#------------------------------------------------------------------------------
#$Date: 2017-04-26 03:28:08 +0300 (Wed, 26 Apr 2017) $
#$Revision: 195762 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/72/4087267.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_4087267
loop_
_publ_author_name
'Crossley, Daniel L.'
'Goh, Rosanne'
'Cid, Jessica'
'Vitorica-Yrezabal, Inigo'
'Turner, Michael L.'
'Ingleson, Michael J.'
_publ_section_title
;
 Borylated Arylamine--Benzothiadiazole Donor--Acceptor Materials as
 Low-LUMO, Low-Band-Gap Chromophores
;
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/acs.organomet.7b00188
_journal_year                    2017
_chemical_formula_moiety         'C54 H39 B N4 S, 0.25(C6 H14)'
_chemical_formula_sum            'C55.88 H43.38 B N4 S'
_chemical_formula_weight         813.69
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-01-18
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_cell_angle_alpha                107.025(4)
_cell_angle_beta                 97.494(4)
_cell_angle_gamma                93.238(4)
_cell_formula_units_Z            4
_cell_length_a                   10.9377(5)
_cell_length_b                   19.7172(8)
_cell_length_c                   20.4051(11)
_cell_measurement_reflns_used    12637
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.8930
_cell_measurement_theta_min      1.8210
_cell_volume                     4150.9(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -60.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000    0.0000    0.0000 175

#__ type_ start__ end____ width___ exp.time_
  2 omega  -60.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -50.0000    0.0000 120

#__ type_ start__ end____ width___ exp.time_
  3 omega  -60.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -50.0000  120.0000 120

#__ type_ start__ end____ width___ exp.time_
  4 omega  -60.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -50.0000  240.0000 120
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0128381000
_diffrn_orient_matrix_UB_12      -0.0347908000
_diffrn_orient_matrix_UB_13      -0.0129690000
_diffrn_orient_matrix_UB_21      -0.0577302000
_diffrn_orient_matrix_UB_22      -0.0117575000
_diffrn_orient_matrix_UB_23      0.0047648000
_diffrn_orient_matrix_UB_31      -0.0240562000
_diffrn_orient_matrix_UB_32      -0.0000832000
_diffrn_orient_matrix_UB_33      -0.0329553000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34898
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         24.519
_diffrn_reflns_theta_min         1.829
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear bluish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       needle
_exptl_crystal_F_000             1710
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1118
_refine_ls_number_reflns         14866
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      6.634
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0578
_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)+(0.0656P)²+1.0204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1512
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9707
_reflns_number_total             14866
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om7b00188_si_002.cif
_cod_data_source_block           dlc302
_cod_database_code               4087267
_shelxl_version_number           2014/6
_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.
;
_reflns_odcompleteness_completeness 83.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.80
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C0AA-C2AA
 2.4 with sigma of 0.02
 C4AA-C1AA
 2.4 with sigma of 0.02
 C2AA-C3AA
 2.4 with sigma of 0.02
 C9AA-C7AA = C8AA-C7AA = C8AA-C8AA
 1.54 with sigma of 0.002
 C8AA-C9AA
 2.4 with sigma of 0.02
 C7AA-C8AA
 2.4 with sigma of 0.02
 C8AA-C7AA
 2.4 with sigma of 0.02
 C9AA-C8AA
 2.4 with sigma of 0.02
 C8AA_$1-C8AA
 1.54 with sigma of 0.002
 C6AA-C0AA = C4AA-C0AA = C4AA-C2AA = C2AA-C1AA = C3AA-C1AA
 1.54 with sigma of 0.002
 C4AA-C6AA
 2.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C8AA \\sim C9AA \\sim C7AA: within 2A with sigma of 0.002 and sigma for
terminal atoms of 0.004
C2AA \\sim C1AA \\sim C3AA \\sim C4AA \\sim C0AA \\sim C6AA: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004
4. Others
 Sof(C9AA)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C7AA)=Sof(H7AA)=Sof(H7AB)=
 Sof(C8AA)=Sof(H8AA)=Sof(H8AB)=1-FVAR(1)
 Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=Sof(C3AA)=
 Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C4AA)=Sof(H4AA)=Sof(H4AB)=Sof(C0AA)=
 Sof(H0AA)=Sof(H0AB)=Sof(C6AA)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=0.5*FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C2AA(H2AA,H2AB), C1AA(H1AA,H1AB), C4AA(H4AA,H4AB), C0AA(H0AA,H0AB), C7AA(H7AA,
 H7AB), C8AA(H8AA,H8AB)
5.b Me refined with riding coordinates:
 C3AA(H3AA,H3AB,H3AC), C9AA(H9AA,H9AB,H9AC), C6AA(H6AA,H6AB,H6AC)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9), C39(H39), C48(H48), C24(H24), C38(H38), C29(H29), C5(H5),
 C42(H42), C52(H52), C26(H26), C54(H54), C30(H30), C28(H28), C53(H53), C32(H32),
  C49(H49), C51(H51), C36(H36), C23(H23), C43(H43), C27(H27), C35(H35),
 C12(H12), C46(H46), C18(H18), C50(H50), C20(H20), C13(H13), C33(H33), C19(H19),
  C16(H16), C44(H44), C34(H34), C21(H21), C22(H22), C15(H15), C14(H14),
 C45(H45), C63(H63), C92(H92), C86(H86), C93(H93), C59(H59), C58(H58), C78(H78),
  C77(H77), C90(H90), C87(H87), C107(H107), C88(H88), C108(H108), C104(H104),
 C102(H102), C72(H72), C80(H80), C96(H96), C89(H89), C106(H106), C105(H105),
 C66(H66), C84(H84), C70(H70), C103(H103), C100(H100), C99(H99), C67(H67),
 C83(H83), C69(H69), C82(H82), C68(H68), C73(H73), C97(H97), C81(H81), C98(H98),
  C76(H76), C74(H74), C75(H75)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.46497(7) 0.47639(4) 0.19576(4) 0.02634(18) Uani 1 1 d . . . . .
N1 N 0.5566(2) 0.55080(12) 0.21504(12) 0.0215(5) Uani 1 1 d . . . . .
N4 N -0.0251(2) 0.42884(13) -0.14930(12) 0.0252(6) Uani 1 1 d . . . . .
N3 N 0.9838(2) 0.79309(13) 0.37986(12) 0.0258(6) Uani 1 1 d . . . . .
N2 N 0.3994(2) 0.47698(13) 0.12165(12) 0.0261(6) Uani 1 1 d . . . . .
C7 C 0.7023(2) 0.67786(14) 0.21635(14) 0.0216(6) Uani 1 1 d . . . . .
C6 C 0.6051(2) 0.64036(15) 0.15864(14) 0.0212(6) Uani 1 1 d . . . . .
C8 C 0.7241(2) 0.65548(15) 0.27583(14) 0.0217(6) Uani 1 1 d . . . . .
C37 C 0.2990(2) 0.51982(15) -0.00486(15) 0.0228(6) Uani 1 1 d . . . . .
C4 C 0.4721(3) 0.61806(16) 0.04624(15) 0.0259(7) Uani 1 1 d . . . . .
H4 H 0.4508 0.6348 0.0075 0.031 Uiso 1 1 calc R . . . .
C1 C 0.5379(2) 0.57762(15) 0.16168(14) 0.0211(6) Uani 1 1 d . . . . .
C9 C 0.8156(2) 0.69453(15) 0.32938(15) 0.0226(6) Uani 1 1 d . . . . .
H9 H 0.8284 0.6808 0.3705 0.027 Uiso 1 1 calc R . . . .
C41 C -0.0902(3) 0.36418(15) -0.14976(14) 0.0232(6) Uani 1 1 d . . . . .
C47 C -0.0814(2) 0.47191(16) -0.18726(15) 0.0233(6) Uani 1 1 d . . . . .
C25 C 0.5457(2) 0.62584(15) 0.34196(14) 0.0219(6) Uani 1 1 d . . . . .
C39 C 0.1805(3) 0.49475(16) -0.11940(16) 0.0267(7) Uani 1 1 d . . . . .
H39 H 0.1740 0.4990 -0.1649 0.032 Uiso 1 1 calc R . . . .
C48 C -0.1439(3) 0.44029(16) -0.25471(15) 0.0283(7) Uani 1 1 d . . . . .
H48 H -0.1443 0.3905 -0.2759 0.034 Uiso 1 1 calc R . . . .
C3 C 0.4061(2) 0.55684(15) 0.04793(15) 0.0238(6) Uani 1 1 d . . . . .
C24 C 0.7744(3) 0.73797(15) 0.21336(15) 0.0250(7) Uani 1 1 d . . . . .
H24 H 0.7585 0.7540 0.1738 0.030 Uiso 1 1 calc R . . . .
C38 C 0.2839(2) 0.52577(15) -0.07176(14) 0.0232(6) Uani 1 1 d . . . . .
H38 H 0.3469 0.5521 -0.0848 0.028 Uiso 1 1 calc R . . . .
C29 C 0.4783(3) 0.65847(15) 0.45517(15) 0.0274(7) Uani 1 1 d . . . . .
H29 H 0.4889 0.6568 0.5016 0.033 Uiso 1 1 calc R . . . .
