# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_rgsam2
_database_code_depnum_ccdc_archive 'CCDC 1583758'
_audit_update_record             
;
2017-11-03 deposited with the CCDC.
2018-01-03 downloaded from the CCDC.
;
_chemical_name_systematic        
12,14-dihexyl-1,2,3,4,8,9,10,11-octahydroquinolino[3,2-b]acridine
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H44 N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         456.69

_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                   16.6840(7)
_cell_length_b                   9.5024(6)
_cell_length_c                   18.4451(8)
_cell_angle_alpha                90
_cell_angle_beta                 113.6951(16)
_cell_angle_gamma                90
_cell_volume                     2677.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3420
_cell_measurement_theta_min      2.4117
_cell_measurement_theta_max      26.3567
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.183
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.084
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000

_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_type   'Numerical Mu Calculated'
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_type              'Bruker D8 Quest'

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 7.4074

_diffrn_reflns_number            24052
_diffrn_reflns_av_R_equivalents  0.1091
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_full        26.40
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23

_refine_special_details          
;
;

_reflns_number_total             5400
_reflns_number_gt                3263
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0605
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1708
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_number_reflns         5400
_refine_ls_number_parameters     309
_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)+(0.0775P)²+0.6865P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.271
_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 0.0033 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'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2016)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XS, VERSION 2013/1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2016)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2016)'

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
C C1 0.55294(14) 0.8199(2) 0.50151(13) 0.0192(5) Uani d . . . 1 . .
C C2 0.62210(14) 0.9328(2) 0.51725(13) 0.0221(5) Uani d . . . 1 . .
H H2A 0.6742 0.906 0.5649 0.027 Uiso calc U . R 1 . .
H H2B 0.5993 1.022 0.5293 0.027 Uiso calc U . R 1 . .
C C3 0.65076(15) 0.9593(3) 0.44950(13) 0.0263(5) Uani d . . . 1 . .
H H3A 0.6814 1.051 0.4575 0.032 Uiso calc U . R 1 . .
H H3B 0.6921 0.8848 0.4491 0.032 Uiso calc U . R 1 . .
C C4 0.57170(16) 0.9601(3) 0.37076(13) 0.0249(5) Uani d . . . 1 . .
H H4A 0.5303 1.0341 0.3715 0.03 Uiso calc U . R 1 . .
H H4B 0.5907 0.9824 0.3277 0.03 Uiso calc U . R 1 . .
C C5 0.52593(15) 0.8185(2) 0.35480(13) 0.0215(5) Uani d . . . 1 . .
H H5A 0.4709 0.826 0.3067 0.026 Uiso calc U . R 1 . .
H H5B 0.5637 0.7485 0.344 0.026 Uiso calc U . R 1 . .
C C6 0.50486(14) 0.7663(2) 0.42278(12) 0.0187(5) Uani d . . . 1 . .
C C7 0.44015(14) 0.6683(2) 0.41129(12) 0.0184(5) Uani d . . . 1 . .
C C8 0.41981(14) 0.6292(2) 0.47705(12) 0.0172(5) Uani d . . . 1 . .
C C9 0.35162(14) 0.5386(2) 0.47082(12) 0.0195(5) Uani d . . . 1 . .
H H9 0.3166 0.4996 0.4206 0.023 Uiso calc U . R 1 . .
C C10 0.33308(14) 0.5033(2) 0.53603(12) 0.0187(5) Uani d . . . 1 . .
C C11 0.26349(14) 0.4100(2) 0.53195(13) 0.0193(5) Uani d . . . 1 . .
C C12 0.25275(15) 0.3808(2) 0.60049(13) 0.0213(5) Uani d . . . 1 . .
C C13 0.18183(16) 0.2795(3) 0.59985(13) 0.0269(6) Uani d . . . 1 . .
H H13A 0.1955 0.1847 0.5856 0.032 Uiso calc U . R 1 . .
H H13B 0.1254 0.3094 0.5579 0.032 Uiso calc U . R 1 . .
C C14 0.17040(16) 0.2686(3) 0.67767(14) 0.0322(6) Uani d . . . 1 . .
H H14A 0.138 0.1814 0.6778 0.039 Uiso calc U . R 1 . .
H H14B 0.1357 0.3497 0.6827 0.039 Uiso calc U . R 1 . .
C C15 0.25930(17) 0.2670(3) 0.74770(14) 0.0312(6) Uani d . . . 1 . .
H H15A 0.2514 0.2522 0.7976 0.037 Uiso calc U . R 1 . .
H H15B 0.2955 0.1891 0.7416 0.037 Uiso calc U . R 1 . .
