# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_26ACA1_19srv196
_database_code_depnum_ccdc_archive 'CCDC 2088958'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2021-06-09 deposited with the CCDC.	2021-11-18 downloaded from the CCDC.
;
_audit_creation_date             2019-06-07
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
d.s.yufit@durham.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H31 N3, C2 H3 N'
_chemical_formula_sum            'C39 H34 N4'
_chemical_formula_weight         558.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.9656(5)
_cell_length_b                   11.4738(6)
_cell_length_c                   14.4020(7)
_cell_angle_alpha                84.809(2)
_cell_angle_beta                 81.366(2)
_cell_angle_gamma                69.555(2)
_cell_volume                     1524.26(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      31.33
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0922 before and 0.0411 after correction. The Ratio of minimum to maximum transmission is 0.9473. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31707
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         2.199
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6007
_reflns_number_total             8102
_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_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT v8.38A (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XM (Sheldrick, 2008)'
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         8102
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.026
_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)+(0.0640P)²+0.3430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1234
_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.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C16(H16),
 C17(H17), C18(H18), C19(H19), C24(H24), C25(H25), C26(H26), C27(H27), C31(H31),
  C32(H32), C33(H33), C34(H34)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C2S(H2SA,H2SB,H2SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.41468(14) 0.61356(11) 0.23239(9) 0.0303(3) Uani 1 1 d . . . . .
N2 N 0.20576(11) 0.82284(9) 0.07271(7) 0.0163(2) Uani 1 1 d . . . . .
N3 N 0.37942(10) 0.86992(9) 0.35970(7) 0.0147(2) Uani 1 1 d . . . . .
C1 C 0.28746(12) 0.85182(11) 0.21701(8) 0.0147(2) Uani 1 1 d . . . . .
C2 C 0.20659(12) 0.90358(11) 0.14229(8) 0.0156(2) Uani 1 1 d . . . . .
C3 C 0.13588(13) 1.03127(11) 0.13597(8) 0.0181(2) Uani 1 1 d . . . . .
H3 H 0.082157 1.067431 0.085122 0.022 Uiso 1 1 calc R . . . .
C4 C 0.14375(13) 1.10621(11) 0.20416(9) 0.0182(2) Uani 1 1 d . . . . .
H4 H 0.094107 1.193456 0.200018 0.022 Uiso 1 1 calc R . . . .
C5 C 0.22326(13) 1.05503(11) 0.27814(8) 0.0169(2) Uani 1 1 d . . . . .
H5 H 0.227186 1.107193 0.324519 0.020 Uiso 1 1 calc R . . . .
C6 C 0.29713(12) 0.92778(11) 0.28461(8) 0.0142(2) Uani 1 1 d . . . . .
C7 C 0.35969(13) 0.71942(12) 0.22468(8) 0.0188(3) Uani 1 1 d . . . . .
C8 C 0.07831(13) 0.79875(11) 0.06539(8) 0.0158(2) Uani 1 1 d . . . . .
C9 C -0.05140(14) 0.86015(12) 0.12016(9) 0.0221(3) Uani 1 1 d . . . . .
H9 H -0.055119 0.920464 0.162434 0.027 Uiso 1 1 calc R . . . .
C10 C -0.17508(14) 0.83348(13) 0.11317(10) 0.0263(3) Uani 1 1 d . . . . .
H10 H -0.262856 0.875283 0.150945 0.032 Uiso 1 1 calc R . . . .
C11 C -0.17104(14) 0.74642(12) 0.05151(10) 0.0242(3) Uani 1 1 d . . . . .
H11 H -0.255616 0.728260 0.046548 0.029 Uiso 1 1 calc R . . . .
C12 C -0.04225(13) 0.68595(11) -0.00298(9) 0.0191(3) Uani 1 1 d . . . . .
H12 H -0.040236 0.626598 -0.045557 0.023 Uiso 1 1 calc R . . . .
C13 C 0.08456(13) 0.70925(11) 0.00254(8) 0.0152(2) Uani 1 1 d . . . . .
C14 C 0.22958(13) 0.63198(10) -0.04886(8) 0.0152(2) Uani 1 1 d . . . . .
C15 C 0.32875(12) 0.70926(10) -0.06773(8) 0.0142(2) Uani 1 1 d . . . . .
C16 C 0.44061(13) 0.68740(11) -0.14195(8) 0.0182(2) Uani 1 1 d . . . . .
H16 H 0.447700 0.629975 -0.187563 0.022 Uiso 1 1 calc R . . . .
C17 C 0.54185(14) 0.74677(11) -0.15136(9) 0.0206(3) Uani 1 1 d . . . . .
H17 H 0.617855 0.729056 -0.202119 0.025 Uiso 1 1 calc R . . . .
C18 C 0.53114(14) 0.83205(12) -0.08615(9) 0.0207(3) Uani 1 1 d . . . . .
H18 H 0.600358 0.872805 -0.091947 0.025 Uiso 1 1 calc R . . . .
C19 C 0.41999(13) 0.85818(11) -0.01253(9) 0.0182(2) Uani 1 1 d . . . . .
H19 H 0.412383 0.917639 0.031584 0.022 Uiso 1 1 calc R . . . .
C20 C 0.31875(12) 0.79731(11) -0.00284(8) 0.0144(2) Uani 1 1 d . . . . .
C21 C 0.21189(14) 0.58146(13) -0.13965(9) 0.0246(3) Uani 1 1 d . . . . .
H21A H 0.168673 0.651151 -0.182764 0.037 Uiso 1 1 calc GR . . . .
H21B H 0.149049 0.531194 -0.124778 0.037 Uiso 1 1 calc GR . . . .
H21C H 0.306665 0.529758 -0.169383 0.037 Uiso 1 1 calc GR . . . .
C22 C 0.29875(14) 0.52029(11) 0.01770(9) 0.0202(3) Uani 1 1 d . . . . .
H22A H 0.390631 0.466595 -0.014240 0.030 Uiso 1 1 calc GR . . . .
H22B H 0.233415 0.472621 0.034935 0.030 Uiso 1 1 calc GR . . . .
H22C H 0.315991 0.550949 0.074561 0.030 Uiso 1 1 calc GR . . . .
C23 C 0.30950(13) 0.82274(11) 0.43909(8) 0.0153(2) Uani 1 1 d . . . . .
C24 C 0.16122(13) 0.84634(12) 0.44835(9) 0.0201(3) Uani 1 1 d . . . . .
H24 H 0.106755 0.891946 0.399997 0.024 Uiso 1 1 calc R . . . .
C25 C 0.09307(15) 0.80312(13) 0.52834(9) 0.0253(3) Uani 1 1 d . . . . .
H25 H -0.007800 0.818369 0.534188 0.030 Uiso 1 1 calc R . . . .
C26 C 0.17146(15) 0.73805(13) 0.59943(9) 0.0265(3) Uani 1 1 d . . . . .
H26 H 0.124709 0.709666 0.654594 0.032 Uiso 1 1 calc R . . . .
C27 C 0.31898(15) 0.71462(12) 0.58944(9) 0.0221(3) Uani 1 1 d . . . . .
H27 H 0.372229 0.670392 0.638716 0.027 Uiso 1 1 calc R . . . .
C28 C 0.39136(13) 0.75388(11) 0.50947(8) 0.0171(2) Uani 1 1 d . . . . .
C29 C 0.55475(13) 0.72072(11) 0.49226(9) 0.0189(3) Uani 1 1 d . . . . .
C30 C 0.58866(13) 0.83059(11) 0.44020(8) 0.0166(2) Uani 1 1 d . . . . .
C31 C 0.70678(14) 0.86298(12) 0.45278(9) 0.0220(3) Uani 1 1 d . . . . .
H31 H 0.761787 0.822439 0.502195 0.026 Uiso 1 1 calc R . . . .
C32 C 0.74691(14) 0.95233(12) 0.39569(10) 0.0244(3) Uani 1 1 d . . . . .
H32 H 0.827350 0.973259 0.406431 0.029 Uiso 1 1 calc R . . . .
C33 C 0.66833(14) 1.01062(12) 0.32291(9) 0.0222(3) Uani 1 1 d . . . . .
H33 H 0.697103 1.069552 0.281768 0.027 Uiso 1 1 calc R . . . .
C34 C 0.54780(13) 0.98327(11) 0.30985(9) 0.0187(2) Uani 1 1 d . . . . .
H34 H 0.493810 1.024085 0.260044 0.022 Uiso 1 1 calc R . . . .
C35 C 0.50521(12) 0.89624(11) 0.36933(8) 0.0149(2) Uani 1 1 d . . . . .
C36 C 0.61782(15) 0.60917(12) 0.42704(10) 0.0256(3) Uani 1 1 d . . . . .
H36A H 0.573383 0.630767 0.368714 0.038 Uiso 1 1 calc GR . . . .
H36B H 0.597569 0.536739 0.458710 0.038 Uiso 1 1 calc GR . . . .
H36C H 0.722443 0.589355 0.412375 0.038 Uiso 1 1 calc GR . . . .
C37 C 0.62346(16) 0.68264(14) 0.58345(10) 0.0300(3) Uani 1 1 d . . . . .
H37A H 0.728346 0.661311 0.569245 0.045 Uiso 1 1 calc GR . . . .
H37B H 0.601289 0.610248 0.613491 0.045 Uiso 1 1 calc GR . . . .
H37C H 0.584757 0.751975 0.626022 0.045 Uiso 1 1 calc GR . . . .
N1S N 0.08406(17) 0.39270(16) 0.27928(14) 0.0611(5) Uani 1 1 d . . . . .
C1S C 0.06329(17) 0.49248(16) 0.29130(12) 0.0356(4) Uani 1 1 d . . . . .