C5 C 0.5694(3) 0.65735(15) 0.09864(15) 0.0248(7) Uani 1 1 d . . . . .
H5 H 0.6123 0.6975 0.0921 0.030 Uiso 1 1 calc R . . . .
C2 C 0.4444(2) 0.53561(14) 0.10780(14) 0.0216(6) Uani 1 1 d . . . . .
C42 C -0.2191(3) 0.35405(16) -0.16206(15) 0.0279(7) Uani 1 1 d . . . . .
H42 H -0.2650 0.3913 -0.1695 0.033 Uiso 1 1 calc R . . . .
C31 C 0.7157(3) 0.53042(15) 0.31161(14) 0.0236(6) Uani 1 1 d . . . . .
C52 C -0.0780(3) 0.54499(16) -0.15858(16) 0.0266(7) Uani 1 1 d . . . . .
H52 H -0.0349 0.5673 -0.1130 0.032 Uiso 1 1 calc R . . . .
C26 C 0.4488(3) 0.66151(15) 0.32045(16) 0.0261(7) Uani 1 1 d . . . . .
H26 H 0.4373 0.6631 0.2740 0.031 Uiso 1 1 calc R . . . .
C54 C 0.2030(3) 0.48077(15) 0.01164(15) 0.0254(7) Uani 1 1 d . . . . .
H54 H 0.2102 0.4752 0.0566 0.030 Uiso 1 1 calc R . . . .
C30 C 0.5586(3) 0.62632(15) 0.41098(15) 0.0249(7) Uani 1 1 d . . . . .
H30 H 0.6246 0.6039 0.4283 0.030 Uiso 1 1 calc R . . . .
C28 C 0.3835(3) 0.69274(16) 0.43207(16) 0.0281(7) Uani 1 1 d . . . . .
H28 H 0.3286 0.7149 0.4624 0.034 Uiso 1 1 calc R . . . .
C53 C 0.0991(2) 0.45046(15) -0.03540(15) 0.0247(7) Uani 1 1 d . . . . .
H53 H 0.0356 0.4246 -0.0223 0.030 Uiso 1 1 calc R . . . .
C40 C 0.0846(2) 0.45682(15) -0.10159(15) 0.0241(6) Uani 1 1 d . . . . .
C32 C 0.8421(3) 0.52519(16) 0.30952(15) 0.0262(7) Uani 1 1 d . . . . .
H32 H 0.8885 0.5597 0.2961 0.031 Uiso 1 1 calc R . . . .
C10 C 0.8896(3) 0.75275(15) 0.32597(15) 0.0242(7) Uani 1 1 d . . . . .
C5AA C 1.0345(2) 0.76973(16) 0.43560(15) 0.0263(7) Uani 1 1 d . . . . .
C49 C -0.2046(3) 0.48044(17) -0.29060(17) 0.0307(7) Uani 1 1 d . . . . .
H49 H -0.2496 0.4580 -0.3357 0.037 Uiso 1 1 calc R . . . .
C51 C -0.1363(3) 0.58614(17) -0.19528(16) 0.0291(7) Uani 1 1 d . . . . .
H51 H -0.1322 0.6363 -0.1752 0.035 Uiso 1 1 calc R . . . .
C36 C 0.6525(3) 0.47720(15) 0.33133(14) 0.0247(7) Uani 1 1 d . . . . .
H36 H 0.5664 0.4789 0.3336 0.030 Uiso 1 1 calc R . . . .
C23 C 0.8667(3) 0.77371(15) 0.26605(15) 0.0261(7) Uani 1 1 d . . . . .
H23 H 0.9158 0.8132 0.2620 0.031 Uiso 1 1 calc R . . . .
C43 C -0.2807(3) 0.29090(16) -0.16357(15) 0.0305(7) Uani 1 1 d . . . . .
H43 H -0.3687 0.2849 -0.1724 0.037 Uiso 1 1 calc R . . . .
C27 C 0.3688(3) 0.69461(16) 0.36454(16) 0.0280(7) Uani 1 1 d . . . . .
H27 H 0.3041 0.7185 0.3482 0.034 Uiso 1 1 calc R . . . .
C35 C 0.7106(3) 0.42268(16) 0.34748(15) 0.0295(7) Uani 1 1 d . . . . .
H35 H 0.6647 0.3874 0.3601 0.035 Uiso 1 1 calc R . . . .
C12 C 1.0505(3) 0.69795(17) 0.42744(17) 0.0298(7) Uani 1 1 d . . . . .
H12 H 1.0315 0.6640 0.3827 0.036 Uiso 1 1 calc R . . . .
C17 C 1.0052(3) 0.86757(16) 0.38668(15) 0.0275(7) Uani 1 1 d . . . . .
C46 C -0.0262(3) 0.30890(16) -0.13858(16) 0.0307(7) Uani 1 1 d . . . . .
H46 H 0.0619 0.3145 -0.1301 0.037 Uiso 1 1 calc R . . . .
C18 C 0.9097(3) 0.91091(16) 0.39939(15) 0.0298(7) Uani 1 1 d . . . . .
H18 H 0.8312 0.8915 0.4043 0.036 Uiso 1 1 calc R . . . .
C50 C -0.2007(3) 0.55390(17) -0.26133(17) 0.0317(7) Uani 1 1 d . . . . .
H50 H -0.2420 0.5818 -0.2865 0.038 Uiso 1 1 calc R . . . .
C20 C 1.0441(3) 1.01049(17) 0.39747(17) 0.0365(8) Uani 1 1 d . . . . .
H20 H 1.0574 1.0595 0.4010 0.044 Uiso 1 1 calc R . . . .
C13 C 1.0933(3) 0.6761(2) 0.48327(19) 0.0390(8) Uani 1 1 d . . . . .
H13 H 1.1014 0.6269 0.4771 0.047 Uiso 1 1 calc R . . . .
C33 C 0.9018(3) 0.47103(17) 0.32645(16) 0.0328(8) Uani 1 1 d . . . . .
H33 H 0.9881 0.4694 0.3251 0.039 Uiso 1 1 calc R . . . .
C19 C 0.9291(3) 0.98227(16) 0.40481(16) 0.0320(7) Uani 1 1 d . . . . .
H19 H 0.8640 1.0120 0.4135 0.038 Uiso 1 1 calc R . . . .
C16 C 1.0698(3) 0.81846(18) 0.50156(16) 0.0314(7) Uani 1 1 d . . . . .
H16 H 1.0632 0.8678 0.5081 0.038 Uiso 1 1 calc R . . . .
C44 C -0.2169(3) 0.23608(17) -0.15248(16) 0.0344(8) Uani 1 1 d . . . . .
H44 H -0.2599 0.1924 -0.1536 0.041 Uiso 1 1 calc R . . . .
C34 C 0.8367(3) 0.41952(17) 0.34520(17) 0.0341(8) Uani 1 1 d . . . . .
H34 H 0.8776 0.3822 0.3564 0.041 Uiso 1 1 calc R . . . .
C21 C 1.1381(3) 0.96783(17) 0.38518(18) 0.0398(8) Uani 1 1 d . . . . .
H21 H 1.2165 0.9875 0.3804 0.048 Uiso 1 1 calc R . . . .
C22 C 1.1200(3) 0.89603(17) 0.37956(17) 0.0338(8) Uani 1 1 d . . . . .
H22 H 1.1855 0.8666 0.3709 0.041 Uiso 1 1 calc R . . . .
C15 C 1.1139(3) 0.7961(2) 0.55719(17) 0.0386(9) Uani 1 1 d . . . . .
H15 H 1.1371 0.8300 0.6017 0.046 Uiso 1 1 calc R . . . .
C14 C 1.1249(3) 0.7250(2) 0.54893(19) 0.0418(9) Uani 1 1 d . . . . .
H14 H 1.1537 0.7096 0.5876 0.050 Uiso 1 1 calc R . . . .
C45 C -0.0891(3) 0.24590(17) -0.13964(17) 0.0381(8) Uani 1 1 d . . . . .
H45 H -0.0438 0.2087 -0.1314 0.046 Uiso 1 1 calc R . . . .
B1 B 0.6415(3) 0.59113(18) 0.28974(17) 0.0233(7) Uani 1 1 d . . . . .
S2 S 0.79828(7) 0.76422(4) 0.51894(4) 0.02776(19) Uani 1 1 d . . . . .
N5 N 0.7083(2) 0.76894(12) 0.57809(12) 0.0228(5) Uani 1 1 d . . . . .
N6 N 0.7200(2) 0.80675(13) 0.47546(12) 0.0260(6) Uani 1 1 d . . . . .
N7 N 0.5410(2) 0.73843(14) 0.85212(13) 0.0308(6) Uani 1 1 d . . . . .
N8 N 0.5129(2) 0.93195(14) 0.22757(13) 0.0337(6) Uani 1 1 d . . . . .
C60 C 0.5157(3) 0.81929(15) 0.60604(15) 0.0248(7) Uani 1 1 d . . . . .
C63 C 0.6197(3) 0.73774(16) 0.74488(15) 0.0269(7) Uani 1 1 d . . . . .
H63 H 0.6840 0.7108 0.7563 0.032 Uiso 1 1 calc R . . . .
C62 C 0.6184(3) 0.75778(15) 0.68525(15) 0.0257(7) Uani 1 1 d . . . . .
