# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_ms160_m2
_database_code_depnum_ccdc_archive 'CCDC 1025655'
_audit_update_record             
;
2014-09-23 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C14 H11 F4 N3 O), C12 H10 N2'
_chemical_formula_sum            'C40 H32 F8 N8 O2'
_chemical_formula_weight         808.74

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'
O O 0.0106 0.0060 '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'


_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.7987(6)
_cell_length_b                   12.0088(6)
_cell_length_c                   20.0244(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.598(3)
_cell_angle_gamma                90.00
_cell_volume                     3558.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    7851
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      25.96
_exptl_crystal_description       block
_exptl_crystal_colour            red-orange
_exptl_crystal_size_min          0.06
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_max          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1664
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_type   none

_exptl_special_details           
; 
All the crystals were clearly twinned. We chosen a big twinned crystal
and cut it till a single crystal was obtained. The intensity of this
small crystal were quite weak but with reduced mosaicity. 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            33495
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         26.41
_reflns_number_total             3647
_reflns_number_gt                2608
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    
;
SIR2002 (Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L., 
Giacovazzo, C., Polidori, G. & Spagna, R. (2003). 
J. Appl. Cryst. 36, 1103.)
;
_computing_structure_refinement  
;
C. B. H°ubschle, G. M. Sheldrick and B. Dittrich
ShelXle: a Qt graphical user interface for SHELXL
J. Appl. Cryst., 44, (2011) 1281-1284. (Sheldrick, 2012)
;
_computing_molecular_graphics    
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  ShelXle

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
Only the phenolic H atom was refined, all the others were in calculated 
position. 
The diazo derivative is disordered by a 180 ° rotation around thethe O1...N3 
axis. All the atoms of 1-tetrafluorophenyl-2-phenyldiazo group were split. 
Here the spatial separation between all the atoms of the tetrafluorophenyl group
is less than 0.35 Å. All these atoms were refined isotropically, to avoid the 
very large parameters correlations.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²+2.0476P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3647
_refine_ls_number_parameters     307
_refine_ls_number_restraints     416
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0977
_refine_ls_wR_factor_gt          0.0876
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      0.995
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C13 C 0.14677(13) 0.72692(14) 0.33413(9) 0.0387(4) Uani 1 1 d U A .
H13A H 0.1317 0.7671 0.3751 0.058 Uiso 1 1 calc R . .
H13B H 0.0982 0.7370 0.3011 0.058 Uiso 1 1 calc R . .
H13C H 0.2034 0.7561 0.3162 0.058 Uiso 1 1 calc R . .
C14 C 0.10869(12) 0.52956(17) 0.30793(9) 0.0431(5) Uani 1 1 d U A .
H14A H 0.1517 0.4770 0.2885 0.065 Uiso 1 1 calc R . .
H14B H 0.0762 0.5686 0.2721 0.065 Uiso 1 1 calc R . .
H14C H 0.0655 0.4889 0.3355 0.065 Uiso 1 1 calc R . .
O1 O 0.66652(7) 0.28845(9) 0.76675(5) 0.0276(3) Uani 1 1 d DU . .
H1 H 0.7019(12) 0.3371(16) 0.7910(9) 0.041 Uiso 1 1 d . . .
N3 N 0.15709(9) 0.60962(11) 0.34888(7) 0.0313(3) Uani 1 1 d DU . .
F1A F 0.5380(8) 0.6047(5) 0.6608(4) 0.0311(10) Uani 0.603(5) 1 d PDU A 1
F2A F 0.6544(15) 0.5205(12) 0.7492(10) 0.0310(9) Uani 0.603(5) 1 d PDU A 1
F3A F 0.564(2) 0.1578(8) 0.6901(14) 0.0340(9) Uani 0.603(5) 1 d PDU A 1
F4A F 0.4516(7) 0.2382(5) 0.5979(5) 0.0327(10) Uani 0.603(5) 1 d PDU A 1
N1A N 0.43445(18) 0.4846(3) 0.57750(15) 0.0235(7) Uani 0.603(5) 1 d PDU A 1
N2A N 0.39117(19) 0.4211(2) 0.53841(14) 0.0245(7) Uani 0.603(5) 1 d PDU A 1
C1A C 0.5444(2) 0.4926(3) 0.66638(17) 0.0201(5) Uiso 0.603(5) 1 d PDU A 1
C2A C 0.6020(4) 0.4499(4) 0.7126(2) 0.0218(5) Uiso 0.603(5) 1 d PDU A 1
C3A C 0.6128(4) 0.3377(4) 0.7221(3) 0.0208(4) Uiso 0.603(5) 1 d PDU A 1
C4A C 0.5588(5) 0.2680(5) 0.6812(4) 0.0244(5) Uiso 0.603(5) 1 d PDU A 1
C5A C 0.4989(3) 0.3126(3) 0.63302(19) 0.0220(5) Uiso 0.603(5) 1 d PDU A 1
C6A C 0.4908(2) 0.4279(3) 0.62379(16) 0.0198(5) Uiso 0.603(5) 1 d PDU A 1
C7A C 0.3346(2) 0.4777(4) 0.49224(17) 0.0198(8) Uani 0.603(5) 1 d PDU A 1
C8A C 0.2778(2) 0.4097(3) 0.45424(18) 0.0220(8) Uani 0.603(5) 1 d PDU A 1
H8A H 0.2795 0.3314 0.4608 0.026 Uiso 0.603(5) 1 calc PR A 1
C9A C 0.2196(2) 0.4534(3) 0.40769(17) 0.0279(5) Uiso 0.603(5) 1 d PDU A 1
H9A H 0.1813 0.4052 0.3827 0.033 Uiso 0.603(5) 1 calc PR A 1
C10A C 0.2157(3) 0.5678(3) 0.3965(2) 0.0230(5) Uiso 0.603(5) 1 d PDU A 1
C11A C 0.2729(2) 0.6374(3) 0.43508(15) 0.0227(5) Uiso 0.603(5) 1 d PDU A 1
H11A H 0.2706 0.7158 0.4289 0.027 Uiso 0.603(5) 1 calc PR A 1
C12A C 0.3320(3) 0.5930(4) 0.48163(18) 0.0209(9) Uani 0.603(5) 1 d PDU A 1
H12A H 0.3711 0.6406 0.5065 0.025 Uiso 0.603(5) 1 calc PR A 1
F1B F 0.5329(13) 0.5884(8) 0.6481(7) 0.0311(10) Uani 0.397(5) 1 d PDU A 2
F2B F 0.646(2) 0.5181(18) 0.7420(16) 0.0310(9) Uani 0.397(5) 1 d PDU A 2
F3B F 0.566(3) 0.1467(12) 0.695(2) 0.0340(9) Uani 0.397(5) 1 d PDU A 2
F4B F 0.4570(11) 0.2121(8) 0.5985(9) 0.0327(10) Uani 0.397(5) 1 d PDU A 2
N1B N 0.4251(3) 0.4234(4) 0.5664(2) 0.0240(10) Uani 0.397(5) 1 d PDU A 2
N2B N 0.4135(2) 0.5244(3) 0.5501(2) 0.0229(10) Uani 0.397(5) 1 d PDU A 2
C1B C 0.5390(4) 0.4777(4) 0.6548(3) 0.0201(5) Uiso 0.397(5) 1 d PDU A 2
C2B C 0.6020(5) 0.4425(6) 0.7044(4) 0.0218(5) Uiso 0.397(5) 1 d PDU A 2
C3B C 0.6111(7) 0.3271(6) 0.7200(5) 0.0208(4) Uiso 0.397(5) 1 d PDU A 2
C4B C 0.5594(8) 0.2583(8) 0.6828(5) 0.0244(5) Uiso 0.397(5) 1 d PDU A 2
C5B C 0.5031(4) 0.2900(4) 0.6348(3) 0.0220(5) Uiso 0.397(5) 1 d PDU A 2
C6B C 0.4885(3) 0.4014(4) 0.6187(2) 0.0198(5) Uiso 0.397(5) 1 d PDU A 2
C7B C 0.3482(3) 0.5362(7) 0.4978(2) 0.0174(11) Uani 0.397(5) 1 d PDU A 2
C8B C 0.3005(4) 0.4498(5) 0.4686(3) 0.0188(12) Uani 0.397(5) 1 d PDU A 2
H8B H 0.3114 0.3754 0.4825 0.023 Uiso 0.397(5) 1 calc PR A 2
C9B C 0.2357(4) 0.4714(4) 0.4182(3) 0.0279(5) Uiso 0.397(5) 1 d PDU A 2
H9B H 0.2035 0.4115 0.3981 0.033 Uiso 0.397(5) 1 calc PR A 2
C10B C 0.2181(5) 0.5841(5) 0.3968(4) 0.0230(5) Uiso 0.397(5) 1 d PDU A 2
C11B C 0.2681(3) 0.6692(4) 0.4284(2) 0.0227(5) Uiso 0.397(5) 1 d PDU A 2
H11B H 0.2580 0.7445 0.4158 0.027 Uiso 0.397(5) 1 calc PR A 2
C12B C 0.3315(4) 0.6453(5) 0.4773(3) 0.0211(12) Uani 0.397(5) 1 d PDU A 2
H12B H 0.3645 0.7045 0.4975 0.025 Uiso 0.397(5) 1 calc PR A 2
N4 N 0.78085(8) 0.38691(11) 0.84299(6) 0.0270(3) Uani 1 1 d . . .
C15 C 0.85598(10) 0.51304(13) 0.91686(8) 0.0266(4) Uani 1 1 d . . .
H15 H 0.8591 0.5856 0.9356 0.032 Uiso 1 1 calc R . .
C16 C 0.78921(10) 0.48730(14) 0.87109(8) 0.0284(4) Uani 1 1 d . . .
H16 H 0.7471 0.5436 0.8589 0.034 Uiso 1 1 calc R . .
C17 C 0.84077(11) 0.30911(14) 0.86097(8) 0.0323(4) Uani 1 1 d . . .
H17 H 0.8357 0.2372 0.8416 0.039 Uiso 1 1 calc R . .
C18 C 0.90973(11) 0.32834(14) 0.90642(8) 0.0312(4) Uani 1 1 d . . .
H18 H 0.9509 0.2704 0.9177 0.037 Uiso 1 1 calc R . .
C19 C 0.91883(10) 0.43261(12) 0.93566(7) 0.0225(3) Uani 1 1 d . . .
C20 C 0.99244(10) 0.45277(13) 0.98360(7) 0.0243(3) Uani 1 1 d . . .
H20 H 1.0330 0.3930 0.9920 0.029 Uiso 1 1 calc R . .