C2S C 0.0385(3) 0.62144(19) 0.3090(2) 0.0820(8) Uani 1 1 d . . . . .
H2SA H 0.065941 0.663601 0.250885 0.123 Uiso 1 1 calc GR . . . .
H2SB H 0.096844 0.624564 0.357203 0.123 Uiso 1 1 calc GR . . . .
H2SC H -0.063919 0.663152 0.330989 0.123 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C7 1.1475(17) . ?
N2 C2 1.4276(15) . ?
N2 C8 1.4111(15) . ?
N2 C20 1.4132(15) . ?
N3 C6 1.4279(14) . ?
N3 C23 1.4136(15) . ?
N3 C35 1.4164(14) . ?
C1 C2 1.4039(16) . ?
C1 C6 1.3989(16) . ?
C1 C7 1.4379(16) . ?
C2 C3 1.3875(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.3903(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.3868(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.3883(16) . ?
C8 C9 1.3956(17) . ?
C8 C13 1.4087(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.3890(18) . ?
C10 H10 0.9500 . ?
C10 C11 1.3819(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.3851(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.3946(16) . ?
C13 C14 1.5249(16) . ?
C14 C15 1.5247(16) . ?
C14 C21 1.5344(16) . ?
C14 C22 1.5476(16) . ?
C15 C16 1.3942(17) . ?
C15 C20 1.4059(16) . ?
C16 H16 0.9500 . ?
C16 C17 1.3866(18) . ?
C17 H17 0.9500 . ?
C17 C18 1.3835(18) . ?
C18 H18 0.9500 . ?
C18 C19 1.3835(18) . ?
C19 H19 0.9500 . ?
C19 C20 1.3992(17) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.3937(17) . ?
C23 C28 1.4037(16) . ?
C24 H24 0.9500 . ?
C24 C25 1.3897(18) . ?
C25 H25 0.9500 . ?
C25 C26 1.3821(19) . ?
C26 H26 0.9500 . ?
C26 C27 1.3862(19) . ?
C27 H27 0.9500 . ?
C27 C28 1.3905(17) . ?
C28 C29 1.5233(17) . ?
C29 C30 1.5219(17) . ?
C29 C36 1.5472(17) . ?
C29 C37 1.5303(17) . ?
C30 C31 1.3922(17) . ?
C30 C35 1.4067(16) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.3831(19) . ?
C33 H33 0.9500 . ?
C33 C34 1.3851(17) . ?
C34 H34 0.9500 . ?
C34 C35 1.3939(17) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
N1S C1S 1.115(2) . ?
C1S C2S 1.453(3) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 N2 C2 120.06(10) . . ?
C8 N2 C20 119.88(9) . . ?
C20 N2 C2 117.72(10) . . ?
C23 N3 C6 117.65(9) . . ?
C23 N3 C35 118.78(9) . . ?
C35 N3 C6 120.13(10) . . ?
C2 C1 C7 119.69(10) . . ?
C6 C1 C2 120.58(10) . . ?
C6 C1 C7 119.73(10) . . ?
C1 C2 N2 118.39(10) . . ?
C3 C2 N2 122.20(10) . . ?
C3 C2 C1 119.35(11) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 119.90(11) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.74(11) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.18(11) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 N3 118.16(10) . . ?
C5 C6 N3 122.58(10) . . ?
C5 C6 C1 119.22(10) . . ?
N1 C7 C1 178.36(15) . . ?
C9 C8 N2 121.19(11) . . ?
C9 C8 C13 120.13(11) . . ?
C13 C8 N2 118.67(10) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.31(12) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.31(12) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.24(12) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 118.9 . . ?
C11 C12 C13 122.23(12) . . ?
C13 C12 H12 118.9 . . ?
C8 C13 C14 119.91(10) . . ?
C12 C13 C8 117.78(11) . . ?
C12 C13 C14 121.99(10) . . ?
C13 C14 C21 111.80(10) . . ?
C13 C14 C22 107.32(10) . . ?
C15 C14 C13 109.56(9) . . ?
C15 C14 C21 111.70(10) . . ?
C15 C14 C22 107.81(9) . . ?
C21 C14 C22 108.47(10) . . ?
C16 C15 C14 122.59(10) . . ?
C16 C15 C20 117.59(11) . . ?
C20 C15 C14 119.46(10) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 C15 122.13(11) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.39(12) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.24(12) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.20(11) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 N2 119.14(10) . . ?
C19 C20 N2 120.43(10) . . ?
C19 C20 C15 120.43(11) . . ?
C14 C21 H21A 109.5 . . ?
C14 C21 H21B 109.5 . . ?
C14 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 H22A 109.5 . . ?
C14 C22 H22B 109.5 . . ?
C14 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N3 120.61(10) . . ?
C24 C23 C28 120.48(11) . . ?
C28 C23 N3 118.90(10) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.98(12) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.25(12) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.35(12) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.0 . . ?
C26 C27 C28 121.98(12) . . ?
C28 C27 H27 119.0 . . ?
C23 C28 C29 118.50(11) . . ?
C27 C28 C23 117.90(11) . . ?
C27 C28 C29 123.53(11) . . ?
C28 C29 C36 108.29(10) . . ?
C28 C29 C37 112.08(11) . . ?
C30 C29 C28 108.36(10) . . ?
C30 C29 C36 107.54(10) . . ?
C30 C29 C37 112.34(11) . . ?
C37 C29 C36 108.06(11) . . ?
C31 C30 C29 123.35(11) . . ?
C31 C30 C35 117.59(11) . . ?
C35 C30 C29 118.79(10) . . ?
C30 C31 H31 118.9 . . ?
C32 C31 C30 122.29(12) . . ?
C32 C31 H31 118.9 . . ?
C31 C32 H32 120.4 . . ?
C33 C32 C31 119.14(12) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.17(12) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.43(11) . . ?
C35 C34 H34 119.8 . . ?
C30 C35 N3 118.22(11) . . ?
C34 C35 N3 121.57(10) . . ?
C34 C35 C30 120.20(11) . . ?
C29 C36 H36A 109.5 . . ?
C29 C36 H36B 109.5 . . ?
C29 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C29 C37 H37A 109.5 . . ?
C29 C37 H37B 109.5 . . ?
C29 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N1S C1S C2S 178.5(2) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?

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
C1 C2 N2 C8 111.57(12) . . . . ?
C1 C2 N2 C20 -85.79(13) . . . . ?
C1 C6 N3 C23 -85.09(13) . . . . ?
C1 C6 N3 C35 116.08(12) . . . . ?
C3 C2 N2 C8 -71.42(15) . . . . ?
C3 C2 N2 C20 91.22(14) . . . . ?
C5 C6 N3 C23 92.77(14) . . . . ?
C5 C6 N3 C35 -66.07(15) . . . . ?
C8 C13 C14 C15 -32.42(14) . . . . ?
C8 C13 C14 C21 -156.80(11) . . . . ?
C8 C13 C14 C22 84.38(13) . . . . ?
C9 C8 N2 C2 5.14(17) . . . . ?
C9 C8 N2 C20 -157.12(12) . . . . ?
C9 C8 C13 C12 0.51(17) . . . . ?
C9 C8 C13 C14 -173.07(11) . . . . ?
C12 C13 C8 N2 179.40(10) . . . . ?
C12 C13 C14 C15 154.28(11) . . . . ?
C12 C13 C14 C21 29.90(16) . . . . ?
C12 C13 C14 C22 -88.92(13) . . . . ?
C13 C8 N2 C2 -173.73(10) . . . . ?
C13 C8 N2 C20 24.00(16) . . . . ?
C13 C14 C15 C16 -153.94(10) . . . . ?
C13 C14 C15 C20 33.16(14) . . . . ?
C14 C13 C8 N2 5.81(16) . . . . ?
C14 C15 C20 N2 -7.44(16) . . . . ?
C14 C15 C20 C19 172.08(10) . . . . ?
C15 C20 N2 C2 174.11(10) . . . . ?
C15 C20 N2 C8 -23.22(16) . . . . ?
C16 C15 C14 C21 -29.51(15) . . . . ?
C16 C15 C14 C22 89.57(13) . . . . ?
C16 C15 C20 N2 179.31(10) . . . . ?
C16 C15 C20 C19 -1.17(16) . . . . ?
C19 C20 N2 C2 -5.41(16) . . . . ?
C19 C20 N2 C8 157.26(11) . . . . ?
C20 C15 C14 C21 157.59(10) . . . . ?
C20 C15 C14 C22 -83.33(12) . . . . ?
C23 C28 C29 C30 37.87(14) . . . . ?
C23 C28 C29 C36 -78.50(13) . . . . ?
C23 C28 C29 C37 162.40(11) . . . . ?
C24 C23 N3 C6 -7.99(16) . . . . ?
C24 C23 N3 C35 151.13(11) . . . . ?
C24 C23 C28 C27 -2.36(17) . . . . ?
C24 C23 C28 C29 174.65(11) . . . . ?
C27 C28 C23 N3 176.31(10) . . . . ?
C27 C28 C29 C30 -145.30(11) . . . . ?
C27 C28 C29 C36 98.33(14) . . . . ?
C27 C28 C29 C37 -20.77(17) . . . . ?
C28 C23 N3 C6 173.34(10) . . . . ?
C28 C23 N3 C35 -27.54(15) . . . . ?
C28 C29 C30 C31 146.61(11) . . . . ?
C28 C29 C30 C35 -39.57(14) . . . . ?
C29 C28 C23 N3 -6.68(16) . . . . ?
C29 C30 C35 N3 9.82(16) . . . . ?
C29 C30 C35 C34 -169.25(11) . . . . ?
