# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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/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_crystalclear
_database_code_depnum_ccdc_archive 'CCDC 1061580'
_audit_update_record             
;
2015-08-12 deposited with the CCDC.
2015-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        AzPy2H_BF4
_chemical_name_common            AzPy2HBF4
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C100.50 H71.50 B3 F12 N6 O1.83'
_chemical_formula_weight         1652.83

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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   13.677(7)
_cell_length_b                   16.455(8)
_cell_length_c                   19.539(8)
_cell_angle_alpha                70.956(18)
_cell_angle_beta                 76.30(2)
_cell_angle_gamma                87.68(2)
_cell_volume                     4035(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    14536
_cell_measurement_theta_min      1.5333
_cell_measurement_theta_max      32.0307

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1708
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_measurement_device_type  'Mercury (2x2 bin mode)'
_diffrn_measurement_method       dtintegrate.ref
_diffrn_detector_area_resol_mean 14.7275
_diffrn_measurement_details      
;
scan:
	Number of images: 720
	           Slice: -70.0000 - 110.0000
	     Image width: 0.2500
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.3767
	          2theta: 20.5760
scan:
	Number of images: 720
	           Slice: -70.0000 - 110.0000
	     Image width: 0.2500
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.3767
	          2theta: 20.5760
scan:
	Number of images: 720
	           Slice: -70.0000 - 110.0000
	     Image width: 0.2500
	        Exp time: 20.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.3767
	          2theta: 20.5760

;
_diffrn_measurement_device_details 
;
AFC8: Eulerian 3-circle
;
_diffrn_reflns_number            40023
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.1407
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         27.50
_reflns_number_total             17603
_reflns_number_gt                7211
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PAYMOL
_computing_publication_material  YADOKARIGX

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] 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         17603
_refine_ls_number_parameters     1120
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1586
_refine_ls_R_factor_gt           0.1034
_refine_ls_wR_factor_ref         0.3137
_refine_ls_wR_factor_gt          0.2693
_refine_ls_goodness_of_fit_ref   1.314
_refine_ls_restrained_S_all      1.314
_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
N1 N 0.5118(2) -0.3001(2) 0.94052(16) 0.0517(8) Uani 1 1 d . . .
N2 N 0.5880(2) -0.1485(2) 0.84694(17) 0.0499(8) Uani 1 1 d . . .
N3 N 0.3896(2) 0.41183(18) 0.45743(15) 0.0448(7) Uani 1 1 d . . .
N4 N 0.2133(2) 0.46850(18) 0.43932(16) 0.0481(8) Uani 1 1 d . . .
N5 N 0.9575(2) 0.0025(2) 0.27886(17) 0.0513(8) Uani 1 1 d . . .
N6 N 0.9771(2) -0.05324(19) 0.16436(17) 0.0497(8) Uani 1 1 d . . .
B1 B 0.6429(4) 0.5256(3) 0.1976(3) 0.0602(13) Uani 1 1 d . . .
F1 F 0.7186(2) 0.4889(2) 0.23126(18) 0.0997(10) Uani 1 1 d . . .
F2 F 0.6707(2) 0.5327(2) 0.12359(15) 0.0941(9) Uani 1 1 d . . .
F3 F 0.5575(2) 0.4780(2) 0.23101(16) 0.0986(10) Uani 1 1 d . . .
F4 F 0.6292(2) 0.60614(19) 0.20350(16) 0.0929(9) Uani 1 1 d . . .
F9 F 0.4048(3) 0.7851(4) 0.1194(2) 0.176(2) Uani 1 1 d . . .
F10 F 0.2726(3) 0.7159(2) 0.1917(2) 0.1288(13) Uani 1 1 d . . .
F11 F 0.3649(3) 0.79410(18) 0.22953(18) 0.1087(10) Uani 1 1 d . . .
B3 B 0.3251(4) 0.7890(3) 0.1746(3) 0.0639(13) Uani 1 1 d . . .
F12 F 0.2731(3) 0.8558(2) 0.1471(2) 0.1446(13) Uani 1 1 d . . .
C1 C 0.5205(3) -0.3265(3) 1.0124(2) 0.0591(11) Uani 1 1 d . . .
H1 H 0.5628 -0.2946 1.0275 0.071 Uiso 1 1 calc R . .
C2 C 0.4685(3) -0.3988(3) 1.0630(2) 0.0659(12) Uani 1 1 d . . .
H2 H 0.4749 -0.4179 1.1131 0.079 Uiso 1 1 calc R . .
C3 C 0.4071(3) -0.4434(3) 1.0405(2) 0.0630(12) Uani 1 1 d . . .
H3 H 0.3690 -0.4927 1.0756 0.076 Uiso 1 1 calc R . .
C4 C 0.4003(3) -0.4176(2) 0.96793(19) 0.0493(9) Uani 1 1 d . . .
H4 H 0.3591 -0.4495 0.9521 0.059 Uiso 1 1 calc R . .
C5 C 0.4537(3) -0.3449(2) 0.91814(19) 0.0468(9) Uani 1 1 d . . .
C6 C 0.4502(3) -0.3121(2) 0.84025(18) 0.0433(8) Uani 1 1 d . . .
C7 C 0.3624(3) -0.3060(2) 0.81597(19) 0.0453(9) Uani 1 1 d . . .
H5 H 0.2967 -0.3220 0.8472 0.054 Uiso 1 1 calc R . .
C8 C 0.3853(3) -0.2729(2) 0.73885(19) 0.0433(8) Uani 1 1 d . . .
C9 C 0.3167(3) -0.2565(2) 0.69564(19) 0.0461(9) Uani 1 1 d . . .
H6 H 0.2483 -0.2695 0.7221 0.055 Uiso 1 1 calc R . .
C10 C 0.3329(3) -0.2238(2) 0.6190(2) 0.0506(9) Uani 1 1 d . . .
H7 H 0.2744 -0.2155 0.5997 0.061 Uiso 1 1 calc R . .
C11 C 0.4245(3) -0.2014(2) 0.5667(2) 0.0532(10) Uani 1 1 d . . .
H8 H 0.4198 -0.1795 0.5163 0.064 Uiso 1 1 calc R . .
C12 C 0.5204(3) -0.2063(2) 0.5771(2) 0.0482(9) Uani 1 1 d . . .
H9 H 0.5723 -0.1891 0.5327 0.058 Uiso 1 1 calc R . .
C13 C 0.5532(3) -0.2322(2) 0.64200(18) 0.0441(9) Uani 1 1 d . . .
H10 H 0.6241 -0.2311 0.6363 0.053 Uiso 1 1 calc R . .
C14 C 0.4957(3) -0.2598(2) 0.71465(18) 0.0395(8) Uani 1 1 d . . .
C15 C 0.5335(3) -0.2835(2) 0.77871(18) 0.0411(8) Uani 1 1 d . . .
C16 C 0.6403(3) -0.2894(2) 0.78026(18) 0.0410(8) Uani 1 1 d . . .
C17 C 0.6992(3) -0.3585(2) 0.77181(17) 0.0414(8) Uani 1 1 d . . .
C18 C 0.6647(3) -0.4311(2) 0.76513(18) 0.0455(9) Uani 1 1 d . . .
H11 H 0.5959 -0.4320 0.7637 0.055 Uiso 1 1 calc R . .
C19 C 0.7159(3) -0.5040(2) 0.7601(2) 0.0538(10) Uani 1 1 d . . .
H12 H 0.6774 -0.5482 0.7560 0.065 Uiso 1 1 calc R . .
C20 C 0.8156(3) -0.5210(3) 0.7603(2) 0.0550(10) Uani 1 1 d . . .
H13 H 0.8353 -0.5765 0.7587 0.066 Uiso 1 1 calc R . .
C21 C 0.8912(3) -0.4689(3) 0.7626(2) 0.0572(10) Uani 1 1 d . . .
H14 H 0.9556 -0.4931 0.7610 0.069 Uiso 1 1 calc R . .
