# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

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

data_191030_s3_wb
_database_code_depnum_ccdc_archive 'CCDC 2091590'
loop_
_audit_author_name
_audit_author_address
A
;The Cambridge Crystallographic Data centre
China
;
_audit_update_record             
;
2021-06-23 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;
_audit_creation_date             2019-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H25 N3 O6, C3 H6 O'
_chemical_formula_sum            'C42 H31 N3 O7'
_chemical_formula_weight         689.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         c12h12n2o2
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                   10.0108(6)
_cell_length_b                   12.3924(11)
_cell_length_c                   15.3068(16)
_cell_angle_alpha                70.467(9)
_cell_angle_beta                 88.314(7)
_cell_angle_gamma                74.969(6)
_cell_volume                     1725.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2559
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5530
_cell_measurement_theta_min      3.4530
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.969
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.1227
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14135
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.367
_diffrn_reflns_theta_min         3.011
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0874
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  51.30   0.70   50.00    --  -14.81  57.00-180.00  119
  2  ω    -43.00   3.90   0.70   50.00    --  -14.81 -38.00  30.00   67
  3  ω    -17.00  12.40   0.70   50.00    --  -14.81 -99.00-180.00   42
  4  ω    -31.00  38.30   0.70   50.00    --  -14.81  57.00  60.00   99
  5  ω     -9.00  41.40   0.70   50.00    --  -14.81  38.00 -30.00   72
  6  ω    -25.00  24.00   0.70   50.00    --  -14.81 -99.00 -30.00   70
  7  ω     22.00  84.30   0.70   50.00    --   16.84  57.00 -90.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0261840000
_diffrn_orient_matrix_UB_12      -0.0625428000
_diffrn_orient_matrix_UB_13      0.0133015000
_diffrn_orient_matrix_UB_21      0.0088072000
_diffrn_orient_matrix_UB_22      0.0051145000
_diffrn_orient_matrix_UB_23      -0.0472376000
_diffrn_orient_matrix_UB_31      0.0681207000
_diffrn_orient_matrix_UB_32      0.0053775000
_diffrn_orient_matrix_UB_33      0.0043412000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3300
_reflns_number_total             7039
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         7039
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1408
_refine_ls_R_factor_gt           0.0620
_refine_ls_restrained_S_all      0.949
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0458P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1212
_refine_ls_wR_factor_ref         0.1572
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C5(H5), C7(H7), C10(H10)
2.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C22(H22), C23(H23), C24(H24),
 C25(H25), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36),
  C37(H37), C38(H38), C39(H39)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C)
;
_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 0.71630(19) 0.54646(19) 0.17528(16) 0.0585(6) Uani 1 1 d . . . . .
O2 O 0.3291(2) 0.50240(19) 0.05737(15) 0.0551(6) Uani 1 1 d . . . . .
O3 O 0.04027(19) 0.96065(19) 0.11973(15) 0.0550(6) Uani 1 1 d . . . . .
O4 O 0.45913(19) 1.03445(19) 0.13862(15) 0.0519(6) Uani 1 1 d . . . . .
O5 O 0.70657(18) 0.84392(19) 0.07108(14) 0.0495(6) Uani 1 1 d . . . . .
O6 O 0.4618(2) 0.6588(3) 0.38390(15) 0.0840(9) Uani 1 1 d . . . . .
N1 N 0.5280(2) 0.4954(2) 0.13403(16) 0.0390(6) Uani 1 1 d . . . . .
N2 N 0.2375(2) 1.0126(2) 0.14237(16) 0.0372(6) Uani 1 1 d . . . . .
N3 N 0.1448(2) 0.7091(2) 0.10776(16) 0.0374(6) Uani 1 1 d . . . . .
C1 C 0.5073(2) 0.7824(2) 0.13155(18) 0.0314(6) Uani 1 1 d . . . . .
C2 C 0.5252(2) 0.6980(2) 0.07437(18) 0.0340(7) Uani 1 1 d . . . . .
H2 H 0.5727 0.7272 0.0179 0.041 Uiso 1 1 calc R . . . .
C3 C 0.6056(3) 0.5747(3) 0.1330(2) 0.0380(7) Uani 1 1 d . . . . .
C4 C 0.4051(3) 0.5522(3) 0.0788(2) 0.0393(7) Uani 1 1 d . . . . .
