# Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is (C) The Royal Society of Chemistry 2010

data_global

_journal_coden_Cambridge         1145

loop_
_publ_author_name
'Chiang, Long'
'Hamblin, Michael'
'Wilson, Brian'

_publ_contact_author_name        'Chiang, Long'
_publ_contact_author_email       Long_Chiang@uml.edu

_publ_section_title              
;
Synthesis and characterization of highly
photoresponsive fullerenyl dyads with a close chromophore
antenna\^aC60 contact and effective photodynamic potential
;

# Attachment '- CIF.txt'

data_ic8603
_database_code_depnum_ccdc_archive 'CCDC 762136'
#TrackingRef '- CIF.txt'

_audit_creation_method           SHELXL
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C98.25 H36 N3 O1.50 S0.25'
_chemical_formula_weight         1290.32
_chemical_melting_point          ?
_chemical_compound_source        ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   22.0080(2)
_cell_length_b                   9.98300(10)
_cell_length_c                   28.1780(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.4330(10)
_cell_angle_gamma                90.00
_cell_volume                     6179.76(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    76822
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2650
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_T_max  0.991

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\f-\w scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34057
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10878
_reflns_number_observed          6095
_reflns_observed_criterion       >2sigma(I)

_computing_data_collection       'Nonius COLLECT'
_computing_cell_refinement       'Denzo-SMN & Scalepack'
_computing_data_reduction        'Denzo-SMN & Scalepack'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics    SHELX
_computing_publication_material  SHELX

_refine_special_details          
;
Refinement on F^2^ for ALL reflections except for 74 with very negative F^2^
or flagged by the user for potential systematic errors. Weighted R-factors
wR and all goodnesses of fit S are based on F^2^, conventional R-factors R
are based on F, with F set to zero for negative F^2^. The observed criterion
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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 w=1/[\s^2^(Fo^2^)+(0.1286P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0180(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         10804
_refine_ls_number_parameters     928
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1488
_refine_ls_R_factor_obs          0.0831
_refine_ls_wR_factor_all         0.2336
_refine_ls_wR_factor_obs         0.1932
_refine_ls_goodness_of_fit_all   1.098
_refine_ls_goodness_of_fit_obs   1.260
_refine_ls_restrained_S_all      1.109
_refine_ls_restrained_S_obs      1.260
_refine_ls_shift/esd_max         0.110
_refine_ls_shift/esd_mean        0.004

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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
N1 N 0.0572(2) 0.6034(3) 0.50114(12) 0.0670(9) Uani 1 d . .
N2 N 0.0432(2) 0.4331(3) 0.64090(13) 0.0734(10) Uani 1 d . .
N3 N 0.4265(2) -0.2277(4) 0.73863(12) 0.0733(10) Uani 1 d . .
C1 C 0.14327(14) 0.3465(3) 0.46202(11) 0.0396(8) Uani 1 d . .
C2 C 0.19430(15) 0.2427(3) 0.48315(11) 0.0412(8) Uani 1 d . .
C3 C 0.24869(15) 0.2258(3) 0.45495(11) 0.0457(8) Uani 1 d . .
C4 C 0.2592(2) 0.3039(4) 0.41605(12) 0.0500(9) Uani 1 d . .
C5 C 0.2128(2) 0.4006(3) 0.39695(12) 0.0504(9) Uani 1 d . .
C6 C 0.1577(2) 0.4127(3) 0.41728(11) 0.0452(9) Uani 1 d . .
C7 C 0.1022(2) 0.4197(3) 0.38712(12) 0.0485(9) Uani 1 d . .
C8 C 0.0559(2) 0.3453(3) 0.40926(12) 0.0475(9) Uani 1 d . .
C9 C 0.08157(14) 0.2906(3) 0.45345(11) 0.0411(8) Uani 1 d . .
C10 C 0.06511(15) 0.1632(3) 0.46702(12) 0.0463(8) Uani 1 d . .
C11 C 0.1112(2) 0.0682(3) 0.48638(11) 0.0473(9) Uani 1 d . .
C12 C 0.1718(2) 0.1048(3) 0.49134(10) 0.0435(8) Uani 1 d . .
C13 C 0.2176(2) 0.0128(3) 0.47662(11) 0.0499(9) Uani 1 d . .
C14 C 0.2645(2) 0.0873(4) 0.45470(12) 0.0500(9) Uani 1 d . .
C15 C 0.2939(2) 0.0320(4) 0.41682(13) 0.0572(10) Uani 1 d . .
C16 C 0.3059(2) 0.1142(4) 0.37717(13) 0.0604(10) Uani 1 d . .
C17 C 0.2884(2) 0.2477(4) 0.37668(13) 0.0575(10) Uani 1 d . .
C18 C 0.2615(2) 0.3056(4) 0.33314(14) 0.0599(10) Uani 1 d . .
C19 C 0.2146(2) 0.3993(3) 0.34585(13) 0.0557(10) Uani 1 d . .
C20 C 0.1618(2) 0.4108(3) 0.31694(12) 0.0556(10) Uani 1 d . .
C21 C 0.1039(2) 0.4220(3) 0.33802(13) 0.0583(11) Uani 1 d . .
C22 C 0.0594(2) 0.3482(4) 0.30910(13) 0.0589(10) Uani 1 d . .
C23 C 0.0146(2) 0.2758(4) 0.32986(14) 0.0617(11) Uani 1 d . .
C24 C 0.0124(2) 0.2740(4) 0.38181(13) 0.0559(10) Uani 1 d . .
C25 C -0.0054(2) 0.1443(4) 0.39616(14) 0.0599(10) Uani 1 d . .
C26 C 0.0207(2) 0.0887(4) 0.43782(14) 0.0567(10) Uani 1 d . .
C27 C 0.0387(2) -0.0515(4) 0.43905(15) 0.0625(11) Uani 1 d . .
C28 C 0.0942(2) -0.0629(3) 0.46864(13) 0.0552(10) Uani 1 d . .
C29 C 0.1387(2) -0.1537(3) 0.45618(13) 0.0612(11) Uani 1 d . .
