# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_20161212-tpa-bm
_database_code_depnum_ccdc_archive 'CCDC 1818464'
_audit_update_record             
;
2018-01-22 deposited with the CCDC.
2018-12-12 downloaded from the CCDC.
;
_audit_creation_date             2016-12-13
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2015.09.16 svn.r3215 for OlexSys, GUI svn.r5097)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C39 H29 N3'
_chemical_formula_sum            'C37 H30 N5'
_chemical_formula_weight         544.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N'
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'

_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.0955(8)
_cell_length_b                   12.6286(4)
_cell_length_c                   27.3459(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.965(4)
_cell_angle_gamma                90
_cell_volume                     5944.4(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3865
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.1420
_cell_measurement_theta_min      3.5000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            11011
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.327
_diffrn_reflns_theta_min         4.342
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   28.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827   57.0000  -30.0000 68

#__ type_ start__ end____ width___ exp.time_
  2 omega   73.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827   57.0000    0.0000 31

#__ type_ start__ end____ width___ exp.time_
  3 omega   29.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827   77.0000 -150.0000 75

#__ type_ start__ end____ width___ exp.time_
  4 omega   64.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827  178.0000 -120.0000 42

#__ type_ start__ end____ width___ exp.time_
  5 omega   88.00  113.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega  137.00  177.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000 -120.0000 40

#__ type_ start__ end____ width___ exp.time_
  7 omega   99.00  168.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000   30.0000 69

#__ type_ start__ end____ width___ exp.time_
  8 omega   55.00  109.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -120.0000 54

#__ type_ start__ end____ width___ exp.time_
  9 omega   52.00   91.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 39

#__ type_ start__ end____ width___ exp.time_
 10 omega   44.00   95.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -90.0000 51

#__ type_ start__ end____ width___ exp.time_
 11 omega   48.00   89.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -180.0000 41

#__ type_ start__ end____ width___ exp.time_
 12 omega   49.00   98.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000 -150.0000 49

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00   76.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 37

#__ type_ start__ end____ width___ exp.time_
 14 omega   34.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827  -99.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 15 omega   42.00   74.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 32

#__ type_ start__ end____ width___ exp.time_
 16 omega   43.00   91.00   1.0000    3.3200
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 48