_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
C13 N3 1.447(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N3 1.448(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
O1 C3B 1.322(7) . ?
O1 C3A 1.329(5) . ?
O1 H1 0.92(2) . ?
N3 C10B 1.347(6) . ?
N3 C10A 1.377(4) . ?
F1A C1A 1.354(6) . ?
F2A C2A 1.359(7) . ?
F3A C4A 1.338(7) . ?
F4A C5A 1.332(6) . ?
N1A N2A 1.263(4) . ?
N1A C6A 1.415(5) . ?
N2A C7A 1.415(5) . ?
C1A C2A 1.352(5) . ?
C1A C6A 1.394(4) . ?
C2A C3A 1.370(6) . ?
C3A C4A 1.413(6) . ?
C4A C5A 1.408(6) . ?
C5A C6A 1.403(4) . ?
C7A C8A 1.392(4) . ?
C7A C12A 1.401(5) . ?
C8A C9A 1.368(5) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.393(5) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.414(5) . ?
C11A C12A 1.379(5) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
F1B C1B 1.338(10) . ?
F2B C2B 1.341(11) . ?
F3B C4B 1.365(11) . ?
F4B C5B 1.363(10) . ?
N1B N2B 1.267(6) . ?
N1B C6B 1.423(7) . ?
N2B C7B 1.426(7) . ?
C1B C6B 1.381(6) . ?
C1B C2B 1.420(7) . ?
C2B C3B 1.427(8) . ?
C3B C4B 1.347(9) . ?
C4B C5B 1.321(9) . ?
C5B C6B 1.393(6) . ?
C7B C8B 1.381(7) . ?
C7B C12B 1.394(7) . ?
C8B C9B 1.409(7) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.442(7) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.408(7) . ?
C11B C12B 1.378(7) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
N4 C17 1.335(2) . ?
N4 C16 1.336(2) . ?
C15 C16 1.376(2) . ?
C15 C19 1.390(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.380(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.465(2) . ?
C20 C20 1.328(3) 5_767 ?
C20 H20 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
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3B O1 C3A 5.9(5) . . ?
C3B O1 H1 119.7(12) . . ?
C3A O1 H1 113.9(12) . . ?
C10B N3 C10A 8.3(4) . . ?
C10B N3 C13 115.8(3) . . ?
C10A N3 C13 124.1(2) . . ?
C10B N3 C14 125.2(3) . . ?
C10A N3 C14 117.0(2) . . ?
C13 N3 C14 118.70(14) . . ?
N2A N1A C6A 114.0(4) . . ?
N1A N2A C7A 114.1(3) . . ?
C2A C1A F1A 118.4(4) . . ?
C2A C1A C6A 123.9(3) . . ?
F1A C1A C6A 117.7(4) . . ?
C1A C2A F2A 119.1(8) . . ?
C1A C2A C3A 122.7(4) . . ?
F2A C2A C3A 118.2(8) . . ?
O1 C3A C2A 126.9(4) . . ?
O1 C3A C4A 117.2(4) . . ?
C2A C3A C4A 115.9(5) . . ?
F3A C4A C5A 120.1(9) . . ?
F3A C4A C3A 118.5(9) . . ?
C5A C4A C3A 121.4(5) . . ?
F4A C5A C6A 123.3(4) . . ?
F4A C5A C4A 115.6(4) . . ?
C6A C5A C4A 121.2(4) . . ?
C1A C6A C5A 114.9(3) . . ?
C1A C6A N1A 117.4(3) . . ?
C5A C6A N1A 127.6(3) . . ?
C8A C7A C12A 118.8(3) . . ?
C8A C7A N2A 115.2(4) . . ?
C12A C7A N2A 126.1(4) . . ?
C9A C8A C7A 121.4(3) . . ?
C9A C8A H8A 119.3 . . ?
C7A C8A H8A 119.3 . . ?
C8A C9A C10A 120.8(3) . . ?
C8A C9A H9A 119.6 . . ?
C10A C9A H9A 119.6 . . ?
N3 C10A C9A 119.7(3) . . ?
N3 C10A C11A 122.2(3) . . ?
C9A C10A C11A 118.1(3) . . ?
C12A C11A C10A 120.9(3) . . ?
C12A C11A H11A 119.6 . . ?
C10A C11A H11A 119.6 . . ?
C11A C12A C7A 120.1(3) . . ?
C11A C12A H12A 120.0 . . ?
C7A C12A H12A 120.0 . . ?
N2B N1B C6B 117.0(6) . . ?
N1B N2B C7B 111.9(5) . . ?
F1B C1B C6B 124.8(7) . . ?
F1B C1B C2B 114.1(7) . . ?
C6B C1B C2B 121.0(5) . . ?
F2B C2B C1B 120.0(12) . . ?
F2B C2B C3B 119.3(12) . . ?
C1B C2B C3B 120.2(6) . . ?
O1 C3B C4B 121.4(6) . . ?
O1 C3B C2B 123.6(6) . . ?
C4B C3B C2B 115.0(7) . . ?
C5B C4B C3B 125.2(8) . . ?
C5B C4B F3B 117.0(14) . . ?
C3B C4B F3B 117.8(14) . . ?
C4B C5B F4B 119.9(7) . . ?
C4B C5B C6B 122.6(6) . . ?
F4B C5B C6B 117.4(6) . . ?
C1B C6B C5B 115.8(4) . . ?
C1B C6B N1B 127.6(5) . . ?
C5B C6B N1B 116.6(5) . . ?
C8B C7B C12B 119.5(4) . . ?
C8B C7B N2B 125.2(6) . . ?
C12B C7B N2B 115.2(6) . . ?
C7B C8B C9B 120.4(5) . . ?
C7B C8B H8B 119.8 . . ?
C9B C8B H8B 119.8 . . ?
C8B C9B C10B 120.3(5) . . ?
C8B C9B H9B 119.8 . . ?
C10B C9B H9B 119.8 . . ?
N3 C10B C11B 120.1(5) . . ?
N3 C10B C9B 122.8(5) . . ?
C11B C10B C9B 117.1(5) . . ?
C12B C11B C10B 121.2(5) . . ?
C12B C11B H11B 119.4 . . ?
C10B C11B H11B 119.4 . . ?
C11B C12B C7B 121.4(5) . . ?
C11B C12B H12B 119.3 . . ?
C7B C12B H12B 119.3 . . ?
C17 N4 C16 117.36(13) . . ?
C16 C15 C19 119.88(14) . . ?
C16 C15 H15 120.1 . . ?
C19 C15 H15 120.1 . . ?
N4 C16 C15 123.10(15) . . ?
N4 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
N4 C17 C18 123.06(15) . . ?
N4 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C17 C18 C19 119.80(15) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C15 116.79(14) . . ?
C18 C19 C20 119.59(14) . . ?
C15 C19 C20 123.62(14) . . ?
C20 C20 C19 125.84(18) 5_767 . ?
C20 C20 H20 117.1 5_767 . ?
C19 C20 H20 117.1 . . ?

