# Electronic Supplementary Material (ESI) for ChemComm.
# 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_wdh1114
_database_code_depnum_ccdc_archive 'CCDC 2163478'
loop_
_audit_author_name
_audit_author_address
'Luc Van Meervelt'
;KU Leuven
Belgium
;
_audit_update_record             
;
2022-03-30 deposited with the CCDC.	2022-06-16 downloaded from the CCDC.
;
_audit_creation_date             2021-12-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/4
loop_
_audit_author_email
luc.vanmeervelt@kuleuven.be
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H44 N4 O2'
_chemical_formula_sum            'C34 H44 N4 O2'
_chemical_formula_weight         540.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C34 H44 N4 O2'
_chemical_oxdiff_usercomment     WDH-MVH-CBCH
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                   5.8021(2)
_cell_length_b                   9.3374(5)
_cell_length_c                   14.8870(7)
_cell_angle_alpha                94.653(4)
_cell_angle_beta                 93.966(4)
_cell_angle_gamma                105.856(4)
_cell_volume                     769.77(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3716
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.4540
_cell_measurement_theta_min      3.3770
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74624
_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            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             292
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15763
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.539
_diffrn_ambient_temperature      294(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9631
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_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    -42.00  55.00   1.00   30.00    --  -17.00  38.00  30.00   97
  2  ω    -20.00  25.00   1.00   30.00    --  -17.00 -99.00 150.00   45
  3  ω    -89.00   9.00   1.00   30.00    --  -17.00 -38.00-150.00   98
  4  ω    -20.00  25.00   1.00   30.00    --  -17.00 -99.00 -30.00   45
  5  ω    -38.00  52.00   1.00   30.00    --  -17.00  57.00 150.00   90
  6  ω    -87.00  13.00   1.00   30.00    --  -17.00 -77.00  90.00  100
  7  ω    -86.00   4.00   1.00   30.00    --  -17.00 -57.00   0.00   90
  8  ω    -89.00   9.00   1.00   30.00    --  -17.00 -38.00  90.00   98
  9  ω    -70.00   4.00   1.00   30.00    --  -17.00 118.00-154.00   74
 10  ω     -4.00  72.00   1.00   30.00    --   18.87-118.00 119.00   76
 11  ω     35.00  95.00   1.00   30.00    --   18.87 178.00   0.00   60
 12  ω     -3.00  88.00   1.00   30.00    --   18.87  57.00  30.00   91
 13  ω    -20.00  61.00   1.00   30.00    --   18.87 -99.00-120.00   81
;
_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      -0.0164714000
_diffrn_orient_matrix_UB_12      0.0160208000
_diffrn_orient_matrix_UB_13      -0.0453761000
_diffrn_orient_matrix_UB_21      0.0405250000
_diffrn_orient_matrix_UB_22      0.0777664000
_diffrn_orient_matrix_UB_23      0.0144279000
_diffrn_orient_matrix_UB_31      0.1199368000
_diffrn_orient_matrix_UB_32      -0.0003751000
_diffrn_orient_matrix_UB_33      -0.0062377000
_diffrn_oxdiff_ac4_digest_frames 
;
01756e854d19d9ed70e8af146addf3dc1d000270ccc
;
_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                1925
_reflns_number_total             3143
_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.
 
 _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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.170
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3143
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0642
_refine_ls_restrained_S_all      1.078
_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)+(0.0794P)²+0.1853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1721
_refine_ls_wR_factor_ref         0.1977
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C11-C12A = C11-C12B
 1.5 with sigma of 0.01
3. Rigid bond restraints
 C11, C12A, C12B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C11 \\sim C12A \\sim C12B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
5. Others
 Sof(H11C)=Sof(H11D)=Sof(C12B)=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(1)
 Sof(H11A)=Sof(H11B)=Sof(C12A)=Sof(H12A)=Sof(H12B)=Sof(H12C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,
 H10B), C11(H11A,H11B), C11(H11C,H11D)
6.b Me refined with riding coordinates:
 C12A(H12A,H12B,H12C), C12B(H12D,H12E,H12F)
6.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
;
_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
N1 N 0.7817(3) 0.3828(2) 0.38647(13) 0.0575(5) Uani 1 1 d . . . . .