C5 C 0.3854(2) 0.6845(2) 0.04984(19) 0.0353(7) Uani 1 1 d . . . . .
H5 H 0.3620 0.7218 -0.0171 0.042 Uiso 1 1 calc R . . . .
C6 C 0.2727(2) 0.7432(2) 0.10485(19) 0.0323(7) Uani 1 1 d . . . . .
C7 C 0.2589(2) 0.8774(2) 0.06206(19) 0.0333(7) Uani 1 1 d . . . . .
H7 H 0.2280 0.9051 -0.0038 0.040 Uiso 1 1 calc R . . . .
C8 C 0.1622(3) 0.9516(3) 0.11052(19) 0.0369(7) Uani 1 1 d . . . . .
C9 C 0.3744(3) 0.9896(3) 0.1200(2) 0.0382(7) Uani 1 1 d . . . . .
C10 C 0.4009(2) 0.8997(2) 0.07132(18) 0.0328(7) Uani 1 1 d . . . . .
H10 H 0.4351 0.9316 0.0099 0.039 Uiso 1 1 calc R . . . .
C11 C 0.6459(3) 0.8115(3) 0.1408(2) 0.0361(7) Uani 1 1 d . . . . .
C12 C 0.6993(3) 0.7973(2) 0.2331(2) 0.0359(7) Uani 1 1 d . . . . .
C13 C 0.8178(3) 0.8355(3) 0.2398(2) 0.0484(8) Uani 1 1 d . . . . .
H13 H 0.8592 0.8705 0.1864 0.058 Uiso 1 1 calc R . . . .
C14 C 0.8723(3) 0.8209(3) 0.3256(3) 0.0615(10) Uani 1 1 d . . . . .
H14 H 0.9511 0.8458 0.3299 0.074 Uiso 1 1 calc R . . . .
C15 C 0.8119(3) 0.7703(3) 0.4050(3) 0.0642(10) Uani 1 1 d . . . . .
H15 H 0.8495 0.7613 0.4627 0.077 Uiso 1 1 calc R . . . .
C16 C 0.6946(3) 0.7323(3) 0.3993(2) 0.0581(9) Uani 1 1 d . . . . .
H16 H 0.6545 0.6969 0.4532 0.070 Uiso 1 1 calc R . . . .
C17 C 0.6371(3) 0.7469(3) 0.3135(2) 0.0400(7) Uani 1 1 d . . . . .
C18 C 0.5097(3) 0.7048(3) 0.3112(2) 0.0437(8) Uani 1 1 d . . . . .
C19 C 0.4450(3) 0.7276(2) 0.22079(18) 0.0327(6) Uani 1 1 d . . . . .
C20 C 0.3237(2) 0.7009(2) 0.20639(18) 0.0318(6) Uani 1 1 d . . . . .
C21 C 0.2278(3) 0.6397(2) 0.2599(2) 0.0352(7) Uani 1 1 d . . . . .
C22 C 0.2226(3) 0.5776(3) 0.3540(2) 0.0486(8) Uani 1 1 d . . . . .
H22 H 0.2901 0.5719 0.3970 0.058 Uiso 1 1 calc R . . . .
C23 C 0.1161(3) 0.5250(3) 0.3823(3) 0.0622(10) Uani 1 1 d . . . . .
H23 H 0.1116 0.4834 0.4449 0.075 Uiso 1 1 calc R . . . .
C24 C 0.0156(3) 0.5334(3) 0.3183(3) 0.0618(10) Uani 1 1 d . . . . .
H24 H -0.0562 0.4982 0.3395 0.074 Uiso 1 1 calc R . . . .
C25 C 0.0178(3) 0.5911(3) 0.2257(3) 0.0492(8) Uani 1 1 d . . . . .
H25 H -0.0492 0.5940 0.1835 0.059 Uiso 1 1 calc R . . . .
C26 C 0.1246(3) 0.6456(2) 0.1967(2) 0.0369(7) Uani 1 1 d . . . . .
C27 C 0.0570(3) 0.7326(3) 0.0267(2) 0.0529(9) Uani 1 1 d . . . . .
H27A H 0.0819 0.7916 -0.0252 0.079 Uiso 1 1 calc GR . . . .
H27B H -0.0381 0.7610 0.0386 0.079 Uiso 1 1 calc GR . . . .
