5(4) . . . . ?
C31 C30 C35 C34 0.1(3) . . . . ?
C31 C32 C33 C34 -0.4(4) . . . . ?
C32 C33 C34 C35 0.1(4) . . . . ?
C33 C34 C35 C30 0.1(4) . . . . ?
C35 C30 C31 C32 -0.4(3) . . . . ?

_olex2_date_sample_data_collection 2021-10-06
_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 1.458
_oxdiff_exptl_absorpt_empirical_full_min 0.564
####################################################################### 
# 
# 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_68
_database_code_depnum_ccdc_archive 'CCDC 2118279'
loop_
_audit_author_name
_audit_author_address
dvd
;dfdsf
China
;
_audit_update_record             
;
2021-10-28 deposited with the CCDC.	2022-02-14 downloaded from the CCDC.
;
_audit_creation_date             2021-10-11
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H26 N2 O3'
_chemical_formula_sum            'C33 H26 N2 O3'
_chemical_formula_weight         498.56
_chemical_absolute_configuration ad
_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 0.0181 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                   8.58570(10)
_cell_length_b                   11.06500(10)
_cell_length_c                   26.4839(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2515.99(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24244
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      73.7200
_cell_measurement_theta_min      3.3100
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.912
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            34007
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.877
_diffrn_reflns_theta_min         3.338
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -129.00  47.00   1.00    1.00    --  -40.73   0.00 -90.00  176
  2  ω     23.00  97.00   1.00    1.00    --   40.73-125.00-150.00   74
  3  ω     94.00 178.00   1.00    1.22    --  107.58 125.00 120.00   84
  4  ω     25.00 110.00   1.00    1.22    --  107.58 -95.00  30.00   85
  5  ω     25.00 110.00   1.00    1.22    --  107.58 -95.00-150.00   85
  6  ω     25.00 110.00   1.00    1.22    --  107.58 -95.00  60.00   85
  7  ω     79.00 178.00   1.00    1.22    --  107.58  30.00 -90.00   99
  8  ω     34.00 122.00   1.00    1.22    --  107.58-125.00 150.00   88
  9  ω     25.00 110.00   1.00    1.22    --  107.58 -95.00 150.00   85
 10  ω   -117.00  -8.00   1.00    1.00    --  -40.73 -77.00-180.00  109
 11  ω    -34.00  65.00   1.00    1.00    --   40.73 -38.00   0.00   99
 12  ω      8.00 117.00   1.00    1.00    --   40.73  77.00  90.00  109
 13  ω     79.00 178.00   1.00    1.22    --  107.58  30.00-180.00   99
 14  ω     79.00 178.00   1.00    1.22    --  107.58  30.00   0.00   99
 15  ω     35.00 133.00   1.00    1.22    --  107.58 -45.00-180.00   98
 16  ω     78.00 178.00   1.00    1.22    --  107.58  61.00-150.00  100
 17  ω     78.00 178.00   1.00    1.22    --  107.58  61.00 -60.00  100
 18  ω     79.00 178.00   1.00    1.22    --  107.58  30.00  90.00   99
 19  ω   -117.00  -8.00   1.00    1.00    --  -40.73 -77.00 -60.00  109
 20  ω   -117.00  -8.00   1.00    1.00    --  -40.73 -77.00  30.00  109
 21  ω     23.00  97.00   1.00    1.00    --   40.73-125.00 -30.00   74
 22  ω     82.00 174.00   1.00    1.22    --  107.58  45.00  30.00   92
 23  ω     75.00 178.00   1.00    1.22    --  107.58  77.00  90.00  103
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0362718000
_diffrn_orient_matrix_UB_12      0.1044509000
_diffrn_orient_matrix_UB_13      -0.0366335000
_diffrn_orient_matrix_UB_21      0.1012222000
_diffrn_orient_matrix_UB_22      -0.0856003000
_diffrn_orient_matrix_UB_23      -0.0320688000
_diffrn_orient_matrix_UB_31      -0.1436161000
_diffrn_orient_matrix_UB_32      -0.0339102000
_diffrn_orient_matrix_UB_33      -0.0318407000
_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         0.747
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                4978
_reflns_number_total             5079
_reflns_odcompleteness_completeness 99.96
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.135
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 
;
 Flack x determined using 2109 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(6)
_refine_ls_extinction_coef       0.0028(3)
_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   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5079
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0285
_refine_ls_restrained_S_all      1.056
_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)+(0.0456P)²+0.2352P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0764
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C19(H19), C20(H20)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C6(H6), C9(H9), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32)
2.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.18028(15) -0.03785(11) 0.61000(5) 0.0366(3) Uani 1 1 d . . . . .