#__ type_ start__ end____ width___ exp.time_
 17 omega  -31.00   50.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.5827  -38.0000   60.0000 81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0772712000
_diffrn_orient_matrix_UB_12      0.0424657000
_diffrn_orient_matrix_UB_13      0.0362861000
_diffrn_orient_matrix_UB_21      -0.0321456000
_diffrn_orient_matrix_UB_22      -0.0100936000
_diffrn_orient_matrix_UB_23      0.0458160000
_diffrn_orient_matrix_UB_31      0.0317239000
_diffrn_orient_matrix_UB_32      -0.1139156000
_diffrn_orient_matrix_UB_33      0.0095454000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4497
_reflns_number_total             5737
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5737
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      0.913
_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)+(0.1091P)²+1.8638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1687
_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:
 C5(H5), C42(H42), C30(H30), C3(H3), C6(H6), C26(H26), C29(H29), C32(H32),
 C27(H27), C2(H2), C41(H41), C38(H38), C36(H36), C28(H28), C18(H18), C35(H35),
 C34(H34), C33(H33), C19(H19), C40(H40), C11(H11), C9(H9), C39(H39), C10(H10),
 C13(H13), C16(H16), C12(H12), C17(H17)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
N20 N 0.62145(7) 0.75600(10) 0.48801(5) 0.0417(3) Uani 1 1 d . . . . .
N22 N 0.67767(7) 0.64538(10) 0.55128(5) 0.0445(3) Uani 1 1 d . . . . .
C23 C 0.64061(9) 0.58701(12) 0.50779(5) 0.0426(3) Uani 1 1 d . . . . .
C21 C 0.66473(8) 0.74544(12) 0.53871(6) 0.0422(3) Uani 1 1 d . . . . .
C25 C 0.58684(9) 0.85117(12) 0.46170(5) 0.0424(3) Uani 1 1 d . . . . .
C24 C 0.60441(9) 0.65460(12) 0.46821(5) 0.0423(3) Uani 1 1 d . . . . .
N7 N 0.76250(12) 1.07262(16) 0.68792(7) 0.0815(6) Uani 1 1 d . . . . .
C4 C 0.69005(9) 0.83373(13) 0.57532(6) 0.0455(3) Uani 1 1 d . . . . .
C31 C 0.64716(9) 0.47072(12) 0.50865(6) 0.0457(4) Uani 1 1 d . . . . .
C5 C 0.72247(9) 0.92676(14) 0.56474(6) 0.0498(4) Uani 1 1 d . . . . .
H5 H 0.7282 0.9364 0.5324 0.060 Uiso 1 1 calc R . . . .
C37 C 0.55273(9) 0.63949(13) 0.41512(6) 0.0473(4) Uani 1 1 d . . . . .
C42 C 0.57564(11) 0.66638(14) 0.37293(6) 0.0555(4) Uani 1 1 d . . . . .
H42 H 0.6252 0.6931 0.3776 0.067 Uiso 1 1 calc R . . . .
C30 C 0.62697(10) 0.91338(14) 0.43733(7) 0.0525(4) Uani 1 1 d . . . . .
H30 H 0.6769 0.8947 0.4378 0.063 Uiso 1 1 calc R . . . .
C8 C 0.71937(16) 1.08651(16) 0.72333(8) 0.0765(6) Uani 1 1 d . . . . .
C3 C 0.68244(11) 0.82148(14) 0.62432(6) 0.0564(4) Uani 1 1 d . . . . .
H3 H 0.6603 0.7599 0.6322 0.068 Uiso 1 1 calc R . . . .
C6 C 0.74653(10) 1.00585(14) 0.60131(7) 0.0564(4) Uani 1 1 d . . . . .
H6 H 0.7677 1.0680 0.5931 0.068 Uiso 1 1 calc R . . . .
C26 C 0.51204(10) 0.87652(16) 0.46004(7) 0.0587(4) Uani 1 1 d . . . . .
H26 H 0.4848 0.8333 0.4760 0.070 Uiso 1 1 calc R . . . .
C1 C 0.73926(11) 0.99304(15) 0.65028(7) 0.0609(5) Uani 1 1 d . . . . .
C29 C 0.59233(12) 1.00413(16) 0.41200(8) 0.0649(5) Uani 1 1 d . . . . .
H29 H 0.6195 1.0475 0.3960 0.078 Uiso 1 1 calc R . . . .
C32 C 0.69004(11) 0.41960(15) 0.55304(7) 0.0574(4) Uani 1 1 d . . . . .
H32 H 0.7150 0.4594 0.5820 0.069 Uiso 1 1 calc R . . . .
C27 C 0.47785(12) 0.96707(19) 0.43425(8) 0.0721(6) Uani 1 1 d . . . . .
H27 H 0.4275 0.9851 0.4331 0.087 Uiso 1 1 calc R . . . .
C2 C 0.70732(13) 0.89927(16) 0.66116(7) 0.0655(5) Uani 1 1 d . . . . .
H2 H 0.7027 0.8888 0.6937 0.079 Uiso 1 1 calc R . . . .
C14 C 0.82142(16) 1.14578(17) 0.68835(8) 0.0793(7) Uani 1 1 d . . . . .
C41 C 0.52480(15) 0.65354(19) 0.32380(7) 0.0752(6) Uani 1 1 d . . . . .
H41 H 0.5407 0.6715 0.2956 0.090 Uiso 1 1 calc R . . . .
C38 C 0.47855(12) 0.6006(2) 0.40709(8) 0.0782(7) Uani 1 1 d . . . . .
H38 H 0.4622 0.5821 0.4350 0.094 Uiso 1 1 calc R . . . .
C36 C 0.61344(14) 0.40780(15) 0.46601(7) 0.0699(6) Uani 1 1 d . . . . .
H36 H 0.5857 0.4395 0.4351 0.084 Uiso 1 1 calc R . . . .
C28 C 0.51794(13) 1.03033(16) 0.41038(8) 0.0688(5) Uani 1 1 d . . . . .
H28 H 0.4947 1.0910 0.3931 0.083 Uiso 1 1 calc R . . . .
C18 C 0.9472(2) 1.1853(3) 0.68063(12) 0.1219(12) Uani 1 1 d . . . . .
H18 H 0.9926 1.1632 0.6745 0.146 Uiso 1 1 calc R . . . .
C35 C 0.62034(16) 0.29869(16) 0.46861(9) 0.0793(6) Uani 1 1 d . . . . .
H35 H 0.5968 0.2582 0.4396 0.095 Uiso 1 1 calc R . . . .
C34 C 0.66096(13) 0.24984(15) 0.51292(9) 0.0685(5) Uani 1 1 d . . . . .
H34 H 0.6647 0.1764 0.5146 0.082 Uiso 1 1 calc R . . . .
C33 C 0.69652(13) 0.31061(16) 0.55522(8) 0.0691(5) Uani 1 1 d . . . . .
H33 H 0.7253 0.2781 0.5857 0.083 Uiso 1 1 calc R . . . .
C15 C 0.8129(2) 1.2516(2) 0.69856(10) 0.1070(11) Uani 1 1 d . . . . .
H15 H 0.759(2) 1.277(3) 0.7002(13) 0.128 Uiso 1 1 d R . . . .
C19 C 0.88929(16) 1.1126(2) 0.67989(10) 0.0937(8) Uani 1 1 d . . . . .
H19 H 0.8962 1.0415 0.6737 0.112 Uiso 1 1 calc R . . . .
C40 C 0.45184(16) 0.6149(2) 0.31616(8) 0.0907(8) Uani 1 1 d . . . . .
H40 H 0.4182 0.6061 0.2830 0.109 Uiso 1 1 calc R . . . .
C11 C 0.6351(3) 1.1153(2) 0.79148(12) 0.1149(12) Uani 1 1 d . . . . .
H11 H 0.6066 1.1250 0.8142 0.138 Uiso 1 1 calc R . . . .
C9 C 0.7571(2) 1.09091(18) 0.77569(9) 0.0928(8) Uani 1 1 d . . . . .
H9 H 0.8108 1.0841 0.7883 0.111 Uiso 1 1 calc R . . . .
C39 C 0.42835(15) 0.5891(3) 0.35756(10) 0.0994(9) Uani 1 1 d . . . . .
H39 H 0.3783 0.5637 0.3525 0.119 Uiso 1 1 calc R . . . .
C10 C 0.7134(3) 1.1058(2) 0.80966(9) 0.1085(12) Uani 1 1 d . . . . .
H10 H 0.7384 1.1092 0.8449 0.130 Uiso 1 1 calc R . . . .
