# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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_mo_d8v181051_0m
_database_code_depnum_ccdc_archive 'CCDC 1973195'
loop_
_audit_author_name
_audit_author_address
'Xiaobin Li'
;East China University Of Science And Technology 
China
;
_audit_update_record             
;
2019-12-20 deposited with the CCDC.	2020-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H26 N2 O'
_chemical_formula_weight         514.60

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'
O O 0.0106 0.0060 '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      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P n'
_space_group_name_Hall           'P -2yac'

_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+1/2, -y, z+1/2'

_cell_length_a                   7.9242(3)
_cell_length_b                   9.1825(4)
_cell_length_c                   18.6310(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.0000(10)
_cell_angle_gamma                90
_cell_volume                     1353.81(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6695
_cell_measurement_theta_min      6.233
_cell_measurement_theta_max      54.730

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_F_000             540
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   0.985
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6222
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13446
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.117
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_point_group_measured_fraction_full 0.898
_reflns_number_total             4726
_reflns_number_gt                4213
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.785
_reflns_Friedel_fraction_max     0.784
_reflns_Friedel_fraction_full    0.801

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0405P)²+0.0669P] 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     SHELXL
_refine_ls_extinction_coef       0.073(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1714 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   -0.6(9)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         4726
_refine_ls_number_parameters     363
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0877
_refine_ls_wR_factor_gt          0.0827
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_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 0.4296(2) 0.5257(2) 0.47881(10) 0.0390(5) Uani 1 1 d . . . . .
N2 N 0.3598(3) 0.7997(2) 0.52018(10) 0.0432(5) Uani 1 1 d . . . . .
O1 O 0.1686(3) 0.0691(2) 0.71187(10) 0.0579(5) Uani 1 1 d . . . . .
C1 C 0.2978(3) 0.5669(3) 0.35623(13) 0.0414(6) Uani 1 1 d . . . . .
C2 C 0.3304(4) 0.4217(3) 0.33674(14) 0.0509(7) Uani 1 1 d . . . . .
H2 H 0.3831 0.3586 0.3699 0.061 Uiso 1 1 calc R U . . .
C3 C 0.2845(4) 0.3736(4) 0.26887(15) 0.0651(8) Uani 1 1 d . . . . .
H3 H 0.3065 0.2779 0.2560 0.078 Uiso 1 1 calc R U . . .
C4 C 0.2054(5) 0.4670(4) 0.21939(16) 0.0756(10) Uani 1 1 d . . . . .
H4 H 0.1752 0.4335 0.1734 0.091 Uiso 1 1 calc R U . . .
C5 C 0.1712(4) 0.6076(3) 0.23746(14) 0.0626(8) Uani 1 1 d . . . . .
H5 H 0.1183 0.6686 0.2034 0.075 Uiso 1 1 calc R U . . .
C6 C 0.2146(3) 0.6621(3) 0.30673(12) 0.0449(6) Uani 1 1 d . . . . .
C7 C 0.1736(3) 0.8088(3) 0.32861(13) 0.0452(6) Uani 1 1 d . . . . .
C8 C 0.0865(4) 0.9085(3) 0.28249(15) 0.0573(7) Uani 1 1 d . . . . .
H8 H 0.0564 0.8808 0.2355 0.069 Uiso 1 1 calc R U . . .
C9 C 0.0455(4) 1.0442(3) 0.30502(18) 0.0667(9) Uani 1 1 d . . . . .
H9 H -0.0111 1.1080 0.2733 0.080 Uiso 1 1 calc R U . . .
C10 C 0.0876(4) 1.0885(3) 0.37515(18) 0.0630(8) Uani 1 1 d . . . . .
H10 H 0.0580 1.1811 0.3904 0.076 Uiso 1 1 calc R U . . .
C11 C 0.1720(4) 0.9961(3) 0.42139(15) 0.0533(7) Uani 1 1 d . . . . .
H11 H 0.1999 1.0263 0.4682 0.064 Uiso 1 1 calc R U . . .
