# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1472363'
_audit_update_record             
;
2016-04-05 deposited with the CCDC.
2016-07-18 downloaded from the CCDC.
;
_audit_creation_date             2016-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C41 H32 N2'
_chemical_formula_sum            'C41 H32 N2'
_chemical_formula_weight         552.69
_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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   6.0705(5)
_cell_length_b                   23.4961(19)
_cell_length_c                   21.2512(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.4460(10)
_cell_angle_gamma                90.00
_cell_volume                     3025.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5908
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.846
_cell_measurement_theta_min      2.587
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.9923
_exptl_absorpt_correction_T_min  0.833616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
sadabs was used for absorption correction.
R(int) was 0.1232 before and 0.0315 after correction.
The Ratio of minimum to maximum transmission is 0.8336.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21227
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4129
_reflns_number_total             5303
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0888P)²+0.2471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1472
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C21(H21), C17(H17), C20(H20), C33(H33), C37(H37), C36(H36),
 C23(H23), C11(H11), C2(H2), C34(H34), C25(H25), C30(H30), C8(H8), C24(H24),
 C10(H10), C5(H5), C27(H27), C29(H29), C9(H9), C3(H3), C4(H4), C28(H28)
2.b Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
N1 N 0.0152(2) 0.35059(5) 0.29092(6) 0.0461(3) Uani 1 d . . .
N2 N 0.0823(2) 0.37517(6) 0.19206(6) 0.0505(3) Uani 1 d . . .
C18 C 0.6370(3) 0.26106(7) 0.19156(7) 0.0474(4) Uani 1 d . . .
H18 H 0.7580 0.2681 0.1678 0.057 Uiso 1 calc . . R
C14 C -0.0873(3) 0.40755(6) 0.21297(8) 0.0486(4) Uani 1 d . . .
C19 C 0.6115(3) 0.20729(6) 0.21841(7) 0.0467(4) Uani 1 d . . .
C22 C 0.7755(3) 0.16095(6) 0.21253(8) 0.0493(4) Uani 1 d . . .
C16 C 0.3030(3) 0.29494(6) 0.23509(7) 0.0447(4) Uani 1 d . . .
C15 C 0.1383(3) 0.34070(6) 0.23923(7) 0.0450(4) Uani 1 d . . .
C21 C 0.2772(3) 0.24122(7) 0.26164(8) 0.0522(4) Uani 1 d . . .
H21 H 0.1552 0.2339 0.2849 0.063 Uiso 1 calc . . R
C17 C 0.4859(3) 0.30393(7) 0.19963(7) 0.0459(4) Uani 1 d . . .
H17 H 0.5063 0.3393 0.1812 0.055 Uiso 1 calc . . R
C13 C -0.1322(3) 0.39395(6) 0.27328(8) 0.0470(4) Uani 1 d . . .
C20 C 0.4297(3) 0.19889(7) 0.25391(8) 0.0517(4) Uani 1 d . . .
H20 H 0.4104 0.1637 0.2730 0.062 Uiso 1 calc . . R
C32 C 0.0144(3) 0.31574(6) 0.34635(7) 0.0441(4) Uani 1 d . . .
C33 C 0.1992(3) 0.31291(8) 0.38733(8) 0.0549(4) Uani 1 d . . .
H33 H 0.3197 0.3364 0.3816 0.066 Uiso 1 calc . . R
C12 C -0.3002(3) 0.42158(6) 0.30718(8) 0.0517(4) Uani 1 d . . .
C37 C -0.1666(3) 0.28235(7) 0.35667(7) 0.0470(4) Uani 1 d . . .
H37 H -0.2930 0.2850 0.3298 0.056 Uiso 1 calc . . R
C31 C 0.8412(3) 0.14210(7) 0.15270(8) 0.0541(4) Uani 1 d . . .
C36 C -0.1598(3) 0.24520(7) 0.40669(7) 0.0502(4) Uani 1 d . . .
H36 H -0.2830 0.2229 0.4132 0.060 Uiso 1 calc . . R
C35 C 0.0266(3) 0.23995(7) 0.44789(7) 0.0523(4) Uani 1 d . . .
C6 C -0.4088(3) 0.46982(7) 0.20472(10) 0.0619(5) Uani 1 d . . .
C23 C 0.8681(3) 0.13568(7) 0.26628(9) 0.0565(4) Uani 1 d . . .
H23 H 0.8198 0.1464 0.3053 0.068 Uiso 1 calc . . R
C7 C -0.4460(3) 0.45755(7) 0.27072(10) 0.0594(5) Uani 1 d . . .
C1 C -0.2220(3) 0.44773(7) 0.17657(8) 0.0567(4) Uani 1 d . . .
C11 C -0.3215(3) 0.41690(7) 0.37213(9) 0.0614(5) Uani 1 d . . .
H11 H -0.2222 0.3944 0.3961 0.074 Uiso 1 calc . . R
C26 C 1.0151(3) 0.10160(7) 0.15065(10) 0.0640(5) Uani 1 d . . .
C2 C -0.1760(4) 0.46289(8) 0.11502(9) 0.0705(5) Uani 1 d . . .
H2 H -0.0507 0.4487 0.0973 0.085 Uiso 1 calc . . R
C34 C 0.2038(3) 0.27512(8) 0.43676(8) 0.0603(5) Uani 1 d . . .
H34 H 0.3300 0.2730 0.4637 0.072 Uiso 1 calc . . R
C38 C 0.0395(3) 0.19582(9) 0.50094(9) 0.0708(5) Uani 1 d . . .
C25 C 1.1080(3) 0.07882(8) 0.20714(11) 0.0718(6) Uani 1 d . . .
H25 H 1.2227 0.0527 0.2059 0.086 Uiso 1 calc . . R
C30 C 0.7362(4) 0.15990(8) 0.09473(9) 0.0693(5) Uani 1 d . . .