C C16 0.30434(16) 0.4065(3) 0.75055(13) 0.0256(5) Uani d . . . 1 . .
H H16A 0.2713 0.482 0.7635 0.031 Uiso calc U . R 1 . .
H H16B 0.3639 0.4034 0.7934 0.031 Uiso calc U . R 1 . .
C C17 0.31125(14) 0.4419(2) 0.67349(13) 0.0206(5) Uani d . . . 1 . .
C C18 0.38679(14) 0.5619(2) 0.61155(12) 0.0187(5) Uani d . . . 1 . .
C C19 0.45465(14) 0.6529(2) 0.61829(13) 0.0195(5) Uani d . . . 1 . .
H H19 0.4898 0.6918 0.6685 0.023 Uiso calc U . R 1 . .
C C20 0.47202(14) 0.6883(2) 0.55271(12) 0.0186(5) Uani d . . . 1 . .
C C21 0.38898(14) 0.6067(2) 0.33069(12) 0.0201(5) Uani d . . . 1 . .
H H21A 0.3747 0.5075 0.3367 0.024 Uiso calc U . R 1 . .
H H21B 0.4258 0.6078 0.2999 0.024 Uiso calc U . R 1 . .
C C22 0.30388(15) 0.6871(3) 0.28462(13) 0.0244(5) Uani d . . . 1 . .
H H22A 0.2608 0.6647 0.3074 0.029 Uiso calc U . R 1 . .
H H22B 0.3158 0.7894 0.291 0.029 Uiso calc U . R 1 . .
C C23 0.26445(16) 0.6516(3) 0.19697(13) 0.0291(6) Uani d . . . 1 . .
H H23A 0.3056 0.6817 0.1735 0.035 Uiso calc U . R 1 . .
H H23B 0.2578 0.5482 0.1909 0.035 Uiso calc U . R 1 . .
C C24 0.17648(16) 0.7196(3) 0.15135(14) 0.0323(6) Uani d . . . 1 . .
H H24A 0.181 0.8214 0.1637 0.039 Uiso calc U . R 1 . .
H H24B 0.1331 0.6787 0.1694 0.039 Uiso calc U . R 1 . .
C C25 0.1434(2) 0.7012(4) 0.06221(16) 0.0526(9) Uani d . . . 1 . .
H H25A 0.1841 0.7492 0.0433 0.063 Uiso calc U . R 1 . .
H H25B 0.1435 0.5997 0.05 0.063 Uiso calc U . R 1 . .
C C26 0.0531(2) 0.7587(5) 0.01836(17) 0.0678(12) Uani d . . . 1 . .
H H26A 0.0114 0.7051 0.0327 0.102 Uiso calc U . R 1 . .
H H26B 0.037 0.7509 -0.0388 0.102 Uiso calc U . R 1 . .
H H26C 0.0517 0.8578 0.0325 0.102 Uiso calc U . R 1 . .
C C27 0.20575(15) 0.3444(2) 0.45392(13) 0.0224(5) Uani d . . . 1 . .
H H27A 0.1815 0.2556 0.4646 0.027 Uiso calc U . R 1 . .
H H27B 0.2424 0.3202 0.4247 0.027 Uiso calc U . R 1 . .
C C28 0.12990(15) 0.4369(3) 0.40079(13) 0.0272(6) Uani d . . . 1 . .
H H28A 0.0955 0.4683 0.4308 0.033 Uiso calc U . R 1 . .
H H28B 0.1535 0.5216 0.385 0.033 Uiso calc U . R 1 . .
C C29 0.07034(16) 0.3585(3) 0.32719(14) 0.0326(6) Uani d . . . 1 . .
H H29A 0.1064 0.3218 0.2999 0.039 Uiso calc U . R 1 . .
H H29B 0.0453 0.2766 0.3439 0.039 Uiso calc U . R 1 . .
C C30 -0.00395(17) 0.4432(3) 0.26847(15) 0.0367(6) Uani d . . . 1 . .
H H30A 0.0208 0.5223 0.2492 0.044 Uiso calc U . R 1 . .
H H30B -0.0387 0.484 0.296 0.044 Uiso calc U . R 1 . .
C C31 -0.06452(18) 0.3594(3) 0.19790(14) 0.0408(7) Uani d . . . 1 . .
H H31A -0.0295 0.3183 0.1707 0.049 Uiso calc U . R 1 . .
H H31B -0.0892 0.2805 0.2174 0.049 Uiso calc U . R 1 . .
C C32 -0.1390(2) 0.4416(4) 0.13834(16) 0.0525(9) Uani d . . . 1 . .
