# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_d8v18573_0m
_database_code_depnum_ccdc_archive 'CCDC 1905133'
loop_
_audit_author_name
_audit_author_address
'Zhong Zheng'
;East China Normal University
China
;
_audit_update_record             
;
2019-03-23 deposited with the CCDC.	2020-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H22 N2 O2'
_chemical_formula_weight         454.50

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'

_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                   9.937(2)
_cell_length_b                   11.632(2)
_cell_length_c                   12.077(2)
_cell_angle_alpha                103.522(6)
_cell_angle_beta                 107.357(6)
_cell_angle_gamma                108.565(6)
_cell_volume                     1176.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9564
_cell_measurement_theta_min      4.715
_cell_measurement_theta_max      54.711

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             476
_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    0.081
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6319
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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            20851
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.364
_diffrn_reflns_theta_max         25.999
_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 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4594
_reflns_number_gt                3768
_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       '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)+(0.0617P)²+0.2396P] 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       0.068(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4594
_refine_ls_number_parameters     318
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1286
_refine_ls_wR_factor_gt          0.1175
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_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
O1 O 0.63584(15) 0.14444(10) 0.37201(11) 0.0617(3) Uani 1 1 d . . . . .
O2 O 0.76590(14) 0.28865(12) 0.17003(11) 0.0652(4) Uani 1 1 d . . . . .
N1 N 0.80073(14) 0.52305(12) 0.70506(11) 0.0455(3) Uani 1 1 d . . . . .
N2 N 0.77177(14) 0.54240(11) 0.50132(11) 0.0411(3) Uani 1 1 d . . . . .
C1 C 0.77344(17) 0.41740(15) 0.74536(14) 0.0450(4) Uani 1 1 d . . . . .
C2 C 0.7967(2) 0.41718(19) 0.86435(16) 0.0577(4) Uani 1 1 d . . . . .
H2 H 0.8360 0.4942 0.9318 0.069 Uiso 1 1 calc R U . . .
C3 C 0.7592(2) 0.2986(2) 0.87880(18) 0.0668(5) Uani 1 1 d . . . . .
H3 H 0.7744 0.2957 0.9577 0.080 Uiso 1 1 calc R U . . .
C4 C 0.6991(2) 0.1831(2) 0.77805(19) 0.0672(5) Uani 1 1 d . . . . .
H4 H 0.6722 0.1044 0.7905 0.081 Uiso 1 1 calc R U . . .
C5 C 0.6788(2) 0.18329(17) 0.66068(17) 0.0561(4) Uani 1 1 d . . . . .
H5 H 0.6399 0.1058 0.5939 0.067 Uiso 1 1 calc R U . . .
C6 C 0.71778(17) 0.30236(15) 0.64360(14) 0.0442(3) Uani 1 1 d . . . . .
C7 C 0.71375(16) 0.33950(13) 0.53779(13) 0.0400(3) Uani 1 1 d . . . . .
C8 C 0.67465(17) 0.26405(14) 0.41192(14) 0.0433(3) Uani 1 1 d . . . . .
C9 C 0.68720(16) 0.34148(14) 0.33342(13) 0.0413(3) Uani 1 1 d . . . . .
C10 C 0.73201(16) 0.47258(14) 0.37661(13) 0.0398(3) Uani 1 1 d . . . . .
C11 C 0.76392(15) 0.47391(14) 0.57941(13) 0.0395(3) Uani 1 1 d . . . . .
C12 C 0.8737(2) 0.65679(16) 0.79280(16) 0.0611(5) Uani 1 1 d . . . . .
H12A H 0.8832 0.6570 0.8743 0.092 Uiso 1 1 calc R U . . .
H12B H 0.8110 0.7016 0.7671 0.092 Uiso 1 1 calc R U . . .
H12C H 0.9748 0.7000 0.7948 0.092 Uiso 1 1 calc R U . . .
C13 C 0.80756(17) 0.68058(13) 0.53933(13) 0.0419(3) Uani 1 1 d . . . . .
C14 C 0.95509(18) 0.76986(16) 0.57026(15) 0.0520(4) Uani 1 1 d . . . . .
H14 H 1.0339 0.7432 0.5701 0.062 Uiso 1 1 calc R U . . .
C15 C 0.9840(2) 0.90077(17) 0.60174(17) 0.0662(5) Uani 1 1 d . U . . .
H15 H 1.0829 0.9625 0.6222 0.079 Uiso 1 1 calc R U . . .
C16 C 0.8674(3) 0.93930(18) 0.60277(19) 0.0723(5) Uani 1 1 d . U . . .
H16 H 0.8877 1.0271 0.6239 0.087 Uiso 1 1 calc R U . . .
C17 C 0.7213(3) 0.84959(19) 0.5729(2) 0.0719(5) Uani 1 1 d . . . . .
H17 H 0.6431 0.8765 0.5748 0.086 Uiso 1 1 calc R U . . .
C18 C 0.6904(2) 0.71896(16) 0.54003(17) 0.0581(4) Uani 1 1 d . . . . .
H18 H 0.5911 0.6574 0.5185 0.070 Uiso 1 1 calc R U . . .
C19 C 0.65745(18) 0.27256(14) 0.20034(14) 0.0448(4) Uani 1 1 d . . . . .
C20 C 0.49613(17) 0.18414(14) 0.11003(13) 0.0440(3) Uani 1 1 d . . . . .
C21 C 0.37259(19) 0.15721(17) 0.14493(16) 0.0557(4) Uani 1 1 d . . . . .
H21 H 0.3887 0.1981 0.2267 0.067 Uiso 1 1 calc R U . . .
C22 C 0.2251(2) 0.0697(2) 0.05881(19) 0.0695(5) Uani 1 1 d . . . . .
H22 H 0.1426 0.0510 0.0830 0.083 Uiso 1 1 calc R U . . .
C23 C 0.2002(2) 0.01011(18) -0.06269(18) 0.0673(5) Uani 1 1 d . . . . .
H23 H 0.1008 -0.0485 -0.1204 0.081 Uiso 1 1 calc R U . . .
C24 C 0.3211(2) 0.03668(17) -0.09898(16) 0.0631(5) Uani 1 1 d . . . . .
H24 H 0.3036 -0.0035 -0.1813 0.076 Uiso 1 1 calc R U . . .
C25 C 0.4690(2) 0.12315(16) -0.01341(15) 0.0538(4) Uani 1 1 d . . . . .
H25 H 0.5510 0.1408 -0.0383 0.065 Uiso 1 1 calc R U . . .
C26 C 0.73730(17) 0.54801(14) 0.29245(13) 0.0424(3) Uani 1 1 d . . . . .
C27 C 0.8689(2) 0.59764(17) 0.27142(16) 0.0565(4) Uani 1 1 d . . . . .
H27 H 0.9564 0.5860 0.3119 0.068 Uiso 1 1 calc R U . . .
C28 C 0.8725(2) 0.66447(18) 0.19096(18) 0.0657(5) Uani 1 1 d . . . . .
H28 H 0.9623 0.6981 0.1778 0.079 Uiso 1 1 calc R U . . .
C29 C 0.7438(3) 0.6811(2) 0.1307(2) 0.0761(6) Uani 1 1 d . . . . .
H29 H 0.7458 0.7259 0.0763 0.091 Uiso 1 1 calc R U . . .
C30 C 0.6122(3) 0.6316(3) 0.1505(3) 0.0930(8) Uani 1 1 d . . . . .
H30 H 0.5247 0.6428 0.1093 0.112 Uiso 1 1 calc R U . . .
C31 C 0.6084(2) 0.5650(2) 0.2312(2) 0.0712(5) Uani 1 1 d . . . . .
H31 H 0.5185 0.5316 0.2442 0.085 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
O1 C8 1.2452(18) . ?
O2 C19 1.2122(18) . ?
N1 C11 1.3761(18) . ?
N1 C1 1.4025(19) . ?
N1 C12 1.456(2) . ?
N2 C11 1.3733(19) . ?
N2 C10 1.3974(18) . ?
N2 C13 1.4540(18) . ?
C1 C2 1.387(2) . ?
C1 C6 1.400(2) . ?
C2 C3 1.377(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.397(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.435(2) . ?
C7 C11 1.390(2) . ?
C7 C8 1.428(2) . ?
C8 C9 1.457(2) . ?
C9 C10 1.361(2) . ?
C9 C19 1.509(2) . ?
C10 C26 1.492(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C18 1.374(2) . ?
C13 C14 1.375(2) . ?
C14 C15 1.390(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.371(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.369(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.382(2) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.483(2) . ?
C20 C21 1.381(2) . ?
C20 C25 1.394(2) . ?
C21 C22 1.382(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.376(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.368(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.381(2) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C31 1.375(2) . ?
C26 C27 1.376(2) . ?
C27 C28 1.381(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.368(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.369(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.382(3) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?