H1 H 0.203430 -0.061049 0.581568 0.055 Uiso 1 1 calc R U . . .
O2 O 0.28721(15) -0.01531(10) 0.51891(5) 0.0358(3) Uani 1 1 d . . . . .
O3 O 0.26703(16) 0.27603(12) 0.28649(5) 0.0376(3) Uani 1 1 d . . . . .
H3 H 0.274207 0.328365 0.308281 0.056 Uiso 1 1 calc R U . . .
N1 N 0.26592(16) 0.36597(12) 0.44501(5) 0.0262(3) Uani 1 1 d . . . . .
N2 N 0.32957(16) 0.41326(12) 0.36456(5) 0.0282(3) Uani 1 1 d . . . . .
C1 C 0.30923(19) 0.14179(14) 0.57882(6) 0.0274(3) Uani 1 1 d . . . . .
C2 C 0.24105(19) 0.07367(14) 0.61790(6) 0.0292(3) Uani 1 1 d . . . . .
C3 C 0.2340(2) 0.12155(17) 0.66650(6) 0.0350(4) Uani 1 1 d . . . . .
H3A H 0.181821 0.079858 0.691866 0.042 Uiso 1 1 calc R U . . .
C4 C 0.3041(2) 0.23029(17) 0.67698(6) 0.0348(4) Uani 1 1 d . . . . .
H4 H 0.296428 0.261931 0.709421 0.042 Uiso 1 1 calc R U . . .
C5 C 0.3870(2) 0.29506(15) 0.64015(6) 0.0309(3) Uani 1 1 d . . . . .
C6 C 0.38571(19) 0.25055(15) 0.59157(6) 0.0288(3) Uani 1 1 d . . . . .
H6 H 0.436887 0.293521 0.566359 0.035 Uiso 1 1 calc R U . . .
C7 C 0.30040(19) 0.09517(14) 0.52672(6) 0.0285(3) Uani 1 1 d . . . . .
C8 C 0.3041(2) 0.17768(14) 0.48325(6) 0.0287(3) Uani 1 1 d . . . . .
C9 C 0.3470(2) 0.13104(15) 0.43463(6) 0.0297(3) Uani 1 1 d . . . . .
H9 H 0.368011 0.048847 0.431891 0.036 Uiso 1 1 calc R U . . .
C10 C 0.35876(19) 0.20055(14) 0.39206(6) 0.0273(3) Uani 1 1 d . . . . .
C11 C 0.31986(19) 0.32799(14) 0.39771(6) 0.0266(3) Uani 1 1 d . . . . .
C12 C 0.25996(19) 0.29621(14) 0.48640(6) 0.0273(3) Uani 1 1 d . . . . .
H12 H 0.226086 0.328169 0.516964 0.033 Uiso 1 1 calc R U . . .
C13 C 0.41885(19) 0.14905(14) 0.34404(6) 0.0290(3) Uani 1 1 d . . . . .
C14 C 0.5249(2) 0.05282(16) 0.34708(7) 0.0353(4) Uani 1 1 d . . . . .
H14 H 0.557946 0.026840 0.378711 0.042 Uiso 1 1 calc R U . . .
C15 C 0.5821(2) -0.00480(18) 0.30439(8) 0.0420(4) Uani 1 1 d . . . . .
H15 H 0.649892 -0.069932 0.307546 0.050 Uiso 1 1 calc R U . . .
C16 C 0.5375(2) 0.03543(19) 0.25711(8) 0.0441(5) Uani 1 1 d . . . . .
H16 H 0.576005 -0.002154 0.228293 0.053 Uiso 1 1 calc R U . . .
C17 C 0.4360(2) 0.13119(19) 0.25275(7) 0.0407(4) Uani 1 1 d . . . . .
H17 H 0.408002 0.158555 0.220810 0.049 Uiso 1 1 calc R U . . .
C18 C 0.3741(2) 0.18805(15) 0.29535(6) 0.0316(3) Uani 1 1 d . . . . .
C19 C 0.21487(18) 0.49399(13) 0.44067(5) 0.0256(3) Uani 1 1 d . . . . .
H19 H 0.101724 0.496374 0.435893 0.031 Uiso 1 1 calc R U . . .
C20 C 0.29629(18) 0.52959(14) 0.39029(6) 0.0261(3) Uani 1 1 d . . . . .
H20 H 0.395838 0.568229 0.398491 0.031 Uiso 1 1 calc R U . . .
C21 C 0.20339(19) 0.61550(15) 0.35802(5) 0.0278(3) Uani 1 1 d . . . . .
