# Electronic Supplementary Material (ESI) for ChemComm.
# 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/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xsm3x05a
_database_code_depnum_ccdc_archive 'CCDC 1037525'
_audit_update_record             
;
2014-12-04 deposited with the CCDC.
2015-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        FAP-F4TCNQ
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C83 H31 Cl2.50 F6 N6'
_chemical_formula_weight         1314.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   10.3923(13)
_cell_length_b                   18.707(2)
_cell_length_c                   18.841(3)
_cell_angle_alpha                61.769(3)
_cell_angle_beta                 75.030(3)
_cell_angle_gamma                74.372(3)
_cell_volume                     3070.6(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    200
_cell_measurement_reflns_used    8575
_cell_measurement_theta_min      6.47
_cell_measurement_theta_max      54.98

_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1335
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9608
_exptl_absorpt_correction_T_max  0.9801
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30512
_diffrn_reflns_av_R_equivalents  0.1413
_diffrn_reflns_av_sigmaI/netI    0.2697
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.23
_diffrn_reflns_theta_max         27.48
_reflns_number_total             14020
_reflns_number_gt                4068
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_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)+(0.0625P)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    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14020
_refine_ls_number_parameters     910
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2538
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1744
_refine_ls_wR_factor_gt          0.1219
_refine_ls_goodness_of_fit_ref   0.814
_refine_ls_restrained_S_all      0.814
_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 0.5980(3) 0.3080(2) 0.3343(2) 0.0396(10) Uani 1 1 d . . .
C2 C 0.4291(3) 0.3392(2) 0.3526(2) 0.0419(10) Uani 1 1 d . . .
C3 C 0.4188(3) 0.4271(2) 0.3410(2) 0.0398(9) Uani 1 1 d . . .
C4 C 0.3134(4) 0.4881(2) 0.3465(2) 0.0432(10) Uani 1 1 d . . .
H1 H 0.2233 0.4777 0.3628 0.052 Uiso 1 1 calc R . .
C5 C 0.3381(4) 0.5669(2) 0.3279(2) 0.0420(10) Uani 1 1 d . . .
H2 H 0.2640 0.6081 0.3324 0.050 Uiso 1 1 calc R . .
C6 C 0.4669(4) 0.5845(2) 0.3038(2) 0.0407(10) Uani 1 1 d . . .
C7 C 0.5378(4) 0.6532(2) 0.2807(2) 0.0461(10) Uani 1 1 d . . .
C8 C 0.4870(5) 0.7323(2) 0.2762(2) 0.0573(12) Uani 1 1 d . . .
H3 H 0.3927 0.7498 0.2887 0.069 Uiso 1 1 calc R . .
C9 C 0.5789(5) 0.7844(3) 0.2529(3) 0.0673(13) Uani 1 1 d . . .
H4 H 0.5460 0.8385 0.2489 0.081 Uiso 1 1 calc R . .
C10 C 0.7156(5) 0.7602(3) 0.2353(3) 0.0621(12) Uani 1 1 d . . .
H5 H 0.7754 0.7973 0.2201 0.075 Uiso 1 1 calc R . .
C11 C 0.7672(4) 0.6820(2) 0.2396(2) 0.0538(11) Uani 1 1 d . . .
H6 H 0.8617 0.6657 0.2267 0.065 Uiso 1 1 calc R . .
C12 C 0.6791(4) 0.6276(2) 0.2630(2) 0.0452(10) Uani 1 1 d . . .
C13 C 0.7024(4) 0.5420(2) 0.2737(2) 0.0401(9) Uani 1 1 d . . .
C14 C 0.8084(4) 0.4815(2) 0.2680(2) 0.0460(10) Uani 1 1 d . . .
H7 H 0.8979 0.4930 0.2510 0.055 Uiso 1 1 calc R . .
C15 C 0.7863(3) 0.4017(2) 0.2871(2) 0.0436(10) Uani 1 1 d . . .
H8 H 0.8612 0.3605 0.2835 0.052 Uiso 1 1 calc R . .
C16 C 0.6575(3) 0.3842(2) 0.3107(2) 0.0359(9) Uani 1 1 d . . .
C17 C 0.5498(3) 0.4451(2) 0.3174(2) 0.0396(9) Uani 1 1 d . . .
C18 C 0.5727(3) 0.5210(2) 0.2988(2) 0.0391(9) Uani 1 1 d . . .
C19 C 0.3762(4) 0.3361(2) 0.2862(2) 0.0395(9) Uani 1 1 d . . .
C20 C 0.2518(4) 0.3579(2) 0.2621(2) 0.0431(10) Uani 1 1 d . . .
H9 H 0.1747 0.3764 0.2931 0.052 Uiso 1 1 calc R . .
C21 C 0.2360(4) 0.3533(2) 0.1910(2) 0.0464(10) Uani 1 1 d . . .
H10 H 0.1495 0.3697 0.1746 0.056 Uiso 1 1 calc R . .
C22 C 0.3464(4) 0.3249(2) 0.1469(2) 0.0426(10) Uani 1 1 d . . .
C23 C 0.3805(4) 0.3167(2) 0.0684(3) 0.0511(11) Uani 1 1 d . . .
C24 C 0.3026(5) 0.3378(2) 0.0103(3) 0.0600(12) Uani 1 1 d . . .
H11 H 0.2090 0.3597 0.0173 0.072 Uiso 1 1 calc R . .
C25 C 0.3649(6) 0.3262(3) -0.0593(3) 0.0746(14) Uani 1 1 d . . .
H12 H 0.3127 0.3405 -0.1002 0.090 Uiso 1 1 calc R . .
C26 C 0.5017(6) 0.2941(3) -0.0703(3) 0.0772(15) Uani 1 1 d . . .
H13 H 0.5410 0.2858 -0.1178 0.093 Uiso 1 1 calc R . .
C27 C 0.5811(5) 0.2741(3) -0.0127(3) 0.0605(12) Uani 1 1 d . . .
H14 H 0.6749 0.2531 -0.0208 0.073 Uiso 1 1 calc R . .
C28 C 0.5215(4) 0.2853(2) 0.0570(2) 0.0486(11) Uani 1 1 d . . .
C29 C 0.5811(4) 0.2752(2) 0.1246(2) 0.0457(10) Uani 1 1 d . . .
C30 C 0.7068(4) 0.2546(2) 0.1471(2) 0.0466(11) Uani 1 1 d . . .
H15 H 0.7832 0.2358 0.1159 0.056 Uiso 1 1 calc R . .
C31 C 0.7242(4) 0.2608(2) 0.2164(2) 0.0444(10) Uani 1 1 d . . .
H16 H 0.8120 0.2466 0.2306 0.053 Uiso 1 1 calc R . .
C32 C 0.6152(3) 0.2874(2) 0.2629(2) 0.0379(9) Uani 1 1 d . . .
C33 C 0.4870(4) 0.3057(2) 0.2414(2) 0.0387(9) Uani 1 1 d . . .
C34 C 0.4708(4) 0.2998(2) 0.1745(2) 0.0420(10) Uani 1 1 d . . .
C35 C 0.3895(4) 0.2761(2) 0.4398(2) 0.0402(9) Uani 1 1 d . . .
C36 C 0.2671(4) 0.2614(2) 0.4919(2) 0.0480(11) Uani 1 1 d . . .
H17 H 0.1852 0.2960 0.4740 0.058 Uiso 1 1 calc R . .
C37 C 0.2637(4) 0.1952(2) 0.5713(2) 0.0479(11) Uani 1 1 d . . .
H18 H 0.1796 0.1864 0.6062 0.057 Uiso 1 1 calc R . .
C38 C 0.3816(4) 0.1433(2) 0.5983(2) 0.0433(10) Uani 1 1 d . . .
C39 C 0.4233(4) 0.0681(2) 0.6692(2) 0.0495(11) Uani 1 1 d . . .
C40 C 0.3481(5) 0.0199(3) 0.7412(3) 0.0642(13) Uani 1 1 d . . .
H19 H 0.2529 0.0354 0.7520 0.077 Uiso 1 1 calc R . .
C41 C 0.4163(6) -0.0516(3) 0.7971(3) 0.0773(15) Uani 1 1 d . . .
H20 H 0.3659 -0.0857 0.8460 0.093 Uiso 1 1 calc R . .
C42 C 0.5544(6) -0.0742(3) 0.7835(3) 0.0755(15) Uani 1 1 d . . .
H21 H 0.5977 -0.1234 0.8229 0.091 Uiso 1 1 calc R . .
C43 C 0.6317(5) -0.0258(2) 0.7124(3) 0.0600(12) Uani 1 1 d . . .
H22 H 0.7271 -0.0414 0.7033 0.072 Uiso 1 1 calc R . .
C44 C 0.5679(4) 0.0446(2) 0.6558(2) 0.0490(10) Uani 1 1 d . . .
C45 C 0.6192(4) 0.1046(2) 0.5738(2) 0.0438(10) Uani 1 1 d . . .
C46 C 0.7398(4) 0.1189(2) 0.5220(3) 0.0487(10) Uani 1 1 d . . .
H23 H 0.8214 0.0841 0.5404 0.058 Uiso 1 1 calc R . .
C47 C 0.7460(4) 0.1836(2) 0.4425(2) 0.0444(10) Uani 1 1 d . . .
H24 H 0.8307 0.1913 0.4079 0.053 Uiso 1 1 calc R . .
C48 C 0.6284(3) 0.2361(2) 0.4145(2) 0.0399(9) Uani 1 1 d . . .
C49 C 0.5075(3) 0.2231(2) 0.4680(2) 0.0395(9) Uani 1 1 d . . .
C50 C 0.5020(4) 0.1607(2) 0.5446(2) 0.0410(9) Uani 1 1 d . . .
C51 C 0.5679(4) 0.4236(2) 0.5059(2) 0.0475(10) Uani 1 1 d . . .
C52 C 0.4341(4) 0.4355(3) 0.5247(2) 0.0508(11) Uani 1 1 d . . .
C53 C 0.3537(4) 0.5124(2) 0.5203(2) 0.0459(10) Uani 1 1 d . . .
C54 C 0.2164(4) 0.5242(3) 0.5393(3) 0.0618(12) Uani 1 1 d . . .
C55 C 0.1340(5) 0.4634(3) 0.5641(3) 0.0732(15) Uani 1 1 d . . .
N1 N 0.0595(4) 0.4205(3) 0.5831(3) 0.1014(16) Uani 1 1 d . . .
C56 C 0.1351(5) 0.6021(4) 0.5346(3) 0.0775(15) Uani 1 1 d . . .
N2 N 0.0636(4) 0.6606(3) 0.5340(3) 0.1170(19) Uani 1 1 d . . .
F1 F 0.6334(2) 0.35037(14) 0.51212(15) 0.0710(7) Uani 1 1 d . . .
F2 F 0.3686(2) 0.37339(15) 0.54830(14) 0.0673(7) Uani 1 1 d . . .
C57 C 0.5645(4) 0.4887(2) 0.0595(3) 0.0467(10) Uani 1 1 d . . .
C58 C 0.4318(4) 0.5152(2) 0.0652(2) 0.0487(11) Uani 1 1 d . . .
C59 C 0.3544(4) 0.5287(2) 0.0063(2) 0.0444(10) Uani 1 1 d . . .
C60 C 0.2177(4) 0.5549(2) 0.0119(3) 0.0525(11) Uani 1 1 d . . .
C61 C 0.1356(4) 0.5741(3) 0.0772(3) 0.0609(13) Uani 1 1 d . . .
N3 N 0.0634(4) 0.5910(2) 0.1256(3) 0.0849(14) Uani 1 1 d . . .
C62 C 0.1386(5) 0.5661(3) -0.0454(3) 0.0605(13) Uani 1 1 d . . .
N4 N 0.0647(4) 0.5766(3) -0.0870(3) 0.0816(13) Uani 1 1 d . . .
F3 F 0.6277(2) 0.47620(13) 0.11940(15) 0.0629(7) Uani 1 1 d . . .
F4 F 0.3664(2) 0.52935(13) 0.12976(14) 0.0633(7) Uani 1 1 d . . .
C63 C 0.4613(4) 0.0678(2) 0.4314(3) 0.0525(11) Uani 1 1 d . . .
C64 C 0.3576(4) 0.0338(2) 0.4977(3) 0.0487(11) Uani 1 1 d . . .
C65 C 0.2241(4) 0.0641(2) 0.4942(3) 0.0544(11) Uani 1 1 d . . .
C66 C 0.1692(4) 0.1311(3) 0.4252(4) 0.0655(14) Uani 1 1 d . . .
N5 N 0.1128(4) 0.1818(3) 0.3745(3) 0.0868(14) Uani 1 1 d . . .
C67 C 0.4081(4) -0.0359(3) 0.5672(3) 0.0505(11) Uani 1 1 d . . .
C68 C 0.1190(5) 0.0284(3) 0.5598(3) 0.0693(14) Uani 1 1 d . . .
N6 N 0.0284(4) 0.0039(3) 0.6079(3) 0.0968(16) Uani 1 1 d . . .
F5 F 0.4238(2) 0.13336(14) 0.36480(15) 0.0641(7) Uani 1 1 d . . .
F6 F 0.3184(2) -0.06998(13) 0.63291(14) 0.0633(7) Uani 1 1 d . . .
Cl1 Cl 0.11568(13) 0.72637(9) 0.18143(9) 0.0903(5) Uani 1 1 d . . .
C69 C 0.1397(4) 0.7905(3) 0.2185(3) 0.0652(13) Uani 1 1 d . . .
C70 C 0.2058(5) 0.8555(3) 0.1670(3) 0.0806(15) Uani 1 1 d . . .
H25 H 0.2352 0.8670 0.1111 0.097 Uiso 1 1 calc R . .
C71 C 0.2288(5) 0.9038(3) 0.1982(4) 0.0891(18) Uani 1 1 d . . .
H26 H 0.2756 0.9486 0.1639 0.107 Uiso 1 1 calc R . .
C72 C 0.1844(5) 0.8870(3) 0.2780(4) 0.0809(16) Uani 1 1 d . . .
H27 H 0.1995 0.9209 0.2989 0.097 Uiso 1 1 calc R . .
C73 C 0.1168(4) 0.8208(3) 0.3299(3) 0.0749(14) Uani 1 1 d . . .
H28 H 0.0872 0.8093 0.3858 0.090 Uiso 1 1 calc R . .
C74 C 0.0933(4) 0.7721(3) 0.2991(3) 0.0682(14) Uani 1 1 d . . .
H29 H 0.0463 0.7273 0.3329 0.082 Uiso 1 1 calc R . .
Cl2 Cl 0.7607(3) -0.03152(18) 0.0626(2) 0.1066(10) Uani 0.50 1 d P A 3
C75 C 0.6138(6) -0.0148(5) 0.0306(4) 0.101(2) Uani 1 1 d . . 3
C76 C 0.5276(8) 0.0608(4) 0.0130(4) 0.104(2) Uani 1 1 d . B 3
H30 H 0.5488 0.1012 0.0232 0.124 Uiso 1 1 calc R B 3
C77 C 0.4143(8) 0.0772(4) -0.0183(4) 0.110(2) Uani 1 1 d . . 3
H31 H 0.3557 0.1290 -0.0315 0.132 Uiso 1 1 calc R . 3
Cl3 Cl 1.0944(2) 0.19141(17) 0.1971(2) 0.0907(9) Uani 0.50 1 d P C 1
C78 C 1.0529(14) 0.1569(9) 0.1444(13) 0.070(6) Uani 0.50 1 d P C 1
C79 C 1.0853(14) 0.1924(8) 0.1219(8) 0.056(4) Uani 0.50 1 d P C 2
C80 C 1.0351(18) 0.1175(9) 0.1897(15) 0.115(8) Uani 0.50 1 d P C 2
C81 C 0.9898(6) 0.0808(4) 0.1695(5) 0.092(2) Uani 1 1 d . . .
C82 C 0.9719(6) 0.0830(5) 0.1000(8) 0.112(3) Uani 1 1 d . C .
Cl4 Cl 0.9083(3) 0.0345(2) 0.0696(2) 0.1266(13) Uani 0.50 1 d P C 2
C83 C 0.9846(13) 0.1205(8) 0.0220(10) 0.094(4) Uani 0.50 1 d P C 1
C84 C 1.0252(5) 0.1776(5) 0.0111(4) 0.107(2) Uani 1 1 d . C 1
C85 C 1.0710(5) 0.2142(3) 0.0470(4) 0.0793(15) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C48 1.513(5) . ?
C1 C32 1.523(5) . ?
C1 C16 1.532(5) . ?
C1 C2 1.693(4) . ?
C2 C19 1.520(5) . ?
C2 C35 1.529(5) . ?
C2 C3 1.531(4) . ?
C3 C4 1.376(4) . ?
C3 C17 1.399(4) . ?
C4 C5 1.425(5) . ?
C4 H1 0.9500 . ?
C5 C6 1.373(5) . ?
C5 H2 0.9500 . ?
C6 C18 1.406(4) . ?
C6 C7 1.483(5) . ?
C7 C8 1.401(5) . ?
C7 C12 1.420(5) . ?
C8 C9 1.391(5) . ?
C8 H3 0.9500 . ?
C9 C10 1.373(5) . ?
C9 H4 0.9500 . ?
C10 C11 1.387(5) . ?
C10 H5 0.9500 . ?
C11 C12 1.392(5) . ?
C11 H6 0.9500 . ?
C12 C13 1.475(5) . ?
C13 C14 1.374(4) . ?
C13 C18 1.405(4) . ?
C14 C15 1.430(4) . ?
C14 H7 0.9500 . ?
C15 C16 1.374(4) . ?
C15 H8 0.9500 . ?
C16 C17 1.393(4) . ?
C17 C18 1.366(4) . ?
C19 C20 1.374(5) . ?
C19 C33 1.400(4) . ?
C20 C21 1.435(5) . ?
C20 H9 0.9500 . ?
C21 C22 1.373(5) . ?
C21 H10 0.9500 . ?
C22 C34 1.397(5) . ?
C22 C23 1.500(5) . ?
C23 C24 1.374(6) . ?
C23 C28 1.425(5) . ?
C24 C25 1.393(6) . ?
C24 H11 0.9500 . ?
C25 C26 1.389(6) . ?
C25 H12 0.9500 . ?
C26 C27 1.381(6) . ?
C26 H13 0.9500 . ?
C27 C28 1.386(5) . ?
C27 H14 0.9500 . ?
C28 C29 1.470(5) . ?
C29 C30 1.377(5) . ?
C29 C34 1.407(5) . ?
C30 C31 1.425(5) . ?
C30 H15 0.9500 . ?
C31 C32 1.376(4) . ?
C31 H16 0.9500 . ?
C32 C33 1.399(5) . ?
C33 C34 1.373(5) . ?
C35 C36 1.394(4) . ?
C35 C49 1.397(5) . ?
C36 C37 1.420(5) . ?
C36 H17 0.9500 . ?
C37 C38 1.385(5) . ?
C37 H18 0.9500 . ?
C38 C50 1.397(5) . ?
C38 C39 1.464(5) . ?
C39 C40 1.392(5) . ?
C39 C44 1.438(5) . ?
C40 C41 1.394(6) . ?
C40 H19 0.9500 . ?
C41 C42 1.375(6) . ?
C41 H20 0.9500 . ?
C42 C43 1.396(6) . ?
C42 H21 0.9500 . ?
C43 C44 1.369(5) . ?
C43 H22 0.9500 . ?
C44 C45 1.480(5) . ?
C45 C46 1.378(5) . ?
C45 C50 1.413(5) . ?
C46 C47 1.412(5) . ?
C46 H23 0.9500 . ?
C47 C48 1.390(5) . ?
C47 H24 0.9500 . ?
C48 C49 1.390(4) . ?
C49 C50 1.360(5) . ?
C51 F1 1.320(4) . ?
C51 C52 1.327(5) . ?
C51 C53 1.449(5) 2_666 ?
C52 F2 1.339(4) . ?
C52 C53 1.431(5) . ?
C53 C54 1.361(5) . ?
C53 C51 1.449(5) 2_666 ?
C54 C55 1.435(6) . ?
C54 C56 1.449(6) . ?
C55 N1 1.138(5) . ?
C56 N2 1.141(6) . ?
C57 C58 1.329(5) . ?
C57 F3 1.346(4) . ?
C57 C59 1.430(5) 2_665 ?
C58 F4 1.339(4) . ?
C58 C59 1.424(5) . ?
C59 C60 1.366(5) . ?
C59 C57 1.430(5) 2_665 ?
C60 C62 1.427(6) . ?
C60 C61 1.443(6) . ?
C61 N3 1.133(5) . ?
C62 N4 1.152(6) . ?
C63 C67 1.329(5) 2_656 ?
C63 F5 1.330(4) . ?
C63 C64 1.431(5) . ?
C64 C65 1.357(5) . ?
C64 C67 1.436(6) . ?
C65 C66 1.429(6) . ?
C65 C68 1.442(6) . ?
C66 N5 1.135(6) . ?
C67 C63 1.329(5) 2_656 ?
C67 F6 1.336(4) . ?
C68 N6 1.149(5) . ?
Cl1 C69 1.741(4) . ?
C69 C74 1.368(6) . ?
C69 C70 1.372(6) . ?
C70 C71 1.382(7) . ?
C70 H25 0.9500 . ?
C71 C72 1.360(7) . ?
C71 H26 0.9500 . ?
C72 C73 1.397(6) . ?
C72 H27 0.9500 . ?
C73 C74 1.387(6) . ?
C73 H28 0.9500 . ?
C74 H29 0.9500 . ?
Cl2 C75 1.684(6) . ?
C75 C76 1.394(8) . ?
C75 C77 1.405(8) 2_655 ?
C76 C77 1.350(8) . ?
C76 H30 0.9500 . ?
C77 C75 1.405(8) 2_655 ?
C77 H31 0.9500 . ?
Cl3 C78 1.603(17) . ?
C78 C81 1.544(14) . ?
C78 C85 1.62(2) . ?
C79 C85 1.309(13) . ?
C79 C80 1.491(18) . ?
C80 C81 1.16(3) . ?
C81 C82 1.350(10) . ?
C82 C83 1.282(14) . ?
C82 Cl4 1.611(8) . ?
C82 C84 1.868(11) . ?
C83 C84 1.163(12) . ?
C84 C85 1.388(8) . ?

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
C48 C1 C32 116.2(3) . . ?
C48 C1 C16 115.3(3) . . ?
C32 C1 C16 112.7(3) . . ?
C48 C1 C2 103.3(3) . . ?
C32 C1 C2 103.5(3) . . ?
C16 C1 C2 103.8(3) . . ?
C19 C2 C35 116.2(3) . . ?
C19 C2 C3 112.9(3) . . ?
C35 C2 C3 116.0(3) . . ?
C19 C2 C1 103.6(3) . . ?
C35 C2 C1 102.8(3) . . ?
C3 C2 C1 102.8(3) . . ?
C4 C3 C17 117.7(3) . . ?
C4 C3 C2 134.5(3) . . ?
C17 C3 C2 107.7(3) . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 H1 119.7 . . ?
C5 C4 H1 119.7 . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 H2 119.3 . . ?
C4 C5 H2 119.3 . . ?
C5 C6 C18 116.9(3) . . ?
C5 C6 C7 139.7(3) . . ?
C18 C6 C7 103.4(3) . . ?
C8 C7 C12 120.3(4) . . ?
C8 C7 C6 130.5(4) . . ?
C12 C7 C6 109.2(3) . . ?
C9 C8 C7 117.8(4) . . ?
C9 C8 H3 121.1 . . ?
C7 C8 H3 121.1 . . ?
C10 C9 C8 122.2(4) . . ?
C10 C9 H4 118.9 . . ?
C8 C9 H4 118.9 . . ?
C9 C10 C11 120.5(4) . . ?
C9 C10 H5 119.7 . . ?
C11 C10 H5 119.7 . . ?
C10 C11 C12 119.3(4) . . ?
C10 C11 H6 120.3 . . ?
C12 C11 H6 120.3 . . ?
C11 C12 C7 119.8(3) . . ?
C11 C12 C13 132.0(3) . . ?
C7 C12 C13 108.2(3) . . ?
C14 C13 C18 116.4(3) . . ?
C14 C13 C12 139.1(3) . . ?
C18 C13 C12 104.4(3) . . ?
C13 C14 C15 121.2(3) . . ?
C13 C14 H7 119.4 . . ?
C15 C14 H7 119.4 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H8 119.8 . . ?
C14 C15 H8 119.8 . . ?
C15 C16 C17 118.6(3) . . ?
C15 C16 C1 134.2(3) . . ?
C17 C16 C1 107.2(3) . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 C3 121.3(3) . . ?
C16 C17 C3 118.4(3) . . ?
C17 C18 C13 123.2(3) . . ?
C17 C18 C6 122.1(3) . . ?
C13 C18 C6 114.8(3) . . ?
C20 C19 C33 118.1(4) . . ?
C20 C19 C2 134.7(3) . . ?
C33 C19 C2 107.1(3) . . ?
C19 C20 C21 121.3(3) . . ?
C19 C20 H9 119.3 . . ?
C21 C20 H9 119.3 . . ?
C22 C21 C20 119.7(4) . . ?
C22 C21 H10 120.1 . . ?
C20 C21 H10 120.2 . . ?
C21 C22 C34 118.0(4) . . ?
C21 C22 C23 138.3(4) . . ?
C34 C22 C23 103.5(3) . . ?
C24 C23 C28 120.8(4) . . ?
C24 C23 C22 131.1(4) . . ?
C28 C23 C22 108.0(4) . . ?
C23 C24 C25 118.1(5) . . ?
C23 C24 H11 121.0 . . ?
C25 C24 H11 121.0 . . ?
C26 C25 C24 121.5(5) . . ?
C26 C25 H12 119.3 . . ?
C24 C25 H12 119.3 . . ?
C27 C26 C25 120.7(5) . . ?
C27 C26 H13 119.6 . . ?
C25 C26 H13 119.6 . . ?
C26 C27 C28 118.9(5) . . ?
C26 C27 H14 120.6 . . ?
C28 C27 H14 120.6 . . ?
C27 C28 C23 120.0(4) . . ?
C27 C28 C29 130.8(4) . . ?
C23 C28 C29 109.1(4) . . ?
C30 C29 C34 117.2(4) . . ?
C30 C29 C28 138.7(4) . . ?
C34 C29 C28 104.0(4) . . ?
C29 C30 C31 121.1(3) . . ?
C29 C30 H15 119.5 . . ?
C31 C30 H15 119.5 . . ?
C32 C31 C30 120.7(4) . . ?
C32 C31 H16 119.7 . . ?
C30 C31 H16 119.7 . . ?
C31 C32 C33 118.1(3) . . ?
C31 C32 C1 134.6(3) . . ?
C33 C32 C1 107.2(3) . . ?
C34 C33 C32 121.0(3) . . ?
C34 C33 C19 120.3(4) . . ?
C32 C33 C19 118.6(4) . . ?
C33 C34 C22 122.5(4) . . ?
C33 C34 C29 121.9(4) . . ?
C22 C34 C29 115.3(4) . . ?
C36 C35 C49 117.8(3) . . ?
C36 C35 C2 134.3(4) . . ?
C49 C35 C2 107.8(3) . . ?
C35 C36 C37 120.7(4) . . ?
C35 C36 H17 119.7 . . ?
C37 C36 H17 119.7 . . ?
C38 C37 C36 120.8(3) . . ?
C38 C37 H18 119.6 . . ?
C36 C37 H18 119.6 . . ?
C37 C38 C50 116.7(4) . . ?
C37 C38 C39 138.9(4) . . ?
C50 C38 C39 104.3(3) . . ?
C40 C39 C44 119.6(4) . . ?
C40 C39 C38 131.2(4) . . ?
C44 C39 C38 109.2(3) . . ?
C39 C40 C41 118.3(4) . . ?
C39 C40 H19 120.9 . . ?
C41 C40 H19 120.9 . . ?
C42 C41 C40 121.8(4) . . ?
C42 C41 H20 119.1 . . ?
C40 C41 H20 119.1 . . ?
C41 C42 C43 120.7(5) . . ?
C41 C42 H21 119.6 . . ?
C43 C42 H21 119.6 . . ?
C44 C43 C42 119.1(4) . . ?
C44 C43 H22 120.5 . . ?
C42 C43 H22 120.5 . . ?
C43 C44 C39 120.5(4) . . ?
C43 C44 C45 131.8(4) . . ?
C39 C44 C45 107.5(4) . . ?
C46 C45 C50 116.5(4) . . ?
C46 C45 C44 139.3(4) . . ?
C50 C45 C44 104.2(3) . . ?
C45 C46 C47 121.9(4) . . ?
C45 C46 H23 119.0 . . ?
C47 C46 H23 119.0 . . ?
C48 C47 C46 120.1(3) . . ?
C48 C47 H24 119.9 . . ?
C46 C47 H24 119.9 . . ?
C49 C48 C47 117.6(4) . . ?
C49 C48 C1 108.4(3) . . ?
C47 C48 C1 133.9(3) . . ?
C50 C49 C48 122.0(3) . . ?
C50 C49 C35 120.5(3) . . ?
C48 C49 C35 117.5(4) . . ?
C49 C50 C38 123.5(4) . . ?
C49 C50 C45 121.7(3) . . ?
C38 C50 C45 114.7(4) . . ?
F1 C51 C52 119.1(4) . . ?
F1 C51 C53 118.1(3) . 2_666 ?
C52 C51 C53 122.8(3) . 2_666 ?
C51 C52 F2 119.3(4) . . ?
C51 C52 C53 123.5(4) . . ?
F2 C52 C53 117.2(4) . . ?
C54 C53 C52 123.2(4) . . ?
C54 C53 C51 123.1(4) . 2_666 ?
C52 C53 C51 113.7(3) . 2_666 ?
C53 C54 C55 125.3(4) . . ?
C53 C54 C56 123.1(4) . . ?
C55 C54 C56 111.6(4) . . ?
N1 C55 C54 174.2(5) . . ?
N2 C56 C54 175.2(6) . . ?
C58 C57 F3 118.6(4) . . ?
C58 C57 C59 124.1(4) . 2_665 ?
F3 C57 C59 117.3(4) . 2_665 ?
C57 C58 F4 118.8(4) . . ?
C57 C58 C59 123.3(4) . . ?
F4 C58 C59 117.9(4) . . ?
C60 C59 C58 124.0(4) . . ?
C60 C59 C57 123.4(4) . 2_665 ?
C58 C59 C57 112.6(3) . 2_665 ?
C59 C60 C62 124.4(4) . . ?
C59 C60 C61 123.8(4) . . ?
C62 C60 C61 111.8(4) . . ?
N3 C61 C60 175.0(5) . . ?
N4 C62 C60 173.8(5) . . ?
C67 C63 F5 119.0(4) 2_656 . ?
C67 C63 C64 123.1(4) 2_656 . ?
F5 C63 C64 117.9(4) . . ?
C65 C64 C63 122.8(4) . . ?
C65 C64 C67 123.4(4) . . ?
C63 C64 C67 113.8(4) . . ?
C64 C65 C66 125.3(4) . . ?
C64 C65 C68 123.0(4) . . ?
C66 C65 C68 111.6(4) . . ?
N5 C66 C65 172.8(5) . . ?
C63 C67 F6 119.2(4) 2_656 . ?
C63 C67 C64 123.0(4) 2_656 . ?
F6 C67 C64 117.8(4) . . ?
N6 C68 C65 174.8(5) . . ?
C74 C69 C70 123.0(5) . . ?
C74 C69 Cl1 117.7(4) . . ?
C70 C69 Cl1 119.2(4) . . ?
C69 C70 C71 118.5(5) . . ?
C69 C70 H25 120.7 . . ?
C71 C70 H25 120.7 . . ?
C72 C71 C70 119.9(5) . . ?
C72 C71 H26 120.0 . . ?
C70 C71 H26 120.0 . . ?
C71 C72 C73 121.1(5) . . ?
C71 C72 H27 119.5 . . ?
C73 C72 H27 119.5 . . ?
C74 C73 C72 119.3(5) . . ?
C74 C73 H28 120.3 . . ?
C72 C73 H28 120.3 . . ?
C69 C74 C73 118.1(5) . . ?
C69 C74 H29 120.9 . . ?
C73 C74 H29 120.9 . . ?
C76 C75 C77 122.0(6) . 2_655 ?
C76 C75 Cl2 119.9(7) . . ?
C77 C75 Cl2 118.0(8) 2_655 . ?
C77 C76 C75 120.5(6) . . ?
C77 C76 H30 119.7 . . ?
C75 C76 H30 119.7 . . ?
C76 C77 C75 117.5(7) . 2_655 ?
C76 C77 H31 121.3 . . ?
C75 C77 H31 121.3 2_655 . ?
C81 C78 Cl3 131.9(15) . . ?
C81 C78 C85 112.8(11) . . ?
Cl3 C78 C85 115.2(10) . . ?
C85 C79 C80 119.9(15) . . ?
C81 C80 C79 115(2) . . ?
C80 C81 C82 138.9(14) . . ?
C80 C81 C78 32.3(14) . . ?
C82 C81 C78 106.7(9) . . ?
C83 C82 C81 147.3(10) . . ?
C83 C82 Cl4 72.2(9) . . ?
C81 C82 Cl4 140.4(9) . . ?
C83 C82 C84 37.9(7) . . ?
C81 C82 C84 109.5(5) . . ?
Cl4 C82 C84 109.8(8) . . ?
C84 C83 C82 99.5(13) . . ?
C83 C84 C85 145.5(11) . . ?
C83 C84 C82 42.6(8) . . ?
C85 C84 C82 103.1(6) . . ?
C79 C85 C84 133.3(8) . . ?
C79 C85 C78 25.7(6) . . ?
C84 C85 C78 107.9(7) . . ?

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
C48 C1 C2 C19 -124.5(3) . . . . ?
C32 C1 C2 C19 -3.0(3) . . . . ?
C16 C1 C2 C19 114.8(3) . . . . ?
C48 C1 C2 C35 -3.1(3) . . . . ?
C32 C1 C2 C35 118.4(3) . . . . ?
C16 C1 C2 C35 -123.7(3) . . . . ?
C48 C1 C2 C3 117.8(3) . . . . ?
C32 C1 C2 C3 -120.7(3) . . . . ?
C16 C1 C2 C3 -2.9(4) . . . . ?
C19 C2 C3 C4 69.3(5) . . . . ?
C35 C2 C3 C4 -68.4(6) . . . . ?
C1 C2 C3 C4 -179.8(4) . . . . ?
C19 C2 C3 C17 -108.6(3) . . . . ?
C35 C2 C3 C17 113.8(4) . . . . ?
C1 C2 C3 C17 2.4(4) . . . . ?
C17 C3 C4 C5 0.5(6) . . . . ?
C2 C3 C4 C5 -177.2(4) . . . . ?
C3 C4 C5 C6 0.3(6) . . . . ?
C4 C5 C6 C18 -0.4(6) . . . . ?
C4 C5 C6 C7 -178.8(4) . . . . ?
C5 C6 C7 C8 0.2(8) . . . . ?
C18 C6 C7 C8 -178.4(4) . . . . ?
C5 C6 C7 C12 179.0(5) . . . . ?
C18 C6 C7 C12 0.5(4) . . . . ?
C12 C7 C8 C9 0.9(6) . . . . ?
C6 C7 C8 C9 179.6(4) . . . . ?
C7 C8 C9 C10 -0.7(7) . . . . ?
C8 C9 C10 C11 0.7(7) . . . . ?
C9 C10 C11 C12 -0.8(7) . . . . ?
C10 C11 C12 C7 1.1(6) . . . . ?
C10 C11 C12 C13 -179.4(4) . . . . ?
C8 C7 C12 C11 -1.1(6) . . . . ?
C6 C7 C12 C11 179.9(4) . . . . ?
C8 C7 C12 C13 179.3(4) . . . . ?
C6 C7 C12 C13 0.3(4) . . . . ?
C11 C12 C13 C14 1.2(8) . . . . ?
C7 C12 C13 C14 -179.3(5) . . . . ?
C11 C12 C13 C18 179.5(4) . . . . ?
C7 C12 C13 C18 -0.9(4) . . . . ?
C18 C13 C14 C15 -0.3(5) . . . . ?
C12 C13 C14 C15 177.9(4) . . . . ?
C13 C14 C15 C16 0.9(6) . . . . ?
C14 C15 C16 C17 -1.5(5) . . . . ?
C14 C15 C16 C1 179.4(4) . . . . ?
C48 C1 C16 C15 69.4(5) . . . . ?
C32 C1 C16 C15 -67.2(5) . . . . ?
C2 C1 C16 C15 -178.5(4) . . . . ?
C48 C1 C16 C17 -109.8(3) . . . . ?
C32 C1 C16 C17 113.6(3) . . . . ?
C2 C1 C16 C17 2.3(4) . . . . ?
C15 C16 C17 C18 1.6(6) . . . . ?
C1 C16 C17 C18 -179.1(3) . . . . ?
C15 C16 C17 C3 179.7(4) . . . . ?
C1 C16 C17 C3 -1.0(5) . . . . ?
C4 C3 C17 C18 -1.3(6) . . . . ?
C2 C3 C17 C18 177.0(3) . . . . ?
C4 C3 C17 C16 -179.3(3) . . . . ?
C2 C3 C17 C16 -1.1(5) . . . . ?
C16 C17 C18 C13 -1.1(6) . . . . ?
C3 C17 C18 C13 -179.1(4) . . . . ?
C16 C17 C18 C6 179.3(4) . . . . ?
C3 C17 C18 C6 1.3(6) . . . . ?
C14 C13 C18 C17 0.4(6) . . . . ?
C12 C13 C18 C17 -178.4(4) . . . . ?
C14 C13 C18 C6 -179.9(3) . . . . ?
C12 C13 C18 C6 1.3(4) . . . . ?
C5 C6 C18 C17 -0.4(6) . . . . ?
C7 C6 C18 C17 178.5(3) . . . . ?
C5 C6 C18 C13 179.9(3) . . . . ?
C7 C6 C18 C13 -1.1(4) . . . . ?
C35 C2 C19 C20 72.9(5) . . . . ?
C3 C2 C19 C20 -64.7(5) . . . . ?
C1 C2 C19 C20 -175.2(4) . . . . ?
C35 C2 C19 C33 -109.3(3) . . . . ?
C3 C2 C19 C33 113.1(3) . . . . ?
C1 C2 C19 C33 2.7(4) . . . . ?
C33 C19 C20 C21 -2.7(5) . . . . ?
C2 C19 C20 C21 174.9(4) . . . . ?
C19 C20 C21 C22 1.4(5) . . . . ?
C20 C21 C22 C34 1.4(5) . . . . ?
C20 C21 C22 C23 -173.1(4) . . . . ?
C21 C22 C23 C24 0.4(7) . . . . ?
C34 C22 C23 C24 -174.6(4) . . . . ?
C21 C22 C23 C28 176.5(4) . . . . ?
C34 C22 C23 C28 1.5(4) . . . . ?
C28 C23 C24 C25 1.2(6) . . . . ?
C22 C23 C24 C25 176.9(3) . . . . ?
C23 C24 C25 C26 0.1(6) . . . . ?
C24 C25 C26 C27 -1.2(7) . . . . ?
C25 C26 C27 C28 1.1(6) . . . . ?
C26 C27 C28 C23 0.2(6) . . . . ?
C26 C27 C28 C29 -175.2(4) . . . . ?
C24 C23 C28 C27 -1.4(6) . . . . ?
C22 C23 C28 C27 -178.0(3) . . . . ?
C24 C23 C28 C29 174.9(3) . . . . ?
C22 C23 C28 C29 -1.6(4) . . . . ?
C27 C28 C29 C30 1.8(8) . . . . ?
C23 C28 C29 C30 -174.0(4) . . . . ?
C27 C28 C29 C34 176.9(4) . . . . ?
C23 C28 C29 C34 1.1(4) . . . . ?
C34 C29 C30 C31 -2.1(5) . . . . ?
C28 C29 C30 C31 172.6(4) . . . . ?
C29 C30 C31 C32 0.3(5) . . . . ?
C30 C31 C32 C33 1.7(5) . . . . ?
C30 C31 C32 C1 -173.8(4) . . . . ?
C48 C1 C32 C31 -69.5(5) . . . . ?
C16 C1 C32 C31 66.6(5) . . . . ?
C2 C1 C32 C31 178.1(4) . . . . ?
C48 C1 C32 C33 114.7(3) . . . . ?
C16 C1 C32 C33 -109.2(3) . . . . ?
C2 C1 C32 C33 2.2(4) . . . . ?
C31 C32 C33 C34 -1.9(5) . . . . ?
C1 C32 C33 C34 174.8(3) . . . . ?
C31 C32 C33 C19 -177.3(3) . . . . ?
C1 C32 C33 C19 -0.7(4) . . . . ?
C20 C19 C33 C34 1.3(5) . . . . ?
C2 C19 C33 C34 -176.9(3) . . . . ?
C20 C19 C33 C32 176.8(3) . . . . ?
C2 C19 C33 C32 -1.5(4) . . . . ?