C13 C 0.64030(19) 1.0972(3) 0.70580(9) 0.1056(10) Uani 1 1 d . . . . .
H13 H 0.6145 1.0952 0.6707 0.127 Uiso 1 1 calc R . . . .
C16 C 0.8703(4) 1.3221(3) 0.69999(13) 0.145(2) Uani 1 1 d . . . . .
H16 H 0.8642 1.3928 0.7075 0.174 Uiso 1 1 calc R . . . .
C12 C 0.5983(2) 1.1108(3) 0.74010(12) 0.1272(14) Uani 1 1 d . . . . .
H12 H 0.5445 1.1169 0.7278 0.153 Uiso 1 1 calc R . . . .
C17 C 0.9367(3) 1.2909(4) 0.69055(13) 0.1395(18) Uani 1 1 d . . . . .
H17 H 0.9749 1.3403 0.6908 0.167 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
N20 C21 1.3724(18) . ?
N20 C25 1.4409(19) . ?
N20 C24 1.3875(19) . ?
N22 C23 1.3839(19) . ?
N22 C21 1.312(2) . ?
C23 C24 1.376(2) . ?
C23 C31 1.473(2) . ?
C21 C4 1.474(2) . ?
C25 C30 1.374(2) . ?
C25 C26 1.378(2) . ?
C24 C37 1.477(2) . ?
N7 C8 1.430(3) . ?
N7 C1 1.407(2) . ?
N7 C14 1.408(3) . ?
C4 C5 1.383(2) . ?
C4 C3 1.397(2) . ?
C31 C32 1.382(2) . ?
C31 C36 1.387(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(2) . ?
C37 C42 1.383(2) . ?
C37 C38 1.382(3) . ?
C42 H42 0.9300 . ?
C42 C41 1.384(3) . ?
C30 H30 0.9300 . ?
C30 C29 1.385(3) . ?
C8 C9 1.384(3) . ?
C8 C13 1.368(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.380(2) . ?
C6 H6 0.9300 . ?
C6 C1 1.395(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.385(3) . ?
C1 C2 1.390(3) . ?
C29 H29 0.9300 . ?
C29 C28 1.374(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.381(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.372(3) . ?
C2 H2 0.9300 . ?
C14 C15 1.384(3) . ?
C14 C19 1.383(4) . ?
C41 H41 0.9300 . ?
C41 C40 1.362(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.386(3) . ?
C36 H36 0.9300 . ?
C36 C35 1.383(3) . ?
C28 H28 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.388(4) . ?
C18 C17 1.385(6) . ?
C35 H35 0.9300 . ?
C35 C34 1.356(3) . ?
C34 H34 0.9300 . ?
C34 C33 1.372(3) . ?
C33 H33 0.9300 . ?
C15 H15 1.04(3) . ?
C15 C16 1.360(6) . ?
C19 H19 0.9300 . ?
C40 H40 0.9300 . ?
C40 C39 1.366(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.354(5) . ?
C11 C12 1.358(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.406(5) . ?
C39 H39 0.9300 . ?
C10 H10 0.9300 . ?
C13 H13 0.9300 . ?
C13 C12 1.388(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.364(6) . ?
C12 H12 0.9300 . ?
C17 H17 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
C21 N20 C25 127.60(12) . . ?
C21 N20 C24 107.07(12) . . ?
C24 N20 C25 124.39(12) . . ?
C21 N22 C23 106.74(13) . . ?
N22 C23 C31 120.14(14) . . ?
C24 C23 N22 109.43(14) . . ?
C24 C23 C31 130.37(14) . . ?
N20 C21 C4 125.00(13) . . ?
N22 C21 N20 111.01(13) . . ?
N22 C21 C4 123.91(13) . . ?
C30 C25 N20 120.39(14) . . ?
C30 C25 C26 120.79(15) . . ?
C26 C25 N20 118.78(15) . . ?
N20 C24 C37 120.01(13) . . ?
C23 C24 N20 105.72(12) . . ?
C23 C24 C37 134.17(14) . . ?
C1 N7 C8 118.7(2) . . ?
C14 N7 C8 118.95(18) . . ?
C14 N7 C1 122.0(2) . . ?
C5 C4 C21 124.31(14) . . ?
C5 C4 C3 117.93(15) . . ?
C3 C4 C21 117.75(15) . . ?
C32 C31 C23 120.01(15) . . ?
C32 C31 C36 116.93(16) . . ?
C36 C31 C23 123.05(15) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.38(16) . . ?
C6 C5 H5 119.3 . . ?
C42 C37 C24 121.76(15) . . ?
C38 C37 C24 119.47(15) . . ?
C38 C37 C42 118.74(16) . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 120.03(18) . . ?
C41 C42 H42 120.0 . . ?
C25 C30 H30 120.3 . . ?
C25 C30 C29 119.37(16) . . ?
C29 C30 H30 120.3 . . ?
C9 C8 N7 120.5(3) . . ?
C13 C8 N7 120.34(19) . . ?
C13 C8 C9 119.1(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 C4 121.00(18) . . ?
C2 C3 H3 119.5 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C1 120.52(18) . . ?
C1 C6 H6 119.7 . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.25(18) . . ?
C27 C26 H26 120.4 . . ?
C6 C1 N7 121.6(2) . . ?
C2 C1 N7 120.16(19) . . ?
C2 C1 C6 118.23(16) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 C30 120.22(19) . . ?
C28 C29 H29 119.9 . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C33 121.36(18) . . ?
C33 C32 H32 119.3 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.28(18) . . ?
C28 C27 H27 119.9 . . ?
C3 C2 C1 120.94(17) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C15 C14 N7 120.3(3) . . ?
C19 C14 N7 120.6(2) . . ?
C19 C14 C15 119.1(3) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 C42 120.90(19) . . ?
C40 C41 H41 119.6 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.3(2) . . ?
C39 C38 H38 119.9 . . ?
C31 C36 H36 119.4 . . ?
C35 C36 C31 121.20(19) . . ?
C35 C36 H36 119.4 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.07(18) . . ?
C27 C28 H28 120.0 . . ?
C19 C18 H18 120.3 . . ?
C19 C18 C17 119.4(4) . . ?
C17 C18 H18 120.3 . . ?
C36 C35 H35 119.5 . . ?
C34 C35 C36 121.0(2) . . ?
C34 C35 H35 119.5 . . ?
C35 C34 H34 120.6 . . ?
C35 C34 C33 118.87(19) . . ?
C33 C34 H34 120.6 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.64(19) . . ?
C34 C33 H33 119.7 . . ?
C14 C15 H15 118(2) . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H15 121(2) . . ?
C14 C19 H19 119.9 . . ?
C18 C19 C14 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C41 C40 H40 120.2 . . ?
C41 C40 C39 119.55(19) . . ?
C39 C40 H40 120.2 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.5(2) . . ?
C40 C39 H39 119.8 . . ?
C11 C10 C9 120.4(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C8 C13 H13 119.8 . . ?
C8 C13 C12 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.1(4) . . ?
C17 C16 H16 119.5 . . ?
C11 C12 C13 120.6(4) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.8(4) . . ?
C16 C17 H17 120.1 . . ?

