#------------------------------------------------------------------------------
#$Date: 2017-11-07 02:27:40 +0200 (Tue, 07 Nov 2017) $
#$Revision: 202661 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/28/4002850.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_4002850
loop_
_publ_author_name
'Shi, Xueliang'
'Zuo, Lijian'
'Jo, Sae Byeok'
'Gao, Ke'
'Lin, Francis'
'Liu, Feng'
'Jen, Alex K.-Y.'
_publ_section_title
;
 Design of a Highly Crystalline Low-Band Gap Fused-Ring Electron Acceptor
 for High-Efficiency Solar Cells with Low Energy Loss
;
_journal_issue                   19
_journal_name_full               'Chemistry of Materials'
_journal_page_first              8369
_journal_paper_doi               10.1021/acs.chemmater.7b02853
_journal_volume                  29
_journal_year                    2017
_chemical_formula_moiety         '2(C90 H80 N4 O2 S4), C7 H8, 2(C H4 O)'
_chemical_formula_sum            'C189 H176 N8 O6 S8'
_chemical_formula_weight         2911.86
_chemical_name_common            4tic
_chemical_name_systematic
;
 4tic
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2017-03-31T13:07:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                104.668(16)
_cell_angle_beta                 109.998(17)
_cell_angle_gamma                96.169(14)
_cell_formula_units_Z            1
_cell_length_a                   13.969(7)
_cell_length_b                   17.144(9)
_cell_length_c                   17.970(10)
_cell_measurement_reflns_used    19319
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     3822(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.748
_diffrn_measured_fraction_theta_max 0.748
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1282
_diffrn_reflns_av_unetI/netI     0.4052
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19319
_diffrn_reflns_theta_full        25.6
_diffrn_reflns_theta_max         25.6
_diffrn_reflns_theta_min         1.48
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.18
_exptl_absorpt_correction_T_max  0.9946
_exptl_absorpt_correction_T_min  0.9614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1542
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1019
_refine_ls_number_reflns         10750
_refine_ls_number_restraints     1540
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.4023
_refine_ls_R_factor_gt           0.1422
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2626
_refine_ls_wR_factor_ref         0.3592
_reflns_number_gt                2532
_reflns_number_total             10750
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cm7b02853_si_002.cif
_cod_data_source_block           4tic_0m
_cod_depositor_comments          'Adding full bibliography for 4002850.cif.'
_cod_original_cell_volume        3822(3)
_cod_database_code               4002850
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1444(8) 0.5191(7) 0.5827(8) 0.038(3) Uani 1 1 d DU . .
C2 C 0.1697(9) 0.6099(7) 0.6110(8) 0.045(3) Uani 1 1 d DU . .
C3 C 0.1997(9) 0.6620(7) 0.6905(8) 0.057(3) Uani 1 1 d DU . .
H3 H 0.2087 0.6416 0.7363 0.068 Uiso 1 1 calc R . .
C4 C 0.2164(9) 0.7451(7) 0.7008(9) 0.061(3) Uani 1 1 d DU . .
H4 H 0.2298 0.7834 0.7537 0.074 Uiso 1 1 calc R . .
C5 C 0.2137(10) 0.7732(8) 0.6356(9) 0.064(4) Uani 1 1 d DU . .
H5 H 0.2315 0.8311 0.6462 0.077 Uiso 1 1 calc R . .
C6 C 0.1862(9) 0.7217(6) 0.5540(8) 0.051(3) Uani 1 1 d DU . .
H6 H 0.1825 0.7431 0.5094 0.061 Uiso 1 1 calc R . .
C7 C 0.1646(8) 0.6372(7) 0.5423(7) 0.041(2) Uani 1 1 d DU . .
C8 C 0.1249(8) 0.5659(6) 0.4647(7) 0.039(3) Uani 1 1 d DU . .
C9 C 0.1215(8) 0.4941(6) 0.4913(7) 0.032(2) Uani 1 1 d DU . .
C10 C 0.0994(7) 0.4133(6) 0.4427(7) 0.035(2) Uani 1 1 d DU . .
H10 H 0.0875 0.4077 0.3861 0.042 Uiso 1 1 calc R . .
C11 C 0.0907(8) 0.3373(6) 0.4583(7) 0.038(2) Uani 1 1 d DU . .
C12 C 0.0695(8) 0.2614(6) 0.3912(8) 0.045(3) Uani 1 1 d DU . .
H12 H 0.0643 0.2606 0.3368 0.054 Uiso 1 1 calc R . .
C13 C 0.0576(9) 0.1916(6) 0.4131(8) 0.042(2) Uani 1 1 d DU . .
C14 C 0.0612(8) 0.2094(6) 0.4951(7) 0.039(2) Uani 1 1 d DU . .
C15 C 0.0407(9) 0.1354(7) 0.5138(7) 0.042(3) Uani 1 1 d DU . .
C16 C 0.0165(9) 0.0677(7) 0.4419(7) 0.049(2) Uani 1 1 d DU . .
C17 C -0.0013(9) -0.0053(6) 0.4589(7) 0.035(3) Uani 1 1 d DU . .
C18 C 0.0280(8) 0.0960(6) 0.3688(7) 0.0459(14) Uani 1 1 d DU . .
C19 C 0.0972(9) 0.5710(7) 0.3865(8) 0.047(3) Uani 1 1 d DU . .
C20 C 0.1107(9) 0.6478(7) 0.3676(9) 0.049(3) Uani 1 1 d DU . .
C21 C 0.0456(10) 0.5025(7) 0.3125(9) 0.046(3) Uani 1 1 d DU . .
C22 C -0.0721(5) 0.0711(4) 0.2894(4) 0.047(2) Uani 1 1 d GDU A .
C23 C -0.0638(5) 0.0941(4) 0.2227(5) 0.058(3) Uani 1 1 d GDU . .
H23 H 0.0009 0.1237 0.2278 0.07 Uiso 1 1 calc R . .
C24 C -0.1502(7) 0.0738(5) 0.1483(4) 0.057(3) Uani 1 1 d GDU A .
