#------------------------------------------------------------------------------
#$Date: 2019-11-17 06:57:19 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228528 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/24/7122458.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_7122458
loop_
_publ_author_name
'Liu, Tong-Xin'
'Yue, Shuaishuai'
'Wei, Changgeng'
'Ma, Nana'
'Zhang, Pengling'
'Liu, Qingfeng'
'Zhang, Guisheng'
_publ_section_title
;
 Solvent-promoted catalyst-free regioselective N-incorporation
 multicomponent domino reaction: rapid assembly of π-functionalized
 [60]fullerene-fused dihydrocarbolines.
;
_journal_issue                   95
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13331
_journal_page_last               13334
_journal_paper_doi               10.1039/c8cc07580h
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C295 H52 Br4 N8 S6'
_chemical_formula_weight         4219.44
_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
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-04-08 deposited with the CCDC.
2018-10-15 downloaded from the CCDC.
;
_cell_angle_alpha                112.433(2)
_cell_angle_beta                 94.237(2)
_cell_angle_gamma                102.687(2)
_cell_formula_units_Z            1
_cell_length_a                   14.3499(3)
_cell_length_b                   16.3659(3)
_cell_length_c                   18.7206(3)
_cell_measurement_reflns_used    18823
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.3700
_cell_measurement_theta_min      4.4480
_cell_volume                     3903.50(15)
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2015)'
_computing_molecular_graphics    'Ortep-3 (L. J. Farrugia, 2001)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.2169
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26998
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.355
_diffrn_reflns_theta_min         3.756
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.689
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_description       block
_exptl_crystal_F_000             2114
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.736
_refine_diff_density_min         -1.724
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1411
_refine_ls_number_reflns         14646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0536
_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)+(0.0974P)²+11.1058P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1581
_refine_ls_wR_factor_ref         0.1606
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13693
_reflns_number_total             14646
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc07580h2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments          'Adding full bibliography for 7122458.cif.'
_cod_original_cell_volume        3903.50(14)
_cod_database_code               7122458
_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   0.553
_shelx_estimated_absorpt_t_max   0.615
_shelxl_version_number           2013-4
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
Br2 Br 0.23035(2) -0.25384(2) 0.50313(2) 0.02128(11) Uani 1 1 d . . .
Br1 Br 0.53711(3) 0.73911(2) 0.29378(2) 0.02482(11) Uani 1 1 d . . .
S1 S 0.70862(7) 0.46467(8) 0.55572(7) 0.0367(2) Uani 1 1 d . . .
S2 S 0.51321(7) 0.49829(7) 0.59770(6) 0.0344(2) Uani 1 1 d . . .
N4 N 0.23101(19) 0.12434(17) 0.81285(16) 0.0149(5) Uani 1 1 d . . .
N3 N 0.14057(19) 0.31697(18) 0.90735(15) 0.0153(5) Uani 1 1 d . . .
N1 N 0.3531(2) 0.14501(19) 0.08224(16) 0.0174(5) Uani 1 1 d . . .
N2 N 0.3469(2) 0.3665(2) 0.09638(17) 0.0201(6) Uani 1 1 d . . .
C87 C 0.1899(2) 0.3522(2) 0.65712(18) 0.0150(6) Uani 1 1 d . . .
C78 C -0.0047(2) 0.3539(2) 0.77328(19) 0.0146(6) Uani 1 1 d . . .
C85 C 0.2889(2) 0.4068(2) 0.77974(19) 0.0151(6) Uani 1 1 d . . .
C136 C 0.1660(2) 0.2423(2) 0.88363(18) 0.0129(6) Uani 1 1 d . . .
C63 C 0.3609(2) 0.2208(2) 0.07522(19) 0.0164(6) Uani 1 1 d . . .
C79 C 0.0522(2) 0.3869(2) 0.84563(18) 0.0140(6) Uani 1 1 d . . .
C92 C -0.0741(2) 0.4005(2) 0.7594(2) 0.0170(6) Uani 1 1 d . . .
C86 C 0.2856(2) 0.4043(2) 0.70197(19) 0.0147(6) Uani 1 1 d . . .
C76 C 0.1333(2) 0.32174(19) 0.70682(18) 0.0135(6) Uani 1 1 d . . .
C135 C 0.2123(2) 0.2050(2) 0.81435(18) 0.0135(6) Uani 1 1 d . . .
C103 C 0.3361(2) 0.4795(2) 0.6897(2) 0.0172(6) Uani 1 1 d . . .
C88 C 0.1476(2) 0.3768(2) 0.60177(18) 0.0172(6) Uani 1 1 d . . .
C21 C 0.0578(2) 0.0951(2) 0.2486(2) 0.0185(6) Uani 1 1 d . . .
C74 C 0.1993(2) 0.3361(2) 0.78169(18) 0.0135(6) Uani 1 1 d . . .
C84 C 0.3390(2) 0.4850(2) 0.84269(19) 0.0157(6) Uani 1 1 d . . .
C77 C 0.0374(2) 0.3204(2) 0.70123(18) 0.0155(6) Uani 1 1 d . . .
C5 C 0.1271(2) 0.1268(2) 0.20603(19) 0.0171(6) Uani 1 1 d . . .
C29 C 0.3414(2) 0.2989(2) 0.43602(19) 0.0182(6) Uani 1 1 d . . .
C145 C 0.2498(2) -0.0832(2) 0.63526(18) 0.0153(6) Uani 1 1 d . . .
H14A H 0.2968 -0.0541 0.6116 0.018 Uiso 1 1 calc R U .
H14B H 0.2837 -0.1071 0.6662 0.018 Uiso 1 1 calc R U .
C89 C 0.0466(2) 0.3742(2) 0.59509(18) 0.0188(6) Uani 1 1 d . . .
C50 C 0.2684(3) -0.1504(2) 0.1677(2) 0.0215(7) Uani 1 1 d . . .
C93 C -0.0847(2) 0.4784(2) 0.8200(2) 0.0183(6) Uani 1 1 d . . .
C82 C 0.2079(2) 0.4711(2) 0.91871(18) 0.0152(6) Uani 1 1 d . . .
C143 C 0.2775(2) 0.0657(2) 0.75596(19) 0.0154(6) Uani 1 1 d . . .
H14C H 0.3165 0.0403 0.7819 0.019 Uiso 1 1 calc R U .
H14D H 0.3205 0.1023 0.7352 0.019 Uiso 1 1 calc R U .
C10 C 0.4482(2) 0.2406(2) 0.31422(19) 0.0179(6) Uani 1 1 d . . .
C38 C 0.3171(3) 0.2240(2) 0.52040(18) 0.0204(7) Uani 1 1 d . . .
C142 C 0.1075(2) 0.1699(2) 0.97911(18) 0.0154(6) Uani 1 1 d . . .
H142 H 0.0821 0.2171 1.0090 0.019 Uiso 1 1 calc R U .
C83 C 0.2968(2) 0.5187(2) 0.91460(18) 0.0169(6) Uani 1 1 d . . .
C141 C 0.1005(2) 0.0928(2) 0.99496(18) 0.0169(6) Uani 1 1 d . . .
H141 H 0.0690 0.0873 1.0352 0.020 Uiso 1 1 calc R U .
C14 C 0.2788(2) -0.0268(2) 0.12141(18) 0.0171(6) Uani 1 1 d . . .
C19 C 0.0351(2) -0.0032(2) 0.21718(19) 0.0185(6) Uani 1 1 d . . .
C4 C 0.1481(2) 0.0454(2) 0.14756(18) 0.0167(6) Uani 1 1 d . . .
C137 C 0.1532(2) 0.1750(2) 0.91779(18) 0.0144(6) Uani 1 1 d . . .
C55 C 0.0905(2) -0.0337(2) 0.15500(18) 0.0185(6) Uani 1 1 d . . .
C91 C -0.0757(2) 0.3969(2) 0.68090(19) 0.0185(6) Uani 1 1 d . . .
C6 C 0.1999(2) 0.2054(2) 0.24429(19) 0.0163(6) Uani 1 1 d . . .
C64 C 0.3961(2) 0.2452(2) 0.01223(19) 0.0170(6) Uani 1 1 d . . .
C48 C 0.3668(3) -0.1158(2) 0.2003(2) 0.0219(7) Uani 1 1 d . . .
C7 C 0.2081(2) 0.2564(2) 0.32717(19) 0.0169(6) Uani 1 1 d . . .
C95 C 0.0015(3) 0.6129(2) 0.92773(19) 0.0193(7) Uani 1 1 d . . .
C138 C 0.1928(2) 0.1046(2) 0.87279(18) 0.0133(6) Uani 1 1 d . . .
C90 C -0.0071(2) 0.3474(2) 0.64516(19) 0.0176(6) Uani 1 1 d . . .
C94 C -0.0247(2) 0.5134(2) 0.89590(19) 0.0176(6) Uani 1 1 d . . .
C98 C 0.2579(3) 0.6662(2) 0.98027(18) 0.0205(7) Uani 1 1 d . . .
C15 C 0.2235(3) -0.1052(2) 0.12726(18) 0.0194(7) Uani 1 1 d . . .
C9 C 0.3651(2) 0.2643(2) 0.29988(19) 0.0167(6) Uani 1 1 d . . .
C104 C 0.2917(2) 0.5057(2) 0.6323(2) 0.0188(7) Uani 1 1 d . . .
C80 C 0.0440(2) 0.4682(2) 0.90754(19) 0.0162(6) Uani 1 1 d . . .
C51 C 0.1996(3) -0.1816(2) 0.2104(2) 0.0212(7) Uani 1 1 d . . .
C120 C 0.1298(3) 0.5019(2) 0.57559(18) 0.0198(7) Uani 1 1 d . . .
C32 C 0.5205(2) 0.1675(2) 0.3802(2) 0.0213(7) Uani 1 1 d . . .
C3 C 0.2397(2) 0.0488(2) 0.12964(17) 0.0156(6) Uani 1 1 d . . .
C30 C 0.4290(2) 0.2742(2) 0.4512(2) 0.0210(7) Uani 1 1 d . . .
C37 C 0.2618(2) 0.1470(2) 0.52761(18) 0.0189(6) Uani 1 1 d . . .
C105 C 0.1995(2) 0.4557(2) 0.58948(18) 0.0182(6) Uani 1 1 d . . .
C124 C 0.3183(2) 0.6051(2) 0.6639(2) 0.0201(7) Uani 1 1 d . . .
C35 C 0.3944(2) 0.0730(2) 0.49968(19) 0.0218(7) Uani 1 1 d . . .
C24 C 0.1741(2) 0.2334(2) 0.44636(19) 0.0185(6) Uani 1 1 d . . .
C41 C 0.5125(2) 0.1148(2) 0.2965(2) 0.0206(7) Uani 1 1 d . . .
C58 C 0.0712(2) -0.0419(2) 0.3906(2) 0.0200(7) Uani 1 1 d . . .
C81 C 0.1392(2) 0.5206(2) 0.95245(18) 0.0169(6) Uani 1 1 d . . .
C31 C 0.4810(2) 0.2444(2) 0.3905(2) 0.0202(7) Uani 1 1 d . . .
C22 C 0.0635(2) 0.1454(2) 0.3286(2) 0.0179(6) Uani 1 1 d . . .
C57 C 0.1364(2) 0.0110(2) 0.46125(19) 0.0187(6) Uani 1 1 d . . .
C23 C 0.1408(2) 0.2286(2) 0.3693(2) 0.0179(6) Uani 1 1 d . . .