H30 H 0.6176 0.1849 0.0950 0.083 Uiso 1 calc . . R
C8 C -0.6172(3) 0.48334(9) 0.30222(13) 0.0777(6) Uani 1 d . . .
H8 H -0.7199 0.5055 0.2791 0.093 Uiso 1 calc . . R
C24 C 1.0331(3) 0.09430(8) 0.26378(11) 0.0676(5) Uani 1 d . . .
H24 H 1.0914 0.0774 0.3007 0.081 Uiso 1 calc . . R
C10 C -0.4862(4) 0.44479(9) 0.40121(11) 0.0773(6) Uani 1 d . . .
H10 H -0.4957 0.4420 0.4446 0.093 Uiso 1 calc . . R
C5 C -0.5489(4) 0.50580(9) 0.16736(12) 0.0857(7) Uani 1 d . . .
H5 H -0.6756 0.5203 0.1840 0.103 Uiso 1 calc . . R
C27 C 1.0847(4) 0.08445(9) 0.09109(13) 0.0864(7) Uani 1 d . . .
H27 H 1.2026 0.0593 0.0893 0.104 Uiso 1 calc . . R
C29 C 0.8051(5) 0.14115(10) 0.03853(11) 0.0920(7) Uani 1 d . . .
H29 H 0.7331 0.1533 0.0010 0.110 Uiso 1 calc . . R
C9 C -0.6381(4) 0.47704(10) 0.36547(14) 0.0877(7) Uani 1 d . . .
H9 H -0.7545 0.4944 0.3846 0.105 Uiso 1 calc . . R
C41 C -0.1829(4) 0.18261(12) 0.52441(12) 0.0967(8) Uani 1 d . . .
H41A H -0.2596 0.2175 0.5319 0.145 Uiso 1 calc . . GR
H41B H -0.1650 0.1614 0.5630 0.145 Uiso 1 calc . . GR
H41C H -0.2666 0.1605 0.4934 0.145 Uiso 1 calc . . GR
C3 C -0.3159(5) 0.49869(10) 0.08080(11) 0.0915(8) Uani 1 d . . .
H3 H -0.2855 0.5088 0.0399 0.110 Uiso 1 calc . . R
C39 C 0.1753(5) 0.22039(16) 0.55932(11) 0.1234(11) Uani 1 d . . .
H39A H 0.3253 0.2262 0.5489 0.185 Uiso 1 calc . . GR
H39B H 0.1718 0.1940 0.5938 0.185 Uiso 1 calc . . GR
H39C H 0.1125 0.2560 0.5712 0.185 Uiso 1 calc . . GR
C40 C 0.1561(7) 0.14487(13) 0.47824(16) 0.1451(14) Uani 1 d . . .
H40A H 0.0590 0.1240 0.4494 0.218 Uiso 1 calc . . GR
H40B H 0.2005 0.1211 0.5135 0.218 Uiso 1 calc . . GR
H40C H 0.2841 0.1567 0.4572 0.218 Uiso 1 calc . . GR
C4 C -0.5019(5) 0.51971(11) 0.10710(14) 0.1019(9) Uani 1 d . . .
H4 H -0.5966 0.5437 0.0835 0.122 Uiso 1 calc . . R
C28 C 0.9839(5) 0.10375(11) 0.03710(13) 0.0995(8) Uani 1 d . . .
H28 H 1.0335 0.0921 -0.0014 0.119 Uiso 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
N1 C15 1.385(2) . ?
N1 C13 1.3924(19) . ?
N1 C32 1.435(2) . ?
N2 C14 1.375(2) . ?
N2 C15 1.318(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.399(2) . ?
C18 C17 1.380(2) . ?
C14 C13 1.364(2) . ?
C14 C1 1.443(2) . ?
C19 C22 1.486(2) . ?
C19 C20 1.388(2) . ?
C22 C31 1.426(2) . ?
C22 C23 1.377(2) . ?
C16 C15 1.474(2) . ?
C16 C21 1.395(2) . ?
C16 C17 1.395(2) . ?
C21 H21 0.9300 . ?
C21 C20 1.375(2) . ?
C17 H17 0.9300 . ?
C13 C12 1.438(2) . ?
C20 H20 0.9300 . ?
C32 C33 1.380(2) . ?
C32 C37 1.379(2) . ?
C33 H33 0.9300 . ?
C33 C34 1.375(2) . ?
C12 C7 1.420(2) . ?
C12 C11 1.398(2) . ?
C37 H37 0.9300 . ?
C37 C36 1.374(2) . ?
C31 C26 1.424(2) . ?
C31 C30 1.416(3) . ?
C36 H36 0.9300 . ?
C36 C35 1.394(2) . ?
C35 C34 1.388(2) . ?
C35 C38 1.530(3) . ?
C6 C7 1.463(3) . ?
C6 C1 1.413(3) . ?
C6 C5 1.410(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.399(3) . ?
C7 C8 1.406(3) . ?
C1 C2 1.400(3) . ?
C11 H11 0.9300 . ?
C11 C10 1.373(3) . ?
C26 C25 1.402(3) . ?
C26 C27 1.417(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(3) . ?
C34 H34 0.9300 . ?
C38 C41 1.500(3) . ?
C38 C39 1.559(4) . ?
C38 C40 1.486(3) . ?
C25 H25 0.9300 . ?
C25 C24 1.361(3) . ?
C30 H30 0.9300 . ?
C30 C29 1.362(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.366(3) . ?
C24 H24 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.385(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.368(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.346(4) . ?
C29 H29 0.9300 . ?
C29 C28 1.398(3) . ?
C9 H9 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C4 1.381(4) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C4 H4 0.9300 . ?
C28 H28 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
C15 N1 C13 106.14(12) . . ?
C15 N1 C32 125.73(13) . . ?
C13 N1 C32 127.22(13) . . ?
C15 N2 C14 104.97(13) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C17 C18 C19 121.20(15) . . ?