H24 H -0.1445 0.0895 0.1027 0.068 Uiso 1 1 calc R . .
C25 C -0.2448(5) 0.0305(5) 0.1408(5) 0.080(3) Uani 1 1 d GDU . .
C26 C -0.2530(5) 0.0075(4) 0.2076(6) 0.066(3) Uani 1 1 d GDU A .
H26 H -0.3177 -0.0221 0.2024 0.079 Uiso 1 1 calc R . .
C27 C -0.1667(7) 0.0278(5) 0.2819(5) 0.058(3) Uani 1 1 d GDU . .
H27 H -0.1723 0.0121 0.3275 0.069 Uiso 1 1 calc R A .
C28 C -0.3368(18) 0.0111(19) 0.0600(12) 0.090(4) Uani 0.5 1 d PDU A 1
H28A H -0.3326 0.0557 0.0347 0.108 Uiso 0.5 1 calc PR A 1
H28B H -0.4024 0.0065 0.07 0.108 Uiso 0.5 1 calc PR A 1
C29 C -0.3355(16) -0.0712(13) 0.0012(12) 0.079(6) Uani 0.5 1 d PDU A 1
H29A H -0.3404 -0.1135 0.0292 0.095 Uiso 0.5 1 calc PR A 1
H29B H -0.2658 -0.0653 -0.0018 0.095 Uiso 0.5 1 calc PR A 1
C30 C -0.416(2) -0.1075(10) -0.0890(10) 0.098(5) Uani 0.5 1 d PDU A 1
H30A H -0.483 -0.1287 -0.0859 0.117 Uiso 0.5 1 calc PR A 1
H30B H -0.394 -0.1559 -0.1162 0.117 Uiso 0.5 1 calc PR A 1
C31 C -0.441(2) -0.0551(11) -0.1489(12) 0.111(5) Uani 0.5 1 d PDU A 1
H31A H -0.3731 -0.0227 -0.1417 0.134 Uiso 0.5 1 calc PR A 1
H31B H -0.4798 -0.0152 -0.1297 0.134 Uiso 0.5 1 calc PR A 1
C32 C -0.502(2) -0.0976(16) -0.2443(11) 0.112(5) Uani 0.5 1 d PDU A 1
H32A H -0.577 -0.0996 -0.2556 0.135 Uiso 0.5 1 calc PR A 1
H32B H -0.4814 -0.0611 -0.2734 0.135 Uiso 0.5 1 calc PR A 1
C33 C -0.492(3) -0.1856(19) -0.2856(18) 0.147(7) Uani 0.5 1 d PDU A 1
H33A H -0.5462 -0.2083 -0.3417 0.22 Uiso 0.5 1 calc PR A 1
H33B H -0.4992 -0.2211 -0.2521 0.22 Uiso 0.5 1 calc PR A 1
H33C H -0.423 -0.183 -0.2892 0.22 Uiso 0.5 1 calc PR A 1
C34 C 0.1179(9) 0.0624(6) 0.3539(8) 0.048(2) Uani 1 1 d DU B .
C35 C 0.2178(9) 0.1049(8) 0.3832(9) 0.071(3) Uani 1 1 d DU . .
H35 H 0.2327 0.1619 0.4132 0.085 Uiso 1 1 calc R . .
C36 C 0.2996(10) 0.0711(8) 0.3725(10) 0.090(4) Uani 1 1 d DU B .
H36 H 0.3682 0.1042 0.3963 0.108 Uiso 1 1 calc R . .
C37 C 0.2808(12) -0.0122(9) 0.3263(12) 0.107(4) Uani 1 1 d DU . .
C38 C 0.1819(11) -0.0543(8) 0.2982(9) 0.076(3) Uani 1 1 d DU B .
H38 H 0.1675 -0.1115 0.2691 0.091 Uiso 1 1 calc R . .
C39 C 0.0987(10) -0.0212(7) 0.3083(8) 0.069(3) Uani 1 1 d DU . .
H39 H 0.0303 -0.0545 0.2848 0.083 Uiso 1 1 calc R B .
C40 C 0.3698(16) -0.0485(14) 0.3146(19) 0.129(5) Uani 0.680(10) 1 d PDU B 1
H40A H 0.431 -0.0037 0.3312 0.154 Uiso 0.680(10) 1 calc PR B 1
H40B H 0.3498 -0.0796 0.2551 0.154 Uiso 0.680(10) 1 calc PR B 1
C41 C 0.3986(19) -0.1066(17) 0.367(2) 0.164(5) Uani 0.680(10) 1 d PDU B 1
H41A H 0.4061 -0.0783 0.4251 0.197 Uiso 0.680(10) 1 calc PR B 1
H41B H 0.3416 -0.1562 0.3445 0.197 Uiso 0.680(10) 1 calc PR B 1
C42 C 0.5006(18) -0.1332(18) 0.369(2) 0.169(5) Uani 0.680(10) 1 d PDU B 1
H42A H 0.558 -0.0846 0.4044 0.202 Uiso 0.680(10) 1 calc PR B 1
H42B H 0.5095 -0.1752 0.3985 0.202 Uiso 0.680(10) 1 calc PR B 1
C43 C 0.5177(18) -0.168(2) 0.2896(19) 0.182(6) Uani 0.680(10) 1 d PDU B 1
H43A H 0.4931 -0.134 0.2523 0.219 Uiso 0.680(10) 1 calc PR B 1
H43B H 0.4763 -0.2248 0.2608 0.219 Uiso 0.680(10) 1 calc PR B 1
C44 C 0.6422(19) -0.1672(17) 0.309(2) 0.172(7) Uani 0.680(10) 1 d PDU B 1
H44A H 0.6567 -0.1767 0.2575 0.206 Uiso 0.680(10) 1 calc PR B 1
H44B H 0.6877 -0.1149 0.3504 0.206 Uiso 0.680(10) 1 calc PR B 1
C45 C 0.656(2) -0.2425(18) 0.345(2) 0.181(8) Uani 0.680(10) 1 d PDU B 1
H45A H 0.7279 -0.2497 0.3586 0.272 Uiso 0.680(10) 1 calc PR B 1
H45B H 0.6081 -0.2929 0.3029 0.272 Uiso 0.680(10) 1 calc PR B 1
H45C H 0.64 -0.2315 0.3951 0.272 Uiso 0.680(10) 1 calc PR B 1
N1 N 0.1224(11) 0.7059(7) 0.3492(9) 0.106(5) Uani 1 1 d DU . .
