# Electronic Supplementary Material (ESI) for Faraday Discussions.
# 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_ico200
_database_code_depnum_ccdc_archive 'CCDC 1541305'
_audit_update_record             
;
2017-03-30 deposited with the CCDC.
2017-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C14 H10 F4 I N3), C12 H23 N2 1+, I 1-'
_chemical_formula_sum            'C40 H43 F8 I3 N8'
_chemical_formula_weight         1168.52

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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           Monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

_cell_length_a                   10.406(2)
_cell_length_b                   7.8092(14)
_cell_length_c                   26.717(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.90(2)
_cell_angle_gamma                90.00
_cell_volume                     2168.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9091
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      35.45
_exptl_crystal_description       BLOCK
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.09
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_max          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1140
_exptl_absorpt_coefficient_mu    2.236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_correction_T_min  0.6319
_exptl_absorpt_correction_T_max  0.7471

_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            89689
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         35.99
_reflns_number_total             18631
_reflns_number_gt                17551
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    
;
SHELXS (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;
_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. 
 The crystal used for data collection was a racemic twinning.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0243P)²+0.3509P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.661(6)
_refine_ls_number_reflns         18631
_refine_ls_number_parameters     536
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0204
_refine_ls_wR_factor_ref         0.0449
_refine_ls_wR_factor_gt          0.0439
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.007
_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 0.700900(11) 0.849793(14) 0.503261(3) 0.02484(2) Uani 1 1 d . . .
I2 I 0.773363(9) 0.802612(12) 0.628185(3) 0.01755(2) Uani 1 1 d . . .
F1 F 0.63773(9) 0.72914(17) 0.81741(4) 0.0296(2) Uani 1 1 d . . .
F2 F 0.59509(9) 0.74071(16) 0.71962(4) 0.0265(2) Uani 1 1 d . . .
F3 F 1.04039(8) 0.80461(16) 0.69783(3) 0.02343(18) Uani 1 1 d . . .
F4 F 1.08610(9) 0.78631(16) 0.79609(3) 0.0245(2) Uani 1 1 d . . .
N1 N 0.90036(12) 0.75832(18) 0.86299(4) 0.0189(2) Uani 1 1 d . . .
N2 N 0.82316(13) 0.67724(17) 0.88957(4) 0.0182(2) Uani 1 1 d . . .
N3 N 0.91463(13) 0.67616(18) 1.09746(5) 0.0200(2) Uani 1 1 d . . .
C1 C 0.73986(14) 0.7427(2) 0.78934(5) 0.0193(3) Uani 1 1 d . . .
C2 C 0.71738(14) 0.7527(2) 0.73797(5) 0.0188(3) Uani 1 1 d . . .
C3 C 0.81521(14) 0.77541(19) 0.70554(5) 0.0170(3) Uani 1 1 d . . .
C4 C 0.93966(14) 0.7853(2) 0.72680(5) 0.0175(3) Uani 1 1 d . . .
C5 C 0.96339(14) 0.7760(2) 0.77809(5) 0.0177(3) Uani 1 1 d . . .
C6 C 0.86509(14) 0.7539(2) 0.81125(5) 0.0182(3) Uani 1 1 d . . .
C7 C 0.85224(14) 0.68390(19) 0.94126(5) 0.0160(2) Uani 1 1 d . . .
C8 C 0.77124(14) 0.5915(2) 0.97133(5) 0.0173(3) Uani 1 1 d . . .
H8 H 0.7014 0.5289 0.9561 0.021 Uiso 1 1 calc R . .
C9 C 0.79039(14) 0.5890(2) 1.02276(5) 0.0172(2) Uani 1 1 d . . .
H9 H 0.7336 0.5252 1.0424 0.021 Uiso 1 1 calc R . .
C10 C 0.89404(13) 0.68067(18) 1.04680(5) 0.0153(2) Uani 1 1 d . . .
C11 C 0.97508(14) 0.7759(2) 1.01571(5) 0.0176(3) Uani 1 1 d . . .
H11 H 1.0448 0.8394 1.0307 0.021 Uiso 1 1 calc R . .
C12 C 0.95447(14) 0.7778(2) 0.96447(5) 0.0173(3) Uani 1 1 d . . .
H12 H 1.0096 0.8429 0.9445 0.021 Uiso 1 1 calc R . .
C13 C 0.82494(18) 0.5849(2) 1.12803(6) 0.0244(3) Uani 1 1 d . . .
H13A H 0.8233 0.4636 1.1187 0.037 Uiso 1 1 calc R . .
H13B H 0.7386 0.6337 1.1225 0.037 Uiso 1 1 calc R . .
H13C H 0.8526 0.5961 1.1635 0.037 Uiso 1 1 calc R . .
C14 C 1.01896(16) 0.7705(3) 1.12334(6) 0.0270(4) Uani 1 1 d . . .
H14A H 0.9946 0.8912 1.1262 0.041 Uiso 1 1 calc R . .
H14B H 1.0968 0.7614 1.1043 0.041 Uiso 1 1 calc R . .
H14C H 1.0357 0.7222 1.1569 0.041 Uiso 1 1 calc R . .
I3 I 0.542338(11) 0.705697(13) 0.392985(3) 0.02387(2) Uani 1 1 d . . .
F5 F 0.59211(10) 0.48983(15) 0.20417(4) 0.0263(2) Uani 1 1 d . . .
F6 F 0.65878(11) 0.50234(15) 0.30120(4) 0.0281(2) Uani 1 1 d . . .
F7 F 0.28900(11) 0.83565(19) 0.32919(4) 0.0371(3) Uani 1 1 d . . .
F8 F 0.21830(10) 0.8139(2) 0.23173(4) 0.0367(3) Uani 1 1 d . . .
N4 N 0.35972(13) 0.6446(2) 0.16356(5) 0.0220(3) Uani 1 1 d . . .
N5 N 0.44485(12) 0.69686(19) 0.13513(4) 0.0191(2) Uani 1 1 d . . .
N6 N 0.33699(12) 0.68235(18) -0.07188(4) 0.0189(2) Uani 1 1 d . . .
C15 C 0.51593(16) 0.5762(2) 0.23417(5) 0.0204(3) Uani 1 1 d . . .
C16 C 0.54990(16) 0.5826(2) 0.28505(6) 0.0212(3) Uani 1 1 d . . .
C17 C 0.47601(16) 0.6691(2) 0.31827(5) 0.0218(3) Uani 1 1 d . . .
C18 C 0.36362(17) 0.7454(3) 0.29913(6) 0.0251(3) Uani 1 1 d . . .
C19 C 0.32698(16) 0.7357(2) 0.24864(6) 0.0241(3) Uani 1 1 d . . .
C20 C 0.40354(15) 0.6540(2) 0.21489(5) 0.0206(3) Uani 1 1 d . . .
C21 C 0.41119(13) 0.6854(2) 0.08374(5) 0.0164(2) Uani 1 1 d . . .
C22 C 0.49319(14) 0.7682(2) 0.05189(5) 0.0181(3) Uani 1 1 d . . .
H22 H 0.5666 0.8267 0.0659 0.022 Uiso 1 1 calc R . .
C23 C 0.47040(14) 0.7674(2) 0.00062(5) 0.0178(3) Uani 1 1 d . . .
H23 H 0.5278 0.8251 -0.0201 0.021 Uiso 1 1 calc R . .
C24 C 0.36201(13) 0.68095(18) -0.02130(5) 0.0151(2) Uani 1 1 d . . .
C25 C 0.28057(14) 0.5935(2) 0.01120(5) 0.0172(3) Uani 1 1 d . . .
H25 H 0.2084 0.5320 -0.0026 0.021 Uiso 1 1 calc R . .
C26 C 0.30422(11) 0.59625(16) 0.06244(4) 0.0171(2) Uani 1 1 d . . .
H26 H 0.2480 0.5376 0.0835 0.021 Uiso 1 1 calc R . .
C27B C 0.43226(11) 0.75119(16) -0.10474(4) 0.0262(3) Uani 1 1 d R . .
H27D H 0.5115 0.6836 -0.1010 0.039 Uiso 1 1 calc R . .
H27E H 0.4508 0.8706 -0.0957 0.039 Uiso 1 1 calc R . .
H27F H 0.3984 0.7456 -0.1396 0.039 Uiso 1 1 calc R . .
C28B C 0.23124(15) 0.5844(2) -0.09516(6) 0.0205(3) Uani 1 1 d . . .
H28D H 0.1534 0.6034 -0.0768 0.031 Uiso 1 1 calc R . .
H28E H 0.2531 0.4623 -0.0944 0.031 Uiso 1 1 calc R . .
H29F H 0.2160 0.6215 -0.1300 0.031 Uiso 1 1 calc R . .
N7 N 0.70518(13) 0.27544(18) 0.42897(5) 0.0211(3) Uani 1 1 d . . .
N8 N 0.83047(15) 0.36402(19) 0.48983(5) 0.0247(3) Uani 1 1 d . . .
C29 C 0.71000(16) 0.3259(2) 0.47621(6) 0.0239(3) Uani 1 1 d . . .
H29 H 0.6387 0.3336 0.4970 0.029 Uiso 1 1 calc R . .
C30 C 0.82733(18) 0.2813(3) 0.41162(7) 0.0276(3) Uani 1 1 d . . .
H30 H 0.8518 0.2522 0.3789 0.033 Uiso 1 1 calc R . .
C31 C 0.90590(17) 0.3365(2) 0.45026(7) 0.0291(3) Uani 1 1 d . . .
H31 H 0.9963 0.3530 0.4499 0.035 Uiso 1 1 calc R . .
C32 C 0.59017(19) 0.2150(3) 0.40055(8) 0.0357(4) Uani 1 1 d . . .
H32A H 0.5824 0.2744 0.3682 0.054 Uiso 1 1 calc R . .
H32B H 0.5139 0.2387 0.4195 0.054 Uiso 1 1 calc R . .
H32C H 0.5971 0.0914 0.3949 0.054 Uiso 1 1 calc R . .
C33 C 0.8780(2) 0.4216(3) 0.53971(7) 0.0385(5) Uani 1 1 d . . .
H33A H 0.8062 0.4747 0.5571 0.046 Uiso 1 1 calc R . .
H33B H 0.9447 0.5104 0.5358 0.046 Uiso 1 1 calc R . .
C34 C 0.93379(18) 0.2793(2) 0.57143(6) 0.0269(3) Uani 1 1 d . . .
H34A H 1.0017 0.2206 0.5532 0.032 Uiso 1 1 calc R . .
H34B H 0.8656 0.1946 0.5777 0.032 Uiso 1 1 calc R . .
C35 C 0.99110(17) 0.3461(2) 0.62146(6) 0.0263(3) Uani 1 1 d . . .
H35A H 1.0665 0.4189 0.6152 0.032 Uiso 1 1 calc R . .
H35B H 0.9265 0.4185 0.6373 0.032 Uiso 1 1 calc R . .
C36 C 1.0325(2) 0.2033(3) 0.65730(7) 0.0323(4) Uani 1 1 d . . .
H36A H 1.1047 0.1403 0.6431 0.039 Uiso 1 1 calc R . .
H36B H 0.9600 0.1221 0.6597 0.039 Uiso 1 1 calc R . .
C37 C 1.07427(18) 0.2633(3) 0.70983(7) 0.0302(4) Uani 1 1 d . . .
H37A H 1.0967 0.1620 0.7307 0.036 Uiso 1 1 calc R . .
H37B H 1.0008 0.3214 0.7248 0.036 Uiso 1 1 calc R . .
C38 C 1.18873(16) 0.3851(2) 0.71144(6) 0.0224(3) Uani 1 1 d . . .
H38A H 1.2551 0.3390 0.6898 0.027 Uiso 1 1 calc R . .
H38B H 1.1605 0.4972 0.6975 0.027 Uiso 1 1 calc R . .
C39 C 1.24854(17) 0.4123(3) 0.76398(7) 0.0270(3) Uani 1 1 d . . .
H39A H 1.1831 0.4621 0.7853 0.032 Uiso 1 1 calc R . .
H39B H 1.2744 0.2999 0.7784 0.032 Uiso 1 1 calc R . .
C40C C 1.3650(2) 0.5292(3) 0.76499(9) 0.0368(4) Uani 1 1 d . . .
H40A H 1.3375 0.6461 0.7564 0.055 Uiso 1 1 calc R . .
H40C H 1.4254 0.4888 0.7406 0.055 Uiso 1 1 calc R . .
H40D H 1.4072 0.5285 0.7986 0.055 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
I2 C3 2.1011(13) . ?
F1 C1 1.3357(18) . ?
F2 C2 1.3438(17) . ?
F3 C4 1.3425(17) . ?
F4 C5 1.3439(16) . ?
N1 N2 1.2681(19) . ?
N1 C6 1.4127(18) . ?
N2 C7 1.3996(17) . ?
N3 C10 1.3601(17) . ?
N3 C13 1.457(2) . ?
N3 C14 1.457(2) . ?
C1 C2 1.383(2) . ?
C1 C6 1.404(2) . ?
C2 C3 1.381(2) . ?
C3 C4 1.3897(19) . ?
C4 C5 1.3821(18) . ?
C5 C6 1.397(2) . ?
C7 C8 1.395(2) . ?
C7 C12 1.410(2) . ?
C8 C9 1.379(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.421(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.423(2) . ?
C11 C12 1.3749(19) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
I3 C17 2.0985(15) . ?
F5 C15 1.3381(19) . ?
F6 C16 1.3465(19) . ?
F7 C18 1.345(2) . ?
F8 C19 1.343(2) . ?
N4 N5 1.263(2) . ?
N4 C20 1.4250(19) . ?
N5 C21 1.4026(17) . ?
N6 C24 1.3632(17) . ?
N6 C28B 1.454(2) . ?
N6 C27B 1.4597(17) . ?
C15 C16 1.388(2) . ?
C15 C20 1.393(2) . ?
C16 C17 1.380(2) . ?
C17 C18 1.387(2) . ?
C18 C19 1.385(2) . ?
C19 C20 1.389(2) . ?
C21 C22 1.394(2) . ?
