# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_BTCT
_database_code_depnum_ccdc_archive 'CCDC 1851401'
_audit_update_record             
;
2018-06-25 deposited with the CCDC.
2018-10-08 downloaded from the CCDC.
;
_audit_creation_date             2018-05-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C28 H19 N3 S)'
_chemical_formula_sum            'C56 H38 N6 S2'
_chemical_formula_weight         859.04
_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'
S S 0.1246 0.1234 '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                   10.7275(5)
_cell_length_b                   13.9409(7)
_cell_length_c                   16.1945(8)
_cell_angle_alpha                73.661(2)
_cell_angle_beta                 81.696(2)
_cell_angle_gamma                72.068(2)
_cell_volume                     2206.76(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    271(2)
_cell_measurement_theta_max      27.416
_cell_measurement_theta_min      3.115
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36610
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.705
_diffrn_ambient_temperature      271.38
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6107
_reflns_number_total             10081
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         10081
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0510P)²+0.7716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1431
_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:
 C1(H1), C2(H2), C6(H6), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C34(H34),
 C35(H35), C37(H37), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47),
  C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
S1 S 0.78971(6) 0.01717(5) 0.87618(4) 0.06269(17) Uani 1 1 d . . . . .
S2 S 1.29598(6) 0.03183(4) 0.86188(3) 0.05591(16) Uani 1 1 d . . . . .
N1 N 0.01014(17) 0.56019(13) 0.73210(10) 0.0496(4) Uani 1 1 d . . . . .
N2 N 0.4984(3) 0.1642(2) 0.97482(15) 0.1065(10) Uani 1 1 d . . . . .
N3 N 0.74123(17) 0.10663(13) 0.71614(11) 0.0519(4) Uani 1 1 d . . . . .
N4 N 0.50922(17) 0.56199(13) 0.72621(10) 0.0515(4) Uani 1 1 d . . . . .
N5 N 1.23541(18) 0.09674(14) 0.70266(11) 0.0557(5) Uani 1 1 d . . . . .
N6 N 1.0087(2) 0.16794(18) 0.96004(13) 0.0827(7) Uani 1 1 d . . . . .
C1 C 1.1069(2) -0.11014(19) 0.73401(19) 0.0730(7) Uani 1 1 d . . . . .
H1 H 1.1887 -0.1592 0.7389 0.088 Uiso 1 1 calc R . . . .
C2 C 1.0297(2) -0.09526(19) 0.80727(17) 0.0684(7) Uani 1 1 d . . . . .
H2 H 1.0585 -0.1331 0.8616 0.082 Uiso 1 1 calc R . . . .
C3 C 0.9068(2) -0.02178(16) 0.79810(14) 0.0526(5) Uani 1 1 d . . . . .
C4 C 0.6925(2) 0.10522(15) 0.79452(13) 0.0496(5) Uani 1 1 d . . . . .
C5 C 0.5627(2) 0.17359(16) 0.81396(13) 0.0502(5) Uani 1 1 d . . . . .
C6 C 0.4879(2) 0.23827(16) 0.74923(13) 0.0512(5) Uani 1 1 d . . . . .
H6 H 0.5256 0.2334 0.6946 0.061 Uiso 1 1 calc R . . . .
C7 C 0.3608(2) 0.31337(15) 0.74862(12) 0.0472(5) Uani 1 1 d . . . . .
C8 C 0.2711(2) 0.32287(16) 0.82008(13) 0.0515(5) Uani 1 1 d . . . . .
H8 H 0.2907 0.2749 0.8728 0.062 Uiso 1 1 calc R . . . .
C9 C 0.1553(2) 0.40122(16) 0.81417(13) 0.0513(5) Uani 1 1 d . . . . .
H9 H 0.0974 0.4043 0.8626 0.062 Uiso 1 1 calc R . . . .
C10 C 0.12291(19) 0.47651(15) 0.73659(12) 0.0438(4) Uani 1 1 d . . . . .
C11 C -0.04640(19) 0.59956(15) 0.80617(12) 0.0454(4) Uani 1 1 d . . . . .
C12 C -0.1810(2) 0.62866(17) 0.82080(14) 0.0547(5) Uani 1 1 d . . . . .
H12 H -0.2338 0.6183 0.7852 0.066 Uiso 1 1 calc R . . . .
C13 C -0.2376(2) 0.67315(18) 0.88831(15) 0.0650(6) Uani 1 1 d . . . . .
H13 H -0.3284 0.6925 0.8983 0.078 Uiso 1 1 calc R . . . .
C14 C -0.1599(3) 0.6887(2) 0.94064(16) 0.0745(7) Uani 1 1 d . . . . .
H14 H -0.1982 0.7199 0.9854 0.089 Uiso 1 1 calc R . . . .
C15 C 1.0649(3) -0.0533(2) 0.65279(18) 0.0724(7) Uani 1 1 d . . . . .
H15 H 1.1194 -0.0644 0.6042 0.087 Uiso 1 1 calc R . . . .
C16 C 0.9442(2) 0.01904(18) 0.64305(15) 0.0637(6) Uani 1 1 d . . . . .
H16 H 0.9167 0.0567 0.5884 0.076 Uiso 1 1 calc R . . . .
C17 C 0.8635(2) 0.03520(15) 0.71622(14) 0.0506(5) Uani 1 1 d . . . . .
C18 C 0.3232(2) 0.38529(17) 0.67047(13) 0.0532(5) Uani 1 1 d . . . . .
H18 H 0.3779 0.3790 0.6210 0.064 Uiso 1 1 calc R . . . .
C19 C 0.2086(2) 0.46484(16) 0.66412(13) 0.0516(5) Uani 1 1 d . . . . .
H19 H 0.1878 0.5115 0.6110 0.062 Uiso 1 1 calc R . . . .
C20 C -0.03735(19) 0.62475(16) 0.65109(12) 0.0473(5) Uani 1 1 d . . . . .
C21 C -0.0664(2) 0.5816(2) 0.59198(15) 0.0660(6) Uani 1 1 d . . . . .
H21 H -0.0570 0.5105 0.6045 0.079 Uiso 1 1 calc R . . . .
C22 C -0.1107(2) 0.6477(3) 0.51241(17) 0.0901(10) Uani 1 1 d . . . . .
H22 H -0.1288 0.6202 0.4710 0.108 Uiso 1 1 calc R . . . .
C23 C -0.1274(3) 0.7535(3) 0.49560(17) 0.0947(11) Uani 1 1 d . . . . .
H23 H -0.1575 0.7969 0.4430 0.114 Uiso 1 1 calc R . . . .
C24 C -0.1003(3) 0.7945(2) 0.55532(18) 0.0828(9) Uani 1 1 d . . . . .
H24 H -0.1127 0.8660 0.5438 0.099 Uiso 1 1 calc R . . . .
C25 C -0.0545(2) 0.73085(18) 0.63268(15) 0.0622(6) Uani 1 1 d . . . . .
H25 H -0.0349 0.7593 0.6730 0.075 Uiso 1 1 calc R . . . .
C26 C 0.0317(2) 0.61415(18) 0.85938(14) 0.0591(6) Uani 1 1 d . . . . .
H26 H 0.1226 0.5944 0.8499 0.071 Uiso 1 1 calc R . . . .
C27 C -0.0258(3) 0.6584(2) 0.92704(16) 0.0735(7) Uani 1 1 d . . . . .
H27 H 0.0266 0.6676 0.9635 0.088 Uiso 1 1 calc R . . . .
C28 C 0.5253(2) 0.1693(2) 0.90323(16) 0.0679(7) Uani 1 1 d . . . . .
C29 C 0.3861(3) 0.7776(2) 0.49331(15) 0.0730(7) Uani 1 1 d . . . . .
H29 H 0.3586 0.8253 0.4417 0.088 Uiso 1 1 calc R . . . .
C30 C 0.2973(2) 0.7391(2) 0.55210(16) 0.0695(7) Uani 1 1 d . . . . .
H30 H 0.2092 0.7609 0.5404 0.083 Uiso 1 1 calc R . . . .
C31 C 0.3378(2) 0.66779(18) 0.62905(14) 0.0576(5) Uani 1 1 d . . . . .
