# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_d8v17558_0m
_database_code_depnum_ccdc_archive 'CCDC 1584674'
loop_
_audit_author_name
_audit_author_address
'Min Shi' 'Shanghai Institute of Organic Chemistry'
_audit_update_record             
;
2017-11-09 deposited with the CCDC.	2019-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H29 N'
_chemical_formula_weight         511.63

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                   9.6240(3)
_cell_length_b                   12.1733(4)
_cell_length_c                   13.1933(4)
_cell_angle_alpha                73.4150(10)
_cell_angle_beta                 72.8760(10)
_cell_angle_gamma                78.7710(10)
_cell_volume                     1405.32(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      4.842
_cell_measurement_theta_max      54.768

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.209
_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          0.120
_exptl_absorpt_coefficient_mu    0.069
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6444
_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            38497
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.565
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5502
_reflns_number_gt                4290
_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)+(0.0453P)²+0.2871P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.029(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5502
_refine_ls_number_parameters     366
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1136
_refine_ls_wR_factor_gt          0.1013
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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 0.61846(15) 0.07526(11) 0.43070(12) 0.0584(4) Uani 1 1 d . . . . .
C1 C 0.65134(16) 0.13298(12) 0.49441(12) 0.0502(4) Uani 1 1 d . . . . .
C2 C 0.71828(19) 0.09192(15) 0.58059(14) 0.0646(4) Uani 1 1 d . . . . .
H2 H 0.7460 0.0135 0.6057 0.077 Uiso 1 1 calc R U . . .
C3 C 0.7415(2) 0.17180(17) 0.62678(14) 0.0726(5) Uani 1 1 d . . . . .
H3 H 0.7865 0.1472 0.6842 0.087 Uiso 1 1 calc R U . . .
C4 C 0.6990(2) 0.28955(17) 0.58947(14) 0.0711(5) Uani 1 1 d . . . . .
H4 H 0.7160 0.3417 0.6228 0.085 Uiso 1 1 calc R U . . .
C5 C 0.63258(18) 0.32988(14) 0.50462(13) 0.0581(4) Uani 1 1 d . . . . .
H5 H 0.6050 0.4085 0.4804 0.070 Uiso 1 1 calc R U . . .
C6 C 0.60733(14) 0.25082(12) 0.45556(11) 0.0444(3) Uani 1 1 d . . . . .
C7 C 0.54335(14) 0.26148(11) 0.36699(11) 0.0422(3) Uani 1 1 d . . . . .
C8 C 0.55335(16) 0.15260(12) 0.35534(13) 0.0514(4) Uani 1 1 d . . . . .
H8 H 0.5207 0.1335 0.3036 0.062 Uiso 1 1 calc R U . . .
C9 C 0.49179(14) 0.37138(11) 0.29649(10) 0.0399(3) Uani 1 1 d . . . . .
C10 C 0.59989(14) 0.44330(12) 0.22231(11) 0.0430(3) Uani 1 1 d . . . . .
C11 C 0.75133(15) 0.40890(14) 0.21521(12) 0.0522(4) Uani 1 1 d . . . . .
H11 H 0.7805 0.3402 0.2612 0.063 Uiso 1 1 calc R U . . .
C12 C 0.85468(17) 0.47401(17) 0.14274(14) 0.0651(5) Uani 1 1 d . . . . .
H12 H 0.9533 0.4491 0.1391 0.078 Uiso 1 1 calc R U . . .
C13 C 0.8139(2) 0.57763(17) 0.07407(15) 0.0712(5) Uani 1 1 d . . . . .
H13 H 0.8852 0.6224 0.0256 0.085 Uiso 1 1 calc R U . . .
C14 C 0.67005(19) 0.61374(15) 0.07754(13) 0.0612(4) Uani 1 1 d . . . . .
H14 H 0.6445 0.6826 0.0302 0.073 Uiso 1 1 calc R U . . .
C15 C 0.55812(15) 0.54877(12) 0.15160(11) 0.0458(3) Uani 1 1 d . . . . .
C16 C 0.40665(16) 0.58445(11) 0.15460(11) 0.0445(3) Uani 1 1 d . . . . .
C17 C 0.30612(15) 0.51448(11) 0.22645(11) 0.0422(3) Uani 1 1 d . . . . .