H27C H 0.0689 0.6608 0.0128 0.079 Uiso 1 1 calc GR . . . .
C28 C 0.5691(3) 0.3696(3) 0.1802(2) 0.0471(8) Uani 1 1 d . . . . .
C29 C 0.7031(3) 0.3053(3) 0.1761(2) 0.0610(10) Uani 1 1 d . . . . .
H29 H 0.7689 0.3433 0.1461 0.073 Uiso 1 1 calc R . . . .
C30 C 0.7372(5) 0.1836(4) 0.2175(3) 0.0848(14) Uani 1 1 d . . . . .
H30 H 0.8272 0.1390 0.2164 0.102 Uiso 1 1 calc R . . . .
C31 C 0.6398(6) 0.1284(4) 0.2599(3) 0.1039(18) Uani 1 1 d . . . . .
H31 H 0.6638 0.0460 0.2860 0.125 Uiso 1 1 calc R . . . .
C32 C 0.5067(5) 0.1918(4) 0.2651(3) 0.0922(15) Uani 1 1 d . . . . .
H32 H 0.4413 0.1532 0.2949 0.111 Uiso 1 1 calc R . . . .
C33 C 0.4721(4) 0.3143(3) 0.2250(3) 0.0663(10) Uani 1 1 d . . . . .
H33 H 0.3831 0.3590 0.2286 0.080 Uiso 1 1 calc R . . . .
C34 C 0.1807(3) 1.0907(3) 0.1927(2) 0.0432(8) Uani 1 1 d . . . . .
C35 C 0.1728(3) 1.2100(3) 0.1529(3) 0.0574(9) Uani 1 1 d . . . . .
H35 H 0.2035 1.2395 0.0939 0.069 Uiso 1 1 calc R . . . .
C36 C 0.1185(4) 1.2848(4) 0.2021(3) 0.0802(13) Uani 1 1 d . . . . .
H36 H 0.1127 1.3654 0.1760 0.096 Uiso 1 1 calc R . . . .
C37 C 0.0736(4) 1.2422(5) 0.2878(4) 0.0985(17) Uani 1 1 d . . . . .
H37 H 0.0371 1.2934 0.3204 0.118 Uiso 1 1 calc R . . . .
C38 C 0.0823(4) 1.1220(5) 0.3270(3) 0.0924(14) Uani 1 1 d . . . . .
H38 H 0.0509 1.0930 0.3858 0.111 Uiso 1 1 calc R . . . .
C39 C 0.1366(3) 1.0455(4) 0.2797(2) 0.0655(10) Uani 1 1 d . . . . .
H39 H 0.1433 0.9648 0.3061 0.079 Uiso 1 1 calc R . . . .
O7 O 0.1169(5) 0.7859(7) 0.4977(4) 0.267(4) Uani 1 1 d . . . . .
C40 C 0.3202(8) 0.8353(7) 0.5118(5) 0.190(3) Uani 1 1 d . . . . .
H40A H 0.3563 0.8479 0.4515 0.284 Uiso 1 1 calc GR . . . .
H40B H 0.3955 0.8015 0.5585 0.284 Uiso 1 1 calc GR . . . .
H40C H 0.2666 0.9098 0.5158 0.284 Uiso 1 1 calc GR . . . .
C41 C 0.2323(7) 0.7543(10) 0.5267(5) 0.147(3) Uani 1 1 d . . . . .
C42 C 0.3052(8) 0.6300(7) 0.5827(4) 0.164(3) Uani 1 1 d . . . . .
H42A H 0.3105 0.6225 0.6470 0.247 Uiso 1 1 calc GR . . . .
H42B H 0.3971 0.6102 0.5622 0.247 Uiso 1 1 calc GR . . . .
H42C H 0.2551 0.5772 0.5748 0.247 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C3 1.208(3) . ?
O2 C4 1.209(3) . ?
O3 C8 1.205(3) . ?
O4 C9 1.214(3) . ?
O5 C11 1.213(3) . ?
O6 C18 1.217(3) . ?
N1 C3 1.398(3) . ?
N1 C4 1.392(3) . ?
N1 C28 1.430(4) . ?
N2 C8 1.394(3) . ?
N2 C9 1.382(3) . ?
N2 C34 1.429(3) . ?