H H32A -0.1743 0.4831 0.1644 0.079 Uiso calc U . R 1 . .
H H32B -0.1756 0.3786 0.0959 0.079 Uiso calc U . R 1 . .
H H32C -0.1156 0.5166 0.116 0.079 Uiso calc U . R 1 . .
N N1 0.53939(12) 0.7804(2) 0.56379(10) 0.0196(4) Uani d . . . 1 . .
N N2 0.37475(12) 0.5290(2) 0.67920(10) 0.0208(4) Uani d . . . 1 . .


_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
C1 N1 . 1.312(3) ?
C1 C6 . 1.441(3) ?
C1 C2 . 1.516(3) ?
C2 C3 . 1.528(3) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.520(3) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C5 . 1.516(3) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.515(3) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 C7 . 1.376(3) ?
C7 C8 . 1.434(3) ?
C7 C21 . 1.504(3) ?
C8 C9 . 1.394(3) ?
C8 C20 . 1.430(3) ?
C9 C10 . 1.398(3) ?
C9 H9 . 0.95 ?
C10 C18 . 1.432(3) ?
C10 C11 . 1.439(3) ?
C11 C12 . 1.374(3) ?
C11 C27 . 1.508(3) ?
C12 C17 . 1.430(3) ?
C12 C13 . 1.522(3) ?
C13 C14 . 1.526(3) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 C15 . 1.526(3) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 C16 . 1.515(3) ?
C15 H15A . 0.99 ?
C15 H15B . 0.99 ?
C16 C17 . 1.509(3) ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
C17 N2 . 1.315(3) ?
C18 N2 . 1.377(3) ?
C18 C19 . 1.390(3) ?
C19 C20 . 1.393(3) ?
C19 H19 . 0.95 ?
C20 N1 . 1.374(3) ?
C21 C22 . 1.533(3) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 C23 . 1.518(3) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 C24 . 1.512(3) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 C25 . 1.520(3) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 C26 . 1.499(4) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 C28 . 1.529(3) ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
C28 C29 . 1.517(3) ?
C28 H28A . 0.99 ?
C28 H28B . 0.99 ?
C29 C30 . 1.509(3) ?
C29 H29A . 0.99 ?
C29 H29B . 0.99 ?
C30 C31 . 1.514(4) ?
C30 H30A . 0.99 ?
C30 H30B . 0.99 ?
C31 C32 . 1.505(4) ?
C31 H31A . 0.99 ?
C31 H31B . 0.99 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 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
N1 C1 C6 . . 124.0(2) ?
N1 C1 C2 . . 114.87(19) ?
C6 C1 C2 . . 121.08(18) ?
C1 C2 C3 . . 115.11(19) ?
C1 C2 H2A . . 108.5 ?
C3 C2 H2A . . 108.5 ?
C1 C2 H2B . . 108.5 ?
C3 C2 H2B . . 108.5 ?
H2A C2 H2B . . 107.5 ?
C4 C3 C2 . . 110.23(19) ?
C4 C3 H3A . . 109.6 ?
C2 C3 H3A . . 109.6 ?
C4 C3 H3B . . 109.6 ?
C2 C3 H3B . . 109.6 ?
H3A C3 H3B . . 108.1 ?
C5 C4 C3 . . 110.94(19) ?
C5 C4 H4A . . 109.5 ?
C3 C4 H4A . . 109.5 ?
C5 C4 H4B . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 108.0 ?
C6 C5 C4 . . 113.35(19) ?
C6 C5 H5A . . 108.9 ?
C4 C5 H5A . . 108.9 ?
C6 C5 H5B . . 108.9 ?
C4 C5 H5B . . 108.9 ?
H5A C5 H5B . . 107.7 ?
C7 C6 C1 . . 118.63(19) ?
C7 C6 C5 . . 121.52(19) ?
C1 C6 C5 . . 119.84(19) ?
C6 C7 C8 . . 118.87(19) ?
C6 C7 C21 . . 120.94(19) ?
C8 C7 C21 . . 120.1(2) ?
C9 C8 C20 . . 118.66(19) ?
C9 C8 C7 . . 123.6(2) ?
C20 C8 C7 . . 117.76(19) ?
C8 C9 C10 . . 122.2(2) ?
C8 C9 H9 . . 118.9 ?
C10 C9 H9 . . 118.9 ?
C9 C10 C18 . . 118.4(2) ?
C9 C10 C11 . . 123.8(2) ?
C18 C10 C11 . . 117.84(19) ?
C12 C11 C10 . . 118.5(2) ?
C12 C11 C27 . . 121.7(2) ?
C10 C11 C27 . . 119.81(19) ?