C32 C33 C34 C22 -173.9(3) . . . . ?
C19 C33 C34 C22 1.5(5) . . . . ?
C32 C33 C34 C29 0.0(5) . . . . ?
C19 C33 C34 C29 175.4(3) . . . . ?
C21 C22 C34 C33 -2.8(5) . . . . ?
C23 C22 C34 C33 173.4(3) . . . . ?
C21 C22 C34 C29 -177.1(3) . . . . ?
C23 C22 C34 C29 -0.8(4) . . . . ?
C30 C29 C34 C33 2.0(5) . . . . ?
C28 C29 C34 C33 -174.4(3) . . . . ?
C30 C29 C34 C22 176.3(3) . . . . ?
C28 C29 C34 C22 -0.1(4) . . . . ?
C19 C2 C35 C36 -63.3(5) . . . . ?
C3 C2 C35 C36 72.9(5) . . . . ?
C1 C2 C35 C36 -175.7(4) . . . . ?
C19 C2 C35 C49 115.0(3) . . . . ?
C3 C2 C35 C49 -108.8(3) . . . . ?
C1 C2 C35 C49 2.6(4) . . . . ?
C49 C35 C36 C37 0.9(5) . . . . ?
C2 C35 C36 C37 179.0(4) . . . . ?
C35 C36 C37 C38 -0.8(6) . . . . ?
C36 C37 C38 C50 1.4(5) . . . . ?
C36 C37 C38 C39 -174.8(4) . . . . ?
C37 C38 C39 C40 -1.3(8) . . . . ?
C50 C38 C39 C40 -177.8(4) . . . . ?
C37 C38 C39 C44 177.9(5) . . . . ?
C50 C38 C39 C44 1.3(4) . . . . ?
C44 C39 C40 C41 -2.1(6) . . . . ?
C38 C39 C40 C41 177.0(4) . . . . ?
C39 C40 C41 C42 1.4(7) . . . . ?
C40 C41 C42 C43 -0.1(8) . . . . ?
C41 C42 C43 C44 -0.4(7) . . . . ?
C42 C43 C44 C39 -0.3(6) . . . . ?
C42 C43 C44 C45 -175.3(4) . . . . ?
C40 C39 C44 C43 1.6(6) . . . . ?
C38 C39 C44 C43 -177.7(4) . . . . ?
C40 C39 C44 C45 177.7(3) . . . . ?
C38 C39 C44 C45 -1.6(4) . . . . ?
C43 C44 C45 C46 -2.3(8) . . . . ?
C39 C44 C45 C46 -177.8(4) . . . . ?
C43 C44 C45 C50 176.7(4) . . . . ?
C39 C44 C45 C50 1.2(4) . . . . ?
C50 C45 C46 C47 -3.0(5) . . . . ?
C44 C45 C46 C47 175.9(4) . . . . ?
C45 C46 C47 C48 1.0(6) . . . . ?
C46 C47 C48 C49 1.1(5) . . . . ?
C46 C47 C48 C1 -177.7(4) . . . . ?
C32 C1 C48 C49 -110.0(3) . . . . ?
C16 C1 C48 C49 115.0(3) . . . . ?
C2 C1 C48 C49 2.6(4) . . . . ?
C32 C1 C48 C47 68.9(5) . . . . ?
C16 C1 C48 C47 -66.1(5) . . . . ?
C2 C1 C48 C47 -178.6(4) . . . . ?
C47 C48 C49 C50 -1.0(5) . . . . ?
C1 C48 C49 C50 178.1(3) . . . . ?
C47 C48 C49 C35 179.9(3) . . . . ?
C1 C48 C49 C35 -1.1(5) . . . . ?
C36 C35 C49 C50 -1.7(5) . . . . ?
C2 C35 C49 C50 179.7(3) . . . . ?
C36 C35 C49 C48 177.4(3) . . . . ?
C2 C35 C49 C48 -1.2(4) . . . . ?
C48 C49 C50 C38 -176.6(4) . . . . ?
C35 C49 C50 C38 2.5(6) . . . . ?
C48 C49 C50 C45 -1.1(6) . . . . ?
C35 C49 C50 C45 178.0(3) . . . . ?
C37 C38 C50 C49 -2.3(6) . . . . ?
C39 C38 C50 C49 175.1(4) . . . . ?
C37 C38 C50 C45 -178.0(3) . . . . ?
C39 C38 C50 C45 -0.6(4) . . . . ?
C46 C45 C50 C49 3.1(5) . . . . ?
C44 C45 C50 C49 -176.1(3) . . . . ?
C46 C45 C50 C38 178.9(3) . . . . ?
C44 C45 C50 C38 -0.3(4) . . . . ?
F1 C51 C52 F2 -1.0(6) . . . . ?
C53 C51 C52 F2 179.9(3) 2_666 . . . ?
F1 C51 C52 C53 179.8(3) . . . . ?
C53 C51 C52 C53 0.7(7) 2_666 . . . ?
C51 C52 C53 C54 179.7(4) . . . . ?
F2 C52 C53 C54 0.5(6) . . . . ?
C51 C52 C53 C51 -0.7(6) . . . 2_666 ?
F2 C52 C53 C51 -179.9(3) . . . 2_666 ?
C52 C53 C54 C55 -1.5(7) . . . . ?
C51 C53 C54 C55 178.9(4) 2_666 . . . ?
C52 C53 C54 C56 -179.9(4) . . . . ?
C51 C53 C54 C56 0.5(7) 2_666 . . . ?
C53 C54 C55 N1 -170(5) . . . . ?
C56 C54 C55 N1 8(5) . . . . ?
C53 C54 C56 N2 -166(6) . . . . ?
C55 C54 C56 N2 15(7) . . . . ?
F3 C57 C58 F4 0.8(5) . . . . ?
C59 C57 C58 F4 179.9(3) 2_665 . . . ?
F3 C57 C58 C59 -178.6(3) . . . . ?
C59 C57 C58 C59 0.4(7) 2_665 . . . ?
C57 C58 C59 C60 179.2(4) . . . . ?
F4 C58 C59 C60 -0.3(6) . . . . ?
C57 C58 C59 C57 -0.4(6) . . . 2_665 ?
F4 C58 C59 C57 -179.9(3) . . . 2_665 ?
C58 C59 C60 C62 -177.8(4) . . . . ?
C57 C59 C60 C62 1.7(6) 2_665 . . . ?
C58 C59 C60 C61 1.7(6) . . . . ?
C57 C59 C60 C61 -178.8(3) 2_665 . . . ?
C59 C60 C61 N3 175(5) . . . . ?
C62 C60 C61 N3 -5(5) . . . . ?
C59 C60 C62 N4 175(5) . . . . ?
C61 C60 C62 N4 -5(5) . . . . ?
C67 C63 C64 C65 -176.5(4) 2_656 . . . ?
F5 C63 C64 C65 2.0(6) . . . . ?
C67 C63 C64 C67 2.5(7) 2_656 . . . ?
F5 C63 C64 C67 -178.9(3) . . . . ?
C63 C64 C65 C66 1.5(7) . . . . ?
C67 C64 C65 C66 -177.4(4) . . . . ?
C63 C64 C65 C68 177.9(4) . . . . ?
C67 C64 C65 C68 -1.0(7) . . . . ?
C64 C65 C66 N5 167(4) . . . . ?
C68 C65 C66 N5 -10(5) . . . . ?
C65 C64 C67 C63 176.5(4) . . . 2_656 ?
C63 C64 C67 C63 -2.5(7) . . . 2_656 ?
C65 C64 C67 F6 -2.9(6) . . . . ?
C63 C64 C67 F6 178.0(3) . . . . ?
C64 C65 C68 N6 -169(6) . . . . ?
C66 C65 C68 N6 8(6) . . . . ?
C74 C69 C70 C71 1.2(7) . . . . ?
Cl1 C69 C70 C71 -177.5(4) . . . . ?
C69 C70 C71 C72 -0.9(8) . . . . ?
C70 C71 C72 C73 0.8(8) . . . . ?
C71 C72 C73 C74 -0.8(7) . . . . ?
C70 C69 C74 C73 -1.2(7) . . . . ?
Cl1 C69 C74 C73 177.5(3) . . . . ?
C72 C73 C74 C69 1.0(7) . . . . ?
C77 C75 C76 C77 -1.3(11) 2_655 . . . ?
Cl2 C75 C76 C77 175.2(5) . . . . ?
C75 C76 C77 C75 1.3(10) . . . 2_655 ?
C85 C79 C80 C81 3(2) . . . . ?
C79 C80 C81 C82 4(2) . . . . ?
C79 C80 C81 C78 -2.6(12) . . . . ?
Cl3 C78 C81 C80 -6.4(15) . . . . ?
C85 C78 C81 C80 178(2) . . . . ?
Cl3 C78 C81 C82 177.9(10) . . . . ?
C85 C78 C81 C82 2.2(10) . . . . ?
C80 C81 C82 C83 -3(2) . . . . ?
C78 C81 C82 C83 0.1(18) . . . . ?
C80 C81 C82 Cl4 -178.9(13) . . . . ?
C78 C81 C82 Cl4 -175.4(8) . . . . ?
C80 C81 C82 C84 -5.7(16) . . . . ?
C78 C81 C82 C84 -2.3(8) . . . . ?
C81 C82 C83 C84 -4(2) . . . . ?
Cl4 C82 C83 C84 173.3(10) . . . . ?
C82 C83 C84 C85 7(2) . . . . ?
C81 C82 C84 C83 177.8(12) . . . . ?
Cl4 C82 C84 C83 -6.8(10) . . . . ?
C83 C82 C84 C85 -176.0(12) . . . . ?
C81 C82 C84 C85 1.9(6) . . . . ?
Cl4 C82 C84 C85 177.2(4) . . . . ?
C80 C79 C85 C84 -6(2) . . . . ?
C80 C79 C85 C78 2.2(14) . . . . ?
C83 C84 C85 C79 -1.4(19) . . . . ?
C82 C84 C85 C79 3.4(11) . . . . ?
C83 C84 C85 C78 -5.3(17) . . . . ?
C82 C84 C85 C78 -0.4(7) . . . . ?
C81 C78 C85 C79 -174(2) . . . . ?
Cl3 C78 C85 C79 9.2(15) . . . . ?
C81 C78 C85 C84 -0.9(10) . . . . ?
Cl3 C78 C85 C84 -177.3(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.068
_chemical_absolute_configuration ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chlorobenzene'
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xsm2z26
_database_code_depnum_ccdc_archive 'CCDC 1037526'
_audit_update_record             
;
2014-12-04 deposited with the CCDC.
2015-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        MeOFAP-F4TCNQ
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H36 Cl12 F6 N6 O6'
_chemical_formula_weight         1788.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

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                   37.189(2)
_cell_length_b                   25.4108(15)
_cell_length_c                   19.2600(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.5521(14)
_cell_angle_gamma                90.00
_cell_volume                     17353.3(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    220
_cell_measurement_reflns_used    27171
_cell_measurement_theta_min      5.96
_cell_measurement_theta_max      55.05

_exptl_crystal_description       platelet
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7200
_exptl_absorpt_coefficient_mu    0.450
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.9153
_exptl_absorpt_correction_T_max  0.9563
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      220(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            70997
_diffrn_reflns_av_R_equivalents  0.1717
_diffrn_reflns_av_sigmaI/netI    0.2063
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         27.49
_reflns_number_total             19555
_reflns_number_gt                5776
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_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)+(0.1576P)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    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19555
_refine_ls_number_parameters     1114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2495
_refine_ls_R_factor_gt           0.1030
_refine_ls_wR_factor_ref         0.3224
_refine_ls_wR_factor_gt          0.2674
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_restrained_S_all      0.854
_refine_ls_shift/su_max          0.395
_refine_ls_shift/su_mean         0.015

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 0.34728(6) 0.50389(10) 0.14315(12) 0.0489(7) Uani 1 1 d . . .
C2 C 0.31831(6) 0.50109(10) 0.19657(12) 0.0506(7) Uani 1 1 d . . .
C3 C 0.31199(6) 0.44263(10) 0.20339(11) 0.0486(7) Uani 1 1 d . . .
C4 C 0.29225(6) 0.41219(10) 0.23939(12) 0.0554(8) Uani 1 1 d . . .
H1 H 0.2793 0.4290 0.2682 0.067 Uiso 1 1 calc R . .
C5 C 0.29098(7) 0.35706(10) 0.23408(12) 0.0575(8) Uani 1 1 d . . .
H2 H 0.2771 0.3376 0.2587 0.069 Uiso 1 1 calc R . .
C6 C 0.31034(7) 0.33099(10) 0.19228(12) 0.0556(8) Uani 1 1 d . . .
C7 C 0.31611(7) 0.27680(10) 0.16960(12) 0.0564(8) Uani 1 1 d . . .
C8 C 0.30240(7) 0.22814(11) 0.18468(14) 0.0649(9) Uani 1 1 d . . .
H3 H 0.2870 0.2259 0.2154 0.078 Uiso 1 1 calc R . .
C9 C 0.31194(7) 0.18346(10) 0.15335(14) 0.0634(9) Uani 1 1 d . . .
C10 C 0.33529(7) 0.18587(10) 0.10864(14) 0.0642(9) Uani 1 1 d . . .
C11 C 0.34972(7) 0.23308(11) 0.09499(13) 0.0644(9) Uani 1 1 d . . .
H4 H 0.3662 0.2343 0.0663 0.077 Uiso 1 1 calc R . .
C12 C 0.33987(7) 0.27893(10) 0.12378(13) 0.0563(8) Uani 1 1 d . . .
C13 C 0.34944(6) 0.33501(10) 0.11537(12) 0.0516(7) Uani 1 1 d . . .
C14 C 0.36974(6) 0.36371(10) 0.08042(12) 0.0552(8) Uani 1 1 d . . .
H5 H 0.3825 0.3465 0.0517 0.066 Uiso 1 1 calc R . .
C15 C 0.37171(6) 0.41935(10) 0.08711(12) 0.0526(7) Uani 1 1 d . . .
H6 H 0.3864 0.4384 0.0637 0.063 Uiso 1 1 calc R . .
C16 C 0.35251(6) 0.44608(10) 0.12728(11) 0.0483(7) Uani 1 1 d . . .
C17 C 0.33167(6) 0.41658(10) 0.16271(11) 0.0495(7) Uani 1 1 d . . .
C18 C 0.33061(6) 0.36278(10) 0.15693(12) 0.0539(8) Uani 1 1 d . . .
C19 C 0.34181(6) 0.52814(10) 0.26641(12) 0.0492(7) Uani 1 1 d . . .
C20 C 0.33596(6) 0.54009(10) 0.33248(11) 0.0510(7) Uani 1 1 d . . .
H7 H 0.3127 0.5320 0.3398 0.061 Uiso 1 1 calc R . .
C21 C 0.36469(6) 0.56433(10) 0.38909(12) 0.0522(7) Uani 1 1 d . . .
H8 H 0.3601 0.5720 0.4334 0.063 Uiso 1 1 calc R . .
C22 C 0.39930(6) 0.57700(9) 0.38068(11) 0.0475(7) Uani 1 1 d . . .
C23 C 0.43591(6) 0.60017(9) 0.42198(11) 0.0478(7) Uani 1 1 d . . .
C24 C 0.44888(7) 0.61877(9) 0.49319(12) 0.0507(7) Uani 1 1 d . . .
H9 H 0.4330 0.6188 0.5229 0.061 Uiso 1 1 calc R . .
C25 C 0.48544(7) 0.63716(9) 0.51958(12) 0.0490(7) Uani 1 1 d . . .
C26 C 0.50863(6) 0.63976(10) 0.47331(12) 0.0516(8) Uani 1 1 d . . .
C27 C 0.49585(6) 0.62275(10) 0.40278(12) 0.0507(7) Uani 1 1 d . . .
H10 H 0.5113 0.6248 0.3722 0.061 Uiso 1 1 calc R . .
C28 C 0.45979(6) 0.60240(9) 0.37734(12) 0.0485(7) Uani 1 1 d . . .
C29 C 0.43910(6) 0.57926(9) 0.30561(11) 0.0457(7) Uani 1 1 d . . .
C30 C 0.44490(6) 0.56941(10) 0.23874(12) 0.0519(7) Uani 1 1 d . . .
H11 H 0.4678 0.5793 0.2313 0.062 Uiso 1 1 calc R . .
C31 C 0.41674(6) 0.54472(10) 0.18196(12) 0.0538(8) Uani 1 1 d . . .
H12 H 0.4214 0.5377 0.1375 0.065 Uiso 1 1 calc R . .
C32 C 0.38238(6) 0.53067(9) 0.19079(11) 0.0429(7) Uani 1 1 d . . .
C33 C 0.37632(6) 0.54184(9) 0.25730(11) 0.0460(7) Uani 1 1 d . . .
C34 C 0.40452(6) 0.56491(10) 0.31276(11) 0.0480(7) Uani 1 1 d . . .
C35 C 0.28405(6) 0.53200(10) 0.15247(12) 0.0493(7) Uani 1 1 d . . .
C36 C 0.24962(6) 0.54420(10) 0.16238(12) 0.0527(7) Uani 1 1 d . . .
H13 H 0.2441 0.5321 0.2041 0.063 Uiso 1 1 calc R . .
C37 C 0.22244(7) 0.57504(11) 0.10987(12) 0.0587(8) Uani 1 1 d . . .
H14 H 0.1995 0.5837 0.1180 0.070 Uiso 1 1 calc R . .
C38 C 0.22952(6) 0.59224(10) 0.04749(12) 0.0545(8) Uani 1 1 d . . .
C39 C 0.21086(7) 0.62261(11) -0.01857(13) 0.0593(8) Uani 1 1 d . . .
C40 C 0.17544(7) 0.64697(10) -0.04118(13) 0.0599(8) Uani 1 1 d . . .
H15 H 0.1596 0.6462 -0.0114 0.072 Uiso 1 1 calc R . .
C41 C 0.16419(7) 0.67203(11) -0.10739(14) 0.0642(9) Uani 1 1 d . . .
C42 C 0.18773(7) 0.67283(11) -0.15230(14) 0.0650(9) Uani 1 1 d . . .
C43 C 0.22225(7) 0.64880(10) -0.13137(13) 0.0584(8) Uani 1 1 d . . .
H16 H 0.2376 0.6492 -0.1622 0.070 Uiso 1 1 calc R . .
C44 C 0.23435(7) 0.62393(10) -0.06467(13) 0.0568(8) Uani 1 1 d . . .
C45 C 0.26952(6) 0.59500(10) -0.02733(12) 0.0520(7) Uani 1 1 d . . .
C46 C 0.30375(6) 0.58157(10) -0.03918(13) 0.0551(8) Uani 1 1 d . . .
H17 H 0.3087 0.5926 -0.0820 0.066 Uiso 1 1 calc R . .
C47 C 0.33058(6) 0.55173(10) 0.01262(11) 0.0509(7) Uani 1 1 d . . .
H18 H 0.3532 0.5425 0.0033 0.061 Uiso 1 1 calc R . .
C48 C 0.32490(6) 0.53525(10) 0.07746(12) 0.0501(7) Uani 1 1 d . . .
C49 C 0.29096(6) 0.54938(10) 0.08879(12) 0.0517(7) Uani 1 1 d . . .
C50 C 0.26410(6) 0.57873(11) 0.03844(12) 0.0547(8) Uani 1 1 d . . .
O1 O 0.29880(5) 0.13468(7) 0.16148(10) 0.0813(6) Uani 1 1 d . . .
C51 C 0.27566(9) 0.13050(13) 0.20823(17) 0.1050(12) Uani 1 1 d . . .
H19 H 0.2537 0.1528 0.1901 0.158 Uiso 1 1 calc R . .
H20 H 0.2899 0.1416 0.2570 0.158 Uiso 1 1 calc R . .
H21 H 0.2677 0.0943 0.2095 0.158 Uiso 1 1 calc R . .
O2 O 0.34172(5) 0.13937(8) 0.08013(10) 0.0823(7) Uani 1 1 d . . .
C52 C 0.36704(9) 0.13878(13) 0.03676(18) 0.1079(12) Uani 1 1 d . . .
H22 H 0.3913 0.1528 0.0649 0.162 Uiso 1 1 calc R . .
H23 H 0.3567 0.1602 -0.0064 0.162 Uiso 1 1 calc R . .
H24 H 0.3702 0.1029 0.0224 0.162 Uiso 1 1 calc R . .
O3 O 0.50181(4) 0.65510(7) 0.58901(8) 0.0616(5) Uani 1 1 d . . .
C53 C 0.47879(8) 0.65683(14) 0.63614(13) 0.0882(11) Uani 1 1 d . . .
H25 H 0.4701 0.6216 0.6421 0.132 Uiso 1 1 calc R . .
H26 H 0.4572 0.6795 0.6152 0.132 Uiso 1 1 calc R . .
H27 H 0.4934 0.6706 0.6832 0.132 Uiso 1 1 calc R . .
O4 O 0.54433(4) 0.65871(7) 0.50633(8) 0.0645(6) Uani 1 1 d . . .
C54 C 0.56906(7) 0.66282(12) 0.46350(14) 0.0752(10) Uani 1 1 d . . .
H28 H 0.5585 0.6870 0.4235 0.113 Uiso 1 1 calc R . .
H29 H 0.5723 0.6284 0.4443 0.113 Uiso 1 1 calc R . .
H30 H 0.5933 0.6759 0.4933 0.113 Uiso 1 1 calc R . .
O5 O 0.13099(5) 0.69864(8) -0.13398(10) 0.0843(7) Uani 1 1 d . . .
C55 C 0.10583(7) 0.69938(14) -0.09185(16) 0.0955(12) Uani 1 1 d . . .
H31 H 0.1172 0.7183 -0.0469 0.143 Uiso 1 1 calc R . .
H32 H 0.1004 0.6636 -0.0808 0.143 Uiso 1 1 calc R . .
H33 H 0.0826 0.7167 -0.1190 0.143 Uiso 1 1 calc R . .
O6 O 0.17334(5) 0.69904(8) -0.21706(10) 0.0879(7) Uani 1 1 d . . .
C56 C 0.19402(8) 0.69588(15) -0.26941(14) 0.1123(13) Uani 1 1 d . . .
H34 H 0.1981 0.6592 -0.2790 0.168 Uiso 1 1 calc R . .
H35 H 0.2182 0.7134 -0.2501 0.168 Uiso 1 1 calc R . .
H36 H 0.1797 0.7129 -0.3143 0.168 Uiso 1 1 calc R . .
F1 F 0.21053(5) 0.29305(7) 0.08235(8) 0.0920(6) Uani 1 1 d . . .
C57 C 0.22975(8) 0.27213(12) 0.04105(14) 0.0710(9) Uani 1 1 d . . .
C58 C 0.25031(7) 0.30723(11) 0.00971(13) 0.0654(9) Uani 1 1 d . . .
C59 C 0.27065(7) 0.28003(12) -0.03227(14) 0.0705(9) Uani 1 1 d . . .
F2 F 0.29169(5) 0.30875(7) -0.06426(9) 0.0921(6) Uani 1 1 d . . .
N1 N 0.21436(8) 0.41226(12) 0.09139(15) 0.1135(11) Uani 1 1 d . . .
C60 C 0.22985(9) 0.38763(13) 0.05917(16) 0.0876(12) Uani 1 1 d . . .
C61 C 0.25120(8) 0.36090(12) 0.01671(15) 0.0723(10) Uani 1 1 d . . .
C62 C 0.26946(9) 0.39604(12) -0.01710(16) 0.0821(11) Uani 1 1 d . . .
N2 N 0.28379(8) 0.42706(11) -0.04306(15) 0.1049(11) Uani 1 1 d . . .
F3 F 0.43229(4) 0.47654(6) 0.51734(7) 0.0694(5) Uani 1 1 d . . .
C63 C 0.46589(6) 0.48740(10) 0.50769(12) 0.0528(7) Uani 1 1 d . . .
C64 C 0.47078(6) 0.47650(10) 0.43959(11) 0.0492(7) Uani 1 1 d . . .
C65 C 0.50754(7) 0.49136(10) 0.43605(12) 0.0573(8) Uani 1 1 d . . .
F4 F 0.51547(4) 0.48289(6) 0.37274(7) 0.0734(5) Uani 1 1 d . . .
N3 N 0.37894(6) 0.42064(10) 0.38624(12) 0.0737(8) Uani 1 1 d . . .
C66 C 0.40796(7) 0.43585(11) 0.38781(12) 0.0589(8) Uani 1 1 d . . .
C67 C 0.44419(7) 0.45287(10) 0.38329(12) 0.0531(7) Uani 1 1 d . . .
C68 C 0.44893(7) 0.43972(10) 0.31314(13) 0.0590(8) Uani 1 1 d . . .
N4 N 0.45056(7) 0.42760(10) 0.25688(12) 0.0791(8) Uani 1 1 d . . .
F5 F 0.26880(5) 0.22535(8) 0.37864(10) 0.1119(7) Uani 1 1 d . . .
C69 C 0.25891(9) 0.23692(13) 0.43917(17) 0.0891(11) Uani 1 1 d . . .
C70 C 0.22344(8) 0.22087(12) 0.44235(16) 0.0796(10) Uani 1 1 d . . .
C71 C 0.21676(8) 0.23569(13) 0.50834(18) 0.0877(11) Uani 1 1 d . . .
F6 F 0.18352(5) 0.22070(8) 0.51912(10) 0.1080(7) Uani 1 1 d . . .
N5 N 0.20737(9) 0.16400(15) 0.26482(17) 0.1382(14) Uani 1 1 d . . .
C72 C 0.20432(10) 0.17678(14) 0.3217(2) 0.1038(14) Uani 1 1 d . . .
C73 C 0.19803(9) 0.19294(13) 0.38830(17) 0.0862(11) Uani 1 1 d . . .
C74 C 0.16140(9) 0.17710(14) 0.39163(19) 0.0985(13) Uani 1 1 d . . .
N6 N 0.13251(8) 0.16298(12) 0.38846(16) 0.1142(12) Uani 1 1 d . . .
Cl1 Cl 0.12106(4) 0.22269(6) 0.09815(7) 0.1718(6) Uani 1 1 d . . .
C75 C 0.08291(14) 0.23425(18) 0.1330(3) 0.158(2) Uani 1 1 d . . .
C76 C 0.09483(13) 0.21748(19) 0.2092(2) 0.1452(19) Uani 1 1 d . . .
Cl2 Cl 0.05112(4) 0.22733(5) 0.23841(7) 0.1659(6) Uani 1 1 d . . .
Cl3 Cl 0.37910(14) 0.2389(2) 0.3862(2) 0.314(3) Uani 0.50 1 d P . .
Cl4 Cl 0.36301(6) 0.26691(11) 0.37364(10) 0.1246(9) Uani 0.50 1 d P . .
C77 C 0.40387(16) 0.2931(2) 0.3205(3) 0.180(2) Uani 1 1 d . . .
C78 C 0.40136(19) 0.2433(3) 0.3069(4) 0.261(4) Uani 1 1 d . . .
Cl5 Cl 0.43955(4) 0.26319(7) 0.25242(7) 0.1870(7) Uani 1 1 d . . .
Cl6 Cl 0.10340(10) 0.38622(14) 0.13187(19) 0.428(2) Uani 1 1 d . . .
C79 C 0.0574(4) 0.4049(8) 0.2043(5) 1.015(14) Uani 1 1 d . . .
Cl7 Cl 0.19066(10) 0.48143(14) 0.27039(18) 0.2167(15) Uani 0.50 1 d P . .
C80 C 0.1820(3) 0.4863(5) 0.3398(4) 0.223(4) Uani 0.50 1 d P . .
C81 C 0.1961(3) 0.5088(3) 0.3883(4) 0.132(4) Uani 0.50 1 d P . .
Cl8 Cl 0.14837(9) 0.49653(10) 0.45154(16) 0.1773(11) Uani 0.50 1 d P . .
C82 C 0.3788(3) 0.0804(5) 0.3013(8) 0.694(8) Uani 1 1 d . . .
C83 C 0.4228(3) 0.1054(4) 0.2499(5) 0.372(6) Uani 1 1 d . . .
Cl10 Cl 0.4449(3) 0.0813(4) 0.2303(8) 1.584(16) Uani 1 1 d . . .
Cl11 Cl 0.45284(10) 0.21602(16) 0.03947(19) 0.2294(17) Uani 0.50 1 d P . .
Cl12 Cl 0.46940(19) 0.1995(2) 0.1116(3) 0.399(4) Uani 0.50 1 d P . .
C84 C 0.5025(2) 0.2142(3) 0.0513(5) 0.276(5) Uani 1 1 d . . .
Cl13 Cl 0.51353(8) 0.20759(14) -0.06671(19) 0.1887(14) Uani 0.50 1 d P . .
C85 C 0.5000(4) 0.1783(5) 0.0254(6) 0.515(9) Uani 1 1 d . . .
Cl14 Cl 0.12722(15) 0.4964(3) 0.3608(4) 0.408(4) Uani 0.50 1 d P . .
Cl15 Cl 0.52731(16) 0.1884(3) -0.0166(3) 0.385(4) Uani 0.50 1 d P . .
C86 C 0.1759(3) 0.5037(11) 0.3735(6) 0.436(15) Uani 0.50 1 d P . .
C87 C 0.0928(3) 0.3883(3) 0.2056(4) 0.392(5) Uani 1 1 d . . .
Cl16 Cl 0.05347(18) 0.4012(2) 0.2816(3) 0.705(5) Uani 1 1 d . . .
C88 C 0.1675(3) 0.4943(4) 0.3954(7) 0.241(5) Uani 0.50 1 d P . .
Cl18 Cl 0.20817(10) 0.48536(11) 0.30483(19) 0.1952(13) Uani 0.50 1 d P . .
Cl19 Cl 0.38303(7) 0.10489(17) 0.40221(19) 0.512(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C32 1.512(3) . ?
C1 C48 1.514(3) . ?
C1 C16 1.525(3) . ?
C1 C2 1.701(3) . ?
C2 C3 1.516(3) . ?
C2 C35 1.519(3) . ?
C2 C19 1.529(3) . ?
C3 C4 1.387(3) . ?
C3 C17 1.390(3) . ?
C4 C5 1.404(4) . ?
C4 H1 0.9400 . ?
C5 C6 1.398(4) . ?
C5 H2 0.9400 . ?
C6 C18 1.412(4) . ?
C6 C7 1.480(4) . ?
C7 C8 1.401(4) . ?
C7 C12 1.426(4) . ?
C8 C9 1.382(4) . ?
C8 H3 0.9400 . ?
C9 O1 1.359(3) . ?
C9 C10 1.396(4) . ?
C10 O2 1.354(3) . ?
C10 C11 1.372(4) . ?
C11 C12 1.386(4) . ?
C11 H4 0.9400 . ?
C12 C13 1.489(4) . ?
C13 C14 1.364(4) . ?
C13 C18 1.403(4) . ?
C14 C15 1.420(3) . ?
C14 H5 0.9400 . ?
C15 C16 1.379(3) . ?
C15 H6 0.9400 . ?
C16 C17 1.396(3) . ?
C17 C18 1.371(4) . ?
C19 C20 1.388(3) . ?
C19 C33 1.391(3) . ?
C20 C21 1.417(3) . ?
C20 H7 0.9400 . ?
C21 C22 1.383(3) . ?
C21 H8 0.9400 . ?
C22 C34 1.413(3) . ?
C22 C23 1.477(3) . ?
C23 C24 1.392(3) . ?
C23 C28 1.411(3) . ?
C24 C25 1.382(3) . ?
C24 H9 0.9400 . ?
C25 O3 1.370(3) . ?
C25 C26 1.416(4) . ?
C26 C27 1.367(3) . ?
C26 O4 1.375(3) . ?
C27 C28 1.382(3) . ?
C27 H10 0.9400 . ?
C28 C29 1.485(3) . ?
C29 C34 1.383(3) . ?
C29 C30 1.391(3) . ?
C30 C31 1.413(3) . ?
C30 H11 0.9400 . ?
C31 C32 1.385(3) . ?
C31 H12 0.9400 . ?
C32 C33 1.395(3) . ?
C33 C34 1.381(3) . ?
C35 C36 1.385(3) . ?
C35 C49 1.399(3) . ?
C36 C37 1.429(3) . ?
C36 H13 0.9400 . ?
C37 C38 1.377(3) . ?
C37 H14 0.9400 . ?
C38 C50 1.392(3) . ?
C38 C39 1.471(3) . ?
C39 C40 1.401(3) . ?
C39 C44 1.421(4) . ?
C40 C41 1.373(3) . ?
C40 H15 0.9400 . ?
C41 O5 1.365(3) . ?
C41 C42 1.404(4) . ?
C42 C43 1.368(3) . ?
C42 O6 1.372(3) . ?
C43 C44 1.380(3) . ?
C43 H16 0.9400 . ?
C44 C45 1.484(3) . ?
C45 C46 1.402(3) . ?
C45 C50 1.404(3) . ?
C46 C47 1.402(3) . ?
C46 H17 0.9400 . ?
C47 C48 1.392(3) . ?
C47 H18 0.9400 . ?
C48 C49 1.391(3) . ?
C49 C50 1.382(3) . ?
O1 C51 1.425(4) . ?
C51 H19 0.9700 . ?
C51 H20 0.9700 . ?
C51 H21 0.9700 . ?
O2 C52 1.435(4) . ?
C52 H22 0.9700 . ?
C52 H23 0.9700 . ?
C52 H24 0.9700 . ?
O3 C53 1.424(3) . ?
C53 H25 0.9700 . ?
C53 H26 0.9700 . ?
C53 H27 0.9700 . ?
O4 C54 1.412(3) . ?
C54 H28 0.9700 . ?
C54 H29 0.9700 . ?
C54 H30 0.9700 . ?
O5 C55 1.411(3) . ?
C55 H31 0.9700 . ?
C55 H32 0.9700 . ?
C55 H33 0.9700 . ?
O6 C56 1.443(4) . ?
C56 H34 0.9700 . ?
C56 H35 0.9700 . ?
C56 H36 0.9700 . ?
F1 C57 1.330(3) . ?
C57 C59 1.336(4) 7 ?
C57 C58 1.422(4) . ?
C58 C61 1.370(4) . ?
C58 C59 1.440(4) . ?
C59 C57 1.336(4) 7 ?
C59 F2 1.347(3) . ?
N1 C60 1.151(4) . ?
C60 C61 1.467(5) . ?
C61 C62 1.396(4) . ?
C62 N2 1.147(4) . ?
F3 C63 1.346(3) . ?
C63 C65 1.340(3) 5_666 ?
C63 C64 1.405(3) . ?
C64 C67 1.366(3) . ?
C64 C65 1.440(3) . ?
C65 C63 1.340(3) 5_666 ?
C65 F4 1.355(3) . ?
N3 C66 1.138(3) . ?
C66 C67 1.443(4) . ?
C67 C68 1.453(4) . ?
C68 N4 1.145(3) . ?
F5 C69 1.356(4) . ?
C69 C71 1.332(4) 7_556 ?
C69 C70 1.400(4) . ?
C70 C73 1.374(4) . ?
C70 C71 1.418(4) . ?
C71 C69 1.332(4) 7_556 ?
C71 F6 1.368(4) . ?
N5 C72 1.180(5) . ?
C72 C73 1.432(5) . ?
C73 C74 1.440(5) . ?
C74 N6 1.117(4) . ?
Cl1 C75 1.767(6) . ?
C75 C76 1.463(6) . ?
C76 Cl2 1.890(5) . ?
Cl3 Cl4 0.913(6) . ?
Cl3 C78 1.947(9) . ?
Cl3 C77 2.245(8) . ?
Cl4 C77 2.175(7) . ?
C77 C78 1.291(8) . ?
C77 Cl5 2.260(6) . ?
C78 Cl5 2.068(8) . ?
Cl6 C87 1.585(9) . ?
C79 C87 1.374(18) . ?
C79 Cl16 1.543(11) . ?
Cl7 Cl18 0.783(5) . ?
Cl7 C80 1.471(9) . ?
Cl7 C81 2.324(9) . ?
C80 C86 0.87(2) . ?
C80 C81 1.086(12) . ?
C80 C88 1.352(15) . ?
C80 Cl18 1.340(10) . ?
C80 Cl14 2.208(11) . ?
C81 C86 0.730(15) . ?
C81 C88 1.174(14) . ?
C81 Cl18 1.890(10) . ?
Cl8 C88 1.464(13) . ?
Cl8 Cl14 1.686(8) . ?
Cl8 C86 2.068(12) . ?
C82 Cl19 2.001(14) . ?
C83 Cl10 1.174(19) . ?
Cl11 Cl12 1.403(7) . ?
Cl11 C84 1.793(8) . ?
Cl11 C85 2.088(15) . ?
Cl12 C84 1.966(11) . ?
C84 C85 1.030(13) . ?
C84 Cl15 1.928(11) . ?
Cl13 Cl15 1.064(7) . ?
Cl13 C85 2.119(14) . ?
C85 Cl15 1.498(16) . ?
Cl14 C88 1.445(11) . ?
Cl14 C86 1.764(12) . ?
C86 C88 0.644(18) . ?
C86 Cl18 2.087(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
C32 C1 C48 115.2(2) . . ?
C32 C1 C16 114.59(18) . . ?
C48 C1 C16 114.24(18) . . ?
C32 C1 C2 103.90(17) . . ?
C48 C1 C2 103.80(17) . . ?
C16 C1 C2 102.91(18) . . ?
C3 C2 C35 115.41(19) . . ?
C3 C2 C19 115.27(18) . . ?
C35 C2 C19 114.8(2) . . ?
C3 C2 C1 103.68(19) . . ?
C35 C2 C1 102.57(17) . . ?
C19 C2 C1 102.43(17) . . ?
C4 C3 C17 117.6(2) . . ?
C4 C3 C2 135.1(2) . . ?
C17 C3 C2 107.2(2) . . ?
C3 C4 C5 122.1(2) . . ?
C3 C4 H1 119.0 . . ?
C5 C4 H1 119.0 . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H2 119.9 . . ?
C4 C5 H2 119.9 . . ?
C5 C6 C18 116.7(2) . . ?
C5 C6 C7 139.2(2) . . ?
C18 C6 C7 104.1(2) . . ?
C8 C7 C12 119.6(2) . . ?
C8 C7 C6 131.8(3) . . ?
C12 C7 C6 108.6(2) . . ?
C9 C8 C7 118.5(3) . . ?
C9 C8 H3 120.7 . . ?
C7 C8 H3 120.7 . . ?
O1 C9 C8 123.4(3) . . ?
O1 C9 C10 115.0(2) . . ?
C8 C9 C10 121.5(2) . . ?
O2 C10 C11 123.9(3) . . ?
O2 C10 C9 115.5(2) . . ?
C11 C10 C9 120.6(3) . . ?
C10 C11 C12 119.5(3) . . ?
C10 C11 H4 120.3 . . ?
C12 C11 H4 120.3 . . ?
C11 C12 C7 120.2(2) . . ?
C11 C12 C13 131.3(2) . . ?
C7 C12 C13 108.5(2) . . ?
C14 C13 C18 117.3(2) . . ?
C14 C13 C12 138.7(2) . . ?
C18 C13 C12 104.0(2) . . ?
C13 C14 C15 120.6(2) . . ?
C13 C14 H5 119.7 . . ?
C15 C14 H5 119.7 . . ?
C16 C15 C14 121.3(2) . . ?
C16 C15 H6 119.3 . . ?
C14 C15 H6 119.3 . . ?
C15 C16 C17 117.9(2) . . ?
C15 C16 C1 134.9(2) . . ?
C17 C16 C1 107.2(2) . . ?
C18 C17 C3 120.9(2) . . ?
C18 C17 C16 120.2(2) . . ?
C3 C17 C16 119.0(2) . . ?
C17 C18 C13 122.7(2) . . ?
C17 C18 C6 122.5(2) . . ?
C13 C18 C6 114.7(2) . . ?
C20 C19 C33 117.8(2) . . ?
C20 C19 C2 134.4(2) . . ?
C33 C19 C2 107.8(2) . . ?
C19 C20 C21 120.7(2) . . ?
C19 C20 H7 119.7 . . ?
C21 C20 H7 119.7 . . ?
C22 C21 C20 121.6(2) . . ?
C22 C21 H8 119.2 . . ?
C20 C21 H8 119.2 . . ?
C21 C22 C34 116.77(19) . . ?
C21 C22 C23 140.3(2) . . ?
C34 C22 C23 102.9(2) . . ?
C24 C23 C28 119.5(2) . . ?
C24 C23 C22 130.9(2) . . ?
C28 C23 C22 109.59(19) . . ?
C25 C24 C23 119.2(2) . . ?
C25 C24 H9 120.4 . . ?
C23 C24 H9 120.4 . . ?
O3 C25 C24 124.8(2) . . ?
O3 C25 C26 115.0(2) . . ?
C24 C25 C26 120.2(2) . . ?
C27 C26 O4 124.7(2) . . ?
C27 C26 C25 121.0(2) . . ?
O4 C26 C25 114.3(2) . . ?
C26 C27 C28 118.7(2) . . ?