C2 C 0.7536(4) 0.2199(3) 0.37773(19) 0.0687(7) Uani 1 1 d . . . . .
H2A H 0.790626 0.190310 0.317680 0.082 Uiso 1 1 calc R U . . .
H2B H 0.870215 0.199627 0.421119 0.082 Uiso 1 1 calc R U . . .
N3 N 0.5197(4) 0.1300(2) 0.39169(14) 0.0614(5) Uani 1 1 d . . . . .
C4 C 0.4534(5) 0.1777(2) 0.48012(16) 0.0636(7) Uani 1 1 d . . . . .
H4A H 0.556747 0.155489 0.527855 0.076 Uiso 1 1 calc R U . . .
H4B H 0.288443 0.123175 0.486913 0.076 Uiso 1 1 calc R U . . .
C5 C 0.4786(4) 0.3432(2) 0.48831(14) 0.0505(5) Uani 1 1 d . . . . .
C6 C 0.6422(4) 0.4364(2) 0.44109(14) 0.0495(5) Uani 1 1 d . . . . .
C7 C 1.0012(4) 0.4688(3) 0.35071(17) 0.0677(7) Uani 1 1 d . . . . .
H7A H 1.122125 0.415135 0.356207 0.081 Uiso 1 1 calc R U . . .
H7B H 1.062789 0.564286 0.387435 0.081 Uiso 1 1 calc R U . . .
C8 C 0.9642(4) 0.4970(3) 0.25337(17) 0.0715(7) Uani 1 1 d . . . . .
H8A H 0.840115 0.548175 0.246910 0.086 Uiso 1 1 calc R U . . .
H8B H 0.909797 0.402114 0.215750 0.086 Uiso 1 1 calc R U . . .
C9 C 1.1945(5) 0.5911(4) 0.2215(2) 0.0901(9) Uani 1 1 d . . . . .
H9A H 1.250020 0.684853 0.260230 0.108 Uiso 1 1 calc R U . . .
H9B H 1.317256 0.538916 0.227452 0.108 Uiso 1 1 calc R U . . .
C10 C 1.1643(7) 0.6245(5) 0.1243(2) 0.1206(14) Uani 1 1 d . . . . .
H10A H 1.130697 0.531383 0.085304 0.145 Uiso 1 1 calc R U . . .
H10B H 1.025079 0.662405 0.116669 0.145 Uiso 1 1 calc R U . . .
C11 C 1.3712(8) 0.7323(6) 0.0938(3) 0.1554(19) Uani 1 1 d D U . . .
H11A H 1.407387 0.824565 0.133739 0.186 Uiso 0.798(11) 1 calc R U P A 1
H11B H 1.509449 0.693178 0.099968 0.186 Uiso 0.798(11) 1 calc R U P A 1
H11C H 1.481165 0.789801 0.144244 0.186 Uiso 0.202(11) 1 calc R U P A 2
H11D H 1.321668 0.799783 0.055394 0.186 Uiso 0.202(11) 1 calc R U P A 2
C12A C 1.3400(12) 0.7674(9) 0.0006(3) 0.184(5) Uani 0.798(11) 1 d D U P A 1
H12A H 1.483827 0.838465 -0.013179 0.276 Uiso 0.798(11) 1 calc R U P A 1
H12B H 1.309081 0.677619 -0.039988 0.276 Uiso 0.798(11) 1 calc R U P A 1
H12C H 1.206790 0.809301 -0.006141 0.276 Uiso 0.798(11) 1 calc R U P A 1
C12B C 1.478(5) 0.626(4) 0.042(3) 0.253(18) Uani 0.202(11) 1 d D U P A 2
H12D H 1.619694 0.681289 0.016594 0.379 Uiso 0.202(11) 1 calc R U P A 2
H12E H 1.520523 0.559037 0.081282 0.379 Uiso 0.202(11) 1 calc R U P A 2
H12F H 1.362778 0.568910 -0.006593 0.379 Uiso 0.202(11) 1 calc R U P A 2
C13 C 0.3360(4) 0.0982(2) 0.31910(16) 0.0586(6) Uani 1 1 d . . . . .