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
C6A N1A N2A C7A 179.8(3) . . . . ?
F1A C1A C2A F2A -3.2(16) . . . . ?
C6A C1A C2A F2A 176.7(14) . . . . ?
F1A C1A C2A C3A 179.7(8) . . . . ?
C6A C1A C2A C3A -0.4(8) . . . . ?
C3B O1 C3A C2A -175(9) . . . . ?
C3B O1 C3A C4A 7(7) . . . . ?
C1A C2A C3A O1 -178.9(5) . . . . ?
F2A C2A C3A O1 4.0(17) . . . . ?
C1A C2A C3A C4A -0.9(10) . . . . ?
F2A C2A C3A C4A -178.0(14) . . . . ?
O1 C3A C4A F3A 1(2) . . . . ?
C2A C3A C4A F3A -177(2) . . . . ?
O1 C3A C4A C5A 179.2(6) . . . . ?
C2A C3A C4A C5A 1.0(11) . . . . ?
F3A C4A C5A F4A -1(2) . . . . ?
C3A C4A C5A F4A -179.7(9) . . . . ?
F3A C4A C5A C6A 179(2) . . . . ?
C3A C4A C5A C6A 0.1(10) . . . . ?
C2A C1A C6A C5A 1.4(6) . . . . ?
F1A C1A C6A C5A -178.7(6) . . . . ?
C2A C1A C6A N1A -179.3(4) . . . . ?
F1A C1A C6A N1A 0.6(7) . . . . ?
F4A C5A C6A C1A 178.5(7) . . . . ?
C4A C5A C6A C1A -1.3(7) . . . . ?
F4A C5A C6A N1A -0.6(9) . . . . ?
C4A C5A C6A N1A 179.6(5) . . . . ?
N2A N1A C6A C1A 176.7(3) . . . . ?
N2A N1A C6A C5A -4.1(5) . . . . ?
N1A N2A C7A C8A -172.3(3) . . . . ?
N1A N2A C7A C12A 8.4(4) . . . . ?
C12A C7A C8A C9A -0.6(5) . . . . ?
N2A C7A C8A C9A 180.0(3) . . . . ?
C7A C8A C9A C10A 0.4(6) . . . . ?
C10B N3 C10A C9A -179(4) . . . . ?
C13 N3 C10A C9A 179.0(3) . . . . ?
C14 N3 C10A C9A -6.2(6) . . . . ?
C10B N3 C10A C11A 1(4) . . . . ?
C13 N3 C10A C11A -1.0(6) . . . . ?
C14 N3 C10A C11A 173.9(3) . . . . ?
C8A C9A C10A N3 179.4(4) . . . . ?
C8A C9A C10A C11A -0.7(7) . . . . ?
N3 C10A C11A C12A -178.9(4) . . . . ?
C9A C10A C11A C12A 1.1(6) . . . . ?
C10A C11A C12A C7A -1.4(6) . . . . ?
C8A C7A C12A C11A 1.1(5) . . . . ?
N2A C7A C12A C11A -179.6(3) . . . . ?
C6B N1B N2B C7B -179.6(4) . . . . ?
F1B C1B C2B F2B 3(2) . . . . ?
C6B C1B C2B F2B -175(2) . . . . ?
F1B C1B C2B C3B 175.8(11) . . . . ?
C6B C1B C2B C3B -2.9(11) . . . . ?
C3A O1 C3B C4B -172(9) . . . . ?
C3A O1 C3B C2B 9(7) . . . . ?
F2B C2B C3B O1 -6(3) . . . . ?
C1B C2B C3B O1 -178.2(8) . . . . ?
F2B C2B C3B C4B 175(2) . . . . ?
C1B C2B C3B C4B 2.6(14) . . . . ?
O1 C3B C4B C5B -179.3(10) . . . . ?
C2B C3B C4B C5B -0.1(18) . . . . ?
O1 C3B C4B F3B 0(3) . . . . ?
C2B C3B C4B F3B 179(3) . . . . ?
C3B C4B C5B F4B 177.3(14) . . . . ?
F3B C4B C5B F4B -2(3) . . . . ?
C3B C4B C5B C6B -2.3(18) . . . . ?
F3B C4B C5B C6B 178(3) . . . . ?
F1B C1B C6B C5B -178.0(11) . . . . ?
C2B C1B C6B C5B 0.6(8) . . . . ?
F1B C1B C6B N1B 3.4(13) . . . . ?
C2B C1B C6B N1B -178.0(6) . . . . ?
C4B C5B C6B C1B 2.0(11) . . . . ?
F4B C5B C6B C1B -177.6(11) . . . . ?
C4B C5B C6B N1B -179.3(8) . . . . ?
F4B C5B C6B N1B 1.2(12) . . . . ?
N2B N1B C6B C1B 0.7(8) . . . . ?
N2B N1B C6B C5B -178.0(5) . . . . ?
N1B N2B C7B C8B 1.7(6) . . . . ?
N1B N2B C7B C12B 179.8(5) . . . . ?
C12B C7B C8B C9B 0.4(8) . . . . ?
N2B C7B C8B C9B 178.4(4) . . . . ?
C7B C8B C9B C10B -0.4(8) . . . . ?
C10A N3 C10B C11B -179(5) . . . . ?
C13 N3 C10B C11B -1.0(8) . . . . ?
C14 N3 C10B C11B 173.0(4) . . . . ?
C10A N3 C10B C9B 1(3) . . . . ?
C13 N3 C10B C9B 179.1(5) . . . . ?
C14 N3 C10B C9B -6.9(9) . . . . ?
C8B C9B C10B N3 179.9(6) . . . . ?
C8B C9B C10B C11B 0.0(9) . . . . ?
N3 C10B C11B C12B -179.5(6) . . . . ?
C9B C10B C11B C12B 0.4(10) . . . . ?
C10B C11B C12B C7B -0.4(10) . . . . ?
C8B C7B C12B C11B 0.1(9) . . . . ?
N2B C7B C12B C11B -178.1(4) . . . . ?
C17 N4 C16 C15 0.1(2) . . . . ?
C19 C15 C16 N4 0.1(3) . . . . ?
C16 N4 C17 C18 -0.2(3) . . . . ?
N4 C17 C18 C19 0.1(3) . . . . ?
C17 C18 C19 C15 0.2(2) . . . . ?
C17 C18 C19 C20 -179.67(15) . . . . ?
C16 C15 C19 C18 -0.3(2) . . . . ?
C16 C15 C19 C20 179.57(15) . . . . ?
C18 C19 C20 C20 -178.2(2) . . . 5_767 ?
C15 C19 C20 C20 2.0(3) . . . 5_767 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.41
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.040
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_vd062
_database_code_depnum_ccdc_archive 'CCDC 1025656'
# end Validation Reply Form

#Added by publCIF (lun 22. set 10:52:55 2014)


_audit_update_record             
;
2014-09-23 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;
#Added by publCIF



