#------------------------------------------------------------------------------
#$Date: 2020-09-30 08:15:13 +0300 (Wed, 30 Sep 2020) $
#$Revision: 256850 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/24/36/2243607.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2243607
loop_
_publ_author_name
'Qin, Qian'
'Mague, Joel T.'
'Gould, Haley E.'
'Vasquez, Samuel E.'
'Heyer, Anthony E.'
_publ_section_title
;
 Crystal structures of two charge--transfer complexes of
 benzo[1,2-c:3,4-c':5,6-c'']trithiophene
 (D₃ₕ-BTT)
;
_journal_coeditor_code           ZL2760
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1573
_journal_page_last               1577
_journal_paper_doi               10.1107/S2056989019013161
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C12 H6 S3, C12 H4 N4'
_chemical_formula_moiety         'C12 H6 S3, C12 H4 N4'
_chemical_formula_sum            'C24 H10 N4 S3'
_chemical_formula_weight         450.54
_chemical_name_systematic
Benzo[1,2-c:3,4-c':5,6-c'']trithiophene--7,7,8,8-tetracyanoquinodimethane
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 100.1360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   14.2567(3)
_cell_length_b                   39.0280(7)
_cell_length_c                   15.2295(3)
_cell_measurement_reflns_used    9404
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      69.914
_cell_measurement_theta_min      3.258
_cell_volume                     8341.6(3)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2018/1 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            69033
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         70.061
_diffrn_reflns_theta_min         2.264
_diffrn_source                   'INCOATEC I\mS micro-focus source'
_exptl_absorpt_coefficient_mu    3.408
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.37
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.068
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.566
_refine_ls_extinction_coef       0.00038(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018/1 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1118
_refine_ls_number_reflns         15720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0446P)²+3.1400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                11912
_reflns_number_total             15720
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            zl2760sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243607
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.367
_shelx_estimated_absorpt_t_max   0.801
loop_
_space_group_symop_operation_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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.84055(6) 0.39144(2) 0.49559(4) 0.0749(2) Uani d 1 . .
S S2 0.83062(6) 0.50480(2) 0.79935(5) 0.06945(19) Uani d 1 . .
S S3 0.97852(6) 0.35327(2) 0.90678(4) 0.06507(18) Uani d 1 . .
C C49 0.88457(15) 0.39131(6) 0.66490(14) 0.0441(5) Uani d 1 . .
C C50 0.84862(16) 0.42488(6) 0.64055(14) 0.0474(5) Uani d 1 . .
C C51 0.84686(16) 0.45071(6) 0.70970(15) 0.0469(5) Uani d 1 . .
C C52 0.87809(16) 0.44200(5) 0.80186(15) 0.0449(5) Uani d 1 . .
C C53 0.91165(15) 0.40751(5) 0.82677(14) 0.0426(5) Uani d 1 . .
C C54 0.91554(15) 0.38240(5) 0.75838(14) 0.0421(5) Uani d 1 . .
C C55 0.88401(19) 0.37071(7) 0.59225(16) 0.0574(6) Uani d 1 . .
H H55 0.904884 0.348090 0.595366 0.069 Uiso calc 1 . .
C C56 0.8224(2) 0.42822(7) 0.55060(17) 0.0648(7) Uani d 1 . .
H H56 0.797477 0.448215 0.522476 0.078 Uiso calc 1 . .
C C57 0.81906(19) 0.48428(6) 0.70003(18) 0.0602(6) Uani d 1 . .
H H57 0.796495 0.494606 0.645348 0.072 Uiso calc 1 . .
C C58 0.87337(19) 0.46929(6) 0.85742(17) 0.0567(6) Uani d 1 . .
H H58 0.891301 0.468482 0.919130 0.068 Uiso calc 1 . .
C C59 0.94359(18) 0.39493(6) 0.91007(15) 0.0546(6) Uani d 1 . .
H H59 0.946034 0.407519 0.962270 0.066 Uiso calc 1 . .
C C60 0.95148(18) 0.35195(6) 0.79388(16) 0.0533(6) Uani d 1 . .
H H60 0.960098 0.332747 0.760026 0.064 Uiso calc 1 . .
N N1 0.2591(2) 0.43047(6) 0.33043(17) 0.0854(8) Uani d 1 . .
N N2 0.1476(2) 0.42514(7) 0.04713(18) 0.0909(9) Uani d 1 . .
N N3 -0.00125(19) 0.22220(7) 0.09289(17) 0.0787(7) Uani d 1 . .
N N4 0.08798(18) 0.22423(6) 0.37656(17) 0.0734(6) Uani d 1 . .
C C1 0.2214(2) 0.41435(6) 0.27299(17) 0.0598(6) Uani d 1 . .
C C2 0.17541(18) 0.39441(6) 0.19893(16) 0.0524(5) Uani d 1 . .
C C3 0.1598(2) 0.41159(6) 0.11411(18) 0.0626(7) Uani d 1 . .
C C4 0.14938(16) 0.36084(6) 0.20744(15) 0.0468(5) Uani d 1 . .
C C5 0.16313(16) 0.34399(6) 0.29316(14) 0.0478(5) Uani d 1 . .
H H5 0.190536 0.356008 0.343960 0.057 Uiso calc 1 . .
C C6 0.13704(16) 0.31135(6) 0.30055(15) 0.0477(5) Uani d 1 . .
H H6 0.145591 0.301148 0.356583 0.057 Uiso calc 1 . .
C C7 0.09582(15) 0.29167(6) 0.22303(14) 0.0443(5) Uani d 1 . .
C C8 0.08292(16) 0.30846(6) 0.13756(15) 0.0500(5) Uani d 1 . .
H H8 0.056495 0.296381 0.086545 0.060 Uiso calc 1 . .
C C9 0.10842(16) 0.34123(6) 0.13049(15) 0.0504(5) Uani d 1 . .
H H9 0.099390 0.351491 0.074529 0.060 Uiso calc 1 . .
C C10 0.06977(16) 0.25799(6) 0.22977(16) 0.0489(5) Uani d 1 . .
C C11 0.08081(18) 0.23987(6) 0.31212(18) 0.0543(6) Uani d 1 . .
C C12 0.02986(18) 0.23842(6) 0.15278(17) 0.0553(6) Uani d 1 . .
S S4 0.89924(5) 0.26364(2) 0.44991(4) 0.06419(18) Uani d 1 . .
S S5 0.89951(5) 0.38717(2) 0.17110(5) 0.06666(19) Uani d 1 . .
S S6 0.74345(6) 0.23932(2) 0.03393(4) 0.06735(19) Uani d 1 . .
C C61 0.81337(15) 0.26352(5) 0.18689(14) 0.0422(5) Uani d 1 . .
C C62 0.84797(15) 0.26921(5) 0.28141(14) 0.0426(5) Uani d 1 . .
C C63 0.88671(15) 0.30189(5) 0.31239(14) 0.0442(5) Uani d 1 . .
C C64 0.88625(15) 0.33001(5) 0.24852(15) 0.0444(5) Uani d 1 . .
