# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_bp3sa_g_0m
_database_code_depnum_ccdc_archive 'CCDC 1581638'
loop_
_audit_author_name
_audit_author_address
'  Bo Shao' 'Jilin University'
_audit_update_record             
;
2017-10-24 deposited with the CCDC.	2019-02-13 downloaded from the CCDC.
;
_audit_creation_date             2017-06-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        C-1
_chemical_formula_moiety         'C40 H28 N2'
_chemical_formula_sum            'C40 H28 N2'
_chemical_formula_weight         536.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.4994(3)
_cell_length_b                   9.8382(3)
_cell_length_c                   16.5464(5)
_cell_angle_alpha                95.7040(10)
_cell_angle_beta                 102.5990(10)
_cell_angle_gamma                110.0320(10)
_cell_volume                     1392.04(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1432
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.574
_cell_measurement_theta_min      2.928
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_unetI/netI     0.0753
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30869
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.977
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3326
_reflns_number_total             6359
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6359
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1437
_refine_ls_R_factor_gt           0.0650
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0590P)²+0.2168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1589
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C34(H003), C19(H006), C33(H008), C32(H00B), C22(H00C), C25(H00E), C29(H00J),
 C31(H00K), C28(H00L), C11(H00M), C10(H00O), C13(H00P), C23(H00Q), C12(H00R),
 C7(H00S), C16(H00T), C24(H00V), C8(H00W), C17(H00X), C18(H00Y), C5(H00Z),
 C3(H010), C40(H011), C37(H012), C2(H013), C1(H014), C38(H015), C39(H016)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C001 C 0.5556(2) 0.8938(2) 0.74443(13) 0.0340(5) Uani 1 1 d . . . . .
C002 C 0.4799(2) 0.6384(2) 0.76200(13) 0.0353(5) Uani 1 1 d . . . . .
C003 C 0.7303(3) 0.9916(2) 1.18457(14) 0.0413(6) Uani 1 1 d . . . . .
H003 H 0.6886 1.0267 1.2240 0.050 Uiso 1 1 calc R . . . .
C004 C 0.3814(3) 0.6949(2) 0.62406(13) 0.0364(5) Uani 1 1 d . . . . .
C005 C 0.7021(3) 0.8906(2) 1.04036(13) 0.0373(5) Uani 1 1 d . . . . .
C006 C 0.6366(3) 1.0485(2) 0.77567(14) 0.0410(6) Uani 1 1 d . . . . .
H006 H 0.6967 1.0811 0.8314 0.049 Uiso 1 1 calc R . . . .
C007 C 0.4629(3) 0.8463(2) 0.65855(13) 0.0367(5) Uani 1 1 d . . . . .
C008 C 0.6430(3) 0.9410(2) 1.10176(14) 0.0440(6) Uani 1 1 d . . . . .
H008 H 0.5427 0.9406 1.0867 0.053 Uiso 1 1 calc R . . . .
C009 C 0.3908(3) 0.5898(2) 0.67468(13) 0.0356(5) Uani 1 1 d . . . . .
C00A C 0.1988(3) 0.5316(2) 0.38436(13) 0.0391(5) Uani 1 1 d . . . . .
C00B C 0.9383(3) 0.9398(2) 1.14864(14) 0.0437(6) Uani 1 1 d . . . . .
H00B H 1.0377 0.9380 1.1639 0.052 Uiso 1 1 calc R . . . .
C00C C 0.3129(3) 0.4352(2) 0.64360(14) 0.0426(6) Uani 1 1 d . . . . .
H00C H 0.2533 0.4019 0.5878 0.051 Uiso 1 1 calc R . . . .
C00D C -0.0746(3) 0.4193(2) 0.12548(13) 0.0413(6) Uani 1 1 d . . . . .
C00E C 0.4836(3) 0.5278(2) 0.81134(14) 0.0450(6) Uani 1 1 d . . . . .
H00E H 0.5390 0.5565 0.8680 0.054 Uiso 1 1 calc R . . . .
C00F C 0.5611(2) 0.7896(2) 0.79573(13) 0.0363(5) Uani 1 1 d . . . . .
C00G C 0.8795(3) 0.9912(2) 1.21022(13) 0.0366(5) Uani 1 1 d . . . . .
C00H C 0.9709(3) 1.0377(2) 1.30004(13) 0.0417(6) Uani 1 1 d . . . . .
N00I N -0.1810(3) 0.2573(2) -0.01087(13) 0.0665(7) Uani 1 1 d . . . . .
C00J C 0.6066(3) 0.8394(2) 0.95215(14) 0.0446(6) Uani 1 1 d . . . . .
H00J H 0.4992 0.8029 0.9435 0.053 Uiso 1 1 calc R . . . .
C00K C 0.8517(3) 0.8915(2) 1.06543(14) 0.0444(6) Uani 1 1 d . . . . .
H00K H 0.8943 0.8590 1.0255 0.053 Uiso 1 1 calc R . . . .
C00L C 0.6575(3) 0.8401(2) 0.88485(13) 0.0419(6) Uani 1 1 d . . . . .
H00L H 0.7649 0.8757 0.8936 0.050 Uiso 1 1 calc R . . . .
C00M C 0.1476(3) 0.4161(2) 0.23953(14) 0.0450(6) Uani 1 1 d . . . . .
H00M H 0.1751 0.3641 0.1997 0.054 Uiso 1 1 calc R . . . .
C00N C 0.0190(3) 0.4533(2) 0.21442(13) 0.0392(5) Uani 1 1 d . . . . .
C00O C 0.2359(3) 0.4545(2) 0.32235(14) 0.0462(6) Uani 1 1 d . . . . .
H00O H 0.3220 0.4283 0.3371 0.055 Uiso 1 1 calc R . . . .
C00P C 0.2815(3) 0.6509(2) 0.53598(13) 0.0425(6) Uani 1 1 d . . . . .
H00P H 0.1982 0.6818 0.5251 0.051 Uiso 1 1 calc R . . . .
C00Q C 0.3232(3) 0.3358(2) 0.69302(15) 0.0494(6) Uani 1 1 d . . . . .
H00Q H 0.2732 0.2356 0.6705 0.059 Uiso 1 1 calc R . . . .
C00R C 0.2972(3) 0.5733(2) 0.47175(13) 0.0444(6) Uani 1 1 d . . . . .
H00R H 0.3796 0.5412 0.4827 0.053 Uiso 1 1 calc R . . . .
C00S C -0.0189(3) 0.5291(3) 0.27682(14) 0.0494(6) Uani 1 1 d . . . . .
H00S H -0.1054 0.5547 0.2621 0.059 Uiso 1 1 calc R . . . .
C00T C 0.4582(3) 0.9572(2) 0.60961(14) 0.0479(6) Uani 1 1 d . . . . .
