# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items 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_31226h
_database_code_depnum_ccdc_archive 'CCDC 1025770'
_audit_update_record             
;
2014-09-24 deposited with the CCDC.
2014-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C70 H24 F20 N6 S4), 1.82(C6 H14), 1.10(C H2 Cl2) '
_chemical_formula_sum            'C152.05 H75.74 Cl2.21 F40 N12 S8'
_chemical_formula_weight         3165.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   18.9073(16)
_cell_length_b                   20.7452(6)
_cell_length_c                   21.091(2)
_cell_angle_alpha                67.38(2)
_cell_angle_beta                 77.21(2)
_cell_angle_gamma                65.257(13)
_cell_volume                     6917.2(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    7188
_cell_measurement_theta_min      25.1
_cell_measurement_theta_max      68.2

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3195
_exptl_absorpt_coefficient_mu    2.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5647
_exptl_absorpt_correction_T_max  0.8818
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            87882
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         6.64
_diffrn_reflns_theta_max         66.00
_reflns_number_total             23494
_reflns_number_gt                21082
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0928P)²+11.7513P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         23494
_refine_ls_number_parameters     2233
_refine_ls_number_restraints     335
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0639
_refine_ls_wR_factor_ref         0.1805
_refine_ls_wR_factor_gt          0.1763
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.063
_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
C129 C 0.9917(11) 0.4924(5) 0.3279(6) 0.030(3) Uani 0.61 1 d PG A 1
C130 C 0.9745(10) 0.4776(6) 0.3985(7) 0.045(4) Uani 0.61 1 d PG A 1
C131 C 0.9801(7) 0.4056(6) 0.4413(4) 0.043(2) Uani 0.61 1 d PG A 1
C132 C 1.0028(6) 0.3484(5) 0.4136(4) 0.056(4) Uani 0.61 1 d PG A 1
C133 C 1.0199(7) 0.3632(5) 0.3430(4) 0.047(3) Uani 0.61 1 d PG A 1
C134 C 1.0144(9) 0.4352(6) 0.3002(4) 0.035(3) Uani 0.61 1 d PG A 1
F36 F 0.9551(10) 0.5312(7) 0.4218(7) 0.044(2) Uani 0.61 1 d P A 1
F37 F 0.9637(4) 0.3939(3) 0.5083(4) 0.0589(16) Uani 0.61 1 d P A 1
F38 F 1.0081(5) 0.2804(4) 0.4552(4) 0.069(2) Uani 0.61 1 d P A 1
F39 F 1.0421(5) 0.3084(4) 0.3166(4) 0.0654(18) Uani 0.61 1 d P A 1
F40 F 1.0351(10) 0.4460(7) 0.2316(8) 0.052(2) Uani 0.61 1 d P A 1
C207 C 0.9949(18) 0.4929(8) 0.3101(12) 0.037(5) Uani 0.39 1 d PG A 2
C208 C 0.9846(16) 0.4675(11) 0.3816(12) 0.037(4) Uani 0.39 1 d PG A 2
C209 C 0.9960(12) 0.3923(12) 0.4169(8) 0.066(6) Uani 0.39 1 d PG A 2
C210 C 1.0177(10) 0.3425(8) 0.3808(9) 0.074(10) Uani 0.39 1 d PG A 2
C211 C 1.0280(11) 0.3678(10) 0.3093(9) 0.077(8) Uani 0.39 1 d PG A 2
C212 C 1.0166(15) 0.4430(11) 0.2740(8) 0.055(6) Uani 0.39 1 d PG A 2
F41 F 0.9605(18) 0.5095(12) 0.4268(15) 0.082(10) Uani 0.39 1 d P A 2
F42 F 0.9849(7) 0.3629(6) 0.4875(7) 0.088(4) Uani 0.39 1 d P A 2
F43 F 1.0279(7) 0.2669(6) 0.4164(8) 0.102(5) Uani 0.39 1 d P A 2
F44 F 1.0514(8) 0.3177(7) 0.2740(8) 0.099(4) Uani 0.39 1 d P A 2
F45 F 1.0276(18) 0.4657(11) 0.2102(15) 0.083(7) Uani 0.39 1 d P A 2
C115 C 0.7094(10) 1.2170(6) 0.0003(11) 0.024(3) Uani 0.49 1 d PG B 1
C116 C 0.7555(7) 1.2603(9) -0.0234(11) 0.028(3) Uani 0.49 1 d PG B 1
C117 C 0.7251(6) 1.3331(8) -0.0211(9) 0.049(4) Uani 0.49 1 d PG B 1
C118 C 0.6486(6) 1.3627(5) 0.0048(7) 0.045(4) Uani 0.49 1 d PG B 1
C119 C 0.6025(6) 1.3194(7) 0.0285(6) 0.048(4) Uani 0.49 1 d PG B 1
C120 C 0.6329(10) 1.2466(6) 0.0263(9) 0.044(4) Uani 0.49 1 d PG B 1
F26 F 0.8309(8) 1.2304(5) -0.0502(5) 0.026(3) Uani 0.49 1 d P B 1
F27 F 0.7720(7) 1.3707(9) -0.0421(8) 0.063(3) Uani 0.49 1 d P B 1
F28 F 0.6210(6) 1.4338(5) 0.0048(5) 0.074(3) Uani 0.49 1 d P B 1
F29 F 0.5280(5) 1.3536(5) 0.0528(5) 0.064(2) Uani 0.49 1 d P B 1
F30 F 0.5806(15) 1.2145(11) 0.0487(14) 0.051(4) Uani 0.49 1 d P B 1
C217 C 0.7140(10) 1.2267(7) -0.0013(12) 0.049(5) Uani 0.51 1 d PGU B 2
C218 C 0.7698(7) 1.2595(10) -0.0253(12) 0.050(4) Uani 0.51 1 d PGU B 2
C219 C 0.7518(6) 1.3316(9) -0.0248(9) 0.040(3) Uani 0.51 1 d PGU B 2
C220 C 0.6779(6) 1.3708(6) -0.0004(6) 0.040(3) Uani 0.51 1 d PGU B 2
C221 C 0.6221(6) 1.3380(6) 0.0236(5) 0.032(3) Uani 0.51 1 d PGU B 2
C222 C 0.6401(8) 1.2660(6) 0.0231(8) 0.030(2) Uani 0.51 1 d PGU B 2
F46 F 0.5883(14) 1.2330(11) 0.0501(12) 0.045(3) Uani 0.51 1 d P B 2
F47 F 0.5546(5) 1.3735(4) 0.0499(4) 0.058(2) Uani 0.51 1 d P B 2
F48 F 0.6598(5) 1.4410(4) -0.0024(4) 0.063(2) Uani 0.51 1 d P B 2
F49 F 0.8046(6) 1.3651(9) -0.0520(8) 0.055(2) Uani 0.51 1 d P B 2
F50 F 0.8371(10) 1.2259(9) -0.0504(9) 0.070(5) Uani 0.51 1 d P B 2
F1 F 0.39354(11) 0.68242(10) 0.72440(10) 0.0376(5) Uani 1 1 d . . .
F2 F 0.33343(15) 0.61713(13) 0.84802(13) 0.0578(7) Uani 1 1 d . E .
F3 F 0.4185(2) 0.47442(14) 0.92720(12) 0.0756(9) Uani 1 1 d . . .
F4 F 0.56486(18) 0.40168(12) 0.88222(12) 0.0613(7) Uani 1 1 d . E .
F5 F 0.62583(12) 0.46499(11) 0.75883(11) 0.0439(5) Uani 1 1 d . . .
F6 F 0.57867(14) 0.56063(14) 0.38049(14) 0.0584(6) Uani 1 1 d . E .
F7 F 0.61153(15) 0.46119(19) 0.31410(17) 0.0742(9) Uani 1 1 d . . .
F8 F 0.74460(17) 0.33717(18) 0.33509(19) 0.0795(9) Uani 1 1 d . E .
F9 F 0.85093(19) 0.31686(18) 0.4160(2) 0.1015(13) Uani 1 1 d . . .
F10 F 0.82155(17) 0.41764(16) 0.47866(18) 0.0807(10) Uani 1 1 d . E .
F11 F 1.06151(12) 0.82901(13) 0.47052(11) 0.0501(6) Uani 1 1 d . E .
F12 F 1.19636(13) 0.84900(15) 0.41374(14) 0.0652(8) Uani 1 1 d . . .
F13 F 1.20742(13) 0.93480(14) 0.27917(14) 0.0564(6) Uani 1 1 d . E .
F14 F 1.08136(15) 1.00178(14) 0.20294(11) 0.0525(6) Uani 1 1 d . . .
F15 F 0.94745(13) 0.98006(14) 0.25924(11) 0.0502(6) Uani 1 1 d . E .
F16 F 0.68656(11) 1.05341(10) 0.63707(10) 0.0341(4) Uani 1 1 d . . .
F17 F 0.63013(13) 1.18871(11) 0.65570(10) 0.0403(5) Uani 1 1 d . E .
F18 F 0.57200(12) 1.31789(10) 0.54642(11) 0.0368(5) Uani 1 1 d . . .
F19 F 0.58076(12) 1.30967(10) 0.42179(11) 0.0386(5) Uani 1 1 d . E .
F20 F 0.62703(13) 1.17435(11) 0.40449(11) 0.0421(5) Uani 1 1 d . . .
F21 F 0.53277(11) 0.91780(13) -0.00055(10) 0.0413(5) Uani 1 1 d . . .
F22 F 0.44091(13) 0.91752(16) -0.08097(11) 0.0547(6) Uani 1 1 d . F .
F23 F 0.45306(13) 0.98546(17) -0.22029(12) 0.0606(7) Uani 1 1 d . . .
F24 F 0.55734(13) 1.05351(16) -0.27789(11) 0.0572(7) Uani 1 1 d . F .
F25 F 0.65464(12) 1.04900(13) -0.19920(10) 0.0463(5) Uani 1 1 d . . .
F31 F 1.15523(11) 0.71734(12) 0.37769(11) 0.0405(5) Uani 1 1 d . B .
F32 F 1.29108(12) 0.68593(13) 0.42453(11) 0.0426(5) Uani 1 1 d . . .
F33 F 1.42590(10) 0.66196(10) 0.33896(10) 0.0324(4) Uani 1 1 d . B .
F34 F 1.42107(10) 0.67405(11) 0.20890(10) 0.0343(4) Uani 1 1 d . . .
F35 F 1.28489(11) 0.70454(11) 0.16143(10) 0.0374(5) Uani 1 1 d . B .
S1 S 0.57982(4) 0.77950(4) 0.44314(4) 0.02546(17) Uani 1 1 d . E .
S3 S 0.75431(5) 0.63511(4) 0.60685(4) 0.03006(18) Uani 1 1 d . E .
S4 S 0.72484(19) 0.65187(14) 0.81109(7) 0.1422(11) Uani 1 1 d . E .
S5 S 0.73253(4) 0.94946(4) 0.15089(4) 0.02754(18) Uani 1 1 d . F .
S6 S 0.75350(7) 1.05879(5) 0.28280(6) 0.0541(3) Uani 1 1 d . F .
S7 S 0.88790(5) 0.90938(5) -0.03242(4) 0.03133(19) Uani 1 1 d . B .
S8 S 0.90198(9) 0.74124(8) -0.11577(7) 0.0703(4) Uani 1 1 d . B .
S2 S 0.6222(3) 0.8268(3) 0.2207(2) 0.0428(9) Uani 0.636(6) 1 d PU C 1
C66 C 0.5664(15) 0.7361(14) 0.3127(14) 0.052(7) Uani 0.636(6) 1 d PU C 1
H103 H 0.5484 0.7075 0.3554 0.062 Uiso 0.636(6) 1 calc PR C 1
C66A C 0.621(2) 0.822(2) 0.2346(15) 0.037(4) Uani 0.364(6) 1 d PU C 2
H104 H 0.6443 0.8584 0.2139 0.044 Uiso 0.364(6) 1 calc PR C 2
S2A S 0.5616(6) 0.7266(6) 0.3243(6) 0.0353(14) Uani 0.364(6) 1 d PU C 2
C1 C 0.63957(17) 0.99308(16) 0.53216(17) 0.0258(6) Uani 1 1 d . . .
C2 C 0.56418(17) 1.00887(17) 0.57137(17) 0.0265(6) Uani 1 1 d . E .
H1 H 0.5364 1.0507 0.5871 0.032 Uiso 1 1 calc R . .
C3 C 0.54173(18) 0.95154(17) 0.58081(17) 0.0270(7) Uani 1 1 d . . .
H2 H 0.4955 0.9445 0.6055 0.032 Uiso 1 1 calc R E .
C4 C 0.60296(17) 0.90253(16) 0.54545(16) 0.0249(6) Uani 1 1 d . E .
C5 C 0.59664(16) 0.83824(16) 0.53595(16) 0.0239(6) Uani 1 1 d . . .
C6 C 0.57227(17) 0.78703(16) 0.59283(17) 0.0253(6) Uani 1 1 d . E .
C7 C 0.55648(19) 0.78492(18) 0.66440(18) 0.0304(7) Uani 1 1 d . . .
H3 H 0.5566 0.8209 0.6818 0.036 Uiso 1 1 calc R E .
C8 C 0.54166(19) 0.72180(18) 0.70101(17) 0.0299(7) Uani 1 1 d . E .
H4 H 0.5283 0.7051 0.7491 0.036 Uiso 1 1 calc R . .
C9 C 0.55013(17) 0.68439(16) 0.65216(17) 0.0260(6) Uani 1 1 d . . .
C10 C 0.54621(18) 0.61247(17) 0.66790(17) 0.0278(7) Uani 1 1 d . E .
C11 C 0.57364(18) 0.57352(17) 0.62080(17) 0.0277(7) Uani 1 1 d . . .
C12 C 0.56134(19) 0.50911(17) 0.62080(18) 0.0310(7) Uani 1 1 d . E .
H5 H 0.5329 0.4823 0.6558 0.037 Uiso 1 1 calc R . .
C13 C 0.59738(19) 0.49364(18) 0.56245(19) 0.0330(7) Uani 1 1 d . . .
H6 H 0.5967 0.4554 0.5486 0.040 Uiso 1 1 calc R E .
C14 C 0.63705(18) 0.54513(18) 0.52487(18) 0.0310(7) Uani 1 1 d . E .
C15 C 0.68703(19) 0.54815(19) 0.46583(19) 0.0331(7) Uani 1 1 d . . .
C16 C 0.73113(18) 0.59574(18) 0.44276(18) 0.0304(7) Uani 1 1 d . E .
C17 C 0.7668(2) 0.6211(2) 0.37372(19) 0.0361(8) Uani 1 1 d . . .
H7 H 0.7679 0.6071 0.3355 0.043 Uiso 1 1 calc R E .
C18 C 0.79818(19) 0.66859(19) 0.37495(18) 0.0329(7) Uani 1 1 d . E .
H8 H 0.8242 0.6956 0.3373 0.039 Uiso 1 1 calc R . .
C19 C 0.78419(18) 0.67018(17) 0.44550(17) 0.0284(7) Uani 1 1 d . . .
C20 C 0.80525(17) 0.70959(16) 0.47403(17) 0.0268(7) Uani 1 1 d . E .
C21 C 0.85430(17) 0.75266(17) 0.43266(16) 0.0264(7) Uani 1 1 d . . .
C22 C 0.92395(18) 0.72563(17) 0.38868(17) 0.0274(7) Uani 1 1 d . E .
H9 H 0.9399 0.6825 0.3752 0.033 Uiso 1 1 calc R . .
C23 C 0.96062(18) 0.77385(18) 0.37120(17) 0.0287(7) Uani 1 1 d . . .
H10 H 1.0086 0.7707 0.3442 0.034 Uiso 1 1 calc R E .
C24 C 0.91244(17) 0.83175(17) 0.40170(16) 0.0257(6) Uani 1 1 d . E .
C25 C 0.92478(17) 0.89364(17) 0.39882(16) 0.0260(6) Uani 1 1 d . . .
C26 C 0.87118(18) 0.95134(18) 0.42561(17) 0.0280(7) Uani 1 1 d . E .
C27 C 0.87877(19) 1.01678(19) 0.42302(19) 0.0338(8) Uani 1 1 d . . .
H11 H 0.9229 1.0306 0.4040 0.041 Uiso 1 1 calc R E .
C28 C 0.81080(19) 1.05761(19) 0.45304(19) 0.0344(8) Uani 1 1 d . E .
H12 H 0.7998 1.1044 0.4583 0.041 Uiso 1 1 calc R . .
C29 C 0.76096(18) 1.01716(17) 0.47432(17) 0.0283(7) Uani 1 1 d . . .
C30 C 0.68508(18) 1.03617(17) 0.50985(17) 0.0266(7) Uani 1 1 d . E .
C31 C 0.92648(19) 0.61857(18) 0.23685(17) 0.0302(7) Uani 1 1 d . . .
C32 C 0.8670(2) 0.60024(19) 0.22278(18) 0.0323(7) Uani 1 1 d . F .
H13 H 0.8638 0.5520 0.2384 0.039 Uiso 1 1 calc R . .
C33 C 0.8171(2) 0.66484(19) 0.18315(17) 0.0314(7) Uani 1 1 d . . .
H14 H 0.7720 0.6710 0.1651 0.038 Uiso 1 1 calc R F .
C34 C 0.84589(19) 0.72383(18) 0.17328(16) 0.0290(7) Uani 1 1 d . F .
C35 C 0.80405(18) 0.80441(18) 0.14033(17) 0.0286(7) Uani 1 1 d . . .
C36 C 0.76229(19) 0.82849(19) 0.08273(17) 0.0299(7) Uani 1 1 d . F .
C37 C 0.7576(2) 0.7848(2) 0.04434(17) 0.0334(7) Uani 1 1 d . . .
H15 H 0.7818 0.7319 0.0541 0.040 Uiso 1 1 calc R F .
C38 C 0.7116(2) 0.8352(2) -0.00803(18) 0.0354(8) Uani 1 1 d . F .
H16 H 0.6959 0.8243 -0.0413 0.042 Uiso 1 1 calc R . .
C39 C 0.69114(18) 0.9089(2) -0.00347(17) 0.0321(7) Uani 1 1 d . . .
C40 C 0.64940(19) 0.9804(2) -0.05143(17) 0.0336(8) Uani 1 1 d . F .
C41 C 0.65435(18) 1.0472(2) -0.05522(17) 0.0341(8) Uani 1 1 d . . .
C42 C 0.60739(19) 1.1244(2) -0.08990(17) 0.0368(8) Uani 1 1 d . F .
H17 H 0.5672 1.1408 -0.1191 0.044 Uiso 1 1 calc R . .
C43 C 0.63039(19) 1.1698(2) -0.07364(18) 0.0366(8) Uani 1 1 d . . .
H18 H 0.6083 1.2232 -0.0885 0.044 Uiso 1 1 calc R F .
C44 C 0.69454(19) 1.12228(19) -0.02974(17) 0.0321(7) Uani 1 1 d . B .
C45 C 0.73809(19) 1.14191(19) 0.00004(17) 0.0325(7) Uani 1 1 d . . .
C46 C 0.80802(18) 1.08809(18) 0.03304(17) 0.0298(7) Uani 1 1 d . B .
C47 C 0.84776(19) 1.09749(19) 0.07878(17) 0.0318(7) Uani 1 1 d . . .
H19 H 0.8336 1.1410 0.0912 0.038 Uiso 1 1 calc R B .
C48 C 0.90873(18) 1.03199(18) 0.09996(17) 0.0305(7) Uani 1 1 d . B .
H20 H 0.9457 1.0201 0.1307 0.037 Uiso 1 1 calc R . .
C49 C 0.90669(18) 0.98304(17) 0.06640(16) 0.0265(7) Uani 1 1 d . . .
C50 C 0.95516(18) 0.90817(17) 0.07385(16) 0.0273(7) Uani 1 1 d . B .
C51 C 1.01894(18) 0.87266(17) 0.11963(17) 0.0279(7) Uani 1 1 d . . .
C52 C 1.07174(18) 0.90818(18) 0.11934(17) 0.0303(7) Uani 1 1 d . B .
H21 H 1.0685 0.9580 0.0929 0.036 Uiso 1 1 calc R . .
C53 C 1.12574(18) 0.85614(18) 0.16403(18) 0.0298(7) Uani 1 1 d . . .
H22 H 1.1688 0.8617 0.1745 0.036 Uiso 1 1 calc R B .
C54 C 1.10511(18) 0.79009(18) 0.19287(18) 0.0293(7) Uani 1 1 d . B .
C55 C 1.14187(18) 0.72338(18) 0.24269(18) 0.0297(7) Uani 1 1 d . . .
C56 C 1.11741(18) 0.66136(17) 0.27142(18) 0.0294(7) Uani 1 1 d . B .
C57 C 1.15176(19) 0.59099(18) 0.32215(19) 0.0348(8) Uani 1 1 d . . .
H23 H 1.1972 0.5756 0.3448 0.042 Uiso 1 1 calc R B .
C58 C 1.1074(2) 0.54916(18) 0.3325(2) 0.0388(8) Uani 1 1 d . B .
H24 H 1.1167 0.4996 0.3637 0.047 Uiso 1 1 calc R . .
C59 C 1.04553(19) 0.59261(17) 0.28856(18) 0.0318(7) Uani 1 1 d . . .
C60 C 0.98698(19) 0.57185(18) 0.27916(19) 0.0321(7) Uani 1 1 d . A .
C61 C 0.61252(16) 0.83366(16) 0.46724(16) 0.0241(6) Uani 1 1 d . E .
C62 C 0.64647(18) 0.87458(17) 0.40958(17) 0.0284(7) Uani 1 1 d . . .
H25 H 0.6680 0.9077 0.4114 0.034 Uiso 1 1 calc R E .
C63 C 0.64625(18) 0.86279(18) 0.34857(17) 0.0298(7) Uani 1 1 d . E .
H26 H 0.6681 0.8866 0.3054 0.036 Uiso 1 1 calc R . .
C64 C 0.61131(17) 0.81335(17) 0.35735(17) 0.0267(7) Uani 1 1 d . . .
C65 C 0.59906(18) 0.79005(18) 0.30569(18) 0.0301(7) Uani 1 1 d . C .
C67 C 0.5643(2) 0.7306(3) 0.2471(2) 0.0485(10) Uani 1 1 d . . .
H28 H 0.5452 0.6982 0.2404 0.058 Uiso 1 1 calc R C 1
C68 C 0.5936(2) 0.7783(3) 0.1972(2) 0.0511(11) Uani 1 1 d . C .
H29 H 0.5970 0.7828 0.1502 0.061 Uiso 1 1 calc R D 1
C69 C 0.5120(2) 0.57702(17) 0.73622(17) 0.0292(7) Uani 1 1 d . . .
C70 C 0.4379(2) 0.61337(18) 0.76241(18) 0.0331(7) Uani 1 1 d . E .
C71 C 0.4059(2) 0.5800(2) 0.8260(2) 0.0422(9) Uani 1 1 d . . .
C72 C 0.4484(3) 0.5083(2) 0.8660(2) 0.0513(11) Uani 1 1 d . E .
C73 C 0.5222(3) 0.47082(19) 0.84228(19) 0.0449(10) Uani 1 1 d . . .
C74 C 0.5530(2) 0.50448(19) 0.77871(19) 0.0366(8) Uani 1 1 d . E .
C75 C 0.7002(2) 0.4942(2) 0.4295(2) 0.0377(8) Uani 1 1 d . E .
C76 C 0.6475(2) 0.5026(2) 0.3884(2) 0.0422(9) Uani 1 1 d . . .
C77 C 0.6629(2) 0.4504(3) 0.3564(2) 0.0496(10) Uani 1 1 d . E .
C78 C 0.7309(3) 0.3876(3) 0.3653(3) 0.0574(12) Uani 1 1 d . . .
C79 C 0.7840(3) 0.3779(3) 0.4067(3) 0.0622(13) Uani 1 1 d . E .
C80 C 0.7683(2) 0.4303(2) 0.4378(2) 0.0507(10) Uani 1 1 d . . .
C81 C 0.78698(17) 0.70416(17) 0.54599(17) 0.0275(7) Uani 1 1 d . . .
C82 C 0.7970(2) 0.7456(2) 0.57943(18) 0.0338(7) Uani 1 1 d . E .
H30 H 0.8140 0.7864 0.5557 0.041 Uiso 1 1 calc R . .
C83 C 0.7799(2) 0.7223(2) 0.65091(19) 0.0384(8) Uani 1 1 d . . .
H31 H 0.7836 0.7459 0.6801 0.046 Uiso 1 1 calc R E .
C84 C 0.7572(2) 0.66175(19) 0.67429(18) 0.0338(7) Uani 1 1 d . E .
C85 C 0.7353(2) 0.6214(2) 0.74398(19) 0.0435(9) Uani 1 1 d . . .
C86 C 0.7158(3) 0.5599(2) 0.7669(2) 0.0479(10) Uani 1 1 d . E .
H32 H 0.7170 0.5345 0.7374 0.057 Uiso 1 1 calc R . .
C87 C 0.6937(3) 0.5367(3) 0.8376(2) 0.0661(14) Uani 1 1 d . . .
H33 H 0.6789 0.4944 0.8607 0.079 Uiso 1 1 calc R E .
C88 C 0.6960(6) 0.5801(5) 0.8677(3) 0.124(3) Uani 1 1 d . E .
H34 H 0.6832 0.5729 0.9155 0.148 Uiso 1 1 calc R . .
C89 C 1.00091(18) 0.90294(17) 0.36637(17) 0.0278(7) Uani 1 1 d . E .
C90 C 1.0083(2) 0.9466(2) 0.29834(18) 0.0345(7) Uani 1 1 d . . .
C91 C 1.0771(2) 0.9579(2) 0.26853(18) 0.0377(8) Uani 1 1 d . E .
C92 C 1.1407(2) 0.9243(2) 0.3074(2) 0.0402(9) Uani 1 1 d . . .
C93 C 1.1349(2) 0.8811(2) 0.3753(2) 0.0405(9) Uani 1 1 d . E .
C94 C 1.06522(19) 0.87102(19) 0.40430(18) 0.0339(7) Uani 1 1 d . . .
C95 C 0.65477(17) 1.11008(17) 0.52143(17) 0.0257(6) Uani 1 1 d . . .
C96 C 0.62808(18) 1.17675(18) 0.46711(17) 0.0293(7) Uani 1 1 d . E .
C97 C 0.60285(18) 1.24583(17) 0.47514(17) 0.0274(7) Uani 1 1 d . . .
C98 C 0.60092(18) 1.24989(17) 0.53887(18) 0.0282(7) Uani 1 1 d . E .
C99 C 0.62823(19) 1.18494(18) 0.59431(17) 0.0288(7) Uani 1 1 d . . .
C100 C 0.65595(18) 1.11588(17) 0.58412(17) 0.0272(7) Uani 1 1 d . E .
C101 C 0.80084(18) 0.85726(17) 0.17138(16) 0.0270(7) Uani 1 1 d . F .
C102 C 0.84379(19) 0.84361(17) 0.22365(17) 0.0299(7) Uani 1 1 d . . .
H35 H 0.8840 0.7966 0.2425 0.036 Uiso 1 1 calc R F .
C103 C 0.82312(19) 0.90453(18) 0.24632(17) 0.0309(7) Uani 1 1 d . F .
H36 H 0.8479 0.9032 0.2816 0.037 Uiso 1 1 calc R . .
C104 C 0.76286(18) 0.96697(18) 0.21209(16) 0.0274(7) Uani 1 1 d . . .
C105 C 0.72566(18) 1.03979(18) 0.22133(17) 0.0307(7) Uani 1 1 d . F .
C106 C 0.6684(2) 1.1025(2) 0.18465(19) 0.0379(8) Uani 1 1 d . . .
H37 H 0.6454 1.1038 0.1482 0.046 Uiso 1 1 calc R F .
C107 C 0.6469(2) 1.1649(2) 0.2065(2) 0.0460(10) Uani 1 1 d . F .
H38 H 0.6079 1.2124 0.1865 0.055 Uiso 1 1 calc R . .
C108 C 0.6877(3) 1.1499(2) 0.2589(2) 0.0551(11) Uani 1 1 d . . .
H39 H 0.6808 1.1855 0.2799 0.066 Uiso 1 1 calc R F .
C109 C 0.59752(19) 0.9831(2) -0.09646(18) 0.0364(8) Uani 1 1 d . . .
C110 C 0.5419(2) 0.9500(2) -0.06907(18) 0.0389(9) Uani 1 1 d . F .
C111 C 0.4928(2) 0.9512(3) -0.10970(19) 0.0447(10) Uani 1 1 d . . .
C112 C 0.4990(2) 0.9852(3) -0.17996(19) 0.0476(10) Uani 1 1 d . F .
C113 C 0.5525(2) 1.0194(3) -0.20916(18) 0.0459(10) Uani 1 1 d . . .
C114 C 0.6012(2) 1.0177(2) -0.16817(18) 0.0415(9) Uani 1 1 d . F .
C121 C 0.94659(18) 0.86633(18) 0.03665(17) 0.0294(7) Uani 1 1 d . . .
C122 C 0.9856(2) 0.79009(19) 0.04521(19) 0.0346(8) Uani 1 1 d . B .
H40 H 1.0210 0.7564 0.0799 0.042 Uiso 1 1 calc R . .
C123 C 0.9677(2) 0.7679(2) -0.0023(2) 0.0390(8) Uani 1 1 d . . .
H41 H 0.9893 0.7176 -0.0026 0.047 Uiso 1 1 calc R B .
C124 C 0.9157(2) 0.8261(2) -0.04832(18) 0.0354(8) Uani 1 1 d . B .
C125 C 0.8821(2) 0.8250(2) -0.1031(2) 0.0425(9) Uani 1 1 d . . .
C126 C 0.8297(2) 0.8839(2) -0.14918(19) 0.0433(9) Uani 1 1 d . B .
H42 H 0.8111 0.9346 -0.1507 0.052 Uiso 1 1 calc R . .
C127 C 0.8065(3) 0.8611(3) -0.1936(3) 0.0683(14) Uani 1 1 d . . .
H43 H 0.7709 0.8946 -0.2282 0.082 Uiso 1 1 calc R B .
C128 C 0.8406(4) 0.7862(4) -0.1815(3) 0.0861(18) Uani 1 1 d . B .
H44 H 0.8317 0.7611 -0.2066 0.103 Uiso 1 1 calc R . .
C135 C 1.21555(18) 0.71256(16) 0.26773(17) 0.0276(7) Uani 1 1 d . B .
C136 C 1.28427(19) 0.70237(17) 0.22578(17) 0.0286(7) Uani 1 1 d . . .
C137 C 1.35461(18) 0.68656(17) 0.24958(17) 0.0273(7) Uani 1 1 d . B .
C138 C 1.35693(18) 0.68114(17) 0.31572(17) 0.0273(7) Uani 1 1 d . . .
C139 C 1.2896(2) 0.69198(18) 0.35892(18) 0.0314(7) Uani 1 1 d . B .
C140 C 1.21979(18) 0.70780(18) 0.33428(18) 0.0307(7) Uani 1 1 d . . .
C147 C 0.0863(7) 0.5480(7) 0.0796(6) 0.178(5) Uani 1 1 d . . .
H48 H 0.1272 0.5219 0.1122 0.268 Uiso 1 1 calc R . .
H49 H 0.0375 0.5754 0.1013 0.268 Uiso 1 1 calc R . .
H50 H 0.1022 0.5835 0.0385 0.268 Uiso 1 1 calc R . .
C148 C 0.0732(7) 0.4865(7) 0.0573(6) 0.175(5) Uani 1 1 d . . .
H51 H 0.1220 0.4591 0.0346 0.210 Uiso 1 1 calc R . .
H52 H 0.0586 0.4496 0.0987 0.210 Uiso 1 1 calc R . .
C149 C 0.0117(7) 0.5263(6) 0.0107(5) 0.146(4) Uani 1 1 d . . .
H53 H 0.0286 0.5609 -0.0314 0.176 Uiso 1 1 calc R . .
H54 H -0.0350 0.5572 0.0327 0.176 Uiso 1 1 calc R . .
N1 N 0.66065(14) 0.92705(14) 0.51733(14) 0.0265(6) Uani 1 1 d . E 1
N2 N 0.56726(15) 0.72502(14) 0.58787(14) 0.0265(6) Uani 1 1 d . E 1
N3 N 0.61842(15) 0.59278(15) 0.56174(14) 0.0294(6) Uani 1 1 d . E 1
H45 H 0.6335 0.6310 0.5489 0.035 Uiso 1 1 calc R E 1
N4 N 0.74223(15) 0.62569(14) 0.48470(14) 0.0286(6) Uani 1 1 d . E 1
N5 N 0.84719(14) 0.81652(14) 0.43861(14) 0.0264(6) Uani 1 1 d . E 1
N6 N 0.79901(14) 0.95309(14) 0.45696(14) 0.0269(6) Uani 1 1 d . E 1
H46 H 0.7800 0.9184 0.4647 0.032 Uiso 1 1 calc R E 1
N7 N 0.91154(16) 0.69524(15) 0.20440(14) 0.0292(6) Uani 1 1 d . F 1
N8 N 0.72148(15) 0.90328(16) 0.05155(14) 0.0307(6) Uani 1 1 d . F 1
N9 N 0.70645(15) 1.05023(16) -0.02159(14) 0.0323(6) Uani 1 1 d . B 1
H98 H 0.7432 1.0104 0.0024 0.039 Uiso 1 1 calc R B 1
N10 N 0.84430(15) 1.01961(14) 0.02625(13) 0.0274(6) Uani 1 1 d . B 1
N11 N 1.03916(15) 0.80261(14) 0.16345(14) 0.0289(6) Uani 1 1 d . B 1
N12 N 1.05317(15) 0.66047(14) 0.25282(15) 0.0297(6) Uani 1 1 d . B 1
H47 H 1.0214 0.6980 0.2224 0.036 Uiso 1 1 calc R B 1
C150 C 0.9059(8) 0.1800(7) 0.1785(7) 0.039(3) Uiso 0.352(3) 1 d P G 2
H96 H 0.9554 0.1626 0.1510 0.046 Uiso 0.352(3) 1 calc PR G 2
H97 H 0.8810 0.1427 0.1915 0.046 Uiso 0.352(3) 1 calc PR G 2
Cl1 Cl 0.9261(7) 0.1855(6) 0.2534(5) 0.169(5) Uani 0.352(3) 1 d P G 2
Cl2 Cl 0.8493(3) 0.2600(2) 0.1325(3) 0.0880(15) Uani 0.352(3) 1 d P G 2
C152 C 0.0848(9) 0.1259(7) 0.3791(7) 0.063(4) Uani 0.352(3) 1 d P G 2
H57 H 0.0660 0.1562 0.3325 0.075 Uiso 0.352(3) 1 calc PR G 2
H58 H 0.0543 0.1564 0.4093 0.075 Uiso 0.352(3) 1 calc PR G 2
Cl5 Cl 0.1728(2) 0.11919(18) 0.37437(15) 0.0557(10) Uani 0.352(3) 1 d P G 2
Cl6 Cl 0.0589(3) 0.0515(2) 0.4060(3) 0.0886(16) Uani 0.352(3) 1 d P G 2
C201 C 0.8486(13) 0.2236(16) 0.1657(13) 0.111(7) Uani 0.3238(16) 1 d PDU G -1
H59 H 0.8552 0.2490 0.1161 0.167 Uiso 0.3238(16) 1 calc PR G -1
H60 H 0.8109 0.2601 0.1874 0.167 Uiso 0.3238(16) 1 calc PR G -1
H61 H 0.8295 0.1838 0.1735 0.167 Uiso 0.3238(16) 1 calc PR G -1
C202 C 0.9124(10) 0.1957(12) 0.1912(8) 0.071(4) Uani 0.3238(16) 1 d PDU G -1
H62 H 0.9279 0.2397 0.1767 0.085 Uiso 0.3238(16) 1 calc PR G -1
H63 H 0.9468 0.1654 0.1619 0.085 Uiso 0.3238(16) 1 calc PR G -1
C203 C 0.9421(9) 0.1565(7) 0.2504(7) 0.034(3) Uani 0.3238(16) 1 d PDU G -1
H64 H 0.8937 0.1630 0.2814 0.041 Uiso 0.3238(16) 1 calc PR G -1
H65 H 0.9583 0.1051 0.2489 0.041 Uiso 0.3238(16) 1 calc PR G -1
C204 C 0.9881(7) 0.1452(8) 0.2892(5) 0.055(3) Uani 0.3238(16) 1 d PDU G -1
H66 H 1.0216 0.1710 0.2558 0.066 Uiso 0.3238(16) 1 calc PR G -1
H67 H 1.0190 0.0912 0.2962 0.066 Uiso 0.3238(16) 1 calc PR G -1
C205 C 1.0011(8) 0.1490(6) 0.3455(6) 0.050(3) Uani 0.3238(16) 1 d PDU G -1
H68 H 0.9544 0.1478 0.3776 0.061 Uiso 0.3238(16) 1 calc PR G -1
H69 H 1.0025 0.1995 0.3337 0.061 Uiso 0.3238(16) 1 calc PR G -1
C206 C 1.0634(8) 0.0998(8) 0.3820(8) 0.064(4) Uani 0.3238(16) 1 d PDU G -1
H70 H 1.0625 0.1146 0.4212 0.096 Uiso 0.3238(16) 1 calc PR G -1
H71 H 1.1115 0.0996 0.3525 0.096 Uiso 0.3238(16) 1 calc PR G -1
H72 H 1.0617 0.0493 0.3990 0.096 Uiso 0.3238(16) 1 calc PR G -1
C300 C 0.3532(8) 0.1742(8) 0.1829(8) 0.038(4) Uani 0.240(3) 1 d PD H 1
H105 H 0.3058 0.2206 0.1727 0.045 Uiso 0.240(3) 1 calc PR H 1
H106 H 0.3538 0.1435 0.1566 0.045 Uiso 0.240(3) 1 calc PR H 1
Cl3 Cl 0.4373(3) 0.1984(3) 0.1564(3) 0.0551(16) Uani 0.240(3) 1 d PD H 1
Cl4 Cl 0.3498(3) 0.1238(3) 0.2712(3) 0.0346(11) Uani 0.240(3) 1 d PD H 1
C400 C 0.4215(13) 0.1945(13) 0.1815(8) 0.025(6) Uiso 0.160(3) 1 d PD H 2
H107 H 0.4185 0.2367 0.1945 0.030 Uiso 0.160(3) 1 calc PR H 2
H108 H 0.4769 0.1599 0.1816 0.030 Uiso 0.160(3) 1 calc PR H 2
Cl8 Cl 0.3651(5) 0.1455(5) 0.2447(5) 0.0385(18) Uani 0.160(3) 1 d PD H 2
Cl7 Cl 0.3915(4) 0.2297(4) 0.0988(3) 0.052(2) Uani 0.160(3) 1 d PD H 2
C141 C 0.7051(6) 0.6690(5) -0.0171(5) 0.054(3) Uani 0.456(9) 1 d PDU I 1
H109 H 0.6798 0.7030 -0.0599 0.080 Uiso 0.456(9) 1 calc PR I 1
H110 H 0.7376 0.6197 -0.0221 0.080 Uiso 0.456(9) 1 calc PR I 1
H111 H 0.7378 0.6898 -0.0074 0.080 Uiso 0.456(9) 1 calc PR I 1
C142 C 0.6445(8) 0.6604(9) 0.0406(7) 0.124(5) Uani 0.456(9) 1 d PDU I 1
H112 H 0.6098 0.6427 0.0284 0.149 Uiso 0.456(9) 1 calc PR I 1
H113 H 0.6122 0.7107 0.0447 0.149 Uiso 0.456(9) 1 calc PR I 1
C143 C 0.6736(8) 0.6081(7) 0.1095(7) 0.116(4) Uani 0.456(9) 1 d PDU I 1
H114 H 0.6341 0.5854 0.1337 0.139 Uiso 0.456(9) 1 calc PR I 1
H115 H 0.6722 0.6399 0.1351 0.139 Uiso 0.456(9) 1 calc PR I 1
C243 C 0.6672(12) 0.5983(13) 0.1384(11) 0.196(7) Uani 0.544(9) 1 d PDU I 2
H116 H 0.6776 0.6153 0.1720 0.235 Uiso 0.544(9) 1 calc PR I 2
H117 H 0.6413 0.5623 0.1663 0.235 Uiso 0.544(9) 1 calc PR I 2
C242 C 0.5926(7) 0.6743(6) 0.0971(6) 0.087(3) Uani 0.544(9) 1 d PDU I 2
H118 H 0.5464 0.6597 0.1132 0.104 Uiso 0.544(9) 1 calc PR I 2
H119 H 0.5839 0.7130 0.1175 0.104 Uiso 0.544(9) 1 calc PR I 2
C241 C 0.5853(7) 0.7149(8) 0.0234(8) 0.115(5) Uani 0.544(9) 1 d PDU I 2
H129 H 0.5345 0.7566 0.0162 0.173 Uiso 0.544(9) 1 calc PR I 2
H130 H 0.5893 0.6807 0.0001 0.173 Uiso 0.544(9) 1 calc PR I 2
H131 H 0.6271 0.7348 0.0045 0.173 Uiso 0.544(9) 1 calc PR I 2
C144 C 0.7521(6) 0.5442(5) 0.1193(6) 0.166(4) Uani 1 1 d DU . .
H120 H 0.7570 0.5167 0.0883 0.199 Uiso 0.456(9) 1 calc PR I 1
H121 H 0.7921 0.5674 0.1018 0.199 Uiso 0.456(9) 1 calc PR I 1
H122 H 0.7502 0.5213 0.0867 0.199 Uiso 0.544(9) 1 calc PR I 2
H123 H 0.7883 0.5716 0.0993 0.199 Uiso 0.544(9) 1 calc PR I 2
C145 C 0.7753(5) 0.4869(5) 0.1875(5) 0.144(3) Uani 1 1 d DU I .
H124 H 0.7397 0.4589 0.2027 0.172 Uiso 1 1 calc R . .
H125 H 0.7649 0.5141 0.2202 0.172 Uiso 1 1 calc R . .
C146 C 0.8658(5) 0.4237(5) 0.1964(6) 0.151(4) Uani 1 1 d DU . .
H126 H 0.8707 0.3897 0.2441 0.227 Uiso 1 1 calc R I .
H127 H 0.9025 0.4495 0.1848 0.227 Uiso 1 1 calc R . .
H128 H 0.8777 0.3948 0.1654 0.227 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
C129 C130 1.3900 . ?
C129 C134 1.3900 . ?
C129 C60 1.547(9) . ?
C130 F36 1.270(17) . ?
C130 C131 1.3900 . ?
C131 F37 1.325(11) . ?
C131 C132 1.3900 . ?
C132 F38 1.318(10) . ?
C132 C133 1.3900 . ?
C133 F39 1.328(11) . ?
C133 C134 1.3900 . ?
C134 F40 1.368(19) . ?
C207 C208 1.3900 . ?
C207 C212 1.3900 . ?
C207 C60 1.465(15) . ?
C208 C209 1.3900 . ?
C208 F41 1.41(3) . ?
C209 F42 1.38(2) . ?
C209 C210 1.3900 . ?
C210 C211 1.3900 . ?
C210 F43 1.401(17) . ?
C211 F44 1.377(19) . ?
C211 C212 1.3900 . ?
C212 F45 1.24(3) . ?
C115 C116 1.3900 . ?
C115 C120 1.3900 . ?
C115 C45 1.421(9) . ?
C116 F26 1.382(18) . ?
C116 C117 1.3900 . ?
C117 F27 1.316(16) . ?
C117 C118 1.3900 . ?
C118 F28 1.342(12) . ?
C118 C119 1.3900 . ?
C119 F29 1.369(14) . ?
C119 C120 1.3900 . ?
C120 F30 1.32(2) . ?
C217 C218 1.3900 . ?
C217 C222 1.3900 . ?
C217 C45 1.613(10) . ?
C218 F50 1.28(2) . ?
C218 C219 1.3900 . ?
C219 F49 1.354(16) . ?
C219 C220 1.3900 . ?
C220 F48 1.334(13) . ?
C220 C221 1.3900 . ?
C221 F47 1.301(13) . ?
C221 C222 1.3900 . ?
C222 F46 1.33(2) . ?
F1 C70 1.344(4) . ?
F2 C71 1.340(5) . ?
F3 C72 1.339(4) . ?
F4 C73 1.349(4) . ?
F5 C74 1.344(4) . ?
F6 C76 1.341(4) . ?
F7 C77 1.355(5) . ?
F8 C78 1.335(5) . ?
F9 C79 1.349(5) . ?
F10 C80 1.347(5) . ?
F11 C94 1.337(4) . ?
F12 C93 1.344(4) . ?
F13 C92 1.338(4) . ?
F14 C91 1.339(4) . ?
F15 C90 1.340(4) . ?
F16 C100 1.344(4) . ?
F17 C99 1.336(4) . ?
F18 C98 1.343(4) . ?
F19 C97 1.339(4) . ?
F20 C96 1.345(4) . ?
F21 C110 1.345(4) . ?
F22 C111 1.342(4) . ?
F23 C112 1.342(4) . ?
F24 C113 1.348(4) . ?
F25 C114 1.341(4) . ?
F31 C140 1.345(4) . ?
F32 C139 1.346(4) . ?
F33 C138 1.341(4) . ?
F34 C137 1.343(4) . ?
F35 C136 1.338(4) . ?
S1 C64 1.737(3) . ?
S1 C61 1.750(3) . ?
S3 C84 1.731(4) . ?
S3 C81 1.748(3) . ?
S4 C85 1.704(4) . ?
S4 C88 1.723(6) . ?
S5 C104 1.729(3) . ?
S5 C101 1.748(3) . ?
S6 C108 1.718(4) . ?
S6 C105 1.727(4) . ?
S7 C124 1.727(4) . ?
S7 C121 1.743(3) . ?
S8 C128 1.718(6) . ?
S8 C125 1.732(4) . ?
S2 C68 1.585(8) . ?
S2 C65 1.694(5) . ?
C66 C65 1.44(2) . ?
C66 C67 1.44(3) . ?
C66 H103 0.9500 . ?
C66A C65 1.43(3) . ?
C66A C68 1.68(4) . ?
C66A H104 0.9500 . ?
S2A C67 1.587(11) . ?
S2A C65 1.628(10) . ?
C1 C30 1.379(4) . ?
C1 N1 1.397(4) . ?
C1 C2 1.456(4) . ?
C2 C3 1.356(4) . ?
C2 H1 0.9500 . ?
C3 C4 1.465(4) . ?
C3 H2 0.9500 . ?
C4 N1 1.321(4) . ?
C4 C5 1.478(4) . ?
C5 C6 1.402(4) . ?
C5 C61 1.445(5) . ?
C6 N2 1.373(4) . ?
C6 C7 1.460(5) . ?
C7 C8 1.350(5) . ?
C7 H3 0.9500 . ?
C8 C9 1.458(5) . ?
C8 H4 0.9500 . ?
C9 N2 1.345(4) . ?
C9 C10 1.429(4) . ?
C10 C11 1.395(5) . ?
C10 C69 1.485(5) . ?
C11 N3 1.364(4) . ?
C11 C12 1.449(4) . ?
C12 C13 1.353(5) . ?
C12 H5 0.9500 . ?
C13 C14 1.445(5) . ?
C13 H6 0.9500 . ?
C14 N3 1.373(4) . ?
C14 C15 1.384(5) . ?
C15 C16 1.431(5) . ?
C15 C75 1.498(5) . ?
C16 N4 1.352(4) . ?
C16 C17 1.458(5) . ?
C17 C18 1.357(5) . ?
C17 H7 0.9500 . ?
C18 C19 1.463(5) . ?
C18 H8 0.9500 . ?
C19 N4 1.379(4) . ?
C19 C20 1.395(5) . ?
C20 C81 1.451(5) . ?
C20 C21 1.468(4) . ?
C21 N5 1.327(4) . ?
C21 C22 1.466(4) . ?
C22 C23 1.342(5) . ?
C22 H9 0.9500 . ?
C23 C24 1.451(4) . ?
C23 H10 0.9500 . ?
C24 C25 1.375(5) . ?
C24 N5 1.393(4) . ?
C25 C26 1.425(5) . ?
C25 C89 1.507(4) . ?
C26 N6 1.370(4) . ?
C26 C27 1.403(5) . ?
C27 C28 1.382(5) . ?
C27 H11 0.9500 . ?
C28 C29 1.407(5) . ?
C28 H12 0.9500 . ?
C29 N6 1.370(4) . ?
C29 C30 1.433(4) . ?
C30 C95 1.493(4) . ?
C31 C60 1.379(5) . ?
C31 N7 1.396(4) . ?
C31 C32 1.446(5) . ?
C32 C33 1.347(5) . ?
C32 H13 0.9500 . ?
C33 C34 1.466(4) . ?
C33 H14 0.9500 . ?
C34 N7 1.330(4) . ?
C34 C35 1.465(5) . ?
C35 C36 1.406(5) . ?
C35 C101 1.454(5) . ?
C36 N8 1.368(4) . ?
C36 C37 1.466(5) . ?
C37 C38 1.358(5) . ?
C37 H15 0.9500 . ?
C38 C39 1.448(5) . ?
C38 H16 0.9500 . ?
C39 N8 1.350(4) . ?
C39 C40 1.437(5) . ?
C40 C41 1.398(5) . ?
C40 C109 1.481(5) . ?
C41 N9 1.368(4) . ?
C41 C42 1.444(5) . ?
C42 C43 1.360(6) . ?
C42 H17 0.9500 . ?
C43 C44 1.447(5) . ?
C43 H18 0.9500 . ?
C44 N9 1.361(5) . ?
C44 C45 1.394(5) . ?
C45 C46 1.433(5) . ?
C46 N10 1.344(4) . ?
C46 C47 1.457(5) . ?
C47 C48 1.351(5) . ?
C47 H19 0.9500 . ?
C48 C49 1.460(5) . ?
C48 H20 0.9500 . ?
C49 N10 1.372(4) . ?
C49 C50 1.401(5) . ?
C50 C121 1.447(5) . ?
C50 C51 1.468(4) . ?
C51 N11 1.331(4) . ?
C51 C52 1.466(5) . ?
C52 C53 1.348(5) . ?
C52 H21 0.9500 . ?
C53 C54 1.449(4) . ?
C53 H22 0.9500 . ?
C54 C55 1.379(5) . ?
C54 N11 1.398(4) . ?
C55 C56 1.418(5) . ?
C55 C135 1.497(4) . ?
C56 N12 1.366(4) . ?
C56 C57 1.418(5) . ?
C57 C58 1.374(5) . ?
C57 H23 0.9500 . ?
C58 C59 1.411(5) . ?
C58 H24 0.9500 . ?
C59 N12 1.370(4) . ?
C59 C60 1.418(5) . ?
C61 C62 1.389(4) . ?
C62 C63 1.400(5) . ?
C62 H25 0.9500 . ?
C63 C64 1.375(5) . ?
C63 H26 0.9500 . ?
C64 C65 1.444(5) . ?
C67 C68 1.338(6) . ?
C67 H28 0.9500 . ?
C68 H29 0.9500 . ?
C69 C70 1.389(5) . ?
C69 C74 1.401(5) . ?
C70 C71 1.387(5) . ?
C71 C72 1.379(6) . ?
C72 C73 1.373(6) . ?
C73 C74 1.378(5) . ?
C75 C76 1.378(5) . ?
C75 C80 1.393(5) . ?
C76 C77 1.388(6) . ?
C77 C78 1.379(6) . ?
C78 C79 1.377(7) . ?
C79 C80 1.374(6) . ?
C81 C82 1.391(5) . ?
C82 C83 1.402(5) . ?
C82 H30 0.9500 . ?
C83 C84 1.374(5) . ?
C83 H31 0.9500 . ?
C84 C85 1.452(5) . ?
C85 C86 1.354(6) . ?
C86 C87 1.403(6) . ?
C86 H32 0.9500 . ?
C87 C88 1.305(8) . ?
C87 H33 0.9500 . ?
C88 H34 0.9500 . ?
C89 C94 1.381(5) . ?
C89 C90 1.384(5) . ?
C90 C91 1.387(5) . ?
C91 C92 1.378(6) . ?
C92 C93 1.375(5) . ?
C93 C94 1.388(5) . ?
C95 C100 1.379(5) . ?
C95 C96 1.390(5) . ?
C96 C97 1.374(4) . ?
C97 C98 1.370(5) . ?
C98 C99 1.387(5) . ?
C99 C100 1.390(4) . ?
C101 C102 1.385(5) . ?
C102 C103 1.395(5) . ?
C102 H35 0.9500 . ?
C103 C104 1.381(4) . ?
C103 H36 0.9500 . ?
C104 C105 1.446(5) . ?
C105 C106 1.372(5) . ?
C106 C107 1.410(6) . ?
C106 H37 0.9500 . ?
C107 C108 1.351(6) . ?
C107 H38 0.9500 . ?
C108 H39 0.9500 . ?
C109 C110 1.393(5) . ?
C109 C114 1.403(5) . ?
C110 C111 1.383(5) . ?
C111 C112 1.377(5) . ?
C112 C113 1.376(6) . ?
C113 C114 1.378(5) . ?
C121 C122 1.393(5) . ?
C122 C123 1.402(5) . ?
C122 H40 0.9500 . ?
C123 C124 1.376(5) . ?
C123 H41 0.9500 . ?
C124 C125 1.447(5) . ?
C125 C126 1.385(6) . ?
C126 C127 1.411(6) . ?
C126 H42 0.9500 . ?
C127 C128 1.351(8) . ?
C127 H43 0.9500 . ?
C128 H44 0.9500 . ?
C135 C136 1.386(5) . ?
C135 C140 1.387(5) . ?
C136 C137 1.390(5) . ?
C137 C138 1.365(5) . ?
C138 C139 1.381(5) . ?
C139 C140 1.389(5) . ?
C147 C148 1.639(16) . ?
C147 H48 0.9800 . ?
C147 H49 0.9800 . ?
C147 H50 0.9800 . ?
C148 C149 1.442(13) . ?
C148 H51 0.9900 . ?
C148 H52 0.9900 . ?
C149 C149 1.57(2) 2_565 ?
C149 H53 0.9900 . ?
C149 H54 0.9900 . ?
N3 H45 0.8800 . ?
N6 H46 0.8800 . ?
N9 H98 0.8800 . ?
N12 H47 0.8800 . ?
C150 Cl2 1.604(13) . ?
C150 Cl1 1.761(15) . ?
C150 H96 0.9900 . ?
C150 H97 0.9900 . ?
C152 Cl5 1.594(16) . ?
C152 Cl6 1.669(12) . ?
C152 H57 0.9900 . ?
C152 H58 0.9900 . ?
C201 C202 1.242(14) . ?
C201 H59 0.9800 . ?
C201 H60 0.9800 . ?
C201 H61 0.9800 . ?
C202 C203 1.297(12) . ?
C202 H62 0.9900 . ?
C202 H63 0.9900 . ?
C203 C204 1.215(11) . ?
C203 H64 0.9900 . ?
C203 H65 0.9900 . ?
C204 C205 1.303(11) . ?
C204 H66 0.9900 . ?
C204 H67 0.9900 . ?
C205 C206 1.347(13) . ?
C205 H68 0.9900 . ?
C205 H69 0.9900 . ?
C206 H70 0.9800 . ?
C206 H71 0.9800 . ?
C206 H72 0.9800 . ?
C300 Cl4 1.752(15) . ?
C300 Cl3 1.775(13) . ?
C300 H105 0.9900 . ?
C300 H106 0.9900 . ?
C400 Cl7 1.734(16) . ?
C400 Cl8 1.785(17) . ?
C400 H107 0.9900 . ?
C400 H108 0.9900 . ?
C141 C142 1.488(10) . ?
C141 H109 0.9800 . ?
C141 H110 0.9800 . ?
C141 H111 0.9800 . ?
C142 C143 1.495(9) . ?
C142 H112 0.9900 . ?
C142 H113 0.9900 . ?
C143 C144 1.511(10) . ?
C143 H114 0.9900 . ?
C143 H115 0.9900 . ?
C243 C144 1.598(17) . ?
C243 C242 1.692(16) . ?
C243 H116 0.9900 . ?
C243 H117 0.9900 . ?
C242 C241 1.462(13) . ?
C242 H118 0.9900 . ?
C242 H119 0.9900 . ?
C241 H129 0.9800 . ?
C241 H130 0.9800 . ?
C241 H131 0.9800 . ?
C144 C145 1.484(8) . ?
C144 H120 0.9900 . ?
C144 H121 0.9900 . ?
C144 H122 0.9900 . ?
C144 H123 0.9900 . ?
C145 C146 1.661(8) . ?
C145 H124 0.9900 . ?
C145 H125 0.9900 . ?
C146 H126 0.9800 . ?
C146 H127 0.9800 . ?
C146 H128 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
C130 C129 C134 120.0 . . ?
C130 C129 C60 121.1(8) . . ?
C134 C129 C60 118.9(8) . . ?
F36 C130 C131 122.0(11) . . ?
F36 C130 C129 118.0(11) . . ?
C131 C130 C129 120.0 . . ?
F37 C131 C130 118.0(8) . . ?
F37 C131 C132 122.0(8) . . ?
C130 C131 C132 120.0 . . ?
F38 C132 C131 119.0(7) . . ?
F38 C132 C133 121.0(7) . . ?
C131 C132 C133 120.0 . . ?
F39 C133 C134 120.0(7) . . ?
F39 C133 C132 120.0(7) . . ?
C134 C133 C132 120.0 . . ?
F40 C134 C133 117.7(9) . . ?
F40 C134 C129 122.3(9) . . ?
C133 C134 C129 120.0 . . ?
C208 C207 C212 120.0 . . ?
C208 C207 C60 114.9(15) . . ?
C212 C207 C60 125.0(15) . . ?
C209 C208 C207 120.0 . . ?
C209 C208 F41 111.6(18) . . ?
C207 C208 F41 128.4(18) . . ?
F42 C209 C208 123.8(15) . . ?
F42 C209 C210 116.2(15) . . ?
C208 C209 C210 120.0 . . ?
C211 C210 C209 120.0 . . ?
C211 C210 F43 120.1(15) . . ?
C209 C210 F43 119.9(15) . . ?
F44 C211 C210 119.6(14) . . ?
F44 C211 C212 120.3(14) . . ?
C210 C211 C212 120.0 . . ?
F45 C212 C211 120.4(19) . . ?
F45 C212 C207 119.6(19) . . ?
C211 C212 C207 120.0 . . ?
C116 C115 C120 120.0 . . ?
C116 C115 C45 122.1(12) . . ?
C120 C115 C45 117.8(12) . . ?
F26 C116 C115 119.2(12) . . ?
F26 C116 C117 120.8(12) . . ?
C115 C116 C117 120.0 . . ?
F27 C117 C116 117.5(11) . . ?
F27 C117 C118 122.5(11) . . ?
C116 C117 C118 120.0 . . ?
F28 C118 C119 121.9(10) . . ?
F28 C118 C117 118.1(10) . . ?
C119 C118 C117 120.0 . . ?
F29 C119 C120 124.3(9) . . ?
F29 C119 C118 115.7(9) . . ?
C120 C119 C118 120.0 . . ?
F30 C120 C119 112.0(14) . . ?
F30 C120 C115 127.9(14) . . ?
C119 C120 C115 120.0 . . ?
C218 C217 C222 120.0 . . ?
C218 C217 C45 118.6(11) . . ?
C222 C217 C45 121.4(11) . . ?
F50 C218 C219 118.6(14) . . ?
F50 C218 C217 121.3(14) . . ?
C219 C218 C217 120.0 . . ?
F49 C219 C218 119.9(12) . . ?
F49 C219 C220 120.0(11) . . ?
C218 C219 C220 120.0 . . ?
F48 C220 C221 120.1(9) . . ?
F48 C220 C219 119.9(9) . . ?
C221 C220 C219 120.0 . . ?
F47 C221 C220 119.5(9) . . ?
F47 C221 C222 120.3(9) . . ?
C220 C221 C222 120.0 . . ?
F46 C222 C221 119.8(12) . . ?
F46 C222 C217 120.1(12) . . ?
C221 C222 C217 120.0 . . ?
C64 S1 C61 92.38(15) . . ?
C84 S3 C81 92.56(16) . . ?
C85 S4 C88 91.8(3) . . ?
C104 S5 C101 92.36(15) . . ?
C108 S6 C105 91.91(19) . . ?
C124 S7 C121 92.43(17) . . ?
C128 S8 C125 91.7(3) . . ?
C68 S2 C65 95.2(3) . . ?
C65 C66 C67 111.9(17) . . ?
C65 C66 H103 124.1 . . ?
C67 C66 H103 124.1 . . ?
C65 C66A C68 102(2) . . ?
C65 C66A H104 129.0 . . ?
C68 C66A H104 129.0 . . ?
C67 S2A C65 95.7(7) . . ?
C30 C1 N1 122.7(3) . . ?
C30 C1 C2 127.0(3) . . ?
N1 C1 C2 110.3(3) . . ?
C3 C2 C1 105.8(3) . . ?
C3 C2 H1 127.1 . . ?
C1 C2 H1 127.1 . . ?
C2 C3 C4 106.3(3) . . ?
C2 C3 H2 126.8 . . ?
C4 C3 H2 126.8 . . ?
N1 C4 C3 112.0(3) . . ?
N1 C4 C5 124.0(3) . . ?
C3 C4 C5 123.7(3) . . ?
C6 C5 C61 123.4(3) . . ?
C6 C5 C4 118.8(3) . . ?
C61 C5 C4 117.7(3) . . ?
N2 C6 C5 121.6(3) . . ?
N2 C6 C7 109.9(3) . . ?
C5 C6 C7 128.2(3) . . ?
C8 C7 C6 106.4(3) . . ?
C8 C7 H3 126.8 . . ?
C6 C7 H3 126.8 . . ?
C7 C8 C9 106.5(3) . . ?
C7 C8 H4 126.8 . . ?
C9 C8 H4 126.8 . . ?
N2 C9 C10 122.3(3) . . ?
N2 C9 C8 110.7(3) . . ?
C10 C9 C8 126.8(3) . . ?
C11 C10 C9 122.1(3) . . ?
C11 C10 C69 118.0(3) . . ?
C9 C10 C69 119.9(3) . . ?
N3 C11 C10 123.8(3) . . ?
N3 C11 C12 105.8(3) . . ?
C10 C11 C12 130.4(3) . . ?
C13 C12 C11 108.3(3) . . ?
C13 C12 H5 125.8 . . ?
C11 C12 H5 125.8 . . ?
C12 C13 C14 108.4(3) . . ?
C12 C13 H6 125.8 . . ?