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
N20 C21 C4 C5 -45.9(2) . . . . ?
N20 C21 C4 C3 135.63(16) . . . . ?
N20 C25 C30 C29 179.58(15) . . . . ?
N20 C25 C26 C27 -179.13(16) . . . . ?
N20 C24 C37 C42 70.0(2) . . . . ?
N20 C24 C37 C38 -107.9(2) . . . . ?
N22 C23 C24 N20 1.27(16) . . . . ?
N22 C23 C24 C37 -175.00(16) . . . . ?
N22 C23 C31 C32 0.3(2) . . . . ?
N22 C23 C31 C36 -178.03(17) . . . . ?
N22 C21 C4 C5 137.55(17) . . . . ?
N22 C21 C4 C3 -40.9(2) . . . . ?
C23 N22 C21 N20 -1.11(17) . . . . ?
C23 N22 C21 C4 175.83(14) . . . . ?
C23 C24 C37 C42 -114.1(2) . . . . ?
C23 C24 C37 C38 67.9(3) . . . . ?
C23 C31 C32 C33 179.24(17) . . . . ?
C23 C31 C36 C35 -179.3(2) . . . . ?
C21 N20 C25 C30 91.24(19) . . . . ?
C21 N20 C25 C26 -90.9(2) . . . . ?
C21 N20 C24 C23 -1.88(16) . . . . ?
C21 N20 C24 C37 175.02(13) . . . . ?
C21 N22 C23 C24 -0.13(17) . . . . ?
C21 N22 C23 C31 177.20(13) . . . . ?
C21 C4 C5 C6 -178.65(15) . . . . ?
C21 C4 C3 C2 177.79(16) . . . . ?
C25 N20 C21 N22 171.08(14) . . . . ?
C25 N20 C21 C4 -5.8(2) . . . . ?
C25 N20 C24 C23 -171.49(13) . . . . ?
C25 N20 C24 C37 5.4(2) . . . . ?
C25 C30 C29 C28 -1.4(3) . . . . ?
C25 C26 C27 C28 0.4(3) . . . . ?
C24 N20 C21 N22 1.91(17) . . . . ?
C24 N20 C21 C4 -174.98(14) . . . . ?
C24 N20 C25 C30 -101.33(18) . . . . ?
C24 N20 C25 C26 76.6(2) . . . . ?
C24 C23 C31 C32 177.04(16) . . . . ?
C24 C23 C31 C36 -1.3(3) . . . . ?
C24 C37 C42 C41 -178.35(18) . . . . ?
C24 C37 C38 C39 177.9(2) . . . . ?
N7 C8 C9 C10 179.3(2) . . . . ?
N7 C8 C13 C12 -179.9(3) . . . . ?
N7 C1 C2 C3 178.38(19) . . . . ?
N7 C14 C15 C16 178.7(3) . . . . ?
N7 C14 C19 C18 -179.7(2) . . . . ?
C4 C5 C6 C1 0.6(3) . . . . ?
C4 C3 C2 C1 1.3(3) . . . . ?
C31 C23 C24 N20 -175.70(15) . . . . ?
C31 C23 C24 C37 8.0(3) . . . . ?
C31 C32 C33 C34 0.7(3) . . . . ?
C31 C36 C35 C34 -0.6(4) . . . . ?
C5 C4 C3 C2 -0.7(3) . . . . ?
C5 C6 C1 N7 -179.33(17) . . . . ?
C5 C6 C1 C2 -0.1(3) . . . . ?
C37 C42 C41 C40 0.2(3) . . . . ?
C37 C38 C39 C40 0.7(5) . . . . ?
C42 C37 C38 C39 -0.1(4) . . . . ?
C42 C41 C40 C39 0.4(4) . . . . ?
C30 C25 C26 C27 -1.3(3) . . . . ?
C30 C29 C28 C27 0.5(3) . . . . ?
C8 N7 C1 C6 145.7(2) . . . . ?
C8 N7 C1 C2 -33.5(3) . . . . ?
C8 N7 C14 C15 -35.2(3) . . . . ?
C8 N7 C14 C19 143.1(2) . . . . ?
C8 C9 C10 C11 0.3(4) . . . . ?
C8 C13 C12 C11 0.9(6) . . . . ?
C3 C4 C5 C6 -0.2(2) . . . . ?
C6 C1 C2 C3 -0.9(3) . . . . ?
C26 C25 C30 C29 1.7(3) . . . . ?
C26 C27 C28 C29 -0.1(3) . . . . ?
C1 N7 C8 C9 129.7(2) . . . . ?
C1 N7 C8 C13 -51.3(3) . . . . ?
C1 N7 C14 C15 137.9(2) . . . . ?
C1 N7 C14 C19 -43.7(3) . . . . ?
C32 C31 C36 C35 2.3(3) . . . . ?
C14 N7 C8 C9 -57.0(3) . . . . ?
C14 N7 C8 C13 122.1(3) . . . . ?
C14 N7 C1 C6 -27.5(3) . . . . ?
C14 N7 C1 C2 153.3(2) . . . . ?
C14 C15 C16 C17 1.2(5) . . . . ?
C41 C40 C39 C38 -0.9(5) . . . . ?
C38 C37 C42 C41 -0.4(3) . . . . ?
C36 C31 C32 C33 -2.3(3) . . . . ?
C36 C35 C34 C33 -1.1(4) . . . . ?
C35 C34 C33 C32 1.1(3) . . . . ?
C15 C14 C19 C18 -1.3(4) . . . . ?
C15 C16 C17 C18 -1.7(6) . . . . ?
C19 C14 C15 C16 0.3(4) . . . . ?
C19 C18 C17 C16 0.7(5) . . . . ?
C9 C8 C13 C12 -0.8(5) . . . . ?
C10 C11 C12 C13 -0.4(6) . . . . ?
C13 C8 C9 C10 0.2(4) . . . . ?
C12 C11 C10 C9 -0.2(5) . . . . ?
C17 C18 C19 C14 0.8(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-12-12
_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_20161212-tpa-bm-or
_database_code_depnum_ccdc_archive 'CCDC 1818466'
_audit_update_record             
;
2018-01-22 deposited with the CCDC.
2018-12-12 downloaded from the CCDC.
;
_audit_creation_date             2016-12-13
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2015.09.16 svn.r3215 for OlexSys, GUI svn.r5097)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C39 H29 N3 O2'
_chemical_formula_sum            'C39 H29 N3 O2'
_chemical_formula_weight         571.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N'
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'