C14 C 0.1264(5) -0.0157(3) 0.32500(18) 0.0672(7) Uani 1 1 d . . . . .
H14 H 0.109866 -0.066467 0.376449 0.081 Uiso 1 1 calc R U . . .
C15 C -0.0550(5) -0.0540(3) 0.2565(2) 0.0777(8) Uani 1 1 d . . . . .
H15 H -0.194102 -0.129707 0.262014 0.093 Uiso 1 1 calc R U . . .
C16 C -0.0341(6) 0.0184(4) 0.1795(2) 0.0897(9) Uani 1 1 d . . . . .
H16 H -0.157491 -0.008313 0.132688 0.108 Uiso 1 1 calc R U . . .
C17 C 0.1728(6) 0.1313(4) 0.1725(2) 0.0922(10) Uani 1 1 d . . . . .
H17 H 0.188739 0.180728 0.120480 0.111 Uiso 1 1 calc R U . . .
C18 C 0.3552(5) 0.1713(3) 0.24149(18) 0.0751(8) Uani 1 1 d . . . . .
H18 H 0.492912 0.248151 0.236036 0.090 Uiso 1 1 calc R U . . .
C19 C 0.3408(4) 0.3986(2) 0.55024(15) 0.0537(6) Uani 1 1 d . . . . .
O20 O 0.2128(4) 0.3142(2) 0.59805(13) 0.0861(6) 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 1.478(3) . ?
N1 C6 1.346(3) . ?
N1 C7 1.468(3) . ?
C12Aa H12A 0.9600 . ?
C12Aa H12B 0.9600 . ?
C12Aa H12C 0.9600 . ?
C12Bb H12D 0.9600 . ?
C12Bb H12E 0.9600 . ?
C12Bb H12F 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 N3 1.426(3) . ?
N3 C4 1.466(3) . ?
N3 C13 1.417(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.506(3) . ?
C5 C6 1.376(3) . ?
C5 C19 1.417(3) . ?
C6 C19 1.511(3) 2_666 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.505(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.516(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.513(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.466(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C11 H11D 0.9700 . ?
C11 C12A 1.461(6) . ?
C11 C12B 1.503(10) . ?
C13 C14 1.393(3) . ?
C13 C18 1.385(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.365(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.373(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.374(4) . ?
C18 H18 0.9300 . ?
C19 C6 1.511(3) 2_666 ?
C19 O20 1.234(3) . ?

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
H12Aa C12Aa H12B 109.5 . . ?
H12Aa C12Aa H12C 109.5 . . ?
C6 N1 C2 118.24(19) . . ?
H12Ba C12Aa H12C 109.5 . . ?
H12Db C12Bb H12E 109.5 . . ?
H12Eb C12Bb H12F 109.5 . . ?
C6 N1 C7 127.0(2) . . ?
C7 N1 C2 112.97(19) . . ?
N1 C2 H2A 108.6 . . ?
N1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
N3 C2 N1 114.57(19) . . ?
N3 C2 H2A 108.6 . . ?
N3 C2 H2B 108.6 . . ?
H12Db C12Bb H12F 109.5 . . ?
C12Aa C11 C10 115.4(4) . . ?
C12Aa C11 H11A 108.4 . . ?
C12Aa C11 H11B 108.4 . . ?
H11Aa C11 H11B 107.5 . . ?
C12Bb C11 H11C 111.9 . . ?
H11Cb C11 H11D 109.6 . . ?
C12Bb C11 H11D 111.9 . . ?
C2 N3 C4 109.9(2) . . ?
C13 N3 C2 118.4(2) . . ?
C13 N3 C4 115.90(19) . . ?
N3 C4 H4A 109.6 . . ?
N3 C4 H4B 109.6 . . ?
N3 C4 C5 110.08(18) . . ?
H4A C4 H4B 108.2 . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 C19 122.1(2) . . ?
C19 C5 C4 117.61(19) . . ?
N1 C6 C5 121.3(2) . . ?