N3 C6 1.444(3) . ?
N3 C26 1.365(3) . ?
N3 C27 1.445(3) . ?
C1 C2 1.549(4) . ?
C1 C10 1.567(3) . ?
C1 C11 1.543(3) . ?
C1 C19 1.506(3) . ?
C2 H2 0.9800 . ?
C2 C3 1.508(4) . ?
C2 C5 1.524(3) . ?
C4 C5 1.508(4) . ?
C5 H5 0.9800 . ?
C5 C6 1.562(4) . ?
C6 C7 1.540(4) . ?
C6 C20 1.521(4) . ?
C7 H7 0.9800 . ?
C7 C8 1.512(4) . ?
C7 C10 1.536(3) . ?
C9 C10 1.504(4) . ?
C10 H10 0.9800 . ?
C11 C12 1.464(4) . ?
C12 C13 1.405(3) . ?
C12 C17 1.391(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.374(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.371(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.389(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.385(4) . ?
C17 C18 1.503(4) . ?
C18 C19 1.453(4) . ?
C19 C20 1.380(3) . ?
C20 C21 1.443(3) . ?
C21 C22 1.394(4) . ?
C21 C26 1.407(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.377(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.360(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.395(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.384(4) . ?
C28 C33 1.369(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.378(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.361(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.376(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.385(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.380(4) . ?
C34 C39 1.369(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.379(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.352(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.387(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.374(5) . ?
C39 H39 0.9300 . ?
O7 C41 1.168(6) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C40 C41 1.458(9) . ?
C41 C42 1.486(9) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 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
C3 N1 C28 126.1(2) . . ?
C4 N1 C3 111.7(2) . . ?
C4 N1 C28 122.1(2) . . ?
C8 N2 C34 124.2(2) . . ?
C9 N2 C8 112.7(2) . . ?
C9 N2 C34 123.1(2) . . ?
C6 N3 C27 124.2(2) . . ?
C26 N3 C6 110.1(2) . . ?
C26 N3 C27 125.6(2) . . ?
C2 C1 C10 105.0(2) . . ?
C11 C1 C2 109.6(2) . . ?
C11 C1 C10 108.0(2) . . ?
C19 C1 C2 107.8(2) . . ?
C19 C1 C10 109.4(2) . . ?
C19 C1 C11 116.5(2) . . ?
C1 C2 H2 110.4 . . ?
C3 C2 C1 109.7(2) . . ?
C3 C2 H2 110.4 . . ?
C3 C2 C5 104.9(2) . . ?
C5 C2 C1 110.8(2) . . ?
C5 C2 H2 110.4 . . ?
O1 C3 N1 124.1(3) . . ?
O1 C3 C2 127.3(3) . . ?
N1 C3 C2 108.6(2) . . ?
O2 C4 N1 125.0(3) . . ?
O2 C4 C5 126.5(3) . . ?
N1 C4 C5 108.5(2) . . ?
C2 C5 H5 110.4 . . ?
C2 C5 C6 108.8(2) . . ?
C4 C5 C2 104.5(2) . . ?
C4 C5 H5 110.4 . . ?
C4 C5 C6 112.2(2) . . ?
C6 C5 H5 110.4 . . ?
N3 C6 C5 114.0(2) . . ?
N3 C6 C7 115.3(2) . . ?
N3 C6 C20 104.0(2) . . ?
C7 C6 C5 105.2(2) . . ?
C20 C6 C5 109.5(2) . . ?
C20 C6 C7 108.9(2) . . ?
C6 C7 H7 109.5 . . ?
C8 C7 C6 114.2(2) . . ?
C8 C7 H7 109.5 . . ?
C8 C7 C10 105.2(2) . . ?
C10 C7 C6 108.8(2) . . ?
C10 C7 H7 109.5 . . ?
O3 C8 N2 124.2(3) . . ?
O3 C8 C7 127.6(3) . . ?
N2 C8 C7 108.2(2) . . ?
O4 C9 N2 124.7(3) . . ?
O4 C9 C10 126.0(3) . . ?
N2 C9 C10 109.3(2) . . ?
C1 C10 H10 110.5 . . ?
C7 C10 C1 110.5(2) . . ?
C7 C10 H10 110.5 . . ?
C9 C10 C1 110.1(2) . . ?
C9 C10 C7 104.5(2) . . ?