C30 C35 N3 C6 -175.56(10) . . . . ?
C30 C35 N3 C23 25.84(15) . . . . ?
C31 C30 C29 C36 -96.53(14) . . . . ?
C31 C30 C29 C37 22.24(17) . . . . ?
C31 C30 C35 N3 -176.00(10) . . . . ?
C31 C30 C35 C34 4.92(17) . . . . ?
C34 C35 N3 C6 3.50(16) . . . . ?
C34 C35 N3 C23 -155.09(11) . . . . ?
C35 C30 C29 C36 77.29(13) . . . . ?
C35 C30 C29 C37 -163.94(11) . . . . ?


_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_26ACA2_19srv200
_database_code_depnum_ccdc_archive 'CCDC 2088960'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2021-06-09 deposited with the CCDC.	2021-11-18 downloaded from the CCDC.
;
_audit_creation_date             2019-06-10
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
d.s.yufit@durham.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H31 N3, C2 H3 N'
_chemical_formula_sum            'C39 H34 N4'
_chemical_formula_weight         558.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.7358(4)
_cell_length_b                   16.6382(8)
_cell_length_c                   47.574(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6123.2(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9682
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      23.79
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
; 
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1483 before and 0.0663 after correction. 
The Ratio of minimum to maximum transmission is 0.7443. 
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0995
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            68047
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.448
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4614
_reflns_number_total             6666
_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_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT v8.38A (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         6666
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0622
_refine_ls_restrained_S_all      1.099
_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)+(0.0300P)²+4.5900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1241
_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.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12), C16(H16),
 C17(H17), C18(H18), C19(H19), C24(H24), C25(H25), C26(H26), C27(H27), C31(H31),
  C32(H32), C33(H33), C34(H34)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C2S(H2SA,H2SB,H2SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
N1 N 0.1723(3) 0.23849(11) 0.11619(4) 0.0310(5) Uani 1 1 d . . . . .
N2 N 0.4106(2) 0.11603(10) 0.16255(3) 0.0212(4) Uani 1 1 d . . . . .
N3 N 0.5392(2) 0.24447(9) 0.07332(3) 0.0181(4) Uani 1 1 d . . . . .
C1 C 0.4850(3) 0.18478(11) 0.11880(4) 0.0177(4) Uani 1 1 d . . . . .
C2 C 0.5346(3) 0.13639(12) 0.14144(4) 0.0189(4) Uani 1 1 d . . . . .
C3 C 0.7019(3) 0.10825(12) 0.14289(4) 0.0227(5) Uani 1 1 d . . . . .
H3 H 0.735755 0.074526 0.158037 0.027 Uiso 1 1 calc R . . . .
C4 C 0.8208(3) 0.12887(12) 0.12241(4) 0.0245(5) Uani 1 1 d . . . . .
H4 H 0.936909 0.110800 0.123912 0.029 Uiso 1 1 calc R . . . .
C5 C 0.7713(3) 0.17588(12) 0.09963(4) 0.0203(5) Uani 1 1 d . . . . .
H5 H 0.853248 0.189480 0.085546 0.024 Uiso 1 1 calc R . . . .
C6 C 0.6027(3) 0.20284(11) 0.09749(4) 0.0170(4) Uani 1 1 d . . . . .
C7 C 0.3111(3) 0.21448(12) 0.11724(4) 0.0214(5) Uani 1 1 d . . . . .
C8 C 0.2878(3) 0.05593(11) 0.15651(4) 0.0197(4) Uani 1 1 d . . . . .
C9 C 0.2941(3) 0.01481(12) 0.13088(4) 0.0236(5) Uani 1 1 d . . . . .
H9 H 0.381715 0.027702 0.117625 0.028 Uiso 1 1 calc R . . . .
C10 C 0.1748(3) -0.04429(12) 0.12457(4) 0.0272(5) Uani 1 1 d . . . . .
H10 H 0.179007 -0.071141 0.106958 0.033 Uiso 1 1 calc R . . . .
C11 C 0.0493(3) -0.06407(13) 0.14402(4) 0.0266(5) Uani 1 1 d . . . . .
H11 H -0.032506 -0.105071 0.139999 0.032 Uiso 1 1 calc R . . . .
C12 C 0.0439(3) -0.02372(12) 0.16936(4) 0.0236(5) Uani 1 1 d . . . . .
H12 H -0.042720 -0.037859 0.182626 0.028 Uiso 1 1 calc R . . . .
C13 C 0.1603(3) 0.03679(12) 0.17620(4) 0.0195(4) Uani 1 1 d . . . . .
C14 C 0.1478(3) 0.07794(13) 0.20478(4) 0.0249(5) Uani 1 1 d . . . . .
C15 C 0.2690(3) 0.15013(12) 0.20654(4) 0.0202(5) Uani 1 1 d . . . . .
C16 C 0.2576(3) 0.20244(13) 0.22947(4) 0.0267(5) Uani 1 1 d . . . . .
H16 H 0.173206 0.192280 0.243534 0.032 Uiso 1 1 calc R . . . .
C17 C 0.3643(3) 0.26819(13) 0.23238(5) 0.0312(6) Uani 1 1 d . . . . .
H17 H 0.352588 0.302959 0.248109 0.037 Uiso 1 1 calc R . . . .
C18 C 0.4891(3) 0.28306(13) 0.21212(4) 0.0283(5) Uani 1 1 d . . . . .
H18 H 0.564142 0.327945 0.213999 0.034 Uiso 1 1 calc R . . . .
C19 C 0.5043(3) 0.23265(12) 0.18923(4) 0.0243(5) Uani 1 1 d . . . . .
H19 H 0.589785 0.243167 0.175375 0.029 Uiso 1 1 calc R . . . .
C20 C 0.3951(3) 0.16624(12) 0.18620(4) 0.0202(4) Uani 1 1 d . . . . .
C21 C 0.1950(4) 0.01769(15) 0.22780(5) 0.0499(8) Uani 1 1 d . . . . .
H21A H 0.314656 -0.000105 0.225208 0.075 Uiso 1 1 calc GR . . . .
H21B H 0.117405 -0.028779 0.226707 0.075 Uiso 1 1 calc GR . . . .
H21C H 0.183000 0.043343 0.246241 0.075 Uiso 1 1 calc GR . . . .
C22 C -0.0399(3) 0.10737(17) 0.20916(5) 0.0455(7) Uani 1 1 d . . . . .
H22A H -0.050025 0.132915 0.227645 0.068 Uiso 1 1 calc GR . . . .
H22B H -0.119071 0.061492 0.208111 0.068 Uiso 1 1 calc GR . . . .
H22C H -0.069520 0.146364 0.194488 0.068 Uiso 1 1 calc GR . . . .
C23 C 0.4643(3) 0.19858(11) 0.05158(4) 0.0162(4) Uani 1 1 d . . . . .
C24 C 0.4788(3) 0.11521(12) 0.05160(4) 0.0197(4) Uani 1 1 d . . . . .
H24 H 0.533983 0.088840 0.066871 0.024 Uiso 1 1 calc R . . . .
C25 C 0.4135(3) 0.07072(12) 0.02961(4) 0.0236(5) Uani 1 1 d . . . . .
H25 H 0.424676 0.013857 0.029722 0.028 Uiso 1 1 calc R . . . .
C26 C 0.3321(3) 0.10826(13) 0.00748(5) 0.0264(5) Uani 1 1 d . . . . .
H26 H 0.289604 0.077784 -0.007922 0.032 Uiso 1 1 calc R . . . .
C27 C 0.3130(3) 0.19110(12) 0.00795(4) 0.0238(5) Uani 1 1 d . . . . .
H27 H 0.254555 0.216656 -0.007167 0.029 Uiso 1 1 calc R . . . .
C28 C 0.3764(3) 0.23794(12) 0.02981(4) 0.0177(4) Uani 1 1 d . . . . .
C29 C 0.3381(3) 0.32772(12) 0.03221(4) 0.0184(4) Uani 1 1 d . . . . .
C30 C 0.4830(3) 0.36889(11) 0.04844(4) 0.0173(4) Uani 1 1 d . . . . .
C31 C 0.5195(3) 0.45011(12) 0.04535(4) 0.0227(5) Uani 1 1 d . . . . .
H31 H 0.457978 0.480013 0.031593 0.027 Uiso 1 1 calc R . . . .
C32 C 0.6412(3) 0.48892(13) 0.06142(4) 0.0271(5) Uani 1 1 d . . . . .
H32 H 0.662383 0.544655 0.058795 0.033 Uiso 1 1 calc R . . . .
C33 C 0.7326(3) 0.44615(12) 0.08148(4) 0.0257(5) Uani 1 1 d . . . . .
H33 H 0.817131 0.472491 0.092662 0.031 Uiso 1 1 calc R . . . .
C34 C 0.7009(3) 0.36526(12) 0.08522(4) 0.0211(5) Uani 1 1 d . . . . .
H34 H 0.764758 0.335839 0.098827 0.025 Uiso 1 1 calc R . . . .
C35 C 0.5757(3) 0.32657(11) 0.06913(4) 0.0161(4) Uani 1 1 d . . . . .
C36 C 0.1694(3) 0.33687(13) 0.04921(5) 0.0250(5) Uani 1 1 d . . . . .
H36A H 0.074318 0.310924 0.039071 0.038 Uiso 1 1 calc GR . . . .
H36B H 0.143388 0.394067 0.051716 0.038 Uiso 1 1 calc GR . . . .
H36C H 0.183397 0.311430 0.067653 0.038 Uiso 1 1 calc GR . . . .
C37 C 0.3135(3) 0.36571(13) 0.00308(4) 0.0254(5) Uani 1 1 d . . . . .