C C65 0.85021(15) 0.32449(5) 0.15600(15) 0.0448(5) Uani d 1 . .
C C66 0.81512(15) 0.29083(5) 0.12405(14) 0.0436(5) Uani d 1 . .
C C67 0.85041(17) 0.24630(6) 0.35012(15) 0.0521(5) Uani d 1 . .
H H67 0.827963 0.223919 0.342858 0.063 Uiso calc 1 . .
C C68 0.91787(18) 0.30205(6) 0.40273(16) 0.0561(6) Uani d 1 . .
H H68 0.945840 0.320873 0.434512 0.067 Uiso calc 1 . .
C C69 0.91584(18) 0.36313(6) 0.26580(19) 0.0588(6) Uani d 1 . .
H H69 0.941595 0.371414 0.322144 0.071 Uiso calc 1 . .
C C70 0.85299(17) 0.35368(6) 0.10659(18) 0.0552(6) Uani d 1 . .
H H70 0.832013 0.354996 0.045306 0.066 Uiso calc 1 . .
C C71 0.77918(19) 0.28094(6) 0.03891(16) 0.0578(6) Uani d 1 . .
H H71 0.774746 0.295247 -0.010492 0.069 Uiso calc 1 . .
C C72 0.77642(18) 0.23411(6) 0.14584(16) 0.0527(6) Uani d 1 . .
H H72 0.770085 0.213677 0.175673 0.063 Uiso calc 1 . .
N N5 0.0065(3) 0.55087(8) 0.6289(2) 0.1136(11) Uani d 1 . .
N N6 0.1009(3) 0.53006(8) 0.9116(2) 0.1167(12) Uani d 1 . .
N N7 0.20976(18) 0.32793(5) 0.79665(16) 0.0666(6) Uani d 1 . .
N N8 0.1443(3) 0.35063(8) 0.51307(18) 0.1000(10) Uani d 1 . .
C C13 0.0348(2) 0.53153(7) 0.6840(2) 0.0784(9) Uani d 1 . .
C C14 0.0698(2) 0.50701(6) 0.7522(2) 0.0634(7) Uani d 1 . .
C C15 0.0866(3) 0.51971(7) 0.8411(2) 0.0794(9) Uani d 1 . .
C C16 0.08646(17) 0.47346(6) 0.73223(17) 0.0534(6) Uani d 1 . .
C C17 0.12012(17) 0.44925(6) 0.80242(16) 0.0516(5) Uani d 1 . .
H H17 0.128674 0.456315 0.861610 0.062 Uiso calc 1 . .
C C18 0.13914(16) 0.41679(6) 0.78343(15) 0.0485(5) Uani d 1 . .
H H18 0.159753 0.401558 0.829768 0.058 Uiso calc 1 . .
C C19 0.12832(16) 0.40499(6) 0.69263(15) 0.0470(5) Uani d 1 . .
C C20 0.09238(17) 0.42897(6) 0.62247(16) 0.0546(6) Uani d 1 . .
H H20 0.083080 0.421884 0.563266 0.065 Uiso calc 1 . .
C C21 0.07233(18) 0.46135(6) 0.64201(17) 0.0585(6) Uani d 1 . .
H H21 0.048665 0.476314 0.595894 0.070 Uiso calc 1 . .
C C22 0.15167(17) 0.37213(6) 0.67347(16) 0.0505(5) Uani d 1 . .
C C23 0.18467(17) 0.34764(6) 0.74240(17) 0.0516(5) Uani d 1 . .
C C24 0.1464(2) 0.36010(7) 0.58407(19) 0.0651(7) Uani d 1 . .
S S7 0.45070(5) 0.33951(2) 0.74534(5) 0.05738(16) Uani d 1 . .
S S8 0.28412(6) 0.47068(2) 0.51692(4) 0.06695(19) Uani d 1 . .
S S9 0.37613(6) 0.47960(2) 0.94335(5) 0.0723(2) Uani d 1 . .
C C73 0.40777(15) 0.40025(5) 0.78651(14) 0.0438(5) Uani d 1 . .
C C74 0.38254(15) 0.39779(5) 0.69105(14) 0.0420(5) Uani d 1 . .
C C75 0.34447(16) 0.42764(5) 0.63916(14) 0.0434(5) Uani d 1 . .
C C76 0.33288(16) 0.45949(5) 0.68329(15) 0.0447(5) Uani d 1 . .
C C77 0.35436(16) 0.46162(5) 0.78007(15) 0.0447(5) Uani d 1 . .
C C78 0.39107(16) 0.43212(6) 0.83154(14) 0.0453(5) Uani d 1 . .
C C79 0.44628(17) 0.37044(6) 0.82335(16) 0.0526(6) Uani d 1 . .
H H79 0.467668 0.367361 0.884131 0.063 Uiso calc 1 . .
C C80 0.40149(17) 0.36586(6) 0.66086(16) 0.0508(5) Uani d 1 . .
H H80 0.388896 0.359386 0.601168 0.061 Uiso calc 1 . .
C C81 0.31984(19) 0.43039(6) 0.54856(16) 0.0552(6) Uani d 1 . .
H H81 0.322358 0.412370 0.509078 0.066 Uiso calc 1 . .
C C82 0.30046(19) 0.48487(6) 0.62408(16) 0.0563(6) Uani d 1 . .
H H82 0.288735 0.507220 0.640364 0.068 Uiso calc 1 . .
C C83 0.34359(19) 0.48894(6) 0.83340(17) 0.0581(6) Uani d 1 . .
H H83 0.320994 0.510243 0.811916 0.070 Uiso calc 1 . .
C C84 0.40570(19) 0.43872(7) 0.92096(16) 0.0581(6) Uani d 1 . .
H H84 0.429132 0.422706 0.964562 0.070 Uiso calc 1 . .
N N9 0.72274(19) 0.34886(6) 0.87636(18) 0.0768(7) Uani d 1 . .
N N10 0.6576(2) 0.34271(6) 0.58647(18) 0.0805(7) Uani d 1 . .
N N11 0.4812(2) 0.54939(6) 0.57408(15) 0.0775(7) Uani d 1 . .
N N12 0.5506(2) 0.55348(6) 0.85586(16) 0.0849(8) Uani d 1 . .
C C25 0.69586(18) 0.36239(6) 0.81055(18) 0.0550(6) Uani d 1 . .
C C26 0.66168(16) 0.37944(6) 0.72796(16) 0.0494(5) Uani d 1 . .
C C27 0.65884(18) 0.35911(6) 0.64893(18) 0.0566(6) Uani d 1 . .
C C28 0.63244(15) 0.41299(5) 0.72477(14) 0.0436(5) Uani d 1 . .
C C29 0.59686(16) 0.42969(5) 0.64131(15) 0.0474(5) Uani d 1 . .
H H29 0.593363 0.417564 0.588260 0.057 Uiso calc 1 . .
C C30 0.56859(16) 0.46263(5) 0.63902(14) 0.0465(5) Uani d 1 . .
