# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

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

data_ev2039
_database_code_depnum_ccdc_archive 'CCDC 2088708'
loop_
_audit_author_name
_audit_author_address
'Luc Van Meervelt'
;KU Leuven
Belgium
;
_audit_update_record             
;
2021-06-08 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;
_audit_creation_date             2019-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H28 N2 O3'
_chemical_formula_sum            'C30 H28 N2 O3'
_chemical_formula_weight         464.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H26 N2 O3'
_chemical_oxdiff_usercomment     LLS-1
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                   9.1811(2)
_cell_length_b                   9.9659(2)
_cell_length_c                   14.9148(4)
_cell_angle_alpha                85.493(2)
_cell_angle_beta                 80.059(2)
_cell_angle_gamma                63.776(3)
_cell_volume                     1205.83(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18348
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.9890
_cell_measurement_theta_min      3.0280
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0178
_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       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            49581
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.503
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9631
_diffrn_detector_type            Eos
_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    -94.00 -34.00   1.00    7.50    --  -17.07 178.00 150.00   60
  2  ω    -86.00   4.00   1.00    7.50    --  -17.07 -57.00-150.00   90
  3  ω    -86.00   4.00   1.00    7.50    --  -17.07 -57.00  90.00   90
  4  ω    -38.00  52.00   1.00    7.50    --  -17.07  57.00   0.00   90
  5  ω    -87.00  13.00   1.00    7.50    --  -17.07 -77.00 -30.00  100
  6  ω    -20.00  61.00   1.00    7.50    --   18.87 -99.00  90.00   81
  7  ω    -50.00  40.00   1.00    7.50    --   18.87 -57.00  90.00   90
  8  ω    -20.00  61.00   1.00    7.50    --   18.87 -99.00-180.00   81
  9  ω    -20.00  61.00   1.00    7.50    --   18.87 -99.00 -30.00   81
 10  ω    -54.00  92.00   1.00    7.50    --   18.87   0.00 120.00  146
 11  ω    -20.00  25.00   1.00    7.50    --  -17.07 -99.00-180.00   45
 12  ω    -20.00  25.00   1.00    7.50    --  -17.07 -99.00   0.00   45
 13  ω     -7.00  91.00   1.00    7.50    --   18.87  38.00-150.00   98
 14  ω    -50.00  40.00   1.00    7.50    --   18.87 -57.00 -90.00   90
 15  ω    -54.00  92.00   1.00    7.50    --   18.87   0.00-180.00  146
 16  ω    -54.00  92.00   1.00    7.50    --   18.87   0.00-150.00  146
 17  ω    -54.00  92.00   1.00    7.50    --   18.87   0.00-120.00  146
 18  ω     -4.00  72.00   1.00    7.50    --   18.87-118.00   3.00   76
 19  ω    -54.00  92.00   1.00    7.50    --   18.87   0.00 -60.00  146
 20  ω    -54.00   4.00   1.00    7.50    --   18.87   0.00 -30.00   58
 21  ω    -54.00  92.00   1.00    7.50    --   18.87   0.00 -90.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0539883000
_diffrn_orient_matrix_UB_12      0.0316972000
_diffrn_orient_matrix_UB_13      -0.0326317000
_diffrn_orient_matrix_UB_21      0.0659219000
_diffrn_orient_matrix_UB_22      -0.0372059000
_diffrn_orient_matrix_UB_23      -0.0352848000
_diffrn_orient_matrix_UB_31      -0.0183601000
_diffrn_orient_matrix_UB_32      -0.0624955000
_diffrn_orient_matrix_UB_33      0.0046144000
_diffrn_oxdiff_ac4_digest_frames 
;
01989d065ee0b7f0e0cb118d99f0b8f429000271435
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\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                4043
_reflns_number_total             4945
_reflns_odcompleteness_completeness 99.96
_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 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4945
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.075
_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)+(0.0371P)²+0.5815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1204
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C34(H34A,H34B)
2.c Aromatic/amide H refined with riding coordinates:
 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)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 1.02370(17) 0.33648(16) 0.17033(10) 0.0425(3) Uani 1 1 d . . . . .
C2 C 0.9020(2) 0.46626(19) 0.20662(13) 0.0443(4) Uani 1 1 d . . . . .
C3 C 0.76006(19) 0.43325(17) 0.25629(11) 0.0366(4) Uani 1 1 d . . . . .
H3 H 0.681728 0.451384 0.214506 0.044 Uiso 1 1 calc R . . . .
