# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_ydkr
_database_code_depnum_ccdc_archive 'CCDC 1479829'
_audit_update_record             
;
2016-05-14 deposited with the CCDC.
2016-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        1,4-bis(4,2':6'4''-terpyridin-4'-yl)benzene
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H24 N6'
_chemical_formula_sum            'C36 H24 N6'
_chemical_formula_weight         540.61

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   7.5568(5)
_cell_length_b                   32.8316(17)
_cell_length_c                   10.9474(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.928(3)
_cell_angle_gamma                90
_cell_volume                     2553.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    93
_cell_measurement_reflns_used    7185
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      30.4

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             1128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.086
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD area detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            31257
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.175
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5821
_reflns_number_gt                5293
_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       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_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)+(0.0775P)²+0.6629P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5821
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1279
_refine_ls_wR_factor_gt          0.1237
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_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
N1 N 0.61359(15) 0.13288(3) 0.51456(10) 0.0217(2) Uani 1 1 d . . . . .
N2 N 0.35700(13) 0.25079(3) 0.20460(9) 0.0163(2) Uani 1 1 d . . . . .
N3 N -0.10031(15) 0.28272(3) -0.24482(10) 0.0221(2) Uani 1 1 d . . . . .
N4 N 0.77642(14) 0.51313(3) -0.19920(9) 0.0194(2) Uani 1 1 d . . . . .
N5 N 0.80222(13) 0.54113(3) 0.25832(9) 0.0162(2) Uani 1 1 d . . . . .
N6 N 0.99202(14) 0.65048(3) 0.60445(9) 0.0200(2) Uani 1 1 d . . . . .
C1 C 0.69415(18) 0.16742(4) 0.57351(11) 0.0217(2) Uani 1 1 d . . . . .
H1 H 0.7814 0.1654 0.6595 0.026 Uiso 1 1 calc R U . . .
C2 C 0.65855(17) 0.20579(3) 0.51724(11) 0.0197(2) Uani 1 1 d . . . . .
H2 H 0.7210 0.2290 0.5640 0.024 Uiso 1 1 calc R U . . .
C3 C 0.52988(16) 0.20996(3) 0.39103(10) 0.0157(2) Uani 1 1 d . . . . .
C4 C 0.44527(16) 0.17429(3) 0.32817(11) 0.0178(2) Uani 1 1 d . . . . .
H4 H 0.3576 0.1754 0.2421 0.021 Uiso 1 1 calc R U . . .
C5 C 0.49050(17) 0.13728(3) 0.39269(11) 0.0195(2) Uani 1 1 d . . . . .
H5 H 0.4308 0.1135 0.3481 0.023 Uiso 1 1 calc R U . . .
C6 C 0.47843(16) 0.25060(3) 0.32794(11) 0.0160(2) Uani 1 1 d . . . . .
C7 C 0.54602(16) 0.28630(3) 0.39712(10) 0.0168(2) Uani 1 1 d . . . . .
H7 H 0.6315 0.2850 0.4839 0.020 Uiso 1 1 calc R U . . .
C8 C 0.48718(16) 0.32387(3) 0.33794(10) 0.0159(2) Uani 1 1 d . . . . .
C9 C 0.36269(16) 0.32396(3) 0.21025(10) 0.0168(2) Uani 1 1 d . . . . .
H9 H 0.3211 0.3490 0.1663 0.020 Uiso 1 1 calc R U . . .
C10 C 0.29956(16) 0.28706(3) 0.14730(10) 0.0160(2) Uani 1 1 d . . . . .
C11 C 0.16049(16) 0.28603(3) 0.01251(10) 0.0163(2) Uani 1 1 d . . . . .
C12 C 0.06617(17) 0.32085(3) -0.05133(11) 0.0200(2) Uani 1 1 d . . . . .
H12 H 0.0888 0.3465 -0.0087 0.024 Uiso 1 1 calc R U . . .
C13 C -0.06048(17) 0.31767(4) -0.17729(11) 0.0206(2) Uani 1 1 d . . . . .
H13 H -0.1228 0.3417 -0.2182 0.025 Uiso 1 1 calc R U . . .