H H30 0.545631 0.472905 0.584367 0.056 Uiso calc 1 . .
C C31 0.57332(16) 0.48223(5) 0.71983(14) 0.0437(5) Uani d 1 . .
C C32 0.60779(17) 0.46534(6) 0.80345(14) 0.0487(5) Uani d 1 . .
H H32 0.610491 0.477350 0.856574 0.058 Uiso calc 1 . .
C C33 0.63603(17) 0.43252(6) 0.80562(15) 0.0489(5) Uani d 1 . .
H H33 0.658353 0.422179 0.860313 0.059 Uiso calc 1 . .
C C34 0.54562(17) 0.51595(5) 0.71695(14) 0.0466(5) Uani d 1 . .
C C35 0.51007(19) 0.53373(6) 0.63650(15) 0.0526(6) Uani d 1 . .
C C36 0.5492(2) 0.53617(6) 0.79555(16) 0.0573(6) Uani d 1 . .
S S10 0.46319(6) 0.35807(2) 0.41424(5) 0.0803(2) Uani d 1 . .
S S11 0.28792(5) 0.21874(2) 0.22857(6) 0.0743(2) Uani d 1 . .
S S12 0.31096(6) 0.35350(2) -0.00664(4) 0.06436(18) Uani d 1 . .
C C85 0.36342(15) 0.33969(5) 0.15849(14) 0.0439(5) Uani d 1 . .
C C86 0.39724(16) 0.34094(6) 0.25398(15) 0.0476(5) Uani d 1 . .
C C87 0.39319(17) 0.31054(6) 0.30705(16) 0.0525(6) Uani d 1 . .
C C88 0.35319(16) 0.27905(6) 0.26459(17) 0.0516(6) Uani d 1 . .
C C89 0.31797(16) 0.27810(5) 0.17079(16) 0.0469(5) Uani d 1 . .
C C90 0.32373(15) 0.30874(5) 0.11668(15) 0.0442(5) Uani d 1 . .
C C91 0.43345(19) 0.36839(7) 0.30488(17) 0.0602(6) Uani d 1 . .
H H91 0.440845 0.390139 0.282081 0.072 Uiso calc 1 . .
C C92 0.4277(2) 0.31677(8) 0.39511(18) 0.0712(8) Uani d 1 . .
H H92 0.431389 0.300254 0.439596 0.085 Uiso calc 1 . .
C C93 0.34102(19) 0.24779(7) 0.3036(2) 0.0685(8) Uani d 1 . .
H H93 0.359843 0.243241 0.364044 0.082 Uiso calc 1 . .
C C94 0.28058(18) 0.24686(6) 0.14272(19) 0.0593(6) Uani d 1 . .
H H94 0.254412 0.241696 0.083892 0.071 Uiso calc 1 . .
C C95 0.29310(18) 0.31296(6) 0.02765(16) 0.0533(6) Uani d 1 . .
H H95 0.265496 0.295631 -0.010200 0.064 Uiso calc 1 . .
C C96 0.36077(18) 0.36586(6) 0.09813(16) 0.0550(6) Uani d 1 . .
H H96 0.383578 0.387824 0.112810 0.066 Uiso calc 1 . .
N N13 0.7165(2) 0.43205(6) 0.3054(2) 0.0913(8) Uani d 1 . .
N N14 0.6326(2) 0.41094(8) 0.0233(2) 0.0984(9) Uani d 1 . .
N N15 0.5910(2) 0.23135(7) 0.42366(18) 0.0826(7) Uani d 1 . .
N N16 0.51627(17) 0.20817(6) 0.14068(16) 0.0693(6) Uani d 1 . .
C C37 0.6901(2) 0.41224(6) 0.25165(19) 0.0623(7) Uani d 1 . .
C C38 0.65620(17) 0.38776(6) 0.18357(17) 0.0529(6) Uani d 1 . .
C C39 0.6429(2) 0.40055(7) 0.0943(2) 0.0650(7) Uani d 1 . .
C C40 0.63911(16) 0.35419(6) 0.20266(16) 0.0474(5) Uani d 1 . .
C C41 0.65520(16) 0.34202(6) 0.29330(15) 0.0496(5) Uani d 1 . .
H H41 0.679160 0.356958 0.339393 0.060 Uiso calc 1 . .
C C42 0.63616(16) 0.30945(6) 0.31230(16) 0.0502(5) Uani d 1 . .
H H42 0.647118 0.302169 0.371363 0.060 Uiso calc 1 . .
C C43 0.59909(15) 0.28564(6) 0.24280(15) 0.0466(5) Uani d 1 . .
C C44 0.58559(16) 0.29757(6) 0.15162(16) 0.0511(5) Uani d 1 . .
H H44 0.563387 0.282474 0.105374 0.061 Uiso calc 1 . .
C C45 0.60463(17) 0.33007(6) 0.13286(16) 0.0512(5) Uani d 1 . .
H H45 0.595423 0.337202 0.073698 0.061 Uiso calc 1 . .
C C46 0.57684(16) 0.25262(6) 0.26187(16) 0.0497(5) Uani d 1 . .
C C47 0.58572(19) 0.24062(6) 0.35168(19) 0.0580(6) Uani d 1 . .
C C48 0.54294(18) 0.22815(6) 0.19383(18) 0.0533(6) Uani d 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C55 S1 C56 . . 92.23(12) ?
C57 S2 C58 . . 92.80(12) ?
C60 S3 C59 . . 92.48(11) ?
C55 C49 C50 . . 112.2(2) ?
C55 C49 C54 . . 127.5(2) ?
C50 C49 C54 . . 120.31(19) ?
C56 C50 C49 . . 111.8(2) ?
C56 C50 C51 . . 128.5(2) ?
C49 C50 C51 . . 119.69(19) ?
C57 C51 C52 . . 111.4(2) ?
C57 C51 C50 . . 128.6(2) ?
C52 C51 C50 . . 119.96(19) ?
C58 C52 C51 . . 112.3(2) ?
C58 C52 C53 . . 127.4(2) ?
C51 C52 C53 . . 120.28(19) ?
C59 C53 C54 . . 112.3(2) ?
C59 C53 C52 . . 128.1(2) ?
C54 C53 C52 . . 119.60(19) ?
C60 C54 C53 . . 111.4(2) ?
C60 C54 C49 . . 128.5(2) ?
C53 C54 C49 . . 120.10(19) ?
C49 C55 S1 . . 111.75(19) ?
C49 C55 H55 . . 124.1 ?
S1 C55 H55 . . 124.1 ?
C50 C56 S1 . . 112.0(2) ?
C50 C56 H56 . . 124.0 ?
S1 C56 H56 . . 124.0 ?
C51 C57 S2 . . 112.05(19) ?
C51 C57 H57 . . 124.0 ?
S2 C57 H57 . . 124.0 ?
C52 C58 S2 . . 111.41(19) ?
C52 C58 H58 . . 124.3 ?
S2 C58 H58 . . 124.3 ?
C53 C59 S3 . . 111.61(18) ?