H00T H 0.3988 0.9288 0.5537 0.057 Uiso 1 1 calc R . . . .
N00U N 1.0317(4) 1.1890(3) 1.43620(15) 0.0834(9) Uani 1 1 d . . . . .
C00V C 0.4088(3) 0.3826(2) 0.77801(15) 0.0513(6) Uani 1 1 d . . . . .
H00V H 0.4141 0.3132 0.8117 0.062 Uiso 1 1 calc R . . . .
C00W C 0.0685(3) 0.5670(3) 0.35969(14) 0.0503(6) Uani 1 1 d . . . . .
H00W H 0.0396 0.6171 0.3998 0.060 Uiso 1 1 calc R . . . .
C00X C 0.5375(3) 1.1022(3) 0.64213(16) 0.0553(7) Uani 1 1 d . . . . .
H00X H 0.5319 1.1715 0.6085 0.066 Uiso 1 1 calc R . . . .
C00Y C 0.6281(3) 1.1489(2) 0.72625(15) 0.0497(6) Uani 1 1 d . . . . .
H00Y H 0.6825 1.2488 0.7481 0.060 Uiso 1 1 calc R . . . .
C00Z C -0.1007(3) 0.2919(3) 0.07020(14) 0.0522(7) Uani 1 1 d . . . . .
H00Z H -0.0590 0.2257 0.0913 0.063 Uiso 1 1 calc R . . . .
C010 C -0.1395(3) 0.5148(3) 0.09261(16) 0.0611(8) Uani 1 1 d . . . . .
H010 H -0.1265 0.6017 0.1266 0.073 Uiso 1 1 calc R . . . .
C011 C 0.9567(3) 1.1459(3) 1.35460(15) 0.0582(7) Uani 1 1 d . . . . .
H011 H 0.8899 1.1916 1.3325 0.070 Uiso 1 1 calc R . . . .
C012 C 1.0733(3) 0.9739(3) 1.33410(16) 0.0624(7) Uani 1 1 d . . . . .
H012 H 1.0868 0.9004 1.3003 0.075 Uiso 1 1 calc R . . . .
C013 C -0.2231(4) 0.4807(3) 0.00944(16) 0.0697(9) Uani 1 1 d . . . . .
H013 H -0.2681 0.5437 -0.0132 0.084 Uiso 1 1 calc R . . . .
C014 C -0.2393(3) 0.3537(3) -0.03939(16) 0.0681(8) Uani 1 1 d . . . . .
H014 H -0.2944 0.3333 -0.0959 0.082 Uiso 1 1 calc R . . . .
C015 C 1.1547(4) 1.0181(4) 1.41698(18) 0.0782(9) Uani 1 1 d . . . . .
H015 H 1.2254 0.9772 1.4402 0.094 Uiso 1 1 calc R . . . .
C016 C 1.1297(4) 1.1242(4) 1.46512(19) 0.0879(11) Uani 1 1 d . . . . .
H016 H 1.1848 1.1532 1.5218 0.105 Uiso 1 1 calc R . . . .


_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
C001 C006 1.430(3) . ?
C001 C007 1.433(3) . ?
C001 C00F 1.401(3) . ?
C002 C009 1.444(3) . ?
C002 C00E 1.429(3) . ?
C002 C00F 1.407(3) . ?
C003 H003 0.9300 . ?
C003 C008 1.378(3) . ?
C003 C00G 1.389(3) . ?
C004 C007 1.411(3) . ?
C004 C009 1.407(3) . ?
C004 C00P 1.484(3) . ?
C005 C008 1.389(3) . ?
C005 C00J 1.473(3) . ?
C005 C00K 1.388(3) . ?
C006 H006 0.9300 . ?
C006 C00Y 1.355(3) . ?
C007 C00T 1.429(3) . ?
C008 H008 0.9300 . ?
C009 C00C 1.426(3) . ?
C00A C00O 1.392(3) . ?
C00A C00R 1.471(3) . ?
C00A C00W 1.386(3) . ?
C00B H00B 0.9300 . ?
C00B C00G 1.395(3) . ?
C00B C00K 1.380(3) . ?
C00C H00C 0.9300 . ?
C00C C00Q 1.351(3) . ?
C00D C00N 1.482(3) . ?
C00D C00Z 1.389(3) . ?
C00D C010 1.382(3) . ?
C00E H00E 0.9300 . ?
C00E C00V 1.352(3) . ?
C00F C00L 1.488(3) . ?
C00G C00H 1.484(3) . ?
C00H C011 1.389(3) . ?
C00H C012 1.381(3) . ?
N00I C00Z 1.335(3) . ?
N00I C014 1.328(3) . ?
C00J H00J 0.9300 . ?
C00J C00L 1.307(3) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00N 1.383(3) . ?
C00M C00O 1.380(3) . ?
C00N C00S 1.395(3) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00P C00R 1.312(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C00V 1.402(3) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C00W 1.378(3) . ?
C00T H00T 0.9300 . ?
C00T C00X 1.351(3) . ?
N00U C011 1.330(3) . ?
N00U C016 1.333(4) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C00Y 1.403(3) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C013 1.373(3) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C015 1.362(4) . ?
C013 H013 0.9300 . ?
C013 C014 1.360(4) . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C015 C016 1.366(4) . ?
C016 H016 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
C006 C001 C007 118.09(19) . . ?
C00F C001 C006 122.02(19) . . ?
C00F C001 C007 119.86(19) . . ?
C00E C002 C009 117.58(19) . . ?
C00F C002 C009 120.34(19) . . ?
C00F C002 C00E 122.1(2) . . ?
C008 C003 H003 119.4 . . ?
C008 C003 C00G 121.2(2) . . ?
C00G C003 H003 119.4 . . ?
C007 C004 C00P 118.77(19) . . ?
C009 C004 C007 119.60(19) . . ?
C009 C004 C00P 121.58(19) . . ?
C008 C005 C00J 119.9(2) . . ?
C00K C005 C008 117.7(2) . . ?
C00K C005 C00J 122.4(2) . . ?
C001 C006 H006 119.1 . . ?
C00Y C006 C001 121.7(2) . . ?
C00Y C006 H006 119.1 . . ?
C004 C007 C001 120.61(19) . . ?
C004 C007 C00T 121.8(2) . . ?
C00T C007 C001 117.60(19) . . ?
C003 C008 C005 121.3(2) . . ?
C003 C008 H008 119.3 . . ?
C005 C008 H008 119.3 . . ?
C004 C009 C002 119.60(19) . . ?
C004 C009 C00C 122.51(19) . . ?
C00C C009 C002 117.9(2) . . ?
C00O C00A C00R 120.0(2) . . ?
C00W C00A C00O 117.3(2) . . ?