C22 C 0.8856(3) -0.3875(3) 0.7668(2) 0.0549(10) Uani 1 1 d . . .
H15 H 0.9469 -0.3621 0.7664 0.066 Uiso 1 1 calc R . .
C23 C 0.8027(3) -0.3376(2) 0.77145(19) 0.0465(9) Uani 1 1 d . . .
C24 C 0.8022(3) -0.2555(2) 0.7781(2) 0.0477(9) Uani 1 1 d . . .
H16 H 0.8591 -0.2248 0.7787 0.057 Uiso 1 1 calc R . .
C25 C 0.7046(3) -0.2263(2) 0.78374(19) 0.0463(9) Uani 1 1 d . . .
C26 C 0.6736(3) -0.1452(2) 0.7944(2) 0.0475(9) Uani 1 1 d . . .
C27 C 0.7267(3) -0.0682(2) 0.7548(2) 0.0499(9) Uani 1 1 d . . .
H17 H 0.7876 -0.0669 0.7189 0.060 Uiso 1 1 calc R . .
C28 C 0.6926(3) 0.0058(3) 0.7668(2) 0.0581(11) Uani 1 1 d . . .
H18 H 0.7287 0.0590 0.7390 0.070 Uiso 1 1 calc R . .
C29 C 0.6057(3) 0.0024(3) 0.8194(2) 0.0633(11) Uani 1 1 d . . .
H19 H 0.5799 0.0532 0.8288 0.076 Uiso 1 1 calc R . .
C30 C 0.5566(3) -0.0753(3) 0.8581(2) 0.0568(10) Uani 1 1 d . . .
H20 H 0.4966 -0.0773 0.8951 0.068 Uiso 1 1 calc R . .
C31 C 0.4712(3) 0.4349(2) 0.4009(2) 0.0524(10) Uani 1 1 d . . .
H21 H 0.4624 0.4615 0.3518 0.063 Uiso 1 1 calc R . .
C32 C 0.5656(3) 0.4218(2) 0.4109(2) 0.0555(10) Uani 1 1 d . . .
H22 H 0.6222 0.4363 0.3695 0.067 Uiso 1 1 calc R . .
C33 C 0.5776(3) 0.3874(2) 0.4816(2) 0.0561(10) Uani 1 1 d . . .
H23 H 0.6434 0.3784 0.4901 0.067 Uiso 1 1 calc R . .
C34 C 0.4942(3) 0.3651(2) 0.5415(2) 0.0486(9) Uani 1 1 d . . .
H24 H 0.5022 0.3427 0.5912 0.058 Uiso 1 1 calc R . .
C35 C 0.4004(3) 0.3762(2) 0.52777(18) 0.0430(8) Uani 1 1 d . . .
C36 C 0.3083(3) 0.3513(2) 0.58530(18) 0.0412(8) Uani 1 1 d . . .
C37 C 0.2914(3) 0.3665(2) 0.65276(18) 0.0452(9) Uani 1 1 d . . .
H25 H 0.3388 0.3928 0.6684 0.054 Uiso 1 1 calc R . .
C38 C 0.1943(3) 0.3376(2) 0.69404(18) 0.0444(9) Uani 1 1 d . . .
C39 C 0.1474(3) 0.3476(2) 0.76116(19) 0.0509(10) Uani 1 1 d . . .
H26 H 0.1871 0.3753 0.7815 0.061 Uiso 1 1 calc R . .
C40 C 0.0512(3) 0.3230(2) 0.8025(2) 0.0559(11) Uani 1 1 d . . .
H27 H 0.0332 0.3363 0.8476 0.067 Uiso 1 1 calc R . .
C41 C -0.0235(3) 0.2816(2) 0.7878(2) 0.0546(10) Uani 1 1 d . . .
H28 H -0.0854 0.2704 0.8245 0.066 Uiso 1 1 calc R . .
C42 C -0.0217(3) 0.2544(2) 0.7282(2) 0.0487(9) Uani 1 1 d . . .
H29 H -0.0816 0.2253 0.7305 0.058 Uiso 1 1 calc R . .
C43 C 0.0545(3) 0.2632(2) 0.66562(19) 0.0435(8) Uani 1 1 d . . .
H30 H 0.0395 0.2407 0.6301 0.052 Uiso 1 1 calc R . .
C44 C 0.1488(3) 0.3002(2) 0.64789(17) 0.0383(8) Uani 1 1 d . . .
C45 C 0.2218(3) 0.3103(2) 0.58206(17) 0.0386(8) Uani 1 1 d . . .
C46 C 0.2054(2) 0.2779(2) 0.52301(17) 0.0380(8) Uani 1 1 d . . .
C47 C 0.2178(2) 0.1938(2) 0.52253(18) 0.0381(8) Uani 1 1 d . . .
C48 C 0.2527(3) 0.1269(2) 0.57337(18) 0.0403(8) Uani 1 1 d . . .
H31 H 0.2655 0.1395 0.6146 0.048 Uiso 1 1 calc R . .
C49 C 0.2718(3) 0.0442(2) 0.57297(19) 0.0440(8) Uani 1 1 d . . .
H32 H 0.2967 0.0080 0.6135 0.053 Uiso 1 1 calc R . .
C50 C 0.2594(3) 0.0066(2) 0.5212(2) 0.0466(9) Uani 1 1 d . . .
H33 H 0.2792 -0.0513 0.5309 0.056 Uiso 1 1 calc R . .
C51 C 0.2231(3) 0.0400(2) 0.4584(2) 0.0463(9) Uani 1 1 d . . .
H34 H 0.2215 0.0024 0.4307 0.056 Uiso 1 1 calc R . .
C52 C 0.1889(3) 0.1209(2) 0.43052(19) 0.0424(8) Uani 1 1 d . . .
H35 H 0.1655 0.1312 0.3865 0.051 Uiso 1 1 calc R . .
C53 C 0.1836(2) 0.1895(2) 0.45711(17) 0.0384(8) Uani 1 1 d . . .
C54 C 0.1492(3) 0.2692(2) 0.42447(18) 0.0414(8) Uani 1 1 d . . .
H36 H 0.1200 0.2844 0.3827 0.050 Uiso 1 1 calc R . .
C55 C 0.1639(3) 0.3229(2) 0.46223(18) 0.0407(8) Uani 1 1 d . . .
C56 C 0.1416(3) 0.4140(2) 0.44118(18) 0.0462(9) Uani 1 1 d . . .
C57 C 0.0522(3) 0.4438(2) 0.4238(2) 0.0538(10) Uani 1 1 d . . .
H37 H 0.0015 0.4051 0.4252 0.065 Uiso 1 1 calc R . .
C58 C 0.0378(4) 0.5310(3) 0.4045(2) 0.0634(11) Uani 1 1 d . . .
H38 H -0.0231 0.5532 0.3919 0.076 Uiso 1 1 calc R . .
C59 C 0.1117(4) 0.5857(3) 0.4036(2) 0.0620(11) Uani 1 1 d . . .
H39 H 0.1023 0.6458 0.3915 0.074 Uiso 1 1 calc R . .
C60 C 0.1972(3) 0.5522(2) 0.4201(2) 0.0544(10) Uani 1 1 d . . .
H40 H 0.2491 0.5902 0.4181 0.065 Uiso 1 1 calc R . .
C61 C 0.9953(3) -0.0382(3) 0.3376(2) 0.0574(11) Uani 1 1 d . . .
H41 H 1.0192 -0.0945 0.3431 0.069 Uiso 1 1 calc R . .
C62 C 1.0007(3) -0.0017(3) 0.3902(2) 0.0667(13) Uani 1 1 d . . .
H42 H 1.0265 -0.0327 0.4320 0.080 Uiso 1 1 calc R . .
C63 C 0.9689(3) 0.0797(3) 0.3820(2) 0.0630(11) Uani 1 1 d . . .