C12 C 0.4047(2) 0.1073(2) 0.18679(19) 0.0158(6) Uani 1 1 d . . .
C134 C 0.2276(2) 0.2468(2) 0.76608(19) 0.0146(6) Uani 1 1 d . . .
H134 H 0.2558 0.2216 0.7225 0.018 Uiso 1 1 calc R U .
C20 C 0.1596(2) 0.1103(2) 0.49322(19) 0.0194(7) Uani 1 1 d . . .
C39 C 0.4145(2) 0.2274(2) 0.50297(18) 0.0206(7) Uani 1 1 d . . .
C112 C 0.0858(3) 0.6466(2) 0.64145(19) 0.0199(7) Uani 1 1 d . . .
C8 C 0.3098(2) 0.2922(2) 0.36129(19) 0.0173(6) Uani 1 1 d . . .
C121 C 0.2505(3) 0.6501(2) 0.6509(2) 0.0208(7) Uani 1 1 d . . .
C102 C 0.3896(2) 0.5617(2) 0.7558(2) 0.0200(7) Uani 1 1 d . . .
C130 C 0.1604(3) 0.7959(2) 0.8528(2) 0.0205(7) Uani 1 1 d . . .
C60 C 0.2435(2) -0.0904(2) 0.4199(2) 0.0201(7) Uani 1 1 d . . .
C117 C -0.0427(2) 0.6393(2) 0.8705(2) 0.0196(7) Uani 1 1 d . . .
C106 C 0.0351(3) 0.4516(2) 0.57913(18) 0.0195(7) Uani 1 1 d . . .
C111 C -0.0047(2) 0.5981(2) 0.64499(19) 0.0199(7) Uani 1 1 d . . .
C75 C 0.1532(2) 0.3727(2) 0.86023(18) 0.0139(6) Uani 1 1 d . . .
C146 C 0.1727(2) -0.1613(2) 0.57142(19) 0.0174(6) Uani 1 1 d . . .
H14E H 0.1393 -0.1372 0.5403 0.021 Uiso 1 1 calc R U .
H14F H 0.1253 -0.1896 0.5953 0.021 Uiso 1 1 calc R U .
C54 C 0.0914(2) -0.1214(2) 0.3329(2) 0.0205(7) Uani 1 1 d . . .
C1 C 0.2988(2) 0.2255(2) 0.21901(18) 0.0151(6) Uani 1 1 d . . .
C28 C 0.2723(3) 0.2680(2) 0.47894(18) 0.0186(6) Uani 1 1 d . . .
C56 C 0.1269(2) -0.1090(2) 0.14412(19) 0.0202(7) Uani 1 1 d . . .
C59 C 0.2243(2) -0.0141(2) 0.4759(2) 0.0195(7) Uani 1 1 d . . .
C101 C 0.3901(2) 0.5649(2) 0.8311(2) 0.0191(7) Uani 1 1 d . . .
C129 C 0.2579(3) 0.7974(2) 0.8583(2) 0.0221(7) Uani 1 1 d . . .
C118 C -0.0957(2) 0.5563(2) 0.8040(2) 0.0198(7) Uani 1 1 d . . .
C132 C 0.1445(3) 0.7415(2) 0.95817(19) 0.0213(7) Uani 1 1 d . . .
C109 C -0.0975(2) 0.5524(2) 0.7285(2) 0.0199(7) Uani 1 1 d . . .
C17 C 0.0587(2) -0.1264(2) 0.2559(2) 0.0214(7) Uani 1 1 d . . .
C18 C 0.0191(2) -0.0490(2) 0.2662(2) 0.0191(7) Uani 1 1 d . . .
C114 C 0.0998(3) 0.7608(2) 0.7763(2) 0.0199(7) Uani 1 1 d . . .
C68 C 0.4175(2) 0.3805(2) -0.0181(2) 0.0193(7) Uani 1 1 d . . .
H H 0.4116 0.4394 -0.0072 0.023 Uiso 1 1 calc R U .
C25 C 0.1163(2) 0.1532(2) 0.45347(19) 0.0179(6) Uani 1 1 d . . .
C123 C 0.2994(3) 0.7648(2) 0.7877(2) 0.0223(7) Uani 1 1 d . . .
C34 C 0.4522(2) 0.1530(3) 0.49256(19) 0.0230(7) Uani 1 1 d . . .
C122 C 0.2417(3) 0.7316(2) 0.7142(2) 0.0207(7) Uani 1 1 d . . .
C65 C 0.4379(2) 0.2003(2) -0.05161(19) 0.0208(7) Uani 1 1 d . . .
HA H 0.4443 0.1416 -0.0624 0.025 Uiso 1 1 calc R U .
C49 C 0.4245(2) -0.0350(2) 0.1940(2) 0.0208(7) Uani 1 1 d . . .
C115 C 0.0053(2) 0.7110(2) 0.7799(2) 0.0197(7) Uani 1 1 d . . .
C62 C 0.3339(2) 0.3017(2) 0.12819(19) 0.0175(6) Uani 1 1 d . . .
C125 C 0.3785(2) 0.6396(2) 0.7403(2) 0.0203(7) Uani 1 1 d . . .
C69 C 0.3867(2) 0.3342(2) 0.02873(19) 0.0183(6) Uani 1 1 d . . .
C113 C 0.1399(3) 0.7295(2) 0.7084(2) 0.0198(7) Uani 1 1 d . . .
C116 C 0.0068(3) 0.7148(2) 0.8589(2) 0.0200(7) Uani 1 1 d . . .
C13 C 0.3808(2) 0.0092(2) 0.15619(19) 0.0184(6) Uani 1 1 d . . .
C26 C 0.0484(2) 0.0986(2) 0.3805(2) 0.0187(7) Uani 1 1 d . . .
C96 C 0.0932(3) 0.6630(2) 0.97082(18) 0.0193(7) Uani 1 1 d . . .
C2 C 0.3226(2) 0.1379(2) 0.15492(18) 0.0152(6) Uani 1 1 d . . .
C107 C -0.0312(2) 0.4992(2) 0.61364(19) 0.0204(7) Uani 1 1 d . . .
C99 C 0.3234(2) 0.6180(2) 0.94549(19) 0.0199(7) Uani 1 1 d . . .
C144 C 0.2035(2) -0.0128(2) 0.68811(19) 0.0167(6) Uani 1 1 d . . .
H14G H 0.1543 -0.0431 0.7094 0.020 Uiso 1 1 calc R U .
H14H H 0.1718 0.0124 0.6571 0.020 Uiso 1 1 calc R U .
C42 C 0.4769(2) -0.0271(2) 0.3185(2) 0.0234(7) Uani 1 1 d . . .
C131 C 0.1024(3) 0.7675(2) 0.9037(2) 0.0210(7) Uani 1 1 d . . .
C27 C 0.0269(2) 0.0032(2) 0.3498(2) 0.0192(7) Uani 1 1 d . . .
C140 C 0.1407(2) 0.0232(2) 0.95036(19) 0.0188(6) Uani 1 1 d . . .
H140 H 0.1360 -0.0277 0.9621 0.023 Uiso 1 1 calc R U .
C97 C 0.1640(3) 0.6167(2) 0.98425(18) 0.0194(7) Uani 1 1 d . . .
C36 C 0.3016(3) 0.0696(2) 0.51681(19) 0.0204(7) Uani 1 1 d . . .
C43 C 0.4838(2) 0.0236(3) 0.3984(2) 0.0250(8) Uani 1 1 d . . .
C73 C 0.4197(3) 0.6776(2) 0.3185(2) 0.0239(7) Uani 1 1 d . . .
HB H 0.4370 0.6489 0.3523 0.029 Uiso 1 1 calc R U .
HC H 0.3865 0.7226 0.3466 0.029 Uiso 1 1 calc R U .
C53 C 0.1759(3) -0.1459(2) 0.3472(2) 0.0220(7) Uani 1 1 d . . .
C47 C 0.3991(3) -0.1108(2) 0.2777(2) 0.0239(7) Uani 1 1 d . . .
C45 C 0.3406(3) -0.0869(2) 0.4026(2) 0.0238(7) Uani 1 1 d . . .
C61 C 0.3032(2) 0.3048(2) 0.1946(2) 0.0189(6) Uani 1 1 d . . .
HD H 0.2843 0.3558 0.2262 0.023 Uiso 1 1 calc R U .
C66 C 0.4694(2) 0.2451(2) -0.09833(19) 0.0217(7) Uani 1 1 d . . .
HE H 0.4984 0.2170 -0.1406 0.026 Uiso 1 1 calc R U .
C33 C 0.5072(2) 0.1224(3) 0.4299(2) 0.0222(7) Uani 1 1 d . . .
C52 C 0.2310(3) -0.1767(2) 0.2849(2) 0.0228(7) Uani 1 1 d . . .
C67 C 0.4576(3) 0.3339(3) -0.0818(2) 0.0252(7) Uani 1 1 d . . .
HF H 0.4774 0.3621 -0.1150 0.030 Uiso 1 1 calc R U .
C70 C 0.3206(2) 0.4519(2) 0.1295(2) 0.0212(7) Uani 1 1 d . . .
HG H 0.2568 0.4398 0.1434 0.025 Uiso 1 1 calc R U .
HH H 0.3165 0.4762 0.0898 0.025 Uiso 1 1 calc R U .
C40 C 0.4919(2) 0.0195(3) 0.2662(2) 0.0220(7) Uani 1 1 d . . .
C44 C 0.4145(3) -0.0070(3) 0.4413(2) 0.0235(7) Uani 1 1 d . . .
C128 C 0.3020(3) 0.7708(2) 0.9155(2) 0.0232(7) Uani 1 1 d . . .
C110 C -0.0462(2) 0.6315(2) 0.7163(2) 0.0195(7) Uani 1 1 d . . .
C127 C 0.3706(2) 0.7215(2) 0.8798(2) 0.0226(7) Uani 1 1 d . . .
C100 C 0.3803(2) 0.6463(2) 0.8942(2) 0.0207(7) Uani 1 1 d . . .
C139 C 0.1876(2) 0.0280(2) 0.88877(19) 0.0172(6) Uani 1 1 d . . .
H139 H 0.2144 -0.0184 0.8596 0.021 Uiso 1 1 calc R U .
C119 C 0.1550(3) 0.5973(2) 0.60590(19) 0.0193(7) Uani 1 1 d . . .
C133 C 0.2472(3) 0.7439(2) 0.96451(19) 0.0231(7) Uani 1 1 d . . .
C108 C -0.0877(2) 0.4706(2) 0.6652(2) 0.0201(7) Uani 1 1 d . . .
C126 C 0.3692(2) 0.7180(2) 0.8011(2) 0.0218(7) Uani 1 1 d . . .
C16 C 0.1117(3) -0.1560(2) 0.1954(2) 0.0223(7) Uani 1 1 d . . .
C46 C 0.3328(3) -0.1402(2) 0.3187(2) 0.0239(7) Uani 1 1 d . . .
C11 C 0.4682(2) 0.1589(2) 0.2553(2) 0.0184(6) Uani 1 1 d . . .
C71 C 0.3922(2) 0.5247(2) 0.2023(2) 0.0222(7) Uani 1 1 d . . .
HI H 0.4065 0.4970 0.2378 0.027 Uiso 1 1 calc R U .
HJ H 0.4523 0.5465 0.1866 0.027 Uiso 1 1 calc R U .
C147 C 0.6113(3) 0.4813(2) 0.5764(2) 0.0246(7) Uani 1 1 d . . .