# start Validation Reply Form
_vrf_PLAT430_I                   
;
PROBLEM: Short Inter D...A Contact  N4     ..  N4      ..       0.37 Ang.  
RESPONSE: We modelized the extended rotational disorder of both the molecules, 
with two models (designed as A and B). The population ratio for the
iodoacethylen molecule conformations was 0.5/0.5, while for the 
dipyridylethylene molecule was refined to 0.74/0.26. 
Only iodoacethyline mojety, the aminic N3 atom, the phenylic C atom bonded
to N3 and one methyl group were considered ordered and fixed on the mirror
at y=0. 
The refinement was carried on with a large number restraints involving 
the similarity of distances angles of chemically similar atoms and 
the flatness of the three aromatic groups. 
Moreover, we constrained the chemically equivalent atoms of the two 
independent molecular models to have exactly the same ADPs. 
A residue of about 3 e/A\%^3^ suggests that th iodine atoms is disordered
(that is out of the plane y=0), but when refined, the distance 
I1...I1(x,-y,z) was about 0.27 A\%, largely < of the data resolution,
so we preferred the 'ordered model' for this atom, in spite the lower
R, wR and a second term of the weighting scheme (about 1.6 vs. the
present 6.8171)
;
_vrf_PLAT770_I                   
;
PROBLEM: Suspect C-H Bond in CIF:   C17B   --  H17A    ..       1.59 Ang.  
RESPONSE: We modelized the extended rotational disorder of both the molecules, 
with two models (designed as A and B). The population ratio for the
iodoacethylen molecule conformations was 0.5/0.5, while for the 
dipyridylethylene molecule was refined to 0.74/0.26. 
Only iodoacethyline mojety, the aminic N3 atom, the phenylic C atom bonded
to N3 and one methyl group were considered ordered and fixed on the mirror
at y=0. 
The refinement was carried on with a large number restraints involving 
the similarity of distances angles of chemically similar atoms and 
the flatness of the three aromatic groups. 
Moreover, we constrained the chemically equivalent atoms of the two 
independent molecular models to have exactly the same ADPs. 
A residue of about 3 e/A\%^3^ suggests that th iodine atoms is disordered
(that is out of the plane y=0), but when refined, the distance 
I1...I1(x,-y,z) was about 0.27 A\%, largely < of the data resolution,
so we preferred the 'ordered model' for this atom, in spite the lower
R, wR and a second term of the weighting scheme (about 1.6 vs. the
present 6.8171)
;

# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C16 H14 I N3), C12 H10 N2'
_chemical_formula_sum            'C44 H38 I2 N8'
_chemical_formula_weight         932.62

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   17.6158(15)
_cell_length_b                   7.4356(8)
_cell_length_c                   14.8281(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.184(3)
_cell_angle_gamma                90.00
_cell_volume                     1922.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9581
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      33.03
_exptl_crystal_description       Plate
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.03
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_max          0.29
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    1.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_correction_T_min  0.6853
_exptl_absorpt_correction_T_max  0.7573

_exptl_special_details           
; 
Bruker KRYOFLEX low temperature device. 
;

_diffrn_ambient_temperature      103(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_standards_decay_%        0.00
_diffrn_reflns_number            43168
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0173
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         33.17
_reflns_number_total             3916
_reflns_number_gt                3506
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    
;
SIR2002 (Burla, M. C., Camalli, M., Carrozzini, B., Cascarano, G. L., 
Giacovazzo, C., Polidori, G. & Spagna, R. 2003. 
J. Appl. Cryst. 36, 1103.)
;
_computing_structure_refinement  
;
Shelxl-97 (Sheldrick, G. M., 2008. Acta Cryst. A64, 112-122. )
;

_computing_molecular_graphics    
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  ShelXl-97


