# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_PMJ6_0m_a_a
_database_code_depnum_ccdc_archive 'CCDC 1478518'
_audit_update_record             
;
2016-05-06 deposited with the CCDC.
2017-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Bis-viologen Naphthalenediimide'
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H50 N6 O4, 2(C8H10), 4(PF6)'
_chemical_formula_sum            'C72 H70 F24 N6 O4 P4'
_chemical_formula_weight         1663.22

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.1462(6)
_cell_length_b                   25.7133(16)
_cell_length_c                   14.7858(10)
_cell_angle_alpha                90
_cell_angle_beta                 108.371(3)
_cell_angle_gamma                90
_cell_volume                     3660.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    104(2)
_cell_measurement_reflns_used    9921
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      27.94

_exptl_crystal_description       'rectangular - sheet'
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_F_000             1704
_exptl_transmission_factor_min   0.929
_exptl_transmission_factor_max   0.993
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.218
_shelx_estimated_absorpt_T_min   0.929
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      104(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74141
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.148
_diffrn_reflns_theta_max         28.383
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9119
_reflns_number_gt                6247
_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          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.7072P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9199
_refine_ls_number_parameters     499
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0665
_refine_ls_wR_factor_ref         0.2001
_refine_ls_wR_factor_gt          0.1811
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_restrained_S_all      1.239
_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
P1 P 0.70765(7) 0.40166(3) 0.40649(5) 0.01696(18) Uani 1 1 d . . . . .
P2 P 0.86296(10) 0.47618(4) 0.78267(11) 0.0635(4) Uani 1 1 d . . . . .
F1 F 0.83554(17) 0.37789(7) 0.48905(12) 0.0268(4) Uani 1 1 d . . . . .
F4 F 0.76977(17) 0.37800(7) 0.32825(12) 0.0267(4) Uani 1 1 d . . . . .
F6 F 0.62055(17) 0.34958(6) 0.40320(12) 0.0253(4) Uani 1 1 d . . . . .
F5 F 0.79501(16) 0.45397(6) 0.40808(13) 0.0285(4) Uani 1 1 d . . . . .
F3 F 0.57999(16) 0.42574(7) 0.32279(13) 0.0285(4) Uani 1 1 d . . . . .
F2 F 0.64471(18) 0.42604(7) 0.48299(13) 0.0343(5) Uani 1 1 d . . . . .
O2 O 0.20208(19) 0.61542(7) -0.11128(13) 0.0176(4) Uani 1 1 d . . . . .
O1 O 0.4960(2) 0.62042(7) 0.19079(12) 0.0183(4) Uani 1 1 d . . . . .
N2 N 0.6559(2) 0.53942(8) 0.26939(14) 0.0108(4) Uani 1 1 d . . . . .
N1 N 0.3478(2) 0.61782(8) 0.04022(15) 0.0122(4) Uani 1 1 d . . . . .
N3 N 0.8493(2) 0.63094(8) 0.73612(14) 0.0125(4) Uani 1 1 d . . . . .
F9 F 0.7462(2) 0.51762(9) 0.7353(2) 0.0763(9) Uani 1 1 d . . . . .
C15 C 0.6010(3) 0.55647(9) 0.40961(17) 0.0120(5) Uani 1 1 d . . . . .
H15 H 0.5365 0.5553 0.4443 0.014 Uiso 1 1 calc R U . . .
C3 C 0.6133(3) 0.52046(9) 0.17199(17) 0.0123(5) Uani 1 1 d . . . . .
C17 C 0.7737(3) 0.59779(9) 0.55018(17) 0.0121(5) Uani 1 1 d . . . . .
C6 C 0.2950(3) 0.59501(9) -0.04862(17) 0.0120(5) Uani 1 1 d . . . . .
F12 F 0.7638(3) 0.43129(9) 0.7241(2) 0.0790(9) Uani 1 1 d . . . . .
C13 C 0.8260(3) 0.57784(10) 0.39904(17) 0.0139(5) Uani 1 1 d . . . . .
H13 H 0.9169 0.5915 0.4264 0.017 Uiso 1 1 calc R U . . .
