#------------------------------------------------------------------------------
#$Date: 2017-11-02 02:16:27 +0200 (Thu, 02 Nov 2017) $
#$Revision: 202486 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/66/4126666.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4126666
loop_
_publ_author_name
'Hashikawa, Yoshifumi'
'Murata, Michihisa'
'Wakamiya, Atsushi'
'Murata, Yasujiro'
_publ_section_title
;
 Palladium-Catalyzed Cyclization: Regioselectivity and Structure of
 Arene-Fused C60 Derivatives.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b09459
_journal_year                    2017
_chemical_formula_sum            'C82.75 H26 N2 O2 S1.5'
_chemical_formula_weight         1128.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.9002(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7378(6)
_cell_length_b                   24.2061(15)
_cell_length_c                   19.2129(12)
_cell_measurement_reflns_used    8958
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      1.38
_cell_volume                     4825.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24215
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  0.9756
_exptl_absorpt_correction_T_min  0.9449
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       black
_exptl_crystal_F_000             2306
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.755
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         8958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0841P)²+6.9323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1631
_refine_ls_wR_factor_ref         0.1752
_reflns_number_gt                7579
_reflns_number_total             8958
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja7b09459_si_004.cif
_cod_data_source_block           2py12
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C82.75 H26 N2 O2 S1.50'
_cod_database_code               4126666
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.6542(2) 0.31463(11) 0.32857(14) 0.0225(5) Uani 1 1 d . . .
H1 H 0.7168 0.3404 0.3219 0.027 Uiso 1 1 calc R . .
C2 C 0.6749(2) 0.26169(11) 0.31950(13) 0.0216(5) Uani 1 1 d . . .
H2 H 0.7537 0.2515 0.3092 0.026 Uiso 1 1 calc R . .
C3 C 0.5816(2) 0.21650(10) 0.32453(13) 0.0203(5) Uani 1 1 d . . .
C4 C 0.6236(2) 0.18283(11) 0.39466(14) 0.0223(5) Uani 1 1 d . . .
C5 C 0.7115(2) 0.19961(11) 0.45694(14) 0.0250(6) Uani 1 1 d . . .
C6 C 0.7564(2) 0.25751(12) 0.48564(14) 0.0250(6) Uani 1 1 d . . .
C7 C 0.7235(2) 0.25902(12) 0.55840(14) 0.0270(6) Uani 1 1 d . . .
C8 C 0.6480(2) 0.29411(11) 0.58761(14) 0.0255(6) Uani 1 1 d . . .
C9 C 0.5388(2) 0.33241(10) 0.54983(14) 0.0228(5) Uani 1 1 d . . .
C10 C 0.4953(2) 0.34505(10) 0.47653(14) 0.0208(5) Uani 1 1 d . . .
C11 C 0.5796(2) 0.35854(10) 0.42807(14) 0.0225(5) Uani 1 1 d . . .
C12 C 0.5369(2) 0.33656(10) 0.34895(14) 0.0213(5) Uani 1 1 d . . .
C13 C 0.4347(2) 0.29280(10) 0.34478(13) 0.0182(5) Uani 1 1 d . . .
C14 C 0.4512(2) 0.23863(10) 0.32853(12) 0.0176(5) Uani 1 1 d . . .
C15 C 0.3577(2) 0.19728(10) 0.33467(12) 0.0192(5) Uani 1 1 d . . .
C16 C 0.4006(3) 0.14263(10) 0.36334(13) 0.0215(5) Uani 1 1 d . . .
C17 C 0.5387(3) 0.13674(10) 0.39961(14) 0.0231(5) Uani 1 1 d . . .
C18 C 0.5732(3) 0.10066(11) 0.45854(14) 0.0275(6) Uani 1 1 d . . .
C19 C 0.6723(3) 0.11616(12) 0.52125(15) 0.0303(6) Uani 1 1 d . . .
C20 C 0.7283(3) 0.16734(12) 0.52171(15) 0.0289(6) Uani 1 1 d . . .
C21 C 0.7451(2) 0.20306(12) 0.58404(15) 0.0290(6) Uani 1 1 d . . .
C22 C 0.7105(3) 0.18387(13) 0.64456(15) 0.0321(7) Uani 1 1 d . . .
C23 C 0.6447(3) 0.22117(13) 0.68033(14) 0.0300(6) Uani 1 1 d . . .
C24 C 0.6131(3) 0.27381(12) 0.65208(14) 0.0273(6) Uani 1 1 d . . .
C25 C 0.4913(3) 0.29734(11) 0.65510(14) 0.0248(6) Uani 1 1 d . . .
C26 C 0.4461(3) 0.33107(10) 0.59191(14) 0.0232(5) Uani 1 1 d . . .
C27 C 0.3147(2) 0.33565(10) 0.56059(13) 0.0210(5) Uani 1 1 d . . .
C28 C 0.2695(2) 0.33729(10) 0.48364(14) 0.0208(5) Uani 1 1 d . . .
C29 C 0.3585(2) 0.33897(10) 0.44159(13) 0.0194(5) Uani 1 1 d . . .
C30 C 0.3286(2) 0.30790(10) 0.37413(13) 0.0185(5) Uani 1 1 d . . .
C31 C 0.2230(2) 0.27264(10) 0.36016(13) 0.0190(5) Uani 1 1 d . . .
C32 C 0.2364(2) 0.21634(10) 0.33832(12) 0.0192(5) Uani 1 1 d . . .
C33 C 0.1484(2) 0.18244(12) 0.36437(13) 0.0239(6) Uani 1 1 d . . .
C34 C 0.1841(3) 0.12931(11) 0.38702(14) 0.0256(6) Uani 1 1 d . . .
C35 C 0.3109(3) 0.10929(10) 0.38639(14) 0.0255(6) Uani 1 1 d . . .
C36 C 0.3512(3) 0.07168(11) 0.44697(15) 0.0301(6) Uani 1 1 d . . .
C37 C 0.4793(3) 0.06807(11) 0.48267(15) 0.0305(6) Uani 1 1 d . . .
C38 C 0.5186(3) 0.06506(11) 0.56112(16) 0.0337(7) Uani 1 1 d . . .
C39 C 0.6359(3) 0.09569(12) 0.58460(15) 0.0333(7) Uani 1 1 d . . .
C40 C 0.6563(3) 0.12912(13) 0.64572(15) 0.0337(7) Uani 1 1 d . . .
C41 C 0.5587(3) 0.13224(13) 0.68520(14) 0.0343(7) Uani 1 1 d . . .
C42 C 0.5531(3) 0.18914(12) 0.70805(14) 0.0300(6) Uani 1 1 d . . .
C43 C 0.4356(3) 0.21220(12) 0.70984(13) 0.0275(6) Uani 1 1 d . . .
C44 C 0.4050(3) 0.26815(11) 0.68429(13) 0.0256(6) Uani 1 1 d . . .