H43 H 0.9725 0.1062 0.4179 0.076 Uiso 1 1 calc R . .
C64 C 0.9313(3) 0.1230(3) 0.3208(2) 0.0528(10) Uani 1 1 d . . .
H44 H 0.9099 0.1802 0.3138 0.063 Uiso 1 1 calc R . .
C65 C 0.9250(3) 0.0838(2) 0.2706(2) 0.0483(9) Uani 1 1 d . . .
C66 C 0.8861(3) 0.1244(2) 0.2045(2) 0.0454(9) Uani 1 1 d . . .
C67 C 0.9143(3) 0.2088(2) 0.1574(2) 0.0476(9) Uani 1 1 d . . .
H45 H 0.9588 0.2467 0.1644 0.057 Uiso 1 1 calc R . .
C68 C 0.8670(3) 0.2282(2) 0.09939(19) 0.0459(9) Uani 1 1 d . . .
C69 C 0.8815(3) 0.3023(2) 0.0385(2) 0.0558(10) Uani 1 1 d . . .
H46 H 0.9291 0.3435 0.0373 0.067 Uiso 1 1 calc R . .
C70 C 0.8370(3) 0.3244(2) -0.0201(2) 0.0581(11) Uani 1 1 d . . .
H47 H 0.8596 0.3781 -0.0573 0.070 Uiso 1 1 calc R . .
C71 C 0.7642(3) 0.2803(3) -0.0330(2) 0.0604(11) Uani 1 1 d . . .
H48 H 0.7438 0.3086 -0.0779 0.072 Uiso 1 1 calc R . .
C72 C 0.7160(3) 0.2020(3) 0.0083(2) 0.0548(10) Uani 1 1 d . . .
H49 H 0.6641 0.1854 -0.0098 0.066 Uiso 1 1 calc R . .
C73 C 0.7342(3) 0.1437(2) 0.0740(2) 0.0491(9) Uani 1 1 d . . .
H50 H 0.6949 0.0914 0.0937 0.059 Uiso 1 1 calc R . .
C74 C 0.8014(3) 0.1523(2) 0.11351(19) 0.0411(8) Uani 1 1 d . . .
C75 C 0.8170(3) 0.0891(2) 0.17771(19) 0.0415(8) Uani 1 1 d . . .
C76 C 0.7649(3) 0.0046(2) 0.20853(19) 0.0412(8) Uani 1 1 d . . .
C77 C 0.6669(3) -0.0149(2) 0.25155(17) 0.0391(8) Uani 1 1 d . . .
C78 C 0.6036(3) 0.0407(2) 0.27932(18) 0.0427(8) Uani 1 1 d . . .
H51 H 0.6288 0.0984 0.2639 0.051 Uiso 1 1 calc R . .
C79 C 0.5092(3) 0.0233(2) 0.3262(2) 0.0483(9) Uani 1 1 d . . .
H52 H 0.4792 0.0702 0.3404 0.058 Uiso 1 1 calc R . .
C80 C 0.4513(3) -0.0530(2) 0.3558(2) 0.0490(9) Uani 1 1 d . . .
H53 H 0.3888 -0.0511 0.3891 0.059 Uiso 1 1 calc R . .
C81 C 0.4703(3) -0.1307(2) 0.3445(2) 0.0508(10) Uani 1 1 d . . .
H54 H 0.4189 -0.1745 0.3702 0.061 Uiso 1 1 calc R . .
C82 C 0.5541(3) -0.1534(2) 0.30081(19) 0.0452(9) Uani 1 1 d . . .
H55 H 0.5518 -0.2101 0.2985 0.054 Uiso 1 1 calc R . .
C83 C 0.6415(3) -0.1047(2) 0.25967(18) 0.0428(8) Uani 1 1 d . . .
C84 C 0.7236(3) -0.1337(2) 0.21962(19) 0.0433(8) Uani 1 1 d . . .
H56 H 0.7285 -0.1888 0.2135 0.052 Uiso 1 1 calc R . .
C85 C 0.7984(3) -0.0683(2) 0.18945(19) 0.0432(8) Uani 1 1 d . . .
C86 C 0.8984(3) -0.0773(2) 0.14502(19) 0.0441(9) Uani 1 1 d . . .
C87 C 0.9145(3) -0.1084(2) 0.0862(2) 0.0518(10) Uani 1 1 d . . .
H57 H 0.8592 -0.1264 0.0723 0.062 Uiso 1 1 calc R . .
C88 C 1.0116(3) -0.1132(2) 0.0476(2) 0.0577(11) Uani 1 1 d . . .
H58 H 1.0235 -0.1334 0.0061 0.069 Uiso 1 1 calc R . .
C89 C 1.0909(3) -0.0888(3) 0.0689(2) 0.0605(11) Uani 1 1 d . . .
H59 H 1.1583 -0.0926 0.0432 0.073 Uiso 1 1 calc R . .
C90 C 1.0711(3) -0.0592(3) 0.1276(2) 0.0595(11) Uani 1 1 d . . .
H60 H 1.1257 -0.0422 0.1431 0.071 Uiso 1 1 calc R . .
C91 C 0.3101(4) 0.2100(3) 0.9313(3) 0.0750(14) Uani 1 1 d . . .
H61 H 0.3560 0.2328 0.8842 0.090 Uiso 1 1 calc R . .
C92 C 0.2335(4) 0.2614(3) 0.9546(3) 0.0773(14) Uani 1 1 d . . .
H62 H 0.2260 0.3177 0.9228 0.093 Uiso 1 1 calc R . .
C93 C 0.1708(4) 0.2297(3) 1.0228(3) 0.0773(14) Uani 1 1 d . . .
H63 H 0.1199 0.2648 1.0393 0.093 Uiso 1 1 calc R . .
C94 C 0.1792(4) 0.1490(3) 1.0678(3) 0.0719(13) Uani 1 1 d . . .
H64 H 0.1344 0.1271 1.1155 0.086 Uiso 1 1 calc R . .
C95 C 0.2526(3) 0.0996(3) 1.0440(2) 0.0640(12) Uani 1 1 d . . .
H65 H 0.2577 0.0431 1.0764 0.077 Uiso 1 1 calc R . .
C96 C 0.3198(3) 0.1270(3) 0.9756(3) 0.0645(12) Uani 1 1 d . . .
C97 C 0.3972(4) 0.0700(3) 0.9503(3) 0.0869(16) Uani 1 1 d . . .
H66 H 0.3920 0.0140 0.9895 0.130 Uiso 1 1 calc R . .
H67 H 0.4644 0.0965 0.9394 0.130 Uiso 1 1 calc R . .
H68 H 0.3859 0.0620 0.9051 0.130 Uiso 1 1 calc R . .
C98 C 0.0843(4) 0.4867(3) -0.0492(3) 0.0895(16) Uani 1 1 d . . .
H69 H 0.1417 0.4767 -0.0833 0.107 Uiso 1 1 calc R . .
C99 C 0.0849(4) 0.4669(3) 0.0250(3) 0.0835(15) Uani 1 1 d . . .
C100 C -0.0009(4) 0.4792(3) 0.0737(3) 0.0844(15) Uani 1 1 d . . .
H70 H -0.0022 0.4637 0.1252 0.101 Uiso 1 1 calc R . .
C101 C 0.1781(7) 0.4324(6) 0.0461(4) 0.069(3) Uani 0.50 1 d P . .
H71 H 0.2279 0.4296 0.0017 0.103 Uiso 0.50 1 calc PR . .
H72 H 0.1639 0.3745 0.0827 0.103 Uiso 0.50 1 calc PR . .
H73 H 0.2047 0.4700 0.0678 0.103 Uiso 0.50 1 calc PR . .
