# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_r20190420e
_database_code_depnum_ccdc_archive 'CCDC 1986106'
loop_
_audit_author_name
_audit_author_address
'Dandan Zhou'
;Tianjin University
China
;
_audit_update_record             
;
2020-02-25 deposited with the CCDC.	2020-05-14 downloaded from the CCDC.
;
_audit_creation_date             2019-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            tc-tc
_chemical_name_systematic        tcaz-tcaz
_chemical_formula_moiety         'C40 H48 N2'
_chemical_formula_sum            'C40 H48 N2'
_chemical_formula_weight         556.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         C40H48N2
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   21.0420(9)
_cell_length_b                   15.9328(7)
_cell_length_c                   10.1429(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3400.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11231
_cell_measurement_temperature    128.15
_cell_measurement_theta_max      32.3450
_cell_measurement_theta_min      2.5440
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.088
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            28676
_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         26.369
_diffrn_reflns_theta_min         2.557
_diffrn_ambient_temperature      128.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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   -115.00  65.00   1.00    1.00    --  -25.00  45.00   0.00  180
  2  ω   -115.00  35.00   1.00    1.00    --  -25.00  45.00  90.00  150
  3  ω   -115.00   5.00   1.00    1.00    --  -25.00  45.00 180.00  120
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn 70'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0192764000
_diffrn_orient_matrix_UB_12      0.0345965000
_diffrn_orient_matrix_UB_13      0.0184878000
_diffrn_orient_matrix_UB_21      -0.0275653000
_diffrn_orient_matrix_UB_22      -0.0251678000
_diffrn_orient_matrix_UB_23      -0.0074056000
_diffrn_orient_matrix_UB_31      0.0022739000
_diffrn_orient_matrix_UB_32      -0.0123031000
_diffrn_orient_matrix_UB_33      0.0670332000
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2772
_reflns_number_total             3486
_reflns_odcompleteness_completeness 99.92
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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 (Sheldrick, 2015)'
_refine_diff_density_max         0.219
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.0078(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3486
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.050
_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)+(0.0588P)²+1.3400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1343
_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. Restrained distances
 C13-C14 = C13-C15 = C13-C16 = C13-C14A = C13-C15A = C13-C16A
 1.54 with sigma of 0.01
 C14-C15 \\sim C14-C16 \\sim C15-C16 \\sim C14A-C15A \\sim C14A-C16A \\sim
C15A-C16A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C14A)
\\sim Ueq, Uanis(C15A) \\sim Ueq, Uanis(C16A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
4. Others
 Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C15A)=Sof(H15D)=Sof(H15E)=
 Sof(H15F)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(1)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C9(H9), C11(H11), C12(H12)
5.b Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C14A(H14D,H14E,H14F),
 C15A(H15D,H15E,H15F), C16A(H16D,H16E,H16F)
;
_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 0.72700(6) 0.28050(8) 0.70091(13) 0.0271(3) Uani 1 1 d . . . . .
C1 C 0.72978(7) 0.35469(9) 0.77298(15) 0.0247(3) Uani 1 1 d . . . . .
C2 C 0.67387(7) 0.40015(9) 0.74764(15) 0.0244(3) Uani 1 1 d . . . . .
C3 C 0.66347(7) 0.47488(9) 0.81559(16) 0.0287(4) Uani 1 1 d . . . . .
H3 H 0.625521 0.505736 0.800566 0.034 Uiso 1 1 calc R . . . .
C4 C 0.70812(8) 0.50481(10) 0.90529(16) 0.0306(4) Uani 1 1 d . . . . .
C5 C 0.76435(7) 0.45857(9) 0.92271(16) 0.0301(4) Uani 1 1 d . . . . .
H5 H 0.795627 0.479522 0.981697 0.036 Uiso 1 1 calc R . . . .
C6 C 0.77618(7) 0.38373(9) 0.85760(16) 0.0280(4) Uani 1 1 d . . . . .
H6 H 0.814647 0.353658 0.870675 0.034 Uiso 1 1 calc R . . . .
C7 C 0.67099(7) 0.27765(9) 0.62783(15) 0.0244(3) Uani 1 1 d . . . . .
C8 C 0.63730(7) 0.35204(9) 0.65263(15) 0.0240(3) Uani 1 1 d . . . . .