C56 C 0.6175(3) 0.82526(15) 0.50408(15) 0.0234(6) Uani 1 1 d . . . . .
C61 C 0.5208(2) 0.79553(15) 0.66764(15) 0.0237(6) Uani 1 1 d . . . . .
C55 C 0.6121(2) 0.80430(14) 0.56465(15) 0.0222(6) Uani 1 1 d . . . . .
C57 C 0.5216(3) 0.86200(15) 0.47941(15) 0.0236(6) Uani 1 1 d . . . . .
C91 C 0.5204(3) 0.88030(16) 0.41477(15) 0.0265(7) Uani 1 1 d . . . . .
C79 C 0.8646(3) 0.77358(15) 0.68656(15) 0.0247(7) Uani 1 1 d . . . . .
C92 C 0.5660(3) 0.83620(16) 0.35756(15) 0.0270(7) Uani 1 1 d . . . . .
H92 H 0.6014 0.7943 0.3612 0.032 Uiso 1 1 calc R . . . .
C65 C 0.6570(3) 0.73936(16) 0.89223(15) 0.0280(7) Uani 1 1 d . . . . .
C86 C 0.6272(3) 0.60222(16) 0.60048(15) 0.0273(7) Uani 1 1 d . . . . .
H86 H 0.5584 0.6196 0.6219 0.033 Uiso 1 1 calc R . . . .
C93 C 0.5600(3) 0.85262(16) 0.29656(16) 0.0289(7) Uani 1 1 d . . . . .
H93 H 0.5885 0.8210 0.2580 0.035 Uiso 1 1 calc R . . . .
C59 C 0.4279(3) 0.85700(15) 0.58139(15) 0.0274(7) Uani 1 1 d . . . . .
H59 H 0.3620 0.8706 0.6070 0.033 Uiso 1 1 calc R . . . .
C94 C 0.5129(3) 0.91493(16) 0.29019(15) 0.0280(7) Uani 1 1 d . . . . .
C85 C 0.7289(3) 0.65040(16) 0.60509(15) 0.0252(7) Uani 1 1 d . . . . .
C58 C 0.4302(3) 0.87634(16) 0.52063(15) 0.0274(7) Uani 1 1 d . . . . .
H58 H 0.3642 0.9010 0.5070 0.033 Uiso 1 1 calc R . . . .
C95 C 0.4181(3) 0.96885(16) 0.20360(16) 0.0293(7) Uani 1 1 d . . . . .
C78 C 0.4276(3) 0.80975(16) 0.71015(16) 0.0287(7) Uani 1 1 d . . . . .
H78 H 0.3593 0.8332 0.6971 0.034 Uiso 1 1 calc R . . . .
C77 C 0.4329(3) 0.79081(16) 0.76948(16) 0.0304(7) Uani 1 1 d . . . . .
H77 H 0.3696 0.8019 0.7976 0.037 Uiso 1 1 calc R . . . .
C90 C 0.8269(3) 0.62145(16) 0.57195(16) 0.0293(7) Uani 1 1 d . . . . .
H90 H 0.8986 0.6521 0.5742 0.035 Uiso 1 1 calc R . . . .
C87 C 0.6229(3) 0.52982(16) 0.56569(15) 0.0288(7) Uani 1 1 d . . . . .
H87 H 0.5528 0.4985 0.5646 0.035 Uiso 1 1 calc R . . . .
C64 C 0.5313(3) 0.75518(17) 0.78899(15) 0.0284(7) Uani 1 1 d . . . . .
C107 C 0.4689(3) 0.95960(16) 0.34702(15) 0.0296(7) Uani 1 1 d . . . . .
H107 H 0.4369 1.0025 0.3438 0.036 Uiso 1 1 calc R . . . .
C88 C 0.7202(3) 0.50359(17) 0.53290(16) 0.0324(7) Uani 1 1 d . . . . .
H88 H 0.7171 0.4543 0.5083 0.039 Uiso 1 1 calc R . . . .
C101 C 0.6175(3) 0.91708(16) 0.19228(16) 0.0301(7) Uani 1 1 d . . . . .
C108 C 0.4715(3) 0.94211(16) 0.40730(16) 0.0288(7) Uani 1 1 d . . . . .
H108 H 0.4393 0.9727 0.4450 0.035 Uiso 1 1 calc R . . . .
C104 C 0.8212(3) 0.88611(18) 0.12464(18) 0.0397(8) Uani 1 1 d . . . . .
H104 H 0.8910 0.8759 0.1015 0.048 Uiso 1 1 calc R . . . .
C71 C 0.4304(3) 0.72631(17) 0.87869(16) 0.0315(7) Uani 1 1 d . . . . .
C102 C 0.6004(3) 0.88207(17) 0.12146(16) 0.0347(8) Uani 1 1 d . . . . .
H102 H 0.5192 0.8683 0.0961 0.042 Uiso 1 1 calc R . . . .
C72 C 0.3349(3) 0.67703(17) 0.83759(17) 0.0337(8) Uani 1 1 d . . . . .
H72 H 0.3438 0.6505 0.7917 0.040 Uiso 1 1 calc R . . . .
C80 C 0.9471(3) 0.73806(18) 0.71920(17) 0.0347(8) Uani 1 1 d . . . . .
H80 H 0.9259 0.6892 0.7142 0.042 Uiso 1 1 calc R . . . .
C96 C 0.2968(3) 0.95708(17) 0.21445(16) 0.0319(7) Uani 1 1 d . . . . .
H96 H 0.2767 0.9234 0.2374 0.038 Uiso 1 1 calc R . . . .
C89 C 0.8228(3) 0.54978(17) 0.53609(17) 0.0346(8) Uani 1 1 d . . . . .
H89 H 0.8904 0.5321 0.5136 0.042 Uiso 1 1 calc R . . . .
C106 C 0.7361(3) 0.93597(17) 0.22888(17) 0.0344(8) Uani 1 1 d . . . . .
H106 H 0.7481 0.9600 0.2773 0.041 Uiso 1 1 calc R . . . .
C105 C 0.8372(3) 0.91991(17) 0.19515(18) 0.0369(8) Uani 1 1 d . . . . .
H105 H 0.9185 0.9322 0.2207 0.044 Uiso 1 1 calc R . . . .
C66 C 0.7613(3) 0.78259(16) 0.89062(16) 0.0298(7) Uani 1 1 d . . . . .
H66 H 0.7554 0.8132 0.8622 0.036 Uiso 1 1 calc R . . . .
C84 C 0.8999(3) 0.84539(16) 0.69744(16) 0.0313(7) Uani 1 1 d . . . . .
H84 H 0.8451 0.8723 0.6776 0.038 Uiso 1 1 calc R . . . .
C70 C 0.6689(3) 0.69645(16) 0.93543(16) 0.0323(7) Uani 1 1 d . . . . .
H70 H 0.5991 0.6665 0.9371 0.039 Uiso 1 1 calc R . . . .
C103 C 0.7030(3) 0.86737(19) 0.08804(18) 0.0419(9) Uani 1 1 d . . . . .
H103 H 0.6916 0.8442 0.0395 0.050 Uiso 1 1 calc R . . . .
C100 C 0.4454(3) 1.01782(17) 0.16922(17) 0.0371(8) Uani 1 1 d . . . . .
H100 H 0.5278 1.0265 0.1615 0.045 Uiso 1 1 calc R . . . .
C99 C 0.3527(3) 1.05373(19) 0.1464(2) 0.0454(9) Uani 1 1 d . . . . .
H99 H 0.3717 1.0866 0.1223 0.055 Uiso 1 1 calc R . . . .
C67 C 0.8724(3) 0.78119(19) 0.92988(17) 0.0394(8) Uani 1 1 d . . . . .
H67 H 0.9434 0.8098 0.9273 0.047 Uiso 1 1 calc R . . . .
C83 C 1.0125(3) 0.87927(18) 0.73623(18) 0.0389(8) Uani 1 1 d . . . . .
H83 H 1.0343 0.9281 0.7414 0.047 Uiso 1 1 calc R . . . .
C69 C 0.7798(3) 0.69657(19) 0.97567(17) 0.0416(9) Uani 1 1 d . . . . .
H69 H 0.7855 0.6673 1.0054 0.050 Uiso 1 1 calc R . . . .
C82 C 1.0920(3) 0.84242(19) 0.76696(18) 0.0405(8) Uani 1 1 d . . . . .
H82 H 1.1689 0.8654 0.7937 0.049 Uiso 1 1 calc R . . . .
C68 C 0.8824(3) 0.7386(2) 0.97336(18) 0.0446(9) Uani 1 1 d . . . . .
H68 H 0.9592 0.7386 1.0011 0.054 Uiso 1 1 calc R . . . .
C73 C 0.2270(3) 0.6663(2) 0.8629(2) 0.0460(9) Uani 1 1 d . . . . .
H73 H 0.1615 0.6330 0.8340 0.055 Uiso 1 1 calc R . . . .
C97 C 0.2061(3) 0.99404(18) 0.19207(18) 0.0398(8) Uani 1 1 d . . . . .
H97 H 0.1237 0.9860 0.2002 0.048 Uiso 1 1 calc R . . . .
C81 C 1.0590(3) 0.77115(19) 0.75859(18) 0.0429(9) Uani 1 1 d . . . . .