C22 C 0.0705(2) 0.57647(18) 0.33281(6) 0.0355(4) Uani 1 1 d . . . . .
H22 H 0.038063 0.496606 0.335871 0.043 Uiso 1 1 calc R U . . .
C23 C -0.0142(2) 0.6566(2) 0.30300(7) 0.0432(5) Uani 1 1 d . . . . .
H23 H -0.103291 0.630187 0.286388 0.052 Uiso 1 1 calc R U . . .
C24 C 0.0334(3) 0.7749(2) 0.29799(7) 0.0456(5) Uani 1 1 d . . . . .
H24 H -0.023838 0.828104 0.278128 0.055 Uiso 1 1 calc R U . . .
C25 C 0.1663(3) 0.81462(18) 0.32252(7) 0.0445(5) Uani 1 1 d . . . . .
H25 H 0.198947 0.894332 0.319032 0.053 Uiso 1 1 calc R U . . .
C26 C 0.2508(2) 0.73474(16) 0.35235(7) 0.0357(4) Uani 1 1 d . . . . .
H26 H 0.340136 0.761480 0.368743 0.043 Uiso 1 1 calc R U . . .
C27 C 0.25669(19) 0.56589(13) 0.48686(6) 0.0264(3) Uani 1 1 d . . . . .
C28 C 0.1423(2) 0.62521(14) 0.51432(6) 0.0325(4) Uani 1 1 d . . . . .
H28 H 0.039100 0.622807 0.503687 0.039 Uiso 1 1 calc R U . . .
C29 C 0.1828(3) 0.68860(16) 0.55804(7) 0.0433(4) Uani 1 1 d . . . . .
H29 H 0.106080 0.728384 0.576419 0.052 Uiso 1 1 calc R U . . .
C30 C 0.3344(3) 0.69275(16) 0.57411(7) 0.0444(5) Uani 1 1 d . . . . .
H30 H 0.360067 0.734896 0.603328 0.053 Uiso 1 1 calc R U . . .
C31 C 0.4492(3) 0.63416(17) 0.54681(7) 0.0425(4) Uani 1 1 d . . . . .
H31 H 0.552286 0.637284 0.557543 0.051 Uiso 1 1 calc R U . . .
C32 C 0.4105(2) 0.57098(16) 0.50357(7) 0.0351(4) Uani 1 1 d . . . . .
H32 H 0.487991 0.531423 0.485414 0.042 Uiso 1 1 calc R U . . .
C33 C 0.4723(2) 0.40902(17) 0.65373(7) 0.0393(4) Uani 1 1 d . . . . .
H33A H 0.526987 0.438690 0.624630 0.059 Uiso 1 1 calc R U . . .
H33B H 0.545482 0.392381 0.680250 0.059 Uiso 1 1 calc R U . . .
H33C H 0.399146 0.468823 0.664975 0.059 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 H1 0.8200 . ?
O1 C2 1.356(2) . ?
O2 C7 1.245(2) . ?
O3 H3 0.8200 . ?
O3 C18 1.359(2) . ?
N1 C11 1.4000(19) . ?
N1 C12 1.342(2) . ?
N1 C19 1.4872(19) . ?
N2 C11 1.292(2) . ?
N2 C20 1.4843(19) . ?
C1 C2 1.408(2) . ?
C1 C6 1.412(2) . ?
C1 C7 1.475(2) . ?
C2 C3 1.393(2) . ?
C3 H3A 0.9300 . ?
C3 C4 1.374(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.404(2) . ?
C5 C6 1.378(2) . ?
C5 C33 1.502(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.470(2) . ?
C8 C9 1.435(2) . ?
C8 C12 1.368(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.368(2) . ?
C10 C11 1.457(2) . ?
C10 C13 1.486(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.404(2) . ?
C13 C18 1.413(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.388(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.397(2) . ?
C19 H19 0.9800 . ?
C19 C20 1.557(2) . ?
C19 C27 1.503(2) . ?
C20 H20 0.9800 . ?
C20 C21 1.507(2) . ?
C21 C22 1.391(2) . ?
C21 C26 1.389(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.392(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.385(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.390(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.387(2) . ?
C27 C32 1.394(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.398(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.370(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.384(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.382(3) . ?
C32 H32 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 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 O1 H1 109.5 . . ?
C18 O3 H3 109.5 . . ?
C11 N1 C19 108.32(12) . . ?
C12 N1 C11 124.81(13) . . ?
C12 N1 C19 126.86(13) . . ?
C11 N2 C20 108.00(12) . . ?