C26 C27 H10 120.6 . . ?
C28 C27 H10 120.6 . . ?
C27 C28 C23 121.4(2) . . ?
C27 C28 C29 130.8(2) . . ?
C23 C28 C29 107.82(19) . . ?
C34 C29 C30 116.96(19) . . ?
C34 C29 C28 104.4(2) . . ?
C30 C29 C28 138.7(2) . . ?
C29 C30 C31 120.7(2) . . ?
C29 C30 H11 119.6 . . ?
C31 C30 H11 119.6 . . ?
C32 C31 C30 121.0(2) . . ?
C32 C31 H12 119.5 . . ?
C30 C31 H12 119.5 . . ?
C31 C32 C33 118.08(19) . . ?
C31 C32 C1 134.5(2) . . ?
C33 C32 C1 107.4(2) . . ?
C34 C33 C19 121.5(2) . . ?
C34 C33 C32 120.1(2) . . ?
C19 C33 C32 118.40(19) . . ?
C33 C34 C29 123.1(2) . . ?
C33 C34 C22 121.6(2) . . ?
C29 C34 C22 115.24(19) . . ?
C36 C35 C49 118.2(2) . . ?
C36 C35 C2 133.8(2) . . ?
C49 C35 C2 108.0(2) . . ?
C35 C36 C37 120.7(2) . . ?
C35 C36 H13 119.6 . . ?
C37 C36 H13 119.6 . . ?
C38 C37 C36 120.7(2) . . ?
C38 C37 H14 119.6 . . ?
C36 C37 H14 119.6 . . ?
C37 C38 C50 117.3(2) . . ?
C37 C38 C39 139.2(2) . . ?
C50 C38 C39 103.5(2) . . ?
C40 C39 C44 119.5(2) . . ?
C40 C39 C38 130.9(2) . . ?
C44 C39 C38 109.5(2) . . ?
C41 C40 C39 119.2(3) . . ?
C41 C40 H15 120.4 . . ?
C39 C40 H15 120.4 . . ?
O5 C41 C40 124.5(3) . . ?
O5 C41 C42 115.0(2) . . ?
C40 C41 C42 120.5(2) . . ?
C43 C42 O6 123.9(3) . . ?
C43 C42 C41 121.1(2) . . ?
O6 C42 C41 115.0(2) . . ?
C42 C43 C44 119.5(3) . . ?
C42 C43 H16 120.3 . . ?
C44 C43 H16 120.3 . . ?
C43 C44 C39 120.2(2) . . ?
C43 C44 C45 132.1(2) . . ?
C39 C44 C45 107.7(2) . . ?
C46 C45 C50 117.4(2) . . ?
C46 C45 C44 138.8(2) . . ?
C50 C45 C44 103.8(2) . . ?
C45 C46 C47 120.1(2) . . ?
C45 C46 H17 119.9 . . ?
C47 C46 H17 119.9 . . ?
C48 C47 C46 122.2(2) . . ?
C48 C47 H18 118.9 . . ?
C46 C47 H18 118.9 . . ?
C47 C48 C49 116.9(2) . . ?
C47 C48 C1 135.5(2) . . ?
C49 C48 C1 107.5(2) . . ?
C50 C49 C48 121.8(2) . . ?
C50 C49 C35 120.0(2) . . ?
C48 C49 C35 118.1(2) . . ?
C49 C50 C38 123.0(2) . . ?
C49 C50 C45 121.5(2) . . ?
C38 C50 C45 115.5(2) . . ?
C9 O1 C51 116.6(2) . . ?
O1 C51 H19 109.5 . . ?
O1 C51 H20 109.5 . . ?
H19 C51 H20 109.5 . . ?
O1 C51 H21 109.5 . . ?
H19 C51 H21 109.5 . . ?
H20 C51 H21 109.5 . . ?
C10 O2 C52 118.2(2) . . ?
O2 C52 H22 109.5 . . ?
O2 C52 H23 109.5 . . ?
H22 C52 H23 109.5 . . ?
O2 C52 H24 109.5 . . ?
H22 C52 H24 109.5 . . ?
H23 C52 H24 109.5 . . ?
C25 O3 C53 117.20(19) . . ?
O3 C53 H25 109.5 . . ?
O3 C53 H26 109.5 . . ?
H25 C53 H26 109.5 . . ?
O3 C53 H27 109.5 . . ?
H25 C53 H27 109.5 . . ?
H26 C53 H27 109.5 . . ?
C26 O4 C54 117.63(18) . . ?
O4 C54 H28 109.5 . . ?
O4 C54 H29 109.5 . . ?
H28 C54 H29 109.5 . . ?
O4 C54 H30 109.5 . . ?
H28 C54 H30 109.5 . . ?
H29 C54 H30 109.5 . . ?
C41 O5 C55 118.2(2) . . ?
O5 C55 H31 109.5 . . ?
O5 C55 H32 109.5 . . ?
H31 C55 H32 109.5 . . ?
O5 C55 H33 109.5 . . ?
H31 C55 H33 109.5 . . ?
H32 C55 H33 109.5 . . ?
C42 O6 C56 117.7(2) . . ?
O6 C56 H34 109.5 . . ?
O6 C56 H35 109.5 . . ?
H34 C56 H35 109.5 . . ?
O6 C56 H36 109.5 . . ?
H34 C56 H36 109.5 . . ?
H35 C56 H36 109.5 . . ?
F1 C57 C59 119.0(3) . 7 ?
F1 C57 C58 117.2(3) . . ?
C59 C57 C58 123.7(3) 7 . ?
C61 C58 C57 125.6(3) . . ?
C61 C58 C59 122.1(3) . . ?
C57 C58 C59 112.2(3) . . ?
C57 C59 F2 117.7(3) 7 . ?
C57 C59 C58 124.0(3) 7 . ?
F2 C59 C58 118.2(3) . . ?
N1 C60 C61 174.6(4) . . ?
C58 C61 C62 126.3(3) . . ?
C58 C61 C60 121.0(3) . . ?
C62 C61 C60 112.6(3) . . ?
N2 C62 C61 176.4(4) . . ?
C65 C63 F3 117.4(2) 5_666 . ?
C65 C63 C64 124.3(2) 5_666 . ?
F3 C63 C64 118.38(19) . . ?
C67 C64 C63 124.1(2) . . ?
C67 C64 C65 123.2(2) . . ?
C63 C64 C65 112.62(19) . . ?
C63 C65 F4 119.0(2) 5_666 . ?
C63 C65 C64 123.1(2) 5_666 . ?
F4 C65 C64 117.91(19) . . ?
N3 C66 C67 174.7(3) . . ?
C64 C67 C66 123.3(2) . . ?
C64 C67 C68 125.2(2) . . ?
C66 C67 C68 111.4(2) . . ?
N4 C68 C67 175.6(3) . . ?
C71 C69 F5 117.9(3) 7_556 . ?
C71 C69 C70 123.5(3) 7_556 . ?
F5 C69 C70 118.5(3) . . ?
C73 C70 C69 124.0(3) . . ?
C73 C70 C71 123.4(3) . . ?
C69 C70 C71 112.6(3) . . ?
C69 C71 F6 117.9(3) 7_556 . ?
C69 C71 C70 123.9(3) 7_556 . ?
F6 C71 C70 118.2(3) . . ?
N5 C72 C73 176.2(4) . . ?
C70 C73 C72 124.5(3) . . ?
C70 C73 C74 123.7(3) . . ?
C72 C73 C74 111.9(3) . . ?
N6 C74 C73 174.0(4) . . ?
C76 C75 Cl1 107.3(3) . . ?
C75 C76 Cl2 103.5(3) . . ?
Cl4 Cl3 C78 98.5(4) . . ?
Cl4 Cl3 C77 73.8(4) . . ?
C78 Cl3 C77 34.9(2) . . ?
Cl3 Cl4 C77 82.4(4) . . ?
C78 C77 Cl4 77.2(5) . . ?
C78 C77 Cl5 64.6(4) . . ?
Cl4 C77 Cl5 141.8(3) . . ?
C78 C77 Cl3 59.8(4) . . ?
Cl4 C77 Cl3 23.78(16) . . ?
Cl5 C77 Cl3 122.2(3) . . ?
C77 C78 Cl3 85.3(5) . . ?
C77 C78 Cl5 81.0(5) . . ?
Cl3 C78 Cl5 158.7(4) . . ?
C78 Cl5 C77 34.3(2) . . ?
C87 C79 Cl16 109.5(9) . . ?
Cl18 Cl7 C80 64.8(5) . . ?
Cl18 Cl7 C81 47.8(5) . . ?
C80 Cl7 C81 21.0(5) . . ?
C86 C80 C81 42.0(11) . . ?
C86 C80 C88 22.6(16) . . ?
C81 C80 C88 56.3(8) . . ?
C86 C80 Cl18 140.8(17) . . ?
C81 C80 Cl18 101.8(10) . . ?
C88 C80 Cl18 157.6(9) . . ?
C86 C80 Cl7 154(2) . . ?
C81 C80 Cl7 130.1(11) . . ?
C88 C80 Cl7 168.9(9) . . ?
Cl18 C80 Cl7 31.9(3) . . ?
C86 C80 Cl14 48.9(10) . . ?
C81 C80 Cl14 90.9(8) . . ?
C88 C80 Cl14 39.4(5) . . ?
Cl18 C80 Cl14 160.7(6) . . ?
Cl7 C80 Cl14 130.0(5) . . ?
C86 C81 C80 52.8(16) . . ?
C86 C81 C88 29.2(13) . . ?
C80 C81 C88 73.4(9) . . ?
C86 C81 Cl18 95.2(15) . . ?
C80 C81 Cl18 44.0(7) . . ?
C88 C81 Cl18 117.1(8) . . ?
C86 C81 Cl7 77.8(14) . . ?
C80 C81 Cl7 29.0(6) . . ?
C88 C81 Cl7 101.8(8) . . ?
Cl18 C81 Cl7 17.89(16) . . ?
C88 Cl8 Cl14 54.0(4) . . ?
C88 Cl8 C86 7.3(9) . . ?
Cl14 Cl8 C86 54.9(4) . . ?
Cl12 Cl11 C84 74.8(4) . . ?
Cl12 Cl11 C85 81.7(5) . . ?
C84 Cl11 C85 29.5(4) . . ?
Cl11 Cl12 C84 61.7(4) . . ?
C85 C84 Cl11 91.3(10) . . ?
C85 C84 Cl12 97.9(11) . . ?
Cl11 C84 Cl12 43.5(3) . . ?
C85 C84 Cl15 50.4(10) . . ?
Cl11 C84 Cl15 127.4(5) . . ?
Cl12 C84 Cl15 148.1(5) . . ?
Cl15 Cl13 C85 41.5(5) . . ?
C84 C85 Cl15 97.7(13) . . ?
C84 C85 Cl11 59.1(9) . . ?
Cl15 C85 Cl11 136.4(8) . . ?
C84 C85 Cl13 94.9(11) . . ?
Cl15 C85 Cl13 28.1(3) . . ?
Cl11 C85 Cl13 111.6(5) . . ?
C88 Cl14 Cl8 55.1(6) . . ?
C88 Cl14 C86 20.2(7) . . ?
Cl8 Cl14 C86 73.6(5) . . ?
C88 Cl14 C80 36.4(6) . . ?
Cl8 Cl14 C80 91.3(3) . . ?
C86 Cl14 C80 21.8(7) . . ?
Cl13 Cl15 C85 110.4(7) . . ?
Cl13 Cl15 C84 105.2(6) . . ?
C85 Cl15 C84 32.0(5) . . ?
C88 C86 C81 117(2) . . ?
C88 C86 C80 126(4) . . ?
C81 C86 C80 85.1(17) . . ?
C88 C86 Cl14 50.7(13) . . ?
C81 C86 Cl14 164.9(19) . . ?
C80 C86 Cl14 109.3(15) . . ?
C88 C86 Cl8 17(2) . . ?
C81 C86 Cl8 114.1(14) . . ?
C80 C86 Cl8 143(2) . . ?
Cl14 C86 Cl8 51.5(4) . . ?
C88 C86 Cl18 145(3) . . ?
C81 C86 Cl18 64.4(13) . . ?
C80 C86 Cl18 23.9(10) . . ?
Cl14 C86 Cl18 130.6(9) . . ?
Cl8 C86 Cl18 161.2(14) . . ?
C79 C87 Cl6 119.3(7) . . ?
C86 C88 C81 33.5(12) . . ?
C86 C88 C80 31(3) . . ?
C81 C88 C80 50.3(7) . . ?
C86 C88 Cl14 109.1(16) . . ?
C81 C88 Cl14 141.7(11) . . ?
C80 C88 Cl14 104.2(9) . . ?
C86 C88 Cl8 156(3) . . ?
C81 C88 Cl8 137.2(11) . . ?
C80 C88 Cl8 171.9(11) . . ?
Cl14 C88 Cl8 70.9(6) . . ?
Cl7 Cl18 C80 83.3(6) . . ?
Cl7 Cl18 C81 114.3(6) . . ?
C80 Cl18 C81 34.2(5) . . ?
Cl7 Cl18 C86 94.3(6) . . ?
C80 Cl18 C86 15.2(8) . . ?
C81 Cl18 C86 20.4(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
C32 C1 C2 C3 -119.17(18) . . . . ?
C48 C1 C2 C3 119.95(18) . . . . ?
C16 C1 C2 C3 0.60(19) . . . . ?
C32 C1 C2 C35 120.38(19) . . . . ?
C48 C1 C2 C35 -0.5(2) . . . . ?
C16 C1 C2 C35 -119.84(18) . . . . ?
C32 C1 C2 C19 1.1(2) . . . . ?
C48 C1 C2 C19 -119.81(19) . . . . ?
C16 C1 C2 C19 120.84(18) . . . . ?
C35 C2 C3 C4 -70.0(3) . . . . ?
C19 C2 C3 C4 67.6(3) . . . . ?
C1 C2 C3 C4 178.6(2) . . . . ?
C35 C2 C3 C17 110.3(2) . . . . ?
C19 C2 C3 C17 -112.1(2) . . . . ?
C1 C2 C3 C17 -1.0(2) . . . . ?
C17 C3 C4 C5 -1.7(3) . . . . ?
C2 C3 C4 C5 178.7(2) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C4 C5 C6 C18 0.0(3) . . . . ?
C4 C5 C6 C7 -177.6(2) . . . . ?
C5 C6 C7 C8 -0.2(5) . . . . ?
C18 C6 C7 C8 -177.9(2) . . . . ?
C5 C6 C7 C12 179.0(3) . . . . ?
C18 C6 C7 C12 1.2(2) . . . . ?
C12 C7 C8 C9 -1.1(3) . . . . ?
C6 C7 C8 C9 178.0(2) . . . . ?
C7 C8 C9 O1 -176.8(2) . . . . ?
C7 C8 C9 C10 1.2(4) . . . . ?
O1 C9 C10 O2 -0.4(3) . . . . ?
C8 C9 C10 O2 -178.6(2) . . . . ?
O1 C9 C10 C11 178.7(2) . . . . ?
C8 C9 C10 C11 0.5(4) . . . . ?
O2 C10 C11 C12 176.6(2) . . . . ?
C9 C10 C11 C12 -2.4(4) . . . . ?
C10 C11 C12 C7 2.5(3) . . . . ?
C10 C11 C12 C13 -176.6(2) . . . . ?
C8 C7 C12 C11 -0.7(3) . . . . ?
C6 C7 C12 C11 180.0(2) . . . . ?
C8 C7 C12 C13 178.5(2) . . . . ?
C6 C7 C12 C13 -0.7(2) . . . . ?
C11 C12 C13 C14 -0.3(5) . . . . ?
C7 C12 C13 C14 -179.5(3) . . . . ?
C11 C12 C13 C18 179.1(2) . . . . ?
C7 C12 C13 C18 -0.1(2) . . . . ?
C18 C13 C14 C15 0.6(3) . . . . ?
C12 C13 C14 C15 -180.0(2) . . . . ?
C13 C14 C15 C16 -1.7(3) . . . . ?
C14 C15 C16 C17 1.4(3) . . . . ?
C14 C15 C16 C1 -177.3(2) . . . . ?
C32 C1 C16 C15 -69.1(3) . . . . ?
C48 C1 C16 C15 67.0(3) . . . . ?
C2 C1 C16 C15 178.8(2) . . . . ?
C32 C1 C16 C17 112.1(2) . . . . ?
C48 C1 C16 C17 -111.8(2) . . . . ?
C2 C1 C16 C17 0.0(2) . . . . ?
C4 C3 C17 C18 1.8(3) . . . . ?
C2 C3 C17 C18 -178.45(19) . . . . ?
C4 C3 C17 C16 -178.51(19) . . . . ?
C2 C3 C17 C16 1.2(3) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C1 C16 C17 C18 178.88(19) . . . . ?
C15 C16 C17 C3 -179.83(19) . . . . ?
C1 C16 C17 C3 -0.8(3) . . . . ?
C3 C17 C18 C13 178.8(2) . . . . ?
C16 C17 C18 C13 -0.9(3) . . . . ?
C3 C17 C18 C6 -1.1(3) . . . . ?
C16 C17 C18 C6 179.3(2) . . . . ?
C14 C13 C18 C17 0.7(3) . . . . ?
C12 C13 C18 C17 -178.9(2) . . . . ?
C14 C13 C18 C6 -179.51(19) . . . . ?
C12 C13 C18 C6 0.9(2) . . . . ?
C5 C6 C18 C17 0.1(3) . . . . ?
C7 C6 C18 C17 178.5(2) . . . . ?
C5 C6 C18 C13 -179.72(19) . . . . ?
C7 C6 C18 C13 -1.3(2) . . . . ?
C3 C2 C19 C20 -68.7(4) . . . . ?
C35 C2 C19 C20 69.1(4) . . . . ?
C1 C2 C19 C20 179.5(3) . . . . ?
C3 C2 C19 C33 110.3(2) . . . . ?
C35 C2 C19 C33 -111.9(2) . . . . ?
C1 C2 C19 C33 -1.5(2) . . . . ?
C33 C19 C20 C21 -1.4(3) . . . . ?
C2 C19 C20 C21 177.5(2) . . . . ?
C19 C20 C21 C22 0.2(4) . . . . ?
C20 C21 C22 C34 0.4(3) . . . . ?
C20 C21 C22 C23 -178.5(3) . . . . ?
C21 C22 C23 C24 0.8(5) . . . . ?
C34 C22 C23 C24 -178.2(2) . . . . ?
C21 C22 C23 C28 -179.0(3) . . . . ?
C34 C22 C23 C28 2.0(3) . . . . ?
C28 C23 C24 C25 -2.5(3) . . . . ?
C22 C23 C24 C25 177.8(2) . . . . ?
C23 C24 C25 O3 -178.2(2) . . . . ?
C23 C24 C25 C26 3.6(3) . . . . ?
O3 C25 C26 C27 179.5(2) . . . . ?
C24 C25 C26 C27 -2.0(4) . . . . ?
O3 C25 C26 O4 1.6(3) . . . . ?
C24 C25 C26 O4 -179.9(2) . . . . ?
O4 C26 C27 C28 177.1(2) . . . . ?
C25 C26 C27 C28 -0.6(4) . . . . ?
C26 C27 C28 C23 1.6(4) . . . . ?
C26 C27 C28 C29 -177.2(2) . . . . ?
C24 C23 C28 C27 -0.1(4) . . . . ?
C22 C23 C28 C27 179.7(2) . . . . ?
C24 C23 C28 C29 179.0(2) . . . . ?
C22 C23 C28 C29 -1.3(3) . . . . ?
C27 C28 C29 C34 178.9(2) . . . . ?
C23 C28 C29 C34 -0.1(3) . . . . ?
C27 C28 C29 C30 -1.6(5) . . . . ?
C23 C28 C29 C30 179.5(3) . . . . ?
C34 C29 C30 C31 -1.4(3) . . . . ?
C28 C29 C30 C31 179.1(3) . . . . ?
C29 C30 C31 C32 1.3(4) . . . . ?
C30 C31 C32 C33 0.3(3) . . . . ?
C30 C31 C32 C1 -179.1(2) . . . . ?
C48 C1 C32 C31 -68.0(3) . . . . ?
C16 C1 C32 C31 67.7(3) . . . . ?
C2 C1 C32 C31 179.2(3) . . . . ?
C48 C1 C32 C33 112.6(2) . . . . ?
C16 C1 C32 C33 -111.7(2) . . . . ?
C2 C1 C32 C33 -0.2(2) . . . . ?
C20 C19 C33 C34 2.2(3) . . . . ?
C2 C19 C33 C34 -177.0(2) . . . . ?
C20 C19 C33 C32 -179.2(2) . . . . ?
C2 C19 C33 C32 1.7(3) . . . . ?
C31 C32 C33 C34 -1.8(3) . . . . ?
C1 C32 C33 C34 177.8(2) . . . . ?
C31 C32 C33 C19 179.6(2) . . . . ?
C1 C32 C33 C19 -0.9(3) . . . . ?
C19 C33 C34 C29 -179.7(2) . . . . ?
C32 C33 C34 C29 1.7(4) . . . . ?
C19 C33 C34 C22 -1.7(4) . . . . ?
C32 C33 C34 C22 179.7(2) . . . . ?
C30 C29 C34 C33 -0.1(4) . . . . ?
C28 C29 C34 C33 179.6(2) . . . . ?
C30 C29 C34 C22 -178.2(2) . . . . ?
C28 C29 C34 C22 1.5(3) . . . . ?
C21 C22 C34 C33 0.4(3) . . . . ?
C23 C22 C34 C33 179.7(2) . . . . ?
C21 C22 C34 C29 178.5(2) . . . . ?
C23 C22 C34 C29 -2.2(3) . . . . ?
C3 C2 C35 C36 66.1(3) . . . . ?
C19 C2 C35 C36 -71.7(3) . . . . ?
C1 C2 C35 C36 178.1(3) . . . . ?
C3 C2 C35 C49 -112.4(2) . . . . ?
C19 C2 C35 C49 109.8(2) . . . . ?
C1 C2 C35 C49 -0.4(2) . . . . ?
C49 C35 C36 C37 -1.8(3) . . . . ?
C2 C35 C36 C37 179.8(2) . . . . ?
C35 C36 C37 C38 1.5(4) . . . . ?
C36 C37 C38 C50 -0.6(4) . . . . ?
C36 C37 C38 C39 179.0(3) . . . . ?
C37 C38 C39 C40 0.6(5) . . . . ?
C50 C38 C39 C40 -179.8(3) . . . . ?
C37 C38 C39 C44 -177.3(3) . . . . ?
C50 C38 C39 C44 2.3(3) . . . . ?
C44 C39 C40 C41 -0.5(4) . . . . ?
C38 C39 C40 C41 -178.2(3) . . . . ?
C39 C40 C41 O5 -177.6(2) . . . . ?
C39 C40 C41 C42 0.6(4) . . . . ?
O5 C41 C42 C43 178.4(2) . . . . ?
C40 C41 C42 C43 0.0(4) . . . . ?
O5 C41 C42 O6 -1.7(3) . . . . ?
C40 C41 C42 O6 179.9(2) . . . . ?
O6 C42 C43 C44 179.3(2) . . . . ?
C41 C42 C43 C44 -0.8(4) . . . . ?
C42 C43 C44 C39 1.0(4) . . . . ?
C42 C43 C44 C45 180.0(3) . . . . ?
C40 C39 C44 C43 -0.3(4) . . . . ?
C38 C39 C44 C43 177.8(2) . . . . ?
C40 C39 C44 C45 -179.6(2) . . . . ?
C38 C39 C44 C45 -1.4(3) . . . . ?
C43 C44 C45 C46 1.9(5) . . . . ?
C39 C44 C45 C46 -179.0(3) . . . . ?
C43 C44 C45 C50 -179.2(3) . . . . ?
C39 C44 C45 C50 -0.1(3) . . . . ?
C50 C45 C46 C47 1.8(4) . . . . ?
C44 C45 C46 C47 -179.3(3) . . . . ?
C45 C46 C47 C48 -1.2(4) . . . . ?
C46 C47 C48 C49 0.5(4) . . . . ?
C46 C47 C48 C1 -179.7(3) . . . . ?
C32 C1 C48 C47 68.5(4) . . . . ?
C16 C1 C48 C47 -67.3(4) . . . . ?
C2 C1 C48 C47 -178.6(3) . . . . ?
C32 C1 C48 C49 -111.7(2) . . . . ?
C16 C1 C48 C49 112.5(2) . . . . ?
C2 C1 C48 C49 1.3(2) . . . . ?
C47 C48 C49 C50 -0.4(4) . . . . ?
C1 C48 C49 C50 179.7(2) . . . . ?
C47 C48 C49 C35 178.1(2) . . . . ?
C1 C48 C49 C35 -1.8(3) . . . . ?
C36 C35 C49 C50 1.2(4) . . . . ?
C2 C35 C49 C50 180.0(2) . . . . ?
C36 C35 C49 C48 -177.4(2) . . . . ?
C2 C35 C49 C48 1.4(3) . . . . ?
C48 C49 C50 C38 178.3(2) . . . . ?
C35 C49 C50 C38 -0.3(4) . . . . ?
C48 C49 C50 C45 1.1(4) . . . . ?
C35 C49 C50 C45 -177.4(2) . . . . ?
C37 C38 C50 C49 -0.1(4) . . . . ?
C39 C38 C50 C49 -179.8(2) . . . . ?
C37 C38 C50 C45 177.2(2) . . . . ?
C39 C38 C50 C45 -2.5(3) . . . . ?
C46 C45 C50 C49 -1.7(4) . . . . ?
C44 C45 C50 C49 179.0(2) . . . . ?
C46 C45 C50 C38 -179.1(2) . . . . ?
C44 C45 C50 C38 1.7(3) . . . . ?
C8 C9 O1 C51 -3.4(3) . . . . ?
C10 C9 O1 C51 178.4(2) . . . . ?
C11 C10 O2 C52 4.1(4) . . . . ?
C9 C10 O2 C52 -176.8(2) . . . . ?
C24 C25 O3 C53 -2.7(3) . . . . ?
C26 C25 O3 C53 175.6(2) . . . . ?
C27 C26 O4 C54 2.6(4) . . . . ?
C25 C26 O4 C54 -179.6(2) . . . . ?
C40 C41 O5 C55 -1.9(4) . . . . ?
C42 C41 O5 C55 179.8(2) . . . . ?
C43 C42 O6 C56 7.3(4) . . . . ?
C41 C42 O6 C56 -172.6(2) . . . . ?
F1 C57 C58 C61 -1.9(4) . . . . ?
C59 C57 C58 C61 179.3(3) 7 . . . ?
F1 C57 C58 C59 178.6(2) . . . . ?
C59 C57 C58 C59 -0.2(4) 7 . . . ?
C61 C58 C59 C57 -179.3(2) . . . 7 ?
C57 C58 C59 C57 0.2(4) . . . 7 ?
C61 C58 C59 F2 1.3(3) . . . . ?
C57 C58 C59 F2 -179.2(2) . . . . ?
C57 C58 C61 C62 -176.0(3) . . . . ?
C59 C58 C61 C62 3.4(4) . . . . ?
C57 C58 C61 C60 -0.1(4) . . . . ?
C59 C58 C61 C60 179.3(2) . . . . ?
N1 C60 C61 C58 176(100) . . . . ?
N1 C60 C61 C62 -7(3) . . . . ?
C58 C61 C62 N2 180(100) . . . . ?
C60 C61 C62 N2 4(5) . . . . ?
C65 C63 C64 C67 177.2(3) 5_666 . . . ?
F3 C63 C64 C67 -3.6(4) . . . . ?
C65 C63 C64 C65 -0.8(4) 5_666 . . . ?
F3 C63 C64 C65 178.3(2) . . . . ?
C67 C64 C65 C63 -177.2(2) . . . 5_666 ?
C63 C64 C65 C63 0.8(4) . . . 5_666 ?
C67 C64 C65 F4 2.2(4) . . . . ?
C63 C64 C65 F4 -179.7(2) . . . . ?
C63 C64 C67 C66 -0.6(4) . . . . ?
C65 C64 C67 C66 177.2(2) . . . . ?
C63 C64 C67 C68 -178.1(2) . . . . ?
C65 C64 C67 C68 -0.2(4) . . . . ?
N3 C66 C67 C64 -172(3) . . . . ?
N3 C66 C67 C68 5(3) . . . . ?
C64 C67 C68 N4 170(4) . . . . ?
C66 C67 C68 N4 -7(4) . . . . ?
C71 C69 C70 C73 179.5(3) 7_556 . . . ?
F5 C69 C70 C73 1.4(5) . . . . ?
C71 C69 C70 C71 -1.6(5) 7_556 . . . ?
F5 C69 C70 C71 -179.8(3) . . . . ?
C73 C70 C71 C69 -179.5(3) . . . 7_556 ?
C69 C70 C71 C69 1.7(5) . . . 7_556 ?
C73 C70 C71 F6 1.0(5) . . . . ?
C69 C70 C71 F6 -177.8(3) . . . . ?
C69 C70 C73 C72 -0.3(5) . . . . ?
C71 C70 C73 C72 -179.0(3) . . . . ?
C69 C70 C73 C74 -179.3(3) . . . . ?
C71 C70 C73 C74 2.0(5) . . . . ?
N5 C72 C73 C70 -144(6) . . . . ?
N5 C72 C73 C74 35(6) . . . . ?
C70 C73 C74 N6 179(100) . . . . ?
C72 C73 C74 N6 0(4) . . . . ?
Cl1 C75 C76 Cl2 -176.4(2) . . . . ?
C78 Cl3 Cl4 C77 -25.0(3) . . . . ?
Cl3 Cl4 C77 C78 40.3(4) . . . . ?
Cl3 Cl4 C77 Cl5 41.9(5) . . . . ?
Cl4 Cl3 C77 C78 -133.2(5) . . . . ?
C78 Cl3 C77 Cl4 133.2(5) . . . . ?
Cl4 Cl3 C77 Cl5 -150.7(3) . . . . ?
C78 Cl3 C77 Cl5 -17.6(3) . . . . ?
Cl4 C77 C78 Cl3 -17.55(19) . . . . ?
Cl5 C77 C78 Cl3 163.6(3) . . . . ?
Cl4 C77 C78 Cl5 178.8(2) . . . . ?
Cl3 C77 C78 Cl5 -163.6(3) . . . . ?
Cl4 Cl3 C78 C77 45.1(5) . . . . ?
Cl4 Cl3 C78 Cl5 95.2(11) . . . . ?
C77 Cl3 C78 Cl5 50.1(10) . . . . ?
Cl3 C78 Cl5 C77 -50.7(10) . . . . ?
Cl4 C77 Cl5 C78 -1.8(3) . . . . ?
Cl3 C77 Cl5 C78 16.8(3) . . . . ?
Cl18 Cl7 C80 C86 93(3) . . . . ?
C81 Cl7 C80 C86 61(3) . . . . ?
Cl18 Cl7 C80 C81 32.4(12) . . . . ?
Cl18 Cl7 C80 C88 154(6) . . . . ?
C81 Cl7 C80 C88 121(7) . . . . ?
C81 Cl7 C80 Cl18 -32.4(12) . . . . ?
Cl18 Cl7 C80 Cl14 169.5(11) . . . . ?
C81 Cl7 C80 Cl14 137(2) . . . . ?
C88 C80 C81 C86 -23(2) . . . . ?
Cl18 C80 C81 C86 162(3) . . . . ?
Cl7 C80 C81 C86 145(3) . . . . ?
Cl14 C80 C81 C86 -3(2) . . . . ?
C86 C80 C81 C88 23(2) . . . . ?
Cl18 C80 C81 C88 -174.6(10) . . . . ?
Cl7 C80 C81 C88 168.6(13) . . . . ?
Cl14 C80 C81 C88 20.0(6) . . . . ?
C86 C80 C81 Cl18 -162(3) . . . . ?
C88 C80 C81 Cl18 174.6(10) . . . . ?
Cl7 C80 C81 Cl18 -16.8(6) . . . . ?
Cl14 C80 C81 Cl18 -165.4(9) . . . . ?
C86 C80 C81 Cl7 -145(3) . . . . ?
C88 C80 C81 Cl7 -168.6(13) . . . . ?
Cl18 C80 C81 Cl7 16.8(6) . . . . ?
Cl14 C80 C81 Cl7 -148.6(14) . . . . ?
Cl18 Cl7 C81 C86 -167(2) . . . . ?
C80 Cl7 C81 C86 -28(2) . . . . ?
Cl18 Cl7 C81 C80 -139.1(15) . . . . ?
Cl18 Cl7 C81 C88 -150.3(9) . . . . ?
C80 Cl7 C81 C88 -11.2(13) . . . . ?
C80 Cl7 C81 Cl18 139.1(15) . . . . ?
C85 Cl11 Cl12 C84 29.4(4) . . . . ?
Cl12 Cl11 C84 C85 100.2(9) . . . . ?
C85 Cl11 C84 Cl12 -100.2(9) . . . . ?
Cl12 Cl11 C84 Cl15 138.3(7) . . . . ?
C85 Cl11 C84 Cl15 38.2(8) . . . . ?
Cl11 Cl12 C84 C85 -83.5(9) . . . . ?
Cl11 Cl12 C84 Cl15 -88.7(10) . . . . ?
Cl11 C84 C85 Cl15 140.4(7) . . . . ?
Cl12 C84 C85 Cl15 -176.4(6) . . . . ?
Cl12 C84 C85 Cl11 43.2(3) . . . . ?
Cl15 C84 C85 Cl11 -140.4(7) . . . . ?
Cl11 C84 C85 Cl13 112.3(6) . . . . ?
Cl12 C84 C85 Cl13 155.4(5) . . . . ?
Cl15 C84 C85 Cl13 -28.1(4) . . . . ?
Cl12 Cl11 C85 C84 -73.7(9) . . . . ?
Cl12 Cl11 C85 Cl15 -140.1(11) . . . . ?
C84 Cl11 C85 Cl15 -66.3(13) . . . . ?
Cl12 Cl11 C85 Cl13 -156.3(6) . . . . ?
C84 Cl11 C85 Cl13 -82.6(11) . . . . ?
Cl15 Cl13 C85 C84 97.1(12) . . . . ?
Cl15 Cl13 C85 Cl11 155.8(10) . . . . ?
C86 Cl8 Cl14 C88 8.9(11) . . . . ?
C88 Cl8 Cl14 C86 -8.9(11) . . . . ?
C88 Cl8 Cl14 C80 4.0(6) . . . . ?
C86 Cl8 Cl14 C80 12.9(10) . . . . ?
C86 C80 Cl14 C88 -30(2) . . . . ?
C81 C80 Cl14 C88 -26.7(9) . . . . ?
Cl18 C80 Cl14 C88 -158(3) . . . . ?
Cl7 C80 Cl14 C88 -175.3(15) . . . . ?
C86 C80 Cl14 Cl8 -35(2) . . . . ?
C81 C80 Cl14 Cl8 -32.2(8) . . . . ?
C88 C80 Cl14 Cl8 -5.5(8) . . . . ?
Cl18 C80 Cl14 Cl8 -164(3) . . . . ?
Cl7 C80 Cl14 Cl8 179.3(9) . . . . ?
C81 C80 Cl14 C86 3(2) . . . . ?
C88 C80 Cl14 C86 30(2) . . . . ?
Cl18 C80 Cl14 C86 -129(4) . . . . ?
Cl7 C80 Cl14 C86 -146(3) . . . . ?
C85 Cl13 Cl15 C84 -33.2(6) . . . . ?
C84 C85 Cl15 Cl13 -86.1(11) . . . . ?
Cl11 C85 Cl15 Cl13 -33.6(13) . . . . ?
Cl11 C85 Cl15 C84 52.5(9) . . . . ?
Cl13 C85 Cl15 C84 86.1(11) . . . . ?
C85 C84 Cl15 Cl13 104.4(11) . . . . ?
Cl11 C84 Cl15 Cl13 51.0(8) . . . . ?
Cl12 C84 Cl15 Cl13 111.1(10) . . . . ?
Cl11 C84 Cl15 C85 -53.4(10) . . . . ?
Cl12 C84 Cl15 C85 6.7(11) . . . . ?
C80 C81 C86 C88 128(5) . . . . ?
Cl18 C81 C86 C88 141(4) . . . . ?
Cl7 C81 C86 C88 145(4) . . . . ?
C88 C81 C86 C80 -128(5) . . . . ?
Cl18 C81 C86 C80 12.5(18) . . . . ?
Cl7 C81 C86 C80 16.5(12) . . . . ?
C80 C81 C86 Cl14 163(13) . . . . ?
C88 C81 C86 Cl14 35(8) . . . . ?
Cl18 C81 C86 Cl14 176(11) . . . . ?
Cl7 C81 C86 Cl14 180(100) . . . . ?
C80 C81 C86 Cl8 147(3) . . . . ?
C88 C81 C86 Cl8 18(2) . . . . ?
Cl18 C81 C86 Cl8 159.3(16) . . . . ?
Cl7 C81 C86 Cl8 163(2) . . . . ?
C80 C81 C86 Cl18 -12.5(18) . . . . ?
C88 C81 C86 Cl18 -141(4) . . . . ?
Cl7 C81 C86 Cl18 4.0(7) . . . . ?
C81 C80 C86 C88 -121(4) . . . . ?
Cl18 C80 C86 C88 -149(2) . . . . ?
Cl7 C80 C86 C88 154(3) . . . . ?
Cl14 C80 C86 C88 54.9(19) . . . . ?
C88 C80 C86 C81 121(4) . . . . ?
Cl18 C80 C86 C81 -29(4) . . . . ?
Cl7 C80 C86 C81 -85(3) . . . . ?
Cl14 C80 C86 C81 175(3) . . . . ?
C81 C80 C86 Cl14 -175(3) . . . . ?
C88 C80 C86 Cl14 -54.9(19) . . . . ?
Cl18 C80 C86 Cl14 155.9(13) . . . . ?
Cl7 C80 C86 Cl14 99(3) . . . . ?
C81 C80 C86 Cl8 -124(3) . . . . ?
C88 C80 C86 Cl8 -3.9(12) . . . . ?
Cl18 C80 C86 Cl8 -153.1(13) . . . . ?
Cl7 C80 C86 Cl8 150(2) . . . . ?
Cl14 C80 C86 Cl8 51.0(14) . . . . ?
C81 C80 C86 Cl18 29(4) . . . . ?
C88 C80 C86 Cl18 149(2) . . . . ?
Cl7 C80 C86 Cl18 -57(3) . . . . ?
Cl14 C80 C86 Cl18 -155.9(13) . . . . ?
Cl8 Cl14 C86 C88 22(3) . . . . ?
C80 Cl14 C86 C88 -121(4) . . . . ?
C88 Cl14 C86 C81 -41(10) . . . . ?
Cl8 Cl14 C86 C81 -19(11) . . . . ?
C80 Cl14 C86 C81 -162(13) . . . . ?
C88 Cl14 C86 C80 121(4) . . . . ?
Cl8 Cl14 C86 C80 143(2) . . . . ?
C88 Cl14 C86 Cl8 -22(3) . . . . ?
C80 Cl14 C86 Cl8 -143(2) . . . . ?
C88 Cl14 C86 Cl18 134(4) . . . . ?
Cl8 Cl14 C86 Cl18 155.7(19) . . . . ?
C80 Cl14 C86 Cl18 12.6(8) . . . . ?
Cl14 Cl8 C86 C88 -81(4) . . . . ?
C88 Cl8 C86 C81 -105(5) . . . . ?
Cl14 Cl8 C86 C81 175(3) . . . . ?
C88 Cl8 C86 C80 11(3) . . . . ?
Cl14 Cl8 C86 C80 -70(2) . . . . ?
C88 Cl8 C86 Cl14 81(4) . . . . ?
C88 Cl8 C86 Cl18 -24(4) . . . . ?
Cl14 Cl8 C86 Cl18 -104(3) . . . . ?
Cl16 C79 C87 Cl6 177.5(8) . . . . ?
C80 C86 C88 C81 105(5) . . . . ?
Cl14 C86 C88 C81 -169(3) . . . . ?
Cl8 C86 C88 C81 -83(6) . . . . ?
Cl18 C86 C88 C81 84(4) . . . . ?
C81 C86 C88 C80 -105(5) . . . . ?
Cl14 C86 C88 C80 86(3) . . . . ?
Cl8 C86 C88 C80 172(3) . . . . ?
Cl18 C86 C88 C80 -21(2) . . . . ?
C81 C86 C88 Cl14 169(3) . . . . ?
C80 C86 C88 Cl14 -86(3) . . . . ?
Cl8 C86 C88 Cl14 86(4) . . . . ?
Cl18 C86 C88 Cl14 -107(2) . . . . ?
C81 C86 C88 Cl8 83(6) . . . . ?
C80 C86 C88 Cl8 -172(3) . . . . ?
Cl14 C86 C88 Cl8 -86(4) . . . . ?
Cl18 C86 C88 Cl8 167(2) . . . . ?
C80 C81 C88 C86 -41(5) . . . . ?
Cl18 C81 C88 C86 -45(5) . . . . ?