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
C11 N1 C1 107.18(12) . . ?
C11 N1 C12 130.89(13) . . ?
C1 N1 C12 121.48(13) . . ?
C11 N2 C10 117.58(12) . . ?
C11 N2 C13 123.55(12) . . ?
C10 N2 C13 118.71(12) . . ?
C2 C1 C6 121.76(15) . . ?
C2 C1 N1 129.08(15) . . ?
C6 C1 N1 109.15(13) . . ?
C3 C2 C1 117.46(17) . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 121.3 . . ?
C2 C3 C4 121.48(17) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 121.14(18) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 118.59(17) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
C5 C6 C1 119.52(15) . . ?
C5 C6 C7 133.93(15) . . ?
C1 C6 C7 106.55(13) . . ?
C11 C7 C8 122.08(13) . . ?
C11 C7 C6 106.81(13) . . ?
C8 C7 C6 131.07(13) . . ?
O1 C8 C7 124.21(14) . . ?
O1 C8 C9 122.55(14) . . ?
C7 C8 C9 113.23(12) . . ?
C10 C9 C8 123.01(13) . . ?
C10 C9 C19 119.30(13) . . ?
C8 C9 C19 117.60(12) . . ?
C9 C10 N2 121.55(13) . . ?
C9 C10 C26 121.58(13) . . ?
N2 C10 C26 116.85(12) . . ?
N2 C11 N1 127.23(13) . . ?
N2 C11 C7 122.47(13) . . ?
N1 C11 C7 110.30(13) . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 121.18(15) . . ?
C18 C13 N2 118.71(13) . . ?
C14 C13 N2 120.09(13) . . ?
C13 C14 C15 118.64(16) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C16 C15 C14 120.27(17) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 120.54(17) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 119.82(18) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 119.54(17) . . ?
C13 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
O2 C19 C20 121.41(14) . . ?
O2 C19 C9 119.43(14) . . ?
C20 C19 C9 119.14(13) . . ?
C21 C20 C25 118.90(15) . . ?
C21 C20 C19 122.21(14) . . ?
C25 C20 C19 118.86(14) . . ?
C20 C21 C22 120.28(16) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 120.13(18) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 120.29(17) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.00(17) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C20 120.39(17) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
C31 C26 C27 118.98(15) . . ?
C31 C26 C10 120.26(14) . . ?
C27 C26 C10 120.72(13) . . ?
C26 C27 C28 120.78(16) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C29 C28 C27 119.82(18) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 119.87(18) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C31 120.40(19) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C26 C31 C30 120.15(18) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?