_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                   8.2965(9)
_cell_length_b                   13.0985(17)
_cell_length_c                   14.7393(14)
_cell_angle_alpha                98.478(9)
_cell_angle_beta                 94.853(8)
_cell_angle_gamma                106.655(10)
_cell_volume                     1504.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2552
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.9410
_cell_measurement_theta_min      4.1930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             600
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9752
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.284
_diffrn_reflns_theta_min         4.272
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0802
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   43.00   90.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7077   57.0000   60.0000 47

#__ type_ start__ end____ width___ exp.time_
  2 omega   18.00   54.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7077   38.0000  150.0000 36

#__ type_ start__ end____ width___ exp.time_
  3 omega    9.00   38.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7077  -99.0000   90.0000 29

#__ type_ start__ end____ width___ exp.time_
  4 omega   70.00  104.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7077   57.0000   90.0000 34

#__ type_ start__ end____ width___ exp.time_
  5 omega   18.00   98.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7077   38.0000  -90.0000 80

#__ type_ start__ end____ width___ exp.time_
  6 omega   -2.00   76.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7077  -99.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
  7 omega   10.00  103.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7077   77.0000  -60.0000 93

#__ type_ start__ end____ width___ exp.time_
  8 omega   41.00   66.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7077  -99.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
  9 omega   54.00  104.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7077   57.0000    0.0000 50

#__ type_ start__ end____ width___ exp.time_
 10 omega   76.00  107.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7077 -178.0000   90.0000 31

#__ type_ start__ end____ width___ exp.time_
 11 omega   70.00  103.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -       36.7077   38.0000  150.0000 33

#__ type_ start__ end____ width___ exp.time_
 12 omega   39.00  109.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000   60.0000 70

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00   80.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   30.0000 41

#__ type_ start__ end____ width___ exp.time_
 14 omega   41.00  117.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000   90.0000 76

#__ type_ start__ end____ width___ exp.time_
 15 omega   94.00  157.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   77.0000 -150.0000 63

#__ type_ start__ end____ width___ exp.time_
 16 omega  106.00  176.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000 -180.0000 70

#__ type_ start__ end____ width___ exp.time_
 17 omega   44.00   92.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -120.0000 48

#__ type_ start__ end____ width___ exp.time_
 18 omega   62.00   88.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   63.00  109.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000  -30.0000 46

#__ type_ start__ end____ width___ exp.time_
 20 omega  111.00  174.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -90.0000 63

#__ type_ start__ end____ width___ exp.time_
 21 omega   50.00   91.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 41

#__ type_ start__ end____ width___ exp.time_
 22 omega   81.00  107.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 23 omega   53.00   91.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 38

#__ type_ start__ end____ width___ exp.time_
 24 omega   40.00   96.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  150.0000 56

#__ type_ start__ end____ width___ exp.time_
 25 omega  103.00  128.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 26 omega   39.00   65.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -95.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 27 omega   46.00  116.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 70