H31 H 0.2767 0.6425 0.6691 0.069 Uiso 1 1 calc R . . . .
C32 C 0.4688(2) 0.63422(15) 0.64630(12) 0.0474(5) Uani 1 1 d . . . . .
C33 C 0.62133(19) 0.47746(15) 0.73008(13) 0.0468(5) Uani 1 1 d . . . . .
C34 C 0.6920(2) 0.43548(16) 0.80368(13) 0.0538(5) Uani 1 1 d . . . . .
H34 H 0.6614 0.4624 0.8516 0.065 Uiso 1 1 calc R . . . .
C35 C 0.8056(2) 0.35535(17) 0.80755(13) 0.0560(5) Uani 1 1 d . . . . .
H35 H 0.8502 0.3295 0.8579 0.067 Uiso 1 1 calc R . . . .
C36 C 0.8561(2) 0.31161(15) 0.73755(13) 0.0474(5) Uani 1 1 d . . . . .
C37 C 0.9795(2) 0.23198(15) 0.73571(13) 0.0490(5) Uani 1 1 d . . . . .
H37 H 1.0075 0.2189 0.6818 0.059 Uiso 1 1 calc R . . . .
C38 C 1.0613(2) 0.17310(15) 0.79873(12) 0.0468(5) Uani 1 1 d . . . . .
C39 C 1.1904(2) 0.10492(15) 0.77948(13) 0.0472(5) Uani 1 1 d . . . . .
C40 C 1.4120(2) -0.01262(15) 0.78496(13) 0.0492(5) Uani 1 1 d . . . . .
C41 C 1.5390(2) -0.07862(17) 0.79566(16) 0.0594(6) Uani 1 1 d . . . . .
H41 H 1.5730 -0.1052 0.8498 0.071 Uiso 1 1 calc R . . . .
C42 C 1.6125(2) -0.10328(18) 0.72397(17) 0.0666(6) Uani 1 1 d . . . . .
H42 H 1.6979 -0.1467 0.7296 0.080 Uiso 1 1 calc R . . . .
C43 C 1.5617(3) -0.0647(2) 0.64339(17) 0.0770(8) Uani 1 1 d . . . . .
H43 H 1.6129 -0.0837 0.5960 0.092 Uiso 1 1 calc R . . . .
C44 C 1.4368(3) 0.0014(2) 0.63241(15) 0.0732(7) Uani 1 1 d . . . . .
H44 H 1.4036 0.0270 0.5780 0.088 Uiso 1 1 calc R . . . .
C45 C 1.3607(2) 0.02929(16) 0.70380(14) 0.0533(5) Uani 1 1 d . . . . .
C46 C 0.5160(3) 0.74541(19) 0.51088(15) 0.0709(7) Uani 1 1 d . . . . .
H46 H 0.5765 0.7717 0.4710 0.085 Uiso 1 1 calc R . . . .
C47 C 0.5580(2) 0.67440(18) 0.58725(14) 0.0601(6) Uani 1 1 d . . . . .
H47 H 0.6461 0.6537 0.5989 0.072 Uiso 1 1 calc R . . . .
C48 C 0.44563(18) 0.59074(16) 0.80363(12) 0.0455(5) Uani 1 1 d . . . . .
C49 C 0.4274(2) 0.69016(17) 0.81122(14) 0.0550(5) Uani 1 1 d . . . . .
H49 H 0.4555 0.7386 0.7662 0.066 Uiso 1 1 calc R . . . .
C50 C 0.3670(2) 0.7180(2) 0.88611(15) 0.0662(6) Uani 1 1 d . . . . .
H50 H 0.3541 0.7853 0.8910 0.079 Uiso 1 1 calc R . . . .
C51 C 0.3265(2) 0.6472(2) 0.95241(15) 0.0699(7) Uani 1 1 d . . . . .
H51 H 0.2865 0.6660 1.0027 0.084 Uiso 1 1 calc R . . . .
C52 C 0.3446(2) 0.5480(2) 0.94520(15) 0.0688(7) Uani 1 1 d . . . . .
H52 H 0.3173 0.4997 0.9909 0.083 Uiso 1 1 calc R . . . .
C53 C 0.4033(2) 0.51887(18) 0.87055(14) 0.0580(6) Uani 1 1 d . . . . .
H53 H 0.4140 0.4519 0.8655 0.070 Uiso 1 1 calc R . . . .
C54 C 0.6688(2) 0.43248(17) 0.66035(13) 0.0547(5) Uani 1 1 d . . . . .
H54 H 0.6226 0.4571 0.6107 0.066 Uiso 1 1 calc R . . . .
C55 C 0.7828(2) 0.35239(16) 0.66446(13) 0.0532(5) Uani 1 1 d . . . . .
H55 H 0.8122 0.3243 0.6171 0.064 Uiso 1 1 calc R . . . .
C56 C 1.0296(2) 0.17246(17) 0.88824(14) 0.0559(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C3 1.726(2) . ?
S1 C4 1.743(2) . ?
S2 C39 1.750(2) . ?
S2 C40 1.731(2) . ?
N1 C10 1.392(2) . ?
N1 C11 1.436(2) . ?
N1 C20 1.427(2) . ?
N2 C28 1.141(3) . ?
N3 C4 1.298(3) . ?
N3 C17 1.381(3) . ?
N4 C32 1.427(2) . ?
N4 C33 1.395(2) . ?
N4 C48 1.437(2) . ?
N5 C39 1.291(2) . ?
N5 C45 1.382(3) . ?
N6 C56 1.139(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.373(4) . ?
C1 C15 1.388(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.396(3) . ?
C3 C17 1.401(3) . ?
C4 C5 1.474(3) . ?
C5 C6 1.350(3) . ?
C5 C28 1.433(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.440(3) . ?
C7 C8 1.403(3) . ?
C7 C18 1.398(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.373(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.400(3) . ?
C10 C19 1.397(3) . ?
C11 C12 1.379(3) . ?
C11 C26 1.378(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.381(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.370(4) . ?
C14 H14 0.9300 . ?
C14 C27 1.372(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.372(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.392(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.373(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.379(3) . ?
C20 C25 1.382(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.405(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.380(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.358(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.372(3) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.383(3) . ?
C27 H27 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.366(4) . ?
C29 C46 1.372(4) . ?
C30 H30 0.9300 . ?
C30 C31 1.387(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.381(3) . ?
C32 C47 1.381(3) . ?
C33 C34 1.390(3) . ?
C33 C54 1.401(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.372(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.399(3) . ?
C36 C37 1.445(3) . ?
C36 C55 1.399(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.353(3) . ?
C38 C39 1.466(3) . ?
C38 C56 1.438(3) . ?
C40 C41 1.392(3) . ?
C40 C45 1.397(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.371(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.385(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.376(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.392(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.382(3) . ?
C47 H47 0.9300 . ?
C48 C49 1.377(3) . ?
C48 C53 1.383(3) . ?
C49 H49 0.9300 . ?
C49 C50 1.387(3) . ?
C50 H50 0.9300 . ?
C50 C51 1.360(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.372(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.386(3) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C54 C55 1.374(3) . ?
C55 H55 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
C3 S1 C4 88.84(10) . . ?
C40 S2 C39 88.73(10) . . ?
C10 N1 C11 121.46(16) . . ?
C10 N1 C20 121.18(16) . . ?
C20 N1 C11 115.96(15) . . ?
C4 N3 C17 110.46(17) . . ?
C32 N4 C48 116.96(15) . . ?
C33 N4 C32 121.52(16) . . ?
C33 N4 C48 120.42(16) . . ?
C39 N5 C45 110.84(17) . . ?
C2 C1 H1 119.4 . . ?
C2 C1 C15 121.2(2) . . ?
C15 C1 H1 119.4 . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.3(2) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 S1 129.60(18) . . ?
C2 C3 C17 120.8(2) . . ?
C17 C3 S1 109.57(15) . . ?
N3 C4 S1 116.09(16) . . ?
N3 C4 C5 122.33(18) . . ?
C5 C4 S1 121.58(16) . . ?
C6 C5 C4 120.13(19) . . ?
C6 C5 C28 123.42(19) . . ?
C28 C5 C4 116.42(18) . . ?