C4 C 0.84707(18) 0.26405(17) 0.27549(10) 0.0336(3) Uani 1 1 d . . . . .
C5 C 0.9746(2) 0.21368(18) 0.18762(11) 0.0367(4) Uani 1 1 d . . . . .
H5 H 1.069542 0.120954 0.199383 0.044 Uiso 1 1 calc R . . . .
C6 C 1.1942(2) 0.3172(2) 0.13283(15) 0.0535(5) Uani 1 1 d . . . . .
C7 C 1.3023(3) 0.1564(3) 0.10146(18) 0.0738(7) Uani 1 1 d . . . . .
H7A H 1.257057 0.133169 0.054750 0.111 Uiso 1 1 calc GR . . . .
H7B H 1.306733 0.089671 0.152066 0.111 Uiso 1 1 calc GR . . . .
H7C H 1.411162 0.145142 0.077788 0.111 Uiso 1 1 calc GR . . . .
C8 C 1.1878(3) 0.4255(3) 0.0543(2) 0.0907(9) Uani 1 1 d . . . . .
H8A H 1.153119 0.398104 0.004366 0.136 Uiso 1 1 calc GR . . . .
H8B H 1.294909 0.421627 0.035351 0.136 Uiso 1 1 calc GR . . . .
H8C H 1.111216 0.525097 0.073715 0.136 Uiso 1 1 calc GR . . . .
C9 C 1.2640(3) 0.3492(3) 0.2098(2) 0.0830(8) Uani 1 1 d . . . . .
H9A H 1.195441 0.449446 0.231313 0.124 Uiso 1 1 calc GR . . . .
H9B H 1.373132 0.338613 0.187773 0.124 Uiso 1 1 calc GR . . . .
H9C H 1.267274 0.279874 0.258730 0.124 Uiso 1 1 calc GR . . . .
O10 O 0.90075(17) 0.58944(15) 0.20403(11) 0.0632(4) Uani 1 1 d . . . . .
N11 N 0.67490(17) 0.52501(15) 0.33645(9) 0.0418(3) Uani 1 1 d . . . . .
C12 C 0.7705(3) 0.5069(2) 0.40862(15) 0.0637(6) Uani 1 1 d . . . . .
H12A H 0.696684 0.535539 0.466005 0.076 Uiso 1 1 calc R . . . .
H12B H 0.822144 0.574315 0.397160 0.076 Uiso 1 1 calc R . . . .
C13 C 0.9009(2) 0.35073(19) 0.41726(11) 0.0399(4) Uani 1 1 d . . . . .
C14 C 0.9867(2) 0.3198(2) 0.49097(12) 0.0449(4) Uani 1 1 d . . . . .
H14 H 0.963098 0.396078 0.531137 0.054 Uiso 1 1 calc R . . . .
C15 C 1.1053(2) 0.1786(2) 0.50506(13) 0.0497(4) Uani 1 1 d . . . . .
H15 H 1.162099 0.159993 0.554034 0.060 Uiso 1 1 calc R . . . .
C16 C 1.1397(2) 0.0647(2) 0.44634(13) 0.0478(4) Uani 1 1 d . . . . .
H16 H 1.219133 -0.031307 0.455861 0.057 Uiso 1 1 calc R . . . .
C17 C 1.0561(2) 0.09339(19) 0.37360(12) 0.0414(4) Uani 1 1 d . . . . .
H17 H 1.079291 0.015880 0.334481 0.050 Uiso 1 1 calc R . . . .
C18 C 0.93723(19) 0.23649(18) 0.35739(11) 0.0351(3) Uani 1 1 d . . . . .
C19 C 0.5222(2) 0.63876(19) 0.34496(12) 0.0439(4) Uani 1 1 d . . . . .
O20 O 0.46069(19) 0.70936(17) 0.41578(10) 0.0751(5) Uani 1 1 d . . . . .
C21 C 0.4248(2) 0.68062(18) 0.26788(12) 0.0398(4) Uani 1 1 d . . . . .
C22 C 0.4812(2) 0.7192(2) 0.18226(13) 0.0502(4) Uani 1 1 d . . . . .
H22 H 0.588040 0.709769 0.168626 0.060 Uiso 1 1 calc R . . . .
C23 C 0.3783(3) 0.7716(2) 0.11711(15) 0.0661(6) Uani 1 1 d . . . . .
H23 H 0.416460 0.797797 0.059747 0.079 Uiso 1 1 calc R . . . .
