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#$Date: 2025-03-04 21:25:16 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298141 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/36/1573622.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_1573622
loop_
_publ_author_name
'Wang, Yan-Bo'
'Tsai, Chia-Lin'
'Xue, Yung-Jing'
'Jiang, Bing-Huang'
'Lu, Han-Cheng'
'Hong, Jun-Cheng'
'Huang, Yu-Chi'
'Huang, Kuo-Hsiu'
'Chien, Su-Ying'
'Chen, Chih-Ping'
'Cheng, Yen-Ju'
_publ_section_title
;
 Fluorinated and methylated ortho-benzodipyrrole-based acceptors
 suppressing charge recombination and minimizing energy loss in organic
 photovoltaics.
;
_journal_issue                   7
_journal_name_full               'Chemical science'
_journal_page_first              3259
_journal_page_last               3274
_journal_paper_doi               10.1039/d4sc07146h
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C98 H118 F6 N6 O2 S4'
_chemical_formula_weight         1654.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-10-17 deposited with the CCDC.	2025-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.2920(11)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.2111(8)
_cell_length_b                   22.7564(8)
_cell_length_c                   33.5239(11)
_cell_measurement_reflns_used    13848
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      20.52
_cell_measurement_theta_min      2.20
_cell_volume                     18261.3(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            48466
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         1.901
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.8111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       needle
_exptl_crystal_F_000             7056
_exptl_crystal_size_max          0.577
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.227
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1043
_refine_ls_number_reflns         16533
_refine_ls_number_restraints     828
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.3081
_refine_ls_R_factor_gt           0.1997
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1899P)²+130.4250P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4729
_refine_ls_wR_factor_ref         0.5593
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6091
_reflns_number_total             16533
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc07146h2.cif
_cod_data_source_block           ic22087_sq
_cod_depositor_comments
'Adding full bibliography for 1573622--1573623.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1573622
_shelx_shelxl_version_number     2019/1
_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   0.910
_shelx_estimated_absorpt_t_max   0.982
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.08299(18) 0.5239(2) 0.24589(12) 0.1679(16) Uani 1 1 d . U . . .
S2 S 0.10096(14) 0.7062(2) 0.26233(10) 0.1411(12) Uani 1 1 d . U . . .
S3 S 0.35326(13) 0.39521(14) 0.44897(9) 0.1084(9) Uani 1 1 d . U . . .
S4 S 0.42521(11) 0.55026(12) 0.51100(8) 0.0941(8) Uani 1 1 d . U . . .
F1 F 0.1573(3) 0.4085(4) 0.2972(2) 0.164(3) Uani 1 1 d . U . . .
F2 F 0.2451(3) 0.3664(3) 0.3634(2) 0.134(2) Uani 1 1 d . U . . .
F3 F 0.0575(4) 1.0496(5) 0.2272(3) 0.176(3) Uani 1 1 d . U . . .
F4 F -0.0341(5) 1.0515(5) 0.1599(3) 0.207(4) Uani 1 1 d . U . . .
F5 F 0.6397(4) 0.7682(4) 0.6703(3) 0.165(3) Uani 1 1 d . U . . .
F6 F 0.7115(3) 0.6907(4) 0.7178(2) 0.165(3) Uani 1 1 d . U . . .
O1 O 0.0874(4) 0.8230(5) 0.2538(3) 0.155(3) Uani 1 1 d . U . . .
O2 O 0.4936(3) 0.6251(3) 0.5651(3) 0.121(2) Uani 1 1 d . U . . .
N1 N 0.1977(4) 0.6045(5) 0.3333(3) 0.122(2) Uani 1 1 d . U . . .
N2 N 0.3030(3) 0.5538(4) 0.4162(3) 0.108(2) Uani 1 1 d D U . . .
N3 N -0.1532(7) 0.8916(8) 0.0873(4) 0.221(7) Uani 1 1 d . U . . .
N4 N -0.1190(6) 0.7114(8) 0.1158(5) 0.181(5) Uani 1 1 d . U . . .
N5 N 0.7048(5) 0.4747(5) 0.7177(3) 0.144(4) Uani 1 1 d . U . . .
N6 N 0.5915(5) 0.3762(5) 0.6233(4) 0.141(4) Uani 1 1 d . U . . .
C1 C 0.2170(5) 0.5488(6) 0.3477(3) 0.114(3) Uani 1 1 d . U . . .
C2 C 0.1823(5) 0.5049(6) 0.3197(4) 0.121(3) Uani 1 1 d . U . . .
C3 C 0.1917(5) 0.4450(7) 0.3252(4) 0.129(4) Uani 1 1 d . U . . .
C4 C 0.2337(5) 0.4238(7) 0.3572(4) 0.124(3) Uani 1 1 d . U . . .
C5 C 0.2687(5) 0.4649(6) 0.3863(3) 0.107(3) Uani 1 1 d . U . . .
C6 C 0.2613(4) 0.5262(6) 0.3820(4) 0.112(3) Uani 1 1 d . U . . .
C7 C 0.1429(6) 0.5365(7) 0.2882(4) 0.138(4) Uani 1 1 d . U . . .
C8 C 0.1504(5) 0.5953(7) 0.2970(4) 0.129(3) Uani 1 1 d . U . . .
C9 C 0.1123(5) 0.6326(7) 0.2700(4) 0.140(4) Uani 1 1 d . U . . .
C10 C 0.0731(6) 0.5958(8) 0.2402(4) 0.154(4) Uani 1 1 d . U . . .
C11 C 0.0337(6) 0.6284(6) 0.2085(4) 0.183(6) Uani 1 1 d D U . . .
C12 C 0.0395(5) 0.6889(6) 0.2172(4) 0.142(4) Uani 1 1 d D U . . .
C13 C 0.0044(5) 0.7350(7) 0.1937(4) 0.141(4) Uani 1 1 d . U . . .
H13 H -0.027080 0.720338 0.172203 0.169 Uiso 1 1 calc R U . . .
C14 C 0.0057(5) 0.7954(8) 0.1951(3) 0.123(3) Uani 1 1 d . U . . .
C15 C 0.0460(5) 0.8366(7) 0.2234(4) 0.134(3) Uani 1 1 d . U . . .
C16 C 0.0301(5) 0.8980(8) 0.2114(4) 0.128(3) Uani 1 1 d . U . . .
C17 C 0.0557(6) 0.9472(8) 0.2282(4) 0.138(3) Uani 1 1 d . U . . .
H17 H 0.089706 0.945370 0.250800 0.165 Uiso 1 1 calc R U . . .
C18 C 0.0342(7) 0.9987(9) 0.2137(5) 0.151(4) Uani 1 1 d . U . . .
C19 C -0.0146(7) 0.9997(9) 0.1774(5) 0.161(4) Uani 1 1 d . U . . .
C20 C -0.0420(7) 0.9474(8) 0.1594(4) 0.155(4) Uani 1 1 d . U . . .
H20 H -0.074733 0.948471 0.135651 0.186 Uiso 1 1 calc R U . . .
C21 C -0.0198(5) 0.8944(8) 0.1774(3) 0.129(3) Uani 1 1 d . U . . .
C22 C -0.0359(5) 0.8349(8) 0.1670(4) 0.136(3) Uani 1 1 d . U . . .
C23 C -0.0853(6) 0.8153(9) 0.1352(4) 0.146(4) Uani 1 1 d . U . . .
C24 C -0.1215(6) 0.8597(9) 0.1084(4) 0.167(5) Uani 1 1 d . U . . .