Cl7 C81 C88 C86 -35(5) . . . . ?
C86 C81 C88 C80 41(5) . . . . ?
Cl18 C81 C88 C80 -4.2(7) . . . . ?
Cl7 C81 C88 C80 5.6(7) . . . . ?
C86 C81 C88 Cl14 -17(5) . . . . ?
C80 C81 C88 Cl14 -57.6(19) . . . . ?
Cl18 C81 C88 Cl14 -61.8(19) . . . . ?
Cl7 C81 C88 Cl14 -52.0(19) . . . . ?
C86 C81 C88 Cl8 -143(5) . . . . ?
C80 C81 C88 Cl8 176.1(14) . . . . ?
Cl18 C81 C88 Cl8 171.9(9) . . . . ?
Cl7 C81 C88 Cl8 -178.3(10) . . . . ?
C81 C80 C88 C86 44(2) . . . . ?
Cl18 C80 C88 C86 58(4) . . . . ?
Cl7 C80 C88 C86 -84(6) . . . . ?
Cl14 C80 C88 C86 -103(3) . . . . ?
C86 C80 C88 C81 -44(2) . . . . ?
Cl18 C80 C88 C81 14(3) . . . . ?
Cl7 C80 C88 C81 -128(6) . . . . ?
Cl14 C80 C88 C81 -147.4(11) . . . . ?
C86 C80 C88 Cl14 103(3) . . . . ?
C81 C80 C88 Cl14 147.4(11) . . . . ?
Cl18 C80 C88 Cl14 161(3) . . . . ?
Cl7 C80 C88 Cl14 19(6) . . . . ?
C86 C80 C88 Cl8 155(7) . . . . ?
C81 C80 C88 Cl8 -161(7) . . . . ?
Cl18 C80 C88 Cl8 -147(5) . . . . ?
Cl7 C80 C88 Cl8 71(10) . . . . ?
Cl14 C80 C88 Cl8 52(6) . . . . ?
Cl8 Cl14 C88 C86 -154(3) . . . . ?
C80 Cl14 C88 C86 32(3) . . . . ?
Cl8 Cl14 C88 C81 -145(2) . . . . ?
C86 Cl14 C88 C81 10(3) . . . . ?
C80 Cl14 C88 C81 42.1(16) . . . . ?
Cl8 Cl14 C88 C80 173.3(10) . . . . ?
C86 Cl14 C88 C80 -32(3) . . . . ?
C86 Cl14 C88 Cl8 154(3) . . . . ?
C80 Cl14 C88 Cl8 -173.3(10) . . . . ?
Cl14 Cl8 C88 C86 94(4) . . . . ?
Cl14 Cl8 C88 C81 148.1(16) . . . . ?
C86 Cl8 C88 C81 54(4) . . . . ?
Cl14 Cl8 C88 C80 -54(6) . . . . ?
C86 Cl8 C88 C80 -148(9) . . . . ?
C86 Cl8 C88 Cl14 -94(4) . . . . ?
C81 Cl7 Cl18 C80 15.0(6) . . . . ?
C80 Cl7 Cl18 C81 -15.0(6) . . . . ?
C80 Cl7 Cl18 C86 -10.5(9) . . . . ?
C81 Cl7 Cl18 C86 4.5(8) . . . . ?
C86 C80 Cl18 Cl7 -136(3) . . . . ?
C81 C80 Cl18 Cl7 -155.2(10) . . . . ?
C88 C80 Cl18 Cl7 -167(3) . . . . ?
Cl14 C80 Cl18 Cl7 -25(3) . . . . ?
C86 C80 Cl18 C81 19(2) . . . . ?
C88 C80 Cl18 C81 -12(2) . . . . ?
Cl7 C80 Cl18 C81 155.2(10) . . . . ?
Cl14 C80 Cl18 C81 130(3) . . . . ?
C81 C80 Cl18 C86 -19(2) . . . . ?
C88 C80 Cl18 C86 -31(3) . . . . ?
Cl7 C80 Cl18 C86 136(3) . . . . ?
Cl14 C80 Cl18 C86 111(4) . . . . ?
C86 C81 Cl18 Cl7 13(2) . . . . ?
C80 C81 Cl18 Cl7 27.2(11) . . . . ?
C88 C81 Cl18 Cl7 33.0(10) . . . . ?
C86 C81 Cl18 C80 -14(2) . . . . ?
C88 C81 Cl18 C80 5.8(10) . . . . ?
Cl7 C81 Cl18 C80 -27.2(11) . . . . ?
C80 C81 Cl18 C86 14(2) . . . . ?
C88 C81 Cl18 C86 20(2) . . . . ?
Cl7 C81 Cl18 C86 -13(2) . . . . ?
C88 C86 Cl18 Cl7 90(3) . . . . ?
C81 C86 Cl18 Cl7 -168(2) . . . . ?
C80 C86 Cl18 Cl7 44(3) . . . . ?
Cl14 C86 Cl18 Cl7 13.2(18) . . . . ?
Cl8 C86 Cl18 Cl7 102(2) . . . . ?
C88 C86 Cl18 C80 46(4) . . . . ?
C81 C86 Cl18 C80 148(4) . . . . ?
Cl14 C86 Cl18 C80 -30.5(17) . . . . ?
Cl8 C86 Cl18 C80 58(4) . . . . ?
C88 C86 Cl18 C81 -102(3) . . . . ?
C80 C86 Cl18 C81 -148(4) . . . . ?
Cl14 C86 Cl18 C81 -179(4) . . . . ?
Cl8 C86 Cl18 C81 -90(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.103
_chemical_absolute_configuration ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1,2-dichloroethane'
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xsm3x05
_database_code_depnum_ccdc_archive 'CCDC 1037527'
_audit_update_record             
;
2014-12-04 deposited with the CCDC.
2015-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        FAP-C60
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C162 H48 S4'
_chemical_formula_weight         2122.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   16.8833(5)
_cell_length_b                   18.4991(6)
_cell_length_c                   23.1447(8)
_cell_angle_alpha                100.7181(9)
_cell_angle_beta                 96.6104(10)
_cell_angle_gamma                91.6599(8)
_cell_volume                     7046.0(4)
_cell_formula_units_Z            3
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    39058
_cell_measurement_theta_min      6.07
_cell_measurement_theta_max      54.95

_exptl_crystal_description       platelet
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3252
_exptl_absorpt_coefficient_mu    0.171
_exptl_absorpt_correction_type   none

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            69876
_diffrn_reflns_av_R_equivalents  0.0717
_diffrn_reflns_av_sigmaI/netI    0.1165
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         27.49
_reflns_number_total             31945
_reflns_number_gt                16412
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_structure_solution    SHELXS97
_computing_structure_refinement  SHELXL97
_computing_publication_material  'teXsan Ver. 2.0'

_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)+(0.0936P)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    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         31945
_refine_ls_number_parameters     2242
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.1880
_refine_ls_wR_factor_gt          0.1619
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_restrained_S_all      0.935
_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 0.34276(14) 0.73922(13) -0.03568(11) 0.0206(6) Uani 1 1 d . . .
C2 C 0.35777(14) 0.75951(13) 0.03901(11) 0.0207(6) Uani 1 1 d . . .
C3 C 0.27971(14) 0.73398(13) 0.05760(11) 0.0209(6) Uani 1 1 d . . .
C4 C 0.25266(15) 0.73144(13) 0.11094(12) 0.0249(6) Uani 1 1 d . . .
H1 H 0.2865 0.7500 0.1467 0.030 Uiso 1 1 calc R . .
C5 C 0.17426(15) 0.70123(13) 0.11370(12) 0.0255(6) Uani 1 1 d . . .
H2 H 0.1563 0.7008 0.1511 0.031 Uiso 1 1 calc R . .
C6 C 0.12472(14) 0.67268(13) 0.06206(13) 0.0246(6) Uani 1 1 d . . .
C7 C 0.04391(15) 0.63569(14) 0.04403(13) 0.0278(6) Uani 1 1 d . . .
C8 C -0.01344(16) 0.61669(15) 0.07712(15) 0.0352(7) Uani 1 1 d . . .
H3 H -0.0051 0.6286 0.1192 0.042 Uiso 1 1 calc R . .
C9 C -0.08445(17) 0.57943(16) 0.04750(16) 0.0421(8) Uani 1 1 d . . .
H4 H -0.1245 0.5660 0.0698 0.050 Uiso 1 1 calc R . .
C10 C -0.09704(17) 0.56173(16) -0.01443(16) 0.0399(8) Uani 1 1 d . . .
H5 H -0.1450 0.5356 -0.0337 0.048 Uiso 1 1 calc R . .
C11 C -0.04025(16) 0.58192(15) -0.04768(15) 0.0354(7) Uani 1 1 d . . .
H6 H -0.0496 0.5709 -0.0897 0.042 Uiso 1 1 calc R . .
C12 C 0.03085(15) 0.61855(14) -0.01919(13) 0.0288(7) Uani 1 1 d . . .
C13 C 0.10189(15) 0.64463(13) -0.04308(13) 0.0251(6) Uani 1 1 d . . .
C14 C 0.12946(15) 0.64613(13) -0.09677(13) 0.0279(7) Uani 1 1 d . . .
H7 H 0.0963 0.6257 -0.1324 0.033 Uiso 1 1 calc R . .
C15 C 0.20689(15) 0.67770(13) -0.10002(12) 0.0242(6) Uani 1 1 d . . .
H8 H 0.2244 0.6779 -0.1376 0.029 Uiso 1 1 calc R . .
C16 C 0.25625(14) 0.70788(13) -0.04891(12) 0.0210(6) Uani 1 1 d . . .
C17 C 0.22808(14) 0.70635(13) 0.00551(12) 0.0219(6) Uani 1 1 d . . .
C18 C 0.15352(15) 0.67611(13) 0.00829(12) 0.0236(6) Uani 1 1 d . . .
C19 C 0.37423(14) 0.84244(13) 0.05278(12) 0.0212(6) Uani 1 1 d . . .
C20 C 0.38566(14) 0.89503(13) 0.10416(12) 0.0223(6) Uani 1 1 d . . .
H9 H 0.3842 0.8804 0.1413 0.027 Uiso 1 1 calc R . .
C21 C 0.39959(14) 0.97111(13) 0.10250(12) 0.0240(6) Uani 1 1 d . . .
H10 H 0.4081 1.0064 0.1384 0.029 Uiso 1 1 calc R . .
C22 C 0.40076(14) 0.99369(13) 0.04905(12) 0.0216(6) Uani 1 1 d . . .
C23 C 0.40871(14) 1.06342(13) 0.02701(12) 0.0232(6) Uani 1 1 d . . .
C24 C 0.42094(15) 1.13550(14) 0.05694(13) 0.0270(6) Uani 1 1 d . . .
H11 H 0.4285 1.1462 0.0990 0.032 Uiso 1 1 calc R . .
C25 C 0.42208(15) 1.19202(14) 0.02525(13) 0.0295(7) Uani 1 1 d . . .
H12 H 0.4296 1.2417 0.0457 0.035 Uiso 1 1 calc R . .
C26 C 0.41218(16) 1.17620(14) -0.03638(13) 0.0302(7) Uani 1 1 d . . .
H13 H 0.4126 1.2154 -0.0576 0.036 Uiso 1 1 calc R . .
C27 C 0.40166(15) 1.10380(14) -0.06744(13) 0.0271(6) Uani 1 1 d . . .
H14 H 0.3954 1.0937 -0.1095 0.033 Uiso 1 1 calc R . .
C28 C 0.40049(14) 1.04660(13) -0.03633(12) 0.0223(6) Uani 1 1 d . . .
C29 C 0.38783(13) 0.96521(13) -0.05599(12) 0.0213(6) Uani 1 1 d . . .
C30 C 0.37552(14) 0.91382(13) -0.10767(12) 0.0221(6) Uani 1 1 d . . .
H15 H 0.3769 0.9290 -0.1446 0.026 Uiso 1 1 calc R . .
C31 C 0.36055(14) 0.83709(13) -0.10641(12) 0.0224(6) Uani 1 1 d . . .
H16 H 0.3516 0.8024 -0.1426 0.027 Uiso 1 1 calc R . .
C32 C 0.35896(14) 0.81316(13) -0.05376(11) 0.0205(6) Uani 1 1 d . . .
C33 C 0.37503(14) 0.86632(13) -0.00134(11) 0.0194(5) Uani 1 1 d . . .
C34 C 0.38871(13) 0.93876(13) -0.00287(12) 0.0208(6) Uani 1 1 d . . .
C35 C 0.42830(14) 0.71270(13) 0.05378(12) 0.0216(6) Uani 1 1 d . . .
C36 C 0.47387(14) 0.70519(13) 0.10586(12) 0.0234(6) Uani 1 1 d . . .
H17 H 0.4634 0.7337 0.1425 0.028 Uiso 1 1 calc R . .
C37 C 0.53693(14) 0.65452(14) 0.10478(12) 0.0260(6) Uani 1 1 d . . .
H18 H 0.5673 0.6495 0.1409 0.031 Uiso 1 1 calc R . .
C38 C 0.55405(14) 0.61298(13) 0.05190(12) 0.0219(6) Uani 1 1 d . . .
C39 C 0.61130(14) 0.55811(13) 0.03053(12) 0.0239(6) Uani 1 1 d . . .
C40 C 0.67349(14) 0.52637(13) 0.06005(13) 0.0263(6) Uani 1 1 d . . .
H19 H 0.6846 0.5387 0.1020 0.032 Uiso 1 1 calc R . .
C41 C 0.71898(15) 0.47666(14) 0.02760(14) 0.0291(7) Uani 1 1 d . . .
H20 H 0.7617 0.4551 0.0476 0.035 Uiso 1 1 calc R . .
C42 C 0.70321(15) 0.45767(14) -0.03384(13) 0.0288(6) Uani 1 1 d . . .
H21 H 0.7350 0.4232 -0.0552 0.035 Uiso 1 1 calc R . .
C43 C 0.64103(15) 0.48882(13) -0.06430(13) 0.0261(6) Uani 1 1 d . . .
H22 H 0.6303 0.4759 -0.1062 0.031 Uiso 1 1 calc R . .
C44 C 0.59554(14) 0.53856(13) -0.03256(12) 0.0228(6) Uani 1 1 d . . .
C45 C 0.52765(14) 0.58158(13) -0.05227(12) 0.0219(6) Uani 1 1 d . . .
C46 C 0.48430(15) 0.58949(13) -0.10519(12) 0.0247(6) Uani 1 1 d . . .
H23 H 0.4958 0.5612 -0.1416 0.030 Uiso 1 1 calc R . .
C47 C 0.42158(14) 0.64092(13) -0.10457(12) 0.0231(6) Uani 1 1 d . . .
H24 H 0.3926 0.6469 -0.1409 0.028 Uiso 1 1 calc R . .
C48 C 0.40304(14) 0.68145(13) -0.05222(12) 0.0211(6) Uani 1 1 d . . .
C49 C 0.44682(14) 0.67142(13) 0.00090(12) 0.0215(6) Uani 1 1 d . . .
C50 C 0.50703(14) 0.62305(13) 0.00003(12) 0.0212(6) Uani 1 1 d . . .
C51 C 0.16683(16) 1.10775(15) 0.08297(13) 0.0319(7) Uani 1 1 d . . .
C52 C 0.18217(15) 1.03540(16) 0.09596(13) 0.0307(7) Uani 1 1 d . . .
C53 C 0.20712(15) 0.99038(16) 0.04359(13) 0.0324(7) Uani 1 1 d . . .
C54 C 0.20734(15) 1.03360(16) -0.00185(14) 0.0325(7) Uani 1 1 d . . .
C55 C 0.18242(15) 1.10716(16) 0.02183(13) 0.0334(7) Uani 1 1 d . . .
C56 C 0.13425(17) 1.14504(15) -0.01352(14) 0.0348(7) Uani 1 1 d . . .
C57 C 0.06875(18) 1.18493(14) 0.00915(14) 0.0333(7) Uani 1 1 d . . .
C58 C 0.05334(18) 1.18584(14) 0.06686(13) 0.0331(7) Uani 1 1 d . . .
C59 C 0.10387(17) 1.14618(14) 0.10471(13) 0.0299(7) Uani 1 1 d . . .
C60 C 0.05275(16) 1.11432(14) 0.14082(12) 0.0274(6) Uani 1 1 d . . .
C61 C 0.06756(15) 1.04517(14) 0.15343(12) 0.0260(6) Uani 1 1 d . . .
C62 C 0.13400(15) 1.00525(15) 0.13098(12) 0.0281(6) Uani 1 1 d . . .
C63 C 0.10797(17) 0.92743(15) 0.11492(13) 0.0328(7) Uani 1 1 d . . .
C64 C 0.13214(17) 0.88425(15) 0.06490(14) 0.0336(7) Uani 1 1 d . . .
C65 C 0.18279(16) 0.91626(16) 0.02938(13) 0.0324(7) Uani 1 1 d . . .
C66 C 0.15742(16) 0.88276(16) -0.03300(14) 0.0353(7) Uani 1 1 d . . .
C67 C 0.15802(15) 0.92496(16) -0.07617(13) 0.0321(7) Uani 1 1 d . . .
C68 C 0.18367(16) 1.00146(17) -0.06061(14) 0.0347(7) Uani 1 1 d . . .
C69 C 0.13247(16) 1.04206(17) -0.09790(13) 0.0334(7) Uani 1 1 d . . .
C70 C 0.10880(17) 1.11114(15) -0.07539(13) 0.0336(7) Uani 1 1 d . . .
C71 C 0.00157(15) 0.99227(15) 0.15161(12) 0.0266(6) Uani 1 1 d . . .
C72 C 0.02582(16) 0.91951(14) 0.12802(12) 0.0294(7) Uani 1 1 d . . .
C73 C 0.07534(17) 0.83107(14) 0.02602(14) 0.0342(7) Uani 1 1 d . . .
C74 C 0.09144(17) 0.83035(15) -0.03447(14) 0.0343(7) Uani 1 1 d . . .
C75 C 0.02850(18) 0.82196(14) -0.07978(13) 0.0328(7) Uani 1 1 d . . .
C76 C 0.02875(17) 0.86678(14) -0.12540(13) 0.0303(7) Uani 1 1 d . . .
C77 C 0.09175(16) 0.91677(15) -0.12406(13) 0.0304(6) Uani 1 1 d . . .
C78 C 0.07645(16) 0.98812(15) -0.13740(12) 0.0277(6) Uani 1 1 d . . .
C79 C 0.02812(17) 1.13100(15) -0.09014(13) 0.0333(7) Uani 1 1 d . . .
C80 C 0.00259(19) 1.17639(14) -0.03810(14) 0.0353(8) Uani 1 1 d . . .
C81 C 0.24460(19) 0.29714(17) -0.0191(2) 0.0584(12) Uani 1 1 d . . .
S1 S 0.26008(6) 0.31857(5) 0.05000(6) 0.0761(4) Uani 1 1 d . . .
S2 S 0.22860(6) 0.27464(6) -0.08663(6) 0.0738(4) Uani 1 1 d . . .
C82 C 0.74880(14) 1.01658(13) 0.30688(11) 0.0205(6) Uani 1 1 d . . .
C83 C 0.76696(14) 1.03106(13) 0.38150(11) 0.0204(6) Uani 1 1 d . . .
C84 C 0.78431(14) 1.11458(13) 0.39883(12) 0.0216(6) Uani 1 1 d . . .
C85 C 0.79911(14) 1.16443(13) 0.45184(12) 0.0249(6) Uani 1 1 d . . .
H25 H 0.7999 1.1474 0.4882 0.030 Uiso 1 1 calc R . .
C86 C 0.81330(14) 1.24110(14) 0.45270(12) 0.0260(6) Uani 1 1 d . . .
H26 H 0.8233 1.2744 0.4896 0.031 Uiso 1 1 calc R . .
C87 C 0.81269(14) 1.26753(13) 0.40060(12) 0.0229(6) Uani 1 1 d . . .
C88 C 0.82186(15) 1.33941(13) 0.38064(12) 0.0256(6) Uani 1 1 d . . .
C89 C 0.83571(15) 1.41061(14) 0.41162(14) 0.0313(7) Uani 1 1 d . . .
H27 H 0.8424 1.4201 0.4537 0.038 Uiso 1 1 calc R . .
C90 C 0.83995(16) 1.46884(15) 0.38137(14) 0.0346(7) Uani 1 1 d . . .
H28 H 0.8493 1.5180 0.4028 0.041 Uiso 1 1 calc R . .
C91 C 0.83043(16) 1.45458(15) 0.31919(14) 0.0335(7) Uani 1 1 d . . .
H29 H 0.8334 1.4944 0.2987 0.040 Uiso 1 1 calc R . .
C92 C 0.81683(15) 1.38341(14) 0.28717(14) 0.0307(7) Uani 1 1 d . . .
H30 H 0.8104 1.3744 0.2451 0.037 Uiso 1 1 calc R . .
C93 C 0.81277(14) 1.32528(14) 0.31737(12) 0.0249(6) Uani 1 1 d . . .
C94 C 0.79828(14) 1.24478(14) 0.29569(12) 0.0231(6) Uani 1 1 d . . .
C95 C 0.78445(14) 1.19601(13) 0.24222(12) 0.0238(6) Uani 1 1 d . . .
H31 H 0.7859 1.2134 0.2062 0.029 Uiso 1 1 calc R . .
C96 C 0.76769(14) 1.11854(13) 0.24071(12) 0.0226(6) Uani 1 1 d . . .
H32 H 0.7579 1.0855 0.2037 0.027 Uiso 1 1 calc R . .
C97 C 0.76583(14) 1.09227(13) 0.29234(12) 0.0211(6) Uani 1 1 d . . .
C98 C 0.78342(14) 1.14218(13) 0.34646(11) 0.0204(6) Uani 1 1 d . . .
C99 C 0.83832(14) 0.98380(13) 0.39196(12) 0.0205(6) Uani 1 1 d . . .
C100 C 0.88592(14) 0.97089(14) 0.44147(12) 0.0246(6) Uani 1 1 d . . .
H33 H 0.8767 0.9955 0.4797 0.030 Uiso 1 1 calc R . .
C101 C 0.94947(14) 0.92035(13) 0.43559(12) 0.0250(6) Uani 1 1 d . . .
H34 H 0.9817 0.9124 0.4701 0.030 Uiso 1 1 calc R . .
C102 C 0.96405(14) 0.88317(13) 0.38024(12) 0.0229(6) Uani 1 1 d . . .
C103 C 1.01929(14) 0.82945(13) 0.35367(12) 0.0243(6) Uani 1 1 d . . .
C104 C 1.08354(14) 0.79579(13) 0.37884(13) 0.0272(6) Uani 1 1 d . . .
H35 H 1.0981 0.8059 0.4205 0.033 Uiso 1 1 calc R . .
C105 C 1.12585(16) 0.74770(14) 0.34283(14) 0.0310(7) Uani 1 1 d . . .
H36 H 1.1698 0.7247 0.3601 0.037 Uiso 1 1 calc R . .
C106 C 1.10554(15) 0.73204(14) 0.28162(13) 0.0301(7) Uani 1 1 d . . .
H37 H 1.1356 0.6985 0.2578 0.036 Uiso 1 1 calc R . .
C107 C 1.04132(15) 0.76525(14) 0.25483(13) 0.0281(6) Uani 1 1 d . . .
H38 H 1.0274 0.7547 0.2131 0.034 Uiso 1 1 calc R . .
C108 C 0.99877(15) 0.81363(13) 0.29063(12) 0.0254(6) Uani 1 1 d . . .
C109 C 0.93022(14) 0.85840(13) 0.27616(12) 0.0230(6) Uani 1 1 d . . .
C110 C 0.88291(15) 0.86962(13) 0.22625(12) 0.0255(6) Uani 1 1 d . . .
H39 H 0.8916 0.8434 0.1883 0.031 Uiso 1 1 calc R . .
C111 C 0.82035(14) 0.92094(13) 0.23137(12) 0.0230(6) Uani 1 1 d . . .
H40 H 0.7882 0.9284 0.1967 0.028 Uiso 1 1 calc R . .
C112 C 0.80673(14) 0.95934(13) 0.28604(12) 0.0209(6) Uani 1 1 d . . .
C113 C 0.85405(14) 0.94615(13) 0.33661(11) 0.0214(6) Uani 1 1 d . . .
C114 C 0.91425(14) 0.89748(13) 0.33085(12) 0.0230(6) Uani 1 1 d . . .
C115 C 0.68996(14) 1.00386(13) 0.40027(11) 0.0205(6) Uani 1 1 d . . .
C116 C 0.66464(14) 0.99517(13) 0.45341(12) 0.0229(6) Uani 1 1 d . . .
H41 H 0.6996 1.0105 0.4891 0.027 Uiso 1 1 calc R . .
C117 C 0.58663(14) 0.96356(13) 0.45596(12) 0.0235(6) Uani 1 1 d . . .
H42 H 0.5706 0.9587 0.4931 0.028 Uiso 1 1 calc R . .
C118 C 0.53472(14) 0.94014(13) 0.40456(12) 0.0220(6) Uani 1 1 d . . .
C119 C 0.45359(14) 0.90386(13) 0.38611(13) 0.0251(6) Uani 1 1 d . . .
C120 C 0.39784(15) 0.87961(14) 0.41847(14) 0.0308(7) Uani 1 1 d . . .
H43 H 0.4082 0.8861 0.4604 0.037 Uiso 1 1 calc R . .
C121 C 0.32612(16) 0.84545(15) 0.38864(14) 0.0346(7) Uani 1 1 d . . .
H44 H 0.2873 0.8288 0.4105 0.042 Uiso 1 1 calc R . .
C122 C 0.31077(16) 0.83539(16) 0.32714(15) 0.0369(8) Uani 1 1 d . . .
H45 H 0.2617 0.8117 0.3076 0.044 Uiso 1 1 calc R . .
C123 C 0.36590(15) 0.85945(15) 0.29400(14) 0.0324(7) Uani 1 1 d . . .
H46 H 0.3549 0.8526 0.2521 0.039 Uiso 1 1 calc R . .
C124 C 0.43781(15) 0.89395(13) 0.32325(13) 0.0260(6) Uani 1 1 d . . .
C125 C 0.50766(14) 0.92328(13) 0.29972(12) 0.0233(6) Uani 1 1 d . . .
C126 C 0.53246(15) 0.93026(13) 0.24642(12) 0.0252(6) Uani 1 1 d . . .
H47 H 0.4979 0.9132 0.2108 0.030 Uiso 1 1 calc R . .
C127 C 0.60959(15) 0.96276(13) 0.24377(12) 0.0236(6) Uani 1 1 d . . .
H48 H 0.6252 0.9676 0.2065 0.028 Uiso 1 1 calc R . .
C128 C 0.66153(14) 0.98715(12) 0.29444(11) 0.0202(6) Uani 1 1 d . . .
C129 C 0.63590(14) 0.98096(13) 0.34867(11) 0.0206(6) Uani 1 1 d . . .
C130 C 0.56166(14) 0.95016(13) 0.35132(12) 0.0225(6) Uani 1 1 d . . .
C131 C 0.05595(14) 0.51363(13) 0.28194(12) 0.0228(6) Uani 1 1 d . . .
C132 C 0.07402(15) 0.53984(13) 0.35670(12) 0.0241(6) Uani 1 1 d . . .
C133 C 0.01372(15) 0.59763(14) 0.37151(13) 0.0268(6) Uani 1 1 d . . .
C134 C -0.00196(16) 0.64183(14) 0.42265(14) 0.0309(7) Uani 1 1 d . . .
H49 H 0.0305 0.6404 0.4587 0.037 Uiso 1 1 calc R . .
C135 C -0.06698(16) 0.69066(14) 0.42274(14) 0.0330(7) Uani 1 1 d . . .
H50 H -0.0765 0.7214 0.4587 0.040 Uiso 1 1 calc R . .
C136 C -0.11504(15) 0.69323(14) 0.37162(14) 0.0302(7) Uani 1 1 d . . .
C137 C -0.18481(16) 0.73265(15) 0.35151(15) 0.0347(7) Uani 1 1 d . . .
C138 C -0.23034(17) 0.78321(15) 0.38452(17) 0.0421(8) Uani 1 1 d . . .
H51 H -0.2183 0.7975 0.4263 0.050 Uiso 1 1 calc R . .
C139 C -0.29379(18) 0.81156(16) 0.35374(17) 0.0451(9) Uani 1 1 d . . .
H52 H -0.3260 0.8457 0.3750 0.054 Uiso 1 1 calc R . .
C140 C -0.31143(17) 0.79100(16) 0.29196(18) 0.0450(9) Uani 1 1 d . . .
H53 H -0.3542 0.8128 0.2722 0.054 Uiso 1 1 calc R . .
C141 C -0.26779(16) 0.73955(16) 0.25903(16) 0.0399(8) Uani 1 1 d . . .
H54 H -0.2810 0.7250 0.2174 0.048 Uiso 1 1 calc R . .
C142 C -0.20388(16) 0.70978(15) 0.28895(15) 0.0366(8) Uani 1 1 d . . .
C143 C -0.14606(15) 0.65418(15) 0.26721(14) 0.0313(7) Uani 1 1 d . . .
C144 C -0.13050(15) 0.61051(15) 0.21544(14) 0.0326(7) Uani 1 1 d . . .
H55 H -0.1632 0.6125 0.1796 0.039 Uiso 1 1 calc R . .
C145 C -0.06494(15) 0.56134(14) 0.21449(13) 0.0303(7) Uani 1 1 d . . .
H56 H -0.0552 0.5316 0.1781 0.036 Uiso 1 1 calc R . .
C146 C -0.01688(14) 0.55746(13) 0.26582(13) 0.0257(6) Uani 1 1 d . . .
C147 C -0.03412(15) 0.60199(14) 0.31824(13) 0.0269(6) Uani 1 1 d . . .
C148 C -0.09616(15) 0.64846(14) 0.31870(14) 0.0300(7) Uani 1 1 d . . .
C149 C 0.05917(15) 0.46911(14) 0.37915(12) 0.0253(6) Uani 1 1 d . . .
C150 C 0.06654(14) 0.44954(14) 0.43413(12) 0.0258(6) Uani 1 1 d . . .
H57 H 0.0810 0.4863 0.4686 0.031 Uiso 1 1 calc R . .
C151 C 0.05286(15) 0.37502(14) 0.44005(13) 0.0282(6) Uani 1 1 d . . .
H58 H 0.0600 0.3627 0.4783 0.034 Uiso 1 1 calc R . .
C152 C 0.02945(14) 0.32063(14) 0.39128(12) 0.0246(6) Uani 1 1 d . . .
C153 C 0.01515(14) 0.23876(14) 0.37691(12) 0.0255(6) Uani 1 1 d . . .
C154 C 0.01442(14) 0.18638(14) 0.41265(12) 0.0256(6) Uani 1 1 d . . .
H59 H 0.0229 0.2005 0.4546 0.031 Uiso 1 1 calc R . .
C155 C 0.00091(16) 0.11216(15) 0.38542(14) 0.0349(7) Uani 1 1 d . . .
H60 H 0.0005 0.0757 0.4094 0.042 Uiso 1 1 calc R . .
C156 C -0.01215(15) 0.09022(14) 0.32317(14) 0.0326(7) Uani 1 1 d . . .
H61 H -0.0208 0.0396 0.3055 0.039 Uiso 1 1 calc R . .
C157 C -0.01222(15) 0.14250(14) 0.28856(13) 0.0282(6) Uani 1 1 d . . .
H62 H -0.0219 0.1280 0.2467 0.034 Uiso 1 1 calc R . .
C158 C 0.00170(14) 0.21669(13) 0.31379(12) 0.0240(6) Uani 1 1 d . . .
C159 C 0.00767(14) 0.28272(13) 0.28630(12) 0.0245(6) Uani 1 1 d . . .
C160 C 0.00989(14) 0.29965(14) 0.23179(12) 0.0254(6) Uani 1 1 d . . .
H63 H 0.0011 0.2615 0.1977 0.030 Uiso 1 1 calc R . .
C161 C 0.02527(14) 0.37433(14) 0.22492(12) 0.0257(6) Uani 1 1 d . . .
H64 H 0.0267 0.3846 0.1863 0.031 Uiso 1 1 calc R . .
C162 C 0.03797(14) 0.43087(13) 0.27308(12) 0.0230(6) Uani 1 1 d . . .
C163 C 0.03755(14) 0.41262(13) 0.32938(12) 0.0235(6) Uani 1 1 d . . .
C164 C 0.02216(14) 0.34189(13) 0.33585(12) 0.0227(6) Uani 1 1 d . . .
C165 C 0.15981(15) 0.57113(13) 0.36660(12) 0.0245(6) Uani 1 1 d . . .
C166 C 0.21237(15) 0.60213(13) 0.41626(12) 0.0258(6) Uani 1 1 d . . .
H65 H 0.1970 0.6028 0.4546 0.031 Uiso 1 1 calc R . .
C167 C 0.28938(15) 0.63325(13) 0.41087(13) 0.0255(6) Uani 1 1 d . . .
H66 H 0.3242 0.6549 0.4454 0.031 Uiso 1 1 calc R . .
C168 C 0.31277(15) 0.63174(13) 0.35578(12) 0.0235(6) Uani 1 1 d . . .
C169 C 0.38304(15) 0.65527(13) 0.33006(12) 0.0256(6) Uani 1 1 d . . .
C170 C 0.45434(15) 0.69414(14) 0.35640(13) 0.0301(7) Uani 1 1 d . . .
H67 H 0.4640 0.7092 0.3982 0.036 Uiso 1 1 calc R . .
C171 C 0.50950(17) 0.71016(16) 0.32197(14) 0.0361(7) Uani 1 1 d . . .
H68 H 0.5579 0.7366 0.3400 0.043 Uiso 1 1 calc R . .
C172 C 0.49643(16) 0.68831(16) 0.26016(14) 0.0369(7) Uani 1 1 d . . .
H69 H 0.5363 0.6994 0.2369 0.044 Uiso 1 1 calc R . .
C173 C 0.42541(16) 0.65044(15) 0.23256(13) 0.0322(7) Uani 1 1 d . . .
H70 H 0.4164 0.6361 0.1906 0.039 Uiso 1 1 calc R . .
C174 C 0.36877(15) 0.63424(14) 0.26674(12) 0.0268(6) Uani 1 1 d . . .
C175 C 0.28766(15) 0.59745(13) 0.25109(12) 0.0241(6) Uani 1 1 d . . .
C176 C 0.23642(15) 0.56606(14) 0.20088(12) 0.0267(6) Uani 1 1 d . . .
H71 H 0.2531 0.5640 0.1628 0.032 Uiso 1 1 calc R . .
C177 C 0.15865(15) 0.53668(13) 0.20586(13) 0.0268(6) Uani 1 1 d . . .
H72 H 0.1242 0.5162 0.1709 0.032 Uiso 1 1 calc R . .
C178 C 0.13256(15) 0.53751(13) 0.26051(12) 0.0234(6) Uani 1 1 d . . .
C179 C 0.18585(14) 0.56899(13) 0.31131(12) 0.0222(6) Uani 1 1 d . . .
C180 C 0.25964(15) 0.59770(13) 0.30572(12) 0.0233(6) Uani 1 1 d . . .
C181 C 0.4209(5) 0.4628(2) 0.4169(2) 0.102(2) Uani 1 1 d . . .
C182 C 0.4005(4) 0.4227(2) 0.46505(18) 0.0791(15) Uani 1 1 d . . .
C183 C 0.4727(3) 0.3879(2) 0.48281(17) 0.0679(12) Uani 1 1 d . . .
C184 C 0.5356(4) 0.4049(3) 0.4467(2) 0.0833(17) Uani 1 1 d . . .
C185 C 0.5038(4) 0.4497(2) 0.4080(3) 0.0931(18) Uani 1 1 d . . .
C186 C 0.3639(5) 0.4639(2) 0.3728(2) 0.099(2) Uani 1 1 d . . .
C187 C 0.2852(4) 0.4280(3) 0.3685(2) 0.0923(18) Uani 1 1 d . . .
C188 C 0.2674(3) 0.3909(3) 0.4119(2) 0.0893(16) Uani 1 1 d . . .
C189 C 0.3266(3) 0.3876(3) 0.46205(17) 0.0693(12) Uani 1 1 d . . .
C190 C 0.3223(2) 0.3158(2) 0.47799(16) 0.0555(10) Uani 1 1 d . . .
C191 C 0.3917(2) 0.28326(19) 0.49528(14) 0.0475(9) Uani 1 1 d . . .
C192 C 0.4681(2) 0.3221(2) 0.49731(15) 0.0560(10) Uani 1 1 d . . .
C193 C 0.5254(2) 0.2627(3) 0.47626(18) 0.0721(14) Uani 1 1 d . . .
C194 C 0.5799(3) 0.2775(3) 0.4452(2) 0.0903(17) Uani 1 1 d . . .
C195 C 0.5878(3) 0.3494(3) 0.4304(2) 0.0784(15) Uani 1 1 d . . .
C196 C 0.6111(2) 0.3362(4) 0.3691(3) 0.098(2) Uani 1 1 d . . .
C197 C 0.5823(2) 0.3810(3) 0.3335(2) 0.0679(13) Uani 1 1 d . . .
C198 C 0.5264(4) 0.4383(3) 0.3497(2) 0.094(2) Uani 1 1 d . . .
C199 C 0.4659(4) 0.4421(2) 0.3012(2) 0.0788(15) Uani 1 1 d . . .
C200 C 0.3896(4) 0.4544(2) 0.3101(2) 0.0901(19) Uani 1 1 d . . .
C201 C 0.2617(3) 0.3990(3) 0.3072(2) 0.0875(17) Uani 1 1 d . . .
C202 C 0.2199(2) 0.3340(4) 0.2915(2) 0.0790(15) Uani 1 1 d . . .
C203 C 0.1998(2) 0.2925(4) 0.3357(3) 0.0958(19) Uani 1 1 d . . .
C204 C 0.2234(2) 0.3189(3) 0.3956(2) 0.0787(15) Uani 1 1 d . . .
C205 C 0.2583(3) 0.2743(3) 0.4384(2) 0.0770(13) Uani 1 1 d . . .
C206 C 0.2646(3) 0.2001(3) 0.4175(2) 0.0766(14) Uani 1 1 d . . .
C207 C 0.3347(3) 0.1655(2) 0.43627(18) 0.0607(11) Uani 1 1 d . . .
C208 C 0.3992(2) 0.20562(19) 0.47432(16) 0.0527(10) Uani 1 1 d . . .
C209 C 0.4783(2) 0.1920(2) 0.46277(17) 0.0560(11) Uani 1 1 d . . .
C210 C 0.4903(3) 0.1383(2) 0.4141(2) 0.0694(13) Uani 1 1 d . . .
C211 C 0.5535(3) 0.1554(3) 0.3799(2) 0.0749(15) Uani 1 1 d . . .
C212 C 0.5958(2) 0.2199(3) 0.3952(2) 0.0734(14) Uani 1 1 d . . .
C213 C 0.6160(2) 0.2616(3) 0.3507(3) 0.0927(19) Uani 1 1 d . . .
C214 C 0.5912(2) 0.2334(3) 0.2898(2) 0.0725(13) Uani 1 1 d . . .
C215 C 0.5569(2) 0.2803(3) 0.24869(19) 0.0701(13) Uani 1 1 d . . .
C216 C 0.5507(3) 0.3523(3) 0.2691(2) 0.0704(12) Uani 1 1 d . . .
C217 C 0.4811(3) 0.3873(2) 0.25051(17) 0.0597(11) Uani 1 1 d . . .
C218 C 0.4160(2) 0.34866(19) 0.21287(16) 0.0530(10) Uani 1 1 d . . .
C219 C 0.3372(3) 0.3624(2) 0.22411(17) 0.0593(11) Uani 1 1 d . . .
C220 C 0.3252(3) 0.4162(3) 0.2729(2) 0.0779(15) Uani 1 1 d . . .
C221 C 0.2906(3) 0.2912(3) 0.20961(18) 0.0755(14) Uani 1 1 d . . .
C222 C 0.2357(3) 0.2756(3) 0.2406(2) 0.0889(17) Uani 1 1 d . . .
C223 C 0.2274(2) 0.2037(3) 0.2561(2) 0.0710(14) Uani 1 1 d . . .
C224 C 0.2040(2) 0.2165(4) 0.3174(3) 0.099(2) Uani 1 1 d . . .
C225 C 0.2337(2) 0.1720(3) 0.3543(2) 0.0688(13) Uani 1 1 d . . .
C226 C 0.2885(3) 0.1151(3) 0.3367(2) 0.0867(19) Uani 1 1 d . . .
C227 C 0.3501(3) 0.1114(2) 0.3847(2) 0.0723(14) Uani 1 1 d . . .
C228 C 0.4262(4) 0.09913(19) 0.37608(19) 0.0747(15) Uani 1 1 d . . .
C229 C 0.4513(3) 0.09015(19) 0.3137(2) 0.0768(15) Uani 1 1 d . . .
C230 C 0.5290(3) 0.1256(2) 0.31758(19) 0.0702(13) Uani 1 1 d . . .