O1 O 0.4402(3) 0.6414(3) 0.3061(2) 0.050 Uiso 0.606(6) 1 d P A 1
O2 O 0.1200 0.6361 0.6884 0.050 Uiso 0.289(6) 1 d P B 3
O3 O 0.1698(8) 0.5453(7) 0.6139(6) 0.050 Uiso 0.238(5) 1 d P C 1
O4 O 0.1268(7) 0.6117(6) 0.7244(5) 0.050 Uiso 0.271(6) 1 d P D 4
O5 O 0.1399(11) 0.5897(10) 0.6829(9) 0.050 Uiso 0.164(5) 1 d P E 2
O6 O 0.4717(8) 0.6451(7) 0.2888(6) 0.050 Uiso 0.26 1 d P F 3
F13 F 0.1022(3) 0.7867(3) 0.4300(3) 0.1638(16) Uani 1 1 d . . .
F14 F 0.2231(4) 0.8409(3) 0.4666(3) 0.184(2) Uani 1 1 d . . .
F15 F 0.2222(4) 0.7186(3) 0.4663(4) 0.238(2) Uani 1 1 d . . .
B2 B 0.1656(5) 0.7778(5) 0.4715(5) 0.102(2) Uani 1 1 d . . .
F16 F 0.1162(5) 0.7608(7) 0.5445(5) 0.336(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C5 1.337(5) . ?
N1 C1 1.362(5) . ?
N2 C30 1.330(5) . ?
N2 C26 1.352(5) . ?
N3 C31 1.336(5) . ?
N3 C35 1.348(4) . ?
N4 C60 1.328(5) . ?
N4 C56 1.341(5) . ?
N5 C61 1.336(5) . ?
N5 C65 1.364(5) . ?
N6 C90 1.334(5) . ?
N6 C86 1.335(5) . ?
B1 F3 1.334(5) . ?
B1 F4 1.370(6) . ?
B1 F2 1.371(5) . ?
B1 F1 1.373(6) . ?
F9 B3 1.357(7) . ?
F10 B3 1.330(6) . ?
F11 B3 1.339(6) . ?
B3 F12 1.317(6) . ?
C1 C2 1.366(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.369(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.365(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.451(5) . ?
C6 C7 1.381(5) . ?
C6 C15 1.411(5) . ?
C7 C8 1.386(5) . ?
C7 H5 0.9500 . ?
C8 C9 1.369(5) . ?
C8 C14 1.473(5) . ?
C9 C10 1.381(5) . ?
C9 H6 0.9500 . ?
C10 C11 1.390(5) . ?
C10 H7 0.9500 . ?
C11 C12 1.369(5) . ?
C11 H8 0.9500 . ?
C12 C13 1.375(5) . ?
C12 H9 0.9500 . ?
C13 C14 1.385(4) . ?
C13 H10 0.9500 . ?
C14 C15 1.399(5) . ?
C15 C16 1.467(5) . ?
C16 C17 1.398(5) . ?
C16 C25 1.416(5) . ?
C17 C18 1.357(5) . ?
C17 C23 1.468(5) . ?
C18 C19 1.384(5) . ?
C18 H11 0.9500 . ?
C19 C20 1.382(6) . ?
C19 H12 0.9500 . ?
C20 C21 1.385(6) . ?
C20 H13 0.9500 . ?
C21 C22 1.367(6) . ?
C21 H14 0.9500 . ?
C22 C23 1.376(5) . ?
C22 H15 0.9500 . ?
C23 C24 1.398(5) . ?
C24 C25 1.393(5) . ?
C24 H16 0.9500 . ?
C25 C26 1.448(5) . ?
C26 C27 1.378(5) . ?
C27 C28 1.357(5) . ?
C27 H17 0.9500 . ?
C28 C29 1.365(6) . ?
C28 H18 0.9500 . ?
C29 C30 1.363(6) . ?
C29 H19 0.9500 . ?
C30 H20 0.9500 . ?
C31 C32 1.349(6) . ?
C31 H21 0.9500 . ?
C32 C33 1.360(6) . ?
C32 H22 0.9500 . ?
C33 C34 1.388(5) . ?
C33 H23 0.9500 . ?
C34 C35 1.365(5) . ?
C34 H24 0.9500 . ?
C35 C36 1.445(5) . ?
C36 C37 1.386(5) . ?
C36 C45 1.408(5) . ?
C37 C38 1.390(5) . ?
C37 H25 0.9500 . ?
C38 C39 1.376(5) . ?
C38 C44 1.496(5) . ?
C39 C40 1.369(5) . ?
C39 H26 0.9500 . ?
C40 C41 1.383(6) . ?
C40 H27 0.9500 . ?
C41 C42 1.372(6) . ?
C41 H28 0.9500 . ?
C42 C43 1.377(5) . ?
C42 H29 0.9500 . ?
C43 C44 1.367(5) . ?
C43 H30 0.9500 . ?
C44 C45 1.395(4) . ?
C45 C46 1.483(5) . ?
C46 C47 1.391(5) . ?
C46 C55 1.411(5) . ?
C47 C48 1.377(4) . ?
C47 C53 1.484(5) . ?
C48 C49 1.378(5) . ?
C48 H31 0.9500 . ?
C49 C50 1.389(5) . ?
C49 H32 0.9500 . ?
C50 C51 1.372(5) . ?
C50 H33 0.9500 . ?
C51 C52 1.373(5) . ?
C51 H34 0.9500 . ?
C52 C53 1.382(5) . ?
C52 H35 0.9500 . ?
C53 C54 1.376(5) . ?
C54 C55 1.370(5) . ?
C54 H36 0.9500 . ?
C55 C56 1.460(5) . ?
C56 C57 1.375(5) . ?
C57 C58 1.378(5) . ?
C57 H37 0.9500 . ?
C58 C59 1.374(6) . ?
C58 H38 0.9500 . ?
C59 C60 1.337(6) . ?
C59 H39 0.9500 . ?
C60 H40 0.9500 . ?
C61 C62 1.365(6) . ?
C61 H41 0.9500 . ?
C62 C63 1.361(6) . ?
C62 H42 0.9500 . ?
C63 C64 1.382(6) . ?
C63 H43 0.9500 . ?
C64 C65 1.358(5) . ?
C64 H44 0.9500 . ?
C65 C66 1.460(5) . ?
C66 C67 1.403(5) . ?
C66 C75 1.406(5) . ?
C67 C68 1.379(5) . ?
C67 H45 0.9500 . ?
C68 C69 1.379(5) . ?
C68 C74 1.479(5) . ?
C69 C70 1.362(6) . ?
C69 H46 0.9500 . ?
C70 C71 1.370(6) . ?
C70 H47 0.9500 . ?
C71 C72 1.373(6) . ?
C71 H48 0.9500 . ?
C72 C73 1.399(5) . ?
C72 H49 0.9500 . ?
C73 C74 1.371(5) . ?
C73 H50 0.9500 . ?
C74 C75 1.399(5) . ?
C75 C76 1.462(5) . ?
C76 C77 1.390(5) . ?
C76 C85 1.398(5) . ?
C77 C78 1.385(5) . ?
C77 C83 1.481(5) . ?
C78 C79 1.373(5) . ?
C78 H51 0.9500 . ?
C79 C80 1.389(5) . ?
C79 H52 0.9500 . ?
C80 C81 1.371(5) . ?
C80 H53 0.9500 . ?
C81 C82 1.376(5) . ?
C81 H54 0.9500 . ?
C82 C83 1.385(5) . ?
C82 H55 0.9500 . ?
C83 C84 1.372(5) . ?
C84 C85 1.393(5) . ?
C84 H56 0.9500 . ?
C85 C86 1.466(5) . ?
C86 C87 1.374(5) . ?
C87 C88 1.376(5) . ?
C87 H57 0.9500 . ?
C88 C89 1.368(6) . ?
C88 H58 0.9500 . ?
C89 C90 1.354(6) . ?
C89 H59 0.9500 . ?
C90 H60 0.9500 . ?
C91 C96 1.378(6) . ?
C91 C92 1.405(7) . ?
C91 H61 0.9500 . ?
C92 C93 1.350(7) . ?
C92 H62 0.9500 . ?