#__ type_ start__ end____ width___ exp.time_
 28 omega  106.00  168.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -60.0000 62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1336709000
_diffrn_orient_matrix_UB_12      -0.0747199000
_diffrn_orient_matrix_UB_13      0.0469235000
_diffrn_orient_matrix_UB_21      -0.0308991000
_diffrn_orient_matrix_UB_22      0.0998921000
_diffrn_orient_matrix_UB_23      0.0562424000
_diffrn_orient_matrix_UB_31      -0.1393863000
_diffrn_orient_matrix_UB_32      -0.0036288000
_diffrn_orient_matrix_UB_33      -0.0774985000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3811
_reflns_number_total             5762
_reflns_odcompleteness_completeness 99.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5762
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0863
_refine_ls_restrained_S_all      1.079
_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)+(0.1712P)²+0.1042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2375
_refine_ls_wR_factor_ref         0.2982
_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:
 C5(H5), C6(H6), C3(H3), C2(H2), C16(H16), C34(H34), C22(H22), C28(H28),
 C26(H26), C38(H38), C32(H32), C25(H25), C23(H23), C20(H20), C37(H37), C36(H36),
  C19(H19), C31(H31), C35(H35), C30(H30), C40(H40), C42(H42), C17(H17),
 C18(H18), C24(H24), C29(H29), C39(H39), C43(H43), C0AA(H0AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
N14 N 0.4577(3) 0.1226(2) 0.36176(17) 0.0594(6) Uani 1 1 d . . . . .
C4 C 0.5521(4) 0.1723(2) 0.44764(19) 0.0520(6) Uani 1 1 d . . . . .
O10 O 0.8350(3) 0.4044(2) 0.91352(17) 0.0745(7) Uani 1 1 d . . . . .
O13 O 1.1402(3) 0.5413(2) 0.6549(2) 0.0787(7) Uani 1 1 d . . . . .
C1 C 0.7429(4) 0.2724(2) 0.62300(18) 0.0499(6) Uani 1 1 d . . . . .
C7 C 0.8383(4) 0.3182(2) 0.7166(2) 0.0524(6) Uani 1 1 d . . . . .
C5 C 0.4730(4) 0.1855(3) 0.5267(2) 0.0554(7) Uani 1 1 d . . . . .
H5 H 0.3551 0.1624 0.5213 0.066 Uiso 1 1 calc R . . . .
C6 C 0.5652(4) 0.2319(2) 0.6124(2) 0.0546(7) Uani 1 1 d . . . . .
H6 H 0.5088 0.2364 0.6641 0.065 Uiso 1 1 calc R . . . .
N8 N 0.7917(3) 0.2745(2) 0.78522(16) 0.0548(6) Uani 1 1 d . . . . .
N11 N 0.9899(3) 0.4057(2) 0.72179(17) 0.0551(6) Uani 1 1 d . . . . .
C3 C 0.7311(4) 0.2123(3) 0.4585(2) 0.0563(7) Uani 1 1 d . . . . .
H3 H 0.7885 0.2049 0.4076 0.068 Uiso 1 1 calc R . . . .
C2 C 0.8214(4) 0.2624(2) 0.5444(2) 0.0549(7) Uani 1 1 d . . . . .
H2 H 0.9389 0.2903 0.5496 0.066 Uiso 1 1 calc R . . . .
C9 C 0.8621(4) 0.3227(3) 0.8770(2) 0.0566(7) Uani 1 1 d . . . . .
C15 C 0.2761(4) 0.0775(3) 0.3538(2) 0.0581(7) Uani 1 1 d . . . . .
C21 C 0.5305(4) 0.1139(3) 0.2773(2) 0.0583(7) Uani 1 1 d . . . . .
C12 C 1.0025(4) 0.4908(2) 0.6731(2) 0.0578(7) Uani 1 1 d . . . . .
C27 C 0.9578(4) 0.2641(3) 0.9283(2) 0.0574(7) Uani 1 1 d . . . . .
C41 C 1.1427(4) 0.4047(3) 0.7753(2) 0.0628(8) Uani 1 1 d . . . . .
C33 C 0.8475(4) 0.5222(2) 0.6497(2) 0.0575(7) Uani 1 1 d . . . . .
C16 C 0.2036(4) -0.0068(3) 0.3972(2) 0.0651(8) Uani 1 1 d . . . . .
H16 H 0.2723 -0.0367 0.4310 0.078 Uiso 1 1 calc R . . . .
C34 C 0.7205(5) 0.5149(3) 0.7054(2) 0.0656(8) Uani 1 1 d . . . . .
H34 H 0.7265 0.4851 0.7587 0.079 Uiso 1 1 calc R . . . .
C22 C 0.5000(5) 0.0104(3) 0.2249(2) 0.0694(9) Uani 1 1 d . . . . .
H22 H 0.4389 -0.0508 0.2462 0.083 Uiso 1 1 calc R . . . .
C28 C 0.9603(5) 0.1608(3) 0.8920(2) 0.0679(8) Uani 1 1 d . . . . .
H28 H 0.8958 0.1241 0.8357 0.081 Uiso 1 1 calc R . . . .
C26 C 0.6214(5) 0.2027(3) 0.2446(2) 0.0700(9) Uani 1 1 d . . . . .
H26 H 0.6415 0.2719 0.2785 0.084 Uiso 1 1 calc R . . . .
C38 C 0.8383(5) 0.5681(3) 0.5712(3) 0.0714(9) Uani 1 1 d . . . . .
H38 H 0.9249 0.5750 0.5342 0.086 Uiso 1 1 calc R . . . .
C32 C 1.0529(5) 0.3175(3) 1.0129(2) 0.0707(9) Uani 1 1 d . . . . .
H32 H 1.0507 0.3864 1.0380 0.085 Uiso 1 1 calc R . . . .
C25 C 0.6833(6) 0.1887(4) 0.1606(3) 0.0830(11) Uani 1 1 d . . . . .
H25 H 0.7464 0.2489 0.1389 0.100 Uiso 1 1 calc R . . . .
C23 C 0.5622(6) 0.0005(4) 0.1409(3) 0.0842(12) Uani 1 1 d . . . . .
H23 H 0.5408 -0.0681 0.1055 0.101 Uiso 1 1 calc R . . . .
C20 C 0.1739(5) 0.1203(3) 0.3014(3) 0.0730(9) Uani 1 1 d . . . . .
H20 H 0.2216 0.1772 0.2714 0.088 Uiso 1 1 calc R . . . .
C37 C 0.7013(6) 0.6036(3) 0.5473(3) 0.0833(11) Uani 1 1 d . . . . .
H37 H 0.6942 0.6326 0.4937 0.100 Uiso 1 1 calc R . . . .
C36 C 0.5749(5) 0.5956(3) 0.6039(3) 0.0788(10) Uani 1 1 d . . . . .
H36 H 0.4833 0.6201 0.5885 0.095 Uiso 1 1 calc R . . . .
C19 C -0.0027(5) 0.0762(4) 0.2944(3) 0.0893(13) Uani 1 1 d . . . . .
H19 H -0.0724 0.1035 0.2585 0.107 Uiso 1 1 calc R . . . .
C31 C 1.1513(6) 0.2670(4) 1.0601(3) 0.0869(12) Uani 1 1 d . . . . .
H31 H 1.2161 0.3028 1.1166 0.104 Uiso 1 1 calc R . . . .
C35 C 0.5836(5) 0.5517(3) 0.6825(3) 0.0745(9) Uani 1 1 d . . . . .
H35 H 0.4983 0.5466 0.7202 0.089 Uiso 1 1 calc R . . . .
C30 C 1.1533(6) 0.1658(4) 1.0242(3) 0.0924(13) Uani 1 1 d . . . . .
H30 H 1.2183 0.1323 1.0565 0.111 Uiso 1 1 calc R . . . .
C40 C 1.2292(5) 0.4950(4) 0.8418(3) 0.0860(12) Uani 1 1 d . . . . .
H40 H 1.1875 0.5537 0.8536 0.103 Uiso 1 1 calc R . . . .
C42 C 1.1973(6) 0.3156(4) 0.7604(3) 0.0854(12) Uani 1 1 d . . . . .
H42 H 1.1362 0.2550 0.7167 0.103 Uiso 1 1 calc R . . . .
C17 C 0.0273(5) -0.0481(3) 0.3907(3) 0.0781(10) Uani 1 1 d . . . . .
H17 H -0.0208 -0.1042 0.4215 0.094 Uiso 1 1 calc R . . . .
C18 C -0.0748(5) -0.0065(4) 0.3396(3) 0.0872(12) Uani 1 1 d . . . . .
H18 H -0.1923 -0.0339 0.3355 0.105 Uiso 1 1 calc R . . . .