C231 C 0.5480(2) 0.1633(3) 0.2740(2) 0.0724(13) Uani 1 1 d . . .
C232 C 0.4867(2) 0.1664(2) 0.22458(16) 0.0558(10) Uani 1 1 d . . .
C233 C 0.4922(2) 0.2391(2) 0.20912(15) 0.0481(9) Uani 1 1 d . . .
C234 C 0.4226(2) 0.27091(17) 0.19147(14) 0.0425(8) Uani 1 1 d . . .
C235 C 0.3464(2) 0.2320(2) 0.18881(14) 0.0465(9) Uani 1 1 d . . .
C236 C 0.3429(2) 0.1657(2) 0.20340(16) 0.0561(10) Uani 1 1 d . . .
C237 C 0.2795(3) 0.1486(2) 0.23958(18) 0.0691(14) Uani 1 1 d . . .
C238 C 0.3121(3) 0.1042(2) 0.2783(2) 0.0785(15) Uani 1 1 d . . .
C239 C 0.3935(4) 0.09174(19) 0.2694(2) 0.0812(16) Uani 1 1 d . . .
C240 C 0.4130(3) 0.13213(18) 0.22165(16) 0.0593(11) Uani 1 1 d . . .
C241 C 0.65678(18) 0.56167(16) 0.29920(16) 0.0442(9) Uani 1 1 d . . .
S3 S 0.64428(6) 0.52838(6) 0.23237(5) 0.0629(3) Uani 1 1 d . . .
S4 S 0.66907(6) 0.59435(5) 0.36594(5) 0.0543(3) Uani 1 1 d . . .
C242 C 0.16110(17) -0.02825(15) 0.33761(14) 0.0372(8) Uani 1 1 d . . .
S5 S 0.14670(6) -0.05097(5) 0.26957(4) 0.0576(3) Uani 1 1 d . . .
S6 S 0.17661(5) -0.00446(5) 0.40518(4) 0.0501(2) Uani 1 1 d . . .
C243 C 0.79853(14) 1.21567(13) 0.34747(12) 0.0216(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C48 1.525(4) . ?
C1 C32 1.529(3) . ?
C1 C16 1.531(3) . ?
C1 C2 1.687(4) . ?
C2 C19 1.518(3) . ?
C2 C3 1.522(4) . ?
C2 C35 1.536(3) . ?
C3 C4 1.373(4) . ?
C3 C17 1.406(3) . ?
C4 C5 1.435(4) . ?
C4 H1 0.9500 . ?
C5 C6 1.384(3) . ?
C5 H2 0.9500 . ?
C6 C18 1.398(4) . ?
C6 C7 1.487(3) . ?
C7 C8 1.378(4) . ?
C7 C12 1.428(4) . ?
C8 C9 1.403(4) . ?
C8 H3 0.9500 . ?
C9 C10 1.399(5) . ?
C9 H4 0.9500 . ?
C10 C11 1.381(4) . ?
C10 H5 0.9500 . ?
C11 C12 1.393(3) . ?
C11 H6 0.9500 . ?
C12 C13 1.482(4) . ?
C13 C14 1.381(4) . ?
C13 C18 1.410(3) . ?
C14 C15 1.432(4) . ?
C14 H7 0.9500 . ?
C15 C16 1.381(3) . ?
C15 H8 0.9500 . ?
C16 C17 1.401(4) . ?
C17 C18 1.376(3) . ?
C19 C20 1.380(4) . ?
C19 C33 1.405(4) . ?
C20 C21 1.428(3) . ?
C20 H9 0.9500 . ?
C21 C22 1.379(4) . ?
C21 H10 0.9500 . ?
C22 C34 1.413(4) . ?
C22 C23 1.481(3) . ?
C23 C24 1.381(3) . ?
C23 C28 1.431(4) . ?
C24 C25 1.385(3) . ?
C24 H11 0.9500 . ?
C25 C26 1.391(4) . ?
C25 H12 0.9500 . ?
C26 C27 1.393(4) . ?
C26 H13 0.9500 . ?
C27 C28 1.387(3) . ?
C27 H14 0.9500 . ?
C28 C29 1.491(3) . ?
C29 C30 1.373(4) . ?
C29 C34 1.404(4) . ?
C30 C31 1.441(3) . ?
C30 H15 0.9500 . ?
C31 C32 1.375(4) . ?
C31 H16 0.9500 . ?
C32 C33 1.406(3) . ?
C33 C34 1.361(3) . ?
C35 C36 1.385(3) . ?
C35 C49 1.390(4) . ?
C36 C37 1.438(3) . ?
C36 H17 0.9500 . ?
C37 C38 1.384(4) . ?
C37 H18 0.9500 . ?
C38 C50 1.407(3) . ?
C38 C39 1.480(4) . ?
C39 C40 1.391(3) . ?
C39 C44 1.429(4) . ?
C40 C41 1.384(4) . ?
C40 H19 0.9500 . ?
C41 C42 1.392(4) . ?
C41 H20 0.9500 . ?
C42 C43 1.395(3) . ?
C42 H21 0.9500 . ?
C43 C44 1.377(4) . ?
C43 H22 0.9500 . ?
C44 C45 1.491(3) . ?
C45 C46 1.387(3) . ?
C45 C50 1.394(4) . ?
C46 C47 1.443(3) . ?
C46 H23 0.9500 . ?
C47 C48 1.375(4) . ?
C47 H24 0.9500 . ?
C48 C49 1.406(3) . ?
C49 C50 1.373(3) . ?
C51 C59 1.386(4) . ?
C51 C52 1.450(4) . ?
C51 C55 1.467(4) . ?
C52 C62 1.387(4) . ?
C52 C53 1.450(4) . ?
C53 C65 1.388(4) . ?
C53 C54 1.435(4) . ?
C54 C68 1.387(4) . ?
C54 C55 1.462(4) . ?
C55 C56 1.384(4) . ?
C56 C57 1.442(4) . ?
C56 C70 1.462(4) . ?
C57 C58 1.387(4) . ?
C57 C80 1.453(4) . ?
C58 C75 1.456(4) 2_575 ?
C58 C59 1.462(4) . ?
C59 C60 1.453(4) . ?
C60 C61 1.387(3) . ?
C60 C76 1.451(4) 2_575 ?
C61 C71 1.453(3) . ?
C61 C62 1.454(4) . ?
C62 C63 1.460(4) . ?
C63 C64 1.389(4) . ?
C63 C72 1.462(4) . ?
C64 C65 1.439(4) . ?
C64 C73 1.454(4) . ?
C65 C66 1.470(4) . ?
C66 C67 1.378(4) . ?
C66 C74 1.449(4) . ?
C67 C68 1.435(4) . ?
C67 C77 1.465(4) . ?
C68 C69 1.471(4) . ?
C69 C70 1.376(4) . ?
C69 C78 1.460(4) . ?
C70 C79 1.441(4) . ?
C71 C78 1.396(4) 2_575 ?
C71 C72 1.445(4) . ?
C72 C79 1.390(4) 2_575 ?
C73 C80 1.385(4) 2_575 ?
C73 C74 1.454(5) . ?
C74 C75 1.388(4) . ?
C75 C58 1.456(4) 2_575 ?
C75 C76 1.459(4) . ?
C76 C77 1.383(4) . ?
C76 C60 1.451(4) 2_575 ?
C77 C78 1.434(4) . ?
C78 C71 1.396(4) 2_575 ?
C79 C72 1.390(4) 2_575 ?
C79 C80 1.451(5) . ?
C80 C73 1.384(4) 2_575 ?
C81 S2 1.532(5) . ?
C81 S1 1.563(5) . ?
C82 C112 1.513(4) . ?
C82 C97 1.526(3) . ?
C82 C128 1.532(3) . ?
C82 C83 1.688(3) . ?
C83 C115 1.518(4) . ?
C83 C99 1.532(3) . ?
C83 C84 1.533(3) . ?
C84 C85 1.383(4) . ?
C84 C98 1.399(3) . ?
C85 C86 1.428(3) . ?
C85 H25 0.9500 . ?
C86 C87 1.382(4) . ?
C86 H26 0.9500 . ?
C87 C243 1.403(4) . ?
C87 C88 1.496(3) . ?
C88 C89 1.377(4) . ?
C88 C93 1.428(4) . ?
C89 C90 1.394(4) . ?
C89 H27 0.9500 . ?
C90 C91 1.403(4) . ?
C90 H28 0.9500 . ?
C91 C92 1.384(4) . ?
C91 H29 0.9500 . ?
C92 C93 1.391(3) . ?
C92 H30 0.9500 . ?
C93 C94 1.484(3) . ?
C94 C95 1.381(4) . ?
C94 C243 1.402(3) . ?
C95 C96 1.446(3) . ?
C95 H31 0.9500 . ?
C96 C97 1.374(3) . ?
C96 H32 0.9500 . ?
C97 C98 1.406(3) . ?
C98 C243 1.371(3) . ?
C99 C100 1.385(3) . ?
C99 C113 1.398(4) . ?
C100 C101 1.445(4) . ?
C100 H33 0.9500 . ?
C101 C102 1.389(4) . ?
C101 H34 0.9500 . ?
C102 C114 1.410(3) . ?
C102 C103 1.481(4) . ?
C103 C104 1.390(3) . ?
C103 C108 1.433(4) . ?
C104 C105 1.377(4) . ?
C104 H35 0.9500 . ?
C105 C106 1.392(4) . ?
C105 H36 0.9500 . ?
C106 C107 1.401(3) . ?
C106 H37 0.9500 . ?
C107 C108 1.379(4) . ?
C107 H38 0.9500 . ?
C108 C109 1.486(3) . ?
C109 C110 1.379(3) . ?
C109 C114 1.395(4) . ?
C110 C111 1.441(4) . ?
C110 H39 0.9500 . ?
C111 C112 1.379(4) . ?
C111 H40 0.9500 . ?
C112 C113 1.404(3) . ?
C113 C114 1.379(4) . ?
C115 C116 1.383(4) . ?
C115 C129 1.406(3) . ?
C116 C117 1.437(3) . ?
C116 H41 0.9500 . ?
C117 C118 1.385(3) . ?
C117 H42 0.9500 . ?
C118 C130 1.403(4) . ?
C118 C119 1.488(3) . ?
C119 C120 1.382(4) . ?
C119 C124 1.425(4) . ?
C120 C121 1.394(3) . ?
C120 H43 0.9500 . ?
C121 C122 1.393(4) . ?
C121 H44 0.9500 . ?
C122 C123 1.386(4) . ?
C122 H45 0.9500 . ?
C123 C124 1.395(3) . ?
C123 H46 0.9500 . ?
C124 C125 1.484(4) . ?
C125 C126 1.374(4) . ?
C125 C130 1.417(3) . ?
C126 C127 1.431(4) . ?
C126 H47 0.9500 . ?
C127 C128 1.375(3) . ?
C127 H48 0.9500 . ?
C128 C129 1.397(4) . ?
C129 C130 1.374(3) . ?
C131 C178 1.520(4) . ?
C131 C162 1.523(3) . ?
C131 C146 1.540(3) . ?
C131 C132 1.697(4) . ?
C132 C133 1.518(4) . ?
C132 C149 1.520(3) . ?
C132 C165 1.520(3) . ?
C133 C134 1.365(4) . ?
C133 C147 1.411(4) . ?
C134 C135 1.442(4) . ?
C134 H49 0.9500 . ?
C135 C136 1.365(4) . ?
C135 H50 0.9500 . ?
C136 C148 1.420(4) . ?
C136 C137 1.478(4) . ?
C137 C138 1.400(5) . ?
C137 C142 1.427(5) . ?
C138 C139 1.388(4) . ?
C138 H51 0.9500 . ?
C139 C140 1.404(5) . ?
C139 H52 0.9500 . ?
C140 C141 1.389(5) . ?
C140 H53 0.9500 . ?
C141 C142 1.397(4) . ?
C141 H54 0.9500 . ?
C142 C143 1.498(4) . ?
C143 C144 1.372(4) . ?
C143 C148 1.401(4) . ?
C144 C145 1.453(4) . ?
C144 H55 0.9500 . ?
C145 C146 1.374(3) . ?
C145 H56 0.9500 . ?
C146 C147 1.400(4) . ?
C147 C148 1.374(4) . ?
C149 C150 1.380(4) . ?
C149 C163 1.409(4) . ?
C150 C151 1.425(3) . ?
C150 H57 0.9500 . ?
C151 C152 1.376(4) . ?
C151 H58 0.9500 . ?
C152 C164 1.404(4) . ?
C152 C153 1.495(3) . ?
C153 C154 1.387(3) . ?
C153 C158 1.431(4) . ?
C154 C155 1.400(4) . ?
C154 H59 0.9500 . ?
C155 C156 1.412(4) . ?
C155 H60 0.9500 . ?
C156 C157 1.366(4) . ?
C156 H61 0.9500 . ?
C157 C158 1.390(3) . ?
C157 H62 0.9500 . ?
C158 C159 1.485(3) . ?
C159 C160 1.359(4) . ?
C159 C164 1.423(4) . ?
C160 C161 1.439(3) . ?
C160 H63 0.9500 . ?
C161 C162 1.371(4) . ?
C161 H64 0.9500 . ?
C162 C163 1.406(4) . ?
C163 C164 1.365(3) . ?
C165 C166 1.389(3) . ?
C165 C179 1.394(4) . ?
C166 C167 1.434(4) . ?
C166 H65 0.9500 . ?
C167 C168 1.373(4) . ?
C167 H66 0.9500 . ?
C168 C180 1.414(3) . ?
C168 C169 1.477(4) . ?
C169 C170 1.398(3) . ?
C169 C174 1.435(4) . ?
C170 C171 1.354(4) . ?
C170 H67 0.9500 . ?
C171 C172 1.402(4) . ?
C171 H68 0.9500 . ?
C172 C173 1.395(3) . ?
C172 H69 0.9500 . ?
C173 C174 1.370(4) . ?
C173 H70 0.9500 . ?
C174 C175 1.487(3) . ?
C175 C176 1.387(3) . ?
C175 C180 1.399(4) . ?
C176 C177 1.432(4) . ?
C176 H71 0.9500 . ?
C177 C178 1.384(4) . ?
C177 H72 0.9500 . ?
C178 C179 1.415(3) . ?
C179 C180 1.369(4) . ?
C181 C186 1.324(7) . ?
C181 C185 1.458(8) . ?
C181 C182 1.514(7) . ?
C182 C189 1.378(6) . ?
C182 C183 1.449(6) . ?
C183 C192 1.324(5) . ?
C183 C184 1.487(7) . ?
C184 C195 1.400(7) . ?
C184 C185 1.404(7) . ?
C185 C198 1.423(7) . ?
C186 C187 1.453(8) . ?
C186 C200 1.542(8) . ?
C187 C188 1.373(7) . ?
C187 C201 1.426(7) . ?
C188 C189 1.453(6) . ?
C188 C204 1.468(7) . ?
C189 C190 1.445(5) . ?
C190 C191 1.385(5) . ?
C190 C205 1.435(5) . ?
C191 C208 1.442(5) . ?
C191 C192 1.450(5) . ?
C192 C193 1.532(6) . ?
C193 C194 1.286(7) . ?
C193 C209 1.473(6) . ?
C194 C195 1.439(7) . ?
C194 C212 1.474(7) . ?
C195 C196 1.494(8) . ?
C196 C197 1.337(6) . ?
C196 C213 1.375(7) . ?
C197 C198 1.465(7) . ?
C197 C216 1.515(6) . ?
C198 C199 1.442(6) . ?
C199 C200 1.347(7) . ?
C199 C217 1.454(6) . ?
C200 C220 1.391(7) . ?
C201 C202 1.345(7) . ?
C201 C220 1.466(7) . ?
C202 C203 1.452(7) . ?
C202 C222 1.497(7) . ?
C203 C204 1.391(7) . ?
C203 C224 1.397(7) . ?
C204 C205 1.485(6) . ?
C205 C206 1.379(7) . ?
C206 C207 1.423(6) . ?
C206 C225 1.486(6) . ?
C207 C208 1.415(5) . ?
C207 C227 1.461(6) . ?
C208 C209 1.413(5) . ?
C209 C210 1.395(6) . ?
C210 C228 1.402(6) . ?
C210 C211 1.460(7) . ?
C211 C212 1.340(6) . ?
C211 C230 1.453(6) . ?
C212 C213 1.460(7) . ?
C213 C214 1.418(7) . ?
C214 C231 1.434(6) . ?
C214 C215 1.484(6) . ?
C215 C216 1.339(6) . ?
C215 C233 1.441(5) . ?
C216 C217 1.420(6) . ?
C217 C218 1.408(5) . ?
C218 C219 1.405(6) . ?
C218 C234 1.444(5) . ?
C219 C220 1.397(6) . ?
C219 C221 1.477(6) . ?
C221 C222 1.293(6) . ?
C221 C235 1.512(6) . ?
C222 C223 1.448(7) . ?
C223 C237 1.392(6) . ?
C223 C224 1.494(7) . ?
C224 C225 1.360(6) . ?
C225 C226 1.454(7) . ?
C226 C238 1.432(7) . ?
C226 C227 1.445(6) . ?
C227 C228 1.342(6) . ?
C228 C229 1.531(7) . ?
C229 C239 1.338(5) . ?
C229 C230 1.436(6) . ?
C230 C231 1.389(6) . ?
C231 C232 1.462(5) . ?
C232 C240 1.369(5) . ?
C232 C233 1.458(5) . ?
C233 C234 1.383(5) . ?
C234 C235 1.446(4) . ?
C235 C236 1.333(5) . ?
C236 C240 1.410(5) . ?
C236 C237 1.494(6) . ?
C237 C238 1.402(6) . ?
C238 C239 1.432(7) . ?
C239 C240 1.505(6) . ?
C241 S4 1.538(4) . ?
C241 S3 1.543(4) . ?
C242 S6 1.533(3) . ?
C242 S5 1.541(3) . ?

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
C48 C1 C32 114.9(2) . . ?
C48 C1 C16 112.89(19) . . ?
C32 C1 C16 116.09(18) . . ?
C48 C1 C2 104.16(17) . . ?
C32 C1 C2 103.59(18) . . ?
C16 C1 C2 103.2(2) . . ?
C19 C2 C3 114.3(2) . . ?
C19 C2 C35 116.34(18) . . ?
C3 C2 C35 113.66(19) . . ?
C19 C2 C1 103.61(18) . . ?
C3 C2 C1 104.02(18) . . ?
C35 C2 C1 102.7(2) . . ?
C4 C3 C17 118.0(2) . . ?
C4 C3 C2 134.7(2) . . ?
C17 C3 C2 107.3(2) . . ?
C3 C4 C5 121.2(2) . . ?
C3 C4 H1 119.4 . . ?
C5 C4 H1 119.4 . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H2 119.9 . . ?
C4 C5 H2 119.9 . . ?
C5 C6 C18 117.5(2) . . ?
C5 C6 C7 138.5(3) . . ?
C18 C6 C7 103.9(2) . . ?
C8 C7 C12 120.6(2) . . ?
C8 C7 C6 131.3(3) . . ?
C12 C7 C6 108.1(3) . . ?
C7 C8 C9 118.7(3) . . ?
C7 C8 H3 120.6 . . ?
C9 C8 H3 120.6 . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H4 119.6 . . ?
C8 C9 H4 119.6 . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H5 119.8 . . ?
C9 C10 H5 119.8 . . ?
C10 C11 C12 119.6(3) . . ?
C10 C11 H6 120.2 . . ?
C12 C11 H6 120.2 . . ?
C11 C12 C7 119.8(3) . . ?
C11 C12 C13 131.1(3) . . ?
C7 C12 C13 109.1(2) . . ?
C14 C13 C18 116.7(2) . . ?
C14 C13 C12 140.0(2) . . ?
C18 C13 C12 103.3(2) . . ?
C13 C14 C15 121.6(2) . . ?
C13 C14 H7 119.2 . . ?
C15 C14 H7 119.2 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H8 119.8 . . ?
C14 C15 H8 119.8 . . ?
C15 C16 C17 117.9(2) . . ?
C15 C16 C1 134.3(3) . . ?
C17 C16 C1 107.5(2) . . ?
C18 C17 C16 121.4(2) . . ?
C18 C17 C3 120.6(3) . . ?
C16 C17 C3 117.9(2) . . ?
C17 C18 C6 122.4(2) . . ?
C17 C18 C13 122.0(3) . . ?
C6 C18 C13 115.5(2) . . ?
C20 C19 C33 117.8(2) . . ?
C20 C19 C2 134.4(2) . . ?
C33 C19 C2 107.7(2) . . ?
C19 C20 C21 121.1(2) . . ?
C19 C20 H9 119.4 . . ?
C21 C20 H9 119.4 . . ?
C22 C21 C20 120.4(2) . . ?
C22 C21 H10 119.8 . . ?
C20 C21 H10 119.8 . . ?
C21 C22 C34 117.3(2) . . ?
C21 C22 C23 138.4(2) . . ?
C34 C22 C23 104.3(2) . . ?
C24 C23 C28 120.5(2) . . ?
C24 C23 C22 131.1(3) . . ?
C28 C23 C22 108.5(2) . . ?
C23 C24 C25 119.6(3) . . ?
C23 C24 H11 120.2 . . ?
C25 C24 H11 120.2 . . ?
C24 C25 C26 120.2(2) . . ?
C24 C25 H12 119.9 . . ?
C26 C25 H12 119.9 . . ?
C25 C26 C27 121.1(2) . . ?
C25 C26 H13 119.4 . . ?
C27 C26 H13 119.4 . . ?
C28 C27 C26 119.4(3) . . ?
C28 C27 H14 120.3 . . ?
C26 C27 H14 120.3 . . ?
C27 C28 C23 119.2(2) . . ?
C27 C28 C29 132.3(2) . . ?
C23 C28 C29 108.5(2) . . ?
C30 C29 C34 116.9(2) . . ?
C30 C29 C28 139.2(2) . . ?
C34 C29 C28 104.0(2) . . ?
C29 C30 C31 120.6(2) . . ?
C29 C30 H15 119.7 . . ?
C31 C30 H15 119.7 . . ?
C32 C31 C30 121.2(2) . . ?
C32 C31 H16 119.4 . . ?
C30 C31 H16 119.4 . . ?
C31 C32 C33 117.2(2) . . ?
C31 C32 C1 135.6(2) . . ?
C33 C32 C1 107.2(2) . . ?
C34 C33 C19 121.0(2) . . ?
C34 C33 C32 121.3(2) . . ?
C19 C33 C32 117.7(2) . . ?
C33 C34 C29 122.8(2) . . ?
C33 C34 C22 122.3(2) . . ?
C29 C34 C22 114.8(2) . . ?
C36 C35 C49 118.0(2) . . ?
C36 C35 C2 134.1(3) . . ?
C49 C35 C2 107.9(2) . . ?
C35 C36 C37 120.4(3) . . ?
C35 C36 H17 119.8 . . ?
C37 C36 H17 119.8 . . ?
C38 C37 C36 121.0(2) . . ?
C38 C37 H18 119.5 . . ?
C36 C37 H18 119.5 . . ?
C37 C38 C50 116.8(2) . . ?
C37 C38 C39 139.0(2) . . ?
C50 C38 C39 104.2(2) . . ?
C40 C39 C44 119.4(3) . . ?
C40 C39 C38 132.1(3) . . ?
C44 C39 C38 108.6(2) . . ?
C41 C40 C39 119.2(3) . . ?
C41 C40 H19 120.4 . . ?
C39 C40 H19 120.4 . . ?
C40 C41 C42 121.2(2) . . ?
C40 C41 H20 119.4 . . ?
C42 C41 H20 119.4 . . ?
C41 C42 C43 120.5(3) . . ?
C41 C42 H21 119.7 . . ?
C43 C42 H21 119.7 . . ?
C44 C43 C42 118.9(3) . . ?
C44 C43 H22 120.6 . . ?
C42 C43 H22 120.6 . . ?
C43 C44 C39 120.9(2) . . ?
C43 C44 C45 131.2(2) . . ?
C39 C44 C45 107.9(2) . . ?
C46 C45 C50 117.9(2) . . ?
C46 C45 C44 137.7(3) . . ?
C50 C45 C44 104.4(2) . . ?
C45 C46 C47 119.6(3) . . ?
C45 C46 H23 120.2 . . ?
C47 C46 H23 120.2 . . ?
C48 C47 C46 121.1(2) . . ?
C48 C47 H24 119.4 . . ?
C46 C47 H24 119.4 . . ?
C47 C48 C49 118.2(2) . . ?
C47 C48 C1 134.8(2) . . ?
C49 C48 C1 107.0(2) . . ?
C50 C49 C35 121.4(2) . . ?
C50 C49 C48 120.5(3) . . ?
C35 C49 C48 118.1(2) . . ?
C49 C50 C45 122.7(2) . . ?
C49 C50 C38 122.4(3) . . ?
C45 C50 C38 114.8(2) . . ?
C59 C51 C52 120.3(3) . . ?
C59 C51 C55 119.6(2) . . ?
C52 C51 C55 107.8(3) . . ?
C62 C52 C51 119.5(3) . . ?
C62 C52 C53 120.7(3) . . ?
C51 C52 C53 108.0(3) . . ?
C65 C53 C54 120.5(3) . . ?
C65 C53 C52 118.9(3) . . ?
C54 C53 C52 108.8(3) . . ?
C68 C54 C53 120.2(3) . . ?
C68 C54 C55 120.0(2) . . ?
C53 C54 C55 108.1(3) . . ?
C56 C55 C54 120.8(3) . . ?
C56 C55 C51 119.7(3) . . ?
C54 C55 C51 107.3(2) . . ?
C55 C56 C57 120.6(3) . . ?
C55 C56 C70 119.4(3) . . ?
C57 C56 C70 107.9(2) . . ?
C58 C57 C56 120.2(3) . . ?
C58 C57 C80 119.5(3) . . ?
C56 C57 C80 108.3(3) . . ?
C57 C58 C75 120.1(2) . 2_575 ?
C57 C58 C59 119.7(3) . . ?
C75 C58 C59 108.1(3) 2_575 . ?
C51 C59 C60 120.3(2) . . ?
C51 C59 C58 120.1(3) . . ?
C60 C59 C58 107.5(3) . . ?
C61 C60 C76 119.7(2) . 2_575 ?
C61 C60 C59 119.4(3) . . ?
C76 C60 C59 108.6(2) 2_575 . ?
C60 C61 C71 120.0(2) . . ?
C60 C61 C62 120.2(3) . . ?
C71 C61 C62 108.2(2) . . ?
C52 C62 C61 120.3(2) . . ?
C52 C62 C63 119.7(3) . . ?
C61 C62 C63 107.3(2) . . ?
C64 C63 C62 119.6(3) . . ?
C64 C63 C72 120.0(3) . . ?
C62 C63 C72 108.4(3) . . ?
C63 C64 C65 120.0(3) . . ?
C63 C64 C73 119.5(3) . . ?
C65 C64 C73 108.8(3) . . ?
C53 C65 C64 121.1(3) . . ?
C53 C65 C66 118.9(3) . . ?
C64 C65 C66 107.7(3) . . ?
C67 C66 C74 120.5(2) . . ?
C67 C66 C65 119.9(3) . . ?
C74 C66 C65 107.6(3) . . ?
C66 C67 C68 120.3(3) . . ?
C66 C67 C77 120.0(3) . . ?
C68 C67 C77 107.9(2) . . ?
C54 C68 C67 120.1(3) . . ?
C54 C68 C69 118.9(3) . . ?
C67 C68 C69 108.2(2) . . ?
C70 C69 C78 120.5(2) . . ?
C70 C69 C68 120.9(3) . . ?
C78 C69 C68 107.2(2) . . ?
C69 C70 C79 120.4(2) . . ?
C69 C70 C56 120.0(3) . . ?
C79 C70 C56 107.7(3) . . ?
C78 C71 C72 120.3(2) 2_575 . ?
C78 C71 C61 119.4(2) 2_575 . ?
C72 C71 C61 108.7(2) . . ?
C79 C72 C71 120.1(2) 2_575 . ?
C79 C72 C63 119.9(3) 2_575 . ?
C71 C72 C63 107.3(2) . . ?
C80 C73 C64 120.7(3) 2_575 . ?
C80 C73 C74 119.9(2) 2_575 . ?
C64 C73 C74 107.5(3) . . ?
C75 C74 C66 120.0(3) . . ?
C75 C74 C73 119.7(3) . . ?
C66 C74 C73 108.4(2) . . ?
C74 C75 C58 120.2(3) . 2_575 ?
C74 C75 C76 119.7(3) . . ?
C58 C75 C76 107.8(2) 2_575 . ?
C77 C76 C60 120.5(2) . 2_575 ?
C77 C76 C75 120.3(2) . . ?
C60 C76 C75 107.9(3) 2_575 . ?
C76 C77 C78 119.8(2) . . ?
C76 C77 C67 119.5(3) . . ?
C78 C77 C67 108.4(2) . . ?
C71 C78 C77 120.6(2) 2_575 . ?
C71 C78 C69 118.8(3) 2_575 . ?
C77 C78 C69 108.2(2) . . ?
C72 C79 C70 119.8(3) 2_575 . ?
C72 C79 C80 120.0(3) 2_575 . ?
C70 C79 C80 108.6(2) . . ?
C73 C80 C79 119.9(2) 2_575 . ?
C73 C80 C57 120.6(3) 2_575 . ?
C79 C80 C57 107.6(3) . . ?
S2 C81 S1 178.8(2) . . ?
C112 C82 C97 114.5(2) . . ?
C112 C82 C128 113.12(19) . . ?
C97 C82 C128 116.17(18) . . ?
C112 C82 C83 104.24(17) . . ?
C97 C82 C83 103.71(18) . . ?
C128 C82 C83 103.1(2) . . ?
C115 C83 C99 114.57(19) . . ?
C115 C83 C84 114.5(2) . . ?
C99 C83 C84 115.62(18) . . ?
C115 C83 C82 103.88(17) . . ?
C99 C83 C82 102.8(2) . . ?
C84 C83 C82 103.21(18) . . ?
C85 C84 C98 117.6(2) . . ?
C85 C84 C83 134.9(2) . . ?
C98 C84 C83 107.5(2) . . ?
C84 C85 C86 120.9(2) . . ?
C84 C85 H25 119.6 . . ?
C86 C85 H25 119.5 . . ?
C87 C86 C85 120.9(2) . . ?
C87 C86 H26 119.5 . . ?
C85 C86 H26 119.5 . . ?
C86 C87 C243 117.0(2) . . ?
C86 C87 C88 139.2(2) . . ?
C243 C87 C88 103.8(2) . . ?
C89 C88 C93 119.8(2) . . ?
C89 C88 C87 131.9(3) . . ?
C93 C88 C87 108.3(2) . . ?
C88 C89 C90 120.2(3) . . ?
C88 C89 H27 119.9 . . ?
C90 C89 H27 119.9 . . ?
C89 C90 C91 119.7(3) . . ?
C89 C90 H28 120.1 . . ?
C91 C90 H28 120.1 . . ?
C92 C91 C90 121.1(3) . . ?
C92 C91 H29 119.5 . . ?
C90 C91 H29 119.5 . . ?
C91 C92 C93 119.2(3) . . ?
C91 C92 H30 120.4 . . ?
C93 C92 H30 120.4 . . ?
C92 C93 C88 120.0(2) . . ?
C92 C93 C94 131.4(3) . . ?
C88 C93 C94 108.5(2) . . ?
C95 C94 C243 117.4(2) . . ?
C95 C94 C93 138.3(2) . . ?
C243 C94 C93 104.2(2) . . ?
C94 C95 C96 120.3(2) . . ?
C94 C95 H31 119.8 . . ?
C96 C95 H31 119.8 . . ?
C97 C96 C95 120.6(2) . . ?
C97 C96 H32 119.7 . . ?
C95 C96 H32 119.7 . . ?
C96 C97 C98 118.3(2) . . ?
C96 C97 C82 134.4(2) . . ?
C98 C97 C82 107.3(2) . . ?
C243 C98 C84 121.4(2) . . ?
C243 C98 C97 120.7(2) . . ?
C84 C98 C97 118.0(2) . . ?
C100 C99 C113 117.5(2) . . ?
C100 C99 C83 135.0(3) . . ?
C113 C99 C83 107.5(2) . . ?
C99 C100 C101 120.8(3) . . ?
C99 C100 H33 119.6 . . ?
C101 C100 H33 119.6 . . ?
C102 C101 C100 120.9(2) . . ?
C102 C101 H34 119.5 . . ?
C100 C101 H34 119.5 . . ?
C101 C102 C114 116.8(2) . . ?
C101 C102 C103 139.6(2) . . ?
C114 C102 C103 103.7(2) . . ?
C104 C103 C108 119.2(3) . . ?
C104 C103 C102 131.7(3) . . ?
C108 C103 C102 109.0(2) . . ?
C105 C104 C103 119.4(3) . . ?
C105 C104 H35 120.3 . . ?
C103 C104 H35 120.3 . . ?
C104 C105 C106 121.3(2) . . ?
C104 C105 H36 119.4 . . ?
C106 C105 H36 119.4 . . ?
C105 C106 C107 120.7(3) . . ?
C105 C106 H37 119.6 . . ?
C107 C106 H37 119.6 . . ?
C108 C107 C106 118.3(3) . . ?
C108 C107 H38 120.8 . . ?
C106 C107 H38 120.8 . . ?
C107 C108 C103 121.0(2) . . ?
C107 C108 C109 131.3(3) . . ?
C103 C108 C109 107.6(2) . . ?
C110 C109 C114 117.6(2) . . ?
C110 C109 C108 137.7(3) . . ?
C114 C109 C108 104.7(2) . . ?
C109 C110 C111 120.3(3) . . ?
C109 C110 H39 119.9 . . ?
C111 C110 H39 119.9 . . ?
C112 C111 C110 120.7(2) . . ?
C112 C111 H40 119.7 . . ?
C110 C111 H40 119.7 . . ?
C111 C112 C113 118.5(2) . . ?
C111 C112 C82 134.3(2) . . ?
C113 C112 C82 107.2(2) . . ?
C114 C113 C99 121.9(2) . . ?
C114 C113 C112 120.0(3) . . ?
C99 C113 C112 118.1(2) . . ?
C113 C114 C109 122.9(2) . . ?
C113 C114 C102 122.1(3) . . ?
C109 C114 C102 115.0(2) . . ?
C116 C115 C129 117.2(2) . . ?
C116 C115 C83 135.3(2) . . ?
C129 C115 C83 107.5(2) . . ?
C115 C116 C117 121.6(2) . . ?
C115 C116 H41 119.2 . . ?
C117 C116 H41 119.2 . . ?
C118 C117 C116 120.4(3) . . ?
C118 C117 H42 119.8 . . ?
C116 C117 H42 119.8 . . ?
C117 C118 C130 116.8(2) . . ?
C117 C118 C119 138.8(3) . . ?
C130 C118 C119 104.3(2) . . ?
C120 C119 C124 120.4(2) . . ?
C120 C119 C118 131.5(3) . . ?
C124 C119 C118 108.1(2) . . ?
C119 C120 C121 119.0(3) . . ?
C119 C120 H43 120.5 . . ?
C121 C120 H43 120.5 . . ?
C122 C121 C120 120.7(3) . . ?
C122 C121 H44 119.6 . . ?
C120 C121 H44 119.6 . . ?
C123 C122 C121 121.1(3) . . ?
C123 C122 H45 119.4 . . ?
C121 C122 H45 119.4 . . ?
C122 C123 C124 118.8(3) . . ?
C122 C123 H46 120.6 . . ?
C124 C123 H46 120.6 . . ?
C123 C124 C119 120.0(3) . . ?
C123 C124 C125 130.7(3) . . ?
C119 C124 C125 109.3(2) . . ?
C126 C125 C130 116.9(2) . . ?
C126 C125 C124 139.7(2) . . ?
C130 C125 C124 103.4(2) . . ?
C125 C126 C127 121.0(2) . . ?
C125 C126 H47 119.5 . . ?
C127 C126 H47 119.5 . . ?
C128 C127 C126 121.0(3) . . ?
C128 C127 H48 119.5 . . ?
C126 C127 H48 119.5 . . ?
C127 C128 C129 118.0(2) . . ?
C127 C128 C82 134.3(3) . . ?
C129 C128 C82 107.6(2) . . ?
C130 C129 C128 121.1(2) . . ?
C130 C129 C115 121.0(3) . . ?
C128 C129 C115 117.9(2) . . ?
C129 C130 C118 123.0(2) . . ?
C129 C130 C125 122.0(3) . . ?
C118 C130 C125 114.9(2) . . ?
C178 C131 C162 116.1(2) . . ?
C178 C131 C146 114.5(2) . . ?
C162 C131 C146 114.05(19) . . ?
C178 C131 C132 103.66(18) . . ?
C162 C131 C132 103.26(19) . . ?
C146 C131 C132 103.0(2) . . ?
C133 C132 C149 114.2(2) . . ?
C133 C132 C165 113.4(2) . . ?
C149 C132 C165 116.27(19) . . ?
C133 C132 C131 103.96(19) . . ?
C149 C132 C131 103.67(19) . . ?
C165 C132 C131 103.2(2) . . ?
C134 C133 C147 118.4(2) . . ?
C134 C133 C132 134.1(2) . . ?
C147 C133 C132 107.4(2) . . ?
C133 C134 C135 121.0(3) . . ?
C133 C134 H49 119.5 . . ?
C135 C134 H49 119.5 . . ?
C136 C135 C134 120.7(3) . . ?
C136 C135 H50 119.7 . . ?
C134 C135 H50 119.7 . . ?
C135 C136 C148 117.3(2) . . ?
C135 C136 C137 138.9(3) . . ?
C148 C136 C137 103.7(2) . . ?
C138 C137 C142 121.5(3) . . ?
C138 C137 C136 129.6(3) . . ?
C142 C137 C136 108.9(3) . . ?
C139 C138 C137 117.3(3) . . ?
C139 C138 H51 121.4 . . ?
C137 C138 H51 121.4 . . ?
C138 C139 C140 121.5(3) . . ?
C138 C139 H52 119.2 . . ?
C140 C139 H52 119.2 . . ?
C141 C140 C139 121.6(3) . . ?
C141 C140 H53 119.2 . . ?
C139 C140 H53 119.2 . . ?
C140 C141 C142 118.1(3) . . ?
C140 C141 H54 121.0 . . ?
C142 C141 H54 121.0 . . ?
C141 C142 C137 120.0(3) . . ?
C141 C142 C143 131.4(3) . . ?
C137 C142 C143 108.5(2) . . ?
C144 C143 C148 116.8(2) . . ?
C144 C143 C142 139.7(3) . . ?
C148 C143 C142 103.6(3) . . ?
C143 C144 C145 121.2(2) . . ?
C143 C144 H55 119.4 . . ?
C145 C144 H55 119.4 . . ?
C146 C145 C144 120.5(3) . . ?
C146 C145 H56 119.8 . . ?
C144 C145 H56 119.8 . . ?
C145 C146 C147 117.5(2) . . ?
C145 C146 C131 135.2(3) . . ?
C147 C146 C131 107.4(2) . . ?
C148 C147 C146 121.7(2) . . ?
C148 C147 C133 120.2(3) . . ?
C146 C147 C133 118.2(2) . . ?
C147 C148 C143 122.4(3) . . ?
C147 C148 C136 122.3(3) . . ?
C143 C148 C136 115.2(2) . . ?
C150 C149 C163 117.4(2) . . ?
C150 C149 C132 134.9(2) . . ?
C163 C149 C132 107.6(2) . . ?
C149 C150 C151 121.1(3) . . ?
C149 C150 H57 119.5 . . ?
C151 C150 H57 119.5 . . ?
C152 C151 C150 121.1(3) . . ?
C152 C151 H58 119.4 . . ?
C150 C151 H58 119.4 . . ?
C151 C152 C164 116.8(2) . . ?
C151 C152 C153 138.6(2) . . ?
C164 C152 C153 104.3(2) . . ?
C154 C153 C158 120.2(2) . . ?
C154 C153 C152 131.9(3) . . ?
C158 C153 C152 108.0(2) . . ?
C153 C154 C155 118.4(3) . . ?
C153 C154 H59 120.8 . . ?
C155 C154 H59 120.8 . . ?
C154 C155 C156 121.6(2) . . ?
C154 C155 H60 119.2 . . ?
C156 C155 H60 119.2 . . ?
C157 C156 C155 119.4(3) . . ?
C157 C156 H61 120.3 . . ?
C155 C156 H61 120.3 . . ?
C156 C157 C158 120.9(3) . . ?
C156 C157 H62 119.6 . . ?
C158 C157 H62 119.6 . . ?
C157 C158 C153 119.6(2) . . ?
C157 C158 C159 131.1(3) . . ?
C153 C158 C159 109.3(2) . . ?
C160 C159 C164 117.0(2) . . ?
C160 C159 C158 139.2(3) . . ?
C164 C159 C158 103.5(2) . . ?
C159 C160 C161 121.1(2) . . ?
C159 C160 H63 119.4 . . ?