C1 C 0.6392(3) 0.45426(9) 0.06476(17) 0.0122(5) Uani 1 1 d . . . . .
C20 C 0.7173(3) 0.63653(9) 0.68012(18) 0.0137(5) Uani 1 1 d . . . . .
H20 H 0.6510 0.6518 0.7053 0.016 Uiso 1 1 calc R U . . .
C12 C 0.7854(3) 0.55848(10) 0.30784(18) 0.0136(5) Uani 1 1 d . . . . .
H12 H 0.8483 0.5585 0.2720 0.016 Uiso 1 1 calc R U . . .
C18 C 0.9099(3) 0.59352(10) 0.60924(18) 0.0151(5) Uani 1 1 d . . . . .
H18 H 0.9787 0.5790 0.5855 0.018 Uiso 1 1 calc R U . . .
C5 C 0.5326(3) 0.47742(9) -0.00900(17) 0.0111(5) Uani 1 1 d . . . . .
C14 C 0.7328(3) 0.57733(9) 0.45140(17) 0.0109(5) Uani 1 1 d . . . . .
C2 C 0.6789(3) 0.47540(9) 0.15457(17) 0.0126(5) Uani 1 1 d . . . . .
H2 H 0.7505 0.4596 0.2046 0.015 Uiso 1 1 calc R U . . .
C7 C 0.4524(3) 0.59668(9) 0.11664(17) 0.0122(5) Uani 1 1 d . . . . .
C19 C 0.9452(3) 0.61020(10) 0.70187(18) 0.0148(5) Uani 1 1 d . . . . .
H19 H 1.0384 0.6070 0.7422 0.018 Uiso 1 1 calc R U . . .
C16 C 0.5643(3) 0.53760(9) 0.31836(18) 0.0125(5) Uani 1 1 d . . . . .
H16 H 0.4745 0.5233 0.2897 0.015 Uiso 1 1 calc R U . . .
C21 C 0.6769(3) 0.62031(10) 0.58680(18) 0.0143(5) Uani 1 1 d . . . . .
H21 H 0.5833 0.6245 0.5476 0.017 Uiso 1 1 calc R U . . .
C4 C 0.5102(3) 0.54541(9) 0.10161(17) 0.0121(5) Uani 1 1 d . . . . .
C8 C 0.2956(3) 0.67004(9) 0.05455(18) 0.0138(5) Uani 1 1 d . . . . .
H8A H 0.2620 0.6880 -0.0078 0.017 Uiso 1 1 calc R U . . .
H8B H 0.3736 0.6907 0.0962 0.017 Uiso 1 1 calc R U . . .
C23 C 0.9097(3) 0.70626(10) 0.84606(17) 0.0142(5) Uani 1 1 d . . . . .
F7 F 0.9822(3) 0.43488(11) 0.8262(3) 0.0937(11) Uani 1 1 d . . . . .
C22 C 0.8905(3) 0.64783(10) 0.83810(17) 0.0153(5) Uani 1 1 d . . . . .
H22A H 0.9783 0.6305 0.8745 0.018 Uiso 1 1 calc R U . . .
H22B H 0.8179 0.6373 0.8661 0.018 Uiso 1 1 calc R U . . .
F10 F 0.9236(3) 0.48488(11) 0.6959(3) 0.0926(11) Uani 1 1 d . . . . .
F11 F 0.9598(3) 0.52201(11) 0.8411(2) 0.0927(11) Uani 1 1 d . . . . .
C9 C 0.1795(3) 0.66887(10) 0.09836(19) 0.0172(6) Uani 1 1 d . . . . .
H9A H 0.2096 0.6491 0.1589 0.021 Uiso 1 1 calc R U . . .
H9B H 0.0973 0.6512 0.0545 0.021 Uiso 1 1 calc R U . . .
C26 C 0.9372(3) 0.81342(11) 0.8560(2) 0.0242(6) Uani 1 1 d . . . . .
H26 H 0.9453 0.8502 0.8581 0.029 Uiso 1 1 calc R U . . .
C24 C 1.0171(3) 0.73016(11) 0.8217(2) 0.0193(6) Uani 1 1 d . . . . .