N2 N 0.0050(8) 0.4479(6) 0.2526(7) 0.066(3) Uani 1 1 d DU . .
O1 O 0.1444(6) 0.4733(5) 0.6249(5) 0.050(2) Uani 1 1 d DU . .
S1 S 0.0910(3) 0.31312(19) 0.5461(2) 0.0494(10) Uani 1 1 d DU . .
S2 S 0.0343(3) 0.10938(19) 0.5982(2) 0.0562(11) Uani 1 1 d DU . .
C28B C -0.3403(18) 0.005(3) 0.0616(12) 0.090(4) Uani 0.5 1 d PDU A 2
H28C H -0.3728 0.0524 0.0557 0.108 Uiso 0.5 1 calc PR A 2
H28D H -0.3917 -0.0387 0.0634 0.108 Uiso 0.5 1 calc PR A 2
C29B C -0.3098(18) -0.0286(17) -0.0126(15) 0.079(6) Uani 0.5 1 d PDU A 2
H29C H -0.2823 -0.0789 -0.0084 0.095 Uiso 0.5 1 calc PR A 2
H29D H -0.2538 0.0131 -0.0109 0.095 Uiso 0.5 1 calc PR A 2
C30B C -0.404(2) -0.0495(18) -0.0964(14) 0.098(5) Uani 0.5 1 d PDU A 2
H30C H -0.468 -0.0699 -0.0888 0.117 Uiso 0.5 1 calc PR A 2
H30D H -0.4119 0.0017 -0.1115 0.117 Uiso 0.5 1 calc PR A 2
C31B C -0.395(2) -0.1140(19) -0.1683(15) 0.111(5) Uani 0.5 1 d PDU A 2
H31C H -0.3711 -0.1611 -0.1507 0.134 Uiso 0.5 1 calc PR A 2
H31D H -0.3445 -0.0896 -0.1883 0.134 Uiso 0.5 1 calc PR A 2
C32B C -0.512(2) -0.144(2) -0.2415(14) 0.112(5) Uani 0.5 1 d PDU A 2
H32C H -0.5529 -0.1913 -0.2359 0.135 Uiso 0.5 1 calc PR A 2
H32D H -0.55 -0.0982 -0.2403 0.135 Uiso 0.5 1 calc PR A 2
C33B C -0.490(2) -0.169(2) -0.3221(17) 0.147(7) Uani 0.5 1 d PDU A 2
H33D H -0.5545 -0.2008 -0.3689 0.22 Uiso 0.5 1 calc PRD A 2
H33E H -0.4369 -0.2021 -0.3153 0.22 Uiso 0.5 1 calc PR A 2
H33F H -0.4651 -0.1189 -0.3332 0.22 Uiso 0.5 1 calc PRD A 2
C40B C 0.349(3) -0.072(2) 0.312(5) 0.129(5) Uani 0.320(10) 1 d PDU B 2
H40C H 0.3327 -0.0962 0.2518 0.154 Uiso 0.320(10) 1 calc PR B 2
H40D H 0.339 -0.1172 0.3356 0.154 Uiso 0.320(10) 1 calc PR B 2
C41B C 0.459(3) -0.020(3) 0.357(4) 0.164(5) Uani 0.320(10) 1 d PDU B 2
H41C H 0.472 -0.0011 0.4173 0.197 Uiso 0.320(10) 1 calc PR B 2
H41D H 0.4598 0.0302 0.3392 0.197 Uiso 0.320(10) 1 calc PR B 2
C42B C 0.554(3) -0.054(3) 0.350(4) 0.169(5) Uani 0.320(10) 1 d PDU B 2
H42C H 0.5346 -0.0884 0.2914 0.202 Uiso 0.320(10) 1 calc PR B 2
H42D H 0.6107 -0.0069 0.3616 0.202 Uiso 0.320(10) 1 calc PR B 2
C43B C 0.597(4) -0.105(3) 0.406(3) 0.182(6) Uani 0.320(10) 1 d PDU B 2
H43C H 0.5395 -0.1315 0.4171 0.219 Uiso 0.320(10) 1 calc PR B 2
H43D H 0.6486 -0.0668 0.4599 0.219 Uiso 0.320(10) 1 calc PR B 2
C44B C 0.653(3) -0.176(3) 0.371(4) 0.172(7) Uani 0.320(10) 1 d PDU B 2
H44C H 0.693 -0.1565 0.3401 0.206 Uiso 0.320(10) 1 calc PR B 2
H44D H 0.7014 -0.1914 0.4168 0.206 Uiso 0.320(10) 1 calc PR B 2
C45B C 0.560(5) -0.250(3) 0.311(4) 0.181(8) Uani 0.320(10) 1 d PDU B 2
H45D H 0.5875 -0.2959 0.2859 0.272 Uiso 0.320(10) 1 calc PR B 2
H45E H 0.5128 -0.2329 0.2667 0.272 Uiso 0.320(10) 1 calc PR B 2
H45F H 0.5225 -0.2685 0.3426 0.272 Uiso 0.320(10) 1 calc PR B 2
C46 C 0.3415(11) 0.4032(9) 0.4392(9) 0.072(3) Uani 1 1 d DU . .
C47 C 0.3810(10) 0.4637(9) 0.5251(9) 0.073(3) Uani 1 1 d DU . .
C48 C 0.4040(10) 0.4446(10) 0.5977(10) 0.082(3) Uani 1 1 d DU . .
H48 H 0.3988 0.3892 0.5987 0.098 Uiso 1 1 calc R . .
C49 C 0.4356(10) 0.5113(10) 0.6702(10) 0.087(4) Uani 1 1 d DU . .