C11 C12 C17 . . 119.5(2) ?
C11 C12 C13 . . 120.6(2) ?
C17 C12 C13 . . 119.89(19) ?
C12 C13 C14 . . 115.2(2) ?
C12 C13 H13A . . 108.5 ?
C14 C13 H13A . . 108.5 ?
C12 C13 H13B . . 108.5 ?
C14 C13 H13B . . 108.5 ?
H13A C13 H13B . . 107.5 ?
C13 C14 C15 . . 110.5(2) ?
C13 C14 H14A . . 109.5 ?
C15 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
C15 C14 H14B . . 109.5 ?
H14A C14 H14B . . 108.1 ?
C16 C15 C14 . . 108.7(2) ?
C16 C15 H15A . . 110.0 ?
C14 C15 H15A . . 110.0 ?
C16 C15 H15B . . 110.0 ?
C14 C15 H15B . . 110.0 ?
H15A C15 H15B . . 108.3 ?
C17 C16 C15 . . 112.76(19) ?
C17 C16 H16A . . 109.0 ?
C15 C16 H16A . . 109.0 ?
C17 C16 H16B . . 109.0 ?
C15 C16 H16B . . 109.0 ?
H16A C16 H16B . . 107.8 ?
N2 C17 C12 . . 123.6(2) ?
N2 C17 C16 . . 115.4(2) ?
C12 C17 C16 . . 121.0(2) ?
N2 C18 C19 . . 118.07(19) ?
N2 C18 C10 . . 122.1(2) ?
C19 C18 C10 . . 119.85(19) ?
C18 C19 C20 . . 121.2(2) ?
C18 C19 H19 . . 119.4 ?
C20 C19 H19 . . 119.4 ?
N1 C20 C19 . . 117.87(19) ?
N1 C20 C8 . . 122.44(18) ?
C19 C20 C8 . . 119.7(2) ?
C7 C21 C22 . . 112.67(18) ?
C7 C21 H21A . . 109.1 ?
C22 C21 H21A . . 109.1 ?
C7 C21 H21B . . 109.1 ?
C22 C21 H21B . . 109.1 ?
H21A C21 H21B . . 107.8 ?
C23 C22 C21 . . 112.82(19) ?
C23 C22 H22A . . 109.0 ?
C21 C22 H22A . . 109.0 ?
C23 C22 H22B . . 109.0 ?
C21 C22 H22B . . 109.0 ?
H22A C22 H22B . . 107.8 ?
C24 C23 C22 . . 113.9(2) ?
C24 C23 H23A . . 108.8 ?
C22 C23 H23A . . 108.8 ?
C24 C23 H23B . . 108.8 ?
C22 C23 H23B . . 108.8 ?
H23A C23 H23B . . 107.7 ?
C23 C24 C25 . . 113.7(2) ?
C23 C24 H24A . . 108.8 ?
C25 C24 H24A . . 108.8 ?
C23 C24 H24B . . 108.8 ?
C25 C24 H24B . . 108.8 ?
H24A C24 H24B . . 107.7 ?
C26 C25 C24 . . 113.0(2) ?
C26 C25 H25A . . 109.0 ?
C24 C25 H25A . . 109.0 ?
C26 C25 H25B . . 109.0 ?
C24 C25 H25B . . 109.0 ?
H25A C25 H25B . . 107.8 ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C11 C27 C28 . . 114.92(19) ?
C11 C27 H27A . . 108.5 ?
C28 C27 H27A . . 108.5 ?
C11 C27 H27B . . 108.5 ?
C28 C27 H27B . . 108.5 ?
H27A C27 H27B . . 107.5 ?
C29 C28 C27 . . 111.6(2) ?
C29 C28 H28A . . 109.3 ?
C27 C28 H28A . . 109.3 ?
C29 C28 H28B . . 109.3 ?
C27 C28 H28B . . 109.3 ?
H28A C28 H28B . . 108.0 ?
C30 C29 C28 . . 115.7(2) ?
C30 C29 H29A . . 108.3 ?
C28 C29 H29A . . 108.3 ?
C30 C29 H29B . . 108.3 ?
C28 C29 H29B . . 108.3 ?
H29A C29 H29B . . 107.4 ?
C29 C30 C31 . . 114.1(2) ?
C29 C30 H30A . . 108.7 ?
C31 C30 H30A . . 108.7 ?
C29 C30 H30B . . 108.7 ?
C31 C30 H30B . . 108.7 ?
H30A C30 H30B . . 107.6 ?
C32 C31 C30 . . 115.1(3) ?
C32 C31 H31A . . 108.5 ?