C53 C59 H59 . . 124.2 ?
S3 C59 H59 . . 124.2 ?
C54 C60 S3 . . 112.15(18) ?
C54 C60 H60 . . 123.9 ?
S3 C60 H60 . . 123.9 ?
N1 C1 C2 . . 178.4(3) ?
C4 C2 C1 . . 122.5(2) ?
C4 C2 C3 . . 121.9(2) ?
C1 C2 C3 . . 115.6(2) ?
N2 C3 C2 . . 179.9(4) ?
C2 C4 C9 . . 120.6(2) ?
C2 C4 C5 . . 121.6(2) ?
C9 C4 C5 . . 117.8(2) ?
C6 C5 C4 . . 121.0(2) ?
C6 C5 H5 . . 119.5 ?
C4 C5 H5 . . 119.5 ?
C5 C6 C7 . . 121.1(2) ?
C5 C6 H6 . . 119.4 ?
C7 C6 H6 . . 119.4 ?
C10 C7 C8 . . 120.6(2) ?
C10 C7 C6 . . 121.6(2) ?
C8 C7 C6 . . 117.8(2) ?
C9 C8 C7 . . 120.9(2) ?
C9 C8 H8 . . 119.5 ?
C7 C8 H8 . . 119.5 ?
C8 C9 C4 . . 121.4(2) ?
C8 C9 H9 . . 119.3 ?
C4 C9 H9 . . 119.3 ?
C7 C10 C11 . . 123.4(2) ?
C7 C10 C12 . . 121.5(2) ?
C11 C10 C12 . . 115.0(2) ?
N4 C11 C10 . . 177.3(3) ?
N3 C12 C10 . . 178.3(3) ?
C67 S4 C68 . . 92.47(12) ?
C70 S5 C69 . . 92.71(12) ?
C72 S6 C71 . . 92.39(12) ?
C72 C61 C66 . . 111.6(2) ?
C72 C61 C62 . . 128.1(2) ?
C66 C61 C62 . . 120.26(19) ?
C67 C62 C63 . . 111.8(2) ?
C67 C62 C61 . . 127.9(2) ?
C63 C62 C61 . . 120.31(19) ?
C68 C63 C62 . . 111.9(2) ?
C68 C63 C64 . . 128.8(2) ?
C62 C63 C64 . . 119.4(2) ?
C69 C64 C65 . . 112.1(2) ?
C69 C64 C63 . . 127.8(2) ?
C65 C64 C63 . . 120.03(19) ?
C70 C65 C64 . . 112.1(2) ?
C70 C65 C66 . . 127.4(2) ?
C64 C65 C66 . . 120.51(19) ?
C71 C66 C61 . . 112.1(2) ?
C71 C66 C65 . . 128.4(2) ?
C61 C66 C65 . . 119.4(2) ?
C62 C67 S4 . . 111.98(18) ?
C62 C67 H67 . . 124.0 ?
S4 C67 H67 . . 124.0 ?
C63 C68 S4 . . 111.88(18) ?
C63 C68 H68 . . 124.1 ?
S4 C68 H68 . . 124.1 ?
C64 C69 S5 . . 111.4(2) ?
C64 C69 H69 . . 124.3 ?
S5 C69 H69 . . 124.3 ?
C65 C70 S5 . . 111.6(2) ?
C65 C70 H70 . . 124.2 ?
S5 C70 H70 . . 124.2 ?
C66 C71 S6 . . 111.86(18) ?
C66 C71 H71 . . 124.1 ?
S6 C71 H71 . . 124.1 ?
C61 C72 S6 . . 112.00(17) ?
C61 C72 H72 . . 124.0 ?
S6 C72 H72 . . 124.0 ?
N5 C13 C14 . . 179.3(4) ?
C16 C14 C15 . . 122.4(3) ?
C16 C14 C13 . . 121.8(3) ?
C15 C14 C13 . . 115.8(3) ?
N6 C15 C14 . . 179.1(4) ?
C14 C16 C21 . . 121.7(2) ?
C14 C16 C17 . . 120.5(2) ?
C21 C16 C17 . . 117.8(2) ?
C18 C17 C16 . . 120.9(2) ?
C18 C17 H17 . . 119.6 ?
C16 C17 H17 . . 119.6 ?
C17 C18 C19 . . 121.3(2) ?
C17 C18 H18 . . 119.4 ?
C19 C18 H18 . . 119.4 ?
C22 C19 C18 . . 121.0(2) ?
C22 C19 C20 . . 121.1(2) ?
C18 C19 C20 . . 117.9(2) ?
C21 C20 C19 . . 120.5(2) ?
C21 C20 H20 . . 119.7 ?
C19 C20 H20 . . 119.7 ?
C20 C21 C16 . . 121.6(2) ?
C20 C21 H21 . . 119.2 ?
C16 C21 H21 . . 119.2 ?
C19 C22 C24 . . 122.4(2) ?
C19 C22 C23 . . 121.9(2) ?
C24 C22 C23 . . 115.7(2) ?
N7 C23 C22 . . 179.0(3) ?
N8 C24 C22 . . 178.5(4) ?
C80 S7 C79 . . 92.19(11) ?
C81 S8 C82 . . 92.62(12) ?
C83 S9 C84 . . 92.19(12) ?
C79 C73 C74 . . 111.7(2) ?
C79 C73 C78 . . 128.3(2) ?
C74 C73 C78 . . 119.96(19) ?
C80 C74 C73 . . 111.75(19) ?
C80 C74 C75 . . 128.4(2) ?
C73 C74 C75 . . 119.85(19) ?
C81 C75 C76 . . 112.0(2) ?
C81 C75 C74 . . 128.0(2) ?
C76 C75 C74 . . 120.02(19) ?
C82 C76 C75 . . 111.9(2) ?
C82 C76 C77 . . 127.9(2) ?
C75 C76 C77 . . 120.19(19) ?
C83 C77 C78 . . 111.7(2) ?
C83 C77 C76 . . 128.5(2) ?
C78 C77 C76 . . 119.86(19) ?
C84 C78 C77 . . 111.7(2) ?
C84 C78 C73 . . 128.3(2) ?
C77 C78 C73 . . 119.98(19) ?
C73 C79 S7 . . 112.29(18) ?
C73 C79 H79 . . 123.9 ?
S7 C79 H79 . . 123.9 ?
C74 C80 S7 . . 112.05(18) ?
C74 C80 H80 . . 124.0 ?
S7 C80 H80 . . 124.0 ?
C75 C81 S8 . . 111.75(18) ?
C75 C81 H81 . . 124.1 ?
S8 C81 H81 . . 124.1 ?
C76 C82 S8 . . 111.78(18) ?
C76 C82 H82 . . 124.1 ?
S8 C82 H82 . . 124.1 ?
C77 C83 S9 . . 112.30(19) ?
C77 C83 H83 . . 123.9 ?
S9 C83 H83 . . 123.9 ?
C78 C84 S9 . . 112.16(19) ?
C78 C84 H84 . . 123.9 ?
