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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_LS113
_database_code_depnum_ccdc_archive 'CCDC 1861815'
_audit_update_record             
;
2018-08-13 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT413_LS113               
;
PROBLEM: Short Inter XH3 .. XHn     H24C     ..H25F             1.78 Ang.  
RESPONSE: H25F is minor part, ca. 16%, of disordered CH3 group. The pocket 
on this side of the structure is tighter to accomodate the 85% free space.
;
_vrf_PLAT234_LS113               
;
PROBLEM: Large Hirshfeld Difference C11      --C25'             0.18 Ang.  
RESPONSE: C25' is minor part, ca. 16%, of disordered CH3 group. The site 
occupancy is 0.157(7). The uncertainty is reflected in the determination 
of the ADPs.
;
_vrf_PLAT906_LS113               
;
PROBLEM: Large K Value in the Analysis of Variance ......      6.946 Check 
RESPONSE: This crystal exhibited some evidence of cracking and/or twinning.
The diffraction peaks are wide with large mosaicity. The weaker data are less
well-determined.
;
_vrf_PLAT911_LS113               
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          3 Report
RESPONSE: Inaccessible. These reflections are in the outermost shell, 0.80 \%A.
Even missing these, coverage in the shell is 99.9%.
;
# end Validation Reply Form


_chemical_name_systematic        ?
_chemical_name_common            LS113
_chemical_formula_moiety         'C26 H29 N3'
_chemical_formula_sum            'C26 H29 N3'
_chemical_formula_iupac          ?
_chemical_formula_weight         383.52

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   8.0169(6)
_cell_length_b                   12.0185(9)
_cell_length_c                   23.9871(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.409(3)
_cell_angle_gamma                90
_cell_volume                     2311.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9891
_cell_measurement_theta_min      3.6778
_cell_measurement_theta_max      74.6444
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'translucent pale gold'
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.046
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824

_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
;
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   ' microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            31948
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_theta_min         3.69
_diffrn_reflns_theta_max         75.03
_diffrn_reflns_theta_full        75.03
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30

_refine_special_details          
;
;

_reflns_number_total             4697
_reflns_number_gt                4224
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_gt          0.1483
_refine_ls_wR_factor_ref         0.1524
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_number_reflns         4697
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0570P)²+1.1646P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.213
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
'Bruker Instrument Service, BIS v6.2.9 (Bruker AXS Inc., 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  'APEX3 v2018.1-0 (Bruker AXS Inc., 2018)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N N1 0.73838(18) 0.69510(11) 0.45253(5) 0.0344(3) Uani d . . . 1.0 . .
N N2 1.02189(19) 0.84181(11) 0.54004(6) 0.0363(3) Uani d . . . 1.0 . .
N N3 0.44998(19) 0.62643(13) 0.34468(6) 0.0409(3) Uani d . . . 1.0 . .
C C1 0.8163(2) 0.78361(14) 0.47475(7) 0.0353(4) Uani d . . . 1.0 . .
C C2 0.7896(3) 0.89209(15) 0.45574(8) 0.0440(4) Uani d . . . 1.0 . .
H H2 0.849137 0.952842 0.471576 0.053 Uiso calc U . R 1.0 . .
C C3 0.6743(3) 0.90905(16) 0.41326(8) 0.0492(5) Uani d . . . 1.0 . .
H H3 0.652029 0.982058 0.399984 0.059 Uiso calc U . R 1.0 . .
C C4 0.5922(2) 0.81864(16) 0.39043(7) 0.0426(4) Uani d . . . 1.0 . .
H H4 0.511938 0.828574 0.361512 0.051 Uiso calc U . R 1.0 . .
C C5 0.6291(2) 0.71238(14) 0.41062(6) 0.0360(4) Uani d . . . 1.0 . .
C C6 0.9335(2) 0.76088(14) 0.52222(6) 0.0345(4) Uani d . . . 1.0 . .
C C7 0.9352(3) 0.64495(15) 0.54569(8) 0.0449(4) Uani d . . . 1.0 . .
H H7A 0.969539 0.59243 0.516696 0.067 Uiso calc U . R 1.0 . .
H H7B 0.823261 0.625541 0.558606 0.067 Uiso calc U . R 1.0 . .
H H7C 1.014032 0.641287 0.577057 0.067 Uiso calc U . R 1.0 . .
C C8 1.1368(2) 0.82905(13) 0.58479(7) 0.0345(4) Uani d . . . 1.0 . .
C C9 1.3000(2) 0.79316(15) 0.57404(7) 0.0407(4) Uani d . . . 1.0 . .
C C10 1.4155(2) 0.79132(16) 0.61756(9) 0.0462(4) Uani d . . . 1.0 . .
H H10 1.525795 0.766141 0.610735 0.055 Uiso calc U . R 1.0 . .