C24 C 0.2212(3) 0.7855(2) 0.13590(17) 0.0689(6) Uani 1 1 d . . . . .
H24 H 0.153757 0.819675 0.091182 0.083 Uiso 1 1 calc R . . . .
C25 C 0.1633(3) 0.7493(2) 0.22011(18) 0.0657(6) Uani 1 1 d . . . . .
H25 H 0.056391 0.758956 0.232909 0.079 Uiso 1 1 calc R . . . .
C26 C 0.2645(2) 0.6980(2) 0.28693(14) 0.0537(5) Uani 1 1 d . . . . .
H26 H 0.224165 0.675235 0.344721 0.064 Uiso 1 1 calc R . . . .
C27 C 0.73571(18) 0.18506(17) 0.29062(11) 0.0345(3) Uani 1 1 d . . . . .
C28 C 0.6357(2) 0.1985(2) 0.37454(11) 0.0427(4) Uani 1 1 d . . . . .
H28 H 0.631600 0.261727 0.418525 0.051 Uiso 1 1 calc R . . . .
C29 C 0.5431(2) 0.1196(2) 0.39323(13) 0.0507(5) Uani 1 1 d . . . . .
H29 H 0.474962 0.132125 0.448928 0.061 Uiso 1 1 calc R . . . .
C30 C 0.5507(2) 0.0219(2) 0.32969(14) 0.0540(5) Uani 1 1 d . . . . .
H30 H 0.491859 -0.034710 0.343547 0.065 Uiso 1 1 calc R . . . .
C31 C 0.6456(2) 0.0090(2) 0.24613(14) 0.0500(4) Uani 1 1 d . . . . .
H31 H 0.650494 -0.056267 0.203214 0.060 Uiso 1 1 calc R . . . .
C32 C 0.73508(19) 0.09298(18) 0.22483(11) 0.0378(4) Uani 1 1 d . . . . .
C33 C 0.8211(2) 0.0890(2) 0.13035(12) 0.0428(4) Uani 1 1 d . . . . .
C34 C 0.9032(2) 0.1906(2) 0.10806(11) 0.0432(4) Uani 1 1 d . . . . .
H34A H 0.823996 0.286939 0.089250 0.052 Uiso 1 1 calc R . . . .
H34B H 0.990923 0.149109 0.057104 0.052 Uiso 1 1 calc R . . . .
O35 O 0.8170(2) 0.01254(19) 0.07205(10) 0.0692(4) Uani 1 1 d . . . . .


_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
N1 C2 1.356(2) . ?
N1 C5 1.472(2) . ?
N1 C6 1.499(2) . ?
C2 C3 1.537(2) . ?
C2 O10 1.220(2) . ?
C3 H3 0.9800 . ?
C3 C4 1.541(2) . ?
C3 N11 1.447(2) . ?
C4 C5 1.547(2) . ?
C4 C18 1.532(2) . ?
C4 C27 1.523(2) . ?
C5 H5 0.9800 . ?
C5 C34 1.528(2) . ?
C6 C7 1.524(3) . ?
C6 C8 1.519(3) . ?
C6 C9 1.524(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
N11 C12 1.455(2) . ?
N11 C19 1.350(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.499(2) . ?
C13 C14 1.398(2) . ?
C13 C18 1.388(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.374(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.378(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.376(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.394(2) . ?
C19 O20 1.220(2) . ?
C19 C21 1.499(2) . ?
C21 C22 1.385(3) . ?
C21 C26 1.383(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.382(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.367(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.363(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.392(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.396(2) . ?
C27 C32 1.398(2) . ?
C28 H28 0.9300 . ?
C28 C29 1.375(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.384(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.371(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.397(2) . ?
C32 C33 1.486(2) . ?
C33 C34 1.496(3) . ?
C33 O35 1.216(2) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?

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 N1 C5 110.85(14) . . ?
C2 N1 C6 123.50(15) . . ?
C5 N1 C6 124.81(14) . . ?
N1 C2 C3 108.06(14) . . ?
O10 C2 N1 128.13(18) . . ?
O10 C2 C3 123.79(16) . . ?
C2 C3 H3 109.0 . . ?
C2 C3 C4 102.50(12) . . ?
C4 C3 H3 109.0 . . ?
N11 C3 C2 112.31(14) . . ?
N11 C3 H3 109.0 . . ?
N11 C3 C4 114.65(13) . . ?
C3 C4 C5 99.57(12) . . ?