S9 C84 H84 . . 123.9 ?
N9 C25 C26 . . 179.7(3) ?
C28 C26 C25 . . 122.0(2) ?
C28 C26 C27 . . 122.3(2) ?
C25 C26 C27 . . 115.8(2) ?
N10 C27 C26 . . 179.1(3) ?
C26 C28 C29 . . 121.4(2) ?
C26 C28 C33 . . 120.6(2) ?
C29 C28 C33 . . 117.96(19) ?
C30 C29 C28 . . 120.9(2) ?
C30 C29 H29 . . 119.6 ?
C28 C29 H29 . . 119.6 ?
C29 C30 C31 . . 121.1(2) ?
C29 C30 H30 . . 119.5 ?
C31 C30 H30 . . 119.5 ?
C34 C31 C30 . . 120.8(2) ?
C34 C31 C32 . . 121.2(2) ?
C30 C31 C32 . . 118.00(19) ?
C33 C32 C31 . . 120.8(2) ?
C33 C32 H32 . . 119.6 ?
C31 C32 H32 . . 119.6 ?
C32 C33 C28 . . 121.2(2) ?
C32 C33 H33 . . 119.4 ?
C28 C33 H33 . . 119.4 ?
C31 C34 C35 . . 123.5(2) ?
C31 C34 C36 . . 122.4(2) ?
C35 C34 C36 . . 114.1(2) ?
N11 C35 C34 . . 176.8(3) ?
N12 C36 C34 . . 177.0(3) ?
C91 S10 C92 . . 92.38(13) ?
C93 S11 C94 . . 92.66(13) ?
C96 S12 C95 . . 92.07(12) ?
C96 C85 C90 . . 111.6(2) ?
C96 C85 C86 . . 127.8(2) ?
C90 C85 C86 . . 120.58(19) ?
C91 C86 C87 . . 112.0(2) ?
C91 C86 C85 . . 128.3(2) ?
C87 C86 C85 . . 119.7(2) ?
C92 C87 C86 . . 111.1(2) ?
C92 C87 C88 . . 129.1(2) ?
C86 C87 C88 . . 119.7(2) ?
C93 C88 C89 . . 111.0(2) ?
C93 C88 C87 . . 128.6(3) ?
C89 C88 C87 . . 120.5(2) ?
C94 C89 C88 . . 112.6(2) ?
C94 C89 C90 . . 127.6(2) ?
C88 C89 C90 . . 119.8(2) ?
C95 C90 C85 . . 111.9(2) ?
C95 C90 C89 . . 128.4(2) ?
C85 C90 C89 . . 119.7(2) ?
C86 C91 S10 . . 112.0(2) ?
C86 C91 H91 . . 124.0 ?
S10 C91 H91 . . 124.0 ?
C87 C92 S10 . . 112.5(2) ?
C87 C92 H92 . . 123.8 ?
S10 C92 H92 . . 123.8 ?
C88 C93 S11 . . 112.2(2) ?
C88 C93 H93 . . 123.9 ?
S11 C93 H93 . . 123.9 ?
C89 C94 S11 . . 111.6(2) ?
C89 C94 H94 . . 124.2 ?
S11 C94 H94 . . 124.2 ?
C90 C95 S12 . . 112.35(18) ?
C90 C95 H95 . . 123.8 ?
S12 C95 H95 . . 123.8 ?
C85 C96 S12 . . 112.11(18) ?
C85 C96 H96 . . 123.9 ?
S12 C96 H96 . . 123.9 ?
N13 C37 C38 . . 179.3(3) ?
C40 C38 C39 . . 122.4(2) ?
C40 C38 C37 . . 122.3(2) ?
C39 C38 C37 . . 115.3(2) ?
N14 C39 C38 . . 179.5(4) ?
C38 C40 C41 . . 120.9(2) ?
C38 C40 C45 . . 121.2(2) ?
C41 C40 C45 . . 117.9(2) ?
C42 C41 C40 . . 121.0(2) ?
C42 C41 H41 . . 119.5 ?
C40 C41 H41 . . 119.5 ?
C41 C42 C43 . . 121.1(2) ?
C41 C42 H42 . . 119.5 ?
C43 C42 H42 . . 119.5 ?
C46 C43 C42 . . 121.4(2) ?
C46 C43 C44 . . 120.7(2) ?
C42 C43 C44 . . 117.9(2) ?
C45 C44 C43 . . 120.9(2) ?
C45 C44 H44 . . 119.6 ?
C43 C44 H44 . . 119.6 ?
C44 C45 C40 . . 121.2(2) ?
C44 C45 H45 . . 119.4 ?
C40 C45 H45 . . 119.4 ?
C43 C46 C48 . . 122.4(2) ?
C43 C46 C47 . . 121.7(2) ?
C48 C46 C47 . . 115.9(2) ?
N15 C47 C46 . . 178.5(3) ?
N16 C48 C46 . . 178.8(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C55 . 1.699(3) ?
S1 C56 . 1.705(3) ?
S2 C57 . 1.694(3) ?
S2 C58 . 1.699(3) ?
S3 C60 . 1.695(2) ?
S3 C59 . 1.704(2) ?
C49 C55 . 1.367(3) ?
C49 C50 . 1.432(3) ?
C49 C54 . 1.457(3) ?
C50 C56 . 1.361(3) ?
C50 C51 . 1.461(3) ?
C51 C57 . 1.369(3) ?
C51 C52 . 1.437(3) ?
C52 C58 . 1.369(3) ?
C52 C53 . 1.456(3) ?
C53 C59 . 1.362(3) ?
C53 C54 . 1.438(3) ?
C54 C60 . 1.367(3) ?
C55 H55 . 0.9300 ?
C56 H56 . 0.9300 ?
C57 H57 . 0.9300 ?
C58 H58 . 0.9300 ?
C59 H59 . 0.9300 ?
C60 H60 . 0.9300 ?
N1 C1 . 1.133(3) ?
N2 C3 . 1.135(3) ?
N3 C12 . 1.134(3) ?
N4 C11 . 1.145(3) ?
C1 C2 . 1.431(3) ?
C2 C4 . 1.374(3) ?
C2 C3 . 1.437(4) ?
C4 C9 . 1.435(3) ?
C4 C5 . 1.444(3) ?
C5 C6 . 1.337(3) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.444(3) ?
C6 H6 . 0.9300 ?
C7 C10 . 1.375(3) ?
C7 C8 . 1.440(3) ?
C8 C9 . 1.339(3) ?
C8 H8 . 0.9300 ?
C9 H9 . 0.9300 ?
C10 C11 . 1.424(4) ?
C10 C12 . 1.431(3) ?
S4 C67 . 1.697(2) ?
S4 C68 . 1.703(3) ?
S5 C70 . 1.698(3) ?
S5 C69 . 1.702(3) ?
S6 C72 . 1.699(2) ?
S6 C71 . 1.700(3) ?
C61 C72 . 1.368(3) ?
C61 C66 . 1.436(3) ?