H49 H 0.4501 0.5022 0.7226 0.105 Uiso 1 1 calc R . .
C50 C 0.4456(11) 0.5893(10) 0.6652(11) 0.098(4) Uani 1 1 d DU . .
H50 H 0.4691 0.633 0.7163 0.117 Uiso 1 1 calc R . .
C51 C 0.4253(11) 0.6119(9) 0.5938(10) 0.089(4) Uani 1 1 d DU . .
H51 H 0.4343 0.6676 0.5939 0.107 Uiso 1 1 calc R . .
C52 C 0.3894(11) 0.5428(9) 0.5198(9) 0.081(3) Uani 1 1 d DU . .
C53 C 0.3583(10) 0.5415(8) 0.4313(9) 0.071(3) Uani 1 1 d DU . .
C54 C 0.3244(9) 0.4546(8) 0.3835(9) 0.066(3) Uani 1 1 d DU . .
C55 C 0.2667(10) 0.4244(8) 0.2985(9) 0.079(4) Uani 1 1 d DU . .
H55 H 0.2534 0.466 0.2724 0.095 Uiso 1 1 calc R . .
C56 C 0.2243(9) 0.3434(7) 0.2436(9) 0.063(3) Uani 1 1 d DU . .
C57 C 0.1457(10) 0.3310(7) 0.1595(9) 0.081(4) Uani 1 1 d DU . .
H57 H 0.1217 0.3742 0.1391 0.097 Uiso 1 1 calc R . .
C58 C 0.1128(10) 0.2499(7) 0.1157(8) 0.069(3) Uani 1 1 d DU . .
C59 C 0.1499(9) 0.1951(7) 0.1584(8) 0.062(3) Uani 1 1 d DU . .
C60 C 0.1032(9) 0.1099(7) 0.1062(9) 0.060(3) Uani 1 1 d DU . .
C61 C 0.0304(10) 0.1100(7) 0.0295(9) 0.076(3) Uani 1 1 d DU . .
C62 C -0.0149(9) 0.0293(7) -0.0189(8) 0.062(4) Uani 1 1 d DU . .
C63 C 0.0243(10) 0.2008(7) 0.0283(8) 0.0752(19) Uani 1 1 d DU . .
C64 C 0.3656(11) 0.6077(9) 0.4047(11) 0.088(4) Uani 1 1 d DU . .
C65 C 0.4018(13) 0.6917(10) 0.4618(11) 0.096(4) Uani 1 1 d DU . .
C66 C 0.3450(16) 0.6024(11) 0.3202(12) 0.109(5) Uani 1 1 d DU . .
C67 C -0.0863(9) 0.2101(8) 0.0186(9) 0.080(3) Uani 1 1 d DU C .
C68 C -0.1712(11) 0.1758(9) -0.0561(10) 0.115(5) Uani 1 1 d DU . .
H68 H -0.1592 0.1469 -0.1036 0.138 Uiso 1 1 calc R . .
C69 C -0.2729(11) 0.1811(11) -0.0655(11) 0.124(5) Uani 1 1 d DU C .
H69 H -0.3272 0.1576 -0.1191 0.149 Uiso 1 1 calc R . .
C70 C -0.2976(11) 0.2206(12) 0.0022(13) 0.143(6) Uani 1 1 d DU . .
C71 C -0.2114(12) 0.2572(10) 0.0737(11) 0.107(4) Uani 1 1 d DU C .
H71 H -0.223 0.289 0.1202 0.129 Uiso 1 1 calc R . .
C72 C -0.1101(11) 0.2532(8) 0.0857(9) 0.090(4) Uani 1 1 d DU . .
H72 H -0.0561 0.2794 0.1389 0.108 Uiso 1 1 calc R C .
C73 C -0.4080(14) 0.2164(16) -0.004(2) 0.154(5) Uani 0.665(12) 1 d PDU C 1
H73A H -0.4167 0.2003 0.0432 0.185 Uiso 0.665(12) 1 calc PR C 1
H73B H -0.4569 0.1753 -0.0566 0.185 Uiso 0.665(12) 1 calc PR C 1
C74 C -0.4294(19) 0.3027(15) 0.000(2) 0.161(6) Uani 0.665(12) 1 d PDU C 1
H74A H -0.4249 0.3164 -0.0492 0.193 Uiso 0.665(12) 1 calc PR C 1
H74B H -0.3757 0.3437 0.0505 0.193 Uiso 0.665(12) 1 calc PR C 1
C75 C -0.5394(19) 0.308(2) 0.0016(19) 0.173(7) Uani 0.665(12) 1 d PDU C 1
H75A H -0.5656 0.3502 -0.0238 0.207 Uiso 0.665(12) 1 calc PR C 1
H75B H -0.5881 0.2542 -0.0323 0.207 Uiso 0.665(12) 1 calc PR C 1
C76 C -0.5373(18) 0.330(2) 0.0907(19) 0.171(6) Uani 0.665(12) 1 d PDU C 1
H76A H -0.491 0.3844 0.1249 0.205 Uiso 0.665(12) 1 calc PR C 1
H76B H -0.5106 0.2881 0.1171 0.205 Uiso 0.665(12) 1 calc PR C 1
C77 C -0.657(2) 0.3313(16) 0.085(2) 0.168(7) Uani 0.665(12) 1 d PDU C 1
H77A H -0.7092 0.2946 0.0307 0.202 Uiso 0.665(12) 1 calc PR C 1
H77B H -0.6695 0.3154 0.1306 0.202 Uiso 0.665(12) 1 calc PR C 1
C78 C -0.659(2) 0.4246(17) 0.094(3) 0.171(10) Uani 0.665(12) 1 d PDU C 1
H78A H -0.7241 0.4359 0.0987 0.256 Uiso 0.665(12) 1 calc PR C 1
H78B H -0.6536 0.4368 0.0449 0.256 Uiso 0.665(12) 1 calc PR C 1
H78C H -0.5997 0.4593 0.1441 0.256 Uiso 0.665(12) 1 calc PR C 1
C79 C 0.0515(11) 0.2178(7) -0.0415(8) 0.074(3) Uani 1 1 d DU D .