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
C11 N1 C1 C2 178.23(16) . . . . ?
C12 N1 C1 C2 5.1(2) . . . . ?
C11 N1 C1 C6 -0.68(16) . . . . ?
C12 N1 C1 C6 -173.83(14) . . . . ?
C6 C1 C2 C3 -1.6(2) . . . . ?
N1 C1 C2 C3 179.62(15) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C2 C3 C4 C5 1.8(3) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?
C4 C5 C6 C1 -1.2(2) . . . . ?
C4 C5 C6 C7 179.32(17) . . . . ?
C2 C1 C6 C5 2.5(2) . . . . ?
N1 C1 C6 C5 -178.54(13) . . . . ?
C2 C1 C6 C7 -177.91(14) . . . . ?
N1 C1 C6 C7 1.10(16) . . . . ?
C5 C6 C7 C11 178.47(16) . . . . ?
C1 C6 C7 C11 -1.09(16) . . . . ?
C5 C6 C7 C8 -4.0(3) . . . . ?
C1 C6 C7 C8 176.47(14) . . . . ?
C11 C7 C8 O1 176.70(14) . . . . ?
C6 C7 C8 O1 -0.5(3) . . . . ?
C11 C7 C8 C9 -2.2(2) . . . . ?
C6 C7 C8 C9 -179.49(14) . . . . ?
O1 C8 C9 C10 -178.87(14) . . . . ?
C7 C8 C9 C10 0.1(2) . . . . ?
O1 C8 C9 C19 -2.4(2) . . . . ?
C7 C8 C9 C19 176.54(12) . . . . ?
C8 C9 C10 N2 1.1(2) . . . . ?
C19 C9 C10 N2 -175.33(12) . . . . ?
C8 C9 C10 C26 -177.44(13) . . . . ?
C19 C9 C10 C26 6.2(2) . . . . ?
C11 N2 C10 C9 -0.08(19) . . . . ?
C13 N2 C10 C9 -175.53(13) . . . . ?
C11 N2 C10 C26 178.49(12) . . . . ?
C13 N2 C10 C26 3.03(18) . . . . ?
C10 N2 C11 N1 178.51(13) . . . . ?
C13 N2 C11 N1 -6.3(2) . . . . ?
C10 N2 C11 C7 -2.1(2) . . . . ?
C13 N2 C11 C7 173.10(12) . . . . ?
C1 N1 C11 N2 179.41(13) . . . . ?
C12 N1 C11 N2 -8.3(3) . . . . ?
C1 N1 C11 C7 -0.02(16) . . . . ?
C12 N1 C11 C7 172.24(15) . . . . ?
C8 C7 C11 N2 3.4(2) . . . . ?
C6 C7 C11 N2 -178.77(12) . . . . ?
C8 C7 C11 N1 -177.13(12) . . . . ?
C6 C7 C11 N1 0.70(16) . . . . ?
C11 N2 C13 C18 -82.05(18) . . . . ?
C10 N2 C13 C18 93.11(17) . . . . ?
C11 N2 C13 C14 99.81(17) . . . . ?
C10 N2 C13 C14 -85.03(17) . . . . ?
C18 C13 C14 C15 -0.4(2) . . . . ?
N2 C13 C14 C15 177.64(14) . . . . ?
C13 C14 C15 C16 0.6(3) . . . . ?
C14 C15 C16 C17 0.0(3) . . . . ?
C15 C16 C17 C18 -0.8(3) . . . . ?
C14 C13 C18 C17 -0.3(3) . . . . ?
N2 C13 C18 C17 -178.42(16) . . . . ?
C16 C17 C18 C13 0.9(3) . . . . ?
C10 C9 C19 O2 70.9(2) . . . . ?
C8 C9 C19 O2 -105.67(17) . . . . ?
C10 C9 C19 C20 -110.45(16) . . . . ?
C8 C9 C19 C20 72.96(18) . . . . ?
O2 C19 C20 C21 175.14(16) . . . . ?
C9 C19 C20 C21 -3.5(2) . . . . ?
O2 C19 C20 C25 -2.9(2) . . . . ?
C9 C19 C20 C25 178.51(13) . . . . ?
C25 C20 C21 C22 0.9(3) . . . . ?
C19 C20 C21 C22 -177.09(17) . . . . ?
C20 C21 C22 C23 -0.9(3) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C22 C23 C24 C25 0.3(3) . . . . ?
C23 C24 C25 C20 -0.2(3) . . . . ?
C21 C20 C25 C24 -0.4(2) . . . . ?
C19 C20 C25 C24 177.69(15) . . . . ?
C9 C10 C26 C31 89.3(2) . . . . ?
N2 C10 C26 C31 -89.30(19) . . . . ?
C9 C10 C26 C27 -88.45(19) . . . . ?
N2 C10 C26 C27 92.99(17) . . . . ?
C31 C26 C27 C28 0.5(3) . . . . ?
C10 C26 C27 C28 178.25(16) . . . . ?
C26 C27 C28 C29 -0.4(3) . . . . ?
C27 C28 C29 C30 0.1(3) . . . . ?
C28 C29 C30 C31 0.1(4) . . . . ?
C27 C26 C31 C30 -0.3(3) . . . . ?
C10 C26 C31 C30 -178.1(2) . . . . ?
C29 C30 C31 C26 0.0(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C12 H12C O2 0.96 2.44 3.300(2) 149.4 2_766
C12 H12C O2 0.96 2.44 3.300(2) 149.4 2_766
C12 H12C O2 0.96 2.44 3.300(2) 149.4 2_766
C12 H12C O2 0.96 2.44 3.300(2) 149.4 2_766

_refine_diff_density_max         0.205
_refine_diff_density_min         -0.155
_refine_diff_density_rms         0.030

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_d8v19052_0m
_database_code_depnum_ccdc_archive 'CCDC 1916642'
loop_
_audit_author_name
_audit_author_address
'Zhong Zheng'
;East China Normal University
China
;
_audit_update_record             
;
2019-05-17 deposited with the CCDC.	2020-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H23 I N2 O2'
_chemical_formula_weight         582.41

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'
I I -0.4742 1.8119 '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'

_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                   9.1580(5)
_cell_length_b                   11.6088(7)
_cell_length_c                   14.1255(8)
_cell_angle_alpha                100.582(2)
_cell_angle_beta                 108.208(2)
_cell_angle_gamma                106.392(2)
_cell_volume                     1306.25(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7443
_cell_measurement_theta_min      4.799
_cell_measurement_theta_max      49.665