C5 C6 H6 113.9 . . ?
C5 C6 C7 132.29(19) . . ?
C7 C6 H6 113.9 . . ?
C8 C7 C6 125.97(18) . . ?
C18 C7 C6 117.66(18) . . ?
C18 C7 C8 116.35(19) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.70(19) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.21(19) . . ?
C10 C9 H9 119.4 . . ?
N1 C10 C9 121.21(18) . . ?
N1 C10 C19 121.36(18) . . ?
C19 C10 C9 117.43(18) . . ?
C12 C11 N1 119.18(18) . . ?
C26 C11 N1 120.77(18) . . ?
C26 C11 C12 119.94(19) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(2) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C27 120.1(2) . . ?
C27 C14 H14 119.9 . . ?
C1 C15 H15 119.5 . . ?
C16 C15 C1 121.0(2) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119.0(2) . . ?
C17 C16 H16 120.5 . . ?
N3 C17 C3 115.03(19) . . ?
N3 C17 C16 125.25(19) . . ?
C16 C17 C3 119.7(2) . . ?
C7 C18 H18 118.8 . . ?
C19 C18 C7 122.35(19) . . ?
C19 C18 H18 118.8 . . ?
C10 C19 H19 119.6 . . ?
C18 C19 C10 120.77(19) . . ?
C18 C19 H19 119.6 . . ?
C21 C20 N1 120.2(2) . . ?
C21 C20 C25 120.4(2) . . ?
C25 C20 N1 119.40(19) . . ?
C20 C21 H21 120.8 . . ?
C20 C21 C22 118.3(3) . . ?
C22 C21 H21 120.8 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.5(3) . . ?
C24 C25 H25 119.8 . . ?
C11 C26 H26 120.2 . . ?
C11 C26 C27 119.6(2) . . ?
C27 C26 H26 120.2 . . ?
C14 C27 C26 120.3(2) . . ?
C14 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
N2 C28 C5 178.2(3) . . ?
C30 C29 H29 120.2 . . ?
C30 C29 C46 119.5(2) . . ?
C46 C29 H29 120.2 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.5(2) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.1(2) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 N4 119.64(19) . . ?
C31 C32 C47 119.31(19) . . ?
C47 C32 N4 121.00(19) . . ?
N4 C33 C54 121.98(18) . . ?
C34 C33 N4 120.78(18) . . ?
C34 C33 C54 117.23(18) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 C33 121.76(19) . . ?
C35 C34 H34 119.1 . . ?
C34 C35 H35 119.2 . . ?
C34 C35 C36 121.60(19) . . ?
C36 C35 H35 119.2 . . ?
C35 C36 C37 124.13(18) . . ?
C55 C36 C35 116.36(19) . . ?
C55 C36 C37 119.46(18) . . ?
C36 C37 H37 114.4 . . ?
C38 C37 C36 131.20(19) . . ?
C38 C37 H37 114.4 . . ?
C37 C38 C39 121.44(18) . . ?
C37 C38 C56 123.32(18) . . ?
C56 C38 C39 115.24(17) . . ?
N5 C39 S2 115.85(15) . . ?
N5 C39 C38 123.58(18) . . ?
C38 C39 S2 120.54(15) . . ?
C41 C40 S2 128.96(17) . . ?
C41 C40 C45 121.6(2) . . ?
C45 C40 S2 109.48(15) . . ?
C40 C41 H41 121.0 . . ?
C42 C41 C40 118.0(2) . . ?
C42 C41 H41 121.0 . . ?
C41 C42 H42 119.4 . . ?
C41 C42 C43 121.1(2) . . ?
C43 C42 H42 119.4 . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.1(2) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 H44 120.5 . . ?
C43 C44 C45 119.1(2) . . ?
C45 C44 H44 120.5 . . ?
N5 C45 C40 115.08(19) . . ?
N5 C45 C44 125.8(2) . . ?
C44 C45 C40 119.1(2) . . ?
C29 C46 H46 119.6 . . ?
C29 C46 C47 120.7(2) . . ?
C47 C46 H46 119.6 . . ?
C32 C47 C46 119.9(2) . . ?
C32 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C49 C48 N4 119.79(18) . . ?
C49 C48 C53 120.0(2) . . ?
C53 C48 N4 120.25(19) . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 120.0(2) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.2(2) . . ?
C51 C50 H50 119.9 . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.0(2) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 119.6 . . ?
C51 C52 C53 120.7(2) . . ?
C53 C52 H52 119.6 . . ?
C48 C53 C52 119.1(2) . . ?
C48 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C33 C54 H54 119.6 . . ?
C55 C54 C33 120.77(19) . . ?
C55 C54 H54 119.6 . . ?
C36 C55 H55 118.9 . . ?
C54 C55 C36 122.23(19) . . ?
C54 C55 H55 118.9 . . ?
N6 C56 C38 177.0(2) . . ?

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
S1 C3 C17 N3 -0.3(2) . . . . ?
S1 C3 C17 C16 178.07(18) . . . . ?
S1 C4 C5 C6 -177.62(17) . . . . ?
S1 C4 C5 C28 4.5(3) . . . . ?
S2 C40 C41 C42 179.56(18) . . . . ?
S2 C40 C45 N5 1.9(2) . . . . ?
S2 C40 C45 C44 -178.3(2) . . . . ?
N1 C10 C19 C18 176.3(2) . . . . ?
N1 C11 C12 C13 -175.67(19) . . . . ?
N1 C11 C26 C27 175.9(2) . . . . ?
N1 C20 C21 C22 -178.9(2) . . . . ?
N1 C20 C25 C24 -179.9(2) . . . . ?
N3 C4 C5 C6 2.3(3) . . . . ?
N3 C4 C5 C28 -175.6(2) . . . . ?
N4 C32 C47 C46 -179.0(2) . . . . ?
N4 C33 C34 C35 -177.1(2) . . . . ?
N4 C33 C54 C55 177.0(2) . . . . ?
N4 C48 C49 C50 -179.5(2) . . . . ?
N4 C48 C53 C52 178.7(2) . . . . ?
C1 C2 C3 S1 -178.2(2) . . . . ?
C1 C2 C3 C17 0.1(4) . . . . ?
C1 C15 C16 C17 0.1(4) . . . . ?
C2 C1 C15 C16 -0.6(4) . . . . ?
C2 C3 C17 N3 -178.9(2) . . . . ?
C2 C3 C17 C16 -0.5(3) . . . . ?
C3 S1 C4 N3 -0.08(18) . . . . ?
C3 S1 C4 C5 179.82(18) . . . . ?
C4 S1 C3 C2 178.6(2) . . . . ?
C4 S1 C3 C17 0.21(16) . . . . ?
C4 N3 C17 C3 0.3(3) . . . . ?
C4 N3 C17 C16 -178.0(2) . . . . ?
C4 C5 C6 C7 -178.9(2) . . . . ?
C5 C6 C7 C8 -13.2(4) . . . . ?
C5 C6 C7 C18 165.3(2) . . . . ?
C6 C7 C8 C9 176.0(2) . . . . ?
C6 C7 C18 C19 -175.1(2) . . . . ?
C7 C8 C9 C10 -1.3(3) . . . . ?
C7 C18 C19 C10 -0.7(3) . . . . ?
C8 C7 C18 C19 3.6(3) . . . . ?
C8 C9 C10 N1 -175.3(2) . . . . ?
C8 C9 C10 C19 4.2(3) . . . . ?
C9 C10 C19 C18 -3.2(3) . . . . ?
C10 N1 C11 C12 -139.6(2) . . . . ?
C10 N1 C11 C26 44.3(3) . . . . ?
C10 N1 C20 C21 56.9(3) . . . . ?
C10 N1 C20 C25 -123.4(2) . . . . ?
C11 N1 C10 C9 26.9(3) . . . . ?
C11 N1 C10 C19 -152.58(19) . . . . ?
C11 N1 C20 C21 -136.4(2) . . . . ?
C11 N1 C20 C25 43.3(3) . . . . ?
C11 C12 C13 C14 0.2(3) . . . . ?
C11 C26 C27 C14 -0.7(4) . . . . ?
C12 C11 C26 C27 -0.2(3) . . . . ?