C12 C 0.2180(3) 0.8553(3) 0.39953(13) 0.0432(6) Uani 1 1 d . . . . .
C13 C 0.3120(3) 0.7580(3) 0.44710(11) 0.0399(5) Uani 1 1 d . . . . .
C14 C 0.3487(3) 0.6204(3) 0.42665(12) 0.0386(5) Uani 1 1 d . . . . .
C15 C 0.3615(3) 0.5446(3) 0.54846(12) 0.0385(5) Uani 1 1 d . . . . .
C16 C 0.3149(3) 0.4234(3) 0.59040(12) 0.0379(5) Uani 1 1 d . . . . .
C17 C 0.3362(3) 0.2774(3) 0.56916(12) 0.0409(6) Uani 1 1 d . . . . .
H17 H 0.3853 0.2576 0.5260 0.049 Uiso 1 1 calc R U . . .
C18 C 0.2863(3) 0.1648(3) 0.61059(12) 0.0443(6) Uani 1 1 d . . . . .
H18 H 0.3013 0.0694 0.5955 0.053 Uiso 1 1 calc R U . . .
C19 C 0.2116(3) 0.1927(3) 0.67656(13) 0.0433(6) Uani 1 1 d . . . . .
C20 C 0.1885(3) 0.3314(3) 0.69911(13) 0.0465(6) Uani 1 1 d . . . . .
H20 H 0.1399 0.3484 0.7427 0.056 Uiso 1 1 calc R U . . .
C21 C 0.2382(3) 0.4506(3) 0.65653(13) 0.0416(6) Uani 1 1 d . . . . .
C22 C 0.2088(4) 0.5969(3) 0.67719(14) 0.0518(7) Uani 1 1 d . . . . .
H22 H 0.1631 0.6157 0.7212 0.062 Uiso 1 1 calc R U . . .
C23 C 0.2463(4) 0.7099(3) 0.63374(14) 0.0506(7) Uani 1 1 d . . . . .
H23 H 0.2202 0.8048 0.6467 0.061 Uiso 1 1 calc R U . . .
C24 C 0.3248(3) 0.6832(3) 0.56912(12) 0.0413(6) Uani 1 1 d . . . . .
C25 C 0.5154(3) 0.8753(3) 0.53200(13) 0.0429(6) Uani 1 1 d . . . . .
C26 C 0.6040(4) 0.8701(3) 0.59840(15) 0.0582(7) Uani 1 1 d . . . . .
H26 H 0.5626 0.8148 0.6354 0.070 Uiso 1 1 calc R U . . .
C27 C 0.7529(5) 0.9463(4) 0.60969(19) 0.0753(10) Uani 1 1 d . . . . .
H27 H 0.8107 0.9415 0.6544 0.090 Uiso 1 1 calc R U . . .
C28 C 0.8171(5) 1.0283(4) 0.5570(2) 0.0835(11) Uani 1 1 d . . . . .
H28 H 0.9185 1.0783 0.5649 0.100 Uiso 1 1 calc R U . . .
C29 C 0.7282(5) 1.0358(4) 0.4914(2) 0.0852(11) Uani 1 1 d . . . . .
H29 H 0.7697 1.0928 0.4550 0.102 Uiso 1 1 calc R U . . .
C30 C 0.5805(4) 0.9613(4) 0.47871(16) 0.0622(8) Uani 1 1 d . . . . .
H30 H 0.5230 0.9682 0.4340 0.075 Uiso 1 1 calc R U . . .
C31 C 0.6076(3) 0.5019(3) 0.47469(13) 0.0399(5) Uani 1 1 d . . . . .
C32 C 0.6903(4) 0.5424(4) 0.41407(16) 0.0634(8) Uani 1 1 d . . . . .
H32 H 0.6300 0.5873 0.3761 0.076 Uiso 1 1 calc R U . . .
C33 C 0.8605(4) 0.5169(4) 0.40942(19) 0.0770(10) Uani 1 1 d . . . . .
H33 H 0.9133 0.5435 0.3680 0.092 Uiso 1 1 calc R U . . .