C30 C 0.2018(2) -0.1158(4) 0.46055(12) 0.0586(10) Uani 1 d . .
C31 C 0.2320(2) -0.1739(4) 0.42097(14) 0.0638(11) Uani 1 d . .
C32 C 0.2771(2) -0.1010(4) 0.40004(14) 0.0641(11) Uani 1 d . .
C33 C 0.2791(2) -0.0998(4) 0.34852(14) 0.0647(11) Uani 1 d . .
C34 C 0.2970(2) 0.0333(4) 0.33435(14) 0.0644(11) Uani 1 d . .
C35 C 0.2711(2) 0.0892(4) 0.29311(13) 0.0636(11) Uani 1 d . .
C36 C 0.2529(2) 0.2281(4) 0.29225(13) 0.0629(11) Uani 1 d . .
C37 C 0.1980(2) 0.2401(4) 0.26249(12) 0.0592(10) Uani 1 d . .
C38 C 0.1533(2) 0.3293(4) 0.27469(12) 0.0625(11) Uani 1 d . .
C39 C 0.0901(2) 0.2916(4) 0.26931(12) 0.0619(11) Uani 1 d . .
C40 C 0.0737(2) 0.1656(4) 0.25279(13) 0.0646(11) Uani 1 d . .
C41 C 0.0270(2) 0.0906(4) 0.27463(14) 0.0669(12) Uani 1 d . .
C42 C -0.0024(2) 0.1453(4) 0.31270(15) 0.0668(11) Uani 1 d . .
C43 C -0.0148(2) 0.0623(5) 0.3536(2) 0.0683(12) Uani 1 d . .
C44 C 0.0028(2) -0.0711(5) 0.3548(2) 0.0736(12) Uani 1 d . .
C45 C 0.0293(2) -0.1297(4) 0.3987(2) 0.0702(12) Uani 1 d . .
C46 C 0.0759(2) -0.2239(4) 0.3861(2) 0.0755(13) Uani 1 d . .
C47 C 0.1294(3) -0.2356(3) 0.4141(2) 0.0724(13) Uani 1 d . .
C48 C 0.1878(2) -0.2473(3) 0.3922(2) 0.0696(12) Uani 1 d . .
C49 C 0.1890(2) -0.2471(3) 0.3433(2) 0.0699(12) Uani 1 d . .
C50 C 0.2354(2) -0.1715(4) 0.32101(14) 0.0641(11) Uani 1 d . .
C51 C 0.2084(2) -0.1124(4) 0.27726(13) 0.0636(11) Uani 1 d . .
C52 C 0.2261(2) 0.0154(4) 0.26366(13) 0.0630(11) Uani 1 d . .
C53 C 0.1814(2) 0.1096(4) 0.24466(12) 0.0593(10) Uani 1 d . .
C54 C 0.1211(2) 0.0721(4) 0.24006(12) 0.0616(11) Uani 1 d . .
C55 C 0.1021(2) -0.0602(4) 0.25436(13) 0.0669(12) Uani 1 d . .
C56 C 0.1463(2) -0.1518(4) 0.27290(14) 0.0687(12) Uani 1 d . .
C57 C 0.1333(2) -0.2341(4) 0.3133(2) 0.0709(12) Uani 1 d . .
C58 C 0.0781(2) -0.2231(4) 0.3341(2) 0.0752(13) Uani 1 d . .
C59 C 0.0326(2) -0.1290(5) 0.3149(2) 0.0756(13) Uani 1 d . .
C60 C 0.0444(2) -0.0488(4) 0.27561(15) 0.0681(11) Uani 1 d . .
C61 C 0.17770(15) 0.3669(3) 0.50927(11) 0.0431(8) Uani 1 d . .
H61A H 0.20851(15) 0.4378(3) 0.50922(11) 0.052 Uiso 1 calc R .
C62 C 0.1483(2) 0.3525(3) 0.55516(11) 0.0438(8) Uani 1 d . .
C63 C 0.0980(2) 0.4286(3) 0.56254(11) 0.0448(8) Uani 1 d . .
C64 C 0.0751(2) 0.5246(4) 0.52790(13) 0.0514(9) Uani 1 d . .
C65 C 0.0682(2) 0.4296(3) 0.60625(13) 0.0530(9) Uani 1 d . .
C66 C 0.17777(15) 0.2628(3) 0.59063(11) 0.0414(8) Uani 1 d . .
C67 C 0.1454(2) 0.1871(3) 0.62258(11) 0.0463(8) Uani 1 d . .
H67A H 0.1033(2) 0.1939(3) 0.62178(11) 0.056 Uiso 1 calc R .
C68 C 0.1748(2) 0.1029(3) 0.65512(12) 0.0462(8) Uani 1 d . .
H68A H 0.1526(2) 0.0528(3) 0.67583(12) 0.055 Uiso 1 calc R .
C69 C 0.2375(2) 0.0932(3) 0.65687(11) 0.0455(8) Uani 1 d . .
C70 C 0.27073(15) 0.1658(3) 0.62432(11) 0.0460(8) Uani 1 d . .
C71 C 0.2413(2) 0.2487(3) 0.59145(11) 0.0465(8) Uani 1 d . .
H71A H 0.2635(2) 0.2954(3) 0.56977(11) 0.056 Uiso 1 calc R .
C72 C 0.2800(2) 0.0103(3) 0.68581(12) 0.0498(9) Uani 1 d . .
C73 C 0.2715(2) -0.0811(4) 0.72183(14) 0.0604(10) Uani 1 d . .
H73A H 0.2333(2) -0.0919(4) 0.73372(14) 0.073 Uiso 1 calc R .
C74 C 0.3203(2) -0.1560(4) 0.73985(15) 0.0702(12) Uani 1 d . .
H74A H 0.3144(2) -0.2183(4) 0.76370(15) 0.084 Uiso 1 calc R .
C75 C 0.3781(2) -0.1404(4) 0.72304(14) 0.0603(10) Uani 1 d . .
