# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_3-8
_audit_block_doi                 10.5517/ccdc.csd.cc29ys46
_database_code_depnum_ccdc_archive 'CCDC 2143778'
loop_
_audit_author_name
_audit_author_address
'Zuliang Chen'
;Yichun University
China
;
_audit_update_record             
;
2022-01-22 deposited with the CCDC.	2022-10-27 downloaded from the CCDC.
;
_audit_creation_date             2021-04-29
_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         'C29 H28 N2 O6'
_chemical_formula_sum            'C29 H28 N2 O6'
_chemical_formula_weight         500.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.3636(4)
_cell_length_b                   11.4375(5)
_cell_length_c                   13.7029(6)
_cell_angle_alpha                108.892(4)
_cell_angle_beta                 90.756(4)
_cell_angle_gamma                111.651(4)
_cell_volume                     1275.75(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4271
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.9950
_cell_measurement_theta_min      2.9870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42401
_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    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.048
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(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 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     40.00  65.00   1.00    5.00    --  -11.27  77.00 -60.00   25
  2  ω      0.00  88.00   1.00    5.00    --   11.90  77.00 -30.00   88
  3  ω    -21.00  83.00   1.00    5.00    --   11.90  77.00 120.00  104
  4  ω    -30.00  -3.00   1.00    5.00    --  -11.27  77.00 -60.00   27
  5  ω    -42.00  58.00   1.00    5.00    --  -11.27  77.00-150.00  100
;
_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      -0.0750727000
_diffrn_orient_matrix_UB_12      -0.0389827000
_diffrn_orient_matrix_UB_13      0.0074004000
_diffrn_orient_matrix_UB_21      0.0322228000
_diffrn_orient_matrix_UB_22      0.0017120000
_diffrn_orient_matrix_UB_23      0.0478308000
_diffrn_orient_matrix_UB_31      -0.0110807000
_diffrn_orient_matrix_UB_32      0.0597130000
_diffrn_orient_matrix_UB_33      0.0268386000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3683
_reflns_number_total             4489
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (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         0.236
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.030
_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)+(0.0394P)²+0.4204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1018
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C3(H3), C5(H5), C6(H6), C15(H15), C16(H16), C17(H17),
 C18(H18), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24)
2.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_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 -0.12671(14) 0.02285(12) 0.42854(10) 0.0282(3) Uani 1 1 d . . . . .
O2 O 0.29446(14) 0.81332(12) 0.91190(9) 0.0262(3) Uani 1 1 d . . . . .
O3 O 0.48730(14) 1.05340(12) 0.81875(9) 0.0278(3) Uani 1 1 d . . . . .
O4 O 0.69275(13) 1.00543(11) 0.76980(9) 0.0264(3) Uani 1 1 d . . . . .
O5 O 0.51093(14) 0.87475(11) 0.56096(9) 0.0241(3) Uani 1 1 d . . . . .
O6 O 0.51889(14) 0.68235(12) 0.56292(9) 0.0244(3) Uani 1 1 d . . . . .
N1 N 0.34497(15) 0.59759(13) 0.72874(10) 0.0168(3) Uani 1 1 d . . . . .
N2 N 0.55079(16) 0.85892(14) 0.95874(11) 0.0223(3) Uani 1 1 d . . . . .
H2 H 0.560889 0.906745 1.023432 0.027 Uiso 1 1 calc R U . . .
C1 C 0.10386(18) 0.42234(16) 0.62348(12) 0.0186(4) Uani 1 1 d . . . . .
C2 C -0.04256(19) 0.34162(17) 0.63587(13) 0.0226(4) Uani 1 1 d . . . . .
H2A H -0.091428 0.377178 0.689345 0.027 Uiso 1 1 calc R U . . .
C3 C -0.1166(2) 0.20911(18) 0.56977(14) 0.0244(4) Uani 1 1 d . . . . .
H3 H -0.214828 0.156542 0.578747 0.029 Uiso 1 1 calc R U . . .
C4 C -0.04443(19) 0.15476(17) 0.49017(13) 0.0213(4) Uani 1 1 d . . . . .
C5 C 0.10214(19) 0.23325(17) 0.47731(13) 0.0203(4) Uani 1 1 d . . . . .
