#------------------------------------------------------------------------------
#$Date: 2022-11-30 00:55:49 +0200 (Wed, 30 Nov 2022) $
#$Revision: 279629 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/10/7131049.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_7131049
loop_
_publ_author_name
'Udaya, Hosahalli S.'
'Basavarajappa, Ashokkumar'
'Gopalakrishna, Tullimilli Y.'
'Anand, Venkataramanarao G.'
_publ_section_title
;
 Topoisomers and aromaticity of a redox active 50π core-modified
 isophlorinoid.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d2cc05637b
_journal_year                    2022
_chemical_formula_moiety         'C110 H20 F49.21 S10, C O S, 4(C2 H6 O S)'
_chemical_formula_sum            'C119 H44 F49.21 O5 S15'
_chemical_formula_weight         2969.43
_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
;
2022-11-15 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.380(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.114(10)
_cell_length_b                   17.231(4)
_cell_length_c                   21.376(6)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.83
_cell_measurement_theta_min      2.25
_cell_volume                     11755(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            92329
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.250
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'Mettalic green'
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_description       Block
_exptl_crystal_F_000             5923.4
_exptl_crystal_size_max          0.141
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.113
_refine_diff_density_max         1.477
_refine_diff_density_min         -1.575
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     967
_refine_ls_number_reflns         10340
_refine_ls_number_restraints     360
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1473
_refine_ls_R_factor_gt           0.0993
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1804P)²+142.8711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2625
_refine_ls_wR_factor_ref         0.3331
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6744
_reflns_number_total             10349
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc05637b2.cif
_cod_data_source_block           10_DMSO
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7131049
_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.
;
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
C26 C 0.2777(6) 0.4087(13) 0.5761(11) 0.049(5) Uani 0.605(11) 1 d . U P A .
C27 C 0.2502(7) 0.3445(11) 0.5812(12) 0.072(5) Uani 0.605(11) 1 d . U P A .
C28 C 0.2416(8) 0.3200(13) 0.6438(13) 0.077(6) Uani 0.605(11) 1 d . U P . .
C29 C 0.2627(9) 0.3570(14) 0.6972(12) 0.094(8) Uani 0.605(11) 1 d . U P A .
C30 C 0.2866(8) 0.4146(17) 0.6916(12) 0.090(6) Uani 0.605(11) 1 d . U P . .
C31 C 0.2947(8) 0.4373(16) 0.6301(10) 0.073(6) Uani 0.605(11) 1 d . U P A .
C1 C 0.2439(3) 0.5935(5) 0.4092(4) 0.052(2) Uani 1 1 d . . . . .
H1 H 0.243103 0.623644 0.371920 0.062 Uiso 1 1 calc R U . . .
C2 C 0.2717(3) 0.5344(5) 0.4231(4) 0.059(2) Uani 1 1 d . . . . .
H2 H 0.292442 0.521162 0.396423 0.071 Uiso 1 1 calc R U . . .
C3 C 0.2677(3) 0.4948(5) 0.4789(4) 0.0488(19) Uani 1 1 d . . . . .
C4 C 0.2907(2) 0.4325(4) 0.5090(4) 0.0457(18) Uani 1 1 d . . . . .
C5 C 0.3265(2) 0.3972(4) 0.4896(4) 0.0412(17) Uani 1 1 d . . . . .
C6 C 0.3509(2) 0.3380(5) 0.5222(4) 0.0478(19) Uani 1 1 d . . . . .
H6 H 0.344772 0.317680 0.561460 0.057 Uiso 1 1 calc R U . . .
C7 C 0.3841(2) 0.3127(4) 0.4921(4) 0.0410(17) Uani 1 1 d . . . . .
H7 H 0.403068 0.273841 0.509014 0.049 Uiso 1 1 calc R U . . .
C8 C 0.3873(2) 0.3494(4) 0.4341(4) 0.0416(17) Uani 1 1 d . . . . .
C9 C 0.4163(2) 0.3332(4) 0.3914(4) 0.0401(17) Uani 1 1 d . . . . .
C10 C 0.4242(2) 0.3765(4) 0.3377(4) 0.0424(17) Uani 1 1 d . . . . .
C11 C 0.4461(3) 0.3531(4) 0.2877(4) 0.049(2) Uani 1 1 d . . . . .