C61 C62 . 1.454(3) ?
C62 C67 . 1.372(3) ?
C62 C63 . 1.436(3) ?
C63 C68 . 1.369(3) ?
C63 C64 . 1.466(3) ?
C64 C69 . 1.371(3) ?
C64 C65 . 1.429(3) ?
C65 C70 . 1.370(3) ?
C65 C66 . 1.458(3) ?
C66 C71 . 1.363(3) ?
C67 H67 . 0.9300 ?
C68 H68 . 0.9300 ?
C69 H69 . 0.9300 ?
C70 H70 . 0.9300 ?
C71 H71 . 0.9300 ?
C72 H72 . 0.9300 ?
N5 C13 . 1.148(4) ?
N6 C15 . 1.132(4) ?
N7 C23 . 1.139(3) ?
N8 C24 . 1.138(4) ?
C13 C14 . 1.436(4) ?
C14 C16 . 1.374(3) ?
C14 C15 . 1.422(4) ?
C16 C21 . 1.433(4) ?
C16 C17 . 1.444(3) ?
C17 C18 . 1.338(3) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.440(3) ?
C18 H18 . 0.9300 ?
C19 C22 . 1.369(3) ?
C19 C20 . 1.445(3) ?
C20 C21 . 1.340(3) ?
C20 H20 . 0.9300 ?
C21 H21 . 0.9300 ?
C22 C24 . 1.429(3) ?
C22 C23 . 1.436(3) ?
S7 C80 . 1.699(2) ?
S7 C79 . 1.703(3) ?
S8 C81 . 1.696(2) ?
S8 C82 . 1.700(3) ?
S9 C83 . 1.697(3) ?
S9 C84 . 1.700(3) ?
C73 C79 . 1.365(3) ?
C73 C74 . 1.438(3) ?
C73 C78 . 1.460(3) ?
C74 C80 . 1.372(3) ?
C74 C75 . 1.458(3) ?
C75 C81 . 1.367(3) ?
C75 C76 . 1.436(3) ?
C76 C82 . 1.364(3) ?
C76 C77 . 1.454(3) ?
C77 C83 . 1.365(3) ?
C77 C78 . 1.439(3) ?
C78 C84 . 1.365(3) ?
C79 H79 . 0.9300 ?
C80 H80 . 0.9300 ?
C81 H81 . 0.9300 ?
C82 H82 . 0.9300 ?
C83 H83 . 0.9300 ?
C84 H84 . 0.9300 ?
N9 C25 . 1.138(3) ?
N10 C27 . 1.144(3) ?
N11 C35 . 1.144(3) ?
N12 C36 . 1.138(3) ?
C25 C26 . 1.431(3) ?
C26 C28 . 1.372(3) ?
C26 C27 . 1.436(3) ?
C28 C29 . 1.439(3) ?
C28 C33 . 1.441(3) ?
C29 C30 . 1.346(3) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.441(3) ?
C30 H30 . 0.9300 ?
C31 C34 . 1.373(3) ?
C31 C32 . 1.441(3) ?
C32 C33 . 1.341(3) ?
C32 H32 . 0.9300 ?
C33 H33 . 0.9300 ?
C34 C35 . 1.422(3) ?
C34 C36 . 1.427(3) ?
S10 C91 . 1.693(3) ?
S10 C92 . 1.699(3) ?
S11 C93 . 1.691(3) ?
S11 C94 . 1.696(3) ?
S12 C96 . 1.698(3) ?
S12 C95 . 1.699(2) ?
C85 C96 . 1.370(3) ?
C85 C90 . 1.435(3) ?
C85 C86 . 1.450(3) ?
C86 C91 . 1.369(3) ?
C86 C87 . 1.442(3) ?
C87 C92 . 1.367(4) ?
C87 C88 . 1.457(4) ?
C88 C93 . 1.381(3) ?
C88 C89 . 1.429(3) ?
C89 C94 . 1.369(3) ?
C89 C90 . 1.463(3) ?
C90 C95 . 1.359(3) ?
C91 H91 . 0.9300 ?
C92 H92 . 0.9300 ?
C93 H93 . 0.9300 ?
C94 H94 . 0.9300 ?
C95 H95 . 0.9300 ?
C96 H96 . 0.9300 ?
N13 C37 . 1.141(4) ?
N14 C39 . 1.139(4) ?
N15 C47 . 1.144(3) ?
N16 C48 . 1.140(3) ?
C37 C38 . 1.430(4) ?
C38 C40 . 1.373(3) ?
C38 C39 . 1.430(4) ?
C40 C41 . 1.439(3) ?
C40 C45 . 1.440(3) ?
C41 C42 . 1.342(3) ?
C41 H41 . 0.9300 ?
C42 C43 . 1.437(3) ?
C42 H42 . 0.9300 ?
C43 C46 . 1.370(3) ?
C43 C44 . 1.445(3) ?
C44 C45 . 1.338(3) ?
C44 H44 . 0.9300 ?
C45 H45 . 0.9300 ?
C46 C48 . 1.429(4) ?
C46 C47 . 1.430(3) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C57 H57 S8 3_666 0.93 2.87 3.803(3) 175 yes
C58 H58 N6 3_667 0.93 2.56 3.472(4) 166 yes
C82 H82 N13 3_666 0.93 2.52 3.438(3) 171 yes
C92 H92 N3 4_666 0.93 2.52 3.367(4) 151 yes
C96 H96 N12 3_666 0.93 2.49 3.419(3) 177 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C55 C49 C50 C56 . . . . 0.0(3) ?
C54 C49 C50 C56 . . . . -179.3(2) ?
C55 C49 C50 C51 . . . . -178.1(2) ?
C54 C49 C50 C51 . . . . 2.6(3) ?
C56 C50 C51 C57 . . . . -0.5(4) ?
C49 C50 C51 C57 . . . . 177.2(2) ?
C56 C50 C51 C52 . . . . -179.8(2) ?
C49 C50 C51 C52 . . . . -2.1(3) ?
C57 C51 C52 C58 . . . . -0.5(3) ?
C50 C51 C52 C58 . . . . 178.9(2) ?
C57 C51 C52 C53 . . . . -179.4(2) ?
C50 C51 C52 C53 . . . . 0.1(3) ?
C58 C52 C53 C59 . . . . 1.3(4) ?
C51 C52 C53 C59 . . . . 180.0(2) ?
C58 C52 C53 C54 . . . . -177.1(2) ?
C51 C52 C53 C54 . . . . 1.5(3) ?
C59 C53 C54 C60 . . . . -0.6(3) ?
C52 C53 C54 C60 . . . . 178.1(2) ?
C59 C53 C54 C49 . . . . -179.7(2) ?
C52 C53 C54 C49 . . . . -1.0(3) ?
C55 C49 C54 C60 . . . . 0.8(4) ?
C50 C49 C54 C60 . . . . -180.0(2) ?
C55 C49 C54 C53 . . . . 179.7(2) ?
C50 C49 C54 C53 . . . . -1.1(3) ?