C93 C94 1.351(7) . ?
C93 H63 0.9500 . ?
C94 C95 1.357(6) . ?
C94 H64 0.9500 . ?
C95 C96 1.376(6) . ?
C95 H65 0.9500 . ?
C96 C97 1.489(6) . ?
C97 H66 0.9800 . ?
C97 H67 0.9800 . ?
C97 H68 0.9800 . ?
C98 C100 1.370(7) 2_565 ?
C98 C99 1.381(8) . ?
C98 H69 0.9500 . ?
C99 C100 1.378(8) . ?
C99 C101 1.467(10) . ?
C100 C98 1.370(7) 2_565 ?
C100 H70 0.9500 . ?
C101 H71 0.9800 . ?
C101 H72 0.9800 . ?
C101 H73 0.9800 . ?
F13 B2 1.295(8) . ?
F14 B2 1.292(8) . ?
F15 B2 1.234(7) . ?
B2 F16 1.366(10) . ?

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
C5 N1 C1 120.7(3) . . ?
C30 N2 C26 117.8(3) . . ?
C31 N3 C35 119.8(3) . . ?
C60 N4 C56 119.2(3) . . ?
C61 N5 C65 118.7(4) . . ?
C90 N6 C86 121.1(4) . . ?
F3 B1 F4 109.4(4) . . ?
F3 B1 F2 110.7(4) . . ?
F4 B1 F2 109.0(4) . . ?
F3 B1 F1 110.1(4) . . ?
F4 B1 F1 108.5(4) . . ?
F2 B1 F1 109.2(4) . . ?
F12 B3 F10 110.8(5) . . ?
F12 B3 F11 114.5(4) . . ?
F10 B3 F11 113.7(4) . . ?
F12 B3 F9 107.8(5) . . ?
F10 B3 F9 103.7(5) . . ?
F11 B3 F9 105.4(4) . . ?
N1 C1 C2 120.1(4) . . ?
N1 C1 H1 119.9 . . ?
C2 C1 H1 119.9 . . ?
C1 C2 C3 119.1(4) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 120.3(3) . . ?
N1 C5 C6 116.7(3) . . ?
C4 C5 C6 123.0(4) . . ?
C7 C6 C15 110.0(3) . . ?
C7 C6 C5 123.7(3) . . ?
C15 C6 C5 126.3(3) . . ?
C6 C7 C8 109.1(3) . . ?
C6 C7 H5 125.4 . . ?
C8 C7 H5 125.4 . . ?
C9 C8 C7 125.3(3) . . ?
C9 C8 C14 128.3(3) . . ?
C7 C8 C14 106.4(3) . . ?
C8 C9 C10 129.1(3) . . ?
C8 C9 H6 115.5 . . ?
C10 C9 H6 115.5 . . ?
C9 C10 C11 127.9(4) . . ?
C9 C10 H7 116.1 . . ?
C11 C10 H7 116.1 . . ?
C12 C11 C10 129.7(4) . . ?
C12 C11 H8 115.2 . . ?
C10 C11 H8 115.2 . . ?
C11 C12 C13 130.0(3) . . ?
C11 C12 H9 115.0 . . ?
C13 C12 H9 115.0 . . ?
C12 C13 C14 128.1(4) . . ?
C12 C13 H10 115.9 . . ?
C14 C13 H10 115.9 . . ?
C13 C14 C15 125.5(3) . . ?
C13 C14 C8 126.9(3) . . ?
C15 C14 C8 107.6(3) . . ?
C14 C15 C6 106.9(3) . . ?
C14 C15 C16 125.8(3) . . ?
C6 C15 C16 126.8(3) . . ?
C17 C16 C25 107.4(3) . . ?
C17 C16 C15 124.2(3) . . ?
C25 C16 C15 128.1(3) . . ?
C18 C17 C16 125.1(3) . . ?
C18 C17 C23 127.3(3) . . ?
C16 C17 C23 107.7(3) . . ?
C17 C18 C19 129.1(4) . . ?
C17 C18 H11 115.5 . . ?
C19 C18 H11 115.5 . . ?
C20 C19 C18 128.6(4) . . ?
C20 C19 H12 115.7 . . ?
C18 C19 H12 115.7 . . ?
C19 C20 C21 129.5(4) . . ?
C19 C20 H13 115.3 . . ?
C21 C20 H13 115.3 . . ?
C22 C21 C20 128.8(4) . . ?
C22 C21 H14 115.6 . . ?
C20 C21 H14 115.6 . . ?
C21 C22 C23 128.5(4) . . ?
C21 C22 H15 115.8 . . ?
C23 C22 H15 115.8 . . ?
C22 C23 C24 125.1(4) . . ?
C22 C23 C17 128.2(4) . . ?
C24 C23 C17 106.6(3) . . ?
C25 C24 C23 108.8(3) . . ?
C25 C24 H16 125.6 . . ?
C23 C24 H16 125.6 . . ?
C24 C25 C16 109.5(3) . . ?
C24 C25 C26 124.9(3) . . ?
C16 C25 C26 125.6(3) . . ?
N2 C26 C27 120.5(3) . . ?
N2 C26 C25 115.9(3) . . ?
C27 C26 C25 123.6(3) . . ?
C28 C27 C26 120.6(4) . . ?
C28 C27 H17 119.7 . . ?
C26 C27 H17 119.7 . . ?
C27 C28 C29 118.8(4) . . ?
C27 C28 H18 120.6 . . ?
C29 C28 H18 120.6 . . ?
C30 C29 C28 118.7(4) . . ?
C30 C29 H19 120.7 . . ?
C28 C29 H19 120.7 . . ?
N2 C30 C29 123.6(4) . . ?
N2 C30 H20 118.2 . . ?
C29 C30 H20 118.2 . . ?
N3 C31 C32 122.5(4) . . ?
N3 C31 H21 118.8 . . ?
C32 C31 H21 118.8 . . ?
C31 C32 C33 118.3(4) . . ?
C31 C32 H22 120.8 . . ?
C33 C32 H22 120.8 . . ?
C32 C33 C34 120.3(4) . . ?
C32 C33 H23 119.9 . . ?
C34 C33 H23 119.9 . . ?
C35 C34 C33 118.8(4) . . ?
C35 C34 H24 120.6 . . ?
C33 C34 H24 120.6 . . ?
N3 C35 C34 120.3(3) . . ?
N3 C35 C36 116.1(3) . . ?
C34 C35 C36 123.6(3) . . ?
C37 C36 C45 109.3(3) . . ?
C37 C36 C35 124.1(3) . . ?
C45 C36 C35 126.6(3) . . ?
C36 C37 C38 109.5(3) . . ?
C36 C37 H25 125.2 . . ?
C38 C37 H25 125.2 . . ?
C39 C38 C37 126.5(4) . . ?
C39 C38 C44 127.1(3) . . ?
C37 C38 C44 106.2(3) . . ?
C40 C39 C38 128.6(4) . . ?
C40 C39 H26 115.7 . . ?
C38 C39 H26 115.7 . . ?
C39 C40 C41 129.1(4) . . ?
C39 C40 H27 115.5 . . ?
C41 C40 H27 115.5 . . ?
C42 C41 C40 129.8(4) . . ?
C42 C41 H28 115.1 . . ?
C40 C41 H28 115.1 . . ?
C41 C42 C43 129.2(4) . . ?
C41 C42 H29 115.4 . . ?
C43 C42 H29 115.4 . . ?
C44 C43 C42 128.5(4) . . ?
C44 C43 H30 115.8 . . ?
C42 C43 H30 115.8 . . ?
C43 C44 C45 126.0(3) . . ?
C43 C44 C38 127.5(3) . . ?
C45 C44 C38 106.5(3) . . ?
C44 C45 C36 108.5(3) . . ?
C44 C45 C46 122.3(3) . . ?
C36 C45 C46 129.2(3) . . ?
C47 C46 C55 107.4(3) . . ?