H11 H 0.458929 0.303520 0.285911 0.059 Uiso 1 1 calc R U . . .
C12 C 0.4474(2) 0.4088(4) 0.2414(4) 0.0443(18) Uani 1 1 d . . . . .
H12 H 0.460654 0.400569 0.204381 0.053 Uiso 1 1 calc R U . . .
C13 C 0.4274(2) 0.4787(4) 0.2541(4) 0.0421(17) Uani 1 1 d . . . . .
C14 C 0.4231(2) 0.5446(4) 0.2156(4) 0.0411(17) Uani 1 1 d . . . . .
C15 C 0.4084(2) 0.6185(4) 0.2308(3) 0.0395(16) Uani 1 1 d . . . . .
C16 C 0.4021(3) 0.6838(5) 0.1909(4) 0.0484(19) Uani 1 1 d . . . . .
H16 H 0.407499 0.682997 0.148091 0.058 Uiso 1 1 calc R U . . .
C17 C 0.3873(3) 0.7493(5) 0.2195(4) 0.050(2) Uani 1 1 d . . . . .
H17 H 0.382140 0.797338 0.198229 0.059 Uiso 1 1 calc R U . . .
C18 C 0.3806(3) 0.7375(4) 0.2831(3) 0.0418(17) Uani 1 1 d . . . . .
C19 C 0.3639(3) 0.7928(4) 0.3225(4) 0.0417(17) Uani 1 1 d . . . . .
C20 C 0.3587(2) 0.7839(4) 0.3865(3) 0.0377(16) Uani 1 1 d . . . . .
C21 C 0.3693(3) 0.7253(4) 0.4311(4) 0.0440(18) Uani 1 1 d . . . . .
H21 H 0.383981 0.679646 0.421829 0.053 Uiso 1 1 calc R U . . .
C22 C 0.3566(2) 0.7393(4) 0.4889(3) 0.0366(16) Uani 1 1 d . . . . .
H22 H 0.362739 0.705131 0.523536 0.044 Uiso 1 1 calc R U . . .
C23 C 0.3336(2) 0.8090(4) 0.4931(3) 0.0331(15) Uani 1 1 d . . . . .
C24 C 0.3125(2) 0.8332(4) 0.5442(3) 0.0298(14) Uani 1 1 d . . . . .
C25 C 0.2837(2) 0.8942(4) 0.5447(3) 0.0373(16) Uani 1 1 d . . . . .
C32 C 0.4415(3) 0.2601(4) 0.4027(4) 0.053(2) Uani 1 1 d . . . . .
C33 C 0.4215(5) 0.1882(5) 0.4060(5) 0.073(3) Uani 1 1 d . U . . .
C34 C 0.4481(5) 0.1212(7) 0.4197(5) 0.089(3) Uani 1 1 d . U . . .
C35 C 0.4868(6) 0.1263(9) 0.4291(7) 0.099(4) Uani 1 1 d . U . . .
C36 C 0.5090(5) 0.1944(13) 0.4245(6) 0.125(7) Uani 1 1 d . . . . .
C37 C 0.4853(4) 0.2637(7) 0.4122(5) 0.074(3) Uani 1 1 d . . . . .
C38 C 0.4361(2) 0.5362(4) 0.1500(4) 0.0426(17) Uani 1 1 d . . . . .
C39 C 0.4153(3) 0.4840(5) 0.1073(4) 0.0479(19) Uani 1 1 d . . . . .
C40 C 0.4241(3) 0.4807(5) 0.0459(4) 0.052(2) Uani 1 1 d . . . . .
C41 C 0.4524(3) 0.5300(5) 0.0256(4) 0.052(2) Uani 1 1 d . . . . .
C42 C 0.4753(3) 0.5798(5) 0.0672(4) 0.057(2) Uani 1 1 d . . . . .
C43 C 0.4668(3) 0.5815(4) 0.1291(4) 0.0447(18) Uani 1 1 d . . . . .
C44 C 0.3494(2) 0.8673(4) 0.2920(3) 0.0383(16) Uani 1 1 d . . . . .
C45 C 0.3102(3) 0.8736(5) 0.2591(5) 0.063(2) Uani 1 1 d . . . . .
C46 C 0.2944(3) 0.9442(6) 0.2369(6) 0.077(3) Uani 1 1 d . . . . .