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
We modelized the extended rotational disorder of both the molecules, 
with two models (designed as A and B). The population ratio for the
iodoacethylen molecule conformations was 0.5/0.5, while for the 
dipyridylethylene molecule was refined to 0.74/0.26. 
Only iodoacethyline mojety, the aminic N3 atom, the phenylic C atom bonded
to N3 and one methyl group were considered ordered and fixed on the mirror
at y=0. 
The refinement was carried on with a large number restraints involving 
the similarity of distances angles of chemically similar atoms and 
the flatness of the three aromatic groups. 
Moreover, we constrained the chemically equivalent atoms of the two 
independent molecular models to have exactly the same ADPs. 
A residue of about 3 e/A°³ suggests that th iodine atoms is disordered
(that is out of the plane y=0), but when refined, the distance 
I1...I1(x,-y,z) was about 0.27 A°, largely < of the data resolution,
so we preferred the 'ordered model' for this atom, in spite the lower
R, wR and a second term of the weighting scheme (about 1.6 vs. the
present 6.8171)
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0221P)²+6.8171P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3916
_refine_ls_number_parameters     300
_refine_ls_number_restraints     1016
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0753
_refine_ls_wR_factor_gt          0.0721
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.324
_refine_ls_shift/su_max          0.011
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.639145(13) 0.0000 -0.452045(14) 0.02868(7) Uani 1 2 d S . .
C1 C 0.6831(2) 0.0000 -0.5715(2) 0.0296(7) Uani 1 2 d SU A .
C2 C 0.71010(19) 0.0000 -0.6415(2) 0.0280(7) Uani 1 2 d SDU . .
C12 C 0.91217(14) 0.0000 -1.27551(17) 0.0179(5) Uani 1 2 d SDU . .
N3 N 0.92806(18) 0.0000 -1.3650(2) 0.0335(7) Uani 1 2 d SU . .
C15 C 0.9892(3) -0.1411(9) -1.3814(4) 0.0359(12) Uani 0.50 1 d PU . .
H15A H 0.9989 -0.1340 -1.4448 0.054 Uiso 0.50 1 calc PR A .
H15B H 0.9707 -0.2617 -1.3693 0.054 Uiso 0.50 1 calc PR . .
H15C H 1.0369 -0.1169 -1.3406 0.054 Uiso 0.50 1 calc PR . .
C16 C 0.8662(2) 0.0000 -1.4402(2) 0.0331(8) Uani 1 2 d SU . .
H16A H 0.8874 0.0000 -1.4979 0.050 Uiso 1 2 calc SR A .
H16B H 0.8346 0.1076 -1.4370 0.050 Uiso 0.50 1 calc PR . .
H16C H 0.8346 -0.1076 -1.4370 0.050 Uiso 0.50 1 calc PR . .
C3A C 0.73725(19) -0.0190(6) -0.7285(2) 0.0198(7) Uani 0.3710(15) 1 d PDU A -1
C4A C 0.6914(2) -0.1009(5) -0.8018(2) 0.0152(8) Uani 0.3710(15) 1 d PDU A -1
H4A H 0.6435 -0.1517 -0.7933 0.018 Uiso 0.3710(15) 1 calc PR A -1
C5A C 0.7154(2) -0.1086(5) -0.8864(3) 0.0172(10) Uani 0.3710(15) 1 d PDU A -1
H5A H 0.6842 -0.1664 -0.9355 0.021 Uiso 0.3710(15) 1 calc PR A -1
C6A C 0.7851(2) -0.0323(5) -0.9006(2) 0.0129(10) Uani 0.3710(15) 1 d PDU A -1
C7A C 0.8312(2) 0.0492(6) -0.8284(2) 0.0179(10) Uani 0.3710(15) 1 d PDU A -1
H7A H 0.8788 0.1016 -0.8374 0.021 Uiso 0.3710(15) 1 calc PR A -1
C8A C 0.8075(2) 0.0540(7) -0.7424(3) 0.0185(9) Uani 0.3710(15) 1 d PDU A -1
H8A H 0.8397 0.1076 -0.6928 0.022 Uiso 0.3710(15) 1 calc PR A -1
N1A N 0.8011(2) -0.0444(6) -0.9920(2) 0.0176(9) Uani 0.3710(15) 1 d PDU A -1
N2A N 0.86553(19) 0.0097(11) -1.0045(2) 0.0155(8) Uani 0.3710(15) 1 d PDU A -1
C9A C 0.87984(17) -0.0098(6) -1.0957(2) 0.0127(7) Uani 0.3710(15) 1 d PDU A -1
C10A C 0.9484(2) 0.0662(6) -1.1151(2) 0.0159(9) Uani 0.3710(15) 1 d PDU A -1
H10A H 0.9842 0.1140 -1.0671 0.019 Uiso 0.3710(15) 1 calc PR A -1
C11A C 0.9646(2) 0.0720(6) -1.2042(2) 0.0179(9) Uani 0.3710(15) 1 d PDU A -1
H11A H 1.0110 0.1248 -1.2170 0.021 Uiso 0.3710(15) 1 calc PR A -1
C13A C 0.8433(2) -0.0735(7) -1.2558(3) 0.0194(9) Uani 0.3710(15) 1 d PDU A -1
H13A H 0.8069 -0.1190 -1.3039 0.023 Uiso 0.3710(15) 1 calc PR A -1
C14A C 0.8276(2) -0.0805(7) -1.1663(2) 0.0177(10) Uani 0.3710(15) 1 d PDU A -1
H14A H 0.7812 -0.1335 -1.1534 0.021 Uiso 0.3710(15) 1 calc PR A -1
N1B N 0.8506(5) 0.0175(19) -0.9581(4) 0.0176(9) Uani 0.1290(15) 1 d PDU A -2
N2B N 0.8235(4) -0.0661(10) -1.0271(4) 0.0155(8) Uani 0.1290(15) 1 d PDU A -2
C3B C 0.7444(3) -0.0095(8) -0.7235(3) 0.0198(7) Uani 0.1290(15) 1 d PDU A -2
C4B C 0.7103(4) -0.0970(9) -0.8019(4) 0.0152(8) Uani 0.1290(15) 1 d PDU A -2
H4B H 0.6635 -0.1603 -0.8020 0.018 Uiso 0.1290(15) 1 calc PR A -2
C5B C 0.7455(3) -0.0911(8) -0.8803(4) 0.0172(10) Uani 0.1290(15) 1 d PDU A -2
H5B H 0.7229 -0.1510 -0.9341 0.021 Uiso 0.1290(15) 1 calc PR A -2
C6B C 0.8137(4) 0.0027(11) -0.8793(4) 0.0129(10) Uani 0.258(3) 2 d SPDU A -2
C7B C 0.8476(4) 0.0895(13) -0.8006(4) 0.0179(10) Uani 0.1290(15) 1 d PDU A -2
H7B H 0.8944 0.1530 -0.8005 0.021 Uiso 0.1290(15) 1 calc PR A -2
C8B C 0.8132(4) 0.0833(14) -0.7223(5) 0.0185(9) Uani 0.1290(15) 1 d PDU A -2
H8B H 0.8363 0.1418 -0.6683 0.022 Uiso 0.1290(15) 1 calc PR A -2
C9B C 0.8590(3) -0.0574(8) -1.1073(4) 0.0127(7) Uani 0.1290(15) 1 d PDU A -2
C10B C 0.9253(4) 0.0438(10) -1.1109(4) 0.0159(9) Uani 0.1290(15) 1 d PDU A -2
H10B H 0.9525 0.0933 -1.0567 0.019 Uiso 0.1290(15) 1 calc PR A -2
C11B C 0.9517(4) 0.0723(11) -1.1945(3) 0.0179(9) Uani 0.1290(15) 1 d PDU A -2
H11B H 0.9968 0.1412 -1.1966 0.021 Uiso 0.1290(15) 1 calc PR A -2
C13B C 0.8458(4) -0.1012(13) -1.2711(4) 0.0194(9) Uani 0.1290(15) 1 d PDU A -2
H13B H 0.8184 -0.1508 -1.3252 0.023 Uiso 0.1290(15) 1 calc PR A -2
C14B C 0.8195(4) -0.1297(13) -1.1877(4) 0.0177(10) Uani 0.1290(15) 1 d PDU A -2
H14B H 0.7744 -0.1988 -1.1856 0.021 Uiso 0.1290(15) 1 calc PR A -2
N4 N 0.58676(14) -0.0248(5) -0.28611(19) 0.0207(10) Uani 0.50 1 d PDU . .