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.256
_shelx_estimated_absorpt_T_min   0.834
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5579
_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            18716
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.093
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5130
_reflns_number_gt                3915
_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       '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)+(0.1000P)²] 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       ?
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5130
_refine_ls_number_parameters     327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1635
_refine_ls_wR_factor_gt          0.1423
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_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
I1 I -0.05342(4) 0.45234(3) 0.62262(2) 0.0700(2) Uani 1 1 d . . . . .
O1 O 0.3085(4) 0.4822(3) 0.9494(2) 0.0537(8) Uani 1 1 d . . . . .
O2 O 0.0544(5) 0.1355(3) 0.7118(3) 0.0815(12) Uani 1 1 d . . . . .
N1 N 0.3913(4) 0.7008(3) 0.8753(3) 0.0455(8) Uani 1 1 d . . . . .
N2 N 0.2530(5) 0.2342(3) 0.6311(3) 0.0565(10) Uani 1 1 d . . . . .
H2 H 0.1587 0.1790 0.6189 0.068 Uiso 1 1 calc R U . . .
C1 C 0.3540(6) 0.7838(4) 0.8231(4) 0.0487(10) Uani 1 1 d . . . . .
C2 C 0.4380(7) 0.9145(4) 0.8481(4) 0.0624(12) Uani 1 1 d . . . . .
H2A H 0.5346 0.9579 0.9071 0.075 Uiso 1 1 calc R U . . .
C3 C 0.3699(8) 0.9746(5) 0.7809(5) 0.0744(16) Uani 1 1 d . . . . .
H3 H 0.4223 1.0607 0.7952 0.089 Uiso 1 1 calc R U . . .
C4 C 0.2284(9) 0.9122(5) 0.6940(5) 0.0805(17) Uani 1 1 d . . . . .
H4 H 0.1878 0.9568 0.6505 0.097 Uiso 1 1 calc R U . . .
C5 C 0.1440(7) 0.7853(5) 0.6690(4) 0.0635(12) Uani 1 1 d . . . . .
H5 H 0.0463 0.7442 0.6104 0.076 Uiso 1 1 calc R U . . .
C6 C 0.2088(5) 0.7198(4) 0.7340(3) 0.0470(10) Uani 1 1 d . . . . .
C7 C 0.1607(5) 0.5910(4) 0.7326(3) 0.0460(9) Uani 1 1 d . . . . .
C8 C 0.2737(5) 0.5821(4) 0.8190(3) 0.0420(9) Uani 1 1 d . . . . .
C9 C 0.2729(5) 0.4712(4) 0.8570(3) 0.0441(9) Uani 1 1 d . . . . .
C10 C 0.2223(5) 0.3490(4) 0.7777(3) 0.0451(9) Uani 1 1 d . . . . .
C11 C 0.0996(6) 0.2388(4) 0.7770(4) 0.0569(11) Uani 1 1 d . . . . .
C12 C 0.0152(5) 0.2406(4) 0.8536(4) 0.0509(10) Uani 1 1 d . . . . .
C13 C -0.0537(6) 0.3280(5) 0.8764(4) 0.0588(12) Uani 1 1 d . . . . .
H13 H -0.0425 0.3941 0.8473 0.071 Uiso 1 1 calc R U . . .
C14 C -0.1382(6) 0.3194(6) 0.9409(5) 0.0706(15) Uani 1 1 d . . . . .
H14 H -0.1855 0.3784 0.9546 0.085 Uiso 1 1 calc R U . . .
C15 C -0.1528(7) 0.2230(6) 0.9855(5) 0.0759(16) Uani 1 1 d . . . . .
H15 H -0.2084 0.2173 1.0304 0.091 Uiso 1 1 calc R U . . .
C16 C -0.0855(7) 0.1359(6) 0.9635(5) 0.0749(15) Uani 1 1 d . . . . .
H16 H -0.0944 0.0713 0.9942 0.090 Uiso 1 1 calc R U . . .
C17 C -0.0043(6) 0.1427(5) 0.8961(4) 0.0638(13) Uani 1 1 d . . . . .
H17 H 0.0374 0.0809 0.8794 0.077 Uiso 1 1 calc R U . . .
C18 C 0.2998(5) 0.3410(4) 0.7070(3) 0.0459(9) Uani 1 1 d . . . . .
C19 C 0.4403(5) 0.4490(4) 0.7146(3) 0.0448(9) Uani 1 1 d . . . . .
C20 C 0.5831(6) 0.5007(5) 0.8038(4) 0.0558(11) Uani 1 1 d . . . . .
H20 H 0.5907 0.4685 0.8600 0.067 Uiso 1 1 calc R U . . .
C21 C 0.7137(7) 0.5993(6) 0.8097(5) 0.0798(17) Uani 1 1 d . . . . .
H21 H 0.8105 0.6333 0.8693 0.096 Uiso 1 1 calc R U . . .
C22 C 0.7007(9) 0.6480(6) 0.7266(6) 0.091(2) Uani 1 1 d . . . . .
H22 H 0.7888 0.7154 0.7307 0.110 Uiso 1 1 calc R U . . .
C23 C 0.5612(9) 0.5986(6) 0.6396(5) 0.0811(17) Uani 1 1 d . . . . .
H23 H 0.5532 0.6329 0.5845 0.097 Uiso 1 1 calc R U . . .
C24 C 0.4308(7) 0.4978(5) 0.6319(4) 0.0573(12) Uani 1 1 d . . . . .
H24 H 0.3361 0.4626 0.5709 0.069 Uiso 1 1 calc R U . . .
C25 C 0.3359(6) 0.1989(4) 0.5682(4) 0.0519(11) Uani 1 1 d . . . . .
C26 C 0.2406(7) 0.1300(5) 0.4649(4) 0.0669(13) Uani 1 1 d . . . . .
H26 H 0.1272 0.1108 0.4382 0.080 Uiso 1 1 calc R U . . .
C27 C 0.3168(11) 0.0899(6) 0.4015(5) 0.092(2) Uani 1 1 d . . . . .
H27 H 0.2539 0.0444 0.3317 0.111 Uiso 1 1 calc R U . . .
C28 C 0.4801(11) 0.1161(6) 0.4397(7) 0.104(3) Uani 1 1 d . . . . .
H28 H 0.5294 0.0905 0.3956 0.125 Uiso 1 1 calc R U . . .
C29 C 0.5736(8) 0.1789(5) 0.5410(7) 0.099(2) Uani 1 1 d . . . . .
H29 H 0.6859 0.1934 0.5669 0.119 Uiso 1 1 calc R U . . .
C30 C 0.5026(7) 0.2224(5) 0.6075(5) 0.0748(15) Uani 1 1 d . . . . .
H30 H 0.5671 0.2666 0.6773 0.090 Uiso 1 1 calc R U . . .
C31 C 0.5379(6) 0.7352(5) 0.9695(4) 0.0645(13) Uani 1 1 d . . . . .
H31A H 0.5231 0.7799 1.0279 0.097 Uiso 1 1 calc R U . . .
H31B H 0.6319 0.7880 0.9612 0.097 Uiso 1 1 calc R U . . .
H31C H 0.5554 0.6605 0.9814 0.097 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
I1 C7 2.061(4) . ?
O1 C9 1.214(5) . ?
O2 C11 1.238(6) . ?
N1 C1 1.371(6) . ?
N1 C8 1.384(5) . ?
N1 C31 1.455(6) . ?
N2 C18 1.339(5) . ?
N2 C25 1.413(6) . ?
N2 H2 0.8600 . ?
C1 C6 1.399(6) . ?
C1 C2 1.412(6) . ?
C2 C3 1.377(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.364(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.429(6) . ?
C7 C8 1.374(6) . ?
C8 C9 1.482(6) . ?
C9 C10 1.484(6) . ?
C10 C18 1.399(6) . ?
C10 C11 1.442(6) . ?
C11 C12 1.513(6) . ?
C12 C17 1.374(6) . ?
C12 C13 1.378(6) . ?
C13 C14 1.368(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.377(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.361(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.379(7) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.481(6) . ?
C19 C24 1.379(6) . ?
C19 C20 1.381(6) . ?