C47 C 0.3182(3) 1.0094(5) 0.2480(5) 0.059(2) Uani 1 1 d . . . . .
C48 C 0.3570(3) 1.0061(4) 0.2783(4) 0.056(2) Uani 1 1 d . . . . .
C49 C 0.3722(3) 0.9343(4) 0.3004(4) 0.0483(19) Uani 1 1 d . . . . .
C50 C 0.3175(2) 0.7825(4) 0.6017(3) 0.0322(15) Uani 1 1 d . . . . .
C51 C 0.2932(3) 0.7188(5) 0.6073(4) 0.050(2) Uani 1 1 d . . . . .
C52 C 0.2959(3) 0.6723(5) 0.6608(4) 0.054(2) Uani 1 1 d . . . . .
C53 C 0.3251(2) 0.6892(4) 0.7099(4) 0.0421(17) Uani 1 1 d . . . . .
C54 C 0.3504(2) 0.7527(4) 0.7064(4) 0.0437(18) Uani 1 1 d . . . . .
C55 C 0.3462(2) 0.7975(4) 0.6522(3) 0.0342(15) Uani 1 1 d . . . . .
C56 C 0.4813(6) 0.8435(9) 0.1680(8) 0.131(6) Uani 1 1 d . . . . .
H56A H 0.500248 0.884150 0.186166 0.197 Uiso 1 1 calc R U . . .
H56B H 0.489920 0.793312 0.186753 0.197 Uiso 1 1 calc R U . . .
H56C H 0.452612 0.855196 0.176823 0.197 Uiso 1 1 calc R U . . .
C57 C 0.5326(4) 0.7959(8) 0.0902(6) 0.091(4) Uani 1 1 d . . . . .
H57A H 0.537755 0.759253 0.125212 0.137 Uiso 1 1 calc R U . . .
H57B H 0.554355 0.836003 0.093879 0.137 Uiso 1 1 calc R U . . .
H57C H 0.533096 0.768166 0.050240 0.137 Uiso 1 1 calc R U . . .
C58 C 0.1067(3) 0.5041(7) 0.4486(5) 0.074(3) Uani 1 1 d . . . . .
H58A H 0.101014 0.558057 0.435973 0.111 Uiso 1 1 calc R U . . .
H58B H 0.122092 0.502800 0.490780 0.111 Uiso 1 1 calc R U . . .
H58C H 0.080107 0.476143 0.448931 0.111 Uiso 1 1 calc R U . . .
C59 C 0.1077(2) 0.4375(4) 0.3392(4) 0.0427(18) Uani 1 1 d . . . . .
H59A H 0.098070 0.484625 0.316294 0.064 Uiso 0.40(9) 1 calc R U P . .
H59B H 0.083706 0.410439 0.353503 0.064 Uiso 0.40(9) 1 calc R U P . .
H59C H 0.121671 0.403440 0.311260 0.064 Uiso 0.40(9) 1 calc R U P . .
H59D H 0.104228 0.381044 0.337744 0.064 Uiso 0.60(9) 1 calc R U P . .
H59E H 0.118592 0.455231 0.300534 0.064 Uiso 0.60(9) 1 calc R U P . .
H59F H 0.080627 0.462230 0.342778 0.064 Uiso 0.60(9) 1 calc R U P . .
C60 C 0.4653(6) 0.0671(15) 0.2168(12) 0.087(8) Uani 0.5 1 d . . P . .
F1 F 0.2324(5) 0.3112(8) 0.5312(10) 0.102(4) Uani 0.605(11) 1 d . U P . .
F2 F 0.2165(6) 0.2594(11) 0.6493(17) 0.226(18) Uani 0.605(11) 1 d . . P A .
F3 F 0.2554(6) 0.3296(11) 0.7551(8) 0.141(6) Uani 0.605(11) 1 d . U P . .
F4 F 0.3038(7) 0.4494(15) 0.7438(7) 0.155(7) Uani 0.605(11) 1 d . U P A .
F5 F 0.3207(6) 0.4976(12) 0.6293(9) 0.106(6) Uani 0.605(11) 1 d . U P . .
F6 F 0.3818(3) 0.1816(3) 0.3961(3) 0.042(2) Uani 0.605(11) 1 d . . P . .