C17A C 0.53345(14) 0.0042(7) -0.0151(2) 0.0279(10) Uani 0.742(3) 2 d SPDU . -1
H17A H 0.5733(5) 0.0665(11) 0.0262(8) 0.034 Uiso 0.3710(15) 1 d PD A -1
C18A C 0.55034(17) -0.0081(4) -0.1083(2) 0.0147(7) Uani 0.3710(15) 1 d PDU . -1
C19A C 0.6184(2) 0.0658(6) -0.1302(3) 0.0171(9) Uani 0.3710(15) 1 d PDU . -1
H19A H 0.6535 0.1242 -0.0849 0.021 Uiso 0.3710(15) 1 calc PR A -1
C20A C 0.63390(18) 0.0522(6) -0.2194(3) 0.0185(9) Uani 0.3710(15) 1 d PDU . -1
H20A H 0.6786(7) 0.110(3) -0.2364(12) 0.022 Uiso 0.3710(15) 1 d PD A -1
C21A C 0.5218(2) -0.0997(6) -0.2658(3) 0.0217(10) Uani 0.3710(15) 1 d PDU . -1
H21A H 0.4890(12) -0.161(5) -0.3132(12) 0.026 Uiso 0.3710(15) 1 d PD A -1
C22A C 0.5011(3) -0.0904(7) -0.1782(2) 0.0229(11) Uani 0.3710(15) 1 d PDU . -1
H22A H 0.4538 -0.1400 -0.1664 0.028 Uiso 0.3710(15) 1 calc PR A -1
C17B C 0.4912(2) 0.0592(6) -0.0337(3) 0.0279(10) Uani 0.1290(15) 1 d PDU . -2
H17B H 0.4414(3) 0.1202(12) -0.0420(14) 0.034 Uiso 0.1290(15) 1 d PD A -2
C18B C 0.5234(3) 0.0320(5) -0.1166(4) 0.0147(7) Uani 0.1290(15) 1 d PDU . -2
C19B C 0.5916(3) -0.0486(10) -0.1261(4) 0.0171(9) Uani 0.1290(15) 1 d PDU . -2
H19B H 0.6208 -0.0929 -0.0719 0.021 Uiso 0.1290(15) 1 calc PR A -2
C20B C 0.6226(2) -0.0726(13) -0.2054(4) 0.0185(9) Uani 0.1290(15) 1 d PDU . -2
H20B H 0.6741(8) -0.036(6) -0.2104(16) 0.022 Uiso 0.1290(15) 1 d PD A -2
C21B C 0.5224(4) 0.0573(10) -0.2768(4) 0.0217(10) Uani 0.1290(15) 1 d PDU . -2
H21B H 0.507(2) 0.120(5) -0.3330(12) 0.026 Uiso 0.1290(15) 1 d PD A -2
C22B C 0.4875(5) 0.0880(13) -0.2010(4) 0.0229(11) Uani 0.1290(15) 1 d PDU . -2
H22B H 0.4393 0.1470 -0.2065 0.028 Uiso 0.1290(15) 1 calc PR 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C1 2.032(3) . ?
C1 C2 1.202(4) . ?
C2 C3B 1.434(5) 6 ?
C2 C3B 1.434(5) . ?
C2 C3A 1.445(4) . ?
C2 C3A 1.445(4) 6 ?
C12 N3 1.395(4) . ?
C12 C13A 1.398(3) 6 ?
C12 C13A 1.399(3) . ?
C12 C13B 1.400(4) . ?
C12 C13B 1.400(4) 6 ?
C12 C11B 1.406(4) . ?
C12 C11B 1.406(4) 6 ?
C12 C11A 1.407(3) 6 ?
C12 C11A 1.407(4) . ?
N3 C16 1.444(5) . ?
N3 C15 1.548(6) 6 ?
N3 C15 1.548(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C3A C8A 1.393(4) . ?
C3A C4A 1.398(4) . ?
C4A C5A 1.382(4) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.395(4) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.388(4) . ?
C6A N1A 1.426(4) . ?
C7A C8A 1.399(4) . ?
C7A H7A 0.9500 . ?
C8A H8A 0.9500 . ?
N1A N2A 1.243(5) . ?
N2A C9A 1.418(4) . ?
C9A C14A 1.395(4) . ?
C9A C10A 1.400(4) . ?
C10A C11A 1.392(4) . ?
C10A H10A 0.9500 . ?
C11A H11A 0.9500 . ?
C13A C14A 1.396(4) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
N1B N2B 1.234(7) . ?
N1B C6B 1.420(5) . ?
N2B C9B 1.422(5) . ?
C3B C4B 1.392(4) . ?
C3B C8B 1.392(4) . ?
C4B C5B 1.394(4) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.388(4) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.392(4) . ?
C7B C8B 1.385(4) . ?
C7B H7B 0.9500 . ?
C8B H8B 0.9500 . ?
C9B C10B 1.397(4) . ?
C9B C14B 1.400(4) . ?
C10B C11B 1.401(4) . ?
C10B H10B 0.9500 . ?
C11B H11B 0.9500 . ?
C13B C14B 1.397(4) . ?
C13B H13B 0.9500 . ?
C14B H14B 0.9500 . ?
N4 N4 0.369(8) 6 ?
N4 C21B 1.187(6) 6 ?
N4 C20A 1.215(4) 6 ?
N4 C21B 1.312(5) . ?
N4 C20B 1.320(5) . ?
N4 C20A 1.327(4) . ?
N4 C21A 1.344(4) . ?
N4 C20B 1.463(7) 6 ?
N4 C21A 1.534(5) 6 ?
C17A C18A 1.457(4) . ?
C17A H17A 0.9800(13) . ?
C18A C22A 1.394(4) . ?
C18A C19A 1.399(4) . ?
C19A C20A 1.392(4) . ?
C19A H19A 0.9500 . ?
C20A N4 1.215(4) 6 ?
C20A H20A 0.9600(13) . ?
C20A H20B 0.96(4) . ?
C21A C22A 1.401(4) . ?
C21A N4 1.534(5) 6 ?
C21A H21A 0.9600(13) . ?
C22A H22A 0.9500 . ?
C17B C18B 1.440(6) . ?
C17B H17A 1.587(6) . ?
C17B H17B 0.9800(13) . ?
C18B C19B 1.367(5) . ?
C18B C22B 1.383(5) . ?
C19B C20B 1.377(5) . ?
C19B H19B 0.9500 . ?
C20B N4 1.463(7) 6 ?
C20B H20B 0.9600(13) . ?
C21B N4 1.187(6) 6 ?
C21B C22B 1.375(5) . ?
C21B H21B 0.9600(13) . ?
C22B H22B 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
C2 C1 I1 179.1(3) . . ?
C1 C2 C3B 176.8(3) . 6 ?
C1 C2 C3B 176.8(3) . . ?
C3B C2 C3B 5.6(5) 6 . ?
C1 C2 C3A 173.2(3) . . ?
C3B C2 C3A 10.0(3) 6 . ?
C3B C2 C3A 6.1(3) . . ?
C1 C2 C3A 173.2(3) . 6 ?
C3B C2 C3A 6.1(3) 6 6 ?
C3B C2 C3A 10.0(3) . 6 ?
C3A C2 C3A 11.2(3) . 6 ?
N3 C12 C13A 119.7(2) . 6 ?
N3 C12 C13A 119.7(2) . . ?
C13A C12 C13A 46.0(5) 6 . ?
N3 C12 C13B 109.1(3) . . ?
C13A C12 C13B 56.3(4) 6 . ?
C13A C12 C13B 12.9(4) . . ?
N3 C12 C13B 109.1(3) . 6 ?
C13A C12 C13B 12.9(4) 6 6 ?
C13A C12 C13B 56.3(4) . 6 ?
C13B C12 C13B 65.0(9) . 6 ?
N3 C12 C11B 132.1(3) . . ?
C13A C12 C11B 90.7(4) 6 . ?
C13A C12 C11B 108.1(3) . . ?
C13B C12 C11B 118.7(4) . . ?
C13B C12 C11B 94.0(5) 6 . ?
N3 C12 C11B 132.1(3) . 6 ?
C13A C12 C11B 108.1(3) 6 6 ?
C13A C12 C11B 90.7(4) . 6 ?
C13B C12 C11B 94.0(5) . 6 ?
C13B C12 C11B 118.7(4) 6 6 ?
C11B C12 C11B 44.9(7) . 6 ?
N3 C12 C11A 121.1(2) . 6 ?
C13A C12 C11A 119.2(3) 6 6 ?
C13A C12 C11A 101.0(3) . 6 ?
C13B C12 C11A 102.9(4) . 6 ?
C13B C12 C11A 129.2(3) 6 6 ?
C11B C12 C11A 46.5(4) . 6 ?
C11B C12 C11A 11.6(3) 6 6 ?
N3 C12 C11A 121.1(2) . . ?
C13A C12 C11A 101.0(3) 6 . ?
C13A C12 C11A 119.2(3) . . ?
C13B C12 C11A 129.3(3) . . ?
C13B C12 C11A 102.9(4) 6 . ?
C11B C12 C11A 11.6(3) . . ?
C11B C12 C11A 46.5(4) 6 . ?
C11A C12 C11A 44.8(4) 6 . ?
C12 N3 C16 120.2(3) . . ?
C12 N3 C15 112.8(3) . 6 ?
C16 N3 C15 110.2(3) . 6 ?
C12 N3 C15 112.8(3) . . ?
C16 N3 C15 110.2(3) . . ?
C15 N3 C15 85.3(5) 6 . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8A C3A C4A 118.9(3) . . ?
C8A C3A C2 120.5(3) . . ?
C4A C3A C2 120.5(3) . . ?
C5A C4A C3A 120.4(3) . . ?
C5A C4A H4A 119.8 . . ?
C3A C4A H4A 119.8 . . ?
C4A C5A C6A 120.7(3) . . ?
C4A C5A H5A 119.7 . . ?