C72 C 0.3524(3) 0.6058(2) 0.2451(2) 0.0261(7) Uani 1 1 d . . .
HK H 0.3396 0.6341 0.2097 0.031 Uiso 1 1 calc R U .
HL H 0.2911 0.5833 0.2590 0.031 Uiso 1 1 calc R U .
S3 S 0.4118(3) 0.9859(4) 0.9494(4) 0.204(2) Uani 1 1 d . . .
C148 C 0.5000 1.0000 1.0000 0.102(4) Uani 1 2 d S . P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Br Br -0.6763 1.2805 '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
_geom_angle_site_symmetry_3
C135 N4 C138 109.4(2) .
C135 N4 C143 126.4(3) .
C138 N4 C143 124.1(3) .
C136 N3 C75 118.6(3) .
C63 N1 C2 118.6(3) .
C62 N2 C69 108.9(3) .
C62 N2 C70 123.8(3) .
C69 N2 C70 127.3(3) .
C88 C87 C76 121.0(3) .
C88 C87 C86 120.3(3) .
C76 C87 C86 108.1(3) .
C79 C78 C92 120.3(3) .
C79 C78 C77 120.2(3) .
C92 C78 C77 107.4(3) .
C84 C85 C86 119.7(3) .
C84 C85 C74 125.0(3) .
C86 C85 C74 109.7(3) .
N3 C136 C137 127.2(3) .
N3 C136 C135 127.0(3) .
C137 C136 C135 105.8(3) .
N1 C63 C64 127.8(3) .
N1 C63 C62 126.8(3) .
C64 C63 C62 105.4(3) .
C78 C79 C80 120.1(3) .
C78 C79 C75 124.7(3) .
C80 C79 C75 110.0(3) .
C93 C92 C78 120.2(3) .
C93 C92 C91 120.0(3) .
C78 C92 C91 108.5(3) .
C103 C86 C85 120.8(3) .
C103 C86 C87 119.9(3) .
C85 C86 C87 108.6(3) .
C77 C76 C87 119.0(3) .
C77 C76 C74 125.1(3) .
C87 C76 C74 110.3(3) .
C134 C135 N4 131.4(3) .
C134 C135 C136 121.3(3) .
N4 C135 C136 107.4(3) .
C86 C103 C102 119.6(3) .
C86 C103 C104 119.8(3) .
C102 C103 C104 108.3(3) .
C87 C88 C89 120.0(3) .
C87 C88 C105 119.9(3) .
C89 C88 C105 108.2(3) .
C22 C21 C19 120.0(3) .
C22 C21 C5 120.5(3) .
C19 C21 C5 108.3(3) .
C134 C74 C76 107.3(2) .
C134 C74 C85 107.6(2) .
C76 C74 C85 99.3(2) .
C134 C74 C75 114.2(2) .
C76 C74 C75 113.6(2) .
C85 C74 C75 113.5(2) .
C85 C84 C101 120.2(3) .
C85 C84 C83 120.2(3) .
C101 C84 C83 107.3(3) .
C76 C77 C90 120.7(3) .
C76 C77 C78 119.9(3) .
C90 C77 C78 107.5(3) .
C6 C5 C21 120.3(3) .
C6 C5 C4 119.6(3) .
C21 C5 C4 107.6(3) .
C8 C29 C30 119.7(3) .
C8 C29 C28 119.9(3) .
C30 C29 C28 107.8(3) .
C146 C145 C144 110.1(3) .
C146 C145 H14A 109.6 .
C144 C145 H14A 109.6 .
C146 C145 H14B 109.6 .
C144 C145 H14B 109.6 .
H14A C145 H14B 108.1 .
C90 C89 C88 118.7(3) .
C90 C89 C106 120.4(3) .
C88 C89 C106 108.1(3) .
C48 C50 C51 120.0(3) .
C48 C50 C15 119.7(3) .
C51 C50 C15 108.1(3) .
C92 C93 C94 119.7(3) .
C92 C93 C118 119.6(3) .
C94 C93 C118 108.0(3) .
C83 C82 C81 119.3(3) .
C83 C82 C75 125.1(3) .
C81 C82 C75 109.6(3) .
N4 C143 C144 112.0(3) .
N4 C143 H14C 109.2 .
C144 C143 H14C 109.2 .
N4 C143 H14D 109.2 .
C144 C143 H14D 109.2 .
H14C C143 H14D 107.9 .
C9 C10 C31 120.8(3) .
C9 C10 C11 119.8(3) .
C31 C10 C11 107.1(3) .
C37 C38 C28 119.9(3) .
C37 C38 C39 120.2(3) .
C28 C38 C39 108.0(3) .
C137 C142 C141 118.4(3) .
C137 C142 H142 120.8 .
C141 C142 H142 120.8 .
C82 C83 C99 120.8(3) .
C82 C83 C84 120.1(3) .
C99 C83 C84 107.5(3) .
C142 C141 C140 120.1(3) .
C142 C141 H141 120.0 .
C140 C141 H141 120.0 .
C15 C14 C3 121.0(3) .
C15 C14 C13 119.9(3) .
C3 C14 C13 108.2(3) .
C18 C19 C21 120.5(3) .
C18 C19 C55 119.7(3) .
C21 C19 C55 108.3(3) .
C3 C4 C55 121.2(3) .
C3 C4 C5 120.8(3) .
C55 C4 C5 107.2(3) .
C142 C137 C138 121.3(3) .
C142 C137 C136 131.3(3) .
C138 C137 C136 107.2(3) .
C56 C55 C4 120.3(3) .
C56 C55 C19 120.1(3) .
C4 C55 C19 108.6(3) .
C108 C91 C92 120.5(3) .
C108 C91 C90 120.2(3) .
C92 C91 C90 108.1(3) .
C5 C6 C7 119.7(3) .
C5 C6 C1 124.8(3) .
C7 C6 C1 110.3(3) .
C65 C64 C69 120.8(3) .
C65 C64 C63 132.7(3) .
C69 C64 C63 106.4(3) .
C50 C48 C49 120.6(3) .
C50 C48 C47 119.5(3) .
C49 C48 C47 107.7(3) .
C23 C7 C6 121.3(3) .
C23 C7 C8 119.9(3) .
C6 C7 C8 108.2(3) .
C96 C95 C94 120.0(3) .
C96 C95 C117 120.1(3) .
C94 C95 C117 107.8(3) .
C139 C138 N4 129.0(3) .
C139 C138 C137 120.9(3) .
N4 C138 C137 110.1(3) .
C89 C90 C77 120.5(3) .
C89 C90 C91 119.7(3) .
C77 C90 C91 108.4(3) .
C80 C94 C93 119.2(3) .
C80 C94 C95 119.7(3) .
C93 C94 C95 108.3(3) .
C99 C98 C97 119.6(3) .
C99 C98 C133 119.8(3) .
C97 C98 C133 108.3(3) .
C14 C15 C56 119.8(3) .
C14 C15 C50 120.0(3) .
C56 C15 C50 108.3(3) .
C10 C9 C8 119.4(3) .
C10 C9 C1 125.0(3) .
C8 C9 C1 110.0(3) .
C105 C104 C124 120.1(3) .
C105 C104 C103 120.2(3) .
C124 C104 C103 107.7(3) .
C94 C80 C79 120.6(3) .
C94 C80 C81 120.0(3) .
C79 C80 C81 108.8(3) .
C52 C51 C50 120.3(3) .
C52 C51 C16 120.1(3) .
C50 C51 C16 107.4(3) .
C119 C120 C105 119.7(3) .
C119 C120 C106 120.3(3) .
C105 C120 C106 107.9(3) .
C33 C32 C31 120.9(3) .
C33 C32 C41 119.8(3) .
C31 C32 C41 108.0(3) .
C4 C3 C14 118.7(3) .
C4 C3 C2 124.7(3) .
C14 C3 C2 110.2(3) .
C31 C30 C29 119.2(3) .
C31 C30 C39 119.7(3) .
C29 C30 C39 108.5(3) .
C38 C37 C20 120.3(3) .
C38 C37 C36 119.7(3) .
C20 C37 C36 107.5(3) .
C104 C105 C120 120.5(3) .
C104 C105 C88 119.9(3) .
C120 C105 C88 107.9(3) .
C121 C124 C125 120.3(3) .
C121 C124 C104 119.5(3) .
C125 C124 C104 107.9(3) .
C36 C35 C34 120.7(3) .
C36 C35 C44 120.4(3) .
C34 C35 C44 107.2(3) .
C28 C24 C25 120.4(3) .
C28 C24 C23 120.1(3) .
C25 C24 C23 107.9(3) .
C40 C41 C11 120.5(3) .
C40 C41 C32 120.1(3) .
C11 C41 C32 108.2(3) .
C57 C58 C54 120.0(3) .
C57 C58 C27 119.6(3) .
C54 C58 C27 108.4(3) .
C97 C81 C80 120.3(3) .
C97 C81 C82 121.0(3) .
C80 C81 C82 108.2(3) .
C30 C31 C10 120.0(3) .
C30 C31 C32 119.7(3) .
C10 C31 C32 108.8(3) .
C21 C22 C23 119.2(3) .
C21 C22 C26 120.0(3) .
C23 C22 C26 107.9(3) .
C58 C57 C59 119.8(3) .
C58 C57 C20 120.2(3) .
C59 C57 C20 107.8(3) .
C7 C23 C22 119.0(3) .
C7 C23 C24 119.7(3) .
C22 C23 C24 108.2(3) .
C11 C12 C13 120.1(3) .
C11 C12 C2 124.8(3) .
C13 C12 C2 110.0(3) .
C135 C134 C74 120.5(3) .
C135 C134 H134 119.7 .
C74 C134 H134 119.7 .
C25 C20 C57 119.8(3) .
C25 C20 C37 119.7(3) .
C57 C20 C37 108.4(3) .
C34 C39 C30 120.3(3) .
C34 C39 C38 119.9(3) .
C30 C39 C38 107.5(3) .
C111 C112 C113 120.3(3) .
C111 C112 C119 119.8(3) .
C113 C112 C119 107.6(3) .
C29 C8 C9 120.8(3) .
C29 C8 C7 120.3(3) .
C9 C8 C7 108.5(3) .
C124 C121 C119 120.0(3) .
C124 C121 C122 119.4(3) .
C119 C121 C122 108.6(3) .
C101 C102 C103 119.4(3) .
C101 C102 C125 120.1(3) .
C103 C102 C125 108.0(3) .
C129 C130 C114 119.9(3) .
C129 C130 C131 120.2(3) .
C114 C130 C131 107.7(3) .
C59 C60 C53 120.7(3) .
C59 C60 C45 120.2(3) .
C53 C60 C45 107.7(3) .
C116 C117 C118 120.0(3) .
C116 C117 C95 120.1(3) .
C118 C117 C95 107.9(3) .
C107 C106 C120 119.8(3) .
C107 C106 C89 119.9(3) .
C120 C106 C89 107.9(3) .
C112 C111 C107 120.6(3) .
C112 C111 C110 119.6(3) .
C107 C111 C110 107.9(3) .
N3 C75 C79 104.1(2) .
N3 C75 C82 105.7(2) .
C79 C75 C82 99.4(2) .
N3 C75 C74 118.2(2) .
C79 C75 C74 113.7(2) .
C82 C75 C74 113.6(2) .
C145 C146 Br2 111.0(2) .
C145 C146 H14E 109.4 .
Br2 C146 H14E 109.4 .
C145 C146 H14F 109.4 .
Br2 C146 H14F 109.4 .