C00W C00A C00R 122.7(2) . . ?
C00G C00B H00B 119.3 . . ?
C00K C00B H00B 119.3 . . ?
C00K C00B C00G 121.3(2) . . ?
C009 C00C H00C 119.1 . . ?
C00Q C00C C009 121.8(2) . . ?
C00Q C00C H00C 119.1 . . ?
C00Z C00D C00N 122.5(2) . . ?
C010 C00D C00N 121.4(2) . . ?
C010 C00D C00Z 116.2(2) . . ?
C002 C00E H00E 119.1 . . ?
C00V C00E C002 121.8(2) . . ?
C00V C00E H00E 119.1 . . ?
C001 C00F C002 119.93(19) . . ?
C001 C00F C00L 119.45(19) . . ?
C002 C00F C00L 120.6(2) . . ?
C003 C00G C00B 117.4(2) . . ?
C003 C00G C00H 121.6(2) . . ?
C00B C00G C00H 121.0(2) . . ?
C011 C00H C00G 121.9(2) . . ?
C012 C00H C00G 121.6(2) . . ?
C012 C00H C011 116.4(2) . . ?
C014 N00I C00Z 116.3(2) . . ?
C005 C00J H00J 116.7 . . ?
C00L C00J C005 126.6(2) . . ?
C00L C00J H00J 116.7 . . ?
C005 C00K H00K 119.5 . . ?
C00B C00K C005 121.0(2) . . ?
C00B C00K H00K 119.5 . . ?
C00F C00L H00L 116.7 . . ?
C00J C00L C00F 126.6(2) . . ?
C00J C00L H00L 116.7 . . ?
C00N C00M H00M 119.3 . . ?
C00O C00M H00M 119.3 . . ?
C00O C00M C00N 121.5(2) . . ?
C00M C00N C00D 122.9(2) . . ?
C00M C00N C00S 117.0(2) . . ?
C00S C00N C00D 120.1(2) . . ?
C00A C00O H00O 119.3 . . ?
C00M C00O C00A 121.4(2) . . ?
C00M C00O H00O 119.3 . . ?
C004 C00P H00P 116.3 . . ?
C00R C00P C004 127.4(2) . . ?
C00R C00P H00P 116.3 . . ?
C00C C00Q H00Q 119.8 . . ?
C00C C00Q C00V 120.5(2) . . ?
C00V C00Q H00Q 119.8 . . ?
C00A C00R H00R 116.4 . . ?
C00P C00R C00A 127.1(2) . . ?
C00P C00R H00R 116.4 . . ?
C00N C00S H00S 119.2 . . ?
C00W C00S C00N 121.7(2) . . ?
C00W C00S H00S 119.2 . . ?
C007 C00T H00T 119.0 . . ?
C00X C00T C007 122.0(2) . . ?
C00X C00T H00T 119.0 . . ?
C011 N00U C016 116.0(3) . . ?
C00E C00V C00Q 120.4(2) . . ?
C00E C00V H00V 119.8 . . ?
C00Q C00V H00V 119.8 . . ?
C00A C00W H00W 119.4 . . ?
C00S C00W C00A 121.1(2) . . ?
C00S C00W H00W 119.4 . . ?
C00T C00X H00X 119.8 . . ?
C00T C00X C00Y 120.5(2) . . ?
C00Y C00X H00X 119.8 . . ?
C006 C00Y C00X 120.1(2) . . ?
C006 C00Y H00Y 119.9 . . ?
C00X C00Y H00Y 119.9 . . ?
C00D C00Z H00Z 117.5 . . ?
N00I C00Z C00D 125.0(2) . . ?
N00I C00Z H00Z 117.5 . . ?
C00D C010 H010 120.2 . . ?
C013 C010 C00D 119.7(2) . . ?
C013 C010 H010 120.2 . . ?
C00H C011 H011 117.6 . . ?
N00U C011 C00H 124.7(3) . . ?
N00U C011 H011 117.6 . . ?
C00H C012 H012 119.9 . . ?
C015 C012 C00H 120.2(3) . . ?
C015 C012 H012 119.9 . . ?
C010 C013 H013 120.4 . . ?
C014 C013 C010 119.2(3) . . ?
C014 C013 H013 120.4 . . ?
N00I C014 C013 123.7(2) . . ?
N00I C014 H014 118.2 . . ?
C013 C014 H014 118.2 . . ?
C012 C015 H015 120.8 . . ?
C012 C015 C016 118.3(3) . . ?
C016 C015 H015 120.8 . . ?
N00U C016 C015 124.3(3) . . ?
N00U C016 H016 117.9 . . ?
C015 C016 H016 117.9 . . ?

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
C001 C006 C00Y C00X 0.3(4) . . . . ?
C001 C007 C00T C00X -0.1(3) . . . . ?
C001 C00F C00L C00J 108.7(3) . . . . ?
C002 C009 C00C C00Q -1.2(3) . . . . ?
C002 C00E C00V C00Q -0.5(4) . . . . ?
C002 C00F C00L C00J -73.4(3) . . . . ?
C003 C00G C00H C011 -32.5(3) . . . . ?
C003 C00G C00H C012 146.6(2) . . . . ?
C004 C007 C00T C00X -179.3(2) . . . . ?
C004 C009 C00C C00Q 180.0(2) . . . . ?
C004 C00P C00R C00A -179.2(2) . . . . ?
C005 C00J C00L C00F -179.4(2) . . . . ?
C006 C001 C007 C004 179.50(19) . . . . ?
C006 C001 C007 C00T 0.3(3) . . . . ?
C006 C001 C00F C002 -179.8(2) . . . . ?
C006 C001 C00F C00L -1.8(3) . . . . ?
C007 C001 C006 C00Y -0.4(3) . . . . ?
C007 C001 C00F C002 2.2(3) . . . . ?
C007 C001 C00F C00L -179.9(2) . . . . ?
C007 C004 C009 C002 1.9(3) . . . . ?
C007 C004 C009 C00C -179.3(2) . . . . ?
C007 C004 C00P C00R 117.6(3) . . . . ?
C007 C00T C00X C00Y 0.0(4) . . . . ?
C008 C003 C00G C00B 1.0(3) . . . . ?
C008 C003 C00G C00H -176.5(2) . . . . ?
C008 C005 C00J C00L 153.3(2) . . . . ?
C008 C005 C00K C00B 0.5(3) . . . . ?
C009 C002 C00E C00V 0.9(3) . . . . ?
C009 C002 C00F C001 0.0(3) . . . . ?
C009 C002 C00F C00L -177.9(2) . . . . ?
C009 C004 C007 C001 0.3(3) . . . . ?
C009 C004 C007 C00T 179.5(2) . . . . ?
C009 C004 C00P C00R -65.2(3) . . . . ?