C21 C26 1.4085(18) . ?
C22 C23 1.378(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.4156(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.419(2) . ?
C25 C26 1.3787(17) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H29F 0.9800 . ?
N7 C29 1.321(2) . ?
N7 C30 1.376(2) . ?
N7 C32 1.463(2) . ?
N8 C29 1.321(2) . ?
N8 C31 1.365(2) . ?
N8 C33 1.469(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.355(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.497(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.528(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.518(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.522(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.523(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.521(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40C 1.516(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40C H40A 0.9800 . ?
C40C H40C 0.9800 . ?
C40C H40D 0.9800 . ?

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
N2 N1 C6 113.28(13) . . ?
N1 N2 C7 114.99(12) . . ?
C10 N3 C13 119.82(13) . . ?
C10 N3 C14 122.36(14) . . ?
C13 N3 C14 117.66(13) . . ?
F1 C1 C2 117.54(13) . . ?
F1 C1 C6 121.26(12) . . ?
C2 C1 C6 121.14(14) . . ?
F2 C2 C3 119.63(12) . . ?
F2 C2 C1 117.89(13) . . ?
C3 C2 C1 122.47(13) . . ?
C2 C3 C4 116.86(12) . . ?
C2 C3 I2 120.49(10) . . ?
C4 C3 I2 122.61(11) . . ?
F3 C4 C5 118.17(12) . . ?
F3 C4 C3 120.61(12) . . ?
C5 C4 C3 121.22(13) . . ?
F4 C5 C4 118.06(13) . . ?
F4 C5 C6 119.56(12) . . ?
C4 C5 C6 122.37(13) . . ?
C5 C6 C1 115.92(13) . . ?
C5 C6 N1 117.07(13) . . ?
C1 C6 N1 126.82(13) . . ?
C8 C7 N2 116.25(13) . . ?
C8 C7 C12 118.70(12) . . ?
N2 C7 C12 125.04(13) . . ?
C9 C8 C7 121.35(13) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 120.77(14) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
N3 C10 C9 120.97(14) . . ?
N3 C10 C11 121.75(13) . . ?
C9 C10 C11 117.28(12) . . ?
C12 C11 C10 121.30(13) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C7 120.58(14) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
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 . . ?
N5 N4 C20 111.22(13) . . ?
N4 N5 C21 114.83(12) . . ?
C24 N6 C28B 121.49(13) . . ?
C24 N6 C27B 119.85(11) . . ?
C28B N6 C27B 117.31(11) . . ?
F5 C15 C16 118.39(14) . . ?
F5 C15 C20 120.65(13) . . ?
C16 C15 C20 120.93(15) . . ?
F6 C16 C17 120.60(13) . . ?
F6 C16 C15 117.75(15) . . ?
C17 C16 C15 121.65(15) . . ?
C16 C17 C18 117.39(14) . . ?
C16 C17 I3 120.74(12) . . ?
C18 C17 I3 121.53(12) . . ?
F7 C18 C19 118.12(16) . . ?
F7 C18 C17 120.44(14) . . ?
C19 C18 C17 121.41(16) . . ?
F8 C19 C18 119.23(15) . . ?
F8 C19 C20 119.43(14) . . ?
C18 C19 C20 121.26(15) . . ?
C19 C20 C15 117.29(14) . . ?
C19 C20 N4 118.85(14) . . ?
C15 C20 N4 123.73(15) . . ?
C22 C21 N5 115.95(12) . . ?
C22 C21 C26 118.58(12) . . ?
N5 C21 C26 125.46(13) . . ?
C23 C22 C21 121.62(13) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C24 120.47(14) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
N6 C24 C23 120.97(13) . . ?
N6 C24 C25 121.37(13) . . ?
C23 C24 C25 117.67(12) . . ?
C26 C25 C24 121.20(12) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C21 120.43(12) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
N6 C27B H27D 109.5 . . ?
N6 C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
N6 C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
N6 C28B H28D 109.5 . . ?
N6 C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
N6 C28B H29F 109.5 . . ?
H28D C28B H29F 109.5 . . ?
H28E C28B H29F 109.5 . . ?
C29 N7 C30 108.72(14) . . ?
C29 N7 C32 125.65(16) . . ?
C30 N7 C32 125.55(16) . . ?
C29 N8 C31 109.03(14) . . ?
C29 N8 C33 126.18(17) . . ?
C31 N8 C33 124.77(17) . . ?
N7 C29 N8 108.65(15) . . ?
N7 C29 H29 125.7 . . ?
N8 C29 H29 125.7 . . ?
C31 C30 N7 106.62(15) . . ?
C31 C30 H30 126.7 . . ?
N7 C30 H30 126.7 . . ?
C30 C31 N8 106.96(16) . . ?
C30 C31 H31 126.5 . . ?
N8 C31 H31 126.5 . . ?
N7 C32 H32A 109.5 . . ?
N7 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N7 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N8 C33 C34 112.92(16) . . ?
N8 C33 H33A 109.0 . . ?
C34 C33 H33A 109.0 . . ?
N8 C33 H33B 109.0 . . ?
C34 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 C35 111.38(15) . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C35 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C36 C35 C34 112.74(15) . . ?
C36 C35 H35A 109.0 . . ?
C34 C35 H35A 109.0 . . ?
C36 C35 H35B 109.0 . . ?
C34 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C35 C36 C37 114.46(17) . . ?
C35 C36 H36A 108.6 . . ?
C37 C36 H36A 108.6 . . ?
C35 C36 H36B 108.6 . . ?
C37 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
C36 C37 C38 113.90(15) . . ?
C36 C37 H37A 108.8 . . ?
C38 C37 H37A 108.8 . . ?
C36 C37 H37B 108.8 . . ?
C38 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C39 C38 C37 113.34(14) . . ?
C39 C38 H38A 108.9 . . ?
C37 C38 H38A 108.9 . . ?
C39 C38 H38B 108.9 . . ?
C37 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
C40C C39 C38 112.93(16) . . ?
C40C C39 H39A 109.0 . . ?
C38 C39 H39A 109.0 . . ?
C40C C39 H39B 109.0 . . ?
C38 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
C39 C40C H40A 109.5 . . ?
C39 C40C H40C 109.5 . . ?
H40A C40C H40C 109.5 . . ?
C39 C40C H40D 109.5 . . ?
H40A C40C H40D 109.5 . . ?
H40C C40C H40D 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 N2 C7 -177.75(13) . . . . ?
F1 C1 C2 F2 -2.8(2) . . . . ?
C6 C1 C2 F2 179.89(15) . . . . ?
F1 C1 C2 C3 176.78(16) . . . . ?
C6 C1 C2 C3 -0.5(3) . . . . ?
F2 C2 C3 C4 -179.41(15) . . . . ?
C1 C2 C3 C4 1.0(2) . . . . ?
F2 C2 C3 I2 2.9(2) . . . . ?
C1 C2 C3 I2 -176.74(13) . . . . ?
C2 C3 C4 F3 178.97(15) . . . . ?
I2 C3 C4 F3 -3.3(2) . . . . ?
C2 C3 C4 C5 -1.2(2) . . . . ?
I2 C3 C4 C5 176.50(12) . . . . ?
F3 C4 C5 F4 -0.2(2) . . . . ?
C3 C4 C5 F4 179.95(14) . . . . ?
F3 C4 C5 C6 -179.24(15) . . . . ?
C3 C4 C5 C6 0.9(3) . . . . ?
F4 C5 C6 C1 -179.40(15) . . . . ?
C4 C5 C6 C1 -0.4(2) . . . . ?
F4 C5 C6 N1 5.3(2) . . . . ?
C4 C5 C6 N1 -175.71(15) . . . . ?
F1 C1 C6 C5 -177.03(15) . . . . ?
C2 C1 C6 C5 0.2(2) . . . . ?
F1 C1 C6 N1 -2.2(3) . . . . ?
C2 C1 C6 N1 174.98(16) . . . . ?
N2 N1 C6 C5 -155.02(15) . . . . ?
N2 N1 C6 C1 30.2(2) . . . . ?
N1 N2 C7 C8 -178.08(14) . . . . ?
N1 N2 C7 C12 2.9(2) . . . . ?
N2 C7 C8 C9 -179.85(14) . . . . ?
C12 C7 C8 C9 -0.8(2) . . . . ?
C7 C8 C9 C10 -0.2(2) . . . . ?
C13 N3 C10 C9 -3.8(2) . . . . ?
C14 N3 C10 C9 -179.18(15) . . . . ?
C13 N3 C10 C11 176.52(15) . . . . ?
C14 N3 C10 C11 1.2(2) . . . . ?
C8 C9 C10 N3 -178.85(14) . . . . ?
C8 C9 C10 C11 0.8(2) . . . . ?
N3 C10 C11 C12 179.12(14) . . . . ?
C9 C10 C11 C12 -0.6(2) . . . . ?
C10 C11 C12 C7 -0.4(2) . . . . ?
C8 C7 C12 C11 1.0(2) . . . . ?
N2 C7 C12 C11 -179.97(14) . . . . ?
C20 N4 N5 C21 177.59(14) . . . . ?
F5 C15 C16 F6 0.6(2) . . . . ?
C20 C15 C16 F6 178.98(15) . . . . ?
F5 C15 C16 C17 -179.97(15) . . . . ?
C20 C15 C16 C17 -1.6(3) . . . . ?
F6 C16 C17 C18 -178.55(16) . . . . ?
C15 C16 C17 C18 2.1(3) . . . . ?
F6 C16 C17 I3 8.0(2) . . . . ?
C15 C16 C17 I3 -171.44(13) . . . . ?
C16 C17 C18 F7 -178.16(16) . . . . ?
I3 C17 C18 F7 -4.7(2) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
I3 C17 C18 C19 173.23(14) . . . . ?
F7 C18 C19 F8 -1.0(3) . . . . ?
C17 C18 C19 F8 -178.97(17) . . . . ?
F7 C18 C19 C20 175.86(17) . . . . ?
C17 C18 C19 C20 -2.1(3) . . . . ?
F8 C19 C20 C15 179.37(16) . . . . ?
C18 C19 C20 C15 2.6(3) . . . . ?
F8 C19 C20 N4 -4.6(3) . . . . ?
C18 C19 C20 N4 178.63(17) . . . . ?
F5 C15 C20 C19 177.60(16) . . . . ?
C16 C15 C20 C19 -0.7(3) . . . . ?
F5 C15 C20 N4 1.7(3) . . . . ?
C16 C15 C20 N4 -176.59(16) . . . . ?
N5 N4 C20 C19 128.66(17) . . . . ?
N5 N4 C20 C15 -55.5(2) . . . . ?
N4 N5 C21 C22 169.49(15) . . . . ?
N4 N5 C21 C26 -11.5(2) . . . . ?
N5 C21 C22 C23 -179.66(14) . . . . ?
C26 C21 C22 C23 1.3(2) . . . . ?
C21 C22 C23 C24 -0.1(2) . . . . ?
C28B N6 C24 C23 175.66(14) . . . . ?
C27B N6 C24 C23 9.3(2) . . . . ?
C28B N6 C24 C25 -4.5(2) . . . . ?
C27B N6 C24 C25 -170.87(13) . . . . ?
C22 C23 C24 N6 178.56(14) . . . . ?
C22 C23 C24 C25 -1.3(2) . . . . ?
N6 C24 C25 C26 -178.22(14) . . . . ?
C23 C24 C25 C26 1.6(2) . . . . ?
C24 C25 C26 C21 -0.5(2) . . . . ?
C22 C21 C26 C25 -0.9(2) . . . . ?
N5 C21 C26 C25 -179.90(14) . . . . ?
C30 N7 C29 N8 0.04(19) . . . . ?
C32 N7 C29 N8 177.18(15) . . . . ?
C31 N8 C29 N7 -0.3(2) . . . . ?
C33 N8 C29 N7 -178.54(16) . . . . ?
C29 N7 C30 C31 0.2(2) . . . . ?
C32 N7 C30 C31 -176.90(17) . . . . ?
N7 C30 C31 N8 -0.4(2) . . . . ?
C29 N8 C31 C30 0.5(2) . . . . ?
C33 N8 C31 C30 178.72(17) . . . . ?
C29 N8 C33 C34 97.2(2) . . . . ?
C31 N8 C33 C34 -80.7(3) . . . . ?
N8 C33 C34 C35 175.80(17) . . . . ?
C33 C34 C35 C36 172.38(19) . . . . ?
C34 C35 C36 C37 -172.63(17) . . . . ?
C35 C36 C37 C38 -60.3(2) . . . . ?
C36 C37 C38 C39 -166.93(17) . . . . ?
C37 C38 C39 C40C 178.18(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C27B H27F F5 0.98 2.58 3.2444(15) 125.4 2_655
C30 H30 F3 0.95 2.42 3.299(2) 153.6 2_746
C31 H31 I2 0.95 3.28 4.039(2) 138.3 2_746
C32 H32B I1 0.98 3.24 4.204(3) 169.5 2_646
C32 H32B I2 0.98 3.23 3.883(2) 125.7 2_646
C32 H32C I3 0.98 3.07 4.012(2) 162.8 1_545
C33 H33A I2 0.99 3.22 3.986(2) 135.7 .

_diffrn_measured_fraction_theta_max 0.922
_diffrn_reflns_theta_full        32.000
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.254
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.078
####################################################################### 
# 
# 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_ico288
_database_code_depnum_ccdc_archive 'CCDC 1541306'
_audit_update_record             
;
2017-03-30 deposited with the CCDC.
2017-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C24 H29 F4 I N2 O),  (C16 H31 N2 1+),  (I 1-)'
_chemical_formula_sum            'C64 H89 F8 I3 N6 O2'
_chemical_formula_weight         1507.11

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

_symmetry_cell_setting           Triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.9747(15)
_cell_length_b                   18.898(2)
_cell_length_c                   25.034(3)
_cell_angle_alpha                87.618(12)
_cell_angle_beta                 76.317(10)
_cell_angle_gamma                76.576(10)
_cell_volume                     6694.6(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    9599
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      31.23
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.10
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_max          0.22
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3048
_exptl_absorpt_coefficient_mu    1.468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_absorpt_correction_T_min  0.6073
_exptl_absorpt_correction_T_max  0.6952

_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            208179
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         31.57
_reflns_number_total             42910
_reflns_number_gt                27374
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    
;
SHELXS (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;
_computing_structure_refinement  
;
SHELXL (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


_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. 