H14E C146 H14F 108.0 .
C53 C54 C58 120.3(3) .
C53 C54 C17 120.1(3) .
C58 C54 C17 107.9(3) .
C61 C1 C6 106.5(2) .
C61 C1 C9 107.3(2) .
C6 C1 C9 99.1(2) .
C61 C1 C2 114.4(3) .
C6 C1 C2 114.8(3) .
C9 C1 C2 113.4(2) .
C24 C28 C38 120.0(3) .
C24 C28 C29 120.0(3) .
C38 C28 C29 108.2(3) .
C55 C56 C15 119.0(3) .
C55 C56 C16 120.5(3) .
C15 C56 C16 107.8(3) .
C60 C59 C57 119.9(3) .
C60 C59 C36 119.9(3) .
C57 C59 C36 108.1(3) .
C102 C101 C100 120.0(3) .
C102 C101 C84 120.3(3) .
C100 C101 C84 108.3(3) .
C130 C129 C123 120.1(3) .
C130 C129 C128 119.9(3) .
C123 C129 C128 108.3(3) .
C109 C118 C117 120.0(3) .
C109 C118 C93 120.2(3) .
C117 C118 C93 108.1(3) .
C131 C132 C96 120.7(3) .
C131 C132 C133 120.0(3) .
C96 C132 C133 107.9(3) .
C118 C109 C110 120.0(3) .
C118 C109 C108 120.1(3) .
C110 C109 C108 107.9(3) .
C16 C17 C54 120.1(3) .
C16 C17 C18 119.8(3) .
C54 C17 C18 108.1(3) .
C19 C18 C27 119.6(3) .
C19 C18 C17 120.2(3) .
C27 C18 C17 107.7(3) .
C113 C114 C115 120.1(3) .
C113 C114 C130 119.9(3) .
C115 C114 C130 108.3(3) .
C67 C68 C69 116.4(3) .
C67 C68 H 121.8 .
C69 C68 H 121.8 .
C20 C25 C24 119.7(3) .
C20 C25 C26 120.2(3) .
C24 C25 C26 107.8(3) .
C122 C123 C126 120.0(3) .
C122 C123 C129 120.1(3) .
C126 C123 C129 107.9(3) .
C39 C34 C35 119.7(3) .
C39 C34 C33 120.0(3) .
C35 C34 C33 108.4(3) .
C123 C122 C121 120.4(3) .
C123 C122 C113 119.8(3) .
C121 C122 C113 107.6(3) .
C66 C65 C64 118.5(3) .
C66 C65 HA 120.8 .
C64 C65 HA 120.8 .
C13 C49 C40 118.9(3) .
C13 C49 C48 119.6(3) .
C40 C49 C48 108.6(3) .
C110 C115 C114 120.4(3) .
C110 C115 C116 119.6(3) .
C114 C115 C116 107.9(3) .
C61 C62 N2 130.2(3) .
C61 C62 C63 121.4(3) .
N2 C62 C63 108.4(3) .
C126 C125 C124 119.9(3) .
C126 C125 C102 119.9(3) .
C124 C125 C102 108.1(3) .
N2 C69 C68 127.6(3) .
N2 C69 C64 110.7(3) .
C68 C69 C64 121.7(3) .
C114 C113 C122 120.1(3) .
C114 C113 C112 119.7(3) .
C122 C113 C112 108.3(3) .
C117 C116 C131 120.1(3) .
C117 C116 C115 120.2(3) .
C131 C116 C115 107.8(3) .
C49 C13 C12 121.0(3) .
C49 C13 C14 120.2(3) .
C12 C13 C14 108.4(3) .
C27 C26 C22 119.7(3) .
C27 C26 C25 119.8(3) .
C22 C26 C25 108.2(3) .
C95 C96 C132 119.5(3) .
C95 C96 C97 120.5(3) .
C132 C96 C97 107.6(3) .
N1 C2 C12 103.1(2) .
N1 C2 C3 108.0(2) .
C12 C2 C3 99.0(2) .
N1 C2 C1 118.0(2) .
C12 C2 C1 113.8(3) .
C3 C2 C1 112.9(2) .
C106 C107 C111 119.7(3) .
C106 C107 C108 119.6(3) .
C111 C107 C108 108.3(3) .
C98 C99 C100 119.8(3) .
C98 C99 C83 120.1(3) .
C100 C99 C83 108.5(3) .
C145 C144 C143 112.5(2) .
C145 C144 H14G 109.1 .
C143 C144 H14G 109.1 .
C145 C144 H14H 109.1 .
C143 C144 H14H 109.1 .
H14G C144 H14H 107.8 .
C43 C42 C47 119.8(3) .
C43 C42 C40 119.9(3) .
C47 C42 C40 107.7(3) .
C132 C131 C116 119.5(3) .
C132 C131 C130 119.9(3) .
C116 C131 C130 108.2(3) .
C26 C27 C58 120.5(3) .
C26 C27 C18 120.1(3) .
C58 C27 C18 107.9(3) .
C139 C140 C141 121.9(3) .
C139 C140 H140 119.0 .
C141 C140 H140 119.0 .
C81 C97 C98 119.3(3) .
C81 C97 C96 119.4(3) .
C98 C97 C96 108.5(3) .
C35 C36 C59 119.7(3) .
C35 C36 C37 119.8(3) .
C59 C36 C37 108.2(3) .
C42 C43 C33 120.3(3) .
C42 C43 C44 120.4(3) .
C33 C43 C44 107.8(3) .
C72 C73 Br1 111.4(3) .
C72 C73 HB 109.4 .
Br1 C73 HB 109.4 .
C72 C73 HC 109.4 .
Br1 C73 HC 109.4 .
HB C73 HC 108.0 .
C54 C53 C60 119.4(3) .
C54 C53 C52 120.1(3) .
C60 C53 C52 108.3(3) .
C46 C47 C42 119.9(3) .
C46 C47 C48 120.3(3) .
C42 C47 C48 107.9(3) .
C44 C45 C60 120.0(3) .
C44 C45 C46 120.0(3) .
C60 C45 C46 108.1(3) .
C62 C61 C1 120.5(3) .
C62 C61 HD 119.8 .
C1 C61 HD 119.8 .
C65 C66 C67 120.0(3) .
C65 C66 HE 120.0 .
C67 C66 HE 120.0 .
C32 C33 C43 120.1(3) .
C32 C33 C34 119.3(3) .
C43 C33 C34 108.0(3) .
C51 C52 C46 119.5(3) .
C51 C52 C53 119.9(3) .
C46 C52 C53 108.1(3) .
C68 C67 C66 122.6(3) .
C68 C67 HF 118.7 .
C66 C67 HF 118.7 .
N2 C70 C71 113.6(3) .
N2 C70 HG 108.8 .
C71 C70 HG 108.8 .
N2 C70 HH 108.8 .
C71 C70 HH 108.8 .
HG C70 HH 107.7 .
C41 C40 C49 119.6(3) .
C41 C40 C42 119.8(3) .
C49 C40 C42 108.1(3) .
C45 C44 C43 119.9(3) .
C45 C44 C35 119.8(3) .
C43 C44 C35 108.6(3) .
C133 C128 C127 120.2(3) .
C133 C128 C129 120.3(3) .
C127 C128 C129 107.6(3) .
C115 C110 C109 120.2(3) .
C115 C110 C111 119.9(3) .
C109 C110 C111 107.9(3) .
C100 C127 C128 119.7(3) .
C100 C127 C126 119.9(3) .
C128 C127 C126 108.1(3) .
C127 C100 C99 120.3(3) .
C127 C100 C101 120.1(3) .
C99 C100 C101 108.3(3) .
C138 C139 C140 117.4(3) .
C138 C139 H139 121.3 .
C140 C139 H139 121.3 .
C120 C119 C121 120.3(3) .
C120 C119 C112 119.8(3) .
C121 C119 C112 107.8(3) .
C128 C133 C98 120.2(3) .
C128 C133 C132 119.8(3) .
C98 C133 C132 107.7(3) .
C91 C108 C107 120.3(3) .
C91 C108 C109 119.6(3) .
C107 C108 C109 108.1(3) .
C125 C126 C123 120.0(3) .
C125 C126 C127 120.0(3) .
C123 C126 C127 108.1(3) .
C17 C16 C56 119.7(3) .
C17 C16 C51 119.7(3) .
C56 C16 C51 108.3(3) .
C47 C46 C52 120.4(3) .
C47 C46 C45 120.0(3) .
C52 C46 C45 107.7(3) .
C12 C11 C41 119.9(3) .
C12 C11 C10 120.2(3) .
C41 C11 C10 107.9(3) .
C72 C71 C70 112.1(3) .
C72 C71 HI 109.2 .
C70 C71 HI 109.2 .
C72 C71 HJ 109.2 .
C70 C71 HJ 109.2 .
HI C71 HJ 107.9 .
S1 C147 S2 179.7(3) .
C73 C72 C71 113.6(3) .
C73 C72 HK 108.8 .
C71 C72 HK 108.8 .
C73 C72 HL 108.8 .
C71 C72 HL 108.8 .
HK C72 HL 107.7 .
S3 C148 S3 180.0(5) 2_677
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br2 C146 1.961(3) .
Br1 C73 1.947(3) .
S1 C147 1.530(4) .
S2 C147 1.546(4) .
N4 C135 1.394(4) .
N4 C138 1.398(4) .
N4 C143 1.451(4) .
N3 C136 1.276(4) .
N3 C75 1.486(4) .
N1 C63 1.278(4) .
N1 C2 1.498(4) .
N2 C62 1.387(4) .
N2 C69 1.392(4) .
N2 C70 1.445(4) .
C87 C88 1.392(5) .
C87 C76 1.435(4) .
C87 C86 1.445(5) .
C78 C79 1.371(5) .
C78 C92 1.444(4) .
C78 C77 1.479(4) .
C85 C84 1.365(5) .
C85 C86 1.437(4) .
C85 C74 1.543(4) .
C136 C137 1.457(4) .
C136 C135 1.483(4) .
C63 C64 1.471(4) .
C63 C62 1.471(5) .
C79 C80 1.429(4) .
C79 C75 1.537(4) .
C92 C93 1.393(5) .
C92 C91 1.447(5) .
C86 C103 1.394(4) .
C76 C77 1.367(5) .
C76 C74 1.540(4) .
C135 C134 1.330(4) .
C103 C102 1.437(5) .
C103 C104 1.454(5) .
C88 C89 1.435(5) .
C88 C105 1.451(5) .
C21 C22 1.393(5) .
C21 C19 1.434(5) .
C21 C5 1.449(4) .
C74 C134 1.528(4) .
C74 C75 1.614(4) .
C84 C101 1.452(4) .
C84 C83 1.478(5) .
C77 C90 1.443(5) .
C5 C6 1.362(5) .
C5 C4 1.476(5) .
C29 C8 1.394(5) .
C29 C30 1.443(5) .
C29 C28 1.446(5) .
C145 C146 1.518(4) .
C145 C144 1.520(4) .
C145 H14A 0.9700 .
C145 H14B 0.9700 .
C89 C90 1.392(5) .
C89 C106 1.448(5) .
C50 C48 1.394(5) .
C50 C51 1.444(5) .
C50 C15 1.449(5) .
C93 C94 1.439(5) .
C93 C118 1.453(5) .
C82 C83 1.364(5) .
C82 C81 1.443(4) .
C82 C75 1.544(4) .
C143 C144 1.532(4) .
C143 H14C 0.9700 .
C143 H14D 0.9700 .