H81 H 1.1131 0.7450 0.7799 0.051 Uiso 1 1 calc R . . . .
C98 C 0.2331(3) 1.04277(19) 0.1579(2) 0.0457(9) Uani 1 1 d . . . . .
H98 H 0.1700 1.0683 0.1426 0.055 Uiso 1 1 calc R . . . .
C76 C 0.4150(3) 0.7647(2) 0.94524(18) 0.0491(10) Uani 1 1 d . . . . .
H76 H 0.4785 0.7996 0.9738 0.059 Uiso 1 1 calc R . . . .
C74 C 0.2134(3) 0.7031(2) 0.9293(2) 0.0558(11) Uani 1 1 d . . . . .
H74 H 0.1396 0.6947 0.9468 0.067 Uiso 1 1 calc R . . . .
C75 C 0.3065(4) 0.7518(3) 0.9700(2) 0.0622(12) Uani 1 1 d . . . . .
H75 H 0.2971 0.7774 1.0161 0.075 Uiso 1 1 calc R . . . .
B2 B 0.7316(3) 0.73544(18) 0.64143(18) 0.0257(8) Uani 1 1 d . . . . .
C2AA C 0.8519(7) 0.0662(4) 0.0269(5) 0.0470(16) Uiso 0.411(2) 1 d D U P A -1
H2AA H 0.8968 0.1102 0.0606 0.056 Uiso 0.411(2) 1 calc R . P A -1
H2AB H 0.8263 0.0746 -0.0182 0.056 Uiso 0.411(2) 1 calc R . P A -1
C1AA C 0.7430(6) 0.0373(4) 0.0543(4) 0.0365(16) Uiso 0.411(2) 1 d D U P A -1
H1AA H 0.7301 -0.0149 0.0318 0.044 Uiso 0.411(2) 1 calc R . P A -1
H1AB H 0.7688 0.0450 0.1045 0.044 Uiso 0.411(2) 1 calc R . P A -1
C3AA C 0.6172(6) 0.0664(5) 0.0456(5) 0.046(2) Uiso 0.411(2) 1 d D U P A -1
H3AA H 0.5578 0.0426 0.0658 0.069 Uiso 0.411(2) 1 calc R . P A -1
H3AB H 0.6261 0.1178 0.0694 0.069 Uiso 0.411(2) 1 calc R . P A -1
H3AC H 0.5872 0.0576 -0.0038 0.069 Uiso 0.411(2) 1 calc R . P A -1
C4AA C 0.9265(7) 0.0016(4) 0.0199(5) 0.0456(16) Uiso 0.411(2) 1 d D U P A -1
H4AA H 0.8762 -0.0426 -0.0099 0.055 Uiso 0.411(2) 1 calc R . P A -1
H4AB H 0.9546 -0.0042 0.0659 0.055 Uiso 0.411(2) 1 calc R . P A -1
C0AA C 1.0376(7) 0.0185(4) -0.0137(5) 0.0485(17) Uiso 0.411(2) 1 d D U P A -1
H0AA H 1.0061 0.0342 -0.0541 0.058 Uiso 0.411(2) 1 calc R . P A -1
H0AB H 1.0911 0.0592 0.0202 0.058 Uiso 0.411(2) 1 calc R . P A -1
C6AA C 1.1178(6) -0.0427(3) -0.0380(4) 0.0196(15) Uiso 0.411(2) 1 d D U P A -1
H6AA H 1.1856 -0.0264 -0.0585 0.029 Uiso 0.411(2) 1 calc R . P A -1
H6AB H 1.1521 -0.0578 0.0016 0.029 Uiso 0.411(2) 1 calc R . P A -1
H6AC H 1.0669 -0.0829 -0.0728 0.029 Uiso 0.411(2) 1 calc R . P A -1
C9AA C 0.7681(13) 0.0873(10) 0.0292(10) 0.050(5) Uiso 0.178(5) 1 d D U P A 2
H9AA H 0.8485 0.0961 0.0593 0.074 Uiso 0.178(5) 1 calc R . P A 2
H9AB H 0.7781 0.0611 -0.0183 0.074 Uiso 0.178(5) 1 calc R . P A 2
H9AC H 0.7360 0.1328 0.0300 0.074 Uiso 0.178(5) 1 calc R . P A 2
C7AA C 0.6767(14) 0.0430(11) 0.0554(9) 0.049(4) Uiso 0.178(5) 1 d D U P A 2
H7AA H 0.6659 0.0688 0.1035 0.058 Uiso 0.178(5) 1 calc R . P A 2
H7AB H 0.7082 -0.0033 0.0549 0.058 Uiso 0.178(5) 1 calc R . P A 2
C8AA C 0.5512(11) 0.0306(7) 0.0059(11) 0.054(4) Uiso 0.178(5) 1 d D U P A 2
H8AA H 0.5110 0.0752 0.0209 0.064 Uiso 0.178(5) 1 calc R . P A 2
H8AB H 0.5727 0.0275 -0.0405 0.064 Uiso 0.178(5) 1 calc R . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
B B 0.0010 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1190 0.1170 '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
N2 S1 N1 97.80(12) .
C1 N1 S1 108.20(18) .
C1 N1 B1 125.1(2) .
B1 N1 S1 126.16(18) .
C47 N4 C41 119.9(2) .
C40 N4 C41 119.9(2) .
C40 N4 C47 119.2(2) .
C10 N3 C17 116.6(2) .
C5AA N3 C10 123.8(2) .
C5AA N3 C17 117.8(2) .
C2 N2 S1 109.5(2) .
C8 C7 C6 121.0(2) .
C8 C7 C24 119.0(3) .
C24 C7 C6 120.1(3) .
C1 C6 C7 118.7(2) .
C5 C6 C7 127.8(3) .
C5 C6 C1 113.5(2) .
C7 C8 B1 124.8(2) .
C9 C8 C7 118.0(2) .
C9 C8 B1 117.0(2) .
C38 C37 C3 122.1(2) .
C38 C37 C54 116.6(3) .
C54 C37 C3 121.1(3) .
C3 C4 H4 118.0 .
C3 C4 C5 124.1(3) .
C5 C4 H4 118.0 .
N1 C1 C6 124.1(3) .
N1 C1 C2 112.2(2) .
C2 C1 C6 123.7(3) .
C8 C9 H9 118.3 .
C8 C9 C10 123.3(3) .
C10 C9 H9 118.3 .
C42 C41 N4 121.4(3) .
C46 C41 N4 120.5(3) .
C46 C41 C42 118.1(3) .
C48 C47 N4 119.9(3) .
C52 C47 N4 121.5(3) .
C52 C47 C48 118.6(3) .
C26 C25 B1 120.7(3) .
C30 C25 C26 115.9(3) .
C30 C25 B1 123.2(3) .
C38 C39 H39 119.7 .
C38 C39 C40 120.6(3) .
C40 C39 H39 119.7 .
C47 C48 H48 119.7 .
C49 C48 C47 120.7(3) .
C49 C48 H48 119.7 .
C4 C3 C37 123.0(3) .
C4 C3 C2 114.1(3) .
C2 C3 C37 122.7(2) .
C7 C24 H24 119.3 .
C23 C24 C7 121.5(3) .
C23 C24 H24 119.3 .
C37 C38 H38 119.0 .
C39 C38 C37 121.9(3) .
C39 C38 H38 119.0 .
C30 C29 H29 119.9 .
C28 C29 H29 119.9 .
C28 C29 C30 120.3(3) .
C6 C5 C4 123.4(3) .
C6 C5 H5 118.3 .
C4 C5 H5 118.3 .
N2 C2 C1 112.2(2) .
N2 C2 C3 126.7(2) .
C1 C2 C3 121.1(2) .
C41 C42 H42 119.6 .
C43 C42 C41 120.8(3) .
C43 C42 H42 119.6 .
C32 C31 C36 116.1(3) .
C32 C31 B1 123.5(3) .
C36 C31 B1 120.4(2) .
C47 C52 H52 119.5 .
C47 C52 C51 121.0(3) .
C51 C52 H52 119.5 .
C25 C26 H26 118.8 .
C27 C26 C25 122.3(3) .
C27 C26 H26 118.8 .
C37 C54 H54 119.2 .
C53 C54 C37 121.7(3) .
C53 C54 H54 119.2 .
C25 C30 H30 118.9 .
C29 C30 C25 122.2(3) .
C29 C30 H30 118.9 .
C29 C28 H28 120.3 .
C27 C28 C29 119.4(3) .
C27 C28 H28 120.3 .
C54 C53 H53 119.4 .
C54 C53 C40 121.3(3) .
C40 C53 H53 119.4 .
C39 C40 N4 120.5(3) .
C53 C40 N4 121.6(2) .
C53 C40 C39 117.9(3) .
C31 C32 H32 119.1 .
C33 C32 C31 121.9(3) .
C33 C32 H32 119.1 .
C9 C10 N3 124.2(3) .
C9 C10 C23 117.6(3) .
C23 C10 N3 118.2(2) .
C12 C5AA N3 121.9(3) .
C16 C5AA N3 120.2(3) .
C16 C5AA C12 117.8(3) .
C48 C49 H49 119.9 .
C48 C49 C50 120.3(3) .
C50 C49 H49 119.9 .