C25 C -0.1025(6) 0.7560(11) 0.1246(5) 0.147(4) Uani 1 1 d . U . . .
C26 C 0.3149(4) 0.4548(5) 0.4221(3) 0.098(2) Uani 1 1 d . U . . .
C27 C 0.3333(4) 0.5086(5) 0.4391(3) 0.093(2) Uani 1 1 d . U . . .
C28 C 0.3821(4) 0.5031(5) 0.4757(3) 0.094(2) Uani 1 1 d . U . . .
C29 C 0.3966(4) 0.4450(5) 0.4846(3) 0.099(3) Uani 1 1 d . U . . .
C30 C 0.4445(4) 0.4363(4) 0.5192(3) 0.0884(11) Uani 1 1 d D U . . .
C31 C 0.4650(4) 0.4907(4) 0.5368(3) 0.088(2) Uani 1 1 d . U . . .
C32 C 0.5135(4) 0.4934(5) 0.5722(3) 0.091(2) Uani 1 1 d . U . . .
H32 H 0.528394 0.455724 0.581528 0.109 Uiso 1 1 calc R U . . .
C33 C 0.5443(4) 0.5387(5) 0.5964(3) 0.095(2) Uani 1 1 d . U . . .
C34 C 0.5324(5) 0.6008(5) 0.5908(3) 0.100(3) Uani 1 1 d . U . . .
C35 C 0.5771(5) 0.6324(5) 0.6246(3) 0.103(3) Uani 1 1 d . U . . .
C36 C 0.5852(5) 0.6931(6) 0.6304(4) 0.118(3) Uani 1 1 d . U . . .
H36 H 0.560378 0.720793 0.612863 0.142 Uiso 1 1 calc R U . . .
C37 C 0.6306(6) 0.7103(6) 0.6626(4) 0.125(3) Uani 1 1 d . U . . .
C38 C 0.6665(6) 0.6705(7) 0.6876(4) 0.130(4) Uani 1 1 d . U . . .
C39 C 0.6600(5) 0.6097(6) 0.6816(3) 0.119(3) Uani 1 1 d . U . . .
H39 H 0.685437 0.582472 0.699059 0.143 Uiso 1 1 calc R U . . .
C40 C 0.6140(4) 0.5916(5) 0.6486(3) 0.102(2) Uani 1 1 d . U . . .
C41 C 0.5952(4) 0.5306(5) 0.6327(3) 0.096(2) Uani 1 1 d . U . . .
C42 C 0.6204(4) 0.4797(6) 0.6508(3) 0.104(3) Uani 1 1 d . U . . .
C43 C 0.6679(5) 0.4791(6) 0.6879(3) 0.117(3) Uani 1 1 d . U . . .
C44 C 0.6029(5) 0.4217(6) 0.6352(4) 0.108(3) Uani 1 1 d . U . . .
C45 C 0.2145(4) 0.6670(5) 0.3429(3) 0.136(2) Uani 1 1 d D U . . .
H45A H 0.221812 0.673339 0.373342 0.163 Uiso 1 1 calc DR U . . .
H45B H 0.182361 0.692153 0.327895 0.163 Uiso 1 1 calc R U . . .
C46 C 0.2647(6) 0.6879(5) 0.3318(3) 0.158(3) Uani 1 1 d D U . . .
H46A H 0.295892 0.661514 0.347625 0.189 Uiso 1 1 calc R U . . .
C47 C 0.2548(6) 0.6738(7) 0.2860(4) 0.176(3) Uani 1 1 d D U . . .
H47A H 0.220421 0.693410 0.268247 0.211 Uiso 1 1 calc R U . . .
H47B H 0.250612 0.630883 0.281221 0.211 Uiso 1 1 calc R U . . .
C48 C 0.3055(6) 0.6963(8) 0.2752(4) 0.185(3) Uani 1 1 d D U . . .
H48A H 0.340047 0.676962 0.292898 0.222 Uiso 1 1 calc R U . . .
H48B H 0.309492 0.739308 0.279343 0.222 Uiso 1 1 calc R U . . .
C49 C 0.2941(6) 0.6805(8) 0.2290(4) 0.190(4) Uani 1 1 d D U . . .
H49A H 0.254801 0.688848 0.212594 0.228 Uiso 0.599(8) 1 calc R U P A 1
H49B H 0.301906 0.638416 0.225864 0.228 Uiso 0.599(8) 1 calc R U P A 1
H49C H 0.277988 0.640605 0.222955 0.228 Uiso 0.401(8) 1 calc R U P A 2
H49D H 0.268177 0.709061 0.210516 0.228 Uiso 0.401(8) 1 calc R U P A 2
C50 C 0.3339(8) 0.7194(8) 0.2144(6) 0.177(4) Uani 0.599(8) 1 d D U P A 1
H50A H 0.317792 0.729380 0.184256 0.212 Uiso 0.599(8) 1 calc R U P A 1
H50B H 0.342407 0.756229 0.230939 0.212 Uiso 0.599(8) 1 calc R U P A 1
C51 C 0.3861(7) 0.6818(11) 0.2221(8) 0.176(3) Uani 0.599(8) 1 d D U P A 1
H51A H 0.376476 0.639524 0.219236 0.211 Uiso 0.599(8) 1 calc R U P A 1
H51B H 0.412678 0.689026 0.250447 0.211 Uiso 0.599(8) 1 calc R U P A 1
C52 C 0.4108(10) 0.7015(13) 0.1880(8) 0.185(3) Uani 0.599(8) 1 d D U P A 1
H52A H 0.445001 0.679211 0.190651 0.277 Uiso 0.599(8) 1 calc R U P A 1
H52B H 0.383639 0.694371 0.160254 0.277 Uiso 0.599(8) 1 calc R U P A 1
H52C H 0.419588 0.743527 0.191247 0.277 Uiso 0.599(8) 1 calc R U P A 1
C50' C 0.3515(8) 0.6833(16) 0.2229(6) 0.177(4) Uani 0.401(8) 1 d D U P A 2
H50C H 0.374064 0.648244 0.234996 0.212 Uiso 0.401(8) 1 calc R U P A 2
H50D H 0.372014 0.719017 0.236092 0.212 Uiso 0.401(8) 1 calc R U P A 2
C51' C 0.3381(13) 0.6850(15) 0.1751(7) 0.176(3) Uani 0.401(8) 1 d D U P A 2
H51C H 0.358558 0.653874 0.165388 0.211 Uiso 0.401(8) 1 calc R U P A 2
H51D H 0.297557 0.680245 0.160779 0.211 Uiso 0.401(8) 1 calc R U P A 2
C52' C 0.3579(19) 0.7460(15) 0.1671(11) 0.185(3) Uani 0.401(8) 1 d D U P A 2
H52D H 0.351011 0.751303 0.136851 0.277 Uiso 0.401(8) 1 calc R U P A 2
H52E H 0.337466 0.775948 0.177305 0.277 Uiso 0.401(8) 1 calc R U P A 2
H52F H 0.398009 0.749775 0.181879 0.277 Uiso 0.401(8) 1 calc R U P A 2
C53 C 0.2794(5) 0.7476(4) 0.3517(4) 0.162(3) Uani 1 1 d D U . . .
H53A H 0.316585 0.759731 0.350633 0.194 Uiso 1 1 calc R U . . .
H53B H 0.280737 0.745970 0.381528 0.194 Uiso 1 1 calc R U . . .