N2 C14 C1 126.85(15) . . ?
C13 C14 N2 111.70(14) . . ?
C13 C14 C1 121.21(16) . . ?
C18 C19 C22 122.46(14) . . ?
C20 C19 C18 117.47(14) . . ?
C20 C19 C22 120.01(14) . . ?
C31 C22 C19 121.83(15) . . ?
C23 C22 C19 119.25(15) . . ?
C23 C22 C31 118.92(16) . . ?
C21 C16 C15 122.86(14) . . ?
C21 C16 C17 117.88(14) . . ?
C17 C16 C15 119.11(13) . . ?
N1 C15 C16 124.75(13) . . ?
N2 C15 N1 111.93(14) . . ?
N2 C15 C16 123.22(14) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.89(15) . . ?
C20 C21 H21 119.6 . . ?
C18 C17 C16 120.89(14) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
N1 C13 C12 131.21(15) . . ?
C14 C13 N1 105.24(14) . . ?
C14 C13 C12 123.55(15) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.66(15) . . ?
C21 C20 H20 119.2 . . ?
C33 C32 N1 120.21(14) . . ?
C37 C32 N1 119.81(13) . . ?
C37 C32 C33 119.85(14) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.45(16) . . ?
C34 C33 H33 120.3 . . ?
C7 C12 C13 115.66(16) . . ?
C11 C12 C13 124.72(16) . . ?
C11 C12 C7 119.57(16) . . ?
C32 C37 H37 120.1 . . ?
C36 C37 C32 119.83(14) . . ?
C36 C37 H37 120.1 . . ?
C26 C31 C22 118.85(16) . . ?
C30 C31 C22 123.29(16) . . ?
C30 C31 C26 117.80(17) . . ?
C37 C36 H36 119.1 . . ?
C37 C36 C35 121.85(15) . . ?
C35 C36 H36 119.1 . . ?
C36 C35 C38 121.77(16) . . ?
C34 C35 C36 116.64(15) . . ?
C34 C35 C38 121.54(15) . . ?
C1 C6 C7 120.52(16) . . ?
C5 C6 C7 122.4(2) . . ?
C5 C6 C1 117.0(2) . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.71(18) . . ?
C24 C23 H23 119.1 . . ?
C12 C7 C6 120.89(16) . . ?
C8 C7 C12 116.81(19) . . ?
C8 C7 C6 122.17(18) . . ?
C6 C1 C14 117.18(16) . . ?
C2 C1 C14 121.94(18) . . ?
C2 C1 C6 120.83(17) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 C12 121.34(19) . . ?
C10 C11 H11 119.3 . . ?
C25 C26 C31 119.32(18) . . ?
C25 C26 C27 122.03(19) . . ?
C27 C26 C31 118.6(2) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.9(2) . . ?
C3 C2 H2 120.0 . . ?
C33 C34 C35 122.32(15) . . ?
C33 C34 H34 118.8 . . ?
C35 C34 H34 118.8 . . ?
C35 C38 C39 109.67(19) . . ?
C41 C38 C35 112.22(16) . . ?
C41 C38 C39 104.82(19) . . ?
C40 C38 C35 108.12(18) . . ?
C40 C38 C41 113.4(2) . . ?
C40 C38 C39 108.5(2) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 C26 121.12(18) . . ?
C24 C25 H25 119.4 . . ?
C31 C30 H30 119.3 . . ?
C29 C30 C31 121.4(2) . . ?
C29 C30 H30 119.3 . . ?
C7 C8 H8 118.8 . . ?
C9 C8 C7 122.5(2) . . ?
C9 C8 H8 118.8 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.81(18) . . ?
C25 C24 H24 120.1 . . ?
C11 C10 H10 120.2 . . ?
C11 C10 C9 119.6(2) . . ?
C9 C10 H10 120.2 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.2(2) . . ?
C4 C5 H5 119.4 . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.4(2) . . ?
C28 C27 H27 119.3 . . ?
C30 C29 H29 119.9 . . ?
C30 C29 C28 120.1(2) . . ?
C28 C29 H29 119.9 . . ?
C8 C9 C10 120.0(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C5 C4 C3 121.0(2) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C27 C28 C29 120.5(2) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?

_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_1
_database_code_depnum_ccdc_archive 'CCDC 1472364'
_audit_update_record             
;
2016-04-05 deposited with the CCDC.
2016-07-18 downloaded from the CCDC.
;
_audit_creation_date             2016-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C41 H32 N2'
_chemical_formula_sum            'C41 H32 N2'
_chemical_formula_weight         552.69
_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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.2626(5)
_cell_length_b                   11.9048(6)
_cell_length_c                   12.5710(6)
_cell_angle_alpha                80.9050(10)
_cell_angle_beta                 88.5920(10)
_cell_angle_gamma                81.8320(10)
_cell_volume                     1501.16(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5537
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.102
_cell_measurement_theta_min      3.115
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.9874
_exptl_absorpt_correction_T_min  0.9723
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14850
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.84
_diffrn_ambient_temperature      296.74
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4486
_reflns_number_total             7204
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         7204
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1914
_refine_ls_wR_factor_ref         0.2300
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C27(H27), C18(H18), C20(H20), C21(H21), C17(H17), C24(H24),
 C37(H37), C23(H23), C10(H10), C4(H4), C11(H11), C13(H13), C7(H7), C12(H12),
 C6(H6), C5(H5), C35(H35), C29(H29), C30(H30), C33(H33), C34(H34), C32(H32)
2.b Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
N1 N 0.20875(15) 0.86593(13) 0.62808(12) 0.0418(4) Uani 1 d . . .
N2 N 0.10779(16) 0.75287(13) 0.54014(12) 0.0448(4) Uani 1 d . . .
C14 C 0.08315(19) 0.59891(15) 0.69760(15) 0.0444(4) Uani 1 d . . .
C25 C 0.38137(18) 1.15370(16) 0.68241(15) 0.0437(4) Uani 1 d . . .