C9 C10 H10 110.5 . . ?
O5 C11 C1 118.3(2) . . ?
O5 C11 C12 123.0(2) . . ?
C12 C11 C1 118.7(2) . . ?
C13 C12 C11 118.3(3) . . ?
C17 C12 C11 122.2(2) . . ?
C17 C12 C13 119.5(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.7(3) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 119.9(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 C18 122.2(2) . . ?
C16 C17 C12 119.7(3) . . ?
C16 C17 C18 118.1(3) . . ?
O6 C18 C17 119.3(3) . . ?
O6 C18 C19 123.0(2) . . ?
C19 C18 C17 117.7(3) . . ?
C18 C19 C1 122.2(2) . . ?
C20 C19 C1 112.7(2) . . ?
C20 C19 C18 125.0(2) . . ?
C19 C20 C6 114.2(2) . . ?
C19 C20 C21 138.8(2) . . ?
C21 C20 C6 107.0(2) . . ?
C22 C21 C20 134.0(2) . . ?
C22 C21 C26 118.9(2) . . ?
C26 C21 C20 107.1(2) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.0(3) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.5(3) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 118.7 . . ?
C25 C24 C23 122.5(3) . . ?
C25 C24 H24 118.7 . . ?
C24 C25 H25 121.4 . . ?
C24 C25 C26 117.2(3) . . ?
C26 C25 H25 121.4 . . ?
N3 C26 C21 111.6(2) . . ?
N3 C26 C25 126.6(3) . . ?
C25 C26 C21 121.8(3) . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N1 120.1(3) . . ?
C33 C28 N1 118.8(3) . . ?
C33 C28 C29 121.0(3) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 C28 118.6(4) . . ?
C30 C29 H29 120.7 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(4) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.3 . . ?
C30 C31 C32 121.4(4) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 H32 120.7 . . ?
C31 C32 C33 118.6(4) . . ?
C33 C32 H32 120.7 . . ?
C28 C33 C32 119.9(4) . . ?
C28 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 N2 119.2(3) . . ?
C39 C34 N2 119.4(3) . . ?
C39 C34 C35 121.5(3) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 C34 118.9(4) . . ?
C36 C35 H35 120.6 . . ?
C35 C36 H36 119.6 . . ?
C37 C36 C35 120.7(4) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.8(4) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.7(4) . . ?
C39 C38 H38 119.7 . . ?
C34 C39 C38 118.5(4) . . ?
C34 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
O7 C41 C40 122.5(10) . . ?
O7 C41 C42 124.7(9) . . ?
C40 C41 C42 112.8(6) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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 C4 C5 C2 -166.0(3) . . . . ?
O2 C4 C5 C6 76.4(4) . . . . ?
O4 C9 C10 C1 63.6(4) . . . . ?
O4 C9 C10 C7 -177.7(3) . . . . ?
O5 C11 C12 C13 7.4(4) . . . . ?
O5 C11 C12 C17 -172.2(3) . . . . ?
O6 C18 C19 C1 -178.8(3) . . . . ?
O6 C18 C19 C20 0.3(5) . . . . ?
N1 C4 C5 C2 13.1(3) . . . . ?
N1 C4 C5 C6 -104.6(2) . . . . ?
N1 C28 C29 C30 -176.8(3) . . . . ?
N1 C28 C33 C32 175.8(3) . . . . ?
N2 C9 C10 C1 -115.3(2) . . . . ?
N2 C9 C10 C7 3.4(3) . . . . ?
N2 C34 C35 C36 -179.6(3) . . . . ?
N2 C34 C39 C38 180.0(3) . . . . ?
N3 C6 C7 C8 58.3(3) . . . . ?
N3 C6 C7 C10 175.4(2) . . . . ?
N3 C6 C20 C19 -178.2(2) . . . . ?
N3 C6 C20 C21 3.4(3) . . . . ?
C1 C2 C3 O1 -52.7(4) . . . . ?
C1 C2 C3 N1 125.1(2) . . . . ?
C1 C2 C5 C4 -129.6(2) . . . . ?
C1 C2 C5 C6 -9.6(3) . . . . ?
C1 C11 C12 C13 -173.5(2) . . . . ?
C1 C11 C12 C17 6.8(4) . . . . ?
C1 C19 C20 C6 -5.6(3) . . . . ?