C12 C13 C14 C27 -1.2(4) . . . . ?
C13 C14 C27 C26 1.5(4) . . . . ?
C15 C1 C2 C3 0.5(4) . . . . ?
C15 C16 C17 N3 178.6(2) . . . . ?
C15 C16 C17 C3 0.4(4) . . . . ?
C17 N3 C4 S1 -0.1(2) . . . . ?
C17 N3 C4 C5 -179.98(19) . . . . ?
C18 C7 C8 C9 -2.6(3) . . . . ?
C20 N1 C10 C9 -167.17(19) . . . . ?
C20 N1 C10 C19 13.4(3) . . . . ?
C20 N1 C11 C12 53.8(3) . . . . ?
C20 N1 C11 C26 -122.3(2) . . . . ?
C20 C21 C22 C23 -1.6(4) . . . . ?
C21 C20 C25 C24 -0.2(3) . . . . ?
C21 C22 C23 C24 0.6(4) . . . . ?
C22 C23 C24 C25 0.7(4) . . . . ?
C23 C24 C25 C20 -0.9(4) . . . . ?
C25 C20 C21 C22 1.4(3) . . . . ?
C26 C11 C12 C13 0.5(3) . . . . ?
C28 C5 C6 C7 -1.2(4) . . . . ?
C29 C30 C31 C32 -0.7(4) . . . . ?
C29 C46 C47 C32 0.8(4) . . . . ?
C30 C29 C46 C47 0.1(4) . . . . ?
C30 C31 C32 N4 179.1(2) . . . . ?
C30 C31 C32 C47 1.6(3) . . . . ?
C31 C32 C47 C46 -1.7(3) . . . . ?
C32 N4 C33 C34 151.9(2) . . . . ?
C32 N4 C33 C54 -27.0(3) . . . . ?
C32 N4 C48 C49 -44.8(3) . . . . ?
C32 N4 C48 C53 135.4(2) . . . . ?
C33 N4 C32 C31 136.7(2) . . . . ?
C33 N4 C32 C47 -45.9(3) . . . . ?
C33 N4 C48 C49 123.3(2) . . . . ?
C33 N4 C48 C53 -56.4(3) . . . . ?
C33 C34 C35 C36 -0.1(4) . . . . ?
C33 C54 C55 C36 0.4(4) . . . . ?
C34 C33 C54 C55 -2.0(3) . . . . ?
C34 C35 C36 C37 175.8(2) . . . . ?
C34 C35 C36 C55 -1.5(3) . . . . ?
C35 C36 C37 C38 10.5(4) . . . . ?
C35 C36 C55 C54 1.3(3) . . . . ?
C36 C37 C38 C39 -172.6(2) . . . . ?
C36 C37 C38 C56 7.2(4) . . . . ?
C37 C36 C55 C54 -176.0(2) . . . . ?
C37 C38 C39 S2 178.50(17) . . . . ?
C37 C38 C39 N5 0.7(3) . . . . ?
C39 S2 C40 C41 178.0(2) . . . . ?
C39 S2 C40 C45 -1.35(16) . . . . ?
C39 N5 C45 C40 -1.4(3) . . . . ?
C39 N5 C45 C44 178.7(2) . . . . ?
C40 S2 C39 N5 0.64(18) . . . . ?
C40 S2 C39 C38 -177.36(18) . . . . ?
C40 C41 C42 C43 -0.7(4) . . . . ?
C41 C40 C45 N5 -177.5(2) . . . . ?
C41 C40 C45 C44 2.3(3) . . . . ?
C41 C42 C43 C44 1.3(4) . . . . ?
C42 C43 C44 C45 -0.1(4) . . . . ?
C43 C44 C45 N5 178.2(2) . . . . ?
C43 C44 C45 C40 -1.6(4) . . . . ?
C45 N5 C39 S2 0.3(2) . . . . ?
C45 N5 C39 C38 178.24(19) . . . . ?
C45 C40 C41 C42 -1.2(3) . . . . ?
C46 C29 C30 C31 -0.2(4) . . . . ?
C48 N4 C32 C31 -55.3(3) . . . . ?
C48 N4 C32 C47 122.1(2) . . . . ?
C48 N4 C33 C34 -15.7(3) . . . . ?
C48 N4 C33 C54 165.4(2) . . . . ?
C48 C49 C50 C51 0.5(4) . . . . ?
C49 C48 C53 C52 -1.0(3) . . . . ?
C49 C50 C51 C52 -0.4(4) . . . . ?
C50 C51 C52 C53 -0.4(4) . . . . ?
C51 C52 C53 C48 1.1(4) . . . . ?
C53 C48 C49 C50 0.2(3) . . . . ?
C54 C33 C34 C35 1.9(3) . . . . ?
C55 C36 C37 C38 -172.4(2) . . . . ?
C56 C38 C39 S2 -1.3(3) . . . . ?
C56 C38 C39 N5 -179.2(2) . . . . ?

_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_BTTM
_database_code_depnum_ccdc_archive 'CCDC 1851402'
_audit_update_record             
;
2018-06-25 deposited with the CCDC.
2018-10-08 downloaded from the CCDC.
;
_audit_creation_date             2018-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H24 N2 S'
_chemical_formula_sum            'C29 H24 N2 S'
_chemical_formula_weight         432.56
_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'
S S 0.1246 0.1234 '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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.5283(7)
_cell_length_b                   5.7765(2)
_cell_length_c                   19.8649(6)
_cell_angle_alpha                90
_cell_angle_beta                 114.8520(10)
_cell_angle_gamma                90
_cell_volume                     2345.72(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    196(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.78
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.933
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            71420
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.528
_diffrn_reflns_theta_min         2.827
_diffrn_ambient_temperature      196.4
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3711
_reflns_number_total             5399
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         5399
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0575P)²+0.8445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1347
_refine_special_details          ?
_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. Rigid bond restraints
 N1, C12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C10(H10), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
S1 S 0.55185(3) 1.20014(9) 0.42110(3) 0.04458(16) Uani 1 1 d . . . . .
N1 N 0.48688(7) 0.8111(3) 0.39410(8) 0.0349(3) Uani 1 1 d . U . . .
N0AA N 0.82949(8) 0.5317(4) 0.82800(10) 0.0549(5) Uani 1 1 d . . . . .
C1 C 0.75264(16) 0.0098(5) 1.02472(16) 0.0792(8) Uani 1 1 d . . . . .
H1A H 0.7785 0.0580 1.0761 0.119 Uiso 1 1 calc GR . . . .
H1B H 0.7596 -0.1555 1.0196 0.119 Uiso 1 1 calc GR . . . .
H1C H 0.7062 0.0381 1.0115 0.119 Uiso 1 1 calc GR . . . .
C2 C 0.77375(11) 0.1476(4) 0.97349(12) 0.0503(5) Uani 1 1 d . . . . .
C3 C 0.82420(12) 0.0724(4) 0.95627(13) 0.0565(6) Uani 1 1 d . . . . .
H3 H 0.8464 -0.0672 0.9776 0.068 Uiso 1 1 calc R . . . .
C4 C 0.84284(11) 0.1965(4) 0.90860(12) 0.0507(5) Uani 1 1 d . . . . .
H4 H 0.8773 0.1404 0.8974 0.061 Uiso 1 1 calc R . . . .
C5 C 0.81176(10) 0.4005(4) 0.87730(11) 0.0436(5) Uani 1 1 d . . . . .
C6 C 0.78062(9) 0.6196(4) 0.76086(11) 0.0430(5) Uani 1 1 d . . . . .
C7 C 0.72222(10) 0.5006(4) 0.72294(11) 0.0457(5) Uani 1 1 d . . . . .
H7 H 0.7153 0.3564 0.7415 0.055 Uiso 1 1 calc R . . . .
C8 C 0.67423(10) 0.5903(4) 0.65856(11) 0.0450(5) Uani 1 1 d . . . . .
H8 H 0.6343 0.5084 0.6339 0.054 Uiso 1 1 calc R . . . .
C9 C 0.68374(10) 0.7993(4) 0.62940(10) 0.0402(4) Uani 1 1 d . . . . .