C52 C51 H51 120.1 .
C50 C51 C52 119.8(3) .
C50 C51 H51 120.1 .
C31 C36 H36 118.8 .
C35 C36 C31 122.5(3) .
C35 C36 H36 118.8 .
C24 C23 C10 120.6(3) .
C24 C23 H23 119.7 .
C10 C23 H23 119.7 .
C42 C43 H43 119.5 .
C42 C43 C44 121.0(3) .
C44 C43 H43 119.5 .
C26 C27 H27 120.1 .
C28 C27 C26 119.9(3) .
C28 C27 H27 120.1 .
C36 C35 H35 120.1 .
C36 C35 C34 119.8(3) .
C34 C35 H35 120.1 .
C5AA C12 H12 119.6 .
C13 C12 C5AA 120.8(3) .
C13 C12 H12 119.6 .
C18 C17 N3 119.6(3) .
C22 C17 N3 120.3(3) .
C22 C17 C18 120.0(3) .
C41 C46 H46 119.7 .
C45 C46 C41 120.6(3) .
C45 C46 H46 119.7 .
C17 C18 H18 120.1 .
C19 C18 C17 119.9(3) .
C19 C18 H18 120.1 .
C49 C50 H50 120.2 .
C51 C50 C49 119.6(3) .
C51 C50 H50 120.2 .
C19 C20 H20 119.9 .
C21 C20 H20 119.9 .
C21 C20 C19 120.2(3) .
C12 C13 H13 119.7 .
C12 C13 C14 120.6(3) .
C14 C13 H13 119.7 .
C32 C33 H33 119.8 .
C34 C33 C32 120.5(3) .
C34 C33 H33 119.8 .
C18 C19 C20 119.9(3) .
C18 C19 H19 120.1 .
C20 C19 H19 120.1 .
C5AA C16 H16 119.5 .
C15 C16 C5AA 120.9(3) .
C15 C16 H16 119.5 .
C43 C44 H44 120.7 .
C43 C44 C45 118.6(3) .
C45 C44 H44 120.7 .
C35 C34 H34 120.3 .
C33 C34 C35 119.3(3) .
C33 C34 H34 120.3 .
C20 C21 H21 119.7 .
C20 C21 C22 120.6(3) .
C22 C21 H21 119.7 .
C17 C22 H22 120.3 .
C21 C22 C17 119.4(3) .
C21 C22 H22 120.3 .
C16 C15 H15 119.7 .
C14 C15 C16 120.6(3) .
C14 C15 H15 119.7 .
C13 C14 H14 120.4 .
C15 C14 C13 119.2(3) .
C15 C14 H14 120.4 .
C46 C45 C44 121.0(3) .
C46 C45 H45 119.5 .
C44 C45 H45 119.5 .
C8 B1 N1 104.4(2) .
C25 B1 N1 106.1(2) .
C25 B1 C8 108.5(2) .
C31 B1 N1 105.9(2) .
C31 B1 C8 117.0(2) .
C31 B1 C25 113.8(2) .
N6 S2 N5 97.71(12) .
C55 N5 S2 108.75(19) .
C55 N5 B2 125.8(2) .
B2 N5 S2 125.45(19) .
C56 N6 S2 109.1(2) .
C65 N7 C64 121.9(2) .
C65 N7 C71 119.2(2) .
C64 N7 C71 118.7(2) .
C94 N8 C95 121.2(2) .
C94 N8 C101 118.1(2) .
C95 N8 C101 120.4(2) .
C55 C60 C61 119.0(3) .
C59 C60 C61 128.1(3) .
C59 C60 C55 112.9(3) .
C62 C63 H63 118.4 .
C62 C63 C64 123.2(3) .
C64 C63 H63 118.4 .
C63 C62 C61 117.9(3) .
C63 C62 B2 116.6(3) .
C61 C62 B2 125.5(3) .
N6 C56 C55 112.6(3) .
N6 C56 C57 126.6(3) .
C55 C56 C57 120.8(3) .
C62 C61 C60 120.3(2) .
C62 C61 C78 119.0(3) .
C78 C61 C60 120.7(3) .
N5 C55 C60 124.2(3) .
N5 C55 C56 111.8(2) .
C56 C55 C60 124.0(3) .
C56 C57 C91 122.1(3) .
C58 C57 C56 114.0(3) .
C58 C57 C91 123.8(3) .
C92 C91 C57 121.7(3) .
C108 C91 C57 121.0(3) .
C108 C91 C92 117.3(3) .
C80 C79 B2 122.8(3) .
C84 C79 C80 115.8(3) .
C84 C79 B2 121.4(3) .
C91 C92 H92 119.5 .
C93 C92 C91 121.0(3) .
C93 C92 H92 119.5 .
C66 C65 N7 122.3(3) .
C70 C65 N7 119.6(3) .
C70 C65 C66 118.1(3) .
C85 C86 H86 118.7 .
C87 C86 H86 118.7 .
C87 C86 C85 122.5(3) .
C92 C93 H93 119.5 .
C92 C93 C94 121.0(3) .
C94 C93 H93 119.5 .
C60 C59 H59 118.1 .
C60 C59 C58 123.8(3) .
C58 C59 H59 118.1 .
C93 C94 N8 119.7(3) .
C93 C94 C107 118.4(3) .
C107 C94 N8 121.9(3) .
C86 C85 C90 115.9(3) .
C86 C85 B2 122.9(3) .
C90 C85 B2 121.1(3) .
C57 C58 C59 124.5(3) .
C57 C58 H58 117.8 .
C59 C58 H58 117.8 .
C96 C95 N8 120.6(3) .
C96 C95 C100 119.1(3) .
C100 C95 N8 120.3(3) .
C61 C78 H78 119.1 .
C77 C78 C61 121.8(3) .
C77 C78 H78 119.1 .
C78 C77 H77 120.0 .
C78 C77 C64 120.0(3) .
C64 C77 H77 120.0 .
C85 C90 H90 118.9 .
C89 C90 C85 122.2(3) .
C89 C90 H90 118.9 .
C86 C87 H87 120.0 .
C88 C87 C86 119.9(3) .
C88 C87 H87 120.0 .
C63 C64 N7 121.5(3) .
C77 C64 N7 120.5(3) .
C77 C64 C63 118.0(3) .
C94 C107 H107 119.7 .
C108 C107 C94 120.5(3) .
C108 C107 H107 119.7 .
C87 C88 H88 120.3 .
C87 C88 C89 119.3(3) .
C89 C88 H88 120.3 .
C102 C101 N8 120.2(3) .
C106 C101 N8 120.0(3) .
C106 C101 C102 119.8(3) .
C91 C108 H108 119.2 .
C107 C108 C91 121.6(3) .
C107 C108 H108 119.2 .
C105 C104 H104 120.3 .
C103 C104 H104 120.3 .
C103 C104 C105 119.4(3) .
C72 C71 N7 120.4(3) .
C72 C71 C76 118.8(3) .
C76 C71 N7 120.8(3) .
C101 C102 H102 120.2 .
C101 C102 C103 119.5(3) .
C103 C102 H102 120.2 .
C71 C72 H72 119.8 .
C73 C72 C71 120.4(3) .
C73 C72 H72 119.8 .
C79 C80 H80 118.7 .
C81 C80 C79 122.5(3) .
C81 C80 H80 118.7 .
C95 C96 H96 119.9 .
C97 C96 C95 120.2(3) .
C97 C96 H96 119.9 .
C90 C89 C88 120.2(3) .
C90 C89 H89 119.9 .
C88 C89 H89 119.9 .
C101 C106 H106 120.0 .
C105 C106 C101 120.0(3) .
C105 C106 H106 120.0 .
C104 C105 C106 120.6(3) .
C104 C105 H105 119.7 .
C106 C105 H105 119.7 .
C65 C66 H66 119.9 .
C67 C66 C65 120.3(3) .
C67 C66 H66 119.9 .
C79 C84 H84 118.8 .
C83 C84 C79 122.5(3) .
C83 C84 H84 118.8 .
C65 C70 H70 119.4 .
C69 C70 C65 121.2(3) .
C69 C70 H70 119.4 .
C104 C103 C102 120.6(3) .
C104 C103 H103 119.7 .
C102 C103 H103 119.7 .
C95 C100 H100 120.1 .
C99 C100 C95 119.9(3) .
C99 C100 H100 120.1 .
C100 C99 H99 119.5 .
C98 C99 C100 121.1(3) .
C98 C99 H99 119.5 .
C66 C67 H67 119.6 .
C66 C67 C68 120.9(3) .
C68 C67 H67 119.6 .
C84 C83 H83 119.9 .
C82 C83 C84 120.1(3) .
C82 C83 H83 119.9 .
C70 C69 H69 119.8 .
C70 C69 C68 120.5(3) .
C68 C69 H69 119.8 .
C83 C82 H82 120.4 .
C83 C82 C81 119.2(3) .
C81 C82 H82 120.4 .
C67 C68 H68 120.5 .
C69 C68 C67 119.0(3) .
C69 C68 H68 120.5 .
C72 C73 H73 119.7 .
C74 C73 C72 120.6(4) .
C74 C73 H73 119.7 .
C96 C97 H97 119.6 .
C96 C97 C98 120.8(3) .
C98 C97 H97 119.6 .