C34 C 0.9532(4) 0.4529(3) 0.46489(16) 0.0616(8) Uani 1 1 d . . . . .
H34 H 1.0682 0.4356 0.4616 0.074 Uiso 1 1 calc R U . . .
C35 C 0.8725(4) 0.4149(4) 0.52555(16) 0.0596(7) Uani 1 1 d . . . . .
H35 H 0.9341 0.3732 0.5641 0.072 Uiso 1 1 calc R U . . .
C36 C 0.7021(3) 0.4376(3) 0.53011(14) 0.0522(7) Uani 1 1 d . . . . .
H36 H 0.6496 0.4091 0.5713 0.063 Uiso 1 1 calc R U . . .
C37 C 0.1055(6) 0.0850(4) 0.78148(18) 0.0790(10) Uani 1 1 d . . . . .
H37A H 0.1887 0.1328 0.8125 0.119 Uiso 1 1 calc R U . . .
H37B H 0.0813 -0.0093 0.8006 0.119 Uiso 1 1 calc R U . . .
H37C H 0.0040 0.1422 0.7783 0.119 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 C14 1.431(3) . ?
N1 C31 1.433(3) . ?
N1 C15 1.442(3) . ?
N2 C25 1.421(3) . ?
N2 C24 1.442(3) . ?
N2 C13 1.446(3) . ?
O1 C19 1.364(3) . ?
O1 C37 1.422(3) . ?
C1 C2 1.409(4) . ?
C1 C6 1.410(3) . ?
C1 C14 1.439(3) . ?
C2 C3 1.370(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.410(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.449(4) . ?
C7 C8 1.411(4) . ?
C7 C12 1.415(3) . ?
C8 C9 1.360(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.392(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.360(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.409(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.438(3) . ?
C13 C14 1.355(3) . ?
C15 C24 1.366(3) . ?
C15 C16 1.419(3) . ?
C16 C17 1.411(3) . ?
C16 C21 1.424(3) . ?
C17 C18 1.361(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.415(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.356(3) . ?
C20 C21 1.420(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.420(4) . ?
C22 C23 1.359(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.405(3) . ?
C23 H23 0.9300 . ?
C25 C30 1.389(4) . ?
C25 C26 1.391(3) . ?
C26 C27 1.379(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.357(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.380(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.366(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C36 1.376(3) . ?
C31 C32 1.386(3) . ?
C32 C33 1.376(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.369(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.372(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.374(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 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
C14 N1 C31 117.60(19) . . ?
C14 N1 C15 111.26(19) . . ?
C31 N1 C15 118.83(18) . . ?
C25 N2 C24 117.3(2) . . ?
C25 N2 C13 117.23(18) . . ?
C24 N2 C13 110.44(18) . . ?
C19 O1 C37 117.6(2) . . ?
C2 C1 C6 120.3(2) . . ?
C2 C1 C14 120.8(2) . . ?
C6 C1 C14 118.9(2) . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 117.5(2) . . ?
C1 C6 C7 119.8(2) . . ?
C5 C6 C7 122.7(2) . . ?
C8 C7 C12 117.6(2) . . ?
C8 C7 C6 122.8(2) . . ?
C12 C7 C6 119.6(2) . . ?
C9 C8 C7 121.6(3) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C10 120.5(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 121.0(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 119.4(2) . . ?
C11 C12 C13 121.7(2) . . ?
C7 C12 C13 118.9(2) . . ?
C14 C13 C12 121.1(2) . . ?
C14 C13 N2 117.5(2) . . ?
C12 C13 N2 121.2(2) . . ?
C13 C14 N1 118.1(2) . . ?
C13 C14 C1 121.4(2) . . ?
N1 C14 C1 120.4(2) . . ?
C24 C15 C16 120.7(2) . . ?
C24 C15 N1 117.5(2) . . ?
C16 C15 N1 121.4(2) . . ?
C17 C16 C15 123.5(2) . . ?
C17 C16 C21 118.2(2) . . ?
C15 C16 C21 118.3(2) . . ?