C18 C4 C3 109.85(12) . . ?
C18 C4 C5 109.21(12) . . ?
C27 C4 C3 115.00(13) . . ?
C27 C4 C5 113.20(13) . . ?
C27 C4 C18 109.58(13) . . ?
N1 C5 C4 103.06(12) . . ?
N1 C5 H5 109.6 . . ?
N1 C5 C34 112.06(14) . . ?
C4 C5 H5 109.6 . . ?
C34 C5 C4 112.61(13) . . ?
C34 C5 H5 109.6 . . ?
N1 C6 C7 110.13(16) . . ?
N1 C6 C8 109.64(17) . . ?
N1 C6 C9 107.39(18) . . ?
C8 C6 C7 110.6(2) . . ?
C8 C6 C9 110.5(2) . . ?
C9 C6 C7 108.53(19) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 N11 C12 116.77(14) . . ?
C19 N11 C3 125.53(14) . . ?
C19 N11 C12 117.09(14) . . ?
N11 C12 H12A 108.8 . . ?
N11 C12 H12B 108.8 . . ?
N11 C12 C13 113.80(14) . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 . . ?
C14 C13 C12 117.47(15) . . ?
C18 C13 C12 123.40(15) . . ?
C18 C13 C14 119.12(16) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.11(17) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.75(16) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.78(17) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.27(16) . . ?
C18 C17 H17 119.4 . . ?
C13 C18 C4 121.34(14) . . ?
C13 C18 C17 118.95(15) . . ?
C17 C18 C4 119.70(14) . . ?
N11 C19 C21 120.76(14) . . ?
O20 C19 N11 120.56(16) . . ?
O20 C19 C21 118.68(15) . . ?
C22 C21 C19 122.87(16) . . ?
C26 C21 C19 117.70(16) . . ?
C26 C21 C22 118.98(17) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.79(19) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.9(2) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 119.9(2) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 120.4(2) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C4 119.39(14) . . ?
C28 C27 C32 118.12(15) . . ?
C32 C27 C4 122.42(14) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.08(17) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.41(17) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.52(18) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.67(17) . . ?
C32 C31 H31 119.7 . . ?
C27 C32 C33 120.91(15) . . ?
C31 C32 C27 120.02(16) . . ?
C31 C32 C33 118.99(15) . . ?
C32 C33 C34 117.43(14) . . ?
O35 C33 C32 121.29(17) . . ?
O35 C33 C34 121.15(17) . . ?
C5 C34 H34A 108.9 . . ?
C5 C34 H34B 108.9 . . ?
C33 C34 C5 113.39(14) . . ?
C33 C34 H34A 108.9 . . ?
C33 C34 H34B 108.9 . . ?
H34A C34 H34B 107.7 . . ?

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
N1 C2 C3 C4 22.45(17) . . . . ?
N1 C2 C3 N11 146.01(14) . . . . ?
N1 C5 C34 C33 -168.26(13) . . . . ?
C2 N1 C5 C4 -26.38(18) . . . . ?
C2 N1 C5 C34 94.94(17) . . . . ?
C2 N1 C6 C7 177.42(19) . . . . ?
C2 N1 C6 C8 -60.7(3) . . . . ?
C2 N1 C6 C9 59.4(2) . . . . ?
C2 C3 C4 C5 -36.16(15) . . . . ?
C2 C3 C4 C18 78.40(15) . . . . ?
C2 C3 C4 C27 -157.45(13) . . . . ?
C2 C3 N11 C12 -62.2(2) . . . . ?
C2 C3 N11 C19 108.51(19) . . . . ?
C3 C4 C5 N1 37.97(15) . . . . ?
C3 C4 C5 C34 -82.98(15) . . . . ?
C3 C4 C18 C13 17.0(2) . . . . ?
C3 C4 C18 C17 -164.30(14) . . . . ?
C3 C4 C27 C28 -78.08(18) . . . . ?
C3 C4 C27 C32 105.05(17) . . . . ?
C3 N11 C12 C13 -33.1(3) . . . . ?
C3 N11 C19 O20 179.75(18) . . . . ?
C3 N11 C19 C21 -0.1(3) . . . . ?
C4 C3 N11 C12 54.3(2) . . . . ?
C4 C3 N11 C19 -135.02(17) . . . . ?
C4 C5 C34 C33 -52.61(19) . . . . ?
C4 C27 C28 C29 -174.91(15) . . . . ?
C4 C27 C32 C31 172.23(15) . . . . ?