F7 F 0.4264(4) 0.0534(4) 0.4222(4) 0.145(4) Uani 1 1 d . U . . .
F8 F 0.5121(4) 0.0610(5) 0.4420(4) 0.169(5) Uani 1 1 d . U . . .
F9 F 0.5507(3) 0.1996(7) 0.4335(4) 0.173(5) Uani 1 1 d . . . . .
F10 F 0.50586(19) 0.3297(5) 0.4096(3) 0.097(2) Uani 1 1 d . . . . .
F11 F 0.38679(17) 0.4348(3) 0.1247(2) 0.0632(14) Uani 1 1 d . . . . .
F12 F 0.40398(18) 0.4297(3) 0.0055(2) 0.0649(14) Uani 1 1 d . . . . .
F13 F 0.46111(18) 0.5276(3) -0.0346(2) 0.0672(14) Uani 1 1 d . . . . .
F14 F 0.50478(18) 0.6262(3) 0.0469(3) 0.0727(16) Uani 1 1 d . . . . .
F15 F 0.48963(15) 0.6302(3) 0.1686(2) 0.0555(12) Uani 1 1 d . . . . .
F16 F 0.2860(2) 0.8110(4) 0.2493(4) 0.115(3) Uani 1 1 d . . . . .
F17 F 0.2568(2) 0.9482(5) 0.2046(5) 0.136(4) Uani 1 1 d . . . . .
F18 F 0.3030(2) 1.0789(3) 0.2260(3) 0.090(2) Uani 1 1 d . . . . .
F19 F 0.3810(3) 1.0689(3) 0.2870(3) 0.100(2) Uani 1 1 d . . . . .
F20 F 0.4112(2) 0.9307(3) 0.3303(3) 0.0832(19) Uani 1 1 d . . . . .
F21 F 0.2640(2) 0.7000(4) 0.5585(3) 0.091(2) Uani 1 1 d . . . . .
F22 F 0.2706(2) 0.6096(4) 0.6636(3) 0.094(2) Uani 1 1 d . . . . .
F23 F 0.32829(17) 0.6461(3) 0.7620(2) 0.0602(13) Uani 1 1 d . . . . .
F24 F 0.37798(19) 0.7709(3) 0.7555(2) 0.0726(16) Uani 1 1 d . . . . .
F25 F 0.37171(15) 0.8601(3) 0.6508(2) 0.0583(13) Uani 1 1 d . . . . .
O1 O 0.4517(3) 0.7860(6) 0.0715(5) 0.107(3) Uani 1 1 d . . . . .
O2 O 0.1450(7) 0.3824(13) 0.4407(11) 0.335(18) Uani 1 1 d . . . . .
O3 O 0.500000 0.1982(11) 0.250000 0.170(7) Uani 1 2 d S TU P . .
S1 S 0.34777(7) 0.41942(11) 0.42013(9) 0.0461(5) Uani 1 1 d . . . . .
S2 S 0.40660(6) 0.47187(10) 0.32585(9) 0.0418(5) Uani 1 1 d . . . . .
S3 S 0.39424(6) 0.64250(10) 0.30563(9) 0.0411(5) Uani 1 1 d . . . . .
S4 S 0.33101(6) 0.85761(9) 0.42120(8) 0.0366(4) Uani 1 1 d . . . . .
S5 S 0.27364(6) 0.96423(10) 0.48541(9) 0.0401(5) Uani 1 1 d . . . . .
S6 S 0.48289(11) 0.8399(2) 0.0923(2) 0.1137(14) Uani 1 1 d . . . . .
S7 S 0.13738(8) 0.45864(14) 0.39377(13) 0.0676(7) Uani 1 1 d . . . . .
S8 S 0.4881(2) 0.1299(3) 0.2646(3) 0.0785(17) Uani 0.5 1 d . . P . .
