# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2168988'
loop_
_audit_author_name
_audit_author_address
'Xuefeng Cong'
;RIKEN
China
;
_audit_update_record             
;
2022-04-27 deposited with the CCDC.	2022-05-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H40 N2'
_chemical_formula_weight         548.74

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4940(3)
_cell_length_b                   11.0423(3)
_cell_length_c                   15.0933(5)
_cell_angle_alpha                70.0360(10)
_cell_angle_beta                 85.2930(10)
_cell_angle_gamma                71.4060(10)
_cell_volume                     1557.37(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    256
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      25.04

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_F_000             588
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.500
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7224
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26909
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.436
_diffrn_reflns_theta_max         25.057
_diffrn_reflns_theta_full        25.057
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5512
_reflns_number_gt                4944
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0453P)²+0.6288P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5512
_refine_ls_number_parameters     383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.0975
_refine_ls_wR_factor_gt          0.0942
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.76573(10) 0.25848(10) 0.39956(7) 0.0241(2) Uani 1 1 d . . . . .
N2 N 0.72241(10) 0.68714(11) 0.05159(7) 0.0259(2) Uani 1 1 d . . . . .
C1 C 0.73115(12) 0.58346(12) 0.14103(8) 0.0213(3) Uani 1 1 d . . . . .
C2 C 0.84044(12) 0.53691(12) 0.20360(8) 0.0217(3) Uani 1 1 d . . . . .
H2 H 0.910071 0.577656 0.186457 0.026 Uiso 1 1 calc R U . . .
C3 C 0.85254(11) 0.43338(12) 0.29019(8) 0.0207(3) Uani 1 1 d . . . . .
C4 C 0.75204(11) 0.37008(12) 0.31340(8) 0.0206(3) Uani 1 1 d . . . . .
C5 C 0.64175(11) 0.41791(12) 0.25155(8) 0.0217(3) Uani 1 1 d . . . . .
H5 H 0.572874 0.376099 0.268275 0.026 Uiso 1 1 calc R U . . .
C6 C 0.62758(11) 0.52405(12) 0.16639(8) 0.0212(3) Uani 1 1 d . . . . .
C7 C 0.50838(12) 0.56609(13) 0.10081(9) 0.0233(3) Uani 1 1 d . . . . .
H7A H 0.497842 0.483046 0.095144 0.028 Uiso 1 1 calc R U . . .
H7B H 0.529921 0.620205 0.037585 0.028 Uiso 1 1 calc R U . . .
C8 C 0.37302(11) 0.64765(12) 0.12753(8) 0.0206(3) Uani 1 1 d . . . . .
C9 C 0.34812(12) 0.65224(12) 0.21512(8) 0.0230(3) Uani 1 1 d . . . . .
H9 H 0.423998 0.611952 0.257381 0.028 Uiso 1 1 calc R U . . .
C10 C 0.21977(12) 0.71091(12) 0.25527(8) 0.0220(3) Uani 1 1 d . . . . .
C11 C 0.09408(12) 0.72046(13) 0.22358(9) 0.0256(3) Uani 1 1 d . . . . .
H11 H 0.088427 0.694854 0.170354 0.031 Uiso 1 1 calc R U . . .
C12 C -0.02223(13) 0.76677(13) 0.26885(9) 0.0287(3) Uani 1 1 d . . . . .
H12 H -0.106585 0.772104 0.246552 0.034 Uiso 1 1 calc R U . . .
C13 C -0.01657(14) 0.80538(13) 0.34635(10) 0.0310(3) Uani 1 1 d . . . . .
H13 H -0.096548 0.837612 0.376945 0.037 Uiso 1 1 calc R U . . .
C14 C 0.10654(14) 0.79649(14) 0.37856(10) 0.0326(3) Uani 1 1 d . . . . .
H14 H 0.111304 0.823149 0.431438 0.039 Uiso 1 1 calc R U . . .
C15 C 0.22343(13) 0.74878(13) 0.33410(9) 0.0275(3) Uani 1 1 d . . . . .
H15 H 0.307574 0.741761 0.357769 0.033 Uiso 1 1 calc R U . . .