C20 C21 1.370(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.380(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.348(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.375(8) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.376(7) . ?
C25 C26 1.383(7) . ?
C26 C27 1.388(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.341(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.346(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.397(8) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 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
C1 N1 C8 108.2(3) . . ?
C1 N1 C31 123.9(4) . . ?
C8 N1 C31 127.8(4) . . ?
C18 N2 C25 129.4(4) . . ?
C18 N2 H2 115.3 . . ?
C25 N2 H2 115.3 . . ?
N1 C1 C6 109.4(4) . . ?
N1 C1 C2 129.6(5) . . ?
C6 C1 C2 121.0(4) . . ?
C3 C2 C1 116.8(5) . . ?
C3 C2 H2A 121.6 . . ?
C1 C2 H2A 121.6 . . ?
C4 C3 C2 122.3(5) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 121.8(5) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 118.2(5) . . ?
C4 C5 H5 120.9 . . ?
C6 C5 H5 120.9 . . ?
C5 C6 C1 120.0(4) . . ?
C5 C6 C7 134.4(5) . . ?
C1 C6 C7 105.6(4) . . ?
C8 C7 C6 108.0(4) . . ?
C8 C7 I1 128.6(3) . . ?
C6 C7 I1 123.3(3) . . ?
C7 C8 N1 108.7(4) . . ?
C7 C8 C9 129.1(4) . . ?
N1 C8 C9 122.0(4) . . ?
O1 C9 C8 119.9(4) . . ?
O1 C9 C10 122.8(4) . . ?
C8 C9 C10 117.3(4) . . ?
C18 C10 C11 120.6(4) . . ?
C18 C10 C9 119.4(4) . . ?
C11 C10 C9 120.0(4) . . ?
O2 C11 C10 121.6(4) . . ?
O2 C11 C12 115.4(4) . . ?
C10 C11 C12 123.0(4) . . ?
C17 C12 C13 118.6(4) . . ?
C17 C12 C11 117.0(4) . . ?
C13 C12 C11 124.2(4) . . ?
C14 C13 C12 121.3(5) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 119.6(5) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 119.7(5) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.6(5) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C12 C17 C16 120.2(5) . . ?
C12 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
N2 C18 C10 121.4(4) . . ?
N2 C18 C19 117.1(4) . . ?
C10 C18 C19 121.4(4) . . ?
C24 C19 C20 119.3(4) . . ?
C24 C19 C18 120.2(4) . . ?
C20 C19 C18 120.5(4) . . ?
C21 C20 C19 120.2(5) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 119.6(6) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C23 C22 C21 120.5(6) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.4(6) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C19 120.0(5) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C30 C25 C26 119.8(5) . . ?
C30 C25 N2 122.7(5) . . ?
C26 C25 N2 117.3(4) . . ?
C25 C26 C27 119.0(6) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C28 C27 C26 120.7(6) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C27 121.0(6) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 120.3(6) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C25 C30 C29 119.1(6) . . ?
C25 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
N1 C31 H31A 109.5 . . ?
N1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
C8 N1 C1 C6 1.7(5) . . . . ?
C31 N1 C1 C6 177.7(4) . . . . ?
C8 N1 C1 C2 -178.9(4) . . . . ?
C31 N1 C1 C2 -2.9(7) . . . . ?
N1 C1 C2 C3 -179.4(4) . . . . ?
C6 C1 C2 C3 0.0(7) . . . . ?
C1 C2 C3 C4 0.0(8) . . . . ?
C2 C3 C4 C5 0.7(9) . . . . ?
C3 C4 C5 C6 -1.4(9) . . . . ?
C4 C5 C6 C1 1.3(7) . . . . ?
C4 C5 C6 C7 -178.2(5) . . . . ?
N1 C1 C6 C5 178.8(4) . . . . ?
C2 C1 C6 C5 -0.6(7) . . . . ?
N1 C1 C6 C7 -1.6(5) . . . . ?
C2 C1 C6 C7 179.0(4) . . . . ?
C5 C6 C7 C8 -179.6(5) . . . . ?
C1 C6 C7 C8 0.9(5) . . . . ?
C5 C6 C7 I1 -3.9(7) . . . . ?
C1 C6 C7 I1 176.6(3) . . . . ?
C6 C7 C8 N1 0.2(5) . . . . ?
I1 C7 C8 N1 -175.2(3) . . . . ?
C6 C7 C8 C9 175.3(4) . . . . ?
I1 C7 C8 C9 -0.1(7) . . . . ?
C1 N1 C8 C7 -1.2(4) . . . . ?
C31 N1 C8 C7 -177.0(4) . . . . ?
C1 N1 C8 C9 -176.7(4) . . . . ?
C31 N1 C8 C9 7.5(6) . . . . ?
C7 C8 C9 O1 -136.5(5) . . . . ?
N1 C8 C9 O1 38.0(6) . . . . ?
C7 C8 C9 C10 41.6(6) . . . . ?
N1 C8 C9 C10 -143.9(4) . . . . ?
O1 C9 C10 C18 -129.4(5) . . . . ?
C8 C9 C10 C18 52.5(5) . . . . ?
O1 C9 C10 C11 47.8(6) . . . . ?
C8 C9 C10 C11 -130.3(4) . . . . ?
C18 C10 C11 O2 -2.9(8) . . . . ?
C9 C10 C11 O2 179.9(5) . . . . ?
C18 C10 C11 C12 178.1(4) . . . . ?
C9 C10 C11 C12 0.9(7) . . . . ?
O2 C11 C12 C17 43.9(7) . . . . ?
C10 C11 C12 C17 -137.1(5) . . . . ?
O2 C11 C12 C13 -130.8(5) . . . . ?
C10 C11 C12 C13 48.2(7) . . . . ?
C17 C12 C13 C14 0.8(8) . . . . ?
C11 C12 C13 C14 175.4(5) . . . . ?
C12 C13 C14 C15 1.1(9) . . . . ?
C13 C14 C15 C16 -1.1(9) . . . . ?
C14 C15 C16 C17 -0.7(9) . . . . ?
C13 C12 C17 C16 -2.6(8) . . . . ?
C11 C12 C17 C16 -177.6(5) . . . . ?
C15 C16 C17 C12 2.6(9) . . . . ?
C25 N2 C18 C10 -164.6(4) . . . . ?
C25 N2 C18 C19 13.7(7) . . . . ?
C11 C10 C18 N2 5.9(7) . . . . ?
C9 C10 C18 N2 -176.9(4) . . . . ?
C11 C10 C18 C19 -172.4(4) . . . . ?
C9 C10 C18 C19 4.9(6) . . . . ?
N2 C18 C19 C24 60.1(6) . . . . ?
C10 C18 C19 C24 -121.6(5) . . . . ?
N2 C18 C19 C20 -118.9(5) . . . . ?
C10 C18 C19 C20 59.4(6) . . . . ?
C24 C19 C20 C21 0.0(7) . . . . ?
C18 C19 C20 C21 178.9(4) . . . . ?
C19 C20 C21 C22 1.0(8) . . . . ?
C20 C21 C22 C23 -0.5(10) . . . . ?
C21 C22 C23 C24 -0.9(10) . . . . ?
C22 C23 C24 C19 1.9(9) . . . . ?
C20 C19 C24 C23 -1.4(7) . . . . ?
C18 C19 C24 C23 179.7(5) . . . . ?
C18 N2 C25 C30 42.2(7) . . . . ?
C18 N2 C25 C26 -142.7(5) . . . . ?
C30 C25 C26 C27 -2.5(8) . . . . ?
N2 C25 C26 C27 -177.8(5) . . . . ?
C25 C26 C27 C28 0.8(10) . . . . ?
C26 C27 C28 C29 1.8(12) . . . . ?
C27 C28 C29 C30 -2.5(11) . . . . ?
C26 C25 C30 C29 1.8(8) . . . . ?
N2 C25 C30 C29 176.8(5) . . . . ?
C28 C29 C30 C25 0.7(10) . . . . ?