C45 C 0.2681(3) 0.27048(11) 0.64917(13) 0.0241(6) Uani 1 1 d . . .
C46 C 0.2243(3) 0.30376(11) 0.58910(14) 0.0245(6) Uani 1 1 d . . .
C47 C 0.1236(2) 0.28425(11) 0.52859(14) 0.0234(6) Uani 1 1 d . . .
C48 C 0.1521(2) 0.30533(11) 0.46349(14) 0.0224(5) Uani 1 1 d . . .
C49 C 0.1292(2) 0.27244(11) 0.40281(13) 0.0220(5) Uani 1 1 d . . .
C50 C 0.0800(2) 0.21717(12) 0.40394(14) 0.0244(6) Uani 1 1 d . . .
C51 C 0.0514(2) 0.19668(12) 0.46597(15) 0.0270(6) Uani 1 1 d . . .
C52 C 0.0859(3) 0.14042(12) 0.48893(15) 0.0304(6) Uani 1 1 d . . .
C53 C 0.1502(3) 0.10715(12) 0.45017(15) 0.0306(6) Uani 1 1 d . . .
C54 C 0.2539(3) 0.07111(11) 0.48677(15) 0.0321(7) Uani 1 1 d . . .
C55 C 0.2906(3) 0.06957(11) 0.56217(16) 0.0333(7) Uani 1 1 d . . .
C56 C 0.2266(3) 0.10522(12) 0.60274(15) 0.0329(7) Uani 1 1 d . . .
C57 C 0.1268(3) 0.14018(12) 0.56716(15) 0.0305(6) Uani 1 1 d . . .
C58 C 0.1204(3) 0.19620(12) 0.59218(15) 0.0277(6) Uani 1 1 d . . .
C59 C 0.0740(2) 0.23142(12) 0.52961(15) 0.0269(6) Uani 1 1 d . . .
C60 C 0.2149(3) 0.21589(12) 0.65094(14) 0.0271(6) Uani 1 1 d . . .
C61 C 0.3183(3) 0.17958(12) 0.68803(14) 0.0282(6) Uani 1 1 d . . .
C62 C 0.3237(3) 0.12536(12) 0.66508(14) 0.0306(6) Uani 1 1 d . . .
C63 C 0.4466(3) 0.10142(12) 0.66384(15) 0.0331(7) Uani 1 1 d . . .
C64 C 0.4256(3) 0.06676(11) 0.59982(16) 0.0351(7) Uani 1 1 d . . .
C65 C 0.4786(2) 0.38599(10) 0.30072(14) 0.0218(5) Uani 1 1 d . A .
C66 C 0.4917(3) 0.39109(11) 0.23122(14) 0.0246(6) Uani 1 1 d . . .
H66 H 0.5384 0.3647 0.2114 0.029 Uiso 1 1 calc R . .
C67 C 0.4334(3) 0.43655(11) 0.19170(15) 0.0272(6) Uani 1 1 d . . .
H67 H 0.4391 0.4417 0.1436 0.033 Uiso 1 1 calc R . .
C68 C 0.3669(3) 0.47437(11) 0.22271(15) 0.0272(6) Uani 1 1 d . . .
H68 H 0.3265 0.5054 0.1960 0.033 Uiso 1 1 calc R . .
C69 C 0.3601(3) 0.46648(11) 0.29345(15) 0.0255(6) Uani 1 1 d . A .
C70 C 0.2915(3) 0.50575(12) 0.33364(17) 0.0345(7) Uani 1 1 d . . .
C71 C 0.2578(8) 0.5602(2) 0.2959(4) 0.069(2) Uani 0.856(7) 1 d P A 1
H71 H 0.1922 0.5545 0.2505 0.103 Uiso 0.856(7) 1 calc PR A 1
H71A H 0.3351 0.5764 0.2859 0.103 Uiso 0.856(7) 1 calc PR A 1
H71B H 0.2241 0.5853 0.3267 0.103 Uiso 0.856(7) 1 calc PR A 1
C72 C 0.1722(4) 0.47647(18) 0.3444(3) 0.0504(13) Uani 0.856(7) 1 d P A 1
H72 H 0.1284 0.5005 0.3717 0.076 Uiso 0.856(7) 1 calc PR A 1
H72A H 0.1979 0.4420 0.3711 0.076 Uiso 0.856(7) 1 calc PR A 1
H72B H 0.1137 0.4681 0.2974 0.076 Uiso 0.856(7) 1 calc PR A 1
C73 C 0.3827(4) 0.51791(18) 0.4091(2) 0.0517(13) Uani 0.856(7) 1 d P A 1
H73 H 0.4621 0.5351 0.4034 0.078 Uiso 0.856(7) 1 calc PR A 1
H73A H 0.4037 0.4833 0.4359 0.078 Uiso 0.856(7) 1 calc PR A 1
H73B H 0.3398 0.5430 0.4355 0.078 Uiso 0.856(7) 1 calc PR A 1
C74 C 0.5719(2) 0.17698(10) 0.26065(13) 0.0194(5) Uani 1 1 d . B .
C75 C 0.4801(2) 0.18360(10) 0.19563(14) 0.0210(5) Uani 1 1 d . . .
H75 H 0.4194 0.2130 0.1886 0.025 Uiso 1 1 calc R . .
C76 C 0.4799(2) 0.14587(11) 0.14126(14) 0.0233(5) Uani 1 1 d . . .
H76 H 0.4181 0.1486 0.0960 0.028 Uiso 1 1 calc R . .
C77 C 0.5715(3) 0.10400(11) 0.15401(15) 0.0251(6) Uani 1 1 d . . .
H77 H 0.5722 0.0774 0.1177 0.030 Uiso 1 1 calc R . .
C78 C 0.6621(2) 0.10120(10) 0.22010(15) 0.0225(5) Uani 1 1 d . B .
C79 C 0.7673(3) 0.05712(11) 0.23955(16) 0.0285(6) Uani 1 1 d . . .
C80 C 0.7797(5) 0.0240(2) 0.1732(3) 0.0582(15) Uani 0.837(6) 1 d P B 1
H80 H 0.8511 -0.0023 0.1876 0.087 Uiso 0.837(6) 1 calc PR B 1
H80A H 0.7964 0.0494 0.1370 0.087 Uiso 0.837(6) 1 calc PR B 1
H80B H 0.6994 0.0039 0.1530 0.087 Uiso 0.837(6) 1 calc PR B 1
C81 C 0.7342(5) 0.0194(2) 0.2933(3) 0.069(2) Uani 0.837(6) 1 d P B 1
H81 H 0.7243 0.0408 0.3348 0.104 Uiso 0.837(6) 1 calc PR B 1
H81A H 0.8032 -0.0079 0.3093 0.104 Uiso 0.837(6) 1 calc PR B 1
H81B H 0.6532 0.0002 0.2712 0.104 Uiso 0.837(6) 1 calc PR B 1
C82 C 0.8961(3) 0.08622(15) 0.2699(3) 0.0432(11) Uani 0.837(6) 1 d P B 1
H82 H 0.8888 0.1110 0.3090 0.065 Uiso 0.837(6) 1 calc PR B 1
H82A H 0.9188 0.1077 0.2317 0.065 Uiso 0.837(6) 1 calc PR B 1
H82B H 0.9632 0.0586 0.2885 0.065 Uiso 0.837(6) 1 calc PR B 1
C83 C 0.5196(9) 0.0197(4) 0.9896(5) 0.063(3) Uani 0.50 1 d P C -1
C84 C 1.0000 0.0000 0.5000 0.154(9) Uiso 0.50 2 d SP . .