C80 C81 H81 120.0 .
C82 C81 C80 119.9(3) .
C82 C81 H81 120.0 .
C99 C98 C97 119.0(3) .
C99 C98 H98 120.5 .
C97 C98 H98 120.5 .
C71 C76 H76 120.1 .
C71 C76 C75 119.7(4) .
C75 C76 H76 120.1 .
C73 C74 H74 120.3 .
C75 C74 C73 119.4(3) .
C75 C74 H74 120.3 .
C76 C75 H75 119.5 .
C74 C75 C76 121.0(4) .
C74 C75 H75 119.5 .
N5 B2 C62 105.1(2) .
N5 B2 C79 106.0(2) .
N5 B2 C85 105.2(2) .
C62 B2 C79 111.4(2) .
C85 B2 C62 113.8(2) .
C85 B2 C79 114.4(2) .
H2AA C2AA H2AB 109.9 .
C1AA C2AA H2AA 112.4 .
C1AA C2AA H2AB 112.4 .
C1AA C2AA C4AA 96.9(5) .
C4AA C2AA H2AA 112.4 .
C4AA C2AA H2AB 112.4 .
C2AA C1AA H1AA 107.4 .
C2AA C1AA H1AB 107.4 .
H1AA C1AA H1AB 107.0 .
C3AA C1AA C2AA 119.5(6) .
C3AA C1AA H1AA 107.4 .
C3AA C1AA H1AB 107.4 .
C1AA C3AA H3AA 109.5 .
C1AA C3AA H3AB 109.5 .
C1AA C3AA H3AC 109.5 .
H3AA C3AA H3AB 109.5 .
H3AA C3AA H3AC 109.5 .
H3AB C3AA H3AC 109.5 .
C2AA C4AA H4AA 110.8 .
C2AA C4AA H4AB 110.8 .
C2AA C4AA C0AA 104.5(5) .
H4AA C4AA H4AB 108.9 .
C0AA C4AA H4AA 110.8 .
C0AA C4AA H4AB 110.8 .
C4AA C0AA H0AA 108.3 .
C4AA C0AA H0AB 108.3 .
H0AA C0AA H0AB 107.4 .
C6AA C0AA C4AA 116.0(6) .
C6AA C0AA H0AA 108.3 .
C6AA C0AA H0AB 108.3 .
C0AA C6AA H6AA 109.5 .
C0AA C6AA H6AB 109.5 .
C0AA C6AA H6AC 109.5 .
H6AA C6AA H6AB 109.5 .
H6AA C6AA H6AC 109.5 .
H6AB C6AA H6AC 109.5 .
H9AA C9AA H9AB 109.5 .
H9AA C9AA H9AC 109.5 .
H9AB C9AA H9AC 109.5 .
C7AA C9AA H9AA 109.5 .
C7AA C9AA H9AB 109.5 .
C7AA C9AA H9AC 109.5 .
C9AA C7AA H7AA 110.3 .
C9AA C7AA H7AB 110.3 .
C9AA C7AA C8AA 107.3(7) .
H7AA C7AA H7AB 108.5 .
C8AA C7AA H7AA 110.3 .
C8AA C7AA H7AB 110.3 .
C7AA C8AA H8AA 105.9 .
C7AA C8AA H8AB 105.9 .
C8AA C8AA C7AA 125.8(16) 2_655
C8AA C8AA H8AA 105.9 2_655
C8AA C8AA H8AB 105.9 2_655
H8AA C8AA H8AB 106.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 N1 1.645(2) .
S1 N2 1.590(2) .
N1 C1 1.341(3) .
N1 B1 1.629(4) .
N4 C41 1.421(4) .
N4 C47 1.421(4) .
N4 C40 1.414(4) .
N3 C10 1.415(4) .
N3 C5AA 1.409(4) .
N3 C17 1.437(4) .
N2 C2 1.350(3) .
C7 C6 1.462(4) .
C7 C8 1.405(4) .
C7 C24 1.407(4) .
C6 C1 1.424(4) .
C6 C5 1.376(4) .
C8 C9 1.387(4) .
C8 B1 1.629(4) .
C37 C3 1.476(4) .
C37 C38 1.394(4) .
C37 C54 1.401(4) .
C4 H4 0.9500 .
C4 C3 1.382(4) .
C4 C5 1.414(4) .
C1 C2 1.421(4) .
C9 H9 0.9500 .
C9 C10 1.391(4) .
C41 C42 1.392(4) .
C41 C46 1.386(4) .
C47 C48 1.398(4) .
C47 C52 1.384(4) .
C25 C26 1.398(4) .
C25 C30 1.394(4) .
C25 B1 1.627(4) .
C39 H39 0.9500 .
C39 C38 1.372(4) .
C39 C40 1.400(4) .
C48 H48 0.9500 .
C48 C49 1.370(4) .
C3 C2 1.424(4) .
C24 H24 0.9500 .
C24 C23 1.365(4) .
C38 H38 0.9500 .
C29 H29 0.9500 .
C29 C30 1.386(4) .
C29 C28 1.376(4) .
C5 H5 0.9500 .
C42 H42 0.9500 .
C42 C43 1.372(4) .
C31 C32 1.398(4) .
C31 C36 1.407(4) .
C31 B1 1.618(4) .
C52 H52 0.9500 .
C52 C51 1.384(4) .
C26 H26 0.9500 .
C26 C27 1.388(4) .
C54 H54 0.9500 .
C54 C53 1.369(4) .
C30 H30 0.9500 .
C28 H28 0.9500 .
C28 C27 1.378(4) .
C53 H53 0.9500 .
C53 C40 1.382(4) .
C32 H32 0.9500 .
C32 C33 1.386(4) .
C10 C23 1.399(4) .
C5AA C12 1.400(4) .
C5AA C16 1.396(4) .
C49 H49 0.9500 .
C49 C50 1.391(4) .
C51 H51 0.9500 .
C51 C50 1.384(4) .
C36 H36 0.9500 .
C36 C35 1.378(4) .
C23 H23 0.9500 .
C43 H43 0.9500 .
C43 C44 1.376(4) .
C27 H27 0.9500 .
C35 H35 0.9500 .
C35 C34 1.390(4) .
C12 H12 0.9500 .
C12 C13 1.369(4) .
C17 C18 1.389(4) .
C17 C22 1.389(4) .
C46 H46 0.9500 .
C46 C45 1.379(4) .
C18 H18 0.9500 .
C18 C19 1.381(4) .
C50 H50 0.9500 .
C20 H20 0.9500 .
C20 C19 1.390(4) .
C20 C21 1.367(5) .
C13 H13 0.9500 .
C13 C14 1.390(5) .
C33 H33 0.9500 .
C33 C34 1.379(4) .
C19 H19 0.9500 .
C16 H16 0.9500 .
C16 C15 1.375(4) .
C44 H44 0.9500 .
C44 C45 1.380(5) .
C34 H34 0.9500 .
C21 H21 0.9500 .
C21 C22 1.387(4) .
C22 H22 0.9500 .
C15 H15 0.9500 .
C15 C14 1.375(5) .
C14 H14 0.9500 .
C45 H45 0.9500 .
S2 N5 1.639(2) .
S2 N6 1.594(2) .
N5 C55 1.337(3) .
N5 B2 1.614(4) .
N6 C56 1.350(3) .
N7 C65 1.413(4) .
N7 C64 1.413(4) .
N7 C71 1.425(4) .
N8 C94 1.413(4) .
N8 C95 1.415(4) .
N8 C101 1.430(4) .
C60 C61 1.460(4) .
C60 C55 1.426(4) .
C60 C59 1.379(4) .
C63 H63 0.9500 .
C63 C62 1.384(4) .
C63 C64 1.395(4) .
C62 C61 1.404(4) .
C62 B2 1.627(4) .
C56 C55 1.420(4) .
C56 C57 1.428(4) .
C61 C78 1.410(4) .
C57 C91 1.465(4) .
C57 C58 1.378(4) .
C91 C92 1.405(4) .
C91 C108 1.398(4) .
C79 C80 1.392(4) .
C79 C84 1.391(4) .
C79 B2 1.628(4) .
C92 H92 0.9500 .
C92 C93 1.370(4) .
C65 C66 1.394(4) .
C65 C70 1.389(4) .
C86 H86 0.9500 .
C86 C85 1.396(4) .
C86 C87 1.391(4) .
C93 H93 0.9500 .
C93 C94 1.392(4) .
C59 H59 0.9500 .
C59 C58 1.402(4) .
C94 C107 1.396(4) .
C85 C90 1.402(4) .
C85 B2 1.620(5) .
C58 H58 0.9500 .
C95 C96 1.391(4) .
C95 C100 1.390(4) .
C78 H78 0.9500 .
C78 C77 1.363(4) .
C77 H77 0.9500 .
C77 C64 1.396(4) .
C90 H90 0.9500 .
C90 C89 1.383(4) .
C87 H87 0.9500 .
C87 C88 1.376(4) .
C107 H107 0.9500 .
C107 C108 1.369(4) .
C88 H88 0.9500 .
C88 C89 1.387(4) .
C101 C102 1.389(4) .
C101 C106 1.381(4) .
C108 H108 0.9500 .
C104 H104 0.9500 .
C104 C105 1.380(5) .