C76 C 0.3878(2) -0.0424(4) 0.68939(14) 0.0602(10) Uani 1 d . .
H76A H 0.4268(2) -0.0265(4) 0.67974(14) 0.072 Uiso 1 calc R .
C77 C 0.3389(2) 0.0319(4) 0.67019(13) 0.0521(9) Uani 1 d . .
C78 C 0.3390(2) 0.1359(4) 0.63118(12) 0.0513(9) Uani 1 d . .
C79 C 0.3746(2) 0.2633(4) 0.64680(15) 0.0677(11) Uani 1 d . .
H79A H 0.4168(2) 0.2389(4) 0.65412(15) 0.081 Uiso 1 calc R .
H79B H 0.3736(2) 0.3251(4) 0.62022(15) 0.081 Uiso 1 calc R .
C80 C 0.3512(2) 0.3349(5) 0.6892(2) 0.0872(14) Uani 1 d . .
H80A H 0.3759(2) 0.4124(5) 0.6964(2) 0.131 Uiso 1 calc R .
H80B H 0.3531(2) 0.2757(5) 0.7161(2) 0.131 Uiso 1 calc R .
H80C H 0.3099(2) 0.3621(5) 0.6821(2) 0.131 Uiso 1 calc R .
C81 C 0.3648(2) 0.0786(4) 0.58564(14) 0.0719(12) Uani 1 d . .
H81A H 0.3592(2) 0.1448(4) 0.56056(14) 0.086 Uiso 1 calc R .
H81B H 0.4083(2) 0.0654(4) 0.59157(14) 0.086 Uiso 1 calc R .
C82 C 0.3371(3) -0.0511(5) 0.5681(2) 0.096(2) Uani 1 d . .
H82A H 0.3560(3) -0.0787(5) 0.5398(2) 0.143 Uiso 1 calc R .
H82B H 0.2943(3) -0.0390(5) 0.5610(2) 0.143 Uiso 1 calc R .
H82C H 0.3434(3) -0.1186(5) 0.5921(2) 0.143 Uiso 1 calc R .
C83 C 0.4313(2) -0.2730(4) 0.78641(15) 0.0620(10) Uani 1 d . .
C84 C 0.4428(2) -0.4054(4) 0.7971(2) 0.0706(12) Uani 1 d . .
H84A H 0.4470(2) -0.4670(4) 0.7728(2) 0.085 Uiso 1 calc R .
C85 C 0.4481(2) -0.4471(5) 0.8434(2) 0.0827(14) Uani 1 d . .
H85A H 0.4554(2) -0.5372(5) 0.8500(2) 0.099 Uiso 1 calc R .
C86 C 0.4429(2) -0.3614(7) 0.8793(2) 0.098(2) Uani 1 d . .
H86A H 0.4462(2) -0.3915(7) 0.9106(2) 0.117 Uiso 1 calc R .
C87 C 0.4328(3) -0.2286(7) 0.8696(2) 0.124(2) Uani 1 d . .
H87A H 0.4304(3) -0.1674(7) 0.8943(2) 0.149 Uiso 1 calc R .
C88 C 0.4259(3) -0.1850(5) 0.8219(2) 0.100(2) Uani 1 d . .
H88A H 0.4176(3) -0.0955(5) 0.8151(2) 0.120 Uiso 1 calc R .
C89 C 0.4690(2) -0.2707(4) 0.7063(2) 0.0653(11) Uani 1 d . .
C90 C 0.5306(2) -0.2769(5) 0.7203(2) 0.0790(13) Uani 1 d . .
H90A H 0.5436(2) -0.2553(5) 0.7514(2) 0.095 Uiso 1 calc R .
C91 C 0.5723(2) -0.3146(5) 0.6888(2) 0.094(2) Uani 1 d . .
H91A H 0.6132(2) -0.3205(5) 0.6990(2) 0.112 Uiso 1 calc R .
C92 C 0.5552(3) -0.3434(5) 0.6430(2) 0.102(2) Uani 1 d . .
H92A H 0.5842(3) -0.3654(5) 0.6216(2) 0.123 Uiso 1 calc R .
C93 C 0.4949(3) -0.3399(5) 0.6285(2) 0.105(2) Uani 1 d . .
H93A H 0.4828(3) -0.3610(5) 0.5972(2) 0.126 Uiso 1 calc R .
C94 C 0.4517(2) -0.3055(5) 0.6597(2) 0.0887(14) Uani 1 d . .
H94A H 0.4107(2) -0.3055(5) 0.6495(2) 0.106 Uiso 1 calc R .
O1 O 0.2322(3) 0.6345(6) 0.5602(2) 0.191(3) Uani 1 d . .
C95 C 0.2393(6) 0.6200(8) 0.6394(3) 0.241(6) Uani 1 d . .
H95A H 0.2694(6) 0.5548(8) 0.6320(3) 0.361 Uiso 1 calc R .
H95B H 0.2079(6) 0.5775(8) 0.6562(3) 0.361 Uiso 1 calc R .
H95C H 0.2580(6) 0.6892(8) 0.6588(3) 0.361 Uiso 1 calc R .
C96 C 0.2141(3) 0.6758(6) 0.5974(3) 0.111(2) Uani 1 d . .
C97 C 0.1675(3) 0.7777(7) 0.5946(3) 0.162(3) Uani 1 d . .
H97A H 0.1579(3) 0.8002(7) 0.5619(3) 0.242 Uiso 1 calc R .
H97B H 0.1820(3) 0.8561(7) 0.6115(3) 0.242 Uiso 1 calc R .
H97C H 0.1317(3) 0.7447(7) 0.6085(3) 0.242 Uiso 1 calc R .
O2 O 0.3458(9) 0.6007(18) 0.4817(6) 0.259(7) Uiso 0.50 d P .
H2A H 0.3201(9) 0.6467(18) 0.4939(6) 0.388 Uiso 0.50 calc PR .
C98 C 0.3663(10) 0.5065(24) 0.5128(8) 0.206(8) Uiso 0.50 d P .
H98A H 0.3317(10) 0.4539(24) 0.5216(8) 0.247 Uiso 0.50 calc PR .