Due to the large number of parameters, the structure was refined in two
blocks, the first containing the diazo molecules, the second the remaining
diazo molecule, the two cations and the two iodide.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0304P)²+9.6841P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         42910
_refine_ls_number_parameters     1503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0903
_refine_ls_wR_factor_gt          0.0729
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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
I1 I -0.261317(13) 0.347312(10) 1.045056(8) 0.02093(4) Uani 1 1 d . . .
F1 F 0.06798(12) 0.42860(9) 0.99789(7) 0.0250(4) Uani 1 1 d . . .
F2 F -0.10435(12) 0.43134(9) 1.05533(7) 0.0253(4) Uani 1 1 d . . .
F3 F -0.12649(12) 0.24465(9) 0.94268(7) 0.0243(4) Uani 1 1 d . . .
F4 F 0.04548(12) 0.24448(9) 0.88216(7) 0.0252(4) Uani 1 1 d . . .
N1 N 0.15190(17) 0.33416(13) 0.89921(10) 0.0198(5) Uani 1 1 d . . .
N2 N 0.18291(17) 0.39124(13) 0.89855(10) 0.0208(5) Uani 1 1 d . . .
O1 O 0.53995(15) 0.38368(11) 0.76762(9) 0.0247(5) Uani 1 1 d . . .
C1 C 0.0205(2) 0.38530(15) 0.98168(11) 0.0177(6) Uani 1 1 d . . .
C2 C -0.0686(2) 0.38523(15) 1.01266(12) 0.0196(6) Uani 1 1 d . . .
C3 C -0.12163(19) 0.33872(14) 1.00029(11) 0.0166(5) Uani 1 1 d . . .
C4 C -0.0797(2) 0.29187(14) 0.95628(12) 0.0190(6) Uani 1 1 d . . .
C5 C 0.0090(2) 0.29166(14) 0.92460(12) 0.0180(6) Uani 1 1 d . . .
C6 C 0.0613(2) 0.33952(15) 0.93539(12) 0.0180(6) Uani 1 1 d . . .
C7 C 0.2733(2) 0.38652(15) 0.86444(12) 0.0194(6) Uani 1 1 d . . .
C8 C 0.3294(2) 0.32402(15) 0.83444(12) 0.0223(6) Uani 1 1 d . . .
H8 H 0.3066 0.2809 0.8359 0.027 Uiso 1 1 calc R . .
C9 C 0.4177(2) 0.32586(15) 0.80295(13) 0.0232(6) Uani 1 1 d . . .
H9 H 0.4558 0.2836 0.7828 0.028 Uiso 1 1 calc R . .
C10 C 0.4519(2) 0.38894(15) 0.80025(12) 0.0198(6) Uani 1 1 d . . .
C11 C 0.3974(2) 0.45099(16) 0.83028(12) 0.0218(6) Uani 1 1 d . . .
H11 H 0.4207 0.4938 0.8292 0.026 Uiso 1 1 calc R . .
C12 C 0.3085(2) 0.44891(15) 0.86168(12) 0.0207(6) Uani 1 1 d . . .
H12 H 0.2706 0.4912 0.8819 0.025 Uiso 1 1 calc R . .
C13 C 0.5811(2) 0.44594(16) 0.76350(12) 0.0217(6) Uani 1 1 d . . .
H13A H 0.5867 0.4594 0.8001 0.026 Uiso 1 1 calc R . .
H13B H 0.5410 0.4880 0.7491 0.026 Uiso 1 1 calc R . .
C14 C 0.6776(2) 0.42544(16) 0.72479(12) 0.0222(6) Uani 1 1 d . . .
H14A H 0.6704 0.4169 0.6875 0.027 Uiso 1 1 calc R . .
H14B H 0.7139 0.3795 0.7371 0.027 Uiso 1 1 calc R . .
C15 C 0.7326(2) 0.48467(16) 0.72250(12) 0.0234(6) Uani 1 1 d . . .
H15A H 0.7391 0.4935 0.7599 0.028 Uiso 1 1 calc R . .
H15B H 0.6964 0.5304 0.7100 0.028 Uiso 1 1 calc R . .
C16 C 0.8307(2) 0.46456(17) 0.68392(13) 0.0237(6) Uani 1 1 d . . .
H16A H 0.8670 0.4192 0.6969 0.028 Uiso 1 1 calc R . .
H16B H 0.8240 0.4548 0.6467 0.028 Uiso 1 1 calc R . .
C17 C 0.8861(2) 0.52347(16) 0.68020(13) 0.0241(6) Uani 1 1 d . . .
H17A H 0.8954 0.5317 0.7171 0.029 Uiso 1 1 calc R . .
H17B H 0.8487 0.5694 0.6688 0.029 Uiso 1 1 calc R . .
C18 C 0.9824(2) 0.50407(17) 0.63961(13) 0.0239(6) Uani 1 1 d . . .
H18A H 1.0199 0.4583 0.6513 0.029 Uiso 1 1 calc R . .
H18B H 0.9729 0.4952 0.6029 0.029 Uiso 1 1 calc R . .
C19 C 1.0385(2) 0.56263(17) 0.63485(13) 0.0259(7) Uani 1 1 d . . .
H19A H 1.0501 0.5703 0.6713 0.031 Uiso 1 1 calc R . .
H19B H 1.0002 0.6089 0.6244 0.031 Uiso 1 1 calc R . .
C20 C 1.1330(2) 0.54406(17) 0.59288(13) 0.0263(7) Uani 1 1 d . . .
H20A H 1.1214 0.5364 0.5565 0.032 Uiso 1 1 calc R . .
H20B H 1.1712 0.4978 0.6033 0.032 Uiso 1 1 calc R . .
C21 C 1.1893(2) 0.60272(18) 0.58808(13) 0.0285(7) Uani 1 1 d . . .
H21A H 1.2035 0.6089 0.6240 0.034 Uiso 1 1 calc R . .
H21B H 1.1502 0.6495 0.5791 0.034 Uiso 1 1 calc R . .
C22 C 1.2816(2) 0.58450(19) 0.54416(14) 0.0305(7) Uani 1 1 d . . .
H22A H 1.2671 0.5783 0.5083 0.037 Uiso 1 1 calc R . .
H22B H 1.3202 0.5375 0.5531 0.037 Uiso 1 1 calc R . .
C23 C 1.3397(3) 0.6423(2) 0.53864(15) 0.0401(9) Uani 1 1 d . . .
H23A H 1.2999 0.6900 0.5319 0.048 Uiso 1 1 calc R . .
H23B H 1.3578 0.6463 0.5738 0.048 Uiso 1 1 calc R . .
C24 C 1.4285(3) 0.6258(2) 0.49242(16) 0.0472(10) Uani 1 1 d . . .
H24A H 1.4699 0.5800 0.4998 0.071 Uiso 1 1 calc R . .
H24B H 1.4616 0.6653 0.4902 0.071 Uiso 1 1 calc R . .
H24C H 1.4113 0.6215 0.4575 0.071 Uiso 1 1 calc R . .
I2 I -0.305567(13) 0.134491(10) 0.846217(8) 0.02175(4) Uani 1 1 d . . .
F5 F -0.03400(13) 0.23952(10) 0.70662(7) 0.0277(4) Uani 1 1 d . . .
F6 F -0.20981(12) 0.22425(10) 0.74407(8) 0.0296(4) Uani 1 1 d . . .
F7 F -0.11612(13) 0.07806(10) 0.88774(7) 0.0308(4) Uani 1 1 d . . .
F8 F 0.05788(13) 0.08981(10) 0.85050(8) 0.0305(4) Uani 1 1 d . . .
N3 N 0.11080(18) 0.17715(14) 0.75111(10) 0.0235(5) Uani 1 1 d . . .
N4 N 0.17041(18) 0.15506(13) 0.77960(11) 0.0236(5) Uani 1 1 d . . .
O2 O 0.53810(14) 0.18319(11) 0.70201(9) 0.0244(5) Uani 1 1 d . . .
C25 C -0.0527(2) 0.19835(15) 0.75073(12) 0.0203(6) Uani 1 1 d . . .
C26 C -0.1438(2) 0.19021(15) 0.77062(12) 0.0207(6) Uani 1 1 d . . .
C27 C -0.1682(2) 0.14924(15) 0.81624(12) 0.0203(6) Uani 1 1 d . . .
C28 C -0.0972(2) 0.11780(16) 0.84206(12) 0.0225(6) Uani 1 1 d . . .
C29 C -0.0055(2) 0.12495(16) 0.82296(12) 0.0224(6) Uani 1 1 d . . .
C30 C 0.0200(2) 0.16531(15) 0.77658(12) 0.0193(6) Uani 1 1 d . . .
C31 C 0.2620(2) 0.16529(15) 0.75514(12) 0.0217(6) Uani 1 1 d . . .
C32 C 0.3289(2) 0.13797(16) 0.78541(13) 0.0242(6) Uani 1 1 d . . .
H32 H 0.3111 0.1152 0.8195 0.029 Uiso 1 1 calc R . .
C33 C 0.4209(2) 0.14378(16) 0.76622(13) 0.0230(6) Uani 1 1 d . . .
H33 H 0.4668 0.1244 0.7867 0.028 Uiso 1 1 calc R . .
C34 C 0.4463(2) 0.17828(16) 0.71646(13) 0.0216(6) Uani 1 1 d . . .
C35 C 0.3792(2) 0.20723(17) 0.68649(13) 0.0248(6) Uani 1 1 d . . .
H35 H 0.3966 0.2316 0.6530 0.030 Uiso 1 1 calc R . .
C36 C 0.2871(2) 0.20035(17) 0.70573(13) 0.0251(6) Uani 1 1 d . . .
H36 H 0.2411 0.2195 0.6853 0.030 Uiso 1 1 calc R . .
C37 C 0.5674(2) 0.22885(17) 0.65698(12) 0.0244(6) Uani 1 1 d . . .
H37A H 0.5259 0.2784 0.6621 0.029 Uiso 1 1 calc R . .
H37B H 0.5651 0.2083 0.6218 0.029 Uiso 1 1 calc R . .
C38 C 0.6672(2) 0.23111(18) 0.65725(13) 0.0258(7) Uani 1 1 d . . .
H38A H 0.7061 0.1807 0.6548 0.031 Uiso 1 1 calc R . .
H38B H 0.6674 0.2526 0.6926 0.031 Uiso 1 1 calc R . .
C39 C 0.7117(2) 0.27495(17) 0.61018(13) 0.0237(6) Uani 1 1 d . . .
H39A H 0.7103 0.2543 0.5748 0.028 Uiso 1 1 calc R . .
H39B H 0.6741 0.3258 0.6132 0.028 Uiso 1 1 calc R . .
C40 C 0.8131(2) 0.27446(17) 0.61074(12) 0.0238(6) Uani 1 1 d . . .
H40A H 0.8500 0.2234 0.6081 0.029 Uiso 1 1 calc R . .
H40B H 0.8139 0.2948 0.6464 0.029 Uiso 1 1 calc R . .
C41 C 0.8610(2) 0.31745(17) 0.56450(12) 0.0237(6) Uani 1 1 d . . .
H41A H 0.8246 0.3686 0.5673 0.028 Uiso 1 1 calc R . .
H41B H 0.8599 0.2974 0.5288 0.028 Uiso 1 1 calc R . .
C42 C 0.9631(2) 0.31585(17) 0.56531(13) 0.0243(6) Uani 1 1 d . . .
H42A H 0.9644 0.3356 0.6011 0.029 Uiso 1 1 calc R . .
H42B H 0.9997 0.2647 0.5622 0.029 Uiso 1 1 calc R . .
C43 C 1.0103(2) 0.35946(17) 0.51913(13) 0.0244(6) Uani 1 1 d . . .
H43A H 1.0077 0.3402 0.4835 0.029 Uiso 1 1 calc R . .
H43B H 0.9740 0.4107 0.5227 0.029 Uiso 1 1 calc R . .
C44 C 1.1124(2) 0.35771(16) 0.51847(13) 0.0252(6) Uani 1 1 d . . .
H44A H 1.1487 0.3065 0.5154 0.030 Uiso 1 1 calc R . .
H44B H 1.1151 0.3780 0.5537 0.030 Uiso 1 1 calc R . .
C45 C 1.1582(2) 0.40049(17) 0.47140(13) 0.0259(7) Uani 1 1 d . . .
H45A H 1.1538 0.3806 0.4364 0.031 Uiso 1 1 calc R . .
H45B H 1.1216 0.4516 0.4749 0.031 Uiso 1 1 calc R . .
C46 C 1.2608(2) 0.39975(17) 0.46829(13) 0.0256(7) Uani 1 1 d . . .
H46A H 1.2973 0.3487 0.4669 0.031 Uiso 1 1 calc R . .
H46B H 1.2653 0.4229 0.5020 0.031 Uiso 1 1 calc R . .
C47 C 1.3041(2) 0.43959(18) 0.41822(14) 0.0305(7) Uani 1 1 d . . .
H47A H 1.2985 0.4166 0.3847 0.037 Uiso 1 1 calc R . .
H47B H 1.2673 0.4906 0.4199 0.037 Uiso 1 1 calc R . .
C48 C 1.4069(3) 0.4397(2) 0.41329(16) 0.0418(9) Uani 1 1 d . . .
H48A H 1.4124 0.4673 0.4442 0.063 Uiso 1 1 calc R . .
H48B H 1.4313 0.4623 0.3787 0.063 Uiso 1 1 calc R . .
H48C H 1.4434 0.3895 0.4138 0.063 Uiso 1 1 calc R . .
I3 I 1.233186(13) 0.161699(10) -0.034200(8) 0.02122(4) Uani 1 1 d . . .
F9 F 0.92232(12) 0.25879(9) 0.12750(7) 0.0253(4) Uani 1 1 d . . .