C54 C 0.2357(6) 0.7915(5) 0.3282(5) 0.186(4) Uani 1 1 d D U . . .
H54A H 0.198411 0.780326 0.329677 0.223 Uiso 1 1 calc R U . . .
H54B H 0.233984 0.793534 0.298332 0.223 Uiso 1 1 calc R U . . .
C55 C 0.2540(6) 0.8501(5) 0.3499(5) 0.189(5) Uani 1 1 d D U . . .
H55A H 0.251827 0.849062 0.378829 0.227 Uiso 1 1 calc R U . . .
H55B H 0.293071 0.858713 0.351308 0.227 Uiso 1 1 calc R U . . .
C56 C 0.2152(6) 0.8965(4) 0.3243(5) 0.192(4) Uani 1 1 d D U . . .
H56A H 0.175888 0.887510 0.321911 0.231 Uiso 0.599(8) 1 calc R U P A 1
H56B H 0.218623 0.899324 0.295767 0.231 Uiso 0.599(8) 1 calc R U P A 1
H56C H 0.180624 0.878612 0.305443 0.231 Uiso 0.401(8) 1 calc R U P A 2
H56D H 0.233580 0.919421 0.307259 0.231 Uiso 0.401(8) 1 calc R U P A 2
C57 C 0.2340(10) 0.9536(5) 0.3487(7) 0.205(5) Uani 0.599(8) 1 d D U P A 1
H57A H 0.201861 0.980303 0.345223 0.246 Uiso 0.599(8) 1 calc R U P A 1
H57B H 0.251617 0.945487 0.378981 0.246 Uiso 0.599(8) 1 calc R U P A 1
C58 C 0.2759(11) 0.9808(8) 0.3301(10) 0.197(5) Uani 0.599(8) 1 d D U P A 1
H58A H 0.263336 0.976732 0.299126 0.237 Uiso 0.599(8) 1 calc R U P A 1
H58B H 0.313046 0.962091 0.341708 0.237 Uiso 0.599(8) 1 calc R U P A 1
C59 C 0.2782(11) 1.0456(7) 0.3430(10) 0.186(4) Uani 0.599(8) 1 d D U P A 1
H59A H 0.242762 1.065902 0.327985 0.223 Uiso 0.599(8) 1 calc R U P A 1
H59B H 0.285311 1.049576 0.373610 0.223 Uiso 0.599(8) 1 calc R U P A 1
C60 C 0.3266(12) 1.0704(9) 0.3301(11) 0.205(6) Uani 0.599(8) 1 d D U P A 1
H60A H 0.331195 1.112296 0.337239 0.307 Uiso 0.599(8) 1 calc R U P A 1
H60B H 0.361048 1.049381 0.345036 0.307 Uiso 0.599(8) 1 calc R U P A 1
H60C H 0.318804 1.065591 0.299739 0.307 Uiso 0.599(8) 1 calc R U P A 1
C57' C 0.2024(13) 0.9355(8) 0.3574(9) 0.205(5) Uani 0.401(8) 1 d D U P A 2
H57C H 0.231447 0.931313 0.385075 0.246 Uiso 0.401(8) 1 calc R U P A 2
H57D H 0.165509 0.925713 0.360354 0.246 Uiso 0.401(8) 1 calc R U P A 2
C58' C 0.2025(17) 0.9975(7) 0.3396(8) 0.197(5) Uani 0.401(8) 1 d D U P A 2
H58C H 0.164328 1.014363 0.330070 0.237 Uiso 0.401(8) 1 calc R U P A 2
H58D H 0.217967 0.997571 0.315900 0.237 Uiso 0.401(8) 1 calc R U P A 2
C59' C 0.2404(16) 1.0314(11) 0.3775(11) 0.186(4) Uani 0.401(8) 1 d D U P A 2
H59C H 0.234609 1.018350 0.403996 0.223 Uiso 0.401(8) 1 calc R U P A 2
H59D H 0.280307 1.026403 0.379850 0.223 Uiso 0.401(8) 1 calc R U P A 2
C60' C 0.2218(19) 1.0951(9) 0.3675(13) 0.205(6) Uani 0.401(8) 1 d D U P A 2
H60D H 0.243907 1.120686 0.390129 0.307 Uiso 0.401(8) 1 calc R U P A 2
H60E H 0.227519 1.106676 0.340968 0.307 Uiso 0.401(8) 1 calc R U P A 2
H60F H 0.182178 1.098685 0.364926 0.307 Uiso 0.401(8) 1 calc R U P A 2
C61 C -0.0187(5) 0.6125(5) 0.1730(4) 0.163(3) Uani 1 1 d D U . . .
H61A H -0.051874 0.615122 0.182712 0.195 Uiso 1 1 calc R U . . .
H61B H -0.023880 0.640099 0.149221 0.195 Uiso 1 1 calc R U . . .
C62 C -0.0123(5) 0.5516(5) 0.1593(4) 0.163(3) Uani 1 1 d D U . . .
H62A H -0.011263 0.523356 0.182001 0.195 Uiso 1 1 calc R U . . .
H62B H 0.022871 0.547817 0.152241 0.195 Uiso 1 1 calc R U . . .
C63 C -0.0628(6) 0.5393(5) 0.1205(4) 0.190(3) Uani 1 1 d D U . . .
H63A H -0.096107 0.561039 0.121899 0.228 Uiso 1 1 calc R U . . .
H63B H -0.054783 0.550350 0.094383 0.228 Uiso 1 1 calc R U . . .
C64 C -0.0712(6) 0.4738(5) 0.1223(5) 0.191(5) Uani 1 1 d D U . . .
H64A H -0.075693 0.462612 0.149627 0.229 Uiso 1 1 calc R U . . .
H64B H -0.038943 0.452285 0.118723 0.229 Uiso 1 1 calc R U . . .
C65 C -0.1239(6) 0.4601(5) 0.0866(5) 0.193(5) Uani 1 1 d D U . . .