C14 C13 H6 125.8 . . ?
N3 C14 C15 123.6(3) . . ?
N3 C14 C13 105.7(3) . . ?
C15 C14 C13 130.6(3) . . ?
C14 C15 C16 122.1(3) . . ?
C14 C15 C75 117.9(3) . . ?
C16 C15 C75 119.7(3) . . ?
N4 C16 C15 121.9(3) . . ?
N4 C16 C17 110.9(3) . . ?
C15 C16 C17 127.1(3) . . ?
C18 C17 C16 106.3(3) . . ?
C18 C17 H7 126.9 . . ?
C16 C17 H7 126.9 . . ?
C17 C18 C19 106.7(3) . . ?
C17 C18 H8 126.6 . . ?
C19 C18 H8 126.6 . . ?
N4 C19 C20 120.8(3) . . ?
N4 C19 C18 109.5(3) . . ?
C20 C19 C18 129.7(3) . . ?
C19 C20 C81 122.4(3) . . ?
C19 C20 C21 119.9(3) . . ?
C81 C20 C21 117.4(3) . . ?
N5 C21 C22 111.4(3) . . ?
N5 C21 C20 123.1(3) . . ?
C22 C21 C20 124.8(3) . . ?
C23 C22 C21 106.4(3) . . ?
C23 C22 H9 126.8 . . ?
C21 C22 H9 126.8 . . ?
C22 C23 C24 106.4(3) . . ?
C22 C23 H10 126.8 . . ?
C24 C23 H10 126.8 . . ?
C25 C24 N5 121.0(3) . . ?
C25 C24 C23 128.9(3) . . ?
N5 C24 C23 110.1(3) . . ?
C24 C25 C26 125.3(3) . . ?
C24 C25 C89 119.5(3) . . ?
C26 C25 C89 115.2(3) . . ?
N6 C26 C27 107.4(3) . . ?
N6 C26 C25 124.1(3) . . ?
C27 C26 C25 128.5(3) . . ?
C28 C27 C26 108.0(3) . . ?
C28 C27 H11 126.0 . . ?
C26 C27 H11 126.0 . . ?
C27 C28 C29 107.5(3) . . ?
C27 C28 H12 126.3 . . ?
C29 C28 H12 126.3 . . ?
N6 C29 C28 107.6(3) . . ?
N6 C29 C30 124.7(3) . . ?
C28 C29 C30 127.7(3) . . ?
C1 C30 C29 125.6(3) . . ?
C1 C30 C95 119.5(3) . . ?
C29 C30 C95 114.9(3) . . ?
C60 C31 N7 122.2(3) . . ?
C60 C31 C32 127.9(3) . . ?
N7 C31 C32 109.7(3) . . ?
C33 C32 C31 106.7(3) . . ?
C33 C32 H13 126.7 . . ?
C31 C32 H13 126.7 . . ?
C32 C33 C34 106.6(3) . . ?
C32 C33 H14 126.7 . . ?
C34 C33 H14 126.7 . . ?
N7 C34 C35 124.0(3) . . ?
N7 C34 C33 110.8(3) . . ?
C35 C34 C33 124.8(3) . . ?
C36 C35 C101 121.2(3) . . ?
C36 C35 C34 119.2(3) . . ?
C101 C35 C34 119.3(3) . . ?
N8 C36 C35 120.6(3) . . ?
N8 C36 C37 109.6(3) . . ?
C35 C36 C37 129.7(3) . . ?
C38 C37 C36 106.1(3) . . ?
C38 C37 H15 127.0 . . ?
C36 C37 H15 127.0 . . ?
C37 C38 C39 106.8(3) . . ?
C37 C38 H16 126.6 . . ?
C39 C38 H16 126.6 . . ?
N8 C39 C40 122.0(3) . . ?
N8 C39 C38 110.6(3) . . ?
C40 C39 C38 127.3(3) . . ?
C41 C40 C39 122.2(3) . . ?
C41 C40 C109 119.4(3) . . ?
C39 C40 C109 118.4(3) . . ?
N9 C41 C40 124.0(3) . . ?
N9 C41 C42 105.7(3) . . ?
C40 C41 C42 130.2(3) . . ?
C43 C42 C41 108.4(3) . . ?
C43 C42 H17 125.8 . . ?
C41 C42 H17 125.8 . . ?
C42 C43 C44 107.8(3) . . ?
C42 C43 H18 126.1 . . ?
C44 C43 H18 126.1 . . ?
N9 C44 C45 124.1(3) . . ?
N9 C44 C43 106.2(3) . . ?
C45 C44 C43 129.7(3) . . ?
C44 C45 C115 118.3(9) . . ?
C44 C45 C46 122.1(3) . . ?
C115 C45 C46 119.5(9) . . ?
C44 C45 C217 122.4(8) . . ?
C115 C45 C217 5.5(14) . . ?
C46 C45 C217 115.5(8) . . ?
N10 C46 C45 122.4(3) . . ?
N10 C46 C47 111.1(3) . . ?
C45 C46 C47 126.5(3) . . ?
C48 C47 C46 106.2(3) . . ?
C48 C47 H19 126.9 . . ?
C46 C47 H19 126.9 . . ?
C47 C48 C49 106.6(3) . . ?
C47 C48 H20 126.7 . . ?
C49 C48 H20 126.7 . . ?
N10 C49 C50 121.2(3) . . ?
N10 C49 C48 109.8(3) . . ?
C50 C49 C48 128.9(3) . . ?
C49 C50 C121 122.9(3) . . ?
C49 C50 C51 117.6(3) . . ?
C121 C50 C51 119.5(3) . . ?
N11 C51 C52 111.5(3) . . ?
N11 C51 C50 124.3(3) . . ?
C52 C51 C50 124.1(3) . . ?
C53 C52 C51 106.4(3) . . ?
C53 C52 H21 126.8 . . ?
C51 C52 H21 126.8 . . ?
C52 C53 C54 106.4(3) . . ?
C52 C53 H22 126.8 . . ?
C54 C53 H22 126.8 . . ?
C55 C54 N11 122.3(3) . . ?
C55 C54 C53 127.5(3) . . ?
N11 C54 C53 110.2(3) . . ?
C54 C55 C56 125.4(3) . . ?
C54 C55 C135 118.8(3) . . ?
C56 C55 C135 115.8(3) . . ?
N12 C56 C57 107.3(3) . . ?
N12 C56 C55 123.6(3) . . ?
C57 C56 C55 129.1(3) . . ?
C58 C57 C56 107.5(3) . . ?
C58 C57 H23 126.3 . . ?
C56 C57 H23 126.3 . . ?
C57 C58 C59 108.2(3) . . ?
C57 C58 H24 125.9 . . ?
C59 C58 H24 125.9 . . ?
N12 C59 C58 107.0(3) . . ?
N12 C59 C60 124.4(3) . . ?
C58 C59 C60 128.5(3) . . ?
C31 C60 C59 125.1(3) . . ?
C31 C60 C207 116.0(12) . . ?
C59 C60 C207 118.5(12) . . ?
C31 C60 C129 121.7(8) . . ?
C59 C60 C129 112.9(8) . . ?
C207 C60 C129 13.5(13) . . ?
C62 C61 C5 128.2(3) . . ?
C62 C61 S1 109.2(2) . . ?
C5 C61 S1 122.3(2) . . ?
C61 C62 C63 114.3(3) . . ?
C61 C62 H25 122.9 . . ?
C63 C62 H25 122.9 . . ?
C64 C63 C62 113.4(3) . . ?
C64 C63 H26 123.3 . . ?
C62 C63 H26 123.3 . . ?
C63 C64 C65 128.1(3) . . ?
C63 C64 S1 110.7(3) . . ?
C65 C64 S1 121.1(2) . . ?
C66A C65 C66 109.2(19) . . ?
C66A C65 C64 120.6(16) . . ?
C66 C65 C64 130.2(11) . . ?
C66A C65 S2A 116.6(16) . . ?
C66 C65 S2A 7.4(14) . . ?
C64 C65 S2A 122.8(4) . . ?
C66A C65 S2 2.2(18) . . ?
C66 C65 S2 107.1(11) . . ?
C64 C65 S2 122.7(3) . . ?
S2A C65 S2 114.5(5) . . ?
C68 C67 C66 109.4(10) . . ?
C68 C67 S2A 118.2(5) . . ?
C66 C67 S2A 8.8(12) . . ?
C68 C67 H28 125.3 . . ?
C66 C67 H28 125.3 . . ?
S2A C67 H28 116.5 . . ?
C67 C68 S2 116.4(4) . . ?
C67 C68 C66A 107.6(11) . . ?
S2 C68 C66A 8.9(11) . . ?
C67 C68 H29 121.8 . . ?
S2 C68 H29 121.8 . . ?
C66A C68 H29 130.6 . . ?
C70 C69 C74 115.6(3) . . ?
C70 C69 C10 122.6(3) . . ?
C74 C69 C10 121.8(3) . . ?
F1 C70 C71 117.8(3) . . ?
F1 C70 C69 119.7(3) . . ?
C71 C70 C69 122.5(3) . . ?
F2 C71 C72 120.3(3) . . ?
F2 C71 C70 119.9(3) . . ?
C72 C71 C70 119.8(4) . . ?
F3 C72 C73 119.4(4) . . ?
F3 C72 C71 121.1(4) . . ?
C73 C72 C71 119.5(3) . . ?
F4 C73 C72 119.6(4) . . ?
F4 C73 C74 120.4(4) . . ?
C72 C73 C74 120.0(3) . . ?
F5 C74 C73 117.0(3) . . ?
F5 C74 C69 120.4(3) . . ?
C73 C74 C69 122.6(4) . . ?
C76 C75 C80 116.3(3) . . ?
C76 C75 C15 123.8(3) . . ?
C80 C75 C15 119.8(3) . . ?
F6 C76 C75 120.1(3) . . ?
F6 C76 C77 118.7(3) . . ?
C75 C76 C77 121.1(4) . . ?
F7 C77 C78 118.5(4) . . ?
F7 C77 C76 120.1(4) . . ?
C78 C77 C76 121.4(4) . . ?
F8 C78 C79 120.8(4) . . ?
F8 C78 C77 120.8(4) . . ?
C79 C78 C77 118.4(4) . . ?
F9 C79 C80 121.1(4) . . ?
F9 C79 C78 119.2(4) . . ?
C80 C79 C78 119.7(4) . . ?
F10 C80 C79 117.5(4) . . ?
F10 C80 C75 119.4(4) . . ?
C79 C80 C75 123.1(4) . . ?
C82 C81 C20 128.5(3) . . ?
C82 C81 S3 108.9(2) . . ?
C20 C81 S3 122.5(2) . . ?
C81 C82 C83 114.6(3) . . ?
C81 C82 H30 122.7 . . ?
C83 C82 H30 122.7 . . ?
C84 C83 C82 112.8(3) . . ?
C84 C83 H31 123.6 . . ?
C82 C83 H31 123.6 . . ?
C83 C84 C85 129.5(3) . . ?
C83 C84 S3 111.1(3) . . ?
C85 C84 S3 119.3(3) . . ?
C86 C85 C84 129.1(4) . . ?
C86 C85 S4 109.1(3) . . ?
C84 C85 S4 121.7(3) . . ?
C85 C86 C87 114.9(4) . . ?
C85 C86 H32 122.6 . . ?
C87 C86 H32 122.6 . . ?
C88 C87 C86 111.9(5) . . ?
C88 C87 H33 124.0 . . ?
C86 C87 H33 124.0 . . ?
C87 C88 S4 112.3(4) . . ?
C87 C88 H34 123.8 . . ?
S4 C88 H34 123.8 . . ?
C94 C89 C90 117.2(3) . . ?
C94 C89 C25 121.2(3) . . ?
C90 C89 C25 121.5(3) . . ?
F15 C90 C89 119.9(3) . . ?
F15 C90 C91 117.9(3) . . ?
C89 C90 C91 122.1(3) . . ?
F14 C91 C92 120.4(3) . . ?
F14 C91 C90 120.3(3) . . ?
C92 C91 C90 119.3(3) . . ?
F13 C92 C93 120.4(4) . . ?
F13 C92 C91 119.8(3) . . ?
C93 C92 C91 119.8(3) . . ?
F12 C93 C92 120.1(3) . . ?
F12 C93 C94 120.0(3) . . ?
C92 C93 C94 119.9(3) . . ?
F11 C94 C89 120.1(3) . . ?
F11 C94 C93 118.3(3) . . ?
C89 C94 C93 121.6(3) . . ?
C100 C95 C96 117.2(3) . . ?
C100 C95 C30 122.4(3) . . ?
C96 C95 C30 120.3(3) . . ?
F20 C96 C97 118.4(3) . . ?
F20 C96 C95 119.6(3) . . ?
C97 C96 C95 121.9(3) . . ?
F19 C97 C98 118.9(3) . . ?
F19 C97 C96 121.5(3) . . ?
C98 C97 C96 119.6(3) . . ?
F18 C98 C97 118.7(3) . . ?
F18 C98 C99 120.9(3) . . ?
C97 C98 C99 120.5(3) . . ?
F17 C99 C98 120.7(3) . . ?
F17 C99 C100 120.7(3) . . ?
C98 C99 C100 118.6(3) . . ?
F16 C100 C95 119.7(3) . . ?
F16 C100 C99 118.2(3) . . ?
C95 C100 C99 122.1(3) . . ?
C102 C101 C35 128.0(3) . . ?
C102 C101 S5 109.2(2) . . ?
C35 C101 S5 122.6(2) . . ?
C101 C102 C103 114.5(3) . . ?
C101 C102 H35 122.7 . . ?
C103 C102 H35 122.7 . . ?
C104 C103 C102 113.0(3) . . ?
C104 C103 H36 123.5 . . ?
C102 C103 H36 123.5 . . ?
C103 C104 C105 129.0(3) . . ?
C103 C104 S5 110.9(3) . . ?
C105 C104 S5 120.1(2) . . ?
C106 C105 C104 128.4(3) . . ?
C106 C105 S6 110.3(3) . . ?
C104 C105 S6 121.3(2) . . ?
C105 C106 C107 113.3(3) . . ?
C105 C106 H37 123.4 . . ?
C107 C106 H37 123.4 . . ?
C108 C107 C106 112.8(3) . . ?
C108 C107 H38 123.6 . . ?
C106 C107 H38 123.6 . . ?
C107 C108 S6 111.7(3) . . ?
C107 C108 H39 124.2 . . ?
S6 C108 H39 124.2 . . ?
C110 C109 C114 116.0(3) . . ?
C110 C109 C40 121.0(3) . . ?
C114 C109 C40 123.1(3) . . ?
F21 C110 C111 117.8(3) . . ?
F21 C110 C109 119.8(3) . . ?
C111 C110 C109 122.4(3) . . ?
F22 C111 C112 120.2(3) . . ?
F22 C111 C110 120.2(3) . . ?
C112 C111 C110 119.6(3) . . ?
F23 C112 C113 119.6(3) . . ?
F23 C112 C111 120.4(3) . . ?
C113 C112 C111 120.0(3) . . ?
F24 C113 C112 119.5(3) . . ?
F24 C113 C114 120.6(3) . . ?
C112 C113 C114 119.9(3) . . ?
F25 C114 C113 117.8(3) . . ?
F25 C114 C109 120.1(3) . . ?
C113 C114 C109 122.1(3) . . ?
C122 C121 C50 127.7(3) . . ?
C122 C121 S7 109.7(3) . . ?
C50 C121 S7 122.4(2) . . ?
C121 C122 C123 113.5(3) . . ?
C121 C122 H40 123.2 . . ?
C123 C122 H40 123.2 . . ?
C124 C123 C122 113.4(3) . . ?
C124 C123 H41 123.3 . . ?
C122 C123 H41 123.3 . . ?
C123 C124 C125 129.6(4) . . ?
C123 C124 S7 110.9(3) . . ?
C125 C124 S7 119.5(3) . . ?
C126 C125 C124 129.2(4) . . ?
C126 C125 S8 110.0(3) . . ?
C124 C125 S8 120.7(3) . . ?
C125 C126 C127 113.5(4) . . ?
C125 C126 H42 123.3 . . ?
C127 C126 H42 123.3 . . ?
C128 C127 C126 112.3(5) . . ?
C128 C127 H43 123.8 . . ?
C126 C127 H43 123.8 . . ?
C127 C128 S8 112.5(4) . . ?
C127 C128 H44 123.7 . . ?
S8 C128 H44 123.7 . . ?
C136 C135 C140 116.9(3) . . ?
C136 C135 C55 120.6(3) . . ?
C140 C135 C55 122.3(3) . . ?
F35 C136 C135 120.2(3) . . ?
F35 C136 C137 118.1(3) . . ?
C135 C136 C137 121.7(3) . . ?
F34 C137 C138 119.4(3) . . ?
F34 C137 C136 120.7(3) . . ?
C138 C137 C136 119.9(3) . . ?
F33 C138 C137 119.1(3) . . ?
F33 C138 C139 120.6(3) . . ?
C137 C138 C139 120.3(3) . . ?
F32 C139 C138 121.0(3) . . ?
F32 C139 C140 119.9(3) . . ?
C138 C139 C140 119.1(3) . . ?
F31 C140 C135 120.0(3) . . ?
F31 C140 C139 117.8(3) . . ?
C135 C140 C139 122.1(3) . . ?
C148 C147 H48 109.5 . . ?
C148 C147 H49 109.5 . . ?
H48 C147 H49 109.5 . . ?
C148 C147 H50 109.5 . . ?
H48 C147 H50 109.5 . . ?
H49 C147 H50 109.5 . . ?
C149 C148 C147 108.3(10) . . ?
C149 C148 H51 110.0 . . ?
C147 C148 H51 110.0 . . ?
C149 C148 H52 110.0 . . ?
C147 C148 H52 110.0 . . ?
H51 C148 H52 108.4 . . ?
C148 C149 C149 114.0(12) . 2_565 ?
C148 C149 H53 108.8 . . ?
C149 C149 H53 108.8 2_565 . ?
C148 C149 H54 108.8 . . ?
C149 C149 H54 108.8 2_565 . ?
H53 C149 H54 107.7 . . ?
C4 N1 C1 105.5(3) . . ?
C9 N2 C6 106.5(3) . . ?
C11 N3 C14 111.7(3) . . ?
C11 N3 H45 124.2 . . ?
C14 N3 H45 124.2 . . ?
C16 N4 C19 106.5(3) . . ?
C21 N5 C24 105.6(3) . . ?
C29 N6 C26 109.6(3) . . ?
C29 N6 H46 125.2 . . ?
C26 N6 H46 125.2 . . ?
C34 N7 C31 106.2(3) . . ?
C39 N8 C36 106.9(3) . . ?
C44 N9 C41 111.8(3) . . ?
C44 N9 H98 124.1 . . ?
C41 N9 H98 124.1 . . ?
C46 N10 C49 106.3(3) . . ?
C51 N11 C54 105.5(3) . . ?
C56 N12 C59 110.0(3) . . ?
C56 N12 H47 125.0 . . ?
C59 N12 H47 125.0 . . ?
Cl2 C150 Cl1 111.4(8) . . ?
Cl2 C150 H96 109.3 . . ?
Cl1 C150 H96 109.3 . . ?
Cl2 C150 H97 109.3 . . ?
Cl1 C150 H97 109.3 . . ?
H96 C150 H97 108.0 . . ?
Cl5 C152 Cl6 123.2(9) . . ?
Cl5 C152 H57 106.5 . . ?
Cl6 C152 H57 106.5 . . ?
Cl5 C152 H58 106.5 . . ?
Cl6 C152 H58 106.5 . . ?
H57 C152 H58 106.5 . . ?
C202 C201 H59 109.5 . . ?
C202 C201 H60 109.5 . . ?
H59 C201 H60 109.5 . . ?
C202 C201 H61 109.5 . . ?
H59 C201 H61 109.5 . . ?
H60 C201 H61 109.5 . . ?
C201 C202 C203 140(2) . . ?
C201 C202 H62 102.2 . . ?
C203 C202 H62 102.2 . . ?
C201 C202 H63 102.2 . . ?
C203 C202 H63 102.2 . . ?
H62 C202 H63 104.8 . . ?
C204 C203 C202 146.9(17) . . ?
C204 C203 H64 100.1 . . ?
C202 C203 H64 100.1 . . ?
C204 C203 H65 100.1 . . ?
C202 C203 H65 100.1 . . ?
H64 C203 H65 104.2 . . ?
C203 C204 C205 149.4(15) . . ?
C203 C204 H66 99.4 . . ?
C205 C204 H66 99.4 . . ?
C203 C204 H67 99.4 . . ?
C205 C204 H67 99.4 . . ?
H66 C204 H67 104.0 . . ?
C204 C205 C206 123.5(13) . . ?
C204 C205 H68 106.5 . . ?
C206 C205 H68 106.5 . . ?
C204 C205 H69 106.5 . . ?
C206 C205 H69 106.5 . . ?
H68 C205 H69 106.5 . . ?
C205 C206 H70 109.5 . . ?
C205 C206 H71 109.5 . . ?
H70 C206 H71 109.5 . . ?
C205 C206 H72 109.5 . . ?
H70 C206 H72 109.5 . . ?
H71 C206 H72 109.5 . . ?
Cl4 C300 Cl3 111.3(8) . . ?
Cl4 C300 H105 109.4 . . ?
Cl3 C300 H105 109.4 . . ?
Cl4 C300 H106 109.4 . . ?
Cl3 C300 H106 109.4 . . ?
H105 C300 H106 108.0 . . ?
Cl7 C400 Cl8 113.7(11) . . ?
Cl7 C400 H107 108.8 . . ?
Cl8 C400 H107 108.8 . . ?
Cl7 C400 H108 108.8 . . ?
Cl8 C400 H108 108.8 . . ?
H107 C400 H108 107.7 . . ?
C142 C141 H109 109.5 . . ?
C142 C141 H110 109.5 . . ?
H109 C141 H110 109.5 . . ?
C142 C141 H111 109.5 . . ?
H109 C141 H111 109.5 . . ?
H110 C141 H111 109.5 . . ?
C141 C142 C143 116.3(11) . . ?
C141 C142 H112 108.2 . . ?
C143 C142 H112 108.2 . . ?
C141 C142 H113 108.2 . . ?
C143 C142 H113 108.2 . . ?
H112 C142 H113 107.4 . . ?
C142 C143 C144 123.7(11) . . ?
C142 C143 H114 106.4 . . ?
C144 C143 H114 106.4 . . ?
C142 C143 H115 106.4 . . ?
C144 C143 H115 106.4 . . ?
H114 C143 H115 106.5 . . ?
C144 C243 C242 138.2(14) . . ?
C144 C243 H116 102.6 . . ?
C242 C243 H116 102.6 . . ?
C144 C243 H117 102.6 . . ?
C242 C243 H117 102.6 . . ?
H116 C243 H117 104.9 . . ?
C241 C242 C243 129.6(11) . . ?
C241 C242 H118 104.9 . . ?
C243 C242 H118 104.9 . . ?
C241 C242 H119 104.9 . . ?
C243 C242 H119 104.9 . . ?
H118 C242 H119 105.8 . . ?
C242 C241 H129 109.5 . . ?
C242 C241 H130 109.5 . . ?
H129 C241 H130 109.5 . . ?
C242 C241 H131 109.5 . . ?
H129 C241 H131 109.5 . . ?
H130 C241 H131 109.5 . . ?
C145 C144 C143 122.6(10) . . ?
C145 C144 C243 101.9(10) . . ?
C143 C144 C243 20.7(9) . . ?
C145 C144 H120 106.7 . . ?
C143 C144 H120 106.7 . . ?
C243 C144 H120 118.5 . . ?
C145 C144 H121 106.7 . . ?
C143 C144 H121 106.7 . . ?
C243 C144 H121 115.5 . . ?
H120 C144 H121 106.6 . . ?
C145 C144 H122 111.4 . . ?
C143 C144 H122 99.3 . . ?
C243 C144 H122 111.4 . . ?
H120 C144 H122 7.4 . . ?
H121 C144 H122 109.7 . . ?
C145 C144 H123 111.4 . . ?
C143 C144 H123 101.7 . . ?
C243 C144 H123 111.4 . . ?
H120 C144 H123 106.8 . . ?
H121 C144 H123 5.3 . . ?
H122 C144 H123 109.2 . . ?
C144 C145 C146 120.1(8) . . ?
C144 C145 H124 107.3 . . ?
C146 C145 H124 107.3 . . ?
C144 C145 H125 107.3 . . ?
C146 C145 H125 107.3 . . ?
H124 C145 H125 106.9 . . ?
C145 C146 H126 109.5 . . ?
C145 C146 H127 109.5 . . ?
H126 C146 H127 109.5 . . ?
C145 C146 H128 109.5 . . ?
H126 C146 H128 109.5 . . ?
H127 C146 H128 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
C134 C129 C130 F36 179.1(18) . . . . ?
C60 C129 C130 F36 -0.2(13) . . . . ?
C134 C129 C130 C131 0.0 . . . . ?
C60 C129 C130 C131 -179.2(15) . . . . ?
F36 C130 C131 F37 0.6(17) . . . . ?
C129 C130 C131 F37 179.6(11) . . . . ?
F36 C130 C131 C132 -179.0(18) . . . . ?
C129 C130 C131 C132 0.0 . . . . ?
F37 C131 C132 F38 0.0(13) . . . . ?
C130 C131 C132 F38 179.6(11) . . . . ?
F37 C131 C132 C133 -179.6(11) . . . . ?
C130 C131 C132 C133 0.0 . . . . ?
F38 C132 C133 F39 -0.1(12) . . . . ?
C131 C132 C133 F39 179.5(11) . . . . ?
F38 C132 C133 C134 -179.6(12) . . . . ?
C131 C132 C133 C134 0.0 . . . . ?
F39 C133 C134 F40 -2.3(15) . . . . ?
C132 C133 C134 F40 177.2(14) . . . . ?
F39 C133 C134 C129 -179.5(11) . . . . ?
C132 C133 C134 C129 0.0 . . . . ?
C130 C129 C134 F40 -177.1(14) . . . . ?
C60 C129 C134 F40 2.1(13) . . . . ?
C130 C129 C134 C133 0.0 . . . . ?
C60 C129 C134 C133 179.3(14) . . . . ?
C212 C207 C208 C209 0.0 . . . . ?
C60 C207 C208 C209 -176(2) . . . . ?
C212 C207 C208 F41 -178(3) . . . . ?
C60 C207 C208 F41 7(3) . . . . ?
C207 C208 C209 F42 -178(2) . . . . ?
F41 C208 C209 F42 0(2) . . . . ?
C207 C208 C209 C210 0.0 . . . . ?
F41 C208 C209 C210 178(3) . . . . ?
F42 C209 C210 C211 178.2(18) . . . . ?
C208 C209 C210 C211 0.0 . . . . ?
F42 C209 C210 F43 -1(2) . . . . ?
C208 C209 C210 F43 -179.0(18) . . . . ?
C209 C210 C211 F44 178.3(18) . . . . ?
F43 C210 C211 F44 -3(2) . . . . ?
C209 C210 C211 C212 0.0 . . . . ?
F43 C210 C211 C212 179.0(18) . . . . ?
F44 C211 C212 F45 0(3) . . . . ?
C210 C211 C212 F45 178(3) . . . . ?
F44 C211 C212 C207 -178.3(19) . . . . ?
C210 C211 C212 C207 0.0 . . . . ?
C208 C207 C212 F45 -178(3) . . . . ?
C60 C207 C212 F45 -3(3) . . . . ?
C208 C207 C212 C211 0.0 . . . . ?
C60 C207 C212 C211 175(3) . . . . ?
C120 C115 C116 F26 -178.8(17) . . . . ?
C45 C115 C116 F26 2.1(14) . . . . ?
C120 C115 C116 C117 0.0 . . . . ?
C45 C115 C116 C117 -179.1(17) . . . . ?
F26 C116 C117 F27 -3.4(16) . . . . ?
C115 C116 C117 F27 177.8(17) . . . . ?
F26 C116 C117 C118 178.8(17) . . . . ?
C115 C116 C117 C118 0.0 . . . . ?
F27 C117 C118 F28 3.6(17) . . . . ?
C116 C117 C118 F28 -178.7(13) . . . . ?
F27 C117 C118 C119 -177.7(18) . . . . ?
C116 C117 C118 C119 0.0 . . . . ?
F28 C118 C119 F29 -1.1(14) . . . . ?
C117 C118 C119 F29 -179.7(11) . . . . ?
F28 C118 C119 C120 178.7(13) . . . . ?
C117 C118 C119 C120 0.0 . . . . ?
F29 C119 C120 F30 1.7(18) . . . . ?
C118 C119 C120 F30 -177.9(18) . . . . ?
F29 C119 C120 C115 179.7(12) . . . . ?
C118 C119 C120 C115 0.0 . . . . ?
C116 C115 C120 F30 178(2) . . . . ?
C45 C115 C120 F30 -3(2) . . . . ?
C116 C115 C120 C119 0.0 . . . . ?
C45 C115 C120 C119 179.1(16) . . . . ?
C222 C217 C218 F50 -177(2) . . . . ?
C45 C217 C218 F50 5.0(15) . . . . ?
C222 C217 C218 C219 0.0 . . . . ?
C45 C217 C218 C219 -177.7(17) . . . . ?
F50 C218 C219 F49 1.3(18) . . . . ?
C217 C218 C219 F49 -176.0(16) . . . . ?
F50 C218 C219 C220 177(2) . . . . ?
C217 C218 C219 C220 0.0 . . . . ?
F49 C219 C220 F48 -1.5(17) . . . . ?
C218 C219 C220 F48 -177.5(12) . . . . ?
F49 C219 C220 C221 176.0(16) . . . . ?
C218 C219 C220 C221 0.0 . . . . ?
F48 C220 C221 F47 -6.4(13) . . . . ?
C219 C220 C221 F47 176.1(12) . . . . ?
F48 C220 C221 C222 177.5(12) . . . . ?
C219 C220 C221 C222 0.0 . . . . ?
F47 C221 C222 F46 -0.4(19) . . . . ?
C220 C221 C222 F46 175.8(18) . . . . ?
F47 C221 C222 C217 -176.1(12) . . . . ?
C220 C221 C222 C217 0.0 . . . . ?
C218 C217 C222 F46 -175.7(18) . . . . ?
C45 C217 C222 F46 1.9(17) . . . . ?
C218 C217 C222 C221 0.0 . . . . ?
C45 C217 C222 C221 177.7(17) . . . . ?
C30 C1 C2 C3 179.5(3) . . . . ?
N1 C1 C2 C3 1.2(4) . . . . ?
C1 C2 C3 C4 -1.5(3) . . . . ?
C2 C3 C4 N1 1.5(4) . . . . ?
C2 C3 C4 C5 -172.3(3) . . . . ?
N1 C4 C5 C6 138.7(3) . . . . ?
C3 C4 C5 C6 -48.3(4) . . . . ?
N1 C4 C5 C61 -44.2(4) . . . . ?
C3 C4 C5 C61 128.8(3) . . . . ?
C61 C5 C6 N2 4.9(4) . . . . ?
C4 C5 C6 N2 -178.2(3) . . . . ?
C61 C5 C6 C7 178.3(3) . . . . ?
C4 C5 C6 C7 -4.7(5) . . . . ?
N2 C6 C7 C8 -0.5(4) . . . . ?
C5 C6 C7 C8 -174.5(3) . . . . ?
C6 C7 C8 C9 1.3(3) . . . . ?
C7 C8 C9 N2 -1.8(4) . . . . ?
C7 C8 C9 C10 174.6(3) . . . . ?
N2 C9 C10 C11 12.1(5) . . . . ?
C8 C9 C10 C11 -163.9(3) . . . . ?
N2 C9 C10 C69 -167.8(3) . . . . ?
C8 C9 C10 C69 16.2(5) . . . . ?
C9 C10 C11 N3 12.2(5) . . . . ?
C69 C10 C11 N3 -167.9(3) . . . . ?
C9 C10 C11 C12 -166.0(3) . . . . ?
C69 C10 C11 C12 13.9(5) . . . . ?
N3 C11 C12 C13 -1.0(4) . . . . ?
C10 C11 C12 C13 177.4(3) . . . . ?
C11 C12 C13 C14 2.8(4) . . . . ?
C12 C13 C14 N3 -3.5(4) . . . . ?
C12 C13 C14 C15 173.8(3) . . . . ?
N3 C14 C15 C16 7.7(5) . . . . ?
C13 C14 C15 C16 -169.1(3) . . . . ?
N3 C14 C15 C75 -178.1(3) . . . . ?
C13 C14 C15 C75 5.0(5) . . . . ?
C14 C15 C16 N4 16.9(5) . . . . ?
C75 C15 C16 N4 -157.1(3) . . . . ?
C14 C15 C16 C17 -160.5(3) . . . . ?
C75 C15 C16 C17 25.5(5) . . . . ?
N4 C16 C17 C18 -1.4(4) . . . . ?
C15 C16 C17 C18 176.3(3) . . . . ?
C16 C17 C18 C19 2.0(4) . . . . ?
C17 C18 C19 N4 -2.1(4) . . . . ?
C17 C18 C19 C20 179.4(3) . . . . ?
N4 C19 C20 C81 2.2(4) . . . . ?
C18 C19 C20 C81 -179.5(3) . . . . ?
N4 C19 C20 C21 176.0(3) . . . . ?
C18 C19 C20 C21 -5.7(5) . . . . ?
C19 C20 C21 N5 146.1(3) . . . . ?
C81 C20 C21 N5 -39.8(4) . . . . ?
C19 C20 C21 C22 -44.2(4) . . . . ?
C81 C20 C21 C22 129.9(3) . . . . ?
N5 C21 C22 C23 3.0(4) . . . . ?
C20 C21 C22 C23 -167.8(3) . . . . ?
C21 C22 C23 C24 -2.3(3) . . . . ?
C22 C23 C24 C25 179.9(3) . . . . ?
C22 C23 C24 N5 1.0(4) . . . . ?
N5 C24 C25 C26 -6.7(5) . . . . ?
C23 C24 C25 C26 174.5(3) . . . . ?
N5 C24 C25 C89 172.0(3) . . . . ?
C23 C24 C25 C89 -6.7(5) . . . . ?
C24 C25 C26 N6 -1.2(5) . . . . ?
C89 C25 C26 N6 179.9(3) . . . . ?
C24 C25 C26 C27 -178.2(3) . . . . ?
C89 C25 C26 C27 3.0(5) . . . . ?
N6 C26 C27 C28 0.1(4) . . . . ?
C25 C26 C27 C28 177.4(3) . . . . ?
C26 C27 C28 C29 0.0(4) . . . . ?
C27 C28 C29 N6 -0.1(4) . . . . ?
C27 C28 C29 C30 177.9(3) . . . . ?
N1 C1 C30 C29 -5.3(5) . . . . ?
C2 C1 C30 C29 176.6(3) . . . . ?
N1 C1 C30 C95 173.6(3) . . . . ?
C2 C1 C30 C95 -4.5(5) . . . . ?
N6 C29 C30 C1 0.5(5) . . . . ?
C28 C29 C30 C1 -177.2(3) . . . . ?
N6 C29 C30 C95 -178.5(3) . . . . ?
C28 C29 C30 C95 3.8(5) . . . . ?
C60 C31 C32 C33 175.1(4) . . . . ?
N7 C31 C32 C33 -0.5(4) . . . . ?
C31 C32 C33 C34 -0.5(4) . . . . ?
C32 C33 C34 N7 1.5(4) . . . . ?
C32 C33 C34 C35 -172.2(3) . . . . ?
N7 C34 C35 C36 148.5(3) . . . . ?
C33 C34 C35 C36 -38.6(5) . . . . ?
N7 C34 C35 C101 -36.9(5) . . . . ?
C33 C34 C35 C101 136.0(3) . . . . ?
C101 C35 C36 N8 4.3(5) . . . . ?
C34 C35 C36 N8 178.8(3) . . . . ?
C101 C35 C36 C37 -179.8(3) . . . . ?
C34 C35 C36 C37 -5.3(5) . . . . ?
N8 C36 C37 C38 -1.8(4) . . . . ?
C35 C36 C37 C38 -178.0(3) . . . . ?
C36 C37 C38 C39 2.3(4) . . . . ?
C37 C38 C39 N8 -2.1(4) . . . . ?
C37 C38 C39 C40 173.7(3) . . . . ?
N8 C39 C40 C41 16.9(5) . . . . ?
C38 C39 C40 C41 -158.6(3) . . . . ?
N8 C39 C40 C109 -161.0(3) . . . . ?
C38 C39 C40 C109 23.5(5) . . . . ?
C39 C40 C41 N9 9.5(5) . . . . ?
C109 C40 C41 N9 -172.6(3) . . . . ?
C39 C40 C41 C42 -167.4(3) . . . . ?
C109 C40 C41 C42 10.5(6) . . . . ?
N9 C41 C42 C43 -2.6(4) . . . . ?
C40 C41 C42 C43 174.7(4) . . . . ?
C41 C42 C43 C44 1.8(4) . . . . ?
C42 C43 C44 N9 -0.3(4) . . . . ?
C42 C43 C44 C45 179.6(3) . . . . ?
N9 C44 C45 C115 -166.3(10) . . . . ?
C43 C44 C45 C115 13.7(11) . . . . ?
N9 C44 C45 C46 10.4(5) . . . . ?
C43 C44 C45 C46 -169.5(3) . . . . ?
N9 C44 C45 C217 -170.5(9) . . . . ?
C43 C44 C45 C217 9.5(10) . . . . ?
C116 C115 C45 C44 -128.9(9) . . . . ?
C120 C115 C45 C44 52.0(13) . . . . ?
C116 C115 C45 C46 54.3(13) . . . . ?
C120 C115 C45 C46 -124.8(9) . . . . ?
C116 C115 C45 C217 11(17) . . . . ?
C120 C115 C45 C217 -168(19) . . . . ?
C218 C217 C45 C44 -128.0(8) . . . . ?
C222 C217 C45 C44 54.3(15) . . . . ?
C218 C217 C45 C115 -170(19) . . . . ?
C222 C217 C45 C115 12(17) . . . . ?
C218 C217 C45 C46 51.1(11) . . . . ?
C222 C217 C45 C46 -126.6(10) . . . . ?
C44 C45 C46 N10 13.1(5) . . . . ?
C115 C45 C46 N10 -170.2(10) . . . . ?
C217 C45 C46 N10 -166.1(9) . . . . ?
C44 C45 C46 C47 -164.9(3) . . . . ?
C115 C45 C46 C47 11.8(11) . . . . ?
C217 C45 C46 C47 15.9(10) . . . . ?
N10 C46 C47 C48 -0.7(4) . . . . ?
C45 C46 C47 C48 177.5(3) . . . . ?
C46 C47 C48 C49 0.7(3) . . . . ?
C47 C48 C49 N10 -0.5(4) . . . . ?
C47 C48 C49 C50 -176.9(3) . . . . ?
N10 C49 C50 C121 4.4(5) . . . . ?
C48 C49 C50 C121 -179.6(3) . . . . ?
N10 C49 C50 C51 -178.0(3) . . . . ?
C48 C49 C50 C51 -2.0(5) . . . . ?
C49 C50 C51 N11 138.5(3) . . . . ?
C121 C50 C51 N11 -43.9(5) . . . . ?
C49 C50 C51 C52 -46.0(4) . . . . ?
C121 C50 C51 C52 131.7(3) . . . . ?
N11 C51 C52 C53 1.1(4) . . . . ?
C50 C51 C52 C53 -175.0(3) . . . . ?
C51 C52 C53 C54 -1.5(4) . . . . ?
C52 C53 C54 C55 -177.6(3) . . . . ?
C52 C53 C54 N11 1.6(4) . . . . ?
N11 C54 C55 C56 -1.9(6) . . . . ?
C53 C54 C55 C56 177.1(3) . . . . ?
N11 C54 C55 C135 175.6(3) . . . . ?
C53 C54 C55 C135 -5.4(5) . . . . ?
C54 C55 C56 N12 -0.1(6) . . . . ?
C135 C55 C56 N12 -177.7(3) . . . . ?
C54 C55 C56 C57 179.6(4) . . . . ?
C135 C55 C56 C57 2.0(5) . . . . ?
N12 C56 C57 C58 0.4(4) . . . . ?
C55 C56 C57 C58 -179.3(4) . . . . ?
C56 C57 C58 C59 0.1(4) . . . . ?
C57 C58 C59 N12 -0.6(4) . . . . ?
C57 C58 C59 C60 177.1(4) . . . . ?
N7 C31 C60 C59 -7.7(6) . . . . ?
C32 C31 C60 C59 177.2(3) . . . . ?
N7 C31 C60 C207 179.4(11) . . . . ?
C32 C31 C60 C207 4.3(12) . . . . ?
N7 C31 C60 C129 165.4(6) . . . . ?
C32 C31 C60 C129 -9.7(8) . . . . ?
N12 C59 C60 C31 -5.1(6) . . . . ?
C58 C59 C60 C31 177.6(4) . . . . ?
N12 C59 C60 C207 167.6(11) . . . . ?
C58 C59 C60 C207 -9.7(12) . . . . ?
N12 C59 C60 C129 -178.7(6) . . . . ?
C58 C59 C60 C129 4.0(8) . . . . ?
C208 C207 C60 C31 -116.9(11) . . . . ?
C212 C207 C60 C31 67.8(19) . . . . ?
C208 C207 C60 C59 69.7(15) . . . . ?
C212 C207 C60 C59 -105.6(16) . . . . ?
C208 C207 C60 C129 1(7) . . . . ?
C212 C207 C60 C129 -174(10) . . . . ?
C130 C129 C60 C31 -105.4(8) . . . . ?
C134 C129 C60 C31 75.3(10) . . . . ?
C130 C129 C60 C59 68.4(10) . . . . ?
C134 C129 C60 C59 -110.8(9) . . . . ?
C130 C129 C60 C207 -174(9) . . . . ?
C134 C129 C60 C207 7(8) . . . . ?
C6 C5 C61 C62 -170.6(3) . . . . ?
C4 C5 C61 C62 12.4(4) . . . . ?
C6 C5 C61 S1 16.7(4) . . . . ?
C4 C5 C61 S1 -160.2(2) . . . . ?
C64 S1 C61 C62 -0.5(2) . . . . ?
C64 S1 C61 C5 173.4(2) . . . . ?
C5 C61 C62 C63 -173.5(3) . . . . ?
S1 C61 C62 C63 -0.1(3) . . . . ?
C61 C62 C63 C64 0.8(4) . . . . ?
C62 C63 C64 C65 178.2(3) . . . . ?
C62 C63 C64 S1 -1.2(3) . . . . ?
C61 S1 C64 C63 0.9(2) . . . . ?
C61 S1 C64 C65 -178.4(3) . . . . ?
C68 C66A C65 C66 1(2) . . . . ?
C68 C66A C65 C64 -179.1(8) . . . . ?
C68 C66A C65 S2A 2(2) . . . . ?
C68 C66A C65 S2 -21(45) . . . . ?
C67 C66 C65 C66A -1(2) . . . . ?
C67 C66 C65 C64 179.4(7) . . . . ?
C67 C66 C65 S2A -176(12) . . . . ?
C67 C66 C65 S2 0.3(19) . . . . ?
C63 C64 C65 C66A -3.3(18) . . . . ?
S1 C64 C65 C66A 175.9(18) . . . . ?
C63 C64 C65 C66 176.6(14) . . . . ?
S1 C64 C65 C66 -4.1(14) . . . . ?
C63 C64 C65 S2A 176.0(5) . . . . ?
S1 C64 C65 S2A -4.8(6) . . . . ?
C63 C64 C65 S2 -4.3(5) . . . . ?
S1 C64 C65 S2 175.0(3) . . . . ?
C67 S2A C65 C66A -1.4(18) . . . . ?
C67 S2A C65 C66 3(10) . . . . ?
C67 S2A C65 C64 179.3(3) . . . . ?
C67 S2A C65 S2 -0.5(6) . . . . ?
C68 S2 C65 C66A 158(47) . . . . ?
C68 S2 C65 C66 -0.2(11) . . . . ?
C68 S2 C65 C64 -179.4(3) . . . . ?
C68 S2 C65 S2A 0.3(5) . . . . ?
C65 C66 C67 C68 -0.2(19) . . . . ?
C65 C66 C67 S2A 177(11) . . . . ?
C65 S2A C67 C68 0.5(7) . . . . ?
C65 S2A C67 C66 -3(9) . . . . ?
C66 C67 C68 S2 0.1(12) . . . . ?
S2A C67 C68 S2 -0.4(7) . . . . ?
C66 C67 C68 C66A 0.8(18) . . . . ?
S2A C67 C68 C66A 0.3(15) . . . . ?
C65 S2 C68 C67 0.1(5) . . . . ?
C65 S2 C68 C66A -5(9) . . . . ?
C65 C66A C68 C67 -1(2) . . . . ?
C65 C66A C68 S2 175(11) . . . . ?
C11 C10 C69 C70 -125.9(3) . . . . ?
C9 C10 C69 C70 54.0(4) . . . . ?
C11 C10 C69 C74 54.5(4) . . . . ?
C9 C10 C69 C74 -125.5(3) . . . . ?
C74 C69 C70 F1 -178.3(3) . . . . ?
C10 C69 C70 F1 2.1(5) . . . . ?
C74 C69 C70 C71 -0.9(5) . . . . ?
C10 C69 C70 C71 179.6(3) . . . . ?
F1 C70 C71 F2 -1.1(5) . . . . ?
C69 C70 C71 F2 -178.6(3) . . . . ?
F1 C70 C71 C72 178.2(4) . . . . ?
C69 C70 C71 C72 0.7(6) . . . . ?
F2 C71 C72 F3 0.1(6) . . . . ?
C70 C71 C72 F3 -179.2(4) . . . . ?
F2 C71 C72 C73 179.4(4) . . . . ?
C70 C71 C72 C73 0.1(6) . . . . ?
F3 C72 C73 F4 -2.8(6) . . . . ?
C71 C72 C73 F4 177.9(4) . . . . ?
F3 C72 C73 C74 178.6(4) . . . . ?
C71 C72 C73 C74 -0.7(6) . . . . ?
F4 C73 C74 F5 0.8(5) . . . . ?
C72 C73 C74 F5 179.4(4) . . . . ?
F4 C73 C74 C69 -178.1(3) . . . . ?
C72 C73 C74 C69 0.5(6) . . . . ?
C70 C69 C74 F5 -178.6(3) . . . . ?
C10 C69 C74 F5 0.9(5) . . . . ?
C70 C69 C74 C73 0.3(5) . . . . ?
C10 C69 C74 C73 179.8(3) . . . . ?
C14 C15 C75 C76 76.9(5) . . . . ?
C16 C15 C75 C76 -108.8(4) . . . . ?
C14 C15 C75 C80 -101.6(4) . . . . ?
C16 C15 C75 C80 72.6(5) . . . . ?
C80 C75 C76 F6 176.7(4) . . . . ?
C15 C75 C76 F6 -1.9(6) . . . . ?
C80 C75 C76 C77 -1.1(6) . . . . ?
C15 C75 C76 C77 -179.6(4) . . . . ?
F6 C76 C77 F7 4.7(6) . . . . ?
C75 C76 C77 F7 -177.5(4) . . . . ?
F6 C76 C77 C78 -176.8(4) . . . . ?
C75 C76 C77 C78 1.0(7) . . . . ?
F7 C77 C78 F8 -2.4(7) . . . . ?
C76 C77 C78 F8 179.0(4) . . . . ?
F7 C77 C78 C79 178.2(5) . . . . ?
C76 C77 C78 C79 -0.4(7) . . . . ?
F8 C78 C79 F9 0.7(8) . . . . ?
C77 C78 C79 F9 -179.9(5) . . . . ?
F8 C78 C79 C80 -179.5(5) . . . . ?
C77 C78 C79 C80 -0.1(8) . . . . ?
F9 C79 C80 F10 -1.2(8) . . . . ?
C78 C79 C80 F10 179.0(5) . . . . ?
F9 C79 C80 C75 179.8(5) . . . . ?
C78 C79 C80 C75 0.0(8) . . . . ?
C76 C75 C80 F10 -178.4(4) . . . . ?
C15 C75 C80 F10 0.2(6) . . . . ?
C76 C75 C80 C79 0.6(7) . . . . ?
C15 C75 C80 C79 179.2(4) . . . . ?
C19 C20 C81 C82 -172.7(3) . . . . ?
C21 C20 C81 C82 13.4(5) . . . . ?
C19 C20 C81 S3 12.7(4) . . . . ?
C21 C20 C81 S3 -161.3(2) . . . . ?
C84 S3 C81 C82 -1.3(3) . . . . ?
C84 S3 C81 C20 174.3(3) . . . . ?
C20 C81 C82 C83 -174.7(3) . . . . ?
S3 C81 C82 C83 0.6(4) . . . . ?
C81 C82 C83 C84 0.7(5) . . . . ?
C82 C83 C84 C85 179.6(4) . . . . ?
C82 C83 C84 S3 -1.7(4) . . . . ?
C81 S3 C84 C83 1.8(3) . . . . ?
C81 S3 C84 C85 -179.5(3) . . . . ?
C83 C84 C85 C86 -177.2(4) . . . . ?
S3 C84 C85 C86 4.2(6) . . . . ?
C83 C84 C85 S4 7.0(6) . . . . ?
S3 C84 C85 S4 -171.5(2) . . . . ?
C88 S4 C85 C86 0.8(5) . . . . ?
C88 S4 C85 C84 177.3(5) . . . . ?
C84 C85 C86 C87 -177.0(4) . . . . ?
S4 C85 C86 C87 -0.8(5) . . . . ?
C85 C86 C87 C88 0.3(8) . . . . ?
C86 C87 C88 S4 0.3(9) . . . . ?
C85 S4 C88 C87 -0.6(7) . . . . ?
C24 C25 C89 C94 -87.0(4) . . . . ?
C26 C25 C89 C94 91.9(4) . . . . ?
C24 C25 C89 C90 96.1(4) . . . . ?
C26 C25 C89 C90 -85.0(4) . . . . ?
C94 C89 C90 F15 -178.9(3) . . . . ?
C25 C89 C90 F15 -1.9(5) . . . . ?
C94 C89 C90 C91 0.6(5) . . . . ?
C25 C89 C90 C91 177.6(3) . . . . ?
F15 C90 C91 F14 0.9(5) . . . . ?
C89 C90 C91 F14 -178.6(3) . . . . ?
F15 C90 C91 C92 179.9(3) . . . . ?
C89 C90 C91 C92 0.5(6) . . . . ?
F14 C91 C92 F13 -0.9(5) . . . . ?
C90 C91 C92 F13 -180.0(3) . . . . ?
F14 C91 C92 C93 178.1(3) . . . . ?
C90 C91 C92 C93 -1.0(6) . . . . ?
F13 C92 C93 F12 -0.2(6) . . . . ?
C91 C92 C93 F12 -179.1(4) . . . . ?
F13 C92 C93 C94 179.5(3) . . . . ?
C91 C92 C93 C94 0.5(6) . . . . ?
C90 C89 C94 F11 179.2(3) . . . . ?
C25 C89 C94 F11 2.1(5) . . . . ?
C90 C89 C94 C93 -1.1(5) . . . . ?
C25 C89 C94 C93 -178.1(3) . . . . ?
F12 C93 C94 F11 -0.1(6) . . . . ?
C92 C93 C94 F11 -179.7(3) . . . . ?
F12 C93 C94 C89 -179.8(3) . . . . ?
C92 C93 C94 C89 0.6(6) . . . . ?
C1 C30 C95 C100 79.1(4) . . . . ?
C29 C30 C95 C100 -101.8(4) . . . . ?
C1 C30 C95 C96 -104.7(4) . . . . ?
C29 C30 C95 C96 74.3(4) . . . . ?
C100 C95 C96 F20 178.8(3) . . . . ?
C30 C95 C96 F20 2.4(4) . . . . ?
C100 C95 C96 C97 -0.8(5) . . . . ?
C30 C95 C96 C97 -177.2(3) . . . . ?
F20 C96 C97 F19 -2.9(5) . . . . ?
C95 C96 C97 F19 176.8(3) . . . . ?
F20 C96 C97 C98 177.9(3) . . . . ?
C95 C96 C97 C98 -2.5(5) . . . . ?
F19 C97 C98 F18 4.4(4) . . . . ?
C96 C97 C98 F18 -176.3(3) . . . . ?
F19 C97 C98 C99 -175.7(3) . . . . ?
C96 C97 C98 C99 3.6(5) . . . . ?
F18 C98 C99 F17 -3.5(5) . . . . ?
C97 C98 C99 F17 176.6(3) . . . . ?
F18 C98 C99 C100 178.6(3) . . . . ?
C97 C98 C99 C100 -1.3(5) . . . . ?
C96 C95 C100 F16 -175.1(3) . . . . ?
C30 C95 C100 F16 1.2(4) . . . . ?
C96 C95 C100 C99 3.1(4) . . . . ?
C30 C95 C100 C99 179.4(3) . . . . ?
F17 C99 C100 F16 -1.8(4) . . . . ?
C98 C99 C100 F16 176.1(3) . . . . ?
F17 C99 C100 C95 180.0(3) . . . . ?
C98 C99 C100 C95 -2.1(5) . . . . ?
C36 C35 C101 C102 -173.5(3) . . . . ?
C34 C35 C101 C102 12.0(5) . . . . ?
C36 C35 C101 S5 12.2(4) . . . . ?
C34 C35 C101 S5 -162.3(2) . . . . ?
C104 S5 C101 C102 -0.1(2) . . . . ?
C104 S5 C101 C35 175.2(3) . . . . ?
C35 C101 C102 C103 -175.1(3) . . . . ?
S5 C101 C102 C103 -0.2(4) . . . . ?
C101 C102 C103 C104 0.4(4) . . . . ?
C102 C103 C104 C105 179.8(3) . . . . ?
C102 C103 C104 S5 -0.4(4) . . . . ?
C101 S5 C104 C103 0.3(2) . . . . ?
C101 S5 C104 C105 -179.9(3) . . . . ?
C103 C104 C105 C106 176.5(3) . . . . ?
S5 C104 C105 C106 -3.3(5) . . . . ?
C103 C104 C105 S6 -1.2(5) . . . . ?
S5 C104 C105 S6 179.05(18) . . . . ?
C108 S6 C105 C106 0.4(3) . . . . ?
C108 S6 C105 C104 178.5(3) . . . . ?
C104 C105 C106 C107 -178.4(3) . . . . ?
S6 C105 C106 C107 -0.5(4) . . . . ?
C105 C106 C107 C108 0.3(5) . . . . ?
C106 C107 C108 S6 0.0(5) . . . . ?
C105 S6 C108 C107 -0.2(4) . . . . ?
C41 C40 C109 C110 -127.2(4) . . . . ?
C39 C40 C109 C110 50.8(5) . . . . ?
C41 C40 C109 C114 53.3(5) . . . . ?
C39 C40 C109 C114 -128.7(4) . . . . ?
C114 C109 C110 F21 -177.9(3) . . . . ?
C40 C109 C110 F21 2.6(6) . . . . ?
C114 C109 C110 C111 -0.2(6) . . . . ?
C40 C109 C110 C111 -179.6(4) . . . . ?
F21 C110 C111 F22 -3.3(6) . . . . ?
C109 C110 C111 F22 179.0(4) . . . . ?
F21 C110 C111 C112 178.5(4) . . . . ?
C109 C110 C111 C112 0.7(7) . . . . ?
F22 C111 C112 F23 0.3(7) . . . . ?
C110 C111 C112 F23 178.6(4) . . . . ?
F22 C111 C112 C113 -179.8(4) . . . . ?
C110 C111 C112 C113 -1.5(7) . . . . ?
F23 C112 C113 F24 0.8(7) . . . . ?
C111 C112 C113 F24 -179.1(4) . . . . ?
F23 C112 C113 C114 -178.3(4) . . . . ?
C111 C112 C113 C114 1.8(7) . . . . ?
F24 C113 C114 F25 -1.9(6) . . . . ?
C112 C113 C114 F25 177.3(4) . . . . ?
F24 C113 C114 C109 179.6(4) . . . . ?
C112 C113 C114 C109 -1.2(7) . . . . ?
C110 C109 C114 F25 -178.1(4) . . . . ?
C40 C109 C114 F25 1.4(6) . . . . ?
C110 C109 C114 C113 0.4(6) . . . . ?
C40 C109 C114 C113 179.9(4) . . . . ?
C49 C50 C121 C122 -172.7(3) . . . . ?
C51 C50 C121 C122 9.8(5) . . . . ?
C49 C50 C121 S7 12.4(4) . . . . ?
C51 C50 C121 S7 -165.2(2) . . . . ?
C124 S7 C121 C122 0.2(3) . . . . ?
C124 S7 C121 C50 176.0(3) . . . . ?
C50 C121 C122 C123 -176.0(3) . . . . ?
S7 C121 C122 C123 -0.5(4) . . . . ?
C121 C122 C123 C124 0.7(5) . . . . ?
C122 C123 C124 C125 -178.3(3) . . . . ?
C122 C123 C124 S7 -0.5(4) . . . . ?
C121 S7 C124 C123 0.1(3) . . . . ?
C121 S7 C124 C125 178.2(3) . . . . ?
C123 C124 C125 C126 179.9(4) . . . . ?
S7 C124 C125 C126 2.2(5) . . . . ?
C123 C124 C125 S8 3.3(5) . . . . ?
S7 C124 C125 S8 -174.4(2) . . . . ?
C128 S8 C125 C126 0.0(4) . . . . ?
C128 S8 C125 C124 177.2(4) . . . . ?
C124 C125 C126 C127 -176.9(4) . . . . ?
S8 C125 C126 C127 0.0(5) . . . . ?
C125 C126 C127 C128 0.1(6) . . . . ?
C126 C127 C128 S8 -0.1(7) . . . . ?
C125 S8 C128 C127 0.0(5) . . . . ?
C54 C55 C135 C136 -71.1(4) . . . . ?
C56 C55 C135 C136 106.6(4) . . . . ?
C54 C55 C135 C140 112.7(4) . . . . ?
C56 C55 C135 C140 -69.5(4) . . . . ?
C140 C135 C136 F35 178.5(3) . . . . ?
C55 C135 C136 F35 2.2(4) . . . . ?
C140 C135 C136 C137 1.3(5) . . . . ?
C55 C135 C136 C137 -175.1(3) . . . . ?
F35 C136 C137 F34 0.2(4) . . . . ?
C135 C136 C137 F34 177.4(3) . . . . ?
F35 C136 C137 C138 -177.6(3) . . . . ?
C135 C136 C137 C138 -0.3(5) . . . . ?
F34 C137 C138 F33 -1.3(4) . . . . ?
C136 C137 C138 F33 176.5(3) . . . . ?
F34 C137 C138 C139 -178.4(3) . . . . ?
C136 C137 C138 C139 -0.6(5) . . . . ?
F33 C138 C139 F32 2.1(5) . . . . ?
C137 C138 C139 F32 179.2(3) . . . . ?
F33 C138 C139 C140 -176.5(3) . . . . ?
C137 C138 C139 C140 0.5(5) . . . . ?
C136 C135 C140 F31 179.8(3) . . . . ?
C55 C135 C140 F31 -3.9(5) . . . . ?
C136 C135 C140 C139 -1.4(5) . . . . ?
C55 C135 C140 C139 174.9(3) . . . . ?
F32 C139 C140 F31 0.7(5) . . . . ?
C138 C139 C140 F31 179.3(3) . . . . ?
F32 C139 C140 C135 -178.2(3) . . . . ?
C138 C139 C140 C135 0.5(5) . . . . ?
C147 C148 C149 C149 -175.6(11) . . . 2_565 ?
C3 C4 N1 C1 -0.7(3) . . . . ?
C5 C4 N1 C1 173.0(3) . . . . ?
C30 C1 N1 C4 -178.7(3) . . . . ?
C2 C1 N1 C4 -0.3(3) . . . . ?
C10 C9 N2 C6 -175.1(3) . . . . ?
C8 C9 N2 C6 1.4(3) . . . . ?
C5 C6 N2 C9 173.9(3) . . . . ?
C7 C6 N2 C9 -0.6(3) . . . . ?
C10 C11 N3 C14 -179.9(3) . . . . ?
C12 C11 N3 C14 -1.3(4) . . . . ?
C15 C14 N3 C11 -174.6(3) . . . . ?
C13 C14 N3 C11 2.9(4) . . . . ?
C15 C16 N4 C19 -177.8(3) . . . . ?
C17 C16 N4 C19 0.0(4) . . . . ?
C20 C19 N4 C16 179.9(3) . . . . ?
C18 C19 N4 C16 1.3(3) . . . . ?
C22 C21 N5 C24 -2.3(3) . . . . ?
C20 C21 N5 C24 168.7(3) . . . . ?
C25 C24 N5 C21 -178.1(3) . . . . ?
C23 C24 N5 C21 0.9(3) . . . . ?
C28 C29 N6 C26 0.1(4) . . . . ?
C30 C29 N6 C26 -178.0(3) . . . . ?
C27 C26 N6 C29 -0.1(4) . . . . ?
C25 C26 N6 C29 -177.6(3) . . . . ?
C35 C34 N7 C31 172.0(3) . . . . ?
C33 C34 N7 C31 -1.8(4) . . . . ?
C60 C31 N7 C34 -174.5(3) . . . . ?
C32 C31 N7 C34 1.4(4) . . . . ?
C40 C39 N8 C36 -175.2(3) . . . . ?
C38 C39 N8 C36 1.0(4) . . . . ?
C35 C36 N8 C39 177.1(3) . . . . ?
C37 C36 N8 C39 0.5(3) . . . . ?
C45 C44 N9 C41 178.7(3) . . . . ?
C43 C44 N9 C41 -1.3(4) . . . . ?
C40 C41 N9 C44 -175.1(3) . . . . ?
C42 C41 N9 C44 2.4(4) . . . . ?
C45 C46 N10 C49 -177.9(3) . . . . ?
C47 C46 N10 C49 0.4(3) . . . . ?
C50 C49 N10 C46 176.7(3) . . . . ?
C48 C49 N10 C46 0.1(3) . . . . ?
C52 C51 N11 C54 -0.1(4) . . . . ?
C50 C51 N11 C54 176.0(3) . . . . ?
C55 C54 N11 C51 178.3(3) . . . . ?
C53 C54 N11 C51 -0.9(4) . . . . ?
C57 C56 N12 C59 -0.8(4) . . . . ?
C55 C56 N12 C59 179.0(3) . . . . ?
C58 C59 N12 C56 0.9(4) . . . . ?
C60 C59 N12 C56 -177.0(3) . . . . ?
C201 C202 C203 C204 -143(4) . . . . ?
C202 C203 C204 C205 109(4) . . . . ?
C203 C204 C205 C206 150(2) . . . . ?
C141 C142 C143 C144 -24.4(19) . . . . ?
C144 C243 C242 C241 1(4) . . . . ?
C142 C143 C144 C145 -171.4(11) . . . . ?
C142 C143 C144 C243 -176(5) . . . . ?
C242 C243 C144 C145 -175(3) . . . . ?
C242 C243 C144 C143 0.8(17) . . . . ?
C143 C144 C145 C146 -173.2(9) . . . . ?
C243 C144 C145 C146 -171.5(14) . . . . ?