F10 F 1.09464(12) 0.26220(9) 0.06866(7) 0.0248(4) Uani 1 1 d . . .
F11 F 1.08361(13) 0.07346(9) -0.04581(7) 0.0272(4) Uani 1 1 d . . .
F12 F 0.91041(13) 0.07308(10) 0.00940(7) 0.0282(4) Uani 1 1 d . . .
N5 N 0.81999(17) 0.16768(13) 0.10760(10) 0.0205(5) Uani 1 1 d . . .
N6 N 0.79135(18) 0.11006(13) 0.10790(10) 0.0220(5) Uani 1 1 d . . .
O3 O 0.43293(14) 0.11203(11) 0.23468(9) 0.0229(4) Uani 1 1 d . . .
C49 C 0.9616(2) 0.21228(15) 0.08503(12) 0.0193(6) Uani 1 1 d . . .
C50 C 1.0503(2) 0.21377(14) 0.05443(12) 0.0188(6) Uani 1 1 d . . .
C51 C 1.0945(2) 0.16700(15) 0.00980(12) 0.0198(6) Uani 1 1 d . . .
C52 C 1.0438(2) 0.11950(15) -0.00332(12) 0.0190(6) Uani 1 1 d . . .
C53 C 0.9549(2) 0.11815(15) 0.02713(12) 0.0197(6) Uani 1 1 d . . .
C54 C 0.9113(2) 0.16346(15) 0.07324(12) 0.0176(6) Uani 1 1 d . . .
C55 C 0.6996(2) 0.11345(15) 0.14092(12) 0.0188(6) Uani 1 1 d . . .
C56 C 0.6401(2) 0.17647(15) 0.16849(12) 0.0213(6) Uani 1 1 d . . .
H56 H 0.6608 0.2206 0.1661 0.026 Uiso 1 1 calc R . .
C57 C 0.5516(2) 0.17366(16) 0.19902(12) 0.0218(6) Uani 1 1 d . . .
H57 H 0.5109 0.2162 0.2176 0.026 Uiso 1 1 calc R . .
C58 C 0.5212(2) 0.10829(15) 0.20290(12) 0.0188(6) Uani 1 1 d . . .
C59 C 0.5793(2) 0.04611(15) 0.17506(11) 0.0185(6) Uani 1 1 d . . .
H59 H 0.5583 0.0021 0.1771 0.022 Uiso 1 1 calc R . .
C60 C 0.6685(2) 0.04924(15) 0.14424(12) 0.0207(6) Uani 1 1 d . . .
H60 H 0.7088 0.0069 0.1252 0.025 Uiso 1 1 calc R . .
C61 C 0.3966(2) 0.04736(15) 0.24084(12) 0.0204(6) Uani 1 1 d . . .
H61A H 0.4384 0.0079 0.2567 0.024 Uiso 1 1 calc R . .
H61B H 0.3927 0.0306 0.2047 0.024 Uiso 1 1 calc R . .
C62 C 0.2997(2) 0.06657(16) 0.27878(12) 0.0215(6) Uani 1 1 d . . .
H62A H 0.2626 0.1115 0.2658 0.026 Uiso 1 1 calc R . .
H62B H 0.3059 0.0766 0.3161 0.026 Uiso 1 1 calc R . .
C63 C 0.2465(2) 0.00624(16) 0.28198(12) 0.0208(6) Uani 1 1 d . . .
H63A H 0.2370 -0.0017 0.2451 0.025 Uiso 1 1 calc R . .
H63B H 0.2855 -0.0395 0.2927 0.025 Uiso 1 1 calc R . .
C64 C 0.1507(2) 0.02294(16) 0.32284(12) 0.0211(6) Uani 1 1 d . . .
H64A H 0.1124 0.0695 0.3129 0.025 Uiso 1 1 calc R . .
H64B H 0.1603 0.0292 0.3600 0.025 Uiso 1 1 calc R . .
C65 C 0.0960(2) -0.03624(16) 0.32469(12) 0.0213(6) Uani 1 1 d . . .
H65A H 0.1355 -0.0833 0.3329 0.026 Uiso 1 1 calc R . .
H65B H 0.0836 -0.0408 0.2880 0.026 Uiso 1 1 calc R . .
C66 C 0.0020(2) -0.02097(16) 0.36769(12) 0.0221(6) Uani 1 1 d . . .
H66A H 0.0145 -0.0161 0.4043 0.026 Uiso 1 1 calc R . .
H66B H -0.0376 0.0259 0.3594 0.026 Uiso 1 1 calc R . .
C67 C -0.0522(2) -0.08012(16) 0.36976(12) 0.0224(6) Uani 1 1 d . . .
H67A H -0.0111 -0.1274 0.3760 0.027 Uiso 1 1 calc R . .
H67B H -0.0673 -0.0832 0.3336 0.027 Uiso 1 1 calc R . .
C68 C -0.1436(2) -0.06799(17) 0.41429(12) 0.0236(6) Uani 1 1 d . . .
H68A H -0.1285 -0.0675 0.4507 0.028 Uiso 1 1 calc R . .
H68B H -0.1838 -0.0198 0.4092 0.028 Uiso 1 1 calc R . .
C69 C -0.1984(2) -0.12614(17) 0.41350(13) 0.0262(7) Uani 1 1 d . . .
H69A H -0.1567 -0.1744 0.4165 0.031 Uiso 1 1 calc R . .
H69B H -0.2158 -0.1248 0.3776 0.031 Uiso 1 1 calc R . .
C70 C -0.2883(2) -0.11798(18) 0.45950(13) 0.0270(7) Uani 1 1 d . . .
H70A H -0.2712 -0.1189 0.4954 0.032 Uiso 1 1 calc R . .
H70B H -0.3307 -0.0701 0.4563 0.032 Uiso 1 1 calc R . .
C71 C -0.3410(2) -0.1771(2) 0.45820(15) 0.0341(8) Uani 1 1 d . . .
H71A H -0.2982 -0.2250 0.4608 0.041 Uiso 1 1 calc R . .
H71B H -0.3588 -0.1757 0.4225 0.041 Uiso 1 1 calc R . .
C72 C -0.4296(3) -0.1699(2) 0.50438(15) 0.0421(9) Uani 1 1 d . . .
H72A H -0.4126 -0.1715 0.5399 0.063 Uiso 1 1 calc R . .
H72B H -0.4597 -0.2100 0.5017 0.063 Uiso 1 1 calc R . .
H72C H -0.4736 -0.1234 0.5012 0.063 Uiso 1 1 calc R . .
I4 I 1.270565(13) 0.365358(10) 0.164325(8) 0.02109(4) Uani 1 1 d . . .
F13 F 0.90479(13) 0.41212(10) 0.16290(8) 0.0310(4) Uani 1 1 d . . .
F14 F 1.07915(13) 0.42409(10) 0.12444(7) 0.0301(4) Uani 1 1 d . . .
F15 F 1.17683(13) 0.27326(11) 0.26460(8) 0.0322(4) Uani 1 1 d . . .
F16 F 1.00176(13) 0.25735(10) 0.30298(7) 0.0304(4) Uani 1 1 d . . .
N7 N 0.85561(18) 0.31959(14) 0.26004(10) 0.0242(5) Uani 1 1 d . . .
N8 N 0.79471(18) 0.34333(14) 0.23305(11) 0.0247(5) Uani 1 1 d . . .
O4 O 0.43150(14) 0.30287(11) 0.30598(8) 0.0234(4) Uani 1 1 d . . .
C73 C 0.9693(2) 0.37619(16) 0.18888(12) 0.0211(6) Uani 1 1 d . . .
C74 C 1.0608(2) 0.38320(15) 0.16931(12) 0.0205(6) Uani 1 1 d . . .
C75 C 1.1328(2) 0.35035(15) 0.19383(12) 0.0194(6) Uani 1 1 d . . .
C76 C 1.1099(2) 0.30779(16) 0.23939(12) 0.0209(6) Uani 1 1 d . . .
C77 C 1.0193(2) 0.29980(16) 0.25906(12) 0.0214(6) Uani 1 1 d . . .
C78 C 0.9454(2) 0.33326(15) 0.23489(12) 0.0203(6) Uani 1 1 d . . .
C79 C 0.7036(2) 0.33068(15) 0.25664(12) 0.0211(6) Uani 1 1 d . . .
C80 C 0.6364(2) 0.35834(16) 0.22685(13) 0.0237(6) Uani 1 1 d . . .
H80 H 0.6531 0.3836 0.1937 0.028 Uiso 1 1 calc R . .
C81 C 0.5459(2) 0.34930(16) 0.24504(13) 0.0237(6) Uani 1 1 d . . .
H81 H 0.4996 0.3692 0.2249 0.028 Uiso 1 1 calc R . .
C82 C 0.5218(2) 0.31102(15) 0.29283(12) 0.0199(6) Uani 1 1 d . . .
C83 C 0.5888(2) 0.28236(17) 0.32312(13) 0.0260(7) Uani 1 1 d . . .
H83 H 0.5724 0.2562 0.3558 0.031 Uiso 1 1 calc R . .
C84 C 0.6801(2) 0.29263(17) 0.30466(13) 0.0252(6) Uani 1 1 d . . .
H84 H 0.7264 0.2736 0.3249 0.030 Uiso 1 1 calc R . .
C85 C 0.4031(2) 0.25545(16) 0.34971(12) 0.0225(6) Uani 1 1 d . . .
H85A H 0.4043 0.2751 0.3855 0.027 Uiso 1 1 calc R . .
H85B H 0.4458 0.2064 0.3438 0.027 Uiso 1 1 calc R . .
C86 C 0.3036(2) 0.25207(16) 0.34832(12) 0.0207(6) Uani 1 1 d . . .
H86A H 0.3054 0.2287 0.3133 0.025 Uiso 1 1 calc R . .
H86B H 0.2648 0.3023 0.3490 0.025 Uiso 1 1 calc R . .
C87 C 0.2563(2) 0.21011(16) 0.39620(12) 0.0204(6) Uani 1 1 d . . .
H87A H 0.2934 0.1592 0.3949 0.024 Uiso 1 1 calc R . .
H87B H 0.2559 0.2324 0.4314 0.024 Uiso 1 1 calc R . .
C88 C 0.1551(2) 0.21026(16) 0.39425(12) 0.0221(6) Uani 1 1 d . . .
H88A H 0.1185 0.2613 0.3952 0.027 Uiso 1 1 calc R . .
H88B H 0.1559 0.1880 0.3590 0.027 Uiso 1 1 calc R . .
C89 C 0.1053(2) 0.16945(16) 0.44128(12) 0.0208(6) Uani 1 1 d . . .
H89A H 0.1053 0.1912 0.4766 0.025 Uiso 1 1 calc R . .
H89B H 0.1413 0.1183 0.4400 0.025 Uiso 1 1 calc R . .
C90 C 0.0034(2) 0.17058(16) 0.43979(12) 0.0217(6) Uani 1 1 d . . .
H90A H -0.0333 0.2217 0.4422 0.026 Uiso 1 1 calc R . .
H90B H 0.0030 0.1500 0.4042 0.026 Uiso 1 1 calc R . .
C91 C -0.0445(2) 0.12774(16) 0.48625(12) 0.0229(6) Uani 1 1 d . . .
H91A H -0.0438 0.1485 0.5218 0.027 Uiso 1 1 calc R . .
H91B H -0.0072 0.0769 0.4838 0.027 Uiso 1 1 calc R . .
C92 C -0.1463(2) 0.12732(16) 0.48608(12) 0.0221(6) Uani 1 1 d . . .
H92A H -0.1843 0.1780 0.4890 0.027 Uiso 1 1 calc R . .
H92B H -0.1476 0.1065 0.4507 0.027 Uiso 1 1 calc R . .
C93 C -0.1907(2) 0.08353(17) 0.53295(13) 0.0240(6) Uani 1 1 d . . .
H93A H -0.1885 0.1043 0.5681 0.029 Uiso 1 1 calc R . .
H93B H -0.1521 0.0330 0.5298 0.029 Uiso 1 1 calc R . .
C94 C -0.2925(2) 0.08136(17) 0.53493(13) 0.0237(6) Uani 1 1 d . . .
H94A H -0.2953 0.0598 0.5001 0.028 Uiso 1 1 calc R . .
H94B H -0.3317 0.1317 0.5380 0.028 Uiso 1 1 calc R . .
C95 C -0.3335(2) 0.03720(18) 0.58312(14) 0.0291(7) Uani 1 1 d . . .
H95A H -0.2936 -0.0129 0.5800 0.035 Uiso 1 1 calc R . .
H95B H -0.3305 0.0590 0.6178 0.035 Uiso 1 1 calc R . .
C96 C -0.4351(2) 0.0332(2) 0.58663(16) 0.0392(9) Uani 1 1 d . . .
H96A H -0.4760 0.0823 0.5919 0.059 Uiso 1 1 calc R . .
H96B H -0.4557 0.0029 0.6177 0.059 Uiso 1 1 calc R . .
H96C H -0.4391 0.0118 0.5525 0.059 Uiso 1 1 calc R . .
I5 I 0.491064(13) 0.405490(10) 0.096297(8) 0.01992(4) Uani 1 1 d . . .
I6 I 0.479805(13) 0.097947(10) 0.914738(8) 0.01940(4) Uani 1 1 d . . .
N9 N 0.31746(17) 0.40984(12) 1.00007(9) 0.0169(5) Uani 1 1 d . . .
N10 N 0.44415(16) 0.34153(12) 0.95093(9) 0.0169(5) Uani 1 1 d . . .
C97 C 0.4038(2) 0.40888(14) 0.97044(11) 0.0172(6) Uani 1 1 d . . .
H97 H 0.4322 0.4494 0.9642 0.021 Uiso 1 1 calc R . .
C98 C 0.3017(2) 0.34077(15) 0.99976(12) 0.0209(6) Uani 1 1 d . . .
H98 H 0.2458 0.3260 1.0178 0.025 Uiso 1 1 calc R . .
C99 C 0.3806(2) 0.29838(15) 0.96910(12) 0.0217(6) Uani 1 1 d . . .