H37A H 0.419613 0.359242 -0.007929 0.038 Uiso 1 1 calc GR . . . .
H37B H 0.287542 0.423049 0.005201 0.038 Uiso 1 1 calc GR . . . .
H37C H 0.217485 0.339101 -0.006624 0.038 Uiso 1 1 calc GR . . . .
N1S N 0.8462(3) 0.42838(19) 0.20028(6) 0.0797(9) Uani 1 1 d . . . . .
C1S C 0.9427(3) 0.38811(17) 0.18893(6) 0.0422(6) Uani 1 1 d . . . . .
C2S C 1.0662(4) 0.33746(16) 0.17505(6) 0.0493(7) Uani 1 1 d . . . . .
H2SA H 1.009717 0.309130 0.159497 0.074 Uiso 1 1 calc GR . . . .
H2SB H 1.112199 0.298225 0.188468 0.074 Uiso 1 1 calc GR . . . .
H2SC H 1.160952 0.370421 0.167703 0.074 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C7 1.147(3) . ?
N2 C2 1.429(3) . ?
N2 C8 1.409(3) . ?
N2 C20 1.406(2) . ?
N3 C6 1.429(2) . ?
N3 C23 1.410(2) . ?
N3 C35 1.409(2) . ?
C1 C2 1.398(3) . ?
C1 C6 1.396(3) . ?
C1 C7 1.435(3) . ?
C2 C3 1.378(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(3) . ?
C8 C9 1.399(3) . ?
C8 C13 1.397(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(3) . ?
C13 C14 1.525(3) . ?
C14 C15 1.526(3) . ?
C14 C21 1.529(3) . ?
C14 C22 1.547(3) . ?
C15 C16 1.398(3) . ?
C15 C20 1.400(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.398(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.392(3) . ?
C23 C28 1.401(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.377(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.377(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(3) . ?
C28 C29 1.527(3) . ?
C29 C30 1.524(3) . ?
C29 C36 1.543(3) . ?
C29 C37 1.535(3) . ?
C30 C31 1.388(3) . ?
C30 C35 1.407(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.374(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.392(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
N1S C1S 1.139(3) . ?
C1S C2S 1.435(4) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 N2 C2 118.51(16) . . ?
C20 N2 C2 118.61(16) . . ?
C20 N2 C8 121.80(17) . . ?
C23 N3 C6 117.96(15) . . ?
C35 N3 C6 120.99(16) . . ?
C35 N3 C23 120.22(15) . . ?
C2 C1 C7 119.69(18) . . ?
C6 C1 C2 120.30(18) . . ?
C6 C1 C7 120.00(18) . . ?
C1 C2 N2 119.56(18) . . ?
C3 C2 N2 120.96(18) . . ?
C3 C2 C1 119.48(18) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.32(19) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.00(19) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 N3 117.69(17) . . ?
C5 C6 N3 122.73(18) . . ?
C5 C6 C1 119.45(18) . . ?
N1 C7 C1 179.5(3) . . ?
C9 C8 N2 120.07(18) . . ?
C13 C8 N2 120.08(17) . . ?
C13 C8 C9 119.84(19) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.9(2) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.6(2) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.4(2) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 118.8 . . ?
C11 C12 C13 122.5(2) . . ?
C13 C12 H12 118.8 . . ?
C8 C13 C14 122.67(18) . . ?
C12 C13 C8 117.77(18) . . ?
C12 C13 C14 119.54(18) . . ?
C13 C14 C15 111.31(17) . . ?
C13 C14 C21 109.22(18) . . ?
C13 C14 C22 108.75(18) . . ?
C15 C14 C21 109.29(18) . . ?
C15 C14 C22 108.67(18) . . ?
C21 C14 C22 109.6(2) . . ?
C16 C15 C14 119.60(19) . . ?
C16 C15 C20 117.65(19) . . ?
C20 C15 C14 122.74(18) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 C15 122.3(2) . . ?
C17 C16 H16 118.8 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.3(2) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0(2) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.7(2) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 N2 119.92(18) . . ?
C19 C20 N2 120.01(18) . . ?
C19 C20 C15 120.07(19) . . ?
C14 C21 H21A 109.5 . . ?
C14 C21 H21B 109.5 . . ?
C14 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 H22A 109.5 . . ?
C14 C22 H22B 109.5 . . ?
C14 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N3 120.38(18) . . ?
C24 C23 C28 120.36(18) . . ?
C28 C23 N3 119.25(17) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.36(19) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.30(19) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.2(2) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 H27 118.9 . . ?
C26 C27 C28 122.2(2) . . ?
C28 C27 H27 118.9 . . ?
C23 C28 C29 119.72(17) . . ?
C27 C28 C23 117.55(18) . . ?
C27 C28 C29 122.45(18) . . ?
C28 C29 C36 107.45(16) . . ?
C28 C29 C37 111.05(16) . . ?
C30 C29 C28 109.57(16) . . ?
C30 C29 C36 108.20(16) . . ?
C30 C29 C37 111.31(16) . . ?
C37 C29 C36 109.13(17) . . ?
C31 C30 C29 122.26(18) . . ?
C31 C30 C35 117.22(18) . . ?
C35 C30 C29 120.30(17) . . ?
C30 C31 H31 118.7 . . ?
C32 C31 C30 122.6(2) . . ?
C32 C31 H31 118.7 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.5(2) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(2) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.25(19) . . ?
C35 C34 H34 119.9 . . ?
C30 C35 N3 118.82(17) . . ?
C34 C35 N3 120.64(17) . . ?
C34 C35 C30 120.53(18) . . ?
C29 C36 H36A 109.5 . . ?
C29 C36 H36B 109.5 . . ?
C29 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C29 C37 H37A 109.5 . . ?
C29 C37 H37B 109.5 . . ?
C29 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N1S C1S C2S 179.0(3) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?

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
C1 C2 N2 C8 77.2(2) . . . . ?
C1 C2 N2 C20 -91.1(2) . . . . ?
C1 C6 N3 C23 -84.9(2) . . . . ?
C1 C6 N3 C35 105.5(2) . . . . ?
C3 C2 N2 C8 -102.0(2) . . . . ?
C3 C2 N2 C20 89.7(2) . . . . ?
C5 C6 N3 C23 91.0(2) . . . . ?
C5 C6 N3 C35 -78.6(2) . . . . ?
C8 C13 C14 C15 9.9(3) . . . . ?
C8 C13 C14 C21 -110.9(2) . . . . ?
C8 C13 C14 C22 129.6(2) . . . . ?
C9 C8 N2 C2 3.2(3) . . . . ?
C9 C8 N2 C20 171.07(18) . . . . ?
C9 C8 C13 C12 0.4(3) . . . . ?
C9 C8 C13 C14 178.75(19) . . . . ?
C12 C13 C8 N2 -179.09(18) . . . . ?
C12 C13 C14 C15 -171.79(18) . . . . ?
C12 C13 C14 C21 67.4(3) . . . . ?
C12 C13 C14 C22 -52.1(3) . . . . ?
C13 C8 N2 C2 -177.36(18) . . . . ?
C13 C8 N2 C20 -9.5(3) . . . . ?
C13 C14 C15 C16 170.63(18) . . . . ?
C13 C14 C15 C20 -10.4(3) . . . . ?
C14 C13 C8 N2 -0.7(3) . . . . ?
C14 C15 C20 N2 1.7(3) . . . . ?
C14 C15 C20 C19 -178.92(19) . . . . ?
C15 C20 N2 C2 176.83(18) . . . . ?
C15 C20 N2 C8 8.9(3) . . . . ?
C16 C15 C14 C21 -68.6(3) . . . . ?
C16 C15 C14 C22 50.9(3) . . . . ?
C16 C15 C20 N2 -179.26(18) . . . . ?
C16 C15 C20 C19 0.1(3) . . . . ?
C19 C20 N2 C2 -2.5(3) . . . . ?
C19 C20 N2 C8 -170.40(18) . . . . ?
C20 C15 C14 C21 110.3(2) . . . . ?
C20 C15 C14 C22 -130.1(2) . . . . ?
C23 C28 C29 C30 32.9(2) . . . . ?
C23 C28 C29 C36 -84.5(2) . . . . ?
C23 C28 C29 C37 156.24(18) . . . . ?
C24 C23 N3 C6 -10.7(3) . . . . ?
C24 C23 N3 C35 158.95(18) . . . . ?
C24 C23 C28 C27 -3.0(3) . . . . ?
C24 C23 C28 C29 170.91(18) . . . . ?
C27 C28 C23 N3 176.37(18) . . . . ?
C27 C28 C29 C30 -153.49(19) . . . . ?
C27 C28 C29 C36 89.2(2) . . . . ?
C27 C28 C29 C37 -30.1(3) . . . . ?
C28 C23 N3 C6 169.84(18) . . . . ?
C28 C23 N3 C35 -20.5(3) . . . . ?
C28 C29 C30 C31 155.65(18) . . . . ?
C28 C29 C30 C35 -29.9(2) . . . . ?
C29 C28 C23 N3 -9.7(3) . . . . ?
C29 C30 C35 N3 3.8(3) . . . . ?
C29 C30 C35 C34 -175.99(17) . . . . ?
C30 C35 N3 C6 -167.17(18) . . . . ?
C30 C35 N3 C23 23.4(3) . . . . ?
C31 C30 C29 C36 -87.5(2) . . . . ?
C31 C30 C29 C37 32.4(3) . . . . ?
C31 C30 C35 N3 178.51(17) . . . . ?
C31 C30 C35 C34 -1.3(3) . . . . ?
C34 C35 N3 C6 12.6(3) . . . . ?
C34 C35 N3 C23 -156.75(18) . . . . ?