C C11 1.3727(3) 0.82539(15) 0.67043(8) 0.0444(4) Uani d . . . 1.0 . .
H H11 1.452876 0.824002 0.699788 0.053 Uiso calc U P R 0.843(7) A 1
C C12 1.2116(3) 0.86170(15) 0.68028(7) 0.0432(4) Uani d . . . 1.0 . .
H H12 1.182281 0.88547 0.71669 0.052 Uiso calc U . R 1.0 . .
C C13 1.0920(2) 0.86414(14) 0.63816(7) 0.0386(4) Uani d . . . 1.0 . .
C C14 1.3492(3) 0.7602(2) 0.51607(9) 0.0583(5) Uani d . . . 1.0 . .
H H14A 1.323318 0.821063 0.49022 0.087 Uiso calc U . R 1.0 . .
H H14B 1.287231 0.693455 0.50489 0.087 Uiso calc U . R 1.0 . .
H H14C 1.469128 0.744612 0.515249 0.087 Uiso calc U . R 1.0 . .
C C15 0.9174(3) 0.9057(2) 0.64845(9) 0.0559(5) Uani d . . . 1.0 . .
H H15A 0.887331 0.96073 0.619963 0.084 Uiso calc U . R 1.0 . .
H H15B 0.912246 0.940187 0.685412 0.084 Uiso calc U . R 1.0 . .
H H15C 0.839152 0.843109 0.646656 0.084 Uiso calc U . R 1.0 . .
C C16 0.5422(2) 0.61271(15) 0.38766(7) 0.0371(4) Uani d . . . 1.0 . .
C C17 0.5670(3) 0.50422(16) 0.41765(8) 0.0481(5) Uani d . . . 1.0 . .
H H17A 0.49143 0.448147 0.401917 0.072 Uiso calc U . R 1.0 . .
H H17B 0.54305 0.514176 0.457348 0.072 Uiso calc U . R 1.0 . .
H H17C 0.682668 0.479549 0.413265 0.072 Uiso calc U . R 1.0 . .
C C18 0.3583(2) 0.53702(16) 0.32088(7) 0.0392(4) Uani d . . . 1.0 . .
C C19 0.4342(2) 0.46217(17) 0.28369(7) 0.0455(4) Uani d . . . 1.0 . .
C C20 0.3365(3) 0.38272(18) 0.25724(7) 0.0481(5) Uani d . . . 1.0 . .
H H20 0.388087 0.330707 0.233025 0.058 Uiso calc U . R 1.0 . .
C C21 0.1653(3) 0.37705(18) 0.26516(8) 0.0493(5) Uani d . . . 1.0 . .
H H21 0.098941 0.324674 0.245319 0.059 Uiso calc U P R 0.157(7) A 2
C C22 0.0937(2) 0.45058(18) 0.30313(8) 0.0473(5) Uani d . . . 1.0 . .
H H22 -0.02256 0.445508 0.31004 0.057 Uiso calc U . R 1.0 . .
C C23 0.1863(2) 0.53083(16) 0.33114(7) 0.0402(4) Uani d . . . 1.0 . .
C C24 0.6187(3) 0.4678(2) 0.27257(10) 0.0613(6) Uani d . . . 1.0 . .
H H24A 0.64352 0.427833 0.237998 0.092 Uiso calc U . R 1.0 . .
H H24B 0.67989 0.433448 0.303625 0.092 Uiso calc U . R 1.0 . .
H H24C 0.652756 0.545738 0.268869 0.092 Uiso calc U . R 1.0 . .
C C25 0.0645(3) 0.2979(2) 0.23002(11) 0.0567(8) Uani d . P . 0.843(7) A 1
H H25A 0.061771 0.324364 0.191383 0.085 Uiso calc U P R 0.843(7) A 1
H H25B -0.049491 0.293913 0.244368 0.085 Uiso calc U P R 0.843(7) A 1
H H25C 0.115487 0.223839 0.23141 0.085 Uiso calc U P R 0.843(7) A 1
C C26 0.1086(3) 0.60966(18) 0.37194(8) 0.0504(5) Uani d . . . 1.0 . .
H H26A 0.135805 0.68635 0.361511 0.076 Uiso calc U . R 1.0 . .
H H26B 0.152073 0.594295 0.409447 0.076 Uiso calc U . R 1.0 . .
H H26C -0.012732 0.599822 0.371508 0.076 Uiso calc U . R 1.0 . .
C C25' 1.489(3) 0.8229(18) 0.7072(7) 0.089(7) Uani d . P . 0.157(7) A 2
H H25D 1.578924 0.773774 0.694539 0.133 Uiso calc U P R 0.157(7) A 2
H H25E 1.444736 0.794962 0.742459 0.133 Uiso calc U P R 0.157(7) A 2
H H25F 1.533517 0.898184 0.712739 0.133 Uiso calc U P R 0.157(7) 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C1 . 1.342(2) ?