C30 C31 H31A . . 108.5 ?
C32 C31 H31B . . 108.5 ?
C30 C31 H31B . . 108.5 ?
H31A C31 H31B . . 107.5 ?
C31 C32 H32A . . 109.5 ?
C31 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C31 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C1 N1 C20 . . 118.08(19) ?
C17 N2 C18 . . 118.47(19) ?

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1583759'
_audit_update_record             
;
2017-11-03 deposited with the CCDC.
2018-01-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        
7,9-dihexyl-5,6,10,11-tetrahydrobenzo[h]benzo[7,8]quinolino[3,2-b]acridine
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H44 N2'
_chemical_formula_weight         552.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8518(19)
_cell_length_b                   12.613(3)
_cell_length_c                   14.689(3)
_cell_angle_alpha                89.365(2)
_cell_angle_beta                 86.918(2)
_cell_angle_gamma                74.577(2)
_cell_volume                     1578.6(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4526
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      20.94

_exptl_crystal_description       parrallelepiped
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_F_000             596
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8100
_exptl_absorpt_correction_T_max  0.8620
_exptl_absorpt_process_details   'sadabs (G.M. Sheldrick)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28454
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_av_R_equivalents  0.0490
_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       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.675
_diffrn_reflns_theta_max         25.420
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5823
_reflns_number_gt                3871
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;           
_vrf_PLAT906_ALERT_3_C

PROBLEM: Large K value in the Analysis of Variance
RESPONSE: The large K values are only in the two highest 
resolution, lowest intensity bins. All other bins hover 
nicely around 1
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0613P)²+0.7456P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5823
_refine_ls_number_parameters     387
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1582
_refine_ls_wR_factor_gt          0.1391
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.2955(3) 0.7773(2) 0.81766(18) 0.0530(7) Uani 1 1 d . . . . .
H1 H 0.251654 0.787956 0.761041 0.064 Uiso 1 1 calc R U . . .
C2 C 0.2249(4) 0.8448(3) 0.8902(2) 0.0715(9) Uani 1 1 d . . . . .
H2 H 0.133616 0.900377 0.882440 0.086 Uiso 1 1 calc R U . . .
C3 C 0.2906(4) 0.8293(3) 0.9742(2) 0.0786(10) Uani 1 1 d . . . . .
H3 H 0.243877 0.875113 1.022768 0.094 Uiso 1 1 calc R U . . .
C4 C 0.4237(4) 0.7470(2) 0.98626(18) 0.0639(8) Uani 1 1 d . . . . .
H4 H 0.466771 0.737427 1.043121 0.077 Uiso 1 1 calc R U . . .
C5 C 0.4958(3) 0.6773(2) 0.91473(16) 0.0457(6) Uani 1 1 d . . . . .
C6 C 0.4314(3) 0.69387(19) 0.82898(15) 0.0391(6) Uani 1 1 d . . . . .
C7 C 0.6427(3) 0.5876(2) 0.92474(17) 0.0523(7) Uani 1 1 d . . . . .
H7A H 0.651926 0.566511 0.988328 0.063 Uiso 1 1 calc R U . . .
H7B H 0.732646 0.614259 0.905750 0.063 Uiso 1 1 calc R U . . .
C8 C 0.6429(3) 0.4878(2) 0.86765(15) 0.0478(6) Uani 1 1 d . . . . .
H8A H 0.743651 0.433861 0.870541 0.057 Uiso 1 1 calc R U . . .
H8B H 0.562691 0.454526 0.892586 0.057 Uiso 1 1 calc R U . . .
C9 C 0.6122(3) 0.51876(18) 0.76912(15) 0.0349(5) Uani 1 1 d . . . . .
C10 C 0.5102(3) 0.62128(18) 0.75212(14) 0.0334(5) Uani 1 1 d . . . . .
C11 C 0.6746(2) 0.44675(17) 0.69546(15) 0.0323(5) Uani 1 1 d . . . . .
C12 C 0.6280(2) 0.48375(17) 0.60874(14) 0.0295(5) Uani 1 1 d . . . . .
C13 C 0.5331(2) 0.59018(17) 0.59834(14) 0.0301(5) Uani 1 1 d . . . . .
C14 C 0.6640(3) 0.41345(18) 0.52339(14) 0.0296(5) Uani 1 1 d . . . . .
C15 C 0.7144(2) 0.47797(17) 0.44516(14) 0.0297(5) Uani 1 1 d . . . . .
C16 C 0.6239(2) 0.58584(17) 0.43573(14) 0.0300(5) Uani 1 1 d . . . . .