C9 C 0.10904(19) 0.56398(16) 0.80836(15) 0.0463(5) Uani 1 d . . .
C2 C 0.18589(18) 0.77150(16) 0.70344(15) 0.0416(4) Uani 1 d . . .
C3 C 0.22102(19) 0.73810(17) 0.81534(15) 0.0457(4) Uani 1 d . . .
C26 C 0.45632(18) 1.06135(16) 0.64401(16) 0.0468(5) Uani 1 d . . .
H26 H 0.5454 1.0635 0.6298 0.056 Uiso 1 calc . . R
C22 C 0.26872(18) 0.96275(15) 0.64754(14) 0.0413(4) Uani 1 d . . .
C8 C 0.18011(19) 0.63372(17) 0.86721(15) 0.0474(5) Uani 1 d . . .
C1 C 0.12347(18) 0.70475(15) 0.64678(14) 0.0415(4) Uani 1 d . . .
C16 C 0.16799(17) 0.92487(15) 0.42695(14) 0.0404(4) Uani 1 d . . .
C27 C 0.40073(18) 0.96664(15) 0.62667(15) 0.0447(4) Uani 1 d . . .
H27 H 0.4522 0.9057 0.6010 0.054 Uiso 1 calc . . R
C18 C 0.1964(2) 0.93624(16) 0.23427(15) 0.0457(4) Uani 1 d . . .
H18 H 0.2065 0.8991 0.1742 0.055 Uiso 1 calc . . R
C20 C 0.1733(2) 1.10657(16) 0.31201(16) 0.0471(5) Uani 1 d . . .
H20 H 0.1666 1.1861 0.3050 0.057 Uiso 1 calc . . R
C21 C 0.16086(19) 1.04346(16) 0.41400(15) 0.0463(5) Uani 1 d . . .
H21 H 0.1477 1.0810 0.4737 0.056 Uiso 1 calc . . R
C17 C 0.18293(19) 0.87241(16) 0.33490(15) 0.0439(4) Uani 1 d . . .
H17 H 0.1839 0.7934 0.3413 0.053 Uiso 1 calc . . R
C19 C 0.19524(18) 1.05502(15) 0.22080(15) 0.0426(4) Uani 1 d . . .
C28 C 0.43722(19) 1.25928(16) 0.69593(17) 0.0479(5) Uani 1 d . . .
C24 C 0.24882(19) 1.14644(17) 0.70459(17) 0.0516(5) Uani 1 d . . .
H24 H 0.1971 1.2066 0.7311 0.062 Uiso 1 calc . . R
C15 C 0.15913(18) 0.84923(15) 0.53144(14) 0.0406(4) Uani 1 d . . .
C37 C 0.5270(2) 1.30283(17) 0.62403(18) 0.0525(5) Uani 1 d . . .
H37 H 0.5597 1.2612 0.5702 0.063 Uiso 1 calc . . R
C38 C 0.2192(2) 1.12197(17) 0.10916(16) 0.0523(5) Uani 1 d . . .
C23 C 0.19272(19) 1.05213(18) 0.68819(17) 0.0500(5) Uani 1 d . . .
H23 H 0.1043 1.0485 0.7043 0.060 Uiso 1 calc . . R
C10 C 0.0655(2) 0.46084(18) 0.85659(18) 0.0573(5) Uani 1 d . . .
H10 H 0.0783 0.4366 0.9301 0.069 Uiso 1 calc . . R
C4 C 0.2944(2) 0.7991(2) 0.87415(17) 0.0587(6) Uani 1 d . . .
H4 H 0.3212 0.8676 0.8410 0.070 Uiso 1 calc . . R
C11 C 0.0050(2) 0.39509(18) 0.7984(2) 0.0625(6) Uani 1 d . . .
H11 H -0.0216 0.3269 0.8327 0.075 Uiso 1 calc . . R
C13 C 0.0206(2) 0.53054(18) 0.63946(18) 0.0573(5) Uani 1 d . . .
H13 H 0.0045 0.5544 0.5663 0.069 Uiso 1 calc . . R
C7 C 0.2141(2) 0.5974(2) 0.97612(17) 0.0614(6) Uani 1 d . . .
H7 H 0.1872 0.5300 1.0119 0.074 Uiso 1 calc . . R
C31 C 0.5218(2) 1.4710(2) 0.7120(2) 0.0668(7) Uani 1 d . . .
C36 C 0.5715(2) 1.40951(18) 0.6292(2) 0.0577(6) Uani 1 d . . .
C12 C -0.0172(2) 0.42918(19) 0.6889(2) 0.0635(6) Uani 1 d . . .
H12 H -0.0573 0.3837 0.6495 0.076 Uiso 1 calc . . R
C6 C 0.2855(3) 0.6584(2) 1.03096(19) 0.0723(7) Uani 1 d . . .
H6 H 0.3062 0.6322 1.1030 0.087 Uiso 1 calc . . R
C5 C 0.3266(3) 0.7581(2) 0.97989(19) 0.0706(7) Uani 1 d . . .
H5 H 0.3766 0.7982 1.0173 0.085 Uiso 1 calc . . R
C35 C 0.6584(2) 1.4573(2) 0.5517(2) 0.0717(7) Uani 1 d . . .
H35 H 0.6925 1.4164 0.4978 0.086 Uiso 1 calc . . R
C29 C 0.3917(2) 1.3214(2) 0.7797(2) 0.0633(6) Uani 1 d . . .
H29 H 0.3324 1.2922 0.8302 0.076 Uiso 1 calc . . R
C30 C 0.4333(3) 1.4231(2) 0.7877(2) 0.0766(8) Uani 1 d . . .
H30 H 0.4028 1.4618 0.8441 0.092 Uiso 1 calc . . R
C33 C 0.6429(3) 1.6253(3) 0.6359(4) 0.1021(12) Uani 1 d . . .