C16 C 0.27420(11) 0.72208(12) 0.04630(8) 0.0213(3) Uani 1 1 d . . . . .
C17 C 0.23918(12) 0.65558(13) -0.00703(9) 0.0256(3) Uani 1 1 d . . . . .
H17 H 0.273718 0.559626 0.010933 0.031 Uiso 1 1 calc R U . . .
C18 C 0.15419(13) 0.72850(15) -0.08620(9) 0.0317(3) Uani 1 1 d . . . . .
H18 H 0.130860 0.682098 -0.121879 0.038 Uiso 1 1 calc R U . . .
C19 C 0.10340(13) 0.86822(15) -0.11333(9) 0.0347(3) Uani 1 1 d . . . . .
H19 H 0.045914 0.917989 -0.167760 0.042 Uiso 1 1 calc R U . . .
C20 C 0.13696(14) 0.93484(14) -0.06062(10) 0.0348(3) Uani 1 1 d . . . . .
H20 H 0.101668 1.030757 -0.078691 0.042 Uiso 1 1 calc R U . . .
C21 C 0.22170(13) 0.86286(13) 0.01840(9) 0.0288(3) Uani 1 1 d . . . . .
H21 H 0.244208 0.909943 0.053900 0.035 Uiso 1 1 calc R U . . .
C22 C 0.96336(12) 0.40311(13) 0.35973(9) 0.0229(3) Uani 1 1 d . . . . .
H22A H 0.937603 0.352604 0.422730 0.027 Uiso 1 1 calc R U . . .
H22B H 0.965567 0.490733 0.362463 0.027 Uiso 1 1 calc R U . . .
C23 C 1.10597(11) 0.32390(12) 0.34356(8) 0.0215(3) Uani 1 1 d . . . . .
C24 C 1.13645(12) 0.27484(13) 0.27229(9) 0.0250(3) Uani 1 1 d . . . . .
H24 H 1.063521 0.291504 0.231840 0.030 Uiso 1 1 calc R U . . .
C25 C 1.27065(12) 0.19748(13) 0.24895(8) 0.0246(3) Uani 1 1 d . . . . .
C26 C 1.37862(13) 0.24889(14) 0.23160(10) 0.0315(3) Uani 1 1 d . . . . .
H26 H 1.367456 0.335386 0.236120 0.038 Uiso 1 1 calc R U . . .
C27 C 1.50259(14) 0.17538(16) 0.20773(10) 0.0360(3) Uani 1 1 d . . . . .
H27 H 1.575118 0.212256 0.195497 0.043 Uiso 1 1 calc R U . . .
C28 C 1.52088(14) 0.04880(15) 0.20171(10) 0.0349(3) Uani 1 1 d . . . . .
H28 H 1.606112 -0.002060 0.186467 0.042 Uiso 1 1 calc R U . . .
C29 C 1.41440(14) -0.00313(14) 0.21801(10) 0.0333(3) Uani 1 1 d . . . . .
H29 H 1.426329 -0.089933 0.213764 0.040 Uiso 1 1 calc R U . . .
C30 C 1.28999(13) 0.07095(13) 0.24057(9) 0.0291(3) Uani 1 1 d . . . . .
H30 H 1.216964 0.034960 0.250448 0.035 Uiso 1 1 calc R U . . .
C31 C 1.20363(11) 0.29967(12) 0.41943(8) 0.0216(3) Uani 1 1 d . . . . .
C32 C 1.28687(12) 0.16891(13) 0.46721(9) 0.0259(3) Uani 1 1 d . . . . .
H32 H 1.288717 0.096152 0.446597 0.031 Uiso 1 1 calc R U . . .
C33 C 1.36669(13) 0.14388(14) 0.54420(9) 0.0324(3) Uani 1 1 d . . . . .
H33 H 1.422153 0.054350 0.576196 0.039 Uiso 1 1 calc R U . . .
C34 C 1.36572(13) 0.24925(16) 0.57457(9) 0.0348(3) Uani 1 1 d . . . . .
H34 H 1.419348 0.231916 0.627927 0.042 Uiso 1 1 calc R U . . .
C35 C 1.28646(13) 0.37960(15) 0.52695(10) 0.0332(3) Uani 1 1 d . . . . .