H99 H 0.3907 0.2480 0.9614 0.026 Uiso 1 1 calc R . .
C100 C 0.5387(2) 0.31511(15) 0.91566(12) 0.0187(6) Uani 1 1 d . . .
H10A H 0.5328 0.3055 0.8782 0.022 Uiso 1 1 calc R . .
H10B H 0.5691 0.2685 0.9302 0.022 Uiso 1 1 calc R . .
C101 C 0.6016(2) 0.36848(15) 0.91208(12) 0.0193(6) Uani 1 1 d . . .
H10C H 0.6095 0.3774 0.9492 0.023 Uiso 1 1 calc R . .
H10D H 0.5717 0.4154 0.8978 0.023 Uiso 1 1 calc R . .
C102 C 0.6983(2) 0.33778(15) 0.87389(12) 0.0196(6) Uani 1 1 d . . .
H10E H 0.7274 0.2908 0.8884 0.023 Uiso 1 1 calc R . .
H10F H 0.6895 0.3284 0.8371 0.023 Uiso 1 1 calc R . .
C103 C 0.7648(2) 0.38900(15) 0.86830(12) 0.0198(6) Uani 1 1 d . . .
H10G H 0.7772 0.3956 0.9047 0.024 Uiso 1 1 calc R . .
H10H H 0.7337 0.4372 0.8564 0.024 Uiso 1 1 calc R . .
C104 C 0.8586(2) 0.36105(15) 0.82723(12) 0.0210(6) Uani 1 1 d . . .
H10I H 0.8899 0.3132 0.8396 0.025 Uiso 1 1 calc R . .
H10J H 0.8458 0.3535 0.7911 0.025 Uiso 1 1 calc R . .
C105 C 0.9257(2) 0.41181(16) 0.82003(12) 0.0221(6) Uani 1 1 d . . .
H10K H 0.9376 0.4203 0.8562 0.027 Uiso 1 1 calc R . .
H10L H 0.8952 0.4593 0.8067 0.027 Uiso 1 1 calc R . .
C106 C 1.0198(2) 0.38219(17) 0.77988(13) 0.0254(7) Uani 1 1 d . . .
H10M H 1.0074 0.3700 0.7446 0.031 Uiso 1 1 calc R . .
H10N H 1.0522 0.3366 0.7947 0.031 Uiso 1 1 calc R . .
C107 C 1.0855(2) 0.43480(17) 0.76877(13) 0.0251(7) Uani 1 1 d . . .
H10O H 1.0533 0.4804 0.7539 0.030 Uiso 1 1 calc R . .
H10P H 1.0981 0.4469 0.8039 0.030 Uiso 1 1 calc R . .
C108 C 1.1788(2) 0.40419(17) 0.72866(13) 0.0263(7) Uani 1 1 d . . .
H10Q H 1.1658 0.3909 0.6939 0.032 Uiso 1 1 calc R . .
H10R H 1.2113 0.3591 0.7441 0.032 Uiso 1 1 calc R . .
C109 C 1.2446(2) 0.45603(18) 0.71588(13) 0.0278(7) Uani 1 1 d . . .
H10S H 1.2589 0.4687 0.7504 0.033 Uiso 1 1 calc R . .
H10T H 1.2120 0.5015 0.7009 0.033 Uiso 1 1 calc R . .
C110 C 1.3365(2) 0.4244(2) 0.67492(16) 0.0364(8) Uani 1 1 d . . .
H11A H 1.3221 0.4124 0.6402 0.044 Uiso 1 1 calc R . .
H11B H 1.3683 0.3785 0.6897 0.044 Uiso 1 1 calc R . .
C111 C 1.4041(3) 0.4751(2) 0.66232(16) 0.0418(9) Uani 1 1 d . . .
H11C H 1.3749 0.5194 0.6453 0.063 Uiso 1 1 calc R . .
H11D H 1.4628 0.4507 0.6370 0.063 Uiso 1 1 calc R . .
H11E H 1.4180 0.4880 0.6965 0.063 Uiso 1 1 calc R . .
C112 C 0.2513(2) 0.47325(15) 1.02911(13) 0.0251(7) Uani 1 1 d . . .
H11F H 0.2311 0.4618 1.0680 0.038 Uiso 1 1 calc R . .
H11G H 0.1961 0.4864 1.0130 0.038 Uiso 1 1 calc R . .
H11H H 0.2822 0.5141 1.0258 0.038 Uiso 1 1 calc R . .
N11 N 0.47263(16) 0.83706(12) 0.94421(9) 0.0164(5) Uani 1 1 d . . .
N12 N 0.34434(17) 0.90601(12) 0.99080(10) 0.0173(5) Uani 1 1 d . . .
C113 C 0.4312(2) 0.90472(14) 0.96166(11) 0.0173(6) Uani 1 1 d . . .
H113 H 0.4590 0.9455 0.9545 0.021 Uiso 1 1 calc R . .
C114 C 0.3297(2) 0.83687(15) 0.99279(12) 0.0202(6) Uani 1 1 d . . .
H114 H 0.2739 0.8223 1.0112 0.024 Uiso 1 1 calc R . .
C115 C 0.4097(2) 0.79350(15) 0.96353(12) 0.0218(6) Uani 1 1 d . . .
H115 H 0.4207 0.7426 0.9574 0.026 Uiso 1 1 calc R . .
C116 C 0.56893(19) 0.81123(15) 0.90991(12) 0.0182(6) Uani 1 1 d . . .
H11I H 0.5648 0.7978 0.8729 0.022 Uiso 1 1 calc R . .
H11J H 0.6010 0.7670 0.9264 0.022 Uiso 1 1 calc R . .
C117 C 0.6278(2) 0.86781(15) 0.90410(12) 0.0194(6) Uani 1 1 d . . .
H11K H 0.6340 0.8805 0.9408 0.023 Uiso 1 1 calc R . .
H11L H 0.5959 0.9125 0.8880 0.023 Uiso 1 1 calc R . .
C118 C 0.7255(2) 0.83851(15) 0.86737(12) 0.0205(6) Uani 1 1 d . . .
H11M H 0.7186 0.8268 0.8306 0.025 Uiso 1 1 calc R . .
H11N H 0.7558 0.7928 0.8831 0.025 Uiso 1 1 calc R . .
C119 C 0.7895(2) 0.89183(15) 0.86099(12) 0.0211(6) Uani 1 1 d . . .
H11O H 0.8012 0.9001 0.8973 0.025 Uiso 1 1 calc R . .
H11P H 0.7570 0.9390 0.8484 0.025 Uiso 1 1 calc R . .
C120 C 0.8841(2) 0.86453(16) 0.82013(12) 0.0212(6) Uani 1 1 d . . .
H12A H 0.9165 0.8174 0.8328 0.025 Uiso 1 1 calc R . .
H12B H 0.8722 0.8560 0.7839 0.025 Uiso 1 1 calc R . .
C121 C 0.9491(2) 0.91745(16) 0.81311(13) 0.0232(6) Uani 1 1 d . . .
H12C H 0.9173 0.9643 0.7997 0.028 Uiso 1 1 calc R . .
H12D H 0.9601 0.9267 0.8494 0.028 Uiso 1 1 calc R . .
C122 C 1.0441(2) 0.88917(16) 0.77308(13) 0.0239(6) Uani 1 1 d . . .
H12E H 1.0331 0.8778 0.7373 0.029 Uiso 1 1 calc R . .
H12F H 1.0773 0.8435 0.7874 0.029 Uiso 1 1 calc R . .
C123 C 1.1072(2) 0.94387(16) 0.76423(13) 0.0236(6) Uani 1 1 d . . .
H12G H 1.0745 0.9891 0.7491 0.028 Uiso 1 1 calc R . .
H12H H 1.1168 0.9562 0.8002 0.028 Uiso 1 1 calc R . .
C124 C 1.2030(2) 0.91582(17) 0.72556(13) 0.0254(7) Uani 1 1 d . . .
H12I H 1.1937 0.9024 0.6898 0.031 Uiso 1 1 calc R . .
H12J H 1.2367 0.8714 0.7411 0.031 Uiso 1 1 calc R . .
C125 C 1.2637(2) 0.97217(18) 0.71626(14) 0.0299(7) Uani 1 1 d . . .
H12K H 1.2334 1.0140 0.6966 0.036 Uiso 1 1 calc R . .
H12L H 1.2655 0.9903 0.7525 0.036 Uiso 1 1 calc R . .
C126 C 1.3651(2) 0.9430(2) 0.68342(15) 0.0398(9) Uani 1 1 d . . .
H12M H 1.4018 0.9803 0.6838 0.048 Uiso 1 1 calc R . .
H12N H 1.3942 0.8994 0.7019 0.048 Uiso 1 1 calc R . .
C127 C 1.3726(3) 0.9234(2) 0.62477(15) 0.0427(9) Uani 1 1 d . . .
H12O H 1.3361 0.8868 0.6238 0.064 Uiso 1 1 calc R . .
H12P H 1.4390 0.9036 0.6067 0.064 Uiso 1 1 calc R . .
H12Q H 1.3477 0.9669 0.6054 0.064 Uiso 1 1 calc R . .
C128 C 0.2772(2) 0.97108(15) 1.01689(14) 0.0263(7) Uani 1 1 d . . .
H12R H 0.3081 1.0120 1.0123 0.039 Uiso 1 1 calc R . .
H12S H 0.2551 0.9624 1.0562 0.039 Uiso 1 1 calc R . .
H12T H 0.2232 0.9825 0.9997 0.039 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
I1 C3 2.099(3) . ?
F1 C1 1.332(3) . ?
F2 C2 1.333(3) . ?
F3 C4 1.353(3) . ?
F4 C5 1.342(3) . ?
N1 N2 1.268(3) . ?
N1 C6 1.426(4) . ?
N2 C7 1.405(4) . ?
O1 C10 1.361(4) . ?
O1 C13 1.439(3) . ?
C1 C2 1.376(4) . ?
C1 C6 1.403(4) . ?
C2 C3 1.401(4) . ?
C3 C4 1.374(4) . ?
C4 C5 1.377(4) . ?
C5 C6 1.398(4) . ?
C7 C12 1.392(4) . ?
C7 C8 1.407(4) . ?
C8 C9 1.377(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(4) . ?
C11 C12 1.384(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.513(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.527(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.528(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.523(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.529(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.523(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.525(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.526(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.527(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.530(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.522(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
I2 C27 2.095(3) . ?
F5 C25 1.337(3) . ?
F6 C26 1.347(3) . ?
F7 C28 1.351(3) . ?
F8 C29 1.340(3) . ?
N3 N4 1.258(3) . ?
N3 C30 1.423(4) . ?
N4 C31 1.418(4) . ?
O2 C34 1.360(3) . ?
O2 C37 1.438(4) . ?
C25 C26 1.379(4) . ?
C25 C30 1.406(4) . ?
C26 C27 1.378(4) . ?
C27 C28 1.379(4) . ?
C28 C29 1.380(4) . ?
C29 C30 1.388(4) . ?
C31 C32 1.390(4) . ?
C31 C36 1.392(4) . ?
C32 C33 1.376(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.395(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.393(4) . ?
C35 C36 1.384(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.506(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.524(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.520(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.521(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.526(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.523(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.518(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.519(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.517(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.524(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.515(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
I3 C51 2.090(3) . ?
F9 C49 1.338(3) . ?
F10 C50 1.352(3) . ?
F11 C52 1.334(3) . ?
F12 C53 1.342(3) . ?
N5 N6 1.259(3) . ?
N5 C54 1.419(4) . ?
N6 C55 1.414(4) . ?
O3 C58 1.360(4) . ?
O3 C61 1.438(3) . ?
C49 C50 1.373(4) . ?
C49 C54 1.398(4) . ?
C50 C51 1.389(4) . ?
C51 C52 1.396(4) . ?
C52 C53 1.374(4) . ?
C53 C54 1.399(4) . ?
C55 C60 1.390(4) . ?
C55 C56 1.405(4) . ?
C56 C57 1.376(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.405(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.389(4) . ?
C59 C60 1.389(4) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.507(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.525(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.525(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.525(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.531(4) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.520(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.523(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.520(4) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.532(4) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.516(4) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.523(5) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
I4 C75 2.101(3) . ?
F13 C73 1.331(3) . ?
F14 C74 1.347(3) . ?
F15 C76 1.337(3) . ?
F16 C77 1.345(3) . ?
N7 N8 1.251(3) . ?
N7 C78 1.420(4) . ?
N8 C79 1.424(4) . ?
O4 C82 1.358(3) . ?
O4 C85 1.434(3) . ?
C73 C74 1.378(4) . ?
C73 C78 1.405(4) . ?
C74 C75 1.377(4) . ?
C75 C76 1.390(4) . ?
C76 C77 1.371(4) . ?
C77 C78 1.397(4) . ?
C79 C80 1.385(4) . ?
C79 C84 1.390(4) . ?
C80 C81 1.373(4) . ?
C80 H80 0.9500 . ?
C81 C82 1.389(4) . ?
C81 H81 0.9500 . ?
C82 C83 1.396(4) . ?
C83 C84 1.391(4) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C86 1.514(4) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.532(4) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.527(4) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.521(4) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.531(4) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.523(4) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.527(4) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.520(4) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.524(4) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.527(4) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.523(4) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
N9 C97 1.326(4) . ?
N9 C98 1.380(3) . ?
N9 C112 1.458(4) . ?
N10 C97 1.334(3) . ?
N10 C99 1.379(3) . ?
N10 C100 1.467(4) . ?
C97 H97 0.9500 . ?
C98 C99 1.345(4) . ?
C98 H98 0.9500 . ?
C99 H99 0.9500 . ?
C100 C101 1.518(4) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 C102 1.532(4) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C102 C103 1.523(4) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C103 C104 1.525(4) . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C104 C105 1.521(4) . ?
C104 H10I 0.9900 . ?
C104 H10J 0.9900 . ?
C105 C106 1.522(4) . ?
C105 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
C106 C107 1.529(4) . ?
C106 H10M 0.9900 . ?
C106 H10N 0.9900 . ?