C14 C -0.01087(18) 0.24953(4) -0.18245(11) 0.0231(3) Uani 1 1 d . . . . .
H14 H -0.0370 0.2243 -0.2274 0.028 Uiso 1 1 calc R U . . .
C15 C 0.11772(17) 0.24958(3) -0.05626(11) 0.0202(2) Uani 1 1 d . . . . .
H15 H 0.1759 0.2249 -0.0174 0.024 Uiso 1 1 calc R U . . .
C16 C 0.54561(15) 0.36242(3) 0.41133(10) 0.0158(2) Uani 1 1 d . . . . .
C17 C 0.54850(16) 0.36434(3) 0.53949(11) 0.0176(2) Uani 1 1 d . . . . .
H17 H 0.5209 0.3408 0.5801 0.021 Uiso 1 1 calc R U . . .
C18 C 0.59177(17) 0.40081(3) 0.60720(11) 0.0192(2) Uani 1 1 d . . . . .
H18 H 0.5909 0.4023 0.6937 0.023 Uiso 1 1 calc R U . . .
C19 C 0.63634(16) 0.43512(3) 0.54955(10) 0.0173(2) Uani 1 1 d . . . . .
H19 H 0.6644 0.4600 0.5968 0.021 Uiso 1 1 calc R U . . .
C20 C 0.64053(15) 0.43368(3) 0.42241(10) 0.0152(2) Uani 1 1 d . . . . .
C21 C 0.59235(15) 0.39696(3) 0.35402(10) 0.0158(2) Uani 1 1 d . . . . .
H21 H 0.5914 0.3955 0.2671 0.019 Uiso 1 1 calc R U . . .
C22 C 0.69703(15) 0.47044(3) 0.36470(10) 0.0150(2) Uani 1 1 d . . . . .
C23 C 0.75497(15) 0.50594(3) 0.43742(10) 0.0168(2) Uani 1 1 d . . . . .
H23 H 0.7595 0.5068 0.5252 0.020 Uiso 1 1 calc R U . . .
C24 C 0.80635(15) 0.54026(3) 0.38213(10) 0.0152(2) Uani 1 1 d . . . . .
C25 C 0.74968(15) 0.50671(3) 0.18809(10) 0.0152(2) Uani 1 1 d . . . . .
C26 C 0.69739(15) 0.47120(3) 0.23679(10) 0.0158(2) Uani 1 1 d . . . . .
H26 H 0.6622 0.4476 0.1836 0.019 Uiso 1 1 calc R U . . .
C27 C 0.75281(15) 0.50859(3) 0.05280(10) 0.0160(2) Uani 1 1 d . . . . .
C28 C 0.74848(16) 0.54599(3) -0.00931(11) 0.0182(2) Uani 1 1 d . . . . .
H28 H 0.7386 0.5707 0.0329 0.022 Uiso 1 1 calc R U . . .
C29 C 0.75876(16) 0.54648(4) -0.13333(11) 0.0192(2) Uani 1 1 d . . . . .
H29 H 0.7529 0.5722 -0.1745 0.023 Uiso 1 1 calc R U . . .
C30 C 0.78125(17) 0.47757(4) -0.13815(11) 0.0202(2) Uani 1 1 d . . . . .
H30 H 0.7954 0.4534 -0.1817 0.024 Uiso 1 1 calc R U . . .
C31 C 0.76693(16) 0.47359(3) -0.01541(10) 0.0183(2) Uani 1 1 d . . . . .
H31 H 0.7668 0.4474 0.0214 0.022 Uiso 1 1 calc R U . . .
C32 C 0.87066(15) 0.57815(3) 0.45970(10) 0.0153(2) Uani 1 1 d . . . . .
C33 C 0.88532(16) 0.58066(3) 0.59039(11) 0.0178(2) Uani 1 1 d . . . . .
H33 H 0.8543 0.5580 0.6330 0.021 Uiso 1 1 calc R U . . .
C34 C 0.94603(16) 0.61689(3) 0.65662(11) 0.0191(2) Uani 1 1 d . . . . .
H34 H 0.9557 0.6180 0.7454 0.023 Uiso 1 1 calc R U . . .