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
N3 H45 N2 0.88 2.19 2.733(4) 119.9 .
N3 H45 N4 0.88 2.18 2.718(4) 118.8 .
N3 H45 S3 0.88 2.86 3.448(3) 125.4 .
N3 H45 S1 0.88 2.93 3.575(3) 131.5 .
N6 H46 N5 0.88 2.17 2.745(4) 122.2 .
N6 H46 N1 0.88 2.25 2.817(4) 122.0 .
N12 H47 N11 0.88 2.17 2.758(4) 123.6 .
N12 H47 N7 0.88 2.22 2.786(4) 121.9 .
N9 H98 N10 0.88 2.18 2.739(4) 121.0 .
N9 H98 N8 0.88 2.23 2.758(4) 118.0 .
N9 H98 S7 0.88 2.81 3.484(3) 134.1 .
N9 H98 S5 0.88 2.89 3.454(3) 123.7 .
N3 H45 N4 0.88 2.18 2.718(4) 118.8 .
N3 H45 N2 0.88 2.19 2.733(4) 119.9 .
N3 H45 S3 0.88 2.86 3.448(3) 125.4 .
N3 H45 S1 0.88 2.93 3.575(3) 131.5 .
N6 H46 N5 0.88 2.17 2.745(4) 122.2 .
N6 H46 N1 0.88 2.25 2.817(4) 122.0 .
N9 H98 N10 0.88 2.18 2.739(4) 121.0 .
N9 H98 N8 0.88 2.23 2.758(4) 118.0 .
N9 H98 S7 0.88 2.81 3.484(3) 134.1 .
N9 H98 S5 0.88 2.89 3.454(3) 123.7 .
N12 H47 N11 0.88 2.17 2.758(4) 123.6 .
N12 H47 N7 0.88 2.22 2.786(4) 121.9 .
N3 H45 N4 0.88 2.18 2.718(4) 118.8 .
N3 H45 N2 0.88 2.19 2.733(4) 119.9 .
N3 H45 S3 0.88 2.86 3.448(3) 125.4 .
N3 H45 S1 0.88 2.93 3.575(3) 131.5 .
N6 H46 N5 0.88 2.17 2.745(4) 122.2 .
N6 H46 N1 0.88 2.25 2.817(4) 122.0 .
N9 H98 N10 0.88 2.18 2.739(4) 121.0 .
N9 H98 N8 0.88 2.23 2.758(4) 118.0 .
N9 H98 S7 0.88 2.81 3.484(3) 134.1 .
N9 H98 S5 0.88 2.89 3.454(3) 123.7 .
N12 H47 N11 0.88 2.17 2.758(4) 123.6 .
N12 H47 N7 0.88 2.22 2.786(4) 121.9 .
N3 H45 N4 0.88 2.18 2.718(4) 118.8 .
N3 H45 N2 0.88 2.19 2.733(4) 119.9 .
N3 H45 S3 0.88 2.86 3.448(3) 125.4 .
N3 H45 S1 0.88 2.93 3.575(3) 131.5 .
N6 H46 N5 0.88 2.17 2.745(4) 122.2 .
N6 H46 N1 0.88 2.25 2.817(4) 122.0 .
N9 H98 N10 0.88 2.18 2.739(4) 121.0 .
N9 H98 N8 0.88 2.23 2.758(4) 118.0 .
N9 H98 S7 0.88 2.81 3.484(3) 134.1 .
N9 H98 S5 0.88 2.89 3.454(3) 123.7 .
N12 H47 N11 0.88 2.17 2.758(4) 123.6 .
N12 H47 N7 0.88 2.22 2.786(4) 121.9 .
N3 H45 N4 0.88 2.18 2.718(4) 118.8 .
N3 H45 N2 0.88 2.19 2.733(4) 119.9 .
N3 H45 S3 0.88 2.86 3.448(3) 125.4 .
N3 H45 S1 0.88 2.93 3.575(3) 131.5 .
N6 H46 N5 0.88 2.17 2.745(4) 122.2 .
N6 H46 N1 0.88 2.25 2.817(4) 122.0 .
N9 H98 N10 0.88 2.18 2.739(4) 121.0 .
N9 H98 N8 0.88 2.23 2.758(4) 118.0 .
N9 H98 S7 0.88 2.81 3.484(3) 134.1 .
N9 H98 S5 0.88 2.89 3.454(3) 123.7 .
N12 H47 N11 0.88 2.17 2.758(4) 123.6 .
N12 H47 N7 0.88 2.22 2.786(4) 121.9 .
N3 H45 N4 0.88 2.18 2.718(4) 118.8 .
N3 H45 N2 0.88 2.19 2.733(4) 119.9 .
N3 H45 S3 0.88 2.86 3.448(3) 125.4 .
N3 H45 S1 0.88 2.93 3.575(3) 131.5 .
N6 H46 N5 0.88 2.17 2.745(4) 122.2 .
N6 H46 N1 0.88 2.25 2.817(4) 122.0 .
N9 H98 N10 0.88 2.18 2.739(4) 121.0 .
N9 H98 N8 0.88 2.23 2.758(4) 118.0 .
N9 H98 S7 0.88 2.81 3.484(3) 134.1 .
N9 H98 S5 0.88 2.89 3.454(3) 123.7 .
N12 H47 N11 0.88 2.17 2.758(4) 123.6 .
N12 H47 N7 0.88 2.22 2.786(4) 121.9 .
N3 H45 N4 0.88 2.18 2.718(4) 118.8 .
N3 H45 N2 0.88 2.19 2.733(4) 119.9 .
N3 H45 S3 0.88 2.86 3.448(3) 125.4 .
N3 H45 S1 0.88 2.93 3.575(3) 131.5 .
N6 H46 N5 0.88 2.17 2.745(4) 122.2 .
N6 H46 N1 0.88 2.25 2.817(4) 122.0 .
N9 H98 N10 0.88 2.18 2.739(4) 121.0 .
N9 H98 N8 0.88 2.23 2.758(4) 118.0 .
N9 H98 S7 0.88 2.81 3.484(3) 134.1 .
N9 H98 S5 0.88 2.89 3.454(3) 123.7 .
N12 H47 N11 0.88 2.17 2.758(4) 123.6 .
N12 H47 N7 0.88 2.22 2.786(4) 121.9 .
N3 H45 N4 0.88 2.18 2.718(4) 118.8 .
N3 H45 N2 0.88 2.19 2.733(4) 119.9 .
N3 H45 S3 0.88 2.86 3.448(3) 125.4 .
N3 H45 S1 0.88 2.93 3.575(3) 131.5 .
N6 H46 N5 0.88 2.17 2.745(4) 122.2 .
N6 H46 N1 0.88 2.25 2.817(4) 122.0 .
N9 H98 N10 0.88 2.18 2.739(4) 121.0 .
N9 H98 N8 0.88 2.23 2.758(4) 118.0 .
N9 H98 S7 0.88 2.81 3.484(3) 134.1 .
N9 H98 S5 0.88 2.89 3.454(3) 123.7 .
N12 H47 N11 0.88 2.17 2.758(4) 123.6 .
N12 H47 N7 0.88 2.22 2.786(4) 121.9 .