C6A C5A H5A 119.7 . . ?
C7A C6A C5A 119.5(3) . . ?
C7A C6A N1A 126.0(3) . . ?
C5A C6A N1A 114.5(3) . . ?
C6A C7A C8A 119.8(3) . . ?
C6A C7A H7A 120.1 . . ?
C8A C7A H7A 120.1 . . ?
C3A C8A C7A 120.8(3) . . ?
C3A C8A H8A 119.6 . . ?
C7A C8A H8A 119.6 . . ?
N2A N1A C6A 115.4(4) . . ?
N1A N2A C9A 113.5(4) . . ?
C14A C9A C10A 119.7(3) . . ?
C14A C9A N2A 124.5(3) . . ?
C10A C9A N2A 115.5(3) . . ?
C11A C10A C9A 120.4(3) . . ?
C11A C10A H10A 119.8 . . ?
C9A C10A H10A 119.8 . . ?
C10A C11A C12 120.1(3) . . ?
C10A C11A H11A 120.0 . . ?
C12 C11A H11A 120.0 . . ?
C14A C13A C12 120.6(3) . . ?
C14A C13A H13A 119.7 . . ?
C12 C13A H13A 119.7 . . ?
C9A C14A C13A 120.0(3) . . ?
C9A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
N2B N1B C6B 118.4(7) . . ?
N1B N2B C9B 120.4(6) . . ?
C4B C3B C8B 120.9(4) . . ?
C4B C3B C2 123.2(4) . . ?
C8B C3B C2 115.9(4) . . ?
C3B C4B C5B 119.5(4) . . ?
C3B C4B H4B 120.2 . . ?
C5B C4B H4B 120.2 . . ?
C6B C5B C4B 119.6(4) . . ?
C6B C5B H5B 120.2 . . ?
C4B C5B H5B 120.2 . . ?
C5B C6B C7B 120.7(4) . . ?
C5B C6B N1B 121.8(5) . . ?
C7B C6B N1B 117.5(5) . . ?
C8B C7B C6B 120.0(4) . . ?
C8B C7B H7B 120.0 . . ?
C6B C7B H7B 120.0 . . ?
C7B C8B C3B 119.4(4) . . ?
C7B C8B H8B 120.3 . . ?
C3B C8B H8B 120.3 . . ?
C10B C9B C14B 119.5(4) . . ?
C10B C9B N2B 121.8(5) . . ?
C14B C9B N2B 118.0(4) . . ?
C9B C10B C11B 120.0(4) . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C10B C11B C12 120.8(4) . . ?
C10B C11B H11B 119.6 . . ?
C12 C11B H11B 119.6 . . ?
C14B C13B C12 120.5(4) . . ?
C14B C13B H13B 119.7 . . ?
C12 C13B H13B 119.7 . . ?
C13B C14B C9B 120.5(4) . . ?
C13B C14B H14B 119.7 . . ?
C9B C14B H14B 119.7 . . ?
N4 N4 C21B 101.8(4) 6 6 ?
N4 N4 C20A 99.7(3) 6 6 ?
C21B N4 C20A 115.2(4) 6 6 ?
N4 N4 C21B 62.3(4) 6 . ?
C21B N4 C21B 39.5(7) 6 . ?
C20A N4 C21B 119.6(4) 6 . ?
N4 N4 C20B 105.6(4) 6 . ?
C21B N4 C20B 100.5(4) 6 . ?
C20A N4 C20B 14.8(3) 6 . ?
C21B N4 C20B 109.8(4) . . ?
N4 N4 C20A 64.4(2) 6 . ?
C21B N4 C20A 120.6(4) 6 . ?
C20A N4 C20A 35.2(4) 6 . ?
C21B N4 C20A 100.3(4) . . ?
C20B N4 C20A 43.4(4) . . ?
N4 N4 C21A 114.5(2) 6 . ?
C21B N4 C21A 14.5(4) 6 . ?
C20A N4 C21A 104.7(3) 6 . ?
C21B N4 C21A 52.7(4) . . ?
C20B N4 C21A 89.9(3) . . ?
C20A N4 C21A 118.3(3) . . ?
N4 N4 C20B 60.3(4) 6 6 ?
C21B N4 C20B 108.3(4) 6 6 ?
C20A N4 C20B 41.6(4) 6 6 ?
C21B N4 C20B 87.9(4) . 6 ?
C20B N4 C20B 45.3(8) . 6 ?
C20A N4 C20B 13.0(2) . 6 ?
C21A N4 C20B 107.7(3) . 6 ?
N4 N4 C21A 52.9(2) 6 6 ?
C21B N4 C21A 49.4(4) 6 6 ?
C20A N4 C21A 112.6(3) 6 6 ?
C21B N4 C21A 11.2(4) . 6 ?
C20B N4 C21A 105.0(4) . 6 ?
C20A N4 C21A 89.9(3) . 6 ?
C21A N4 C21A 61.6(4) . 6 ?
C20B N4 C21A 77.7(3) 6 6 ?
C18A C17A H17A 113.4(9) . . ?
C22A C18A C19A 117.6(3) . . ?
C22A C18A C17A 122.9(3) . . ?
C19A C18A C17A 119.5(3) . . ?
C20A C19A C18A 118.8(3) . . ?
C20A C19A H19A 120.6 . . ?
C18A C19A H19A 120.6 . . ?
N4 C20A N4 15.9(4) 6 . ?
N4 C20A C19A 125.6(3) 6 . ?
N4 C20A C19A 123.6(3) . . ?
N4 C20A H20A 110.7(11) 6 . ?
N4 C20A H20A 116.5(12) . . ?
C19A C20A H20A 119.7(12) . . ?
N4 C20A H20B 113.7(14) 6 . ?
N4 C20A H20B 100.3(14) . . ?
C19A C20A H20B 99.1(13) . . ?
H20A C20A H20B 74(2) . . ?
N4 C21A C22A 122.0(3) . . ?
N4 C21A N4 12.6(3) . 6 ?
C22A C21A N4 116.9(3) . 6 ?
N4 C21A H21A 118.4(12) . . ?
C22A C21A H21A 119.6(12) . . ?
N4 C21A H21A 122.1(15) 6 . ?
C18A C22A C21A 119.6(3) . . ?
C18A C22A H22A 120.2 . . ?
C21A C22A H22A 120.2 . . ?
C18B C17B H17A 92.5(6) . . ?
C18B C17B H17B 114.4(12) . . ?
H17A C17B H17B 141.6(10) . . ?
C19B C18B C22B 109.5(5) . . ?
C19B C18B C17B 127.4(5) . . ?
C22B C18B C17B 123.1(4) . . ?
C18B C19B C20B 127.3(5) . . ?
C18B C19B H19B 116.4 . . ?
C20B C19B H19B 116.4 . . ?
N4 C20B C19B 122.9(4) . . ?
N4 C20B N4 14.0(3) . 6 ?
C19B C20B N4 117.2(5) . 6 ?
N4 C20B H20B 100.9(18) . . ?
C19B C20B H20B 121.6(13) . . ?
N4 C20B H20B 96(2) 6 . ?
N4 C21B N4 16.0(4) 6 . ?
N4 C21B C22B 132.4(6) 6 . ?
N4 C21B C22B 131.0(6) . . ?
N4 C21B H21B 99(2) 6 . ?
N4 C21B H21B 106.3(16) . . ?
C22B C21B H21B 121.5(13) . . ?
C21B C22B C18B 119.4(6) . . ?
C21B C22B H22B 120.3 . . ?
C18B C22B H22B 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
I1 C1 C2 C3B -61(7) . . . 6 ?
I1 C1 C2 C3B 61(7) . . . . ?
I1 C1 C2 C3A 125(3) . . . . ?
I1 C1 C2 C3A -125(3) . . . 6 ?
C13A C12 N3 C16 -26.7(3) 6 . . . ?
C13A C12 N3 C16 26.7(3) . . . . ?
C13B C12 N3 C16 34.6(5) . . . . ?
C13B C12 N3 C16 -34.6(5) 6 . . . ?
C11B C12 N3 C16 -149.0(5) . . . . ?
C11B C12 N3 C16 149.0(5) 6 . . . ?
C11A C12 N3 C16 153.6(2) 6 . . . ?
C11A C12 N3 C16 -153.6(2) . . . . ?
C13A C12 N3 C15 105.9(4) 6 . . 6 ?
C13A C12 N3 C15 159.4(4) . . . 6 ?
C13B C12 N3 C15 167.3(5) . . . 6 ?
C13B C12 N3 C15 98.0(5) 6 . . 6 ?
C11B C12 N3 C15 -16.3(6) . . . 6 ?
C11B C12 N3 C15 -78.3(5) 6 . . 6 ?
C11A C12 N3 C15 -73.7(3) 6 . . 6 ?
C11A C12 N3 C15 -20.9(4) . . . 6 ?
C13A C12 N3 C15 -159.4(4) 6 . . . ?
C13A C12 N3 C15 -105.9(4) . . . . ?
C13B C12 N3 C15 -98.0(5) . . . . ?
C13B C12 N3 C15 -167.3(5) 6 . . . ?
C11B C12 N3 C15 78.3(5) . . . . ?
C11B C12 N3 C15 16.3(6) 6 . . . ?
C11A C12 N3 C15 20.9(4) 6 . . . ?
C11A C12 N3 C15 73.7(3) . . . . ?
C1 C2 C3A C8A -156(3) . . . . ?
C3B C2 C3A C8A 26.1(16) 6 . . . ?
C3B C2 C3A C8A -4(3) . . . . ?
C3A C2 C3A C8A 59.2(3) 6 . . . ?
C1 C2 C3A C4A 28(3) . . . . ?
C3B C2 C3A C4A -149.9(18) 6 . . . ?
C3B C2 C3A C4A -180(3) . . . . ?
C3A C2 C3A C4A -116.8(3) 6 . . . ?
C8A C3A C4A C5A -0.3(3) . . . . ?
C2 C3A C4A C5A 175.8(3) . . . . ?
C3A C4A C5A C6A -1.0(2) . . . . ?
C4A C5A C6A C7A 1.2(4) . . . . ?
C4A C5A C6A N1A -177.8(3) . . . . ?
C5A C6A C7A C8A 0.0(6) . . . . ?
N1A C6A C7A C8A 178.8(4) . . . . ?
C4A C3A C8A C7A 1.4(5) . . . . ?