H65A H -0.157354 0.472253 0.093978 0.231 Uiso 0.582(8) 1 calc R U P B 1
H65B H -0.123757 0.481000 0.060773 0.231 Uiso 0.582(8) 1 calc R U P B 1
H65C H -0.115148 0.450226 0.060626 0.231 Uiso 0.418(8) 1 calc R U P B -2
H65D H -0.150224 0.493611 0.080994 0.231 Uiso 0.418(8) 1 calc R U P B -2
C66 C -0.1238(8) 0.3946(6) 0.0802(6) 0.168(4) Uani 0.582(8) 1 d D U P B 1
H66A H -0.115063 0.373768 0.107482 0.201 Uiso 0.582(8) 1 calc R U P B 1
H66B H -0.095808 0.383441 0.066502 0.201 Uiso 0.582(8) 1 calc R U P B 1
C67 C -0.1822(8) 0.3794(8) 0.0524(5) 0.167(3) Uani 0.582(8) 1 d D U P B 1
H67A H -0.210521 0.401237 0.061301 0.200 Uiso 0.582(8) 1 calc R U P B 1
H67B H -0.189348 0.336759 0.053587 0.200 Uiso 0.582(8) 1 calc R U P B 1
C68 C -0.1840(7) 0.3974(13) 0.0083(5) 0.190(3) Uani 0.582(8) 1 d D U P B 1
H68A H -0.160321 0.371236 -0.002542 0.228 Uiso 0.582(8) 1 calc R U P B 1
H68B H -0.171129 0.438451 0.007920 0.228 Uiso 0.582(8) 1 calc R U P B 1
C69 C -0.2456(8) 0.3913(11) -0.0177(6) 0.191(4) Uani 0.582(8) 1 d D U P B 1
H69A H -0.254224 0.350610 -0.028254 0.230 Uiso 0.582(8) 1 calc R U P B 1
H69B H -0.270203 0.401799 -0.000811 0.230 Uiso 0.582(8) 1 calc R U P B 1
C70 C -0.2528(8) 0.4346(13) -0.0540(7) 0.194(4) Uani 0.582(8) 1 d D U P B 1
H70A H -0.236757 0.473414 -0.043424 0.233 Uiso 0.582(8) 1 calc R U P B 1
H70B H -0.234612 0.419630 -0.074169 0.233 Uiso 0.582(8) 1 calc R U P B 1
C71 C -0.3158(8) 0.4385(13) -0.0742(8) 0.191(4) Uani 0.582(8) 1 d D U P B 1
H71A H -0.324429 0.465690 -0.098050 0.287 Uiso 0.582(8) 1 calc R U P B 1
H71B H -0.330774 0.399525 -0.084022 0.287 Uiso 0.582(8) 1 calc R U P B 1
H71C H -0.332904 0.452923 -0.053498 0.287 Uiso 0.582(8) 1 calc R U P B 1
C66' C -0.1478(10) 0.4068(10) 0.1033(6) 0.168(4) Uani 0.418(8) 1 d D U P B -2
H66C H -0.122168 0.393556 0.130665 0.201 Uiso 0.418(8) 1 calc R U P B -2
H66D H -0.184666 0.416000 0.106401 0.201 Uiso 0.418(8) 1 calc R U P B -2
C67' C -0.1531(10) 0.3605(6) 0.0694(10) 0.167(3) Uani 0.418(8) 1 d D U P B -2
H67C H -0.154523 0.320473 0.080614 0.200 Uiso 0.418(8) 1 calc R U P B -2
H67D H -0.121394 0.362803 0.057992 0.200 Uiso 0.418(8) 1 calc R U P B -2
C68' C -0.2083(13) 0.3759(11) 0.0357(8) 0.190(3) Uani 0.418(8) 1 d D U P B -2
H68C H -0.239933 0.354036 0.040044 0.228 Uiso 0.418(8) 1 calc R U P B -2
H68D H -0.206506 0.367393 0.007141 0.228 Uiso 0.418(8) 1 calc R U P B -2
C69' C -0.2137(14) 0.4422(12) 0.0421(7) 0.191(4) Uani 0.418(8) 1 d D U P B -2
H69C H -0.247732 0.451104 0.049721 0.230 Uiso 0.418(8) 1 calc R U P B -2
H69D H -0.180659 0.457456 0.064355 0.230 Uiso 0.418(8) 1 calc R U P B -2
C70' C -0.2174(18) 0.4682(13) -0.0007(9) 0.194(4) Uani 0.418(8) 1 d D U P B -2
H70C H -0.244558 0.446339 -0.023649 0.233 Uiso 0.418(8) 1 calc R U P B -2
H70D H -0.180495 0.467664 -0.005302 0.233 Uiso 0.418(8) 1 calc R U P B -2
C71' C -0.2371(17) 0.5314(12) 0.0019(12) 0.191(4) Uani 0.418(8) 1 d D U P B -2
H71D H -0.240714 0.551815 -0.024545 0.287 Uiso 0.418(8) 1 calc R U P B -2
H71E H -0.273397 0.530800 0.006865 0.287 Uiso 0.418(8) 1 calc R U P B -2
H71F H -0.209801 0.551971 0.025079 0.287 Uiso 0.418(8) 1 calc R U P B -2
C72 C 0.3131(4) 0.6119(4) 0.4359(3) 0.149(2) Uani 1 1 d D U . . .
H72A H 0.296143 0.640945 0.413580 0.178 Uiso 1 1 calc DR U . . .
H72B H 0.354008 0.618459 0.444650 0.178 Uiso 1 1 calc R U . . .
C73 C 0.2940(4) 0.6280(5) 0.4734(3) 0.149(2) Uani 1 1 d D U . . .
H73A H 0.317243 0.606257 0.498769 0.178 Uiso 1 1 calc R U . . .
C74 C 0.2338(5) 0.6072(8) 0.4619(4) 0.197(4) Uani 1 1 d D U . . .
H74A H 0.208479 0.635593 0.442774 0.236 Uiso 1 1 calc R U . . .
H74B H 0.229462 0.568470 0.447758 0.236 Uiso 1 1 calc R U . . .
C75 C 0.2201(5) 0.6025(8) 0.5026(4) 0.213(4) Uani 1 1 d D U . . .
H75A H 0.212481 0.641773 0.512268 0.256 Uiso 0.456(8) 1 calc R U P C -1
H75B H 0.251404 0.584298 0.524814 0.256 Uiso 0.456(8) 1 calc R U P C -1
H75C H 0.232767 0.638048 0.519981 0.256 Uiso 0.544(8) 1 calc R U P C 2
H75D H 0.238658 0.567744 0.518846 0.256 Uiso 0.544(8) 1 calc R U P C 2
C76 C 0.1683(10) 0.5639(14) 0.4926(7) 0.197(4) Uani 0.456(8) 1 d D U P C -1
H76A H 0.171420 0.530047 0.474937 0.236 Uiso 0.456(8) 1 calc R U P C -1
H76B H 0.134321 0.586640 0.477691 0.236 Uiso 0.456(8) 1 calc R U P C -1
C77 C 0.1664(11) 0.5434(13) 0.5355(9) 0.213(4) Uani 0.456(8) 1 d D U P C -1
H77A H 0.202906 0.549376 0.557325 0.256 Uiso 0.456(8) 1 calc R U P C -1
H77B H 0.156154 0.501325 0.534769 0.256 Uiso 0.456(8) 1 calc R U P C -1
C78 C 0.1214(14) 0.5820(17) 0.5439(11) 0.215(4) Uani 0.456(8) 1 d D U P C -1
H78A H 0.123448 0.622734 0.534173 0.258 Uiso 0.456(8) 1 calc R U P C -1
H78B H 0.125102 0.582535 0.574148 0.258 Uiso 0.456(8) 1 calc R U P C -1
C79 C 0.0667(11) 0.552(2) 0.5183(16) 0.215(4) Uani 0.456(8) 1 d D U P C -1
H79A H 0.034966 0.574302 0.521725 0.323 Uiso 0.456(8) 1 calc R U P C -1
H79B H 0.064210 0.551845 0.488498 0.323 Uiso 0.456(8) 1 calc R U P C -1
H79C H 0.065851 0.511944 0.528177 0.323 Uiso 0.456(8) 1 calc R U P C -1
C76' C 0.1572(6) 0.5964(13) 0.4906(6) 0.197(4) Uani 0.544(8) 1 d D U P C 2
H76C H 0.143906 0.562651 0.471464 0.236 Uiso 0.544(8) 1 calc R U P C 2
H76D H 0.138404 0.632548 0.476677 0.236 Uiso 0.544(8) 1 calc R U P C 2
C77' C 0.1459(10) 0.5864(14) 0.5324(7) 0.213(4) Uani 0.544(8) 1 d D U P C 2
H77C H 0.180240 0.573912 0.554577 0.256 Uiso 0.544(8) 1 calc R U P C 2
H77D H 0.131380 0.622614 0.541729 0.256 Uiso 0.544(8) 1 calc R U P C 2
C78' C 0.1019(15) 0.5376(13) 0.5225(10) 0.215(4) Uani 0.544(8) 1 d D U P C 2
H78C H 0.119596 0.498342 0.525692 0.258 Uiso 0.544(8) 1 calc R U P C 2
H78D H 0.075837 0.541556 0.493529 0.258 Uiso 0.544(8) 1 calc R U P C 2
C79' C 0.0714(13) 0.5472(16) 0.5551(11) 0.215(4) Uani 0.544(8) 1 d D U P C 2
H79D H 0.042008 0.517581 0.551225 0.323 Uiso 0.544(8) 1 calc R U P C 2
H79E H 0.098138 0.543622 0.583450 0.323 Uiso 0.544(8) 1 calc R U P C 2
H79F H 0.054708 0.586511 0.551529 0.323 Uiso 0.544(8) 1 calc R U P C 2
C80 C 0.3021(6) 0.6929(5) 0.4809(5) 0.193(2) Uani 1 1 d D U . . .