C47 C46 C45 125.4(3) . . ?
C55 C46 C45 126.8(3) . . ?
C48 C47 C46 127.1(3) . . ?
C48 C47 C53 126.4(3) . . ?
C46 C47 C53 106.4(3) . . ?
C47 C48 C49 129.2(3) . . ?
C47 C48 H31 115.4 . . ?
C49 C48 H31 115.4 . . ?
C48 C49 C50 128.7(3) . . ?
C48 C49 H32 115.6 . . ?
C50 C49 H32 115.6 . . ?
C51 C50 C49 130.1(3) . . ?
C51 C50 H33 114.9 . . ?
C49 C50 H33 114.9 . . ?
C50 C51 C52 128.2(3) . . ?
C50 C51 H34 115.9 . . ?
C52 C51 H34 115.9 . . ?
C51 C52 C53 129.5(3) . . ?
C51 C52 H35 115.3 . . ?
C53 C52 H35 115.3 . . ?
C54 C53 C52 125.3(3) . . ?
C54 C53 C47 107.1(3) . . ?
C52 C53 C47 127.5(3) . . ?
C55 C54 C53 108.8(3) . . ?
C55 C54 H36 125.6 . . ?
C53 C54 H36 125.6 . . ?
C54 C55 C46 110.3(3) . . ?
C54 C55 C56 124.5(3) . . ?
C46 C55 C56 125.2(3) . . ?
N4 C56 C57 120.9(3) . . ?
N4 C56 C55 116.6(3) . . ?
C57 C56 C55 122.5(4) . . ?
C56 C57 C58 118.4(4) . . ?
C56 C57 H37 120.8 . . ?
C58 C57 H37 120.8 . . ?
C59 C58 C57 119.9(4) . . ?
C59 C58 H38 120.1 . . ?
C57 C58 H38 120.1 . . ?
C60 C59 C58 118.3(4) . . ?
C60 C59 H39 120.9 . . ?
C58 C59 H39 120.9 . . ?
N4 C60 C59 123.3(4) . . ?
N4 C60 H40 118.3 . . ?
C59 C60 H40 118.3 . . ?
N5 C61 C62 122.2(4) . . ?
N5 C61 H41 118.9 . . ?
C62 C61 H41 118.9 . . ?
C63 C62 C61 119.4(4) . . ?
C63 C62 H42 120.3 . . ?
C61 C62 H42 120.3 . . ?
C62 C63 C64 119.0(4) . . ?
C62 C63 H43 120.5 . . ?
C64 C63 H43 120.5 . . ?
C65 C64 C63 119.9(4) . . ?
C65 C64 H44 120.0 . . ?
C63 C64 H44 120.0 . . ?
C64 C65 N5 120.8(4) . . ?
C64 C65 C66 123.8(4) . . ?
N5 C65 C66 115.4(3) . . ?
C67 C66 C75 109.4(3) . . ?
C67 C66 C65 122.6(3) . . ?
C75 C66 C65 128.0(3) . . ?
C68 C67 C66 109.1(3) . . ?
C68 C67 H45 125.5 . . ?
C66 C67 H45 125.5 . . ?
C67 C68 C69 126.5(4) . . ?
C67 C68 C74 106.5(3) . . ?
C69 C68 C74 126.9(4) . . ?
C70 C69 C68 128.8(4) . . ?
C70 C69 H46 115.6 . . ?
C68 C69 H46 115.6 . . ?
C69 C70 C71 129.3(4) . . ?
C69 C70 H47 115.3 . . ?
C71 C70 H47 115.3 . . ?
C70 C71 C72 130.5(4) . . ?
C70 C71 H48 114.7 . . ?
C72 C71 H48 114.7 . . ?
C71 C72 C73 127.7(4) . . ?
C71 C72 H49 116.2 . . ?
C73 C72 H49 116.2 . . ?
C74 C73 C72 128.5(4) . . ?
C74 C73 H50 115.8 . . ?
C72 C73 H50 115.8 . . ?
C73 C74 C75 124.6(3) . . ?
C73 C74 C68 127.9(3) . . ?
C75 C74 C68 107.5(3) . . ?
C74 C75 C66 107.4(3) . . ?
C74 C75 C76 122.9(3) . . ?
C66 C75 C76 129.7(3) . . ?
C77 C76 C85 106.9(3) . . ?
C77 C76 C75 126.7(3) . . ?
C85 C76 C75 125.6(3) . . ?
C78 C77 C76 126.1(3) . . ?
C78 C77 C83 126.4(3) . . ?
C76 C77 C83 107.4(3) . . ?
C79 C78 C77 128.5(3) . . ?
C79 C78 H51 115.8 . . ?
C77 C78 H51 115.8 . . ?
C78 C79 C80 129.4(4) . . ?
C78 C79 H52 115.3 . . ?
C80 C79 H52 115.3 . . ?
C81 C80 C79 130.1(4) . . ?
C81 C80 H53 115.0 . . ?
C79 C80 H53 115.0 . . ?
C80 C81 C82 128.3(4) . . ?
C80 C81 H54 115.8 . . ?
C82 C81 H54 115.8 . . ?
C81 C82 C83 128.7(4) . . ?
C81 C82 H55 115.6 . . ?
C83 C82 H55 115.6 . . ?
C84 C83 C82 124.9(3) . . ?
C84 C83 C77 106.9(3) . . ?
C82 C83 C77 128.2(3) . . ?
C83 C84 C85 108.2(3) . . ?
C83 C84 H56 125.9 . . ?
C85 C84 H56 125.9 . . ?
C84 C85 C76 110.6(3) . . ?
C84 C85 C86 123.5(3) . . ?
C76 C85 C86 125.9(3) . . ?
N6 C86 C87 119.5(3) . . ?
N6 C86 C85 116.4(3) . . ?
C87 C86 C85 124.1(4) . . ?
C86 C87 C88 119.4(4) . . ?
C86 C87 H57 120.3 . . ?
C88 C87 H57 120.3 . . ?
C89 C88 C87 119.9(4) . . ?
C89 C88 H58 120.0 . . ?
C87 C88 H58 120.0 . . ?
C90 C89 C88 118.5(4) . . ?
C90 C89 H59 120.8 . . ?
C88 C89 H59 120.8 . . ?
N6 C90 C89 121.6(4) . . ?
N6 C90 H60 119.2 . . ?
C89 C90 H60 119.2 . . ?
C96 C91 C92 121.2(5) . . ?
C96 C91 H61 119.4 . . ?
C92 C91 H61 119.4 . . ?
C93 C92 C91 119.2(5) . . ?
C93 C92 H62 120.4 . . ?
C91 C92 H62 120.4 . . ?
C92 C93 C94 121.0(5) . . ?
C92 C93 H63 119.5 . . ?
C94 C93 H63 119.5 . . ?
C93 C94 C95 119.2(4) . . ?
C93 C94 H64 120.4 . . ?
C95 C94 H64 120.4 . . ?
C94 C95 C96 123.6(4) . . ?
C94 C95 H65 118.2 . . ?
C96 C95 H65 118.2 . . ?
C95 C96 C91 115.9(4) . . ?
C95 C96 C97 122.1(4) . . ?
C91 C96 C97 122.0(4) . . ?
C96 C97 H66 109.5 . . ?
C96 C97 H67 109.5 . . ?
H66 C97 H67 109.5 . . ?
C96 C97 H68 109.5 . . ?
H66 C97 H68 109.5 . . ?
H67 C97 H68 109.5 . . ?
C100 C98 C99 120.1(5) 2_565 . ?
C100 C98 H69 120.0 2_565 . ?
C99 C98 H69 120.0 . . ?
C100 C99 C98 118.6(5) . . ?
C100 C99 C101 125.0(6) . . ?
C98 C99 C101 116.4(6) . . ?
C98 C100 C99 121.3(5) 2_565 . ?
C98 C100 H70 119.4 2_565 . ?
C99 C100 H70 119.4 . . ?