C80 C 0.1045(11) 0.1717(8) -0.0823(9) 0.081(4) Uani 1 1 d DU . .
H80 H 0.1231 0.1244 -0.0676 0.097 Uiso 1 1 calc R . .
C81 C 0.1314(10) 0.1915(8) -0.1433(9) 0.075(3) Uani 1 1 d DU D .
H81 H 0.1615 0.1551 -0.1735 0.09 Uiso 1 1 calc R . .
C82 C 0.1147(11) 0.2645(9) -0.1609(9) 0.088(4) Uani 1 1 d DU . .
C83 C 0.0556(13) 0.3058(9) -0.1251(11) 0.107(5) Uani 1 1 d DU D .
H83 H 0.0296 0.3487 -0.1451 0.128 Uiso 1 1 calc RD . .
C84 C 0.0313(13) 0.2891(8) -0.0617(10) 0.105(5) Uani 1 1 d DU . .
H84 H 0.001 0.326 -0.0321 0.126 Uiso 1 1 calc R D .
C85 C 0.152(3) 0.2871(18) -0.2233(14) 0.112(5) Uani 0.5 1 d PDU D 1
H85A H 0.0965 0.3053 -0.2624 0.135 Uiso 0.5 1 calc PR D 1
H85B H 0.1688 0.2386 -0.2558 0.135 Uiso 0.5 1 calc PR D 1
C86 C 0.249(2) 0.3570(16) -0.177(3) 0.148(5) Uani 0.5 1 d PDU D 1
H86A H 0.2677 0.3759 -0.2186 0.177 Uiso 0.5 1 calc PRD D 1
H86B H 0.3072 0.3336 -0.1475 0.177 Uiso 0.5 1 calc PR D 1
C87 C 0.243(3) 0.433(2) -0.113(2) 0.184(6) Uani 0.5 1 d PDU D 1
H87A H 0.1687 0.4296 -0.1206 0.22 Uiso 0.5 1 calc PR D 1
H87B H 0.2804 0.4291 -0.0566 0.22 Uiso 0.5 1 calc PR D 1
C88 C 0.286(3) 0.5180(17) -0.114(3) 0.179(7) Uani 0.5 1 d PDU D 1
H88A H 0.3289 0.5534 -0.0569 0.215 Uiso 0.5 1 calc PR D 1
H88B H 0.2269 0.544 -0.1372 0.215 Uiso 0.5 1 calc PR D 1
C89 C 0.356(3) 0.513(2) -0.171(3) 0.206(8) Uani 0.5 1 d PDU D 1
H89A H 0.3113 0.4906 -0.2308 0.247 Uiso 0.5 1 calc PRD D 1
H89B H 0.3981 0.5678 -0.1594 0.247 Uiso 0.5 1 calc PR D 1
C90 C 0.427(3) 0.453(3) -0.142(3) 0.203(9) Uani 0.5 1 d PDU D 1
H90A H 0.5 0.4813 -0.1187 0.305 Uiso 0.5 1 calc PR D 1
H90B H 0.4148 0.4049 -0.1907 0.305 Uiso 0.5 1 calc PR D 1
H90C H 0.4096 0.4338 -0.1004 0.305 Uiso 0.5 1 calc PR D 1
N3 N 0.4228(12) 0.7616(9) 0.4946(11) 0.135(6) Uani 1 1 d DU . .
N4 N 0.3302(13) 0.6013(10) 0.2523(11) 0.135(6) Uani 1 1 d DU . .
O2 O 0.3310(7) 0.3294(6) 0.4215(6) 0.080(3) Uani 1 1 d DU . .
S3 S 0.2363(3) 0.2479(2) 0.2580(3) 0.0817(13) Uani 1 1 d DU . .
S4 S 0.1116(3) 0.0158(2) 0.1192(3) 0.0790(14) Uani 1 1 d DU . .
C92 C -0.0988(17) 0.4553(13) -0.0246(17) 0.110(6) Uani 1 1 d U . .
H92 H -0.1673 0.4242 -0.0415 0.132 Uiso 0.5 1 calc PR . .
C93 C -0.0658(18) 0.4817(12) -0.0814(15) 0.113(7) Uani 1 1 d U . .
H93 H -0.1115 0.4692 -0.138 0.135 Uiso 1 1 calc R . .
C91 C -0.0304(18) 0.4755(12) 0.0542(16) 0.116(6) Uani 1 1 d U . .
H91 H -0.0525 0.458 0.0928 0.139 Uiso 1 1 calc R . .
C94 C -0.192(2) 0.4115(19) -0.047(2) 0.110(13) Uani 0.5 1 d PU . .
H94A H -0.2365 0.4013 -0.1058 0.166 Uiso 0.5 1 d PR . .
H94B H -0.2244 0.4411 -0.0114 0.166 Uiso 0.5 1 d PR . .
H94C H -0.1831 0.3587 -0.0368 0.166 Uiso 0.5 1 d PR . .
C95 C 0.2498(17) 0.9248(15) 0.5084(18) 0.198(11) Uani 1 1 d U . .
H95A H 0.197 0.8734 0.4782 0.297 Uiso 1 1 calc R . .
H95B H 0.2705 0.9454 0.4688 0.297 Uiso 1 1 calc RD . .
H95C H 0.2209 0.966 0.5378 0.297 Uiso 1 1 calc R . .
O3 O 0.3333(14) 0.9106(14) 0.5634(14) 0.243(9) Uani 1 1 d U . .
H3A H 0.3571 0.8743 0.5384 0.365 Uiso 1 1 calc RD . .