C10 C 0.63544(10) 0.9001(4) 0.56016(11) 0.0452(5) Uani 1 1 d . . . . .
H10 H 0.6449 1.0516 0.5487 0.054 Uiso 1 1 calc R . . . .
C11 C 0.58068(10) 0.8069(4) 0.51186(11) 0.0445(5) Uani 1 1 d . . . . .
H11 H 0.5689 0.6582 0.5227 0.053 Uiso 1 1 calc R . . . .
C12 C 0.53720(10) 0.9175(4) 0.44302(10) 0.0400(4) Uani 1 1 d . U . . .
C13 C 0.48499(9) 1.1763(3) 0.33672(10) 0.0332(4) Uani 1 1 d . . . . .
C14 C 0.46137(9) 1.3344(3) 0.27859(11) 0.0386(4) Uani 1 1 d . . . . .
H14 H 0.4815 1.4813 0.2825 0.046 Uiso 1 1 calc R . . . .
C15 C 0.40798(10) 1.2717(4) 0.21523(11) 0.0433(5) Uani 1 1 d . . . . .
H15 H 0.3911 1.3769 0.1748 0.052 Uiso 1 1 calc R . . . .
C16 C 0.37816(10) 1.0573(4) 0.20913(11) 0.0453(5) Uani 1 1 d . . . . .
H16 H 0.3412 1.0186 0.1648 0.054 Uiso 1 1 calc R . . . .
C17 C 0.40148(9) 0.9003(4) 0.26653(11) 0.0420(5) Uani 1 1 d . . . . .
H17 H 0.3809 0.7540 0.2619 0.050 Uiso 1 1 calc R . . . .
C18 C 0.45559(9) 0.9582(3) 0.33133(10) 0.0336(4) Uani 1 1 d . . . . .
C19 C 0.89574(10) 0.5260(4) 0.83658(12) 0.0467(5) Uani 1 1 d . . . . .
C20 C 0.91127(12) 0.4410(5) 0.78159(14) 0.0642(7) Uani 1 1 d . . . . .
H20 H 0.8776 0.3901 0.7361 0.077 Uiso 1 1 calc R . . . .
C21 C 0.97631(13) 0.4291(6) 0.79216(17) 0.0738(8) Uani 1 1 d . . . . .
H21 H 0.9865 0.3698 0.7537 0.089 Uiso 1 1 calc R . . . .
C22 C 1.02617(11) 0.5019(5) 0.85756(16) 0.0700(8) Uani 1 1 d . . . . .
C23 C 1.09760(14) 0.4847(8) 0.8699(2) 0.1148(14) Uani 1 1 d . . . . .
H23A H 1.1111 0.6304 0.8552 0.172 Uiso 1 1 calc GR . . . .
H23B H 1.1026 0.3577 0.8400 0.172 Uiso 1 1 calc GR . . . .
H23C H 1.1250 0.4548 0.9225 0.172 Uiso 1 1 calc GR . . . .
C24 C 1.00949(12) 0.5923(7) 0.91063(15) 0.0799(9) Uani 1 1 d . . . . .
H24 H 1.0431 0.6475 0.9555 0.096 Uiso 1 1 calc R . . . .
C25 C 0.94503(12) 0.6061(6) 0.90097(13) 0.0676(8) Uani 1 1 d . . . . .
H25 H 0.9349 0.6709 0.9388 0.081 Uiso 1 1 calc R . . . .
C26 C 0.74314(11) 0.3527(4) 0.94201(12) 0.0506(5) Uani 1 1 d . . . . .
H26 H 0.7085 0.4084 0.9529 0.061 Uiso 1 1 calc R . . . .
C27 C 0.76182(10) 0.4786(4) 0.89508(12) 0.0496(5) Uani 1 1 d . . . . .
H27 H 0.7403 0.6201 0.8747 0.059 Uiso 1 1 calc R . . . .
C28 C 0.79034(11) 0.8264(4) 0.73198(12) 0.0494(5) Uani 1 1 d . . . . .
H28 H 0.8301 0.9091 0.7569 0.059 Uiso 1 1 calc R . . . .
C29 C 0.74287(11) 0.9130(4) 0.66739(12) 0.0482(5) Uani 1 1 d . . . . .
H29 H 0.7507 1.0546 0.6482 0.058 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
S1 C12 1.756(2) . ?
S1 C13 1.7249(18) . ?
N1 C12 1.297(2) . ?
N1 C18 1.427(2) . ?
N0AA C5 1.422(3) . ?
N0AA C6 1.419(2) . ?
N0AA C19 1.430(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.517(3) . ?
C2 C3 1.387(3) . ?
C2 C26 1.381(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(3) . ?
C5 C27 1.388(3) . ?
C6 C7 1.392(3) . ?
C6 C28 1.382(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(3) . ?
C9 C10 1.468(3) . ?
C9 C29 1.389(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.318(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.453(3) . ?
C13 C14 1.391(3) . ?
C13 C18 1.406(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.375(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(3) . ?
C19 C20 1.370(3) . ?
C19 C25 1.374(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(4) . ?
C22 C23 1.525(3) . ?
C22 C24 1.363(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.385(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.380(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.374(3) . ?
C29 H29 0.9500 . ?

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
C13 S1 C12 89.33(9) . . ?
C12 N1 C18 109.14(16) . . ?
C5 N0AA C19 119.15(17) . . ?
C6 N0AA C5 120.42(17) . . ?
C6 N0AA C19 118.62(17) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 121.4(2) . . ?
C26 C2 C1 121.1(2) . . ?
C26 C2 C3 117.5(2) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(2) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.5(2) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 N0AA 122.0(2) . . ?
C4 C5 C27 118.4(2) . . ?
C27 C5 N0AA 119.63(19) . . ?
C7 C6 N0AA 121.02(19) . . ?
C28 C6 N0AA 120.24(19) . . ?
C28 C6 C7 118.74(18) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(2) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.8(2) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C10 123.35(19) . . ?
C29 C9 C8 117.61(18) . . ?
C29 C9 C10 119.02(19) . . ?
C9 C10 H10 115.9 . . ?
C11 C10 C9 128.2(2) . . ?
C11 C10 H10 115.9 . . ?
C10 C11 H11 118.0 . . ?
C10 C11 C12 124.0(2) . . ?
C12 C11 H11 118.0 . . ?
N1 C12 S1 116.81(15) . . ?
N1 C12 C11 121.9(2) . . ?
C11 C12 S1 121.29(16) . . ?
C14 C13 S1 128.87(15) . . ?
C14 C13 C18 121.43(17) . . ?
C18 C13 S1 109.66(14) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 C13 117.99(18) . . ?
C15 C14 H14 121.0 . . ?
C14 C15 H15 119.3 . . ?
C14 C15 C16 121.31(19) . . ?
C16 C15 H15 119.3 . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.83(19) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.27(19) . . ?
C18 C17 H17 120.4 . . ?
C13 C18 N1 115.04(16) . . ?
C17 C18 N1 125.76(17) . . ?
C17 C18 C13 119.16(17) . . ?
C20 C19 N0AA 121.1(2) . . ?
C20 C19 C25 119.0(2) . . ?
C25 C19 N0AA 119.9(2) . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(2) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.1(3) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C23 121.2(3) . . ?
C24 C22 C21 117.7(2) . . ?
C24 C22 C23 121.0(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24 119.0 . . ?
C22 C24 C25 121.9(3) . . ?
C25 C24 H24 119.0 . . ?
C19 C25 C24 120.0(3) . . ?
C19 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C2 C26 H26 119.3 . . ?
C27 C26 C2 121.4(2) . . ?
C27 C26 H26 119.3 . . ?
C5 C27 H27 119.6 . . ?
C26 C27 C5 120.7(2) . . ?
C26 C27 H27 119.6 . . ?
C6 C28 H28 119.8 . . ?
C29 C28 C6 120.4(2) . . ?
C29 C28 H28 119.8 . . ?
C9 C29 H29 119.1 . . ?
C28 C29 C9 121.8(2) . . ?
C28 C29 H29 119.1 . . ?

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
S1 C13 C14 C15 177.73(15) . . . . ?
S1 C13 C18 N1 -0.6(2) . . . . ?
S1 C13 C18 C17 -178.36(15) . . . . ?