C85 C 0.325(3) 0.5667(15) 0.3110(19) 0.052(9) Uiso 0.144(7) 1 d P A 2
H85 H 0.2735 0.5938 0.3295 0.079 Uiso 0.144(7) 1 calc PR A 2
H85A H 0.3041 0.5693 0.2583 0.079 Uiso 0.144(7) 1 calc PR A 2
H85B H 0.4165 0.5741 0.3312 0.079 Uiso 0.144(7) 1 calc PR A 2
C86 C 0.135(3) 0.5095(13) 0.2705(16) 0.060(8) Uiso 0.144(7) 1 d P A 2
H86 H 0.0841 0.4771 0.2764 0.090 Uiso 0.144(7) 1 calc PR A 2
H86A H 0.1454 0.5103 0.2213 0.090 Uiso 0.144(7) 1 calc PR A 2
H86B H 0.0908 0.5431 0.2795 0.090 Uiso 0.144(7) 1 calc PR A 2
C87 C 0.286(4) 0.4907(16) 0.396(2) 0.083(11) Uiso 0.144(7) 1 d P A 2
H87 H 0.2484 0.5202 0.4183 0.125 Uiso 0.144(7) 1 calc PR A 2
H87A H 0.3734 0.4826 0.4249 0.125 Uiso 0.144(7) 1 calc PR A 2
H87B H 0.2329 0.4574 0.3916 0.125 Uiso 0.144(7) 1 calc PR A 2
C88 C 0.847(2) 0.0567(10) 0.1951(12) 0.044(5) Uiso 0.163(6) 1 d P B 2
H88 H 0.9034 0.0242 0.2054 0.066 Uiso 0.163(6) 1 calc PR B 2
H88A H 0.9001 0.0903 0.2029 0.066 Uiso 0.163(6) 1 calc PR B 2
H88B H 0.7960 0.0554 0.1449 0.066 Uiso 0.163(6) 1 calc PR B 2
C89 C 0.6910(19) -0.0032(8) 0.2332(12) 0.039(5) Uiso 0.163(6) 1 d P B 2
H89 H 0.6523 -0.0117 0.1823 0.058 Uiso 0.163(6) 1 calc PR B 2
H89A H 0.6232 -0.0011 0.2588 0.058 Uiso 0.163(6) 1 calc PR B 2
H89B H 0.7525 -0.0323 0.2545 0.058 Uiso 0.163(6) 1 calc PR B 2
C90 C 0.839(2) 0.0588(11) 0.3229(13) 0.055(7) Uiso 0.163(6) 1 d P B 2
H90 H 0.9079 0.0313 0.3334 0.083 Uiso 0.163(6) 1 calc PR B 2
H90A H 0.7768 0.0504 0.3512 0.083 Uiso 0.163(6) 1 calc PR B 2
H90B H 0.8752 0.0956 0.3357 0.083 Uiso 0.163(6) 1 calc PR B 2
N1 N 0.6614(2) 0.13756(9) 0.27259(12) 0.0217(5) Uani 1 1 d . . .
O1 O 0.82001(18) 0.29141(9) 0.46414(11) 0.0319(5) Uani 1 1 d . . .
O2 O 0.67400(18) 0.38728(8) 0.44849(11) 0.0304(4) Uani 1 1 d . . .
N2 N 0.4152(2) 0.42225(9) 0.33141(12) 0.0240(5) Uani 1 1 d . . .
S1 S 0.4539(2) 0.07411(13) 0.96167(14) 0.0662(6) Uani 0.50 1 d P C -1
S2 S 0.5880(5) -0.03451(18) 1.01920(16) 0.1139(14) Uani 0.50 1 d P C -1
S3 S 0.8910(9) 0.0413(4) 0.4780(5) 0.250(4) Uiso 0.50 1 d P . .
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'
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
C2 C1 C12 123.8(2) .
C1 C2 C3 124.1(2) .
C2 C3 C14 112.6(2) .
C2 C3 C74 108.1(2) .
C14 C3 C74 112.7(2) .
C2 C3 C4 113.0(2) .
C14 C3 C4 102.04(19) .
C74 C3 C4 108.3(2) .
C5 C4 C17 117.9(2) .
C5 C4 C3 125.7(2) .
C17 C4 C3 114.5(2) .
C4 C5 C20 119.6(3) .
C4 C5 C6 131.3(2) .
C20 C5 C6 103.1(2) .
O1 C6 C7 125.6(2) .
O1 C6 C5 130.5(2) .
C7 C6 C5 103.0(2) .
C8 C7 C21 119.8(3) .
C8 C7 C6 132.9(3) .
C21 C7 C6 103.6(2) .
C7 C8 C24 116.0(3) .
C7 C8 C9 129.6(2) .
C24 C8 C9 105.8(2) .
C10 C9 C26 118.2(2) .
C10 C9 C8 129.0(2) .
C26 C9 C8 106.1(2) .
C9 C10 C29 118.5(2) .
C9 C10 C11 125.3(2) .
C29 C10 C11 115.9(2) .
O2 C11 C10 121.1(2) .
O2 C11 C12 121.6(2) .
C10 C11 C12 117.3(2) .
C1 C12 C13 112.5(2) .
C1 C12 C65 110.7(2) .
C13 C12 C65 109.5(2) .
C1 C12 C11 108.4(2) .
C13 C12 C11 108.5(2) .
C65 C12 C11 107.0(2) .
C14 C13 C30 119.5(2) .
C14 C13 C12 123.3(2) .
C30 C13 C12 115.9(2) .
C13 C14 C15 120.8(2) .
C13 C14 C3 121.6(2) .
C15 C14 C3 115.4(2) .
C32 C15 C14 116.8(2) .
C32 C15 C16 119.1(2) .
C14 C15 C16 120.0(2) .
C35 C16 C15 117.4(2) .
C35 C16 C17 118.7(2) .
C15 C16 C17 116.6(2) .
C18 C17 C4 119.3(2) .
C18 C17 C16 117.8(2) .
C4 C17 C16 117.7(2) .
C17 C18 C19 119.9(3) .