C35 C30 C29 C36 86.9(2) . . . . ?
C35 C30 C29 C37 -153.15(18) . . . . ?


_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_ACA_19srv197
_database_code_depnum_ccdc_archive 'CCDC 2088959'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2021-06-09 deposited with the CCDC.	2021-11-18 downloaded from the CCDC.
;
_audit_creation_date             2019-06-13
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
d.s.yufit@durham.ac.uk
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H31 N3'
_chemical_formula_sum            'C37 H31 N3'
_chemical_formula_weight         517.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.5538(9)
_cell_length_b                   15.0403(10)
_cell_length_c                   16.1212(11)
_cell_angle_alpha                68.888(2)
_cell_angle_beta                 79.242(3)
_cell_angle_gamma                63.233(2)
_cell_volume                     2736.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8165
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      31.55
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1071 before and 0.0480 after correction. The Ratio of minimum to maximum transmission is 0.9440. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49804
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         2.130
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON 100 CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7320
_reflns_number_total             11872
_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_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT v8.38A (Bruker AXS, 2016)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XM (Sheldrick, 2008)'
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.053
_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     729
_refine_ls_number_reflns         11872
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      1.030
_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)+(0.0750P)²+0.9200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1726
_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.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C16(H16),
 C17(H17), C18(H18), C19(H19), C24(H24), C25(H25), C26(H26), C27(H27), C31(H31),
  C32(H32), C33(H33), C34(H34), C3A(H3A), C4A(H4A), C6A(H6A), C9A(H9A),
 C10A(H10A), C11A(H11A), C12A(H12A), C16A(H16A), C17A(H17A), C18A(H18A),
 C19A(H19A), C24A(H24A), C25A(H25A), C26A(H26A), C27A(H27A), C31A(H31A),
 C32A(H32A), C33A(H33A), C34A(H34A)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C21A(H21D,H21E,H21F), C22A(H22D,H22E,H22F), C36A(H36D,H36E,H36F),
 C37A(H37D,H37E,H37F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.28598(19) 0.3325(2) 0.05351(15) 0.0509(6) Uani 1 1 d . . . . .
N2 N 0.56900(15) 0.21478(13) 0.07604(11) 0.0231(4) Uani 1 1 d . . . . .
N3 N 0.41451(17) 0.27941(14) 0.40880(11) 0.0283(4) Uani 1 1 d . . . . .
C1 C 0.41769(18) 0.27921(17) 0.17774(14) 0.0234(5) Uani 1 1 d . . . . .
C2 C 0.53145(18) 0.22842(16) 0.16137(13) 0.0227(5) Uani 1 1 d . . . . .
C3 C 0.60404(19) 0.19379(17) 0.22732(14) 0.0252(5) Uani 1 1 d . . . . .
H3 H 0.681184 0.158034 0.217125 0.030 Uiso 1 1 calc R . . . .
C4 C 0.56473(19) 0.21103(17) 0.30869(14) 0.0256(5) Uani 1 1 d . . . . .
H4 H 0.615169 0.187108 0.353853 0.031 Uiso 1 1 calc R . . . .
C5 C 0.45213(19) 0.26301(17) 0.32433(14) 0.0253(5) Uani 1 1 d . . . . .
C6 C 0.3777(2) 0.29668(17) 0.25932(14) 0.0274(5) Uani 1 1 d . . . . .
H6 H 0.300526 0.331170 0.270201 0.033 Uiso 1 1 calc R . . . .
C7 C 0.3448(2) 0.30915(19) 0.10899(16) 0.0352(6) Uani 1 1 d . . . . .
C8 C 0.61866(18) 0.27957(16) 0.01708(14) 0.0224(5) Uani 1 1 d . . . . .
C9 C 0.6283(2) 0.35606(17) 0.04035(15) 0.0296(5) Uani 1 1 d . . . . .
H9 H 0.599242 0.366356 0.096182 0.035 Uiso 1 1 calc R . . . .
C10 C 0.6798(2) 0.41684(19) -0.01699(16) 0.0352(6) Uani 1 1 d . . . . .
H10 H 0.685259 0.469264 -0.000833 0.042 Uiso 1 1 calc R . . . .
C11 C 0.7234(2) 0.4016(2) -0.09786(16) 0.0384(6) Uani 1 1 d . . . . .
H11 H 0.761068 0.441709 -0.136743 0.046 Uiso 1 1 calc R . . . .
C12 C 0.7117(2) 0.32770(18) -0.12143(15) 0.0313(6) Uani 1 1 d . . . . .
H12 H 0.741730 0.317914 -0.177264 0.038 Uiso 1 1 calc R . . . .
C13 C 0.65752(18) 0.26658(16) -0.06691(14) 0.0229(5) Uani 1 1 d . . . . .
C14 C 0.62955(18) 0.19587(16) -0.09708(13) 0.0227(5) Uani 1 1 d . . . . .
C15 C 0.62804(18) 0.10329(16) -0.01732(14) 0.0228(5) Uani 1 1 d . . . . .
C16 C 0.65247(19) 0.00583(17) -0.02452(15) 0.0281(5) Uani 1 1 d . . . . .
H16 H 0.678132 -0.005774 -0.080328 0.034 Uiso 1 1 calc R . . . .
C17 C 0.6407(2) -0.07417(18) 0.04640(16) 0.0324(6) Uani 1 1 d . . . . .
H17 H 0.659040 -0.140078 0.039615 0.039 Uiso 1 1 calc R . . . .
C18 C 0.6023(2) -0.05781(18) 0.12697(16) 0.0331(6) Uani 1 1 d . . . . .
H18 H 0.591912 -0.111992 0.175748 0.040 Uiso 1 1 calc R . . . .
C19 C 0.57849(19) 0.03722(17) 0.13764(14) 0.0276(5) Uani 1 1 d . . . . .
H19 H 0.553263 0.047430 0.193973 0.033 Uiso 1 1 calc R . . . .
C20 C 0.59138(17) 0.11790(16) 0.06611(14) 0.0219(5) Uani 1 1 d . . . . .
C21 C 0.51111(19) 0.25893(18) -0.13211(15) 0.0293(5) Uani 1 1 d . . . . .
H21A H 0.459782 0.282424 -0.084996 0.044 Uiso 1 1 calc GR . . . .
H21B H 0.490135 0.214385 -0.150326 0.044 Uiso 1 1 calc GR . . . .
H21C H 0.508121 0.320080 -0.183287 0.044 Uiso 1 1 calc GR . . . .
C22 C 0.7088(2) 0.15970(19) -0.17153(15) 0.0355(6) Uani 1 1 d . . . . .
H22A H 0.705681 0.221111 -0.222469 0.053 Uiso 1 1 calc GR . . . .
H22B H 0.687138 0.115727 -0.189886 0.053 Uiso 1 1 calc GR . . . .
H22C H 0.784376 0.119160 -0.149782 0.053 Uiso 1 1 calc GR . . . .
C23 C 0.40109(17) 0.37330(17) 0.41939(14) 0.0226(5) Uani 1 1 d . . . . .
C24 C 0.40922(18) 0.45467(17) 0.34604(14) 0.0266(5) Uani 1 1 d . . . . .
H24 H 0.422342 0.447450 0.288333 0.032 Uiso 1 1 calc R . . . .
C25 C 0.39831(19) 0.54582(18) 0.35666(16) 0.0315(6) Uani 1 1 d . . . . .
H25 H 0.405035 0.600590 0.306409 0.038 Uiso 1 1 calc R . . . .
C26 C 0.3777(2) 0.55746(18) 0.43988(17) 0.0346(6) Uani 1 1 d . . . . .
H26 H 0.370354 0.619988 0.447424 0.042 Uiso 1 1 calc R . . . .
C27 C 0.36789(19) 0.47742(18) 0.51222(16) 0.0304(5) Uani 1 1 d . . . . .
H27 H 0.353194 0.486298 0.569370 0.036 Uiso 1 1 calc R . . . .
C28 C 0.37870(17) 0.38409(16) 0.50463(14) 0.0222(5) Uani 1 1 d . . . . .
C29 C 0.37660(19) 0.29347(17) 0.58667(14) 0.0265(5) Uani 1 1 d . . . . .
C30 C 0.35085(18) 0.21860(17) 0.56080(14) 0.0233(5) Uani 1 1 d . . . . .
C31 C 0.3099(2) 0.15020(19) 0.62223(15) 0.0342(6) Uani 1 1 d . . . . .
H31 H 0.288318 0.156980 0.679974 0.041 Uiso 1 1 calc R . . . .
C32 C 0.2992(2) 0.0727(2) 0.60309(16) 0.0393(6) Uani 1 1 d . . . . .
H32 H 0.270208 0.027606 0.646735 0.047 Uiso 1 1 calc R . . . .
C33 C 0.3311(2) 0.06159(19) 0.51987(16) 0.0358(6) Uani 1 1 d . . . . .
H33 H 0.326969 0.006684 0.506716 0.043 Uiso 1 1 calc R . . . .
C34 C 0.3690(2) 0.12942(18) 0.45573(15) 0.0303(5) Uani 1 1 d . . . . .
H34 H 0.389303 0.122155 0.398063 0.036 Uiso 1 1 calc R . . . .
C35 C 0.37770(18) 0.20913(16) 0.47491(14) 0.0228(5) Uani 1 1 d . . . . .
C36 C 0.2940(3) 0.3341(2) 0.65739(17) 0.0502(8) Uani 1 1 d . . . . .
H36A H 0.313582 0.380907 0.673643 0.075 Uiso 1 1 calc GR . . . .
H36B H 0.296131 0.274789 0.710163 0.075 Uiso 1 1 calc GR . . . .