C2 C1 C6 118.29(14) . . ?
C2 C1 C7 118.63(14) . . ?
C6 C1 C7 123.07(14) . . ?
O1 C2 C1 122.26(15) . . ?
O1 C2 C3 118.17(15) . . ?
C3 C2 C1 119.58(15) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 C2 120.06(16) . . ?
C4 C3 H3A 120.0 . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 121.91(16) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 C33 120.62(16) . . ?
C6 C5 C4 117.54(16) . . ?
C6 C5 C33 121.83(15) . . ?
C1 C6 H6 118.9 . . ?
C5 C6 C1 122.12(15) . . ?
C5 C6 H6 118.9 . . ?
O2 C7 C1 120.22(14) . . ?
O2 C7 C8 118.81(15) . . ?
C8 C7 C1 120.95(13) . . ?
C9 C8 C7 119.01(14) . . ?
C12 C8 C7 122.81(15) . . ?
C12 C8 C9 118.07(14) . . ?
C8 C9 H9 118.1 . . ?
C10 C9 C8 123.77(14) . . ?
C10 C9 H9 118.1 . . ?
C9 C10 C11 116.27(14) . . ?
C9 C10 C13 121.00(14) . . ?
C11 C10 C13 122.59(14) . . ?
N1 C11 C10 117.28(13) . . ?
N2 C11 N1 114.22(14) . . ?
N2 C11 C10 128.50(14) . . ?
N1 C12 C8 119.42(15) . . ?
N1 C12 H12 120.3 . . ?
C8 C12 H12 120.3 . . ?
C14 C13 C10 117.84(15) . . ?
C14 C13 C18 117.42(15) . . ?
C18 C13 C10 124.72(15) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 C13 122.10(18) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.44(18) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.94(17) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.3 . . ?
C16 C17 C18 121.30(18) . . ?
C18 C17 H17 119.3 . . ?
O3 C18 C13 124.07(15) . . ?
O3 C18 C17 116.11(16) . . ?
C17 C18 C13 119.76(17) . . ?
N1 C19 H19 109.1 . . ?
N1 C19 C20 100.07(11) . . ?
N1 C19 C27 111.77(12) . . ?
C20 C19 H19 109.1 . . ?
C27 C19 H19 109.1 . . ?
C27 C19 C20 117.15(13) . . ?
N2 C20 C19 105.10(12) . . ?
N2 C20 H20 108.2 . . ?
N2 C20 C21 112.87(12) . . ?
C19 C20 H20 108.2 . . ?
C21 C20 C19 114.08(13) . . ?
C21 C20 H20 108.2 . . ?
C22 C21 C20 120.71(15) . . ?
C26 C21 C20 120.38(15) . . ?
C26 C21 C22 118.90(16) . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.17(18) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.36(19) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.05(18) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.65(19) . . ?
C26 C25 H25 120.2 . . ?
C21 C26 C25 120.87(18) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C19 120.53(15) . . ?
C28 C27 C32 119.03(15) . . ?
C32 C27 C19 120.41(14) . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.70(17) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.71(18) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 119.92(17) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 119.90(19) . . ?
C32 C31 H31 120.0 . . ?
C27 C32 H32 119.6 . . ?
C31 C32 C27 120.74(18) . . ?
C31 C32 H32 119.6 . . ?
C5 C33 H33A 109.5 . . ?
C5 C33 H33B 109.5 . . ?
C5 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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 C2 C3 C4 175.28(15) . . . . ?
O2 C7 C8 C9 -21.6(2) . . . . ?
O2 C7 C8 C12 154.61(17) . . . . ?
N1 C19 C20 N2 20.08(14) . . . . ?
N1 C19 C20 C21 144.23(13) . . . . ?
N1 C19 C27 C28 -122.55(15) . . . . ?
N1 C19 C27 C32 55.6(2) . . . . ?
N2 C20 C21 C22 48.0(2) . . . . ?
N2 C20 C21 C26 -130.99(15) . . . . ?
C1 C2 C3 C4 -5.1(3) . . . . ?
C1 C7 C8 C9 159.48(15) . . . . ?
C1 C7 C8 C12 -24.3(2) . . . . ?
C2 C1 C6 C5 -4.1(2) . . . . ?
C2 C1 C7 O2 -25.8(2) . . . . ?
C2 C1 C7 C8 153.07(15) . . . . ?
C2 C3 C4 C5 -1.4(3) . . . . ?
C3 C4 C5 C6 5.0(3) . . . . ?
C3 C4 C5 C33 -175.39(17) . . . . ?
C4 C5 C6 C1 -2.2(2) . . . . ?