C009 C00C C00Q C00V 1.7(4) . . . . ?
C00B C00G C00H C011 150.0(2) . . . . ?
C00B C00G C00H C012 -30.9(3) . . . . ?
C00C C00Q C00V C00E -0.8(4) . . . . ?
C00D C00N C00S C00W -177.8(2) . . . . ?
C00D C010 C013 C014 -0.6(5) . . . . ?
C00E C002 C009 C004 178.8(2) . . . . ?
C00E C002 C009 C00C -0.1(3) . . . . ?
C00E C002 C00F C001 179.1(2) . . . . ?
C00E C002 C00F C00L 1.2(3) . . . . ?
C00F C001 C006 C00Y -178.5(2) . . . . ?
C00F C001 C007 C004 -2.3(3) . . . . ?
C00F C001 C007 C00T 178.4(2) . . . . ?
C00F C002 C009 C004 -2.1(3) . . . . ?
C00F C002 C009 C00C 179.0(2) . . . . ?
C00F C002 C00E C00V -178.2(2) . . . . ?
C00G C003 C008 C005 -1.4(3) . . . . ?
C00G C00B C00K C005 -0.9(4) . . . . ?
C00G C00H C011 N00U 177.8(3) . . . . ?
C00G C00H C012 C015 -179.5(3) . . . . ?
C00H C012 C015 C016 1.3(5) . . . . ?
C00J C005 C008 C003 -179.0(2) . . . . ?
C00J C005 C00K C00B -179.8(2) . . . . ?
C00K C005 C008 C003 0.7(3) . . . . ?
C00K C005 C00J C00L -26.4(4) . . . . ?
C00K C00B C00G C003 0.1(3) . . . . ?
C00K C00B C00G C00H 177.7(2) . . . . ?
C00M C00N C00S C00W 0.7(4) . . . . ?
C00N C00D C00Z N00I -178.4(2) . . . . ?
C00N C00D C010 C013 178.8(2) . . . . ?
C00N C00M C00O C00A 0.4(4) . . . . ?
C00N C00S C00W C00A 0.3(4) . . . . ?
C00O C00A C00R C00P 176.9(2) . . . . ?
C00O C00A C00W C00S -1.0(4) . . . . ?
C00O C00M C00N C00D 177.4(2) . . . . ?
C00O C00M C00N C00S -1.1(3) . . . . ?
C00P C004 C007 C001 177.5(2) . . . . ?
C00P C004 C007 C00T -3.3(3) . . . . ?
C00P C004 C009 C002 -175.2(2) . . . . ?
C00P C004 C009 C00C 3.6(3) . . . . ?
C00R C00A C00O C00M -178.8(2) . . . . ?
C00R C00A C00W C00S 178.5(2) . . . . ?
C00T C00X C00Y C006 -0.1(4) . . . . ?
C00W C00A C00O C00M 0.7(3) . . . . ?
C00W C00A C00R C00P -2.6(4) . . . . ?
C00Z C00D C00N C00M 35.1(3) . . . . ?
C00Z C00D C00N C00S -146.5(2) . . . . ?
C00Z C00D C010 C013 -0.3(4) . . . . ?
C00Z N00I C014 C013 -1.1(5) . . . . ?
C010 C00D C00N C00M -144.0(3) . . . . ?
C010 C00D C00N C00S 34.4(3) . . . . ?
C010 C00D C00Z N00I 0.7(4) . . . . ?
C010 C013 C014 N00I 1.4(5) . . . . ?
C011 C00H C012 C015 -0.3(4) . . . . ?
C011 N00U C016 C015 -0.8(5) . . . . ?
C012 C00H C011 N00U -1.3(4) . . . . ?
C012 C015 C016 N00U -0.7(6) . . . . ?
C014 N00I C00Z C00D 0.0(4) . . . . ?
C016 N00U C011 C00H 1.9(5) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cu_3sahcl_0m
_database_code_depnum_ccdc_archive 'CCDC 1581640'
loop_
_audit_author_name
_audit_author_address
'Bo Shao' 'Jilin University'
_audit_update_record             
;
2017-10-24 deposited with the CCDC.	2019-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H34 Cl2 N2 O2'
_chemical_formula_sum            'C40 H34 Cl2 N2 O2'
_chemical_formula_weight         645.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   4.9686(2)
_cell_length_b                   8.1389(4)
_cell_length_c                   20.8828(10)
_cell_angle_alpha                94.934(2)
_cell_angle_beta                 91.571(2)
_cell_angle_gamma                98.421(2)
_cell_volume                     831.59(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5713
_cell_measurement_theta_min      4.26
_cell_measurement_theta_max      68.45

_exptl_crystal_description       slice
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             338
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.051
_shelx_estimated_absorpt_T_min   0.776
_shelx_estimated_absorpt_T_max   0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'D8 VENTURE PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14982
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_av_R_equivalents  0.0908
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.125
_diffrn_reflns_theta_max         68.439
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             2982
_reflns_number_gt                2204
_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 D8 Venture'
_computing_cell_refinement       'Bruker D8 Venture'
_computing_data_reduction        'Bruker D8 Venture'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0683P)²+0.3226P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2982
_refine_ls_number_parameters     208
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.1611
_refine_ls_wR_factor_gt          0.1467
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.084
_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
C1 C 1.0257(7) 0.2740(5) 0.44653(16) 0.0625(9) Uani 1 1 d . . . . .
H1 H 1.1481 0.2741 0.4810 0.075 Uiso 1 1 calc R U . . .
C2 C 0.8151(8) 0.1462(5) 0.43345(18) 0.0690(10) Uani 1 1 d . . . . .
H2 H 0.7938 0.0570 0.4588 0.083 Uiso 1 1 calc R U . . .
C3 C 0.6344(7) 0.1503(4) 0.38244(15) 0.0562(8) Uani 1 1 d . . . . .
H3 H 0.4911 0.0632 0.3739 0.067 Uiso 1 1 calc R U . . .
C4 C 0.6618(5) 0.2806(4) 0.34390(13) 0.0407(6) Uani 1 1 d . . . . .
C5 C 0.8794(6) 0.4058(4) 0.35887(14) 0.0480(7) Uani 1 1 d . . . . .
H5 H 0.9067 0.4961 0.3341 0.058 Uiso 1 1 calc R U . . .
C6 C 0.4670(5) 0.2929(3) 0.28963(13) 0.0393(6) Uani 1 1 d . . . . .
C7 C 0.2865(6) 0.1550(4) 0.26362(15) 0.0475(7) Uani 1 1 d . . . . .
H7 H 0.2909 0.0518 0.2792 0.057 Uiso 1 1 calc R U . . .
C8 C 0.1012(6) 0.1699(4) 0.21490(15) 0.0502(7) Uani 1 1 d . . . . .