N1 C6 C19 120.1(2) . 2_666 ?
C5 C6 C19 118.6(2) . 2_666 ?
N1 C7 H7A 108.8 . . ?
N1 C7 H7B 108.8 . . ?
N1 C7 C8 113.8(2) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C7 C8 C9 111.3(2) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C8 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 C8 113.1(3) . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
C9 C10 H10A 108.4 . . ?
C9 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
C11 C10 C9 115.4(3) . . ?
C11 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
C10 C11 H11A 108.4 . . ?
C10 C11 H11B 108.4 . . ?
C10 C11 H11C 111.9 . . ?
C10 C11 H11D 111.9 . . ?
C10 C11 C12B 99.5(16) . . ?
C14 C13 N3 118.2(2) . . ?
C18 C13 N3 123.7(2) . . ?
C18 C13 C14 118.0(2) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.1(2) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119.1(3) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C5 C19 C6 119.07(19) . 2_666 ?
O20 C19 C5 120.6(2) . . ?
O20 C19 C6 120.3(2) . 2_666 ?
C11 C12Aa H12A 109.5 . . ?
C11 C12Aa H12B 109.5 . . ?
C11 C12Aa H12C 109.5 . . ?
C11 C12Bb H12D 109.5 . . ?
C11 C12Bb H12E 109.5 . . ?
C11 C12Bb H12F 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
N1 C2 N3 C4 -55.4(3) . . . . ?
N1 C2 N3 C13 81.0(3) . . . . ?
N1 C7 C8 C9 177.8(2) . . . . ?
C2 N1 C6 C5 0.5(3) . . . . ?
C2 N1 C6 C19 -178.05(18) . . . 2_666 ?
C2 N1 C7 C8 93.0(3) . . . . ?
C2 N3 C4 C5 53.7(2) . . . . ?
C2 N3 C13 C14 165.5(2) . . . . ?
C2 N3 C13 C18 -12.8(3) . . . . ?
N3 C4 C5 C6 -27.9(3) . . . . ?
N3 C4 C5 C19 156.3(2) . . . . ?
N3 C13 C14 C15 -178.6(2) . . . . ?
N3 C13 C18 C17 177.9(3) . . . . ?
C4 N3 C13 C14 -60.7(3) . . . . ?
C4 N3 C13 C18 121.0(3) . . . . ?
C4 C5 C6 N1 0.4(3) . . . . ?
C4 C5 C6 C19 178.94(19) . . . 2_666 ?
C4 C5 C19 C6 -178.81(18) . . . 2_666 ?
C4 C5 C19 O20 2.8(3) . . . . ?
C6 N1 C2 N3 27.9(3) . . . . ?
C6 N1 C7 C8 -102.5(3) . . . . ?
C6 C5 C19 C6 5.4(3) . . . 2_666 ?
C6 C5 C19 O20 -173.0(2) . . . . ?
C7 N1 C2 N3 -166.1(2) . . . . ?
C7 N1 C6 C5 -163.3(2) . . . . ?
C7 N1 C6 C19 18.2(3) . . . 2_666 ?
C7 C8 C9 C10 -179.0(3) . . . . ?
C8 C9 C10 C11 171.7(4) . . . . ?
C9 C10 C11 C12Aa -178.6(6) . . . . ?
C9 C10 C11 C12Bb 101(2) . . . . ?
C13 N3 C4 C5 -83.8(2) . . . . ?
C13 C14 C15 C16 0.6(4) . . . . ?
C14 C13 C18 C17 -0.4(4) . . . . ?
C14 C15 C16 C17 -0.4(5) . . . . ?
C15 C16 C17 C18 -0.2(5) . . . . ?
C16 C17 C18 C13 0.6(5) . . . . ?
C18 C13 C14 C15 -0.2(4) . . . . ?
C19 C5 C6 N1 176.08(19) . . . . ?
C19 C5 C6 C19 -5.4(3) . . . 2_666 ?

_olex2_submission_original_sample_id WDH-MVH-CBCH
_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 1.451
_oxdiff_exptl_absorpt_empirical_full_min 0.673