H33 H 0.6662 1.6978 0.6370 0.123 Uiso 1 calc . . R
C41 C 0.3524(3) 1.0730(3) 0.0673(3) 0.0997(11) Uani 1 d . . .
H41A H 0.4200 1.0780 0.1171 0.149 Uiso 1 calc . . GR
H41B H 0.3695 1.1160 -0.0016 0.149 Uiso 1 calc . . GR
H41C H 0.3516 0.9940 0.0600 0.149 Uiso 1 calc . . GR
C34 C 0.6925(3) 1.5631(2) 0.5556(3) 0.0895(10) Uani 1 d . . .
H34 H 0.7495 1.5940 0.5040 0.107 Uiso 1 calc . . R
C32 C 0.5605(3) 1.5811(2) 0.7133(3) 0.0940(10) Uani 1 d . . .
H32 H 0.5293 1.6232 0.7672 0.113 Uiso 1 calc . . R
C39 C 0.1119(4) 1.1114(3) 0.0325(2) 0.1132(12) Uani 1 d . . .
H39A H 0.1140 1.0322 0.0247 0.170 Uiso 1 calc . . GR
H39B H 0.1258 1.1557 -0.0365 0.170 Uiso 1 calc . . GR
H39C H 0.0278 1.1395 0.0606 0.170 Uiso 1 calc . . GR
C40 C 0.2217(4) 1.2489(2) 0.1117(2) 0.1064(12) Uani 1 d . . .
H40A H 0.1388 1.2823 0.1378 0.160 Uiso 1 calc . . GR
H40B H 0.2372 1.2872 0.0404 0.160 Uiso 1 calc . . GR
H40C H 0.2909 1.2575 0.1586 0.160 Uiso 1 calc . . GR


_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 C2 1.394(2) . ?
N1 C22 1.437(2) . ?
N1 C15 1.382(2) . ?
N2 C1 1.376(2) . ?
N2 C15 1.317(2) . ?
C14 C9 1.409(3) . ?
C14 C1 1.431(2) . ?
C14 C13 1.403(3) . ?
C25 C26 1.394(3) . ?
C25 C28 1.488(3) . ?
C25 C24 1.394(3) . ?
C9 C8 1.470(3) . ?
C9 C10 1.408(3) . ?
C2 C3 1.440(3) . ?
C2 C1 1.377(3) . ?
C3 C8 1.423(3) . ?
C3 C4 1.412(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.382(2) . ?
C22 C27 1.379(2) . ?
C22 C23 1.385(3) . ?
C8 C7 1.406(3) . ?
C16 C21 1.387(2) . ?
C16 C17 1.395(3) . ?
C16 C15 1.479(2) . ?
C27 H27 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.383(3) . ?
C18 C19 1.396(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.393(3) . ?
C20 C19 1.383(3) . ?
C21 H21 0.9300 . ?
C17 H17 0.9300 . ?
C19 C38 1.533(2) . ?
C28 C37 1.371(3) . ?
C28 C29 1.414(3) . ?
C24 H24 0.9300 . ?
C24 C23 1.377(3) . ?
C37 H37 0.9300 . ?
C37 C36 1.421(3) . ?
C38 C41 1.523(4) . ?
C38 C39 1.513(4) . ?
C38 C40 1.521(3) . ?
C23 H23 0.9300 . ?
C10 H10 0.9300 . ?
C10 C11 1.370(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.370(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.368(3) . ?
C31 C36 1.410(3) . ?
C31 C30 1.410(4) . ?
C31 C32 1.425(3) . ?
C36 C35 1.412(3) . ?
C12 H12 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.374(3) . ?
C5 H5 0.9300 . ?
C35 H35 0.9300 . ?
C35 C34 1.362(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.358(3) . ?
C30 H30 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.389(5) . ?
C33 C32 1.364(5) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C34 H34 0.9300 . ?
C32 H32 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 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
C2 N1 C22 126.91(15) . . ?
C15 N1 C2 106.24(14) . . ?
C15 N1 C22 126.84(15) . . ?
C15 N2 C1 104.90(15) . . ?
C9 C14 C1 118.14(17) . . ?
C13 C14 C9 120.40(17) . . ?
C13 C14 C1 121.46(18) . . ?
C26 C25 C28 122.17(17) . . ?
C26 C25 C24 117.71(17) . . ?
C24 C25 C28 120.08(17) . . ?
C14 C9 C8 119.84(17) . . ?
C10 C9 C14 116.81(18) . . ?
C10 C9 C8 123.35(18) . . ?
N1 C2 C3 131.92(17) . . ?
C1 C2 N1 104.93(15) . . ?
C1 C2 C3 123.07(16) . . ?
C8 C3 C2 115.86(17) . . ?
C4 C3 C2 124.96(18) . . ?
C4 C3 C8 119.15(18) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.21(17) . . ?
C27 C26 H26 119.4 . . ?
C27 C22 N1 120.53(16) . . ?
C27 C22 C23 120.17(17) . . ?
C23 C22 N1 119.30(16) . . ?
C3 C8 C9 121.39(17) . . ?
C7 C8 C9 121.01(18) . . ?
C7 C8 C3 117.56(19) . . ?
N2 C1 C14 126.85(17) . . ?
N2 C1 C2 111.57(15) . . ?
C2 C1 C14 121.58(17) . . ?
C21 C16 C17 117.99(16) . . ?
C21 C16 C15 124.88(16) . . ?
C17 C16 C15 117.13(16) . . ?
C26 C27 H27 120.1 . . ?
C22 C27 C26 119.78(17) . . ?
C22 C27 H27 120.1 . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.55(17) . . ?
C19 C18 H18 119.2 . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C19 C20 C21 122.27(17) . . ?
C16 C21 C20 120.30(17) . . ?
C16 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.94(17) . . ?
C18 C17 H17 119.5 . . ?
C18 C19 C38 120.13(17) . . ?