C6 C1 C2 O1 -172.67(15) . . . . ?
C6 C1 C2 C3 7.7(2) . . . . ?
C6 C1 C7 O2 152.84(16) . . . . ?
C6 C1 C7 C8 -28.3(2) . . . . ?
C7 C1 C2 O1 6.1(2) . . . . ?
C7 C1 C2 C3 -173.51(15) . . . . ?
C7 C1 C6 C5 177.21(15) . . . . ?
C7 C8 C9 C10 -177.94(16) . . . . ?
C7 C8 C12 N1 -179.73(15) . . . . ?
C8 C9 C10 C11 -2.0(2) . . . . ?
C8 C9 C10 C13 173.86(15) . . . . ?
C9 C8 C12 N1 -3.5(2) . . . . ?
C9 C10 C11 N1 -3.6(2) . . . . ?
C9 C10 C11 N2 175.79(16) . . . . ?
C9 C10 C13 C14 -28.4(2) . . . . ?
C9 C10 C13 C18 149.98(17) . . . . ?
C10 C13 C14 C15 177.04(16) . . . . ?
C10 C13 C18 O3 -1.7(3) . . . . ?
C10 C13 C18 C17 -178.67(16) . . . . ?
C11 N1 C12 C8 -2.2(2) . . . . ?
C11 N1 C19 C20 -16.92(15) . . . . ?
C11 N1 C19 C27 -141.67(14) . . . . ?
C11 N2 C20 C19 -17.26(17) . . . . ?
C11 N2 C20 C21 -142.18(14) . . . . ?
C11 C10 C13 C14 147.12(16) . . . . ?
C11 C10 C13 C18 -34.5(2) . . . . ?
C12 N1 C11 N2 -173.53(15) . . . . ?
C12 N1 C11 C10 5.9(2) . . . . ?
C12 N1 C19 C20 164.18(15) . . . . ?
C12 N1 C19 C27 39.4(2) . . . . ?
C12 C8 C9 C10 5.7(3) . . . . ?
C13 C10 C11 N1 -179.30(14) . . . . ?
C13 C10 C11 N2 0.0(3) . . . . ?
C13 C14 C15 C16 1.9(3) . . . . ?
C14 C13 C18 O3 176.72(15) . . . . ?
C14 C13 C18 C17 -0.2(2) . . . . ?
C14 C15 C16 C17 -0.6(3) . . . . ?
C15 C16 C17 C18 -1.1(3) . . . . ?
C16 C17 C18 O3 -175.65(17) . . . . ?
C16 C17 C18 C13 1.6(3) . . . . ?
C18 C13 C14 C15 -1.5(3) . . . . ?
C19 N1 C11 N2 7.54(19) . . . . ?
C19 N1 C11 C10 -173.02(13) . . . . ?
C19 N1 C12 C8 176.48(15) . . . . ?
C19 C20 C21 C22 -71.89(18) . . . . ?
C19 C20 C21 C26 109.13(17) . . . . ?
C19 C27 C28 C29 178.06(15) . . . . ?
C19 C27 C32 C31 -178.19(15) . . . . ?
C20 N2 C11 N1 6.60(19) . . . . ?
C20 N2 C11 C10 -172.76(16) . . . . ?
C20 C19 C27 C28 122.84(16) . . . . ?
C20 C19 C27 C32 -59.1(2) . . . . ?
C20 C21 C22 C23 -179.84(15) . . . . ?
C20 C21 C26 C25 179.73(16) . . . . ?
C21 C22 C23 C24 0.4(3) . . . . ?
C22 C21 C26 C25 0.7(3) . . . . ?
C22 C23 C24 C25 0.2(3) . . . . ?
C23 C24 C25 C26 -0.3(3) . . . . ?
C24 C25 C26 C21 -0.1(3) . . . . ?
C26 C21 C22 C23 -0.9(2) . . . . ?
C27 C19 C20 N2 141.04(13) . . . . ?
C27 C19 C20 C21 -94.81(16) . . . . ?
C27 C28 C29 C30 0.0(3) . . . . ?
C28 C27 C32 C31 -0.1(3) . . . . ?
C28 C29 C30 C31 0.3(3) . . . . ?
C29 C30 C31 C32 -0.4(3) . . . . ?
C30 C31 C32 C27 0.3(3) . . . . ?
C32 C27 C28 C29 -0.1(2) . . . . ?
C33 C5 C6 C1 178.25(16) . . . . ?

_olex2_date_sample_data_collection 2021-10-10
_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 8.150
_oxdiff_exptl_absorpt_empirical_full_min 0.519