C50 C49 C55 S1 . . . . -0.1(3) ?
C54 C49 C55 S1 . . . . 179.20(18) ?
C56 S1 C55 C49 . . . . 0.1(2) ?
C49 C50 C56 S1 . . . . 0.0(3) ?
C51 C50 C56 S1 . . . . 177.9(2) ?
C55 S1 C56 C50 . . . . -0.1(2) ?
C52 C51 C57 S2 . . . . 0.2(3) ?
C50 C51 C57 S2 . . . . -179.2(2) ?
C58 S2 C57 C51 . . . . 0.2(2) ?
C51 C52 C58 S2 . . . . 0.7(3) ?
C53 C52 C58 S2 . . . . 179.40(19) ?
C57 S2 C58 C52 . . . . -0.5(2) ?
C54 C53 C59 S3 . . . . 0.2(3) ?
C52 C53 C59 S3 . . . . -178.40(19) ?
C60 S3 C59 C53 . . . . 0.2(2) ?
C53 C54 C60 S3 . . . . 0.8(3) ?
C49 C54 C60 S3 . . . . 179.78(18) ?
C59 S3 C60 C54 . . . . -0.6(2) ?
C1 C2 C4 C9 . . . . -176.4(2) ?
C3 C2 C4 C9 . . . . 2.3(4) ?
C1 C2 C4 C5 . . . . 2.8(4) ?
C3 C2 C4 C5 . . . . -178.5(2) ?
C2 C4 C5 C6 . . . . 179.7(2) ?
C9 C4 C5 C6 . . . . -1.1(3) ?
C4 C5 C6 C7 . . . . 1.1(3) ?
C5 C6 C7 C10 . . . . 179.2(2) ?
C5 C6 C7 C8 . . . . -0.6(3) ?
C10 C7 C8 C9 . . . . -179.8(2) ?
C6 C7 C8 C9 . . . . 0.0(3) ?
C7 C8 C9 C4 . . . . 0.0(3) ?
C2 C4 C9 C8 . . . . 179.8(2) ?
C5 C4 C9 C8 . . . . 0.5(3) ?
C8 C7 C10 C11 . . . . 179.9(2) ?
C6 C7 C10 C11 . . . . 0.0(3) ?
C8 C7 C10 C12 . . . . 0.5(3) ?
C6 C7 C10 C12 . . . . -179.3(2) ?
C72 C61 C62 C67 . . . . -0.5(4) ?
C66 C61 C62 C67 . . . . 179.2(2) ?
C72 C61 C62 C63 . . . . 178.5(2) ?
C66 C61 C62 C63 . . . . -1.8(3) ?
C67 C62 C63 C68 . . . . 0.9(3) ?
C61 C62 C63 C68 . . . . -178.3(2) ?
C67 C62 C63 C64 . . . . -177.5(2) ?
C61 C62 C63 C64 . . . . 3.3(3) ?
C68 C63 C64 C69 . . . . -1.2(4) ?
C62 C63 C64 C69 . . . . 176.9(2) ?
C68 C63 C64 C65 . . . . -180.0(2) ?
C62 C63 C64 C65 . . . . -1.9(3) ?
C69 C64 C65 C70 . . . . -0.5(3) ?
C63 C64 C65 C70 . . . . 178.43(19) ?
C69 C64 C65 C66 . . . . -180.0(2) ?
C63 C64 C65 C66 . . . . -1.0(3) ?
C72 C61 C66 C71 . . . . 0.3(3) ?
C62 C61 C66 C71 . . . . -179.4(2) ?
C72 C61 C66 C65 . . . . 178.6(2) ?
C62 C61 C66 C65 . . . . -1.1(3) ?
C70 C65 C66 C71 . . . . 1.1(4) ?
C64 C65 C66 C71 . . . . -179.5(2) ?
C70 C65 C66 C61 . . . . -176.8(2) ?
C64 C65 C66 C61 . . . . 2.6(3) ?
C63 C62 C67 S4 . . . . -0.5(3) ?
C61 C62 C67 S4 . . . . 178.62(18) ?
C68 S4 C67 C62 . . . . 0.0(2) ?
C62 C63 C68 S4 . . . . -0.9(3) ?
C64 C63 C68 S4 . . . . 177.30(18) ?
C67 S4 C68 C63 . . . . 0.5(2) ?
C65 C64 C69 S5 . . . . 0.3(2) ?
C63 C64 C69 S5 . . . . -178.57(18) ?
C70 S5 C69 C64 . . . . 0.00(19) ?
C64 C65 C70 S5 . . . . 0.5(2) ?
C66 C65 C70 S5 . . . . 179.94(18) ?
C69 S5 C70 C65 . . . . -0.31(19) ?
C61 C66 C71 S6 . . . . 0.0(3) ?
C65 C66 C71 S6 . . . . -178.00(18) ?
C72 S6 C71 C66 . . . . -0.3(2) ?
C66 C61 C72 S6 . . . . -0.5(3) ?
C62 C61 C72 S6 . . . . 179.15(18) ?
C71 S6 C72 C61 . . . . 0.5(2) ?
C15 C14 C16 C21 . . . . -177.8(3) ?
C13 C14 C16 C21 . . . . 1.8(4) ?
C15 C14 C16 C17 . . . . 1.5(4) ?
C13 C14 C16 C17 . . . . -178.9(3) ?
C14 C16 C17 C18 . . . . -178.0(2) ?
C21 C16 C17 C18 . . . . 1.3(4) ?
C16 C17 C18 C19 . . . . 1.0(4) ?
C17 C18 C19 C22 . . . . 177.3(2) ?
C17 C18 C19 C20 . . . . -2.5(3) ?
C22 C19 C20 C21 . . . . -178.1(2) ?
C18 C19 C20 C21 . . . . 1.7(3) ?
C19 C20 C21 C16 . . . . 0.6(4) ?
C14 C16 C21 C20 . . . . 177.2(2) ?
C17 C16 C21 C20 . . . . -2.1(4) ?
C18 C19 C22 C24 . . . . -176.8(2) ?
C20 C19 C22 C24 . . . . 3.0(4) ?
C18 C19 C22 C23 . . . . 2.2(3) ?
C20 C19 C22 C23 . . . . -178.0(2) ?
C79 C73 C74 C80 . . . . 1.3(3) ?
C78 C73 C74 C80 . . . . -178.7(2) ?
C79 C73 C74 C75 . . . . -177.1(2) ?
C78 C73 C74 C75 . . . . 2.9(3) ?
C80 C74 C75 C81 . . . . -0.5(4) ?
C73 C74 C75 C81 . . . . 177.6(2) ?
C80 C74 C75 C76 . . . . -177.6(2) ?
C73 C74 C75 C76 . . . . 0.5(3) ?
C81 C75 C76 C82 . . . . -0.3(3) ?
C74 C75 C76 C82 . . . . 177.3(2) ?
C81 C75 C76 C77 . . . . 179.2(2) ?
C74 C75 C76 C77 . . . . -3.2(3) ?
C82 C76 C77 C83 . . . . 2.7(4) ?