C24 C 0.6527(6) 0.0874(4) 0.1091(3) 0.0872(12) Uani 1 1 d . . . . .
H24 H 0.6942 0.0789 0.0527 0.105 Uiso 1 1 calc R . . . .
C29 C 1.0598(7) 0.1128(4) 0.9404(3) 0.0881(12) Uani 1 1 d . . . . .
H29 H 1.0632 0.0439 0.9160 0.106 Uiso 1 1 calc R . . . .
C39 C 1.3786(7) 0.4947(7) 0.8898(4) 0.135(3) Uani 1 1 d . . . . .
H39 H 1.4403 0.5557 0.9329 0.162 Uiso 1 1 calc R . . . .
C43 C 1.3486(8) 0.3178(7) 0.8129(4) 0.134(3) Uani 1 1 d . . . . .
H43 H 1.3882 0.2579 0.8050 0.161 Uiso 1 1 calc R . . . .
C0AA C 1.4378(7) 0.4101(10) 0.8765(4) 0.158(4) Uani 1 1 d . . . . .
H0AA H 1.5396 0.4129 0.9101 0.189 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
N14 C4 1.391(4) . ?
N14 C15 1.440(4) . ?
N14 C21 1.433(4) . ?
C4 C5 1.398(4) . ?
C4 C3 1.412(4) . ?
O10 C9 1.214(4) . ?
O13 C12 1.219(4) . ?
C1 C7 1.480(4) . ?
C1 C6 1.403(4) . ?
C1 C2 1.384(4) . ?
C7 N8 1.269(4) . ?
C7 N11 1.425(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(4) . ?
C6 H6 0.9300 . ?
N8 C9 1.404(4) . ?
N11 C12 1.397(4) . ?
N11 C41 1.440(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.381(4) . ?
C2 H2 0.9300 . ?
C9 C27 1.486(4) . ?
C15 C16 1.372(5) . ?
C15 C20 1.385(5) . ?
C21 C22 1.400(5) . ?
C21 C26 1.371(5) . ?
C12 C33 1.487(4) . ?
C27 C28 1.387(5) . ?
C27 C32 1.389(5) . ?
C41 C40 1.388(5) . ?
C41 C42 1.363(6) . ?
C33 C34 1.381(5) . ?
C33 C38 1.386(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.396(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.391(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.384(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.385(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.387(5) . ?
C38 H38 0.9300 . ?
C38 C37 1.384(6) . ?
C32 H32 0.9300 . ?
C32 C31 1.392(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.370(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.344(7) . ?
C20 H20 0.9300 . ?
C20 C19 1.401(6) . ?
C37 H37 0.9300 . ?
C37 C36 1.385(6) . ?
C36 H36 0.9300 . ?
C36 C35 1.372(6) . ?
C19 H19 0.9300 . ?
C19 C18 1.373(7) . ?
C31 H31 0.9300 . ?
C31 C30 1.358(7) . ?
C35 H35 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.373(6) . ?
C40 H40 0.9300 . ?
C40 C39 1.374(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.409(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.363(6) . ?
C18 H18 0.9300 . ?
C24 H24 0.9300 . ?
C29 H29 0.9300 . ?
C39 H39 0.9300 . ?
C39 C0AA 1.332(12) . ?
C43 H43 0.9300 . ?
C43 C0AA 1.388(12) . ?
C0AA H0AA 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
C4 N14 C15 120.2(3) . . ?
C4 N14 C21 123.7(3) . . ?
C21 N14 C15 116.1(2) . . ?
N14 C4 C5 121.2(3) . . ?
N14 C4 C3 121.6(3) . . ?
C5 C4 C3 117.2(3) . . ?
C6 C1 C7 119.5(3) . . ?
C2 C1 C7 122.9(3) . . ?
C2 C1 C6 117.5(3) . . ?
N8 C7 C1 120.3(3) . . ?
N8 C7 N11 123.6(2) . . ?
N11 C7 C1 115.9(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.7(3) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.0(3) . . ?
C5 C6 H6 119.5 . . ?
C7 N8 C9 122.6(3) . . ?
C7 N11 C41 119.2(2) . . ?
C12 N11 C7 123.6(2) . . ?
C12 N11 C41 117.0(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3 119.8 . . ?
C1 C2 H2 118.9 . . ?
C3 C2 C1 122.2(3) . . ?
C3 C2 H2 118.9 . . ?
O10 C9 N8 120.7(3) . . ?
O10 C9 C27 122.3(3) . . ?
N8 C9 C27 116.8(3) . . ?
C16 C15 N14 121.0(3) . . ?
C16 C15 C20 119.9(3) . . ?
C20 C15 N14 119.1(3) . . ?
C22 C21 N14 118.0(3) . . ?
C26 C21 N14 122.5(3) . . ?
C26 C21 C22 119.4(3) . . ?
O13 C12 N11 120.0(3) . . ?
O13 C12 C33 121.3(3) . . ?
N11 C12 C33 118.6(3) . . ?
C28 C27 C9 121.9(3) . . ?
C28 C27 C32 119.8(3) . . ?
C32 C27 C9 118.3(3) . . ?
C40 C41 N11 118.5(4) . . ?
C42 C41 N11 119.6(3) . . ?
C42 C41 C40 121.9(4) . . ?
C34 C33 C12 123.2(3) . . ?
C34 C33 C38 119.3(3) . . ?
C38 C33 C12 117.3(3) . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(3) . . ?
C35 C34 H34 119.8 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 118.9(4) . . ?
C23 C22 H22 120.5 . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.3(3) . . ?
C29 C28 H28 120.3 . . ?
C21 C26 H26 120.2 . . ?
C21 C26 C25 119.6(4) . . ?
C25 C26 H26 120.2 . . ?
C33 C38 H38 119.7 . . ?
C37 C38 C33 120.6(4) . . ?
C37 C38 H38 119.7 . . ?
C27 C32 H32 120.2 . . ?
C27 C32 C31 119.6(4) . . ?
C31 C32 H32 120.2 . . ?
C26 C25 H25 119.5 . . ?
C24 C25 C26 120.9(4) . . ?
C24 C25 H25 119.5 . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.7(4) . . ?
C24 C23 H23 119.2 . . ?
C15 C20 H20 120.7 . . ?
C15 C20 C19 118.7(4) . . ?
C19 C20 H20 120.7 . . ?
C38 C37 H37 120.3 . . ?
C38 C37 C36 119.4(3) . . ?
C36 C37 H37 120.3 . . ?
C37 C36 H36 119.7 . . ?
C35 C36 C37 120.6(3) . . ?
C35 C36 H36 119.7 . . ?
C20 C19 H19 119.4 . . ?
C18 C19 C20 121.3(4) . . ?
C18 C19 H19 119.4 . . ?
C32 C31 H31 119.8 . . ?
C30 C31 C32 120.3(4) . . ?
C30 C31 H31 119.8 . . ?
C34 C35 H35 120.1 . . ?
C36 C35 C34 119.7(4) . . ?
C36 C35 H35 120.1 . . ?
C31 C30 H30 119.8 . . ?
C31 C30 C29 120.3(3) . . ?
C29 C30 H30 119.8 . . ?
C41 C40 H40 121.1 . . ?
C39 C40 C41 117.8(6) . . ?
C39 C40 H40 121.1 . . ?
C41 C42 H42 120.9 . . ?
C41 C42 C43 118.3(5) . . ?
C43 C42 H42 120.9 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.8 . . ?
C19 C18 H18 120.3 . . ?
C17 C18 C19 119.4(4) . . ?
C17 C18 H18 120.3 . . ?
C25 C24 H24 120.3 . . ?
C23 C24 C25 119.4(4) . . ?
C23 C24 H24 120.3 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
C40 C39 H39 118.9 . . ?
C0AA C39 C40 122.2(7) . . ?
C0AA C39 H39 118.9 . . ?
C42 C43 H43 120.3 . . ?
C0AA C43 C42 119.4(6) . . ?
C0AA C43 H43 120.3 . . ?
C39 C0AA C43 120.4(5) . . ?
C39 C0AA H0AA 119.8 . . ?
C43 C0AA H0AA 119.8 . . ?