C73B C -0.405(2) 0.239(4) -0.024(4) 0.154(5) Uani 0.335(12) 1 d PDU C 2
H73C H -0.4529 0.1945 -0.0745 0.185 Uiso 0.335(12) 1 calc PR C 2
H73D H -0.4027 0.2915 -0.0371 0.185 Uiso 0.335(12) 1 calc PR C 2
C74B C -0.444(3) 0.245(4) 0.046(3) 0.161(6) Uani 0.335(12) 1 d PDU C 2
H74C H -0.4056 0.2975 0.0909 0.193 Uiso 0.335(12) 1 calc PR C 2
H74D H -0.4258 0.1996 0.0697 0.193 Uiso 0.335(12) 1 calc PR C 2
C75B C -0.561(3) 0.241(4) 0.026(3) 0.173(7) Uani 0.335(12) 1 d PDU C 2
H75C H -0.5837 0.2765 -0.0102 0.207 Uiso 0.335(12) 1 calc PR C 2
H75D H -0.599 0.1839 -0.0076 0.207 Uiso 0.335(12) 1 calc PR C 2
C76B C -0.595(4) 0.268(3) 0.099(3) 0.171(6) Uani 0.335(12) 1 d PDU C 2
H76C H -0.5468 0.2552 0.1473 0.205 Uiso 0.335(12) 1 calc PR C 2
H76D H -0.6656 0.2346 0.0838 0.205 Uiso 0.335(12) 1 calc PR C 2
C77B C -0.598(4) 0.365(3) 0.127(3) 0.168(7) Uani 0.335(12) 1 d PDU C 2
H77C H -0.6096 0.3802 0.1794 0.202 Uiso 0.335(12) 1 calc PR C 2
H77D H -0.5317 0.399 0.1346 0.202 Uiso 0.335(12) 1 calc PR C 2
C78B C -0.690(5) 0.376(4) 0.055(5) 0.171(10) Uani 0.335(12) 1 d PDU C 2
H78D H -0.6897 0.435 0.0642 0.256 Uiso 0.335(12) 1 calc PR C 2
H78E H -0.7563 0.3477 0.0526 0.256 Uiso 0.335(12) 1 calc PR C 2
H78F H -0.683 0.3528 0.0016 0.256 Uiso 0.335(12) 1 calc PR C 2
C85B C 0.125(3) 0.291(2) -0.2318(15) 0.112(5) Uani 0.5 1 d PDU D 2
H85C H 0.0562 0.2704 -0.2792 0.135 Uiso 0.5 1 calc PR D 2
H85D H 0.1752 0.2631 -0.2492 0.135 Uiso 0.5 1 calc PR D 2
C86B C 0.1580(19) 0.384(2) -0.218(3) 0.148(5) Uani 0.5 1 d PDU D 2
H86C H 0.1355 0.4148 -0.1746 0.177 Uiso 0.5 1 calc PRD D 2
H86D H 0.1206 0.3955 -0.2701 0.177 Uiso 0.5 1 calc PR D 2
C87B C 0.2757(19) 0.416(2) -0.191(3) 0.184(6) Uani 0.5 1 d PDU D 2
H87C H 0.2907 0.4069 -0.2422 0.22 Uiso 0.5 1 calc PR D 2
H87D H 0.2912 0.4763 -0.164 0.22 Uiso 0.5 1 calc PR D 2
C88B C 0.352(2) 0.380(3) -0.133(2) 0.179(7) Uani 0.5 1 d PDU D 2
H88C H 0.3125 0.3335 -0.1244 0.215 Uiso 0.5 1 calc PR D 2
H88D H 0.3886 0.4227 -0.0779 0.215 Uiso 0.5 1 calc PR D 2
C89B C 0.438(3) 0.347(2) -0.168(3) 0.206(8) Uani 0.5 1 d PDU D 2
H89C H 0.4486 0.2935 -0.159 0.247 Uiso 0.5 1 calc PR D 2
H89D H 0.4135 0.3391 -0.2289 0.247 Uiso 0.5 1 calc PR D 2
C90B C 0.540(3) 0.413(3) -0.121(3) 0.203(9) Uani 0.5 1 d PDU D 2
H90D H 0.597 0.3915 -0.1319 0.305 Uiso 0.5 1 calc PR D 2
H90E H 0.5551 0.4283 -0.0607 0.305 Uiso 0.5 1 calc PR D 2
H90F H 0.5316 0.4624 -0.1388 0.305 Uiso 0.5 1 calc PR D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 C1 C2 127.5(12) . .
O1 C1 C9 126.9(10) . .
C2 C1 C9 105.5(9) . .
C3 C2 C7 123.5(11) . .
C3 C2 C1 127.9(11) . .
C7 C2 C1 108.5(11) . .
C2 C3 C4 117.0(12) . .
C5 C4 C3 120.3(14) . .
C4 C5 C6 124.0(13) . .
C7 C6 C5 115.8(12) . .
C6 C7 C2 119.1(12) . .
C6 C7 C8 130.4(11) . .
C2 C7 C8 110.2(10) . .
C19 C8 C9 129.1(11) . .
C19 C8 C7 125.5(10) . .
C9 C8 C7 105.4(10) . .
C10 C9 C8 127.1(11) . .
C10 C9 C1 123.2(10) . .
C8 C9 C1 109.7(9) . .
C9 C10 C11 134.1(11) . .
C10 C11 C12 119.6(10) . .
C10 C11 S1 131.1(9) . .
C12 C11 S1 109.1(8) . .
C13 C12 C11 114.0(10) . .
C12 C13 C14 111.8(9) . .
C12 C13 C18 137.2(11) . .
C14 C13 C18 110.5(9) . .
C13 C14 C15 110.4(9) . .
C13 C14 S1 112.6(8) . .
C15 C14 S1 136.9(9) . .
C16 C15 C14 108.9(9) . .
C16 C15 S2 114.6(8) . .
C14 C15 S2 136.4(9) . .
C17 C16 C15 110.1(9) . .
C17 C16 C18 137.9(11) . .
C15 C16 C18 111.6(9) . .
C16 C17 C17 114.0(12) . 2_556
C16 C17 S2 135.1(8) . 2_556
C17 C17 S2 110.7(10) 2_556 2_556
C34 C18 C22 112.9(9) . .
C34 C18 C16 105.6(9) . .
C22 C18 C16 114.8(9) . .