_refine_diff_density_max         0.649
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.078

_shelxl_version_number           2013-4



####################################################################### 
# 
# 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_d8v18792_0m
_database_code_depnum_ccdc_archive 'CCDC 1905134'
loop_
_audit_author_name
_audit_author_address
'Zhong Zheng'
;East China Normal University
China
;
_audit_update_record             
;
2019-03-23 deposited with the CCDC.	2020-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H22 N2 O2'
_chemical_formula_weight         454.50

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'

_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                   9.8266(3)
_cell_length_b                   11.0583(3)
_cell_length_c                   12.1317(4)
_cell_angle_alpha                77.5020(10)
_cell_angle_beta                 79.6760(10)
_cell_angle_gamma                69.1700(10)
_cell_volume                     1195.36(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5959
_cell_measurement_theta_min      4.463
_cell_measurement_theta_max      54.044

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_F_000             476
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6660
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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            17427
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.416
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4671
_reflns_number_gt                3344
_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       '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)+(0.1121P)²+0.2131P] 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       0.036(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4671
_refine_ls_number_parameters     318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_ref         0.2007
_refine_ls_wR_factor_gt          0.1766
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001

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
O1 O 0.16820(19) 0.93427(14) 0.56586(14) 0.0632(5) Uani 1 1 d . . . . .
O2 O 0.0512(2) 0.77479(18) 0.84591(16) 0.0807(6) Uani 1 1 d . . . . .
N1 N 0.2028(2) 0.81700(17) 0.35712(15) 0.0524(5) Uani 1 1 d . . . . .
N2 N 0.23480(18) 0.54211(15) 0.57873(14) 0.0430(4) Uani 1 1 d . . . . .
C1 C 0.2247(2) 0.7230(2) 0.29224(18) 0.0533(6) Uani 1 1 d . . . . .
C2 C 0.2290(3) 0.7377(3) 0.1743(2) 0.0679(7) Uani 1 1 d . . . . .
H2 H 0.2162 0.8192 0.1285 0.081 Uiso 1 1 calc R U . . .
C3 C 0.2525(3) 0.6286(3) 0.1287(2) 0.0771(8) Uani 1 1 d . . . . .
H3 H 0.2560 0.6362 0.0505 0.092 Uiso 1 1 calc R U . . .
C4 C 0.2715(3) 0.5064(3) 0.1963(2) 0.0708(7) Uani 1 1 d . . . . .
H4 H 0.2875 0.4341 0.1623 0.085 Uiso 1 1 calc R U . . .
C5 C 0.2671(2) 0.4900(3) 0.31219(19) 0.0571(6) Uani 1 1 d . . . . .
H5 H 0.2799 0.4076 0.3565 0.069 Uiso 1 1 calc R U . . .
C6 C 0.2430(2) 0.5995(2) 0.36243(17) 0.0469(5) Uani 1 1 d . . . . .
C7 C 0.2280(2) 0.62576(19) 0.47546(16) 0.0424(5) Uani 1 1 d . . . . .
C8 C 0.2044(2) 0.75801(19) 0.46977(17) 0.0445(5) Uani 1 1 d . . . . .
C9 C 0.1873(2) 0.81629(19) 0.56825(18) 0.0464(5) Uani 1 1 d . . . . .
C10 C 0.1927(2) 0.72288(19) 0.67270(17) 0.0458(5) Uani 1 1 d . . . . .
C11 C 0.2155(2) 0.59216(19) 0.67676(17) 0.0428(5) Uani 1 1 d . . . . .
C12 C 0.2261(2) 0.49618(19) 0.78476(17) 0.0449(5) Uani 1 1 d . . . . .
C13 C 0.1080(3) 0.4585(3) 0.8367(2) 0.0656(7) Uani 1 1 d . . . . .
H13 H 0.0200 0.4940 0.8048 0.079 Uiso 1 1 calc R U . . .
C14 C 0.1190(3) 0.3679(3) 0.9363(2) 0.0725(7) Uani 1 1 d . . . . .
H14 H 0.0384 0.3431 0.9711 0.087 Uiso 1 1 calc R U . . .
C15 C 0.2472(3) 0.3155(2) 0.9831(2) 0.0664(7) Uani 1 1 d . . . . .
H15 H 0.2545 0.2545 1.0498 0.080 Uiso 1 1 calc R U . . .
C16 C 0.3652(3) 0.3521(3) 0.9326(2) 0.0742(8) Uani 1 1 d . . . . .
H16 H 0.4528 0.3157 0.9650 0.089 Uiso 1 1 calc R U . . .
C17 C 0.3558(3) 0.4432(3) 0.8329(2) 0.0629(6) Uani 1 1 d . . . . .
H17 H 0.4365 0.4683 0.7990 0.076 Uiso 1 1 calc R U . . .
C18 C 0.1596(3) 0.7790(2) 0.78042(19) 0.0556(6) Uani 1 1 d . . . . .