C18 C 0.34696(14) 0.40890(11) 0.29746(10) 0.0387(3) Uani 1 1 d . . . . .
C19 C 0.20955(14) 0.35116(11) 0.36717(11) 0.0407(3) Uani 1 1 d . . . . .
C20 C 0.08983(15) 0.45854(12) 0.35898(12) 0.0500(4) Uani 1 1 d . . . . .
H20A H -0.0045 0.4352 0.3672 0.060 Uiso 1 1 calc R U . . .
H20B H 0.0806 0.4982 0.4152 0.060 Uiso 1 1 calc R U . . .
C21 C 0.14258(16) 0.53626(13) 0.24573(13) 0.0526(4) Uani 1 1 d . . . . .
H21A H 0.1111 0.5149 0.1913 0.063 Uiso 1 1 calc R U . . .
H21B H 0.1071 0.6167 0.2447 0.063 Uiso 1 1 calc R U . . .
C22 C 0.21166(14) 0.29966(12) 0.48769(11) 0.0436(3) Uani 1 1 d . . . . .
C23 C 0.16915(19) 0.19348(13) 0.54905(13) 0.0586(4) Uani 1 1 d . . . . .
H23 H 0.1418 0.1460 0.5159 0.070 Uiso 1 1 calc R U . . .
C24 C 0.1664(2) 0.15633(15) 0.65906(14) 0.0767(5) Uani 1 1 d . . . . .
H24 H 0.1363 0.0848 0.6988 0.092 Uiso 1 1 calc R U . . .
C25 C 0.2076(2) 0.22352(16) 0.70999(14) 0.0741(5) Uani 1 1 d . . . . .
H25 H 0.2060 0.1980 0.7838 0.089 Uiso 1 1 calc R U . . .
C26 C 0.2514(2) 0.32901(16) 0.65068(14) 0.0658(5) Uani 1 1 d . . . . .
H26 H 0.2802 0.3754 0.6841 0.079 Uiso 1 1 calc R U . . .
C27 C 0.25252(17) 0.36604(14) 0.54163(12) 0.0551(4) Uani 1 1 d . . . . .
H27 H 0.2817 0.4380 0.5027 0.066 Uiso 1 1 calc R U . . .
C28 C 0.17856(14) 0.26625(11) 0.31196(11) 0.0415(3) Uani 1 1 d . . . . .
C29 C 0.27785(16) 0.23284(12) 0.22293(11) 0.0474(3) Uani 1 1 d . . . . .
H29 H 0.3680 0.2614 0.1958 0.057 Uiso 1 1 calc R U . . .
C30 C 0.24609(18) 0.15798(13) 0.17334(12) 0.0555(4) Uani 1 1 d . . . . .
H30 H 0.3155 0.1361 0.1144 0.067 Uiso 1 1 calc R U . . .
C31 C 0.11292(18) 0.11581(13) 0.21053(13) 0.0580(4) Uani 1 1 d . . . . .
H31 H 0.0916 0.0657 0.1771 0.070 Uiso 1 1 calc R U . . .
C32 C 0.01181(17) 0.14878(14) 0.29793(14) 0.0588(4) Uani 1 1 d . . . . .
H32 H -0.0786 0.1206 0.3239 0.071 Uiso 1 1 calc R U . . .
C33 C 0.04311(15) 0.22315(12) 0.34739(13) 0.0509(4) Uani 1 1 d . . . . .
H33 H -0.0274 0.2453 0.4057 0.061 Uiso 1 1 calc R U . . .
C34 C 0.35784(18) 0.69487(12) 0.08222(11) 0.0520(4) Uani 1 1 d . . . . .
C35 C 0.3804(2) 0.80112(14) 0.09008(14) 0.0688(5) Uani 1 1 d . . . . .
H35 H 0.4287 0.8044 0.1405 0.083 Uiso 1 1 calc R U . . .
C36 C 0.3309(3) 0.90250(16) 0.02289(18) 0.0924(7) Uani 1 1 d . . . . .
H36 H 0.3463 0.9733 0.0287 0.111 Uiso 1 1 calc R U . . .
C37 C 0.2598(3) 0.89908(19) -0.05168(19) 0.1060(8) Uani 1 1 d . . . . .
H37 H 0.2268 0.9673 -0.0963 0.127 Uiso 1 1 calc R U . . .