C35 C 0.97862(17) 0.64755(3) 0.47910(11) 0.0190(2) Uani 1 1 d . . . . .
H35 H 1.0110 0.6707 0.4393 0.023 Uiso 1 1 calc R U . . .
C36 C 0.92042(16) 0.61271(3) 0.40434(10) 0.0176(2) Uani 1 1 d . . . . .
H36 H 0.9145 0.6124 0.3163 0.021 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
N1 C1 1.3436(15) . ?
N1 C5 1.3491(15) . ?
N2 C10 1.3470(14) . ?
N2 C6 1.3493(14) . ?
N3 C14 1.3402(16) . ?
N3 C13 1.3422(15) . ?
N4 C30 1.3395(15) . ?
N4 C29 1.3426(15) . ?
N5 C24 1.3453(13) . ?
N5 C25 1.3482(14) . ?
N6 C34 1.3412(15) . ?
N6 C35 1.3445(14) . ?
C1 C2 1.3879(16) . ?
C1 H1 0.9500 . ?
C2 C3 1.3991(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.3979(15) . ?
C3 C6 1.4919(15) . ?
C4 C5 1.3884(15) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.3944(15) . ?
C7 C8 1.3939(15) . ?
C7 H7 0.9500 . ?
C8 C9 1.3938(15) . ?
C8 C16 1.4833(14) . ?
C9 C10 1.3950(15) . ?
C9 H9 0.9500 . ?
C10 C11 1.4919(15) . ?
C11 C15 1.3918(15) . ?
C11 C12 1.4014(15) . ?
C12 C13 1.3888(16) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.3920(16) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.3972(15) . ?
C16 C21 1.3982(15) . ?
C17 C18 1.3873(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.3879(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.4038(14) . ?
C19 H19 0.9500 . ?
C20 C21 1.4002(15) . ?
C20 C22 1.4908(15) . ?
C21 H21 0.9500 . ?
C22 C23 1.3950(15) . ?
C22 C26 1.4014(14) . ?
C23 C24 1.3953(15) . ?
C23 H23 0.9500 . ?
C24 C32 1.4913(14) . ?
C25 C26 1.3938(15) . ?
C25 C27 1.4906(14) . ?
C26 H26 0.9500 . ?
C27 C31 1.3944(15) . ?
C27 C28 1.3985(15) . ?
C28 C29 1.3863(15) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.3905(15) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C36 1.3967(15) . ?
C32 C33 1.3993(15) . ?
C33 C34 1.3871(15) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.3880(15) . ?
C35 H35 0.9500 . ?
C36 H36 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
C1 N1 C5 115.56(10) . . ?
C10 N2 C6 118.12(9) . . ?
C14 N3 C13 115.78(10) . . ?
C30 N4 C29 115.70(9) . . ?
C24 N5 C25 117.26(9) . . ?
C34 N6 C35 115.80(9) . . ?
N1 C1 C2 124.43(10) . . ?
N1 C1 H1 117.8 . . ?
C2 C1 H1 117.8 . . ?
C1 C2 C3 119.44(10) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 116.84(10) . . ?
C4 C3 C6 121.21(10) . . ?
C2 C3 C6 121.90(10) . . ?
C5 C4 C3 119.39(10) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 124.34(10) . . ?
N1 C5 H5 117.8 . . ?
C4 C5 H5 117.8 . . ?
N2 C6 C7 122.54(10) . . ?
N2 C6 C3 116.64(9) . . ?
C7 C6 C3 120.72(10) . . ?
C8 C7 C6 119.45(10) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C9 C8 C7 117.86(10) . . ?
C9 C8 C16 121.07(10) . . ?
C7 C8 C16 120.96(10) . . ?
C8 C9 C10 119.60(10) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
N2 C10 C9 122.41(10) . . ?
N2 C10 C11 116.55(9) . . ?
C9 C10 C11 121.02(9) . . ?
C15 C11 C12 116.54(10) . . ?
C15 C11 C10 120.66(10) . . ?
C12 C11 C10 122.80(10) . . ?
C13 C12 C11 119.67(10) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
N3 C13 C12 124.09(10) . . ?
N3 C13 H13 118.0 . . ?
C12 C13 H13 118.0 . . ?