N0AA C5 C27 C26 179.1(2) . . . . ?
N0AA C6 C7 C8 178.4(2) . . . . ?
N0AA C6 C28 C29 -179.4(2) . . . . ?
N0AA C19 C20 C21 -177.6(2) . . . . ?
N0AA C19 C25 C24 177.4(3) . . . . ?
C1 C2 C3 C4 179.0(2) . . . . ?
C1 C2 C26 C27 -179.7(2) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C2 C26 C27 C5 0.8(4) . . . . ?
C3 C2 C26 C27 0.1(3) . . . . ?
C3 C4 C5 N0AA -179.8(2) . . . . ?
C3 C4 C5 C27 0.4(3) . . . . ?
C4 C5 C27 C26 -1.0(3) . . . . ?
C5 N0AA C6 C7 -32.0(3) . . . . ?
C5 N0AA C6 C28 147.9(2) . . . . ?
C5 N0AA C19 C20 117.6(3) . . . . ?
C5 N0AA C19 C25 -62.2(3) . . . . ?
C6 N0AA C5 C4 134.0(2) . . . . ?
C6 N0AA C5 C27 -46.2(3) . . . . ?
C6 N0AA C19 C20 -47.1(3) . . . . ?
C6 N0AA C19 C25 133.1(2) . . . . ?
C6 C7 C8 C9 1.3(3) . . . . ?
C6 C28 C29 C9 0.7(3) . . . . ?
C7 C6 C28 C29 0.5(3) . . . . ?
C7 C8 C9 C10 178.2(2) . . . . ?
C7 C8 C9 C29 -0.1(3) . . . . ?
C8 C9 C10 C11 -7.2(3) . . . . ?
C8 C9 C29 C28 -0.9(3) . . . . ?
C9 C10 C11 C12 -177.33(19) . . . . ?
C10 C9 C29 C28 -179.3(2) . . . . ?
C10 C11 C12 S1 -4.4(3) . . . . ?
C10 C11 C12 N1 173.8(2) . . . . ?
C12 S1 C13 C14 -176.90(19) . . . . ?
C12 S1 C13 C18 0.91(14) . . . . ?
C12 N1 C18 C13 -0.3(2) . . . . ?
C12 N1 C18 C17 177.33(19) . . . . ?
C13 S1 C12 N1 -1.20(16) . . . . ?
C13 S1 C12 C11 177.10(17) . . . . ?
C13 C14 C15 C16 0.2(3) . . . . ?
C14 C13 C18 N1 177.44(16) . . . . ?
C14 C13 C18 C17 -0.4(3) . . . . ?
C14 C15 C16 C17 -0.3(3) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C16 C17 C18 N1 -177.28(18) . . . . ?
C16 C17 C18 C13 0.3(3) . . . . ?
C18 N1 C12 S1 1.1(2) . . . . ?
C18 N1 C12 C11 -177.24(17) . . . . ?
C18 C13 C14 C15 0.1(3) . . . . ?
C19 N0AA C5 C4 -30.5(3) . . . . ?
C19 N0AA C5 C27 149.4(2) . . . . ?
C19 N0AA C6 C7 132.5(2) . . . . ?
C19 N0AA C6 C28 -47.6(3) . . . . ?
C19 C20 C21 C22 0.0(5) . . . . ?
C20 C19 C25 C24 -2.4(4) . . . . ?
C20 C21 C22 C23 178.8(3) . . . . ?
C20 C21 C22 C24 -1.9(5) . . . . ?
C21 C22 C24 C25 1.7(5) . . . . ?
C22 C24 C25 C19 0.4(5) . . . . ?
C23 C22 C24 C25 -178.9(3) . . . . ?
C25 C19 C20 C21 2.2(4) . . . . ?
C26 C2 C3 C4 -0.7(4) . . . . ?
C28 C6 C7 C8 -1.5(3) . . . . ?
C29 C9 C10 C11 171.0(2) . . . . ?

_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_BICTM
_database_code_depnum_ccdc_archive 'CCDC 1851499'
_audit_update_record             
;
2018-06-25 deposited with the CCDC.
2018-10-08 downloaded from the CCDC.
;
_audit_creation_date             2018-05-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H24 N4, C2 H6 O1'
_chemical_formula_sum            'C32 H30 N4 O'
_chemical_formula_weight         486.60
_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'
O O 0.0106 0.0060 '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                   7.8915(3)
_cell_length_b                   12.9891(6)
_cell_length_c                   13.8662(6)
_cell_angle_alpha                69.849(2)
_cell_angle_beta                 89.757(2)
_cell_angle_gamma                87.177(2)
_cell_volume                     1332.59(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    258(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      3.00
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            44708
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.569
_diffrn_reflns_theta_min         2.998
_diffrn_ambient_temperature      258.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4163
_reflns_number_total             6141
_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       ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0.0104(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         6141
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.047
_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)+(0.0505P)²+0.2776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1253
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All N(H) groups, All O(H) groups
2. Restrained distances
 O2-C51
 1.43 with sigma of 0.01
 O3-C53
 1.43 with sigma of 0.01
3. Others
 Sof(O3)=Sof(H3A)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C52)=Sof(H52A)=Sof(H52B)=
 Sof(H52C)=1-FVAR(1)
 Sof(O2)=Sof(H2)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C50)=Sof(H50A)=Sof(H50B)=
 Sof(H50C)=FVAR(1)
4.a Everything fixed:
 H1, H2, H3A
4.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C53(H53A,H53B)
4.c Me refined with riding coordinates:
 C50(H50A,H50B,H50C), C52(H52A,H52B,H52C)
4.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C10(H10), C14(H14), C15(H15), C18(H18),
 C19(H19), C21(H21), C22(H22), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29),
  C30(H30)
4.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
N0AA N 0.49897(16) 0.24404(11) 0.14810(11) 0.0471(3) Uani 1 1 d . . . . .
N1 N 0.66177(15) 0.69387(11) 0.46542(10) 0.0421(3) Uani 1 1 d . . . . .
H1 H 0.5452 0.6832 0.4541 0.063 Uiso 1 1 d . . . . .
N3 N 0.94630(15) 0.68964(11) 0.45927(10) 0.0430(3) Uani 1 1 d . . . . .
N2 N 1.09456(19) 0.52803(16) 0.31831(15) 0.0763(5) Uani 1 1 d . . . . .
C1 C -0.1539(2) 0.35269(17) -0.05287(15) 0.0619(5) Uani 1 1 d . . . . .
H1A H -0.1912 0.2938 -0.0731 0.093 Uiso 1 1 calc GR . . . .
H1B H -0.1485 0.4179 -0.1123 0.093 Uiso 1 1 calc GR . . . .
H1C H -0.2324 0.3659 -0.0049 0.093 Uiso 1 1 calc GR . . . .
C2 C 0.01941(19) 0.32195(13) -0.00314(12) 0.0442(4) Uani 1 1 d . . . . .
C3 C 0.1508(2) 0.39209(14) -0.03327(14) 0.0533(4) Uani 1 1 d . . . . .
H3 H 0.1321 0.4588 -0.0865 0.064 Uiso 1 1 calc R . . . .
C4 C 0.3094(2) 0.36607(14) 0.01351(14) 0.0530(4) Uani 1 1 d . . . . .
H4 H 0.3960 0.4144 -0.0090 0.064 Uiso 1 1 calc R . . . .
C5 C 0.33870(18) 0.26803(13) 0.09378(12) 0.0425(4) Uani 1 1 d . . . . .
C6 C 0.54519(18) 0.31210(12) 0.20220(12) 0.0408(4) Uani 1 1 d . . . . .
C7 C 0.71442(18) 0.31848(13) 0.22963(12) 0.0427(4) Uani 1 1 d . . . . .
H7 H 0.7991 0.2760 0.2120 0.051 Uiso 1 1 calc R . . . .
C8 C 0.75719(18) 0.38635(13) 0.28205(12) 0.0410(4) Uani 1 1 d . . . . .
H8 H 0.8703 0.3887 0.2994 0.049 Uiso 1 1 calc R . . . .
C9 C 0.63374(18) 0.45196(12) 0.30978(12) 0.0390(3) Uani 1 1 d . . . . .