H35 H 1.287474 0.452359 0.546614 0.040 Uiso 1 1 calc R U . . .
C36 C 1.20533(12) 0.40461(13) 0.45045(9) 0.0270(3) Uani 1 1 d . . . . .
H36 H 1.150203 0.494426 0.418789 0.032 Uiso 1 1 calc R U . . .
C37 C 0.63972(14) 0.23807(15) 0.43936(10) 0.0350(3) Uani 1 1 d . . . . .
H37A H 0.600677 0.203144 0.400273 0.052 Uiso 1 1 calc R U . . .
H37B H 0.576765 0.324578 0.440977 0.052 Uiso 1 1 calc R U . . .
H37C H 0.657059 0.172766 0.503571 0.052 Uiso 1 1 calc R U . . .
C38 C 0.85974(15) 0.13258(13) 0.39248(10) 0.0352(3) Uani 1 1 d . . . . .
H38A H 0.874567 0.062226 0.454795 0.053 Uiso 1 1 calc R U . . .
H38B H 0.945465 0.147224 0.369272 0.053 Uiso 1 1 calc R U . . .
H38C H 0.822371 0.103703 0.348614 0.053 Uiso 1 1 calc R U . . .
C39 C 0.85010(14) 0.70276(16) 0.01260(10) 0.0378(3) Uani 1 1 d . . . . .
H39A H 0.835719 0.761926 -0.053448 0.057 Uiso 1 1 calc R U . . .
H39B H 0.913132 0.613769 0.016280 0.057 Uiso 1 1 calc R U . . .
H39C H 0.887382 0.743078 0.048716 0.057 Uiso 1 1 calc R U . . .
C40 C 0.62653(15) 0.81770(14) 0.04809(10) 0.0376(3) Uani 1 1 d . . . . .
H40A H 0.662858 0.857753 0.084930 0.056 Uiso 1 1 calc R U . . .
H40B H 0.541475 0.804731 0.074534 0.056 Uiso 1 1 calc R U . . .
H40C H 0.610794 0.878367 -0.017535 0.056 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C4 1.4331(15) . ?
N1 C38 1.4584(17) . ?
N1 C37 1.4586(16) . ?
N2 C1 1.4282(16) . ?
N2 C39 1.4561(17) . ?
N2 C40 1.4578(17) . ?
C1 C2 1.3935(17) . ?
C1 C6 1.4047(17) . ?
C2 C3 1.3948(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.4021(17) . ?
C3 C22 1.5096(16) . ?
C4 C5 1.3931(16) . ?
C5 C6 1.3926(17) . ?
C5 H5 0.9500 . ?
C6 C7 1.5096(16) . ?
C7 C8 1.5264(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.3414(17) . ?
C8 C16 1.4936(16) . ?
C9 C10 1.4761(17) . ?
C9 H9 0.9500 . ?
C10 C15 1.3962(17) . ?
C10 C11 1.4000(17) . ?
C11 C12 1.3863(18) . ?
C11 H11 0.9500 . ?
C12 C13 1.3863(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.3881(19) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.3937(18) . ?
C16 C17 1.3951(17) . ?
C17 C18 1.3899(18) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.3861(19) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.5216(16) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.3356(18) . ?
C23 C31 1.4973(16) . ?
C24 C25 1.4812(17) . ?
C24 H24 0.9500 . ?
C25 C26 1.3909(18) . ?
C25 C30 1.3946(18) . ?
C26 C27 1.3894(19) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.3877(19) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.3955(18) . ?
C31 C32 1.3985(17) . ?
C32 C33 1.3861(18) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.3885(18) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
C4 N1 C38 112.40(10) . . ?
C4 N1 C37 115.24(10) . . ?
C38 N1 C37 110.84(11) . . ?
C1 N2 C39 115.63(10) . . ?
C1 N2 C40 113.53(10) . . ?
C39 N2 C40 110.92(11) . . ?
C2 C1 C6 118.58(11) . . ?
C2 C1 N2 122.29(11) . . ?
C6 C1 N2 119.12(10) . . ?
C1 C2 C3 123.17(11) . . ?