H24 H 1.0813 0.7097 0.8021 0.023 Uiso 1 1 calc R U . . .
C10 C 0.1414(3) 0.72436(10) 0.1172(2) 0.0210(6) Uani 1 1 d . . . . .
H10A H 0.2236 0.7414 0.1621 0.025 Uiso 1 1 calc R U . . .
H10B H 0.1152 0.7442 0.0568 0.025 Uiso 1 1 calc R U . . .
F8 F 0.8025(3) 0.46639(12) 0.8661(3) 0.0995(11) Uani 1 1 d . . . . .
C27 C 0.8336(3) 0.78975(11) 0.8827(2) 0.0256(7) Uani 1 1 d . . . . .
H27 H 0.7719 0.8101 0.9048 0.031 Uiso 1 1 calc R U . . .
C28 C 0.8197(3) 0.73617(11) 0.8772(2) 0.0220(6) Uani 1 1 d . . . . .
H28 H 0.7475 0.7199 0.8950 0.026 Uiso 1 1 calc R U . . .
C25 C 1.0299(3) 0.78385(11) 0.8260(2) 0.0240(6) Uani 1 1 d . . . . .
H25 H 1.1020 0.8003 0.8084 0.029 Uiso 1 1 calc R U . . .
C30 C 0.3901(4) 0.29479(16) -0.0291(2) 0.0389(9) Uani 1 1 d . . . . .
C11 C 0.0227(3) 0.72600(13) 0.1583(3) 0.0329(8) Uani 1 1 d . . . . .
H11A H -0.0605 0.7110 0.1124 0.049 Uiso 1 1 calc R U . . .
H11B H 0.0043 0.7621 0.1715 0.049 Uiso 1 1 calc R U . . .
H11C H 0.0474 0.7059 0.2176 0.049 Uiso 1 1 calc R U . . .
C29 C 0.3604(4) 0.25464(15) -0.1052(3) 0.0445(10) Uani 1 1 d . . . . .
H29A H 0.4480 0.2418 -0.1115 0.067 Uiso 1 1 calc R U . . .
H29B H 0.3041 0.2699 -0.1657 0.067 Uiso 1 1 calc R U . . .
H29C H 0.3096 0.2257 -0.0884 0.067 Uiso 1 1 calc R U . . .
C34 C 0.5024(5) 0.3316(3) 0.1307(3) 0.085(2) Uani 1 1 d . . . . .
H34 H 0.5682 0.3296 0.1927 0.102 Uiso 1 1 calc R U . . .
C31 C 0.3166(5) 0.34180(16) -0.0472(3) 0.0546(12) Uani 1 1 d . . . . .
H31 H 0.2528 0.3468 -0.1092 0.066 Uiso 1 1 calc R U . . .
C33 C 0.4205(7) 0.3743(3) 0.1015(5) 0.0793(19) Uani 1 1 d . . . . .
H33 H 0.4300 0.4018 0.1460 0.095 Uiso 1 1 calc R U . . .
C35 C 0.4836(5) 0.2877(2) 0.0599(3) 0.0708(16) Uani 1 1 d . . . . .
C36 C 0.5635(6) 0.2385(3) 0.0850(5) 0.115(3) Uani 1 1 d . . . . .
H36A H 0.5012 0.2103 0.0902 0.172 Uiso 1 1 calc R U . . .
H36B H 0.6371 0.2427 0.1461 0.172 Uiso 1 1 calc R U . . .
H36C H 0.6051 0.2299 0.0354 0.172 Uiso 1 1 calc R U . . .
C32 C 0.3295(7) 0.3804(2) 0.0165(5) 0.084(2) Uani 1 1 d . . . . .
H32 H 0.2745 0.4110 0.0005 0.101 Uiso 1 1 calc R U . . .


_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
P1 F2 1.5922(18) . ?
P1 F1 1.5966(17) . ?
P1 F6 1.5968(17) . ?
P1 F4 1.6017(17) . ?
P1 F5 1.6069(17) . ?
P1 F3 1.6070(17) . ?