C10 C9 1.371(5) .
C10 C31 1.443(5) .
C10 C11 1.476(5) .
C38 C37 1.395(5) .
C38 C28 1.446(5) .
C38 C39 1.452(5) .
C142 C137 1.384(4) .
C142 C141 1.388(4) .
C142 H142 0.9300 .
C83 C99 1.448(4) .
C141 C140 1.401(5) .
C141 H141 0.9300 .
C14 C15 1.400(5) .
C14 C3 1.429(4) .
C14 C13 1.450(5) .
C19 C18 1.392(5) .
C19 C55 1.451(5) .
C4 C3 1.375(5) .
C4 C55 1.437(5) .
C137 C138 1.405(4) .
C55 C56 1.392(5) .
C91 C108 1.388(5) .
C91 C90 1.452(5) .
C6 C7 1.435(5) .
C6 C1 1.536(4) .
C64 C65 1.399(5) .
C64 C69 1.408(5) .
C48 C49 1.448(5) .
C48 C47 1.455(5) .
C7 C23 1.398(5) .
C7 C8 1.442(5) .
C95 C96 1.386(5) .
C95 C94 1.452(5) .
C95 C117 1.452(5) .
C138 C139 1.384(4) .
C94 C80 1.406(4) .
C98 C99 1.398(5) .
C98 C97 1.434(5) .
C98 C133 1.446(5) .
C15 C56 1.437(5) .
C9 C8 1.433(5) .
C9 C1 1.545(4) .
C104 C105 1.389(5) .
C104 C124 1.450(5) .
C80 C81 1.440(5) .
C51 C52 1.400(5) .
C51 C16 1.453(5) .
C120 C119 1.392(5) .
C120 C105 1.444(5) .
C120 C106 1.447(5) .
C32 C33 1.391(5) .
C32 C31 1.445(5) .
C32 C41 1.453(5) .
C3 C2 1.547(4) .
C30 C31 1.396(5) .
C30 C39 1.449(5) .
C37 C20 1.450(5) .
C37 C36 1.453(5) .
C124 C121 1.401(5) .
C124 C125 1.447(5) .
C35 C36 1.386(5) .
C35 C34 1.447(5) .
C35 C44 1.453(5) .
C24 C28 1.391(5) .
C24 C25 1.450(5) .
C24 C23 1.453(5) .
C41 C40 1.392(5) .
C41 C11 1.441(5) .
C58 C57 1.401(5) .
C58 C54 1.443(5) .
C58 C27 1.448(5) .
C81 C97 1.401(5) .
C22 C23 1.445(5) .
C22 C26 1.450(5) .
C57 C59 1.448(5) .
C57 C20 1.450(5) .
C12 C11 1.360(5) .
C12 C13 1.432(5) .
C12 C2 1.542(4) .
C134 H134 0.9300 .
C20 C25 1.398(5) .
C39 C34 1.392(5) .
C112 C111 1.386(5) .
C112 C113 1.453(5) .
C112 C119 1.455(5) .
C121 C119 1.445(5) .
C121 C122 1.446(5) .
C102 C101 1.390(5) .
C102 C125 1.450(4) .
C130 C129 1.389(5) .
C130 C114 1.450(5) .
C130 C131 1.450(5) .
C60 C59 1.389(5) .
C60 C53 1.447(5) .
C60 C45 1.448(5) .
C117 C116 1.385(5) .
C117 C118 1.446(5) .
C106 C107 1.401(5) .
C111 C107 1.442(5) .
C111 C110 1.462(5) .
C146 H14E 0.9700 .
C146 H14F 0.9700 .
C54 C53 1.396(5) .
C54 C17 1.450(5) .
C1 C61 1.522(4) .
C1 C2 1.604(4) .
C56 C16 1.444(5) .
C59 C36 1.449(5) .
C101 C100 1.448(5) .
C129 C123 1.450(5) .
C129 C128 1.454(5) .
C118 C109 1.388(5) .
C132 C131 1.393(5) .
C132 C96 1.446(5) .
C132 C133 1.461(5) .
C109 C110 1.449(5) .
C109 C108 1.453(5) .
C17 C16 1.401(5) .
C17 C18 1.453(5) .
C18 C27 1.451(5) .
C114 C113 1.396(5) .
C114 C115 1.442(5) .
C68 C67 1.391(5) .
C68 C69 1.399(4) .
C68 H 0.9300 .
C25 C26 1.450(5) .
C123 C122 1.392(5) .
C123 C126 1.448(5) .
C34 C33 1.452(5) .
C122 C113 1.449(5) .
C65 C66 1.382(5) .
C65 HA 0.9300 .
C49 C13 1.394(5) .
C49 C40 1.437(5) .
C115 C110 1.386(5) .
C115 C116 1.455(5) .
C62 C61 1.337(5) .
C125 C126 1.393(5) .
C116 C131 1.445(5) .
C26 C27 1.393(5) .
C96 C97 1.455(5) .
C107 C108 1.450(5) .
C99 C100 1.446(5) .
C144 H14G 0.9700 .
C144 H14H 0.9700 .
C42 C43 1.389(6) .
C42 C47 1.453(5) .
C42 C40 1.454(5) .
C140 C139 1.396(5) .
C140 H140 0.9300 .
C43 C33 1.443(5) .
C43 C44 1.446(5) .
C73 C72 1.508(5) .
C73 HB 0.9700 .
C73 HC 0.9700 .
C53 C52 1.449(5) .
C47 C46 1.384(5) .
C45 C44 1.383(5) .
C45 C46 1.459(5) .
C61 HD 0.9300 .
C66 C67 1.418(5) .
C66 HE 0.9300 .
C52 C46 1.443(5) .
C67 HF 0.9300 .
C70 C71 1.532(5) .
C70 HG 0.9700 .
C70 HH 0.9700 .
C128 C133 1.385(5) .
C128 C127 1.451(5) .
C127 C100 1.388(5) .
C127 C126 1.452(5) .
C139 H139 0.9300 .
C71 C72 1.523(5) .
C71 HI 0.9700 .
C71 HJ 0.9700 .
C72 HK 0.9700 .
C72 HL 0.9700 .
S3 C148 1.442(5) .
C148 S3 1.442(5) 2_677
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
C75 N3 C136 C137 -175.2(3)
C75 N3 C136 C135 3.1(5)
C2 N1 C63 C64 175.3(3)
C2 N1 C63 C62 -6.4(5)
C92 C78 C79 C80 -0.7(4)
C77 C78 C79 C80 137.2(3)
C92 C78 C79 C75 -152.7(3)
C77 C78 C79 C75 -14.8(4)
C79 C78 C92 C93 -1.1(4)
C77 C78 C92 C93 -143.6(3)
C79 C78 C92 C91 142.4(3)
C77 C78 C92 C91 -0.1(3)
C84 C85 C86 C103 2.5(4)
C74 C85 C86 C103 157.4(3)
C84 C85 C86 C87 -141.9(3)
C74 C85 C86 C87 12.9(3)
C88 C87 C86 C103 -0.1(4)
C76 C87 C86 C103 -145.1(3)
C88 C87 C86 C85 144.7(3)
C76 C87 C86 C85 -0.2(3)
C88 C87 C76 C77 -2.4(4)
C86 C87 C76 C77 142.2(3)
C88 C87 C76 C74 -157.3(3)
C86 C87 C76 C74 -12.6(3)
C138 N4 C135 C134 -174.2(3)
C143 N4 C135 C134 2.4(5)
C138 N4 C135 C136 4.6(3)
C143 N4 C135 C136 -178.8(3)
N3 C136 C135 C134 -3.6(5)
C137 C136 C135 C134 175.0(3)
N3 C136 C135 N4 177.4(3)
C137 C136 C135 N4 -4.0(3)
C85 C86 C103 C102 -2.0(4)
C87 C86 C103 C102 138.5(3)
C85 C86 C103 C104 -139.9(3)
C87 C86 C103 C104 0.6(4)
C76 C87 C88 C89 1.6(4)
C86 C87 C88 C89 -138.9(3)
C76 C87 C88 C105 139.9(3)
C86 C87 C88 C105 -0.6(4)
C77 C76 C74 C134 114.1(3)
C87 C76 C74 C134 -92.9(3)
C77 C76 C74 C85 -134.1(3)
C87 C76 C74 C85 18.9(3)
C77 C76 C74 C75 -13.2(4)
C87 C76 C74 C75 139.8(3)
C84 C85 C74 C134 -114.1(3)
C86 C85 C74 C134 92.7(3)
C84 C85 C74 C76 134.3(3)
C86 C85 C74 C76 -18.9(3)
C84 C85 C74 C75 13.4(4)
C86 C85 C74 C75 -139.9(3)
C86 C85 C84 C101 -1.0(4)
C74 C85 C84 C101 -151.7(3)
C86 C85 C84 C83 136.5(3)
C74 C85 C84 C83 -14.2(4)
C87 C76 C77 C90 1.3(4)
C74 C76 C77 C90 152.1(3)
C87 C76 C77 C78 -136.9(3)
C74 C76 C77 C78 13.9(4)
C79 C78 C77 C76 0.5(4)
C92 C78 C77 C76 143.1(3)
C79 C78 C77 C90 -142.6(3)
C92 C78 C77 C90 0.0(3)
C22 C21 C5 C6 1.4(5)
C19 C21 C5 C6 -142.4(3)
C22 C21 C5 C4 143.0(3)
C19 C21 C5 C4 -0.7(3)
C87 C88 C89 C90 0.5(4)
C105 C88 C89 C90 -142.1(3)
C87 C88 C89 C106 142.3(3)
C105 C88 C89 C106 -0.4(3)
C78 C92 C93 C94 1.3(4)
C91 C92 C93 C94 -138.1(3)
C78 C92 C93 C118 138.4(3)
C91 C92 C93 C118 -1.0(4)
C135 N4 C143 C144 -93.9(4)
C138 N4 C143 C144 82.2(4)
C81 C82 C83 C99 1.6(4)
C75 C82 C83 C99 151.3(3)
C81 C82 C83 C84 -137.0(3)
C75 C82 C83 C84 12.7(4)
C85 C84 C83 C82 0.8(4)
C101 C84 C83 C82 143.1(3)
C85 C84 C83 C99 -142.7(3)
C101 C84 C83 C99 -0.4(3)
C137 C142 C141 C140 1.2(5)
C22 C21 C19 C18 -0.3(4)
C5 C21 C19 C18 143.7(3)
C22 C21 C19 C55 -143.6(3)
C5 C21 C19 C55 0.4(3)
C6 C5 C4 C3 -1.9(4)
C21 C5 C4 C3 -143.8(3)
C6 C5 C4 C55 142.7(3)
C21 C5 C4 C55 0.8(3)
C141 C142 C137 C138 -0.7(5)
C141 C142 C137 C136 175.1(3)
N3 C136 C137 C142 4.3(6)
C135 C136 C137 C142 -174.3(3)
N3 C136 C137 C138 -179.5(3)
C135 C136 C137 C138 1.9(3)
C3 C4 C55 C56 0.0(5)
C5 C4 C55 C56 -144.4(3)
C3 C4 C55 C19 143.9(3)
C5 C4 C55 C19 -0.6(3)