H8 H -0.0176 0.0759 0.1983 0.060 Uiso 1 1 calc R U . . .
C9 C 0.0865(5) 0.3214(4) 0.18981(13) 0.0414(6) Uani 1 1 d . . . . .
C10 C 0.2656(6) 0.4586(4) 0.21665(15) 0.0513(7) Uani 1 1 d . . . . .
H10 H 0.2597 0.5622 0.2015 0.062 Uiso 1 1 calc R U . . .
C11 C 0.4515(6) 0.4448(4) 0.26515(15) 0.0517(7) Uani 1 1 d . . . . .
H11 H 0.5692 0.5391 0.2819 0.062 Uiso 1 1 calc R U . . .
C12 C -0.1127(6) 0.3325(4) 0.13778(14) 0.0466(7) Uani 1 1 d . . . . .
H12 H -0.2497 0.2419 0.1288 0.056 Uiso 1 1 calc R U . . .
C13 C -0.1152(5) 0.4594(4) 0.10258(14) 0.0447(7) Uani 1 1 d . . . . .
H13 H 0.0245 0.5485 0.1115 0.054 Uiso 1 1 calc R U . . .
C14 C -0.3138(5) 0.4761(3) 0.05065(13) 0.0408(6) Uani 1 1 d . . . . .
C15 C -0.4458(5) 0.6188(3) 0.05380(13) 0.0404(6) Uani 1 1 d . . . . .
C16 C -0.4042(6) 0.7408(4) 0.10821(15) 0.0479(7) Uani 1 1 d . . . . .
H16 H -0.2816 0.7276 0.1412 0.057 Uiso 1 1 calc R U . . .
C17 C -0.5371(6) 0.8738(4) 0.11320(16) 0.0548(8) Uani 1 1 d . . . . .
H17 H -0.5039 0.9514 0.1490 0.066 Uiso 1 1 calc R U . . .
C18 C -0.3655(5) 0.3573(4) -0.00326(13) 0.0398(6) Uani 1 1 d . . . . .
C19 C -0.2267(6) 0.2153(4) -0.01159(15) 0.0499(7) Uani 1 1 d . . . . .
H19 H -0.1007 0.1989 0.0201 0.060 Uiso 1 1 calc R U . . .
C20 C -0.2729(7) 0.1041(4) -0.06416(17) 0.0566(8) Uani 1 1 d . . . . .
H20 H -0.1795 0.0130 -0.0681 0.068 Uiso 1 1 calc R U . . .
Cl1 Cl 0.48976(19) 0.70669(13) 0.42216(5) 0.0747(3) Uani 1 1 d . . . . .
N1 N 1.0512(5) 0.3983(3) 0.40865(13) 0.0539(7) Uani 1 1 d . . . . .
H1A H 1.1851 0.4780 0.4166 0.065 Uiso 1 1 calc R U . . .
O1 O 1.0161(8) 0.8053(4) 0.3311(2) 0.1332(15) Uani 1 1 d D . . . .
H1B H 0.8764 0.7981 0.3539 0.200 Uiso 1 1 d DR U . . .
H1C H 1.1745 0.7949 0.3453 0.200 Uiso 1 1 d DR 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
C1 N1 1.331(4) . ?
C1 C2 1.367(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.380(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(4) . ?
C4 C6 1.490(4) . ?
C5 N1 1.338(4) . ?
C5 H5 0.9300 . ?
C6 C11 1.389(4) . ?
C6 C7 1.390(4) . ?
C7 C8 1.379(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.391(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.389(4) . ?
C9 C12 1.467(4) . ?
C10 C11 1.375(4) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.319(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.475(4) . ?
C13 H13 0.9300 . ?
C14 C18 1.412(4) . ?
C14 C15 1.413(4) . ?
C15 C16 1.432(4) . ?
C15 C18 1.437(4) 2_465 ?
C16 C17 1.346(4) . ?
C16 H16 0.9300 . ?
C17 C20 1.414(5) 2_465 ?
C17 H17 0.9300 . ?
C18 C19 1.430(4) . ?
C18 C15 1.437(4) 2_465 ?
C19 C20 1.353(5) . ?
C19 H19 0.9300 . ?
C20 C17 1.414(5) 2_465 ?
C20 H20 0.9300 . ?
N1 H1A 0.8600 . ?
O1 H1B 0.8510 . ?
O1 H1C 0.8523 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 118.3(3) . . ?
N1 C1 H1 120.8 . . ?
C2 C1 H1 120.8 . . ?
C1 C2 C3 119.6(3) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 116.6(3) . . ?
C3 C4 C6 123.3(3) . . ?
C5 C4 C6 120.1(3) . . ?
N1 C5 C4 120.6(3) . . ?
N1 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C11 C6 C7 117.7(2) . . ?
C11 C6 C4 120.9(3) . . ?
C7 C6 C4 121.4(3) . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 122.0(3) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C10 C9 C8 116.9(3) . . ?
C10 C9 C12 122.6(3) . . ?
C8 C9 C12 120.5(3) . . ?
C11 C10 C9 121.5(3) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C6 121.4(3) . . ?
C10 C11 H11 119.3 . . ?
C6 C11 H11 119.3 . . ?
C13 C12 C9 126.0(3) . . ?
C13 C12 H12 117.0 . . ?
C9 C12 H12 117.0 . . ?
C12 C13 C14 127.5(3) . . ?
C12 C13 H13 116.2 . . ?
C14 C13 H13 116.2 . . ?
C18 C14 C15 119.4(2) . . ?
C18 C14 C13 121.6(2) . . ?
C15 C14 C13 118.8(3) . . ?
C14 C15 C16 121.4(2) . . ?
C14 C15 C18 120.7(3) . 2_465 ?
C16 C15 C18 117.9(3) . 2_465 ?
C17 C16 C15 122.1(3) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C20 120.1(3) . 2_465 ?
C16 C17 H17 119.9 . . ?
C20 C17 H17 119.9 2_465 . ?
C14 C18 C19 122.5(2) . . ?
C14 C18 C15 119.9(2) . 2_465 ?
C19 C18 C15 117.6(3) . 2_465 ?
C20 C19 C18 122.1(3) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C19 C20 C17 120.2(3) . 2_465 ?
C19 C20 H20 119.9 . . ?
C17 C20 H20 119.9 2_465 . ?
C1 N1 C5 123.4(3) . . ?
C1 N1 H1A 118.3 . . ?
C5 N1 H1A 118.3 . . ?
H1B O1 H1C 123.6 . . ?