C104 C103 1.377(5) .
C71 C72 1.385(4) .
C71 C76 1.385(5) .
C102 H102 0.9500 .
C102 C103 1.389(4) .
C72 H72 0.9500 .
C72 C73 1.378(4) .
C80 H80 0.9500 .
C80 C81 1.384(4) .
C96 H96 0.9500 .
C96 C97 1.372(4) .
C89 H89 0.9500 .
C106 H106 0.9500 .
C106 C105 1.381(4) .
C105 H105 0.9500 .
C66 H66 0.9500 .
C66 C67 1.372(4) .
C84 H84 0.9500 .
C84 C83 1.390(4) .
C70 H70 0.9500 .
C70 C69 1.372(5) .
C103 H103 0.9500 .
C100 H100 0.9500 .
C100 C99 1.377(4) .
C99 H99 0.9500 .
C99 C98 1.375(5) .
C67 H67 0.9500 .
C67 C68 1.388(5) .
C83 H83 0.9500 .
C83 C82 1.369(5) .
C69 H69 0.9500 .
C69 C68 1.371(5) .
C82 H82 0.9500 .
C82 C81 1.386(5) .
C68 H68 0.9500 .
C73 H73 0.9500 .
C73 C74 1.369(6) .
C97 H97 0.9500 .
C97 C98 1.382(5) .
C81 H81 0.9500 .
C98 H98 0.9500 .
C76 H76 0.9500 .
C76 C75 1.387(5) .
C74 H74 0.9500 .
C74 C75 1.361(6) .
C75 H75 0.9500 .
C2AA H2AA 0.9900 .
C2AA H2AB 0.9900 .
C2AA C1AA 1.531(2) .
C2AA C4AA 1.534(2) .
C1AA H1AA 0.9900 .
C1AA H1AB 0.9900 .
C1AA C3AA 1.530(2) .
C3AA H3AA 0.9800 .
C3AA H3AB 0.9800 .
C3AA H3AC 0.9800 .
C4AA H4AA 0.9900 .
C4AA H4AB 0.9900 .
C4AA C0AA 1.535(2) .
C0AA H0AA 0.9900 .
C0AA H0AB 0.9900 .
C0AA C6AA 1.534(2) .
C6AA H6AA 0.9800 .
C6AA H6AB 0.9800 .
C6AA H6AC 0.9800 .
C9AA H9AA 0.9800 .
C9AA H9AB 0.9800 .
C9AA H9AC 0.9800 .
C9AA C7AA 1.536(2) .
C7AA H7AA 0.9900 .
C7AA H7AB 0.9900 .
C7AA C8AA 1.556(2) .
C8AA C8AA 1.540(2) 2_655
C8AA H8AA 0.9900 .
C8AA H8AB 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
S1 N1 C1 C6 -177.2(2) .
S1 N1 C1 C2 1.9(3) .
S1 N1 B1 C8 173.30(18) .
S1 N1 B1 C25 -72.1(3) .
S1 N1 B1 C31 49.2(3) .
S1 N2 C2 C1 1.7(3) .
S1 N2 C2 C3 -177.5(2) .
N1 S1 N2 C2 -0.5(2) .
N1 C1 C2 N2 -2.4(3) .
N1 C1 C2 C3 176.9(2) .
N4 C41 C42 C43 178.8(3) .
N4 C41 C46 C45 -179.4(3) .
N4 C47 C48 C49 176.3(3) .
N4 C47 C52 C51 -178.0(2) .
N3 C10 C23 C24 -178.0(3) .
N3 C5AA C12 C13 -176.2(3) .
N3 C5AA C16 C15 176.9(3) .
N3 C17 C18 C19 -178.9(3) .
N3 C17 C22 C21 178.9(3) .
N2 S1 N1 C1 -0.8(2) .
N2 S1 N1 B1 171.4(2) .
C7 C6 C1 N1 1.1(4) .
C7 C6 C1 C2 -177.9(2) .
C7 C6 C5 C4 -178.8(3) .
C7 C8 C9 C10 -2.5(4) .
C7 C8 B1 N1 12.5(4) .
C7 C8 B1 C25 -100.3(3) .
C7 C8 B1 C31 129.2(3) .
C7 C24 C23 C10 -2.1(4) .
C6 C7 C8 C9 -178.4(2) .
C6 C7 C8 B1 -4.2(4) .
C6 C7 C24 C23 -179.3(3) .
C6 C1 C2 N2 176.7(3) .
C6 C1 C2 C3 -4.0(4) .
C8 C7 C6 C1 -4.1(4) .
C8 C7 C6 C5 177.1(3) .
C8 C7 C24 C23 1.7(4) .
C8 C9 C10 N3 -179.7(3) .
C8 C9 C10 C23 2.1(4) .
C37 C3 C2 N2 7.0(4) .
C37 C3 C2 C1 -172.1(2) .
C37 C54 C53 C40 0.3(4) .
C4 C3 C2 N2 -177.5(3) .
C4 C3 C2 C1 3.4(4) .
C1 N1 B1 C8 -15.7(3) .
C1 N1 B1 C25 98.9(3) .
C1 N1 B1 C31 -139.8(2) .
C1 C6 C5 C4 2.4(4) .
C9 C8 B1 N1 -173.2(2) .
C9 C8 B1 C25 74.0(3) .
C9 C8 B1 C31 -56.5(3) .
C9 C10 C23 C24 0.2(4) .
C41 N4 C47 C48 -44.3(4) .
C41 N4 C47 C52 134.6(3) .
C41 N4 C40 C39 147.4(3) .
C41 N4 C40 C53 -35.3(4) .
C41 C42 C43 C44 0.5(5) .
C41 C46 C45 C44 0.6(5) .
C47 N4 C41 C42 -25.4(4) .
C47 N4 C41 C46 153.9(3) .
C47 N4 C40 C39 -44.1(4) .
C47 N4 C40 C53 133.2(3) .
C47 C48 C49 C50 2.6(4) .
C47 C52 C51 C50 0.9(4) .
C25 C26 C27 C28 -0.2(4) .
C48 C47 C52 C51 0.8(4) .
C48 C49 C50 C51 -0.8(4) .
C3 C37 C38 C39 -176.0(3) .
C3 C37 C54 C53 175.3(3) .
C3 C4 C5 C6 -3.0(5) .
C24 C7 C6 C1 176.9(3) .
C24 C7 C6 C5 -1.9(4) .
C24 C7 C8 C9 0.6(4) .
C24 C7 C8 B1 174.8(3) .
C38 C37 C3 C4 24.7(4) .
C38 C37 C3 C2 -160.2(3) .
C38 C37 C54 C53 -0.5(4) .
C38 C39 C40 N4 175.9(3) .
C38 C39 C40 C53 -1.4(4) .
C29 C28 C27 C26 0.6(4) .
C5 C6 C1 N1 180.0(3) .
C5 C6 C1 C2 1.0(4) .
C5 C4 C3 C37 175.4(3) .
C5 C4 C3 C2 -0.1(4) .
C42 C41 C46 C45 -0.1(4) .
C42 C43 C44 C45 0.1(5) .
C31 C32 C33 C34 0.9(5) .
C31 C36 C35 C34 0.6(5) .
C52 C47 C48 C49 -2.6(4) .
C52 C51 C50 C49 -0.9(4) .
C26 C25 C30 C29 1.7(4) .
C26 C25 B1 N1 -44.0(3) .
C26 C25 B1 C8 67.7(3) .
C26 C25 B1 C31 -160.1(2) .
C54 C37 C3 C4 -150.8(3) .
C54 C37 C3 C2 24.2(4) .
C54 C37 C38 C39 -0.3(4) .
C54 C53 C40 N4 -176.7(3) .
C54 C53 C40 C39 0.6(4) .
C30 C25 C26 C27 -0.9(4) .
C30 C25 B1 N1 140.2(3) .
C30 C25 B1 C8 -108.1(3) .
C30 C25 B1 C31 24.2(4) .
C30 C29 C28 C27 0.2(4) .
C28 C29 C30 C25 -1.4(4) .
C40 N4 C41 C42 143.0(3) .
C40 N4 C41 C46 -37.7(4) .
C40 N4 C47 C48 147.2(3) .
C40 N4 C47 C52 -33.9(4) .
C40 C39 C38 C37 1.3(4) .
C32 C31 C36 C35 -0.3(4) .
C32 C31 B1 N1 106.6(3) .
C32 C31 B1 C8 -9.3(4) .
C32 C31 B1 C25 -137.3(3) .
C32 C33 C34 C35 -0.5(5) .
C10 N3 C5AA C12 34.9(4) .
C10 N3 C5AA C16 -144.6(3) .
C10 N3 C17 C18 59.8(4) .
C10 N3 C17 C22 -119.2(3) .
C5AA N3 C10 C9 16.1(4) .
C5AA N3 C10 C23 -165.7(3) .
C5AA N3 C17 C18 -105.2(3) .
C5AA N3 C17 C22 75.8(4) .
C5AA C12 C13 C14 -1.8(4) .
C5AA C16 C15 C14 0.3(4) .
C36 C31 C32 C33 -0.5(4) .
C36 C31 B1 N1 -70.6(3) .
C36 C31 B1 C8 173.5(3) .
C36 C31 B1 C25 45.5(4) .