N1 C5 . 1.345(2) ?
N2 C6 . 1.275(2) ?
N2 C8 . 1.418(2) ?
N3 C16 . 1.275(2) ?
N3 C18 . 1.419(2) ?
C1 C2 . 1.397(2) ?
C1 C6 . 1.496(2) ?
C2 C3 . 1.386(3) ?
C2 H2 . 0.95 ?
C3 C4 . 1.382(3) ?
C3 H3 . 0.95 ?
C4 C5 . 1.397(3) ?
C4 H4 . 0.95 ?
C5 C16 . 1.489(2) ?
C6 C7 . 1.503(2) ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 C13 . 1.397(2) ?
C8 C9 . 1.403(3) ?
C9 C10 . 1.391(3) ?
C9 C14 . 1.501(3) ?
C10 C11 . 1.378(3) ?
C10 H10 . 0.95 ?
C11 C25' . 1.281(19) ?
C11 C12 . 1.386(3) ?
C11 H11 . 0.95 ?
C12 C13 . 1.388(3) ?
C12 H12 . 0.95 ?
C13 C15 . 1.508(3) ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 C17 . 1.502(3) ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 C23 . 1.405(3) ?
C18 C19 . 1.408(3) ?
C19 C20 . 1.386(3) ?
C19 C24 . 1.506(3) ?
C20 C21 . 1.388(3) ?
C20 H20 . 0.95 ?
C21 C22 . 1.396(3) ?
C21 C25 . 1.503(3) ?
C21 H21 . 0.95 ?
C22 C23 . 1.387(3) ?
C22 H22 . 0.95 ?
C23 C26 . 1.500(3) ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C25' H25D . 0.98 ?
C25' H25E . 0.98 ?
C25' H25F . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 N1 C5 . . 118.26(14) ?
C6 N2 C8 . . 121.84(14) ?
C16 N3 C18 . . 121.52(16) ?
N1 C1 C2 . . 122.69(16) ?
N1 C1 C6 . . 116.46(14) ?
C2 C1 C6 . . 120.84(15) ?
C3 C2 C1 . . 118.49(17) ?
C3 C2 H2 . . 120.8 ?
C1 C2 H2 . . 120.8 ?
C4 C3 C2 . . 119.30(17) ?
C4 C3 H3 . . 120.4 ?
C2 C3 H3 . . 120.4 ?
C3 C4 C5 . . 118.82(17) ?
C3 C4 H4 . . 120.6 ?
C5 C4 H4 . . 120.6 ?
N1 C5 C4 . . 122.40(16) ?
N1 C5 C16 . . 116.92(15) ?
C4 C5 C16 . . 120.64(16) ?
N2 C6 C1 . . 117.39(15) ?
N2 C6 C7 . . 125.32(16) ?
C1 C6 C7 . . 117.27(15) ?
C6 C7 H7A . . 109.5 ?
C6 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C6 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C13 C8 C9 . . 120.50(16) ?
C13 C8 N2 . . 119.39(16) ?
C9 C8 N2 . . 119.72(15) ?
C10 C9 C8 . . 118.92(16) ?
C10 C9 C14 . . 120.88(17) ?
C8 C9 C14 . . 120.19(17) ?
C11 C10 C9 . . 121.16(18) ?
C11 C10 H10 . . 119.4 ?
C9 C10 H10 . . 119.4 ?
C25' C11 C10 . . 116.2(10) ?
C25' C11 C12 . . 124.5(10) ?
C10 C11 C12 . . 119.26(17) ?
C10 C11 H11 . . 120.4 ?
C12 C11 H11 . . 120.4 ?
C11 C12 C13 . . 121.51(16) ?
C11 C12 H12 . . 119.2 ?
C13 C12 H12 . . 119.2 ?
C12 C13 C8 . . 118.64(17) ?
C12 C13 C15 . . 121.67(16) ?
C8 C13 C15 . . 119.68(16) ?
C9 C14 H14A . . 109.5 ?
C9 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C9 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C13 C15 H15A . . 109.5 ?
C13 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C13 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
N3 C16 C5 . . 117.51(16) ?
N3 C16 C17 . . 125.00(16) ?
C5 C16 C17 . . 117.47(15) ?
C16 C17 H17A . . 109.5 ?
C16 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C16 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C23 C18 C19 . . 120.42(17) ?
C23 C18 N3 . . 118.40(16) ?
C19 C18 N3 . . 120.92(16) ?
C20 C19 C18 . . 119.02(18) ?
C20 C19 C24 . . 120.14(18) ?
C18 C19 C24 . . 120.84(18) ?
C19 C20 C21 . . 121.80(19) ?
C19 C20 H20 . . 119.1 ?
C21 C20 H20 . . 119.1 ?