C107 C108 1.518(4) . ?
C107 H10O 0.9900 . ?
C107 H10P 0.9900 . ?
C108 C109 1.518(4) . ?
C108 H10Q 0.9900 . ?
C108 H10R 0.9900 . ?
C109 C110 1.519(5) . ?
C109 H10S 0.9900 . ?
C109 H10T 0.9900 . ?
C110 C111 1.522(4) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C112 H11H 0.9800 . ?
N11 C113 1.327(3) . ?
N11 C115 1.383(3) . ?
N11 C116 1.476(4) . ?
N12 C113 1.327(4) . ?
N12 C114 1.371(3) . ?
N12 C128 1.460(4) . ?
C113 H113 0.9500 . ?
C114 C115 1.349(4) . ?
C114 H114 0.9500 . ?
C115 H115 0.9500 . ?
C116 C117 1.519(4) . ?
C116 H11I 0.9900 . ?
C116 H11J 0.9900 . ?
C117 C118 1.523(4) . ?
C117 H11K 0.9900 . ?
C117 H11L 0.9900 . ?
C118 C119 1.524(4) . ?
C118 H11M 0.9900 . ?
C118 H11N 0.9900 . ?
C119 C120 1.529(4) . ?
C119 H11O 0.9900 . ?
C119 H11P 0.9900 . ?
C120 C121 1.528(4) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 C122 1.527(4) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C122 C123 1.532(4) . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
C123 C124 1.519(4) . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C124 C125 1.531(4) . ?
C124 H12I 0.9900 . ?
C124 H12J 0.9900 . ?
C125 C126 1.531(5) . ?
C125 H12K 0.9900 . ?
C125 H12L 0.9900 . ?
C126 C127 1.502(5) . ?
C126 H12M 0.9900 . ?
C126 H12N 0.9900 . ?
C127 H12O 0.9800 . ?
C127 H12P 0.9800 . ?
C127 H12Q 0.9800 . ?
C128 H12R 0.9800 . ?
C128 H12S 0.9800 . ?
C128 H12T 0.9800 . ?

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
N2 N1 C6 113.4(2) . . ?
N1 N2 C7 114.5(2) . . ?
C10 O1 C13 118.5(2) . . ?
F1 C1 C2 118.0(2) . . ?
F1 C1 C6 121.0(3) . . ?
C2 C1 C6 121.0(2) . . ?
F2 C2 C1 118.1(2) . . ?
F2 C2 C3 120.0(3) . . ?
C1 C2 C3 121.8(3) . . ?
C4 C3 C2 116.8(3) . . ?
C4 C3 I1 123.08(19) . . ?
C2 C3 I1 120.0(2) . . ?
F3 C4 C3 119.9(3) . . ?
F3 C4 C5 118.1(2) . . ?
C3 C4 C5 122.0(2) . . ?
F4 C5 C4 118.8(2) . . ?
F4 C5 C6 119.6(3) . . ?
C4 C5 C6 121.7(3) . . ?
C5 C6 C1 116.5(3) . . ?
C5 C6 N1 116.1(2) . . ?
C1 C6 N1 127.4(2) . . ?
C12 C7 N2 116.0(3) . . ?
C12 C7 C8 119.1(3) . . ?
N2 C7 C8 124.9(2) . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 120.9(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
O1 C10 C11 124.7(2) . . ?
O1 C10 C9 115.1(3) . . ?
C11 C10 C9 120.3(3) . . ?
C12 C11 C10 118.6(3) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C11 C12 C7 121.7(3) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
O1 C13 C14 107.4(2) . . ?
O1 C13 H13A 110.2 . . ?
C14 C13 H13A 110.2 . . ?
O1 C13 H13B 110.2 . . ?
C14 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
C13 C14 C15 111.9(2) . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C14 C15 C16 112.6(2) . . ?
C14 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C15 113.5(2) . . ?
C17 C16 H16A 108.9 . . ?
C15 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 C18 113.0(2) . . ?
C16 C17 H17A 109.0 . . ?
C18 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C19 C18 C17 113.8(2) . . ?
C19 C18 H18A 108.8 . . ?
C17 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C18 C19 C20 113.5(3) . . ?
C18 C19 H19A 108.9 . . ?
C20 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
C20 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 C21 113.5(3) . . ?
C19 C20 H20A 108.9 . . ?
C21 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
C21 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C20 C21 C22 112.7(3) . . ?
C20 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
C20 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 C23 113.7(3) . . ?
C21 C22 H22A 108.8 . . ?
C23 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
C23 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C24 C23 C22 113.2(3) . . ?
C24 C23 H23A 108.9 . . ?
C22 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
C22 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 N3 C30 112.8(2) . . ?
N3 N4 C31 114.2(3) . . ?
C34 O2 C37 119.2(2) . . ?
F5 C25 C26 119.1(3) . . ?
F5 C25 C30 119.7(2) . . ?
C26 C25 C30 121.2(3) . . ?
F6 C26 C27 120.1(3) . . ?
F6 C26 C25 117.8(3) . . ?
C27 C26 C25 122.1(3) . . ?
C26 C27 C28 116.6(3) . . ?
C26 C27 I2 122.8(2) . . ?
C28 C27 I2 120.7(2) . . ?
F7 C28 C27 120.1(3) . . ?
F7 C28 C29 117.5(3) . . ?
C27 C28 C29 122.4(3) . . ?
F8 C29 C28 116.9(3) . . ?
F8 C29 C30 121.8(3) . . ?
C28 C29 C30 121.3(3) . . ?
C29 C30 C25 116.3(3) . . ?
C29 C30 N3 128.4(3) . . ?
C25 C30 N3 115.3(3) . . ?
C32 C31 C36 120.2(3) . . ?
C32 C31 N4 114.3(3) . . ?
C36 C31 N4 125.5(3) . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 119.5(3) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
O2 C34 C35 124.6(3) . . ?
O2 C34 C33 114.9(3) . . ?
C35 C34 C33 120.5(3) . . ?
C36 C35 C34 119.7(3) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C31 119.8(3) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
O2 C37 C38 105.8(2) . . ?
O2 C37 H37A 110.6 . . ?
C38 C37 H37A 110.6 . . ?
O2 C37 H37B 110.6 . . ?
C38 C37 H37B 110.6 . . ?
H37A C37 H37B 108.7 . . ?
C37 C38 C39 113.1(3) . . ?
C37 C38 H38A 109.0 . . ?
C39 C38 H38A 109.0 . . ?
C37 C38 H38B 109.0 . . ?
C39 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
C40 C39 C38 111.8(3) . . ?
C40 C39 H39A 109.3 . . ?
C38 C39 H39A 109.3 . . ?
C40 C39 H39B 109.3 . . ?
C38 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 C41 114.0(3) . . ?
C39 C40 H40A 108.8 . . ?
C41 C40 H40A 108.8 . . ?
C39 C40 H40B 108.8 . . ?
C41 C40 H40B 108.8 . . ?
H40A C40 H40B 107.7 . . ?
C40 C41 C42 113.3(3) . . ?
C40 C41 H41A 108.9 . . ?
C42 C41 H41A 108.9 . . ?
C40 C41 H41B 108.9 . . ?
C42 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
C43 C42 C41 112.9(3) . . ?
C43 C42 H42A 109.0 . . ?
C41 C42 H42A 109.0 . . ?
C43 C42 H42B 109.0 . . ?
C41 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
C44 C43 C42 114.0(3) . . ?
C44 C43 H43A 108.8 . . ?
C42 C43 H43A 108.8 . . ?
C44 C43 H43B 108.8 . . ?
C42 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C43 C44 C45 112.8(3) . . ?
C43 C44 H44A 109.0 . . ?
C45 C44 H44A 109.0 . . ?
C43 C44 H44B 109.0 . . ?
C45 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
C46 C45 C44 115.1(3) . . ?
C46 C45 H45A 108.5 . . ?
C44 C45 H45A 108.5 . . ?
C46 C45 H45B 108.5 . . ?
C44 C45 H45B 108.5 . . ?
H45A C45 H45B 107.5 . . ?
C45 C46 C47 112.4(3) . . ?
C45 C46 H46A 109.1 . . ?
C47 C46 H46A 109.1 . . ?
C45 C46 H46B 109.1 . . ?
C47 C46 H46B 109.1 . . ?
H46A C46 H46B 107.9 . . ?
C48 C47 C46 114.1(3) . . ?
C48 C47 H47A 108.7 . . ?
C46 C47 H47A 108.7 . . ?
C48 C47 H47B 108.7 . . ?
C46 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N6 N5 C54 113.6(2) . . ?
N5 N6 C55 114.7(2) . . ?
C58 O3 C61 118.5(2) . . ?
F9 C49 C50 119.0(2) . . ?
F9 C49 C54 119.1(3) . . ?
C50 C49 C54 122.0(3) . . ?
F10 C50 C49 118.5(3) . . ?
F10 C50 C51 120.0(2) . . ?
C49 C50 C51 121.6(2) . . ?
C50 C51 C52 116.9(3) . . ?
C50 C51 I3 122.92(19) . . ?
C52 C51 I3 120.0(2) . . ?
F11 C52 C53 119.4(2) . . ?
F11 C52 C51 119.0(3) . . ?
C53 C52 C51 121.5(3) . . ?
F12 C53 C52 116.8(3) . . ?
F12 C53 C54 121.4(2) . . ?
C52 C53 C54 121.7(2) . . ?
C49 C54 C53 116.2(3) . . ?
C49 C54 N5 116.6(2) . . ?
C53 C54 N5 127.1(2) . . ?
C60 C55 C56 119.9(3) . . ?
C60 C55 N6 115.7(3) . . ?
C56 C55 N6 124.4(2) . . ?
C57 C56 C55 119.4(2) . . ?
C57 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
C56 C57 C58 120.4(3) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
O3 C58 C59 124.6(2) . . ?
O3 C58 C57 115.0(3) . . ?
C59 C58 C57 120.4(3) . . ?
C58 C59 C60 119.0(2) . . ?
C58 C59 H59 120.5 . . ?
C60 C59 H59 120.5 . . ?
C59 C60 C55 120.9(3) . . ?
C59 C60 H60 119.6 . . ?
C55 C60 H60 119.6 . . ?
O3 C61 C62 107.1(2) . . ?
O3 C61 H61A 110.3 . . ?
C62 C61 H61A 110.3 . . ?
O3 C61 H61B 110.3 . . ?
C62 C61 H61B 110.3 . . ?
H61A C61 H61B 108.5 . . ?
C61 C62 C63 112.7(2) . . ?
C61 C62 H62A 109.1 . . ?
C63 C62 H62A 109.1 . . ?
C61 C62 H62B 109.1 . . ?
C63 C62 H62B 109.1 . . ?
H62A C62 H62B 107.8 . . ?
C64 C63 C62 113.3(2) . . ?
C64 C63 H63A 108.9 . . ?
C62 C63 H63A 108.9 . . ?
C64 C63 H63B 108.9 . . ?
C62 C63 H63B 108.9 . . ?
H63A C63 H63B 107.7 . . ?
C63 C64 C65 113.3(2) . . ?
C63 C64 H64A 108.9 . . ?
C65 C64 H64A 108.9 . . ?
C63 C64 H64B 108.9 . . ?
C65 C64 H64B 108.9 . . ?
H64A C64 H64B 107.7 . . ?
C64 C65 C66 113.1(2) . . ?
C64 C65 H65A 109.0 . . ?
C66 C65 H65A 109.0 . . ?
C64 C65 H65B 109.0 . . ?
C66 C65 H65B 109.0 . . ?
H65A C65 H65B 107.8 . . ?
C67 C66 C65 113.1(2) . . ?
C67 C66 H66A 109.0 . . ?
C65 C66 H66A 109.0 . . ?
C67 C66 H66B 109.0 . . ?
C65 C66 H66B 109.0 . . ?
H66A C66 H66B 107.8 . . ?
C66 C67 C68 114.0(2) . . ?
C66 C67 H67A 108.7 . . ?
C68 C67 H67A 108.7 . . ?
C66 C67 H67B 108.7 . . ?
C68 C67 H67B 108.7 . . ?
H67A C67 H67B 107.6 . . ?
C69 C68 C67 112.7(2) . . ?
C69 C68 H68A 109.1 . . ?
C67 C68 H68A 109.1 . . ?
C69 C68 H68B 109.1 . . ?
C67 C68 H68B 109.1 . . ?
H68A C68 H68B 107.8 . . ?
C68 C69 C70 114.3(3) . . ?
C68 C69 H69A 108.7 . . ?
C70 C69 H69A 108.7 . . ?
C68 C69 H69B 108.7 . . ?
C70 C69 H69B 108.7 . . ?
H69A C69 H69B 107.6 . . ?
C71 C70 C69 113.2(3) . . ?
C71 C70 H70A 108.9 . . ?
C69 C70 H70A 108.9 . . ?
C71 C70 H70B 108.9 . . ?
C69 C70 H70B 108.9 . . ?
H70A C70 H70B 107.8 . . ?
C70 C71 C72 113.4(3) . . ?
C70 C71 H71A 108.9 . . ?
C72 C71 H71A 108.9 . . ?
C70 C71 H71B 108.9 . . ?
C72 C71 H71B 108.9 . . ?
H71A C71 H71B 107.7 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N8 N7 C78 113.1(2) . . ?
N7 N8 C79 115.1(3) . . ?
C82 O4 C85 119.8(2) . . ?
F13 C73 C74 117.4(3) . . ?
F13 C73 C78 121.7(3) . . ?
C74 C73 C78 120.9(3) . . ?
F14 C74 C75 119.6(2) . . ?
F14 C74 C73 117.8(3) . . ?
C75 C74 C73 122.6(3) . . ?
C74 C75 C76 117.0(3) . . ?
C74 C75 I4 121.4(2) . . ?
C76 C75 I4 121.6(2) . . ?
F15 C76 C77 118.8(3) . . ?
F15 C76 C75 120.1(3) . . ?
C77 C76 C75 121.1(3) . . ?
F16 C77 C76 118.3(3) . . ?
F16 C77 C78 119.1(3) . . ?