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        66.00
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         1.203
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.075
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items 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_40127hm
_database_code_depnum_ccdc_archive 'CCDC 1025771'
_audit_update_record             
;
2014-09-24 deposited with the CCDC.
2014-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C78 H28 F20 N6 S6, 0.51(C7 H16), C7, 1.89(C H2 Cl2) '
_chemical_formula_sum            'C87.05 H40.13 Cl3.96 F20 N6 S6'
_chemical_formula_weight         1882.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15

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

_cell_length_a                   49.998(16)
_cell_length_b                   12.402(3)
_cell_length_c                   35.242(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 131.613(5)
_cell_angle_gamma                90.00
_cell_volume                     16338(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    8057
_cell_measurement_theta_min      25.2
_cell_measurement_theta_max      68.2

_exptl_crystal_description       Prism
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7582
_exptl_absorpt_coefficient_mu    3.592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3275
_exptl_absorpt_correction_T_max  0.8408
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            51126
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         6.72
_diffrn_reflns_theta_max         66.00
_reflns_number_total             14008
_reflns_number_gt                13144
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1218P)²+116.5793P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14008
_refine_ls_number_parameters     1182
_refine_ls_number_restraints     259
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0850
_refine_ls_wR_factor_ref         0.2299
_refine_ls_wR_factor_gt          0.2267
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.14215(11) 0.0572(3) 0.65732(16) 0.0246(8) Uani 1 1 d . . .
C2 C 0.11714(12) -0.0190(3) 0.61719(17) 0.0281(9) Uani 1 1 d . . .
H1 H 0.1080 -0.0825 0.6201 0.034 Uiso 1 1 calc R . .
C3 C 0.10951(12) 0.0181(3) 0.57501(17) 0.0282(9) Uani 1 1 d . . .
H2 H 0.0935 -0.0132 0.5421 0.034 Uiso 1 1 calc R . .
C4 C 0.13073(11) 0.1165(3) 0.58980(16) 0.0232(8) Uani 1 1 d . . .
C5 C 0.13148(11) 0.1796(3) 0.55515(15) 0.0233(8) Uani 1 1 d . . .
C6 C 0.09942(11) 0.1953(3) 0.50524(16) 0.0238(8) Uani 1 1 d . . .
C7 C 0.06297(12) 0.1633(3) 0.48088(16) 0.0270(9) Uani 1 1 d . . .
H3 H 0.0559 0.1228 0.4958 0.032 Uiso 1 1 calc R . .
C8 C 0.04146(12) 0.2023(4) 0.43327(17) 0.0306(9) Uani 1 1 d . . .
H4 H 0.0163 0.1934 0.4077 0.037 Uiso 1 1 calc R . .
C9 C 0.06442(11) 0.2608(3) 0.42872(15) 0.0265(9) Uani 1 1 d . . .
C10 C 0.05284(12) 0.3256(4) 0.38654(15) 0.0286(9) Uani 1 1 d . . .
C11 C 0.07449(12) 0.4042(4) 0.39071(16) 0.0294(9) Uani 1 1 d . . .
C12 C 0.06958(13) 0.4682(4) 0.35196(17) 0.0338(10) Uani 1 1 d . . .
H5 H 0.0492 0.4660 0.3167 0.041 Uiso 1 1 calc R . .
C13 C 0.09859(12) 0.5313(4) 0.37420(16) 0.0311(10) Uani 1 1 d . . .
H6 H 0.1024 0.5794 0.3572 0.037 Uiso 1 1 calc R . .
C14 C 0.12292(11) 0.5131(3) 0.42855(15) 0.0242(8) Uani 1 1 d . . .
C15 C 0.15532(11) 0.5613(3) 0.46776(15) 0.0227(8) Uani 1 1 d . . .
C16 C 0.17169(11) 0.5511(3) 0.51964(15) 0.0212(8) Uani 1 1 d . . .
C17 C 0.20922(11) 0.5667(3) 0.56410(15) 0.0234(8) Uani 1 1 d . . .
H7 H 0.2275 0.5897 0.5645 0.028 Uiso 1 1 calc R . .
C18 C 0.21304(11) 0.5420(3) 0.60496(15) 0.0234(8) Uani 1 1 d . . .
H8 H 0.2345 0.5428 0.6396 0.028 Uiso 1 1 calc R . .
C19 C 0.17723(10) 0.5137(3) 0.58478(15) 0.0207(8) Uani 1 1 d . . .
C20 C 0.16718(10) 0.4767(3) 0.61160(14) 0.0189(7) Uani 1 1 d . . .
C21 C 0.19408(10) 0.4762(3) 0.66694(15) 0.0207(8) Uani 1 1 d . . .
C22 C 0.22180(11) 0.5603(3) 0.69909(15) 0.0246(8) Uani 1 1 d . . .
H9 H 0.2265 0.6206 0.6876 0.030 Uiso 1 1 calc R . .
C23 C 0.23904(11) 0.5344(3) 0.74756(15) 0.0259(9) Uani 1 1 d . . .
H10 H 0.2581 0.5732 0.7770 0.031 Uiso 1 1 calc R . .
C24 C 0.22282(11) 0.4356(3) 0.74613(15) 0.0222(8) Uani 1 1 d . . .
C25 C 0.23076(11) 0.3792(3) 0.78600(15) 0.0225(8) Uani 1 1 d . . .
C26 C 0.21382(11) 0.2800(3) 0.78101(15) 0.0221(8) Uani 1 1 d . . .
C27 C 0.21736(11) 0.2230(3) 0.81913(15) 0.0241(8) Uani 1 1 d . . .
H11 H 0.2317 0.2434 0.8537 0.029 Uiso 1 1 calc R . .
C28 C 0.19601(11) 0.1325(3) 0.79642(16) 0.0261(9) Uani 1 1 d . . .
H12 H 0.1928 0.0796 0.8126 0.031 Uiso 1 1 calc R . .
C29 C 0.17982(11) 0.1321(3) 0.74516(16) 0.0234(8) Uani 1 1 d . . .
C30 C 0.15606(11) 0.0553(3) 0.70634(16) 0.0245(8) Uani 1 1 d . . .
C31 C 0.16576(11) 0.2189(3) 0.57315(15) 0.0219(8) Uani 1 1 d . . .
C32 C 0.19811(11) 0.2228(3) 0.62259(15) 0.0233(8) Uani 1 1 d . . .
H13 H 0.2007 0.2026 0.6509 0.028 Uiso 1 1 calc R . .
C33 C 0.22671(11) 0.2593(3) 0.62711(16) 0.0252(8) Uani 1 1 d . . .
H14 H 0.2505 0.2663 0.6586 0.030 Uiso 1 1 calc R . .
C34 C 0.21661(11) 0.2838(3) 0.58084(16) 0.0239(8) Uani 1 1 d . . .
C35 C 0.23833(11) 0.3227(3) 0.57011(16) 0.0243(8) Uani 1 1 d . . .
C36 C 0.22874(12) 0.3414(3) 0.52416(16) 0.0263(9) Uani 1 1 d . . .
H15 H 0.2053 0.3298 0.4925 0.032 Uiso 1 1 calc R . .
C37 C 0.25753(12) 0.3799(3) 0.52866(16) 0.0273(9) Uani 1 1 d . . .
H16 H 0.2552 0.3963 0.5003 0.033 Uiso 1 1 calc R . .
C38 C 0.28862(12) 0.3910(4) 0.57740(17) 0.0303(9) Uani 1 1 d . . .
C39 C 0.32381(12) 0.4268(4) 0.59717(18) 0.0352(10) Uani 1 1 d . . .
C40 C 0.33923(13) 0.4030(5) 0.5764(2) 0.0433(12) Uani 1 1 d . . .
H23 H 0.3284 0.3599 0.5471 0.052 Uiso 1 1 calc R . .
C41 C 0.37383(15) 0.4532(6) 0.6061(3) 0.0605(18) Uani 1 1 d . . .
H24 H 0.3886 0.4465 0.5982 0.073 Uiso 1 1 calc R . .
C42 C 0.38346(15) 0.5109(6) 0.6461(2) 0.0600(18) Uani 1 1 d . . .
H25 H 0.4054 0.5488 0.6692 0.072 Uiso 1 1 calc R . .
C49 C 0.17383(10) 0.6280(3) 0.45611(14) 0.0213(8) Uani 1 1 d . . .
C50 C 0.18121(12) 0.5907(3) 0.42659(16) 0.0261(9) Uani 1 1 d . . .
C51 C 0.19883(13) 0.6530(4) 0.41660(18) 0.0328(10) Uani 1 1 d . . .
C52 C 0.20961(12) 0.7562(4) 0.43643(17) 0.0305(9) Uani 1 1 d . . .
C53 C 0.20367(12) 0.7953(3) 0.46667(16) 0.0281(9) Uani 1 1 d . . .
C54 C 0.18565(11) 0.7320(3) 0.47554(15) 0.0238(8) Uani 1 1 d . . .
C55 C 0.25865(11) 0.4186(3) 0.83912(15) 0.0219(8) Uani 1 1 d . . .
C56 C 0.29432(11) 0.3832(3) 0.86970(16) 0.0255(8) Uani 1 1 d . . .
C57 C 0.31955(11) 0.4092(4) 0.92025(16) 0.0282(9) Uani 1 1 d . . .
C58 C 0.31057(12) 0.4711(3) 0.94268(16) 0.0286(9) Uani 1 1 d . . .
C59 C 0.27539(12) 0.5062(3) 0.91369(16) 0.0269(9) Uani 1 1 d . . .
C60 C 0.25046(11) 0.4807(3) 0.86311(16) 0.0241(8) Uani 1 1 d . . .
C61 C 0.14564(12) -0.0372(3) 0.72196(16) 0.0268(9) Uani 1 1 d . . .
C62 C 0.16619(12) -0.1294(4) 0.74436(16) 0.0314(9) Uani 1 1 d . . .
C63 C 0.15643(14) -0.2151(4) 0.75785(17) 0.0371(11) Uani 1 1 d . . .
C64 C 0.12515(17) -0.2105(4) 0.7484(2) 0.0454(13) Uani 1 1 d . . .
C65 C 0.10428(18) -0.1191(5) 0.7270(3) 0.0539(15) Uani 1 1 d . . .
C66 C 0.11452(16) -0.0333(4) 0.7143(2) 0.0437(12) Uani 1 1 d . . .
C67 C 0.13087(11) 0.4448(3) 0.58560(15) 0.0218(8) Uani 1 1 d . . .
C68 C 0.11797(11) 0.3967(3) 0.60632(16) 0.0245(8) Uani 1 1 d . . .
H17 H 0.1330 0.3765 0.6410 0.029 Uiso 1 1 calc R . .
C69 C 0.08093(11) 0.3808(3) 0.57153(16) 0.0274(9) Uani 1 1 d . . .
H18 H 0.0684 0.3472 0.5800 0.033 Uiso 1 1 calc R . .
C70 C 0.06450(11) 0.4188(3) 0.52389(16) 0.0250(8) Uani 1 1 d . . .
C71 C 0.02684(11) 0.4198(4) 0.47907(17) 0.0284(9) Uani 1 1 d . . .
C72 C 0.00996(13) 0.4674(4) 0.43299(18) 0.0391(11) Uani 1 1 d . . .
H19 H 0.0221 0.5065 0.4252 0.047 Uiso 1 1 calc R . .
C73 C -0.02760(14) 0.4520(5) 0.3982(2) 0.0454(12) Uani 1 1 d . A .
H20 H -0.0432 0.4792 0.3645 0.055 Uiso 1 1 calc R . .
C74 C -0.03913(12) 0.3945(4) 0.4179(2) 0.0393(11) Uani 1 1 d . . .
C43 C 0.01573(6) 0.3065(2) 0.33524(8) 0.0339(11) Uani 1 1 d G . .
C44 C 0.00718(7) 0.2053(2) 0.31285(11) 0.0383(12) Uani 1 1 d G . .
C45 C -0.02642(9) 0.1869(2) 0.26559(11) 0.0478(14) Uani 1 1 d G . .
C46 C -0.05147(7) 0.2696(3) 0.24072(9) 0.0482(14) Uani 1 1 d G . .
C47 C -0.04292(7) 0.3708(3) 0.26311(11) 0.0488(14) Uani 1 1 d G . .
C48 C -0.00932(8) 0.3893(2) 0.31037(11) 0.0403(12) Uani 1 1 d G . .
F1 F 0.03046(8) 0.1246(3) 0.33559(11) 0.0448(7) Uani 1 1 d . . .
F2 F -0.03452(9) 0.0894(3) 0.24420(12) 0.0585(9) Uani 1 1 d . . .
F3 F -0.08372(9) 0.2524(4) 0.19521(11) 0.0673(11) Uani 1 1 d . . .
F4 F -0.06741(9) 0.4488(3) 0.24029(12) 0.0640(10) Uani 1 1 d . . .
F5 F -0.00254(8) 0.4868(3) 0.33042(11) 0.0489(8) Uani 1 1 d . . .
F6 F 0.17203(8) 0.4898(2) 0.40776(11) 0.0391(6) Uani 1 1 d . . .
F7 F 0.20562(9) 0.6150(3) 0.38831(12) 0.0459(7) Uani 1 1 d . . .
F8 F 0.22679(8) 0.8168(2) 0.42666(11) 0.0445(7) Uani 1 1 d . . .
F9 F 0.21540(8) 0.8928(2) 0.48783(10) 0.0388(6) Uani 1 1 d . . .
F10 F 0.17977(7) 0.77364(19) 0.50476(10) 0.0323(6) Uani 1 1 d . . .
F11 F 0.30357(7) 0.3210(2) 0.84899(9) 0.0339(6) Uani 1 1 d . . .
F12 F 0.35328(7) 0.3710(2) 0.94889(10) 0.0388(6) Uani 1 1 d . . .
F13 F 0.33491(7) 0.4945(2) 0.99188(9) 0.0362(6) Uani 1 1 d . . .
F14 F 0.26595(8) 0.5632(2) 0.93568(10) 0.0356(6) Uani 1 1 d . . .
F15 F 0.21665(7) 0.5153(2) 0.83544(10) 0.0322(6) Uani 1 1 d . . .
F16 F 0.19659(7) -0.1371(2) 0.75293(12) 0.0456(7) Uani 1 1 d . . .
F17 F 0.17658(9) -0.3028(2) 0.77904(12) 0.0539(9) Uani 1 1 d . . .
F18 F 0.11501(11) -0.2943(3) 0.76050(15) 0.0662(10) Uani 1 1 d . . .
F19 F 0.07405(14) -0.1133(3) 0.7190(2) 0.0929(16) Uani 1 1 d . . .
F20 F 0.09427(11) 0.0549(3) 0.69448(19) 0.0727(12) Uani 1 1 d . . .
N1 N 0.15026(9) 0.1387(3) 0.63859(13) 0.0228(7) Uani 1 1 d . . .
N2 N 0.09871(9) 0.2546(3) 0.47164(13) 0.0248(7) Uani 1 1 d . . .
N3 N 0.10669(9) 0.4367(3) 0.43578(13) 0.0248(7) Uani 1 1 d . . .
H21 H 0.1159 0.4117 0.4657 0.030 Uiso 1 1 calc R . .
N4 N 0.15312(9) 0.5204(3) 0.53315(12) 0.0221(7) Uani 1 1 d . . .
N5 N 0.19548(9) 0.4026(3) 0.69574(12) 0.0215(7) Uani 1 1 d . . .
N6 N 0.19103(9) 0.2232(3) 0.73691(13) 0.0220(7) Uani 1 1 d . . .
H22 H 0.1845 0.2419 0.7077 0.026 Uiso 1 1 calc R . .
S1 S 0.17129(3) 0.26303(8) 0.53177(4) 0.0228(2) Uani 1 1 d . . .
S2 S 0.28301(3) 0.35390(10) 0.61929(4) 0.0324(3) Uani 1 1 d . . .
S3 S 0.35126(4) 0.50744(14) 0.65033(5) 0.0525(4) Uani 1 1 d . . .
S4 S 0.09523(3) 0.47232(8) 0.52143(4) 0.0229(2) Uani 1 1 d . . .
S5 S -0.00364(3) 0.35633(9) 0.47976(5) 0.0344(3) Uani 1 1 d . A .
S6 S -0.11142(5) 0.3993(2) 0.33219(9) 0.0501(8) Uani 0.791(8) 1 d PU A 1
C75 C -0.0763(4) 0.3656(15) 0.3918(3) 0.042(2) Uani 0.791(8) 1 d PDU A 1
C76 C -0.0885(3) 0.3128(8) 0.4136(4) 0.034(2) Uani 0.791(8) 1 d PU A 1
H26 H -0.0730 0.2864 0.4474 0.040 Uiso 0.791(8) 1 calc PR A 1
C77 C -0.1264(2) 0.3035(8) 0.3794(4) 0.049(2) Uani 0.791(8) 1 d PU A 1
H27 H -0.1392 0.2713 0.3878 0.059 Uiso 0.791(8) 1 calc PR A 1
C78 C -0.1412(2) 0.3442(8) 0.3358(4) 0.055(3) Uani 0.791(8) 1 d PU A 1
H28 H -0.1663 0.3437 0.3080 0.066 Uiso 0.791(8) 1 calc PR A 1
S6A S -0.0808(4) 0.2952(13) 0.4338(7) 0.074(4) Uani 0.209(8) 1 d PDU A 2
C75A C -0.0726(16) 0.363(6) 0.4046(17) 0.042(2) Uani 0.21 1 d PDU A 2
C77A C -0.1303(12) 0.329(3) 0.3492(19) 0.075(11) Uani 0.209(8) 1 d PDU A 2
H29 H -0.1548 0.3275 0.3190 0.090 Uiso 0.209(8) 1 calc PR A 2
C78A C -0.1158(18) 0.289(3) 0.3957(18) 0.078(11) Uani 0.209(8) 1 d PDU A 2
H30 H -0.1306 0.2576 0.4005 0.094 Uiso 0.209(8) 1 calc PR A 2
C76A C -0.1011(11) 0.373(2) 0.3554(14) 0.053(7) Uani 0.209(8) 1 d PDU A 2
H31 H -0.1020 0.4037 0.3298 0.063 Uiso 0.209(8) 1 calc PR A 2
C107 C 0.0836(3) 0.2846(10) 0.9474(5) 0.038(3) Uiso 0.492(5) 1 d P B 1
H43 H 0.1064 0.3059 0.9810 0.046 Uiso 0.492(5) 1 calc PR B 1
H44 H 0.0725 0.3504 0.9263 0.046 Uiso 0.492(5) 1 calc PR B 1
Cl3 Cl 0.09302(10) 0.1909(3) 0.91790(14) 0.0615(10) Uani 0.492(5) 1 d P B 1
Cl4 Cl 0.05637(13) 0.2339(4) 0.95503(18) 0.0812(14) Uani 0.492(5) 1 d P B 1
C108 C -0.0154(6) 0.0366(16) 0.9121(8) 0.093(5) Uiso 0.492(5) 1 d P B 1
H32 H 0.0109 0.0304 0.9351 0.112 Uiso 0.492(5) 1 calc PR B 1
H33 H -0.0250 0.0563 0.8778 0.112 Uiso 0.492(5) 1 calc PR B 1
Cl5 Cl -0.03484(9) -0.0900(3) 0.90989(16) 0.0680(12) Uani 0.492(5) 1 d P B 1
Cl6 Cl -0.0273(4) 0.1338(7) 0.9346(5) 0.218(6) Uani 0.492(5) 1 d P B 1
C204 C 0.0174(6) 0.221(3) 0.9019(10) 0.164(7) Uani 0.508(5) 1 d PDU B 2
H45 H 0.0085 0.1796 0.8715 0.197 Uiso 0.508(5) 1 calc PR B 2
H46 H 0.0149 0.2988 0.8932 0.197 Uiso 0.508(5) 1 calc PR B 2
C205 C -0.0070(6) 0.197(2) 0.9135(11) 0.153(7) Uani 0.508(5) 1 d PDU B 2
H47 H -0.0310 0.1754 0.8818 0.183 Uiso 0.508(5) 1 calc PR B 2
H48 H -0.0097 0.2627 0.9265 0.183 Uiso 0.508(5) 1 calc PR B 2
C202 C 0.0804(8) 0.271(3) 0.9365(12) 0.141(8) Uani 0.508(5) 1 d PDU B 2
H49 H 0.0692 0.3426 0.9230 0.169 Uiso 0.508(5) 1 calc PR B 2
H50 H 0.1052 0.2802 0.9691 0.169 Uiso 0.508(5) 1 calc PR B 2
C201 C 0.0800(11) 0.207(3) 0.8966(15) 0.172(11) Uani 0.508(5) 1 d PDU B 2
H51 H 0.0973 0.2394 0.8955 0.259 Uiso 0.508(5) 1 calc PR B 2
H52 H 0.0560 0.2101 0.8629 0.259 Uiso 0.508(5) 1 calc PR B 2
H53 H 0.0865 0.1310 0.9072 0.259 Uiso 0.508(5) 1 calc PR B 2
C203 C 0.0573(7) 0.197(3) 0.9445(12) 0.167(8) Uani 0.508(5) 1 d PDU B 2
H54 H 0.0619 0.1194 0.9437 0.201 Uiso 0.508(5) 1 calc PR B 2
H55 H 0.0648 0.2128 0.9779 0.201 Uiso 0.508(5) 1 calc PR B 2
C206 C 0.0088(8) 0.104(2) 0.9537(11) 0.163(7) Uani 0.508(5) 1 d PDU B 2
H56 H 0.0240 0.1351 0.9882 0.195 Uiso 0.508(5) 1 calc PR B 2
H57 H 0.0239 0.0559 0.9522 0.195 Uiso 0.508(5) 1 calc PR B 2
C207 C -0.0230(9) 0.036(3) 0.9422(14) 0.190(10) Uani 0.508(5) 1 d PDU B 2
H58 H -0.0131 -0.0207 0.9676 0.286 Uiso 0.508(5) 1 calc PR B 2
H59 H -0.0376 0.0042 0.9083 0.286 Uiso 0.508(5) 1 calc PR B 2
H60 H -0.0379 0.0844 0.9435 0.286 Uiso 0.508(5) 1 calc PR B 2
C106 C 0.1288(3) 0.3709(9) 0.7608(4) 0.109(3) Uiso 1 1 d . . .
H61 H 0.1224 0.4473 0.7594 0.131 Uiso 1 1 calc R . .
H62 H 0.1545 0.3682 0.7786 0.131 Uiso 1 1 calc R . .
Cl1 Cl 0.12177(7) 0.2981(2) 0.79598(9) 0.1033(8) Uani 1 1 d . . .
Cl2 Cl 0.10439(11) 0.3246(3) 0.69921(12) 0.1324(11) Uani 1 1 d . . .
C211 C 0.0266(10) 0.149(3) 0.7017(14) 0.304(12) Uani 1 1 d DU . .
C213 C 0.0152(11) 0.284(3) 0.7398(16) 0.345(12) Uani 1 1 d DU . .
C212 C 0.0457(7) 0.229(3) 0.7467(15) 0.355(12) Uani 1 1 d DU . .
C214 C 0.0000 0.191(4) 0.7500 0.358(13) Uani 1 2 d SDU . .


_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
C1 C30 1.368(6) . ?
C1 N1 1.406(5) . ?
C1 C2 1.452(6) . ?
C2 C3 1.347(6) . ?
C2 H1 0.9500 . ?
C3 C4 1.467(6) . ?
C3 H2 0.9500 . ?
C4 N1 1.325(5) . ?
C4 C5 1.472(5) . ?
C5 C6 1.399(6) . ?
C5 C31 1.461(6) . ?
C6 N2 1.374(5) . ?
C6 C7 1.462(6) . ?
C7 C8 1.345(6) . ?
C7 H3 0.9500 . ?
C8 C9 1.454(6) . ?
C8 H4 0.9500 . ?
C9 N2 1.338(6) . ?
C9 C10 1.431(6) . ?
C10 C11 1.390(6) . ?
C10 C43 1.521(5) . ?
C11 N3 1.371(5) . ?
C11 C12 1.453(6) . ?
C12 C13 1.349(6) . ?
C12 H5 0.9500 . ?
C13 C14 1.451(6) . ?
C13 H6 0.9500 . ?
C14 N3 1.377(5) . ?
C14 C15 1.385(6) . ?
C15 C16 1.428(5) . ?
C15 C49 1.489(5) . ?
C16 N4 1.350(5) . ?
C16 C17 1.452(6) . ?
C17 C18 1.356(6) . ?
C17 H7 0.9500 . ?
C18 C19 1.464(6) . ?
C18 H8 0.9500 . ?
C19 N4 1.363(5) . ?
C19 C20 1.409(5) . ?
C20 C67 1.443(6) . ?
C20 C21 1.459(5) . ?
C21 N5 1.332(5) . ?
C21 C22 1.485(5) . ?
C22 C23 1.345(6) . ?
C22 H9 0.9500 . ?
C23 C24 1.452(6) . ?
C23 H10 0.9500 . ?
C24 C25 1.371(6) . ?
C24 N5 1.402(5) . ?
C25 C26 1.436(6) . ?
C25 C55 1.491(6) . ?
C26 N6 1.363(5) . ?
C26 C27 1.421(5) . ?
C27 C28 1.381(6) . ?
C27 H11 0.9500 . ?
C28 C29 1.406(6) . ?
C28 H12 0.9500 . ?
C29 N6 1.375(5) . ?
C29 C30 1.426(6) . ?
C30 C61 1.507(5) . ?
C31 C32 1.382(6) . ?
C31 S1 1.743(4) . ?
C32 C33 1.405(6) . ?
C32 H13 0.9500 . ?
C33 C34 1.383(6) . ?
C33 H14 0.9500 . ?
C34 C35 1.449(6) . ?
C34 S1 1.728(4) . ?
C35 C36 1.369(6) . ?
C35 S2 1.733(4) . ?
C36 C37 1.422(6) . ?
C36 H15 0.9500 . ?
C37 C38 1.356(6) . ?
C37 H16 0.9500 . ?
C38 C39 1.466(6) . ?
C38 S2 1.738(4) . ?
C39 C40 1.401(7) . ?
C39 S3 1.726(5) . ?
C40 C41 1.440(8) . ?
C40 H23 0.9500 . ?
C41 C42 1.355(10) . ?
C41 H24 0.9500 . ?
C42 S3 1.712(6) . ?
C42 H25 0.9500 . ?
C49 C54 1.394(6) . ?
C49 C50 1.394(6) . ?
C50 F6 1.347(5) . ?
C50 C51 1.382(6) . ?
C51 F7 1.335(5) . ?
C51 C52 1.384(7) . ?
C52 F8 1.346(5) . ?
C52 C53 1.371(6) . ?
C53 F9 1.335(5) . ?
C53 C54 1.379(6) . ?
C54 F10 1.348(5) . ?
C55 C60 1.391(6) . ?
C55 C56 1.408(6) . ?
C56 F11 1.338(5) . ?
C56 C57 1.373(6) . ?
C57 F12 1.351(5) . ?
C57 C58 1.374(6) . ?
C58 F13 1.330(5) . ?
C58 C59 1.393(7) . ?
C59 F14 1.345(5) . ?
C59 C60 1.371(6) . ?
C60 F15 1.343(5) . ?
C61 C62 1.382(6) . ?
C61 C66 1.391(7) . ?
C62 F16 1.342(6) . ?
C62 C63 1.379(6) . ?
C63 F17 1.325(6) . ?
C63 C64 1.366(8) . ?
C64 F18 1.345(5) . ?
C64 C65 1.376(9) . ?
C65 F19 1.342(7) . ?
C65 C66 1.379(7) . ?
C66 F20 1.331(6) . ?
C67 C68 1.389(5) . ?
C67 S4 1.748(4) . ?
C68 C69 1.398(6) . ?
C68 H17 0.9500 . ?
C69 C70 1.373(6) . ?
C69 H18 0.9500 . ?
C70 C71 1.446(6) . ?
C70 S4 1.727(4) . ?
C71 C72 1.370(7) . ?
C71 S5 1.730(4) . ?
C72 C73 1.417(7) . ?
C72 H19 0.9500 . ?
C73 C74 1.362(8) . ?
C73 H20 0.9500 . ?
C74 C75A 1.46(7) . ?
C74 C75 1.470(17) . ?
C74 S5 1.728(6) . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C44 F1 1.327(4) . ?
C44 C45 1.3900 . ?
C45 F2 1.337(4) . ?
C45 C46 1.3900 . ?
C46 F3 1.335(4) . ?
C46 C47 1.3900 . ?
C47 F4 1.331(5) . ?
C47 C48 1.3900 . ?
C48 F5 1.326(4) . ?
N3 H21 0.8800 . ?
N6 H22 0.8800 . ?
S6 C75 1.666(12) . ?
S6 C78 1.716(9) . ?
C75 C76 1.415(19) . ?
C76 C77 1.422(13) . ?
C76 H26 0.9500 . ?
C77 C78 1.288(14) . ?
C77 H27 0.9500 . ?
C78 H28 0.9500 . ?
S6A C78A 1.32(6) . ?
S6A C75A 1.58(8) . ?
C75A C76A 1.33(3) . ?
C77A C78A 1.37(3) . ?
C77A C76A 1.44(3) . ?
C77A H29 0.9500 . ?
C78A H30 0.9500 . ?
C76A H31 0.9500 . ?
C107 Cl4 1.672(13) . ?
C107 Cl3 1.820(13) . ?
C107 H43 0.9900 . ?
C107 H44 0.9900 . ?
C108 Cl6 1.75(2) . ?
C108 Cl5 1.82(2) . ?
C108 H32 0.9900 . ?
C108 H33 0.9900 . ?
C204 C203 1.53(3) . ?
C204 C205 1.55(2) . ?
C204 H45 0.9900 . ?
C204 H46 0.9900 . ?
C205 C206 1.57(2) . ?
C205 H47 0.9900 . ?
C205 H48 0.9900 . ?
C202 C201 1.60(3) . ?
C202 C203 1.63(2) . ?
C202 H49 0.9900 . ?
C202 H50 0.9900 . ?
C201 H51 0.9800 . ?
C201 H52 0.9800 . ?
C201 H53 0.9800 . ?
C203 H54 0.9900 . ?
C203 H55 0.9900 . ?
C206 C207 1.59(2) . ?
C206 H56 0.9900 . ?
C206 H57 0.9900 . ?
C207 H58 0.9800 . ?
C207 H59 0.9800 . ?
C207 H60 0.9800 . ?
C106 Cl2 1.735(11) . ?
C106 Cl1 1.747(11) . ?
C106 H61 0.9900 . ?
C106 H62 0.9900 . ?
C211 C212 1.55(3) . ?
C213 C212 1.53(3) . ?
C213 C214 1.54(3) . ?
C214 C213 1.54(3) 2_556 ?

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
C30 C1 N1 122.8(4) . . ?
C30 C1 C2 127.2(4) . . ?
N1 C1 C2 109.9(3) . . ?
C3 C2 C1 106.4(4) . . ?
C3 C2 H1 126.8 . . ?
C1 C2 H1 126.8 . . ?
C2 C3 C4 106.5(4) . . ?
C2 C3 H2 126.7 . . ?
C4 C3 H2 126.7 . . ?
N1 C4 C3 111.7(3) . . ?
N1 C4 C5 124.3(4) . . ?
C3 C4 C5 123.9(4) . . ?
C6 C5 C31 122.3(3) . . ?
C6 C5 C4 118.6(4) . . ?
C31 C5 C4 119.1(4) . . ?
N2 C6 C5 120.7(4) . . ?
N2 C6 C7 109.3(4) . . ?
C5 C6 C7 129.9(4) . . ?
C8 C7 C6 106.7(4) . . ?
C8 C7 H3 126.7 . . ?
C6 C7 H3 126.7 . . ?
C7 C8 C9 106.3(4) . . ?
C7 C8 H4 126.8 . . ?
C9 C8 H4 126.8 . . ?
N2 C9 C10 122.5(4) . . ?
N2 C9 C8 111.1(4) . . ?
C10 C9 C8 126.2(4) . . ?
C11 C10 C9 122.3(4) . . ?
C11 C10 C43 119.0(4) . . ?
C9 C10 C43 118.7(3) . . ?
N3 C11 C10 124.1(4) . . ?
N3 C11 C12 105.3(4) . . ?
C10 C11 C12 130.6(4) . . ?
C13 C12 C11 109.0(4) . . ?
C13 C12 H5 125.5 . . ?
C11 C12 H5 125.5 . . ?
C12 C13 C14 108.2(4) . . ?
C12 C13 H6 125.9 . . ?
C14 C13 H6 125.9 . . ?
N3 C14 C15 123.7(4) . . ?
N3 C14 C13 105.7(3) . . ?
C15 C14 C13 130.5(4) . . ?
C14 C15 C16 122.4(3) . . ?
C14 C15 C49 119.6(3) . . ?
C16 C15 C49 118.0(3) . . ?
N4 C16 C15 122.2(4) . . ?
N4 C16 C17 110.8(3) . . ?
C15 C16 C17 126.9(3) . . ?
C18 C17 C16 106.6(3) . . ?
C18 C17 H7 126.7 . . ?
C16 C17 H7 126.7 . . ?
C17 C18 C19 105.9(3) . . ?
C17 C18 H8 127.1 . . ?
C19 C18 H8 127.1 . . ?
N4 C19 C20 121.5(4) . . ?
N4 C19 C18 110.2(3) . . ?
C20 C19 C18 128.1(4) . . ?
C19 C20 C67 121.5(3) . . ?
C19 C20 C21 118.4(3) . . ?
C67 C20 C21 120.1(3) . . ?
N5 C21 C20 123.8(3) . . ?
N5 C21 C22 110.5(3) . . ?
C20 C21 C22 125.6(3) . . ?
C23 C22 C21 106.7(3) . . ?
C23 C22 H9 126.6 . . ?
C21 C22 H9 126.6 . . ?
C22 C23 C24 106.6(4) . . ?
C22 C23 H10 126.7 . . ?
C24 C23 H10 126.7 . . ?
C25 C24 N5 121.6(4) . . ?
C25 C24 C23 128.3(4) . . ?
N5 C24 C23 110.1(3) . . ?
C24 C25 C26 124.4(4) . . ?
C24 C25 C55 120.8(4) . . ?
C26 C25 C55 114.7(3) . . ?
N6 C26 C27 107.8(3) . . ?
N6 C26 C25 124.1(3) . . ?
C27 C26 C25 128.1(4) . . ?
C28 C27 C26 107.1(4) . . ?
C28 C27 H11 126.5 . . ?
C26 C27 H11 126.5 . . ?
C27 C28 C29 108.1(4) . . ?
C27 C28 H12 125.9 . . ?
C29 C28 H12 125.9 . . ?
N6 C29 C28 107.6(4) . . ?
N6 C29 C30 122.9(4) . . ?
C28 C29 C30 129.6(4) . . ?
C1 C30 C29 126.9(4) . . ?
C1 C30 C61 117.7(4) . . ?
C29 C30 C61 115.3(4) . . ?
C32 C31 C5 127.7(4) . . ?
C32 C31 S1 109.9(3) . . ?
C5 C31 S1 122.3(3) . . ?
C31 C32 C33 113.9(4) . . ?
C31 C32 H13 123.1 . . ?
C33 C32 H13 123.1 . . ?
C34 C33 C32 112.9(4) . . ?
C34 C33 H14 123.5 . . ?
C32 C33 H14 123.5 . . ?
C33 C34 C35 129.1(4) . . ?
C33 C34 S1 110.9(3) . . ?
C35 C34 S1 120.0(3) . . ?
C36 C35 C34 129.1(4) . . ?
C36 C35 S2 110.6(3) . . ?
C34 C35 S2 120.3(3) . . ?
C35 C36 C37 113.0(4) . . ?
C35 C36 H15 123.5 . . ?
C37 C36 H15 123.5 . . ?
C38 C37 C36 113.5(4) . . ?
C38 C37 H16 123.2 . . ?
C36 C37 H16 123.2 . . ?
C37 C38 C39 129.6(4) . . ?
C37 C38 S2 110.7(3) . . ?
C39 C38 S2 119.8(3) . . ?
C40 C39 C38 126.2(5) . . ?
C40 C39 S3 111.8(4) . . ?
C38 C39 S3 122.0(4) . . ?
C39 C40 C41 110.1(5) . . ?
C39 C40 H23 125.0 . . ?
C41 C40 H23 125.0 . . ?
C42 C41 C40 114.1(5) . . ?
C42 C41 H24 122.9 . . ?
C40 C41 H24 122.9 . . ?
C41 C42 S3 111.9(4) . . ?
C41 C42 H25 124.0 . . ?
S3 C42 H25 124.0 . . ?
C54 C49 C50 116.0(4) . . ?
C54 C49 C15 121.1(3) . . ?
C50 C49 C15 122.9(4) . . ?
F6 C50 C51 117.4(4) . . ?
F6 C50 C49 120.2(4) . . ?
C51 C50 C49 122.3(4) . . ?
F7 C51 C50 120.9(4) . . ?
F7 C51 C52 119.8(4) . . ?
C50 C51 C52 119.3(4) . . ?
F8 C52 C53 120.4(4) . . ?
F8 C52 C51 119.2(4) . . ?
C53 C52 C51 120.4(4) . . ?
F9 C53 C52 120.9(4) . . ?
F9 C53 C54 120.0(4) . . ?
C52 C53 C54 119.1(4) . . ?
F10 C54 C53 117.5(4) . . ?
F10 C54 C49 119.6(3) . . ?
C53 C54 C49 122.9(4) . . ?
C60 C55 C56 116.2(4) . . ?
C60 C55 C25 122.5(4) . . ?
C56 C55 C25 120.8(4) . . ?
F11 C56 C57 119.4(4) . . ?
F11 C56 C55 118.9(4) . . ?
C57 C56 C55 121.7(4) . . ?
F12 C57 C56 120.2(4) . . ?
F12 C57 C58 119.2(4) . . ?
C56 C57 C58 120.5(4) . . ?
F13 C58 C57 120.4(4) . . ?
F13 C58 C59 120.3(4) . . ?
C57 C58 C59 119.3(4) . . ?
F14 C59 C60 120.5(4) . . ?
F14 C59 C58 119.8(4) . . ?
C60 C59 C58 119.7(4) . . ?
F15 C60 C59 119.3(4) . . ?
F15 C60 C55 118.2(4) . . ?
C59 C60 C55 122.5(4) . . ?
C62 C61 C66 116.8(4) . . ?
C62 C61 C30 122.1(4) . . ?
C66 C61 C30 121.0(4) . . ?
F16 C62 C63 118.3(4) . . ?
F16 C62 C61 119.3(4) . . ?
C63 C62 C61 122.4(5) . . ?
F17 C63 C64 119.4(4) . . ?
F17 C63 C62 121.0(5) . . ?
C64 C63 C62 119.5(5) . . ?
F18 C64 C63 120.1(5) . . ?
F18 C64 C65 120.1(5) . . ?
C63 C64 C65 119.8(4) . . ?
F19 C65 C64 119.8(5) . . ?
F19 C65 C66 120.0(5) . . ?
C64 C65 C66 120.2(5) . . ?
F20 C66 C65 119.2(5) . . ?
F20 C66 C61 119.6(4) . . ?
C65 C66 C61 121.2(5) . . ?
C68 C67 C20 127.7(4) . . ?
C68 C67 S4 109.5(3) . . ?
C20 C67 S4 122.7(3) . . ?
C67 C68 C69 114.0(4) . . ?
C67 C68 H17 123.0 . . ?
C69 C68 H17 123.0 . . ?
C70 C69 C68 113.1(4) . . ?
C70 C69 H18 123.4 . . ?
C68 C69 H18 123.4 . . ?
C69 C70 C71 128.8(4) . . ?
C69 C70 S4 111.3(3) . . ?
C71 C70 S4 119.9(3) . . ?
C72 C71 C70 129.0(4) . . ?
C72 C71 S5 111.0(3) . . ?
C70 C71 S5 120.1(3) . . ?
C71 C72 C73 112.7(5) . . ?
C71 C72 H19 123.6 . . ?
C73 C72 H19 123.6 . . ?
C74 C73 C72 113.3(5) . . ?
C74 C73 H20 123.3 . . ?
C72 C73 H20 123.3 . . ?
C73 C74 C75A 139(2) . . ?
C73 C74 C75 126.6(7) . . ?
C75A C74 C75 14(2) . . ?
C73 C74 S5 111.0(4) . . ?
C75A C74 S5 109(2) . . ?
C75 C74 S5 122.3(6) . . ?
C44 C43 C48 120.0 . . ?
C44 C43 C10 119.2(3) . . ?
C48 C43 C10 120.8(3) . . ?
F1 C44 C43 121.5(2) . . ?
F1 C44 C45 118.5(2) . . ?
C43 C44 C45 120.0 . . ?
F2 C45 C44 119.8(3) . . ?
F2 C45 C46 120.2(3) . . ?
C44 C45 C46 120.0 . . ?
F3 C46 C47 119.8(3) . . ?
F3 C46 C45 120.2(3) . . ?
C47 C46 C45 120.0 . . ?
F4 C47 C46 120.0(3) . . ?
F4 C47 C48 119.9(3) . . ?
C46 C47 C48 120.0 . . ?
F5 C48 C47 117.8(2) . . ?
F5 C48 C43 122.2(2) . . ?
C47 C48 C43 120.0 . . ?
C4 N1 C1 105.4(3) . . ?
C9 N2 C6 106.6(3) . . ?
C11 N3 C14 111.8(3) . . ?
C11 N3 H21 124.1 . . ?
C14 N3 H21 124.1 . . ?
C16 N4 C19 106.4(3) . . ?
C21 N5 C24 106.2(3) . . ?
C26 N6 C29 109.4(3) . . ?
C26 N6 H22 125.3 . . ?
C29 N6 H22 125.3 . . ?
C34 S1 C31 92.31(19) . . ?
C35 S2 C38 92.2(2) . . ?
C42 S3 C39 92.1(3) . . ?
C70 S4 C67 92.11(19) . . ?
C74 S5 C71 92.0(2) . . ?
C75 S6 C78 92.6(7) . . ?
C76 C75 C74 126.5(9) . . ?
C76 C75 S6 109.2(10) . . ?
C74 C75 S6 124.2(11) . . ?
C75 C76 C77 112.9(9) . . ?
C75 C76 H26 123.5 . . ?
C77 C76 H26 123.5 . . ?
C78 C77 C76 111.3(8) . . ?
C78 C77 H27 124.3 . . ?
C76 C77 H27 124.3 . . ?
C77 C78 S6 114.0(6) . . ?
C77 C78 H28 123.0 . . ?
S6 C78 H28 123.0 . . ?
C78A S6A C75A 96(4) . . ?
C76A C75A C74 114(5) . . ?
C76A C75A S6A 113(5) . . ?
C74 C75A S6A 132(3) . . ?
C78A C77A C76A 106(5) . . ?
C78A C77A H29 127.0 . . ?
C76A C77A H29 127.0 . . ?
S6A C78A C77A 119(6) . . ?
S6A C78A H30 120.3 . . ?
C77A C78A H30 120.3 . . ?
C75A C76A C77A 105(5) . . ?
C75A C76A H31 127.4 . . ?
C77A C76A H31 127.4 . . ?
Cl4 C107 Cl3 113.5(7) . . ?
Cl4 C107 H43 108.9 . . ?
Cl3 C107 H43 108.9 . . ?
Cl4 C107 H44 108.9 . . ?
Cl3 C107 H44 108.9 . . ?
H43 C107 H44 107.7 . . ?
Cl6 C108 Cl5 106.3(12) . . ?
Cl6 C108 H32 110.5 . . ?
Cl5 C108 H32 110.5 . . ?
Cl6 C108 H33 110.5 . . ?
Cl5 C108 H33 110.5 . . ?
H32 C108 H33 108.7 . . ?
C203 C204 C205 116.3(16) . . ?
C203 C204 H45 108.2 . . ?
C205 C204 H45 108.2 . . ?
C203 C204 H46 108.2 . . ?
C205 C204 H46 108.2 . . ?
H45 C204 H46 107.4 . . ?
C204 C205 C206 111.6(15) . . ?
C204 C205 H47 109.3 . . ?
C206 C205 H47 109.3 . . ?
C204 C205 H48 109.3 . . ?
C206 C205 H48 109.3 . . ?
H47 C205 H48 108.0 . . ?
C201 C202 C203 105.8(18) . . ?
C201 C202 H49 110.6 . . ?
C203 C202 H49 110.6 . . ?
C201 C202 H50 110.6 . . ?
C203 C202 H50 110.6 . . ?
H49 C202 H50 108.7 . . ?
C202 C201 H51 109.5 . . ?
C202 C201 H52 109.5 . . ?
H51 C201 H52 109.5 . . ?
C202 C201 H53 109.5 . . ?
H51 C201 H53 109.5 . . ?
H52 C201 H53 109.5 . . ?
C204 C203 C202 109.1(18) . . ?
C204 C203 H54 109.9 . . ?
C202 C203 H54 109.9 . . ?
C204 C203 H55 109.9 . . ?
C202 C203 H55 109.9 . . ?
H54 C203 H55 108.3 . . ?
C205 C206 C207 109.6(18) . . ?
C205 C206 H56 109.8 . . ?
C207 C206 H56 109.8 . . ?
C205 C206 H57 109.8 . . ?
C207 C206 H57 109.8 . . ?
H56 C206 H57 108.2 . . ?
C206 C207 H58 109.5 . . ?
C206 C207 H59 109.5 . . ?
H58 C207 H59 109.5 . . ?
C206 C207 H60 109.5 . . ?
H58 C207 H60 109.5 . . ?
H59 C207 H60 109.5 . . ?
Cl2 C106 Cl1 114.3(7) . . ?
Cl2 C106 H61 108.7 . . ?
Cl1 C106 H61 108.7 . . ?
Cl2 C106 H62 108.7 . . ?
Cl1 C106 H62 108.7 . . ?
H61 C106 H62 107.6 . . ?
C212 C213 C214 103.2(19) . . ?
C213 C212 C211 104(2) . . ?
C213 C214 C213 84(4) 2_556 . ?