H80A H 0.286020 0.705253 0.503016 0.231 Uiso 1 1 calc R U . . .
H80B H 0.282699 0.714682 0.454854 0.231 Uiso 1 1 calc R U . . .
C81 C 0.3643(6) 0.7069(6) 0.4947(6) 0.193(3) Uani 1 1 d D U . . .
H81A H 0.377622 0.698204 0.470461 0.232 Uiso 1 1 calc R U . . .
H81B H 0.382978 0.678404 0.517015 0.232 Uiso 1 1 calc R U . . .
C82 C 0.3864(6) 0.7678(5) 0.5108(5) 0.194(3) Uani 1 1 d D U . . .
H82A H 0.359604 0.798756 0.496360 0.232 Uiso 0.456(8) 1 calc R U P C 1
H82B H 0.392940 0.770921 0.541453 0.232 Uiso 0.456(8) 1 calc R U P C 1
H82C H 0.380243 0.795873 0.487232 0.232 Uiso 0.544(8) 1 calc R U P C 2
8H2D H 0.367441 0.782923 0.530536 0.232 Uiso 0.544(8) 1 calc R U P C 2
C83 C 0.4410(7) 0.7734(7) 0.5007(10) 0.197(3) Uani 0.456(8) 1 d D U P C 1
H83A H 0.448882 0.737324 0.487053 0.236 Uiso 0.456(8) 1 calc R U P C 1
H83B H 0.472686 0.781249 0.526383 0.236 Uiso 0.456(8) 1 calc R U P C 1
C84 C 0.4303(13) 0.8259(10) 0.4705(7) 0.193(2) Uani 0.456(8) 1 d D U P C 1
H84A H 0.463268 0.834224 0.461429 0.231 Uiso 0.456(8) 1 calc R U P C 1
H84B H 0.397502 0.818795 0.445415 0.231 Uiso 0.456(8) 1 calc R U P C 1
C85 C 0.4192(12) 0.8761(9) 0.4971(10) 0.193(3) Uani 0.456(8) 1 d D U P C 1
H85A H 0.396421 0.907359 0.479128 0.232 Uiso 0.456(8) 1 calc R U P C 1
H85B H 0.399668 0.861798 0.516647 0.232 Uiso 0.456(8) 1 calc R U P C 1
C86 C 0.4775(14) 0.8986(9) 0.5210(11) 0.194(3) Uani 0.456(8) 1 d D U P C 1
H86A H 0.473374 0.931846 0.538887 0.232 Uiso 0.456(8) 1 calc R U P C 1
H86B H 0.494390 0.914347 0.500321 0.232 Uiso 0.456(8) 1 calc R U P C 1
C87 C 0.5186(16) 0.8547(16) 0.5490(12) 0.197(3) Uani 0.456(8) 1 d D U P C 1
H87A H 0.554270 0.874305 0.562584 0.295 Uiso 0.456(8) 1 calc R U P C 1
H87B H 0.503318 0.839554 0.570526 0.295 Uiso 0.456(8) 1 calc R U P C 1
H87C H 0.524417 0.821986 0.531807 0.295 Uiso 0.456(8) 1 calc R U P C 1
C83' C 0.4484(7) 0.7592(7) 0.5331(10) 0.197(3) Uani 0.544(8) 1 d D U P C 2
H83C H 0.454889 0.744471 0.562039 0.236 Uiso 0.544(8) 1 calc R U P C 2
H83D H 0.464387 0.730677 0.517680 0.236 Uiso 0.544(8) 1 calc R U P C 2
C84' C 0.4747(6) 0.8194(8) 0.5338(10) 0.193(2) Uani 0.544(8) 1 d D U P C 2
H84C H 0.452356 0.850042 0.542124 0.231 Uiso 0.544(8) 1 calc R U P C 2
H84D H 0.477863 0.829390 0.505924 0.231 Uiso 0.544(8) 1 calc R U P C 2
C85' C 0.5324(8) 0.8134(12) 0.5666(7) 0.193(3) Uani 0.544(8) 1 d D U P C 2
H85C H 0.538018 0.843567 0.588804 0.232 Uiso 0.544(8) 1 calc R U P C 2
H85D H 0.537282 0.773982 0.579763 0.232 Uiso 0.544(8) 1 calc R U P C 2
C86' C 0.5730(8) 0.8224(14) 0.5418(10) 0.194(3) Uani 0.544(8) 1 d D U P C 2
H86C H 0.577383 0.865329 0.539020 0.232 Uiso 0.544(8) 1 calc R U P C 2
H86D H 0.554823 0.807012 0.513084 0.232 Uiso 0.544(8) 1 calc R U P C 2
C87' C 0.6321(11) 0.7956(13) 0.5576(11) 0.197(3) Uani 0.544(8) 1 d D U P C 2
H87D H 0.652610 0.805559 0.538105 0.295 Uiso 0.544(8) 1 calc R U P C 2
H87E H 0.651970 0.811496 0.585519 0.295 Uiso 0.544(8) 1 calc R U P C 2
H87F H 0.629273 0.752825 0.559425 0.295 Uiso 0.544(8) 1 calc R U P C 2
C88 C 0.4700(4) 0.3763(4) 0.5326(3) 0.110(2) Uani 1 1 d D U . . .
H88A H 0.465268 0.350651 0.507897 0.132 Uiso 1 1 calc R U . . .
H88B H 0.510409 0.379849 0.548105 0.132 Uiso 1 1 calc R U . . .
C89 C 0.4389(7) 0.3513(5) 0.5609(5) 0.198(3) Uani 1 1 d D U . . .
H89A H 0.399408 0.364281 0.551666 0.238 Uiso 1 1 calc R U . . .
H89B H 0.456717 0.363404 0.590467 0.238 Uiso 1 1 calc R U . . .
C90 C 0.4433(6) 0.2844(5) 0.5558(5) 0.207(4) Uani 1 1 d D U . . .