H36C H 0.219454 0.372768 0.633710 0.075 Uiso 1 1 calc GR . . . .
C37 C 0.4938(2) 0.2322(2) 0.62426(17) 0.0424(7) Uani 1 1 d . . . . .
H37A H 0.547367 0.209230 0.577973 0.064 Uiso 1 1 calc GR . . . .
H37B H 0.496581 0.170743 0.675020 0.064 Uiso 1 1 calc GR . . . .
H37C H 0.512001 0.277621 0.643678 0.064 Uiso 1 1 calc GR . . . .
N1A N 1.18931(19) -0.09864(17) 0.56521(14) 0.0413(5) Uani 1 1 d . . . . .
N2A N 0.97682(15) 0.03886(14) 0.69350(11) 0.0258(4) Uani 1 1 d . . . . .
N3A N 0.95707(15) 0.35128(14) 0.36217(12) 0.0265(4) Uani 1 1 d . . . . .
C1A C 1.04110(18) 0.09330(16) 0.54014(14) 0.0244(5) Uani 1 1 d . . . . .
C2A C 0.97036(19) 0.11950(17) 0.61096(14) 0.0258(5) Uani 1 1 d . . . . .
C3A C 0.8967(2) 0.22314(18) 0.59866(15) 0.0361(6) Uani 1 1 d . . . . .
H3A H 0.847368 0.242119 0.645850 0.043 Uiso 1 1 calc R . . . .
C4A C 0.8946(2) 0.29934(18) 0.51796(15) 0.0355(6) Uani 1 1 d . . . . .
H4A H 0.845573 0.370651 0.510708 0.043 Uiso 1 1 calc R . . . .
C5A C 0.96404(19) 0.27200(17) 0.44746(14) 0.0273(5) Uani 1 1 d . . . . .
C6A C 1.03723(18) 0.16936(17) 0.45782(14) 0.0270(5) Uani 1 1 d . . . . .
H6A H 1.084477 0.150471 0.409684 0.032 Uiso 1 1 calc R . . . .
C7A C 1.1212(2) -0.01376(19) 0.55512(15) 0.0321(6) Uani 1 1 d . . . . .
C8A C 1.02738(18) 0.03402(17) 0.76576(14) 0.0263(5) Uani 1 1 d . . . . .
C9A C 1.0635(2) 0.11032(19) 0.75775(16) 0.0328(6) Uani 1 1 d . . . . .
H9A H 1.055691 0.165545 0.703271 0.039 Uiso 1 1 calc R . . . .
C10A C 1.1106(2) 0.1054(2) 0.82919(17) 0.0363(6) Uani 1 1 d . . . . .
H10A H 1.135216 0.157190 0.823915 0.044 Uiso 1 1 calc R . . . .
C11A C 1.1217(2) 0.0250(2) 0.90825(17) 0.0375(6) Uani 1 1 d . . . . .
H11A H 1.152964 0.022275 0.957653 0.045 Uiso 1 1 calc R . . . .
C12A C 1.08771(19) -0.05109(19) 0.91580(16) 0.0331(6) Uani 1 1 d . . . . .
H12A H 1.096156 -0.105978 0.970606 0.040 Uiso 1 1 calc R . . . .
C13A C 1.04100(18) -0.04956(17) 0.84463(14) 0.0261(5) Uani 1 1 d . . . . .
C14A C 1.01362(19) -0.13816(17) 0.84693(14) 0.0265(5) Uani 1 1 d . . . . .
C15A C 0.91175(19) -0.09070(16) 0.79168(14) 0.0250(5) Uani 1 1 d . . . . .
C16A C 0.8329(2) -0.13062(18) 0.81175(16) 0.0329(6) Uani 1 1 d . . . . .
H16A H 0.837899 -0.186042 0.865591 0.039 Uiso 1 1 calc R . . . .
C17A C 0.7467(2) -0.0922(2) 0.75565(18) 0.0389(6) Uani 1 1 d . . . . .
H17A H 0.694039 -0.121336 0.770760 0.047 Uiso 1 1 calc R . . . .
C18A C 0.7384(2) -0.01134(19) 0.67794(17) 0.0364(6) Uani 1 1 d . . . . .
H18A H 0.680320 0.014540 0.638771 0.044 Uiso 1 1 calc R . . . .
C19A C 0.81366(19) 0.03244(18) 0.65637(15) 0.0286(5) Uani 1 1 d . . . . .
H19A H 0.806592 0.088882 0.602940 0.034 Uiso 1 1 calc R . . . .
C20A C 0.89994(19) -0.00592(16) 0.71274(14) 0.0248(5) Uani 1 1 d . . . . .
C21A C 1.1109(2) -0.21060(18) 0.80176(16) 0.0333(6) Uani 1 1 d . . . . .
H21D H 1.124357 -0.169346 0.741621 0.050 Uiso 1 1 calc GR . . . .
H21E H 1.092939 -0.265383 0.798343 0.050 Uiso 1 1 calc GR . . . .
H21F H 1.177419 -0.243122 0.836594 0.050 Uiso 1 1 calc GR . . . .
C22A C 0.9979(2) -0.20438(18) 0.94170(15) 0.0370(6) Uani 1 1 d . . . . .
H22D H 1.065118 -0.233862 0.974859 0.055 Uiso 1 1 calc GR . . . .
H22E H 0.983038 -0.261499 0.939442 0.055 Uiso 1 1 calc GR . . . .
H22F H 0.935358 -0.160166 0.971433 0.055 Uiso 1 1 calc GR . . . .
C23A C 1.00893(18) 0.41799(17) 0.35158(15) 0.0272(5) Uani 1 1 d . . . . .
C24A C 1.0710(2) 0.4030(2) 0.41987(17) 0.0393(6) Uani 1 1 d . . . . .
H24A H 1.081027 0.345719 0.473061 0.047 Uiso 1 1 calc R . . . .
C25A C 1.1174(2) 0.4713(2) 0.41007(19) 0.0477(7) Uani 1 1 d . . . . .
H25A H 1.159154 0.461040 0.456605 0.057 Uiso 1 1 calc R . . . .
C26A C 1.1034(2) 0.5544(2) 0.33287(19) 0.0485(7) Uani 1 1 d . . . . .
H26A H 1.134790 0.601761 0.326424 0.058 Uiso 1 1 calc R . . . .
C27A C 1.0436(2) 0.5687(2) 0.26482(17) 0.0367(6) Uani 1 1 d . . . . .
H27A H 1.034147 0.626452 0.212073 0.044 Uiso 1 1 calc R . . . .
C28A C 0.99684(18) 0.50073(17) 0.27155(14) 0.0253(5) Uani 1 1 d . . . . .
C29A C 0.94133(19) 0.50749(17) 0.19427(14) 0.0282(5) Uani 1 1 d . . . . .
C30A C 0.84924(18) 0.47150(16) 0.23021(14) 0.0232(5) Uani 1 1 d . . . . .
C31A C 0.7555(2) 0.50847(18) 0.18280(16) 0.0313(6) Uani 1 1 d . . . . .
H31A H 0.745367 0.562818 0.127446 0.038 Uiso 1 1 calc R . . . .
C32A C 0.6764(2) 0.46900(19) 0.21326(18) 0.0374(6) Uani 1 1 d . . . . .
H32A H 0.612814 0.496051 0.179544 0.045 Uiso 1 1 calc R . . . .
C33A C 0.6910(2) 0.39029(19) 0.29282(18) 0.0348(6) Uani 1 1 d . . . . .
H33A H 0.637366 0.362279 0.314056 0.042 Uiso 1 1 calc R . . . .
C34A C 0.78230(19) 0.35124(18) 0.34241(15) 0.0284(5) Uani 1 1 d . . . . .
H34A H 0.791251 0.296660 0.397495 0.034 Uiso 1 1 calc R . . . .
C35A C 0.86170(18) 0.39152(16) 0.31206(14) 0.0238(5) Uani 1 1 d . . . . .
C36A C 1.0294(2) 0.4299(2) 0.14728(18) 0.0466(7) Uani 1 1 d . . . . .
H36D H 1.088818 0.452805 0.121763 0.070 Uiso 1 1 calc GR . . . .
H36E H 0.994986 0.428376 0.099777 0.070 Uiso 1 1 calc GR . . . .
H36F H 1.060043 0.359543 0.190605 0.070 Uiso 1 1 calc GR . . . .
C37A C 0.8993(2) 0.6178(2) 0.12641(17) 0.0452(7) Uani 1 1 d . . . . .
H37D H 0.843779 0.667875 0.155177 0.068 Uiso 1 1 calc GR . . . .
H37E H 0.866060 0.618355 0.077101 0.068 Uiso 1 1 calc GR . . . .
H37F H 0.961271 0.637578 0.103551 0.068 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C7 1.161(3) . ?
N2 C2 1.429(2) . ?
N2 C8 1.411(3) . ?
N2 C20 1.412(3) . ?
N3 C5 1.430(3) . ?
N3 C23 1.410(3) . ?
N3 C35 1.403(3) . ?
C1 C2 1.401(3) . ?
C1 C6 1.395(3) . ?
C1 C7 1.434(3) . ?
C2 C3 1.378(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(3) . ?
C5 C6 1.387(3) . ?
C6 H6 0.9500 . ?
C8 C9 1.395(3) . ?
C8 C13 1.407(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.376(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(3) . ?
C13 C14 1.522(3) . ?
C14 C15 1.523(3) . ?
C14 C21 1.542(3) . ?
C14 C22 1.534(3) . ?
C15 C16 1.394(3) . ?
C15 C20 1.403(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.376(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.372(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.392(3) . ?
C23 C28 1.403(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.392(3) . ?
C28 C29 1.526(3) . ?