H5 H 0.151414 0.197250 0.424333 0.024 Uiso 1 1 calc R U . . .
C6 C 0.17474(19) 0.36570(17) 0.54392(13) 0.0204(4) Uani 1 1 d . . . . .
H6 H 0.273247 0.417910 0.535141 0.024 Uiso 1 1 calc R U . . .
C7 C 0.18194(18) 0.56923(16) 0.69115(13) 0.0188(4) Uani 1 1 d . . . . .
H7 H 0.127212 0.587803 0.751066 0.023 Uiso 1 1 calc R U . . .
C8 C 0.17751(19) 0.65625(17) 0.62802(13) 0.0212(4) Uani 1 1 d . . . . .
H8A H 0.216650 0.627591 0.563134 0.025 Uiso 1 1 calc R U . . .
H8B H 0.070648 0.643427 0.610913 0.025 Uiso 1 1 calc R U . . .
C9 C 0.27355(19) 0.80428(16) 0.68692(13) 0.0198(4) Uani 1 1 d . . . . .
H9A H 0.234038 0.834450 0.751347 0.024 Uiso 1 1 calc R U . . .
H9B H 0.266732 0.856623 0.645073 0.024 Uiso 1 1 calc R U . . .
C10 C 0.44435(18) 0.82488(16) 0.71129(12) 0.0182(4) Uani 1 1 d . . . . .
C11 C 0.45379(18) 0.73925(16) 0.77927(12) 0.0169(4) Uani 1 1 d . . . . .
C12 C 0.41807(19) 0.80727(16) 0.89016(12) 0.0190(4) Uani 1 1 d . . . . .
C13 C 0.66933(19) 0.82543(16) 0.91210(13) 0.0203(4) Uani 1 1 d . . . . .
C14 C 0.61847(18) 0.75156(16) 0.80644(13) 0.0180(4) Uani 1 1 d . . . . .
C15 C 0.7159(2) 0.70318(17) 0.74687(14) 0.0241(4) Uani 1 1 d . . . . .
H15 H 0.683833 0.652565 0.676163 0.029 Uiso 1 1 calc R U . . .
C16 C 0.8635(2) 0.7315(2) 0.79448(16) 0.0319(5) Uani 1 1 d . . . . .
H16 H 0.929633 0.698855 0.754953 0.038 Uiso 1 1 calc R U . . .
C17 C 0.9126(2) 0.80672(19) 0.89889(16) 0.0327(5) Uani 1 1 d . . . . .
H17 H 1.011871 0.825257 0.928829 0.039 Uiso 1 1 calc R U . . .
C18 C 0.8157(2) 0.85522(18) 0.95991(15) 0.0288(4) Uani 1 1 d . . . . .
H18 H 0.847960 0.906024 1.030575 0.035 Uiso 1 1 calc R U . . .
C19 C 0.35445(19) 0.51389(16) 0.78667(13) 0.0206(4) Uani 1 1 d . . . . .
C20 C 0.4377(2) 0.43473(17) 0.75267(14) 0.0267(4) Uani 1 1 d . . . . .
H20 H 0.486311 0.436595 0.694114 0.032 Uiso 1 1 calc R U . . .
C21 C 0.4498(2) 0.35227(19) 0.80491(16) 0.0372(5) Uani 1 1 d . . . . .
H21 H 0.507960 0.300604 0.782218 0.045 Uiso 1 1 calc R U . . .
C22 C 0.3755(3) 0.3473(2) 0.89040(16) 0.0424(6) Uani 1 1 d . . . . .
H22 H 0.383366 0.292081 0.925498 0.051 Uiso 1 1 calc R U . . .
C23 C 0.2896(3) 0.4236(2) 0.92396(16) 0.0413(5) Uani 1 1 d . . . . .
H23 H 0.238697 0.419267 0.981286 0.050 Uiso 1 1 calc R U . . .
C24 C 0.2786(2) 0.50741(19) 0.87260(14) 0.0308(4) Uani 1 1 d . . . . .
H24 H 0.220624 0.559095 0.895650 0.037 Uiso 1 1 calc R U . . .
C25 C 0.5415(2) 0.97388(17) 0.77223(13) 0.0202(4) Uani 1 1 d . . . . .