C10 C 0.66150(18) 0.52747(13) 0.36393(12) 0.0412(4) Uani 1 1 d . . . . .
H10 H 0.5632 0.5506 0.3894 0.049 Uiso 1 1 calc R . . . .
C11 C 0.80421(18) 0.57033(13) 0.38408(12) 0.0393(3) Uani 1 1 d . . . . .
C12 C 0.80591(18) 0.65053(13) 0.43669(11) 0.0391(3) Uani 1 1 d . . . . .
C13 C 0.7122(2) 0.76811(13) 0.50975(12) 0.0410(3) Uani 1 1 d . . . . .
C14 C 0.6202(2) 0.83714(15) 0.54991(14) 0.0538(4) Uani 1 1 d . . . . .
H14 H 0.5023 0.8400 0.5504 0.065 Uiso 1 1 calc R . . . .
C15 C 0.7125(3) 0.90142(16) 0.58913(14) 0.0604(5) Uani 1 1 d . . . . .
H15 H 0.6555 0.9490 0.6167 0.072 Uiso 1 1 calc R . . . .
C16 C 0.8592(3) -0.15780(17) 0.16579(18) 0.0769(6) Uani 1 1 d . . . . .
H16A H 0.7822 -0.2030 0.1472 0.115 Uiso 1 1 calc GR . . . .
H16B H 0.9028 -0.1960 0.2340 0.115 Uiso 1 1 calc GR . . . .
H16C H 0.9514 -0.1417 0.1184 0.115 Uiso 1 1 calc GR . . . .
C17 C 0.7667(2) -0.05189(14) 0.16240(14) 0.0488(4) Uani 1 1 d . . . . .
C18 C 0.7593(2) -0.01922(13) 0.24741(13) 0.0479(4) Uani 1 1 d . . . . .
H18 H 0.8143 -0.0629 0.3079 0.058 Uiso 1 1 calc R . . . .
C19 C 0.67152(19) 0.07734(13) 0.24454(12) 0.0444(4) Uani 1 1 d . . . . .
H19 H 0.6667 0.0967 0.3032 0.053 Uiso 1 1 calc R . . . .
C20 C 0.59104(18) 0.14509(13) 0.15461(12) 0.0408(4) Uani 1 1 d . . . . .
C21 C 0.5979(2) 0.11273(14) 0.06880(13) 0.0466(4) Uani 1 1 d . . . . .
H21 H 0.5439 0.1565 0.0080 0.056 Uiso 1 1 calc R . . . .
C22 C 0.6846(2) 0.01597(14) 0.07339(14) 0.0498(4) Uani 1 1 d . . . . .
H22 H 0.6879 -0.0041 0.0152 0.060 Uiso 1 1 calc R . . . .
C23 C 0.88949(19) 0.76364(13) 0.50651(12) 0.0414(4) Uani 1 1 d . . . . .
C24 C 0.8891(3) 0.89677(15) 0.58850(14) 0.0609(5) Uani 1 1 d . . . . .
H24 H 0.9471 0.9404 0.6168 0.073 Uiso 1 1 calc R . . . .
C25 C 0.9801(2) 0.82930(15) 0.54709(14) 0.0544(4) Uani 1 1 d . . . . .
H25 H 1.0980 0.8275 0.5462 0.065 Uiso 1 1 calc R . . . .
C26 C 0.96624(19) 0.54549(14) 0.34886(13) 0.0471(4) Uani 1 1 d . . . . .
C27 C 0.46577(18) 0.44426(13) 0.28235(13) 0.0462(4) Uani 1 1 d . . . . .
H27 H 0.3808 0.4862 0.3003 0.055 Uiso 1 1 calc R . . . .
C28 C 0.42185(19) 0.37722(13) 0.23006(14) 0.0470(4) Uani 1 1 d . . . . .
H28 H 0.3087 0.3750 0.2129 0.056 Uiso 1 1 calc R . . . .
C29 C 0.05319(19) 0.22210(13) 0.07481(12) 0.0442(4) Uani 1 1 d . . . . .
H29 H -0.0316 0.1720 0.0949 0.053 Uiso 1 1 calc R . . . .
C30 C 0.21057(19) 0.19547(13) 0.12330(12) 0.0441(4) Uani 1 1 d . . . . .
H30 H 0.2299 0.1284 0.1760 0.053 Uiso 1 1 calc R . . . .
O2 O 0.3161(17) 0.6890(8) 0.4043(6) 0.0588(16) Uani 0.538(11) 1 d D . P A 1
H2 H 0.1724 0.6809 0.4381 0.088 Uiso 0.538 1 d . . P A 1
C51 C 0.3145(6) 0.7544(4) 0.2981(4) 0.0601(18) Uani 0.538(11) 1 d D . P A 1
H51A H 0.2227 0.7323 0.2644 0.072 Uiso 0.538(11) 1 calc R . P A 1
H51B H 0.4199 0.7388 0.2683 0.072 Uiso 0.538(11) 1 calc R . P A 1
C50 C 0.2941(9) 0.8746(6) 0.2754(7) 0.098(2) Uani 0.538(11) 1 d . . P A 1
H50A H 0.2945 0.9119 0.2024 0.147 Uiso 0.538(11) 1 calc R . P A 1
H50B H 0.1886 0.8917 0.3025 0.147 Uiso 0.538(11) 1 calc R . P A 1
H50C H 0.3861 0.8981 0.3065 0.147 Uiso 0.538(11) 1 calc R . P A 1
O3 O 0.3136(19) 0.7163(7) 0.4182(9) 0.064(2) Uani 0.462(11) 1 d D . P A 2
H3A H 0.1724 0.6809 0.4381 0.096 Uiso 0.462 1 d . . P A 2
C53 C 0.2969(7) 0.8172(7) 0.3341(6) 0.079(2) Uani 0.462(11) 1 d D . P A 2
H53A H 0.3620 0.8717 0.3488 0.095 Uiso 0.462(11) 1 calc R . P A 2
H53B H 0.1788 0.8435 0.3259 0.095 Uiso 0.462(11) 1 calc R . P A 2
C52 C 0.3561(10) 0.8051(9) 0.2383(8) 0.108(3) Uani 0.462(11) 1 d . . P A 2
H52A H 0.3430 0.8746 0.1835 0.161 Uiso 0.462(11) 1 calc R . P A 2
H52B H 0.4736 0.7805 0.2457 0.161 Uiso 0.462(11) 1 calc R . P A 2
H52C H 0.2906 0.7523 0.2228 0.161 Uiso 0.462(11) 1 calc R . P A 2


_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
N0AA C5 1.4393(19) . ?
N0AA C6 1.4030(19) . ?
N0AA C20 1.4201(19) . ?
N1 H1 0.9586 . ?
N1 C12 1.3628(19) . ?
N1 C13 1.3835(19) . ?
N3 C12 1.3234(18) . ?
N3 C23 1.394(2) . ?
N2 C26 1.139(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.506(2) . ?
C2 C3 1.381(2) . ?
C2 C29 1.387(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(2) . ?
C5 C30 1.379(2) . ?
C6 C7 1.404(2) . ?
C6 C28 1.397(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.402(2) . ?
C9 C10 1.450(2) . ?
C9 C27 1.398(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.352(2) . ?
C11 C12 1.464(2) . ?
C11 C26 1.428(2) . ?
C13 C14 1.385(2) . ?
C13 C23 1.399(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(2) . ?
C15 H15 0.9300 . ?
C15 C24 1.392(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 C17 1.511(2) . ?
C17 C18 1.384(2) . ?
C17 C22 1.386(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.391(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.389(2) . ?
C20 C21 1.392(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(2) . ?
C22 H22 0.9300 . ?
C23 C25 1.396(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(3) . ?
C25 H25 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.368(2) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.385(2) . ?
C30 H30 0.9300 . ?
O2 H2 1.2206 . ?
O2 C51 1.424(7) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C50 1.484(10) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
O3 H3A 1.2201 . ?
O3 C53 1.424(8) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C52 1.462(13) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 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
C6 N0AA C5 118.21(12) . . ?
C6 N0AA C20 123.41(13) . . ?
C20 N0AA C5 117.88(12) . . ?