H90A H 0.415102 0.263181 0.565248 0.248 Uiso 0.480(8) 1 calc R U P D -1
H90B H 0.438600 0.273769 0.526250 0.248 Uiso 0.480(8) 1 calc R U P D -1
H90C H 0.411467 0.263726 0.560883 0.248 Uiso 0.520(8) 1 calc R U P D -2
H90D H 0.444460 0.274361 0.527351 0.248 Uiso 0.520(8) 1 calc R U P D -2
C91 C 0.5024(7) 0.2713(9) 0.5842(7) 0.217(3) Uani 0.480(8) 1 d D U P D -1
H91A H 0.527202 0.305697 0.586527 0.260 Uiso 0.480(8) 1 calc R U P D -1
H91B H 0.518566 0.237159 0.573782 0.260 Uiso 0.480(8) 1 calc R U P D -1
C92 C 0.4932(13) 0.2575(11) 0.6265(5) 0.212(4) Uani 0.480(8) 1 d D U P D -1
H92A H 0.516332 0.283292 0.649068 0.255 Uiso 0.480(8) 1 calc R U P D -1
H92B H 0.453457 0.262176 0.624586 0.255 Uiso 0.480(8) 1 calc R U P D -1
C93 C 0.5116(16) 0.1935(10) 0.6344(8) 0.194(4) Uani 0.480(8) 1 d D U P D -1
H93A H 0.483367 0.166851 0.615919 0.233 Uiso 0.480(8) 1 calc R U P D -1
H93B H 0.547818 0.187095 0.629398 0.233 Uiso 0.480(8) 1 calc R U P D -1
C94 C 0.5169(13) 0.1832(12) 0.6803(7) 0.187(5) Uani 0.480(8) 1 d D U P D -1
H94A H 0.504099 0.218034 0.692470 0.225 Uiso 0.480(8) 1 calc R U P D -1
H94B H 0.556031 0.174477 0.696977 0.225 Uiso 0.480(8) 1 calc R U P D -1
C95 C 0.4793(17) 0.1304(16) 0.6797(6) 0.206(4) Uani 0.480(8) 1 d D U P D -1
H95A H 0.487384 0.097924 0.662818 0.247 Uiso 0.480(8) 1 calc R U P D -1
H95B H 0.439359 0.141306 0.667847 0.247 Uiso 0.480(8) 1 calc R U P D -1
C96 C 0.4936(14) 0.1129(14) 0.7258(7) 0.198(3) Uani 0.480(8) 1 d D U P D -1
H96A H 0.459749 0.112878 0.734871 0.238 Uiso 0.480(8) 1 calc R U P D -1
H96B H 0.510850 0.073387 0.730778 0.238 Uiso 0.480(8) 1 calc R U P D -1
C97 C 0.5348(15) 0.1599(11) 0.7492(8) 0.214(4) Uani 0.480(8) 1 d D U P D -1
H97A H 0.515045 0.194553 0.755414 0.256 Uiso 0.480(8) 1 calc R U P D -1
H97B H 0.559089 0.172608 0.732604 0.256 Uiso 0.480(8) 1 calc R U P D -1
C98 C 0.5687(14) 0.1288(16) 0.7896(9) 0.217(3) Uani 0.480(8) 1 d D U P D -1
H98A H 0.596793 0.155861 0.806938 0.325 Uiso 0.480(8) 1 calc R U P D -1
H98B H 0.543710 0.116160 0.805176 0.325 Uiso 0.480(8) 1 calc R U P D -1
H98C H 0.587422 0.094380 0.782538 0.325 Uiso 0.480(8) 1 calc R U P D -1
C91' C 0.4979(9) 0.2690(7) 0.5891(10) 0.217(3) Uani 0.520(8) 1 d D U P D -2
H91C H 0.498264 0.283141 0.617086 0.260 Uiso 0.520(8) 1 calc R U P D -2
H91D H 0.530063 0.286136 0.582241 0.260 Uiso 0.520(8) 1 calc R U P D -2
C92' C 0.4992(9) 0.2015(7) 0.5877(9) 0.212(4) Uani 0.520(8) 1 d D U P D -2
H92C H 0.476132 0.183986 0.603699 0.255 Uiso 0.520(8) 1 calc R U P D -2
H92D H 0.485915 0.186789 0.558416 0.255 Uiso 0.520(8) 1 calc R U P D -2
C93' C 0.5614(9) 0.1880(11) 0.6085(6) 0.194(4) Uani 0.520(8) 1 d D U P D -2
H93C H 0.569405 0.145791 0.606111 0.233 Uiso 0.520(8) 1 calc R U P D -2
H93D H 0.584981 0.211661 0.595900 0.233 Uiso 0.520(8) 1 calc R U P D -2
C94' C 0.5709(11) 0.2054(9) 0.6544(7) 0.187(5) Uani 0.520(8) 1 d D U P D -2
H94C H 0.535853 0.218985 0.658698 0.225 Uiso 0.520(8) 1 calc R U P D -2
H94D H 0.599458 0.236784 0.663329 0.225 Uiso 0.520(8) 1 calc R U P D -2
C95' C 0.5915(9) 0.1480(12) 0.6780(7) 0.206(4) Uani 0.520(8) 1 d D U P D -2
H95C H 0.609418 0.122394 0.662066 0.247 Uiso 0.520(8) 1 calc R U P D -2
H95D H 0.618307 0.155708 0.706163 0.247 Uiso 0.520(8) 1 calc R U P D -2
C96' C 0.5377(12) 0.1205(10) 0.6811(9) 0.198(3) Uani 0.520(8) 1 d D U P D -2
H96C H 0.505924 0.128683 0.655553 0.238 Uiso 0.520(8) 1 calc R U P D -2
H96D H 0.541801 0.077456 0.685127 0.238 Uiso 0.520(8) 1 calc R U P D -2
C97' C 0.5291(12) 0.1499(17) 0.7195(8) 0.214(4) Uani 0.520(8) 1 d D U P D -2
H97C H 0.562988 0.171677 0.735787 0.256 Uiso 0.520(8) 1 calc R U P D -2
H97D H 0.519572 0.120688 0.737971 0.256 Uiso 0.520(8) 1 calc R U P D -2
C98' C 0.4801(16) 0.1921(15) 0.7003(12) 0.217(3) Uani 0.520(8) 1 d D U P D -2
H98D H 0.471334 0.213417 0.722894 0.325 Uiso 0.520(8) 1 calc R U P D -2
H98E H 0.490398 0.220235 0.681873 0.325 Uiso 0.520(8) 1 calc R U P D -2
H98F H 0.447309 0.169630 0.684040 0.325 Uiso 0.520(8) 1 calc R U P 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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
C10 S1 C7 89.6(7) . . ?
C9 S2 C12 88.3(6) . . ?
C26 S3 C29 88.7(5) . . ?
C28 S4 C31 89.8(5) . . ?
C1 N1 C8 105.7(10) . . ?
C1 N1 C45 138.6(9) . . ?
C8 N1 C45 115.4(10) . . ?
C27 N2 C6 105.1(9) . . ?
C27 N2 C72 115.9(8) . . ?
C6 N2 C72 137.5(9) . . ?
N1 C1 C6 135.4(11) . . ?
N1 C1 C2 109.0(10) . . ?
C6 C1 C2 115.6(12) . . ?
C3 C2 C7 131.0(12) . . ?
C3 C2 C1 123.1(11) . . ?
C7 C2 C1 105.9(13) . . ?
C4 C3 F1 120.7(14) . . ?
C4 C3 C2 121.3(12) . . ?
F1 C3 C2 117.9(11) . . ?
F2 C4 C3 123.6(12) . . ?
F2 C4 C5 118.2(11) . . ?
C3 C4 C5 118.2(14) . . ?
C26 C5 C6 107.3(10) . . ?
C26 C5 C4 129.9(12) . . ?
C6 C5 C4 122.7(11) . . ?
C5 C6 C1 119.1(11) . . ?
C5 C6 N2 108.2(9) . . ?
C1 C6 N2 132.8(12) . . ?
C8 C7 C2 108.7(11) . . ?
C8 C7 S1 111.2(10) . . ?