C161 C160 H63 119.4 . . ?
C162 C161 C160 121.2(3) . . ?
C162 C161 H64 119.4 . . ?
C160 C161 H64 119.4 . . ?
C161 C162 C163 117.3(2) . . ?
C161 C162 C131 134.9(2) . . ?
C163 C162 C131 107.7(2) . . ?
C164 C163 C162 121.4(2) . . ?
C164 C163 C149 120.9(2) . . ?
C162 C163 C149 117.5(2) . . ?
C163 C164 C152 122.7(2) . . ?
C163 C164 C159 121.9(2) . . ?
C152 C164 C159 114.9(2) . . ?
C166 C165 C179 117.4(2) . . ?
C166 C165 C132 134.5(3) . . ?
C179 C165 C132 108.0(2) . . ?
C165 C166 C167 121.3(3) . . ?
C165 C166 H65 119.3 . . ?
C167 C166 H65 119.3 . . ?
C168 C167 C166 119.9(2) . . ?
C168 C167 H66 120.0 . . ?
C166 C167 H66 120.0 . . ?
C167 C168 C180 118.0(2) . . ?
C167 C168 C169 138.2(2) . . ?
C180 C168 C169 103.7(2) . . ?
C170 C169 C174 119.4(3) . . ?
C170 C169 C168 131.5(3) . . ?
C174 C169 C168 109.1(2) . . ?
C171 C170 C169 119.7(3) . . ?
C171 C170 H67 120.2 . . ?
C169 C170 H67 120.2 . . ?
C170 C171 C172 121.1(3) . . ?
C170 C171 H68 119.5 . . ?
C172 C171 H68 119.5 . . ?
C173 C172 C171 120.6(3) . . ?
C173 C172 H69 119.7 . . ?
C171 C172 H69 119.7 . . ?
C174 C173 C172 119.1(3) . . ?
C174 C173 H70 120.5 . . ?
C172 C173 H70 120.5 . . ?
C173 C174 C169 120.2(2) . . ?
C173 C174 C175 131.9(3) . . ?
C169 C174 C175 107.8(2) . . ?
C176 C175 C180 116.6(2) . . ?
C176 C175 C174 139.0(3) . . ?
C180 C175 C174 104.4(2) . . ?
C175 C176 C177 120.7(3) . . ?
C175 C176 H71 119.7 . . ?
C177 C176 H71 119.7 . . ?
C178 C177 C176 121.5(2) . . ?
C178 C177 H72 119.3 . . ?
C176 C177 H72 119.3 . . ?
C177 C178 C179 117.2(2) . . ?
C177 C178 C131 135.5(2) . . ?
C179 C178 C131 107.3(2) . . ?
C180 C179 C165 121.7(2) . . ?
C180 C179 C178 120.6(3) . . ?
C165 C179 C178 117.7(2) . . ?
C179 C180 C175 123.5(2) . . ?
C179 C180 C168 121.6(3) . . ?
C175 C180 C168 115.0(2) . . ?
C186 C181 C185 123.0(6) . . ?
C186 C181 C182 116.8(6) . . ?
C185 C181 C182 107.7(5) . . ?
C189 C182 C183 120.8(4) . . ?
C189 C182 C181 121.3(5) . . ?
C183 C182 C181 105.5(5) . . ?
C192 C183 C182 120.0(4) . . ?
C192 C183 C184 119.4(5) . . ?
C182 C183 C184 109.0(4) . . ?
C195 C184 C185 123.0(5) . . ?
C195 C184 C183 117.0(4) . . ?
C185 C184 C183 108.4(6) . . ?
C184 C185 C198 118.2(6) . . ?
C184 C185 C181 109.5(6) . . ?
C198 C185 C181 119.9(6) . . ?
C181 C186 C187 123.3(6) . . ?
C181 C186 C200 116.8(7) . . ?
C187 C186 C200 108.6(5) . . ?
C188 C187 C201 122.0(6) . . ?
C188 C187 C186 119.6(5) . . ?
C201 C187 C186 106.5(6) . . ?
C187 C188 C189 120.4(6) . . ?
C187 C188 C204 119.9(5) . . ?
C189 C188 C204 107.3(4) . . ?
C182 C189 C190 118.7(4) . . ?
C182 C189 C188 118.5(5) . . ?
C190 C189 C188 110.4(4) . . ?
C191 C190 C205 121.4(4) . . ?
C191 C190 C189 120.0(4) . . ?
C205 C190 C189 106.3(4) . . ?
C190 C191 C208 119.4(3) . . ?
C190 C191 C192 119.3(3) . . ?
C208 C191 C192 109.3(3) . . ?
C183 C192 C191 121.2(4) . . ?
C183 C192 C193 121.1(4) . . ?
C191 C192 C193 105.6(3) . . ?
C194 C193 C209 122.4(5) . . ?
C194 C193 C192 119.5(5) . . ?
C209 C193 C192 106.5(4) . . ?
C193 C194 C195 120.5(6) . . ?
C193 C194 C212 117.5(5) . . ?
C195 C194 C212 110.6(5) . . ?
C184 C195 C194 122.5(5) . . ?
C184 C195 C196 119.3(5) . . ?
C194 C195 C196 105.5(5) . . ?
C197 C196 C213 123.6(6) . . ?
C197 C196 C195 116.8(6) . . ?
C213 C196 C195 108.0(5) . . ?
C196 C197 C198 124.2(5) . . ?
C196 C197 C216 121.7(5) . . ?
C198 C197 C216 101.1(4) . . ?
C185 C198 C199 118.1(6) . . ?
C185 C198 C197 118.4(5) . . ?
C199 C198 C197 111.9(4) . . ?
C200 C199 C198 121.4(5) . . ?
C200 C199 C217 118.5(5) . . ?
C198 C199 C217 108.2(5) . . ?
C199 C200 C220 122.4(5) . . ?
C199 C200 C186 120.8(5) . . ?
C220 C200 C186 104.8(6) . . ?
C202 C201 C187 118.9(6) . . ?
C202 C201 C220 119.9(5) . . ?
C187 C201 C220 109.4(6) . . ?
C201 C202 C203 121.2(5) . . ?
C201 C202 C222 123.3(5) . . ?
C203 C202 C222 103.5(5) . . ?
C204 C203 C224 115.1(6) . . ?
C204 C203 C202 120.8(5) . . ?
C224 C203 C202 113.0(6) . . ?
C203 C204 C188 117.1(5) . . ?
C203 C204 C205 125.2(5) . . ?
C188 C204 C205 105.8(4) . . ?
C206 C205 C190 120.0(4) . . ?
C206 C205 C204 117.4(5) . . ?
C190 C205 C204 110.2(4) . . ?
C205 C206 C207 119.2(4) . . ?
C205 C206 C225 116.5(4) . . ?
C207 C206 C225 112.7(5) . . ?
C208 C207 C206 121.7(4) . . ?
C208 C207 C227 119.9(4) . . ?
C206 C207 C227 105.6(4) . . ?
C209 C208 C207 119.6(4) . . ?
C209 C208 C191 110.1(3) . . ?
C207 C208 C191 118.2(3) . . ?
C210 C209 C208 118.4(4) . . ?
C210 C209 C193 120.7(4) . . ?
C208 C209 C193 108.5(4) . . ?
C209 C210 C228 121.9(5) . . ?
C209 C210 C211 116.2(4) . . ?
C228 C210 C211 110.1(4) . . ?
C212 C211 C230 119.1(5) . . ?
C212 C211 C210 120.5(5) . . ?
C230 C211 C210 108.9(4) . . ?
C211 C212 C213 121.4(5) . . ?
C211 C212 C194 122.7(5) . . ?
C213 C212 C194 103.5(5) . . ?
C196 C213 C214 116.1(5) . . ?
C196 C213 C212 112.4(6) . . ?
C214 C213 C212 119.9(5) . . ?
C213 C214 C231 118.1(5) . . ?
C213 C214 C215 122.4(5) . . ?
C231 C214 C215 107.3(4) . . ?
C216 C215 C233 119.5(4) . . ?
C216 C215 C214 119.3(4) . . ?
C233 C215 C214 108.9(4) . . ?
C215 C216 C217 119.5(4) . . ?
C215 C216 C197 116.7(4) . . ?
C217 C216 C197 112.5(4) . . ?
C218 C217 C216 122.6(4) . . ?
C218 C217 C199 119.1(4) . . ?
C216 C217 C199 106.3(4) . . ?
C219 C218 C217 120.7(4) . . ?
C219 C218 C234 109.7(3) . . ?
C217 C218 C234 117.6(3) . . ?
C220 C219 C218 118.4(4) . . ?
C220 C219 C221 121.6(5) . . ?
C218 C219 C221 107.7(4) . . ?
C200 C220 C219 120.9(5) . . ?
C200 C220 C201 110.7(5) . . ?
C219 C220 C201 116.2(5) . . ?
C222 C221 C219 122.1(5) . . ?
C222 C221 C235 118.5(5) . . ?
C219 C221 C235 107.7(4) . . ?
C221 C222 C223 121.6(5) . . ?
C221 C222 C202 116.9(6) . . ?
C223 C222 C202 109.9(5) . . ?
C237 C223 C222 121.5(4) . . ?
C237 C223 C224 119.5(5) . . ?
C222 C223 C224 106.3(5) . . ?
C225 C224 C203 122.8(6) . . ?
C225 C224 C223 117.7(6) . . ?
C203 C224 C223 107.3(5) . . ?
C224 C225 C226 122.2(5) . . ?
C224 C225 C206 122.8(5) . . ?
C226 C225 C206 102.5(4) . . ?
C238 C226 C227 116.9(6) . . ?
C238 C226 C225 119.8(4) . . ?
C227 C226 C225 111.1(4) . . ?
C228 C227 C226 122.5(5) . . ?
C228 C227 C207 118.4(4) . . ?
C226 C227 C207 108.1(4) . . ?
C227 C228 C210 121.7(5) . . ?
C227 C228 C229 120.2(4) . . ?
C210 C228 C229 105.6(5) . . ?
C239 C229 C230 123.0(5) . . ?
C239 C229 C228 116.7(5) . . ?
C230 C229 C228 108.8(4) . . ?
C231 C230 C229 120.6(4) . . ?
C231 C230 C211 121.1(5) . . ?
C229 C230 C211 106.6(5) . . ?
C230 C231 C214 120.4(4) . . ?
C230 C231 C232 118.3(4) . . ?
C214 C231 C232 108.1(4) . . ?
C240 C232 C233 119.1(3) . . ?
C240 C232 C231 120.2(4) . . ?
C233 C232 C231 108.9(3) . . ?
C234 C233 C215 122.5(4) . . ?
C234 C233 C232 118.7(3) . . ?
C215 C233 C232 106.9(3) . . ?
C233 C234 C218 118.2(3) . . ?
C233 C234 C235 119.8(3) . . ?
C218 C234 C235 110.1(3) . . ?
C236 C235 C234 120.3(3) . . ?
C236 C235 C221 122.3(4) . . ?
C234 C235 C221 104.7(3) . . ?
C235 C236 C240 121.0(3) . . ?
C235 C236 C237 118.5(4) . . ?
C240 C236 C237 108.4(4) . . ?
C223 C237 C238 122.9(5) . . ?
C223 C237 C236 117.5(4) . . ?
C238 C237 C236 107.7(5) . . ?
C237 C238 C239 109.7(5) . . ?
C237 C238 C226 117.9(5) . . ?
C239 C238 C226 120.4(5) . . ?
C229 C239 C238 123.2(5) . . ?
C229 C239 C240 117.2(5) . . ?
C238 C239 C240 107.4(4) . . ?
C232 C240 C236 121.1(3) . . ?
C232 C240 C239 120.7(4) . . ?
C236 C240 C239 106.8(4) . . ?
S4 C241 S3 179.6(2) . . ?
S6 C242 S5 178.9(2) . . ?
C98 C243 C94 122.6(2) . . ?
C98 C243 C87 122.2(2) . . ?
C94 C243 C87 115.2(2) . . ?

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
C48 C1 C2 C19 124.46(19) . . . . ?
C32 C1 C2 C19 4.0(2) . . . . ?
C16 C1 C2 C19 -117.4(2) . . . . ?
C48 C1 C2 C3 -115.7(2) . . . . ?
C32 C1 C2 C3 123.82(19) . . . . ?
C16 C1 C2 C3 2.4(2) . . . . ?
C48 C1 C2 C35 3.0(2) . . . . ?
C32 C1 C2 C35 -117.49(19) . . . . ?
C16 C1 C2 C35 121.08(19) . . . . ?
C19 C2 C3 C4 -70.7(3) . . . . ?
C35 C2 C3 C4 66.2(4) . . . . ?
C1 C2 C3 C4 177.0(3) . . . . ?
C19 C2 C3 C17 110.9(2) . . . . ?
C35 C2 C3 C17 -112.3(2) . . . . ?
C1 C2 C3 C17 -1.4(2) . . . . ?
C17 C3 C4 C5 0.3(4) . . . . ?
C2 C3 C4 C5 -178.0(2) . . . . ?
C3 C4 C5 C6 1.2(4) . . . . ?
C4 C5 C6 C18 -1.3(4) . . . . ?
C4 C5 C6 C7 177.8(3) . . . . ?
C5 C6 C7 C8 0.6(5) . . . . ?
C18 C6 C7 C8 179.8(3) . . . . ?
C5 C6 C7 C12 -178.3(3) . . . . ?
C18 C6 C7 C12 1.0(3) . . . . ?
C12 C7 C8 C9 0.8(4) . . . . ?
C6 C7 C8 C9 -178.0(3) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C8 C9 C10 C11 -1.2(5) . . . . ?
C9 C10 C11 C12 1.6(4) . . . . ?
C10 C11 C12 C7 -0.8(4) . . . . ?
C10 C11 C12 C13 178.2(3) . . . . ?
C8 C7 C12 C11 -0.4(4) . . . . ?
C6 C7 C12 C11 178.6(2) . . . . ?
C8 C7 C12 C13 -179.6(2) . . . . ?
C6 C7 C12 C13 -0.6(3) . . . . ?
C11 C12 C13 C14 0.3(5) . . . . ?
C7 C12 C13 C14 179.5(3) . . . . ?
C11 C12 C13 C18 -179.1(3) . . . . ?
C7 C12 C13 C18 0.0(3) . . . . ?
C18 C13 C14 C15 0.4(4) . . . . ?
C12 C13 C14 C15 -179.0(3) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
C14 C15 C16 C17 0.1(3) . . . . ?
C14 C15 C16 C1 173.6(2) . . . . ?
C48 C1 C16 C15 -64.8(3) . . . . ?
C32 C1 C16 C15 70.9(4) . . . . ?
C2 C1 C16 C15 -176.6(2) . . . . ?
C48 C1 C16 C17 109.3(2) . . . . ?
C32 C1 C16 C17 -115.1(2) . . . . ?
C2 C1 C16 C17 -2.5(2) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C1 C16 C17 C18 -175.4(2) . . . . ?
C15 C16 C17 C3 177.1(2) . . . . ?
C1 C16 C17 C3 1.9(3) . . . . ?
C4 C3 C17 C18 -1.6(3) . . . . ?
C2 C3 C17 C18 177.2(2) . . . . ?
C4 C3 C17 C16 -179.0(2) . . . . ?
C2 C3 C17 C16 -0.2(3) . . . . ?
C16 C17 C18 C6 178.7(2) . . . . ?
C3 C17 C18 C6 1.4(4) . . . . ?
C16 C17 C18 C13 0.5(4) . . . . ?
C3 C17 C18 C13 -176.8(2) . . . . ?
C5 C6 C18 C17 0.1(4) . . . . ?
C7 C6 C18 C17 -179.4(2) . . . . ?
C5 C6 C18 C13 178.4(2) . . . . ?
C7 C6 C18 C13 -1.1(3) . . . . ?
C14 C13 C18 C17 -0.6(4) . . . . ?
C12 C13 C18 C17 179.0(2) . . . . ?
C14 C13 C18 C6 -178.9(2) . . . . ?
C12 C13 C18 C6 0.7(3) . . . . ?
C3 C2 C19 C20 62.0(3) . . . . ?
C35 C2 C19 C20 -73.6(4) . . . . ?
C1 C2 C19 C20 174.6(3) . . . . ?
C3 C2 C19 C33 -116.1(2) . . . . ?
C35 C2 C19 C33 108.2(2) . . . . ?
C1 C2 C19 C33 -3.6(3) . . . . ?
C33 C19 C20 C21 -1.3(4) . . . . ?
C2 C19 C20 C21 -179.3(2) . . . . ?
C19 C20 C21 C22 0.9(4) . . . . ?
C20 C21 C22 C34 -0.8(3) . . . . ?
C20 C21 C22 C23 176.4(3) . . . . ?
C21 C22 C23 C24 2.2(5) . . . . ?
C34 C22 C23 C24 179.6(3) . . . . ?
C21 C22 C23 C28 -177.0(3) . . . . ?
C34 C22 C23 C28 0.4(3) . . . . ?
C28 C23 C24 C25 2.6(4) . . . . ?
C22 C23 C24 C25 -176.6(2) . . . . ?
C23 C24 C25 C26 -1.0(4) . . . . ?
C24 C25 C26 C27 -0.5(4) . . . . ?
C25 C26 C27 C28 0.5(4) . . . . ?
C26 C27 C28 C23 1.1(4) . . . . ?
C26 C27 C28 C29 177.6(3) . . . . ?
C24 C23 C28 C27 -2.6(4) . . . . ?
C22 C23 C28 C27 176.7(2) . . . . ?
C24 C23 C28 C29 -179.9(2) . . . . ?
C22 C23 C28 C29 -0.5(3) . . . . ?
C27 C28 C29 C30 2.6(5) . . . . ?
C23 C28 C29 C30 179.4(3) . . . . ?
C27 C28 C29 C34 -176.3(3) . . . . ?
C23 C28 C29 C34 0.4(3) . . . . ?
C34 C29 C30 C31 2.9(3) . . . . ?
C28 C29 C30 C31 -176.0(3) . . . . ?
C29 C30 C31 C32 -0.7(4) . . . . ?
C30 C31 C32 C33 -2.0(4) . . . . ?
C30 C31 C32 C1 177.5(2) . . . . ?
C48 C1 C32 C31 64.6(3) . . . . ?
C16 C1 C32 C31 -70.2(4) . . . . ?
C2 C1 C32 C31 177.5(3) . . . . ?
C48 C1 C32 C33 -115.9(2) . . . . ?
C16 C1 C32 C33 109.3(2) . . . . ?
C2 C1 C32 C33 -3.0(2) . . . . ?
C20 C19 C33 C34 1.7(4) . . . . ?
C2 C19 C33 C34 -179.8(2) . . . . ?
C20 C19 C33 C32 -176.5(2) . . . . ?
C2 C19 C33 C32 2.0(3) . . . . ?
C31 C32 C33 C34 2.3(4) . . . . ?
C1 C32 C33 C34 -177.3(2) . . . . ?
C31 C32 C33 C19 -179.5(2) . . . . ?
C1 C32 C33 C19 0.9(3) . . . . ?
C19 C33 C34 C29 -178.2(2) . . . . ?
C32 C33 C34 C29 0.0(4) . . . . ?
C19 C33 C34 C22 -1.6(4) . . . . ?
C32 C33 C34 C22 176.5(2) . . . . ?
C30 C29 C34 C33 -2.6(4) . . . . ?
C28 C29 C34 C33 176.6(2) . . . . ?
C30 C29 C34 C22 -179.4(2) . . . . ?
C28 C29 C34 C22 -0.2(3) . . . . ?
C21 C22 C34 C33 1.1(4) . . . . ?
C23 C22 C34 C33 -177.0(2) . . . . ?
C21 C22 C34 C29 177.9(2) . . . . ?
C23 C22 C34 C29 -0.1(3) . . . . ?
C19 C2 C35 C36 63.8(4) . . . . ?
C3 C2 C35 C36 -72.1(3) . . . . ?
C1 C2 C35 C36 176.2(3) . . . . ?
C19 C2 C35 C49 -115.4(2) . . . . ?
C3 C2 C35 C49 108.6(2) . . . . ?
C1 C2 C35 C49 -3.0(2) . . . . ?
C49 C35 C36 C37 -1.6(4) . . . . ?
C2 C35 C36 C37 179.2(2) . . . . ?
C35 C36 C37 C38 0.8(4) . . . . ?
C36 C37 C38 C50 0.1(4) . . . . ?
C36 C37 C38 C39 178.5(3) . . . . ?
C37 C38 C39 C40 0.5(5) . . . . ?
C50 C38 C39 C40 179.0(3) . . . . ?
C37 C38 C39 C44 -178.5(3) . . . . ?
C50 C38 C39 C44 0.1(3) . . . . ?
C44 C39 C40 C41 0.2(4) . . . . ?
C38 C39 C40 C41 -178.6(2) . . . . ?
C39 C40 C41 C42 -0.4(4) . . . . ?
C40 C41 C42 C43 0.3(4) . . . . ?
C41 C42 C43 C44 -0.1(4) . . . . ?
C42 C43 C44 C39 -0.1(4) . . . . ?
C42 C43 C44 C45 178.4(2) . . . . ?
C40 C39 C44 C43 0.0(4) . . . . ?
C38 C39 C44 C43 179.1(2) . . . . ?
C40 C39 C44 C45 -178.8(2) . . . . ?
C38 C39 C44 C45 0.3(3) . . . . ?
C43 C44 C45 C46 0.7(5) . . . . ?
C39 C44 C45 C46 179.3(3) . . . . ?
C43 C44 C45 C50 -179.2(2) . . . . ?
C39 C44 C45 C50 -0.6(3) . . . . ?
C50 C45 C46 C47 1.5(3) . . . . ?
C44 C45 C46 C47 -178.4(3) . . . . ?
C45 C46 C47 C48 -1.1(4) . . . . ?
C46 C47 C48 C49 -0.1(4) . . . . ?
C46 C47 C48 C1 179.6(2) . . . . ?
C32 C1 C48 C47 -69.0(3) . . . . ?
C16 C1 C48 C47 67.2(4) . . . . ?
C2 C1 C48 C47 178.5(3) . . . . ?
C32 C1 C48 C49 110.7(2) . . . . ?
C16 C1 C48 C49 -113.1(2) . . . . ?
C2 C1 C48 C49 -1.9(2) . . . . ?
C36 C35 C49 C50 1.7(4) . . . . ?
C2 C35 C49 C50 -179.0(2) . . . . ?
C36 C35 C49 C48 -177.2(2) . . . . ?
C2 C35 C49 C48 2.2(3) . . . . ?
C47 C48 C49 C50 0.8(4) . . . . ?
C1 C48 C49 C50 -178.9(2) . . . . ?
C47 C48 C49 C35 179.7(2) . . . . ?
C1 C48 C49 C35 -0.1(3) . . . . ?
C35 C49 C50 C45 -179.2(2) . . . . ?
C48 C49 C50 C45 -0.4(4) . . . . ?
C35 C49 C50 C38 -0.9(4) . . . . ?
C48 C49 C50 C38 177.9(2) . . . . ?
C46 C45 C50 C49 -0.8(4) . . . . ?
C44 C45 C50 C49 179.1(2) . . . . ?
C46 C45 C50 C38 -179.3(2) . . . . ?
C44 C45 C50 C38 0.7(3) . . . . ?
C37 C38 C50 C49 0.0(4) . . . . ?
C39 C38 C50 C49 -178.9(2) . . . . ?
C37 C38 C50 C45 178.4(2) . . . . ?
C39 C38 C50 C45 -0.5(3) . . . . ?
C59 C51 C52 C62 -0.8(4) . . . . ?
C55 C51 C52 C62 -143.0(2) . . . . ?
C59 C51 C52 C53 142.3(2) . . . . ?
C55 C51 C52 C53 0.1(3) . . . . ?
C62 C52 C53 C65 -0.8(3) . . . . ?
C51 C52 C53 C65 -143.3(2) . . . . ?
C62 C52 C53 C54 142.4(2) . . . . ?
C51 C52 C53 C54 -0.1(3) . . . . ?
C65 C53 C54 C68 -0.4(4) . . . . ?
C52 C53 C54 C68 -142.9(3) . . . . ?
C65 C53 C54 C55 142.6(3) . . . . ?
C52 C53 C54 C55 0.1(3) . . . . ?
C68 C54 C55 C56 1.0(4) . . . . ?
C53 C54 C55 C56 -142.2(3) . . . . ?
C68 C54 C55 C51 143.1(3) . . . . ?
C53 C54 C55 C51 -0.1(3) . . . . ?
C59 C51 C55 C56 0.1(4) . . . . ?
C52 C51 C55 C56 142.6(2) . . . . ?
C59 C51 C55 C54 -142.5(2) . . . . ?
C52 C51 C55 C54 0.0(3) . . . . ?
C54 C55 C56 C57 137.4(3) . . . . ?
C51 C55 C56 C57 -0.2(4) . . . . ?
C54 C55 C56 C70 -0.6(4) . . . . ?
C51 C55 C56 C70 -138.1(3) . . . . ?
C55 C56 C57 C58 0.1(4) . . . . ?
C70 C56 C57 C58 142.3(2) . . . . ?
C55 C56 C57 C80 -142.3(2) . . . . ?
C70 C56 C57 C80 -0.1(3) . . . . ?
C56 C57 C58 C75 -138.1(3) . . . 2_575 ?
C80 C57 C58 C75 0.2(4) . . . 2_575 ?
C56 C57 C58 C59 0.0(4) . . . . ?
C80 C57 C58 C59 138.3(3) . . . . ?
C52 C51 C59 C60 0.1(4) . . . . ?
C55 C51 C59 C60 137.9(2) . . . . ?
C52 C51 C59 C58 -137.8(2) . . . . ?
C55 C51 C59 C58 0.0(4) . . . . ?
C57 C58 C59 C51 -0.1(4) . . . . ?
C75 C58 C59 C51 142.5(3) 2_575 . . . ?
C57 C58 C59 C60 -142.7(3) . . . . ?
C75 C58 C59 C60 -0.1(3) 2_575 . . . ?
C51 C59 C60 C61 0.1(4) . . . . ?
C58 C59 C60 C61 142.6(2) . . . . ?
C51 C59 C60 C76 -142.0(2) . . . 2_575 ?
C58 C59 C60 C76 0.5(3) . . . 2_575 ?
C76 C60 C61 C71 -0.5(4) 2_575 . . . ?
C59 C60 C61 C71 -138.4(3) . . . . ?
C76 C60 C61 C62 138.4(3) 2_575 . . . ?
C59 C60 C61 C62 0.4(3) . . . . ?
C51 C52 C62 C61 1.3(4) . . . . ?
C53 C52 C62 C61 -137.0(2) . . . . ?
C51 C52 C62 C63 138.3(2) . . . . ?
C53 C52 C62 C63 -0.1(3) . . . . ?
C60 C61 C62 C52 -1.1(4) . . . . ?
C71 C61 C62 C52 142.0(2) . . . . ?
C60 C61 C62 C63 -142.7(2) . . . . ?
C71 C61 C62 C63 0.4(3) . . . . ?
C52 C62 C63 C64 0.4(3) . . . . ?
C61 C62 C63 C64 142.2(2) . . . . ?
C52 C62 C63 C72 -142.4(2) . . . . ?
C61 C62 C63 C72 -0.5(3) . . . . ?
C62 C63 C64 C65 0.2(3) . . . . ?
C72 C63 C64 C65 138.7(2) . . . . ?
C62 C63 C64 C73 -138.8(2) . . . . ?
C72 C63 C64 C73 -0.3(4) . . . . ?
C54 C53 C65 C64 -137.4(3) . . . . ?
C52 C53 C65 C64 1.4(3) . . . . ?
C54 C53 C65 C66 0.1(4) . . . . ?
C52 C53 C65 C66 138.9(3) . . . . ?
C63 C64 C65 C53 -1.1(4) . . . . ?
C73 C64 C65 C53 141.8(2) . . . . ?
C63 C64 C65 C66 -142.8(2) . . . . ?
C73 C64 C65 C66 0.1(3) . . . . ?
C53 C65 C66 C67 -0.1(4) . . . . ?
C64 C65 C66 C67 142.6(3) . . . . ?
C53 C65 C66 C74 -142.8(3) . . . . ?
C64 C65 C66 C74 -0.2(3) . . . . ?
C74 C66 C67 C68 138.3(3) . . . . ?
C65 C66 C67 C68 0.3(4) . . . . ?
C74 C66 C67 C77 -0.2(4) . . . . ?
C65 C66 C67 C77 -138.2(3) . . . . ?
C53 C54 C68 C67 0.7(4) . . . . ?
C55 C54 C68 C67 -138.1(3) . . . . ?
C53 C54 C68 C69 137.8(3) . . . . ?
C55 C54 C68 C69 -1.0(4) . . . . ?
C66 C67 C68 C54 -0.6(4) . . . . ?
C77 C67 C68 C54 142.3(3) . . . . ?
C66 C67 C68 C69 -141.8(3) . . . . ?
C77 C67 C68 C69 1.1(4) . . . . ?
C54 C68 C69 C70 0.6(4) . . . . ?
C67 C68 C69 C70 142.4(3) . . . . ?
C54 C68 C69 C78 -143.0(3) . . . . ?
C67 C68 C69 C78 -1.3(4) . . . . ?
C78 C69 C70 C79 0.5(4) . . . . ?
C68 C69 C70 C79 -138.5(3) . . . . ?
C78 C69 C70 C56 138.7(3) . . . . ?
C68 C69 C70 C56 -0.3(4) . . . . ?
C55 C56 C70 C69 0.3(4) . . . . ?
C57 C56 C70 C69 -142.5(3) . . . . ?
C55 C56 C70 C79 143.1(3) . . . . ?
C57 C56 C70 C79 0.4(3) . . . . ?
C60 C61 C71 C78 -0.3(4) . . . 2_575 ?
C62 C61 C71 C78 -143.5(3) . . . 2_575 ?
C60 C61 C71 C72 143.0(3) . . . . ?
C62 C61 C71 C72 -0.2(3) . . . . ?
C78 C71 C72 C79 1.1(4) 2_575 . . 2_575 ?
C61 C71 C72 C79 -141.8(3) . . . 2_575 ?
C78 C71 C72 C63 142.8(3) 2_575 . . . ?
C61 C71 C72 C63 -0.1(3) . . . . ?
C64 C63 C72 C79 -0.4(4) . . . 2_575 ?
C62 C63 C72 C79 142.2(2) . . . 2_575 ?
C64 C63 C72 C71 -142.2(2) . . . . ?
C62 C63 C72 C71 0.4(3) . . . . ?
C63 C64 C73 C80 0.6(4) . . . 2_575 ?
C65 C64 C73 C80 -142.5(3) . . . 2_575 ?
C63 C64 C73 C74 143.1(3) . . . . ?
C65 C64 C73 C74 0.1(3) . . . . ?
C67 C66 C74 C75 0.4(4) . . . . ?
C65 C66 C74 C75 143.0(3) . . . . ?
C67 C66 C74 C73 -142.3(3) . . . . ?
C65 C66 C74 C73 0.2(3) . . . . ?
C80 C73 C74 C75 -0.2(4) 2_575 . . . ?
C64 C73 C74 C75 -143.1(2) . . . . ?
C80 C73 C74 C66 142.7(2) 2_575 . . . ?
C64 C73 C74 C66 -0.2(3) . . . . ?
C66 C74 C75 C58 -138.4(3) . . . 2_575 ?
C73 C74 C75 C58 0.2(4) . . . 2_575 ?
C66 C74 C75 C76 -0.7(4) . . . . ?
C73 C74 C75 C76 137.9(3) . . . . ?
C74 C75 C76 C77 0.8(4) . . . . ?
C58 C75 C76 C77 143.1(3) 2_575 . . . ?
C74 C75 C76 C60 -143.0(3) . . . 2_575 ?
C58 C75 C76 C60 -0.6(3) 2_575 . . 2_575 ?
C60 C76 C77 C78 0.7(4) 2_575 . . . ?
C75 C76 C77 C78 -138.6(3) . . . . ?
C60 C76 C77 C67 138.7(3) 2_575 . . . ?
C75 C76 C77 C67 -0.5(4) . . . . ?
C66 C67 C77 C76 0.3(4) . . . . ?
C68 C67 C77 C76 -142.8(3) . . . . ?
C66 C67 C77 C78 142.6(3) . . . . ?
C68 C67 C77 C78 -0.5(4) . . . . ?
C76 C77 C78 C71 0.2(4) . . . 2_575 ?
C67 C77 C78 C71 -142.0(3) . . . 2_575 ?
C76 C77 C78 C69 141.8(3) . . . . ?
C67 C77 C78 C69 -0.3(3) . . . . ?
C70 C69 C78 C71 -0.4(4) . . . 2_575 ?
C68 C69 C78 C71 143.5(3) . . . 2_575 ?
C70 C69 C78 C77 -142.8(3) . . . . ?
C68 C69 C78 C77 1.0(3) . . . . ?
C69 C70 C79 C72 -1.0(4) . . . 2_575 ?
C56 C70 C79 C72 -143.6(3) . . . 2_575 ?
C69 C70 C79 C80 142.2(3) . . . . ?
C56 C70 C79 C80 -0.5(3) . . . . ?
C72 C79 C80 C73 0.5(4) 2_575 . . 2_575 ?
C70 C79 C80 C73 -142.6(2) . . . 2_575 ?
C72 C79 C80 C57 143.5(2) 2_575 . . . ?
C70 C79 C80 C57 0.4(3) . . . . ?
C58 C57 C80 C73 -0.2(4) . . . 2_575 ?
C56 C57 C80 C73 142.5(3) . . . 2_575 ?
C58 C57 C80 C79 -142.9(3) . . . . ?
C56 C57 C80 C79 -0.2(3) . . . . ?
C112 C82 C83 C115 -115.2(2) . . . . ?
C97 C82 C83 C115 124.72(19) . . . . ?
C128 C82 C83 C115 3.2(2) . . . . ?
C112 C82 C83 C99 4.5(2) . . . . ?
C97 C82 C83 C99 -115.59(19) . . . . ?
C128 C82 C83 C99 122.89(19) . . . . ?
C112 C82 C83 C84 125.10(19) . . . . ?
C97 C82 C83 C84 5.0(2) . . . . ?
C128 C82 C83 C84 -116.5(2) . . . . ?
C115 C83 C84 C85 63.3(4) . . . . ?
C99 C83 C84 C85 -73.1(4) . . . . ?
C82 C83 C84 C85 175.5(3) . . . . ?
C115 C83 C84 C98 -116.3(2) . . . . ?
C99 C83 C84 C98 107.3(2) . . . . ?
C82 C83 C84 C98 -4.1(2) . . . . ?
C98 C84 C85 C86 -0.3(4) . . . . ?
C83 C84 C85 C86 -179.9(2) . . . . ?
C84 C85 C86 C87 -0.1(4) . . . . ?
C85 C86 C87 C243 -0.7(4) . . . . ?
C85 C86 C87 C88 178.1(3) . . . . ?
C86 C87 C88 C89 0.2(5) . . . . ?
C243 C87 C88 C89 179.2(3) . . . . ?
C86 C87 C88 C93 -179.1(3) . . . . ?
C243 C87 C88 C93 -0.2(3) . . . . ?
C93 C88 C89 C90 0.7(4) . . . . ?
C87 C88 C89 C90 -178.5(3) . . . . ?
C88 C89 C90 C91 -0.3(4) . . . . ?
C89 C90 C91 C92 0.0(4) . . . . ?
C90 C91 C92 C93 -0.1(4) . . . . ?
C91 C92 C93 C88 0.6(4) . . . . ?
C91 C92 C93 C94 179.2(3) . . . . ?
C89 C88 C93 C92 -0.9(4) . . . . ?
C87 C88 C93 C92 178.5(2) . . . . ?
C89 C88 C93 C94 -179.8(2) . . . . ?
C87 C88 C93 C94 -0.4(3) . . . . ?
C92 C93 C94 C95 0.6(5) . . . . ?
C88 C93 C94 C95 179.4(3) . . . . ?
C92 C93 C94 C243 -178.0(3) . . . . ?
C88 C93 C94 C243 0.8(3) . . . . ?
C243 C94 C95 C96 2.5(4) . . . . ?
C93 C94 C95 C96 -175.9(3) . . . . ?
C94 C95 C96 C97 -0.5(4) . . . . ?
C95 C96 C97 C98 -2.2(4) . . . . ?
C95 C96 C97 C82 178.4(2) . . . . ?
C112 C82 C97 C96 62.4(3) . . . . ?
C128 C82 C97 C96 -72.4(4) . . . . ?
C83 C82 C97 C96 175.3(3) . . . . ?
C112 C82 C97 C98 -117.1(2) . . . . ?
C128 C82 C97 C98 108.2(2) . . . . ?
C83 C82 C97 C98 -4.2(2) . . . . ?
C85 C84 C98 C243 1.5(4) . . . . ?
C83 C84 C98 C243 -178.8(2) . . . . ?
C85 C84 C98 C97 -178.0(2) . . . . ?
C83 C84 C98 C97 1.7(3) . . . . ?
C96 C97 C98 C243 2.8(4) . . . . ?
C82 C97 C98 C243 -177.6(2) . . . . ?
C96 C97 C98 C84 -177.7(2) . . . . ?
C82 C97 C98 C84 1.8(3) . . . . ?
C115 C83 C99 C100 -70.5(3) . . . . ?
C84 C83 C99 C100 65.9(4) . . . . ?
C82 C83 C99 C100 177.5(3) . . . . ?
C115 C83 C99 C113 108.3(2) . . . . ?
C84 C83 C99 C113 -115.3(2) . . . . ?
C82 C83 C99 C113 -3.7(2) . . . . ?
C113 C99 C100 C101 0.1(3) . . . . ?
C83 C99 C100 C101 178.8(2) . . . . ?
C99 C100 C101 C102 -0.4(4) . . . . ?
C100 C101 C102 C114 0.2(3) . . . . ?
C100 C101 C102 C103 179.7(3) . . . . ?
C101 C102 C103 C104 -1.7(5) . . . . ?
C114 C102 C103 C104 177.9(3) . . . . ?
C101 C102 C103 C108 179.4(3) . . . . ?
C114 C102 C103 C108 -1.1(3) . . . . ?
C108 C103 C104 C105 -0.4(4) . . . . ?
C102 C103 C104 C105 -179.3(2) . . . . ?
C103 C104 C105 C106 0.0(4) . . . . ?
C104 C105 C106 C107 0.3(4) . . . . ?
C105 C106 C107 C108 -0.1(4) . . . . ?
C106 C107 C108 C103 -0.3(4) . . . . ?
C106 C107 C108 C109 178.3(2) . . . . ?
C104 C103 C108 C107 0.5(4) . . . . ?
C102 C103 C108 C107 179.6(2) . . . . ?
C104 C103 C108 C109 -178.3(2) . . . . ?
C102 C103 C108 C109 0.8(3) . . . . ?
C107 C108 C109 C110 1.1(5) . . . . ?
C103 C108 C109 C110 179.8(3) . . . . ?
C107 C108 C109 C114 -178.8(3) . . . . ?
C103 C108 C109 C114 -0.1(3) . . . . ?
C114 C109 C110 C111 0.9(3) . . . . ?
C108 C109 C110 C111 -179.1(3) . . . . ?
C109 C110 C111 C112 -0.1(4) . . . . ?
C110 C111 C112 C113 -1.3(4) . . . . ?
C110 C111 C112 C82 178.9(2) . . . . ?
C97 C82 C112 C111 -71.4(3) . . . . ?
C128 C82 C112 C111 64.8(4) . . . . ?
C83 C82 C112 C111 176.1(3) . . . . ?
C97 C82 C112 C113 108.8(2) . . . . ?
C128 C82 C112 C113 -115.0(2) . . . . ?
C83 C82 C112 C113 -3.8(2) . . . . ?
C100 C99 C113 C114 0.4(4) . . . . ?
C83 C99 C113 C114 -178.7(2) . . . . ?
C100 C99 C113 C112 -179.4(2) . . . . ?
C83 C99 C113 C112 1.6(3) . . . . ?
C111 C112 C113 C114 2.1(4) . . . . ?
C82 C112 C113 C114 -178.1(2) . . . . ?
C111 C112 C113 C99 -178.2(2) . . . . ?
C82 C112 C113 C99 1.6(3) . . . . ?
C99 C113 C114 C109 178.9(2) . . . . ?
C112 C113 C114 C109 -1.4(4) . . . . ?
C99 C113 C114 C102 -0.6(4) . . . . ?
C112 C113 C114 C102 179.1(2) . . . . ?
C110 C109 C114 C113 -0.1(4) . . . . ?
C108 C109 C114 C113 179.8(2) . . . . ?
C110 C109 C114 C102 179.4(2) . . . . ?
C108 C109 C114 C102 -0.6(3) . . . . ?
C101 C102 C114 C113 0.3(4) . . . . ?
C103 C102 C114 C113 -179.4(2) . . . . ?
C101 C102 C114 C109 -179.3(2) . . . . ?
C103 C102 C114 C109 1.1(3) . . . . ?
C99 C83 C115 C116 64.1(4) . . . . ?