C76 C77 C78 122.6(3) . . ?
C77 C78 C73 115.9(3) . . ?
C77 C78 N7 115.8(3) . . ?
C73 C78 N7 128.3(3) . . ?
C80 C79 C84 120.2(3) . . ?
C80 C79 N8 114.5(3) . . ?
C84 C79 N8 125.3(3) . . ?
C81 C80 C79 120.2(3) . . ?
C81 C80 H80 119.9 . . ?
C79 C80 H80 119.9 . . ?
C80 C81 C82 120.0(3) . . ?
C80 C81 H81 120.0 . . ?
C82 C81 H81 120.0 . . ?
O4 C82 C81 115.2(3) . . ?
O4 C82 C83 124.3(3) . . ?
C81 C82 C83 120.5(3) . . ?
C84 C83 C82 119.0(3) . . ?
C84 C83 H83 120.5 . . ?
C82 C83 H83 120.5 . . ?
C79 C84 C83 120.1(3) . . ?
C79 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
O4 C85 C86 105.6(2) . . ?
O4 C85 H85A 110.6 . . ?
C86 C85 H85A 110.6 . . ?
O4 C85 H85B 110.6 . . ?
C86 C85 H85B 110.6 . . ?
H85A C85 H85B 108.7 . . ?
C85 C86 C87 113.7(2) . . ?
C85 C86 H86A 108.8 . . ?
C87 C86 H86A 108.8 . . ?
C85 C86 H86B 108.8 . . ?
C87 C86 H86B 108.8 . . ?
H86A C86 H86B 107.7 . . ?
C88 C87 C86 111.9(2) . . ?
C88 C87 H87A 109.2 . . ?
C86 C87 H87A 109.2 . . ?
C88 C87 H87B 109.2 . . ?
C86 C87 H87B 109.2 . . ?
H87A C87 H87B 107.9 . . ?
C89 C88 C87 113.6(2) . . ?
C89 C88 H88A 108.8 . . ?
C87 C88 H88A 108.8 . . ?
C89 C88 H88B 108.8 . . ?
C87 C88 H88B 108.8 . . ?
H88A C88 H88B 107.7 . . ?
C88 C89 C90 113.6(2) . . ?
C88 C89 H89A 108.8 . . ?
C90 C89 H89A 108.8 . . ?
C88 C89 H89B 108.8 . . ?
C90 C89 H89B 108.8 . . ?
H89A C89 H89B 107.7 . . ?
C91 C90 C89 112.8(2) . . ?
C91 C90 H90A 109.0 . . ?
C89 C90 H90A 109.0 . . ?
C91 C90 H90B 109.0 . . ?
C89 C90 H90B 109.0 . . ?
H90A C90 H90B 107.8 . . ?
C90 C91 C92 114.5(3) . . ?
C90 C91 H91A 108.6 . . ?
C92 C91 H91A 108.6 . . ?
C90 C91 H91B 108.6 . . ?
C92 C91 H91B 108.6 . . ?
H91A C91 H91B 107.6 . . ?
C93 C92 C91 112.5(3) . . ?
C93 C92 H92A 109.1 . . ?
C91 C92 H92A 109.1 . . ?
C93 C92 H92B 109.1 . . ?
C91 C92 H92B 109.1 . . ?
H92A C92 H92B 107.8 . . ?
C92 C93 C94 114.8(3) . . ?
C92 C93 H93A 108.6 . . ?
C94 C93 H93A 108.6 . . ?
C92 C93 H93B 108.6 . . ?
C94 C93 H93B 108.6 . . ?
H93A C93 H93B 107.5 . . ?
C93 C94 C95 112.3(3) . . ?
C93 C94 H94A 109.1 . . ?
C95 C94 H94A 109.1 . . ?
C93 C94 H94B 109.1 . . ?
C95 C94 H94B 109.1 . . ?
H94A C94 H94B 107.9 . . ?
C96 C95 C94 114.2(3) . . ?
C96 C95 H95A 108.7 . . ?
C94 C95 H95A 108.7 . . ?
C96 C95 H95B 108.7 . . ?
C94 C95 H95B 108.7 . . ?
H95A C95 H95B 107.6 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C97 N9 C98 108.7(2) . . ?
C97 N9 C112 125.4(2) . . ?
C98 N9 C112 125.9(2) . . ?
C97 N10 C99 108.2(2) . . ?
C97 N10 C100 127.9(2) . . ?
C99 N10 C100 123.9(2) . . ?
N9 C97 N10 108.7(2) . . ?
N9 C97 H97 125.7 . . ?
N10 C97 H97 125.7 . . ?
C99 C98 N9 107.0(2) . . ?
C99 C98 H98 126.5 . . ?
N9 C98 H98 126.5 . . ?
C98 C99 N10 107.4(2) . . ?
C98 C99 H99 126.3 . . ?
N10 C99 H99 126.3 . . ?
N10 C100 C101 113.0(2) . . ?
N10 C100 H10A 109.0 . . ?
C101 C100 H10A 109.0 . . ?
N10 C100 H10B 109.0 . . ?
C101 C100 H10B 109.0 . . ?
H10A C100 H10B 107.8 . . ?
C100 C101 C102 110.0(2) . . ?
C100 C101 H10C 109.7 . . ?
C102 C101 H10C 109.7 . . ?
C100 C101 H10D 109.7 . . ?
C102 C101 H10D 109.7 . . ?
H10C C101 H10D 108.2 . . ?
C103 C102 C101 112.6(2) . . ?
C103 C102 H10E 109.1 . . ?
C101 C102 H10E 109.1 . . ?
C103 C102 H10F 109.1 . . ?
C101 C102 H10F 109.1 . . ?
H10E C102 H10F 107.8 . . ?
C102 C103 C104 112.7(2) . . ?
C102 C103 H10G 109.0 . . ?
C104 C103 H10G 109.0 . . ?
C102 C103 H10H 109.0 . . ?
C104 C103 H10H 109.0 . . ?
H10G C103 H10H 107.8 . . ?
C105 C104 C103 113.9(2) . . ?
C105 C104 H10I 108.8 . . ?
C103 C104 H10I 108.8 . . ?
C105 C104 H10J 108.8 . . ?
C103 C104 H10J 108.8 . . ?
H10I C104 H10J 107.7 . . ?
C104 C105 C106 113.1(2) . . ?
C104 C105 H10K 109.0 . . ?
C106 C105 H10K 109.0 . . ?
C104 C105 H10L 109.0 . . ?
C106 C105 H10L 109.0 . . ?
H10K C105 H10L 107.8 . . ?
C105 C106 C107 114.0(3) . . ?
C105 C106 H10M 108.8 . . ?
C107 C106 H10M 108.8 . . ?
C105 C106 H10N 108.8 . . ?
C107 C106 H10N 108.8 . . ?
H10M C106 H10N 107.7 . . ?
C108 C107 C106 113.1(3) . . ?
C108 C107 H10O 109.0 . . ?
C106 C107 H10O 109.0 . . ?
C108 C107 H10P 109.0 . . ?
C106 C107 H10P 109.0 . . ?
H10O C107 H10P 107.8 . . ?
C107 C108 C109 114.2(3) . . ?
C107 C108 H10Q 108.7 . . ?
C109 C108 H10Q 108.7 . . ?
C107 C108 H10R 108.7 . . ?
C109 C108 H10R 108.7 . . ?
H10Q C108 H10R 107.6 . . ?
C108 C109 C110 112.9(3) . . ?
C108 C109 H10S 109.0 . . ?
C110 C109 H10S 109.0 . . ?
C108 C109 H10T 109.0 . . ?
C110 C109 H10T 109.0 . . ?
H10S C109 H10T 107.8 . . ?
C109 C110 C111 113.6(3) . . ?
C109 C110 H11A 108.8 . . ?
C111 C110 H11A 108.8 . . ?
C109 C110 H11B 108.8 . . ?
C111 C110 H11B 108.8 . . ?
H11A C110 H11B 107.7 . . ?
C110 C111 H11C 109.5 . . ?
C110 C111 H11D 109.5 . . ?
H11C C111 H11D 109.5 . . ?
C110 C111 H11E 109.5 . . ?
H11C C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
N9 C112 H11F 109.5 . . ?
N9 C112 H11G 109.5 . . ?
H11F C112 H11G 109.5 . . ?
N9 C112 H11H 109.5 . . ?
H11F C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
C113 N11 C115 108.3(2) . . ?
C113 N11 C116 126.9(2) . . ?
C115 N11 C116 124.8(2) . . ?
C113 N12 C114 108.9(2) . . ?
C113 N12 C128 124.6(2) . . ?
C114 N12 C128 126.5(2) . . ?
N11 C113 N12 108.7(2) . . ?
N11 C113 H113 125.6 . . ?
N12 C113 H113 125.6 . . ?
C115 C114 N12 107.0(2) . . ?
C115 C114 H114 126.5 . . ?
N12 C114 H114 126.5 . . ?
C114 C115 N11 107.1(2) . . ?
C114 C115 H115 126.4 . . ?
N11 C115 H115 126.4 . . ?
N11 C116 C117 112.8(2) . . ?
N11 C116 H11I 109.0 . . ?
C117 C116 H11I 109.0 . . ?
N11 C116 H11J 109.0 . . ?
C117 C116 H11J 109.0 . . ?
H11I C116 H11J 107.8 . . ?
C116 C117 C118 110.3(2) . . ?
C116 C117 H11K 109.6 . . ?
C118 C117 H11K 109.6 . . ?
C116 C117 H11L 109.6 . . ?
C118 C117 H11L 109.6 . . ?
H11K C117 H11L 108.1 . . ?
C117 C118 C119 113.1(2) . . ?
C117 C118 H11M 109.0 . . ?
C119 C118 H11M 109.0 . . ?
C117 C118 H11N 109.0 . . ?
C119 C118 H11N 109.0 . . ?
H11M C118 H11N 107.8 . . ?
C118 C119 C120 112.5(2) . . ?
C118 C119 H11O 109.1 . . ?
C120 C119 H11O 109.1 . . ?
C118 C119 H11P 109.1 . . ?
C120 C119 H11P 109.1 . . ?
H11O C119 H11P 107.8 . . ?
C121 C120 C119 113.2(2) . . ?
C121 C120 H12A 108.9 . . ?
C119 C120 H12A 108.9 . . ?
C121 C120 H12B 108.9 . . ?
C119 C120 H12B 108.9 . . ?
H12A C120 H12B 107.7 . . ?
C122 C121 C120 112.9(2) . . ?
C122 C121 H12C 109.0 . . ?
C120 C121 H12C 109.0 . . ?
C122 C121 H12D 109.0 . . ?
C120 C121 H12D 109.0 . . ?
H12C C121 H12D 107.8 . . ?
C121 C122 C123 112.7(2) . . ?
C121 C122 H12E 109.1 . . ?
C123 C122 H12E 109.1 . . ?
C121 C122 H12F 109.1 . . ?
C123 C122 H12F 109.1 . . ?
H12E C122 H12F 107.8 . . ?
C124 C123 C122 113.3(3) . . ?
C124 C123 H12G 108.9 . . ?
C122 C123 H12G 108.9 . . ?
C124 C123 H12H 108.9 . . ?
C122 C123 H12H 108.9 . . ?
H12G C123 H12H 107.7 . . ?
C123 C124 C125 112.3(3) . . ?
C123 C124 H12I 109.1 . . ?
C125 C124 H12I 109.1 . . ?
C123 C124 H12J 109.1 . . ?
C125 C124 H12J 109.1 . . ?
H12I C124 H12J 107.9 . . ?
C126 C125 C124 114.0(3) . . ?
C126 C125 H12K 108.7 . . ?
C124 C125 H12K 108.7 . . ?
C126 C125 H12L 108.7 . . ?
C124 C125 H12L 108.7 . . ?
H12K C125 H12L 107.6 . . ?
C127 C126 C125 114.0(3) . . ?
C127 C126 H12M 108.8 . . ?
C125 C126 H12M 108.8 . . ?
C127 C126 H12N 108.8 . . ?
C125 C126 H12N 108.8 . . ?
H12M C126 H12N 107.7 . . ?
C126 C127 H12O 109.5 . . ?
C126 C127 H12P 109.5 . . ?
H12O C127 H12P 109.5 . . ?
C126 C127 H12Q 109.5 . . ?
H12O C127 H12Q 109.5 . . ?
H12P C127 H12Q 109.5 . . ?
N12 C128 H12R 109.5 . . ?
N12 C128 H12S 109.5 . . ?
H12R C128 H12S 109.5 . . ?
N12 C128 H12T 109.5 . . ?
H12R C128 H12T 109.5 . . ?
H12S C128 H12T 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 N2 C7 178.2(2) . . . . ?
F1 C1 C2 F2 3.6(4) . . . . ?
C6 C1 C2 F2 -178.3(3) . . . . ?
F1 C1 C2 C3 -176.7(3) . . . . ?
C6 C1 C2 C3 1.4(4) . . . . ?
F2 C2 C3 C4 -179.0(2) . . . . ?
C1 C2 C3 C4 1.3(4) . . . . ?
F2 C2 C3 I1 4.8(4) . . . . ?
C1 C2 C3 I1 -174.9(2) . . . . ?
C2 C3 C4 F3 178.9(2) . . . . ?
I1 C3 C4 F3 -5.1(4) . . . . ?
C2 C3 C4 C5 -1.8(4) . . . . ?
I1 C3 C4 C5 174.2(2) . . . . ?
F3 C4 C5 F4 -0.6(4) . . . . ?
C3 C4 C5 F4 -179.9(3) . . . . ?
F3 C4 C5 C6 179.0(2) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
F4 C5 C6 C1 -177.5(2) . . . . ?
C4 C5 C6 C1 2.9(4) . . . . ?
F4 C5 C6 N1 0.1(4) . . . . ?
C4 C5 C6 N1 -179.5(2) . . . . ?
F1 C1 C6 C5 174.6(2) . . . . ?
C2 C1 C6 C5 -3.5(4) . . . . ?
F1 C1 C6 N1 -2.7(4) . . . . ?
C2 C1 C6 N1 179.3(3) . . . . ?