C36 C35 C34 C33 -0.3(5) .
C43 C44 C45 C46 -0.6(5) .
C12 C5AA C16 C15 -2.7(4) .
C12 C13 C14 C15 -0.7(5) .
C17 N3 C10 C9 -147.9(3) .
C17 N3 C10 C23 30.3(4) .
C17 N3 C5AA C12 -161.3(3) .
C17 N3 C5AA C16 19.2(4) .
C17 C18 C19 C20 0.1(5) .
C46 C41 C42 C43 -0.5(4) .
C18 C17 C22 C21 -0.1(5) .
C20 C21 C22 C17 -0.1(5) .
C19 C20 C21 C22 0.3(5) .
C16 C5AA C12 C13 3.4(4) .
C16 C15 C14 C13 1.4(5) .
C21 C20 C19 C18 -0.3(5) .
C22 C17 C18 C19 0.1(4) .
B1 N1 C1 C6 10.4(4) .
B1 N1 C1 C2 -170.5(2) .
B1 C8 C9 C10 -177.2(3) .
B1 C25 C26 C27 -177.0(3) .
B1 C25 C30 C29 177.6(3) .
B1 C31 C32 C33 -177.8(3) .
B1 C31 C36 C35 177.1(3) .
S2 N5 C55 C60 -179.2(2) .
S2 N5 C55 C56 0.8(3) .
S2 N5 B2 C62 178.10(19) .
S2 N5 B2 C79 60.0(3) .
S2 N5 B2 C85 -61.5(3) .
S2 N6 C56 C55 2.2(3) .
S2 N6 C56 C57 -178.0(2) .
N5 S2 N6 C56 -1.6(2) .
N6 S2 N5 C55 0.4(2) .
N6 S2 N5 B2 179.7(2) .
N6 C56 C55 N5 -2.0(3) .
N6 C56 C55 C60 178.0(3) .
N6 C56 C57 C91 4.2(4) .
N6 C56 C57 C58 -177.6(3) .
N7 C65 C66 C67 -179.3(3) .
N7 C65 C70 C69 -179.3(3) .
N7 C71 C72 C73 -178.8(3) .
N7 C71 C76 C75 -179.9(3) .
N8 C94 C107 C108 -179.2(3) .
N8 C95 C96 C97 178.9(3) .
N8 C95 C100 C99 -179.7(3) .
N8 C101 C102 C103 -179.4(3) .
N8 C101 C106 C105 178.3(3) .
C60 C61 C78 C77 -177.2(3) .
C60 C59 C58 C57 -1.9(5) .
C63 C62 C61 C60 178.8(3) .
C63 C62 C61 C78 -1.5(4) .
C63 C62 B2 N5 -177.4(2) .
C63 C62 B2 C79 -63.0(3) .
C63 C62 B2 C85 68.1(3) .
C62 C63 C64 N7 -175.1(3) .
C62 C63 C64 C77 4.0(5) .
C62 C61 C78 C77 3.1(4) .
C56 C57 C91 C92 33.6(4) .
C56 C57 C91 C108 -147.5(3) .
C56 C57 C58 C59 -0.5(4) .
C61 C60 C55 N5 0.5(4) .
C61 C60 C55 C56 -179.5(3) .
C61 C60 C59 C58 -178.8(3) .
C61 C62 B2 N5 2.5(4) .
C61 C62 B2 C79 116.8(3) .
C61 C62 B2 C85 -112.1(3) .
C61 C78 C77 C64 -1.2(5) .
C55 N5 B2 C62 -2.7(4) .
C55 N5 B2 C79 -120.8(3) .
C55 N5 B2 C85 117.7(3) .
C55 C60 C61 C62 -0.7(4) .
C55 C60 C61 C78 179.6(3) .
C55 C60 C59 C58 2.3(4) .
C55 C56 C57 C91 -176.0(3) .
C55 C56 C57 C58 2.2(4) .
C57 C56 C55 N5 178.2(2) .
C57 C56 C55 C60 -1.8(4) .
C57 C91 C92 C93 177.5(3) .
C57 C91 C108 C107 -179.5(3) .
C91 C57 C58 C59 177.7(3) .
C91 C92 C93 C94 2.4(4) .
C79 C80 C81 C82 0.3(5) .
C79 C84 C83 C82 -1.7(5) .
C92 C91 C108 C107 -0.6(4) .
C92 C93 C94 N8 177.3(3) .
C92 C93 C94 C107 -1.6(4) .
C65 N7 C64 C63 34.0(4) .
C65 N7 C64 C77 -145.2(3) .
C65 N7 C71 C72 -132.1(3) .
C65 N7 C71 C76 49.5(4) .
C65 C66 C67 C68 -2.0(5) .
C65 C70 C69 C68 -0.9(5) .
C86 C85 C90 C89 0.8(4) .
C86 C85 B2 N5 -102.9(3) .
C86 C85 B2 C62 11.6(4) .
C86 C85 B2 C79 141.2(3) .
C86 C87 C88 C89 1.2(5) .
C93 C94 C107 C108 -0.4(5) .
C59 C60 C61 C62 -179.6(3) .
C59 C60 C61 C78 0.7(5) .
C59 C60 C55 N5 179.5(3) .
C59 C60 C55 C56 -0.4(4) .
C94 N8 C95 C96 -35.1(4) .
C94 N8 C95 C100 144.5(3) .
C94 N8 C101 C102 132.2(3) .
C94 N8 C101 C106 -46.2(4) .
C94 C107 C108 C91 1.5(5) .
C85 C86 C87 C88 -1.4(5) .
C85 C90 C89 C88 -1.1(5) .
C58 C57 C91 C92 -144.4(3) .
C58 C57 C91 C108 34.4(4) .
C95 N8 C94 C93 147.2(3) .
C95 N8 C94 C107 -33.9(4) .
C95 N8 C101 C102 -53.7(4) .
C95 N8 C101 C106 127.9(3) .
C95 C96 C97 C98 0.7(5) .
C95 C100 C99 C98 0.9(5) .
C78 C77 C64 N7 176.8(3) .
C78 C77 C64 C63 -2.3(4) .
C90 C85 B2 N5 72.7(3) .
C90 C85 B2 C62 -172.8(3) .
C90 C85 B2 C79 -43.2(4) .
C87 C86 C85 C90 0.4(4) .
C87 C86 C85 B2 176.2(3) .
C87 C88 C89 C90 0.0(5) .
C64 N7 C65 C66 27.2(4) .
C64 N7 C65 C70 -153.3(3) .
C64 N7 C71 C72 53.2(4) .
C64 N7 C71 C76 -125.1(3) .
C64 C63 C62 C61 -2.1(4) .
C64 C63 C62 B2 177.8(3) .
C101 N8 C94 C93 -38.8(4) .
C101 N8 C94 C107 140.1(3) .
C101 N8 C95 C96 151.1(3) .
C101 N8 C95 C100 -29.4(4) .
C101 C102 C103 C104 1.1(5) .
C101 C106 C105 C104 1.2(5) .
C108 C91 C92 C93 -1.3(4) .
C71 N7 C65 C66 -147.3(3) .
C71 N7 C65 C70 32.2(4) .
C71 N7 C64 C63 -151.5(3) .
C71 N7 C64 C77 29.4(4) .
C71 C72 C73 C74 -1.2(5) .
C71 C76 C75 C74 -1.5(6) .
C102 C101 C106 C105 -0.2(5) .
C72 C71 C76 C75 1.7(5) .
C72 C73 C74 C75 1.4(6) .
C80 C79 C84 C83 2.3(4) .
C80 C79 B2 N5 -144.7(3) .
C80 C79 B2 C62 101.6(3) .
C80 C79 B2 C85 -29.2(4) .
C96 C95 C100 C99 -0.1(5) .
C96 C97 C98 C99 0.2(6) .
C106 C101 C102 C103 -0.9(5) .
C105 C104 C103 C102 -0.1(5) .
C66 C65 C70 C69 0.2(4) .
C66 C67 C68 C69 1.2(5) .
C84 C79 C80 C81 -1.6(5) .
C84 C79 B2 N5 38.4(4) .
C84 C79 B2 C62 -75.4(3) .
C84 C79 B2 C85 153.8(3) .
C84 C83 C82 C81 0.3(5) .
C70 C65 C66 C67 1.2(4) .
C70 C69 C68 C67 0.2(5) .
C103 C104 C105 C106 -1.0(5) .
C100 C95 C96 C97 -0.7(5) .
C100 C99 C98 C97 -1.0(6) .
C83 C82 C81 C80 0.4(5) .
C73 C74 C75 C76 -0.1(6) .
C76 C71 C72 C73 -0.4(5) .
B2 N5 C55 C60 1.5(4) .
B2 N5 C55 C56 -178.5(2) .
B2 C62 C61 C60 -1.0(4) .
B2 C62 C61 C78 178.7(3) .
B2 C79 C80 C81 -178.7(3) .
B2 C79 C84 C83 179.5(3) .
B2 C85 C90 C89 -175.0(3) .
C2AA C4AA C0AA C6AA -170.3(9) .
C1AA C2AA C4AA C0AA 175.4(6) .
C4AA C2AA C1AA C3AA -157.0(8) .
C9AA C7AA C8AA C8AA 157(3) 2_655