C20 C19 C18 116.81(17) . . ?
C20 C19 C38 123.06(17) . . ?
C37 C28 C25 121.23(18) . . ?
C37 C28 C29 118.39(19) . . ?
C29 C28 C25 120.24(19) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 C25 121.49(18) . . ?
C23 C24 H24 119.3 . . ?
N1 C15 C16 125.42(16) . . ?
N2 C15 N1 112.36(15) . . ?
N2 C15 C16 122.11(16) . . ?
C28 C37 H37 118.9 . . ?
C28 C37 C36 122.1(2) . . ?
C36 C37 H37 118.9 . . ?
C41 C38 C19 108.92(18) . . ?
C39 C38 C19 109.93(18) . . ?
C39 C38 C41 109.7(3) . . ?
C39 C38 C40 108.2(2) . . ?
C40 C38 C19 112.43(18) . . ?
C40 C38 C41 107.6(2) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.60(17) . . ?
C24 C23 H23 120.2 . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 121.9(2) . . ?
C11 C10 H10 119.0 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.5(2) . . ?
C5 C4 H4 119.7 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.67(19) . . ?
C12 C11 H11 119.7 . . ?
C14 C13 H13 119.5 . . ?
C12 C13 C14 121.0(2) . . ?
C12 C13 H13 119.5 . . ?
C8 C7 H7 119.0 . . ?
C6 C7 C8 121.9(2) . . ?
C6 C7 H7 119.0 . . ?
C36 C31 C30 119.0(2) . . ?
C36 C31 C32 118.1(3) . . ?
C30 C31 C32 122.9(3) . . ?
C31 C36 C37 118.2(2) . . ?
C31 C36 C35 119.6(2) . . ?
C35 C36 C37 122.1(2) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.2(2) . . ?
C13 C12 H12 120.4 . . ?
C7 C6 H6 119.9 . . ?
C7 C6 C5 120.2(2) . . ?
C5 C6 H6 119.9 . . ?
C4 C5 C6 120.6(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C36 C35 H35 119.8 . . ?
C34 C35 C36 120.4(3) . . ?
C34 C35 H35 119.8 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.0(2) . . ?
C30 C29 H29 119.5 . . ?
C31 C30 H30 119.4 . . ?
C29 C30 C31 121.2(2) . . ?
C29 C30 H30 119.4 . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.7(3) . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C35 C34 C33 120.6(3) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(3) . . ?
C33 C32 H32 119.7 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

_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_0325b
_database_code_depnum_ccdc_archive 'CCDC 1472365'
_audit_update_record             
;
2016-04-05 deposited with the CCDC.
2016-07-18 downloaded from the CCDC.
;
_audit_creation_date             2016-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C35 H28 N2'
_chemical_formula_sum            'C35 H28 N2'
_chemical_formula_weight         476.59
_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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.1648(6)
_cell_length_b                   11.4806(6)
_cell_length_c                   12.7298(6)
_cell_angle_alpha                95.203(4)
_cell_angle_beta                 97.220(5)
_cell_angle_gamma                102.374(5)
_cell_volume                     1288.31(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3740
_cell_measurement_temperature    287.7(2)
_cell_measurement_theta_max      28.7020
_cell_measurement_theta_min      3.8220
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8972
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.53
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      287.7(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0534
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -11.00  19.00   1.00   10.17    --   15.98  77.00  30.00   30
  2  ω    -11.00  83.00   1.00   10.17    --   15.98  77.00 -90.00   94
  3  ω     37.00  62.00   1.00   10.17    --   15.98 178.00 120.00   25
  4  ω    -81.00  -5.00   1.00   10.17    --  -17.23 -57.00  30.00   76
  5  ω    -49.00  43.00   1.00   10.17    --   15.98 -77.00 150.00   92
  6  ω    -85.00 -56.00   1.00   10.17    --  -17.23 -57.00   0.00   29
  7  ω    -60.00 -35.00   1.00   10.17    --  -17.23-178.00 120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0277084000
_diffrn_orient_matrix_UB_12      0.0124897000
_diffrn_orient_matrix_UB_13      0.0553805000
_diffrn_orient_matrix_UB_21      0.0214187000
_diffrn_orient_matrix_UB_22      0.0620857000
_diffrn_orient_matrix_UB_23      -0.0052692000
_diffrn_orient_matrix_UB_31      -0.0720724000
_diffrn_orient_matrix_UB_32      0.0070688000
_diffrn_orient_matrix_UB_33      0.0103407000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3539
_reflns_number_total             4524
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4524
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1582
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C31(H31), C30(H30), C27(H27), C25(H25), C14(H14), C17(H17),
 C13(H13), C18(H18), C11(H11), C1(H1), C12(H12), C23(H23), C4(H4), C20(H20),
 C3(H3), C21(H21), C2(H2), C22(H22)
2.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C34(H34A,H34B,H34C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
N1 N 0.30916(15) 0.41246(11) 0.49688(9) 0.0383(3) Uani 1 d . . .
C8 C 0.26446(18) 0.40133(13) 0.38851(11) 0.0357(4) Uani 1 d . . .
N2 N 0.43227(15) 0.29155(11) 0.41509(10) 0.0393(3) Uani 1 d . . .
C9 C 0.15630(18) 0.45611(13) 0.33383(12) 0.0377(4) Uani 1 d . . .
C16 C 0.48306(17) 0.33550(13) 0.61860(12) 0.0372(4) Uani 1 d . . .
C29 C 0.76094(18) 0.10312(13) 0.33626(12) 0.0392(4) Uani 1 d . . .
C6 C 0.30958(19) 0.29647(14) 0.22146(13) 0.0434(4) Uani 1 d . . .
C10 C 0.12450(19) 0.42965(15) 0.22111(12) 0.0428(4) Uani 1 d . . .
C7 C 0.33790(18) 0.32723(13) 0.33579(12) 0.0380(4) Uani 1 d . . .