H98B H 0.3824(10) 0.5518(24) 0.5413(8) 0.247 Uiso 0.50 calc PR .
C99 C 0.4106(11) 0.4182(22) 0.4987(8) 0.217(9) Uiso 0.50 d P .
H99A H 0.4212(11) 0.3570(22) 0.5241(8) 0.326 Uiso 0.50 calc PR .
H99B H 0.4461(11) 0.4677(22) 0.4909(8) 0.326 Uiso 0.50 calc PR .
H99C H 0.3952(11) 0.3691(22) 0.4713(8) 0.326 Uiso 0.50 calc PR .
C100 C 0.5000 0.0000 0.5000 0.263(16) Uiso 0.50 d SP .
S1 S 0.5264(6) -0.1248(14) 0.5224(5) 0.223(5) Uiso 0.25 d P .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.076(2) 0.058(2) 0.068(2) 0.011(2) 0.004(2) 0.011(2)
N2 0.082(3) 0.080(2) 0.059(2) 0.004(2) 0.012(2) 0.031(2)
N3 0.063(2) 0.083(2) 0.073(2) 0.024(2) -0.003(2) 0.019(2)
C1 0.045(2) 0.035(2) 0.039(2) -0.0034(14) 0.0003(15) 0.0053(15)
C2 0.041(2) 0.046(2) 0.036(2) -0.0021(14) -0.0035(15) 0.0031(15)
C3 0.036(2) 0.057(2) 0.043(2) -0.006(2) -0.008(2) -0.001(2)
C4 0.039(2) 0.060(2) 0.051(2) -0.008(2) 0.003(2) -0.015(2)
C5 0.064(2) 0.037(2) 0.050(2) -0.002(2) 0.008(2) -0.013(2)
C6 0.064(2) 0.029(2) 0.042(2) -0.0009(14) 0.003(2) 0.001(2)
C7 0.069(3) 0.032(2) 0.043(2) 0.0000(15) -0.004(2) 0.015(2)
C8 0.048(2) 0.052(2) 0.042(2) -0.006(2) -0.002(2) 0.025(2)
C9 0.040(2) 0.045(2) 0.038(2) -0.0049(15) 0.0053(15) 0.012(2)
C10 0.041(2) 0.055(2) 0.045(2) -0.002(2) 0.016(2) 0.000(2)
C11 0.060(2) 0.049(2) 0.034(2) 0.0048(15) 0.011(2) -0.001(2)
C12 0.054(2) 0.046(2) 0.031(2) 0.0052(14) -0.001(2) 0.006(2)
C13 0.063(2) 0.049(2) 0.036(2) 0.005(2) -0.007(2) 0.020(2)
C14 0.039(2) 0.063(2) 0.046(2) -0.006(2) -0.010(2) 0.014(2)
C15 0.039(2) 0.076(3) 0.056(2) -0.005(2) -0.005(2) 0.021(2)
C16 0.034(2) 0.090(3) 0.058(2) -0.008(2) 0.007(2) 0.010(2)
C17 0.042(2) 0.075(3) 0.057(2) -0.004(2) 0.013(2) -0.010(2)
C18 0.058(2) 0.065(2) 0.059(2) 0.005(2) 0.019(2) -0.017(2)
C19 0.077(3) 0.040(2) 0.052(2) 0.009(2) 0.016(2) -0.014(2)
C20 0.085(3) 0.041(2) 0.041(2) 0.011(2) 0.008(2) 0.004(2)
C21 0.092(3) 0.035(2) 0.047(2) 0.009(2) -0.006(2) 0.021(2)
C22 0.073(3) 0.058(2) 0.043(2) 0.003(2) -0.014(2) 0.031(2)
C23 0.052(2) 0.074(3) 0.056(2) -0.013(2) -0.019(2) 0.030(2)
C24 0.040(2) 0.071(3) 0.056(2) -0.011(2) -0.006(2) 0.023(2)
C25 0.029(2) 0.083(3) 0.068(3) -0.017(2) 0.004(2) -0.001(2)
C26 0.036(2) 0.075(3) 0.060(2) -0.010(2) 0.015(2) -0.010(2)
C27 0.062(3) 0.058(2) 0.070(3) 0.001(2) 0.023(2) -0.023(2)
C28 0.071(3) 0.044(2) 0.052(2) 0.010(2) 0.015(2) -0.011(2)
C29 0.095(3) 0.036(2) 0.053(2) 0.015(2) 0.010(2) 0.003(2)
C30 0.085(3) 0.044(2) 0.047(2) 0.013(2) 0.001(2) 0.021(2)
C31 0.087(3) 0.047(2) 0.057(2) 0.005(2) -0.001(2) 0.032(2)
C32 0.065(3) 0.066(3) 0.060(2) -0.006(2) -0.007(2) 0.039(2)
C33 0.061(3) 0.068(3) 0.065(3) -0.009(2) 0.008(2) 0.033(2)
C34 0.044(2) 0.091(3) 0.059(3) -0.012(2) 0.014(2) 0.019(2)
C35 0.061(3) 0.083(3) 0.049(2) -0.006(2) 0.022(2) 0.012(2)
C36 0.072(3) 0.072(3) 0.047(2) 0.004(2) 0.024(2) -0.007(2)
C37 0.082(3) 0.062(2) 0.035(2) 0.007(2) 0.013(2) 0.006(2)
C38 0.093(3) 0.054(2) 0.040(2) 0.016(2) 0.001(2) 0.009(2)
C39 0.090(3) 0.062(2) 0.032(2) 0.004(2) -0.012(2) 0.026(2)
C40 0.073(3) 0.078(3) 0.040(2) -0.006(2) -0.018(2) 0.018(2)
C41 0.060(3) 0.082(3) 0.056(2) -0.022(2) -0.026(2) 0.012(2)
C42 0.046(2) 0.088(3) 0.064(3) -0.017(2) -0.022(2) 0.009(2)
C43 0.032(2) 0.093(3) 0.079(3) -0.024(3) -0.007(2) -0.008(2)
C44 0.052(3) 0.083(3) 0.086(3) -0.023(3) 0.000(2) -0.026(2)