C17 C18 C37 122.5(3) .
C19 C18 C37 107.5(2) .
C20 C19 C18 117.9(2) .
C20 C19 C39 120.7(3) .
C18 C19 C39 108.1(3) .
C19 C20 C5 121.7(3) .
C19 C20 C21 120.3(3) .
C5 C20 C21 110.6(3) .
C22 C21 C7 123.2(3) .
C22 C21 C20 119.2(3) .
C7 C21 C20 107.7(2) .
C21 C22 C23 117.6(3) .
C21 C22 C40 120.9(3) .
C23 C22 C40 108.7(3) .
C24 C23 C22 119.5(3) .
C24 C23 C42 120.6(3) .
C22 C23 C42 107.7(3) .
C23 C24 C25 118.6(3) .
C23 C24 C8 123.1(2) .
C25 C24 C8 109.5(2) .
C44 C25 C26 120.8(2) .
C44 C25 C24 121.4(3) .
C26 C25 C24 107.6(2) .
C27 C26 C9 121.9(2) .
C27 C26 C25 119.7(2) .
C9 C26 C25 110.8(2) .
C26 C27 C28 119.1(2) .
C26 C27 C46 119.8(2) .
C28 C27 C46 108.7(2) .
C29 C28 C27 119.7(2) .
C29 C28 C48 122.6(2) .
C27 C28 C48 107.6(2) .
C28 C29 C10 119.6(2) .
C28 C29 C30 118.0(2) .
C10 C29 C30 115.2(2) .
C31 C30 C13 117.2(2) .
C31 C30 C29 118.0(2) .
C13 C30 C29 117.5(2) .
C30 C31 C32 119.9(2) .
C30 C31 C49 122.9(2) .
C32 C31 C49 107.2(2) .
C15 C32 C33 122.2(2) .
C15 C32 C31 119.3(2) .
C33 C32 C31 108.3(2) .
C34 C33 C32 119.3(2) .
C34 C33 C50 120.7(2) .
C32 C33 C50 108.6(2) .
C33 C34 C35 119.6(2) .
C33 C34 C53 119.8(3) .
C35 C34 C53 108.7(2) .
C16 C35 C34 122.0(2) .
C16 C35 C36 121.5(3) .
C34 C35 C36 106.9(2) .
C37 C36 C54 120.2(3) .
C37 C36 C35 119.6(3) .
C54 C36 C35 108.8(3) .
C36 C37 C18 119.7(2) .
C36 C37 C38 120.4(3) .
C18 C37 C38 108.5(3) .
C64 C38 C39 120.7(3) .
C64 C38 C37 119.6(3) .
C39 C38 C37 107.3(3) .
C40 C39 C38 120.0(3) .
C40 C39 C19 119.2(3) .
C38 C39 C19 108.4(3) .
C39 C40 C41 119.6(3) .
C39 C40 C22 119.6(3) .
C41 C40 C22 108.0(3) .
C63 C41 C40 120.6(3) .
C63 C41 C42 120.0(3) .
C40 C41 C42 107.5(3) .
C43 C42 C41 119.9(3) .
C43 C42 C23 119.9(3) .
C41 C42 C23 108.1(3) .
C42 C43 C44 119.7(3) .
C42 C43 C61 120.0(3) .
C44 C43 C61 107.8(2) .
C25 C44 C43 119.6(2) .
C25 C44 C45 119.5(2) .
C43 C44 C45 108.0(2) .
C46 C45 C60 120.0(2) .
C46 C45 C44 119.7(2) .
C60 C45 C44 108.2(2) .
C45 C46 C47 120.1(2) .
C45 C46 C27 120.4(2) .
C47 C46 C27 107.7(2) .
C59 C47 C46 120.0(2) .
C59 C47 C48 120.1(2) .
C46 C47 C48 107.3(2) .
C49 C48 C28 119.2(2) .
C49 C48 C47 119.5(2) .
C28 C48 C47 108.6(2) .
C48 C49 C50 120.6(2) .
C48 C49 C31 118.4(2) .
C50 C49 C31 108.8(2) .
C51 C50 C49 120.3(2) .
C51 C50 C33 119.5(3) .
C49 C50 C33 107.0(2) .
C50 C51 C52 119.9(3) .
C50 C51 C59 119.2(2) .
C52 C51 C59 108.3(2) .
C53 C52 C51 120.2(2) .
C53 C52 C57 119.4(3) .
C51 C52 C57 107.7(2) .
C52 C53 C54 120.9(3) .
C52 C53 C34 119.8(3) .
C54 C53 C34 107.5(3) .
C55 C54 C36 119.9(3) .
C55 C54 C53 119.7(3) .
C36 C54 C53 107.9(2) .
C54 C55 C64 119.9(3) .
C54 C55 C56 119.6(3) .
C64 C55 C56 108.2(3) .
C57 C56 C55 120.5(3) .
C57 C56 C62 119.8(3) .
C55 C56 C62 107.7(3) .
C56 C57 C58 120.1(3) .
C56 C57 C52 119.9(3) .
C58 C57 C52 108.2(2) .
C60 C58 C57 120.2(3) .
C60 C58 C59 119.5(3) .
C57 C58 C59 108.1(2) .
C47 C59 C51 120.2(2) .
C47 C59 C58 120.1(2) .
C51 C59 C58 107.7(2) .
C58 C60 C45 120.3(2) .
C58 C60 C61 119.8(3) .
C45 C60 C61 108.0(2) .
C62 C61 C60 120.3(3) .
C62 C61 C43 120.0(3) .
C60 C61 C43 108.0(2) .
C61 C62 C63 119.7(3) .
C61 C62 C56 119.9(3) .
C63 C62 C56 108.4(2) .
C41 C63 C62 120.4(3) .
C41 C63 C64 119.6(3) .
C62 C63 C64 107.5(3) .
C38 C64 C55 120.0(3) .
C38 C64 C63 119.5(3) .
C55 C64 C63 108.2(3) .
N2 C65 C66 123.8(2) .
N2 C65 C12 114.7(2) .
C66 C65 C12 121.5(2) .
C65 C66 C67 117.0(2) .
C68 C67 C66 119.8(3) .
C67 C68 C69 119.4(3) .
N2 C69 C68 120.8(2) .
N2 C69 C70 115.1(2) .
C68 C69 C70 124.1(2) .
C87 C70 C71 130.3(18) .
C87 C70 C72 59.6(19) .
C71 C70 C72 111.5(4) .
C87 C70 C69 116.2(18) .
C71 C70 C69 112.9(3) .
C72 C70 C69 108.1(3) .
C87 C70 C73 49.1(19) .
C71 C70 C73 107.4(4) .
C72 C70 C73 108.1(3) .
C69 C70 C73 108.6(3) .
C87 C70 C85 126(2) .
C71 C70 C85 26.5(11) .