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
C30 C1 C2 C3 176.7(4) . . . . ?
N1 C1 C2 C3 -2.1(5) . . . . ?
C1 C2 C3 C4 1.4(5) . . . . ?
C2 C3 C4 N1 -0.3(5) . . . . ?
C2 C3 C4 C5 177.0(4) . . . . ?
N1 C4 C5 C6 -142.4(4) . . . . ?
C3 C4 C5 C6 40.7(6) . . . . ?
N1 C4 C5 C31 40.6(6) . . . . ?
C3 C4 C5 C31 -136.2(4) . . . . ?
C31 C5 C6 N2 -3.8(6) . . . . ?
C4 C5 C6 N2 179.3(4) . . . . ?
C31 C5 C6 C7 -179.2(4) . . . . ?
C4 C5 C6 C7 4.0(6) . . . . ?
N2 C6 C7 C8 1.0(5) . . . . ?
C5 C6 C7 C8 176.8(4) . . . . ?
C6 C7 C8 C9 -1.6(5) . . . . ?
C7 C8 C9 N2 1.8(5) . . . . ?
C7 C8 C9 C10 -172.8(4) . . . . ?
N2 C9 C10 C11 -14.5(7) . . . . ?
C8 C9 C10 C11 159.5(5) . . . . ?
N2 C9 C10 C43 164.6(4) . . . . ?
C8 C9 C10 C43 -21.4(7) . . . . ?
C9 C10 C11 N3 -8.3(7) . . . . ?
C43 C10 C11 N3 172.6(4) . . . . ?
C9 C10 C11 C12 171.5(5) . . . . ?
C43 C10 C11 C12 -7.6(8) . . . . ?
N3 C11 C12 C13 2.3(6) . . . . ?
C10 C11 C12 C13 -177.6(5) . . . . ?
C11 C12 C13 C14 -1.9(6) . . . . ?
C12 C13 C14 N3 0.7(5) . . . . ?
C12 C13 C14 C15 -176.9(5) . . . . ?
N3 C14 C15 C16 -12.0(7) . . . . ?
C13 C14 C15 C16 165.3(4) . . . . ?
N3 C14 C15 C49 169.2(4) . . . . ?
C13 C14 C15 C49 -13.6(7) . . . . ?
C14 C15 C16 N4 -18.5(6) . . . . ?
C49 C15 C16 N4 160.4(4) . . . . ?
C14 C15 C16 C17 158.9(4) . . . . ?
C49 C15 C16 C17 -22.3(6) . . . . ?
N4 C16 C17 C18 1.5(5) . . . . ?
C15 C16 C17 C18 -176.1(4) . . . . ?
C16 C17 C18 C19 -1.3(4) . . . . ?
C17 C18 C19 N4 0.8(5) . . . . ?
C17 C18 C19 C20 176.4(4) . . . . ?
N4 C19 C20 C67 -0.3(6) . . . . ?
C18 C19 C20 C67 -175.5(4) . . . . ?
N4 C19 C20 C21 -177.4(4) . . . . ?
C18 C19 C20 C21 7.5(6) . . . . ?
C19 C20 C21 N5 -146.2(4) . . . . ?
C67 C20 C21 N5 36.7(6) . . . . ?
C19 C20 C21 C22 38.4(6) . . . . ?
C67 C20 C21 C22 -138.7(4) . . . . ?
N5 C21 C22 C23 -1.0(5) . . . . ?
C20 C21 C22 C23 174.8(4) . . . . ?
C21 C22 C23 C24 0.5(5) . . . . ?
C22 C23 C24 C25 -178.5(4) . . . . ?
C22 C23 C24 N5 0.1(5) . . . . ?
N5 C24 C25 C26 3.3(6) . . . . ?
C23 C24 C25 C26 -178.3(4) . . . . ?
N5 C24 C25 C55 -176.8(4) . . . . ?
C23 C24 C25 C55 1.6(6) . . . . ?
C24 C25 C26 N6 8.5(6) . . . . ?
C55 C25 C26 N6 -171.4(4) . . . . ?
C24 C25 C26 C27 -172.1(4) . . . . ?
C55 C25 C26 C27 8.0(6) . . . . ?
N6 C26 C27 C28 -0.5(5) . . . . ?
C25 C26 C27 C28 -180.0(4) . . . . ?
C26 C27 C28 C29 0.8(5) . . . . ?
C27 C28 C29 N6 -0.9(5) . . . . ?
C27 C28 C29 C30 178.9(4) . . . . ?
N1 C1 C30 C29 0.6(7) . . . . ?
C2 C1 C30 C29 -178.1(4) . . . . ?
N1 C1 C30 C61 -179.3(4) . . . . ?
C2 C1 C30 C61 2.1(6) . . . . ?
N6 C29 C30 C1 2.4(7) . . . . ?
C28 C29 C30 C1 -177.3(4) . . . . ?
N6 C29 C30 C61 -177.7(4) . . . . ?
C28 C29 C30 C61 2.5(6) . . . . ?
C6 C5 C31 C32 169.7(4) . . . . ?
C4 C5 C31 C32 -13.5(6) . . . . ?
C6 C5 C31 S1 -13.7(5) . . . . ?
C4 C5 C31 S1 163.2(3) . . . . ?
C5 C31 C32 C33 176.4(4) . . . . ?
S1 C31 C32 C33 -0.6(4) . . . . ?
C31 C32 C33 C34 -0.1(5) . . . . ?
C32 C33 C34 C35 -179.6(4) . . . . ?
C32 C33 C34 S1 0.8(5) . . . . ?
C33 C34 C35 C36 176.1(4) . . . . ?
S1 C34 C35 C36 -4.4(6) . . . . ?
C33 C34 C35 S2 -4.7(6) . . . . ?
S1 C34 C35 S2 174.9(2) . . . . ?
C34 C35 C36 C37 179.9(4) . . . . ?
S2 C35 C36 C37 0.6(5) . . . . ?
C35 C36 C37 C38 -0.3(6) . . . . ?
C36 C37 C38 C39 179.2(5) . . . . ?
C36 C37 C38 S2 -0.1(5) . . . . ?
C37 C38 C39 C40 -37.6(8) . . . . ?
S2 C38 C39 C40 141.6(5) . . . . ?
C37 C38 C39 S3 141.6(5) . . . . ?
S2 C38 C39 S3 -39.2(6) . . . . ?
C38 C39 C40 C41 179.4(5) . . . . ?
S3 C39 C40 C41 0.1(6) . . . . ?
C39 C40 C41 C42 -0.1(7) . . . . ?
C40 C41 C42 S3 0.1(7) . . . . ?
C14 C15 C49 C54 128.9(4) . . . . ?
C16 C15 C49 C54 -50.0(6) . . . . ?
C14 C15 C49 C50 -52.7(6) . . . . ?
C16 C15 C49 C50 128.4(4) . . . . ?
C54 C49 C50 F6 177.5(4) . . . . ?
C15 C49 C50 F6 -1.0(6) . . . . ?
C54 C49 C50 C51 -0.7(6) . . . . ?
C15 C49 C50 C51 -179.1(4) . . . . ?
F6 C50 C51 F7 1.6(7) . . . . ?
C49 C50 C51 F7 179.8(4) . . . . ?
F6 C50 C51 C52 -178.2(4) . . . . ?
C49 C50 C51 C52 0.0(7) . . . . ?
F7 C51 C52 F8 0.2(7) . . . . ?
C50 C51 C52 F8 180.0(4) . . . . ?
F7 C51 C52 C53 -178.2(4) . . . . ?
C50 C51 C52 C53 1.6(7) . . . . ?
F8 C52 C53 F9 -1.4(7) . . . . ?
C51 C52 C53 F9 177.0(4) . . . . ?
F8 C52 C53 C54 179.2(4) . . . . ?
C51 C52 C53 C54 -2.4(7) . . . . ?
F9 C53 C54 F10 1.7(6) . . . . ?
C52 C53 C54 F10 -178.9(4) . . . . ?
F9 C53 C54 C49 -177.7(4) . . . . ?
C52 C53 C54 C49 1.7(7) . . . . ?
C50 C49 C54 F10 -179.5(4) . . . . ?
C15 C49 C54 F10 -1.0(6) . . . . ?
C50 C49 C54 C53 -0.2(6) . . . . ?
C15 C49 C54 C53 178.3(4) . . . . ?
C24 C25 C55 C60 95.0(5) . . . . ?
C26 C25 C55 C60 -85.1(5) . . . . ?
C24 C25 C55 C56 -93.1(5) . . . . ?
C26 C25 C55 C56 86.8(5) . . . . ?
C60 C55 C56 F11 178.4(4) . . . . ?
C25 C55 C56 F11 5.9(6) . . . . ?
C60 C55 C56 C57 -0.4(6) . . . . ?
C25 C55 C56 C57 -172.8(4) . . . . ?
F11 C56 C57 F12 -0.9(6) . . . . ?
C55 C56 C57 F12 177.9(4) . . . . ?
F11 C56 C57 C58 -178.7(4) . . . . ?
C55 C56 C57 C58 0.1(7) . . . . ?
F12 C57 C58 F13 0.9(6) . . . . ?
C56 C57 C58 F13 178.7(4) . . . . ?
F12 C57 C58 C59 -177.0(4) . . . . ?
C56 C57 C58 C59 0.8(6) . . . . ?
F13 C58 C59 F14 -0.6(6) . . . . ?
C57 C58 C59 F14 177.3(4) . . . . ?
F13 C58 C59 C60 -179.3(4) . . . . ?
C57 C58 C59 C60 -1.4(6) . . . . ?
F14 C59 C60 F15 1.5(6) . . . . ?
C58 C59 C60 F15 -179.7(4) . . . . ?
F14 C59 C60 C55 -177.6(4) . . . . ?
C58 C59 C60 C55 1.1(6) . . . . ?
C56 C55 C60 F15 -179.4(3) . . . . ?
C25 C55 C60 F15 -7.1(6) . . . . ?
C56 C55 C60 C59 -0.2(6) . . . . ?
C25 C55 C60 C59 172.1(4) . . . . ?
C1 C30 C61 C62 93.8(5) . . . . ?
C29 C30 C61 C62 -86.1(5) . . . . ?
C1 C30 C61 C66 -86.1(6) . . . . ?
C29 C30 C61 C66 94.0(5) . . . . ?
C66 C61 C62 F16 -179.6(4) . . . . ?
C30 C61 C62 F16 0.5(6) . . . . ?
C66 C61 C62 C63 1.1(7) . . . . ?
C30 C61 C62 C63 -178.7(4) . . . . ?
F16 C62 C63 F17 0.4(7) . . . . ?
C61 C62 C63 F17 179.6(4) . . . . ?
F16 C62 C63 C64 -178.3(4) . . . . ?
C61 C62 C63 C64 0.9(7) . . . . ?
F17 C63 C64 F18 0.0(7) . . . . ?
C62 C63 C64 F18 178.8(4) . . . . ?
F17 C63 C64 C65 179.1(5) . . . . ?
C62 C63 C64 C65 -2.1(8) . . . . ?
F18 C64 C65 F19 1.0(9) . . . . ?
C63 C64 C65 F19 -178.1(6) . . . . ?
F18 C64 C65 C66 -179.6(6) . . . . ?
C63 C64 C65 C66 1.2(9) . . . . ?
F19 C65 C66 F20 0.6(10) . . . . ?
C64 C65 C66 F20 -178.8(6) . . . . ?
F19 C65 C66 C61 -179.8(6) . . . . ?
C64 C65 C66 C61 0.9(10) . . . . ?
C62 C61 C66 F20 177.7(5) . . . . ?
C30 C61 C66 F20 -2.5(8) . . . . ?
C62 C61 C66 C65 -2.0(8) . . . . ?
C30 C61 C66 C65 177.9(5) . . . . ?
C19 C20 C67 C68 172.8(4) . . . . ?
C21 C20 C67 C68 -10.2(6) . . . . ?
C19 C20 C67 S4 -12.3(5) . . . . ?
C21 C20 C67 S4 164.7(3) . . . . ?
C20 C67 C68 C69 176.7(4) . . . . ?
S4 C67 C68 C69 1.2(5) . . . . ?
C67 C68 C69 C70 -1.7(5) . . . . ?
C68 C69 C70 C71 -177.8(4) . . . . ?
C68 C69 C70 S4 1.4(5) . . . . ?
C69 C70 C71 C72 172.5(5) . . . . ?
S4 C70 C71 C72 -6.6(7) . . . . ?
C69 C70 C71 S5 -6.4(6) . . . . ?
S4 C70 C71 S5 174.5(2) . . . . ?
C70 C71 C72 C73 -179.2(5) . . . . ?
S5 C71 C72 C73 -0.3(6) . . . . ?
C71 C72 C73 C74 0.7(7) . . . . ?
C72 C73 C74 C75A 172(4) . . . . ?
C72 C73 C74 C75 179.6(9) . . . . ?
C72 C73 C74 S5 -0.9(6) . . . . ?
C11 C10 C43 C44 119.9(4) . . . . ?
C9 C10 C43 C44 -59.2(4) . . . . ?
C11 C10 C43 C48 -59.0(5) . . . . ?
C9 C10 C43 C48 121.8(4) . . . . ?
C48 C43 C44 F1 -179.9(3) . . . . ?
C10 C43 C44 F1 1.1(3) . . . . ?
C48 C43 C44 C45 0.0 . . . . ?
C10 C43 C44 C45 -179.0(3) . . . . ?
F1 C44 C45 F2 -0.1(3) . . . . ?
C43 C44 C45 F2 180.0(3) . . . . ?
F1 C44 C45 C46 179.9(3) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
F2 C45 C46 F3 -0.3(3) . . . . ?
C44 C45 C46 F3 179.7(3) . . . . ?
F2 C45 C46 C47 -180.0(3) . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
F3 C46 C47 F4 3.2(3) . . . . ?
C45 C46 C47 F4 -177.1(3) . . . . ?
F3 C46 C47 C48 -179.7(3) . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
F4 C47 C48 F5 -2.2(3) . . . . ?
C46 C47 C48 F5 -179.3(3) . . . . ?
F4 C47 C48 C43 177.1(3) . . . . ?
C46 C47 C48 C43 0.0 . . . . ?
C44 C43 C48 F5 179.3(3) . . . . ?
C10 C43 C48 F5 -1.8(3) . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
C10 C43 C48 C47 178.9(3) . . . . ?
C3 C4 N1 C1 -1.0(5) . . . . ?
C5 C4 N1 C1 -178.2(4) . . . . ?
C30 C1 N1 C4 -177.0(4) . . . . ?
C2 C1 N1 C4 1.9(5) . . . . ?
C10 C9 N2 C6 173.7(4) . . . . ?
C8 C9 N2 C6 -1.1(5) . . . . ?
C5 C6 N2 C9 -176.1(4) . . . . ?
C7 C6 N2 C9 0.1(5) . . . . ?
C10 C11 N3 C14 178.0(4) . . . . ?
C12 C11 N3 C14 -1.8(5) . . . . ?
C15 C14 N3 C11 178.6(4) . . . . ?
C13 C14 N3 C11 0.8(5) . . . . ?
C15 C16 N4 C19 176.8(4) . . . . ?
C17 C16 N4 C19 -0.9(4) . . . . ?
C20 C19 N4 C16 -175.9(4) . . . . ?
C18 C19 N4 C16 0.1(4) . . . . ?
C20 C21 N5 C24 -174.9(4) . . . . ?
C22 C21 N5 C24 1.1(4) . . . . ?
C25 C24 N5 C21 177.9(4) . . . . ?
C23 C24 N5 C21 -0.7(4) . . . . ?
C27 C26 N6 C29 0.0(4) . . . . ?
C25 C26 N6 C29 179.5(4) . . . . ?
C28 C29 N6 C26 0.5(4) . . . . ?
C30 C29 N6 C26 -179.2(4) . . . . ?
C33 C34 S1 C31 -1.0(3) . . . . ?
C35 C34 S1 C31 179.4(3) . . . . ?
C32 C31 S1 C34 0.9(3) . . . . ?
C5 C31 S1 C34 -176.3(3) . . . . ?
C36 C35 S2 C38 -0.5(3) . . . . ?
C34 C35 S2 C38 -179.9(3) . . . . ?
C37 C38 S2 C35 0.3(4) . . . . ?
C39 C38 S2 C35 -179.0(4) . . . . ?
C41 C42 S3 C39 0.0(5) . . . . ?
C40 C39 S3 C42 -0.1(4) . . . . ?
C38 C39 S3 C42 -179.4(4) . . . . ?
C69 C70 S4 C67 -0.6(3) . . . . ?
C71 C70 S4 C67 178.7(3) . . . . ?
C68 C67 S4 C70 -0.4(3) . . . . ?
C20 C67 S4 C70 -176.1(3) . . . . ?
C73 C74 S5 C71 0.6(4) . . . . ?
C75A C74 S5 C71 -175(3) . . . . ?
C75 C74 S5 C71 -179.8(8) . . . . ?
C72 C71 S5 C74 -0.2(4) . . . . ?
C70 C71 S5 C74 178.9(4) . . . . ?
C73 C74 C75 C76 -174.9(11) . . . . ?
C75A C74 C75 C76 -16(14) . . . . ?
S5 C74 C75 C76 5.6(18) . . . . ?
C73 C74 C75 S6 0.1(16) . . . . ?
C75A C74 C75 S6 159(16) . . . . ?
S5 C74 C75 S6 -179.4(7) . . . . ?
C78 S6 C75 C76 -0.5(11) . . . . ?
C78 S6 C75 C74 -176.3(11) . . . . ?
C74 C75 C76 C77 175.5(11) . . . . ?
S6 C75 C76 C77 -0.1(14) . . . . ?
C75 C76 C77 C78 1.0(13) . . . . ?
C76 C77 C78 S6 -1.4(9) . . . . ?
C75 S6 C78 C77 1.2(8) . . . . ?
C73 C74 C75A C76A 17(8) . . . . ?
C75 C74 C75A C76A -9(10) . . . . ?
S5 C74 C75A C76A -170(4) . . . . ?
C73 C74 C75A S6A -179(3) . . . . ?
C75 C74 C75A S6A 156(20) . . . . ?
S5 C74 C75A S6A -6(7) . . . . ?
C78A S6A C75A C76A -8(6) . . . . ?
C78A S6A C75A C74 -172(6) . . . . ?
C75A S6A C78A C77A 5(3) . . . . ?
C76A C77A C78A S6A -1.7(15) . . . . ?
C74 C75A C76A C77A 175(3) . . . . ?
S6A C75A C76A C77A 7(6) . . . . ?
C78A C77A C76A C75A -4(4) . . . . ?
C203 C204 C205 C206 -27(4) . . . . ?
C205 C204 C203 C202 -156(2) . . . . ?
C201 C202 C203 C204 -84(3) . . . . ?
C204 C205 C206 C207 -148(3) . . . . ?
C214 C213 C212 C211 68(4) . . . . ?
C212 C213 C214 C213 159(4) . . . 2_556 ?

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
N3 H21 N2 0.88 2.20 2.744(5) 120.1 .
N3 H21 N4 0.88 2.25 2.768(5) 117.5 .
N3 H21 S1 0.88 2.82 3.464(4) 131.7 .
N3 H21 S4 0.88 2.86 3.455(4) 126.2 .
N6 H22 N5 0.88 2.18 2.745(5) 121.4 .
N6 H22 N1 0.88 2.23 2.807(5) 123.1 .

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        66.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.399
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.107
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items 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_40512hm
_database_code_depnum_ccdc_archive 'CCDC 1025772'
_audit_update_record             
;
2014-09-24 deposited with the CCDC.
2014-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C86 H32 F20 N6 S8), 2(C7 H16), 0.44(C7), 1.53(C Cl3), O'
_chemical_formula_sum            'C190.61 H96 Cl4.60 F40 N12 O S16 '
_chemical_formula_weight         4006.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   17.2734(8)
_cell_length_b                   18.9028(5)
_cell_length_c                   30.1289(17)
_cell_angle_alpha                105.000(14)
_cell_angle_beta                 92.92(2)
_cell_angle_gamma                107.23(3)
_cell_volume                     8988.7(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    6654
_cell_measurement_theta_min      25.1
_cell_measurement_theta_max      68.3