C45 0.072(3) 0.060(2) 0.080(3) -0.014(2) 0.014(2) -0.034(2)
C46 0.107(4) 0.040(2) 0.080(3) -0.007(2) 0.011(3) -0.033(2)
C47 0.115(4) 0.029(2) 0.074(3) 0.003(2) 0.005(3) -0.008(2)
C48 0.110(4) 0.030(2) 0.069(3) -0.001(2) 0.006(3) 0.021(2)
C49 0.102(4) 0.036(2) 0.072(3) -0.014(2) 0.007(3) 0.022(2)
C50 0.077(3) 0.056(2) 0.060(3) -0.016(2) 0.006(2) 0.029(2)
C51 0.076(3) 0.067(3) 0.049(2) -0.022(2) 0.009(2) 0.020(2)
C52 0.073(3) 0.073(3) 0.044(2) -0.011(2) 0.014(2) 0.020(2)
C53 0.071(3) 0.072(3) 0.037(2) -0.004(2) 0.011(2) 0.009(2)
C54 0.083(3) 0.066(3) 0.034(2) -0.009(2) -0.010(2) 0.013(2)
C55 0.085(3) 0.067(3) 0.047(2) -0.025(2) -0.014(2) 0.006(2)
C56 0.098(4) 0.054(2) 0.054(2) -0.025(2) -0.001(2) 0.011(2)
C57 0.103(4) 0.038(2) 0.071(3) -0.021(2) 0.002(3) 0.004(2)
C58 0.099(4) 0.042(2) 0.084(3) -0.023(2) 0.001(3) -0.022(2)
C59 0.067(3) 0.071(3) 0.087(3) -0.033(3) -0.009(2) -0.023(2)
C60 0.068(3) 0.079(3) 0.055(2) -0.023(2) -0.015(2) -0.007(2)
C61 0.046(2) 0.043(2) 0.040(2) -0.0045(15) -0.001(2) -0.002(2)
C62 0.047(2) 0.044(2) 0.040(2) -0.0060(15) -0.002(2) -0.002(2)
C63 0.049(2) 0.046(2) 0.039(2) -0.0025(15) -0.003(2) 0.004(2)
C64 0.054(2) 0.051(2) 0.050(2) -0.005(2) 0.003(2) 0.006(2)
C65 0.061(2) 0.053(2) 0.045(2) -0.003(2) 0.004(2) 0.017(2)
C66 0.042(2) 0.043(2) 0.038(2) -0.0066(14) -0.001(2) 0.0049(15)
C67 0.037(2) 0.053(2) 0.049(2) -0.003(2) 0.006(2) 0.003(2)
C68 0.044(2) 0.049(2) 0.046(2) 0.005(2) 0.006(2) 0.001(2)
C69 0.044(2) 0.051(2) 0.042(2) 0.001(2) 0.004(2) 0.003(2)
C70 0.041(2) 0.053(2) 0.044(2) 0.002(2) 0.000(2) 0.001(2)
C71 0.047(2) 0.055(2) 0.037(2) 0.004(2) 0.004(2) -0.001(2)
C72 0.046(2) 0.055(2) 0.049(2) 0.008(2) 0.001(2) 0.001(2)
C73 0.047(2) 0.067(2) 0.069(2) 0.020(2) 0.011(2) 0.003(2)
C74 0.062(3) 0.074(3) 0.074(3) 0.031(2) 0.006(2) 0.007(2)
C75 0.047(2) 0.065(2) 0.067(2) 0.019(2) -0.003(2) 0.005(2)
C76 0.043(2) 0.069(2) 0.068(2) 0.016(2) 0.003(2) 0.005(2)
C77 0.044(2) 0.060(2) 0.052(2) 0.014(2) 0.001(2) 0.003(2)
C78 0.042(2) 0.060(2) 0.052(2) 0.012(2) 0.004(2) 0.001(2)
C79 0.050(2) 0.076(3) 0.077(3) 0.019(2) -0.003(2) -0.005(2)
C80 0.080(3) 0.092(3) 0.088(3) -0.016(3) -0.011(3) -0.004(3)
C81 0.060(3) 0.095(3) 0.062(3) 0.013(2) 0.015(2) 0.020(2)
C82 0.109(4) 0.098(4) 0.078(3) -0.014(3) -0.001(3) 0.031(3)
C83 0.052(2) 0.066(3) 0.067(3) 0.011(2) -0.008(2) 0.002(2)
C84 0.061(3) 0.067(3) 0.083(3) 0.022(2) 0.001(2) 0.004(2)
C85 0.065(3) 0.082(3) 0.102(4) 0.032(3) 0.003(3) 0.005(2)
C86 0.084(4) 0.127(5) 0.081(4) 0.038(4) -0.008(3) 0.012(3)
C87 0.169(6) 0.112(5) 0.089(4) -0.012(4) -0.021(4) 0.023(4)
C88 0.145(5) 0.072(3) 0.080(4) 0.006(3) -0.017(3) 0.014(3)
C89 0.061(3) 0.062(2) 0.073(3) 0.015(2) 0.003(2) 0.007(2)
C90 0.054(3) 0.091(3) 0.092(3) 0.012(3) 0.004(3) -0.007(2)
C91 0.063(3) 0.104(4) 0.115(5) 0.013(3) 0.013(3) -0.001(3)
C92 0.101(5) 0.089(4) 0.120(5) -0.001(3) 0.028(4) 0.016(3)
C93 0.120(5) 0.103(4) 0.092(4) -0.013(3) 0.011(4) 0.018(4)
C94 0.085(4) 0.091(3) 0.088(4) -0.005(3) -0.012(3) 0.013(3)
O1 0.204(6) 0.191(5) 0.184(6) -0.074(5) 0.054(5) -0.033(4)
C95 0.432(18) 0.134(6) 0.138(7) 0.004(5) -0.135(9) 0.009(9)
C96 0.125(5) 0.098(4) 0.109(5) -0.025(4) 0.006(4) -0.030(4)
C97 0.121(6) 0.116(5) 0.242(9) -0.066(6) -0.030(6) 0.009(5)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C64 1.143(4) . ?