C12 N1 H1 129.9 . . ?
C12 N1 C13 106.69(12) . . ?
C13 N1 H1 123.2 . . ?
C12 N3 C23 104.40(12) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 121.32(16) . . ?
C3 C2 C29 117.39(15) . . ?
C29 C2 C1 121.29(15) . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 121.92(16) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.84(15) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 N0AA 120.23(14) . . ?
C30 C5 N0AA 120.56(15) . . ?
C30 C5 C4 119.17(14) . . ?
N0AA C6 C7 122.12(13) . . ?
C28 C6 N0AA 120.29(13) . . ?
C28 C6 C7 117.59(14) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.20(14) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.30(13) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C10 126.92(13) . . ?
C27 C9 C8 116.80(14) . . ?
C27 C9 C10 116.28(13) . . ?
C9 C10 H10 114.1 . . ?
C11 C10 C9 131.73(14) . . ?
C11 C10 H10 114.1 . . ?
C10 C11 C12 123.80(13) . . ?
C10 C11 C26 121.73(14) . . ?
C26 C11 C12 114.35(13) . . ?
N1 C12 C11 122.94(13) . . ?
N3 C12 N1 113.41(13) . . ?
N3 C12 C11 123.64(13) . . ?
N1 C13 C14 131.73(15) . . ?
N1 C13 C23 105.43(13) . . ?
C14 C13 C23 122.84(15) . . ?
C13 C14 H14 121.7 . . ?
C15 C14 C13 116.57(17) . . ?
C15 C14 H14 121.7 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C24 121.56(18) . . ?
C24 C15 H15 119.2 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
C18 C17 C16 121.74(17) . . ?
C18 C17 C22 117.47(15) . . ?
C22 C17 C16 120.80(16) . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.58(16) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.38(15) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 N0AA 122.44(14) . . ?
C19 C20 C21 118.35(14) . . ?
C21 C20 N0AA 119.19(14) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.43(15) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 H22 119.1 . . ?
C21 C22 C17 121.79(16) . . ?
C21 C22 H22 119.1 . . ?
N3 C23 C13 110.07(13) . . ?
N3 C23 C25 130.45(15) . . ?
C25 C23 C13 119.48(15) . . ?
C15 C24 H24 119.1 . . ?
C25 C24 C15 121.72(16) . . ?
C25 C24 H24 119.1 . . ?
C23 C25 H25 121.1 . . ?
C24 C25 C23 117.81(17) . . ?
C24 C25 H25 121.1 . . ?
N2 C26 C11 178.1(2) . . ?
C9 C27 H27 118.8 . . ?
C28 C27 C9 122.39(14) . . ?
C28 C27 H27 118.8 . . ?
C6 C28 H28 119.6 . . ?
C27 C28 C6 120.73(14) . . ?
C27 C28 H28 119.6 . . ?
C2 C29 H29 119.3 . . ?
C30 C29 C2 121.36(15) . . ?
C30 C29 H29 119.3 . . ?
C5 C30 C29 120.26(15) . . ?
C5 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C51 O2 H2 110.7 . . ?
O2 C51 H51A 108.5 . . ?
O2 C51 H51B 108.5 . . ?
O2 C51 C50 115.3(8) . . ?
H51A C51 H51B 107.5 . . ?
C50 C51 H51A 108.5 . . ?
C50 C51 H51B 108.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C53 O3 H3A 107.8 . . ?
O3 C53 H53A 109.3 . . ?
O3 C53 H53B 109.3 . . ?
O3 C53 C52 111.8(10) . . ?
H53A C53 H53B 107.9 . . ?
C52 C53 H53A 109.3 . . ?
C52 C53 H53B 109.3 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O2 0.96 1.93 2.870(13) 167.5 .
N1 H1 O3 0.96 1.89 2.805(15) 159.8 .
O2 H2 N3 1.22 1.81 3.013(13) 167.0 1_455
O3 H3A N3 1.22 1.81 2.965(15) 155.5 1_455

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
N0AA C5 C30 C29 175.99(14) . . . . ?
N0AA C6 C7 C8 179.53(15) . . . . ?
N0AA C6 C28 C27 -179.67(15) . . . . ?
N0AA C20 C21 C22 -179.06(14) . . . . ?
N1 C13 C14 C15 179.79(17) . . . . ?
N1 C13 C23 N3 1.13(17) . . . . ?
N1 C13 C23 C25 -179.31(14) . . . . ?
N3 C23 C25 C24 179.11(16) . . . . ?
C1 C2 C3 C4 178.35(17) . . . . ?
C1 C2 C29 C30 -177.49(16) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C2 C29 C30 C5 -0.8(2) . . . . ?
C3 C2 C29 C30 2.4(2) . . . . ?
C3 C4 C5 N0AA -175.16(16) . . . . ?
C3 C4 C5 C30 2.6(3) . . . . ?
C4 C5 C30 C29 -1.7(2) . . . . ?
C5 N0AA C6 C7 -159.54(15) . . . . ?
C5 N0AA C6 C28 20.0(2) . . . . ?
C5 N0AA C20 C19 -137.39(16) . . . . ?
C5 N0AA C20 C21 40.9(2) . . . . ?
C6 N0AA C5 C4 63.1(2) . . . . ?
C6 N0AA C5 C30 -114.64(17) . . . . ?
C6 N0AA C20 C19 34.4(2) . . . . ?
C6 N0AA C20 C21 -147.32(15) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
C7 C6 C28 C27 -0.1(3) . . . . ?
C7 C8 C9 C10 -179.37(15) . . . . ?
C7 C8 C9 C27 0.5(2) . . . . ?
C8 C9 C10 C11 14.3(3) . . . . ?
C8 C9 C27 C28 -0.6(2) . . . . ?
C9 C10 C11 C12 177.03(16) . . . . ?
C9 C10 C11 C26 1.3(3) . . . . ?
C9 C27 C28 C6 0.5(3) . . . . ?
C10 C9 C27 C28 179.24(16) . . . . ?
C10 C11 C12 N1 -3.6(2) . . . . ?
C10 C11 C12 N3 177.72(15) . . . . ?
C12 N1 C13 C14 178.24(17) . . . . ?
C12 N1 C13 C23 -0.97(17) . . . . ?
C12 N3 C23 C13 -0.84(17) . . . . ?
C12 N3 C23 C25 179.68(17) . . . . ?
C13 N1 C12 N3 0.49(18) . . . . ?
C13 N1 C12 C11 -178.29(14) . . . . ?
C13 C14 C15 C24 -0.2(3) . . . . ?
C13 C23 C25 C24 -0.3(2) . . . . ?
C14 C13 C23 N3 -178.16(15) . . . . ?
C14 C13 C23 C25 1.4(2) . . . . ?
C14 C15 C24 C25 1.2(3) . . . . ?
C15 C24 C25 C23 -0.9(3) . . . . ?
C16 C17 C18 C19 -178.85(17) . . . . ?
C16 C17 C22 C21 179.41(18) . . . . ?
C17 C18 C19 C20 -1.3(2) . . . . ?
C18 C17 C22 C21 -0.1(3) . . . . ?
C18 C19 C20 N0AA 179.55(14) . . . . ?
C18 C19 C20 C21 1.2(2) . . . . ?
C19 C20 C21 C22 -0.7(2) . . . . ?
C20 N0AA C5 C4 -124.73(17) . . . . ?
C20 N0AA C5 C30 57.6(2) . . . . ?
C20 N0AA C6 C7 28.7(2) . . . . ?
C20 N0AA C6 C28 -151.78(16) . . . . ?
C20 C21 C22 C17 0.1(3) . . . . ?
C22 C17 C18 C19 0.7(2) . . . . ?
C23 N3 C12 N1 0.21(17) . . . . ?
C23 N3 C12 C11 178.98(14) . . . . ?
C23 C13 C14 C15 -1.1(3) . . . . ?
C26 C11 C12 N1 172.40(14) . . . . ?
C26 C11 C12 N3 -6.3(2) . . . . ?
C27 C9 C10 C11 -165.62(17) . . . . ?
C28 C6 C7 C8 0.0(2) . . . . ?
C29 C2 C3 C4 -1.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