_exptl_crystal_description       Prism
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4053
_exptl_absorpt_coefficient_mu    3.291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2899
_exptl_absorpt_correction_T_max  0.9371
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            99137
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         6.54
_diffrn_reflns_theta_max         62.50
_reflns_number_total             27782
_reflns_number_gt                21104
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.3000P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         27782
_refine_ls_number_parameters     2705
_refine_ls_number_restraints     360
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.1104
_refine_ls_wR_factor_ref         0.3750
_refine_ls_wR_factor_gt          0.3444
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.006
_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
S1 S 0.16650(7) -0.08158(5) 0.36198(4) 0.0628(3) Uani 1 1 d . . .
S2 S -0.03704(8) -0.05410(6) 0.43689(4) 0.0677(3) Uani 1 1 d . . .
S3 S -0.21180(8) -0.07320(7) 0.47306(4) 0.0732(3) Uani 1 1 d . . .
S5 S 0.18265(7) -0.08390(5) 0.21127(4) 0.0644(3) Uani 1 1 d . . .
S6 S 0.27377(7) -0.17947(5) 0.14078(4) 0.0640(3) Uani 1 1 d . . .
S7 S 0.26950(7) -0.32795(6) 0.05000(4) 0.0651(3) Uani 1 1 d . . .
S8 S 0.19723(16) -0.47878(12) -0.04288(6) 0.1283(7) Uani 1 1 d . . .
S9 S 0.77400(8) 0.21037(7) 0.18510(4) 0.0709(3) Uani 1 1 d . C .
S13 S 0.50822(6) 0.16467(5) 0.18396(3) 0.0503(2) Uani 1 1 d . . .
S14 S 0.40806(8) 0.28153(6) 0.16637(4) 0.0681(3) Uani 1 1 d . . .
S15 S 0.23393(10) 0.40838(8) 0.16814(5) 0.0876(4) Uani 1 1 d . . .
S16 S 0.12854(17) 0.4607(2) 0.05230(10) 0.1876(9) Uani 1 1 d . . .
N1 N 0.3412(2) 0.16280(17) 0.35783(11) 0.0534(8) Uani 1 1 d . . .
N2 N 0.2754(2) -0.11397(18) 0.30432(14) 0.0638(9) Uani 1 1 d . . .
N3 N 0.1352(2) -0.23558(18) 0.26212(14) 0.0657(10) Uani 1 1 d . . .
H1 H 0.1481 -0.1849 0.2696 0.079 Uiso 1 1 calc R . .
N4 N 0.0567(2) -0.13110(19) 0.26072(14) 0.0649(9) Uani 1 1 d . . .
N5 N 0.1394(2) 0.14705(17) 0.30033(12) 0.0587(9) Uani 1 1 d . . .
N6 N 0.2697(2) 0.27330(17) 0.34971(11) 0.0531(8) Uani 1 1 d . A .
H2 H 0.2562 0.2226 0.3415 0.064 Uiso 1 1 calc R . .
N7 N 0.7108(2) 0.25235(17) 0.33904(10) 0.0526(8) Uani 1 1 d . . .
N8 N 0.6828(2) 0.30529(18) 0.19209(11) 0.0571(9) Uani 1 1 d . . .
N9 N 0.6341(2) 0.21505(18) 0.10143(11) 0.0581(9) Uani 1 1 d . . .
H3 H 0.6377 0.2063 0.1286 0.070 Uiso 1 1 calc R . .
N10 N 0.5971(2) 0.08478(17) 0.13195(10) 0.0529(8) Uani 1 1 d . . .
N11 N 0.6170(2) 0.04488(17) 0.28317(11) 0.0521(8) Uani 1 1 d . . .
N12 N 0.6737(2) 0.12794(18) 0.37536(11) 0.0528(8) Uani 1 1 d . . .
H4 H 0.6640 0.1362 0.3485 0.063 Uiso 1 1 calc R . .
F1 F 0.23486(17) -0.34722(13) 0.16185(9) 0.0715(7) Uani 1 1 d . . .
F2 F 0.3362(2) -0.42361(16) 0.12608(9) 0.0834(8) Uani 1 1 d . . .
F3 F 0.4842(2) -0.39734(18) 0.17387(11) 0.0956(9) Uani 1 1 d . . .
F4 F 0.52823(18) -0.29751(17) 0.26001(12) 0.0903(9) Uani 1 1 d . . .
F5 F 0.42560(16) -0.22672(14) 0.29848(10) 0.0745(7) Uani 1 1 d . . .
F6 F -0.16212(18) -0.29128(17) 0.21688(13) 0.0923(9) Uani 1 1 d . . .
F7 F -0.30532(19) -0.37222(18) 0.23786(13) 0.0986(11) Uani 1 1 d . . .
F8 F -0.30641(19) -0.43887(16) 0.30737(12) 0.1012(11) Uani 1 1 d . . .
F9 F -0.1640(2) -0.42579(15) 0.35566(12) 0.0965(10) Uani 1 1 d . . .
F10 F -0.02174(18) -0.34336(13) 0.33688(11) 0.0835(8) Uani 1 1 d . . .
C137 C 0.08952(19) 0.33628(15) 0.32123(12) 0.0517(14) Uani 0.782(3) 1 d PG A 1
C138 C 0.0288(2) 0.3409(2) 0.34934(14) 0.0710(17) Uani 0.782(3) 1 d PG A 1
C139 C -0.0116(3) 0.3945(3) 0.34955(19) 0.083(2) Uani 0.782(3) 1 d PG A 1
C140 C 0.0087(3) 0.4436(2) 0.3217(2) 0.094(2) Uani 0.782(3) 1 d PG A 1
C141 C 0.0695(3) 0.4390(2) 0.29354(18) 0.0836(18) Uani 0.782(3) 1 d PG A 1
C142 C 0.1099(2) 0.3854(2) 0.29333(14) 0.0661(15) Uani 0.782(3) 1 d PG A 1
F11 F 0.1658(2) 0.38301(18) 0.26616(12) 0.0796(9) Uani 0.782(3) 1 d P A 1
F12 F 0.0897(3) 0.4873(2) 0.26781(19) 0.1223(14) Uani 0.782(3) 1 d P A 1
F13 F -0.0302(3) 0.4940(3) 0.3208(3) 0.155(2) Uani 0.782(3) 1 d P A 1
F14 F -0.0662(3) 0.3999(3) 0.3766(2) 0.1215(14) Uani 0.782(3) 1 d P A 1
F15 F 0.0120(3) 0.2979(2) 0.37725(13) 0.0901(10) Uani 0.782(3) 1 d P A 1
C234 C 0.0481(5) 0.3538(4) 0.3496(3) 0.038(4) Uiso 0.218(3) 1 d PGDU A 2
C235 C -0.0034(5) 0.3968(4) 0.3458(4) 0.062(6) Uiso 0.218(3) 1 d PGDU A 2
C237 C -0.0243(5) 0.4063(5) 0.3030(4) 0.066(5) Uani 0.218(3) 1 d PGDU A 2
C238 C 0.0063(6) 0.3728(5) 0.2641(4) 0.092(6) Uani 0.218(3) 1 d PGDU A 2
C239 C 0.0578(6) 0.3297(5) 0.2680(3) 0.081(6) Uani 0.218(3) 1 d PGDU A 2
C236 C 0.0787(5) 0.3203(5) 0.3107(4) 0.057(5) Uani 0.218(3) 1 d PGDU A 2
F45 F 0.0652(8) 0.3469(7) 0.3914(5) 0.091(4) Uani 0.218(3) 1 d PDU A 2
F41 F -0.0776(8) 0.4502(7) 0.2991(6) 0.098(5) Uani 0.218(3) 1 d PDU A 2
F42 F -0.0438(11) 0.4380(10) 0.3815(6) 0.126(7) Uani 0.218(3) 1 d PDU A 2
F43 F -0.0108(10) 0.3792(9) 0.2245(6) 0.146(7) Uani 0.218(3) 1 d PDU A 2
F44 F 0.0853(8) 0.3003(7) 0.2342(5) 0.103(4) Uani 0.218(3) 1 d PDU A 2
F16 F 0.5250(2) 0.39628(16) 0.34204(9) 0.0887(9) Uani 1 1 d . . .
F17 F 0.6517(2) 0.51906(18) 0.39042(18) 0.1279(16) Uani 1 1 d . A .
F18 F 0.6801(2) 0.5541(2) 0.48470(18) 0.1520(19) Uani 1 1 d . . .
F19 F 0.5818(3) 0.4658(2) 0.52852(11) 0.1536(15) Uani 1 1 d . A .
F20 F 0.4554(2) 0.34400(18) 0.48143(9) 0.0902(9) Uani 1 1 d . . .
F21 F 0.48344(19) 0.32369(16) 0.07163(10) 0.0861(9) Uani 1 1 d . . .
F22 F 0.4489(2) 0.4367(2) 0.04652(13) 0.1141(11) Uani 1 1 d . . .
F23 F 0.5501(3) 0.58634(19) 0.08169(13) 0.1153(11) Uani 1 1 d . . .
F24 F 0.6877(2) 0.61811(15) 0.14021(11) 0.1013(11) Uani 1 1 d . . .
F25 F 0.72505(19) 0.50314(13) 0.16322(9) 0.0766(8) Uani 1 1 d . . .
F26 F 0.7663(2) 0.14135(17) 0.00487(9) 0.0943(10) Uani 1 1 d . . .
F27 F 0.7844(2) 0.05887(19) -0.07728(9) 0.0920(10) Uani 1 1 d . . .
F28 F 0.68260(18) -0.08710(16) -0.11635(8) 0.0762(7) Uani 1 1 d . . .
F29 F 0.55701(17) -0.14730(14) -0.07216(8) 0.0696(7) Uani 1 1 d . . .
F30 F 0.53317(15) -0.06322(13) 0.00946(7) 0.0635(6) Uani 1 1 d . . .
F31 F 0.76524(16) -0.08015(15) 0.32806(10) 0.0765(7) Uani 1 1 d . . .
F32 F 0.75938(17) -0.21726(15) 0.34053(10) 0.0790(7) Uani 1 1 d . . .
F33 F 0.6311(2) -0.29574(14) 0.37507(10) 0.0852(8) Uani 1 1 d . . .
F34 F 0.50786(19) -0.23673(15) 0.39741(10) 0.0842(8) Uani 1 1 d . . .
F35 F 0.51207(15) -0.10011(13) 0.38402(9) 0.0695(6) Uani 1 1 d . . .
F36 F 0.61310(19) 0.2853(2) 0.48811(10) 0.0952(9) Uani 1 1 d . . .
F37 F 0.6584(3) 0.3864(3) 0.57322(12) 0.1530(16) Uani 1 1 d . . .
F38 F 0.8185(3) 0.4742(3) 0.60078(12) 0.1470(16) Uani 1 1 d . . .
F39 F 0.9280(3) 0.4663(3) 0.54199(14) 0.1441(17) Uani 1 1 d . . .
F40 F 0.88382(19) 0.36411(19) 0.45704(10) 0.0904(9) Uani 1 1 d . . .
S4 S -0.3485(2) -0.01366(19) 0.53172(10) 0.0805(10) Uani 0.45 1 d PD B 1
C73 C -0.3677(5) -0.1094(4) 0.50663(17) 0.053(2) Uani 0.45 1 d PD B 1
C74 C -0.4501(5) -0.1554(4) 0.5022(2) 0.052(2) Uani 0.45 1 d PD B 1
H55 H -0.4726 -0.2099 0.4892 0.062 Uiso 0.45 1 calc PR B 1
C75 C -0.4937(6) -0.1018(5) 0.5221(3) 0.073(3) Uani 0.45 1 d PD B 1
H56 H -0.5508 -0.1185 0.5233 0.088 Uiso 0.45 1 calc PR B 1
C76 C -0.4460(7) -0.0255(7) 0.5387(3) 0.087(5) Uani 0.45 1 d PD B 1
H57 H -0.4663 0.0154 0.5525 0.104 Uiso 0.45 1 calc PR B 1
S4A S -0.4493(2) -0.1201(2) 0.51017(10) 0.1013(10) Uani 0.55 1 d PD B 2
C75A C -0.3973(6) 0.0245(5) 0.5547(2) 0.095(3) Uani 0.55 1 d PD B 2
H58 H -0.3963 0.0746 0.5719 0.115 Uiso 0.55 1 calc PR B 2
C76A C -0.4651(7) -0.0387(6) 0.5407(3) 0.090(3) Uani 0.55 1 d PD B 2
H59 H -0.5177 -0.0372 0.5477 0.108 Uiso 0.55 1 calc PR B 2
C73A C -0.3469(6) -0.0721(4) 0.5150(2) 0.072(2) Uani 0.55 1 d PD B 2
C74A C -0.3289(6) 0.0050(5) 0.5399(2) 0.075(3) Uani 0.55 1 d PD B 2
H60 H -0.2751 0.0411 0.5462 0.089 Uiso 0.55 1 calc PR B 2
C1 C 0.4123(3) 0.2253(2) 0.37611(12) 0.0533(9) Uani 1 1 d . . .
C2 C 0.4798(3) 0.1966(2) 0.38400(13) 0.0555(10) Uani 1 1 d . . .
H5 H 0.5344 0.2271 0.3973 0.067 Uiso 1 1 calc R . .
C3 C 0.4511(3) 0.1202(2) 0.36927(14) 0.0574(10) Uani 1 1 d . . .
H6 H 0.4813 0.0855 0.3687 0.069 Uiso 1 1 calc R . .
C4 C 0.3629(3) 0.0999(2) 0.35387(14) 0.0577(10) Uani 1 1 d . . .
C5 C 0.3044(3) 0.0212(2) 0.34189(15) 0.0585(10) Uani 1 1 d . . .
C6 C 0.3263(3) -0.0392(2) 0.31404(16) 0.0607(11) Uani 1 1 d . . .
C7 C 0.3958(3) -0.0346(2) 0.28860(15) 0.0592(10) Uani 1 1 d . . .
H7 H 0.4392 0.0106 0.2894 0.071 Uiso 1 1 calc R . .
C8 C 0.3861(3) -0.1076(2) 0.26358(16) 0.0599(10) Uani 1 1 d . . .
H8 H 0.4224 -0.1238 0.2437 0.072 Uiso 1 1 calc R . .
C9 C 0.3093(3) -0.1578(2) 0.27256(15) 0.0584(10) Uani 1 1 d . . .
C10 C 0.2731(3) -0.2381(2) 0.25257(15) 0.0597(10) Uani 1 1 d . . .
C11 C 0.1892(3) -0.2748(2) 0.25085(17) 0.0639(11) Uani 1 1 d . . .
C12 C 0.1426(3) -0.3556(2) 0.24163(16) 0.0650(11) Uani 1 1 d . . .
H9 H 0.1630 -0.3978 0.2321 0.078 Uiso 1 1 calc R . .
C13 C 0.0655(3) -0.3607(2) 0.24892(18) 0.0705(13) Uani 1 1 d . . .
H10 H 0.0227 -0.4071 0.2468 0.085 Uiso 1 1 calc R . .
C14 C 0.0582(3) -0.2848(2) 0.26039(17) 0.0639(11) Uani 1 1 d . . .
C15 C -0.0083(3) -0.2588(2) 0.26866(18) 0.0695(12) Uani 1 1 d . . .
C16 C -0.0048(3) -0.1797(2) 0.27423(19) 0.0683(12) Uani 1 1 d . . .
C17 C -0.0591(3) -0.1407(2) 0.29647(17) 0.0658(12) Uani 1 1 d . . .
H11 H -0.1070 -0.1628 0.3088 0.079 Uiso 1 1 calc R . .
C18 C -0.0278(3) -0.0664(2) 0.29617(18) 0.0677(12) Uani 1 1 d . . .
H12 H -0.0490 -0.0255 0.3084 0.081 Uiso 1 1 calc R . .
C19 C 0.0453(3) -0.0615(2) 0.27319(15) 0.0575(10) Uani 1 1 d . . .
C20 C 0.1028(3) 0.0051(2) 0.26720(15) 0.0562(10) Uani 1 1 d . . .
C21 C 0.0851(3) 0.0783(2) 0.28056(15) 0.0570(10) Uani 1 1 d . . .
C22 C 0.0038(3) 0.0866(2) 0.27063(16) 0.0637(11) Uani 1 1 d . . .
H13 H -0.0463 0.0460 0.2582 0.076 Uiso 1 1 calc R . .
C23 C 0.0147(3) 0.1621(2) 0.28251(16) 0.0623(11) Uani 1 1 d . . .
H14 H -0.0255 0.1859 0.2786 0.075 Uiso 1 1 calc R . .
C24 C 0.0983(3) 0.2007(2) 0.30220(15) 0.0593(10) Uani 1 1 d . A .
C25 C 0.1360(3) 0.2796(2) 0.32107(14) 0.0571(10) Uani 1 1 d . . .
C26 C 0.2190(3) 0.3137(2) 0.34228(14) 0.0552(10) Uani 1 1 d . A .
C27 C 0.2645(3) 0.3931(2) 0.36036(14) 0.0624(11) Uani 1 1 d . . .
H15 H 0.2454 0.4351 0.3599 0.075 Uiso 1 1 calc R A .
C28 C 0.3412(3) 0.3986(2) 0.37881(14) 0.0604(11) Uani 1 1 d . A .
H16 H 0.3841 0.4453 0.3936 0.073 Uiso 1 1 calc R . .
C29 C 0.3455(3) 0.3240(2) 0.37205(12) 0.0526(10) Uani 1 1 d . . .
C30 C 0.4124(3) 0.3010(2) 0.38514(12) 0.0516(9) Uani 1 1 d . A .
C31 C 0.7246(3) 0.2960(2) 0.38550(13) 0.0558(10) Uani 1 1 d . . .
C32 C 0.7419(3) 0.3772(2) 0.38827(15) 0.0592(11) Uani 1 1 d . . .
H17 H 0.7530 0.4191 0.4157 0.071 Uiso 1 1 calc R . .
C33 C 0.7393(3) 0.3816(2) 0.34474(14) 0.0576(10) Uani 1 1 d . . .
H18 H 0.7482 0.4273 0.3353 0.069 Uiso 1 1 calc R . .
C34 C 0.7200(3) 0.3027(2) 0.31434(14) 0.0552(10) Uani 1 1 d . . .
C35 C 0.7184(2) 0.2816(2) 0.26446(13) 0.0511(9) Uani 1 1 d . . .
C36 C 0.6845(2) 0.3220(2) 0.23944(12) 0.0508(9) Uani 1 1 d . . .
C37 C 0.6457(3) 0.3814(2) 0.25556(14) 0.0566(10) Uani 1 1 d . . .
H19 H 0.6386 0.4030 0.2866 0.068 Uiso 1 1 calc R . .
C38 C 0.6221(3) 0.3992(2) 0.21814(14) 0.0575(10) Uani 1 1 d . . .
H20 H 0.5957 0.4366 0.2176 0.069 Uiso 1 1 calc R . .
C39 C 0.6446(3) 0.3507(2) 0.17823(13) 0.0560(10) Uani 1 1 d . . .
C40 C 0.6266(3) 0.3461(2) 0.13087(14) 0.0632(11) Uani 1 1 d . . .
C41 C 0.6288(3) 0.2817(2) 0.09490(14) 0.0600(11) Uani 1 1 d . . .
C42 C 0.6243(3) 0.2727(2) 0.04611(15) 0.0697(13) Uani 1 1 d . . .
H21 H 0.6194 0.3099 0.0311 0.084 Uiso 1 1 calc R . .
C43 C 0.6280(3) 0.2018(2) 0.02533(14) 0.0670(13) Uani 1 1 d . . .
H22 H 0.6275 0.1809 -0.0070 0.080 Uiso 1 1 calc R . .
C44 C 0.6331(3) 0.1631(2) 0.06023(13) 0.0584(11) Uani 1 1 d . . .
C45 C 0.6364(3) 0.0885(2) 0.05587(13) 0.0589(11) Uani 1 1 d . . .
C46 C 0.6274(3) 0.0555(2) 0.09360(13) 0.0566(10) Uani 1 1 d . . .
C47 C 0.6549(3) -0.0075(2) 0.09856(14) 0.0593(11) Uani 1 1 d . . .
H23 H 0.6767 -0.0386 0.0760 0.071 Uiso 1 1 calc R . .
C48 C 0.6434(3) -0.0134(2) 0.14162(14) 0.0545(10) Uani 1 1 d . . .
H24 H 0.6572 -0.0487 0.1555 0.065 Uiso 1 1 calc R . .
C49 C 0.6060(3) 0.0443(2) 0.16274(12) 0.0528(10) Uani 1 1 d . . .
C50 C 0.5836(2) 0.06418(19) 0.20691(13) 0.0491(9) Uani 1 1 d . . .
C51 C 0.5948(2) 0.0175(2) 0.23753(14) 0.0536(9) Uani 1 1 d . . .
C52 C 0.5773(3) -0.0660(2) 0.22212(14) 0.0555(10) Uani 1 1 d . . .
H25 H 0.5596 -0.0988 0.1913 0.067 Uiso 1 1 calc R . .
C53 C 0.5912(3) -0.0878(2) 0.26014(15) 0.0572(10) Uani 1 1 d . . .
H26 H 0.5849 -0.1389 0.2614 0.069 Uiso 1 1 calc R . .
C54 C 0.6176(2) -0.0184(2) 0.29850(14) 0.0524(9) Uani 1 1 d . . .
C55 C 0.6383(3) -0.0138(2) 0.34384(14) 0.0554(10) Uani 1 1 d . . .
C56 C 0.6640(2) 0.0571(2) 0.38182(13) 0.0531(9) Uani 1 1 d . . .
C57 C 0.6842(3) 0.0683(2) 0.42902(14) 0.0646(10) Uani 1 1 d . . .
H27 H 0.6832 0.0287 0.4433 0.078 Uiso 1 1 calc R . .
C58 C 0.7059(3) 0.1455(2) 0.45139(14) 0.0621(11) Uani 1 1 d . . .
H28 H 0.7213 0.1691 0.4838 0.075 Uiso 1 1 calc R . .
C59 C 0.7009(3) 0.1841(2) 0.41694(13) 0.0553(10) Uani 1 1 d . . .
C60 C 0.7225(3) 0.2639(2) 0.42160(13) 0.0553(10) Uani 1 1 d . . .
C61 C 0.2304(3) 0.0100(2) 0.36326(15) 0.0573(10) Uani 1 1 d . . .
C62 C 0.2009(3) 0.0656(2) 0.38865(15) 0.0597(10) Uani 1 1 d . . .
H29 H 0.2270 0.1194 0.3935 0.072 Uiso 1 1 calc R . .
C63 C 0.1295(3) 0.0365(2) 0.40674(16) 0.0636(11) Uani 1 1 d . . .
H30 H 0.1020 0.0683 0.4246 0.076 Uiso 1 1 calc R . .
C64 C 0.1028(3) -0.0427(2) 0.39616(15) 0.0610(10) Uani 1 1 d . . .
C65 C 0.0318(3) -0.0928(2) 0.40864(15) 0.0610(10) Uani 1 1 d . . .
C66 C 0.0064(3) -0.1706(2) 0.39918(16) 0.0664(11) Uani 1 1 d . . .
H31 H 0.0360 -0.2025 0.3837 0.080 Uiso 1 1 calc R . .
C67 C -0.0703(3) -0.1996(2) 0.41515(15) 0.0644(11) Uani 1 1 d . . .
H32 H -0.0968 -0.2530 0.4113 0.077 Uiso 1 1 calc R . .
C68 C -0.1010(3) -0.1440(2) 0.43601(14) 0.0607(10) Uani 1 1 d . . .
C69 C -0.1760(3) -0.1518(3) 0.45634(14) 0.0640(11) Uani 1 1 d . . .
C70 C -0.2290(3) -0.2139(3) 0.46506(18) 0.0759(13) Uani 1 1 d . . .
H33 H -0.2212 -0.2631 0.4584 0.091 Uiso 1 1 calc R . .
C71 C -0.2962(4) -0.1993(4) 0.48478(19) 0.0892(16) Uani 1 1 d . B .
H34 H -0.3379 -0.2376 0.4929 0.107 Uiso 1 1 calc R . .
C72 C -0.2968(3) -0.1272(4) 0.49119(16) 0.0872(15) Uani 1 1 d . . .
C77 C 0.1727(3) 0.0019(2) 0.24479(15) 0.0599(11) Uani 1 1 d . . .
C78 C 0.2401(3) 0.0642(2) 0.24154(15) 0.0583(10) Uani 1 1 d . . .
H35 H 0.2471 0.1168 0.2570 0.070 Uiso 1 1 calc R . .
C79 C 0.2948(3) 0.0414(2) 0.21379(14) 0.0594(11) Uani 1 1 d . . .
H36 H 0.3432 0.0765 0.2086 0.071 Uiso 1 1 calc R . .
C80 C 0.2722(3) -0.0368(2) 0.19460(15) 0.0602(11) Uani 1 1 d . . .
C81 C 0.3140(3) -0.0807(2) 0.16378(15) 0.0609(10) Uani 1 1 d . . .
C82 C 0.3884(3) -0.0535(3) 0.14762(16) 0.0659(12) Uani 1 1 d . . .
H37 H 0.4202 -0.0004 0.1553 0.079 Uiso 1 1 calc R . .
C83 C 0.4115(3) -0.1139(3) 0.11838(16) 0.0653(12) Uani 1 1 d . . .
H38 H 0.4613 -0.1053 0.1054 0.078 Uiso 1 1 calc R . .
C84 C 0.3557(3) -0.1849(3) 0.11078(15) 0.0642(11) Uani 1 1 d . . .
C85 C 0.3581(3) -0.2592(3) 0.08207(15) 0.0651(11) Uani 1 1 d . . .
C86 C 0.4227(3) -0.2866(3) 0.07404(17) 0.0751(13) Uani 1 1 d . . .
H39 H 0.4772 -0.2581 0.0885 0.090 Uiso 1 1 calc R . .
C87 C 0.4014(3) -0.3594(3) 0.04299(16) 0.0769(13) Uani 1 1 d . . .
H40 H 0.4403 -0.3852 0.0341 0.092 Uiso 1 1 calc R . .
C88 C 0.3212(3) -0.3911(3) 0.02637(15) 0.0706(12) Uani 1 1 d . . .
C89 C 0.2769(4) -0.4646(3) -0.0065(2) 0.0889(16) Uani 1 1 d . . .
C90 C 0.2962(2) -0.54177(18) -0.01478(11) 0.0451(8) Uani 1 1 d D . .
H41 H 0.3403 -0.5509 0.0004 0.054 Uiso 1 1 calc R . .
C91 C 0.2338(5) -0.5952(5) -0.0498(3) 0.138(3) Uiso 1 1 d D . .
H42 H 0.2302 -0.6481 -0.0605 0.165 Uiso 1 1 calc R . .
C92 C 0.1806(7) -0.5682(6) -0.0673(3) 0.157(4) Uani 1 1 d . . .
H43 H 0.1373 -0.5988 -0.0916 0.188 Uiso 1 1 calc R . .
C93 C 0.7535(3) 0.2246(2) 0.24212(14) 0.0567(10) Uani 1 1 d . . .
C94 C 0.7795(2) 0.1720(2) 0.26128(15) 0.0566(10) Uani 1 1 d . . .
H44 H 0.7736 0.1690 0.2920 0.068 Uiso 1 1 calc R . .
C95 C 0.8132(3) 0.1271(3) 0.23119(19) 0.0724(14) Uani 1 1 d . C .
H45 H 0.8324 0.0889 0.2387 0.087 Uiso 1 1 calc R . .
C96 C 0.8173(3) 0.1417(3) 0.1884(2) 0.0860(18) Uani 1 1 d . . .
S10 S 0.88524(14) 0.02582(12) 0.15766(7) 0.0675(6) Uani 0.5261(19) 1 d PD C 1
S11 S 0.9677(2) -0.10168(18) 0.12151(10) 0.1049(10) Uani 0.5261(19) 1 d PD C 1
S12 S 1.0632(2) -0.28246(19) 0.04966(12) 0.1149(11) Uani 0.5261(19) 1 d PD C 1
C97 C 0.8481(3) 0.0951(3) 0.1509(2) 0.054(2) Uani 0.5261(19) 1 d PD C 1
C98 C 0.8467(3) 0.1061(3) 0.1051(2) 0.0352(16) Uani 0.5261(19) 1 d PD C 1
H77 H 0.8280 0.1427 0.0951 0.042 Uiso 0.5261(19) 1 calc PR C 1
C99 C 0.8798(5) 0.0499(4) 0.0776(3) 0.062(2) Uani 0.5261(19) 1 d PD C 1
H78 H 0.8850 0.0453 0.0458 0.074 Uiso 0.5261(19) 1 calc PR C 1
C100 C 0.9039(4) 0.0026(4) 0.1007(2) 0.0572(19) Uani 0.5261(19) 1 d PD C 1
C101 C 0.9388(4) -0.0568(5) 0.0854(3) 0.095(4) Uani 0.5261(19) 1 d PD C 1
C102 C 0.9511(4) -0.0925(5) 0.0432(3) 0.122(5) Uani 0.5261(19) 1 d PD C 1
H79 H 0.9384 -0.0757 0.0174 0.147 Uiso 0.5261(19) 1 calc PR C 1
C103 C 0.9824(6) -0.1540(5) 0.0364(3) 0.101(4) Uani 0.5261(19) 1 d PD C 1
H80 H 0.9930 -0.1821 0.0077 0.121 Uiso 0.5261(19) 1 calc PR C 1
C104 C 0.9950(5) -0.1664(4) 0.0784(3) 0.081(3) Uani 0.5261(19) 1 d PD C 1
C105 C 1.0224(3) -0.2254(4) 0.0884(3) 0.100(4) Uani 0.5261(19) 1 d PD C 1
C106 C 1.0215(4) -0.2438(5) 0.1306(3) 0.098(4) Uani 0.5261(19) 1 d PD C 1
H81 H 1.0006 -0.2183 0.1564 0.118 Uiso 0.5261(19) 1 calc PR C 1
C107 C 1.0533(5) -0.3014(5) 0.1311(2) 0.088(3) Uani 0.5261(19) 1 d PD C 1
H82 H 1.0581 -0.3204 0.1571 0.105 Uiso 0.5261(19) 1 calc PR C 1
C108 C 1.0777(6) -0.3289(6) 0.0885(3) 0.143(5) Uani 0.5261(19) 1 d PD C 1
H83 H 1.1005 -0.3699 0.0819 0.172 Uiso 0.5261(19) 1 calc PR C 1
C109 C 0.5478(3) 0.1242(2) 0.22227(13) 0.0520(10) Uani 1 1 d . . .
C110 C 0.5318(2) 0.1540(2) 0.26624(12) 0.0483(9) Uani 1 1 d . . .
H46 H 0.5488 0.1398 0.2922 0.058 Uiso 1 1 calc R . .
C111 C 0.4885(3) 0.2071(2) 0.26990(13) 0.0532(10) Uani 1 1 d . . .
H47 H 0.4741 0.2327 0.2982 0.064 Uiso 1 1 calc R . .
C112 C 0.4692(2) 0.2175(2) 0.22754(13) 0.0498(9) Uani 1 1 d . . .
C113 C 0.4198(3) 0.2619(2) 0.21812(13) 0.0571(10) Uani 1 1 d . . .
C114 C 0.3704(3) 0.2933(3) 0.24832(16) 0.0924(14) Uani 1 1 d . . .
H48 H 0.3712 0.2939 0.2800 0.111 Uiso 1 1 calc R . .
C115 C 0.3205(4) 0.3233(3) 0.22616(17) 0.0785(13) Uani 1 1 d . . .
H49 H 0.2792 0.3411 0.2403 0.094 Uiso 1 1 calc R . .
C116 C 0.3357(3) 0.3252(3) 0.18227(17) 0.0713(13) Uani 1 1 d . . .
C117 C 0.2945(4) 0.3518(3) 0.15095(19) 0.0794(14) Uani 1 1 d . . .
C118 C 0.2965(5) 0.3406(4) 0.1044(2) 0.116(2) Uani 1 1 d . . .
H50 H 0.3302 0.3146 0.0877 0.139 Uiso 1 1 calc R . .
C119 C 0.2449(5) 0.3705(4) 0.0835(2) 0.115(2) Uani 1 1 d . . .
H51 H 0.2372 0.3632 0.0509 0.138 Uiso 1 1 calc R . .
C120 C 0.2071(4) 0.4102(3) 0.1126(2) 0.0878(16) Uani 1 1 d . . .
C121 C 0.1475(4) 0.4470(4) 0.1038(3) 0.1020(19) Uani 1 1 d . . .
C122 C 0.1023(3) 0.4818(2) 0.13761(17) 0.0614(11) Uani 1 1 d . . .
H52 H 0.1045 0.4842 0.1695 0.074 Uiso 1 1 calc R . .
C123 C 0.0514(6) 0.5131(6) 0.1110(4) 0.167(3) Uani 1 1 d . . .
H53 H 0.0118 0.5344 0.1245 0.201 Uiso 1 1 calc R . .
C124 C 0.0641(7) 0.5097(9) 0.0692(5) 0.226(4) Uani 1 1 d . . .
H54 H 0.0398 0.5323 0.0501 0.272 Uiso 1 1 calc R . .
C125 C 0.3260(3) -0.2836(2) 0.23235(15) 0.0585(10) Uani 1 1 d . . .
C126 C 0.3064(3) -0.3350(2) 0.18768(16) 0.0643(11) Uani 1 1 d . . .
C127 C 0.3575(3) -0.3750(2) 0.16808(16) 0.0697(12) Uani 1 1 d . . .
C128 C 0.4318(3) -0.3629(3) 0.19178(18) 0.0735(13) Uani 1 1 d . . .
C129 C 0.4552(3) -0.3101(3) 0.23663(18) 0.0715(12) Uani 1 1 d . . .
C130 C 0.4007(3) -0.2737(2) 0.25605(17) 0.0659(11) Uani 1 1 d . . .
C131 C -0.0877(3) -0.3131(2) 0.27651(19) 0.0698(13) Uani 1 1 d . . .
C132 C -0.1608(3) -0.3228(3) 0.2517(2) 0.0767(14) Uani 1 1 d . . .
C133 C -0.2357(3) -0.3649(3) 0.2606(2) 0.0820(16) Uani 1 1 d . . .
C134 C -0.2357(3) -0.3997(2) 0.2966(2) 0.0795(15) Uani 1 1 d . . .
C135 C -0.1640(4) -0.3926(2) 0.3207(2) 0.0803(15) Uani 1 1 d . . .
C136 C -0.0898(3) -0.3503(2) 0.31141(18) 0.0709(13) Uani 1 1 d . . .
C143 C 0.4855(3) 0.3651(2) 0.41030(13) 0.0574(10) Uani 1 1 d . . .
C144 C 0.5383(3) 0.4122(3) 0.38873(17) 0.0683(13) Uani 1 1 d . A .
C145 C 0.6032(3) 0.4749(3) 0.4122(2) 0.0876(18) Uani 1 1 d . . .
C146 C 0.6179(4) 0.4939(3) 0.4606(2) 0.095(2) Uani 1 1 d . A .
C147 C 0.5683(4) 0.4488(4) 0.4827(2) 0.1021(19) Uani 1 1 d . . .
C148 C 0.5034(3) 0.3847(3) 0.45797(16) 0.0751(13) Uani 1 1 d . A .
C149 C 0.6062(3) 0.4093(2) 0.11851(14) 0.0643(12) Uani 1 1 d . . .
C150 C 0.5361(3) 0.3951(3) 0.08852(17) 0.0758(14) Uani 1 1 d . . .
C151 C 0.5195(4) 0.4561(3) 0.07663(19) 0.0872(16) Uani 1 1 d . . .
C152 C 0.5682(4) 0.5285(3) 0.09316(18) 0.0855(15) Uani 1 1 d . . .
C153 C 0.6371(4) 0.5450(2) 0.12319(18) 0.0794(15) Uani 1 1 d . . .
C154 C 0.6560(3) 0.4850(3) 0.13608(16) 0.0715(13) Uani 1 1 d . . .
C155 C 0.6482(3) 0.0418(2) 0.01043(14) 0.0591(11) Uani 1 1 d . . .
C156 C 0.7127(3) 0.0719(3) -0.01357(15) 0.0726(14) Uani 1 1 d . . .
C157 C 0.7234(3) 0.0290(3) -0.05655(15) 0.0670(12) Uani 1 1 d . . .
C158 C 0.6709(3) -0.0455(3) -0.07579(14) 0.0658(12) Uani 1 1 d . . .
C159 C 0.6071(3) -0.0767(2) -0.05317(13) 0.0581(10) Uani 1 1 d . . .
C160 C 0.5979(3) -0.0317(2) -0.01088(13) 0.0582(10) Uani 1 1 d . . .
C161 C 0.6384(3) -0.0858(2) 0.35529(13) 0.0536(9) Uani 1 1 d . . .
C162 C 0.5754(3) -0.1268(2) 0.37340(14) 0.0576(10) Uani 1 1 d . . .
C163 C 0.5714(3) -0.1980(2) 0.38078(15) 0.0634(11) Uani 1 1 d . . .
C164 C 0.6345(3) -0.2276(2) 0.36961(15) 0.0642(11) Uani 1 1 d . . .
C165 C 0.6984(3) -0.1874(2) 0.35135(16) 0.0656(11) Uani 1 1 d . . .
C166 C 0.7009(3) -0.1173(2) 0.34494(15) 0.0612(11) Uani 1 1 d . . .
C167 C 0.7466(3) 0.3181(2) 0.46991(14) 0.0608(10) Uani 1 1 d . . .
C168 C 0.6918(3) 0.3268(3) 0.50088(16) 0.0734(13) Uani 1 1 d . . .
C169 C 0.7142(4) 0.3792(4) 0.54508(19) 0.1050(17) Uani 1 1 d . . .
C170 C 0.7944(4) 0.4251(4) 0.55850(19) 0.115(2) Uani 1 1 d . . .
C171 C 0.8515(4) 0.4208(4) 0.5280(2) 0.101(2) Uani 1 1 d . . .
C172 C 0.8261(3) 0.3666(3) 0.48534(16) 0.0756(13) Uani 1 1 d . . .
C173 C 0.2525(10) 0.1550(13) 0.7836(4) 0.630(10) Uani 1 1 d D . .
H61 H 0.2756 0.1582 0.7548 0.945 Uiso 1 1 calc R . .
H62 H 0.2057 0.1745 0.7849 0.945 Uiso 1 1 calc R . .
H63 H 0.2343 0.1011 0.7842 0.945 Uiso 1 1 calc R . .
C174 C 0.3232(8) 0.2080(6) 0.8287(4) 0.290(7) Uani 1 1 d D . .
H64 H 0.3712 0.1896 0.8286 0.348 Uiso 1 1 calc R . .
H65 H 0.3414 0.2634 0.8299 0.348 Uiso 1 1 calc R . .
C175 C 0.2763(7) 0.1941(5) 0.8677(3) 0.220(7) Uani 1 1 d D . .
H66 H 0.2360 0.2223 0.8702 0.264 Uiso 1 1 calc R . .
H67 H 0.2455 0.1382 0.8601 0.264 Uiso 1 1 calc R . .
C176 C 0.3265(7) 0.2177(6) 0.9120(3) 0.175(4) Uani 1 1 d D . .
H68 H 0.3506 0.2748 0.9223 0.210 Uiso 1 1 calc R . .
H69 H 0.3720 0.1957 0.9087 0.210 Uiso 1 1 calc R . .
C177 C 0.2777(7) 0.1913(6) 0.9481(4) 0.205(7) Uani 1 1 d D . .
H70 H 0.2340 0.2157 0.9517 0.246 Uiso 1 1 calc R . .
H71 H 0.2505 0.1348 0.9360 0.246 Uiso 1 1 calc R . .
C178 C 0.3176(8) 0.2058(9) 0.9899(3) 0.195(6) Uani 1 1 d D . .
H72 H 0.3432 0.2623 1.0038 0.233 Uiso 1 1 calc R . .
H73 H 0.3613 0.1816 0.9876 0.233 Uiso 1 1 calc R . .
C179 C 0.2507(18) 0.1697(10) 1.0233(7) 0.484(14) Uani 1 1 d D . .
H74 H 0.2801 0.1761 1.0535 0.725 Uiso 1 1 calc R . .
H75 H 0.2225 0.1147 1.0081 0.725 Uiso 1 1 calc R . .
H76 H 0.2106 0.1974 1.0277 0.725 Uiso 1 1 calc R . .
C180 C 0.8810(5) 0.1349(6) 0.3755(3) 0.138(3) Uani 1 1 d D . .
H84 H 0.8897 0.1279 0.3430 0.206 Uiso 1 1 calc R . .
H85 H 0.8779 0.1869 0.3888 0.206 Uiso 1 1 calc R . .
H86 H 0.8298 0.0964 0.3774 0.206 Uiso 1 1 calc R . .
C181 C 0.9510(7) 0.1250(5) 0.4022(2) 0.159(3) Uani 1 1 d D . .
H87 H 1.0026 0.1622 0.3985 0.191 Uiso 1 1 calc R . .
H88 H 0.9535 0.0723 0.3883 0.191 Uiso 1 1 calc R . .
C182 C 0.9463(5) 0.1367(4) 0.4533(2) 0.115(2) Uani 1 1 d D . .
H89 H 0.8938 0.1001 0.4565 0.137 Uiso 1 1 calc R . .
H90 H 0.9906 0.1215 0.4663 0.137 Uiso 1 1 calc R . .
C183 C 0.9520(5) 0.2134(4) 0.4824(3) 0.133(3) Uani 1 1 d D . .
H91 H 0.9093 0.2296 0.4686 0.160 Uiso 1 1 calc R . .
H92 H 0.9379 0.2084 0.5131 0.160 Uiso 1 1 calc R . .
C184 C 1.0294(6) 0.2759(4) 0.4901(3) 0.167(4) Uani 1 1 d D . .
H93 H 1.0373 0.2920 0.4614 0.200 Uiso 1 1 calc R . .
H94 H 1.0750 0.2570 0.4970 0.200 Uiso 1 1 calc R . .
C185 C 1.0314(7) 0.3488(5) 0.5321(5) 0.193(5) Uani 1 1 d D . .
H95 H 0.9845 0.3666 0.5261 0.232 Uiso 1 1 calc R . .
H96 H 1.0273 0.3341 0.5613 0.232 Uiso 1 1 calc R . .
C186 C 1.1099(8) 0.4122(5) 0.5363(5) 0.229(7) Uani 1 1 d D . .
H97 H 1.1111 0.4577 0.5614 0.343 Uiso 1 1 calc R . .
H98 H 1.1141 0.4257 0.5071 0.343 Uiso 1 1 calc R . .
H99 H 1.1560 0.3949 0.5434 0.343 Uiso 1 1 calc R . .
C189 C 0.8815(16) 0.4055(15) 0.1941(9) 0.147(8) Uiso 0.413(4) 1 d P D 1
Cl7 Cl 0.9536(3) 0.3630(3) 0.1926(3) 0.143(2) Uani 0.413(4) 1 d P D 1
Cl8 Cl 0.8631(6) 0.4165(10) 0.1400(5) 0.441(5) Uani 0.413(4) 1 d P D 1
Cl9 Cl 0.8682(4) 0.4602(4) 0.2380(4) 0.243(5) Uani 0.413(4) 1 d P D 1
S17 S 0.8671(3) 0.0280(2) 0.12189(16) 0.1217(14) Uani 0.4739(19) 1 d PD C 2
S18 S 0.8705(3) -0.0429(3) -0.02424(19) 0.193(3) Uani 0.4739(19) 1 d PDU C 2
C241 C 0.8472(4) 0.1339(5) 0.0984(3) 0.077(3) Uani 0.4739(19) 1 d PD C 2
H100 H 0.8360 0.1801 0.0984 0.092 Uiso 0.4739(19) 1 calc PR C 2
C243 C 0.8812(6) 0.0302(6) 0.0662(4) 0.097(6) Uani 0.4739(19) 1 d PD C 2
C242 C 0.8678(6) 0.0934(6) 0.0576(4) 0.122(6) Uani 0.4739(19) 1 d PD C 2
H101 H 0.8717 0.1071 0.0294 0.146 Uiso 0.4739(19) 1 calc PR C 2
C240 C 0.8419(5) 0.1126(7) 0.1384(6) 0.226(19) Uani 0.4739(19) 1 d PD C 2
C248 C 0.8962(4) -0.1269(7) -0.0983(4) 0.140(6) Uani 0.4739(19) 1 d PDU C 2
C249 C 0.9173(5) -0.1910(7) -0.1140(4) 0.138(6) Uani 0.4739(19) 1 d PDU C 2
H102 H 0.9333 -0.2166 -0.0936 0.166 Uiso 0.4739(19) 1 calc PR C 2
C246 C 0.9332(6) -0.1404(6) -0.0111(4) 0.138(5) Uani 0.4739(19) 1 d PDU C 2
H103 H 0.9549 -0.1821 -0.0161 0.166 Uiso 0.4739(19) 1 calc PR C 2
S19 S 0.8706(4) -0.0961(5) -0.1444(2) 0.216(3) Uani 0.4739(19) 1 d PDU C 2
C251 C 0.8892(6) -0.1711(7) -0.1817(5) 0.138(5) Uani 0.4739(19) 1 d PDU C 2
H104 H 0.8820 -0.1789 -0.2143 0.166 Uiso 0.4739(19) 1 calc PR C 2
C250 C 0.9143(7) -0.2185(7) -0.1636(4) 0.120(5) Uani 0.4739(19) 1 d PDU C 2
H105 H 0.9278 -0.2623 -0.1801 0.144 Uiso 0.4739(19) 1 calc PR C 2
C245 C 0.9296(5) -0.0954(5) 0.0337(3) 0.084(3) Uani 0.4739(19) 1 d PDU C 2
H106 H 0.9484 -0.1040 0.0615 0.101 Uiso 0.4739(19) 1 calc PR C 2
C244 C 0.8944(5) -0.0345(6) 0.0332(4) 0.121(5) Uani 0.4739(19) 1 d PDU C 2
C247 C 0.9019(7) -0.1186(7) -0.0481(4) 0.145(5) Uani 0.4739(19) 1 d PDU C 2
C187 C 0.7485(6) 0.2291(6) 0.6160(3) 0.095(3) Uiso 0.560(2) 1 d PD E 1
C188 C 0.5821(5) 0.4913(5) 0.6997(3) 0.076(2) Uiso 0.560(2) 1 d PD E 1
Cl1 Cl 0.6683(2) 0.46551(19) 0.71091(13) 0.1175(10) Uani 0.560(2) 1 d PD E 1
Cl2 Cl 0.5250(2) 0.43131(16) 0.64748(13) 0.1213(12) Uani 0.560(2) 1 d PD E 1
Cl3 Cl 0.5252(2) 0.48751(16) 0.74618(12) 0.1154(10) Uani 0.560(2) 1 d PD E 1
Cl4 Cl 0.65423(18) 0.18705(19) 0.57796(11) 0.1084(9) Uani 0.560(2) 1 d PD E 1
Cl5 Cl 0.8227(2) 0.2350(2) 0.57973(15) 0.1744(11) Uani 0.560(2) 1 d PD E 1
Cl6 Cl 0.7477(7) 0.3202(3) 0.64846(16) 0.242(5) Uani 0.560(2) 1 d PD E 1
C224 C 0.1868(7) 0.6708(7) 0.3598(5) 0.111(6) Uani 0.440(2) 1 d PD E 2
C225 C 0.1396(8) 0.5792(8) 0.3258(6) 0.120(6) Uani 0.440(2) 1 d PD E 2
C221 C 0.3807(6) 0.6008(6) 0.3235(4) 0.112(5) Uani 0.440(2) 1 d PD E 2
C222 C 0.2832(7) 0.5993(7) 0.3179(5) 0.183(7) Uani 0.440(2) 1 d PD E 2
C223 C 0.2857(5) 0.6850(5) 0.3519(4) 0.052(2) Uani 0.440(2) 1 d PD E 2
C220 C 0.3765(8) 0.5170(8) 0.2856(4) 0.137(5) Uani 0.440(2) 1 d PD E 2
C219 C 0.4765(10) 0.5258(11) 0.2855(7) 0.196(10) Uani 0.440(2) 1 d PD E 2
O1 O 0.9237(12) -0.2172(12) 0.1434(9) 0.226(8) Uani 0.4739(19) 1 d P C 2
O2 O 0.9401(5) -0.2191(5) -0.1198(5) 0.131(4) Uani 0.5261(19) 1 d P C 1


_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
S1 C64 1.737(5) . ?
S1 C61 1.746(4) . ?
S2 C65 1.724(5) . ?
S2 C68 1.724(4) . ?
S3 C72 1.726(6) . ?
S3 C69 1.740(5) . ?
S5 C80 1.712(5) . ?
S5 C77 1.736(4) . ?
S6 C81 1.722(4) . ?
S6 C84 1.732(5) . ?
S7 C85 1.729(5) . ?
S7 C88 1.729(5) . ?
S8 C92 1.590(10) . ?
S8 C89 1.624(7) . ?
S9 C96 1.700(6) . ?
S9 C93 1.740(4) . ?
S13 C112 1.729(4) . ?
S13 C109 1.753(4) . ?
S14 C113 1.709(4) . ?
S14 C116 1.714(5) . ?
S15 C117 1.713(6) . ?
S15 C120 1.725(6) . ?
S16 C124 1.667(14) . ?
S16 C121 1.669(7) . ?
N1 C4 1.327(5) . ?
N1 C1 1.393(5) . ?
N2 C6 1.372(5) . ?
N2 C9 1.371(6) . ?
N3 C11 1.359(6) . ?
N3 C14 1.368(5) . ?
N3 H1 0.8800 . ?
N4 C16 1.342(6) . ?
N4 C19 1.347(5) . ?
N5 C21 1.322(5) . ?
N5 C24 1.391(5) . ?
N6 C26 1.366(5) . ?
N6 C29 1.384(5) . ?
N6 H2 0.8800 . ?
N7 C34 1.332(5) . ?
N7 C31 1.396(5) . ?
N8 C39 1.356(6) . ?
N8 C36 1.376(5) . ?
N9 C41 1.353(5) . ?
N9 C44 1.365(5) . ?
N9 H3 0.8800 . ?
N10 C46 1.348(5) . ?
N10 C49 1.377(5) . ?
N11 C51 1.329(5) . ?
N11 C54 1.392(5) . ?
N12 C56 1.365(5) . ?
N12 C59 1.368(5) . ?
N12 H4 0.8800 . ?
F1 C126 1.350(5) . ?
F2 C127 1.316(5) . ?
F3 C128 1.323(6) . ?
F4 C129 1.337(6) . ?
F5 C130 1.318(5) . ?
F6 C132 1.336(7) . ?
F7 C133 1.305(7) . ?
F8 C134 1.332(6) . ?
F9 C135 1.359(7) . ?
F10 C136 1.324(6) . ?
C137 C138 1.3900 . ?
C137 C142 1.3900 . ?
C137 C25 1.517(5) . ?
C138 F15 1.300(5) . ?
C138 C139 1.3900 . ?
C139 F14 1.288(6) . ?
C139 C140 1.3900 . ?
C140 F13 1.322(5) . ?
C140 C141 1.3900 . ?
C141 F12 1.327(5) . ?
C141 C142 1.3900 . ?
C142 F11 1.301(5) . ?
C234 F45 1.325(18) . ?
C234 C235 1.3900 . ?
C234 C236 1.3900 . ?
C235 C237 1.3900 . ?
C235 F42 1.49(2) . ?
C237 C238 1.3900 . ?
C237 F41 1.429(18) . ?
C238 F43 1.26(2) . ?
C238 C239 1.3900 . ?
C239 F44 1.219(18) . ?
C239 C236 1.3900 . ?
C236 C25 1.488(11) . ?
F16 C144 1.352(6) . ?
F17 C145 1.324(8) . ?
F18 C146 1.322(6) . ?
F19 C147 1.325(7) . ?
F20 C148 1.321(6) . ?
F21 C150 1.333(5) . ?
F22 C151 1.377(7) . ?
F23 C152 1.341(6) . ?
F24 C153 1.344(5) . ?
F25 C154 1.312(6) . ?
F26 C156 1.319(5) . ?
F27 C157 1.310(5) . ?
F28 C158 1.331(5) . ?
F29 C159 1.314(5) . ?
F30 C160 1.358(5) . ?
F31 C166 1.329(5) . ?
F32 C165 1.351(5) . ?
F33 C164 1.324(5) . ?
F34 C163 1.327(5) . ?
F35 C162 1.353(5) . ?
F36 C168 1.330(6) . ?
F37 C169 1.329(7) . ?
F38 C170 1.327(6) . ?
F39 C171 1.322(8) . ?
F40 C172 1.348(6) . ?
S4 C76 1.665(12) . ?
S4 C73 1.693(7) . ?
C73 C74 1.411(10) . ?
C73 C72 1.431(10) . ?
C74 C75 1.461(11) . ?
C74 H55 0.9500 . ?
C75 C76 1.374(13) . ?
C75 H56 0.9500 . ?
C76 H57 0.9500 . ?
S4A C76A 1.682(10) . ?
S4A C73A 1.710(9) . ?
C75A C76A 1.356(12) . ?
C75A C74A 1.400(12) . ?
C75A H58 0.9500 . ?
C76A H59 0.9500 . ?
C73A C74A 1.386(10) . ?
C73A C72 1.600(10) . ?
C74A H60 0.9500 . ?
C1 C30 1.386(6) . ?
C1 C2 1.458(6) . ?
C2 C3 1.322(6) . ?
C2 H5 0.9500 . ?
C3 C4 1.475(6) . ?
C3 H6 0.9500 . ?
C4 C5 1.470(5) . ?
C5 C6 1.393(6) . ?
C5 C61 1.445(6) . ?
C6 C7 1.449(6) . ?
C7 C8 1.347(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.468(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.409(5) . ?
C10 C11 1.402(6) . ?
C10 C125 1.482(6) . ?
C11 C12 1.444(6) . ?
C12 C13 1.340(7) . ?
C12 H9 0.9500 . ?
C13 C14 1.431(6) . ?
C13 H10 0.9500 . ?
C14 C15 1.388(7) . ?
C15 C16 1.442(6) . ?
C15 C131 1.522(6) . ?
C16 C17 1.446(7) . ?
C17 C18 1.350(6) . ?
C17 H11 0.9500 . ?
C18 C19 1.462(7) . ?
C18 H12 0.9500 . ?
C19 C20 1.414(5) . ?
C20 C77 1.422(7) . ?
C20 C21 1.464(6) . ?
C21 C22 1.482(6) . ?
C22 C23 1.331(6) . ?
C22 H13 0.9500 . ?
C23 C24 1.425(6) . ?
C23 H14 0.9500 . ?
C24 C25 1.386(5) . ?
C25 C26 1.423(6) . ?
C26 C27 1.414(5) . ?
C27 C28 1.374(7) . ?
C27 H15 0.9500 . ?
C28 C29 1.398(6) . ?
C28 H16 0.9500 . ?
C29 C30 1.420(6) . ?
C30 C143 1.469(5) . ?
C31 C60 1.373(6) . ?
C31 C32 1.454(6) . ?
C32 C33 1.335(6) . ?
C32 H17 0.9500 . ?
C33 C34 1.464(5) . ?
C33 H18 0.9500 . ?
C34 C35 1.448(6) . ?
C35 C36 1.418(6) . ?
C35 C93 1.426(6) . ?
C36 C37 1.464(6) . ?
C37 C38 1.335(6) . ?
C37 H19 0.9500 . ?
C38 C39 1.458(6) . ?
C38 H20 0.9500 . ?
C39 C40 1.419(6) . ?
C40 C41 1.416(6) . ?
C40 C149 1.469(6) . ?
C41 C42 1.431(6) . ?
C42 C43 1.346(7) . ?
C42 H21 0.9500 . ?
C43 C44 1.441(6) . ?
C43 H22 0.9500 . ?
C44 C45 1.400(6) . ?
C45 C46 1.425(6) . ?
C45 C155 1.484(6) . ?
C46 C47 1.444(7) . ?
C47 C48 1.350(6) . ?
C47 H23 0.9500 . ?
C48 C49 1.452(6) . ?
C48 H24 0.9500 . ?
C49 C50 1.394(5) . ?
C50 C109 1.434(6) . ?
C50 C51 1.473(6) . ?
C51 C52 1.458(5) . ?
C52 C53 1.346(6) . ?
C52 H25 0.9500 . ?
C53 C54 1.439(5) . ?
C53 H26 0.9500 . ?
C54 C55 1.368(6) . ?
C55 C56 1.451(5) . ?
C55 C161 1.490(6) . ?
C56 C57 1.393(6) . ?
C57 C58 1.366(6) . ?
C57 H27 0.9500 . ?
C58 C59 1.427(6) . ?
C58 H28 0.9500 . ?
C59 C60 1.409(6) . ?
C60 C167 1.502(5) . ?
C61 C62 1.375(6) . ?
C62 C63 1.395(6) . ?
C62 H29 0.9500 . ?
C63 C64 1.372(6) . ?
C63 H30 0.9500 . ?
C64 C65 1.444(6) . ?
C65 C66 1.351(6) . ?
C66 C67 1.435(7) . ?
C66 H31 0.9500 . ?
C67 C68 1.342(6) . ?
C67 H32 0.9500 . ?
C68 C69 1.446(7) . ?
C69 C70 1.355(7) . ?
C70 C71 1.397(8) . ?
C70 H33 0.9500 . ?
C71 C72 1.330(9) . ?
C71 H34 0.9500 . ?
C77 C78 1.419(6) . ?
C78 C79 1.383(7) . ?
C78 H35 0.9500 . ?
C79 C80 1.365(6) . ?
C79 H36 0.9500 . ?
C80 C81 1.448(7) . ?
C81 C82 1.398(7) . ?
C82 C83 1.423(7) . ?
C82 H37 0.9500 . ?
C83 C84 1.353(6) . ?
C83 H38 0.9500 . ?
C84 C85 1.460(6) . ?
C85 C86 1.370(7) . ?
C86 C87 1.380(7) . ?
C86 H39 0.9500 . ?
C87 C88 1.346(7) . ?
C87 H40 0.9500 . ?
C88 C89 1.441(7) . ?
C89 C90 1.554(6) . ?
C90 C91 1.408(7) . ?
C90 H41 0.9500 . ?
C91 C92 1.322(15) . ?
C91 H42 0.9500 . ?
C92 H43 0.9500 . ?
C93 C94 1.435(6) . ?
C94 C95 1.352(7) . ?
C94 H44 0.9500 . ?
C95 C96 1.387(9) . ?
C95 H45 0.9500 . ?
C96 C97 1.470(8) . ?
C96 C240 1.591(18) . ?
S10 C97 1.669(7) . ?
S10 C100 1.730(6) . ?
S11 C101 1.682(9) . ?
S11 C104 1.728(9) . ?
S12 C108 1.683(9) . ?
S12 C105 1.704(7) . ?
C97 C98 1.451(10) . ?
C98 C99 1.447(10) . ?
C98 H77 0.9500 . ?
C99 C100 1.404(11) . ?
C99 H78 0.9500 . ?
C100 C101 1.413(10) . ?
C101 C102 1.336(11) . ?
C102 C103 1.395(12) . ?
C102 H79 0.9500 . ?
C103 C104 1.364(11) . ?
C103 H80 0.9500 . ?
C104 C105 1.425(8) . ?
C105 C106 1.402(11) . ?
C106 C107 1.362(12) . ?
C106 H81 0.9500 . ?
C107 C108 1.393(12) . ?
C107 H82 0.9500 . ?
C108 H83 0.9500 . ?
C109 C110 1.376(5) . ?
C110 C111 1.405(6) . ?
C110 H46 0.9500 . ?
C111 C112 1.380(6) . ?
C111 H47 0.9500 . ?
C112 C113 1.426(6) . ?
C113 C114 1.418(7) . ?
C114 C115 1.392(7) . ?
C114 H48 0.9500 . ?
C115 C116 1.368(7) . ?
C115 H49 0.9500 . ?
C116 C117 1.429(8) . ?
C117 C118 1.369(9) . ?
C118 C119 1.393(10) . ?
C118 H50 0.9500 . ?
C119 C120 1.329(10) . ?
C119 H51 0.9500 . ?
C120 C121 1.451(9) . ?
C121 C122 1.457(9) . ?
C122 C123 1.499(10) . ?
C122 H52 0.9500 . ?
C123 C124 1.276(16) . ?
C123 H53 0.9500 . ?
C124 H54 0.9500 . ?
C125 C130 1.380(7) . ?
C125 C126 1.397(6) . ?
C126 C127 1.385(7) . ?
C127 C128 1.363(7) . ?
C128 C129 1.412(7) . ?
C129 C130 1.392(7) . ?
C131 C132 1.371(8) . ?
C131 C136 1.405(7) . ?
C132 C133 1.386(7) . ?
C133 C134 1.406(9) . ?
C134 C135 1.356(8) . ?
C135 C136 1.380(7) . ?
C143 C148 1.381(6) . ?
C143 C144 1.389(7) . ?
C144 C145 1.363(7) . ?
C145 C146 1.399(10) . ?
C146 C147 1.351(10) . ?
C147 C148 1.386(7) . ?
C149 C154 1.379(6) . ?
C149 C150 1.388(7) . ?
C150 C151 1.392(8) . ?
C151 C152 1.324(8) . ?
C152 C153 1.362(8) . ?
C153 C154 1.407(7) . ?
C155 C160 1.366(6) . ?
C155 C156 1.416(7) . ?
C156 C157 1.393(6) . ?
C157 C158 1.381(6) . ?
C158 C159 1.389(7) . ?
C159 C160 1.382(6) . ?
C161 C162 1.365(6) . ?
C161 C166 1.391(6) . ?
C162 C163 1.403(6) . ?
C163 C164 1.385(7) . ?
C164 C165 1.372(7) . ?
C165 C166 1.377(6) . ?
C167 C168 1.378(7) . ?
C167 C172 1.382(7) . ?
C168 C169 1.394(7) . ?
C169 C170 1.373(9) . ?
C170 C171 1.387(10) . ?
C171 C172 1.375(7) . ?
C173 C174 1.658(16) . ?
C173 H61 0.9800 . ?
C173 H62 0.9800 . ?
C173 H63 0.9800 . ?
C174 C175 1.493(16) . ?
C174 H64 0.9900 . ?
C174 H65 0.9900 . ?
C175 C176 1.443(13) . ?
C175 H66 0.9900 . ?
C175 H67 0.9900 . ?
C176 C177 1.506(14) . ?
C176 H68 0.9900 . ?
C176 H69 0.9900 . ?
C177 C178 1.326(14) . ?
C177 H70 0.9900 . ?
C177 H71 0.9900 . ?
C178 C179 1.68(2) . ?
C178 H72 0.9900 . ?
C178 H73 0.9900 . ?
C179 H74 0.9800 . ?
C179 H75 0.9800 . ?
C179 H76 0.9800 . ?
C180 C181 1.501(12) . ?
C180 H84 0.9800 . ?
C180 H85 0.9800 . ?
C180 H86 0.9800 . ?
C181 C182 1.510(10) . ?
C181 H87 0.9900 . ?
C181 H88 0.9900 . ?
C182 C183 1.459(9) . ?
C182 H89 0.9900 . ?
C182 H90 0.9900 . ?
C183 C184 1.459(11) . ?
C183 H91 0.9900 . ?
C183 H92 0.9900 . ?
C184 C185 1.603(13) . ?
C184 H93 0.9900 . ?
C184 H94 0.9900 . ?
C185 C186 1.494(15) . ?
C185 H95 0.9900 . ?
C185 H96 0.9900 . ?
C186 H97 0.9800 . ?
C186 H98 0.9800 . ?
C186 H99 0.9800 . ?
C189 Cl9 1.53(3) . ?
C189 Cl7 1.67(3) . ?
C189 Cl8 1.72(3) . ?
S17 C243 1.718(13) . ?
S17 C240 1.736(13) . ?
S18 C247 1.680(13) . ?
S18 C244 1.713(12) . ?
C241 C240 1.365(17) . ?
C241 C242 1.394(12) . ?
C241 H100 0.9500 . ?
C243 C242 1.365(14) . ?
C243 C244 1.449(13) . ?
C242 H101 0.9500 . ?
C248 C249 1.344(14) . ?
C248 C247 1.477(14) . ?
C248 S19 1.723(12) . ?
C249 C250 1.442(15) . ?
C249 H102 0.9500 . ?
C246 C245 1.414(13) . ?
C246 C247 1.418(15) . ?
C246 H103 0.9500 . ?
S19 C251 1.690(13) . ?
C251 C250 1.320(15) . ?
C251 H104 0.9500 . ?
C250 H105 0.9500 . ?
C245 C244 1.455(13) . ?
C245 H106 0.9500 . ?
C187 Cl5 1.724(11) . ?
C187 Cl6 1.751(11) . ?
C187 Cl4 1.781(10) . ?
C188 Cl2 1.730(8) . ?
C188 Cl1 1.740(10) . ?
C188 Cl3 1.756(9) . ?
C224 C223 1.688(12) . ?
C224 C225 1.695(13) . ?
C221 C220 1.674(12) . ?
C221 C222 1.674(12) . ?
C222 C223 1.663(11) . ?
C220 C219 1.686(14) . ?