C34 C18 C13 112.6(9) . .
C22 C18 C13 111.6(8) . .
C16 C18 C13 98.4(10) . .
C8 C19 C21 124.4(11) . .
C8 C19 C20 123.9(11) . .
C21 C19 C20 111.6(11) . .
N1 C20 C19 176.4(15) . .
N2 C21 C19 179.1(17) . .
C23 C22 C27 120 . .
C23 C22 C18 116.1(7) . .
C27 C22 C18 123.9(7) . .
C22 C23 C24 120 . .
C25 C24 C23 120 . .
C26 C25 C24 120 . .
C26 C25 C28B 117.3(18) . .
C24 C25 C28B 122.7(18) . .
C26 C25 C28 121.6(16) . .
C24 C25 C28 118.4(16) . .
C28B C25 C28 5(3) . .
C25 C26 C27 120 . .
C26 C27 C22 120 . .
C25 C28 C29 108.2(13) . .
C28 C29 C30 122.0(6) . .
C29 C30 C31 121.8(6) . .
C30 C31 C32 120.3(6) . .
C33 C32 C31 119.6(6) . .
C35 C34 C39 116.0(11) . .
C35 C34 C18 126.0(10) . .
C39 C34 C18 117.9(10) . .
C34 C35 C36 124.7(13) . .
C35 C36 C37 119.7(12) . .
C38 C37 C36 115.3(12) . .
C38 C37 C40 125.1(15) . .
C36 C37 C40 119.5(15) . .
C38 C37 C40B 109(2) . .
C36 C37 C40B 135(2) . .
C40 C37 C40B 17(3) . .
C37 C38 C39 125.6(12) . .
C38 C39 C34 118.7(11) . .
C37 C40 C41 110.4(16) . .
C42 C41 C40 111.9(16) . .
C43 C42 C41 121.2(19) . .
C42 C43 C44 111.2(18) . .
C45 C44 C43 100.9(15) . .
C14 S1 C11 92.2(6) . .
C15 S2 C17 90.4(6) . 2_556
C25 C28B C29B 109.4(19) . .
C28B C29B C30B 111.5(16) . .
C31B C30B C29B 114.2(18) . .
C30B C31B C32B 105.5(17) . .
C33B C32B C31B 102.8(18) . .
C37 C40B C41B 104(3) . .
C40B C41B C42B 122(3) . .
C43B C42B C41B 116(2) . .
C42B C43B C44B 116(2) . .
C45B C44B C43B 104(2) . .
O2 C46 C54 128.6(14) . .
O2 C46 C47 126.7(14) . .
C54 C46 C47 104.6(11) . .
C48 C47 C52 124.7(14) . .
C48 C47 C46 126.0(14) . .
C52 C47 C46 109.3(13) . .
C47 C48 C49 116.0(15) . .
C50 C49 C48 119.4(16) . .
C49 C50 C51 126.8(17) . .
C50 C51 C52 113.1(15) . .
C47 C52 C51 120.0(14) . .
C47 C52 C53 110.7(13) . .
C51 C52 C53 129.3(14) . .
C64 C53 C54 129.3(14) . .
C64 C53 C52 126.1(14) . .
C54 C53 C52 104.6(12) . .
C55 C54 C53 124.5(12) . .
C55 C54 C46 124.0(12) . .
C53 C54 C46 110.6(12) . .
C54 C55 C56 131.9(13) . .
C55 C56 C57 118.6(11) . .
C55 C56 S3 131.8(11) . .
C57 C56 S3 109.2(9) . .
C58 C57 C56 110.7(11) . .
C57 C58 C59 116.5(12) . .
C57 C58 C63 132.9(11) . .
C59 C58 C63 109.7(10) . .
C58 C59 C60 111.1(11) . .
C58 C59 S3 110.5(9) . .
C60 C59 S3 138.4(9) . .
C61 C60 C59 108.5(9) . .
C61 C60 S4 116.0(9) . .
C59 C60 S4 135.4(10) . .
C62 C61 C60 108.2(10) . .
C62 C61 C63 140.9(12) . .
C60 C61 C63 110.8(11) . .
C62 C62 C61 115.6(15) 2 .
C62 C62 S4 111.3(12) 2 2
C61 C62 S4 133.0(9) . 2
C79 C63 C67 111.8(10) . .
C79 C63 C61 110.9(11) . .
C67 C63 C61 106.9(10) . .
C79 C63 C58 110.8(11) . .
C67 C63 C58 116.0(11) . .
C61 C63 C58 99.6(9) . .
C53 C64 C66 123.7(15) . .
C53 C64 C65 122.2(16) . .
C66 C64 C65 114.0(15) . .
N3 C65 C64 168(2) . .
N4 C66 C64 177(2) . .
C68 C67 C72 114.8(12) . .
C68 C67 C63 122.8(13) . .
C72 C67 C63 122.4(12) . .
C67 C68 C69 123.7(14) . .
C68 C69 C70 121.7(14) . .
C71 C70 C69 112.8(13) . .
C71 C70 C73 124.6(19) . .
C69 C70 C73 122.5(18) . .
C71 C70 C73B 130(3) . .
C69 C70 C73B 113(3) . .
C73 C70 C73B 23(3) . .
C70 C71 C72 127.2(15) . .
C71 C72 C67 119.7(14) . .
C70 C73 C74 106.5(16) . .
C73 C74 C75 111.3(18) . .
C76 C75 C74 112.0(18) . .
C75 C76 C77 107.9(17) . .
C78 C77 C76 100.9(17) . .
C80 C79 C84 116.4(11) . .
C80 C79 C63 124.8(11) . .
C84 C79 C63 118.5(11) . .
C81 C80 C79 122.8(12) . .
C80 C81 C82 120.3(13) . .
C83 C82 C81 115.7(11) . .
C83 C82 C85 125.0(17) . .
C81 C82 C85 119.0(17) . .
C83 C82 C85B 113(2) . .
C81 C82 C85B 128(2) . .
C85 C82 C85B 15(3) . .
C82 C83 C84 123.9(13) . .