C72 C70 C85 135.9(13) .
C69 C70 C85 105.4(13) .
C73 C70 C85 87.1(13) .
C87 C70 C86 113(2) .
C71 C70 C86 64.2(10) .
C72 C70 C86 56.3(10) .
C69 C70 C86 100.2(10) .
C73 C70 C86 150.7(10) .
C85 C70 C86 90.2(16) .
N1 C74 C75 123.5(2) .
N1 C74 C3 114.2(2) .
C75 C74 C3 122.2(2) .
C76 C75 C74 117.7(2) .
C75 C76 C77 118.9(2) .
C78 C77 C76 119.6(2) .
N1 C78 C77 121.2(2) .
N1 C78 C79 114.9(2) .
C77 C78 C79 123.9(2) .
C88 C79 C81 137.3(10) .
C88 C79 C82 65.6(10) .
C81 C79 C82 111.8(4) .
C88 C79 C78 113.5(10) .
C81 C79 C78 107.7(2) .
C82 C79 C78 108.1(2) .
C88 C79 C80 43.3(10) .
C81 C79 C80 110.0(4) .
C82 C79 C80 107.1(3) .
C78 C79 C80 112.1(3) .
C88 C79 C90 114.6(13) .
C81 C79 C90 57.0(9) .
C82 C79 C90 56.5(9) .
C78 C79 C90 111.3(9) .
C80 C79 C90 136.6(9) .
C88 C79 C89 109.1(12) .
C81 C79 C89 46.5(8) .
C82 C79 C89 144.4(7) .
C78 C79 C89 106.0(7) .
C80 C79 C89 68.2(8) .
C90 C79 C89 101.4(12) .
S1 C83 S2 178.7(7) .
S3 C84 S3 179.997(3) 3_756
C74 N1 C78 119.0(2) .
C65 N2 C69 119.1(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.320(4) .
C1 C12 1.508(3) .
C2 C3 1.503(4) .
C3 C14 1.520(3) .
C3 C74 1.538(3) .
C3 C4 1.540(4) .
C4 C5 1.381(4) .
C4 C17 1.459(4) .
C5 C20 1.441(4) .
C5 C6 1.538(4) .
C6 O1 1.206(3) .
C6 C7 1.528(4) .
C7 C8 1.388(4) .
C7 C21 1.440(4) .
C8 C24 1.468(4) .
C8 C9 1.525(4) .
C9 C10 1.399(4) .
C9 C26 1.435(4) .
C10 C29 1.457(4) .
C10 C11 1.492(4) .
C11 O2 1.209(3) .
C11 C12 1.564(4) .
C12 C13 1.512(3) .
C12 C65 1.544(4) .
C13 C14 1.370(3) .
C13 C30 1.442(3) .
C14 C15 1.444(3) .
C15 C32 1.401(4) .
C15 C16 1.461(3) .
C16 C35 1.413(4) .
C16 C17 1.474(4) .
C17 C18 1.402(4) .
C18 C19 1.438(4) .
C18 C37 1.447(4) .
C19 C20 1.376(4) .
C19 C39 1.458(4) .
C20 C21 1.450(4) .
C21 C22 1.389(4) .
C22 C23 1.427(4) .
C22 C40 1.450(5) .
C23 C24 1.392(4) .
C23 C42 1.457(4) .
C24 C25 1.441(4) .
C25 C44 1.393(4) .
C25 C26 1.440(4) .
C26 C27 1.388(4) .
C27 C28 1.433(4) .
C27 C46 1.454(4) .
C28 C29 1.402(3) .
C28 C48 1.445(4) .
C29 C30 1.461(3) .
C30 C31 1.390(4) .
C31 C32 1.444(4) .
C31 C49 1.452(3) .
C32 C33 1.435(4) .
C33 C34 1.380(4) .
C33 C50 1.453(4) .
C34 C35 1.448(4) .
C34 C53 1.456(4) .
C35 C36 1.453(4) .
C36 C37 1.372(4) .
C36 C54 1.445(4) .
C37 C38 1.459(4) .
C38 C64 1.390(4) .
C38 C39 1.431(5) .
C39 C40 1.396(4) .
C40 C41 1.445(4) .
C41 C63 1.386(5) .
C41 C42 1.452(4) .
C42 C43 1.388(4) .
C43 C44 1.449(4) .
C43 C61 1.455(4) .
C44 C45 1.452(4) .
C45 C46 1.387(4) .
C45 C60 1.444(4) .
C46 C47 1.448(4) .
C47 C59 1.388(4) .
C47 C48 1.454(4) .
C48 C49 1.380(4) .
C49 C50 1.441(4) .
C50 C51 1.396(4) .
C51 C52 1.450(4) .
C51 C59 1.452(4) .
C52 C53 1.394(4) .
C52 C57 1.453(4) .
C53 C54 1.447(4) .
C54 C55 1.401(4) .
C55 C64 1.446(5) .
C55 C56 1.449(4) .
C56 C57 1.398(4) .
C56 C62 1.455(4) .
C57 C58 1.446(4) .
C58 C60 1.394(4) .
C58 C59 1.453(4) .
C60 C61 1.451(4) .
C61 C62 1.390(4) .
C62 C63 1.447(4) .
C63 C64 1.458(4) .
C65 N2 1.337(3) .
C65 C66 1.384(4) .
C66 C67 1.391(4) .
C67 C68 1.386(4) .
C68 C69 1.393(4) .
C69 N2 1.344(3) .
C69 C70 1.528(4) .
C70 C87 1.26(4) .
C70 C71 1.504(5) .
C70 C72 1.524(5) .
C70 C73 1.554(6) .
C70 C85 1.60(3) .
C70 C86 1.80(3) .
C74 N1 1.332(3) .
C74 C75 1.387(4) .
C75 C76 1.387(4) .
C76 C77 1.390(4) .
C77 C78 1.388(4) .
C78 N1 1.340(3) .
C78 C79 1.530(4) .
C79 C88 1.36(2) .
C79 C81 1.489(5) .
C79 C82 1.527(5) .
C79 C80 1.539(5) .
C79 C90 1.59(2) .
C79 C89 1.66(2) .
C83 S1 1.525(9) .
C83 S2 1.539(10) .
C84 S3 1.515(10) 3_756
C84 S3 1.515(10) .