C9 C 0.58116(7) 0.36710(9) 0.58342(15) 0.0267(4) Uani 1 1 d . . . . .
H9 H 0.558225 0.417604 0.598128 0.032 Uiso 1 1 calc R . . . .
C10 C 0.55854(7) 0.30865(10) 0.49299(15) 0.0269(4) Uani 1 1 d . . . . .
C11 C 0.59270(7) 0.23366(10) 0.47645(16) 0.0282(4) Uani 1 1 d . . . . .
H11 H 0.576547 0.192625 0.417331 0.034 Uiso 1 1 calc R . . . .
C12 C 0.64883(7) 0.21688(9) 0.54241(16) 0.0278(4) Uani 1 1 d . . . . .
H12 H 0.671166 0.165719 0.529466 0.033 Uiso 1 1 calc R . . . .
C13 C 0.69446(9) 0.58344(11) 0.98810(19) 0.0421(5) Uani 1 1 d D . . . .
C17 C 0.49993(7) 0.32865(10) 0.40740(17) 0.0327(4) Uani 1 1 d . . . . .
C18 C 0.44771(8) 0.36987(14) 0.4890(2) 0.0484(5) Uani 1 1 d . . . . .
H18A H 0.434910 0.331979 0.560287 0.073 Uiso 1 1 calc GR . . . .
H18B H 0.411003 0.381668 0.432451 0.073 Uiso 1 1 calc GR . . . .
H18C H 0.463636 0.422474 0.526592 0.073 Uiso 1 1 calc GR . . . .
C19 C 0.47251(10) 0.25032(14) 0.3432(2) 0.0594(6) Uani 1 1 d . . . . .
H19A H 0.503612 0.226840 0.281484 0.089 Uiso 1 1 calc GR . . . .
H19B H 0.433568 0.264950 0.295482 0.089 Uiso 1 1 calc GR . . . .
H19C H 0.462692 0.208694 0.411390 0.089 Uiso 1 1 calc GR . . . .
C20 C 0.52082(10) 0.38982(15) 0.2985(2) 0.0571(6) Uani 1 1 d . . . . .
H20A H 0.538702 0.440519 0.338699 0.086 Uiso 1 1 calc GR . . . .
H20B H 0.484015 0.404996 0.244311 0.086 Uiso 1 1 calc GR . . . .
H20C H 0.553075 0.362930 0.243042 0.086 Uiso 1 1 calc GR . . . .
C14 C 0.6418(5) 0.5568(7) 1.0874(11) 0.066(2) Uani 0.54(3) 1 d D U P A 1
H14A H 0.603285 0.541176 1.038967 0.099 Uiso 0.54(3) 1 calc GR . P A 1
H14B H 0.632326 0.603775 1.146647 0.099 Uiso 0.54(3) 1 calc GR . P A 1
H14C H 0.656625 0.508714 1.139210 0.099 Uiso 0.54(3) 1 calc GR . P A 1
C15 C 0.6685(6) 0.6527(7) 0.9006(12) 0.055(3) Uani 0.54(3) 1 d D U P A 1
H15A H 0.701602 0.671041 0.839085 0.082 Uiso 0.54(3) 1 calc GR . P A 1
H15B H 0.655163 0.700199 0.955339 0.082 Uiso 0.54(3) 1 calc GR . P A 1
H15C H 0.631928 0.631474 0.850857 0.082 Uiso 0.54(3) 1 calc GR . P A 1
C16 C 0.7499(5) 0.6178(7) 1.0681(12) 0.069(2) Uani 0.54(3) 1 d D U P A 1
H16A H 0.763660 0.575589 1.132288 0.104 Uiso 0.54(3) 1 calc GR . P A 1
H16B H 0.736436 0.668706 1.114703 0.104 Uiso 0.54(3) 1 calc GR . P A 1
H16C H 0.785236 0.631320 1.008892 0.104 Uiso 0.54(3) 1 calc GR . P A 1
C14A C 0.6614(9) 0.5617(10) 1.1150(11) 0.080(4) Uani 0.46(3) 1 d D U P A 2
H14D H 0.619788 0.536907 1.095481 0.120 Uiso 0.46(3) 1 calc GR . P A 2
H14E H 0.655555 0.612706 1.167669 0.120 Uiso 0.46(3) 1 calc GR . P A 2
H14F H 0.687147 0.521361 1.164548 0.120 Uiso 0.46(3) 1 calc GR . P A 2
C15A C 0.6562(7) 0.6494(9) 0.9116(14) 0.049(3) Uani 0.46(3) 1 d D U P A 2
H15D H 0.673809 0.655399 0.822663 0.073 Uiso 0.46(3) 1 calc GR . P A 2
H15E H 0.658524 0.703373 0.957606 0.073 Uiso 0.46(3) 1 calc GR . P A 2
H15F H 0.611698 0.631481 0.905607 0.073 Uiso 0.46(3) 1 calc GR . P A 2
C16A C 0.7600(4) 0.6234(8) 1.019(2) 0.089(4) Uani 0.46(3) 1 d D U P A 2
H16D H 0.785428 0.584114 1.071182 0.133 Uiso 0.46(3) 1 calc GR . P A 2
H16E H 0.753775 0.675431 1.068686 0.133 Uiso 0.46(3) 1 calc GR . P A 2
H16F H 0.782081 0.635835 0.936107 0.133 Uiso 0.46(3) 1 calc GR . P A 2


_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 N1 1.372(2) 2_655 ?