C2 C7 S1 139.4(13) . . ?
C7 C8 C9 115.8(12) . . ?
C7 C8 N1 110.4(12) . . ?
C9 C8 N1 133.7(14) . . ?
C8 C9 C10 106.5(14) . . ?
C8 C9 S2 138.5(11) . . ?
C10 C9 S2 115.0(10) . . ?
C11 C10 C9 112.6(14) . . ?
C11 C10 S1 130.5(11) . . ?
C9 C10 S1 116.7(11) . . ?
C12 C11 C10 110.8(10) . . ?
C12 C11 C61 113.8(11) . . ?
C10 C11 C61 134.2(12) . . ?
C11 C12 C13 126.6(12) . . ?
C11 C12 S2 112.8(8) . . ?
C13 C12 S2 120.6(10) . . ?
C14 C13 C12 135.0(11) . . ?
C13 C14 C22 125.7(12) . . ?
C13 C14 C15 131.0(12) . . ?
C22 C14 C15 103.4(13) . . ?
O1 C15 C16 122.9(13) . . ?
O1 C15 C14 126.6(15) . . ?
C16 C15 C14 110.5(11) . . ?
C17 C16 C21 125.7(16) . . ?
C17 C16 C15 129.0(13) . . ?
C21 C16 C15 105.3(14) . . ?
C18 C17 C16 120.3(16) . . ?
F3 C18 C17 124.7(17) . . ?
F3 C18 C19 116.7(18) . . ?
C17 C18 C19 118(2) . . ?
F4 C19 C20 119.4(16) . . ?
F4 C19 C18 119(2) . . ?
C20 C19 C18 121.6(18) . . ?
C21 C20 C19 118.0(15) . . ?
C20 C21 C16 116.1(16) . . ?
C20 C21 C22 132.4(13) . . ?
C16 C21 C22 111.4(14) . . ?
C21 C22 C23 126.3(14) . . ?
C21 C22 C14 109.4(12) . . ?
C23 C22 C14 124.3(16) . . ?
C25 C23 C22 127.2(14) . . ?
C25 C23 C24 114.7(13) . . ?
C22 C23 C24 118.0(17) . . ?
N3 C24 C23 175(2) . . ?
N4 C25 C23 176(2) . . ?
C27 C26 C5 106.9(10) . . ?
C27 C26 S3 114.8(8) . . ?
C5 C26 S3 138.3(9) . . ?
C26 C27 N2 112.4(9) . . ?
C26 C27 C28 111.3(10) . . ?
N2 C27 C28 136.1(10) . . ?
C29 C28 C27 111.4(9) . . ?
C29 C28 S4 112.6(7) . . ?
C27 C28 S4 136.0(9) . . ?
C28 C29 C30 114.5(9) . . ?
C28 C29 S3 113.9(8) . . ?
C30 C29 S3 131.6(9) . . ?
C31 C30 C29 109.6(8) . . ?
C31 C30 C88 127.2(9) . . ?
C29 C30 C88 123.2(9) . . ?
C30 C31 C32 120.2(9) . . ?
C30 C31 S4 113.5(7) . . ?
C32 C31 S4 126.3(8) . . ?
C33 C32 C31 134.7(10) . . ?
C32 C33 C34 126.4(9) . . ?
C32 C33 C41 125.0(10) . . ?
C34 C33 C41 108.6(9) . . ?
O2 C34 C33 128.7(10) . . ?
O2 C34 C35 124.2(11) . . ?
C33 C34 C35 107.1(9) . . ?
C40 C35 C36 122.8(10) . . ?
C40 C35 C34 109.0(10) . . ?
C36 C35 C34 128.1(11) . . ?
C37 C36 C35 116.2(13) . . ?
F5 C37 C36 118.8(14) . . ?
F5 C37 C38 119.4(12) . . ?
C36 C37 C38 121.9(13) . . ?
F6 C38 C37 118.5(13) . . ?
F6 C38 C39 118.6(13) . . ?
C37 C38 C39 122.8(12) . . ?
C40 C39 C38 116.0(12) . . ?
C35 C40 C39 120.3(11) . . ?
C35 C40 C41 109.5(9) . . ?
C39 C40 C41 130.1(11) . . ?
C42 C41 C33 129.2(10) . . ?
C42 C41 C40 124.9(9) . . ?
C33 C41 C40 105.8(9) . . ?
C41 C42 C44 124.7(9) . . ?
C41 C42 C43 122.6(11) . . ?
C44 C42 C43 112.7(11) . . ?
N5 C43 C42 175.2(15) . . ?
N6 C44 C42 177.1(14) . . ?
N1 C45 C46 116.9(9) . . ?
C45 C46 C53 106.5(8) . . ?
C45 C46 C47 107.5(8) . . ?
C53 C46 C47 125.5(11) . . ?
C46 C47 C48 106.8(8) . . ?
C47 C48 C49 105.0(8) . . ?
C50' C49 C48 104.0(8) . . ?
C48 C49 C50 104.8(8) . . ?
C51 C50 C49 103.8(9) . . ?
C50 C51 C52 104.0(9) . . ?
C49 C50' C51' 103.6(9) . . ?
C52' C51' C50' 103.4(9) . . ?
C46 C53 C54 109.1(8) . . ?
C53 C54 C55 105.6(8) . . ?
C56 C55 C54 107.3(8) . . ?
C55 C56 C57 104.8(9) . . ?
C55 C56 C57' 103.9(9) . . ?
C58 C57 C56 105.5(9) . . ?
C57 C58 C59 104.2(9) . . ?
C60 C59 C58 103.8(9) . . ?
C56 C57' C58' 103.0(9) . . ?
C57' C58' C59' 102.6(9) . . ?
C60' C59' C58' 103.0(9) . . ?
C62 C61 C11 108.2(8) . . ?
C61 C62 C63 106.9(7) . . ?
C64 C63 C62 103.7(7) . . ?
C63 C64 C65 105.8(8) . . ?
C66 C65 C64 106.1(8) . . ?
C64 C65 C66' 102.9(8) . . ?
C65 C66 C67 105.7(9) . . ?
C66 C67 C68 105.3(9) . . ?
C67 C68 C69 104.1(9) . . ?
C70 C69 C68 103.8(9) . . ?
C71 C70 C69 103.8(9) . . ?
C67' C66' C65 103.2(9) . . ?
C66' C67' C68' 103.8(9) . . ?
C67' C68' C69' 102.8(8) . . ?
C70' C69' C68' 103.3(9) . . ?
C69' C70' C71' 103.7(9) . . ?
N2 C72 C73 122.3(9) . . ?
C80 C73 C74 114.9(12) . . ?
C80 C73 C72 108.4(7) . . ?
C74 C73 C72 105.4(7) . . ?
C75 C74 C73 106.7(8) . . ?
C74 C75 C76' 106.5(8) . . ?
C74 C75 C76 105.3(8) . . ?
C75 C76 C77 104.3(9) . . ?
C76 C77 C78 104.0(9) . . ?
C77 C78 C79 103.5(9) . . ?
C75 C76' C77' 104.5(9) . . ?
C78' C77' C76' 103.8(9) . . ?
C77' C78' C79' 103.4(9) . . ?
C73 C80 C81 109.1(8) . . ?
C80 C81 C82 121.4(11) . . ?
C83' C82 C81 105.1(8) . . ?
C83 C82 C81 104.5(8) . . ?
C82 C83 C84 103.1(9) . . ?
C85 C84 C83 103.0(9) . . ?