N2 C65 1.150(4) . ?
N3 C89 1.412(5) . ?
N3 C83 1.418(5) . ?
N3 C75 1.425(5) . ?
C1 C9 1.475(5) . ?
C1 C6 1.474(4) . ?
C1 C61 1.506(4) . ?
C1 C2 1.616(4) . ?
C2 C3 1.485(5) . ?
C2 C12 1.486(5) . ?
C2 C61 1.499(4) . ?
C3 C4 1.377(5) . ?
C3 C14 1.425(5) . ?
C4 C17 1.430(5) . ?
C4 C5 1.483(5) . ?
C5 C6 1.378(5) . ?
C5 C19 1.443(5) . ?
C6 C7 1.447(5) . ?
C7 C21 1.387(5) . ?
C7 C8 1.433(5) . ?
C8 C24 1.392(5) . ?
C8 C9 1.443(4) . ?
C9 C10 1.382(5) . ?
C10 C26 1.446(5) . ?
C10 C11 1.471(5) . ?
C11 C12 1.381(5) . ?
C11 C28 1.443(5) . ?
C12 C13 1.442(5) . ?
C13 C30 1.398(5) . ?
C13 C14 1.442(5) . ?
C14 C15 1.395(5) . ?
C15 C16 1.423(5) . ?
C15 C32 1.450(6) . ?
C16 C17 1.387(5) . ?
C16 C34 1.455(5) . ?
C17 C18 1.450(5) . ?
C18 C36 1.391(5) . ?
C18 C19 1.454(5) . ?
C19 C20 1.383(6) . ?
C20 C21 1.442(6) . ?
C20 C38 1.444(5) . ?
C21 C22 1.439(6) . ?
C22 C23 1.381(6) . ?
C22 C39 1.457(5) . ?
C23 C42 1.431(6) . ?
C23 C24 1.468(5) . ?
C24 C25 1.418(6) . ?
C25 C26 1.391(5) . ?
C25 C43 1.457(5) . ?
C26 C27 1.454(5) . ?
C27 C45 1.384(6) . ?
C27 C28 1.442(6) . ?
C28 C29 1.394(5) . ?
C29 C30 1.438(6) . ?
C29 C47 1.446(6) . ?
C30 C31 1.453(5) . ?
C31 C32 1.390(6) . ?
C31 C48 1.431(6) . ?
C32 C33 1.455(6) . ?
C33 C50 1.396(6) . ?
C33 C34 1.449(6) . ?
C34 C35 1.382(6) . ?
C35 C36 1.443(6) . ?
C35 C52 1.453(6) . ?
C36 C37 1.435(6) . ?
C37 C38 1.386(5) . ?
C37 C53 1.435(5) . ?
C38 C39 1.440(6) . ?
C39 C40 1.382(6) . ?
C40 C41 1.439(6) . ?
C40 C54 1.461(5) . ?
C41 C42 1.396(6) . ?
C41 C60 1.443(6) . ?
C42 C43 1.458(6) . ?
C43 C44 1.387(6) . ?
C44 C59 1.456(6) . ?
C44 C45 1.457(6) . ?
C45 C46 1.452(6) . ?
C46 C47 1.381(6) . ?
C46 C58 1.469(6) . ?
C47 C48 1.462(6) . ?
C48 C49 1.380(6) . ?
C49 C50 1.444(6) . ?
C49 C57 1.453(6) . ?
C50 C51 1.460(6) . ?
C51 C52 1.394(6) . ?
C51 C56 1.422(6) . ?
C52 C53 1.441(5) . ?
C53 C54 1.377(6) . ?
C54 C55 1.449(6) . ?
C55 C56 1.412(6) . ?
C55 C60 1.441(6) . ?
C56 C57 1.446(6) . ?
C57 C58 1.384(6) . ?
C58 C59 1.453(7) . ?
C59 C60 1.403(6) . ?
C61 C62 1.487(4) . ?
C62 C63 1.369(5) . ?
C62 C66 1.464(5) . ?
C63 C65 1.429(5) . ?
C63 C64 1.437(5) . ?
C66 C67 1.402(5) . ?
C66 C71 1.405(5) . ?
C67 C68 1.376(5) . ?
C68 C69 1.381(5) . ?
C69 C70 1.408(5) . ?
C69 C72 1.460(5) . ?
C70 C71 1.375(5) . ?
C70 C78 1.532(5) . ?
C72 C73 1.386(5) . ?
C72 C77 1.411(5) . ?
C73 C74 1.380(5) . ?
C74 C75 1.393(5) . ?
C75 C76 1.388(5) . ?
C76 C77 1.389(5) . ?
C77 C78 1.512(5) . ?
C78 C79 1.544(5) . ?
C78 C81 1.544(5) . ?
C79 C80 1.509(6) . ?
C81 C82 1.503(6) . ?
C83 C88 1.342(6) . ?
C83 C84 1.376(5) . ?
C84 C85 1.366(6) . ?
C85 C86 1.336(7) . ?
C86 C87 1.369(8) . ?
C87 C88 1.412(7) . ?
C89 C94 1.390(6) . ?
C89 C90 1.391(6) . ?
C90 C91 1.367(7) . ?
C91 C92 1.353(7) . ?
C92 C93 1.366(8) . ?
C93 C94 1.375(7) . ?
O1 C96 1.216(7) . ?
C95 C96 1.391(9) . ?
C96 C97 1.443(9) . ?
O2 C98 1.34(2) . ?
C98 C99 1.39(2) . ?
C100 S1 1.499(14) 3_656 ?
C100 S1 1.499(15) . ?

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
C89 N3 C83 120.0(3) . . ?
C89 N3 C75 120.0(3) . . ?
C83 N3 C75 120.0(3) . . ?
C9 C1 C6 105.8(3) . . ?
C9 C1 C61 127.3(3) . . ?