C99 C101 H71 109.5 . . ?
C99 C101 H72 109.5 . . ?
H71 C101 H72 109.5 . . ?
C99 C101 H73 109.5 . . ?
H71 C101 H73 109.5 . . ?
H72 C101 H73 109.5 . . ?
F15 B2 F14 105.7(6) . . ?
F15 B2 F13 110.8(6) . . ?
F14 B2 F13 122.3(7) . . ?
F15 B2 F16 108.8(8) . . ?
F14 B2 F16 97.2(6) . . ?
F13 B2 F16 110.7(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -0.9(6) . . . . ?
N1 C1 C2 C3 -0.7(6) . . . . ?
C1 C2 C3 C4 2.0(7) . . . . ?
C2 C3 C4 C5 -1.7(6) . . . . ?
C1 N1 C5 C4 1.2(5) . . . . ?
C1 N1 C5 C6 -179.3(3) . . . . ?
C3 C4 C5 N1 0.1(6) . . . . ?
C3 C4 C5 C6 -179.3(4) . . . . ?
N1 C5 C6 C7 -135.2(4) . . . . ?
C4 C5 C6 C7 44.2(5) . . . . ?
N1 C5 C6 C15 45.9(5) . . . . ?
C4 C5 C6 C15 -134.6(4) . . . . ?
C15 C6 C7 C8 -0.6(4) . . . . ?
C5 C6 C7 C8 -179.6(3) . . . . ?
C6 C7 C8 C9 -178.7(3) . . . . ?
C6 C7 C8 C14 1.3(4) . . . . ?
C7 C8 C9 C10 180.0(4) . . . . ?
C14 C8 C9 C10 0.0(6) . . . . ?
C8 C9 C10 C11 1.8(7) . . . . ?
C9 C10 C11 C12 0.4(7) . . . . ?
C10 C11 C12 C13 -2.1(7) . . . . ?
C11 C12 C13 C14 -0.6(7) . . . . ?
C12 C13 C14 C15 -178.4(4) . . . . ?
C12 C13 C14 C8 4.3(6) . . . . ?
C9 C8 C14 C13 -3.9(6) . . . . ?
C7 C8 C14 C13 176.1(3) . . . . ?
C9 C8 C14 C15 178.4(3) . . . . ?
C7 C8 C14 C15 -1.6(4) . . . . ?
C13 C14 C15 C6 -176.5(3) . . . . ?
C8 C14 C15 C6 1.2(4) . . . . ?
C13 C14 C15 C16 -4.7(6) . . . . ?
C8 C14 C15 C16 173.0(3) . . . . ?
C7 C6 C15 C14 -0.4(4) . . . . ?
C5 C6 C15 C14 178.5(3) . . . . ?
C7 C6 C15 C16 -172.1(3) . . . . ?
C5 C6 C15 C16 6.8(6) . . . . ?
C14 C15 C16 C17 -79.0(5) . . . . ?
C6 C15 C16 C17 91.2(4) . . . . ?
C14 C15 C16 C25 95.0(5) . . . . ?
C6 C15 C16 C25 -94.8(5) . . . . ?
C25 C16 C17 C18 -178.9(3) . . . . ?
C15 C16 C17 C18 -3.8(5) . . . . ?
C25 C16 C17 C23 1.0(4) . . . . ?
C15 C16 C17 C23 176.1(3) . . . . ?
C16 C17 C18 C19 -176.6(3) . . . . ?
C23 C17 C18 C19 3.5(6) . . . . ?
C17 C18 C19 C20 -0.3(6) . . . . ?
C18 C19 C20 C21 -2.9(7) . . . . ?
C19 C20 C21 C22 1.6(7) . . . . ?
C20 C21 C22 C23 1.5(7) . . . . ?
C21 C22 C23 C24 177.7(4) . . . . ?
C21 C22 C23 C17 -1.2(7) . . . . ?
C18 C17 C23 C22 -2.3(6) . . . . ?
C16 C17 C23 C22 177.8(4) . . . . ?
C18 C17 C23 C24 178.7(3) . . . . ?
C16 C17 C23 C24 -1.2(4) . . . . ?
C22 C23 C24 C25 -178.1(3) . . . . ?
C17 C23 C24 C25 1.0(4) . . . . ?
C23 C24 C25 C16 -0.4(4) . . . . ?
C23 C24 C25 C26 177.5(3) . . . . ?
C17 C16 C25 C24 -0.4(4) . . . . ?
C15 C16 C25 C24 -175.3(3) . . . . ?
C17 C16 C25 C26 -178.2(3) . . . . ?
C15 C16 C25 C26 6.9(6) . . . . ?
C30 N2 C26 C27 1.0(5) . . . . ?
C30 N2 C26 C25 -179.6(3) . . . . ?
C24 C25 C26 N2 -133.9(4) . . . . ?
C16 C25 C26 N2 43.6(5) . . . . ?
C24 C25 C26 C27 45.6(6) . . . . ?
C16 C25 C26 C27 -137.0(4) . . . . ?
N2 C26 C27 C28 -1.6(6) . . . . ?
C25 C26 C27 C28 179.0(4) . . . . ?
C26 C27 C28 C29 0.9(6) . . . . ?
C27 C28 C29 C30 0.2(6) . . . . ?
C26 N2 C30 C29 0.2(6) . . . . ?
C28 C29 C30 N2 -0.8(7) . . . . ?
C35 N3 C31 C32 1.9(5) . . . . ?
N3 C31 C32 C33 -3.0(6) . . . . ?
C31 C32 C33 C34 1.1(6) . . . . ?
C32 C33 C34 C35 1.9(6) . . . . ?
C31 N3 C35 C34 1.3(5) . . . . ?
C31 N3 C35 C36 -178.5(3) . . . . ?
C33 C34 C35 N3 -3.1(5) . . . . ?
C33 C34 C35 C36 176.7(3) . . . . ?
N3 C35 C36 C37 -136.4(4) . . . . ?
C34 C35 C36 C37 43.7(5) . . . . ?
N3 C35 C36 C45 42.0(5) . . . . ?
C34 C35 C36 C45 -137.9(4) . . . . ?
C45 C36 C37 C38 -0.9(4) . . . . ?
C35 C36 C37 C38 177.7(3) . . . . ?
C36 C37 C38 C39 -174.5(3) . . . . ?
C36 C37 C38 C44 0.9(4) . . . . ?
C37 C38 C39 C40 177.5(4) . . . . ?
C44 C38 C39 C40 3.0(6) . . . . ?
C38 C39 C40 C41 0.2(7) . . . . ?
C39 C40 C41 C42 -0.2(7) . . . . ?
C40 C41 C42 C43 -2.1(7) . . . . ?
C41 C42 C43 C44 1.5(6) . . . . ?
C42 C43 C44 C45 -177.3(3) . . . . ?
C42 C43 C44 C38 2.6(6) . . . . ?
C39 C38 C44 C43 -5.1(6) . . . . ?
C37 C38 C44 C43 179.5(3) . . . . ?
C39 C38 C44 C45 174.8(3) . . . . ?
C37 C38 C44 C45 -0.5(4) . . . . ?
C43 C44 C45 C36 180.0(3) . . . . ?
C38 C44 C45 C36 0.0(4) . . . . ?
C43 C44 C45 C46 -2.3(5) . . . . ?
C38 C44 C45 C46 177.8(3) . . . . ?
C37 C36 C45 C44 0.5(4) . . . . ?
C35 C36 C45 C44 -178.1(3) . . . . ?
C37 C36 C45 C46 -177.0(3) . . . . ?
C35 C36 C45 C46 4.4(6) . . . . ?
C44 C45 C46 C47 -82.4(5) . . . . ?
C36 C45 C46 C47 94.9(4) . . . . ?
C44 C45 C46 C55 89.9(4) . . . . ?
C36 C45 C46 C55 -92.9(5) . . . . ?
C55 C46 C47 C48 -177.5(3) . . . . ?