N1 C1 1.3911(19) . ?
N1 C7 1.3931(19) . ?
C1 C2 1.405(2) . ?
C1 C6 1.380(2) . ?
C2 C3 1.393(2) . ?
C2 C8 1.452(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.392(2) . ?
C4 C5 1.405(2) . ?
C4 C13 1.535(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.404(2) . ?
C7 C12 1.380(2) . ?
C8 C9 1.395(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.391(2) . ?
C10 C11 1.405(2) . ?
C10 C17 1.542(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.557(6) . ?
C13 C15 1.518(6) . ?
C13 C16 1.523(6) . ?
C13 C14A 1.504(7) . ?
C13 C15A 1.535(7) . ?
C13 C16A 1.550(6) . ?
C17 C18 1.524(2) . ?
C17 C19 1.521(2) . ?
C17 C20 1.537(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?

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
N1 N1 C1 124.92(13) 2_655 . ?
N1 N1 C7 125.02(13) 2_655 . ?
C1 N1 C7 110.05(11) . . ?
N1 C1 C2 107.86(13) . . ?
C6 C1 N1 129.91(14) . . ?
C6 C1 C2 122.23(14) . . ?
C1 C2 C8 107.04(13) . . ?
C3 C2 C1 118.78(14) . . ?
C3 C2 C8 134.13(14) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.67(14) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 118.10(14) . . ?
C3 C4 C13 120.71(14) . . ?
C5 C4 C13 121.11(14) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 C4 122.85(15) . . ?
C6 C5 H5 118.6 . . ?
C1 C6 C5 117.26(14) . . ?
C1 C6 H6 121.4 . . ?
C5 C6 H6 121.4 . . ?
N1 C7 C8 107.72(13) . . ?
C12 C7 N1 129.99(13) . . ?
C12 C7 C8 122.29(14) . . ?
C7 C8 C2 107.28(13) . . ?
C9 C8 C2 133.79(14) . . ?
C9 C8 C7 118.86(14) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.42(14) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C11 118.25(14) . . ?
C9 C10 C17 120.44(13) . . ?
C11 C10 C17 121.20(14) . . ?
C10 C11 H11 118.5 . . ?
C12 C11 C10 122.93(15) . . ?
C12 C11 H11 118.5 . . ?
C7 C12 C11 117.15(14) . . ?
C7 C12 H12 121.4 . . ?
C11 C12 H12 121.4 . . ?
C4 C13 C14 105.4(4) . . ?
C4 C13 C16A 106.2(6) . . ?
C15 C13 C4 109.9(6) . . ?
C15 C13 C14 108.7(5) . . ?
C15 C13 C16 109.0(5) . . ?
C16 C13 C4 116.2(5) . . ?
C16 C13 C14 107.4(4) . . ?
C14A C13 C4 111.5(6) . . ?
C14A C13 C15A 110.3(6) . . ?
C14A C13 C16A 109.5(5) . . ?
C15A C13 C4 112.3(7) . . ?
C15A C13 C16A 106.7(5) . . ?
C18 C17 C10 111.11(14) . . ?