C6 C1 C61 124.9(3) . . ?
C9 C1 C2 115.5(2) . . ?
C6 C1 C2 115.0(3) . . ?
C61 C1 C2 57.2(2) . . ?
C3 C2 C12 105.3(3) . . ?
C3 C2 C61 125.8(3) . . ?
C12 C2 C61 126.7(3) . . ?
C3 C2 C1 116.1(3) . . ?
C12 C2 C1 114.9(3) . . ?
C61 C2 C1 57.7(2) . . ?
C4 C3 C14 119.5(3) . . ?
C4 C3 C2 122.7(3) . . ?
C14 C3 C2 108.5(3) . . ?
C3 C4 C17 120.0(3) . . ?
C3 C4 C5 120.9(3) . . ?
C17 C4 C5 107.8(3) . . ?
C6 C5 C19 119.5(3) . . ?
C6 C5 C4 120.7(3) . . ?
C19 C5 C4 107.3(3) . . ?
C5 C6 C7 119.5(3) . . ?
C5 C6 C1 123.8(3) . . ?
C7 C6 C1 107.9(3) . . ?
C21 C7 C8 120.4(3) . . ?
C21 C7 C6 120.9(3) . . ?
C8 C7 C6 108.4(3) . . ?
C24 C8 C7 120.5(3) . . ?
C24 C8 C9 120.4(3) . . ?
C7 C8 C9 108.7(3) . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 C1 123.9(3) . . ?
C8 C9 C1 107.8(3) . . ?
C9 C10 C26 119.7(3) . . ?
C9 C10 C11 120.6(3) . . ?
C26 C10 C11 107.9(3) . . ?
C12 C11 C28 120.3(3) . . ?
C12 C11 C10 120.5(3) . . ?
C28 C11 C10 107.3(3) . . ?
C11 C12 C13 119.3(3) . . ?
C11 C12 C2 123.9(3) . . ?
C13 C12 C2 107.5(3) . . ?
C30 C13 C12 120.9(3) . . ?
C30 C13 C14 120.3(3) . . ?
C12 C13 C14 109.0(3) . . ?
C15 C14 C3 120.8(3) . . ?
C15 C14 C13 120.0(3) . . ?
C3 C14 C13 108.4(3) . . ?
C14 C15 C16 119.3(3) . . ?
C14 C15 C32 119.4(4) . . ?
C16 C15 C32 109.1(3) . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 C34 120.1(4) . . ?
C15 C16 C34 108.0(4) . . ?
C16 C17 C4 120.4(3) . . ?
C16 C17 C18 119.3(3) . . ?
C4 C17 C18 108.7(3) . . ?
C36 C18 C17 120.5(4) . . ?
C36 C18 C19 119.9(4) . . ?
C17 C18 C19 107.9(3) . . ?
C20 C19 C5 121.0(4) . . ?
C20 C19 C18 119.5(3) . . ?
C5 C19 C18 108.3(3) . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 C38 120.1(4) . . ?
C21 C20 C38 108.0(4) . . ?
C7 C21 C22 119.9(4) . . ?
C7 C21 C20 119.2(4) . . ?
C22 C21 C20 108.4(3) . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 C39 119.9(4) . . ?
C21 C22 C39 107.7(4) . . ?
C22 C23 C42 120.8(4) . . ?
C22 C23 C24 119.7(4) . . ?
C42 C23 C24 107.6(4) . . ?
C8 C24 C25 120.1(3) . . ?
C8 C24 C23 119.0(4) . . ?
C25 C24 C23 108.8(3) . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 C43 120.1(4) . . ?
C24 C25 C43 107.8(4) . . ?
C25 C26 C10 120.4(3) . . ?
C25 C26 C27 120.1(4) . . ?
C10 C26 C27 107.9(3) . . ?
C45 C27 C28 120.7(4) . . ?
C45 C27 C26 119.7(4) . . ?
C28 C27 C26 108.1(3) . . ?
C29 C28 C27 119.3(4) . . ?
C29 C28 C11 120.3(4) . . ?
C27 C28 C11 108.8(3) . . ?
C28 C29 C30 119.8(3) . . ?
C28 C29 C47 120.5(4) . . ?
C30 C29 C47 107.9(4) . . ?
C13 C30 C29 119.3(3) . . ?
C13 C30 C31 120.0(4) . . ?
C29 C30 C31 108.2(4) . . ?
C32 C31 C48 120.5(4) . . ?
C32 C31 C30 119.2(4) . . ?
C48 C31 C30 108.2(4) . . ?
C31 C32 C15 121.0(3) . . ?
C31 C32 C33 119.5(4) . . ?
C15 C32 C33 107.2(4) . . ?
C50 C33 C34 120.5(4) . . ?
C50 C33 C32 119.3(4) . . ?
C34 C33 C32 107.9(4) . . ?
C35 C34 C33 119.7(4) . . ?
C35 C34 C16 120.1(4) . . ?
C33 C34 C16 107.8(4) . . ?
C34 C35 C36 120.1(4) . . ?
C34 C35 C52 120.6(4) . . ?
C36 C35 C52 107.4(4) . . ?
C18 C36 C37 120.4(4) . . ?
C18 C36 C35 119.8(4) . . ?
C37 C36 C35 108.2(4) . . ?
C38 C37 C36 119.6(4) . . ?
C38 C37 C53 120.0(4) . . ?
C36 C37 C53 108.5(3) . . ?
C37 C38 C39 120.1(4) . . ?
C37 C38 C20 120.5(4) . . ?
C39 C38 C20 108.1(3) . . ?
C40 C39 C38 120.3(4) . . ?
C40 C39 C22 119.2(4) . . ?
C38 C39 C22 107.8(3) . . ?
C39 C40 C41 120.6(4) . . ?
C39 C40 C54 119.2(4) . . ?
C41 C40 C54 108.2(4) . . ?
C42 C41 C40 120.0(4) . . ?
C42 C41 C60 119.8(4) . . ?
C40 C41 C60 108.3(4) . . ?
C41 C42 C23 119.5(4) . . ?