C17 C 0.4862(3) 0.62768(18) 0.50328(14) 0.0297(5) Uani 1 1 d . . . . .
C18 C 0.8337(2) 0.43388(18) 0.37915(15) 0.0323(5) Uani 1 1 d . . . . .
C19 C 0.8527(2) 0.50138(19) 0.30512(15) 0.0339(5) Uani 1 1 d . . . . .
C20 C 0.7590(3) 0.60961(19) 0.30356(14) 0.0339(5) Uani 1 1 d . . . . .
C21 C 0.9719(3) 0.4621(2) 0.22670(16) 0.0464(6) Uani 1 1 d . . . . .
H21A H 0.992133 0.383040 0.220102 0.056 Uiso 1 1 calc R U . . .
H21B H 1.069754 0.478204 0.239789 0.056 Uiso 1 1 calc R U . . .
C22 C 0.9135(3) 0.5175(2) 0.13823(17) 0.0547(7) Uani 1 1 d . . . . .
H22A H 0.996676 0.497418 0.090832 0.066 Uiso 1 1 calc R U . . .
H22B H 0.826084 0.491313 0.119899 0.066 Uiso 1 1 calc R U . . .
C23 C 0.8621(3) 0.6401(2) 0.14736(16) 0.0459(6) Uani 1 1 d . . . . .
C24 C 0.7810(3) 0.6847(2) 0.22840(15) 0.0384(6) Uani 1 1 d . . . . .
C25 C 0.7239(3) 0.7977(2) 0.23726(18) 0.0523(7) Uani 1 1 d . . . . .
H25 H 0.668672 0.827551 0.290729 0.063 Uiso 1 1 calc R U . . .
C26 C 0.7483(4) 0.8667(2) 0.1674(2) 0.0659(8) Uani 1 1 d . . . . .
H26 H 0.709155 0.942481 0.173619 0.079 Uiso 1 1 calc R U . . .
C27 C 0.8310(4) 0.8223(3) 0.0883(2) 0.0711(9) Uani 1 1 d . . . . .
H27 H 0.849103 0.868415 0.041501 0.085 Uiso 1 1 calc R U . . .
C28 C 0.8868(4) 0.7104(3) 0.07847(18) 0.0625(8) Uani 1 1 d . . . . .
H28 H 0.941990 0.681325 0.024772 0.075 Uiso 1 1 calc R U . . .
C29 C 0.7824(3) 0.33428(18) 0.71060(16) 0.0385(6) Uani 1 1 d . . . . .
H29A H 0.846907 0.337951 0.761217 0.046 Uiso 1 1 calc R U . . .
H29B H 0.851795 0.312668 0.656727 0.046 Uiso 1 1 calc R U . . .
C30 C 0.6952(3) 0.24681(19) 0.73071(19) 0.0494(7) Uani 1 1 d . . . . .
H30A H 0.621193 0.270834 0.782294 0.059 Uiso 1 1 calc R U . . .
H30B H 0.635431 0.240432 0.678541 0.059 Uiso 1 1 calc R U . . .
C31 C 0.8003(3) 0.1351(2) 0.7514(2) 0.0574(7) Uani 1 1 d . . . . .
H31A H 0.862095 0.141452 0.802684 0.069 Uiso 1 1 calc R U . . .
H31B H 0.872358 0.109770 0.699225 0.069 Uiso 1 1 calc R U . . .
C32 C 0.7090(4) 0.0494(2) 0.7739(2) 0.0687(9) Uani 1 1 d . . . . .
H32A H 0.629066 0.079213 0.821503 0.082 Uiso 1 1 calc R U . . .
H32B H 0.655659 0.038513 0.720247 0.082 Uiso 1 1 calc R U . . .
C33 C 0.8034(5) -0.0581(3) 0.8038(3) 0.0884(11) Uani 1 1 d . . . . .
H33A H 0.856189 -0.047767 0.857889 0.106 Uiso 1 1 calc R U . . .
H33B H 0.883503 -0.088324 0.756466 0.106 Uiso 1 1 calc R U . . .
C34 C 0.7103(6) -0.1399(3) 0.8248(3) 0.1223(17) Uani 1 1 d . . . . .
H34A H 0.779333 -0.207965 0.843820 0.183 Uiso 1 1 calc R U . . .
H34B H 0.632442 -0.111737 0.872805 0.183 Uiso 1 1 calc R U . . .
H34C H 0.659788 -0.152341 0.771266 0.183 Uiso 1 1 calc R U . . .
C35 C 0.9401(3) 0.31968(18) 0.38879(16) 0.0379(6) Uani 1 1 d . . . . .
H35A H 0.970371 0.287085 0.328815 0.045 Uiso 1 1 calc R U . . .