C29 C30 1.520(3) . ?
C29 C36 1.528(3) . ?
C29 C37 1.542(3) . ?
C30 C31 1.386(3) . ?
C30 C35 1.406(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.376(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.373(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.398(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
N1A C7A 1.163(3) . ?
N2A C2A 1.426(3) . ?
N2A C8A 1.423(3) . ?
N2A C20A 1.413(3) . ?
N3A C5A 1.445(3) . ?
N3A C23A 1.413(3) . ?
N3A C35A 1.422(3) . ?
C1A C2A 1.397(3) . ?
C1A C6A 1.397(3) . ?
C1A C7A 1.440(3) . ?
C2A C3A 1.384(3) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.385(3) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.391(3) . ?
C5A C6A 1.375(3) . ?
C6A H6A 0.9500 . ?
C8A C9A 1.396(3) . ?
C8A C13A 1.399(3) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.382(3) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.381(4) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.375(3) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.399(3) . ?
C13A C14A 1.523(3) . ?
C14A C15A 1.524(3) . ?
C14A C21A 1.541(3) . ?
C14A C22A 1.531(3) . ?
C15A C16A 1.385(3) . ?
C15A C20A 1.412(3) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.387(3) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.376(4) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.379(3) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.392(3) . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A C24A 1.402(3) . ?
C23A C28A 1.407(3) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.380(4) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.379(4) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.383(4) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.391(3) . ?
C28A C29A 1.523(3) . ?
C29A C30A 1.516(3) . ?
C29A C36A 1.551(3) . ?
C29A C37A 1.532(3) . ?
C30A C31A 1.389(3) . ?
C30A C35A 1.405(3) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.382(3) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.370(4) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.375(3) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.394(3) . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 N2 C2 117.66(16) . . ?
C8 N2 C20 120.25(16) . . ?
C20 N2 C2 118.17(16) . . ?
C23 N3 C5 118.90(17) . . ?
C35 N3 C5 119.27(17) . . ?
C35 N3 C23 121.25(17) . . ?
C2 C1 C7 117.58(19) . . ?
C6 C1 C2 120.6(2) . . ?
C6 C1 C7 121.8(2) . . ?
C1 C2 N2 118.79(19) . . ?
C3 C2 N2 121.8(2) . . ?
C3 C2 C1 119.42(19) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 N3 118.9(2) . . ?
C6 C5 N3 120.9(2) . . ?
C6 C5 C4 120.2(2) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 C1 119.1(2) . . ?
C5 C6 H6 120.4 . . ?
N1 C7 C1 179.4(3) . . ?
C9 C8 N2 121.23(18) . . ?
C9 C8 C13 120.1(2) . . ?
C13 C8 N2 118.63(18) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(2) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.1(2) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.2(2) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 118.6 . . ?
C11 C12 C13 122.8(2) . . ?
C13 C12 H12 118.6 . . ?
C8 C13 C14 119.31(19) . . ?
C12 C13 C8 117.07(19) . . ?
C12 C13 C14 123.35(19) . . ?
C13 C14 C15 109.49(17) . . ?
C13 C14 C21 107.81(17) . . ?
C13 C14 C22 112.02(18) . . ?
C15 C14 C21 106.75(18) . . ?
C15 C14 C22 111.71(17) . . ?
C22 C14 C21 108.85(18) . . ?
C16 C15 C14 122.81(19) . . ?
C16 C15 C20 117.6(2) . . ?
C20 C15 C14 119.31(18) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 C15 122.3(2) . . ?
C17 C16 H16 118.9 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.3(2) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(2) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.3(2) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 N2 118.91(18) . . ?
C19 C20 N2 121.07(18) . . ?
C19 C20 C15 120.02(19) . . ?
C14 C21 H21A 109.5 . . ?
C14 C21 H21B 109.5 . . ?
C14 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 H22A 109.5 . . ?
C14 C22 H22B 109.5 . . ?
C14 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N3 120.41(18) . . ?
C24 C23 C28 120.37(19) . . ?
C28 C23 N3 119.22(19) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.1(2) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.3(2) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 118.8 . . ?
C26 C27 C28 122.5(2) . . ?
C28 C27 H27 118.8 . . ?
C23 C28 C29 121.22(18) . . ?
C27 C28 C23 117.3(2) . . ?
C27 C28 C29 121.28(19) . . ?
C28 C29 C36 110.96(18) . . ?
C28 C29 C37 107.34(19) . . ?
C30 C29 C28 110.33(17) . . ?
C30 C29 C36 111.3(2) . . ?
C30 C29 C37 107.39(18) . . ?
C36 C29 C37 109.4(2) . . ?
C31 C30 C29 121.91(19) . . ?
C31 C30 C35 117.0(2) . . ?
C35 C30 C29 120.78(19) . . ?
C30 C31 H31 118.6 . . ?
C32 C31 C30 122.8(2) . . ?
C32 C31 H31 118.6 . . ?
C31 C32 H32 120.5 . . ?
C33 C32 C31 119.1(2) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(2) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.3(2) . . ?
C35 C34 H34 119.8 . . ?
N3 C35 C30 119.60(18) . . ?
C34 C35 N3 120.15(18) . . ?
C34 C35 C30 120.2(2) . . ?
C29 C36 H36A 109.5 . . ?
C29 C36 H36B 109.5 . . ?
C29 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C29 C37 H37A 109.5 . . ?
C29 C37 H37B 109.5 . . ?
C29 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C8A N2A C2A 118.44(18) . . ?
C20A N2A C2A 118.74(18) . . ?
C20A N2A C8A 118.37(18) . . ?
C23A N3A C5A 117.79(18) . . ?
C23A N3A C35A 118.20(17) . . ?
C35A N3A C5A 117.04(18) . . ?
C2A C1A C7A 118.23(19) . . ?
C6A C1A C2A 121.1(2) . . ?
C6A C1A C7A 120.6(2) . . ?
C1A C2A N2A 119.03(19) . . ?
C3A C2A N2A 122.2(2) . . ?
C3A C2A C1A 118.7(2) . . ?
C2A C3A H3A 119.8 . . ?
C2A C3A C4A 120.4(2) . . ?
C4A C3A H3A 119.8 . . ?
C3A C4A H4A 119.8 . . ?
C3A C4A C5A 120.3(2) . . ?
C5A C4A H4A 119.8 . . ?
C4A C5A N3A 119.9(2) . . ?
C6A C5A N3A 119.8(2) . . ?
C6A C5A C4A 120.3(2) . . ?
C1A C6A H6A 120.5 . . ?
C5A C6A C1A 119.0(2) . . ?
C5A C6A H6A 120.5 . . ?
N1A C7A C1A 177.1(3) . . ?
C9A C8A N2A 120.7(2) . . ?
C9A C8A C13A 120.9(2) . . ?
C13A C8A N2A 118.4(2) . . ?
C8A C9A H9A 120.1 . . ?
C10A C9A C8A 119.9(2) . . ?
C10A C9A H9A 120.1 . . ?
C9A C10A H10A 120.1 . . ?
C11A C10A C9A 119.9(2) . . ?
C11A C10A H10A 120.1 . . ?
C10A C11A H11A 119.9 . . ?
C12A C11A C10A 120.3(2) . . ?
C12A C11A H11A 119.9 . . ?
C11A C12A H12A 119.2 . . ?
C11A C12A C13A 121.5(2) . . ?
C13A C12A H12A 119.2 . . ?
C8A C13A C14A 119.18(19) . . ?
C12A C13A C8A 117.5(2) . . ?
C12A C13A C14A 123.1(2) . . ?
C13A C14A C15A 108.25(17) . . ?
C13A C14A C21A 107.87(19) . . ?
C13A C14A C22A 112.80(19) . . ?
C15A C14A C21A 107.80(17) . . ?
C15A C14A C22A 111.9(2) . . ?
C22A C14A C21A 107.99(18) . . ?
C16A C15A C14A 123.3(2) . . ?
C16A C15A C20A 117.7(2) . . ?
C20A C15A C14A 118.9(2) . . ?
C15A C16A H16A 119.0 . . ?
C15A C16A C17A 122.0(2) . . ?
C17A C16A H16A 119.0 . . ?
C16A C17A H17A 120.3 . . ?
C18A C17A C16A 119.3(2) . . ?
C18A C17A H17A 120.3 . . ?
C17A C18A H18A 119.7 . . ?
C17A C18A C19A 120.6(2) . . ?
C19A C18A H18A 119.7 . . ?
C18A C19A H19A 119.9 . . ?
C18A C19A C20A 120.1(2) . . ?
C20A C19A H19A 119.9 . . ?
C15A C20A N2A 118.3(2) . . ?
C19A C20A N2A 121.4(2) . . ?
C19A C20A C15A 120.2(2) . . ?
C14A C21A H21D 109.5 . . ?
C14A C21A H21E 109.5 . . ?
C14A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C14A C22A H22D 109.5 . . ?
C14A C22A H22E 109.5 . . ?
C14A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C24A C23A N3A 120.8(2) . . ?
C24A C23A C28A 120.1(2) . . ?
C28A C23A N3A 119.1(2) . . ?
C23A C24A H24A 119.9 . . ?
C25A C24A C23A 120.2(2) . . ?
C25A C24A H24A 119.9 . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A C24A 120.1(3) . . ?
C26A C25A H25A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C25A C26A C27A 119.9(3) . . ?
C27A C26A H26A 120.0 . . ?
C26A C27A H27A 119.1 . . ?
C26A C27A C28A 121.7(2) . . ?
C28A C27A H27A 119.1 . . ?
C23A C28A C29A 119.1(2) . . ?
C27A C28A C23A 117.9(2) . . ?