P2 F8 1.562(3) . ?
P2 F9 1.584(2) . ?
P2 F7 1.586(3) . ?
P2 F12 1.595(3) . ?
P2 F11 1.602(3) . ?
P2 F10 1.604(3) . ?
O2 C6 1.213(3) . ?
O1 C7 1.210(3) . ?
N2 C16 1.347(3) . ?
N2 C12 1.349(3) . ?
N2 C3 1.451(3) . ?
N1 C6 1.383(3) . ?
N1 C7 1.394(3) . ?
N1 C8 1.483(3) . ?
N3 C19 1.340(3) . ?
N3 C20 1.342(3) . ?
N3 C22 1.497(3) . ?
C15 C16 1.370(3) . ?
C15 C14 1.392(3) . ?
C15 H15 0.9500 . ?
C3 C4 1.379(3) . ?
C3 C2 1.400(3) . ?
C17 C18 1.387(4) . ?
C17 C21 1.388(4) . ?
C17 C14 1.483(3) . ?
C6 C1 1.486(3) 3_665 ?
C13 C12 1.373(3) . ?
C13 C14 1.399(3) . ?
C13 H13 0.9500 . ?
C1 C2 1.373(3) . ?
C1 C5 1.403(3) . ?
C1 C6 1.486(3) 3_665 ?
C20 C21 1.374(3) . ?
C20 H20 0.9500 . ?
C12 H12 0.9500 . ?
C18 C19 1.371(4) . ?
C18 H18 0.9500 . ?
C5 C5 1.403(5) 3_665 ?
C5 C4 1.426(3) 3_665 ?
C2 H2 0.9500 . ?
C7 C4 1.488(3) . ?
C19 H19 0.9500 . ?
C16 H16 0.9500 . ?
C21 H21 0.9500 . ?
C4 C5 1.426(3) 3_665 ?
C8 C9 1.513(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C23 C28 1.380(4) . ?
C23 C24 1.393(4) . ?
C23 C22 1.515(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C9 C10 1.527(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C26 C27 1.376(4) . ?
C26 C25 1.387(4) . ?
C26 H26 0.9500 . ?
C24 C25 1.386(4) . ?
C24 H24 0.9500 . ?
C10 C11 1.510(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C27 C28 1.385(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C25 H25 0.9500 . ?
C30 C35 1.370(6) . ?
C30 C31 1.401(6) . ?
C30 C29 1.486(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C34 C33 1.362(8) . ?
C34 C35 1.511(8) . ?
C34 H34 0.9500 . ?
C31 C32 1.346(6) . ?
C31 H31 0.9500 . ?
C33 C32 1.314(8) . ?
C33 H33 0.9500 . ?
C35 C36 1.485(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C32 H32 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F2 P1 F1 91.08(10) . . ?
F2 P1 F6 90.56(9) . . ?
F1 P1 F6 90.62(9) . . ?
F2 P1 F4 178.96(11) . . ?
F1 P1 F4 89.82(9) . . ?
F6 P1 F4 89.96(9) . . ?
F2 P1 F5 90.17(10) . . ?
F1 P1 F5 89.87(9) . . ?
F6 P1 F5 179.11(11) . . ?
F4 P1 F5 89.29(9) . . ?
F2 P1 F3 89.38(10) . . ?
F1 P1 F3 179.41(10) . . ?
F6 P1 F3 89.75(9) . . ?
F4 P1 F3 89.72(10) . . ?
F5 P1 F3 89.76(9) . . ?
F8 P2 F9 91.86(17) . . ?
F8 P2 F7 90.62(18) . . ?
F9 P2 F7 177.51(19) . . ?
F8 P2 F12 88.52(17) . . ?
F9 P2 F12 89.46(14) . . ?
F7 P2 F12 90.35(16) . . ?
F8 P2 F11 91.13(19) . . ?
F9 P2 F11 89.42(16) . . ?
F7 P2 F11 90.78(17) . . ?
F12 P2 F11 178.82(17) . . ?
F8 P2 F10 178.6(2) . . ?
F9 P2 F10 88.52(15) . . ?
F7 P2 F10 88.99(17) . . ?