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
C64 S1 C61 91.9(2) . . ?
C65 S2 C68 92.2(2) . . ?
C72 S3 C69 92.0(3) . . ?
C80 S5 C77 92.6(2) . . ?
C81 S6 C84 93.0(2) . . ?
C85 S7 C88 92.4(2) . . ?
C92 S8 C89 97.7(5) . . ?
C96 S9 C93 92.5(3) . . ?
C112 S13 C109 92.08(19) . . ?
C113 S14 C116 93.8(2) . . ?
C117 S15 C120 93.8(3) . . ?
C124 S16 C121 95.1(5) . . ?
C4 N1 C1 105.9(3) . . ?
C6 N2 C9 106.0(4) . . ?
C11 N3 C14 111.4(3) . . ?
C11 N3 H1 124.3 . . ?
C14 N3 H1 124.3 . . ?
C16 N4 C19 106.5(4) . . ?
C21 N5 C24 106.4(3) . . ?
C26 N6 C29 109.9(3) . . ?
C26 N6 H2 125.0 . . ?
C29 N6 H2 125.0 . . ?
C34 N7 C31 106.0(3) . . ?
C39 N8 C36 106.4(3) . . ?
C41 N9 C44 111.1(3) . . ?
C41 N9 H3 124.5 . . ?
C44 N9 H3 124.5 . . ?
C46 N10 C49 106.8(3) . . ?
C51 N11 C54 106.0(3) . . ?
C56 N12 C59 109.7(3) . . ?
C56 N12 H4 125.1 . . ?
C59 N12 H4 125.1 . . ?
C138 C137 C142 120.0 . . ?
C138 C137 C25 121.2(3) . . ?
C142 C137 C25 118.8(3) . . ?
F15 C138 C137 120.5(3) . . ?
F15 C138 C139 119.4(3) . . ?
C137 C138 C139 120.0 . . ?
F14 C139 C140 120.3(4) . . ?
F14 C139 C138 119.7(4) . . ?
C140 C139 C138 120.0 . . ?
F13 C140 C139 120.7(4) . . ?
F13 C140 C141 119.3(4) . . ?
C139 C140 C141 120.0 . . ?
F12 C141 C142 120.5(3) . . ?
F12 C141 C140 119.5(3) . . ?
C142 C141 C140 120.0 . . ?
F11 C142 C141 117.6(3) . . ?
F11 C142 C137 122.4(3) . . ?
C141 C142 C137 120.0 . . ?
F45 C234 C235 116.8(8) . . ?
F45 C234 C236 123.2(8) . . ?
C235 C234 C236 120.0 . . ?
C234 C235 C237 120.0 . . ?
C234 C235 F42 130.5(10) . . ?
C237 C235 F42 109.5(10) . . ?
C235 C237 C238 120.0 . . ?
C235 C237 F41 119.9(10) . . ?
C238 C237 F41 120.1(10) . . ?
F43 C238 C239 117.3(12) . . ?
F43 C238 C237 122.7(12) . . ?
C239 C238 C237 120.0 . . ?
F44 C239 C236 119.4(10) . . ?
F44 C239 C238 120.6(10) . . ?
C236 C239 C238 120.0 . . ?
C239 C236 C234 120.0 . . ?
C239 C236 C25 126.6(6) . . ?
C234 C236 C25 113.4(6) . . ?
C76 S4 C73 92.6(5) . . ?
C74 C73 C72 132.2(6) . . ?
C74 C73 S4 115.0(6) . . ?
C72 C73 S4 112.6(6) . . ?
C73 C74 C75 105.5(7) . . ?
C73 C74 H55 127.3 . . ?
C75 C74 H55 127.3 . . ?
C76 C75 C74 115.3(9) . . ?
C76 C75 H56 122.4 . . ?
C74 C75 H56 122.4 . . ?
C75 C76 S4 111.7(9) . . ?
C75 C76 H57 124.2 . . ?
S4 C76 H57 124.2 . . ?
C76A S4A C73A 90.8(5) . . ?
C76A C75A C74A 109.8(8) . . ?
C76A C75A H58 125.1 . . ?
C74A C75A H58 125.1 . . ?
C75A C76A S4A 115.1(8) . . ?
C75A C76A H59 122.4 . . ?
S4A C76A H59 122.4 . . ?
C74A C73A C72 136.6(8) . . ?
C74A C73A S4A 110.6(7) . . ?
C72 C73A S4A 112.8(5) . . ?
C75A C74A C73A 113.6(8) . . ?
C75A C74A H60 123.2 . . ?
C73A C74A H60 123.2 . . ?
C30 C1 N1 121.8(4) . . ?
C30 C1 C2 129.0(4) . . ?
N1 C1 C2 109.2(3) . . ?
C3 C2 C1 107.4(4) . . ?
C3 C2 H5 126.3 . . ?
C1 C2 H5 126.3 . . ?
C2 C3 C4 106.2(4) . . ?
C2 C3 H6 126.9 . . ?
C4 C3 H6 126.9 . . ?
N1 C4 C5 123.9(4) . . ?
N1 C4 C3 111.2(3) . . ?
C5 C4 C3 124.4(4) . . ?
C6 C5 C61 123.6(4) . . ?
C6 C5 C4 118.6(4) . . ?
C61 C5 C4 117.6(4) . . ?
N2 C6 C5 120.2(4) . . ?
N2 C6 C7 111.2(4) . . ?
C5 C6 C7 128.3(4) . . ?
C8 C7 C6 105.9(4) . . ?
C8 C7 H7 127.1 . . ?
C6 C7 H7 127.1 . . ?
C7 C8 C9 107.7(4) . . ?
C7 C8 H8 126.2 . . ?
C9 C8 H8 126.2 . . ?
N2 C9 C10 123.3(4) . . ?
N2 C9 C8 109.2(3) . . ?
C10 C9 C8 127.5(4) . . ?
C11 C10 C9 121.7(4) . . ?
C11 C10 C125 120.0(4) . . ?
C9 C10 C125 118.3(4) . . ?
N3 C11 C10 123.1(4) . . ?
N3 C11 C12 105.8(4) . . ?
C10 C11 C12 131.0(4) . . ?
C13 C12 C11 108.2(4) . . ?
C13 C12 H9 125.9 . . ?
C11 C12 H9 125.9 . . ?
C12 C13 C14 108.8(4) . . ?
C12 C13 H10 125.6 . . ?
C14 C13 H10 125.6 . . ?
N3 C14 C15 122.2(4) . . ?
N3 C14 C13 105.7(4) . . ?
C15 C14 C13 132.0(4) . . ?
C14 C15 C16 123.4(4) . . ?
C14 C15 C131 119.7(4) . . ?
C16 C15 C131 116.7(4) . . ?
N4 C16 C15 120.8(4) . . ?
N4 C16 C17 111.4(4) . . ?
C15 C16 C17 127.7(4) . . ?
C18 C17 C16 105.8(4) . . ?
C18 C17 H11 127.1 . . ?
C16 C17 H11 127.1 . . ?
C17 C18 C19 106.2(4) . . ?
C17 C18 H12 126.9 . . ?
C19 C18 H12 126.9 . . ?
N4 C19 C20 121.6(4) . . ?
N4 C19 C18 110.1(3) . . ?
C20 C19 C18 128.0(4) . . ?
C19 C20 C77 122.2(4) . . ?
C19 C20 C21 118.4(4) . . ?
C77 C20 C21 119.1(4) . . ?
N5 C21 C20 125.6(4) . . ?
N5 C21 C22 109.7(3) . . ?
C20 C21 C22 124.6(3) . . ?
C23 C22 C21 106.5(4) . . ?
C23 C22 H13 126.7 . . ?
C21 C22 H13 126.7 . . ?
C22 C23 C24 107.0(4) . . ?
C22 C23 H14 126.5 . . ?
C24 C23 H14 126.5 . . ?
C25 C24 N5 122.9(4) . . ?
C25 C24 C23 127.0(4) . . ?
N5 C24 C23 110.1(3) . . ?
C24 C25 C26 123.8(4) . . ?
C24 C25 C236 108.7(4) . . ?
C26 C25 C236 127.2(4) . . ?
C24 C25 C137 121.3(4) . . ?
C26 C25 C137 114.9(3) . . ?
C236 C25 C137 14.1(4) . . ?
N6 C26 C27 106.8(4) . . ?
N6 C26 C25 124.7(3) . . ?
C27 C26 C25 128.4(4) . . ?
C28 C27 C26 108.0(4) . . ?
C28 C27 H15 126.0 . . ?
C26 C27 H15 126.0 . . ?
C27 C28 C29 108.5(4) . . ?
C27 C28 H16 125.8 . . ?
C29 C28 H16 125.8 . . ?
N6 C29 C28 106.8(4) . . ?
N6 C29 C30 124.5(3) . . ?
C28 C29 C30 128.7(4) . . ?
C1 C30 C29 125.1(3) . . ?
C1 C30 C143 120.1(4) . . ?
C29 C30 C143 114.7(3) . . ?
C60 C31 N7 122.9(4) . . ?
C60 C31 C32 127.6(4) . . ?
N7 C31 C32 109.5(4) . . ?
C33 C32 C31 106.7(3) . . ?
C33 C32 H17 126.7 . . ?
C31 C32 H17 126.7 . . ?
C32 C33 C34 106.9(4) . . ?
C32 C33 H18 126.5 . . ?
C34 C33 H18 126.5 . . ?
N7 C34 C35 123.5(3) . . ?
N7 C34 C33 110.9(3) . . ?
C35 C34 C33 125.4(4) . . ?
C36 C35 C93 121.8(4) . . ?
C36 C35 C34 117.7(4) . . ?
C93 C35 C34 120.4(4) . . ?
N8 C36 C35 120.2(4) . . ?
N8 C36 C37 109.5(3) . . ?
C35 C36 C37 130.3(3) . . ?
C38 C37 C36 106.8(4) . . ?
C38 C37 H19 126.6 . . ?
C36 C37 H19 126.6 . . ?
C37 C38 C39 107.1(4) . . ?
C37 C38 H20 126.4 . . ?
C39 C38 H20 126.4 . . ?
N8 C39 C40 122.7(4) . . ?
N8 C39 C38 110.2(3) . . ?
C40 C39 C38 127.0(4) . . ?
C41 C40 C39 121.2(4) . . ?
C41 C40 C149 118.9(4) . . ?
C39 C40 C149 119.9(4) . . ?
N9 C41 C40 124.4(4) . . ?
N9 C41 C42 107.1(3) . . ?
C40 C41 C42 128.4(4) . . ?
C43 C42 C41 107.6(4) . . ?
C43 C42 H21 126.2 . . ?
C41 C42 H21 126.2 . . ?
C42 C43 C44 108.7(4) . . ?
C42 C43 H22 125.6 . . ?
C44 C43 H22 125.6 . . ?
N9 C44 C45 124.2(4) . . ?
N9 C44 C43 105.5(4) . . ?
C45 C44 C43 130.3(4) . . ?
C44 C45 C46 121.9(4) . . ?
C44 C45 C155 119.1(4) . . ?
C46 C45 C155 119.0(4) . . ?
N10 C46 C45 122.9(4) . . ?
N10 C46 C47 110.6(4) . . ?
C45 C46 C47 126.3(4) . . ?
C48 C47 C46 106.5(4) . . ?
C48 C47 H23 126.7 . . ?
C46 C47 H23 126.7 . . ?
C47 C48 C49 107.0(4) . . ?
C47 C48 H24 126.5 . . ?
C49 C48 H24 126.5 . . ?
N10 C49 C50 120.1(4) . . ?
N10 C49 C48 109.0(3) . . ?
C50 C49 C48 130.8(4) . . ?
C49 C50 C109 123.3(4) . . ?
C49 C50 C51 116.5(4) . . ?
C109 C50 C51 120.1(3) . . ?
N11 C51 C52 110.9(4) . . ?
N11 C51 C50 124.7(3) . . ?
C52 C51 C50 124.2(3) . . ?
C53 C52 C51 106.7(3) . . ?
C53 C52 H25 126.7 . . ?
C51 C52 H25 126.7 . . ?
C52 C53 C54 106.5(3) . . ?
C52 C53 H26 126.8 . . ?
C54 C53 H26 126.8 . . ?
C55 C54 N11 123.8(3) . . ?
C55 C54 C53 126.3(4) . . ?
N11 C54 C53 109.9(3) . . ?
C54 C55 C56 124.9(4) . . ?
C54 C55 C161 118.2(3) . . ?
C56 C55 C161 116.9(3) . . ?
N12 C56 C57 107.6(3) . . ?
N12 C56 C55 122.7(3) . . ?
C57 C56 C55 129.7(4) . . ?
C58 C57 C56 108.7(4) . . ?
C58 C57 H27 125.7 . . ?
C56 C57 H27 125.7 . . ?
C57 C58 C59 107.2(3) . . ?
C57 C58 H28 126.4 . . ?
C59 C58 H28 126.4 . . ?
N12 C59 C60 123.7(4) . . ?
N12 C59 C58 106.7(3) . . ?
C60 C59 C58 129.5(3) . . ?
C31 C60 C59 125.2(3) . . ?
C31 C60 C167 117.5(4) . . ?
C59 C60 C167 117.3(4) . . ?
C62 C61 C5 127.9(4) . . ?
C62 C61 S1 109.7(3) . . ?
C5 C61 S1 122.3(3) . . ?
C61 C62 C63 114.4(4) . . ?
C61 C62 H29 122.8 . . ?
C63 C62 H29 122.8 . . ?
C64 C63 C62 113.3(4) . . ?
C64 C63 H30 123.4 . . ?
C62 C63 H30 123.4 . . ?
C63 C64 C65 129.0(4) . . ?
C63 C64 S1 110.7(3) . . ?
C65 C64 S1 120.2(3) . . ?
C66 C65 C64 129.2(4) . . ?
C66 C65 S2 111.1(3) . . ?
C64 C65 S2 119.6(3) . . ?
C65 C66 C67 112.4(4) . . ?
C65 C66 H31 123.8 . . ?
C67 C66 H31 123.8 . . ?
C68 C67 C66 113.5(4) . . ?
C68 C67 H32 123.2 . . ?
C66 C67 H32 123.2 . . ?
C67 C68 C69 128.7(4) . . ?
C67 C68 S2 110.8(3) . . ?
C69 C68 S2 120.4(3) . . ?
C70 C69 C68 130.4(4) . . ?
C70 C69 S3 109.2(4) . . ?
C68 C69 S3 120.4(3) . . ?
C69 C70 C71 114.1(5) . . ?
C69 C70 H33 123.0 . . ?
C71 C70 H33 123.0 . . ?
C72 C71 C70 114.2(5) . . ?
C72 C71 H34 122.9 . . ?
C70 C71 H34 122.9 . . ?
C71 C72 C73 117.8(6) . . ?
C71 C72 C73A 139.8(6) . . ?
C73 C72 C73A 24.4(4) . . ?
C71 C72 S3 110.6(4) . . ?
C73 C72 S3 131.3(5) . . ?
C73A C72 S3 109.3(5) . . ?
C78 C77 C20 128.3(4) . . ?
C78 C77 S5 108.6(3) . . ?
C20 C77 S5 122.9(3) . . ?
C79 C78 C77 113.8(4) . . ?
C79 C78 H35 123.1 . . ?
C77 C78 H35 123.1 . . ?
C80 C79 C78 113.2(4) . . ?
C80 C79 H36 123.4 . . ?
C78 C79 H36 123.4 . . ?
C79 C80 C81 128.2(4) . . ?
C79 C80 S5 111.9(4) . . ?
C81 C80 S5 119.8(3) . . ?
C82 C81 C80 128.4(4) . . ?
C82 C81 S6 109.8(3) . . ?
C80 C81 S6 121.8(3) . . ?
C81 C82 C83 112.7(4) . . ?
C81 C82 H37 123.6 . . ?
C83 C82 H37 123.6 . . ?
C84 C83 C82 113.6(4) . . ?
C84 C83 H38 123.2 . . ?
C82 C83 H38 123.2 . . ?
C83 C84 C85 128.6(5) . . ?
C83 C84 S6 110.8(4) . . ?
C85 C84 S6 120.6(3) . . ?
C86 C85 C84 130.5(4) . . ?
C86 C85 S7 109.2(3) . . ?
C84 C85 S7 120.2(4) . . ?
C85 C86 C87 113.9(5) . . ?
C85 C86 H39 123.0 . . ?
C87 C86 H39 123.0 . . ?
C88 C87 C86 114.6(5) . . ?
C88 C87 H40 122.7 . . ?
C86 C87 H40 122.7 . . ?
C87 C88 C89 130.5(5) . . ?
C87 C88 S7 109.9(4) . . ?
C89 C88 S7 119.6(4) . . ?
C88 C89 C90 127.6(5) . . ?
C88 C89 S8 124.1(4) . . ?
C90 C89 S8 108.3(3) . . ?
C91 C90 C89 104.6(5) . . ?
C91 C90 H41 127.7 . . ?
C89 C90 H41 127.7 . . ?
C92 C91 C90 116.9(8) . . ?
C92 C91 H42 121.6 . . ?
C90 C91 H42 121.6 . . ?
C91 C92 S8 112.5(7) . . ?
C91 C92 H43 123.7 . . ?
S8 C92 H43 123.7 . . ?
C35 C93 C94 128.0(4) . . ?
C35 C93 S9 123.3(3) . . ?
C94 C93 S9 108.7(3) . . ?
C95 C94 C93 113.1(4) . . ?
C95 C94 H44 123.4 . . ?
C93 C94 H44 123.4 . . ?
C94 C95 C96 114.2(5) . . ?
C94 C95 H45 122.9 . . ?
C96 C95 H45 122.9 . . ?
C95 C96 C97 121.0(6) . . ?
C95 C96 C240 142.7(7) . . ?
C97 C96 C240 21.7(6) . . ?
C95 C96 S9 111.4(4) . . ?
C97 C96 S9 127.3(6) . . ?
C240 C96 S9 105.7(6) . . ?
C97 S10 C100 92.7(3) . . ?
C101 S11 C104 94.4(4) . . ?
C108 S12 C105 91.2(5) . . ?
C98 C97 C96 121.3(6) . . ?
C98 C97 S10 115.8(4) . . ?
C96 C97 S10 123.0(6) . . ?
C99 C98 C97 105.7(6) . . ?
C99 C98 H77 127.1 . . ?
C97 C98 H77 127.1 . . ?
C100 C99 C98 116.1(6) . . ?
C100 C99 H78 122.0 . . ?
C98 C99 H78 122.0 . . ?
C99 C100 C101 131.5(7) . . ?
C99 C100 S10 109.8(5) . . ?
C101 C100 S10 118.7(6) . . ?
C102 C101 C100 131.8(8) . . ?
C102 C101 S11 106.1(7) . . ?
C100 C101 S11 122.0(6) . . ?
C101 C102 C103 120.9(8) . . ?
C101 C102 H79 119.5 . . ?
C103 C102 H79 119.5 . . ?
C104 C103 C102 107.8(7) . . ?
C104 C103 H80 126.1 . . ?
C102 C103 H80 126.1 . . ?
C103 C104 C105 128.1(8) . . ?
C103 C104 S11 110.8(6) . . ?
C105 C104 S11 121.0(7) . . ?
C106 C105 C104 125.8(7) . . ?
C106 C105 S12 110.8(6) . . ?
C104 C105 S12 123.4(7) . . ?
C107 C106 C105 113.7(7) . . ?
C107 C106 H81 123.2 . . ?
C105 C106 H81 123.2 . . ?
C106 C107 C108 110.8(7) . . ?
C106 C107 H82 124.6 . . ?
C108 C107 H82 124.6 . . ?
C107 C108 S12 113.5(8) . . ?
C107 C108 H83 123.2 . . ?
S12 C108 H83 123.2 . . ?
C110 C109 C50 127.9(4) . . ?
C110 C109 S13 109.3(3) . . ?
C50 C109 S13 122.6(3) . . ?
C109 C110 C111 115.0(4) . . ?
C109 C110 H46 122.5 . . ?
C111 C110 H46 122.5 . . ?
C112 C111 C110 112.1(3) . . ?
C112 C111 H47 124.0 . . ?
C110 C111 H47 124.0 . . ?
C111 C112 C113 126.7(4) . . ?
C111 C112 S13 111.5(3) . . ?
C113 C112 S13 121.7(3) . . ?
C114 C113 C112 126.5(4) . . ?
C114 C113 S14 109.3(3) . . ?
C112 C113 S14 124.1(3) . . ?
C115 C114 C113 112.0(4) . . ?
C115 C114 H48 124.0 . . ?
C113 C114 H48 124.0 . . ?
C116 C115 C114 114.6(5) . . ?
C116 C115 H49 122.7 . . ?
C114 C115 H49 122.7 . . ?
C115 C116 C117 127.5(5) . . ?
C115 C116 S14 109.9(4) . . ?
C117 C116 S14 122.4(4) . . ?
C118 C117 C116 128.7(6) . . ?
C118 C117 S15 108.1(5) . . ?
C116 C117 S15 123.2(4) . . ?
C117 C118 C119 114.1(7) . . ?
C117 C118 H50 122.9 . . ?
C119 C118 H50 122.9 . . ?
C120 C119 C118 114.7(6) . . ?
C120 C119 H51 122.6 . . ?
C118 C119 H51 122.6 . . ?
C119 C120 C121 130.5(6) . . ?
C119 C120 S15 109.1(5) . . ?
C121 C120 S15 120.2(5) . . ?
C120 C121 C122 126.5(6) . . ?
C120 C121 S16 122.1(6) . . ?
C122 C121 S16 111.2(5) . . ?
C121 C122 C123 104.9(6) . . ?
C121 C122 H52 127.6 . . ?
C123 C122 H52 127.6 . . ?
C124 C123 C122 116.5(10) . . ?
C124 C123 H53 121.8 . . ?
C122 C123 H53 121.7 . . ?
C123 C124 S16 111.9(8) . . ?
C123 C124 H54 124.0 . . ?
S16 C124 H54 124.0 . . ?
C130 C125 C126 116.0(4) . . ?
C130 C125 C10 121.1(4) . . ?
C126 C125 C10 122.8(4) . . ?
F1 C126 C127 117.4(4) . . ?
F1 C126 C125 119.8(4) . . ?
C127 C126 C125 122.8(4) . . ?
F2 C127 C128 119.0(5) . . ?
F2 C127 C126 120.8(5) . . ?
C128 C127 C126 120.2(4) . . ?
F3 C128 C127 122.5(4) . . ?
F3 C128 C129 118.3(5) . . ?
C127 C128 C129 119.2(5) . . ?
F4 C129 C130 121.3(4) . . ?
F4 C129 C128 119.7(4) . . ?
C130 C129 C128 119.0(4) . . ?
F5 C130 C125 121.3(4) . . ?
F5 C130 C129 115.8(4) . . ?
C125 C130 C129 122.8(4) . . ?
C132 C131 C136 117.7(4) . . ?
C132 C131 C15 120.5(5) . . ?
C136 C131 C15 121.6(5) . . ?
F6 C132 C131 120.3(4) . . ?
F6 C132 C133 116.6(5) . . ?
C131 C132 C133 123.1(6) . . ?
F7 C133 C132 123.0(6) . . ?
F7 C133 C134 119.4(5) . . ?
C132 C133 C134 117.6(5) . . ?
F8 C134 C135 120.1(6) . . ?
F8 C134 C133 119.8(5) . . ?
C135 C134 C133 120.2(5) . . ?
F9 C135 C134 120.1(5) . . ?
F9 C135 C136 118.4(5) . . ?
C134 C135 C136 121.5(5) . . ?
F10 C136 C135 119.0(5) . . ?
F10 C136 C131 121.1(4) . . ?
C135 C136 C131 119.9(5) . . ?
C148 C143 C144 115.5(4) . . ?
C148 C143 C30 121.3(4) . . ?
C144 C143 C30 123.1(4) . . ?
F16 C144 C145 117.6(5) . . ?
F16 C144 C143 118.9(4) . . ?
C145 C144 C143 123.5(5) . . ?
F17 C145 C144 121.7(6) . . ?
F17 C145 C146 119.2(5) . . ?
C144 C145 C146 119.1(6) . . ?
F18 C146 C147 119.8(6) . . ?
F18 C146 C145 121.1(7) . . ?
C147 C146 C145 119.1(5) . . ?
F19 C147 C146 119.7(5) . . ?
F19 C147 C148 119.6(6) . . ?
C146 C147 C148 120.6(5) . . ?
F20 C148 C143 119.6(4) . . ?
F20 C148 C147 118.2(5) . . ?
C143 C148 C147 122.1(5) . . ?
C154 C149 C150 117.4(4) . . ?
C154 C149 C40 121.4(4) . . ?
C150 C149 C40 121.3(4) . . ?
F21 C150 C149 120.6(4) . . ?
F21 C150 C151 119.5(5) . . ?
C149 C150 C151 119.9(4) . . ?
C152 C151 F22 121.6(5) . . ?
C152 C151 C150 122.4(5) . . ?
F22 C151 C150 116.0(5) . . ?
C151 C152 F23 121.2(5) . . ?
C151 C152 C153 119.6(5) . . ?
F23 C152 C153 119.2(5) . . ?
F24 C153 C152 120.6(4) . . ?
F24 C153 C154 119.6(5) . . ?
C152 C153 C154 119.8(4) . . ?
F25 C154 C149 121.3(4) . . ?
F25 C154 C153 117.6(4) . . ?
C149 C154 C153 121.0(5) . . ?
C160 C155 C156 116.1(4) . . ?
C160 C155 C45 122.6(4) . . ?
C156 C155 C45 121.3(4) . . ?
F26 C156 C157 117.5(4) . . ?
F26 C156 C155 120.7(4) . . ?
C157 C156 C155 121.7(4) . . ?
F27 C157 C158 121.2(4) . . ?
F27 C157 C156 119.6(4) . . ?
C158 C157 C156 119.1(4) . . ?
F28 C158 C157 119.0(4) . . ?
F28 C158 C159 120.4(4) . . ?
C157 C158 C159 120.6(4) . . ?
F29 C159 C160 121.7(4) . . ?
F29 C159 C158 119.9(3) . . ?
C160 C159 C158 118.4(4) . . ?
F30 C160 C155 119.1(4) . . ?
F30 C160 C159 116.7(4) . . ?
C155 C160 C159 124.1(4) . . ?
C162 C161 C166 116.8(4) . . ?
C162 C161 C55 122.2(4) . . ?
C166 C161 C55 120.9(4) . . ?
F35 C162 C161 120.2(4) . . ?
F35 C162 C163 117.0(4) . . ?
C161 C162 C163 122.8(4) . . ?
F34 C163 C164 120.8(4) . . ?
F34 C163 C162 120.7(4) . . ?
C164 C163 C162 118.5(4) . . ?
F33 C164 C165 120.7(4) . . ?
F33 C164 C163 119.7(4) . . ?
C165 C164 C163 119.6(4) . . ?
F32 C165 C164 118.7(4) . . ?
F32 C165 C166 120.8(4) . . ?
C164 C165 C166 120.4(4) . . ?
F31 C166 C165 117.7(4) . . ?
F31 C166 C161 120.4(4) . . ?
C165 C166 C161 121.8(4) . . ?
C168 C167 C172 115.2(4) . . ?
C168 C167 C60 123.4(4) . . ?
C172 C167 C60 121.3(4) . . ?
F36 C168 C167 119.3(4) . . ?
F36 C168 C169 117.6(5) . . ?
C167 C168 C169 123.1(5) . . ?
F37 C169 C170 120.5(5) . . ?
F37 C169 C168 120.6(6) . . ?
C170 C169 C168 118.9(5) . . ?
F38 C170 C169 120.6(6) . . ?
F38 C170 C171 119.0(6) . . ?
C169 C170 C171 120.4(5) . . ?
F39 C171 C172 123.2(6) . . ?
F39 C171 C170 118.8(5) . . ?
C172 C171 C170 118.0(6) . . ?
F40 C172 C171 115.9(5) . . ?
F40 C172 C167 119.7(4) . . ?
C171 C172 C167 124.4(5) . . ?
C174 C173 H61 109.5 . . ?
C174 C173 H62 109.5 . . ?
H61 C173 H62 109.5 . . ?
C174 C173 H63 109.5 . . ?
H61 C173 H63 109.5 . . ?
H62 C173 H63 109.5 . . ?
C175 C174 C173 100.5(10) . . ?
C175 C174 H64 111.7 . . ?
C173 C174 H64 111.7 . . ?
C175 C174 H65 111.7 . . ?
C173 C174 H65 111.7 . . ?
H64 C174 H65 109.4 . . ?
C176 C175 C174 114.2(10) . . ?
C176 C175 H66 108.7 . . ?
C174 C175 H66 108.7 . . ?
C176 C175 H67 108.7 . . ?
C174 C175 H67 108.7 . . ?
H66 C175 H67 107.6 . . ?
C175 C176 C177 111.5(9) . . ?
C175 C176 H68 109.3 . . ?
C177 C176 H68 109.3 . . ?
C175 C176 H69 109.3 . . ?
C177 C176 H69 109.3 . . ?
H68 C176 H69 108.0 . . ?
C178 C177 C176 117.6(10) . . ?
C178 C177 H70 107.9 . . ?
C176 C177 H70 107.9 . . ?
C178 C177 H71 107.9 . . ?
C176 C177 H71 107.9 . . ?
H70 C177 H71 107.2 . . ?
C177 C178 C179 108.5(13) . . ?
C177 C178 H72 110.0 . . ?
C179 C178 H72 110.0 . . ?
C177 C178 H73 110.0 . . ?
C179 C178 H73 110.0 . . ?
H72 C178 H73 108.4 . . ?
C178 C179 H74 109.5 . . ?
C178 C179 H75 109.5 . . ?
H74 C179 H75 109.5 . . ?
C178 C179 H76 109.5 . . ?
H74 C179 H76 109.5 . . ?
H75 C179 H76 109.5 . . ?
C181 C180 H84 109.5 . . ?
C181 C180 H85 109.5 . . ?
H84 C180 H85 109.5 . . ?
C181 C180 H86 109.5 . . ?
H84 C180 H86 109.5 . . ?
H85 C180 H86 109.5 . . ?
C180 C181 C182 114.8(8) . . ?
C180 C181 H87 108.6 . . ?
C182 C181 H87 108.6 . . ?
C180 C181 H88 108.6 . . ?
C182 C181 H88 108.6 . . ?
H87 C181 H88 107.5 . . ?
C183 C182 C181 118.7(7) . . ?
C183 C182 H89 107.6 . . ?
C181 C182 H89 107.6 . . ?
C183 C182 H90 107.6 . . ?
C181 C182 H90 107.6 . . ?
H89 C182 H90 107.1 . . ?
C184 C183 C182 118.7(8) . . ?
C184 C183 H91 107.6 . . ?
C182 C183 H91 107.6 . . ?
C184 C183 H92 107.6 . . ?
C182 C183 H92 107.6 . . ?
H91 C183 H92 107.1 . . ?
C183 C184 C185 111.4(9) . . ?
C183 C184 H93 109.3 . . ?
C185 C184 H93 109.3 . . ?
C183 C184 H94 109.3 . . ?
C185 C184 H94 109.3 . . ?
H93 C184 H94 108.0 . . ?
C186 C185 C184 108.7(11) . . ?
C186 C185 H95 109.9 . . ?
C184 C185 H95 109.9 . . ?
C186 C185 H96 109.9 . . ?
C184 C185 H96 109.9 . . ?
H95 C185 H96 108.3 . . ?
C185 C186 H97 109.5 . . ?
C185 C186 H98 109.5 . . ?
H97 C186 H98 109.5 . . ?
C185 C186 H99 109.5 . . ?
H97 C186 H99 109.5 . . ?
H98 C186 H99 109.5 . . ?
Cl9 C189 Cl7 123.6(17) . . ?
Cl9 C189 Cl8 121.9(19) . . ?
Cl7 C189 Cl8 107.7(16) . . ?
C243 S17 C240 96.5(7) . . ?
C247 S18 C244 99.2(7) . . ?
C240 C241 C242 125.4(11) . . ?
C240 C241 H100 117.3 . . ?
C242 C241 H100 117.3 . . ?
C242 C243 C244 127.6(11) . . ?
C242 C243 S17 111.2(8) . . ?
C244 C243 S17 120.7(9) . . ?
C243 C242 C241 106.4(10) . . ?
C243 C242 H101 126.8 . . ?
C241 C242 H101 126.8 . . ?
C241 C240 C96 138.1(10) . . ?
C241 C240 S17 100.5(11) . . ?
C96 C240 S17 121.3(10) . . ?
C249 C248 C247 101.1(11) . . ?
C249 C248 S19 109.7(9) . . ?
C247 C248 S19 149.1(10) . . ?
C248 C249 C250 116.0(11) . . ?
C248 C249 H102 122.0 . . ?
C250 C249 H102 122.0 . . ?
C245 C246 C247 114.8(10) . . ?
C245 C246 H103 122.6 . . ?
C247 C246 H103 122.6 . . ?
C251 S19 C248 90.2(7) . . ?
C250 C251 S19 117.2(11) . . ?
C250 C251 H104 121.4 . . ?
S19 C251 H104 121.4 . . ?
C251 C250 C249 107.0(11) . . ?
C251 C250 H105 126.5 . . ?
C249 C250 H105 126.5 . . ?
C246 C245 C244 113.2(9) . . ?
C246 C245 H106 123.4 . . ?
C244 C245 H106 123.4 . . ?
C243 C244 C245 138.1(10) . . ?
C243 C244 S18 116.1(9) . . ?
C245 C244 S18 105.6(7) . . ?
C246 C247 C248 145.8(12) . . ?
C246 C247 S18 107.2(9) . . ?
C248 C247 S18 106.1(10) . . ?
Cl5 C187 Cl6 112.5(7) . . ?
Cl5 C187 Cl4 104.6(5) . . ?
Cl6 C187 Cl4 105.7(6) . . ?
Cl2 C188 Cl1 110.5(5) . . ?
Cl2 C188 Cl3 111.8(5) . . ?
Cl1 C188 Cl3 108.6(5) . . ?
C223 C224 C225 102.6(8) . . ?
C220 C221 C222 102.6(8) . . ?
C223 C222 C221 104.3(8) . . ?
C222 C223 C224 102.8(6) . . ?
C221 C220 C219 101.8(9) . . ?