_refine_diff_density_max         0.183
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.057



_exptl_crystal_recrystallization_method 'Vapour deposition'
####################################################################### 
# 
# 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_cu_BP3SA_Y_1_0m
_database_code_depnum_ccdc_archive 'CCDC 1581639'
loop_
_audit_author_name
_audit_author_address
'Bo Shao' 'Jilin University'
_audit_update_record             
;
2017-10-24 deposited with the CCDC.	2019-02-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        C-2
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H28 N2'
_chemical_formula_sum            'C40 H28 N2'
_chemical_formula_weight         536.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   9.3582(19)
_cell_length_b                   32.856(7)
_cell_length_c                   9.3637(19)
_cell_angle_alpha                90
_cell_angle_beta                 106.42(3)
_cell_angle_gamma                90
_cell_volume                     2761.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      68.43

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_F_000             1128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.574
_shelx_estimated_absorpt_T_min   0.929
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'D8 VENTURE PHOTON II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23226
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.690
_diffrn_reflns_theta_max         68.253
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             4944
_reflns_number_gt                4181
_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 D8 Venture'
_computing_cell_refinement       'Bruker D8 Venture'
_computing_data_reduction        'Bruker D8 Venture'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1338P)²+2.6190P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4944
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0849
_refine_ls_wR_factor_ref         0.2524
_refine_ls_wR_factor_gt          0.2413
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
C1 C 0.2569(3) -0.10677(9) 0.2637(4) 0.0598(9) Uani 1 1 d . . . . .
H1 H 0.2619 -0.1350 0.2674 0.072 Uiso 1 1 calc R U . . .
C2 C 0.3859(4) -0.08530(10) 0.2841(5) 0.0718(11) Uani 1 1 d . . . . .
H2 H 0.4767 -0.0988 0.3027 0.086 Uiso 1 1 calc R U . . .
C3 C 0.3800(3) -0.04365(9) 0.2768(4) 0.0588(9) Uani 1 1 d . . . . .
H3 H 0.4672 -0.0287 0.2896 0.071 Uiso 1 1 calc R U . . .
C4 C 0.2452(3) -0.02374(7) 0.2505(3) 0.0358(6) Uani 1 1 d . . . . .
C5 C 0.1212(3) -0.04850(8) 0.2333(4) 0.0493(7) Uani 1 1 d . . . . .
H5 H 0.0291 -0.0358 0.2166 0.059 Uiso 1 1 calc R U . . .
C6 C 0.2320(3) 0.02126(8) 0.2405(3) 0.0400(6) Uani 1 1 d . . . . .
C7 C 0.3520(4) 0.04651(9) 0.3024(4) 0.0539(7) Uani 1 1 d . . . . .
H7 H 0.4434 0.0355 0.3546 0.065 Uiso 1 1 calc R U . . .
C8 C 0.3341(5) 0.08935(10) 0.2855(4) 0.0663(10) Uani 1 1 d . . . . .
H8 H 0.4149 0.1062 0.3275 0.080 Uiso 1 1 calc R U . . .
C9 C 0.1988(4) 0.10674(9) 0.2077(4) 0.0602(8) Uani 1 1 d . . . . .
C10 C 0.0823(4) 0.08147(9) 0.1497(4) 0.0618(9) Uani 1 1 d . . . . .
H10 H -0.0096 0.0924 0.0987 0.074 Uiso 1 1 calc R U . . .
C11 C 0.0974(4) 0.03996(8) 0.1649(4) 0.0517(7) Uani 1 1 d . . . . .
H11 H 0.0150 0.0236 0.1233 0.062 Uiso 1 1 calc R U . . .
C12 C 0.1742(4) 0.15130(10) 0.1838(4) 0.0649(9) Uani 1 1 d . . . . .
H12 H 0.0773 0.1597 0.1376 0.078 Uiso 1 1 calc R U . . .
C13 C 0.2727(5) 0.17883(10) 0.2206(4) 0.0679(10) Uani 1 1 d . . . . .
H13 H 0.3694 0.1697 0.2637 0.081 Uiso 1 1 calc R U . . .
C14 C 0.2547(4) 0.22336(8) 0.2041(3) 0.0516(7) Uani 1 1 d . . . . .
C15 C 0.1485(3) 0.24554(8) 0.2550(3) 0.0472(7) Uani 1 1 d . . . . .
C16 C 0.0498(4) 0.22653(9) 0.3248(4) 0.0577(8) Uani 1 1 d . . . . .
H16 H 0.0567 0.1986 0.3405 0.069 Uiso 1 1 calc R U . . .
C17 C -0.0541(4) 0.24765(10) 0.3694(4) 0.0610(8) Uani 1 1 d . . . . .
H17 H -0.1164 0.2342 0.4156 0.073 Uiso 1 1 calc R U . . .
C18 C -0.0681(4) 0.29020(9) 0.3458(4) 0.0592(8) Uani 1 1 d . . . . .
H18 H -0.1426 0.3045 0.3724 0.071 Uiso 1 1 calc R U . . .
C19 C 0.0269(3) 0.31020(8) 0.2844(4) 0.0521(7) Uani 1 1 d . . . . .
H19 H 0.0169 0.3382 0.2704 0.062 Uiso 1 1 calc R U . . .
C20 C 0.1413(3) 0.28946(7) 0.2411(3) 0.0438(6) Uani 1 1 d . . . . .
C21 C 0.2463(3) 0.30997(7) 0.1841(3) 0.0428(6) Uani 1 1 d . . . . .
C22 C 0.3550(3) 0.28780(8) 0.1394(3) 0.0447(6) Uani 1 1 d . . . . .
C23 C 0.4677(3) 0.30735(9) 0.0884(4) 0.0545(7) Uani 1 1 d . . . . .
H23 H 0.4710 0.3356 0.0875 0.065 Uiso 1 1 calc R U . . .
C24 C 0.5699(4) 0.28614(10) 0.0413(4) 0.0652(9) Uani 1 1 d . . . . .
H24 H 0.6432 0.2998 0.0108 0.078 Uiso 1 1 calc R U . . .
C25 C 0.5651(4) 0.24327(11) 0.0387(4) 0.0686(9) Uani 1 1 d . . . . .
H25 H 0.6326 0.2288 0.0022 0.082 Uiso 1 1 calc R U . . .
C26 C 0.4635(4) 0.22315(9) 0.0887(4) 0.0632(9) Uani 1 1 d . . . . .
H26 H 0.4626 0.1948 0.0866 0.076 Uiso 1 1 calc R U . . .
C27 C 0.3564(3) 0.24422(8) 0.1450(3) 0.0485(7) Uani 1 1 d . . . . .
C28 C 0.2429(3) 0.35497(8) 0.1662(3) 0.0454(6) Uani 1 1 d . . . . .
H28 H 0.2321 0.3651 0.0710 0.054 Uiso 1 1 calc R U . . .
C29 C 0.2538(3) 0.38160(8) 0.2733(3) 0.0452(7) Uani 1 1 d . . . . .