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
C12 C1 C2 C3 3.3(4)
C1 C2 C3 C14 9.8(4)
C1 C2 C3 C74 134.9(3)
C1 C2 C3 C4 -105.2(3)
C2 C3 C4 C5 19.3(3)
C14 C3 C4 C5 -101.9(3)
C74 C3 C4 C5 139.0(2)
C2 C3 C4 C17 -176.9(2)
C14 C3 C4 C17 61.9(2)
C74 C3 C4 C17 -57.1(3)
C17 C4 C5 C20 7.9(3)
C3 C4 C5 C20 171.3(2)
C17 C4 C5 C6 -140.0(3)
C3 C4 C5 C6 23.4(4)
C4 C5 C6 O1 -69.0(4)
C20 C5 C6 O1 139.3(3)
C4 C5 C6 C7 121.7(3)
C20 C5 C6 C7 -30.1(2)
O1 C6 C7 C8 67.0(4)
C5 C6 C7 C8 -122.9(3)
O1 C6 C7 C21 -135.5(3)
C5 C6 C7 C21 34.5(2)
C21 C7 C8 C24 10.1(4)
C6 C7 C8 C24 164.6(3)
C21 C7 C8 C9 -132.9(3)
C6 C7 C8 C9 21.7(5)
C7 C8 C9 C10 -6.1(5)
C24 C8 C9 C10 -151.8(3)
C7 C8 C9 C26 143.9(3)
C24 C8 C9 C26 -1.8(3)
C26 C9 C10 C29 -19.2(3)
C8 C9 C10 C29 127.8(3)
C26 C9 C10 C11 168.0(2)
C8 C9 C10 C11 -45.0(4)
C9 C10 C11 O2 -40.3(4)
C29 C10 C11 O2 146.8(2)
C9 C10 C11 C12 142.8(2)
C29 C10 C11 C12 -30.2(3)
C2 C1 C12 C13 -10.3(4)
C2 C1 C12 C65 -133.2(3)
C2 C1 C12 C11 109.7(3)
O2 C11 C12 C1 45.6(3)
C10 C11 C12 C1 -137.5(2)
O2 C11 C12 C13 168.1(2)
C10 C11 C12 C13 -15.0(3)
O2 C11 C12 C65 -73.8(3)
C10 C11 C12 C65 103.1(2)
C1 C12 C13 C14 3.8(3)
C65 C12 C13 C14 127.3(2)
C11 C12 C13 C14 -116.2(2)
C1 C12 C13 C30 170.6(2)
C65 C12 C13 C30 -65.8(3)
C11 C12 C13 C30 50.6(3)
C30 C13 C14 C15 5.3(3)
C12 C13 C14 C15 171.7(2)
C30 C13 C14 C3 -156.9(2)
C12 C13 C14 C3 9.5(4)
C2 C3 C14 C13 -15.9(3)
C74 C3 C14 C13 -138.5(2)
C4 C3 C14 C13 105.6(3)
C2 C3 C14 C15 -179.0(2)
C74 C3 C14 C15 58.4(3)
C4 C3 C14 C15 -57.5(3)
C13 C14 C15 C32 16.9(3)
C3 C14 C15 C32 -179.9(2)
C13 C14 C15 C16 -140.2(2)
C3 C14 C15 C16 23.1(3)
C32 C15 C16 C35 6.7(3)
C14 C15 C16 C35 163.2(2)
C32 C15 C16 C17 -143.2(2)
C14 C15 C16 C17 13.3(3)
C5 C4 C17 C18 -19.9(3)
C3 C4 C17 C18 175.0(2)
C5 C4 C17 C16 134.1(2)
C3 C4 C17 C16 -31.1(3)
C35 C16 C17 C18 -4.1(3)
C15 C16 C17 C18 145.5(2)
C35 C16 C17 C4 -158.4(2)
C15 C16 C17 C4 -8.8(3)
C4 C17 C18 C19 15.1(4)
C16 C17 C18 C19 -138.8(3)
C4 C17 C18 C37 156.2(2)
C16 C17 C18 C37 2.3(4)
C17 C18 C19 C20 1.7(4)
C37 C18 C19 C20 -144.6(2)
C17 C18 C19 C39 143.1(2)
C37 C18 C19 C39 -3.1(3)
C18 C19 C20 C5 -14.0(4)
C39 C19 C20 C5 -150.5(3)
C18 C19 C20 C21 132.9(3)
C39 C19 C20 C21 -3.5(4)
C4 C5 C20 C19 9.1(4)
C6 C5 C20 C19 164.9(2)
C4 C5 C20 C21 -140.7(2)
C6 C5 C20 C21 15.1(3)
C8 C7 C21 C22 -10.0(4)
C6 C7 C21 C22 -171.1(2)
C8 C7 C21 C20 135.1(3)
C6 C7 C21 C20 -26.0(3)
C19 C20 C21 C22 3.4(4)
C5 C20 C21 C22 153.6(2)
C19 C20 C21 C7 -143.4(3)
C5 C20 C21 C7 6.9(3)
C7 C21 C22 C23 3.2(4)
C20 C21 C22 C23 -138.2(3)
C7 C21 C22 C40 140.5(3)
C20 C21 C22 C40 -0.9(4)
C21 C22 C23 C24 2.7(4)
C40 C22 C23 C24 -139.4(3)
C21 C22 C23 C42 145.4(3)
C40 C22 C23 C42 3.3(3)
C22 C23 C24 C25 141.8(3)
C42 C23 C24 C25 4.0(4)
C22 C23 C24 C8 -2.1(4)
C42 C23 C24 C8 -139.9(3)
C7 C8 C24 C23 -4.4(4)
C9 C8 C24 C23 146.7(3)
C7 C8 C24 C25 -151.2(2)
C9 C8 C24 C25 0.0(3)
C23 C24 C25 C44 -1.2(4)
C8 C24 C25 C44 147.2(2)
C23 C24 C25 C26 -146.6(2)
C8 C24 C25 C26 1.8(3)
C10 C9 C26 C27 7.4(4)
C8 C9 C26 C27 -146.4(2)
C10 C9 C26 C25 156.9(2)
C8 C9 C26 C25 3.0(3)
C44 C25 C26 C27 1.5(4)
C24 C25 C26 C27 147.1(2)
C44 C25 C26 C9 -148.7(2)
C24 C25 C26 C9 -3.1(3)
C9 C26 C27 C28 5.1(4)
C25 C26 C27 C28 -141.7(2)
C9 C26 C27 C46 143.1(2)
C25 C26 C27 C46 -3.8(3)
C26 C27 C28 C29 -5.4(4)
C46 C27 C28 C29 -147.5(2)
C26 C27 C28 C48 140.8(2)
C46 C27 C28 C48 -1.3(3)
C27 C28 C29 C10 -6.6(3)
C48 C28 C29 C10 -147.6(2)
C27 C28 C29 C30 142.4(2)
C48 C28 C29 C30 1.3(4)
C9 C10 C29 C28 19.2(3)
C11 C10 C29 C28 -167.4(2)
C9 C10 C29 C30 -130.6(2)
C11 C10 C29 C30 42.9(3)