C83 C84 C79 119.4(13) . .
C82 C85 C86 108.7(16) . .
C85 C86 C87 118(2) . .
C88 C87 C86 117.8(18) . .
C87 C88 C89 111.9(16) . .
C90 C89 C88 103.4(19) . .
C59 S3 C56 92.8(6) . .
C60 S4 C62 88.8(6) . 2
C91 C92 C93 118(2) . .
C91 C93 C92 118(2) 2_565 .
C93 C91 C92 124(2) 2_565 .
C70 C73B C74B 110(3) . .
C73B C74B C75B 118(2) . .
C76B C75B C74B 117(2) . .
C75B C76B C77B 114(2) . .
C78B C77B C76B 106(2) . .
C82 C85B C86B 118(2) . .
C85B C86B C87B 115(2) . .
C88B C87B C86B 119(2) . .
C87B C88B C89B 113(2) . .
C90B C89B C88B 107(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.222(11) .
C1 C2 1.471(13) .
C1 C9 1.495(14) .
C2 C3 1.370(15) .
C2 C7 1.409(14) .
C3 C4 1.373(13) .
C4 C5 1.366(15) .
C5 C6 1.402(16) .
C6 C7 1.394(13) .
C7 C8 1.486(14) .
C8 C19 1.353(14) .
C8 C9 1.432(12) .
C9 C10 1.374(13) .
C10 C11 1.401(11) .
C11 C12 1.454(14) .
C11 S1 1.728(11) .
C12 C13 1.363(12) .
C13 C14 1.410(14) .
C13 C18 1.568(13) .
C14 C15 1.417(11) .
C14 S1 1.712(10) .
C15 C16 1.410(14) .
C15 S2 1.711(11) .
C16 C17 1.378(12) .
C16 C18 1.562(14) .
C17 C17 1.43(2) 2_556
C17 S2 1.738(11) 2_556
C18 C34 1.514(13) .
C18 C22 1.539(11) .
C19 C21 1.428(16) .
C19 C20 1.449(13) .
C20 N1 1.139(12) .
C21 N2 1.145(14) .
C22 C23 1.39 .
C22 C27 1.39 .
C23 C24 1.39 .
C24 C25 1.39 .
C25 C26 1.39 .
C25 C28B 1.502(10) .
C25 C28 1.502(10) .
C26 C27 1.39 .
C28 C29 1.539(5) .
C29 C30 1.542(5) .
C30 C31 1.543(5) .
C31 C32 1.560(5) .
C32 C33 1.549(5) .
C34 C35 1.356(11) .
C34 C39 1.403(12) .
C35 C36 1.384(12) .
C36 C37 1.403(13) .
C37 C38 1.345(12) .
C37 C40 1.501(10) .
C37 C40B 1.503(10) .
C38 C39 1.392(12) .
C40 C41 1.536(17) .
C41 C42 1.534(16) .
C42 C43 1.510(18) .
C43 C44 1.653(16) .
C44 C45 1.584(17) .
S2 C17 1.738(11) 2_556
C28B C29B 1.529(17) .
C29B C30B 1.548(16) .
C30B C31B 1.526(18) .
C31B C32B 1.637(17) .
C32B C33B 1.546(17) .
C40B C41B 1.526(18) .
C41B C42B 1.540(18) .
C42B C43B 1.510(19) .
C43B C44B 1.628(18) .
C44B C45B 1.572(18) .
C46 O2 1.204(13) .
C46 C54 1.472(15) .
C46 C47 1.499(16) .
C47 C48 1.366(16) .
C47 C52 1.378(15) .
C48 C49 1.393(16) .
C49 C50 1.360(15) .
C50 C51 1.379(17) .
C51 C52 1.429(16) .
C52 C53 1.493(16) .
C53 C64 1.345(15) .
C53 C54 1.450(14) .
C54 C55 1.385(15) .
C55 C56 1.408(14) .
C56 C57 1.479(14) .
C56 S3 1.738(11) .
C57 C58 1.351(14) .
C58 C59 1.392(13) .
C58 C63 1.576(14) .
C59 C60 1.457(13) .
C59 S3 1.717(12) .
C60 C61 1.406(14) .
C60 S4 1.697(10) .
C61 C62 1.377(14) .
C61 C63 1.572(13) .
C62 C62 1.375(19) 2
C62 S4 1.753(13) 2
C63 C79 1.514(15) .
C63 C67 1.524(14) .
C64 C66 1.423(18) .
C64 C65 1.457(16) .
C65 N3 1.149(14) .
C66 N4 1.160(17) .
C67 C68 1.385(13) .
C67 C72 1.409(13) .
C68 C69 1.388(13) .
C69 C70 1.407(15) .
C70 C71 1.366(14) .
C70 C73 1.502(10) .
C70 C73B 1.503(10) .
C71 C72 1.368(12) .
C73 C74 1.531(17) .
C74 C75 1.557(16) .
C75 C76 1.540(18) .
C76 C77 1.644(17) .
C77 C78 1.569(17) .
C79 C80 1.382(13) .
C79 C84 1.391(12) .
C80 C81 1.380(13) .
C81 C82 1.390(12) .
C82 C83 1.361(13) .
C82 C85 1.502(10) .
C82 C85B 1.502(10) .
C83 C84 1.382(13) .
C85 C86 1.531(17) .
C86 C87 1.535(17) .
C87 C88 1.528(17) .
C88 C89 1.622(18) .
C89 C90 1.564(18) .
S4 C62 1.753(13) 2
C92 C91 1.34(3) .
C92 C93 1.40(3) .
C93 C91 1.32(2) 2_565
C91 C93 1.32(2) 2_565
C95 O3 1.34(2) .
C73B C74B 1.526(18) .
C74B C75B 1.532(18) .
C75B C76B 1.532(19) .
C76B C77B 1.616(18) .
C77B C78B 1.555(18) .
C85B C86B 1.533(17) .
C86B C87B 1.540(17) .
C87B C88B 1.522(18) .
C88B C89B 1.627(18) .
C89B C90B 1.545(18) .