C19 C 0.2588(3) 0.8429(2) 0.80408(19) 0.0609(6) Uani 1 1 d . . . . .
C20 C 0.2049(4) 0.9347(3) 0.8766(2) 0.0891(10) Uani 1 1 d . . . . .
H20 H 0.1082 0.9558 0.9098 0.107 Uiso 1 1 calc R U . . .
C21 C 0.2966(6) 0.9947(4) 0.8992(3) 0.1168(15) Uani 1 1 d . . . . .
H21 H 0.2604 1.0573 0.9468 0.140 Uiso 1 1 calc R U . . .
C22 C 0.4395(6) 0.9631(4) 0.8523(4) 0.1161(14) Uani 1 1 d . . . . .
H22 H 0.5001 1.0036 0.8687 0.139 Uiso 1 1 calc R U . . .
C23 C 0.4932(4) 0.8725(3) 0.7817(3) 0.0960(10) Uani 1 1 d . . . . .
H23 H 0.5906 0.8504 0.7501 0.115 Uiso 1 1 calc R U . . .
C24 C 0.4022(3) 0.8135(3) 0.7571(2) 0.0726(7) Uani 1 1 d . . . . .
H24 H 0.4388 0.7527 0.7077 0.087 Uiso 1 1 calc R U . . .
C25 C 0.2654(2) 0.40413(19) 0.57925(17) 0.0436(5) Uani 1 1 d . . . . .
C26 C 0.4083(2) 0.3229(2) 0.5675(2) 0.0543(6) Uani 1 1 d . . . . .
H26 H 0.4846 0.3553 0.5641 0.065 Uiso 1 1 calc R U . . .
C27 C 0.4376(3) 0.1932(2) 0.5610(2) 0.0651(7) Uani 1 1 d . . . . .
H27 H 0.5342 0.1377 0.5525 0.078 Uiso 1 1 calc R U . . .
C28 C 0.3248(3) 0.1453(2) 0.5670(2) 0.0654(7) Uani 1 1 d . . . . .
H28 H 0.3453 0.0576 0.5624 0.078 Uiso 1 1 calc R U . . .
C29 C 0.1820(3) 0.2262(2) 0.5796(2) 0.0674(7) Uani 1 1 d . . . . .
H29 H 0.1059 0.1934 0.5839 0.081 Uiso 1 1 calc R U . . .
C30 C 0.1517(2) 0.3568(2) 0.5858(2) 0.0589(6) Uani 1 1 d . . . . .
H30 H 0.0552 0.4122 0.5944 0.071 Uiso 1 1 calc R U . . .
C31 C 0.1775(3) 0.9556(2) 0.3133(2) 0.0756(8) Uani 1 1 d . . . . .
H31A H 0.2630 0.9662 0.2656 0.113 Uiso 1 1 calc R U . . .
H31B H 0.1574 1.0025 0.3756 0.113 Uiso 1 1 calc R U . . .
H31C H 0.0953 0.9896 0.2699 0.113 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
O1 C9 1.245(2) . ?
O2 C18 1.219(3) . ?
N1 C1 1.371(3) . ?
N1 C8 1.381(3) . ?
N1 C31 1.455(3) . ?
N2 C11 1.373(3) . ?
N2 C7 1.384(2) . ?
N2 C25 1.445(2) . ?
C1 C2 1.399(3) . ?
C1 C6 1.414(3) . ?
C2 C3 1.363(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.399(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.434(3) . ?
C7 C8 1.385(3) . ?
C8 C9 1.434(3) . ?
C9 C10 1.447(3) . ?
C10 C11 1.373(3) . ?
C10 C18 1.501(3) . ?
C11 C12 1.491(3) . ?
C12 C13 1.374(3) . ?
C12 C17 1.377(3) . ?
C13 C14 1.386(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.357(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.362(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.390(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.486(3) . ?
C19 C24 1.372(4) . ?
C19 C20 1.387(4) . ?
C20 C21 1.384(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.367(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.360(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.383(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.373(3) . ?
C25 C30 1.377(3) . ?
C26 C27 1.377(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.373(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.372(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.382(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 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
C1 N1 C8 108.33(17) . . ?
C1 N1 C31 125.06(19) . . ?
C8 N1 C31 126.6(2) . . ?
C11 N2 C7 119.11(16) . . ?
C11 N2 C25 122.28(16) . . ?
C7 N2 C25 118.59(16) . . ?
N1 C1 C2 128.6(2) . . ?
N1 C1 C6 110.07(19) . . ?
C2 C1 C6 121.4(2) . . ?
C3 C2 C1 117.8(3) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 121.6(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 121.5(3) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 118.7(2) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C1 119.0(2) . . ?
C5 C6 C7 136.6(2) . . ?
C1 C6 C7 104.41(18) . . ?
N2 C7 C8 120.99(18) . . ?
N2 C7 C6 130.27(18) . . ?
C8 C7 C6 108.74(18) . . ?
N1 C8 C7 108.43(18) . . ?
N1 C8 C9 128.63(18) . . ?
C7 C8 C9 122.93(18) . . ?
O1 C9 C8 124.49(19) . . ?
O1 C9 C10 122.94(19) . . ?
C8 C9 C10 112.57(17) . . ?
C11 C10 C9 123.68(19) . . ?
C11 C10 C18 120.36(18) . . ?
C9 C10 C18 115.79(17) . . ?
C10 C11 N2 120.70(18) . . ?
C10 C11 C12 123.05(18) . . ?
N2 C11 C12 116.22(17) . . ?
C13 C12 C17 119.3(2) . . ?
C13 C12 C11 120.7(2) . . ?
C17 C12 C11 120.02(19) . . ?
C12 C13 C14 120.5(2) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.1(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 120.6(2) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C12 C17 C16 119.5(2) . . ?