F12 P2 F10 90.15(19) . . ?
F11 P2 F10 90.21(18) . . ?
C16 N2 C12 122.1(2) . . ?
C16 N2 C3 118.8(2) . . ?
C12 N2 C3 119.1(2) . . ?
C6 N1 C7 125.0(2) . . ?
C6 N1 C8 118.1(2) . . ?
C7 N1 C8 116.90(19) . . ?
C19 N3 C20 120.8(2) . . ?
C19 N3 C22 119.4(2) . . ?
C20 N3 C22 119.8(2) . . ?
C16 C15 C14 119.9(2) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C4 C3 C2 122.5(2) . . ?
C4 C3 N2 120.7(2) . . ?
C2 C3 N2 116.8(2) . . ?
C18 C17 C21 118.3(2) . . ?
C18 C17 C14 120.4(2) . . ?
C21 C17 C14 121.3(2) . . ?
O2 C6 N1 121.2(2) . . ?
O2 C6 C1 121.8(2) . 3_665 ?
N1 C6 C1 117.0(2) . 3_665 ?
C12 C13 C14 119.6(2) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C2 C1 C5 120.2(2) . . ?
C2 C1 C6 118.9(2) . 3_665 ?
C5 C1 C6 120.8(2) . 3_665 ?
N3 C20 C21 120.7(2) . . ?
N3 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
N2 C12 C13 119.8(2) . . ?
N2 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C5 C5 C1 119.9(3) 3_665 . ?
C5 C5 C4 120.2(3) 3_665 3_665 ?
C1 C5 C4 119.9(2) . 3_665 ?
C15 C14 C13 118.7(2) . . ?
C15 C14 C17 120.4(2) . . ?
C13 C14 C17 120.9(2) . . ?
C1 C2 C3 119.6(2) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
O1 C7 N1 120.4(2) . . ?
O1 C7 C4 122.2(2) . . ?
N1 C7 C4 117.4(2) . . ?
N3 C19 C18 120.7(2) . . ?
N3 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
N2 C16 C15 119.9(2) . . ?
N2 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C20 C21 C17 119.6(2) . . ?
C20 C21 H21 120.2 . . ?
C17 C21 H21 120.2 . . ?
C3 C4 C5 117.5(2) . 3_665 ?
C3 C4 C7 122.7(2) . . ?
C5 C4 C7 119.5(2) 3_665 . ?
N1 C8 C9 113.9(2) . . ?
N1 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
N1 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C28 C23 C24 119.6(2) . . ?
C28 C23 C22 119.7(2) . . ?
C24 C23 C22 120.6(2) . . ?
N3 C22 C23 110.8(2) . . ?
N3 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C8 C9 C10 109.6(2) . . ?
C8 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C11 C10 C9 112.3(2) . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10A 109.1 . . ?
C11 C10 H10B 109.1 . . ?
C9 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
C26 C27 C28 119.8(3) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C23 C28 C27 120.5(3) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C35 C30 C31 117.7(4) . . ?
C35 C30 C29 123.2(4) . . ?
C31 C30 C29 119.1(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C33 C34 C35 116.8(5) . . ?
C33 C34 H34 121.6 . . ?
C35 C34 H34 121.6 . . ?
C32 C31 C30 125.0(5) . . ?
C32 C31 H31 117.5 . . ?
C30 C31 H31 117.5 . . ?
C32 C33 C34 125.1(6) . . ?
C32 C33 H33 117.5 . . ?
C34 C33 H33 117.5 . . ?
C30 C35 C36 120.8(5) . . ?
C30 C35 C34 117.6(6) . . ?
C36 C35 C34 121.6(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C32 C31 117.7(7) . . ?
C33 C32 H32 121.1 . . ?
C31 C32 H32 121.1 . . ?

_refine_diff_density_max         1.813
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.087

_shelxl_version_number           2014-3



#;
# ?
#;


#===END
_exptl_crystal_recrystallization_method 'Vaporization of two solvent mixture'
_chemical_properties_physical    'No sensitivity'
_exptl_crystal_preparation       'Electron reservior system'