H35B H 0.883967 0.274409 0.422808 0.045 Uiso 1 1 calc R U . . .
C36 C 1.0868(3) 0.3217(2) 0.4377(2) 0.0606(8) Uani 1 1 d . . . . .
H36A H 1.140818 0.368253 0.403640 0.073 Uiso 1 1 calc R U . . .
H36B H 1.055011 0.354859 0.497315 0.073 Uiso 1 1 calc R U . . .
C37 C 1.2009(4) 0.2100(3) 0.4498(2) 0.0734(9) Uani 1 1 d . . . . .
H37A H 1.219610 0.171966 0.391517 0.088 Uiso 1 1 calc R U . . .
H37B H 1.300096 0.220701 0.467025 0.088 Uiso 1 1 calc R U . . .
C38 C 1.1491(4) 0.1390(3) 0.5182(3) 0.0811(10) Uani 1 1 d . . . . .
H38A H 1.051167 0.126444 0.500635 0.097 Uiso 1 1 calc R U . . .
H38B H 1.129308 0.176718 0.576576 0.097 Uiso 1 1 calc R U . . .
C39 C 1.2699(5) 0.0275(3) 0.5290(3) 0.1174(16) Uani 1 1 d D . . . .
H39A H 1.284862 -0.011537 0.471261 0.141 Uiso 1 1 calc R U . . .
H39B H 1.369524 0.040628 0.542453 0.141 Uiso 1 1 calc R U . . .
C40 C 1.2263(7) -0.0443(4) 0.6015(3) 0.152(2) Uani 1 1 d D . . . .
H40A H 1.307397 -0.111946 0.603874 0.228 Uiso 1 1 calc R U . . .
H40B H 1.214094 -0.007378 0.659343 0.228 Uiso 1 1 calc R U . . .
H40C H 1.129298 -0.059626 0.588039 0.228 Uiso 1 1 calc R U . . .
N1 N 0.4738(2) 0.65924(14) 0.66749(12) 0.0333(4) Uani 1 1 d . . . . .
N2 N 0.6463(2) 0.65289(14) 0.36879(12) 0.0332(4) Uani 1 1 d . . . . .
H14 H 0.743(2) 0.3481(16) 0.5316(12) 0.017(5) Uiso 1 1 d . . . . .
H17 H 0.456(2) 0.7054(16) 0.5024(12) 0.017(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.384(4) . ?
C1 C6 1.388(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.382(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.366(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.401(3) . ?
C5 C7 1.492(4) . ?
C6 C10 1.483(3) . ?
C7 C8 1.520(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.515(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.395(3) . ?
C9 C11 1.411(3) . ?
C10 N1 1.351(3) . ?
C11 C12 1.397(3) . ?
C11 C29 1.506(3) . ?
C12 C13 1.393(3) . ?
C12 C14 1.514(3) . ?
C13 N1 1.336(3) . ?
C13 C17 1.513(3) . ?
C14 C15 1.516(3) . ?
C14 C17 1.618(3) 2_666 ?
C14 H14 0.939(19) . ?
C15 C16 1.393(3) . ?
C15 C18 1.398(3) . ?
C16 N2 1.331(3) . ?
C16 C17 1.513(3) . ?
C17 H17 0.945(19) . ?
C18 C19 1.404(3) . ?
C18 C35 1.507(3) . ?
C19 C20 1.397(3) . ?
C19 C21 1.513(3) . ?
C20 N2 1.353(3) . ?
C20 C24 1.486(3) . ?
C21 C22 1.518(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.496(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C28 1.385(4) . ?
C23 C24 1.399(3) . ?
C24 C25 1.385(3) . ?
C25 C26 1.383(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.379(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.373(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.524(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.506(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.536(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.468(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.502(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.523(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.515(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.474(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.536(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.492(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.3(3) . . ?
C2 C1 H1 119.8 . . ?
C6 C1 H1 119.8 . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.9(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 118.9(3) . . ?
C4 C5 C7 122.6(2) . . ?
C6 C5 C7 118.5(2) . . ?
C1 C6 C5 119.6(2) . . ?
C1 C6 C10 121.4(2) . . ?
C5 C6 C10 119.0(2) . . ?
C5 C7 C8 111.1(2) . . ?
C5 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
C5 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C9 C8 C7 111.4(2) . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C11 119.3(2) . . ?
C10 C9 C8 117.5(2) . . ?
C11 C9 C8 123.1(2) . . ?
N1 C10 C9 123.5(2) . . ?
N1 C10 C6 116.3(2) . . ?
C9 C10 C6 120.2(2) . . ?