C14 C13 C30 C31 -23.4(3)
C12 C13 C30 C31 169.2(2)
C14 C13 C30 C29 126.2(2)
C12 C13 C30 C29 -41.2(3)
C28 C29 C30 C31 -8.5(3)
C10 C29 C30 C31 141.8(2)
C28 C29 C30 C13 -157.9(2)
C10 C29 C30 C13 -7.6(3)
C13 C30 C31 C32 19.2(3)
C29 C30 C31 C32 -130.2(2)
C13 C30 C31 C49 160.4(2)
C29 C30 C31 C49 10.9(3)
C14 C15 C32 C33 -162.1(2)
C16 C15 C32 C33 -4.8(3)
C14 C15 C32 C31 -20.8(3)
C16 C15 C32 C31 136.4(2)
C30 C31 C32 C15 2.9(3)
C49 C31 C32 C15 -143.6(2)
C30 C31 C32 C33 149.0(2)
C49 C31 C32 C33 2.4(3)
C15 C32 C33 C34 0.3(4)
C31 C32 C33 C34 -144.5(2)
C15 C32 C33 C50 144.0(2)
C31 C32 C33 C50 -0.8(3)
C32 C33 C34 C35 2.0(4)
C50 C33 C34 C35 -137.2(3)
C32 C33 C34 C53 140.8(3)
C50 C33 C34 C53 1.5(4)
C15 C16 C35 C34 -4.5(4)
C17 C16 C35 C34 144.7(2)
C15 C16 C35 C36 -146.2(2)
C17 C16 C35 C36 3.1(4)
C33 C34 C35 C16 0.2(4)
C53 C34 C35 C16 -142.7(2)
C33 C34 C35 C36 146.6(2)
C53 C34 C35 C36 3.7(3)
C16 C35 C36 C37 -0.3(4)
C34 C35 C36 C37 -146.9(2)
C16 C35 C36 C54 143.3(3)
C34 C35 C36 C54 -3.3(3)
C54 C36 C37 C18 -141.0(3)
C35 C36 C37 C18 -1.6(4)
C54 C36 C37 C38 -1.6(4)
C35 C36 C37 C38 137.9(3)
C17 C18 C37 C36 0.5(4)
C19 C18 C37 C36 145.7(2)
C17 C18 C37 C38 -143.2(2)
C19 C18 C37 C38 1.9(3)
C36 C37 C38 C64 -1.0(4)
C18 C37 C38 C64 142.4(3)
C36 C37 C38 C39 -143.5(3)
C18 C37 C38 C39 0.0(3)
C64 C38 C39 C40 -2.0(4)
C37 C38 C39 C40 139.9(3)
C64 C38 C39 C19 -143.9(3)
C37 C38 C39 C19 -1.9(3)
C20 C19 C39 C40 1.2(4)
C18 C19 C39 C40 -139.0(3)
C20 C19 C39 C38 143.4(3)
C18 C19 C39 C38 3.2(3)
C38 C39 C40 C41 0.4(4)
C19 C39 C40 C41 138.2(3)
C38 C39 C40 C22 -136.5(3)
C19 C39 C40 C22 1.4(4)
C21 C22 C40 C39 -1.5(4)
C23 C22 C40 C39 139.2(3)
C21 C22 C40 C41 -142.8(3)
C23 C22 C40 C41 -2.1(3)
C39 C40 C41 C63 1.4(4)
C22 C40 C41 C63 142.8(3)
C39 C40 C41 C42 -141.2(3)
C22 C40 C41 C42 0.1(3)
C63 C41 C42 C43 1.3(4)
C40 C41 C42 C43 144.2(3)
C63 C41 C42 C23 -141.0(3)
C40 C41 C42 C23 1.8(3)
C24 C23 C42 C43 -3.3(4)
C22 C23 C42 C43 -145.5(3)
C24 C23 C42 C41 139.0(3)
C22 C23 C42 C41 -3.2(3)
C41 C42 C43 C44 -138.1(3)
C23 C42 C43 C44 -0.2(4)
C41 C42 C43 C61 -0.7(4)
C23 C42 C43 C61 137.2(3)
C26 C25 C44 C43 138.6(3)
C24 C25 C44 C43 -2.3(4)
C26 C25 C44 C45 1.9(4)
C24 C25 C44 C45 -139.0(3)
C42 C43 C44 C25 2.9(4)
C61 C43 C44 C25 -139.1(2)
C42 C43 C44 C45 144.1(2)
C61 C43 C44 C45 2.1(3)
C25 C44 C45 C46 -3.1(4)
C43 C44 C45 C46 -144.3(2)
C25 C44 C45 C60 139.4(2)
C43 C44 C45 C60 -1.7(3)
C60 C45 C46 C47 1.1(4)
C44 C45 C46 C47 139.3(2)
C60 C45 C46 C27 -137.3(3)
C44 C45 C46 C27 0.9(4)
C26 C27 C46 C45 2.6(4)
C28 C27 C46 C45 144.4(2)
C26 C27 C46 C47 -140.3(2)
C28 C27 C46 C47 1.5(3)
C45 C46 C47 C59 -2.3(4)
C27 C46 C47 C59 140.8(2)
C45 C46 C47 C48 -144.1(2)
C27 C46 C47 C48 -1.1(3)
C29 C28 C48 C49 3.9(4)
C27 C28 C48 C49 -141.1(2)
C29 C28 C48 C47 145.6(2)
C27 C28 C48 C47 0.6(3)
C59 C47 C48 C49 0.1(4)
C46 C47 C48 C49 141.8(2)
C59 C47 C48 C28 -141.5(2)
C46 C47 C48 C28 0.3(3)
C28 C48 C49 C50 136.3(3)
C47 C48 C49 C50 -1.2(4)
C28 C48 C49 C31 -1.9(3)
C47 C48 C49 C31 -139.4(2)
C30 C31 C49 C48 -5.7(4)
C32 C31 C49 C48 139.6(2)
C30 C31 C49 C50 -148.4(2)
C32 C31 C49 C50 -3.1(3)
C48 C49 C50 C51 1.7(4)
C31 C49 C50 C51 143.5(2)
C48 C49 C50 C33 -139.2(2)
C31 C49 C50 C33 2.6(3)
C34 C33 C50 C51 0.7(4)
C32 C33 C50 C51 -142.3(2)
C34 C33 C50 C49 142.0(2)
C32 C33 C50 C49 -1.1(3)
C49 C50 C51 C52 -138.3(3)
C33 C50 C51 C52 -2.2(4)
C49 C50 C51 C59 -1.0(4)
C33 C50 C51 C59 135.1(3)
C50 C51 C52 C53 1.5(4)
C59 C51 C52 C53 -139.9(3)
C50 C51 C52 C57 142.9(3)
C59 C51 C52 C57 1.4(3)
C51 C52 C53 C54 139.1(3)
C57 C52 C53 C54 2.1(4)
C51 C52 C53 C34 0.8(4)
C57 C52 C53 C34 -136.2(3)