C41 C42 C43 120.1(4) . . ?
C23 C42 C43 107.9(3) . . ?
C44 C43 C25 119.5(4) . . ?
C44 C43 C42 120.1(4) . . ?
C25 C43 C42 107.9(4) . . ?
C43 C44 C59 119.9(4) . . ?
C43 C44 C45 120.3(4) . . ?
C59 C44 C45 108.6(4) . . ?
C27 C45 C46 119.5(4) . . ?
C27 C45 C44 120.2(4) . . ?
C46 C45 C44 107.8(4) . . ?
C47 C46 C45 120.4(4) . . ?
C47 C46 C58 119.4(5) . . ?
C45 C46 C58 107.8(4) . . ?
C46 C47 C29 119.6(4) . . ?
C46 C47 C48 120.5(4) . . ?
C29 C47 C48 107.8(4) . . ?
C49 C48 C31 120.7(4) . . ?
C49 C48 C47 119.3(4) . . ?
C31 C48 C47 107.8(4) . . ?
C48 C49 C50 119.5(4) . . ?
C48 C49 C57 121.1(4) . . ?
C50 C49 C57 107.1(4) . . ?
C33 C50 C49 120.5(4) . . ?
C33 C50 C51 119.6(4) . . ?
C49 C50 C51 108.4(4) . . ?
C52 C51 C56 120.8(4) . . ?
C52 C51 C50 119.7(4) . . ?
C56 C51 C50 107.6(4) . . ?
C51 C52 C53 120.3(4) . . ?
C51 C52 C35 119.9(4) . . ?
C53 C52 C35 107.9(4) . . ?
C54 C53 C37 120.2(4) . . ?
C54 C53 C52 119.3(4) . . ?
C37 C53 C52 108.0(4) . . ?
C53 C54 C55 120.9(4) . . ?
C53 C54 C40 120.1(4) . . ?
C55 C54 C40 106.9(4) . . ?
C56 C55 C60 120.1(4) . . ?
C56 C55 C54 119.3(4) . . ?
C60 C55 C54 108.7(4) . . ?
C55 C56 C51 119.3(4) . . ?
C55 C56 C57 119.7(4) . . ?
C51 C56 C57 108.9(4) . . ?
C58 C57 C56 120.5(4) . . ?
C58 C57 C49 119.4(4) . . ?
C56 C57 C49 108.0(4) . . ?
C57 C58 C59 119.8(4) . . ?
C57 C58 C46 120.3(5) . . ?
C59 C58 C46 108.1(4) . . ?
C60 C59 C58 120.4(4) . . ?
C60 C59 C44 119.8(4) . . ?
C58 C59 C44 107.6(4) . . ?
C59 C60 C55 119.5(4) . . ?
C59 C60 C41 120.3(4) . . ?
C55 C60 C41 107.9(4) . . ?
C62 C61 C2 118.6(3) . . ?
C62 C61 C1 122.2(3) . . ?
C2 C61 C1 65.1(2) . . ?
C63 C62 C66 124.4(3) . . ?
C63 C62 C61 118.5(3) . . ?
C66 C62 C61 117.0(3) . . ?
C62 C63 C65 123.5(3) . . ?
C62 C63 C64 121.4(3) . . ?
C65 C63 C64 114.9(3) . . ?
N1 C64 C63 178.3(4) . . ?
N2 C65 C63 178.1(4) . . ?
C67 C66 C71 118.6(3) . . ?
C67 C66 C62 123.2(3) . . ?
C71 C66 C62 118.2(3) . . ?
C68 C67 C66 121.4(3) . . ?
C67 C68 C69 119.7(3) . . ?
C68 C69 C70 119.8(3) . . ?
C68 C69 C72 131.7(3) . . ?
C70 C69 C72 108.4(3) . . ?
C71 C70 C69 120.5(3) . . ?
C71 C70 C78 128.4(3) . . ?
C69 C70 C78 111.1(3) . . ?
C70 C71 C66 120.0(3) . . ?
C73 C72 C77 119.8(3) . . ?
C73 C72 C69 132.2(3) . . ?
C77 C72 C69 108.0(3) . . ?
C74 C73 C72 119.3(3) . . ?
C73 C74 C75 121.4(3) . . ?
C76 C75 C74 119.5(3) . . ?
C76 C75 N3 120.0(3) . . ?
C74 C75 N3 120.5(3) . . ?
C77 C76 C75 119.7(3) . . ?
C76 C77 C72 120.1(3) . . ?
C76 C77 C78 128.0(3) . . ?
C72 C77 C78 111.8(3) . . ?
C77 C78 C70 100.5(3) . . ?
C77 C78 C79 112.4(3) . . ?
C70 C78 C79 110.6(3) . . ?
C77 C78 C81 111.5(3) . . ?
C70 C78 C81 112.0(3) . . ?
C79 C78 C81 109.6(3) . . ?
C80 C79 C78 115.2(3) . . ?
C82 C81 C78 115.5(4) . . ?
C88 C83 C84 119.2(4) . . ?
C88 C83 N3 119.6(4) . . ?
C84 C83 N3 121.1(4) . . ?
C85 C84 C83 120.4(5) . . ?
C86 C85 C84 121.4(5) . . ?
C85 C86 C87 119.3(5) . . ?
C86 C87 C88 119.7(5) . . ?
C83 C88 C87 119.9(5) . . ?
C94 C89 C90 117.7(4) . . ?
C94 C89 N3 122.0(4) . . ?
C90 C89 N3 120.3(4) . . ?
C91 C90 C89 120.6(5) . . ?
C92 C91 C90 121.3(5) . . ?
C91 C92 C93 119.2(5) . . ?
C92 C93 C94 120.8(5) . . ?
C93 C94 C89 120.3(5) . . ?
O1 C96 C95 117.5(8) . . ?
O1 C96 C97 117.3(8) . . ?
C95 C96 C97 125.1(8) . . ?
O2 C98 C99 118.1(22) . . ?
S1 C100 S1 179.996(5) 3_656 . ?

_refine_diff_density_max         0.993
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.179