C18 C19 C55 C56 0.5(4)
C21 C19 C55 C56 144.1(3)
C18 C19 C55 C4 -143.5(3)
C21 C19 C55 C4 0.1(3)
C93 C92 C91 C108 0.1(5)
C78 C92 C91 C108 -143.5(3)
C93 C92 C91 C90 143.8(3)
C78 C92 C91 C90 0.2(3)
C21 C5 C6 C7 0.4(4)
C4 C5 C6 C7 -136.7(3)
C21 C5 C6 C1 152.3(3)
C4 C5 C6 C1 15.1(5)
N1 C63 C64 C65 -6.7(6)
C62 C63 C64 C65 174.7(3)
N1 C63 C64 C69 177.3(3)
C62 C63 C64 C69 -1.3(3)
C51 C50 C48 C49 -138.0(3)
C15 C50 C48 C49 -0.1(5)
C51 C50 C48 C47 -0.4(5)
C15 C50 C48 C47 137.5(3)
C5 C6 C7 C23 -2.1(4)
C1 C6 C7 C23 -157.7(3)
C5 C6 C7 C8 142.4(3)
C1 C6 C7 C8 -13.2(3)
C135 N4 C138 C139 174.2(3)
C143 N4 C138 C139 -2.5(5)
C135 N4 C138 C137 -3.5(3)
C143 N4 C138 C137 179.8(3)
C142 C137 C138 C139 -0.4(5)
C136 C137 C138 C139 -177.0(3)
C142 C137 C138 N4 177.5(3)
C136 C137 C138 N4 0.9(3)
C88 C89 C90 C77 -1.6(4)
C106 C89 C90 C77 -138.7(3)
C88 C89 C90 C91 137.7(3)
C106 C89 C90 C91 0.6(5)
C76 C77 C90 C89 0.7(5)
C78 C77 C90 C89 143.5(3)
C76 C77 C90 C91 -142.6(3)
C78 C77 C90 C91 0.1(3)
C108 C91 C90 C89 0.0(5)
C92 C91 C90 C89 -143.9(3)
C108 C91 C90 C77 143.7(3)
C92 C91 C90 C77 -0.2(3)
C92 C93 C94 C80 0.2(5)
C118 C93 C94 C80 -141.3(3)
C92 C93 C94 C95 141.8(3)
C118 C93 C94 C95 0.3(3)
C96 C95 C94 C80 -1.4(5)
C117 C95 C94 C80 141.1(3)
C96 C95 C94 C93 -142.7(3)
C117 C95 C94 C93 -0.2(3)
C3 C14 C15 C56 -1.9(5)
C13 C14 C15 C56 138.1(3)
C3 C14 C15 C50 -140.4(3)
C13 C14 C15 C50 -0.3(5)
C48 C50 C15 C14 -0.3(5)
C51 C50 C15 C14 142.1(3)
C48 C50 C15 C56 -143.0(3)
C51 C50 C15 C56 -0.6(4)
C31 C10 C9 C8 -0.7(4)
C11 C10 C9 C8 136.7(3)
C31 C10 C9 C1 -151.6(3)
C11 C10 C9 C1 -14.1(5)
C86 C103 C104 C105 -0.5(5)
C102 C103 C104 C105 -142.5(3)
C86 C103 C104 C124 142.0(3)
C102 C103 C104 C124 0.0(3)
C93 C94 C80 C79 -2.0(4)
C95 C94 C80 C79 -139.2(3)
C93 C94 C80 C81 138.6(3)
C95 C94 C80 C81 1.5(4)
C78 C79 C80 C94 2.3(4)
C75 C79 C80 C94 158.0(3)
C78 C79 C80 C81 -142.3(3)
C75 C79 C80 C81 13.4(3)
C48 C50 C51 C52 0.4(5)
C15 C50 C51 C52 -141.9(3)
C48 C50 C51 C16 142.8(3)
C15 C50 C51 C16 0.6(4)
C55 C4 C3 C14 -2.4(4)
C5 C4 C3 C14 137.3(3)
C55 C4 C3 C2 -151.5(3)
C5 C4 C3 C2 -11.8(5)
C15 C14 C3 C4 3.3(5)
C13 C14 C3 C4 -140.7(3)
C15 C14 C3 C2 156.6(3)
C13 C14 C3 C2 12.5(3)
C8 C29 C30 C31 0.3(5)
C28 C29 C30 C31 142.2(3)
C8 C29 C30 C39 -141.5(3)
C28 C29 C30 C39 0.4(4)
C28 C38 C37 C20 0.5(5)
C39 C38 C37 C20 -137.8(3)
C28 C38 C37 C36 137.7(3)
C39 C38 C37 C36 -0.6(5)
C124 C104 C105 C120 0.3(4)
C103 C104 C105 C120 138.3(3)
C124 C104 C105 C88 -138.1(3)
C103 C104 C105 C88 -0.2(5)
C119 C120 C105 C104 -0.4(4)
C106 C120 C105 C104 -143.0(3)
C119 C120 C105 C88 142.4(3)
C106 C120 C105 C88 -0.1(3)
C87 C88 C105 C104 0.7(4)
C89 C88 C105 C104 143.4(3)
C87 C88 C105 C120 -142.4(3)
C89 C88 C105 C120 0.3(3)
C105 C104 C124 C121 0.0(5)
C103 C104 C124 C121 -142.5(3)
C105 C104 C124 C125 142.4(3)
C103 C104 C124 C125 -0.2(3)
C33 C32 C41 C40 -0.1(5)
C31 C32 C41 C40 -143.9(3)
C33 C32 C41 C11 143.7(3)
C31 C32 C41 C11 -0.1(3)
C94 C80 C81 C97 -0.4(4)
C79 C80 C81 C97 144.3(3)
C94 C80 C81 C82 -145.3(3)
C79 C80 C81 C82 -0.6(3)
C83 C82 C81 C97 -3.1(4)
C75 C82 C81 C97 -157.0(3)
C83 C82 C81 C80 141.6(3)
C75 C82 C81 C80 -12.4(3)
C29 C30 C31 C10 1.4(5)
C39 C30 C31 C10 138.9(3)
C29 C30 C31 C32 -137.9(3)
C39 C30 C31 C32 -0.4(5)
C9 C10 C31 C30 -1.2(5)
C11 C10 C31 C30 -143.3(3)
C9 C10 C31 C32 142.0(3)
C11 C10 C31 C32 -0.1(3)
C33 C32 C31 C30 0.1(5)
C41 C32 C31 C30 143.5(3)
C33 C32 C31 C10 -143.2(3)
C41 C32 C31 C10 0.1(4)
C19 C21 C22 C23 138.1(3)
C5 C21 C22 C23 -1.5(4)
C19 C21 C22 C26 1.2(4)
C5 C21 C22 C26 -138.4(3)
C54 C58 C57 C59 0.4(4)
C27 C58 C57 C59 -137.9(3)
C54 C58 C57 C20 138.1(3)
C27 C58 C57 C20 -0.2(5)
C6 C7 C23 C22 1.9(4)
C8 C7 C23 C22 -138.6(3)
C6 C7 C23 C24 138.6(3)
C8 C7 C23 C24 -1.9(4)
C21 C22 C23 C7 -0.1(4)
C26 C22 C23 C7 141.4(3)
C21 C22 C23 C24 -141.3(3)
C26 C22 C23 C24 0.3(3)
C28 C24 C23 C7 1.9(5)
C25 C24 C23 C7 -141.4(3)
C28 C24 C23 C22 142.7(3)
C25 C24 C23 C22 -0.6(3)
N4 C135 C134 C74 179.8(3)
C136 C135 C134 C74 1.1(5)
C76 C74 C134 C135 -125.8(3)
C85 C74 C134 C135 128.1(3)
C75 C74 C134 C135 1.1(4)
C58 C57 C20 C25 0.3(5)
C59 C57 C20 C25 142.5(3)
C58 C57 C20 C37 -142.1(3)
C59 C57 C20 C37 0.0(3)
C38 C37 C20 C25 -0.7(5)
C36 C37 C20 C25 -142.5(3)
C38 C37 C20 C57 141.7(3)
C36 C37 C20 C57 -0.1(3)
C31 C30 C39 C34 0.1(5)
C29 C30 C39 C34 141.6(3)
C31 C30 C39 C38 -142.1(3)
C29 C30 C39 C38 -0.5(4)
C37 C38 C39 C34 0.7(5)
C28 C38 C39 C34 -141.9(3)
C37 C38 C39 C30 143.1(3)
C28 C38 C39 C30 0.4(4)
C30 C29 C8 C9 -2.3(4)
C28 C29 C8 C9 -139.6(3)
C30 C29 C8 C7 138.6(3)
C28 C29 C8 C7 1.2(4)
C10 C9 C8 C29 2.5(4)
C1 C9 C8 C29 157.3(3)
C10 C9 C8 C7 -142.4(3)
C1 C9 C8 C7 12.4(3)
C23 C7 C8 C29 0.4(4)
C6 C7 C8 C29 -144.7(3)
C23 C7 C8 C9 145.5(3)
C6 C7 C8 C9 0.4(3)
C125 C124 C121 C119 -138.0(3)
C104 C124 C121 C119 -0.3(5)
C125 C124 C121 C122 0.4(5)
C104 C124 C121 C122 138.1(3)
C86 C103 C102 C101 0.0(4)
C104 C103 C102 C101 142.2(3)
C86 C103 C102 C125 -141.9(3)
C104 C103 C102 C125 0.2(3)
C96 C95 C117 C116 0.0(4)
C94 C95 C117 C116 -142.5(3)
C96 C95 C117 C118 142.5(3)
C94 C95 C117 C118 0.0(3)
C119 C120 C106 C107 -0.4(5)
C105 C120 C106 C107 141.9(3)
C119 C120 C106 C89 -142.4(3)
C105 C120 C106 C89 -0.1(3)
C90 C89 C106 C107 -0.6(5)
C88 C89 C106 C107 -141.7(3)
C90 C89 C106 C120 141.3(3)
C88 C89 C106 C120 0.3(3)
C113 C112 C111 C107 -137.7(3)
C119 C112 C111 C107 -0.1(5)
C113 C112 C111 C110 0.6(4)
C119 C112 C111 C110 138.3(3)
C136 N3 C75 C79 126.6(3)
C136 N3 C75 C82 -129.2(3)
C136 N3 C75 C74 -0.6(4)
C78 C79 C75 N3 -116.1(3)
C80 C79 C75 N3 89.6(3)
C78 C79 C75 C82 135.0(3)
C80 C79 C75 C82 -19.4(3)
C78 C79 C75 C74 13.9(4)
C80 C79 C75 C74 -140.5(3)
C83 C82 C75 N3 119.2(3)
C81 C82 C75 N3 -88.7(3)
C83 C82 C75 C79 -133.2(3)
C81 C82 C75 C79 18.9(3)
C83 C82 C75 C74 -12.0(4)
C81 C82 C75 C74 140.1(3)
C134 C74 C75 N3 -1.5(4)
C76 C74 C75 N3 122.1(3)
C85 C74 C75 N3 -125.3(3)
C134 C74 C75 C79 -123.9(3)
C76 C74 C75 C79 -0.3(3)
C85 C74 C75 C79 112.2(3)
C134 C74 C75 C82 123.3(3)
C76 C74 C75 C82 -113.1(3)
C85 C74 C75 C82 -0.5(3)
C144 C145 C146 Br2 -179.3(2)
C57 C58 C54 C53 -0.1(5)
C27 C58 C54 C53 142.4(3)
C57 C58 C54 C17 -143.0(3)
C27 C58 C54 C17 -0.6(3)
C5 C6 C1 C61 113.7(3)
C7 C6 C1 C61 -92.2(3)
C5 C6 C1 C9 -135.0(3)
C7 C6 C1 C9 19.1(3)
C5 C6 C1 C2 -13.9(4)