C26 C 0.7945(2) 1.14276(19) 0.83283(16) 0.0382(5) Uani 1 1 d . . . . .
H26A H 0.771295 1.204195 0.808023 0.057 Uiso 1 1 calc R U . . .
H26B H 0.900773 1.154807 0.827750 0.057 Uiso 1 1 calc R U . . .
H26C H 0.778433 1.159895 0.904310 0.057 Uiso 1 1 calc R U . . .
C27 C 0.49924(18) 0.78322(17) 0.60539(13) 0.0187(4) Uani 1 1 d . . . . .
C28 C 0.5367(2) 0.83704(18) 0.45321(13) 0.0253(4) Uani 1 1 d . . . . .
H28A H 0.451110 0.756111 0.411777 0.038 Uiso 1 1 calc R U . . .
H28B H 0.631128 0.822072 0.448577 0.038 Uiso 1 1 calc R U . . .
H28C H 0.544884 0.907958 0.427859 0.038 Uiso 1 1 calc R U . . .
C29 C -0.0650(2) -0.03108(19) 0.33830(15) 0.0338(5) Uani 1 1 d . . . . .
H29A H -0.055530 0.020462 0.293854 0.051 Uiso 1 1 calc R U . . .
H29B H -0.133506 -0.122923 0.301178 0.051 Uiso 1 1 calc R U . . .
H29C H 0.035444 -0.027122 0.359078 0.051 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 C4 1.372(2) . ?
O1 C29 1.425(2) . ?
O2 C12 1.220(2) . ?
O3 C25 1.210(2) . ?
O4 C25 1.330(2) . ?
O4 C26 1.455(2) . ?
O5 C27 1.3448(19) . ?
O5 C28 1.449(2) . ?
O6 C27 1.195(2) . ?
N1 C7 1.485(2) . ?
N1 C11 1.476(2) . ?
N1 C19 1.452(2) . ?
N2 H2 0.8600 . ?
N2 C12 1.358(2) . ?
N2 C13 1.400(2) . ?
C1 C2 1.391(2) . ?
C1 C6 1.388(2) . ?
C1 C7 1.511(2) . ?
C2 H2A 0.9300 . ?
C2 C3 1.385(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(2) . ?
C4 C5 1.386(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(2) . ?
C6 H6 0.9300 . ?
C7 H7 0.9800 . ?
C7 C8 1.526(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.516(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.543(2) . ?
C10 C11 1.577(2) . ?
C10 C25 1.531(2) . ?
C10 C27 1.533(2) . ?
C11 C12 1.570(2) . ?
C11 C14 1.525(2) . ?
C13 C14 1.389(2) . ?
C13 C18 1.382(2) . ?
C14 C15 1.380(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.396(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.379(2) . ?
C19 C24 1.391(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.389(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.374(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.390(3) . ?
C24 H24 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 O1 C29 117.32(13) . . ?
C25 O4 C26 115.71(14) . . ?
C27 O5 C28 114.81(13) . . ?
C11 N1 C7 118.29(12) . . ?
C19 N1 C7 112.41(12) . . ?
C19 N1 C11 112.42(12) . . ?
C12 N2 H2 123.8 . . ?
C12 N2 C13 112.30(14) . . ?
C13 N2 H2 123.8 . . ?
C2 C1 C7 121.47(15) . . ?
C6 C1 C2 118.12(15) . . ?
C6 C1 C7 120.37(14) . . ?
C1 C2 H2A 119.5 . . ?
C3 C2 C1 120.98(16) . . ?
C3 C2 H2A 119.5 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.01(16) . . ?
C4 C3 H3 120.0 . . ?
O1 C4 C3 115.90(15) . . ?
O1 C4 C5 124.28(16) . . ?
C5 C4 C3 119.82(16) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.53(16) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 H6 119.2 . . ?
C5 C6 C1 121.53(15) . . ?
C5 C6 H6 119.2 . . ?
N1 C7 C1 108.27(13) . . ?
N1 C7 H7 109.4 . . ?
N1 C7 C8 110.65(13) . . ?
C1 C7 H7 109.4 . . ?
C1 C7 C8 109.71(13) . . ?
C8 C7 H7 109.4 . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 C7 112.10(13) . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
C8 C9 H9A 109.9 . . ?