C1 C19 C20 C21 172.0(3) . . . . ?
C2 C1 C10 C7 64.9(3) . . . . ?
C2 C1 C10 C9 179.9(2) . . . . ?
C2 C1 C11 O5 49.6(3) . . . . ?
C2 C1 C11 C12 -129.6(3) . . . . ?
C2 C1 C19 C18 124.7(3) . . . . ?
C2 C1 C19 C20 -54.4(3) . . . . ?
C2 C5 C6 N3 -164.0(2) . . . . ?
C2 C5 C6 C7 68.8(2) . . . . ?
C2 C5 C6 C20 -48.1(3) . . . . ?
C3 N1 C4 O2 169.1(3) . . . . ?
C3 N1 C4 C5 -9.9(3) . . . . ?
C3 N1 C28 C29 -42.7(4) . . . . ?
C3 N1 C28 C33 139.9(3) . . . . ?
C3 C2 C5 C4 -11.3(3) . . . . ?
C3 C2 C5 C6 108.7(2) . . . . ?
C4 N1 C3 O1 -179.8(3) . . . . ?
C4 N1 C3 C2 2.3(3) . . . . ?
C4 N1 C28 C29 133.3(3) . . . . ?
C4 N1 C28 C33 -44.2(4) . . . . ?
C4 C5 C6 N3 -48.9(3) . . . . ?
C4 C5 C6 C7 -176.1(2) . . . . ?
C4 C5 C6 C20 67.0(3) . . . . ?
C5 C2 C3 O1 -171.8(3) . . . . ?
C5 C2 C3 N1 6.0(3) . . . . ?
C5 C6 C7 C8 -175.3(2) . . . . ?
C5 C6 C7 C10 -58.2(3) . . . . ?
C5 C6 C20 C19 59.7(3) . . . . ?
C5 C6 C20 C21 -118.7(2) . . . . ?
C6 N3 C26 C21 4.5(3) . . . . ?
C6 N3 C26 C25 -175.3(3) . . . . ?
C6 C7 C8 O3 -60.8(4) . . . . ?
C6 C7 C8 N2 120.6(2) . . . . ?
C6 C7 C10 C1 -7.1(3) . . . . ?
C6 C7 C10 C9 -125.5(2) . . . . ?
C6 C20 C21 C22 176.4(3) . . . . ?
C6 C20 C21 C26 -1.0(3) . . . . ?
C7 C6 C20 C19 -54.8(3) . . . . ?
C7 C6 C20 C21 126.8(2) . . . . ?
C8 N2 C9 O4 178.3(3) . . . . ?
C8 N2 C9 C10 -2.7(3) . . . . ?
C8 N2 C34 C35 -114.7(3) . . . . ?
C8 N2 C34 C39 65.9(4) . . . . ?
C8 C7 C10 C1 115.7(2) . . . . ?
C8 C7 C10 C9 -2.8(3) . . . . ?
C9 N2 C8 O3 -177.8(3) . . . . ?
C9 N2 C8 C7 0.8(3) . . . . ?
C9 N2 C34 C35 65.3(4) . . . . ?
C9 N2 C34 C39 -114.1(3) . . . . ?
C10 C1 C2 C3 -169.9(2) . . . . ?
C10 C1 C2 C5 -54.5(3) . . . . ?
C10 C1 C11 O5 -64.3(3) . . . . ?
C10 C1 C11 C12 116.6(3) . . . . ?
C10 C1 C19 C18 -121.6(3) . . . . ?
C10 C1 C19 C20 59.3(3) . . . . ?
C10 C7 C8 O3 179.9(3) . . . . ?
C10 C7 C8 N2 1.4(3) . . . . ?
C11 C1 C2 C3 74.3(3) . . . . ?
C11 C1 C2 C5 -170.3(2) . . . . ?
C11 C1 C10 C7 -178.2(2) . . . . ?
C11 C1 C10 C9 -63.2(3) . . . . ?
C11 C1 C19 C18 1.1(4) . . . . ?
C11 C1 C19 C20 -178.1(2) . . . . ?
C11 C12 C13 C14 -178.5(3) . . . . ?
C11 C12 C17 C16 178.0(3) . . . . ?
C11 C12 C17 C18 -0.8(4) . . . . ?