C38 C 0.2375(3) 0.79530(18) -0.06036(17) 0.0968(7) Uani 1 1 d . . . . .
H38 H 0.1894 0.7928 -0.1112 0.116 Uiso 1 1 calc R U . . .
C39 C 0.2860(2) 0.69395(15) 0.00583(14) 0.0700(5) Uani 1 1 d . . . . .
H39 H 0.2701 0.6238 -0.0010 0.084 Uiso 1 1 calc R U . . .
H1 H 0.628(2) 0.0020(16) 0.4402(15) 0.077(6) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C8 1.368(2) . ?
N1 C1 1.371(2) . ?
N1 H1 0.855(18) . ?
C1 C2 1.392(2) . ?
C1 C6 1.4041(19) . ?
C2 C3 1.367(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.397(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.4378(19) . ?
C7 C8 1.3592(19) . ?
C7 C9 1.4846(18) . ?
C8 H8 0.9300 . ?
C9 C18 1.3771(18) . ?
C9 C10 1.4397(18) . ?
C10 C15 1.420(2) . ?
C10 C11 1.4187(19) . ?
C11 C12 1.359(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.389(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.360(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.418(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.430(2) . ?
C16 C17 1.3712(19) . ?
C16 C34 1.4916(19) . ?
C17 C18 1.4202(18) . ?
C17 C21 1.5008(19) . ?
C18 C19 1.5380(17) . ?
C19 C28 1.5382(18) . ?
C19 C22 1.5384(19) . ?
C19 C20 1.5666(18) . ?
C20 C21 1.523(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.381(2) . ?
C22 C27 1.389(2) . ?
C23 C24 1.385(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.369(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.372(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.377(2) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.3851(19) . ?
C28 C33 1.4002(19) . ?
C29 C30 1.385(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.374(2) . ?
C30 H30 0.9300 . ?
C31 C32 1.374(2) . ?
C31 H31 0.9300 . ?
C32 C33 1.377(2) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C39 1.383(2) . ?
C34 C35 1.389(2) . ?
C35 C36 1.390(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.367(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.363(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.380(2) . ?
C38 H38 0.9300 . ?
C39 H39 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
C8 N1 C1 109.35(12) . . ?
C8 N1 H1 124.3(13) . . ?
C1 N1 H1 126.0(12) . . ?
N1 C1 C2 130.46(14) . . ?
N1 C1 C6 106.98(13) . . ?
C2 C1 C6 122.54(15) . . ?
C3 C2 C1 117.19(16) . . ?
C3 C2 H2 121.4 . . ?
C1 C2 H2 121.4 . . ?
C2 C3 C4 121.36(16) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 121.38(17) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 118.79(15) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C1 118.74(13) . . ?
C5 C6 C7 133.84(13) . . ?
C1 C6 C7 107.42(12) . . ?
C8 C7 C6 106.06(12) . . ?
C8 C7 C9 127.76(13) . . ?
C6 C7 C9 125.90(12) . . ?
C7 C8 N1 110.17(14) . . ?
C7 C8 H8 124.9 . . ?
N1 C8 H8 124.9 . . ?
C18 C9 C10 117.87(12) . . ?
C18 C9 C7 124.13(11) . . ?
C10 C9 C7 118.01(11) . . ?
C15 C10 C11 118.17(13) . . ?
C15 C10 C9 120.87(12) . . ?
C11 C10 C9 120.93(13) . . ?
C12 C11 C10 121.48(15) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 120.42(16) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 120.16(15) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 121.54(16) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C10 118.23(14) . . ?
C14 C15 C16 122.15(14) . . ?
C10 C15 C16 119.60(12) . . ?
C17 C16 C15 118.24(12) . . ?
C17 C16 C34 120.37(13) . . ?
C15 C16 C34 121.39(12) . . ?
C16 C17 C18 122.51(12) . . ?
C16 C17 C21 127.31(12) . . ?
C18 C17 C21 110.14(11) . . ?
C9 C18 C17 120.91(12) . . ?
C9 C18 C19 129.32(11) . . ?
C17 C18 C19 109.77(11) . . ?
C18 C19 C28 110.69(10) . . ?
C18 C19 C22 113.34(10) . . ?
C28 C19 C22 114.12(10) . . ?
C18 C19 C20 100.07(10) . . ?
C28 C19 C20 108.29(11) . . ?