H29 H 0.2634 0.3711 0.3678 0.054 Uiso 1 1 calc R U . . .
C30 C 0.2525(3) 0.42631(8) 0.2599(3) 0.0386(6) Uani 1 1 d . . . . .
C31 C 0.2127(3) 0.44719(8) 0.1242(3) 0.0423(6) Uani 1 1 d . . . . .
H31 H 0.1853 0.4325 0.0356 0.051 Uiso 1 1 calc R U . . .
C32 C 0.2132(3) 0.48947(8) 0.1196(3) 0.0410(6) Uani 1 1 d . . . . .
H32 H 0.1852 0.5026 0.0278 0.049 Uiso 1 1 calc R U . . .
C33 C 0.2549(2) 0.51278(7) 0.2494(3) 0.0354(6) Uani 1 1 d . . . . .
C34 C 0.2944(3) 0.49163(8) 0.3843(3) 0.0413(6) Uani 1 1 d . . . . .
H34 H 0.3228 0.5062 0.4730 0.050 Uiso 1 1 calc R U . . .
C35 C 0.2925(3) 0.44950(8) 0.3891(3) 0.0420(6) Uani 1 1 d . . . . .
H35 H 0.3185 0.4365 0.4810 0.050 Uiso 1 1 calc R U . . .
C36 C 0.2537(3) 0.55805(8) 0.2447(3) 0.0404(6) Uani 1 1 d . . . . .
C37 C 0.3348(4) 0.58116(9) 0.3640(4) 0.0649(9) Uani 1 1 d . . . . .
H37 H 0.3917 0.5673 0.4474 0.078 Uiso 1 1 calc R U . . .
C38 C 0.2561(4) 0.64116(9) 0.2474(5) 0.0711(10) Uani 1 1 d . . . . .
H38 H 0.2561 0.6695 0.2475 0.085 Uiso 1 1 calc R U . . .
C39 C 0.1736(5) 0.62175(9) 0.1246(4) 0.0687(10) Uani 1 1 d . . . . .
H39 H 0.1188 0.6365 0.0427 0.082 Uiso 1 1 calc R U . . .
C40 C 0.1716(4) 0.57976(9) 0.1220(4) 0.0578(8) Uani 1 1 d . . . . .
H40 H 0.1152 0.5661 0.0381 0.069 Uiso 1 1 calc R U . . .
N1 N 0.1239(3) -0.08907(7) 0.2388(4) 0.0617(8) Uani 1 1 d . . . . .
N2 N 0.3372(4) 0.62204(8) 0.3682(4) 0.0839(11) Uani 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
C1 N1 1.333(4) . ?
C1 C2 1.364(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.371(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(3) . ?
C4 C6 1.485(3) . ?
C5 N1 1.334(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.384(4) . ?
C6 C11 1.401(4) . ?
C7 C8 1.421(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.392(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.356(5) . ?
C9 C12 1.489(4) . ?
C10 C11 1.374(4) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.267(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.476(4) . ?
C13 H13 0.9300 . ?
C14 C27 1.408(4) . ?
C14 C15 1.419(4) . ?
C15 C16 1.419(4) . ?
C15 C20 1.449(3) . ?
C16 C17 1.353(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.416(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.357(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.422(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.414(4) . ?
C21 C22 1.408(4) . ?
C21 C28 1.487(3) . ?
C22 C23 1.427(4) . ?
C22 C27 1.433(4) . ?
C23 C24 1.355(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.409(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.346(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.435(4) . ?
C26 H26 0.9300 . ?
C28 C29 1.313(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.474(3) . ?
C29 H29 0.9300 . ?
C30 C35 1.388(4) . ?
C30 C31 1.399(4) . ?
C31 C32 1.390(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.396(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.397(4) . ?
C33 C36 1.488(3) . ?
C34 C35 1.385(3) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C40 1.385(4) . ?
C36 C37 1.386(4) . ?
C37 N2 1.343(4) . ?
C37 H37 0.9300 . ?
C38 N2 1.328(5) . ?
C38 C39 1.350(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.380(4) . ?
C39 H39 0.9300 . ?
C40 H40 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
N1 C1 C2 123.0(3) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 119.2(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 115.8(2) . . ?
C3 C4 C6 122.6(2) . . ?
C5 C4 C6 121.6(2) . . ?
N1 C5 C4 125.1(2) . . ?
N1 C5 H5 117.5 . . ?
C4 C5 H5 117.5 . . ?
C7 C6 C11 117.1(3) . . ?
C7 C6 C4 121.8(3) . . ?
C11 C6 C4 121.0(2) . . ?
C6 C7 C8 119.4(3) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 121.7(3) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C10 C9 C8 117.9(3) . . ?
C10 C9 C12 118.0(3) . . ?
C8 C9 C12 124.1(3) . . ?
C9 C10 C11 121.2(3) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C6 122.6(3) . . ?
C10 C11 H11 118.7 . . ?
C6 C11 H11 118.7 . . ?
C13 C12 C9 126.3(4) . . ?
C13 C12 H12 116.9 . . ?
C9 C12 H12 116.9 . . ?
C12 C13 C14 128.8(4) . . ?
C12 C13 H13 115.6 . . ?
C14 C13 H13 115.6 . . ?
C27 C14 C15 119.9(2) . . ?
C27 C14 C13 117.0(3) . . ?
C15 C14 C13 123.0(3) . . ?
C14 C15 C16 122.5(3) . . ?
C14 C15 C20 120.0(3) . . ?
C16 C15 C20 117.4(3) . . ?
C17 C16 C15 122.3(3) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C16 C17 C18 120.1(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 121.7(3) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C21 C20 C19 122.6(2) . . ?
C21 C20 C15 119.3(2) . . ?
C19 C20 C15 118.1(2) . . ?
C22 C21 C20 120.2(2) . . ?
C22 C21 C28 118.4(2) . . ?
C20 C21 C28 121.4(2) . . ?
C21 C22 C23 122.1(2) . . ?
C21 C22 C27 120.4(3) . . ?
C23 C22 C27 117.5(2) . . ?
C24 C23 C22 122.3(3) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C23 C24 C25 119.8(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 121.7(3) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C14 C27 C22 120.0(3) . . ?
C14 C27 C26 122.0(3) . . ?
C22 C27 C26 118.0(3) . . ?
C29 C28 C21 125.6(3) . . ?
C29 C28 H28 117.2 . . ?
C21 C28 H28 117.2 . . ?
C28 C29 C30 127.1(3) . . ?
C28 C29 H29 116.5 . . ?
C30 C29 H29 116.5 . . ?
C35 C30 C31 117.3(2) . . ?
C35 C30 C29 118.7(2) . . ?
C31 C30 C29 124.0(2) . . ?