N3 C14 C15 124.39(11) . . ?
N3 C14 H14 117.8 . . ?
C15 C14 H14 117.8 . . ?
C11 C15 C14 119.52(10) . . ?
C11 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C21 119.61(10) . . ?
C17 C16 C8 118.83(9) . . ?
C21 C16 C8 121.53(10) . . ?
C18 C17 C16 119.72(10) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 120.47(10) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 120.96(10) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C21 C20 C19 118.02(10) . . ?
C21 C20 C22 122.03(9) . . ?
C19 C20 C22 119.95(9) . . ?
C16 C21 C20 121.17(10) . . ?
C16 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C23 C22 C26 116.63(10) . . ?
C23 C22 C20 120.94(9) . . ?
C26 C22 C20 122.43(9) . . ?
C22 C23 C24 120.45(10) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
N5 C24 C23 122.67(10) . . ?
N5 C24 C32 116.56(9) . . ?
C23 C24 C32 120.77(9) . . ?
N5 C25 C26 123.34(10) . . ?
N5 C25 C27 115.50(9) . . ?
C26 C25 C27 121.16(9) . . ?
C25 C26 C22 119.63(10) . . ?
C25 C26 H26 120.2 . . ?
C22 C26 H26 120.2 . . ?
C31 C27 C28 117.18(10) . . ?
C31 C27 C25 121.86(10) . . ?
C28 C27 C25 120.92(10) . . ?
C29 C28 C27 119.11(10) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
N4 C29 C28 124.45(10) . . ?
N4 C29 H29 117.8 . . ?
C28 C29 H29 117.8 . . ?
N4 C30 C31 124.49(10) . . ?
N4 C30 H30 117.8 . . ?
C31 C30 H30 117.8 . . ?
C30 C31 C27 119.03(10) . . ?
C30 C31 H31 120.5 . . ?
C27 C31 H31 120.5 . . ?
C36 C32 C33 117.18(10) . . ?
C36 C32 C24 120.94(10) . . ?
C33 C32 C24 121.88(10) . . ?
C34 C33 C32 118.79(10) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
N6 C34 C33 124.76(10) . . ?
N6 C34 H34 117.6 . . ?
C33 C34 H34 117.6 . . ?
N6 C35 C36 124.02(10) . . ?
N6 C35 H35 118.0 . . ?
C36 C35 H35 118.0 . . ?
C35 C36 C32 119.44(10) . . ?
C35 C36 H36 120.3 . . ?
C32 C36 H36 120.3 . . ?

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
C5 N1 C1 C2 -0.14(18) . . . . ?
N1 C1 C2 C3 0.47(19) . . . . ?
C1 C2 C3 C4 -0.64(17) . . . . ?
C1 C2 C3 C6 176.81(11) . . . . ?
C2 C3 C4 C5 0.53(16) . . . . ?
C6 C3 C4 C5 -176.94(10) . . . . ?
C1 N1 C5 C4 0.02(17) . . . . ?
C3 C4 C5 N1 -0.23(18) . . . . ?
C10 N2 C6 C7 -0.18(17) . . . . ?
C10 N2 C6 C3 176.39(9) . . . . ?
C4 C3 C6 N2 -4.53(16) . . . . ?
C2 C3 C6 N2 178.13(10) . . . . ?
C4 C3 C6 C7 172.10(11) . . . . ?
C2 C3 C6 C7 -5.24(17) . . . . ?
N2 C6 C7 C8 0.02(17) . . . . ?
C3 C6 C7 C8 -176.41(10) . . . . ?
C6 C7 C8 C9 -0.42(16) . . . . ?
C6 C7 C8 C16 175.75(10) . . . . ?
C7 C8 C9 C10 0.97(16) . . . . ?
C16 C8 C9 C10 -175.19(10) . . . . ?
C6 N2 C10 C9 0.77(17) . . . . ?
C6 N2 C10 C11 -178.04(9) . . . . ?
C8 C9 C10 N2 -1.19(17) . . . . ?
C8 C9 C10 C11 177.57(10) . . . . ?
N2 C10 C11 C15 -10.08(16) . . . . ?
C9 C10 C11 C15 171.09(11) . . . . ?