C22 C19 C20 109.29(11) . . ?
C21 C20 C19 105.42(11) . . ?
C21 C20 H20A 110.7 . . ?
C19 C20 H20A 110.7 . . ?
C21 C20 H20B 110.7 . . ?
C19 C20 H20B 110.7 . . ?
H20A C20 H20B 108.8 . . ?
C17 C21 C20 102.79(11) . . ?
C17 C21 H21A 111.2 . . ?
C20 C21 H21A 111.2 . . ?
C17 C21 H21B 111.2 . . ?
C20 C21 H21B 111.2 . . ?
H21A C21 H21B 109.1 . . ?
C23 C22 C27 116.65(14) . . ?
C23 C22 C19 124.91(13) . . ?
C27 C22 C19 118.37(12) . . ?
C22 C23 C24 121.22(16) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 120.84(16) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 119.10(16) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C25 C26 C27 119.85(16) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C22 122.35(15) . . ?
C26 C27 H27 118.8 . . ?
C22 C27 H27 118.8 . . ?
C29 C28 C33 116.71(13) . . ?
C29 C28 C19 122.72(12) . . ?
C33 C28 C19 120.50(12) . . ?
C30 C29 C28 121.58(13) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C31 C30 C29 120.54(14) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C30 118.99(14) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
C31 C32 C33 120.58(14) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C28 121.57(14) . . ?
C32 C33 H33 119.2 . . ?
C28 C33 H33 119.2 . . ?
C39 C34 C35 117.97(15) . . ?
C39 C34 C16 120.35(13) . . ?
C35 C34 C16 121.68(14) . . ?
C34 C35 C36 120.22(19) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C37 C36 C35 120.58(19) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C36 119.72(19) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C38 C39 120.3(2) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C34 121.18(18) . . ?
C38 C39 H39 119.4 . . ?
C34 C39 H39 119.4 . . ?

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 -179.59(16) . . . . ?
C8 N1 C1 C6 -1.13(16) . . . . ?
N1 C1 C2 C3 177.74(16) . . . . ?
C6 C1 C2 C3 -0.5(2) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C4 C5 C6 C1 -0.3(2) . . . . ?
C4 C5 C6 C7 -179.48(16) . . . . ?
N1 C1 C6 C5 -178.14(13) . . . . ?
C2 C1 C6 C5 0.5(2) . . . . ?
N1 C1 C6 C7 1.25(15) . . . . ?
C2 C1 C6 C7 179.87(14) . . . . ?
C5 C6 C7 C8 178.33(16) . . . . ?
C1 C6 C7 C8 -0.92(15) . . . . ?
C5 C6 C7 C9 4.0(2) . . . . ?
C1 C6 C7 C9 -175.24(12) . . . . ?
C6 C7 C8 N1 0.24(16) . . . . ?
C9 C7 C8 N1 174.42(13) . . . . ?
C1 N1 C8 C7 0.56(17) . . . . ?
C8 C7 C9 C18 75.41(19) . . . . ?
C6 C7 C9 C18 -111.49(16) . . . . ?
C8 C7 C9 C10 -104.51(16) . . . . ?
C6 C7 C9 C10 68.58(17) . . . . ?
C18 C9 C10 C15 -0.76(19) . . . . ?
C7 C9 C10 C15 179.17(12) . . . . ?
C18 C9 C10 C11 -178.61(12) . . . . ?
C7 C9 C10 C11 1.32(19) . . . . ?
C15 C10 C11 C12 -0.3(2) . . . . ?
C9 C10 C11 C12 177.59(14) . . . . ?
C10 C11 C12 C13 0.8(2) . . . . ?
C11 C12 C13 C14 -1.2(3) . . . . ?
C12 C13 C14 C15 1.1(3) . . . . ?
C13 C14 C15 C10 -0.6(2) . . . . ?
C13 C14 C15 C16 -178.68(15) . . . . ?
C11 C10 C15 C14 0.2(2) . . . . ?
C9 C10 C15 C14 -177.71(13) . . . . ?
C11 C10 C15 C16 178.34(12) . . . . ?
C9 C10 C15 C16 0.4(2) . . . . ?
C14 C15 C16 C17 177.95(13) . . . . ?
C10 C15 C16 C17 -0.11(19) . . . . ?