C32 C31 C30 121.1(2) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C33 121.6(2) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C34 116.9(2) . . ?
C32 C33 C36 121.6(2) . . ?
C34 C33 C36 121.5(2) . . ?
C35 C34 C33 121.6(2) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C34 C35 C30 121.5(2) . . ?
C34 C35 H35 119.2 . . ?
C30 C35 H35 119.2 . . ?
C40 C36 C37 115.8(3) . . ?
C40 C36 C33 122.5(2) . . ?
C37 C36 C33 121.7(2) . . ?
N2 C37 C36 124.9(3) . . ?
N2 C37 H37 117.6 . . ?
C36 C37 H37 117.6 . . ?
N2 C38 C39 123.6(3) . . ?
N2 C38 H38 118.2 . . ?
C39 C38 H38 118.2 . . ?
C38 C39 C40 119.3(3) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C39 C40 C36 119.9(3) . . ?
C39 C40 H40 120.1 . . ?
C36 C40 H40 120.1 . . ?
C1 N1 C5 116.7(2) . . ?
C38 N2 C37 116.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -1.0(6) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C2 C3 C4 C6 -179.6(3) . . . . ?
C3 C4 C5 N1 -0.7(5) . . . . ?
C6 C4 C5 N1 179.1(3) . . . . ?
C3 C4 C6 C7 -21.3(4) . . . . ?
C5 C4 C6 C7 158.9(3) . . . . ?
C3 C4 C6 C11 157.4(3) . . . . ?
C5 C4 C6 C11 -22.3(4) . . . . ?
C11 C6 C7 C8 -0.7(4) . . . . ?
C4 C6 C7 C8 178.1(3) . . . . ?
C6 C7 C8 C9 -0.2(5) . . . . ?
C7 C8 C9 C10 1.1(5) . . . . ?
C7 C8 C9 C12 -178.8(3) . . . . ?
C8 C9 C10 C11 -1.1(5) . . . . ?
C12 C9 C10 C11 178.8(3) . . . . ?
C9 C10 C11 C6 0.2(5) . . . . ?
C7 C6 C11 C10 0.7(4) . . . . ?
C4 C6 C11 C10 -178.1(3) . . . . ?
C10 C9 C12 C13 -174.5(4) . . . . ?
C8 C9 C12 C13 5.4(6) . . . . ?
C9 C12 C13 C14 -178.0(3) . . . . ?
C12 C13 C14 C27 -133.4(4) . . . . ?
C12 C13 C14 C15 51.4(5) . . . . ?
C27 C14 C15 C16 -175.7(3) . . . . ?
C13 C14 C15 C16 -0.7(5) . . . . ?
C27 C14 C15 C20 2.3(4) . . . . ?
C13 C14 C15 C20 177.3(3) . . . . ?
C14 C15 C16 C17 -178.1(3) . . . . ?
C20 C15 C16 C17 3.9(5) . . . . ?
C15 C16 C17 C18 0.6(5) . . . . ?
C16 C17 C18 C19 -2.9(5) . . . . ?
C17 C18 C19 C20 0.6(5) . . . . ?
C18 C19 C20 C21 -176.7(3) . . . . ?
C18 C19 C20 C15 4.0(4) . . . . ?
C14 C15 C20 C21 -3.5(4) . . . . ?
C16 C15 C20 C21 174.6(3) . . . . ?
C14 C15 C20 C19 175.9(3) . . . . ?
C16 C15 C20 C19 -6.1(4) . . . . ?
C19 C20 C21 C22 -178.4(3) . . . . ?
C15 C20 C21 C22 0.9(4) . . . . ?
C19 C20 C21 C28 0.1(4) . . . . ?
C15 C20 C21 C28 179.4(2) . . . . ?
C20 C21 C22 C23 -176.7(3) . . . . ?
C28 C21 C22 C23 4.7(4) . . . . ?
C20 C21 C22 C27 2.8(4) . . . . ?
C28 C21 C22 C27 -175.7(2) . . . . ?
C21 C22 C23 C24 -178.1(3) . . . . ?
C27 C22 C23 C24 2.4(5) . . . . ?
C22 C23 C24 C25 1.4(5) . . . . ?
C23 C24 C25 C26 -2.8(6) . . . . ?
C24 C25 C26 C27 0.4(6) . . . . ?
C15 C14 C27 C22 1.4(4) . . . . ?
C13 C14 C27 C22 -173.9(3) . . . . ?
C15 C14 C27 C26 -178.4(3) . . . . ?
C13 C14 C27 C26 6.3(4) . . . . ?
C21 C22 C27 C14 -4.0(4) . . . . ?
C23 C22 C27 C14 175.5(3) . . . . ?
C21 C22 C27 C26 175.9(3) . . . . ?
C23 C22 C27 C26 -4.6(4) . . . . ?
C25 C26 C27 C14 -176.8(3) . . . . ?
C25 C26 C27 C22 3.3(5) . . . . ?
C22 C21 C28 C29 -122.9(3) . . . . ?
C20 C21 C28 C29 58.6(4) . . . . ?
C21 C28 C29 C30 179.3(2) . . . . ?
C28 C29 C30 C35 -168.3(3) . . . . ?
C28 C29 C30 C31 12.0(4) . . . . ?
C35 C30 C31 C32 0.0(4) . . . . ?
C29 C30 C31 C32 179.7(2) . . . . ?
C30 C31 C32 C33 0.7(4) . . . . ?
C31 C32 C33 C34 -0.7(4) . . . . ?
C31 C32 C33 C36 -179.2(2) . . . . ?
C32 C33 C34 C35 0.0(4) . . . . ?
C36 C33 C34 C35 178.6(2) . . . . ?
C33 C34 C35 C30 0.7(4) . . . . ?
C31 C30 C35 C34 -0.7(4) . . . . ?
C29 C30 C35 C34 179.6(2) . . . . ?
C32 C33 C36 C40 20.2(4) . . . . ?
C34 C33 C36 C40 -158.3(3) . . . . ?
C32 C33 C36 C37 -160.2(3) . . . . ?
C34 C33 C36 C37 21.4(4) . . . . ?
C40 C36 C37 N2 0.7(5) . . . . ?
C33 C36 C37 N2 -179.0(3) . . . . ?
N2 C38 C39 C40 0.2(6) . . . . ?
C38 C39 C40 C36 0.0(5) . . . . ?
C37 C36 C40 C39 -0.4(5) . . . . ?
C33 C36 C40 C39 179.3(3) . . . . ?
C2 C1 N1 C5 0.5(5) . . . . ?
C4 C5 N1 C1 0.4(5) . . . . ?
C39 C38 N2 C37 0.1(6) . . . . ?
C36 C37 N2 C38 -0.6(6) . . . . ?

_refine_diff_density_max         1.227
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.053