C84 C83 C115 C116 -72.8(3) . . . . ?
C82 C83 C115 C116 175.4(3) . . . . ?
C99 C83 C115 C129 -113.4(2) . . . . ?
C84 C83 C115 C129 109.7(2) . . . . ?
C82 C83 C115 C129 -2.1(2) . . . . ?
C129 C115 C116 C117 0.5(4) . . . . ?
C83 C115 C116 C117 -176.8(2) . . . . ?
C115 C116 C117 C118 0.6(4) . . . . ?
C116 C117 C118 C130 -1.1(3) . . . . ?
C116 C117 C118 C119 177.6(3) . . . . ?
C117 C118 C119 C120 0.4(5) . . . . ?
C130 C118 C119 C120 179.2(3) . . . . ?
C117 C118 C119 C124 -178.2(3) . . . . ?
C130 C118 C119 C124 0.6(3) . . . . ?
C124 C119 C120 C121 0.0(4) . . . . ?
C118 C119 C120 C121 -178.5(3) . . . . ?
C119 C120 C121 C122 0.4(4) . . . . ?
C120 C121 C122 C123 -0.5(4) . . . . ?
C121 C122 C123 C124 0.3(4) . . . . ?
C122 C123 C124 C119 0.1(4) . . . . ?
C122 C123 C124 C125 178.4(3) . . . . ?
C120 C119 C124 C123 -0.2(4) . . . . ?
C118 C119 C124 C123 178.6(2) . . . . ?
C120 C119 C124 C125 -178.8(2) . . . . ?
C118 C119 C124 C125 0.0(3) . . . . ?
C123 C124 C125 C126 0.2(5) . . . . ?
C119 C124 C125 C126 178.6(3) . . . . ?
C123 C124 C125 C130 -179.0(3) . . . . ?
C119 C124 C125 C130 -0.6(3) . . . . ?
C130 C125 C126 C127 0.4(4) . . . . ?
C124 C125 C126 C127 -178.7(3) . . . . ?
C125 C126 C127 C128 0.8(4) . . . . ?
C126 C127 C128 C129 -1.6(4) . . . . ?
C126 C127 C128 C82 172.9(2) . . . . ?
C112 C82 C128 C127 -66.1(3) . . . . ?
C97 C82 C128 C127 69.2(4) . . . . ?
C83 C82 C128 C127 -178.1(2) . . . . ?
C112 C82 C128 C129 108.7(2) . . . . ?
C97 C82 C128 C129 -115.9(2) . . . . ?
C83 C82 C128 C129 -3.2(2) . . . . ?
C127 C128 C129 C130 1.2(4) . . . . ?
C82 C128 C129 C130 -174.6(2) . . . . ?
C127 C128 C129 C115 178.1(2) . . . . ?
C82 C128 C129 C115 2.3(3) . . . . ?
C116 C115 C129 C130 -1.1(3) . . . . ?
C83 C115 C129 C130 176.9(2) . . . . ?
C116 C115 C129 C128 -178.0(2) . . . . ?
C83 C115 C129 C128 0.0(3) . . . . ?
C128 C129 C130 C118 177.4(2) . . . . ?
C115 C129 C130 C118 0.6(4) . . . . ?
C128 C129 C130 C125 0.0(4) . . . . ?
C115 C129 C130 C125 -176.8(2) . . . . ?
C117 C118 C130 C129 0.5(4) . . . . ?
C119 C118 C130 C129 -178.6(2) . . . . ?
C117 C118 C130 C125 178.1(2) . . . . ?
C119 C118 C130 C125 -1.0(3) . . . . ?
C126 C125 C130 C129 -0.8(4) . . . . ?
C124 C125 C130 C129 178.6(2) . . . . ?
C126 C125 C130 C118 -178.4(2) . . . . ?
C124 C125 C130 C118 1.0(3) . . . . ?
C178 C131 C132 C133 115.9(2) . . . . ?
C162 C131 C132 C133 -122.7(2) . . . . ?
C146 C131 C132 C133 -3.7(2) . . . . ?
C178 C131 C132 C149 -124.5(2) . . . . ?
C162 C131 C132 C149 -3.0(2) . . . . ?
C146 C131 C132 C149 115.9(2) . . . . ?
C178 C131 C132 C165 -2.8(2) . . . . ?
C162 C131 C132 C165 118.7(2) . . . . ?
C146 C131 C132 C165 -122.4(2) . . . . ?
C149 C132 C133 C134 70.3(4) . . . . ?
C165 C132 C133 C134 -66.1(4) . . . . ?
C131 C132 C133 C134 -177.5(3) . . . . ?
C149 C132 C133 C147 -109.0(2) . . . . ?
C165 C132 C133 C147 114.7(2) . . . . ?
C131 C132 C133 C147 3.3(3) . . . . ?
C147 C133 C134 C135 1.4(4) . . . . ?
C132 C133 C134 C135 -177.7(3) . . . . ?
C133 C134 C135 C136 0.7(4) . . . . ?
C134 C135 C136 C148 -2.6(4) . . . . ?
C134 C135 C136 C137 -179.8(3) . . . . ?
C135 C136 C137 C138 -4.1(5) . . . . ?
C148 C136 C137 C138 178.4(3) . . . . ?
C135 C136 C137 C142 177.7(3) . . . . ?
C148 C136 C137 C142 0.2(3) . . . . ?
C142 C137 C138 C139 -1.5(4) . . . . ?
C136 C137 C138 C139 -179.5(3) . . . . ?
C137 C138 C139 C140 -0.5(4) . . . . ?
C138 C139 C140 C141 2.1(5) . . . . ?
C139 C140 C141 C142 -1.6(4) . . . . ?
C140 C141 C142 C137 -0.3(4) . . . . ?
C140 C141 C142 C143 179.9(3) . . . . ?
C138 C137 C142 C141 1.9(4) . . . . ?
C136 C137 C142 C141 -179.7(2) . . . . ?
C138 C137 C142 C143 -178.2(2) . . . . ?
C136 C137 C142 C143 0.1(3) . . . . ?
C141 C142 C143 C144 -1.6(6) . . . . ?
C137 C142 C143 C144 178.6(3) . . . . ?
C141 C142 C143 C148 179.4(3) . . . . ?
C137 C142 C143 C148 -0.4(3) . . . . ?
C148 C143 C144 C145 -0.5(4) . . . . ?
C142 C143 C144 C145 -179.4(3) . . . . ?
C143 C144 C145 C146 0.1(4) . . . . ?
C144 C145 C146 C147 0.4(4) . . . . ?
C144 C145 C146 C131 -179.9(3) . . . . ?
C178 C131 C146 C145 71.4(4) . . . . ?
C162 C131 C146 C145 -65.7(4) . . . . ?
C132 C131 C146 C145 -176.9(3) . . . . ?
C178 C131 C146 C147 -108.9(3) . . . . ?
C162 C131 C146 C147 114.0(3) . . . . ?
C132 C131 C146 C147 2.9(2) . . . . ?
C145 C146 C147 C148 -0.6(4) . . . . ?
C131 C146 C147 C148 179.6(2) . . . . ?
C145 C146 C147 C133 178.8(2) . . . . ?
C131 C146 C147 C133 -1.0(3) . . . . ?
C134 C133 C147 C148 -1.7(4) . . . . ?
C132 C133 C147 C148 177.7(2) . . . . ?
C134 C133 C147 C146 178.9(2) . . . . ?
C132 C133 C147 C146 -1.7(3) . . . . ?
C146 C147 C148 C143 0.2(4) . . . . ?
C133 C147 C148 C143 -179.2(2) . . . . ?
C146 C147 C148 C136 179.1(2) . . . . ?
C133 C147 C148 C136 -0.2(4) . . . . ?
C144 C143 C148 C147 0.3(4) . . . . ?
C142 C143 C148 C147 179.6(2) . . . . ?
C144 C143 C148 C136 -178.7(2) . . . . ?
C142 C143 C148 C136 0.6(3) . . . . ?
C135 C136 C148 C147 2.4(4) . . . . ?
C137 C136 C148 C147 -179.5(2) . . . . ?
C135 C136 C148 C143 -178.6(2) . . . . ?
C137 C136 C148 C143 -0.5(3) . . . . ?
C133 C132 C149 C150 -71.5(4) . . . . ?
C165 C132 C149 C150 63.5(4) . . . . ?
C131 C132 C149 C150 176.0(3) . . . . ?
C133 C132 C149 C163 112.8(3) . . . . ?
C165 C132 C149 C163 -112.2(3) . . . . ?
C131 C132 C149 C163 0.3(3) . . . . ?
C163 C149 C150 C151 0.1(4) . . . . ?
C132 C149 C150 C151 -175.3(3) . . . . ?
C149 C150 C151 C152 -2.1(4) . . . . ?
C150 C151 C152 C164 1.8(4) . . . . ?
C150 C151 C152 C153 174.2(3) . . . . ?
C151 C152 C153 C154 7.0(6) . . . . ?
C164 C152 C153 C154 179.9(3) . . . . ?
C151 C152 C153 C158 -172.0(3) . . . . ?
C164 C152 C153 C158 1.0(3) . . . . ?
C158 C153 C154 C155 0.5(4) . . . . ?
C152 C153 C154 C155 -178.3(3) . . . . ?
C153 C154 C155 C156 -0.3(4) . . . . ?
C154 C155 C156 C157 -0.5(4) . . . . ?
C155 C156 C157 C158 1.1(4) . . . . ?
C156 C157 C158 C153 -0.9(4) . . . . ?
C156 C157 C158 C159 177.4(2) . . . . ?
C154 C153 C158 C157 0.1(4) . . . . ?
C152 C153 C158 C157 179.2(2) . . . . ?
C154 C153 C158 C159 -178.6(2) . . . . ?
C152 C153 C158 C159 0.5(3) . . . . ?
C157 C158 C159 C160 -7.4(5) . . . . ?
C153 C158 C159 C160 171.1(3) . . . . ?
C157 C158 C159 C164 179.7(3) . . . . ?
C153 C158 C159 C164 -1.8(3) . . . . ?
C164 C159 C160 C161 -0.7(4) . . . . ?
C158 C159 C160 C161 -173.0(3) . . . . ?
C159 C160 C161 C162 -0.2(4) . . . . ?
C160 C161 C162 C163 1.7(4) . . . . ?
C160 C161 C162 C131 179.5(2) . . . . ?
C178 C131 C162 C161 -60.6(4) . . . . ?
C146 C131 C162 C161 75.8(4) . . . . ?
C132 C131 C162 C161 -173.3(3) . . . . ?
C178 C131 C162 C163 117.3(2) . . . . ?
C146 C131 C162 C163 -106.3(3) . . . . ?
C132 C131 C162 C163 4.6(3) . . . . ?
C161 C162 C163 C164 -2.4(4) . . . . ?
C131 C162 C163 C164 179.3(2) . . . . ?
C161 C162 C163 C149 173.2(2) . . . . ?
C131 C162 C163 C149 -5.1(3) . . . . ?
C150 C149 C163 C164 2.0(4) . . . . ?
C132 C149 C163 C164 178.6(2) . . . . ?
C150 C149 C163 C162 -173.6(2) . . . . ?
C132 C149 C163 C162 2.9(3) . . . . ?
C162 C163 C164 C152 173.2(2) . . . . ?
C149 C163 C164 C152 -2.3(4) . . . . ?
C162 C163 C164 C159 1.5(4) . . . . ?
C149 C163 C164 C159 -173.9(2) . . . . ?
C151 C152 C164 C163 0.3(4) . . . . ?
C153 C152 C164 C163 -174.5(2) . . . . ?
C151 C152 C164 C159 172.5(2) . . . . ?
C153 C152 C164 C159 -2.3(3) . . . . ?
C160 C159 C164 C163 0.1(4) . . . . ?
C158 C159 C164 C163 174.9(2) . . . . ?
C160 C159 C164 C152 -172.2(2) . . . . ?
C158 C159 C164 C152 2.6(3) . . . . ?
C133 C132 C165 C166 68.1(4) . . . . ?
C149 C132 C165 C166 -67.3(4) . . . . ?
C131 C132 C165 C166 179.9(3) . . . . ?
C133 C132 C165 C179 -108.7(3) . . . . ?
C149 C132 C165 C179 115.8(3) . . . . ?
C131 C132 C165 C179 3.1(2) . . . . ?
C179 C165 C166 C167 2.3(4) . . . . ?
C132 C165 C166 C167 -174.3(2) . . . . ?
C165 C166 C167 C168 -1.0(4) . . . . ?
C166 C167 C168 C180 -1.2(4) . . . . ?
C166 C167 C168 C169 -179.4(3) . . . . ?
C167 C168 C169 C170 -4.2(5) . . . . ?
C180 C168 C169 C170 177.5(3) . . . . ?
C167 C168 C169 C174 178.2(3) . . . . ?
C180 C168 C169 C174 -0.2(3) . . . . ?
C174 C169 C170 C171 -1.3(4) . . . . ?
C168 C169 C170 C171 -178.7(3) . . . . ?
C169 C170 C171 C172 -0.1(4) . . . . ?
C170 C171 C172 C173 1.0(5) . . . . ?
C171 C172 C173 C174 -0.6(4) . . . . ?
C172 C173 C174 C169 -0.8(4) . . . . ?
C172 C173 C174 C175 177.8(3) . . . . ?
C170 C169 C174 C173 1.7(4) . . . . ?
C168 C169 C174 C173 179.7(2) . . . . ?
C170 C169 C174 C175 -177.2(2) . . . . ?
C168 C169 C174 C175 0.8(3) . . . . ?
C173 C174 C175 C176 -0.3(5) . . . . ?
C169 C174 C175 C176 178.3(3) . . . . ?
C173 C174 C175 C180 -179.8(3) . . . . ?
C169 C174 C175 C180 -1.1(3) . . . . ?
C180 C175 C176 C177 0.8(4) . . . . ?
C174 C175 C176 C177 -178.5(3) . . . . ?
C175 C176 C177 C178 -1.0(4) . . . . ?
C176 C177 C178 C179 0.3(4) . . . . ?
C176 C177 C178 C131 178.4(3) . . . . ?
C162 C131 C178 C177 70.9(4) . . . . ?
C146 C131 C178 C177 -65.3(4) . . . . ?
C132 C131 C178 C177 -176.7(3) . . . . ?
C162 C131 C178 C179 -110.9(2) . . . . ?
C146 C131 C178 C179 112.9(2) . . . . ?
C132 C131 C178 C179 1.5(2) . . . . ?
C166 C165 C179 C180 -1.4(4) . . . . ?
C132 C165 C179 C180 176.0(2) . . . . ?
C166 C165 C179 C178 -180.0(2) . . . . ?
C132 C165 C179 C178 -2.5(3) . . . . ?
C177 C178 C179 C180 0.5(3) . . . . ?
C131 C178 C179 C180 -178.1(2) . . . . ?
C177 C178 C179 C165 179.1(2) . . . . ?
C131 C178 C179 C165 0.5(3) . . . . ?
C165 C179 C180 C175 -179.2(2) . . . . ?
C178 C179 C180 C175 -0.7(4) . . . . ?
C165 C179 C180 C168 -0.7(4) . . . . ?
C178 C179 C180 C168 177.7(2) . . . . ?
C176 C175 C180 C179 0.0(4) . . . . ?
C174 C175 C180 C179 179.6(2) . . . . ?
C176 C175 C180 C168 -178.5(2) . . . . ?
C174 C175 C180 C168 1.0(3) . . . . ?
C167 C168 C180 C179 2.1(4) . . . . ?
C169 C168 C180 C179 -179.2(2) . . . . ?
C167 C168 C180 C175 -179.3(2) . . . . ?
C169 C168 C180 C175 -0.6(3) . . . . ?
C186 C181 C182 C189 1.4(7) . . . . ?
C185 C181 C182 C189 -141.8(5) . . . . ?
C186 C181 C182 C183 143.6(4) . . . . ?
C185 C181 C182 C183 0.4(4) . . . . ?
C189 C182 C183 C192 -1.0(6) . . . . ?
C181 C182 C183 C192 -143.5(4) . . . . ?
C189 C182 C183 C184 141.8(4) . . . . ?
C181 C182 C183 C184 -0.6(4) . . . . ?
C192 C183 C184 C195 -0.6(5) . . . . ?
C182 C183 C184 C195 -143.7(4) . . . . ?
C192 C183 C184 C185 143.8(4) . . . . ?
C182 C183 C184 C185 0.6(4) . . . . ?
C195 C184 C185 C198 -0.6(6) . . . . ?
C183 C184 C185 C198 -142.4(4) . . . . ?
C195 C184 C185 C181 141.4(5) . . . . ?
C183 C184 C185 C181 -0.3(5) . . . . ?
C186 C181 C185 C184 -140.5(5) . . . . ?
C182 C181 C185 C184 0.0(5) . . . . ?
C186 C181 C185 C198 0.8(7) . . . . ?
C182 C181 C185 C198 141.3(4) . . . . ?
C185 C181 C186 C187 136.2(6) . . . . ?
C182 C181 C186 C187 -1.0(7) . . . . ?
C185 C181 C186 C200 -3.1(6) . . . . ?
C182 C181 C186 C200 -140.3(5) . . . . ?
C181 C186 C187 C188 0.2(8) . . . . ?
C200 C186 C187 C188 142.3(4) . . . . ?
C181 C186 C187 C201 -143.3(5) . . . . ?
C200 C186 C187 C201 -1.1(5) . . . . ?
C201 C187 C188 C189 137.9(5) . . . . ?
C186 C187 C188 C189 0.2(7) . . . . ?
C201 C187 C188 C204 0.5(7) . . . . ?
C186 C187 C188 C204 -137.1(5) . . . . ?
C183 C182 C189 C190 1.1(6) . . . . ?
C181 C182 C189 C190 137.6(4) . . . . ?
C183 C182 C189 C188 -137.7(4) . . . . ?
C181 C182 C189 C188 -1.1(6) . . . . ?
C187 C188 C189 C182 0.3(7) . . . . ?
C204 C188 C189 C182 142.3(4) . . . . ?
C187 C188 C189 C190 -141.6(5) . . . . ?
C204 C188 C189 C190 0.5(5) . . . . ?
C182 C189 C190 C191 -0.6(6) . . . . ?
C188 C189 C190 C191 141.2(4) . . . . ?
C182 C189 C190 C205 -143.3(4) . . . . ?
C188 C189 C190 C205 -1.5(5) . . . . ?
C205 C190 C191 C208 -1.6(6) . . . . ?
C189 C190 C191 C208 -138.6(4) . . . . ?
C205 C190 C191 C192 137.2(4) . . . . ?
C189 C190 C191 C192 0.2(5) . . . . ?
C182 C183 C192 C191 0.6(6) . . . . ?
C184 C183 C192 C191 -138.5(4) . . . . ?
C182 C183 C192 C193 137.6(4) . . . . ?
C184 C183 C192 C193 -1.5(5) . . . . ?
C190 C191 C192 C183 -0.1(6) . . . . ?
C208 C191 C192 C183 142.4(4) . . . . ?
C190 C191 C192 C193 -142.9(3) . . . . ?
C208 C191 C192 C193 -0.4(4) . . . . ?
C183 C192 C193 C194 1.6(5) . . . . ?
C191 C192 C193 C194 144.4(4) . . . . ?
C183 C192 C193 C209 -142.5(3) . . . . ?
C191 C192 C193 C209 0.3(4) . . . . ?
C209 C193 C194 C195 138.6(4) . . . . ?
C192 C193 C194 C195 0.4(6) . . . . ?
C209 C193 C194 C212 -1.3(6) . . . . ?
C192 C193 C194 C212 -139.6(4) . . . . ?
C185 C184 C195 C194 -136.2(4) . . . . ?
C183 C184 C195 C194 2.6(6) . . . . ?
C185 C184 C195 C196 -0.1(6) . . . . ?
C183 C184 C195 C196 138.6(4) . . . . ?
C193 C194 C195 C184 -2.5(6) . . . . ?
C212 C194 C195 C184 139.9(4) . . . . ?
C193 C194 C195 C196 -143.6(4) . . . . ?
C212 C194 C195 C196 -1.1(4) . . . . ?
C184 C195 C196 C197 2.3(6) . . . . ?
C194 C195 C196 C197 144.9(4) . . . . ?
C184 C195 C196 C213 -142.5(4) . . . . ?
C194 C195 C196 C213 0.1(4) . . . . ?
C213 C196 C197 C198 135.1(5) . . . . ?
C195 C196 C197 C198 -3.7(6) . . . . ?
C213 C196 C197 C216 1.0(7) . . . . ?
C195 C196 C197 C216 -137.8(4) . . . . ?
C184 C185 C198 C199 139.7(5) . . . . ?
C181 C185 C198 C199 1.6(6) . . . . ?
C184 C185 C198 C197 -0.6(6) . . . . ?
C181 C185 C198 C197 -138.7(5) . . . . ?
C196 C197 C198 C185 3.0(6) . . . . ?
C216 C197 C198 C185 144.5(4) . . . . ?
C196 C197 C198 C199 -139.6(4) . . . . ?
C216 C197 C198 C199 1.9(4) . . . . ?
C185 C198 C199 C200 -1.5(6) . . . . ?
C197 C198 C199 C200 141.2(5) . . . . ?
C185 C198 C199 C217 -143.5(4) . . . . ?
C197 C198 C199 C217 -0.8(5) . . . . ?
C198 C199 C200 C220 -137.8(4) . . . . ?
C217 C199 C200 C220 0.5(6) . . . . ?
C198 C199 C200 C186 -0.8(6) . . . . ?
C217 C199 C200 C186 137.4(4) . . . . ?
C181 C186 C200 C199 3.1(6) . . . . ?
C187 C186 C200 C199 -141.8(5) . . . . ?
C181 C186 C200 C220 146.6(4) . . . . ?
C187 C186 C200 C220 1.6(5) . . . . ?
C188 C187 C201 C202 1.0(7) . . . . ?
C186 C187 C201 C202 143.4(5) . . . . ?
C188 C187 C201 C220 -142.1(5) . . . . ?
C186 C187 C201 C220 0.2(5) . . . . ?
C187 C201 C202 C203 -1.3(7) . . . . ?
C220 C201 C202 C203 138.0(4) . . . . ?
C187 C201 C202 C222 -137.7(5) . . . . ?
C220 C201 C202 C222 1.6(6) . . . . ?
C201 C202 C203 C204 0.0(7) . . . . ?
C222 C202 C203 C204 143.7(4) . . . . ?
C201 C202 C203 C224 -142.1(5) . . . . ?
C222 C202 C203 C224 1.5(4) . . . . ?
C224 C203 C204 C188 142.9(5) . . . . ?
C202 C203 C204 C188 1.5(6) . . . . ?
C224 C203 C204 C205 5.7(7) . . . . ?
C202 C203 C204 C205 -135.7(5) . . . . ?
C187 C188 C204 C203 -1.7(6) . . . . ?
C189 C188 C204 C203 -144.0(4) . . . . ?
C187 C188 C204 C205 143.0(4) . . . . ?
C189 C188 C204 C205 0.8(5) . . . . ?
C191 C190 C205 C206 1.1(6) . . . . ?
C189 C190 C205 C206 143.1(4) . . . . ?
C191 C190 C205 C204 -140.0(4) . . . . ?
C189 C190 C205 C204 2.0(5) . . . . ?
C203 C204 C205 C206 -2.9(7) . . . . ?
C188 C204 C205 C206 -143.9(4) . . . . ?
C203 C204 C205 C190 139.3(5) . . . . ?
C188 C204 C205 C190 -1.8(5) . . . . ?
C190 C205 C206 C207 0.8(7) . . . . ?
C204 C205 C206 C207 139.1(4) . . . . ?
C190 C205 C206 C225 -140.0(4) . . . . ?
C204 C205 C206 C225 -1.6(6) . . . . ?
C205 C206 C207 C208 -2.1(6) . . . . ?
C225 C206 C207 C208 140.1(4) . . . . ?
C205 C206 C207 C227 -143.5(4) . . . . ?
C225 C206 C207 C227 -1.3(4) . . . . ?
C206 C207 C208 C209 -137.4(4) . . . . ?
C227 C207 C208 C209 -1.2(5) . . . . ?
C206 C207 C208 C191 1.5(6) . . . . ?
C227 C207 C208 C191 137.6(4) . . . . ?
C190 C191 C208 C209 142.8(3) . . . . ?
C192 C191 C208 C209 0.3(4) . . . . ?
C190 C191 C208 C207 0.3(5) . . . . ?
C192 C191 C208 C207 -142.2(3) . . . . ?
C207 C208 C209 C210 -0.7(5) . . . . ?
C191 C208 C209 C210 -142.5(3) . . . . ?
C207 C208 C209 C193 141.7(3) . . . . ?
C191 C208 C209 C193 -0.1(4) . . . . ?
C194 C193 C209 C210 -1.6(5) . . . . ?
C192 C193 C209 C210 141.3(3) . . . . ?
C194 C193 C209 C208 -142.9(4) . . . . ?
C192 C193 C209 C208 -0.1(4) . . . . ?
C208 C209 C210 C228 1.3(5) . . . . ?
C193 C209 C210 C228 -136.4(4) . . . . ?
C208 C209 C210 C211 140.4(3) . . . . ?
C193 C209 C210 C211 2.7(5) . . . . ?
C209 C210 C211 C212 -1.0(5) . . . . ?
C228 C210 C211 C212 142.7(4) . . . . ?
C209 C210 C211 C230 -143.9(3) . . . . ?
C228 C210 C211 C230 -0.2(4) . . . . ?
C230 C211 C212 C213 1.5(6) . . . . ?
C210 C211 C212 C213 -137.8(4) . . . . ?
C230 C211 C212 C194 137.3(4) . . . . ?
C210 C211 C212 C194 -2.0(5) . . . . ?
C193 C194 C212 C211 3.2(6) . . . . ?
C195 C194 C212 C211 -140.5(4) . . . . ?
C193 C194 C212 C213 145.4(4) . . . . ?
C195 C194 C212 C213 1.7(4) . . . . ?
C197 C196 C213 C214 2.5(7) . . . . ?
C195 C196 C213 C214 144.3(4) . . . . ?
C197 C196 C213 C212 -140.8(5) . . . . ?
C195 C196 C213 C212 1.1(4) . . . . ?
C211 C212 C213 C196 141.2(4) . . . . ?
C194 C212 C213 C196 -1.7(4) . . . . ?
C211 C212 C213 C214 -0.6(7) . . . . ?
C194 C212 C213 C214 -143.5(4) . . . . ?
C196 C213 C214 C231 -141.5(4) . . . . ?
C212 C213 C214 C231 -1.2(6) . . . . ?
C196 C213 C214 C215 -4.0(7) . . . . ?
C212 C213 C214 C215 136.4(4) . . . . ?
C213 C214 C215 C216 1.7(6) . . . . ?
C231 C214 C215 C216 143.2(4) . . . . ?
C213 C214 C215 C233 -140.2(4) . . . . ?
C231 C214 C215 C233 1.2(5) . . . . ?
C233 C215 C216 C217 -1.2(6) . . . . ?
C214 C215 C216 C217 -139.1(4) . . . . ?
C233 C215 C216 C197 139.8(4) . . . . ?
C214 C215 C216 C197 1.8(6) . . . . ?
C196 C197 C216 C215 -3.3(6) . . . . ?
C198 C197 C216 C215 -146.0(4) . . . . ?
C196 C197 C216 C217 140.3(4) . . . . ?
C198 C197 C216 C217 -2.4(4) . . . . ?
C215 C216 C217 C218 2.5(6) . . . . ?
C197 C216 C217 C218 -139.9(4) . . . . ?
C215 C216 C217 C199 144.5(4) . . . . ?
C197 C216 C217 C199 2.1(4) . . . . ?
C200 C199 C217 C218 -0.4(5) . . . . ?
C198 C199 C217 C218 142.8(3) . . . . ?
C200 C199 C217 C216 -144.0(4) . . . . ?
C198 C199 C217 C216 -0.8(4) . . . . ?
C216 C217 C218 C219 137.1(4) . . . . ?
C199 C217 C218 C219 -0.4(5) . . . . ?
C216 C217 C218 C234 -1.9(6) . . . . ?
C199 C217 C218 C234 -139.4(4) . . . . ?
C217 C218 C219 C220 1.2(5) . . . . ?
C234 C218 C219 C220 143.0(3) . . . . ?
C217 C218 C219 C221 -141.8(3) . . . . ?
C234 C218 C219 C221 0.0(4) . . . . ?
C199 C200 C220 C219 0.4(6) . . . . ?
C186 C200 C220 C219 -142.3(4) . . . . ?
C199 C200 C220 C201 141.2(4) . . . . ?
C186 C200 C220 C201 -1.5(4) . . . . ?
C218 C219 C220 C200 -1.2(5) . . . . ?
C221 C219 C220 C200 136.5(4) . . . . ?
C218 C219 C220 C201 -140.0(4) . . . . ?
C221 C219 C220 C201 -2.3(5) . . . . ?
C202 C201 C220 C200 -141.9(4) . . . . ?
C187 C201 C220 C200 0.8(5) . . . . ?
C202 C201 C220 C219 1.0(5) . . . . ?
C187 C201 C220 C219 143.7(4) . . . . ?
C220 C219 C221 C222 1.0(5) . . . . ?
C218 C219 C221 C222 142.6(4) . . . . ?
C220 C219 C221 C235 -141.2(3) . . . . ?
C218 C219 C221 C235 0.3(4) . . . . ?
C219 C221 C222 C223 -137.8(4) . . . . ?
C235 C221 C222 C223 0.6(6) . . . . ?
C219 C221 C222 C202 1.5(5) . . . . ?
C235 C221 C222 C202 140.0(4) . . . . ?
C201 C202 C222 C221 -2.9(6) . . . . ?
C203 C202 C222 C221 -145.5(4) . . . . ?
C201 C202 C222 C223 140.9(4) . . . . ?
C203 C202 C222 C223 -1.7(4) . . . . ?
C221 C222 C223 C237 1.7(6) . . . . ?
C202 C222 C223 C237 -140.1(4) . . . . ?
C221 C222 C223 C224 143.1(4) . . . . ?
C202 C222 C223 C224 1.3(4) . . . . ?
C204 C203 C224 C225 -4.0(7) . . . . ?
C202 C203 C224 C225 140.4(5) . . . . ?
C204 C203 C224 C223 -145.2(4) . . . . ?
C202 C203 C224 C223 -0.8(5) . . . . ?
C237 C223 C224 C225 -1.5(6) . . . . ?
C222 C223 C224 C225 -143.9(4) . . . . ?
C237 C223 C224 C203 142.0(4) . . . . ?
C222 C223 C224 C203 -0.3(4) . . . . ?
C203 C224 C225 C226 -135.4(5) . . . . ?
C223 C224 C225 C226 2.1(6) . . . . ?
C203 C224 C225 C206 -0.3(7) . . . . ?
C223 C224 C225 C206 137.3(5) . . . . ?
C205 C206 C225 C224 3.2(6) . . . . ?
C207 C206 C225 C224 -140.0(4) . . . . ?
C205 C206 C225 C226 145.5(4) . . . . ?
C207 C206 C225 C226 2.3(4) . . . . ?
C224 C225 C226 C238 -0.8(6) . . . . ?
C206 C225 C226 C238 -143.4(3) . . . . ?
C224 C225 C226 C227 140.3(4) . . . . ?
C206 C225 C226 C227 -2.3(4) . . . . ?
C238 C226 C227 C228 0.7(6) . . . . ?
C225 C226 C227 C228 -141.7(4) . . . . ?
C238 C226 C227 C207 144.0(4) . . . . ?
C225 C226 C227 C207 1.7(4) . . . . ?
C208 C207 C227 C228 2.6(5) . . . . ?
C206 C207 C227 C228 144.8(4) . . . . ?
C208 C207 C227 C226 -142.5(3) . . . . ?
C206 C207 C227 C226 -0.2(4) . . . . ?
C226 C227 C228 C210 137.8(4) . . . . ?
C207 C227 C228 C210 -2.0(6) . . . . ?
C226 C227 C228 C229 1.4(6) . . . . ?
C207 C227 C228 C229 -138.4(4) . . . . ?
C209 C210 C228 C227 0.1(6) . . . . ?
C211 C210 C228 C227 -141.2(4) . . . . ?
C209 C210 C228 C229 141.9(4) . . . . ?
C211 C210 C228 C229 0.6(4) . . . . ?
C227 C228 C229 C239 -3.0(5) . . . . ?
C210 C228 C229 C239 -145.5(4) . . . . ?
C227 C228 C229 C230 141.6(4) . . . . ?
C210 C228 C229 C230 -0.9(4) . . . . ?
C239 C229 C230 C231 -0.7(7) . . . . ?
C228 C229 C230 C231 -142.7(4) . . . . ?
C239 C229 C230 C211 142.7(4) . . . . ?
C228 C229 C230 C211 0.7(4) . . . . ?
C212 C211 C230 C231 -0.7(6) . . . . ?
C210 C211 C230 C231 142.8(4) . . . . ?
C212 C211 C230 C229 -143.9(4) . . . . ?
C210 C211 C230 C229 -0.4(4) . . . . ?
C229 C230 C231 C214 137.1(4) . . . . ?
C211 C230 C231 C214 -1.1(6) . . . . ?
C229 C230 C231 C232 0.5(6) . . . . ?
C211 C230 C231 C232 -137.6(4) . . . . ?
C213 C214 C231 C230 2.0(6) . . . . ?
C215 C214 C231 C230 -141.4(4) . . . . ?
C213 C214 C231 C232 142.4(4) . . . . ?
C215 C214 C231 C232 -1.0(5) . . . . ?
C230 C231 C232 C240 -0.6(6) . . . . ?
C214 C231 C232 C240 -142.0(4) . . . . ?
C230 C231 C232 C233 141.8(4) . . . . ?
C214 C231 C232 C233 0.4(5) . . . . ?
C216 C215 C233 C234 -0.7(6) . . . . ?
C214 C215 C233 C234 141.2(4) . . . . ?
C216 C215 C233 C232 -142.8(4) . . . . ?
C214 C215 C233 C232 -0.9(5) . . . . ?
C240 C232 C233 C234 -0.5(5) . . . . ?
C231 C232 C233 C234 -143.5(4) . . . . ?
C240 C232 C233 C215 143.3(4) . . . . ?
C231 C232 C233 C215 0.3(4) . . . . ?
C215 C233 C234 C218 1.3(5) . . . . ?
C232 C233 C234 C218 139.2(3) . . . . ?
C215 C233 C234 C235 -137.8(4) . . . . ?
C232 C233 C234 C235 0.1(5) . . . . ?
C219 C218 C234 C233 -143.1(3) . . . . ?
C217 C218 C234 C233 0.0(5) . . . . ?
C219 C218 C234 C235 -0.4(4) . . . . ?
C217 C218 C234 C235 142.8(3) . . . . ?
C233 C234 C235 C236 0.1(5) . . . . ?
C218 C234 C235 C236 -141.9(3) . . . . ?
C233 C234 C235 C221 142.6(3) . . . . ?
C218 C234 C235 C221 0.6(3) . . . . ?
C222 C221 C235 C236 -2.8(5) . . . . ?
C219 C221 C235 C236 141.0(3) . . . . ?
C222 C221 C235 C234 -144.4(4) . . . . ?
C219 C221 C235 C234 -0.5(4) . . . . ?
C234 C235 C236 C240 0.0(6) . . . . ?
C221 C235 C236 C240 -135.8(4) . . . . ?
C234 C235 C236 C237 138.3(3) . . . . ?
C221 C235 C236 C237 2.5(5) . . . . ?
C222 C223 C237 C238 136.0(4) . . . . ?
C224 C223 C237 C238 -0.5(6) . . . . ?
C222 C223 C237 C236 -2.0(5) . . . . ?
C224 C223 C237 C236 -138.5(4) . . . . ?
C235 C236 C237 C223 -0.1(5) . . . . ?
C240 C236 C237 C223 143.0(3) . . . . ?
C235 C236 C237 C238 -144.0(3) . . . . ?
C240 C236 C237 C238 -0.9(4) . . . . ?
C223 C237 C238 C239 -141.2(4) . . . . ?
C236 C237 C238 C239 0.3(4) . . . . ?
C223 C237 C238 C226 1.8(5) . . . . ?
C236 C237 C238 C226 143.3(3) . . . . ?
C227 C226 C238 C237 -140.1(4) . . . . ?
C225 C226 C238 C237 -1.2(5) . . . . ?
C227 C226 C238 C239 -1.2(6) . . . . ?
C225 C226 C238 C239 137.8(4) . . . . ?
C230 C229 C239 C238 -136.6(5) . . . . ?
C228 C229 C239 C238 2.6(5) . . . . ?
C230 C229 C239 C240 0.8(6) . . . . ?
C228 C229 C239 C240 140.1(4) . . . . ?
C237 C238 C239 C229 141.3(4) . . . . ?
C226 C238 C239 C229 -0.6(6) . . . . ?
C237 C238 C239 C240 0.4(4) . . . . ?
C226 C238 C239 C240 -141.5(4) . . . . ?
C233 C232 C240 C236 0.7(6) . . . . ?
C231 C232 C240 C236 139.4(4) . . . . ?
C233 C232 C240 C239 -137.9(4) . . . . ?
C231 C232 C240 C239 0.8(6) . . . . ?
C235 C236 C240 C232 -0.4(6) . . . . ?
C237 C236 C240 C232 -142.4(4) . . . . ?
C235 C236 C240 C239 143.1(4) . . . . ?
C237 C236 C240 C239 1.1(4) . . . . ?
C229 C239 C240 C232 -0.9(6) . . . . ?
C238 C239 C240 C232 142.7(4) . . . . ?
C229 C239 C240 C236 -144.6(4) . . . . ?
C238 C239 C240 C236 -1.0(4) . . . . ?
C84 C98 C243 C94 179.8(2) . . . . ?
C97 C98 C243 C94 -0.7(4) . . . . ?
C84 C98 C243 C87 -2.4(4) . . . . ?
C97 C98 C243 C87 177.0(2) . . . . ?
C95 C94 C243 C98 -2.0(4) . . . . ?
C93 C94 C243 C98 177.0(2) . . . . ?
C95 C94 C243 C87 -179.9(2) . . . . ?
C93 C94 C243 C87 -0.9(3) . . . . ?
C86 C87 C243 C98 2.0(4) . . . . ?
C88 C87 C243 C98 -177.2(2) . . . . ?
C86 C87 C243 C94 179.9(2) . . . . ?
C88 C87 C243 C94 0.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.105
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: carbon disulfide'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_xsm3x28
_database_code_depnum_ccdc_archive 'CCDC 1037528'
_audit_update_record             
;
2014-12-04 deposited with the CCDC.
2015-01-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        FAP-TCNQ
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H24, 1.5(C12 H4 N4), C6 H5 Cl'
_chemical_formula_sum            'C74 H35 Cl N6'
_chemical_formula_weight         1043.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   10.6327(3)
_cell_length_b                   14.0819(4)
_cell_length_c                   19.8579(8)
_cell_angle_alpha                109.2553(9)
_cell_angle_beta                 90.5719(11)
_cell_angle_gamma                109.4063(8)
_cell_volume                     2623.52(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    15975
_cell_measurement_theta_min      6.09
_cell_measurement_theta_max      54.96

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1076
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26103
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         27.48
_reflns_number_total             11925
_reflns_number_gt                6932
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_structure_solution    SHELXS97
_computing_structure_refinement  SHELXL97
_computing_publication_material  'teXsan Ver. 2.0'

_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)+(0.0838P)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    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11925
_refine_ls_number_parameters     730
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1668
_refine_ls_wR_factor_gt          0.1319
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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 0.58005(19) 0.17340(15) 0.29182(9) 0.0310(4) Uani 1 1 d . . .
C2 C 0.68409(19) 0.10191(14) 0.27193(9) 0.0304(4) Uani 1 1 d . . .
C3 C 0.70611(18) 0.08131(14) 0.34097(9) 0.0305(4) Uani 1 1 d . . .
C4 C 0.77972(19) 0.02959(15) 0.36284(10) 0.0349(4) Uani 1 1 d . . .
H1 H 0.8305 -0.0034 0.3302 0.042 Uiso 1 1 calc R . .
C5 C 0.7808(2) 0.02496(15) 0.43335(10) 0.0372(4) Uani 1 1 d . . .
H2 H 0.8316 -0.0115 0.4470 0.045 Uiso 1 1 calc R . .
C6 C 0.7086(2) 0.07296(15) 0.48224(10) 0.0353(4) Uani 1 1 d . . .
C7 C 0.6838(2) 0.08958(15) 0.55741(10) 0.0392(5) Uani 1 1 d . . .
C8 C 0.7320(2) 0.05901(16) 0.60926(11) 0.0443(5) Uani 1 1 d . . .
H3 H 0.7916 0.0202 0.5987 0.053 Uiso 1 1 calc R . .
C9 C 0.6907(2) 0.08669(18) 0.67671(11) 0.0525(6) Uani 1 1 d . . .
H4 H 0.7227 0.0663 0.7126 0.063 Uiso 1 1 calc R . .