C27A C28A C29A 122.9(2) . . ?
C28A C29A C36A 107.29(19) . . ?
C28A C29A C37A 112.00(19) . . ?
C30A C29A C28A 109.26(17) . . ?
C30A C29A C36A 107.89(19) . . ?
C30A C29A C37A 111.8(2) . . ?
C37A C29A C36A 108.4(2) . . ?
C31A C30A C29A 123.0(2) . . ?
C31A C30A C35A 117.6(2) . . ?
C35A C30A C29A 119.3(2) . . ?
C30A C31A H31A 118.8 . . ?
C32A C31A C30A 122.3(2) . . ?
C32A C31A H31A 118.8 . . ?
C31A C32A H32A 120.5 . . ?
C33A C32A C31A 118.9(2) . . ?
C33A C32A H32A 120.5 . . ?
C32A C33A H33A 119.5 . . ?
C32A C33A C34A 120.9(2) . . ?
C34A C33A H33A 119.5 . . ?
C33A C34A H34A 119.9 . . ?
C33A C34A C35A 120.2(2) . . ?
C35A C34A H34A 119.9 . . ?
C30A C35A N3A 119.1(2) . . ?
C34A C35A N3A 120.8(2) . . ?
C34A C35A C30A 120.0(2) . . ?
C29A C36A H36D 109.5 . . ?
C29A C36A H36E 109.5 . . ?
C29A C36A H36F 109.5 . . ?
H36D C36A H36E 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C29A C37A H37D 109.5 . . ?
C29A C37A H37E 109.5 . . ?
C29A C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?

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
C1 C2 N2 C8 105.5(2) . . . . ?
C1 C2 N2 C20 -96.7(2) . . . . ?
C3 C2 N2 C8 -74.0(3) . . . . ?
C3 C2 N2 C20 83.8(3) . . . . ?
C4 C5 N3 C23 92.0(3) . . . . ?
C4 C5 N3 C35 -96.6(2) . . . . ?
C6 C5 N3 C23 -89.1(3) . . . . ?
C6 C5 N3 C35 82.3(3) . . . . ?
C8 C13 C14 C15 -35.3(3) . . . . ?
C8 C13 C14 C21 80.5(2) . . . . ?
C8 C13 C14 C22 -159.8(2) . . . . ?
C9 C8 N2 C2 -1.5(3) . . . . ?
C9 C8 N2 C20 -158.9(2) . . . . ?
C9 C8 C13 C12 4.3(3) . . . . ?
C9 C8 C13 C14 -170.0(2) . . . . ?
C12 C13 C8 N2 -176.47(19) . . . . ?
C12 C13 C14 C15 150.8(2) . . . . ?
C12 C13 C14 C21 -93.4(2) . . . . ?
C12 C13 C14 C22 26.3(3) . . . . ?
C13 C8 N2 C2 179.21(19) . . . . ?
C13 C8 N2 C20 21.9(3) . . . . ?
C13 C14 C15 C16 -151.5(2) . . . . ?
C13 C14 C15 C20 34.2(3) . . . . ?
C14 C13 C8 N2 9.3(3) . . . . ?
C14 C15 C20 N2 -7.2(3) . . . . ?
C14 C15 C20 C19 173.28(19) . . . . ?
C15 C20 N2 C2 179.82(19) . . . . ?
C15 C20 N2 C8 -23.0(3) . . . . ?
C16 C15 C14 C21 92.0(2) . . . . ?
C16 C15 C14 C22 -26.9(3) . . . . ?
C16 C15 C20 N2 178.23(19) . . . . ?
C16 C15 C20 C19 -1.3(3) . . . . ?
C19 C20 N2 C2 -0.7(3) . . . . ?
C19 C20 N2 C8 156.5(2) . . . . ?
C20 C15 C14 C21 -82.2(2) . . . . ?
C20 C15 C14 C22 158.9(2) . . . . ?
C23 C28 C29 C30 -24.7(3) . . . . ?
C23 C28 C29 C36 -148.6(2) . . . . ?
C23 C28 C29 C37 92.0(2) . . . . ?
C24 C23 N3 C5 8.9(3) . . . . ?
C24 C23 N3 C35 -162.3(2) . . . . ?
C24 C23 C28 C27 -1.5(3) . . . . ?
C24 C23 C28 C29 -176.1(2) . . . . ?
C27 C28 C23 N3 179.0(2) . . . . ?
C27 C28 C29 C30 160.8(2) . . . . ?
C27 C28 C29 C36 37.0(3) . . . . ?
C27 C28 C29 C37 -82.4(3) . . . . ?
C28 C23 N3 C5 -171.5(2) . . . . ?
C28 C23 N3 C35 17.3(3) . . . . ?
C28 C29 C30 C31 -159.2(2) . . . . ?
C28 C29 C30 C35 26.9(3) . . . . ?
C29 C28 C23 N3 4.3(3) . . . . ?
C29 C30 C35 N3 -8.8(3) . . . . ?
C29 C30 C35 C34 170.5(2) . . . . ?
C30 C35 N3 C5 173.8(2) . . . . ?
C30 C35 N3 C23 -15.0(3) . . . . ?
C31 C30 C29 C36 -35.5(3) . . . . ?
C31 C30 C29 C37 84.1(3) . . . . ?
C31 C30 C35 N3 177.0(2) . . . . ?
C31 C30 C35 C34 -3.7(3) . . . . ?
C34 C35 N3 C5 -5.5(3) . . . . ?
C34 C35 N3 C23 165.7(2) . . . . ?
C35 C30 C29 C36 150.6(2) . . . . ?
C35 C30 C29 C37 -89.7(2) . . . . ?
C1A C2A N2A C8A 105.6(2) . . . . ?
C1A C2A N2A C20A -98.4(2) . . . . ?
C3A C2A N2A C8A -74.0(3) . . . . ?
C3A C2A N2A C20A 81.9(3) . . . . ?
C4A C5A N3A C23A 79.2(3) . . . . ?
C4A C5A N3A C35A -71.1(3) . . . . ?
C6A C5A N3A C23A -102.6(2) . . . . ?
C6A C5A N3A C35A 107.1(2) . . . . ?
C8A C13A C14A C15A -37.8(3) . . . . ?
C8A C13A C14A C21A 78.6(2) . . . . ?
C8A C13A C14A C22A -162.2(2) . . . . ?
C9A C8A N2A C2A 4.0(3) . . . . ?
C9A C8A N2A C20A -152.1(2) . . . . ?
C9A C8A C13A C12A 2.6(3) . . . . ?
C9A C8A C13A C14A -172.5(2) . . . . ?
C12A C13A C8A N2A -178.04(19) . . . . ?
C12A C13A C14A C15A 147.4(2) . . . . ?
C12A C13A C14A C21A -96.2(2) . . . . ?
C12A C13A C14A C22A 23.0(3) . . . . ?
C13A C8A N2A C2A -175.38(19) . . . . ?
C13A C8A N2A C20A 28.6(3) . . . . ?
C13A C14A C15A C16A -146.5(2) . . . . ?
C13A C14A C15A C20A 37.8(2) . . . . ?
C14A C13A C8A N2A 6.9(3) . . . . ?
C14A C15A C20A N2A -6.9(3) . . . . ?
C14A C15A C20A C19A 173.70(18) . . . . ?
C15A C20A N2A C2A 175.60(18) . . . . ?
C15A C20A N2A C8A -28.4(3) . . . . ?
C16A C15A C14A C21A 97.1(2) . . . . ?
C16A C15A C14A C22A -21.5(3) . . . . ?
C16A C15A C20A N2A 177.06(18) . . . . ?
C16A C15A C20A C19A -2.3(3) . . . . ?
C19A C20A N2A C2A -5.0(3) . . . . ?
C19A C20A N2A C8A 150.9(2) . . . . ?
C20A C15A C14A C21A -78.7(2) . . . . ?
C20A C15A C14A C22A 162.71(18) . . . . ?
C23A C28A C29A C30A 36.0(3) . . . . ?
C23A C28A C29A C36A -80.8(2) . . . . ?
C23A C28A C29A C37A 160.4(2) . . . . ?
C24A C23A N3A C5A 4.0(3) . . . . ?
C24A C23A N3A C35A 154.0(2) . . . . ?
C24A C23A C28A C27A -3.0(3) . . . . ?
C24A C23A C28A C29A 172.6(2) . . . . ?
C27A C28A C23A N3A 176.49(19) . . . . ?
C27A C28A C29A C30A -148.7(2) . . . . ?
C27A C28A C29A C36A 94.5(3) . . . . ?
C27A C28A C29A C37A -24.4(3) . . . . ?
C28A C23A N3A C5A -175.44(19) . . . . ?
C28A C23A N3A C35A -25.5(3) . . . . ?
C28A C29A C30A C31A 151.0(2) . . . . ?
C28A C29A C30A C35A -34.0(3) . . . . ?
C29A C28A C23A N3A -8.0(3) . . . . ?
C29A C30A C35A N3A 4.3(3) . . . . ?
C29A C30A C35A C34A -174.47(19) . . . . ?
C30A C35A N3A C5A 177.67(19) . . . . ?
C30A C35A N3A C23A 27.5(3) . . . . ?
C31A C30A C29A C36A -92.7(2) . . . . ?
C31A C30A C29A C37A 26.4(3) . . . . ?
C31A C30A C35A N3A 179.60(18) . . . . ?
C31A C30A C35A C34A 0.8(3) . . . . ?
C34A C35A N3A C5A -3.6(3) . . . . ?
C34A C35A N3A C23A -153.7(2) . . . . ?
C35A C30A C29A C36A 82.3(2) . . . . ?
C35A C30A C29A C37A -158.5(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