C86 C85 C84 103.6(9) . . ?
C85 C86 C87 117(2) . . ?
C84' C83' C82 105.5(9) . . ?
C83' C84' C85' 104.1(9) . . ?
C86' C85' C84' 104.3(9) . . ?
C85' C86' C87' 120(3) . . ?
C89 C88 C30 105.5(7) . . ?
C88 C89 C90 103.4(8) . . ?
C91' C90 C89 103.1(8) . . ?
C91 C90 C89 102.4(8) . . ?
C90 C91 C92 102.4(9) . . ?
C93 C92 C91 103.3(9) . . ?
C94 C93 C92 104.3(9) . . ?
C93 C94 C95 104.5(9) . . ?
C94 C95 C96 104.0(8) . . ?
C97 C96 C95 104.0(8) . . ?
C96 C97 C98 103.4(9) . . ?
C90 C91' C92' 103.4(9) . . ?
C93' C92' C91' 102.4(9) . . ?
C94' C93' C92' 102.8(9) . . ?
C93' C94' C95' 102.6(9) . . ?
C96' C95' C94' 102.8(9) . . ?
C97' C96' C95' 104.0(9) . . ?
C96' C97' C98' 103.4(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C10 1.658(17) . ?
S1 C7 1.740(12) . ?
S2 C9 1.705(16) . ?
S2 C12 1.837(12) . ?
S3 C26 1.743(11) . ?
S3 C29 1.756(11) . ?
S4 C28 1.711(10) . ?
S4 C31 1.746(10) . ?
F1 C3 1.346(13) . ?
F2 C4 1.339(15) . ?
F3 C18 1.313(18) . ?
F4 C19 1.339(18) . ?
F5 C37 1.349(14) . ?
F6 C38 1.342(13) . ?
O1 C15 1.248(13) . ?
O2 C34 1.215(12) . ?
N1 C1 1.389(15) . ?
N1 C8 1.426(14) . ?
N1 C45 1.490(14) . ?
N2 C27 1.366(12) . ?
N2 C6 1.433(13) . ?
N2 C72 1.465(8) . ?
N3 C24 1.146(18) . ?
N4 C25 1.10(2) . ?
N5 C43 1.137(13) . ?
N6 C44 1.115(14) . ?
C1 C6 1.424(15) . ?
C1 C2 1.459(16) . ?
C2 C3 1.387(17) . ?
C2 C7 1.401(17) . ?
C3 C4 1.337(16) . ?
C4 C5 1.438(16) . ?
C5 C26 1.404(14) . ?
C5 C6 1.409(16) . ?
C7 C8 1.372(18) . ?
C8 C9 1.385(17) . ?
C9 C10 1.433(19) . ?
C10 C11 1.414(18) . ?
C11 C12 1.404(9) . ?
C11 C61 1.519(9) . ?
C12 C13 1.439(17) . ?
C13 C14 1.376(18) . ?
C14 C22 1.474(18) . ?
C14 C15 1.484(18) . ?
C15 C16 1.475(19) . ?
C16 C17 1.328(19) . ?
C16 C21 1.408(16) . ?
C17 C18 1.32(2) . ?
C18 C19 1.43(2) . ?
C19 C20 1.41(2) . ?
C20 C21 1.384(19) . ?
C21 C22 1.425(19) . ?
C22 C23 1.434(18) . ?
C23 C25 1.43(2) . ?
C23 C24 1.46(2) . ?
C26 C27 1.370(14) . ?
C27 C28 1.444(13) . ?
C28 C29 1.380(14) . ?
C29 C30 1.400(13) . ?
C30 C31 1.397(13) . ?
C30 C88 1.519(8) . ?
C31 C32 1.413(12) . ?
C32 C33 1.388(13) . ?
C33 C34 1.446(14) . ?
C33 C41 1.477(13) . ?
C34 C35 1.506(14) . ?
C35 C40 1.379(15) . ?
C35 C36 1.402(15) . ?
C36 C37 1.361(16) . ?
C37 C38 1.364(18) . ?
C38 C39 1.401(17) . ?
C39 C40 1.390(14) . ?
C40 C41 1.508(15) . ?
C41 C42 1.368(15) . ?
C42 C44 1.438(17) . ?
C42 C43 1.429(14) . ?
C45 C46 1.503(13) . ?
C46 C53 1.507(8) . ?
C46 C47 1.511(9) . ?
C47 C48 1.522(9) . ?
C48 C49 1.526(9) . ?
C49 C50' 1.524(10) . ?
C49 C50 1.529(9) . ?
C50 C51 1.522(10) . ?
C51 C52 1.530(10) . ?
C50' C51' 1.531(10) . ?
C51' C52' 1.526(10) . ?
C53 C54 1.512(9) . ?
C54 C55 1.519(9) . ?
C55 C56 1.511(9) . ?
C56 C57 1.529(10) . ?
C56 C57' 1.531(10) . ?
C57 C58 1.517(10) . ?
C58 C59 1.532(10) . ?
C59 C60 1.527(10) . ?
C57' C58' 1.533(10) . ?
C58' C59' 1.537(10) . ?
C59' C60' 1.527(10) . ?
C61 C62 1.485(8) . ?
C62 C63 1.534(8) . ?
C63 C64 1.508(9) . ?
C64 C65 1.514(9) . ?
C65 C66 1.507(9) . ?
C65 C66' 1.535(10) . ?
C66 C67 1.514(9) . ?
C67 C68 1.521(10) . ?
C68 C69 1.531(10) . ?
C69 C70 1.532(10) . ?
C70 C71 1.522(10) . ?
C66' C67' 1.523(10) . ?
C67' C68' 1.533(10) . ?
C68' C69' 1.536(10) . ?
C69' C70' 1.527(10) . ?
C70' C71' 1.532(10) . ?
C72 C73 1.524(8) . ?
C73 C80 1.502(9) . ?
C73 C74 1.522(9) . ?
C74 C75 1.512(9) . ?
C75 C76' 1.514(10) . ?
C75 C76 1.521(10) . ?
C76 C77 1.527(10) . ?
C77 C78 1.528(10) . ?
C78 C79 1.533(10) . ?
C76' C77' 1.532(10) . ?
C77' C78' 1.531(10) . ?
C78' C79' 1.537(10) . ?
C80 C81 1.523(9) . ?
C81 C82 1.529(9) . ?
C82 C83' 1.521(10) . ?
C82 C83 1.524(10) . ?
C83 C84 1.533(10) . ?
C84 C85 1.529(10) . ?
C85 C86 1.524(10) . ?
C86 C87 1.530(10) . ?
C83' C84' 1.518(10) . ?
C84' C85' 1.531(10) . ?
C85' C86' 1.522(10) . ?
C86' C87' 1.542(10) . ?
C88 C89 1.518(9) . ?
C89 C90 1.540(9) . ?
C90 C91' 1.516(10) . ?
C90 C91 1.526(10) . ?
C91 C92 1.539(10) . ?
C92 C93 1.526(10) . ?
C93 C94 1.522(10) . ?
C94 C95 1.526(10) . ?
C95 C96 1.529(9) . ?
C96 C97 1.525(10) . ?
C97 C98 1.530(10) . ?
C91' C92' 1.538(10) . ?
C92' C93' 1.535(10) . ?
C93' C94' 1.531(10) . ?
C94' C95' 1.531(10) . ?
C95' C96' 1.527(10) . ?
C96' C97' 1.523(10) . ?
C97' C98' 1.537(10) . ?