C8 C9 H9B 109.9 . . ?
C8 C9 C10 109.05(13) . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
C9 C10 C11 109.35(13) . . ?
C25 C10 C9 109.31(13) . . ?
C25 C10 C11 109.32(13) . . ?
C25 C10 C27 109.37(13) . . ?
C27 C10 C9 106.01(13) . . ?
C27 C10 C11 113.38(13) . . ?
N1 C11 C10 110.59(12) . . ?
N1 C11 C12 112.58(13) . . ?
N1 C11 C14 111.80(13) . . ?
C12 C11 C10 107.08(12) . . ?
C14 C11 C10 113.37(13) . . ?
C14 C11 C12 101.02(12) . . ?
O2 C12 N2 125.65(15) . . ?
O2 C12 C11 126.89(14) . . ?
N2 C12 C11 107.46(14) . . ?
C14 C13 N2 109.89(14) . . ?
C18 C13 N2 127.54(16) . . ?
C18 C13 C14 122.55(17) . . ?
C13 C14 C11 108.92(14) . . ?
C15 C14 C11 132.00(15) . . ?
C15 C14 C13 119.07(15) . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 118.92(17) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.12(18) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.63(17) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C17 117.70(17) . . ?
C13 C18 H18 121.2 . . ?
C17 C18 H18 121.2 . . ?
C20 C19 N1 118.39(15) . . ?
C20 C19 C24 119.10(16) . . ?
C24 C19 N1 122.47(16) . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.74(18) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.11(19) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.3(2) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 119.96(19) . . ?
C23 C24 H24 120.0 . . ?
O3 C25 O4 123.84(16) . . ?
O3 C25 C10 123.95(15) . . ?
O4 C25 C10 112.20(14) . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O5 C27 C10 108.84(13) . . ?
O6 C27 O5 123.44(16) . . ?
O6 C27 C10 127.52(15) . . ?
O5 C28 H28A 109.5 . . ?
O5 C28 H28B 109.5 . . ?
O5 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O1 C29 H29A 109.5 . . ?
O1 C29 H29B 109.5 . . ?
O1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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 C4 C5 C6 179.81(14) . . . . ?
N1 C7 C8 C9 -52.61(18) . . . . ?
N1 C11 C12 O2 -54.3(2) . . . . ?
N1 C11 C12 N2 125.63(14) . . . . ?
N1 C11 C14 C13 -125.06(14) . . . . ?
N1 C11 C14 C15 54.3(2) . . . . ?
N1 C19 C20 C21 -179.67(16) . . . . ?
N1 C19 C24 C23 178.86(16) . . . . ?
N2 C13 C14 C11 2.37(18) . . . . ?
N2 C13 C14 C15 -177.06(14) . . . . ?
N2 C13 C18 C17 177.25(16) . . . . ?
C1 C2 C3 C4 0.4(2) . . . . ?
C1 C7 C8 C9 -172.01(13) . . . . ?
C2 C1 C6 C5 0.9(2) . . . . ?
C2 C1 C7 N1 132.98(15) . . . . ?
C2 C1 C7 C8 -106.18(17) . . . . ?
C2 C3 C4 O1 -179.90(14) . . . . ?
C2 C3 C4 C5 0.3(2) . . . . ?
C3 C4 C5 C6 -0.4(2) . . . . ?
C4 C5 C6 C1 -0.2(2) . . . . ?
C6 C1 C2 C3 -1.0(2) . . . . ?
C6 C1 C7 N1 -49.67(19) . . . . ?
C6 C1 C7 C8 71.17(18) . . . . ?
C7 N1 C11 C10 -48.69(18) . . . . ?
C7 N1 C11 C12 71.05(17) . . . . ?
C7 N1 C11 C14 -176.03(13) . . . . ?
C7 N1 C19 C20 122.93(16) . . . . ?
C7 N1 C19 C24 -54.9(2) . . . . ?
C7 C1 C2 C3 176.44(15) . . . . ?
C7 C1 C6 C5 -176.57(14) . . . . ?
C7 C8 C9 C10 60.46(18) . . . . ?
C8 C9 C10 C11 -59.50(17) . . . . ?
C8 C9 C10 C25 -179.14(13) . . . . ?