N2 N1 C6 C5 158.3(3) . . . . ?
N2 N1 C6 C1 -24.4(4) . . . . ?
N1 N2 C7 C12 178.4(3) . . . . ?
N1 N2 C7 C8 -2.6(4) . . . . ?
C12 C7 C8 C9 -0.1(4) . . . . ?
N2 C7 C8 C9 -179.1(3) . . . . ?
C7 C8 C9 C10 -0.3(5) . . . . ?
C13 O1 C10 C11 0.3(4) . . . . ?
C13 O1 C10 C9 -178.8(3) . . . . ?
C8 C9 C10 O1 -179.9(3) . . . . ?
C8 C9 C10 C11 1.0(5) . . . . ?
O1 C10 C11 C12 179.7(3) . . . . ?
C9 C10 C11 C12 -1.3(4) . . . . ?
C10 C11 C12 C7 0.9(4) . . . . ?
N2 C7 C12 C11 178.9(3) . . . . ?
C8 C7 C12 C11 -0.2(4) . . . . ?
C10 O1 C13 C14 -179.6(2) . . . . ?
O1 C13 C14 C15 -173.4(2) . . . . ?
C13 C14 C15 C16 179.5(3) . . . . ?
C14 C15 C16 C17 179.0(3) . . . . ?
C15 C16 C17 C18 -177.5(3) . . . . ?
C16 C17 C18 C19 179.4(3) . . . . ?
C17 C18 C19 C20 -178.0(3) . . . . ?
C18 C19 C20 C21 -180.0(3) . . . . ?
C19 C20 C21 C22 -177.6(3) . . . . ?
C20 C21 C22 C23 -179.8(3) . . . . ?
C21 C22 C23 C24 -176.5(3) . . . . ?
C30 N3 N4 C31 179.3(2) . . . . ?
F5 C25 C26 F6 0.3(4) . . . . ?
C30 C25 C26 F6 179.2(2) . . . . ?
F5 C25 C26 C27 -179.3(3) . . . . ?
C30 C25 C26 C27 -0.5(4) . . . . ?
F6 C26 C27 C28 -178.2(3) . . . . ?
C25 C26 C27 C28 1.4(4) . . . . ?
F6 C26 C27 I2 1.6(4) . . . . ?
C25 C26 C27 I2 -178.8(2) . . . . ?
C26 C27 C28 F7 178.6(3) . . . . ?
I2 C27 C28 F7 -1.2(4) . . . . ?
C26 C27 C28 C29 -1.6(4) . . . . ?
I2 C27 C28 C29 178.6(2) . . . . ?
F7 C28 C29 F8 2.0(4) . . . . ?
C27 C28 C29 F8 -177.8(3) . . . . ?
F7 C28 C29 C30 -179.5(3) . . . . ?
C27 C28 C29 C30 0.7(5) . . . . ?
F8 C29 C30 C25 178.7(3) . . . . ?
C28 C29 C30 C25 0.3(4) . . . . ?
F8 C29 C30 N3 -0.5(5) . . . . ?
C28 C29 C30 N3 -178.9(3) . . . . ?
F5 C25 C30 C29 178.4(2) . . . . ?
C26 C25 C30 C29 -0.4(4) . . . . ?
F5 C25 C30 N3 -2.3(4) . . . . ?
C26 C25 C30 N3 178.9(3) . . . . ?
N4 N3 C30 C29 -9.8(4) . . . . ?
N4 N3 C30 C25 171.0(2) . . . . ?
N3 N4 C31 C32 -177.2(3) . . . . ?
N3 N4 C31 C36 3.9(4) . . . . ?
C36 C31 C32 C33 -1.5(4) . . . . ?
N4 C31 C32 C33 179.5(3) . . . . ?
C31 C32 C33 C34 0.9(4) . . . . ?
C37 O2 C34 C35 8.5(4) . . . . ?
C37 O2 C34 C33 -168.9(3) . . . . ?
C32 C33 C34 O2 178.0(3) . . . . ?
C32 C33 C34 C35 0.5(4) . . . . ?
O2 C34 C35 C36 -178.6(3) . . . . ?
C33 C34 C35 C36 -1.3(4) . . . . ?
C34 C35 C36 C31 0.7(4) . . . . ?
C32 C31 C36 C35 0.7(4) . . . . ?
N4 C31 C36 C35 179.5(3) . . . . ?
C34 O2 C37 C38 171.7(3) . . . . ?
O2 C37 C38 C39 177.5(2) . . . . ?
C37 C38 C39 C40 -178.5(3) . . . . ?
C38 C39 C40 C41 180.0(3) . . . . ?
C39 C40 C41 C42 -179.5(3) . . . . ?
C40 C41 C42 C43 -179.6(3) . . . . ?
C41 C42 C43 C44 -179.1(3) . . . . ?
C42 C43 C44 C45 179.0(3) . . . . ?
C43 C44 C45 C46 -179.2(3) . . . . ?
C44 C45 C46 C47 176.4(3) . . . . ?
C45 C46 C47 C48 -179.6(3) . . . . ?
C54 N5 N6 C55 -178.7(2) . . . . ?
F9 C49 C50 F10 0.2(4) . . . . ?
C54 C49 C50 F10 -179.5(3) . . . . ?
F9 C49 C50 C51 -179.8(3) . . . . ?
C54 C49 C50 C51 0.5(4) . . . . ?
F10 C50 C51 C52 -178.6(2) . . . . ?
C49 C50 C51 C52 1.4(4) . . . . ?
F10 C50 C51 I3 4.8(4) . . . . ?
C49 C50 C51 I3 -175.1(2) . . . . ?
C50 C51 C52 F11 -179.8(2) . . . . ?
I3 C51 C52 F11 -3.2(4) . . . . ?
C50 C51 C52 C53 -1.1(4) . . . . ?
I3 C51 C52 C53 175.5(2) . . . . ?
F11 C52 C53 F12 -4.6(4) . . . . ?
C51 C52 C53 F12 176.7(3) . . . . ?
F11 C52 C53 C54 177.7(3) . . . . ?
C51 C52 C53 C54 -1.0(4) . . . . ?
F9 C49 C54 C53 177.8(2) . . . . ?
C50 C49 C54 C53 -2.5(4) . . . . ?
F9 C49 C54 N5 0.8(4) . . . . ?
C50 C49 C54 N5 -179.5(3) . . . . ?
F12 C53 C54 C49 -174.9(3) . . . . ?
C52 C53 C54 C49 2.7(4) . . . . ?
F12 C53 C54 N5 1.8(4) . . . . ?
C52 C53 C54 N5 179.4(3) . . . . ?
N6 N5 C54 C49 -157.6(3) . . . . ?
N6 N5 C54 C53 25.7(4) . . . . ?
N5 N6 C55 C60 -176.7(3) . . . . ?
N5 N6 C55 C56 4.7(4) . . . . ?
C60 C55 C56 C57 0.6(4) . . . . ?
N6 C55 C56 C57 179.2(3) . . . . ?
C55 C56 C57 C58 0.4(4) . . . . ?
C61 O3 C58 C59 0.8(4) . . . . ?
C61 O3 C58 C57 -179.9(2) . . . . ?
C56 C57 C58 O3 179.3(3) . . . . ?
C56 C57 C58 C59 -1.3(4) . . . . ?
O3 C58 C59 C60 -179.4(3) . . . . ?
C57 C58 C59 C60 1.3(4) . . . . ?
C58 C59 C60 C55 -0.3(4) . . . . ?
C56 C55 C60 C59 -0.7(4) . . . . ?
N6 C55 C60 C59 -179.4(3) . . . . ?
C58 O3 C61 C62 178.7(2) . . . . ?
O3 C61 C62 C63 171.1(2) . . . . ?
C61 C62 C63 C64 176.5(3) . . . . ?
C62 C63 C64 C65 178.1(3) . . . . ?
C63 C64 C65 C66 177.3(3) . . . . ?
C64 C65 C66 C67 -179.7(3) . . . . ?
C65 C66 C67 C68 177.0(3) . . . . ?
C66 C67 C68 C69 177.3(3) . . . . ?
C67 C68 C69 C70 177.1(3) . . . . ?
C68 C69 C70 C71 -179.3(3) . . . . ?
C69 C70 C71 C72 179.1(3) . . . . ?
C78 N7 N8 C79 179.8(2) . . . . ?
F13 C73 C74 F14 -1.9(4) . . . . ?
C78 C73 C74 F14 178.8(2) . . . . ?
F13 C73 C74 C75 178.0(3) . . . . ?
C78 C73 C74 C75 -1.3(4) . . . . ?
F14 C74 C75 C76 -178.9(2) . . . . ?
C73 C74 C75 C76 1.2(4) . . . . ?
F14 C74 C75 I4 2.1(4) . . . . ?
C73 C74 C75 I4 -177.8(2) . . . . ?
C74 C75 C76 F15 178.8(3) . . . . ?
I4 C75 C76 F15 -2.1(4) . . . . ?
C74 C75 C76 C77 -0.6(4) . . . . ?
I4 C75 C76 C77 178.4(2) . . . . ?
F15 C76 C77 F16 -0.1(4) . . . . ?
C75 C76 C77 F16 179.4(3) . . . . ?
F15 C76 C77 C78 -179.3(3) . . . . ?
C75 C76 C77 C78 0.1(5) . . . . ?
F16 C77 C78 C73 -179.4(2) . . . . ?
C76 C77 C78 C73 -0.2(4) . . . . ?
F16 C77 C78 N7 0.7(4) . . . . ?
C76 C77 C78 N7 179.9(3) . . . . ?
F13 C73 C78 C77 -178.6(3) . . . . ?
C74 C73 C78 C77 0.7(4) . . . . ?
F13 C73 C78 N7 1.3(5) . . . . ?
C74 C73 C78 N7 -179.4(3) . . . . ?
N8 N7 C78 C77 -171.8(3) . . . . ?
N8 N7 C78 C73 8.3(4) . . . . ?
N7 N8 C79 C80 178.9(3) . . . . ?
N7 N8 C79 C84 -2.6(4) . . . . ?
C84 C79 C80 C81 1.0(4) . . . . ?
N8 C79 C80 C81 179.5(3) . . . . ?
C79 C80 C81 C82 -1.3(4) . . . . ?
C85 O4 C82 C81 170.9(3) . . . . ?
C85 O4 C82 C83 -7.5(4) . . . . ?
C80 C81 C82 O4 -177.6(3) . . . . ?
C80 C81 C82 C83 0.9(4) . . . . ?
O4 C82 C83 C84 178.2(3) . . . . ?
C81 C82 C83 C84 -0.1(4) . . . . ?
C80 C79 C84 C83 -0.2(4) . . . . ?
N8 C79 C84 C83 -178.6(3) . . . . ?
C82 C83 C84 C79 -0.3(5) . . . . ?
C82 O4 C85 C86 -173.1(2) . . . . ?
O4 C85 C86 C87 -173.8(2) . . . . ?
C85 C86 C87 C88 178.1(3) . . . . ?
C86 C87 C88 C89 -179.7(2) . . . . ?
C87 C88 C89 C90 179.1(2) . . . . ?
C88 C89 C90 C91 178.4(2) . . . . ?
C89 C90 C91 C92 -179.8(2) . . . . ?
C90 C91 C92 C93 179.6(2) . . . . ?
C91 C92 C93 C94 179.8(3) . . . . ?
C92 C93 C94 C95 -179.5(3) . . . . ?
C93 C94 C95 C96 -179.7(3) . . . . ?
C98 N9 C97 N10 0.2(3) . . . . ?
C112 N9 C97 N10 178.9(3) . . . . ?
C99 N10 C97 N9 -0.1(3) . . . . ?
C100 N10 C97 N9 179.3(2) . . . . ?
C97 N9 C98 C99 -0.2(3) . . . . ?
C112 N9 C98 C99 -178.9(3) . . . . ?
N9 C98 C99 N10 0.1(3) . . . . ?
C97 N10 C99 C98 0.0(3) . . . . ?
C100 N10 C99 C98 -179.4(3) . . . . ?
C97 N10 C100 C101 13.5(4) . . . . ?
C99 N10 C100 C101 -167.3(3) . . . . ?
N10 C100 C101 C102 -179.0(2) . . . . ?
C100 C101 C102 C103 179.8(2) . . . . ?
C101 C102 C103 C104 -175.9(2) . . . . ?
C102 C103 C104 C105 178.9(2) . . . . ?
C103 C104 C105 C106 178.7(3) . . . . ?
C104 C105 C106 C107 175.7(3) . . . . ?
C105 C106 C107 C108 -180.0(3) . . . . ?
C106 C107 C108 C109 178.7(3) . . . . ?
C107 C108 C109 C110 -179.0(3) . . . . ?
C108 C109 C110 C111 -179.1(3) . . . . ?
C115 N11 C113 N12 -0.6(3) . . . . ?
C116 N11 C113 N12 179.2(2) . . . . ?
C114 N12 C113 N11 0.8(3) . . . . ?
C128 N12 C113 N11 179.8(3) . . . . ?
C113 N12 C114 C115 -0.7(3) . . . . ?
C128 N12 C114 C115 -179.7(3) . . . . ?
N12 C114 C115 N11 0.3(3) . . . . ?
C113 N11 C115 C114 0.1(3) . . . . ?
C116 N11 C115 C114 -179.6(2) . . . . ?
C113 N11 C116 C117 11.3(4) . . . . ?
C115 N11 C116 C117 -169.0(3) . . . . ?
N11 C116 C117 C118 -178.8(2) . . . . ?
C116 C117 C118 C119 -178.4(2) . . . . ?
C117 C118 C119 C120 -175.0(2) . . . . ?
C118 C119 C120 C121 179.8(2) . . . . ?
C119 C120 C121 C122 178.9(3) . . . . ?
C120 C121 C122 C123 177.4(3) . . . . ?
C121 C122 C123 C124 178.6(3) . . . . ?
C122 C123 C124 C125 178.6(3) . . . . ?
C123 C124 C125 C126 172.7(3) . . . . ?
C124 C125 C126 C127 66.5(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         3.564
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.119