C7 C6 C1 C2 140.2(3)
C10 C9 C1 C61 -115.0(3)
C8 C9 C1 C61 91.8(3)
C10 C9 C1 C6 134.4(3)
C8 C9 C1 C6 -18.8(3)
C10 C9 C1 C2 12.3(4)
C8 C9 C1 C2 -140.9(3)
C25 C24 C28 C38 -0.2(5)
C23 C24 C28 C38 -138.9(3)
C25 C24 C28 C29 138.4(3)
C23 C24 C28 C29 -0.3(5)
C37 C38 C28 C24 0.0(5)
C39 C38 C28 C24 142.8(3)
C37 C38 C28 C29 -143.0(3)
C39 C38 C28 C29 -0.2(3)
C8 C29 C28 C24 -1.3(5)
C30 C29 C28 C24 -143.1(3)
C8 C29 C28 C38 141.6(3)
C30 C29 C28 C38 -0.2(3)
C4 C55 C56 C15 1.5(5)
C19 C55 C56 C15 -138.3(3)
C4 C55 C56 C16 138.5(3)
C19 C55 C56 C16 -1.3(5)
C14 C15 C56 C55 -0.5(5)
C50 C15 C56 C55 142.2(3)
C14 C15 C56 C16 -142.4(3)
C50 C15 C56 C16 0.4(4)
C53 C60 C59 C57 -0.6(5)
C45 C60 C59 C57 138.4(3)
C53 C60 C59 C36 -138.6(3)
C45 C60 C59 C36 0.4(5)
C58 C57 C59 C60 -0.1(5)
C20 C57 C59 C60 -142.4(3)
C58 C57 C59 C36 142.3(3)
C20 C57 C59 C36 0.0(3)
C103 C102 C101 C100 -137.8(3)
C125 C102 C101 C100 -0.5(5)
C103 C102 C101 C84 1.5(5)
C125 C102 C101 C84 138.8(3)
C85 C84 C101 C102 -1.0(4)
C83 C84 C101 C102 -143.3(3)
C85 C84 C101 C100 142.5(3)
C83 C84 C101 C100 0.2(3)
C114 C130 C129 C123 0.8(4)
C131 C130 C129 C123 138.5(3)
C114 C130 C129 C128 -138.1(3)
C131 C130 C129 C128 -0.3(5)
C116 C117 C118 C109 -0.4(5)
C95 C117 C118 C109 -142.9(3)
C116 C117 C118 C93 142.7(3)
C95 C117 C118 C93 0.1(3)
C92 C93 C118 C109 1.2(5)
C94 C93 C118 C109 142.7(3)
C92 C93 C118 C117 -141.8(3)
C94 C93 C118 C117 -0.3(3)
C117 C118 C109 C110 0.1(4)
C93 C118 C109 C110 -138.6(3)
C117 C118 C109 C108 138.2(3)
C93 C118 C109 C108 -0.4(5)
C53 C54 C17 C16 0.2(5)
C58 C54 C17 C16 143.2(3)
C53 C54 C17 C18 -142.4(3)
C58 C54 C17 C18 0.6(3)
C21 C19 C18 C27 -0.9(4)
C55 C19 C18 C27 138.3(3)
C21 C19 C18 C17 -138.4(3)
C55 C19 C18 C17 0.8(5)
C16 C17 C18 C19 -1.2(5)
C54 C17 C18 C19 141.6(3)
C16 C17 C18 C27 -143.1(3)
C54 C17 C18 C27 -0.4(3)
C129 C130 C114 C113 -0.8(4)
C131 C130 C114 C113 -143.2(3)
C129 C130 C114 C115 142.4(3)
C131 C130 C114 C115 0.0(3)
C57 C20 C25 C24 -137.7(3)
C37 C20 C25 C24 0.6(5)
C57 C20 C25 C26 0.0(5)
C37 C20 C25 C26 138.3(3)
C28 C24 C25 C20 -0.1(5)
C23 C24 C25 C20 143.0(3)
C28 C24 C25 C26 -142.4(3)
C23 C24 C25 C26 0.7(3)
C130 C129 C123 C122 -0.4(5)
C128 C129 C123 C122 142.7(3)
C130 C129 C123 C126 -143.0(3)
C128 C129 C123 C126 0.1(4)
C30 C39 C34 C35 -137.9(3)
C38 C39 C34 C35 -0.4(5)
C30 C39 C34 C33 0.5(5)
C38 C39 C34 C33 138.1(3)
C36 C35 C34 C39 0.0(5)
C44 C35 C34 C39 143.1(3)
C36 C35 C34 C33 -142.8(3)
C44 C35 C34 C33 0.3(3)
C126 C123 C122 C121 0.3(5)
C129 C123 C122 C121 -137.9(3)
C126 C123 C122 C113 138.1(3)
C129 C123 C122 C113 0.0(4)
C124 C121 C122 C123 -0.5(5)
C119 C121 C122 C123 142.2(3)
C124 C121 C122 C113 -142.8(3)
C119 C121 C122 C113 -0.1(3)
C69 C64 C65 C66 -0.2(5)
C63 C64 C65 C66 -175.8(3)
C50 C48 C49 C13 1.1(5)
C47 C48 C49 C13 -140.9(3)
C50 C48 C49 C40 142.0(3)
C47 C48 C49 C40 0.1(4)
C113 C114 C115 C110 0.6(4)
C130 C114 C115 C110 -142.5(3)
C113 C114 C115 C116 142.8(3)
C130 C114 C115 C116 -0.2(3)
C69 N2 C62 C61 175.9(3)
C70 N2 C62 C61 -5.1(6)
C69 N2 C62 C63 -3.9(4)
C70 N2 C62 C63 175.1(3)
N1 C63 C62 C61 4.7(5)
C64 C63 C62 C61 -176.6(3)
N1 C63 C62 N2 -175.5(3)
C64 C63 C62 N2 3.2(3)
C121 C124 C125 C126 -0.2(5)
C104 C124 C125 C126 -142.2(3)
C121 C124 C125 C102 142.3(3)
C104 C124 C125 C102 0.3(3)
C101 C102 C125 C126 0.6(5)
C103 C102 C125 C126 142.2(3)
C101 C102 C125 C124 -142.0(3)
C103 C102 C125 C124 -0.3(4)
C62 N2 C69 C68 -175.1(3)
C70 N2 C69 C68 6.0(5)
C62 N2 C69 C64 3.1(4)
C70 N2 C69 C64 -175.8(3)
C67 C68 C69 N2 178.2(3)
C67 C68 C69 C64 0.2(5)
C65 C64 C69 N2 -177.6(3)
C63 C64 C69 N2 -1.0(4)
C65 C64 C69 C68 0.7(5)
C63 C64 C69 C68 177.3(3)
C115 C114 C113 C122 -138.5(3)
C130 C114 C113 C122 0.4(4)
C115 C114 C113 C112 -0.1(4)
C130 C114 C113 C112 138.8(3)
C123 C122 C113 C114 0.0(4)
C121 C122 C113 C114 142.6(3)
C123 C122 C113 C112 -142.6(3)
C121 C122 C113 C112 0.0(3)
C111 C112 C113 C114 -0.6(4)
C119 C112 C113 C114 -142.7(3)
C111 C112 C113 C122 142.2(3)
C119 C112 C113 C122 0.1(3)
C118 C117 C116 C131 -138.1(3)
C95 C117 C116 C131 -0.1(5)
C118 C117 C116 C115 0.3(5)
C95 C117 C116 C115 138.3(3)
C110 C115 C116 C117 0.1(5)
C114 C115 C116 C117 -142.5(3)
C110 C115 C116 C131 143.0(3)
C114 C115 C116 C131 0.4(3)
C40 C49 C13 C12 2.1(5)
C48 C49 C13 C12 139.2(3)
C40 C49 C13 C14 -138.7(3)
C48 C49 C13 C14 -1.7(5)
C11 C12 C13 C49 -2.4(5)
C2 C12 C13 C49 -158.5(3)
C11 C12 C13 C14 142.5(3)
C2 C12 C13 C14 -13.6(3)
C15 C14 C13 C49 1.3(5)
C3 C14 C13 C49 145.9(3)
C15 C14 C13 C12 -143.9(3)
C3 C14 C13 C12 0.6(3)
C21 C22 C26 C27 -0.9(4)
C23 C22 C26 C27 -142.0(3)
C21 C22 C26 C25 141.3(3)
C23 C22 C26 C25 0.2(3)
C20 C25 C26 C27 -0.5(5)
C24 C25 C26 C27 141.6(3)
C20 C25 C26 C22 -142.6(3)
C24 C25 C26 C22 -0.5(3)
C94 C95 C96 C132 137.8(3)
C117 C95 C96 C132 -0.2(4)
C94 C95 C96 C97 0.3(5)
C117 C95 C96 C97 -137.6(3)
C131 C132 C96 C95 0.5(5)
C133 C132 C96 C95 -142.8(3)
C131 C132 C96 C97 142.8(3)
C133 C132 C96 C97 -0.5(4)
C63 N1 C2 C12 -124.9(3)
C63 N1 C2 C3 131.0(3)
C63 N1 C2 C1 1.5(4)
C11 C12 C2 N1 113.8(3)
C13 C12 C2 N1 -91.5(3)
C11 C12 C2 C3 -135.2(3)
C13 C12 C2 C3 19.5(3)
C11 C12 C2 C1 -15.2(4)
C13 C12 C2 C1 139.5(3)
C4 C3 C2 N1 -120.8(3)
C14 C3 C2 N1 87.9(3)
C4 C3 C2 C12 132.2(3)
C14 C3 C2 C12 -19.1(3)
C4 C3 C2 C1 11.5(4)
C14 C3 C2 C1 -139.8(3)
C61 C1 C2 N1 4.3(4)
C6 C1 C2 N1 127.9(3)
C9 C1 C2 N1 -119.2(3)
C61 C1 C2 C12 125.3(3)
C6 C1 C2 C12 -111.1(3)
C9 C1 C2 C12 1.8(4)
C61 C1 C2 C3 -122.8(3)
C6 C1 C2 C3 0.7(4)
C9 C1 C2 C3 113.6(3)
C120 C106 C107 C111 0.3(5)
C89 C106 C107 C111 137.9(3)
C120 C106 C107 C108 -137.4(3)
C89 C106 C107 C108 0.1(5)
C112 C111 C107 C106 -0.1(5)
C110 C111 C107 C106 -142.8(3)
C112 C111 C107 C108 141.9(3)
C110 C111 C107 C108 -0.7(3)
C97 C98 C99 C100 138.1(3)
C133 C98 C99 C100 0.3(5)
C97 C98 C99 C83 -0.7(5)
C133 C98 C99 C83 -138.6(3)
C82 C83 C99 C98 0.2(5)
C84 C83 C99 C98 143.4(3)
C82 C83 C99 C100 -142.8(3)
C84 C83 C99 C100 0.4(3)
C146 C145 C144 C143 177.5(3)
N4 C143 C144 C145 -170.8(2)
C96 C132 C131 C116 -0.6(5)
C133 C132 C131 C116 138.4(3)
C96 C132 C131 C130 -138.3(3)
C133 C132 C131 C130 0.7(5)
C117 C116 C131 C132 0.4(5)
C115 C116 C131 C132 -142.5(3)
C117 C116 C131 C130 142.5(3)
C115 C116 C131 C130 -0.4(3)
C129 C130 C131 C132 -0.1(5)
C114 C130 C131 C132 142.2(3)