C18 C17 C20 108.85(15) . . ?
C19 C17 C10 112.01(14) . . ?
C19 C17 C18 108.20(15) . . ?
C19 C17 C20 108.73(17) . . ?
C20 C17 C10 107.87(14) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C14A H14D 109.5 . . ?
C13 C14A H14E 109.5 . . ?
C13 C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13 C15A H15D 109.5 . . ?
C13 C15A H15E 109.5 . . ?
C13 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13 C16A H16D 109.5 . . ?
C13 C16A H16E 109.5 . . ?
C13 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 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 N1 C1 C2 -179.60(12) 2_655 . . . ?
N1 N1 C1 C6 -0.3(2) 2_655 . . . ?
N1 N1 C7 C8 -178.89(12) 2_655 . . . ?
N1 N1 C7 C12 0.0(2) 2_655 . . . ?
N1 C1 C2 C3 175.86(13) . . . . ?
N1 C1 C2 C8 -2.05(16) . . . . ?
N1 C1 C6 C5 -176.15(15) . . . . ?
N1 C7 C8 C2 -1.78(16) . . . . ?
N1 C7 C8 C9 175.56(13) . . . . ?
N1 C7 C12 C11 -175.93(15) . . . . ?
C1 N1 C7 C8 0.53(17) . . . . ?
C1 N1 C7 C12 179.42(15) . . . . ?
C1 C2 C3 C4 1.1(2) . . . . ?
C1 C2 C8 C7 2.37(16) . . . . ?
C1 C2 C8 C9 -174.40(16) . . . . ?
C2 C1 C6 C5 3.0(2) . . . . ?
C2 C3 C4 C5 1.5(2) . . . . ?
C2 C3 C4 C13 -175.22(15) . . . . ?
C2 C8 C9 C10 177.50(15) . . . . ?
C3 C2 C8 C7 -175.08(16) . . . . ?
C3 C2 C8 C9 8.2(3) . . . . ?
C3 C4 C5 C6 -1.9(2) . . . . ?
C3 C4 C13 C14 69.8(6) . . . . ?
C3 C4 C13 C15 -47.1(6) . . . . ?
C3 C4 C13 C16 -171.5(6) . . . . ?
C3 C4 C13 C14A 88.6(9) . . . . ?
C3 C4 C13 C15A -35.8(7) . . . . ?
C3 C4 C13 C16A -152.2(9) . . . . ?
C4 C5 C6 C1 -0.3(2) . . . . ?
C5 C4 C13 C14 -106.8(6) . . . . ?
C5 C4 C13 C15 136.3(6) . . . . ?
C5 C4 C13 C16 11.9(6) . . . . ?
C5 C4 C13 C14A -88.0(9) . . . . ?
C5 C4 C13 C15A 147.6(7) . . . . ?
C5 C4 C13 C16A 31.3(9) . . . . ?
C6 C1 C2 C3 -3.5(2) . . . . ?
C6 C1 C2 C8 178.63(14) . . . . ?
C7 N1 C1 C2 0.99(16) . . . . ?
C7 N1 C1 C6 -179.76(15) . . . . ?
C7 C8 C9 C10 1.0(2) . . . . ?
C8 C2 C3 C4 178.32(16) . . . . ?
C8 C7 C12 C11 2.8(2) . . . . ?
C8 C9 C10 C11 1.8(2) . . . . ?
C8 C9 C10 C17 -174.44(14) . . . . ?
C9 C10 C11 C12 -2.4(2) . . . . ?
C9 C10 C17 C18 -43.6(2) . . . . ?
C9 C10 C17 C19 -164.77(16) . . . . ?
C9 C10 C17 C20 75.60(19) . . . . ?
C10 C11 C12 C7 0.1(2) . . . . ?
C11 C10 C17 C18 140.29(16) . . . . ?
C11 C10 C17 C19 19.1(2) . . . . ?
C11 C10 C17 C20 -100.48(18) . . . . ?
C12 C7 C8 C2 179.23(14) . . . . ?
C12 C7 C8 C9 -3.4(2) . . . . ?
C13 C4 C5 C6 174.74(16) . . . . ?
C17 C10 C11 C12 173.77(15) . . . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.267
_oxdiff_exptl_absorpt_empirical_full_min 0.846