C8 C9 C10 C27 63.08(16) . . . . ?
C9 C10 C11 N1 52.80(17) . . . . ?
C9 C10 C11 C12 -70.19(16) . . . . ?
C9 C10 C11 C14 179.28(13) . . . . ?
C9 C10 C25 O3 19.3(2) . . . . ?
C9 C10 C25 O4 -161.87(13) . . . . ?
C9 C10 C27 O5 69.93(16) . . . . ?
C9 C10 C27 O6 -104.99(19) . . . . ?
C10 C11 C12 O2 67.4(2) . . . . ?
C10 C11 C12 N2 -112.62(14) . . . . ?
C10 C11 C14 C13 109.11(15) . . . . ?
C10 C11 C14 C15 -71.6(2) . . . . ?
C11 N1 C7 C1 168.29(13) . . . . ?
C11 N1 C7 C8 48.03(18) . . . . ?
C11 N1 C19 C20 -100.61(17) . . . . ?
C11 N1 C19 C24 81.60(19) . . . . ?
C11 C10 C25 O3 -100.37(18) . . . . ?
C11 C10 C25 O4 78.47(16) . . . . ?
C11 C10 C27 O5 -170.10(13) . . . . ?
C11 C10 C27 O6 15.0(2) . . . . ?
C11 C14 C15 C16 179.94(16) . . . . ?
C12 N2 C13 C14 2.05(19) . . . . ?
C12 N2 C13 C18 -176.39(17) . . . . ?
C12 C11 C14 C13 -5.10(16) . . . . ?
C12 C11 C14 C15 174.23(17) . . . . ?
C13 N2 C12 O2 174.58(15) . . . . ?
C13 N2 C12 C11 -5.38(18) . . . . ?
C13 C14 C15 C16 -0.8(2) . . . . ?
C14 C11 C12 O2 -173.73(16) . . . . ?
C14 C11 C12 N2 6.23(16) . . . . ?
C14 C13 C18 C17 -1.0(3) . . . . ?
C14 C15 C16 C17 -0.3(3) . . . . ?
C15 C16 C17 C18 0.8(3) . . . . ?
C16 C17 C18 C13 -0.1(3) . . . . ?
C18 C13 C14 C11 -179.10(15) . . . . ?
C18 C13 C14 C15 1.5(3) . . . . ?
C19 N1 C7 C1 -58.04(17) . . . . ?
C19 N1 C7 C8 -178.30(13) . . . . ?
C19 N1 C11 C10 177.64(13) . . . . ?
C19 N1 C11 C12 -62.62(17) . . . . ?
C19 N1 C11 C14 50.30(18) . . . . ?
C19 C20 C21 C22 1.3(3) . . . . ?
C20 C19 C24 C23 1.1(3) . . . . ?
C20 C21 C22 C23 0.0(3) . . . . ?
C21 C22 C23 C24 -0.7(3) . . . . ?
C22 C23 C24 C19 0.1(3) . . . . ?
C24 C19 C20 C21 -1.8(3) . . . . ?
C25 C10 C11 N1 172.44(13) . . . . ?
C25 C10 C11 C12 49.45(16) . . . . ?
C25 C10 C11 C14 -61.08(17) . . . . ?
C25 C10 C27 O5 -47.81(17) . . . . ?
C25 C10 C27 O6 137.27(17) . . . . ?
C26 O4 C25 O3 3.6(2) . . . . ?
C26 O4 C25 C10 -175.22(14) . . . . ?
C27 C10 C11 N1 -65.25(17) . . . . ?
C27 C10 C11 C12 171.76(13) . . . . ?
C27 C10 C11 C14 61.23(18) . . . . ?
C27 C10 C25 O3 134.95(16) . . . . ?
C27 C10 C25 O4 -46.21(17) . . . . ?
C28 O5 C27 O6 5.0(2) . . . . ?
C28 O5 C27 C10 -170.21(13) . . . . ?
C29 O1 C4 C3 172.26(15) . . . . ?
C29 O1 C4 C5 -7.9(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 68.7 4.3 ?
2 0.278 0.547 0.400 7.3 0.2 ?
3 0.722 0.453 0.600 7.3 0.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-04-29
_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 2.978
_oxdiff_exptl_absorpt_empirical_full_min 0.718