C32 C 0.8781(2) 0.03832(15) 0.29969(14) 0.0484(4) Uani 1 d . . .
C28 C 0.78724(19) 0.22842(14) 0.34312(13) 0.0458(4) Uani 1 d . . .
H28 H 0.8786 0.2715 0.3278 0.055 Uiso 1 calc . . R
C24 C 0.6441(2) 0.25798(14) 0.74885(14) 0.0478(4) Uani 1 d . . .
C26 C 0.54639(18) 0.22765(13) 0.39462(12) 0.0393(4) Uani 1 d . . .
C15 C 0.40978(18) 0.34704(13) 0.51128(12) 0.0369(4) Uani 1 d . . .
C31 C 0.5179(2) 0.10437(14) 0.39057(14) 0.0485(5) Uani 1 d . . .
H31 H 0.4269 0.0621 0.4071 0.058 Uiso 1 calc . . R
C30 C 0.6239(2) 0.04392(14) 0.36206(14) 0.0465(4) Uani 1 d . . .
H30 H 0.6032 -0.0392 0.3600 0.056 Uiso 1 calc . . R
C27 C 0.68250(19) 0.28945(13) 0.37171(13) 0.0429(4) Uani 1 d . . .
H27 H 0.7034 0.3728 0.3757 0.051 Uiso 1 calc . . R
C25 C 0.58405(19) 0.26647(14) 0.64248(13) 0.0436(4) Uani 1 d . . .
H25 H 0.6144 0.2235 0.5870 0.052 Uiso 1 calc . . R
C14 C 0.08294(19) 0.53331(15) 0.38698(13) 0.0440(4) Uani 1 d . . .
H14 H 0.1061 0.5514 0.4607 0.053 Uiso 1 calc . . R
C5 C 0.20256(19) 0.35027(15) 0.16570(12) 0.0450(4) Uani 1 d . . .
C17 C 0.4415(2) 0.40254(15) 0.70495(13) 0.0453(4) Uani 1 d . . .
H17 H 0.3732 0.4505 0.6907 0.054 Uiso 1 calc . . R
C19 C 0.6011(2) 0.32563(15) 0.83320(13) 0.0483(4) Uani 1 d . . .
C13 C -0.0220(2) 0.58247(17) 0.33258(15) 0.0538(5) Uani 1 d . . .
H13 H -0.0700 0.6335 0.3690 0.065 Uiso 1 calc . . R
C18 C 0.4990(2) 0.39817(16) 0.80735(14) 0.0522(5) Uani 1 d . . .
H18 H 0.4705 0.4440 0.8618 0.063 Uiso 1 calc . . R
C11 C 0.0161(2) 0.48217(18) 0.16854(14) 0.0569(5) Uani 1 d . . .
H11 H -0.0074 0.4666 0.0947 0.068 Uiso 1 calc . . R
C1 C 0.3778(2) 0.21775(17) 0.16437(14) 0.0598(5) Uani 1 d . . .
H1 H 0.4471 0.1816 0.2009 0.072 Uiso 1 calc . . R
C12 C -0.0566(2) 0.55579(19) 0.22248(15) 0.0617(5) Uani 1 d . . .
H12 H -0.1294 0.5880 0.1852 0.074 Uiso 1 calc . . R
C23 C 0.7431(2) 0.18307(18) 0.77389(17) 0.0655(6) Uani 1 d . . .
H23 H 0.7728 0.1384 0.7192 0.079 Uiso 1 calc . . R
C35 C 0.8319(2) -0.09737(15) 0.30275(17) 0.0620(5) Uani 1 d . . .
H35A H 0.8223 -0.1132 0.3746 0.093 Uiso 1 calc . . GR
H35B H 0.9075 -0.1346 0.2779 0.093 Uiso 1 calc . . GR
H35C H 0.7369 -0.1294 0.2577 0.093 Uiso 1 calc . . GR
C4 C 0.1732(2) 0.32347(18) 0.05369(14) 0.0621(5) Uani 1 d . . .
H4 H 0.1049 0.3588 0.0151 0.074 Uiso 1 calc . . R
C20 C 0.6610(3) 0.3166(2) 0.93883(16) 0.0679(6) Uani 1 d . . .
H20 H 0.6351 0.3618 0.9950 0.081 Uiso 1 calc . . R
C3 C 0.2418(3) 0.2476(2) 0.00047(16) 0.0767(7) Uani 1 d . . .
H3 H 0.2202 0.2319 -0.0735 0.092 Uiso 1 calc . . R
C21 C 0.7560(3) 0.2431(2) 0.95997(19) 0.0784(7) Uani 1 d . . .
H21 H 0.7944 0.2383 1.0302 0.094 Uiso 1 calc . . R
C2 C 0.3437(3) 0.1936(2) 0.05576(16) 0.0733(6) Uani 1 d . . .
H2 H 0.3890 0.1407 0.0190 0.088 Uiso 1 calc . . R
C34 C 1.0297(2) 0.08746(19) 0.3713(2) 0.0787(7) Uani 1 d . . .
H34A H 1.0629 0.1718 0.3666 0.118 Uiso 1 calc . . GR
H34B H 1.1030 0.0461 0.3484 0.118 Uiso 1 calc . . GR
H34C H 1.0186 0.0754 0.4437 0.118 Uiso 1 calc . . GR
C22 C 0.7960(3) 0.1750(2) 0.8773(2) 0.0822(7) Uani 1 d . . .
H22 H 0.8595 0.1235 0.8926 0.099 Uiso 1 calc . . R
C33 C 0.8959(3) 0.0619(2) 0.18460(17) 0.0808(7) Uani 1 d . . .
H33A H 0.8004 0.0326 0.1394 0.121 Uiso 1 calc . . GR
H33B H 0.9688 0.0212 0.1601 0.121 Uiso 1 calc . . GR
H33C H 0.9296 0.1467 0.1823 0.121 Uiso 1 calc . . GR


_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 1.3751(19) . ?