C12 C13 C14 C15 -0.5(5) . . . . ?
C12 C17 C18 O6 178.2(3) . . . . ?
C12 C17 C18 C19 -5.1(4) . . . . ?
C13 C12 C17 C16 -1.6(4) . . . . ?
C13 C12 C17 C18 179.6(3) . . . . ?
C13 C14 C15 C16 0.4(5) . . . . ?
C14 C15 C16 C17 -0.9(5) . . . . ?
C15 C16 C17 C12 1.5(5) . . . . ?
C15 C16 C17 C18 -179.7(3) . . . . ?
C16 C17 C18 O6 -0.6(5) . . . . ?
C16 C17 C18 C19 176.1(3) . . . . ?
C17 C12 C13 C14 1.1(4) . . . . ?
C17 C18 C19 C1 4.7(4) . . . . ?
C17 C18 C19 C20 -176.2(3) . . . . ?
C18 C19 C20 C6 175.3(3) . . . . ?
C18 C19 C20 C21 -7.1(5) . . . . ?
C19 C1 C2 C3 -53.4(3) . . . . ?
C19 C1 C2 C5 62.0(3) . . . . ?
C19 C1 C10 C7 -50.6(3) . . . . ?
C19 C1 C10 C9 64.4(3) . . . . ?
C19 C1 C11 O5 172.3(3) . . . . ?
C19 C1 C11 C12 -6.8(4) . . . . ?
C19 C20 C21 C22 -1.4(6) . . . . ?
C19 C20 C21 C26 -178.7(3) . . . . ?
C20 C6 C7 C8 -58.1(3) . . . . ?
C20 C6 C7 C10 59.1(3) . . . . ?
C20 C21 C22 C23 -177.6(3) . . . . ?
C20 C21 C26 N3 -2.1(3) . . . . ?
C20 C21 C26 C25 177.7(2) . . . . ?
C21 C22 C23 C24 0.0(5) . . . . ?
C22 C21 C26 N3 -179.9(3) . . . . ?
C22 C21 C26 C25 -0.1(4) . . . . ?
C22 C23 C24 C25 1.2(6) . . . . ?
C23 C24 C25 C26 -1.8(5) . . . . ?
C24 C25 C26 N3 -179.0(3) . . . . ?
C24 C25 C26 C21 1.2(4) . . . . ?
C26 N3 C6 C5 114.4(3) . . . . ?
C26 N3 C6 C7 -123.9(3) . . . . ?
C26 N3 C6 C20 -4.8(3) . . . . ?
C26 C21 C22 C23 -0.5(4) . . . . ?
C27 N3 C6 C5 -61.7(3) . . . . ?
C27 N3 C6 C7 60.0(4) . . . . ?
C27 N3 C6 C20 179.2(3) . . . . ?
C27 N3 C26 C21 -179.5(3) . . . . ?
C27 N3 C26 C25 0.7(5) . . . . ?
C28 N1 C3 O1 -3.5(5) . . . . ?
C28 N1 C3 C2 178.7(3) . . . . ?
C28 N1 C4 O2 -7.3(4) . . . . ?
C28 N1 C4 C5 173.6(2) . . . . ?
C28 C29 C30 C31 1.1(6) . . . . ?
C29 C28 C33 C32 -1.7(5) . . . . ?
C29 C30 C31 C32 -1.8(7) . . . . ?
C30 C31 C32 C33 0.7(7) . . . . ?
C31 C32 C33 C28 1.0(6) . . . . ?
C33 C28 C29 C30 0.6(5) . . . . ?
C34 N2 C8 O3 2.2(4) . . . . ?
C34 N2 C8 C7 -179.2(2) . . . . ?
C34 N2 C9 O4 -1.7(5) . . . . ?
C34 N2 C9 C10 177.3(2) . . . . ?
C34 C35 C36 C37 -0.1(5) . . . . ?
C35 C34 C39 C38 0.7(5) . . . . ?
C35 C36 C37 C38 0.1(6) . . . . ?
C36 C37 C38 C39 0.3(7) . . . . ?
C37 C38 C39 C34 -0.7(6) . . . . ?
C39 C34 C35 C36 -0.3(5) . . . . ?

_olex2_date_sample_data_collection 2019-10-30
_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 1.142
_oxdiff_exptl_absorpt_empirical_full_min 0.839