C33 C34 C53 C52 -2.3(4)
C35 C34 C53 C52 140.5(3)
C33 C34 C53 C54 -145.5(3)
C35 C34 C53 C54 -2.8(3)
C37 C36 C54 C55 3.1(4)
C35 C36 C54 C55 -140.2(3)
C37 C36 C54 C53 145.0(3)
C35 C36 C54 C53 1.6(3)
C52 C53 C54 C55 -0.1(4)
C34 C53 C54 C55 142.6(3)
C52 C53 C54 C36 -142.0(3)
C34 C53 C54 C36 0.7(3)
C36 C54 C55 C64 -2.0(4)
C53 C54 C55 C64 -139.4(3)
C36 C54 C55 C56 135.8(3)
C53 C54 C55 C56 -1.6(4)
C54 C55 C56 C57 1.4(4)
C64 C55 C56 C57 143.5(3)
C54 C55 C56 C62 -141.0(3)
C64 C55 C56 C62 1.2(3)
C55 C56 C57 C58 -137.8(3)
C62 C56 C57 C58 0.1(4)
C55 C56 C57 C52 0.7(4)
C62 C56 C57 C52 138.6(3)
C53 C52 C57 C56 -2.4(4)
C51 C52 C57 C56 -144.1(3)
C53 C52 C57 C58 140.5(3)
C51 C52 C57 C58 -1.3(3)
C56 C57 C58 C60 1.3(4)
C52 C57 C58 C60 -141.5(3)
C56 C57 C58 C59 143.4(3)
C52 C57 C58 C59 0.6(3)
C46 C47 C59 C51 -136.4(3)
C48 C47 C59 C51 0.6(4)
C46 C47 C59 C58 1.8(4)
C48 C47 C59 C58 138.8(3)
C50 C51 C59 C47 -0.1(4)
C52 C51 C59 C47 141.6(3)
C50 C51 C59 C58 -142.8(3)
C52 C51 C59 C58 -1.1(3)
C60 C58 C59 C47 -0.1(4)
C57 C58 C59 C47 -142.5(3)
C60 C58 C59 C51 142.7(2)
C57 C58 C59 C51 0.3(3)
C57 C58 C60 C45 136.8(3)
C59 C58 C60 C45 -1.1(4)
C57 C58 C60 C61 -1.5(4)
C59 C58 C60 C61 -139.3(3)
C46 C45 C60 C58 0.6(4)
C44 C45 C60 C58 -141.8(2)
C46 C45 C60 C61 143.2(2)
C44 C45 C60 C61 0.7(3)
C58 C60 C61 C62 0.2(4)
C45 C60 C61 C62 -142.5(3)
C58 C60 C61 C43 143.3(2)
C45 C60 C61 C43 0.6(3)
C42 C43 C61 C62 -0.3(4)
C44 C43 C61 C62 141.6(2)
C42 C43 C61 C60 -143.5(2)
C44 C43 C61 C60 -1.6(3)
C60 C61 C62 C63 139.5(3)
C43 C61 C62 C63 0.7(4)
C60 C61 C62 C56 1.1(4)
C43 C61 C62 C56 -137.6(3)
C57 C56 C62 C61 -1.3(4)
C55 C56 C62 C61 141.4(3)
C57 C56 C62 C63 -143.8(3)
C55 C56 C62 C63 -1.1(3)
C40 C41 C63 C62 -138.9(3)
C42 C41 C63 C62 -0.9(4)
C40 C41 C63 C64 -1.7(4)
C42 C41 C63 C64 136.4(3)
C61 C62 C63 C41 -0.2(4)
C56 C62 C63 C41 142.4(3)
C61 C62 C63 C64 -141.9(3)
C56 C62 C63 C64 0.7(3)
C39 C38 C64 C55 139.5(3)
C37 C38 C64 C55 2.1(4)
C39 C38 C64 C63 1.8(4)
C37 C38 C64 C63 -135.6(3)
C54 C55 C64 C38 -0.6(4)
C56 C55 C64 C38 -142.7(3)
C54 C55 C64 C63 141.3(3)
C56 C55 C64 C63 -0.7(3)
C41 C63 C64 C38 0.1(4)
C62 C63 C64 C38 142.2(3)
C41 C63 C64 C55 -142.1(3)
C62 C63 C64 C55 0.0(3)
C1 C12 C65 N2 -152.2(2)
C13 C12 C65 N2 83.2(3)
C11 C12 C65 N2 -34.2(3)
C1 C12 C65 C66 28.2(3)
C13 C12 C65 C66 -96.4(3)
C11 C12 C65 C66 146.2(2)
N2 C65 C66 C67 -0.8(4)
C12 C65 C66 C67 178.7(2)
C65 C66 C67 C68 0.5(4)
C66 C67 C68 C69 0.4(4)
C67 C68 C69 N2 -1.1(4)
C67 C68 C69 C70 179.0(3)
N2 C69 C70 C87 -5(2)
C68 C69 C70 C87 175(2)
N2 C69 C70 C71 167.1(4)
C68 C69 C70 C71 -13.0(5)
N2 C69 C70 C72 -69.1(4)
C68 C69 C70 C72 110.8(3)
N2 C69 C70 C73 48.0(4)
C68 C69 C70 C73 -132.1(3)
N2 C69 C70 C85 140.1(13)
C68 C69 C70 C85 -40.0(13)
N2 C69 C70 C86 -126.8(10)
C68 C69 C70 C86 53.1(10)
C2 C3 C74 N1 86.1(3)
C14 C3 C74 N1 -148.8(2)
C4 C3 C74 N1 -36.7(3)
C2 C3 C74 C75 -91.6(3)
C14 C3 C74 C75 33.5(3)
C4 C3 C74 C75 145.6(2)
N1 C74 C75 C76 2.1(4)
C3 C74 C75 C76 179.6(2)
C74 C75 C76 C77 -0.7(4)
C75 C76 C77 C78 -0.9(4)
C76 C77 C78 N1 1.3(4)
C76 C77 C78 C79 -179.7(2)
N1 C78 C79 C88 -121.7(11)
C77 C78 C79 C88 59.2(11)
N1 C78 C79 C81 70.0(4)
C77 C78 C79 C81 -109.1(4)
N1 C78 C79 C82 -51.0(3)
C77 C78 C79 C82 129.9(3)
N1 C78 C79 C80 -168.9(3)
C77 C78 C79 C80 12.0(4)
N1 C78 C79 C90 9.3(10)
C77 C78 C79 C90 -169.8(10)
N1 C78 C79 C89 118.7(8)
C77 C78 C79 C89 -60.4(8)
C75 C74 N1 C78 -1.7(4)
C3 C74 N1 C78 -179.5(2)
C77 C78 N1 C74 0.0(4)
C79 C78 N1 C74 -179.1(2)
C66 C65 N2 C69 0.1(4)
C12 C65 N2 C69 -179.5(2)
C68 C69 N2 C65 0.9(4)
C70 C69 N2 C65 -179.2(2)