C12 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
O2 C18 C19 120.7(2) . . ?
O2 C18 C10 120.3(2) . . ?
C19 C18 C10 118.94(19) . . ?
C24 C19 C20 118.9(3) . . ?
C24 C19 C18 122.2(2) . . ?
C20 C19 C18 118.9(3) . . ?
C19 C20 C21 119.3(4) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 120.9(3) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 119.6(4) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C19 C24 C23 121.3(3) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C26 C25 C30 120.70(19) . . ?
C26 C25 N2 119.38(17) . . ?
C30 C25 N2 119.84(18) . . ?
C25 C26 C27 119.42(19) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C28 C27 C26 120.2(2) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 120.4(2) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 119.8(2) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C25 C30 C29 119.5(2) . . ?
C25 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
N1 C31 H31A 109.5 . . ?
N1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
C8 N1 C1 C2 178.8(2) . . . . ?
C31 N1 C1 C2 0.7(4) . . . . ?
C8 N1 C1 C6 -0.8(2) . . . . ?
C31 N1 C1 C6 -178.9(2) . . . . ?
N1 C1 C2 C3 -180.0(2) . . . . ?
C6 C1 C2 C3 -0.5(3) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C4 C5 C6 C1 -0.3(3) . . . . ?
C4 C5 C6 C7 178.6(2) . . . . ?
N1 C1 C6 C5 -179.84(18) . . . . ?
C2 C1 C6 C5 0.6(3) . . . . ?
N1 C1 C6 C7 0.9(2) . . . . ?
C2 C1 C6 C7 -178.6(2) . . . . ?
C11 N2 C7 C8 1.0(3) . . . . ?
C25 N2 C7 C8 -177.62(16) . . . . ?
C11 N2 C7 C6 -179.46(18) . . . . ?
C25 N2 C7 C6 2.0(3) . . . . ?
C5 C6 C7 N2 0.6(4) . . . . ?
C1 C6 C7 N2 179.58(19) . . . . ?
C5 C6 C7 C8 -179.8(2) . . . . ?
C1 C6 C7 C8 -0.8(2) . . . . ?
C1 N1 C8 C7 0.2(2) . . . . ?
C31 N1 C8 C7 178.3(2) . . . . ?
C1 N1 C8 C9 179.49(19) . . . . ?
C31 N1 C8 C9 -2.4(3) . . . . ?
N2 C7 C8 N1 -179.96(16) . . . . ?
C6 C7 C8 N1 0.4(2) . . . . ?
N2 C7 C8 C9 0.7(3) . . . . ?
C6 C7 C8 C9 -178.94(17) . . . . ?
N1 C8 C9 O1 -0.3(3) . . . . ?
C7 C8 C9 O1 178.84(19) . . . . ?
N1 C8 C9 C10 178.95(18) . . . . ?
C7 C8 C9 C10 -1.9(3) . . . . ?
O1 C9 C10 C11 -179.13(19) . . . . ?
C8 C9 C10 C11 1.6(3) . . . . ?
O1 C9 C10 C18 5.6(3) . . . . ?
C8 C9 C10 C18 -173.71(18) . . . . ?
C9 C10 C11 N2 -0.1(3) . . . . ?
C18 C10 C11 N2 175.01(18) . . . . ?
C9 C10 C11 C12 177.76(18) . . . . ?
C18 C10 C11 C12 -7.2(3) . . . . ?
C7 N2 C11 C10 -1.3(3) . . . . ?
C25 N2 C11 C10 177.25(17) . . . . ?
C7 N2 C11 C12 -179.23(16) . . . . ?
C25 N2 C11 C12 -0.7(3) . . . . ?
C10 C11 C12 C13 99.5(3) . . . . ?
N2 C11 C12 C13 -82.6(3) . . . . ?
C10 C11 C12 C17 -81.2(3) . . . . ?
N2 C11 C12 C17 96.8(2) . . . . ?
C17 C12 C13 C14 -0.2(4) . . . . ?
C11 C12 C13 C14 179.2(2) . . . . ?
C12 C13 C14 C15 -0.2(4) . . . . ?
C13 C14 C15 C16 0.2(4) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C13 C12 C17 C16 0.5(4) . . . . ?
C11 C12 C17 C16 -178.9(2) . . . . ?
C15 C16 C17 C12 -0.4(4) . . . . ?
C11 C10 C18 O2 -60.6(3) . . . . ?
C9 C10 C18 O2 114.9(2) . . . . ?
C11 C10 C18 C19 121.1(2) . . . . ?
C9 C10 C18 C19 -63.4(3) . . . . ?
O2 C18 C19 C24 157.7(2) . . . . ?
C10 C18 C19 C24 -24.0(3) . . . . ?
O2 C18 C19 C20 -22.0(4) . . . . ?
C10 C18 C19 C20 156.4(2) . . . . ?
C24 C19 C20 C21 0.3(4) . . . . ?
C18 C19 C20 C21 180.0(3) . . . . ?
C19 C20 C21 C22 -1.0(5) . . . . ?
C20 C21 C22 C23 0.6(6) . . . . ?
C21 C22 C23 C24 0.5(6) . . . . ?
C20 C19 C24 C23 0.7(4) . . . . ?
C18 C19 C24 C23 -178.9(2) . . . . ?
C22 C23 C24 C19 -1.1(5) . . . . ?
C11 N2 C25 C26 -91.9(2) . . . . ?
C7 N2 C25 C26 86.7(2) . . . . ?
C11 N2 C25 C30 91.3(2) . . . . ?
C7 N2 C25 C30 -90.2(2) . . . . ?
C30 C25 C26 C27 0.8(4) . . . . ?
N2 C25 C26 C27 -176.0(2) . . . . ?
C25 C26 C27 C28 -0.5(4) . . . . ?
C26 C27 C28 C29 0.0(4) . . . . ?
C27 C28 C29 C30 0.3(4) . . . . ?
C26 C25 C30 C29 -0.5(4) . . . . ?
N2 C25 C30 C29 176.2(2) . . . . ?
C28 C29 C30 C25 0.0(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C31 H31B O1 0.96 2.28 3.009(3) 132.3 .

_refine_diff_density_max         0.236
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.060

_shelxl_version_number           2013-4