N2 C10 C11 C12 169.67(10) . . . . ?
C9 C10 C11 C12 -9.16(17) . . . . ?
C15 C11 C12 C13 -0.74(17) . . . . ?
C10 C11 C12 C13 179.50(10) . . . . ?
C14 N3 C13 C12 0.87(18) . . . . ?
C11 C12 C13 N3 -0.21(19) . . . . ?
C13 N3 C14 C15 -0.59(18) . . . . ?
C12 C11 C15 C14 0.99(17) . . . . ?
C10 C11 C15 C14 -179.24(11) . . . . ?
N3 C14 C15 C11 -0.35(19) . . . . ?
C9 C8 C16 C17 135.19(11) . . . . ?
C7 C8 C16 C17 -40.85(15) . . . . ?
C9 C8 C16 C21 -42.98(16) . . . . ?
C7 C8 C16 C21 140.98(11) . . . . ?
C21 C16 C17 C18 2.06(17) . . . . ?
C8 C16 C17 C18 -176.14(10) . . . . ?
C16 C17 C18 C19 -1.47(17) . . . . ?
C17 C18 C19 C20 -0.63(18) . . . . ?
C18 C19 C20 C21 2.07(16) . . . . ?
C18 C19 C20 C22 -177.31(10) . . . . ?
C17 C16 C21 C20 -0.59(16) . . . . ?
C8 C16 C21 C20 177.57(10) . . . . ?
C19 C20 C21 C16 -1.46(16) . . . . ?
C22 C20 C21 C16 177.91(10) . . . . ?
C21 C20 C22 C23 -176.22(10) . . . . ?
C19 C20 C22 C23 3.13(16) . . . . ?
C21 C20 C22 C26 2.95(16) . . . . ?
C19 C20 C22 C26 -177.70(10) . . . . ?
C26 C22 C23 C24 1.21(16) . . . . ?
C20 C22 C23 C24 -179.57(10) . . . . ?
C25 N5 C24 C23 -1.48(16) . . . . ?
C25 N5 C24 C32 178.10(9) . . . . ?
C22 C23 C24 N5 0.31(17) . . . . ?
C22 C23 C24 C32 -179.25(10) . . . . ?
C24 N5 C25 C26 1.13(16) . . . . ?
C24 N5 C25 C27 -178.17(9) . . . . ?
N5 C25 C26 C22 0.39(17) . . . . ?
C27 C25 C26 C22 179.65(10) . . . . ?
C23 C22 C26 C25 -1.54(15) . . . . ?
C20 C22 C26 C25 179.26(10) . . . . ?
N5 C25 C27 C31 157.38(11) . . . . ?
C26 C25 C27 C31 -21.94(16) . . . . ?
N5 C25 C27 C28 -20.27(15) . . . . ?
C26 C25 C27 C28 160.41(11) . . . . ?
C31 C27 C28 C29 -0.17(16) . . . . ?
C25 C27 C28 C29 177.59(10) . . . . ?
C30 N4 C29 C28 0.97(17) . . . . ?
C27 C28 C29 N4 -1.31(18) . . . . ?
C29 N4 C30 C31 0.86(17) . . . . ?
N4 C30 C31 C27 -2.28(19) . . . . ?
C28 C27 C31 C30 1.81(16) . . . . ?
C25 C27 C31 C30 -175.92(10) . . . . ?
N5 C24 C32 C36 1.05(15) . . . . ?
C23 C24 C32 C36 -179.36(10) . . . . ?
N5 C24 C32 C33 -178.43(10) . . . . ?
C23 C24 C32 C33 1.16(16) . . . . ?
C36 C32 C33 C34 0.54(16) . . . . ?
C24 C32 C33 C34 -179.96(10) . . . . ?
C35 N6 C34 C33 -0.78(17) . . . . ?
C32 C33 C34 N6 0.31(18) . . . . ?
C34 N6 C35 C36 0.41(17) . . . . ?
N6 C35 C36 C32 0.41(18) . . . . ?
C33 C32 C36 C35 -0.87(16) . . . . ?
C24 C32 C36 C35 179.62(10) . . . . ?

_refine_diff_density_max         0.400
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.056