C45 C46 C47 C48 -4.1(6) . . . . ?
C55 C46 C47 C53 1.1(4) . . . . ?
C45 C46 C47 C53 174.6(3) . . . . ?
C46 C47 C48 C49 -175.8(3) . . . . ?
C53 C47 C48 C49 5.8(6) . . . . ?
C47 C48 C49 C50 -0.9(6) . . . . ?
C48 C49 C50 C51 -1.8(7) . . . . ?
C49 C50 C51 C52 -0.2(7) . . . . ?
C50 C51 C52 C53 1.2(6) . . . . ?
C51 C52 C53 C54 179.0(4) . . . . ?
C51 C52 C53 C47 2.4(6) . . . . ?
C48 C47 C53 C54 176.2(3) . . . . ?
C46 C47 C53 C54 -2.5(4) . . . . ?
C48 C47 C53 C52 -6.7(6) . . . . ?
C46 C47 C53 C52 174.6(3) . . . . ?
C52 C53 C54 C55 -174.3(3) . . . . ?
C47 C53 C54 C55 2.9(4) . . . . ?
C53 C54 C55 C46 -2.3(4) . . . . ?
C53 C54 C55 C56 176.5(3) . . . . ?
C47 C46 C55 C54 0.6(4) . . . . ?
C45 C46 C55 C54 -172.7(3) . . . . ?
C47 C46 C55 C56 -178.1(3) . . . . ?
C45 C46 C55 C56 8.5(6) . . . . ?
C60 N4 C56 C57 -0.3(5) . . . . ?
C60 N4 C56 C55 179.6(3) . . . . ?
C54 C55 C56 N4 -132.5(4) . . . . ?
C46 C55 C56 N4 46.1(5) . . . . ?
C54 C55 C56 C57 47.5(5) . . . . ?
C46 C55 C56 C57 -133.9(4) . . . . ?
N4 C56 C57 C58 0.0(5) . . . . ?
C55 C56 C57 C58 -179.9(3) . . . . ?
C56 C57 C58 C59 -0.6(6) . . . . ?
C57 C58 C59 C60 1.5(6) . . . . ?
C56 N4 C60 C59 1.3(6) . . . . ?
C58 C59 C60 N4 -1.8(6) . . . . ?
C65 N5 C61 C62 1.1(5) . . . . ?
N5 C61 C62 C63 -1.5(6) . . . . ?
C61 C62 C63 C64 0.4(6) . . . . ?
C62 C63 C64 C65 1.1(6) . . . . ?
C63 C64 C65 N5 -1.5(6) . . . . ?
C63 C64 C65 C66 179.8(3) . . . . ?
C61 N5 C65 C64 0.4(5) . . . . ?
C61 N5 C65 C66 179.2(3) . . . . ?
C64 C65 C66 C67 45.4(5) . . . . ?
N5 C65 C66 C67 -133.3(4) . . . . ?
C64 C65 C66 C75 -133.9(4) . . . . ?
N5 C65 C66 C75 47.4(5) . . . . ?
C75 C66 C67 C68 -1.8(4) . . . . ?
C65 C66 C67 C68 178.8(3) . . . . ?
C66 C67 C68 C69 -174.5(4) . . . . ?
C66 C67 C68 C74 2.9(4) . . . . ?
C67 C68 C69 C70 179.9(4) . . . . ?
C74 C68 C69 C70 3.0(7) . . . . ?
C68 C69 C70 C71 2.1(7) . . . . ?
C69 C70 C71 C72 -0.4(8) . . . . ?
C70 C71 C72 C73 -4.2(7) . . . . ?
C71 C72 C73 C74 2.5(7) . . . . ?
C72 C73 C74 C75 -177.8(4) . . . . ?
C72 C73 C74 C68 4.6(6) . . . . ?
C67 C68 C74 C73 174.9(4) . . . . ?
C69 C68 C74 C73 -7.7(6) . . . . ?
C67 C68 C74 C75 -3.1(4) . . . . ?
C69 C68 C74 C75 174.3(4) . . . . ?
C73 C74 C75 C66 -176.0(3) . . . . ?
C68 C74 C75 C66 2.0(4) . . . . ?
C73 C74 C75 C76 2.3(5) . . . . ?
C68 C74 C75 C76 -179.7(3) . . . . ?
C67 C66 C75 C74 -0.3(4) . . . . ?
C65 C66 C75 C74 179.1(3) . . . . ?
C67 C66 C75 C76 -178.4(3) . . . . ?
C65 C66 C75 C76 1.0(6) . . . . ?
C74 C75 C76 C77 -79.0(5) . . . . ?
C66 C75 C76 C77 98.8(5) . . . . ?
C74 C75 C76 C85 89.2(5) . . . . ?
C66 C75 C76 C85 -93.0(5) . . . . ?
C85 C76 C77 C78 -176.7(3) . . . . ?
C75 C76 C77 C78 -6.7(6) . . . . ?
C85 C76 C77 C83 1.1(4) . . . . ?
C75 C76 C77 C83 171.1(3) . . . . ?
C76 C77 C78 C79 -175.0(4) . . . . ?
C83 C77 C78 C79 7.6(6) . . . . ?
C77 C78 C79 C80 -2.5(7) . . . . ?
C78 C79 C80 C81 -2.7(7) . . . . ?
C79 C80 C81 C82 1.1(7) . . . . ?
C80 C81 C82 C83 2.6(7) . . . . ?
C81 C82 C83 C84 177.4(4) . . . . ?
C81 C82 C83 C77 -0.6(6) . . . . ?
C78 C77 C83 C84 176.1(3) . . . . ?
C76 C77 C83 C84 -1.8(4) . . . . ?
C78 C77 C83 C82 -5.7(6) . . . . ?
C76 C77 C83 C82 176.5(4) . . . . ?
C82 C83 C84 C85 -176.6(3) . . . . ?
C77 C83 C84 C85 1.7(4) . . . . ?
C83 C84 C85 C76 -1.1(4) . . . . ?
C83 C84 C85 C86 178.0(3) . . . . ?
C77 C76 C85 C84 -0.1(4) . . . . ?
C75 C76 C85 C84 -170.2(3) . . . . ?
C77 C76 C85 C86 -179.2(3) . . . . ?
C75 C76 C85 C86 10.7(6) . . . . ?
C90 N6 C86 C87 -0.3(5) . . . . ?
C90 N6 C86 C85 179.7(3) . . . . ?
C84 C85 C86 N6 -130.9(4) . . . . ?
C76 C85 C86 N6 48.1(5) . . . . ?
C84 C85 C86 C87 49.1(5) . . . . ?
C76 C85 C86 C87 -131.9(4) . . . . ?
N6 C86 C87 C88 -0.8(5) . . . . ?
C85 C86 C87 C88 179.2(3) . . . . ?
C86 C87 C88 C89 1.4(6) . . . . ?
C87 C88 C89 C90 -0.9(6) . . . . ?
C86 N6 C90 C89 0.7(6) . . . . ?
C88 C89 C90 N6 -0.1(6) . . . . ?
C96 C91 C92 C93 2.4(8) . . . . ?
C91 C92 C93 C94 -1.6(8) . . . . ?
C92 C93 C94 C95 0.5(8) . . . . ?
C93 C94 C95 C96 -0.2(8) . . . . ?
C94 C95 C96 C91 1.0(7) . . . . ?
C94 C95 C96 C97 -177.8(5) . . . . ?
C92 C91 C96 C95 -2.1(7) . . . . ?
C92 C91 C96 C97 176.8(5) . . . . ?
C100 C98 C99 C100 2.3(9) 2_565 . . . ?
C100 C98 C99 C101 -178.7(6) 2_565 . . . ?
C98 C99 C100 C98 -2.4(9) . . . 2_565 ?
C101 C99 C100 C98 178.8(6) . . . 2_565 ?

_diffrn_measured_fraction_theta_max 0.949
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.949
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.090