C18 C17 C16 121.3(2) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 120.1(2) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 O1 126.2(2) . . ?
C20 C19 C18 120.5(2) . . ?
O1 C19 C18 113.2(2) . . ?
C19 C20 C21 120.3(2) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 121.6(2) . . ?
C20 C21 C16 119.4(2) . . ?
C22 C21 C16 119.0(2) . . ?
C23 C22 C21 121.1(2) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 119.8(2) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C15 C24 C23 121.0(2) . . ?
C15 C24 N2 117.5(2) . . ?
C23 C24 N2 121.4(2) . . ?
C30 C25 C26 117.8(2) . . ?
C30 C25 N2 121.2(2) . . ?
C26 C25 N2 121.0(2) . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C26 121.4(3) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C29 118.4(3) . . ?
C27 C28 H28 120.8 . . ?
C29 C28 H28 120.8 . . ?
C30 C29 C28 121.4(3) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C29 C30 C25 120.5(3) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C36 C31 C32 117.7(2) . . ?
C36 C31 N1 121.6(2) . . ?
C32 C31 N1 120.8(2) . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C32 121.0(3) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 118.4(3) . . ?
C33 C34 H34 120.8 . . ?
C35 C34 H34 120.8 . . ?
C34 C35 C36 121.0(3) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C31 121.1(3) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
O1 C37 H37A 109.5 . . ?
O1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
C6 C1 C2 C3 1.5(4) . . . . ?
C14 C1 C2 C3 -178.5(3) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C2 C1 C6 C5 -1.9(4) . . . . ?
C14 C1 C6 C5 178.0(2) . . . . ?
C2 C1 C6 C7 176.7(2) . . . . ?
C14 C1 C6 C7 -3.3(3) . . . . ?
C4 C5 C6 C1 1.3(4) . . . . ?
C4 C5 C6 C7 -177.3(3) . . . . ?
C1 C6 C7 C8 -178.3(3) . . . . ?
C5 C6 C7 C8 0.3(4) . . . . ?
C1 C6 C7 C12 0.2(3) . . . . ?
C5 C6 C7 C12 178.7(3) . . . . ?
C12 C7 C8 C9 -0.3(4) . . . . ?
C6 C7 C8 C9 178.1(3) . . . . ?
C7 C8 C9 C10 -0.5(5) . . . . ?
C8 C9 C10 C11 0.7(5) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C10 C11 C12 C7 -0.8(4) . . . . ?
C10 C11 C12 C13 178.0(3) . . . . ?
C8 C7 C12 C11 1.0(4) . . . . ?
C6 C7 C12 C11 -177.5(2) . . . . ?
C8 C7 C12 C13 -177.9(2) . . . . ?
C6 C7 C12 C13 3.6(3) . . . . ?
C11 C12 C13 C14 176.8(2) . . . . ?
C7 C12 C13 C14 -4.3(3) . . . . ?
C11 C12 C13 N2 1.5(3) . . . . ?
C7 C12 C13 N2 -179.7(2) . . . . ?
C25 N2 C13 C14 96.6(3) . . . . ?
C24 N2 C13 C14 -41.3(3) . . . . ?
C25 N2 C13 C12 -87.9(3) . . . . ?
C24 N2 C13 C12 134.2(2) . . . . ?
C12 C13 C14 N1 -174.6(2) . . . . ?
N2 C13 C14 N1 0.9(3) . . . . ?
C12 C13 C14 C1 1.1(3) . . . . ?
N2 C13 C14 C1 176.6(2) . . . . ?
C31 N1 C14 C13 -102.1(2) . . . . ?
C15 N1 C14 C13 39.8(3) . . . . ?
C31 N1 C14 C1 82.1(3) . . . . ?
C15 N1 C14 C1 -136.0(2) . . . . ?
C2 C1 C14 C13 -177.3(2) . . . . ?
C6 C1 C14 C13 2.7(3) . . . . ?
C2 C1 C14 N1 -1.6(4) . . . . ?
C6 C1 C14 N1 178.4(2) . . . . ?