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
N14 C4 C5 C6 178.2(3) . . . . ?
N14 C4 C3 C2 179.3(3) . . . . ?
N14 C15 C16 C17 178.4(3) . . . . ?
N14 C15 C20 C19 -179.7(3) . . . . ?
N14 C21 C22 C23 176.9(3) . . . . ?
N14 C21 C26 C25 -177.7(3) . . . . ?
C4 N14 C15 C16 -63.0(4) . . . . ?
C4 N14 C15 C20 117.0(3) . . . . ?
C4 N14 C21 C22 123.7(3) . . . . ?
C4 N14 C21 C26 -59.2(4) . . . . ?
C4 C5 C6 C1 3.0(5) . . . . ?
C4 C3 C2 C1 2.1(5) . . . . ?
O10 C9 C27 C28 167.2(3) . . . . ?
O10 C9 C27 C32 -15.6(5) . . . . ?
O13 C12 C33 C34 -143.3(4) . . . . ?
O13 C12 C33 C38 31.9(5) . . . . ?
C1 C7 N8 C9 -170.8(3) . . . . ?
C1 C7 N11 C12 42.8(4) . . . . ?
C1 C7 N11 C41 -133.3(3) . . . . ?
C7 C1 C6 C5 -177.8(3) . . . . ?
C7 C1 C2 C3 175.2(3) . . . . ?
C7 N8 C9 O10 69.0(4) . . . . ?
C7 N8 C9 C27 -115.9(3) . . . . ?
C7 N11 C12 O13 -155.3(3) . . . . ?
C7 N11 C12 C33 28.5(4) . . . . ?
C7 N11 C41 C40 -127.4(4) . . . . ?
C7 N11 C41 C42 51.8(4) . . . . ?
C5 C4 C3 C2 -0.2(4) . . . . ?
C6 C1 C7 N8 38.6(4) . . . . ?
C6 C1 C7 N11 -146.8(3) . . . . ?
C6 C1 C2 C3 -1.5(4) . . . . ?
N8 C7 N11 C12 -142.9(3) . . . . ?
N8 C7 N11 C41 41.1(4) . . . . ?
N8 C9 C27 C28 -7.9(5) . . . . ?
N8 C9 C27 C32 169.3(3) . . . . ?
N11 C7 N8 C9 15.1(4) . . . . ?
N11 C12 C33 C34 32.9(5) . . . . ?
N11 C12 C33 C38 -151.9(3) . . . . ?
N11 C41 C40 C39 -177.4(4) . . . . ?
N11 C41 C42 C43 179.1(4) . . . . ?
C3 C4 C5 C6 -2.3(4) . . . . ?
C2 C1 C7 N8 -138.0(3) . . . . ?
C2 C1 C7 N11 36.5(4) . . . . ?
C2 C1 C6 C5 -1.0(4) . . . . ?
C9 C27 C28 C29 176.2(4) . . . . ?
C9 C27 C32 C31 -176.4(4) . . . . ?
C15 N14 C4 C5 -3.9(4) . . . . ?
C15 N14 C4 C3 176.6(3) . . . . ?
C15 N14 C21 C22 -57.0(4) . . . . ?
C15 N14 C21 C26 120.0(3) . . . . ?
C15 C16 C17 C18 1.4(6) . . . . ?
C15 C20 C19 C18 1.2(6) . . . . ?
C21 N14 C4 C5 175.3(3) . . . . ?
C21 N14 C4 C3 -4.1(4) . . . . ?
C21 N14 C15 C16 117.7(3) . . . . ?
C21 N14 C15 C20 -62.2(4) . . . . ?
C21 C22 C23 C24 0.9(6) . . . . ?
C21 C26 C25 C24 1.0(6) . . . . ?
C12 N11 C41 C40 56.3(4) . . . . ?
C12 N11 C41 C42 -124.5(4) . . . . ?
C12 C33 C34 C35 176.0(3) . . . . ?
C12 C33 C38 C37 -177.1(3) . . . . ?
C27 C28 C29 C30 1.0(7) . . . . ?
C27 C32 C31 C30 -0.7(7) . . . . ?
C41 N11 C12 O13 20.8(5) . . . . ?
C41 N11 C12 C33 -155.4(3) . . . . ?
C41 C40 C39 C0AA -2.4(8) . . . . ?
C41 C42 C43 C0AA -1.0(7) . . . . ?
C33 C34 C35 C36 0.0(6) . . . . ?
C33 C38 C37 C36 1.7(6) . . . . ?
C16 C15 C20 C19 0.4(5) . . . . ?
C16 C17 C18 C19 0.1(6) . . . . ?
C34 C33 C38 C37 -1.7(6) . . . . ?
C22 C21 C26 C25 -0.7(5) . . . . ?
C22 C23 C24 C25 -0.6(6) . . . . ?
C28 C27 C32 C31 0.7(6) . . . . ?
C26 C21 C22 C23 -0.2(5) . . . . ?
C26 C25 C24 C23 -0.4(6) . . . . ?
C38 C33 C34 C35 0.9(5) . . . . ?
C38 C37 C36 C35 -0.7(7) . . . . ?
C32 C27 C28 C29 -0.9(6) . . . . ?
C32 C31 C30 C29 0.8(8) . . . . ?
C20 C15 C16 C17 -1.7(5) . . . . ?
C20 C19 C18 C17 -1.4(7) . . . . ?
C37 C36 C35 C34 -0.1(6) . . . . ?
C31 C30 C29 C28 -0.9(8) . . . . ?
C40 C41 C42 C43 -1.7(6) . . . . ?
C40 C39 C0AA C43 -0.2(10) . . . . ?
C42 C41 C40 C39 3.4(6) . . . . ?
C42 C43 C0AA C39 2.0(9) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_date_sample_data_collection 2016-12-12
_olex2_submission_special_instructions 'No special instructions were received'