C1 C2 H2 118.4 . . ?
C3 C2 H2 118.4 . . ?
C2 C3 C4 118.10(11) . . ?
C2 C3 C22 119.62(10) . . ?
C4 C3 C22 121.95(11) . . ?
C5 C4 C3 118.71(11) . . ?
C5 C4 N1 122.05(11) . . ?
C3 C4 N1 119.24(10) . . ?
C6 C5 C4 123.17(11) . . ?
C6 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C5 C6 C1 118.16(11) . . ?
C5 C6 C7 120.19(11) . . ?
C1 C6 C7 121.51(11) . . ?
C6 C7 C8 117.38(10) . . ?
C6 C7 H7A 108.0 . . ?
C8 C7 H7A 108.0 . . ?
C6 C7 H7B 108.0 . . ?
C8 C7 H7B 108.0 . . ?
H7A C7 H7B 107.2 . . ?
C9 C8 C16 124.33(11) . . ?
C9 C8 C7 122.59(11) . . ?
C16 C8 C7 113.07(10) . . ?
C8 C9 C10 129.30(11) . . ?
C8 C9 H9 115.4 . . ?
C10 C9 H9 115.4 . . ?
C15 C10 C11 117.61(11) . . ?
C15 C10 C9 118.67(11) . . ?
C11 C10 C9 123.50(11) . . ?
C12 C11 C10 120.88(12) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 120.60(12) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 119.27(12) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 120.34(12) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C10 121.29(12) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
C21 C16 C17 118.43(11) . . ?
C21 C16 C8 119.63(11) . . ?
C17 C16 C8 121.79(11) . . ?
C18 C17 C16 120.57(12) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 120.37(13) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 119.45(12) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 120.53(13) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C16 120.65(12) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
C3 C22 C23 118.97(10) . . ?
C3 C22 H22A 107.6 . . ?
C23 C22 H22A 107.6 . . ?
C3 C22 H22B 107.6 . . ?
C23 C22 H22B 107.6 . . ?
H22A C22 H22B 107.0 . . ?
C24 C23 C31 124.66(11) . . ?
C24 C23 C22 122.61(11) . . ?
C31 C23 C22 112.59(10) . . ?
C23 C24 C25 127.60(11) . . ?
C23 C24 H24 116.2 . . ?
C25 C24 H24 116.2 . . ?
C26 C25 C30 118.10(12) . . ?
C26 C25 C24 122.09(11) . . ?
C30 C25 C24 119.77(11) . . ?
C27 C26 C25 120.85(13) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C26 120.30(13) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 119.52(13) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 120.26(13) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 120.94(12) . . ?
C29 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?
C36 C31 C32 118.00(11) . . ?
C36 C31 C23 120.90(11) . . ?
C32 C31 C23 120.83(11) . . ?
C33 C32 C31 120.99(12) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C32 120.09(12) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 119.75(12) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.21(13) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C31 120.93(12) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
N1 C37 H37A 109.5 . . ?
N1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N1 C38 H38A 109.5 . . ?
N1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N2 C39 H39A 109.5 . . ?
N2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N2 C40 H40A 109.5 . . ?
N2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
C39 N2 C1 C2 24.07(17) . . . . ?
C40 N2 C1 C2 -105.79(14) . . . . ?
C39 N2 C1 C6 -154.60(12) . . . . ?
C40 N2 C1 C6 75.54(14) . . . . ?
C6 C1 C2 C3 0.39(18) . . . . ?
N2 C1 C2 C3 -178.29(11) . . . . ?
C1 C2 C3 C4 2.46(18) . . . . ?
C1 C2 C3 C22 -171.06(11) . . . . ?
C2 C3 C4 C5 -3.31(16) . . . . ?
C22 C3 C4 C5 170.05(10) . . . . ?
C2 C3 C4 N1 176.60(10) . . . . ?
C22 C3 C4 N1 -10.03(17) . . . . ?
C38 N1 C4 C5 101.89(13) . . . . ?
C37 N1 C4 C5 -26.41(16) . . . . ?
C38 N1 C4 C3 -78.02(14) . . . . ?
C37 N1 C4 C3 153.68(11) . . . . ?