C14 N1 C15 C24 -39.6(3) . . . . ?
C31 N1 C15 C24 101.8(3) . . . . ?
C14 N1 C15 C16 132.9(2) . . . . ?
C31 N1 C15 C16 -85.7(3) . . . . ?
C24 C15 C16 C17 174.5(2) . . . . ?
N1 C15 C16 C17 2.3(4) . . . . ?
C24 C15 C16 C21 -3.7(3) . . . . ?
N1 C15 C16 C21 -175.9(2) . . . . ?
C15 C16 C17 C18 -178.6(2) . . . . ?
C21 C16 C17 C18 -0.4(3) . . . . ?
C16 C17 C18 C19 -0.1(4) . . . . ?
C37 O1 C19 C20 -5.2(4) . . . . ?
C37 O1 C19 C18 174.9(3) . . . . ?
C17 C18 C19 C20 0.2(4) . . . . ?
C17 C18 C19 O1 -179.9(2) . . . . ?
O1 C19 C20 C21 -179.5(3) . . . . ?
C18 C19 C20 C21 0.4(4) . . . . ?
C19 C20 C21 C22 177.1(3) . . . . ?
C19 C20 C21 C16 -1.0(4) . . . . ?
C17 C16 C21 C20 1.0(3) . . . . ?
C15 C16 C21 C20 179.3(2) . . . . ?
C17 C16 C21 C22 -177.2(3) . . . . ?
C15 C16 C21 C22 1.1(3) . . . . ?
C20 C21 C22 C23 -175.5(3) . . . . ?
C16 C21 C22 C23 2.6(4) . . . . ?
C21 C22 C23 C24 -3.8(4) . . . . ?
C16 C15 C24 C23 2.6(4) . . . . ?
N1 C15 C24 C23 175.2(2) . . . . ?
C16 C15 C24 N2 -173.6(2) . . . . ?
N1 C15 C24 N2 -1.1(3) . . . . ?
C22 C23 C24 C15 1.2(4) . . . . ?
C22 C23 C24 N2 177.3(2) . . . . ?
C25 N2 C24 C15 -96.6(3) . . . . ?
C13 N2 C24 C15 41.3(3) . . . . ?
C25 N2 C24 C23 87.1(3) . . . . ?
C13 N2 C24 C23 -135.0(2) . . . . ?
C24 N2 C25 C30 163.1(3) . . . . ?
C13 N2 C25 C30 28.1(3) . . . . ?
C24 N2 C25 C26 -19.5(3) . . . . ?
C13 N2 C25 C26 -154.5(2) . . . . ?
C30 C25 C26 C27 -1.1(5) . . . . ?
N2 C25 C26 C27 -178.6(3) . . . . ?
C25 C26 C27 C28 0.1(6) . . . . ?
C26 C27 C28 C29 0.9(6) . . . . ?
C27 C28 C29 C30 -1.0(7) . . . . ?
C28 C29 C30 C25 0.0(6) . . . . ?
C26 C25 C30 C29 1.0(5) . . . . ?
N2 C25 C30 C29 178.5(3) . . . . ?
C14 N1 C31 C36 166.6(2) . . . . ?
C15 N1 C31 C36 27.6(3) . . . . ?
C14 N1 C31 C32 -13.8(3) . . . . ?
C15 N1 C31 C32 -152.8(2) . . . . ?
C36 C31 C32 C33 0.9(5) . . . . ?
N1 C31 C32 C33 -178.6(3) . . . . ?
C31 C32 C33 C34 -1.0(6) . . . . ?
C32 C33 C34 C35 -0.2(6) . . . . ?
C33 C34 C35 C36 1.3(5) . . . . ?
C34 C35 C36 C31 -1.4(5) . . . . ?
C32 C31 C36 C35 0.2(4) . . . . ?
N1 C31 C36 C35 179.8(2) . . . . ?

_refine_diff_density_max         0.117
_refine_diff_density_min         -0.103
_refine_diff_density_rms         0.024

_shelxl_version_number           2013-4