C10 C 0.6039(2) 0.14346(18) 0.69303(11) 0.0514(6) Uani 1 1 d . . .
H5 H 0.5776 0.1612 0.7398 0.062 Uiso 1 1 calc R . .
C11 C 0.5547(2) 0.17490(17) 0.64201(11) 0.0450(5) Uani 1 1 d . . .
H6 H 0.4951 0.2137 0.6534 0.054 Uiso 1 1 calc R . .
C12 C 0.5948(2) 0.14839(15) 0.57425(10) 0.0376(5) Uani 1 1 d . . .
C13 C 0.5614(2) 0.17120(15) 0.50963(10) 0.0348(4) Uani 1 1 d . . .
C14 C 0.4883(2) 0.22394(16) 0.48941(10) 0.0374(4) Uani 1 1 d . . .
H7 H 0.4381 0.2568 0.5226 0.045 Uiso 1 1 calc R . .
C15 C 0.48720(19) 0.22979(15) 0.41862(10) 0.0354(4) Uani 1 1 d . . .
H8 H 0.4363 0.2666 0.4055 0.042 Uiso 1 1 calc R . .
C16 C 0.55911(19) 0.18260(14) 0.36932(9) 0.0317(4) Uani 1 1 d . . .
C17 C 0.63214(18) 0.12857(14) 0.39047(9) 0.0310(4) Uani 1 1 d . . .
C18 C 0.63378(19) 0.12366(15) 0.45810(10) 0.0332(4) Uani 1 1 d . . .
C19 C 0.60153(19) 0.00106(14) 0.20961(9) 0.0308(4) Uani 1 1 d . . .
C20 C 0.6219(2) -0.09195(15) 0.16907(10) 0.0346(4) Uani 1 1 d . . .
H9 H 0.7059 -0.0992 0.1769 0.041 Uiso 1 1 calc R . .
C21 C 0.5182(2) -0.17761(15) 0.11535(10) 0.0368(5) Uani 1 1 d . . .
H10 H 0.5340 -0.2413 0.0886 0.044 Uiso 1 1 calc R . .
C22 C 0.3954(2) -0.16873(15) 0.10196(9) 0.0340(4) Uani 1 1 d . . .
C23 C 0.2670(2) -0.23141(16) 0.05306(10) 0.0394(5) Uani 1 1 d . . .
C24 C 0.2230(3) -0.33186(18) -0.00063(11) 0.0535(6) Uani 1 1 d . . .
H11 H 0.2782 -0.3745 -0.0106 0.064 Uiso 1 1 calc R . .
C25 C 0.0959(3) -0.3694(2) -0.03982(13) 0.0645(7) Uani 1 1 d . . .
H12 H 0.0638 -0.4390 -0.0760 0.077 Uiso 1 1 calc R . .
C26 C 0.0163(3) -0.3075(2) -0.02702(13) 0.0632(7) Uani 1 1 d . . .
H13 H -0.0686 -0.3341 -0.0556 0.076 Uiso 1 1 calc R . .
C27 C 0.0576(2) -0.20708(19) 0.02680(11) 0.0499(6) Uani 1 1 d . . .
H14 H 0.0014 -0.1653 0.0356 0.060 Uiso 1 1 calc R . .
C28 C 0.1826(2) -0.16859(16) 0.06760(10) 0.0381(5) Uani 1 1 d . . .
C29 C 0.25414(19) -0.06573(16) 0.12703(9) 0.0346(4) Uani 1 1 d . . .
C30 C 0.2321(2) 0.02719(16) 0.16713(10) 0.0369(5) Uani 1 1 d . . .
H15 H 0.1489 0.0348 0.1577 0.044 Uiso 1 1 calc R . .
C31 C 0.33264(19) 0.11149(16) 0.22233(10) 0.0355(4) Uani 1 1 d . . .
H16 H 0.3152 0.1742 0.2496 0.043 Uiso 1 1 calc R . .
C32 C 0.45548(19) 0.10326(15) 0.23679(9) 0.0310(4) Uani 1 1 d . . .
C33 C 0.47666(19) 0.00923(14) 0.19531(9) 0.0301(4) Uani 1 1 d . . .
C34 C 0.80843(19) 0.17790(14) 0.25482(9) 0.0305(4) Uani 1 1 d . . .
C35 C 0.92989(19) 0.17166(15) 0.23441(10) 0.0346(4) Uani 1 1 d . . .
H17 H 0.9485 0.1083 0.2292 0.042 Uiso 1 1 calc R . .
C36 C 1.0289(2) 0.25960(15) 0.22091(10) 0.0360(4) Uani 1 1 d . . .
H18 H 1.1119 0.2536 0.2068 0.043 Uiso 1 1 calc R . .
C37 C 1.00424(19) 0.35238(15) 0.22824(9) 0.0330(4) Uani 1 1 d . . .
C38 C 1.06910(19) 0.45567(15) 0.21654(10) 0.0346(4) Uani 1 1 d . . .
C39 C 1.1896(2) 0.49579(16) 0.19101(10) 0.0412(5) Uani 1 1 d . . .
H19 H 1.2501 0.4576 0.1815 0.049 Uiso 1 1 calc R . .
C40 C 1.2196(2) 0.59275(17) 0.17981(12) 0.0470(5) Uani 1 1 d . . .
H20 H 1.3004 0.6200 0.1613 0.056 Uiso 1 1 calc R . .
C41 C 1.1340(2) 0.65063(17) 0.19511(12) 0.0487(5) Uani 1 1 d . . .
H21 H 1.1566 0.7165 0.1867 0.058 Uiso 1 1 calc R . .
C42 C 1.0151(2) 0.61320(16) 0.22273(11) 0.0421(5) Uani 1 1 d . . .
H22 H 0.9581 0.6542 0.2346 0.051 Uiso 1 1 calc R . .
C43 C 0.9812(2) 0.51541(15) 0.23259(10) 0.0354(4) Uani 1 1 d . . .
C44 C 0.8584(2) 0.45188(15) 0.25507(10) 0.0355(4) Uani 1 1 d . . .
C45 C 0.7371(2) 0.45924(16) 0.27481(11) 0.0390(5) Uani 1 1 d . . .
H23 H 0.7192 0.5227 0.2796 0.047 Uiso 1 1 calc R . .
C46 C 0.6377(2) 0.37214(15) 0.28826(10) 0.0374(5) Uani 1 1 d . . .
H24 H 0.5545 0.3785 0.3015 0.045 Uiso 1 1 calc R . .
C47 C 0.66111(19) 0.27927(14) 0.28226(9) 0.0317(4) Uani 1 1 d . . .
C48 C 0.78570(19) 0.27333(14) 0.26265(9) 0.0304(4) Uani 1 1 d . . .
C49 C 0.87997(19) 0.35652(15) 0.25003(10) 0.0335(4) Uani 1 1 d . . .
N1 N 0.3166(3) 0.2730(2) 0.08920(16) 0.0970(9) Uani 1 1 d . . .
C50 C 0.3082(3) 0.1883(2) 0.05345(15) 0.0655(7) Uani 1 1 d . . .
C51 C 0.2931(3) 0.0821(2) 0.00634(12) 0.0538(6) Uani 1 1 d . . .
C52 C 0.1668(3) 0.0226(2) -0.03904(13) 0.0574(7) Uani 1 1 d . . .
N2 N 0.0661(3) -0.0217(2) -0.07492(12) 0.0773(7) Uani 1 1 d . . .
C53 C 0.3955(2) 0.04148(18) 0.00351(11) 0.0472(6) Uani 1 1 d . . .
C54 C 0.5207(2) 0.10304(19) 0.04985(12) 0.0504(6) Uani 1 1 d . . .
H25 H 0.5330 0.1724 0.0837 0.060 Uiso 1 1 calc R . .
C55 C 0.3789(2) -0.06400(19) -0.04611(11) 0.0500(6) Uani 1 1 d . . .
H26 H 0.2960 -0.1067 -0.0766 0.060 Uiso 1 1 calc R . .
N3 N 0.3648(2) 0.44080(18) 0.54257(12) 0.0649(6) Uani 1 1 d . . .
C56 C 0.3294(2) 0.46964(19) 0.50094(13) 0.0501(6) Uani 1 1 d . . .
C57 C 0.2814(2) 0.50282(18) 0.44827(11) 0.0477(5) Uani 1 1 d . . .
C58 C 0.3221(2) 0.4689(2) 0.37834(13) 0.0642(7) Uani 1 1 d . . .
N4 N 0.3527(3) 0.4416(3) 0.32213(13) 0.0954(9) Uani 1 1 d . . .
C59 C 0.2011(2) 0.56446(16) 0.46379(11) 0.0418(5) Uani 1 1 d . . .
C60 C 0.1608(2) 0.59863(16) 0.53429(11) 0.0401(5) Uani 1 1 d . . .
H27 H 0.1915 0.5797 0.5714 0.048 Uiso 1 1 calc R . .
C61 C 0.0802(2) 0.65691(16) 0.54821(11) 0.0403(5) Uani 1 1 d . . .
H28 H 0.0550 0.6787 0.5950 0.048 Uiso 1 1 calc R . .
C62 C 0.0315(2) 0.68685(16) 0.49324(11) 0.0407(5) Uani 1 1 d . . .
C63 C 0.0742(2) 0.65418(17) 0.42327(11) 0.0464(5) Uani 1 1 d . . .
H29 H 0.0453 0.6745 0.3865 0.056 Uiso 1 1 calc R . .
C64 C 0.1542(2) 0.59549(18) 0.40915(11) 0.0458(5) Uani 1 1 d . . .
H30 H 0.1800 0.5742 0.3624 0.055 Uiso 1 1 calc R . .
N5 N -0.1421(2) 0.8019(2) 0.62782(13) 0.0823(8) Uani 1 1 d . . .
C65 C -0.1006(2) 0.7774(2) 0.57424(14) 0.0576(6) Uani 1 1 d . . .
C66 C -0.0524(2) 0.74475(18) 0.50643(12) 0.0492(5) Uani 1 1 d . . .
C67 C -0.1003(3) 0.7751(2) 0.45194(15) 0.0657(7) Uani 1 1 d . . .
N6 N -0.1384(3) 0.7982(2) 0.40815(14) 0.0991(9) Uani 1 1 d . . .
Cl1 Cl 0.06733(7) 0.15477(6) 0.78989(4) 0.0734(2) Uani 1 1 d . . .
C68 C 0.2137(2) 0.2678(2) 0.81960(15) 0.0587(6) Uani 1 1 d . . .
C69 C 0.2375(3) 0.3330(3) 0.89017(17) 0.0756(8) Uani 1 1 d . . .
H31 H 0.1761 0.3168 0.9227 0.091 Uiso 1 1 calc R . .
C70 C 0.3557(4) 0.4251(3) 0.9134(2) 0.0954(11) Uani 1 1 d . . .
H32 H 0.3746 0.4721 0.9623 0.114 Uiso 1 1 calc R . .
C71 C 0.4429(3) 0.4471(3) 0.8662(2) 0.0907(11) Uani 1 1 d . . .
H33 H 0.5224 0.5093 0.8822 0.109 Uiso 1 1 calc R . .
C72 C 0.4162(3) 0.3792(3) 0.7952(2) 0.0788(9) Uani 1 1 d . . .
H34 H 0.4777 0.3948 0.7626 0.095 Uiso 1 1 calc R . .
C73 C 0.3004(3) 0.2886(2) 0.77128(16) 0.0663(7) Uani 1 1 d . . .
H35 H 0.2814 0.2418 0.7224 0.080 Uiso 1 1 calc R . .
C74 C 0.37855(19) -0.07213(15) 0.14332(9) 0.0320(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C32 1.521(3) . ?
C1 C16 1.526(2) . ?
C1 C47 1.529(3) . ?
C1 C2 1.697(2) . ?
C2 C19 1.520(3) . ?
C2 C34 1.522(3) . ?
C2 C3 1.523(2) . ?
C3 C4 1.383(2) . ?
C3 C17 1.400(2) . ?
C4 C5 1.423(3) . ?
C4 H1 0.9500 . ?
C5 C6 1.384(3) . ?
C5 H2 0.9500 . ?
C6 C18 1.402(3) . ?
C6 C7 1.473(3) . ?
C7 C8 1.391(3) . ?
C7 C12 1.428(3) . ?
C8 C9 1.385(3) . ?
C8 H3 0.9500 . ?
C9 C10 1.386(3) . ?
C9 H4 0.9500 . ?
C10 C11 1.391(3) . ?
C10 H5 0.9500 . ?
C11 C12 1.384(3) . ?
C11 H6 0.9500 . ?
C12 C13 1.488(3) . ?
C13 C14 1.375(3) . ?
C13 C18 1.412(2) . ?
C14 C15 1.435(3) . ?
C14 H7 0.9500 . ?
C15 C16 1.381(2) . ?
C15 H8 0.9500 . ?
C16 C17 1.398(2) . ?
C17 C18 1.368(2) . ?
C19 C20 1.381(2) . ?
C19 C33 1.404(2) . ?
C20 C21 1.433(3) . ?
C20 H9 0.9500 . ?
C21 C22 1.383(3) . ?
C21 H10 0.9500 . ?
C22 C74 1.409(2) . ?
C22 C23 1.482(3) . ?
C23 C24 1.383(3) . ?
C23 C28 1.427(3) . ?
C24 C25 1.394(3) . ?
C24 H11 0.9500 . ?
C25 C26 1.374(3) . ?
C25 H12 0.9500 . ?
C26 C27 1.384(3) . ?
C26 H13 0.9500 . ?
C27 C28 1.388(3) . ?
C27 H14 0.9500 . ?
C28 C29 1.481(3) . ?
C29 C30 1.386(3) . ?
C29 C74 1.397(3) . ?
C30 C31 1.424(3) . ?
C30 H15 0.9500 . ?
C31 C32 1.385(3) . ?
C31 H16 0.9500 . ?
C32 C33 1.402(2) . ?
C33 C74 1.368(3) . ?
C34 C35 1.379(2) . ?
C34 C48 1.403(2) . ?
C35 C36 1.440(3) . ?
C35 H17 0.9500 . ?
C36 C37 1.379(3) . ?
C36 H18 0.9500 . ?
C37 C49 1.408(2) . ?
C37 C38 1.485(3) . ?
C38 C39 1.393(3) . ?
C38 C43 1.427(3) . ?
C39 C40 1.389(3) . ?
C39 H19 0.9500 . ?
C40 C41 1.386(3) . ?
C40 H20 0.9500 . ?
C41 C42 1.392(3) . ?
C41 H21 0.9500 . ?
C42 C43 1.383(3) . ?
C42 H22 0.9500 . ?
C43 C44 1.484(3) . ?
C44 C45 1.378(3) . ?
C44 C49 1.408(2) . ?
C45 C46 1.433(3) . ?
C45 H23 0.9500 . ?
C46 C47 1.379(2) . ?
C46 H24 0.9500 . ?
C47 C48 1.406(2) . ?
C48 C49 1.363(3) . ?
N1 C50 1.142(3) . ?
C50 C51 1.432(4) . ?
C51 C53 1.383(3) . ?
C51 C52 1.431(4) . ?
C52 N2 1.136(3) . ?
C53 C54 1.432(3) . ?
C53 C55 1.437(3) . ?
C54 C55 1.346(3) 2_655 ?
C54 H25 0.9500 . ?
C55 C54 1.346(3) 2_655 ?
C55 H26 0.9500 . ?
N3 C56 1.143(3) . ?
C56 C57 1.429(3) . ?
C57 C59 1.378(3) . ?
C57 C58 1.434(3) . ?
C58 N4 1.143(3) . ?
C59 C64 1.437(3) . ?
C59 C60 1.442(3) . ?
C60 C61 1.344(3) . ?
C60 H27 0.9500 . ?
C61 C62 1.440(3) . ?
C61 H28 0.9500 . ?
C62 C66 1.370(3) . ?
C62 C63 1.442(3) . ?
C63 C64 1.342(3) . ?
C63 H29 0.9500 . ?
C64 H30 0.9500 . ?
N5 C65 1.146(3) . ?
C65 C66 1.432(3) . ?
C66 C67 1.433(3) . ?
C67 N6 1.137(3) . ?
Cl1 C68 1.738(3) . ?
C68 C69 1.364(4) . ?
C68 C73 1.371(3) . ?
C69 C70 1.409(4) . ?
C69 H31 0.9500 . ?
C70 C71 1.361(4) . ?
C70 H32 0.9500 . ?
C71 C72 1.381(4) . ?
C71 H33 0.9500 . ?
C72 C73 1.383(4) . ?
C72 H34 0.9500 . ?
C73 H35 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C32 C1 C16 114.56(15) . . ?
C32 C1 C47 115.07(15) . . ?
C16 C1 C47 114.83(15) . . ?
C32 C1 C2 103.53(13) . . ?
C16 C1 C2 103.32(13) . . ?
C47 C1 C2 103.27(13) . . ?
C19 C2 C34 116.51(14) . . ?
C19 C2 C3 113.58(15) . . ?
C34 C2 C3 114.36(15) . . ?
C19 C2 C1 103.22(14) . . ?
C34 C2 C1 103.52(13) . . ?
C3 C2 C1 103.37(13) . . ?
C4 C3 C17 117.72(16) . . ?
C4 C3 C2 134.69(16) . . ?
C17 C3 C2 107.59(14) . . ?
C3 C4 C5 121.17(16) . . ?
C3 C4 H1 119.4 . . ?
C5 C4 H1 119.4 . . ?
C6 C5 C4 120.75(17) . . ?
C6 C5 H2 119.6 . . ?
C4 C5 H2 119.6 . . ?
C5 C6 C18 116.65(17) . . ?
C5 C6 C7 138.80(18) . . ?
C18 C6 C7 104.55(16) . . ?
C8 C7 C12 120.18(17) . . ?
C8 C7 C6 131.26(19) . . ?
C12 C7 C6 108.56(16) . . ?
C9 C8 C7 118.3(2) . . ?
C9 C8 H3 120.9 . . ?
C7 C8 H3 120.9 . . ?
C8 C9 C10 121.6(2) . . ?
C8 C9 H4 119.2 . . ?
C10 C9 H4 119.2 . . ?
C9 C10 C11 121.06(19) . . ?
C9 C10 H5 119.5 . . ?
C11 C10 H5 119.5 . . ?
C12 C11 C10 118.4(2) . . ?
C12 C11 H6 120.8 . . ?
C10 C11 H6 120.8 . . ?
C11 C12 C7 120.47(18) . . ?
C11 C12 C13 131.01(19) . . ?
C7 C12 C13 108.52(15) . . ?
C14 C13 C18 117.29(17) . . ?
C14 C13 C12 139.03(17) . . ?
C18 C13 C12 103.65(16) . . ?
C13 C14 C15 120.54(16) . . ?
C13 C14 H7 119.7 . . ?
C15 C14 H7 119.7 . . ?
C16 C15 C14 120.90(17) . . ?
C16 C15 H8 119.5 . . ?
C14 C15 H8 119.5 . . ?
C15 C16 C17 117.89(16) . . ?
C15 C16 C1 134.59(16) . . ?
C17 C16 C1 107.52(14) . . ?
C18 C17 C16 121.13(16) . . ?
C18 C17 C3 120.67(16) . . ?
C16 C17 C3 118.19(16) . . ?
C17 C18 C6 123.04(16) . . ?
C17 C18 C13 122.24(17) . . ?
C6 C18 C13 114.71(16) . . ?
C20 C19 C33 117.57(17) . . ?
C20 C19 C2 134.48(17) . . ?
C33 C19 C2 107.89(15) . . ?
C19 C20 C21 121.03(18) . . ?
C19 C20 H9 119.5 . . ?
C21 C20 H9 119.5 . . ?
C22 C21 C20 120.83(16) . . ?
C22 C21 H10 119.6 . . ?
C20 C21 H10 119.6 . . ?
C21 C22 C74 116.81(18) . . ?
C21 C22 C23 139.20(17) . . ?
C74 C22 C23 103.96(16) . . ?
C24 C23 C28 120.0(2) . . ?
C24 C23 C22 131.6(2) . . ?
C28 C23 C22 108.36(16) . . ?
C23 C24 C25 118.7(2) . . ?
C23 C24 H11 120.7 . . ?
C25 C24 H11 120.7 . . ?
C26 C25 C24 121.2(2) . . ?
C26 C25 H12 119.4 . . ?
C24 C25 H12 119.4 . . ?
C25 C26 C27 121.2(2) . . ?
C25 C26 H13 119.4 . . ?
C27 C26 H13 119.4 . . ?
C26 C27 C28 118.8(2) . . ?
C26 C27 H14 120.6 . . ?
C28 C27 H14 120.6 . . ?
C27 C28 C23 120.08(19) . . ?
C27 C28 C29 131.31(19) . . ?
C23 C28 C29 108.59(18) . . ?
C30 C29 C74 116.96(18) . . ?
C30 C29 C28 138.86(19) . . ?
C74 C29 C28 104.18(16) . . ?
C29 C30 C31 120.86(17) . . ?
C29 C30 H15 119.6 . . ?
C31 C30 H15 119.6 . . ?
C32 C31 C30 120.86(16) . . ?
C32 C31 H16 119.6 . . ?
C30 C31 H16 119.6 . . ?
C31 C32 C33 117.57(17) . . ?
C31 C32 C1 134.72(16) . . ?
C33 C32 C1 107.66(15) . . ?
C74 C33 C32 121.12(17) . . ?
C74 C33 C19 121.24(16) . . ?
C32 C33 C19 117.64(17) . . ?
C35 C34 C48 117.59(17) . . ?
C35 C34 C2 134.57(15) . . ?
C48 C34 C2 107.84(15) . . ?
C34 C35 C36 121.06(16) . . ?
C34 C35 H17 119.5 . . ?
C36 C35 H17 119.5 . . ?
C37 C36 C35 120.51(17) . . ?
C37 C36 H18 119.7 . . ?
C35 C36 H18 119.7 . . ?
C36 C37 C49 116.91(17) . . ?
C36 C37 C38 138.87(17) . . ?
C49 C37 C38 104.15(15) . . ?
C39 C38 C43 120.05(18) . . ?
C39 C38 C37 131.40(18) . . ?
C43 C38 C37 108.47(16) . . ?
C40 C39 C38 118.58(19) . . ?
C40 C39 H19 120.7 . . ?
C38 C39 H19 120.7 . . ?
C41 C40 C39 121.39(19) . . ?
C41 C40 H20 119.3 . . ?
C39 C40 H20 119.3 . . ?
C40 C41 C42 120.69(19) . . ?
C40 C41 H21 119.7 . . ?
C42 C41 H21 119.7 . . ?
C43 C42 C41 119.04(19) . . ?
C43 C42 H22 120.5 . . ?
C41 C42 H22 120.5 . . ?
C42 C43 C38 120.19(18) . . ?
C42 C43 C44 131.12(18) . . ?
C38 C43 C44 108.61(16) . . ?
C45 C44 C49 117.06(17) . . ?
C45 C44 C43 138.78(17) . . ?
C49 C44 C43 104.08(16) . . ?
C44 C45 C46 120.70(17) . . ?
C44 C45 H23 119.6 . . ?
C46 C45 H23 119.6 . . ?
C47 C46 C45 120.98(17) . . ?
C47 C46 H24 119.5 . . ?
C45 C46 H24 119.5 . . ?
C46 C47 C48 117.65(17) . . ?
C46 C47 C1 134.73(17) . . ?
C48 C47 C1 107.63(14) . . ?
C49 C48 C34 121.13(16) . . ?
C49 C48 C47 121.12(16) . . ?
C34 C48 C47 117.73(17) . . ?
C48 C49 C37 122.80(16) . . ?
C48 C49 C44 122.48(17) . . ?
C37 C49 C44 114.68(17) . . ?
N1 C50 C51 177.4(3) . . ?
C53 C51 C52 122.4(2) . . ?
C53 C51 C50 122.0(2) . . ?
C52 C51 C50 115.5(2) . . ?
N2 C52 C51 177.8(3) . . ?
C51 C53 C54 121.0(2) . . ?
C51 C53 C55 120.7(2) . . ?
C54 C53 C55 118.26(19) . . ?
C55 C54 C53 120.9(2) 2_655 . ?
C55 C54 H25 119.5 2_655 . ?
C53 C54 H25 119.5 . . ?
C54 C55 C53 120.8(2) 2_655 . ?
C54 C55 H26 119.6 2_655 . ?
C53 C55 H26 119.6 . . ?
N3 C56 C57 178.3(3) . . ?
C59 C57 C56 121.98(19) . . ?
C59 C57 C58 121.8(2) . . ?
C56 C57 C58 116.26(19) . . ?
N4 C58 C57 179.0(2) . . ?
C57 C59 C64 120.24(19) . . ?
C57 C59 C60 121.5(2) . . ?
C64 C59 C60 118.23(18) . . ?
C61 C60 C59 120.83(19) . . ?
C61 C60 H27 119.6 . . ?
C59 C60 H27 119.6 . . ?
C60 C61 C62 121.05(18) . . ?
C60 C61 H28 119.5 . . ?
C62 C61 H28 119.5 . . ?
C66 C62 C61 121.60(18) . . ?
C66 C62 C63 120.56(19) . . ?
C61 C62 C63 117.84(18) . . ?
C64 C63 C62 121.2(2) . . ?
C64 C63 H29 119.4 . . ?
C62 C63 H29 119.4 . . ?
C63 C64 C59 120.84(19) . . ?
C63 C64 H30 119.6 . . ?
C59 C64 H30 119.6 . . ?
N5 C65 C66 178.5(3) . . ?
C62 C66 C65 123.1(2) . . ?
C62 C66 C67 121.7(2) . . ?
C65 C66 C67 115.2(2) . . ?
N6 C67 C66 179.3(3) . . ?
C69 C68 C73 122.5(3) . . ?
C69 C68 Cl1 118.6(2) . . ?
C73 C68 Cl1 118.9(2) . . ?
C68 C69 C70 118.1(3) . . ?
C68 C69 H31 120.9 . . ?
C70 C69 H31 120.9 . . ?
C71 C70 C69 120.2(3) . . ?
C71 C70 H32 119.9 . . ?
C69 C70 H32 119.9 . . ?
C70 C71 C72 120.2(3) . . ?
C70 C71 H33 119.9 . . ?
C72 C71 H33 119.9 . . ?
C71 C72 C73 120.4(3) . . ?
C71 C72 H34 119.8 . . ?
C73 C72 H34 119.8 . . ?
C68 C73 C72 118.6(3) . . ?
C68 C73 H35 120.7 . . ?
C72 C73 H35 120.7 . . ?
C33 C74 C29 122.60(16) . . ?
C33 C74 C22 122.50(17) . . ?
C29 C74 C22 114.90(18) . . ?

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
C32 C1 C2 C19 -1.09(16) . . . . ?
C16 C1 C2 C19 118.66(15) . . . . ?
C47 C1 C2 C19 -121.39(15) . . . . ?
C32 C1 C2 C34 120.79(15) . . . . ?
C16 C1 C2 C34 -119.46(15) . . . . ?
C47 C1 C2 C34 0.49(17) . . . . ?
C32 C1 C2 C3 -119.66(15) . . . . ?
C16 C1 C2 C3 0.09(18) . . . . ?
C47 C1 C2 C3 120.04(15) . . . . ?
C19 C2 C3 C4 69.6(3) . . . . ?
C34 C2 C3 C4 -67.5(3) . . . . ?
C1 C2 C3 C4 -179.3(2) . . . . ?
C19 C2 C3 C17 -110.80(17) . . . . ?
C34 C2 C3 C17 112.12(17) . . . . ?
C1 C2 C3 C17 0.32(19) . . . . ?
C17 C3 C4 C5 -0.3(3) . . . . ?
C2 C3 C4 C5 179.3(2) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C4 C5 C6 C18 1.1(3) . . . . ?
C4 C5 C6 C7 -178.4(2) . . . . ?
C5 C6 C7 C8 0.5(4) . . . . ?
C18 C6 C7 C8 -179.0(2) . . . . ?
C5 C6 C7 C12 -179.9(2) . . . . ?
C18 C6 C7 C12 0.5(2) . . . . ?
C12 C7 C8 C9 0.3(3) . . . . ?
C6 C7 C8 C9 179.8(2) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C8 C9 C10 C11 0.0(4) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C10 C11 C12 C7 0.4(3) . . . . ?
C10 C11 C12 C13 -179.3(2) . . . . ?
C8 C7 C12 C11 -0.5(3) . . . . ?
C6 C7 C12 C11 179.93(18) . . . . ?
C8 C7 C12 C13 179.25(18) . . . . ?
C6 C7 C12 C13 -0.4(2) . . . . ?
C11 C12 C13 C14 1.8(4) . . . . ?
C7 C12 C13 C14 -177.9(2) . . . . ?
C11 C12 C13 C18 179.7(2) . . . . ?
C7 C12 C13 C18 0.1(2) . . . . ?
C18 C13 C14 C15 -0.2(3) . . . . ?
C12 C13 C14 C15 177.6(2) . . . . ?
C13 C14 C15 C16 0.1(3) . . . . ?
C14 C15 C16 C17 0.4(3) . . . . ?
C14 C15 C16 C1 -180.0(2) . . . . ?
C32 C1 C16 C15 -68.3(3) . . . . ?
C47 C1 C16 C15 68.2(3) . . . . ?
C2 C1 C16 C15 179.9(2) . . . . ?
C32 C1 C16 C17 111.41(17) . . . . ?
C47 C1 C16 C17 -112.15(18) . . . . ?
C2 C1 C16 C17 -0.47(19) . . . . ?
C15 C16 C17 C18 -0.8(3) . . . . ?
C1 C16 C17 C18 179.47(17) . . . . ?
C15 C16 C17 C3 -179.49(17) . . . . ?
C1 C16 C17 C3 0.8(2) . . . . ?
C4 C3 C17 C18 0.3(3) . . . . ?
C2 C3 C17 C18 -179.41(17) . . . . ?
C4 C3 C17 C16 178.97(17) . . . . ?
C2 C3 C17 C16 -0.7(2) . . . . ?
C16 C17 C18 C6 -178.18(19) . . . . ?
C3 C17 C18 C6 0.5(3) . . . . ?
C16 C17 C18 C13 0.8(3) . . . . ?
C3 C17 C18 C13 179.42(18) . . . . ?
C5 C6 C18 C17 -1.2(3) . . . . ?
C7 C6 C18 C17 178.50(18) . . . . ?
C5 C6 C18 C13 179.81(17) . . . . ?
C7 C6 C18 C13 -0.5(2) . . . . ?
C14 C13 C18 C17 -0.3(3) . . . . ?
C12 C13 C18 C17 -178.73(18) . . . . ?
C14 C13 C18 C6 178.77(18) . . . . ?
C12 C13 C18 C6 0.3(2) . . . . ?
C34 C2 C19 C20 69.8(3) . . . . ?
C3 C2 C19 C20 -66.3(3) . . . . ?
C1 C2 C19 C20 -177.48(18) . . . . ?
C34 C2 C19 C33 -112.91(16) . . . . ?
C3 C2 C19 C33 110.98(16) . . . . ?
C1 C2 C19 C33 -0.24(17) . . . . ?
C33 C19 C20 C21 -1.1(3) . . . . ?
C2 C19 C20 C21 175.93(17) . . . . ?
C19 C20 C21 C22 0.9(3) . . . . ?
C20 C21 C22 C74 0.2(3) . . . . ?
C20 C21 C22 C23 177.8(2) . . . . ?
C21 C22 C23 C24 1.3(4) . . . . ?
C74 C22 C23 C24 179.1(2) . . . . ?
C21 C22 C23 C28 -177.2(2) . . . . ?
C74 C22 C23 C28 0.54(19) . . . . ?
C28 C23 C24 C25 0.2(3) . . . . ?
C22 C23 C24 C25 -178.2(2) . . . . ?
C23 C24 C25 C26 1.5(4) . . . . ?
C24 C25 C26 C27 -2.1(4) . . . . ?
C25 C26 C27 C28 0.8(4) . . . . ?
C26 C27 C28 C23 1.0(3) . . . . ?
C26 C27 C28 C29 179.0(2) . . . . ?
C24 C23 C28 C27 -1.5(3) . . . . ?
C22 C23 C28 C27 177.23(18) . . . . ?
C24 C23 C28 C29 -179.95(18) . . . . ?
C22 C23 C28 C29 -1.2(2) . . . . ?
C27 C28 C29 C30 3.0(4) . . . . ?
C23 C28 C29 C30 -178.8(2) . . . . ?
C27 C28 C29 C74 -176.8(2) . . . . ?
C23 C28 C29 C74 1.4(2) . . . . ?
C74 C29 C30 C31 -0.1(3) . . . . ?
C28 C29 C30 C31 -179.9(2) . . . . ?
C29 C30 C31 C32 0.7(3) . . . . ?
C30 C31 C32 C33 -0.1(3) . . . . ?
C30 C31 C32 C1 -177.27(18) . . . . ?
C16 C1 C32 C31 67.6(3) . . . . ?
C47 C1 C32 C31 -68.7(3) . . . . ?
C2 C1 C32 C31 179.39(19) . . . . ?
C16 C1 C32 C33 -109.71(16) . . . . ?
C47 C1 C32 C33 113.95(16) . . . . ?
C2 C1 C32 C33 2.03(17) . . . . ?
C31 C32 C33 C74 -1.1(3) . . . . ?
C1 C32 C33 C74 176.77(15) . . . . ?
C31 C32 C33 C19 179.60(15) . . . . ?
C1 C32 C33 C19 -2.5(2) . . . . ?
C20 C19 C33 C74 0.2(3) . . . . ?
C2 C19 C33 C74 -177.55(15) . . . . ?
C20 C19 C33 C32 179.52(15) . . . . ?
C2 C19 C33 C32 1.7(2) . . . . ?
C19 C2 C34 C35 -67.1(3) . . . . ?
C3 C2 C34 C35 68.7(3) . . . . ?
C1 C2 C34 C35 -179.6(2) . . . . ?
C19 C2 C34 C48 112.66(17) . . . . ?
C3 C2 C34 C48 -111.56(16) . . . . ?
C1 C2 C34 C48 0.15(18) . . . . ?
C48 C34 C35 C36 -0.7(3) . . . . ?
C2 C34 C35 C36 179.08(19) . . . . ?
C34 C35 C36 C37 0.1(3) . . . . ?
C35 C36 C37 C49 0.7(3) . . . . ?
C35 C36 C37 C38 -175.5(2) . . . . ?
C36 C37 C38 C39 0.4(4) . . . . ?
C49 C37 C38 C39 -176.0(2) . . . . ?
C36 C37 C38 C43 177.1(2) . . . . ?
C49 C37 C38 C43 0.6(2) . . . . ?
C43 C38 C39 C40 -1.8(3) . . . . ?
C37 C38 C39 C40 174.49(19) . . . . ?
C38 C39 C40 C41 1.6(3) . . . . ?
C39 C40 C41 C42 0.4(3) . . . . ?
C40 C41 C42 C43 -2.1(3) . . . . ?
C41 C42 C43 C38 1.8(3) . . . . ?
C41 C42 C43 C44 -174.5(2) . . . . ?
C39 C38 C43 C42 0.1(3) . . . . ?
C37 C38 C43 C42 -176.93(18) . . . . ?
C39 C38 C43 C44 177.21(17) . . . . ?
C37 C38 C43 C44 0.1(2) . . . . ?
C42 C43 C44 C45 -0.8(4) . . . . ?
C38 C43 C44 C45 -177.4(2) . . . . ?
C42 C43 C44 C49 175.8(2) . . . . ?
C38 C43 C44 C49 -0.8(2) . . . . ?
C49 C44 C45 C46 -1.0(3) . . . . ?
C43 C44 C45 C46 175.3(2) . . . . ?
C44 C45 C46 C47 0.4(3) . . . . ?
C45 C46 C47 C48 0.1(3) . . . . ?
C45 C46 C47 C1 -179.51(19) . . . . ?
C32 C1 C47 C46 66.6(3) . . . . ?
C16 C1 C47 C46 -69.6(3) . . . . ?
C2 C1 C47 C46 178.7(2) . . . . ?
C32 C1 C47 C48 -113.02(17) . . . . ?
C16 C1 C47 C48 110.76(17) . . . . ?
C2 C1 C47 C48 -0.95(18) . . . . ?
C35 C34 C48 C49 0.5(3) . . . . ?
C2 C34 C48 C49 -179.36(17) . . . . ?
C35 C34 C48 C47 178.95(16) . . . . ?
C2 C34 C48 C47 -0.9(2) . . . . ?
C46 C47 C48 C49 0.0(3) . . . . ?
C1 C47 C48 C49 179.71(16) . . . . ?
C46 C47 C48 C34 -178.49(17) . . . . ?
C1 C47 C48 C34 1.2(2) . . . . ?
C34 C48 C49 C37 0.4(3) . . . . ?
C47 C48 C49 C37 -178.08(17) . . . . ?
C34 C48 C49 C44 177.82(17) . . . . ?
C47 C48 C49 C44 -0.6(3) . . . . ?
C36 C37 C49 C48 -0.9(3) . . . . ?
C38 C37 C49 C48 176.46(17) . . . . ?
C36 C37 C49 C44 -178.58(17) . . . . ?
C38 C37 C49 C44 -1.2(2) . . . . ?
C45 C44 C49 C48 1.1(3) . . . . ?
C43 C44 C49 C48 -176.38(17) . . . . ?
C45 C44 C49 C37 178.75(17) . . . . ?
C43 C44 C49 C37 1.3(2) . . . . ?
N1 C50 C51 C53 153(7) . . . . ?
N1 C50 C51 C52 -25(7) . . . . ?
C53 C51 C52 N2 -152(7) . . . . ?
C50 C51 C52 N2 26(7) . . . . ?
C52 C51 C53 C54 -179.79(19) . . . . ?
C50 C51 C53 C54 2.3(3) . . . . ?
C52 C51 C53 C55 0.1(3) . . . . ?
C50 C51 C53 C55 -177.8(2) . . . . ?
C51 C53 C54 C55 -178.84(19) . . . 2_655 ?
C55 C53 C54 C55 1.3(3) . . . 2_655 ?
C51 C53 C55 C54 178.84(19) . . . 2_655 ?
C54 C53 C55 C54 -1.3(3) . . . 2_655 ?
N3 C56 C57 C59 89(8) . . . . ?
N3 C56 C57 C58 -91(8) . . . . ?
C59 C57 C58 N4 -38(20) . . . . ?
C56 C57 C58 N4 142(20) . . . . ?
C56 C57 C59 C64 -179.5(2) . . . . ?
C58 C57 C59 C64 0.8(3) . . . . ?
C56 C57 C59 C60 -0.2(3) . . . . ?
C58 C57 C59 C60 -179.8(2) . . . . ?
C57 C59 C60 C61 -178.7(2) . . . . ?
C64 C59 C60 C61 0.7(3) . . . . ?
C59 C60 C61 C62 0.1(3) . . . . ?
C60 C61 C62 C66 178.9(2) . . . . ?
C60 C61 C62 C63 -1.3(3) . . . . ?
C66 C62 C63 C64 -178.6(2) . . . . ?
C61 C62 C63 C64 1.6(3) . . . . ?
C62 C63 C64 C59 -0.8(3) . . . . ?
C57 C59 C64 C63 179.0(2) . . . . ?
C60 C59 C64 C63 -0.4(3) . . . . ?
C61 C62 C66 C65 -1.7(3) . . . . ?
C63 C62 C66 C65 178.5(2) . . . . ?
C61 C62 C66 C67 179.6(2) . . . . ?
C63 C62 C66 C67 -0.2(3) . . . . ?
N5 C65 C66 C62 -112(11) . . . . ?
N5 C65 C66 C67 67(11) . . . . ?
C62 C66 C67 N6 39(28) . . . . ?
C65 C66 C67 N6 -140(28) . . . . ?
C73 C68 C69 C70 0.3(4) . . . . ?
Cl1 C68 C69 C70 -179.3(2) . . . . ?
C68 C69 C70 C71 -0.2(4) . . . . ?
C69 C70 C71 C72 -0.1(5) . . . . ?
C70 C71 C72 C73 0.3(4) . . . . ?
C69 C68 C73 C72 -0.1(4) . . . . ?
Cl1 C68 C73 C72 179.50(18) . . . . ?
C71 C72 C73 C68 -0.3(4) . . . . ?
C32 C33 C74 C29 1.8(3) . . . . ?
C19 C33 C74 C29 -178.95(16) . . . . ?
C32 C33 C74 C22 -178.37(16) . . . . ?
C19 C33 C74 C22 0.9(3) . . . . ?
C30 C29 C74 C33 -1.1(3) . . . . ?
C28 C29 C74 C33 178.75(16) . . . . ?
C30 C29 C74 C22 179.02(16) . . . . ?
C28 C29 C74 C22 -1.1(2) . . . . ?
C21 C22 C74 C33 -1.1(3) . . . . ?
C23 C22 C74 C33 -179.47(16) . . . . ?
C21 C22 C74 C29 178.77(15) . . . . ?
C23 C22 C74 C29 0.4(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.071
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chlorobenzene'