C14 C15 C16 C34 -2.3(2) . . . . ?
C10 C15 C16 C34 179.67(12) . . . . ?
C15 C16 C17 C18 0.1(2) . . . . ?
C34 C16 C17 C18 -179.64(12) . . . . ?
C15 C16 C17 C21 178.03(13) . . . . ?
C34 C16 C17 C21 -1.8(2) . . . . ?
C10 C9 C18 C17 0.79(19) . . . . ?
C7 C9 C18 C17 -179.13(12) . . . . ?
C10 C9 C18 C19 -179.91(12) . . . . ?
C7 C9 C18 C19 0.2(2) . . . . ?
C16 C17 C18 C9 -0.5(2) . . . . ?
C21 C17 C18 C9 -178.71(12) . . . . ?
C16 C17 C18 C19 -179.93(12) . . . . ?
C21 C17 C18 C19 1.86(15) . . . . ?
C9 C18 C19 C28 -86.76(16) . . . . ?
C17 C18 C19 C28 92.61(12) . . . . ?
C9 C18 C19 C22 42.94(18) . . . . ?
C17 C18 C19 C22 -137.70(11) . . . . ?
C9 C18 C19 C20 159.18(13) . . . . ?
C17 C18 C19 C20 -21.46(13) . . . . ?
C18 C19 C20 C21 32.95(14) . . . . ?
C28 C19 C20 C21 -82.93(13) . . . . ?
C22 C19 C20 C21 152.20(12) . . . . ?
C16 C17 C21 C20 -158.72(14) . . . . ?
C18 C17 C21 C20 19.39(15) . . . . ?
C19 C20 C21 C17 -32.63(15) . . . . ?
C18 C19 C22 C23 -137.21(14) . . . . ?
C28 C19 C22 C23 -9.28(19) . . . . ?
C20 C19 C22 C23 112.12(15) . . . . ?
C18 C19 C22 C27 46.00(16) . . . . ?
C28 C19 C22 C27 173.94(12) . . . . ?
C20 C19 C22 C27 -64.67(15) . . . . ?
C27 C22 C23 C24 0.6(2) . . . . ?
C19 C22 C23 C24 -176.24(15) . . . . ?
C22 C23 C24 C25 -0.8(3) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
C24 C25 C26 C27 0.4(3) . . . . ?
C25 C26 C27 C22 -0.5(3) . . . . ?
C23 C22 C27 C26 0.0(2) . . . . ?
C19 C22 C27 C26 177.09(14) . . . . ?
C18 C19 C28 C29 11.01(17) . . . . ?
C22 C19 C28 C29 -118.28(14) . . . . ?
C20 C19 C28 C29 119.77(14) . . . . ?
C18 C19 C28 C33 -165.88(12) . . . . ?
C22 C19 C28 C33 64.84(16) . . . . ?
C20 C19 C28 C33 -57.11(16) . . . . ?
C33 C28 C29 C30 -1.7(2) . . . . ?
C19 C28 C29 C30 -178.71(13) . . . . ?
C28 C29 C30 C31 1.0(2) . . . . ?
C29 C30 C31 C32 -0.2(2) . . . . ?
C30 C31 C32 C33 0.2(2) . . . . ?
C31 C32 C33 C28 -1.0(2) . . . . ?
C29 C28 C33 C32 1.7(2) . . . . ?
C19 C28 C33 C32 178.76(13) . . . . ?
C17 C16 C34 C39 -62.1(2) . . . . ?
C15 C16 C34 C39 118.12(17) . . . . ?
C17 C16 C34 C35 116.83(17) . . . . ?
C15 C16 C34 C35 -62.9(2) . . . . ?
C39 C34 C35 C36 0.3(3) . . . . ?
C16 C34 C35 C36 -178.69(16) . . . . ?
C34 C35 C36 C37 -0.1(3) . . . . ?
C35 C36 C37 C38 -0.1(4) . . . . ?
C36 C37 C38 C39 0.1(4) . . . . ?
C37 C38 C39 C34 0.1(4) . . . . ?
C35 C34 C39 C38 -0.3(3) . . . . ?
C16 C34 C39 C38 178.72(18) . . . . ?

_refine_diff_density_max         0.158
_refine_diff_density_min         -0.134
_refine_diff_density_rms         0.028

_shelxl_version_number           2013-4