N1 C15 1.314(2) . ?
C8 C9 1.427(2) . ?
C8 C7 1.372(2) . ?
N2 C7 1.394(2) . ?
N2 C26 1.436(2) . ?
N2 C15 1.3877(19) . ?
C9 C10 1.419(2) . ?
C9 C14 1.399(2) . ?
C16 C15 1.475(2) . ?
C16 C25 1.365(2) . ?
C16 C17 1.422(2) . ?
C29 C32 1.526(2) . ?
C29 C28 1.399(2) . ?
C29 C30 1.387(2) . ?
C6 C7 1.443(2) . ?
C6 C5 1.418(2) . ?
C6 C1 1.405(2) . ?
C10 C5 1.459(2) . ?
C10 C11 1.401(2) . ?
C32 C35 1.530(2) . ?
C32 C34 1.527(3) . ?
C32 C33 1.536(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.369(2) . ?
C24 C25 1.416(2) . ?
C24 C19 1.413(3) . ?
C24 C23 1.406(3) . ?
C26 C31 1.378(2) . ?
C26 C27 1.376(2) . ?
C31 H31 0.9300 . ?
C31 C30 1.375(2) . ?
C30 H30 0.9300 . ?
C27 H27 0.9300 . ?
C25 H25 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.363(2) . ?
C5 C4 1.410(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.353(2) . ?
C19 C18 1.408(3) . ?
C19 C20 1.409(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.388(3) . ?
C18 H18 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.371(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.368(3) . ?
C12 H12 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.363(3) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C4 H4 0.9300 . ?
C4 C3 1.359(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.356(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.383(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.386(3) . ?
C2 H2 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C22 H22 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 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
C15 N1 C8 105.99(12) . . ?
N1 C8 C9 126.86(13) . . ?
C7 C8 N1 110.81(14) . . ?
C7 C8 C9 122.32(14) . . ?
C7 N2 C26 124.13(12) . . ?
C15 N2 C7 106.24(12) . . ?
C15 N2 C26 128.78(14) . . ?
C10 C9 C8 117.33(14) . . ?
C14 C9 C8 122.58(14) . . ?
C14 C9 C10 120.08(16) . . ?
C25 C16 C15 126.55(15) . . ?
C25 C16 C17 117.65(15) . . ?
C17 C16 C15 115.79(14) . . ?
C28 C29 C32 120.26(14) . . ?
C30 C29 C32 123.34(14) . . ?
C30 C29 C28 116.40(15) . . ?
C5 C6 C7 115.64(14) . . ?
C1 C6 C7 124.90(17) . . ?
C1 C6 C5 119.46(15) . . ?
C9 C10 C5 119.99(16) . . ?
C11 C10 C9 116.80(15) . . ?
C11 C10 C5 123.21(15) . . ?
C8 C7 N2 105.49(13) . . ?
C8 C7 C6 122.83(15) . . ?
N2 C7 C6 131.66(14) . . ?
C29 C32 C35 112.26(14) . . ?
C29 C32 C34 109.65(14) . . ?
C29 C32 C33 108.39(15) . . ?
C35 C32 C33 108.76(15) . . ?
C34 C32 C35 108.68(16) . . ?
C34 C32 C33 109.05(17) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 C29 121.97(15) . . ?
C27 C28 H28 119.0 . . ?
C19 C24 C25 118.94(16) . . ?
C23 C24 C25 122.42(17) . . ?
C23 C24 C19 118.63(17) . . ?
C31 C26 N2 120.88(14) . . ?
C27 C26 N2 119.51(14) . . ?
C27 C26 C31 119.46(15) . . ?
N1 C15 N2 111.47(14) . . ?
N1 C15 C16 121.92(14) . . ?
N2 C15 C16 126.60(14) . . ?
C26 C31 H31 120.0 . . ?
C30 C31 C26 120.00(15) . . ?
C30 C31 H31 120.0 . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 122.05(14) . . ?
C31 C30 H30 119.0 . . ?
C28 C27 C26 120.10(14) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C16 C25 C24 122.27(16) . . ?
C16 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C9 C14 H14 119.4 . . ?
C13 C14 C9 121.14(16) . . ?
C13 C14 H14 119.4 . . ?
C6 C5 C10 121.86(14) . . ?
C4 C5 C6 117.29(16) . . ?
C4 C5 C10 120.85(17) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.52(16) . . ?
C18 C17 H17 119.2 . . ?
C18 C19 C24 118.19(16) . . ?
C18 C19 C20 123.16(18) . . ?
C20 C19 C24 118.64(18) . . ?
C14 C13 H13 120.2 . . ?
C14 C13 C12 119.57(17) . . ?
C12 C13 H13 120.2 . . ?
C17 C18 C19 121.41(16) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C10 C11 H11 118.9 . . ?
C12 C11 C10 122.12(16) . . ?
C12 C11 H11 118.9 . . ?
C6 C1 H1 119.6 . . ?
C2 C1 C6 120.9(2) . . ?
C2 C1 H1 119.6 . . ?
C13 C12 H12 119.9 . . ?
C11 C12 C13 120.27(18) . . ?
C11 C12 H12 119.9 . . ?
C24 C23 H23 119.6 . . ?
C22 C23 C24 120.8(2) . . ?
C22 C23 H23 119.6 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C5 C4 H4 119.0 . . ?
C3 C4 C5 121.9(2) . . ?
C3 C4 H4 119.0 . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.1(2) . . ?
C21 C20 H20 119.5 . . ?
C4 C3 H3 119.8 . . ?
C4 C3 C2 120.34(18) . . ?
C2 C3 H3 119.8 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.3(2) . . ?
C22 C21 H21 119.8 . . ?
C1 C2 C3 120.09(19) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C23 C22 C21 120.5(2) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.273
_oxdiff_exptl_absorpt_empirical_full_min 0.643