C129 C130 C131 C116 -142.0(3)
C114 C130 C131 C116 0.3(3)
C22 C26 C27 C58 138.5(3)
C25 C26 C27 C58 0.7(5)
C22 C26 C27 C18 -0.4(4)
C25 C26 C27 C18 -138.2(3)
C57 C58 C27 C26 -0.3(5)
C54 C58 C27 C26 -142.9(3)
C57 C58 C27 C18 143.0(3)
C54 C58 C27 C18 0.3(3)
C19 C18 C27 C26 1.3(5)
C17 C18 C27 C26 143.5(3)
C19 C18 C27 C58 -142.2(3)
C17 C18 C27 C58 0.0(3)
C142 C141 C140 C139 -0.7(5)
C80 C81 C97 C98 -137.9(3)
C82 C81 C97 C98 2.5(4)
C80 C81 C97 C96 -0.7(5)
C82 C81 C97 C96 139.8(3)
C99 C98 C97 C81 -0.6(5)
C133 C98 C97 C81 141.5(3)
C99 C98 C97 C96 -142.1(3)
C133 C98 C97 C96 0.1(4)
C95 C96 C97 C81 0.7(5)
C132 C96 C97 C81 -141.2(3)
C95 C96 C97 C98 142.1(3)
C132 C96 C97 C98 0.2(4)
C34 C35 C36 C59 138.0(3)
C44 C35 C36 C59 -0.3(5)
C34 C35 C36 C37 0.1(5)
C44 C35 C36 C37 -138.2(3)
C60 C59 C36 C35 0.1(5)
C57 C59 C36 C35 -142.3(3)
C60 C59 C36 C37 142.4(3)
C57 C59 C36 C37 0.0(4)
C38 C37 C36 C35 0.2(5)
C20 C37 C36 C35 142.3(3)
C38 C37 C36 C59 -142.0(3)
C20 C37 C36 C59 0.1(3)
C47 C42 C43 C33 -138.2(3)
C40 C42 C43 C33 -0.9(5)
C47 C42 C43 C44 0.5(5)
C40 C42 C43 C44 137.8(3)
C58 C54 C53 C60 -0.6(5)
C17 C54 C53 C60 137.9(3)
C58 C54 C53 C52 -138.7(3)
C17 C54 C53 C52 -0.2(5)
C59 C60 C53 C54 1.0(5)
C45 C60 C53 C54 -142.6(3)
C59 C60 C53 C52 143.5(3)
C45 C60 C53 C52 -0.1(3)
C43 C42 C47 C46 -0.7(5)
C40 C42 C47 C46 -142.6(3)
C43 C42 C47 C48 142.2(3)
C40 C42 C47 C48 0.3(4)
C50 C48 C47 C46 0.0(5)
C49 C48 C47 C46 142.5(3)
C50 C48 C47 C42 -142.7(3)
C49 C48 C47 C42 -0.3(4)
C59 C60 C45 C44 -0.8(5)
C53 C60 C45 C44 142.9(3)
C59 C60 C45 C46 -143.4(3)
C53 C60 C45 C46 0.3(3)
N2 C62 C61 C1 -177.5(3)
C63 C62 C61 C1 2.3(5)
C6 C1 C61 C62 -134.0(3)
C9 C1 C61 C62 120.6(3)
C2 C1 C61 C62 -6.1(4)
C64 C65 C66 C67 -1.1(5)
C31 C32 C33 C43 138.0(3)
C41 C32 C33 C43 -1.1(5)
C31 C32 C33 C34 0.5(5)
C41 C32 C33 C34 -138.7(3)
C42 C43 C33 C32 1.7(5)
C44 C43 C33 C32 -141.6(3)
C42 C43 C33 C34 143.4(3)
C44 C43 C33 C34 0.1(4)
C39 C34 C33 C32 -0.8(5)
C35 C34 C33 C32 141.8(3)
C39 C34 C33 C43 -142.9(3)
C35 C34 C33 C43 -0.2(4)
C50 C51 C52 C46 0.1(5)
C16 C51 C52 C46 -137.7(3)
C50 C51 C52 C53 137.6(3)
C16 C51 C52 C53 -0.2(5)
C54 C53 C52 C51 0.2(5)
C60 C53 C52 C51 -142.0(3)
C54 C53 C52 C46 142.0(3)
C60 C53 C52 C46 -0.2(3)
C69 C68 C67 C66 -1.6(5)
C65 C66 C67 C68 2.1(5)
C62 N2 C70 C71 76.7(4)
C69 N2 C70 C71 -104.6(4)
C11 C41 C40 C49 -1.1(5)
C32 C41 C40 C49 138.3(3)
C11 C41 C40 C42 -138.5(3)
C32 C41 C40 C42 0.9(5)
C13 C49 C40 C41 -0.4(5)
C48 C49 C40 C41 -141.7(3)
C13 C49 C40 C42 141.5(3)
C48 C49 C40 C42 0.1(4)
C43 C42 C40 C41 -0.4(5)
C47 C42 C40 C41 141.5(3)
C43 C42 C40 C49 -142.1(3)
C47 C42 C40 C49 -0.3(4)
C60 C45 C44 C43 -138.3(3)
C46 C45 C44 C43 0.0(5)
C60 C45 C44 C35 0.6(5)
C46 C45 C44 C35 138.9(3)
C42 C43 C44 C45 -0.2(5)
C33 C43 C44 C45 143.1(3)
C42 C43 C44 C35 -143.2(3)
C33 C43 C44 C35 0.1(4)
C36 C35 C44 C45 -0.1(5)
C34 C35 C44 C45 -143.3(3)
C36 C35 C44 C43 143.0(3)
C34 C35 C44 C43 -0.2(4)
C130 C129 C128 C133 0.1(5)
C123 C129 C128 C133 -143.0(3)
C130 C129 C128 C127 142.9(3)
C123 C129 C128 C127 -0.2(4)
C114 C115 C110 C109 137.6(3)
C116 C115 C110 C109 -0.4(4)
C114 C115 C110 C111 -0.5(4)
C116 C115 C110 C111 -138.5(3)
C118 C109 C110 C115 0.3(5)
C108 C109 C110 C115 -142.3(3)
C118 C109 C110 C111 142.8(3)
C108 C109 C110 C111 0.2(3)
C112 C111 C110 C115 -0.1(4)
C107 C111 C110 C115 143.0(3)
C112 C111 C110 C109 -142.7(3)
C107 C111 C110 C109 0.4(3)
C133 C128 C127 C100 0.9(5)
C129 C128 C127 C100 -142.0(3)
C133 C128 C127 C126 143.1(3)
C129 C128 C127 C126 0.3(4)
C128 C127 C100 C99 -1.0(5)
C126 C127 C100 C99 -138.8(3)
C128 C127 C100 C101 138.6(3)
C126 C127 C100 C101 0.8(5)
C98 C99 C100 C127 0.4(5)
C83 C99 C100 C127 143.5(3)
C98 C99 C100 C101 -143.4(3)
C83 C99 C100 C101 -0.3(3)
C102 C101 C100 C127 -0.2(5)
C84 C101 C100 C127 -143.8(3)
C102 C101 C100 C99 143.7(3)
C84 C101 C100 C99 0.0(3)
N4 C138 C139 C140 -176.6(3)
C137 C138 C139 C140 0.8(5)
C141 C140 C139 C138 -0.3(5)
C105 C120 C119 C121 0.2(4)
C106 C120 C119 C121 138.1(3)
C105 C120 C119 C112 -137.8(3)
C106 C120 C119 C112 0.2(5)
C124 C121 C119 C120 0.2(5)
C122 C121 C119 C120 -142.2(3)
C124 C121 C119 C112 142.6(3)
C122 C121 C119 C112 0.1(3)
C111 C112 C119 C120 0.1(5)
C113 C112 C119 C120 142.4(3)
C111 C112 C119 C121 -142.5(3)
C113 C112 C119 C121 -0.1(3)
C127 C128 C133 C98 -0.2(5)
C129 C128 C133 C98 138.0(3)
C127 C128 C133 C132 -137.7(3)
C129 C128 C133 C132 0.5(5)
C99 C98 C133 C128 -0.4(5)
C97 C98 C133 C128 -142.4(3)
C99 C98 C133 C132 141.7(3)
C97 C98 C133 C132 -0.4(4)
C131 C132 C133 C128 -0.9(5)
C96 C132 C133 C128 142.8(3)
C131 C132 C133 C98 -143.1(3)
C96 C132 C133 C98 0.5(4)
C92 C91 C108 C107 138.9(3)
C90 C91 C108 C107 -0.6(5)
C92 C91 C108 C109 0.7(5)
C90 C91 C108 C109 -138.7(3)
C106 C107 C108 C91 0.5(5)
C111 C107 C108 C91 -141.6(3)
C106 C107 C108 C109 142.9(3)
C111 C107 C108 C109 0.8(3)
C118 C109 C108 C91 -0.5(5)
C110 C109 C108 C91 142.1(3)
C118 C109 C108 C107 -143.3(3)
C110 C109 C108 C107 -0.6(3)
C124 C125 C126 C123 0.0(5)
C102 C125 C126 C123 -138.2(3)
C124 C125 C126 C127 138.1(3)
C102 C125 C126 C127 0.0(5)
C122 C123 C126 C125 0.0(5)
C129 C123 C126 C125 142.7(3)
C122 C123 C126 C127 -142.6(3)
C129 C123 C126 C127 0.1(4)
C100 C127 C126 C125 -0.7(5)
C128 C127 C126 C125 -142.8(3)
C100 C127 C126 C123 141.9(3)
C128 C127 C126 C123 -0.2(4)
C54 C17 C16 C56 -137.9(3)
C18 C17 C16 C56 0.3(5)
C54 C17 C16 C51 -0.1(5)
C18 C17 C16 C51 138.2(3)
C55 C56 C16 C17 0.9(5)
C15 C56 C16 C17 142.1(3)
C55 C56 C16 C51 -141.2(3)
C15 C56 C16 C51 0.0(4)
C52 C51 C16 C17 0.1(5)
C50 C51 C16 C17 -142.4(3)
C52 C51 C16 C56 142.2(3)
C50 C51 C16 C56 -0.4(4)
C42 C47 C46 C52 138.8(3)
C48 C47 C46 C52 0.5(5)
C42 C47 C46 C45 0.5(5)
C48 C47 C46 C45 -137.9(3)
C51 C52 C46 C47 -0.5(5)
C53 C52 C46 C47 -142.5(3)
C51 C52 C46 C45 142.3(3)
C53 C52 C46 C45 0.4(3)
C44 C45 C46 C47 -0.1(5)
C60 C45 C46 C47 142.6(3)
C44 C45 C46 C52 -143.1(3)
C60 C45 C46 C52 -0.4(4)
C13 C12 C11 C41 0.9(4)
C2 C12 C11 C41 153.3(3)
C13 C12 C11 C10 -137.4(3)
C2 C12 C11 C10 14.9(5)
C40 C41 C11 C12 0.8(5)
C32 C41 C11 C12 -142.8(3)
C40 C41 C11 C10 143.7(3)
C32 C41 C11 C10 0.0(3)
C9 C10 C11 C12 0.2(4)
C31 C10 C11 C12 142.8(3)
C9 C10 C11 C41 -142.5(3)
C31 C10 C11 C41 0.0(3)
N2 C70 C71 C72 -168.3(3)
Br1 C73 C72 C71 67.0(4)
C70 C71 C72 C73 178.3(3)