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
C142 C137 C138 F15 -176.6(4) . . . . ?
C25 C137 C138 F15 2.0(5) . . . . ?
C142 C137 C138 C139 0.0 . . . . ?
C25 C137 C138 C139 178.6(3) . . . . ?
F15 C138 C139 F14 -1.4(5) . . . . ?
C137 C138 C139 F14 -178.1(5) . . . . ?
F15 C138 C139 C140 176.6(4) . . . . ?
C137 C138 C139 C140 0.0 . . . . ?
F14 C139 C140 F13 -3.2(6) . . . . ?
C138 C139 C140 F13 178.7(5) . . . . ?
F14 C139 C140 C141 178.1(5) . . . . ?
C138 C139 C140 C141 0.0 . . . . ?
F13 C140 C141 F12 2.7(5) . . . . ?
C139 C140 C141 F12 -178.5(5) . . . . ?
F13 C140 C141 C142 -178.7(5) . . . . ?
C139 C140 C141 C142 0.0 . . . . ?
F12 C141 C142 F11 -2.0(4) . . . . ?
C140 C141 C142 F11 179.5(4) . . . . ?
F12 C141 C142 C137 178.5(5) . . . . ?
C140 C141 C142 C137 0.0 . . . . ?
C138 C137 C142 F11 -179.5(4) . . . . ?
C25 C137 C142 F11 1.9(4) . . . . ?
C138 C137 C142 C141 0.0 . . . . ?
C25 C137 C142 C141 -178.6(3) . . . . ?
F45 C234 C235 C237 -179.7(5) . . . . ?
C236 C234 C235 C237 0.0 . . . . ?
F45 C234 C235 F42 0.3(7) . . . . ?
C236 C234 C235 F42 180.0(6) . . . . ?
C234 C235 C237 C238 0.0 . . . . ?
F42 C235 C237 C238 -180.0(5) . . . . ?
C234 C235 C237 F41 179.7(5) . . . . ?
F42 C235 C237 F41 -0.3(6) . . . . ?
C235 C237 C238 F43 179.8(6) . . . . ?
F41 C237 C238 F43 0.1(8) . . . . ?
C235 C237 C238 C239 0.0 . . . . ?
F41 C237 C238 C239 -179.7(5) . . . . ?
F43 C238 C239 F44 0.5(8) . . . . ?
C237 C238 C239 F44 -179.7(6) . . . . ?
F43 C238 C239 C236 -179.8(6) . . . . ?
C237 C238 C239 C236 0.0 . . . . ?
F44 C239 C236 C234 179.7(6) . . . . ?
C238 C239 C236 C234 0.0 . . . . ?
F44 C239 C236 C25 3.0(7) . . . . ?
C238 C239 C236 C25 -176.7(6) . . . . ?
F45 C234 C236 C239 179.7(5) . . . . ?
C235 C234 C236 C239 0.0 . . . . ?
F45 C234 C236 C25 -3.2(6) . . . . ?
C235 C234 C236 C25 177.1(5) . . . . ?
C76 S4 C73 C74 0.1(3) . . . . ?
C76 S4 C73 C72 176.4(6) . . . . ?
C72 C73 C74 C75 -175.4(7) . . . . ?
S4 C73 C74 C75 -0.1(3) . . . . ?
C73 C74 C75 C76 0.0(7) . . . . ?
C74 C75 C76 S4 0.1(8) . . . . ?
C73 S4 C76 C75 -0.1(6) . . . . ?
C74A C75A C76A S4A -0.5(8) . . . . ?
C73A S4A C76A C75A 0.4(6) . . . . ?
C76A S4A C73A C74A -0.2(3) . . . . ?
C76A S4A C73A C72 178.3(5) . . . . ?
C76A C75A C74A C73A 0.3(7) . . . . ?
C72 C73A C74A C75A -178.1(7) . . . . ?
S4A C73A C74A C75A 0.0(4) . . . . ?
C4 N1 C1 C30 -179.7(4) . . . . ?
C4 N1 C1 C2 -0.9(4) . . . . ?
C30 C1 C2 C3 -178.9(4) . . . . ?
N1 C1 C2 C3 2.5(5) . . . . ?
C1 C2 C3 C4 -2.8(5) . . . . ?
C1 N1 C4 C5 171.3(4) . . . . ?
C1 N1 C4 C3 -0.8(5) . . . . ?
C2 C3 C4 N1 2.4(5) . . . . ?
C2 C3 C4 C5 -169.7(4) . . . . ?
N1 C4 C5 C6 143.9(4) . . . . ?
C3 C4 C5 C6 -45.0(6) . . . . ?
N1 C4 C5 C61 -41.6(6) . . . . ?
C3 C4 C5 C61 129.5(4) . . . . ?
C9 N2 C6 C5 173.5(4) . . . . ?
C9 N2 C6 C7 -1.1(5) . . . . ?
C61 C5 C6 N2 2.1(7) . . . . ?
C4 C5 C6 N2 176.3(4) . . . . ?
C61 C5 C6 C7 175.7(4) . . . . ?
C4 C5 C6 C7 -10.2(7) . . . . ?
N2 C6 C7 C8 -0.2(5) . . . . ?
C5 C6 C7 C8 -174.2(4) . . . . ?
C6 C7 C8 C9 1.3(5) . . . . ?
C6 N2 C9 C10 -177.7(4) . . . . ?
C6 N2 C9 C8 1.9(5) . . . . ?
C7 C8 C9 N2 -2.1(5) . . . . ?
C7 C8 C9 C10 177.5(4) . . . . ?
N2 C9 C10 C11 22.2(7) . . . . ?
C8 C9 C10 C11 -157.3(5) . . . . ?
N2 C9 C10 C125 -158.8(4) . . . . ?
C8 C9 C10 C125 21.7(7) . . . . ?
C14 N3 C11 C10 -176.1(4) . . . . ?
C14 N3 C11 C12 -0.5(5) . . . . ?
C9 C10 C11 N3 9.4(7) . . . . ?
C125 C10 C11 N3 -169.6(4) . . . . ?
C9 C10 C11 C12 -165.0(5) . . . . ?
C125 C10 C11 C12 16.1(8) . . . . ?
N3 C11 C12 C13 -1.7(6) . . . . ?
C10 C11 C12 C13 173.3(5) . . . . ?
C11 C12 C13 C14 3.2(6) . . . . ?
C11 N3 C14 C15 -177.3(5) . . . . ?
C11 N3 C14 C13 2.4(6) . . . . ?
C12 C13 C14 N3 -3.5(6) . . . . ?
C12 C13 C14 C15 176.2(6) . . . . ?
N3 C14 C15 C16 7.7(8) . . . . ?
C13 C14 C15 C16 -172.0(5) . . . . ?
N3 C14 C15 C131 -166.9(5) . . . . ?
C13 C14 C15 C131 13.4(9) . . . . ?
C19 N4 C16 C15 -176.1(5) . . . . ?
C19 N4 C16 C17 0.1(5) . . . . ?
C14 C15 C16 N4 16.3(8) . . . . ?
C131 C15 C16 N4 -168.9(5) . . . . ?
C14 C15 C16 C17 -159.1(5) . . . . ?
C131 C15 C16 C17 15.6(8) . . . . ?
N4 C16 C17 C18 -0.3(6) . . . . ?
C15 C16 C17 C18 175.5(5) . . . . ?
C16 C17 C18 C19 0.5(5) . . . . ?
C16 N4 C19 C20 175.3(4) . . . . ?
C16 N4 C19 C18 0.2(5) . . . . ?
C17 C18 C19 N4 -0.5(5) . . . . ?
C17 C18 C19 C20 -175.1(4) . . . . ?
N4 C19 C20 C77 4.5(7) . . . . ?
C18 C19 C20 C77 178.7(4) . . . . ?
N4 C19 C20 C21 178.5(4) . . . . ?
C18 C19 C20 C21 -7.3(7) . . . . ?
C24 N5 C21 C20 173.5(4) . . . . ?
C24 N5 C21 C22 -2.3(5) . . . . ?
C19 C20 C21 N5 142.3(4) . . . . ?
C77 C20 C21 N5 -43.5(6) . . . . ?
C19 C20 C21 C22 -42.4(6) . . . . ?
C77 C20 C21 C22 131.7(5) . . . . ?
N5 C21 C22 C23 4.0(5) . . . . ?
C20 C21 C22 C23 -171.9(4) . . . . ?
C21 C22 C23 C24 -3.8(5) . . . . ?
C21 N5 C24 C25 179.7(4) . . . . ?
C21 N5 C24 C23 0.0(5) . . . . ?
C22 C23 C24 C25 -177.1(5) . . . . ?
C22 C23 C24 N5 2.5(5) . . . . ?
N5 C24 C25 C26 -2.9(7) . . . . ?
C23 C24 C25 C26 176.7(4) . . . . ?
N5 C24 C25 C236 171.1(6) . . . . ?
C23 C24 C25 C236 -9.3(8) . . . . ?
N5 C24 C25 C137 178.3(4) . . . . ?
C23 C24 C25 C137 -2.1(7) . . . . ?
C239 C236 C25 C24 -73.4(5) . . . . ?
C234 C236 C25 C24 109.7(4) . . . . ?
C239 C236 C25 C26 100.4(6) . . . . ?
C234 C236 C25 C26 -76.5(6) . . . . ?
C239 C236 C25 C137 132.6(18) . . . . ?
C234 C236 C25 C137 -44.3(16) . . . . ?
C138 C137 C25 C24 70.0(5) . . . . ?
C142 C137 C25 C24 -111.3(4) . . . . ?
C138 C137 C25 C26 -108.8(4) . . . . ?
C142 C137 C25 C26 69.8(4) . . . . ?
C138 C137 C25 C236 99.1(17) . . . . ?
C142 C137 C25 C236 -82.3(17) . . . . ?
C29 N6 C26 C27 0.3(5) . . . . ?
C29 N6 C26 C25 -178.4(4) . . . . ?
C24 C25 C26 N6 -5.0(7) . . . . ?
C236 C25 C26 N6 -177.9(6) . . . . ?
C137 C25 C26 N6 173.8(4) . . . . ?
C24 C25 C26 C27 176.4(4) . . . . ?
C236 C25 C26 C27 3.6(9) . . . . ?
C137 C25 C26 C27 -4.7(6) . . . . ?
N6 C26 C27 C28 -0.8(5) . . . . ?
C25 C26 C27 C28 178.0(4) . . . . ?
C26 C27 C28 C29 0.9(5) . . . . ?
C26 N6 C29 C28 0.2(5) . . . . ?
C26 N6 C29 C30 179.7(4) . . . . ?
C27 C28 C29 N6 -0.7(5) . . . . ?
C27 C28 C29 C30 179.8(4) . . . . ?
N1 C1 C30 C29 -8.2(6) . . . . ?
C2 C1 C30 C29 173.3(4) . . . . ?
N1 C1 C30 C143 171.5(4) . . . . ?
C2 C1 C30 C143 -7.0(6) . . . . ?
N6 C29 C30 C1 2.3(6) . . . . ?
C28 C29 C30 C1 -178.3(4) . . . . ?
N6 C29 C30 C143 -177.4(4) . . . . ?
C28 C29 C30 C143 2.0(6) . . . . ?
C34 N7 C31 C60 -178.2(4) . . . . ?
C34 N7 C31 C32 0.8(5) . . . . ?
C60 C31 C32 C33 178.4(4) . . . . ?
N7 C31 C32 C33 -0.6(5) . . . . ?
C31 C32 C33 C34 0.1(5) . . . . ?
C31 N7 C34 C35 173.9(4) . . . . ?
C31 N7 C34 C33 -0.8(5) . . . . ?
C32 C33 C34 N7 0.4(5) . . . . ?
C32 C33 C34 C35 -174.2(4) . . . . ?
N7 C34 C35 C36 146.0(4) . . . . ?
C33 C34 C35 C36 -40.1(6) . . . . ?
N7 C34 C35 C93 -37.0(6) . . . . ?
C33 C34 C35 C93 137.0(4) . . . . ?
C39 N8 C36 C35 177.8(3) . . . . ?
C39 N8 C36 C37 -0.4(4) . . . . ?
C93 C35 C36 N8 1.8(6) . . . . ?
C34 C35 C36 N8 178.8(3) . . . . ?
C93 C35 C36 C37 179.6(4) . . . . ?
C34 C35 C36 C37 -3.4(6) . . . . ?
N8 C36 C37 C38 -0.3(4) . . . . ?
C35 C36 C37 C38 -178.3(4) . . . . ?
C36 C37 C38 C39 0.9(4) . . . . ?
C36 N8 C39 C40 -175.8(4) . . . . ?
C36 N8 C39 C38 0.9(4) . . . . ?
C37 C38 C39 N8 -1.2(5) . . . . ?
C37 C38 C39 C40 175.4(4) . . . . ?
N8 C39 C40 C41 15.9(7) . . . . ?
C38 C39 C40 C41 -160.3(4) . . . . ?
N8 C39 C40 C149 -163.4(4) . . . . ?
C38 C39 C40 C149 20.4(7) . . . . ?
C44 N9 C41 C40 178.6(5) . . . . ?
C44 N9 C41 C42 -0.2(5) . . . . ?
C39 C40 C41 N9 11.5(7) . . . . ?
C149 C40 C41 N9 -169.2(4) . . . . ?
C39 C40 C41 C42 -170.0(5) . . . . ?
C149 C40 C41 C42 9.2(8) . . . . ?
N9 C41 C42 C43 -0.8(6) . . . . ?
C40 C41 C42 C43 -179.5(5) . . . . ?
C41 C42 C43 C44 1.4(6) . . . . ?
C41 N9 C44 C45 -178.9(4) . . . . ?
C41 N9 C44 C43 1.0(5) . . . . ?
C42 C43 C44 N9 -1.5(6) . . . . ?
C42 C43 C44 C45 178.4(5) . . . . ?
N9 C44 C45 C46 10.8(7) . . . . ?
C43 C44 C45 C46 -169.1(5) . . . . ?
N9 C44 C45 C155 -170.4(4) . . . . ?
C43 C44 C45 C155 9.8(8) . . . . ?
C49 N10 C46 C45 -173.2(4) . . . . ?
C49 N10 C46 C47 1.7(4) . . . . ?
C44 C45 C46 N10 15.5(6) . . . . ?
C155 C45 C46 N10 -163.4(4) . . . . ?
C44 C45 C46 C47 -158.7(4) . . . . ?
C155 C45 C46 C47 22.5(6) . . . . ?
N10 C46 C47 C48 -2.4(5) . . . . ?
C45 C46 C47 C48 172.4(4) . . . . ?
C46 C47 C48 C49 2.0(4) . . . . ?
C46 N10 C49 C50 176.9(3) . . . . ?
C46 N10 C49 C48 -0.5(4) . . . . ?
C47 C48 C49 N10 -1.0(4) . . . . ?
C47 C48 C49 C50 -178.0(4) . . . . ?
N10 C49 C50 C109 2.5(6) . . . . ?
C48 C49 C50 C109 179.2(4) . . . . ?
N10 C49 C50 C51 179.7(3) . . . . ?
C48 C49 C50 C51 -3.6(6) . . . . ?
C54 N11 C51 C52 2.1(5) . . . . ?
C54 N11 C51 C50 178.1(4) . . . . ?
C49 C50 C51 N11 144.7(4) . . . . ?
C109 C50 C51 N11 -38.1(6) . . . . ?
C49 C50 C51 C52 -39.9(6) . . . . ?
C109 C50 C51 C52 137.4(4) . . . . ?
N11 C51 C52 C53 -1.1(5) . . . . ?
C50 C51 C52 C53 -177.1(4) . . . . ?
C51 C52 C53 C54 -0.4(5) . . . . ?
C51 N11 C54 C55 179.3(4) . . . . ?
C51 N11 C54 C53 -2.4(5) . . . . ?
C52 C53 C54 C55 -180.0(4) . . . . ?
C52 C53 C54 N11 1.8(5) . . . . ?
N11 C54 C55 C56 -1.3(7) . . . . ?
C53 C54 C55 C56 -179.4(4) . . . . ?
N11 C54 C55 C161 -178.5(4) . . . . ?
C53 C54 C55 C161 3.4(7) . . . . ?
C59 N12 C56 C57 1.0(5) . . . . ?
C59 N12 C56 C55 -177.9(4) . . . . ?
C54 C55 C56 N12 -3.3(7) . . . . ?
C161 C55 C56 N12 174.0(4) . . . . ?
C54 C55 C56 C57 178.1(5) . . . . ?
C161 C55 C56 C57 -4.7(7) . . . . ?
N12 C56 C57 C58 0.3(5) . . . . ?
C55 C56 C57 C58 179.1(4) . . . . ?
C56 C57 C58 C59 -1.5(5) . . . . ?
C56 N12 C59 C60 175.4(4) . . . . ?
C56 N12 C59 C58 -1.9(5) . . . . ?
C57 C58 C59 N12 2.0(5) . . . . ?
C57 C58 C59 C60 -175.0(5) . . . . ?
N7 C31 C60 C59 -4.8(7) . . . . ?
C32 C31 C60 C59 176.3(4) . . . . ?
N7 C31 C60 C167 174.0(4) . . . . ?
C32 C31 C60 C167 -4.8(7) . . . . ?
N12 C59 C60 C31 -4.7(7) . . . . ?
C58 C59 C60 C31 171.9(5) . . . . ?
N12 C59 C60 C167 176.5(4) . . . . ?
C58 C59 C60 C167 -6.9(7) . . . . ?
C6 C5 C61 C62 -175.4(4) . . . . ?
C4 C5 C61 C62 10.3(7) . . . . ?
C6 C5 C61 S1 7.9(6) . . . . ?
C4 C5 C61 S1 -166.3(3) . . . . ?
C64 S1 C61 C62 -0.7(3) . . . . ?
C64 S1 C61 C5 176.5(4) . . . . ?
C5 C61 C62 C63 -177.0(4) . . . . ?
S1 C61 C62 C63 0.1(5) . . . . ?
C61 C62 C63 C64 0.9(6) . . . . ?
C62 C63 C64 C65 -179.9(4) . . . . ?
C62 C63 C64 S1 -1.4(5) . . . . ?
C61 S1 C64 C63 1.2(4) . . . . ?
C61 S1 C64 C65 179.8(4) . . . . ?
C63 C64 C65 C66 -178.3(5) . . . . ?
S1 C64 C65 C66 3.3(7) . . . . ?
C63 C64 C65 S2 5.8(7) . . . . ?
S1 C64 C65 S2 -172.6(2) . . . . ?
C68 S2 C65 C66 0.1(4) . . . . ?
C68 S2 C65 C64 176.7(4) . . . . ?
C64 C65 C66 C67 -176.3(4) . . . . ?
S2 C65 C66 C67 -0.1(5) . . . . ?
C65 C66 C67 C68 0.0(6) . . . . ?
C66 C67 C68 C69 -179.7(4) . . . . ?
C66 C67 C68 S2 0.0(5) . . . . ?
C65 S2 C68 C67 0.0(4) . . . . ?
C65 S2 C68 C69 179.7(4) . . . . ?
C67 C68 C69 C70 9.5(8) . . . . ?
S2 C68 C69 C70 -170.2(4) . . . . ?
C67 C68 C69 S3 -169.4(4) . . . . ?
S2 C68 C69 S3 11.0(5) . . . . ?
C72 S3 C69 C70 0.0(4) . . . . ?
C72 S3 C69 C68 179.1(4) . . . . ?
C68 C69 C70 C71 -179.3(5) . . . . ?
S3 C69 C70 C71 -0.3(6) . . . . ?
C69 C70 C71 C72 0.6(7) . . . . ?
C70 C71 C72 C73 173.5(5) . . . . ?
C70 C71 C72 C73A -172.4(6) . . . . ?
C70 C71 C72 S3 -0.5(6) . . . . ?
C74 C73 C72 C71 -25.5(8) . . . . ?
S4 C73 C72 C71 159.1(4) . . . . ?
C74 C73 C72 C73A 176.7(11) . . . . ?
S4 C73 C72 C73A 1.3(6) . . . . ?
C74 C73 C72 S3 147.0(5) . . . . ?
S4 C73 C72 S3 -28.4(6) . . . . ?
C74A C73A C72 C71 141.8(7) . . . . ?
S4A C73A C72 C71 -36.2(9) . . . . ?
C74A C73A C72 C73 173.0(11) . . . . ?
S4A C73A C72 C73 -5.0(6) . . . . ?
C74A C73A C72 S3 -30.2(7) . . . . ?
S4A C73A C72 S3 151.8(3) . . . . ?
C69 S3 C72 C71 0.3(4) . . . . ?
C69 S3 C72 C73 -172.7(5) . . . . ?
C69 S3 C72 C73A 174.8(4) . . . . ?
C19 C20 C77 C78 -171.2(4) . . . . ?
C21 C20 C77 C78 14.8(7) . . . . ?
C19 C20 C77 S5 15.3(6) . . . . ?
C21 C20 C77 S5 -158.6(3) . . . . ?
C80 S5 C77 C78 0.0(3) . . . . ?
C80 S5 C77 C20 174.6(4) . . . . ?
C20 C77 C78 C79 -174.7(4) . . . . ?
S5 C77 C78 C79 -0.5(5) . . . . ?
C77 C78 C79 C80 0.8(6) . . . . ?
C78 C79 C80 C81 179.5(4) . . . . ?
C78 C79 C80 S5 -0.7(5) . . . . ?
C77 S5 C80 C79 0.4(4) . . . . ?
C77 S5 C80 C81 -179.9(4) . . . . ?
C79 C80 C81 C82 2.1(8) . . . . ?
S5 C80 C81 C82 -177.6(4) . . . . ?
C79 C80 C81 S6 -177.1(4) . . . . ?
S5 C80 C81 S6 3.2(5) . . . . ?
C84 S6 C81 C82 0.9(4) . . . . ?
C84 S6 C81 C80 -179.7(4) . . . . ?
C80 C81 C82 C83 178.8(4) . . . . ?
S6 C81 C82 C83 -1.9(5) . . . . ?
C81 C82 C83 C84 2.2(6) . . . . ?
C82 C83 C84 C85 178.5(4) . . . . ?
C82 C83 C84 S6 -1.5(5) . . . . ?
C81 S6 C84 C83 0.3(4) . . . . ?
C81 S6 C84 C85 -179.7(4) . . . . ?
C83 C84 C85 C86 35.9(8) . . . . ?
S6 C84 C85 C86 -144.1(5) . . . . ?
C83 C84 C85 S7 -142.2(4) . . . . ?
S6 C84 C85 S7 37.8(5) . . . . ?
C88 S7 C85 C86 -0.5(4) . . . . ?
C88 S7 C85 C84 177.9(4) . . . . ?
C84 C85 C86 C87 -177.5(5) . . . . ?
S7 C85 C86 C87 0.7(5) . . . . ?
C85 C86 C87 C88 -0.6(7) . . . . ?
C86 C87 C88 C89 179.1(5) . . . . ?
C86 C87 C88 S7 0.2(6) . . . . ?
C85 S7 C88 C87 0.2(4) . . . . ?
C85 S7 C88 C89 -178.9(4) . . . . ?
C87 C88 C89 C90 31.8(9) . . . . ?
S7 C88 C89 C90 -149.3(4) . . . . ?
C87 C88 C89 S8 -146.5(5) . . . . ?
S7 C88 C89 S8 32.3(7) . . . . ?
C92 S8 C89 C88 179.9(6) . . . . ?
C92 S8 C89 C90 1.3(5) . . . . ?
C88 C89 C90 C91 179.0(6) . . . . ?
S8 C89 C90 C91 -2.4(6) . . . . ?
C89 C90 C91 C92 2.8(10) . . . . ?
C90 C91 C92 S8 -2.0(12) . . . . ?
C89 S8 C92 C91 0.3(9) . . . . ?
C36 C35 C93 C94 -170.6(4) . . . . ?
C34 C35 C93 C94 12.5(6) . . . . ?
C36 C35 C93 S9 11.1(5) . . . . ?
C34 C35 C93 S9 -165.8(3) . . . . ?
C96 S9 C93 C35 176.6(4) . . . . ?
C96 S9 C93 C94 -2.0(3) . . . . ?
C35 C93 C94 C95 -177.6(4) . . . . ?
S9 C93 C94 C95 0.9(4) . . . . ?
C93 C94 C95 C96 1.1(5) . . . . ?
C94 C95 C96 C97 -176.6(4) . . . . ?
C94 C95 C96 C240 -175.7(7) . . . . ?
C94 C95 C96 S9 -2.6(5) . . . . ?
C93 S9 C96 C95 2.6(4) . . . . ?
C93 S9 C96 C97 176.2(4) . . . . ?
C93 S9 C96 C240 178.2(4) . . . . ?
C95 C96 C97 C98 175.3(4) . . . . ?
C240 C96 C97 C98 -3.1(8) . . . . ?
S9 C96 C97 C98 2.2(6) . . . . ?
C95 C96 C97 S10 -3.7(6) . . . . ?
C240 C96 C97 S10 177.9(11) . . . . ?
S9 C96 C97 S10 -176.8(3) . . . . ?
C100 S10 C97 C98 0.1(2) . . . . ?
C100 S10 C97 C96 179.1(4) . . . . ?
C96 C97 C98 C99 -178.9(5) . . . . ?
S10 C97 C98 C99 0.2(3) . . . . ?
C97 C98 C99 C100 -0.5(6) . . . . ?
C98 C99 C100 C101 -179.3(6) . . . . ?
C98 C99 C100 S10 0.5(6) . . . . ?
C97 S10 C100 C99 -0.3(4) . . . . ?
C97 S10 C100 C101 179.5(5) . . . . ?
C99 C100 C101 C102 -8.9(10) . . . . ?
S10 C100 C101 C102 171.3(4) . . . . ?
C99 C100 C101 S11 176.1(5) . . . . ?
S10 C100 C101 S11 -3.7(7) . . . . ?
C104 S11 C101 C102 0.0(3) . . . . ?
C104 S11 C101 C100 176.1(6) . . . . ?
C100 C101 C102 C103 -175.7(8) . . . . ?
S11 C101 C102 C103 -0.1(4) . . . . ?
C101 C102 C103 C104 0.2(7) . . . . ?
C102 C103 C104 C105 176.6(7) . . . . ?
C102 C103 C104 S11 -0.2(7) . . . . ?
C101 S11 C104 C103 0.1(5) . . . . ?
C101 S11 C104 C105 -177.0(6) . . . . ?
C103 C104 C105 C106 -168.7(6) . . . . ?
S11 C104 C105 C106 7.9(8) . . . . ?
C103 C104 C105 S12 12.6(10) . . . . ?
S11 C104 C105 S12 -170.8(4) . . . . ?
C108 S12 C105 C106 0.2(3) . . . . ?
C108 S12 C105 C104 179.1(7) . . . . ?
C104 C105 C106 C107 -178.4(7) . . . . ?
S12 C105 C106 C107 0.4(4) . . . . ?
C105 C106 C107 C108 -1.1(7) . . . . ?
C106 C107 C108 S12 1.3(8) . . . . ?
C105 S12 C108 C107 -0.9(6) . . . . ?
C49 C50 C109 C110 -172.3(4) . . . . ?
C51 C50 C109 C110 10.7(6) . . . . ?
C49 C50 C109 S13 14.1(5) . . . . ?
C51 C50 C109 S13 -162.9(3) . . . . ?
C112 S13 C109 C110 -1.7(3) . . . . ?
C112 S13 C109 C50 173.0(3) . . . . ?
C50 C109 C110 C111 -173.6(4) . . . . ?
S13 C109 C110 C111 0.7(4) . . . . ?
C109 C110 C111 C112 1.1(5) . . . . ?
C110 C111 C112 C113 174.2(4) . . . . ?
C110 C111 C112 S13 -2.3(4) . . . . ?
C109 S13 C112 C111 2.3(3) . . . . ?
C109 S13 C112 C113 -174.4(3) . . . . ?
C111 C112 C113 C114 -10.9(7) . . . . ?
S13 C112 C113 C114 165.3(4) . . . . ?
C111 C112 C113 S14 172.1(3) . . . . ?
S13 C112 C113 S14 -11.7(5) . . . . ?
C116 S14 C113 C114 -3.2(4) . . . . ?
C116 S14 C113 C112 174.3(4) . . . . ?
C112 C113 C114 C115 -170.9(4) . . . . ?
S14 C113 C114 C115 6.4(6) . . . . ?
C113 C114 C115 C116 -7.5(7) . . . . ?
C114 C115 C116 C117 179.3(5) . . . . ?
C114 C115 C116 S14 4.9(6) . . . . ?
C113 S14 C116 C115 -0.9(4) . . . . ?
C113 S14 C116 C117 -175.6(4) . . . . ?
C115 C116 C117 C118 -165.6(6) . . . . ?
S14 C116 C117 C118 8.2(8) . . . . ?
C115 C116 C117 S15 16.6(8) . . . . ?
S14 C116 C117 S15 -169.7(3) . . . . ?
C120 S15 C117 C118 3.9(5) . . . . ?
C120 S15 C117 C116 -177.8(5) . . . . ?
C116 C117 C118 C119 176.3(6) . . . . ?
S15 C117 C118 C119 -5.6(8) . . . . ?
C117 C118 C119 C120 5.0(10) . . . . ?
C118 C119 C120 C121 -177.5(6) . . . . ?
C118 C119 C120 S15 -1.8(8) . . . . ?
C117 S15 C120 C119 -1.3(5) . . . . ?
C117 S15 C120 C121 175.0(5) . . . . ?
C119 C120 C121 C122 172.4(6) . . . . ?
S15 C120 C121 C122 -3.0(8) . . . . ?
C119 C120 C121 S16 -12.9(10) . . . . ?
S15 C120 C121 S16 171.8(4) . . . . ?
C124 S16 C121 C120 -175.5(7) . . . . ?
C124 S16 C121 C122 0.0(6) . . . . ?
C120 C121 C122 C123 178.4(6) . . . . ?
S16 C121 C122 C123 3.2(6) . . . . ?
C121 C122 C123 C124 -6.4(12) . . . . ?
C122 C123 C124 S16 6.7(14) . . . . ?
C121 S16 C124 C123 -3.8(10) . . . . ?
C11 C10 C125 C130 -134.5(5) . . . . ?
C9 C10 C125 C130 46.5(6) . . . . ?
C11 C10 C125 C126 49.5(6) . . . . ?
C9 C10 C125 C126 -129.5(5) . . . . ?
C130 C125 C126 F1 -179.1(4) . . . . ?
C10 C125 C126 F1 -3.0(6) . . . . ?
C130 C125 C126 C127 0.9(6) . . . . ?
C10 C125 C126 C127 177.1(4) . . . . ?
F1 C126 C127 F2 -0.8(6) . . . . ?
C125 C126 C127 F2 179.1(4) . . . . ?
F1 C126 C127 C128 177.6(4) . . . . ?
C125 C126 C127 C128 -2.5(7) . . . . ?
F2 C127 C128 F3 1.2(7) . . . . ?
C126 C127 C128 F3 -177.3(4) . . . . ?
F2 C127 C128 C129 179.3(4) . . . . ?
C126 C127 C128 C129 0.8(7) . . . . ?
F3 C128 C129 F4 -1.3(7) . . . . ?
C127 C128 C129 F4 -179.5(4) . . . . ?
F3 C128 C129 C130 -179.7(4) . . . . ?
C127 C128 C129 C130 2.1(7) . . . . ?
C126 C125 C130 F5 -179.9(4) . . . . ?
C10 C125 C130 F5 3.8(6) . . . . ?
C126 C125 C130 C129 2.2(7) . . . . ?
C10 C125 C130 C129 -174.1(4) . . . . ?
F4 C129 C130 F5 -0.1(7) . . . . ?
C128 C129 C130 F5 178.3(4) . . . . ?
F4 C129 C130 C125 177.9(4) . . . . ?
C128 C129 C130 C125 -3.7(7) . . . . ?
C14 C15 C131 C132 -129.0(5) . . . . ?
C16 C15 C131 C132 56.1(7) . . . . ?
C14 C15 C131 C136 55.8(7) . . . . ?
C16 C15 C131 C136 -119.1(5) . . . . ?
C136 C131 C132 F6 -177.3(4) . . . . ?
C15 C131 C132 F6 7.3(7) . . . . ?
C136 C131 C132 C133 2.4(7) . . . . ?
C15 C131 C132 C133 -173.0(5) . . . . ?
F6 C132 C133 F7 -2.4(7) . . . . ?
C131 C132 C133 F7 178.0(5) . . . . ?
F6 C132 C133 C134 178.9(4) . . . . ?
C131 C132 C133 C134 -0.8(7) . . . . ?
F7 C133 C134 F8 -0.8(7) . . . . ?
C132 C133 C134 F8 178.0(4) . . . . ?
F7 C133 C134 C135 -179.8(4) . . . . ?
C132 C133 C134 C135 -1.0(7) . . . . ?
F8 C134 C135 F9 0.5(7) . . . . ?
C133 C134 C135 F9 179.5(4) . . . . ?
F8 C134 C135 C136 -177.8(4) . . . . ?
C133 C134 C135 C136 1.2(7) . . . . ?
F9 C135 C136 F10 -0.3(6) . . . . ?
C134 C135 C136 F10 178.1(4) . . . . ?
F9 C135 C136 C131 -177.9(4) . . . . ?
C134 C135 C136 C131 0.4(7) . . . . ?
C132 C131 C136 F10 -179.8(4) . . . . ?
C15 C131 C136 F10 -4.4(7) . . . . ?
C132 C131 C136 C135 -2.2(7) . . . . ?
C15 C131 C136 C135 173.2(4) . . . . ?
C1 C30 C143 C148 -79.0(6) . . . . ?
C29 C30 C143 C148 100.7(5) . . . . ?
C1 C30 C143 C144 104.5(5) . . . . ?
C29 C30 C143 C144 -75.8(6) . . . . ?
C148 C143 C144 F16 179.5(4) . . . . ?
C30 C143 C144 F16 -3.8(7) . . . . ?
C148 C143 C144 C145 -1.2(8) . . . . ?
C30 C143 C144 C145 175.5(5) . . . . ?
F16 C144 C145 F17 0.2(8) . . . . ?
C143 C144 C145 F17 -179.1(5) . . . . ?
F16 C144 C145 C146 178.9(5) . . . . ?
C143 C144 C145 C146 -0.4(9) . . . . ?
F17 C145 C146 F18 -1.2(9) . . . . ?
C144 C145 C146 F18 -179.9(5) . . . . ?
F17 C145 C146 C147 179.9(6) . . . . ?
C144 C145 C146 C147 1.1(9) . . . . ?
F18 C146 C147 F19 0.7(9) . . . . ?
C145 C146 C147 F19 179.6(5) . . . . ?
F18 C146 C147 C148 -179.2(5) . . . . ?
C145 C146 C147 C148 -0.2(9) . . . . ?
C144 C143 C148 F20 178.6(4) . . . . ?
C30 C143 C148 F20 1.9(7) . . . . ?
C144 C143 C148 C147 2.1(8) . . . . ?
C30 C143 C148 C147 -174.6(5) . . . . ?
F19 C147 C148 F20 2.1(8) . . . . ?
C146 C147 C148 F20 -178.0(5) . . . . ?
F19 C147 C148 C143 178.7(5) . . . . ?
C146 C147 C148 C143 -1.5(9) . . . . ?
C41 C40 C149 C154 -127.2(5) . . . . ?
C39 C40 C149 C154 52.1(7) . . . . ?
C41 C40 C149 C150 52.6(7) . . . . ?
C39 C40 C149 C150 -128.2(5) . . . . ?
C154 C149 C150 F21 -177.4(5) . . . . ?
C40 C149 C150 F21 2.9(8) . . . . ?
C154 C149 C150 C151 1.3(8) . . . . ?
C40 C149 C150 C151 -178.4(5) . . . . ?
F21 C150 C151 C152 178.2(6) . . . . ?
C149 C150 C151 C152 -0.5(9) . . . . ?
F21 C150 C151 F22 -1.6(8) . . . . ?
C149 C150 C151 F22 179.7(5) . . . . ?
F22 C151 C152 F23 0.9(10) . . . . ?
C150 C151 C152 F23 -179.0(6) . . . . ?
F22 C151 C152 C153 179.4(6) . . . . ?
C150 C151 C152 C153 -0.4(10) . . . . ?
C151 C152 C153 F24 179.6(6) . . . . ?
F23 C152 C153 F24 -1.8(9) . . . . ?
C151 C152 C153 C154 0.4(9) . . . . ?
F23 C152 C153 C154 179.0(5) . . . . ?
C150 C149 C154 F25 -177.3(5) . . . . ?
C40 C149 C154 F25 2.4(8) . . . . ?
C150 C149 C154 C153 -1.3(8) . . . . ?
C40 C149 C154 C153 178.4(5) . . . . ?
F24 C153 C154 F25 -2.6(8) . . . . ?
C152 C153 C154 F25 176.6(5) . . . . ?
F24 C153 C154 C149 -178.7(5) . . . . ?
C152 C153 C154 C149 0.5(9) . . . . ?
C44 C45 C155 C160 -128.1(5) . . . . ?
C46 C45 C155 C160 50.8(7) . . . . ?
C44 C45 C155 C156 51.3(7) . . . . ?
C46 C45 C155 C156 -129.8(5) . . . . ?
C160 C155 C156 F26 -177.5(5) . . . . ?
C45 C155 C156 F26 3.0(8) . . . . ?
C160 C155 C156 C157 0.5(8) . . . . ?
C45 C155 C156 C157 -179.0(5) . . . . ?
F26 C156 C157 F27 -1.3(8) . . . . ?
C155 C156 C157 F27 -179.3(5) . . . . ?
F26 C156 C157 C158 176.6(5) . . . . ?
C155 C156 C157 C158 -1.4(8) . . . . ?
F27 C157 C158 F28 -0.5(8) . . . . ?
C156 C157 C158 F28 -178.4(5) . . . . ?
F27 C157 C158 C159 179.4(5) . . . . ?
C156 C157 C158 C159 1.5(8) . . . . ?
F28 C158 C159 F29 -1.0(7) . . . . ?
C157 C158 C159 F29 179.2(4) . . . . ?
F28 C158 C159 C160 179.2(4) . . . . ?
C157 C158 C159 C160 -0.6(7) . . . . ?
C156 C155 C160 F30 -177.7(4) . . . . ?
C45 C155 C160 F30 1.7(7) . . . . ?
C156 C155 C160 C159 0.4(7) . . . . ?
C45 C155 C160 C159 179.9(5) . . . . ?
F29 C159 C160 F30 -1.9(6) . . . . ?
C158 C159 C160 F30 177.9(4) . . . . ?
F29 C159 C160 C155 179.9(4) . . . . ?
C158 C159 C160 C155 -0.3(7) . . . . ?
C54 C55 C161 C162 -100.5(5) . . . . ?
C56 C55 C161 C162 82.1(5) . . . . ?
C54 C55 C161 C166 75.1(5) . . . . ?
C56 C55 C161 C166 -102.3(5) . . . . ?
C166 C161 C162 F35 -179.5(4) . . . . ?
C55 C161 C162 F35 -3.7(6) . . . . ?
C166 C161 C162 C163 -1.2(6) . . . . ?
C55 C161 C162 C163 174.6(4) . . . . ?
F35 C162 C163 F34 0.1(6) . . . . ?
C161 C162 C163 F34 -178.3(4) . . . . ?
F35 C162 C163 C164 179.0(4) . . . . ?
C161 C162 C163 C164 0.7(6) . . . . ?
F34 C163 C164 F33 0.8(6) . . . . ?
C162 C163 C164 F33 -178.2(4) . . . . ?
F34 C163 C164 C165 178.3(4) . . . . ?
C162 C163 C164 C165 -0.7(6) . . . . ?
F33 C164 C165 F32 -2.3(6) . . . . ?
C163 C164 C165 F32 -179.8(4) . . . . ?
F33 C164 C165 C166 178.8(4) . . . . ?
C163 C164 C165 C166 1.3(7) . . . . ?
F32 C165 C166 F31 -0.4(6) . . . . ?
C164 C165 C166 F31 178.6(4) . . . . ?
F32 C165 C166 C161 179.2(4) . . . . ?
C164 C165 C166 C161 -1.9(7) . . . . ?
C162 C161 C166 F31 -178.7(4) . . . . ?
C55 C161 C166 F31 5.5(6) . . . . ?
C162 C161 C166 C165 1.8(6) . . . . ?
C55 C161 C166 C165 -174.0(4) . . . . ?
C31 C60 C167 C168 108.9(5) . . . . ?
C59 C60 C167 C168 -72.2(6) . . . . ?
C31 C60 C167 C172 -67.2(6) . . . . ?
C59 C60 C167 C172 111.7(5) . . . . ?
C172 C167 C168 F36 176.6(5) . . . . ?
C60 C167 C168 F36 0.3(7) . . . . ?
C172 C167 C168 C169 -1.4(8) . . . . ?
C60 C167 C168 C169 -177.7(5) . . . . ?
F36 C168 C169 F37 0.6(9) . . . . ?
C167 C168 C169 F37 178.6(5) . . . . ?
F36 C168 C169 C170 -177.3(6) . . . . ?
C167 C168 C169 C170 0.7(9) . . . . ?
F37 C169 C170 F38 4.0(10) . . . . ?
C168 C169 C170 F38 -178.1(6) . . . . ?
F37 C169 C170 C171 -176.1(6) . . . . ?
C168 C169 C170 C171 1.8(10) . . . . ?
F38 C170 C171 F39 -0.7(10) . . . . ?
C169 C170 C171 F39 179.5(7) . . . . ?
F38 C170 C171 C172 176.5(6) . . . . ?
C169 C170 C171 C172 -3.4(10) . . . . ?
F39 C171 C172 F40 -2.5(10) . . . . ?
C170 C171 C172 F40 -179.5(6) . . . . ?
F39 C171 C172 C167 179.7(6) . . . . ?
C170 C171 C172 C167 2.7(10) . . . . ?
C168 C167 C172 F40 -178.1(5) . . . . ?
C60 C167 C172 F40 -1.7(7) . . . . ?
C168 C167 C172 C171 -0.3(8) . . . . ?
C60 C167 C172 C171 176.0(5) . . . . ?
C173 C174 C175 C176 166.0(10) . . . . ?
C174 C175 C176 C177 -171.4(9) . . . . ?
C175 C176 C177 C178 176.6(12) . . . . ?
C176 C177 C178 C179 -179.0(11) . . . . ?
C180 C181 C182 C183 -65.6(11) . . . . ?
C181 C182 C183 C184 -67.5(11) . . . . ?
C182 C183 C184 C185 -165.8(8) . . . . ?
C183 C184 C185 C186 -176.7(9) . . . . ?
C240 S17 C243 C242 -0.1(6) . . . . ?
C240 S17 C243 C244 -172.4(8) . . . . ?
C244 C243 C242 C241 171.8(9) . . . . ?
S17 C243 C242 C241 0.2(7) . . . . ?
C240 C241 C242 C243 -0.2(7) . . . . ?
C242 C241 C240 C96 -176.5(9) . . . . ?
C242 C241 C240 S17 0.1(4) . . . . ?
C95 C96 C240 C241 -176.0(6) . . . . ?
C97 C96 C240 C241 -173.7(14) . . . . ?
S9 C96 C240 C241 10.7(8) . . . . ?
C95 C96 C240 S17 7.9(11) . . . . ?
C97 C96 C240 S17 10.2(6) . . . . ?
S9 C96 C240 S17 -165.4(4) . . . . ?
C243 S17 C240 C241 0.0(3) . . . . ?
C243 S17 C240 C96 177.4(7) . . . . ?
C247 C248 C249 C250 177.1(7) . . . . ?
S19 C248 C249 C250 0.2(4) . . . . ?
C249 C248 S19 C251 0.3(3) . . . . ?
C247 C248 S19 C251 -173.7(13) . . . . ?
C248 S19 C251 C250 -0.8(7) . . . . ?
S19 C251 C250 C249 1.0(9) . . . . ?
C248 C249 C250 C251 -0.7(7) . . . . ?
C247 C246 C245 C244 -0.2(7) . . . . ?
C242 C243 C244 C245 159.5(8) . . . . ?
S17 C243 C244 C245 -29.5(13) . . . . ?
C242 C243 C244 S18 -14.2(11) . . . . ?
S17 C243 C244 S18 156.8(6) . . . . ?
C246 C245 C244 C243 -174.1(11) . . . . ?
C246 C245 C244 S18 0.0(4) . . . . ?
C247 S18 C244 C243 175.8(8) . . . . ?
C247 S18 C244 C245 0.1(3) . . . . ?
C245 C246 C247 C248 166.4(14) . . . . ?
C245 C246 C247 S18 0.3(8) . . . . ?
C249 C248 C247 C246 17.5(15) . . . . ?
S19 C248 C247 C246 -168.2(10) . . . . ?
C249 C248 C247 S18 -176.3(5) . . . . ?
S19 C248 C247 S18 -2.0(15) . . . . ?
C244 S18 C247 C246 -0.2(6) . . . . ?
C244 S18 C247 C248 -172.2(7) . . . . ?
C220 C221 C222 C223 -175.6(10) . . . . ?
C221 C222 C223 C224 -161.7(10) . . . . ?
C225 C224 C223 C222 -3.7(13) . . . . ?
C222 C221 C220 C219 171.5(12) . . . . ?

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
N3 H1 N4 0.88 2.16 2.713(5) 120.8 .
N3 H1 N2 0.88 2.24 2.764(5) 117.9 .
N3 H1 S1 0.88 2.90 3.491(4) 126.3 .
N3 H1 S5 0.88 2.87 3.500(4) 129.5 .
N6 H2 N5 0.88 2.18 2.759(4) 122.6 .
N6 H2 N1 0.88 2.21 2.777(5) 122.1 .
N9 H3 N10 0.88 2.23 2.760(5) 118.9 .
N9 H3 N8 0.88 2.21 2.754(4) 119.5 .
N9 H3 S9 0.88 2.80 3.438(4) 130.3 .
N9 H3 S13 0.88 2.90 3.517(4) 128.5 .
N12 H4 N7 0.88 2.20 2.766(5) 121.5 .
N12 H4 N11 0.88 2.18 2.774(4) 124.1 .

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        62.50
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         1.243
_refine_diff_density_min         -0.941
_refine_diff_density_rms         0.109