C4 C27 C32 C33 -11.2(2) . . . . ?
C5 N1 C2 C3 2.48(19) . . . . ?
C5 N1 C2 O10 -179.07(19) . . . . ?
C5 N1 C6 C7 8.8(3) . . . . ?
C5 N1 C6 C8 130.7(2) . . . . ?
C5 N1 C6 C9 -109.2(2) . . . . ?
C5 C4 C18 C13 125.21(16) . . . . ?
C5 C4 C18 C17 -56.07(19) . . . . ?
C5 C4 C27 C28 168.38(14) . . . . ?
C5 C4 C27 C32 -8.5(2) . . . . ?
C6 N1 C2 C3 -167.50(15) . . . . ?
C6 N1 C2 O10 10.9(3) . . . . ?
C6 N1 C5 C4 143.44(16) . . . . ?
C6 N1 C5 C34 -95.24(19) . . . . ?
O10 C2 C3 C4 -156.08(17) . . . . ?
O10 C2 C3 N11 -32.5(2) . . . . ?
N11 C3 C4 C5 -158.14(13) . . . . ?
N11 C3 C4 C18 -43.58(18) . . . . ?
N11 C3 C4 C27 80.57(17) . . . . ?
N11 C12 C13 C14 -173.33(18) . . . . ?
N11 C12 C13 C18 5.3(3) . . . . ?
N11 C19 C21 C22 -56.7(3) . . . . ?
N11 C19 C21 C26 131.01(19) . . . . ?
C12 N11 C19 O20 -9.6(3) . . . . ?
C12 N11 C19 C21 170.59(18) . . . . ?
C12 C13 C14 C15 178.40(19) . . . . ?
C12 C13 C18 C4 1.4(3) . . . . ?
C12 C13 C18 C17 -177.31(19) . . . . ?
C13 C14 C15 C16 -0.7(3) . . . . ?
C14 C13 C18 C4 180.00(15) . . . . ?
C14 C13 C18 C17 1.3(2) . . . . ?
C14 C15 C16 C17 0.6(3) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
C16 C17 C18 C4 179.86(15) . . . . ?
C16 C17 C18 C13 -1.4(3) . . . . ?
C18 C4 C5 N1 -77.07(15) . . . . ?
C18 C4 C5 C34 161.98(13) . . . . ?
C18 C4 C27 C28 46.21(19) . . . . ?
C18 C4 C27 C32 -130.66(15) . . . . ?
C18 C13 C14 C15 -0.3(3) . . . . ?
C19 N11 C12 C13 155.42(18) . . . . ?
C19 C21 C22 C23 -173.24(17) . . . . ?
C19 C21 C26 C25 174.40(17) . . . . ?
O20 C19 C21 C22 123.4(2) . . . . ?
O20 C19 C21 C26 -48.8(3) . . . . ?
C21 C22 C23 C24 -0.3(3) . . . . ?
C22 C21 C26 C25 1.8(3) . . . . ?
C22 C23 C24 C25 0.9(3) . . . . ?
C23 C24 C25 C26 -0.1(3) . . . . ?
C24 C25 C26 C21 -1.3(3) . . . . ?
C26 C21 C22 C23 -1.1(3) . . . . ?
C27 C4 C5 N1 160.56(13) . . . . ?
C27 C4 C5 C34 39.61(18) . . . . ?
C27 C4 C18 C13 -110.27(17) . . . . ?
C27 C4 C18 C17 68.45(18) . . . . ?
C27 C28 C29 C30 1.7(3) . . . . ?
C27 C32 C33 C34 -1.9(2) . . . . ?
C27 C32 C33 O35 -177.81(17) . . . . ?
C28 C27 C32 C31 -4.7(2) . . . . ?
C28 C27 C32 C33 171.91(15) . . . . ?
C28 C29 C30 C31 -3.0(3) . . . . ?
C29 C30 C31 C32 0.3(3) . . . . ?
C30 C31 C32 C27 3.6(3) . . . . ?
C30 C31 C32 C33 -173.10(17) . . . . ?
C31 C32 C33 C34 174.76(16) . . . . ?
C31 C32 C33 O35 -1.2(3) . . . . ?
C32 C27 C28 C29 2.1(2) . . . . ?
C32 C33 C34 C5 33.8(2) . . . . ?
O35 C33 C34 C5 -150.26(18) . . . . ?

_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 1.702
_oxdiff_exptl_absorpt_empirical_full_min 0.552