C3 C4 C5 C6 1.46(17) . . . . ?
N1 C4 C5 C6 -178.45(11) . . . . ?
C4 C5 C6 C1 1.40(17) . . . . ?
C4 C5 C6 C7 177.12(11) . . . . ?
C2 C1 C6 C5 -2.29(16) . . . . ?
N2 C1 C6 C5 176.43(10) . . . . ?
C2 C1 C6 C7 -177.95(10) . . . . ?
N2 C1 C6 C7 0.76(17) . . . . ?
C5 C6 C7 C8 75.60(15) . . . . ?
C1 C6 C7 C8 -108.82(13) . . . . ?
C6 C7 C8 C9 -18.00(17) . . . . ?
C6 C7 C8 C16 161.07(11) . . . . ?
C16 C8 C9 C10 9.6(2) . . . . ?
C7 C8 C9 C10 -171.45(11) . . . . ?
C8 C9 C10 C15 -156.81(13) . . . . ?
C8 C9 C10 C11 28.8(2) . . . . ?
C15 C10 C11 C12 0.41(18) . . . . ?
C9 C10 C11 C12 174.90(12) . . . . ?
C10 C11 C12 C13 0.3(2) . . . . ?
C11 C12 C13 C14 -0.4(2) . . . . ?
C12 C13 C14 C15 -0.3(2) . . . . ?
C13 C14 C15 C10 1.1(2) . . . . ?
C11 C10 C15 C14 -1.12(19) . . . . ?
C9 C10 C15 C14 -175.89(12) . . . . ?
C9 C8 C16 C21 58.92(17) . . . . ?
C7 C8 C16 C21 -120.13(12) . . . . ?
C9 C8 C16 C17 -125.46(13) . . . . ?
C7 C8 C16 C17 55.49(15) . . . . ?
C21 C16 C17 C18 0.18(18) . . . . ?
C8 C16 C17 C18 -175.49(11) . . . . ?
C16 C17 C18 C19 0.16(19) . . . . ?
C17 C18 C19 C20 -0.5(2) . . . . ?
C18 C19 C20 C21 0.5(2) . . . . ?
C19 C20 C21 C16 -0.2(2) . . . . ?
C17 C16 C21 C20 -0.15(19) . . . . ?
C8 C16 C21 C20 175.61(12) . . . . ?
C2 C3 C22 C23 -77.29(14) . . . . ?
C4 C3 C22 C23 109.45(13) . . . . ?
C3 C22 C23 C24 -2.91(18) . . . . ?
C3 C22 C23 C31 -178.83(10) . . . . ?
C31 C23 C24 C25 -5.0(2) . . . . ?
C22 C23 C24 C25 179.55(12) . . . . ?
C23 C24 C25 C26 -57.48(19) . . . . ?
C23 C24 C25 C30 124.81(14) . . . . ?
C30 C25 C26 C27 -0.8(2) . . . . ?
C24 C25 C26 C27 -178.52(12) . . . . ?
C25 C26 C27 C28 -0.6(2) . . . . ?
C26 C27 C28 C29 1.1(2) . . . . ?
C27 C28 C29 C30 -0.2(2) . . . . ?
C28 C29 C30 C25 -1.2(2) . . . . ?
C26 C25 C30 C29 1.67(19) . . . . ?
C24 C25 C30 C29 179.47(12) . . . . ?
C24 C23 C31 C36 137.37(13) . . . . ?
C22 C23 C31 C36 -46.81(15) . . . . ?
C24 C23 C31 C32 -48.69(17) . . . . ?
C22 C23 C31 C32 127.13(12) . . . . ?
C36 C31 C32 C33 1.22(18) . . . . ?
C23 C31 C32 C33 -172.90(11) . . . . ?
C31 C32 C33 C34 -0.49(19) . . . . ?
C32 C33 C34 C35 -1.0(2) . . . . ?
C33 C34 C35 C36 1.7(2) . . . . ?
C34 C35 C36 C31 -0.9(2) . . . . ?
C32 C31 C36 C35 -0.51(18) . . . . ?
C23 C31 C36 C35 173.60(11) . . . . ?

_refine_diff_density_max         0.161
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.037