C20 C21 C22 . . 118.03(18) ?
C20 C21 C25 . . 118.9(2) ?
C22 C21 C25 . . 123.0(2) ?
C20 C21 H21 . . 121.0 ?
C22 C21 H21 . . 121.0 ?
C23 C22 C21 . . 122.36(18) ?
C23 C22 H22 . . 118.8 ?
C21 C22 H22 . . 118.8 ?
C22 C23 C18 . . 118.30(17) ?
C22 C23 C26 . . 122.14(17) ?
C18 C23 C26 . . 119.56(17) ?
C19 C24 H24A . . 109.5 ?
C19 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C19 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C21 C25 H25A . . 109.5 ?
C21 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C21 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C23 C26 H26A . . 109.5 ?
C23 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C23 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C11 C25' H25D . . 109.5 ?
C11 C25' H25E . . 109.5 ?
H25D C25' H25E . . 109.5 ?
C11 C25' H25F . . 109.5 ?
H25D C25' H25F . . 109.5 ?
H25E C25' H25F . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 N1 C1 C2 . . . . -0.6(2) ?
C5 N1 C1 C6 . . . . 178.52(14) ?
N1 C1 C2 C3 . . . . 1.9(3) ?
C6 C1 C2 C3 . . . . -177.23(17) ?
C1 C2 C3 C4 . . . . -1.2(3) ?
C2 C3 C4 C5 . . . . -0.6(3) ?
C1 N1 C5 C4 . . . . -1.3(2) ?
C1 N1 C5 C16 . . . . -178.78(14) ?
C3 C4 C5 N1 . . . . 1.9(3) ?
C3 C4 C5 C16 . . . . 179.31(17) ?
C8 N2 C6 C1 . . . . -179.96(14) ?
C8 N2 C6 C7 . . . . 1.2(3) ?
N1 C1 C6 N2 . . . . 172.78(15) ?
C2 C1 C6 N2 . . . . -8.0(2) ?
N1 C1 C6 C7 . . . . -8.3(2) ?
C2 C1 C6 C7 . . . . 170.87(17) ?
C6 N2 C8 C13 . . . . -100.30(19) ?
C6 N2 C8 C9 . . . . 86.8(2) ?
C13 C8 C9 C10 . . . . 1.1(3) ?
N2 C8 C9 C10 . . . . 173.90(16) ?
C13 C8 C9 C14 . . . . -177.39(18) ?
N2 C8 C9 C14 . . . . -4.6(3) ?
C8 C9 C10 C11 . . . . -0.9(3) ?
C14 C9 C10 C11 . . . . 177.57(19) ?
C9 C10 C11 C25' . . . . -178.4(12) ?
C9 C10 C11 C12 . . . . 0.2(3) ?
C25' C11 C12 C13 . . . . 178.8(13) ?
C10 C11 C12 C13 . . . . 0.3(3) ?
C11 C12 C13 C8 . . . . -0.1(3) ?
C11 C12 C13 C15 . . . . -178.80(19) ?
C9 C8 C13 C12 . . . . -0.6(3) ?
N2 C8 C13 C12 . . . . -173.46(15) ?
C9 C8 C13 C15 . . . . 178.16(18) ?
N2 C8 C13 C15 . . . . 5.3(3) ?
C18 N3 C16 C5 . . . . -178.08(15) ?
C18 N3 C16 C17 . . . . 0.5(3) ?
N1 C5 C16 N3 . . . . -173.76(15) ?
C4 C5 C16 N3 . . . . 8.7(2) ?
N1 C5 C16 C17 . . . . 7.5(2) ?
C4 C5 C16 C17 . . . . -170.01(17) ?
C16 N3 C18 C23 . . . . 102.9(2) ?
C16 N3 C18 C19 . . . . -83.0(2) ?
C23 C18 C19 C20 . . . . 0.3(3) ?
N3 C18 C19 C20 . . . . -173.78(17) ?
C23 C18 C19 C24 . . . . -179.74(19) ?
N3 C18 C19 C24 . . . . 6.2(3) ?
C18 C19 C20 C21 . . . . 1.9(3) ?
C24 C19 C20 C21 . . . . -178.1(2) ?
C19 C20 C21 C22 . . . . -3.3(3) ?
C19 C20 C21 C25 . . . . 172.8(2) ?
C20 C21 C22 C23 . . . . 2.5(3) ?
C25 C21 C22 C23 . . . . -173.3(2) ?
C21 C22 C23 C18 . . . . -0.4(3) ?
C21 C22 C23 C26 . . . . -179.98(18) ?
C19 C18 C23 C22 . . . . -1.0(3) ?
N3 C18 C23 C22 . . . . 173.21(15) ?
C19 C18 C23 C26 . . . . 178.57(17) ?
N3 C18 C23 C26 . . . . -7.2(2) ?


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