C75 C76 C77 C83 . . . . -176.7(2) ?
C82 C76 C77 C78 . . . . -178.0(2) ?
C75 C76 C77 C78 . . . . 2.6(3) ?
C83 C77 C78 C84 . . . . 0.2(3) ?
C76 C77 C78 C84 . . . . -179.1(2) ?
C83 C77 C78 C73 . . . . -179.9(2) ?
C76 C77 C78 C73 . . . . 0.7(3) ?
C79 C73 C78 C84 . . . . -3.7(4) ?
C74 C73 C78 C84 . . . . 176.4(2) ?
C79 C73 C78 C77 . . . . 176.5(2) ?
C74 C73 C78 C77 . . . . -3.5(3) ?
C74 C73 C79 S7 . . . . -1.0(3) ?
C78 C73 C79 S7 . . . . 179.09(18) ?
C80 S7 C79 C73 . . . . 0.31(19) ?
C73 C74 C80 S7 . . . . -1.1(2) ?
C75 C74 C80 S7 . . . . 177.14(18) ?
C79 S7 C80 C74 . . . . 0.47(19) ?
C76 C75 C81 S8 . . . . 0.4(3) ?
C74 C75 C81 S8 . . . . -176.93(19) ?
C82 S8 C81 C75 . . . . -0.4(2) ?
C75 C76 C82 S8 . . . . 0.0(3) ?
C77 C76 C82 S8 . . . . -179.44(19) ?
C81 S8 C82 C76 . . . . 0.2(2) ?
C78 C77 C83 S9 . . . . -0.3(3) ?
C76 C77 C83 S9 . . . . 178.99(19) ?
C84 S9 C83 C77 . . . . 0.2(2) ?
C77 C78 C84 S9 . . . . 0.0(3) ?
C73 C78 C84 S9 . . . . -179.92(19) ?
C83 S9 C84 C78 . . . . -0.1(2) ?
C25 C26 C28 C29 . . . . -179.1(2) ?
C27 C26 C28 C29 . . . . 0.2(3) ?
C25 C26 C28 C33 . . . . 0.6(3) ?
C27 C26 C28 C33 . . . . 179.8(2) ?
C26 C28 C29 C30 . . . . -179.9(2) ?
C33 C28 C29 C30 . . . . 0.5(3) ?
C28 C29 C30 C31 . . . . 0.2(3) ?
C29 C30 C31 C34 . . . . 179.1(2) ?
C29 C30 C31 C32 . . . . -1.0(3) ?
C34 C31 C32 C33 . . . . -179.0(2) ?
C30 C31 C32 C33 . . . . 1.1(3) ?
C31 C32 C33 C28 . . . . -0.3(4) ?
C26 C28 C33 C32 . . . . 179.9(2) ?
C29 C28 C33 C32 . . . . -0.5(3) ?
C30 C31 C34 C35 . . . . 0.7(4) ?
C32 C31 C34 C35 . . . . -179.2(2) ?
C30 C31 C34 C36 . . . . 179.9(2) ?
C32 C31 C34 C36 . . . . 0.0(4) ?
C96 C85 C86 C91 . . . . 0.3(4) ?
C90 C85 C86 C91 . . . . -177.3(2) ?
C96 C85 C86 C87 . . . . 179.2(2) ?
C90 C85 C86 C87 . . . . 1.6(3) ?
C91 C86 C87 C92 . . . . -0.7(3) ?
C85 C86 C87 C92 . . . . -179.8(2) ?
C91 C86 C87 C88 . . . . 177.7(2) ?
C85 C86 C87 C88 . . . . -1.4(3) ?
C92 C87 C88 C93 . . . . -0.3(4) ?
C86 C87 C88 C93 . . . . -178.4(2) ?
C92 C87 C88 C89 . . . . 178.0(2) ?
C86 C87 C88 C89 . . . . 0.0(3) ?
C93 C88 C89 C94 . . . . 0.4(3) ?
C87 C88 C89 C94 . . . . -178.2(2) ?
C93 C88 C89 C90 . . . . 179.8(2) ?
C87 C88 C89 C90 . . . . 1.2(3) ?
C96 C85 C90 C95 . . . . -0.1(3) ?
C86 C85 C90 C95 . . . . 177.8(2) ?
C96 C85 C90 C89 . . . . -178.4(2) ?
C86 C85 C90 C89 . . . . -0.4(3) ?
C94 C89 C90 C95 . . . . 0.4(4) ?
C88 C89 C90 C95 . . . . -178.9(2) ?
C94 C89 C90 C85 . . . . 178.4(2) ?
C88 C89 C90 C85 . . . . -0.9(3) ?
C87 C86 C91 S10 . . . . 0.5(3) ?
C85 C86 C91 S10 . . . . 179.49(19) ?
C92 S10 C91 C86 . . . . -0.2(2) ?
C86 C87 C92 S10 . . . . 0.6(3) ?
C88 C87 C92 S10 . . . . -177.6(2) ?
C91 S10 C92 C87 . . . . -0.2(2) ?
C89 C88 C93 S11 . . . . -0.5(3) ?
C87 C88 C93 S11 . . . . 178.00(19) ?
C94 S11 C93 C88 . . . . 0.4(2) ?
C88 C89 C94 S11 . . . . -0.1(3) ?
C90 C89 C94 S11 . . . . -179.47(18) ?
C93 S11 C94 C89 . . . . -0.14(19) ?
C85 C90 C95 S12 . . . . -0.1(3) ?
C89 C90 C95 S12 . . . . 177.99(18) ?
C96 S12 C95 C90 . . . . 0.3(2) ?
C90 C85 C96 S12 . . . . 0.3(3) ?
C86 C85 C96 S12 . . . . -177.48(18) ?
C95 S12 C96 C85 . . . . -0.3(2) ?
C39 C38 C40 C41 . . . . 178.7(2) ?
C37 C38 C40 C41 . . . . -0.3(4) ?
C39 C38 C40 C45 . . . . -1.3(4) ?
C37 C38 C40 C45 . . . . 179.7(2) ?
C38 C40 C41 C42 . . . . 178.2(2) ?
C45 C40 C41 C42 . . . . -1.8(3) ?
C40 C41 C42 C43 . . . . 0.0(3) ?
C41 C42 C43 C46 . . . . -178.1(2) ?
C41 C42 C43 C44 . . . . 1.8(3) ?
C46 C43 C44 C45 . . . . 178.0(2) ?
C42 C43 C44 C45 . . . . -1.8(3) ?
C43 C44 C45 C40 . . . . 0.0(3) ?
C38 C40 C45 C44 . . . . -178.2(2) ?
C41 C40 C45 C44 . . . . 1.8(3) ?
C42 C43 C46 C48 . . . . -177.8(2) ?
C44 C43 C46 C48 . . . . 2.3(3) ?
C42 C43 C46 C47 . . . . 2.5(3) ?
C44 C43 C46 C47 . . . . -177.3(2) ?

_cod_database_fobs_code 2243607