C12 C11 C9 116.8(2) . . ?
C12 C11 C29 122.0(2) . . ?
C9 C11 C29 121.2(2) . . ?
C13 C12 C11 119.46(19) . . ?
C13 C12 C14 115.82(19) . . ?
C11 C12 C14 124.59(19) . . ?
N1 C13 C12 124.2(2) . . ?
N1 C13 C17 117.78(19) . . ?
C12 C13 C17 117.95(19) . . ?
C12 C14 C15 109.75(18) . . ?
C12 C14 C17 111.32(16) . 2_666 ?
C15 C14 C17 110.00(17) . 2_666 ?
C12 C14 H14 112.1(11) . . ?
C15 C14 H14 109.4(11) . . ?
C17 C14 H14 104.1(11) 2_666 . ?
C16 C15 C18 119.12(19) . . ?
C16 C15 C14 115.96(19) . . ?
C18 C15 C14 124.66(19) . . ?
N2 C16 C15 124.3(2) . . ?
N2 C16 C17 117.78(18) . . ?
C15 C16 C17 117.84(18) . . ?
C16 C17 C13 109.78(17) . . ?
C16 C17 C14 111.24(17) . 2_666 ?
C13 C17 C14 110.53(17) . 2_666 ?
C16 C17 H17 109.5(11) . . ?
C13 C17 H17 108.7(11) . . ?
C14 C17 H17 107.1(11) 2_666 . ?
C15 C18 C19 117.3(2) . . ?
C15 C18 C35 121.1(2) . . ?
C19 C18 C35 121.58(19) . . ?
C20 C19 C18 119.0(2) . . ?
C20 C19 C21 118.3(2) . . ?
C18 C19 C21 122.7(2) . . ?
N2 C20 C19 123.4(2) . . ?
N2 C20 C24 116.1(2) . . ?
C19 C20 C24 120.4(2) . . ?
C19 C21 C22 111.1(2) . . ?
C19 C21 H21A 109.4 . . ?
C22 C21 H21A 109.4 . . ?
C19 C21 H21B 109.4 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C23 C22 C21 112.0(2) . . ?
C23 C22 H22A 109.2 . . ?
C21 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C28 C23 C24 119.0(3) . . ?
C28 C23 C22 123.0(2) . . ?
C24 C23 C22 117.9(2) . . ?
C25 C24 C23 119.5(2) . . ?
C25 C24 C20 121.4(2) . . ?
C23 C24 C20 119.1(2) . . ?
C26 C25 C24 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C27 C26 C25 119.6(3) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C23 120.9(3) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?
C11 C29 C30 113.2(2) . . ?
C11 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
C11 C29 H29B 108.9 . . ?
C30 C29 H29B 108.9 . . ?
H29A C29 H29B 107.8 . . ?
C31 C30 C29 114.0(2) . . ?
C31 C30 H30A 108.7 . . ?
C29 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
C29 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C30 C31 C32 112.9(2) . . ?
C30 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
C30 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C33 C32 C31 115.6(3) . . ?
C33 C32 H32A 108.4 . . ?
C31 C32 H32A 108.4 . . ?
C33 C32 H32B 108.4 . . ?
C31 C32 H32B 108.4 . . ?
H32A C32 H32B 107.5 . . ?
C32 C33 C34 114.1(3) . . ?
C32 C33 H33A 108.7 . . ?
C34 C33 H33A 108.7 . . ?
C32 C33 H33B 108.7 . . ?
C34 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C35 C36 111.26(19) . . ?
C18 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
C18 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108.0 . . ?
C37 C36 C35 114.7(2) . . ?
C37 C36 H36A 108.6 . . ?
C35 C36 H36A 108.6 . . ?
C37 C36 H36B 108.6 . . ?
C35 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
C38 C37 C36 114.9(3) . . ?
C38 C37 H37A 108.5 . . ?
C36 C37 H37A 108.5 . . ?
C38 C37 H37B 108.5 . . ?
C36 C37 H37B 108.5 . . ?
H37A C37 H37B 107.5 . . ?
C37 C38 C39 112.9(3) . . ?
C37 C38 H38A 109.0 . . ?
C39 C38 H38A 109.0 . . ?
C37 C38 H38B 109.0 . . ?
C39 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
C40 C39 C38 114.6(4) . . ?
C40 C39 H39A 108.6 . . ?
C38 C39 H39A 108.6 . . ?
C40 C39 H39B 108.6 . . ?
C38 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C13 N1 C10 116.55(19) . . ?
C16 N2 C20 116.65(19) . . ?

_refine_diff_density_max         0.291
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.039