C2 C3A C8A C7A -174.7(4) . . . . ?
C6A C7A C8A C3A -1.3(6) . . . . ?
C7A C6A N1A N2A 6.8(7) . . . . ?
C5A C6A N1A N2A -174.4(5) . . . . ?
C6A N1A N2A C9A 178.2(4) . . . . ?
N1A N2A C9A C14A 0.6(8) . . . . ?
N1A N2A C9A C10A 173.7(5) . . . . ?
C14A C9A C10A C11A 0.3(3) . . . . ?
N2A C9A C10A C11A -173.2(4) . . . . ?
C9A C10A C11A C12 -0.6(2) . . . . ?
N3 C12 C11A C10A -178.2(2) . . . . ?
C13A C12 C11A C10A 46.8(3) 6 . . . ?
C13A C12 C11A C10A 1.4(4) . . . . ?
C13B C12 C11A C10A -8.3(7) . . . . ?
C13B C12 C11A C10A 59.8(4) 6 . . . ?
C11B C12 C11A C10A 19(2) . . . . ?
C11B C12 C11A C10A -57.8(4) 6 . . . ?
C11A C12 C11A C10A -73.9(3) 6 . . . ?
N3 C12 C13A C14A 177.7(3) . . . . ?
C13A C12 C13A C14A -78.3(5) 6 . . . ?
C13B C12 C13A C14A 142(2) . . . . ?
C13B C12 C13A C14A -88.2(5) 6 . . . ?
C11B C12 C13A C14A -5.6(6) . . . . ?
C11B C12 C13A C14A 36.6(5) 6 . . . ?
C11A C12 C13A C14A 42.0(5) 6 . . . ?
C11A C12 C13A C14A -1.9(6) . . . . ?
C10A C9A C14A C13A -0.8(5) . . . . ?
N2A C9A C14A C13A 172.0(5) . . . . ?
C12 C13A C14A C9A 1.6(7) . . . . ?
C6B N1B N2B C9B -179.2(8) . . . . ?
C1 C2 C3B C4B 88(7) . . . . ?
C3B C2 C3B C4B -121.8(4) 6 . . . ?
C3A C2 C3B C4B -5(3) . . . . ?
C3A C2 C3B C4B -88.9(17) 6 . . . ?
C1 C2 C3B C8B -96(7) . . . . ?
C3B C2 C3B C8B 54.9(5) 6 . . . ?
C3A C2 C3B C8B 172(3) . . . . ?
C3A C2 C3B C8B 87.9(17) 6 . . . ?
C8B C3B C4B C5B -0.2(3) . . . . ?
C2 C3B C4B C5B 176.4(4) . . . . ?
C3B C4B C5B C6B -0.4(3) . . . . ?
C4B C5B C6B C7B 0.6(7) . . . . ?
C4B C5B C6B N1B -178.1(8) . . . . ?
N2B N1B C6B C5B -5.0(17) . . . . ?
N2B N1B C6B C7B 176.4(10) . . . . ?
C5B C6B C7B C8B -0.2(10) . . . . ?
N1B C6B C7B C8B 178.4(9) . . . . ?
C6B C7B C8B C3B -0.3(10) . . . . ?
C4B C3B C8B C7B 0.5(7) . . . . ?
C2 C3B C8B C7B -176.3(6) . . . . ?
N1B N2B C9B C10B 0.4(11) . . . . ?
N1B N2B C9B C14B -169.7(10) . . . . ?
C14B C9B C10B C11B 0.1(3) . . . . ?
N2B C9B C10B C11B -169.9(5) . . . . ?
C9B C10B C11B C12 0.0(3) . . . . ?
N3 C12 C11B C10B -176.0(3) . . . . ?
C13A C12 C11B C10B 51.2(4) 6 . . . ?
C13A C12 C11B C10B 7.8(5) . . . . ?
C13B C12 C11B C10B 0.0(7) . . . . ?
C13B C12 C11B C10B 63.6(6) 6 . . . ?
C11B C12 C11B C10B -64.1(4) 6 . . . ?
C11A C12 C11B C10B -80.2(4) 6 . . . ?
C11A C12 C11B C10B -156(2) . . . . ?
N3 C12 C13B C14B 176.9(6) . . . . ?
C13A C12 C13B C14B -69.6(6) 6 . . . ?
C13A C12 C13B C14B -35.6(18) . . . . ?
C13B C12 C13B C14B -80.4(7) 6 . . . ?
C11B C12 C13B C14B -0.1(9) . . . . ?
C11B C12 C13B C14B 39.5(7) 6 . . . ?
C11A C12 C13B C14B 47.1(7) 6 . . . ?
C11A C12 C13B C14B 6.0(10) . . . . ?
C12 C13B C14B C9B 0.1(10) . . . . ?
C10B C9B C14B C13B -0.1(7) . . . . ?
N2B C9B C14B C13B 170.2(7) . . . . ?
C22A C18A C19A C20A -0.6(4) . . . . ?
C17A C18A C19A C20A 179.7(2) . . . . ?
C21B N4 C20A N4 -88.9(6) 6 . . 6 ?
C20A N4 C20A N4 180.003(2) 6 . . 6 ?
C21B N4 C20A N4 -52.3(4) . . . 6 ?
C20B N4 C20A N4 -160.3(4) . . . 6 ?
C21A N4 C20A N4 -105.3(3) . . . 6 ?
C20B N4 C20A N4 -68.4(19) 6 . . 6 ?
C21A N4 C20A N4 -48.1(2) 6 . . 6 ?
N4 N4 C20A C19A 102.8(4) 6 . . . ?
C21B N4 C20A C19A 13.9(8) 6 . . . ?
C20A N4 C20A C19A -77.2(4) 6 . . . ?
C21B N4 C20A C19A 50.5(5) . . . . ?
C20B N4 C20A C19A -57.5(5) . . . . ?
C21A N4 C20A C19A -2.5(6) . . . . ?
C20B N4 C20A C19A 34.4(18) 6 . . . ?
C21A N4 C20A C19A 54.7(4) 6 . . . ?
C18A C19A C20A N4 20.4(6) . . . 6 ?
C18A C19A C20A N4 1.2(5) . . . . ?
N4 N4 C21A C22A -69.6(4) 6 . . . ?
C21B N4 C21A C22A -99.7(15) 6 . . . ?
C20A N4 C21A C22A 38.4(6) 6 . . . ?
C21B N4 C21A C22A -77.8(5) . . . . ?
C20B N4 C21A C22A 37.5(6) . . . . ?
C20A N4 C21A C22A 3.3(6) . . . . ?
C20B N4 C21A C22A -4.9(6) 6 . . . ?
C21A N4 C21A C22A -69.6(4) 6 . . . ?
C21B N4 C21A N4 -30.0(14) 6 . . 6 ?
C20A N4 C21A N4 108.0(4) 6 . . 6 ?
C21B N4 C21A N4 -8.2(4) . . . 6 ?
C20B N4 C21A N4 107.2(4) . . . 6 ?
C20A N4 C21A N4 72.9(3) . . . 6 ?
C20B N4 C21A N4 64.8(4) 6 . . 6 ?
C21A N4 C21A N4 0.000(2) 6 . . 6 ?
C19A C18A C22A C21A 1.3(5) . . . . ?
C17A C18A C22A C21A -179.0(3) . . . . ?
N4 C21A C22A C18A -2.8(6) . . . . ?
N4 C21A C22A C18A -16.1(6) 6 . . . ?
C22B C18B C19B C20B 0.4(5) . . . . ?
C17B C18B C19B C20B -179.3(4) . . . . ?
N4 N4 C20B C19B 70.0(6) 6 . . . ?
C21B N4 C20B C19B -35.4(8) 6 . . . ?
C20A N4 C20B C19B 138(2) 6 . . . ?
C21B N4 C20B C19B 4.4(8) . . . . ?
C20A N4 C20B C19B 88.4(7) . . . . ?
C21A N4 C20B C19B -45.4(6) . . . . ?
C20B N4 C20B C19B 70.0(6) 6 . . . ?
C21A N4 C20B C19B 15.0(7) 6 . . . ?
C21B N4 C20B N4 -105.5(5) 6 . . 6 ?
C20A N4 C20B N4 67.9(19) 6 . . 6 ?
C21B N4 C20B N4 -65.6(4) . . . 6 ?
C20A N4 C20B N4 18.4(3) . . . 6 ?
C21A N4 C20B N4 -115.4(3) . . . 6 ?
C20B N4 C20B N4 0.002(4) 6 . . 6 ?
C21A N4 C20B N4 -55.0(3) 6 . . 6 ?
C18B C19B C20B N4 -3.0(8) . . . . ?
C18B C19B C20B N4 11.8(7) . . . 6 ?
C21B N4 C21B N4 180.0 6 . . 6 ?
C20A N4 C21B N4 85.4(5) 6 . . 6 ?
C20B N4 C21B N4 97.7(4) . . . 6 ?
C20A N4 C21B N4 53.7(3) . . . 6 ?
C21A N4 C21B N4 171.6(4) . . . 6 ?
C20B N4 C21B N4 57.3(4) 6 . . 6 ?
C21A N4 C21B N4 31.6(15) 6 . . 6 ?
N4 N4 C21B C22B -102.1(8) 6 . . . ?
C21B N4 C21B C22B 77.9(8) 6 . . . ?
C20A N4 C21B C22B -16.7(10) 6 . . . ?
C20B N4 C21B C22B -4.4(9) . . . . ?
C20A N4 C21B C22B -48.3(8) . . . . ?
C21A N4 C21B C22B 69.5(7) . . . . ?
C20B N4 C21B C22B -44.8(8) 6 . . . ?
C21A N4 C21B C22B -70.5(16) 6 . . . ?
N4 C21B C22B C18B -19.1(12) 6 . . . ?
N4 C21B C22B C18B 2.2(11) . . . . ?
C19B C18B C22B C21B 0.1(7) . . . . ?
C17B C18B C22B C21B 179.8(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        33.17
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         3.143
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.101