F1_1 F 0.3224(6) 0.4624(9) 0.6333(10) 0.052(4) Uani 0.395(11) 1 d D U P A -1
F2_1 F 0.2911(4) 0.3980(7) 0.7324(6) 0.056(4) Uani 0.395(11) 1 d D U P A -1
F3_1 F 0.2284(3) 0.2960(6) 0.7162(5) 0.040(3) Uani 0.395(11) 1 d D U P A -1
F4_1 F 0.1967(4) 0.2567(6) 0.5953(7) 0.053(4) Uani 0.395(11) 1 d D U P A -1
F5_1 F 0.2279(4) 0.3236(7) 0.4943(6) 0.045(3) Uani 0.395(11) 1 d D U P A -1
C1_1 C 0.2755(6) 0.3945(11) 0.5617(10) 0.028(5) Uani 0.395(11) 1 d D U P A -1
C2_1 C 0.2913(7) 0.4120(10) 0.6230(8) 0.037(5) Uani 0.395(11) 1 d D U P A -1
C3_1 C 0.2755(5) 0.3795(8) 0.6745(7) 0.035(4) Uani 0.395(11) 1 d D U P A -1
C4_1 C 0.2428(5) 0.3266(9) 0.6661(7) 0.028(4) Uani 0.395(11) 1 d D U P A -1
C5_1 C 0.2272(4) 0.3078(7) 0.6045(6) 0.026(3) Uani 0.395(11) 1 d D U P A -1
C6_1 C 0.2431(5) 0.3412(9) 0.5528(8) 0.034(4) Uani 0.395(11) 1 d D U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
O O 0.0106 0.0060 '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
C2_1 C26 C31 18.9(16) . . ?
C2_1 C26 C27 99(2) . . ?
C31 C26 C27 115(2) . . ?
C2_1 C26 C4 136(2) . . ?
C31 C26 C4 124.8(16) . . ?
C27 C26 C4 119.6(19) . . ?
C2_1 C26 C6_1 121(2) . . ?
C31 C26 C6_1 137(2) . . ?
C27 C26 C6_1 22.1(11) . . ?
C4 C26 C6_1 98.3(15) . . ?
C6_1 C27 C5_1 101(3) . . ?
C6_1 C27 F1 23(2) . . ?
C5_1 C27 F1 82.2(18) . . ?
C6_1 C27 C1_1 85(3) . . ?
C5_1 C27 C1_1 171(2) . . ?
F1 C27 C1_1 105.6(18) . . ?
C6_1 C27 C26 99(3) . . ?
C5_1 C27 C26 155(2) . . ?
F1 C27 C26 120(2) . . ?
C1_1 C27 C26 15.5(15) . . ?
C6_1 C27 C28 141(4) . . ?
C5_1 C27 C28 39.9(14) . . ?
F1 C27 C28 121(2) . . ?
C1_1 C27 C28 133(2) . . ?
C26 C27 C28 118(2) . . ?
C6_1 C27 C4_1 148(3) . . ?
C5_1 C27 C4_1 47.5(10) . . ?
F1 C27 C4_1 129.4(17) . . ?
C1_1 C27 C4_1 125.1(18) . . ?
C26 C27 C4_1 110.3(18) . . ?
C28 C27 C4_1 8.4(13) . . ?
C6_1 C27 C2_1 132(3) . . ?
C5_1 C27 C2_1 126.0(19) . . ?
F1 C27 C2_1 151.7(18) . . ?
C1_1 C27 C2_1 46.6(10) . . ?
C26 C27 C2_1 32.9(13) . . ?
C28 C27 C2_1 86.5(17) . . ?
C4_1 C27 C2_1 78.6(11) . . ?
C5_1 C28 F2 70(2) . . ?
C5_1 C28 C29 166(2) . . ?
F2 C28 C29 122(2) . . ?
C5_1 C28 C27 50.6(16) . . ?
F2 C28 C27 119(3) . . ?
C29 C28 C27 119.1(19) . . ?
C5_1 C28 C3_1 140(2) . . ?
F2 C28 C3_1 150(3) . . ?
C29 C28 C3_1 29.2(10) . . ?
C27 C28 C3_1 90.0(16) . . ?
C5_1 C28 F3_1 128(2) . . ?
F2 C28 F3_1 61.0(17) . . ?
C29 C28 F3_1 61.4(15) . . ?
C27 C28 F3_1 175.8(18) . . ?
C3_1 C28 F3_1 90.6(16) . . ?
C5_1 C28 C6_1 39.1(11) . . ?
F2 C28 C6_1 108(2) . . ?
C29 C28 C6_1 130.2(16) . . ?
C27 C28 C6_1 11.5(11) . . ?
C3_1 C28 C6_1 101.2(13) . . ?
F3_1 C28 C6_1 166.5(18) . . ?
C3_1 C29 C4_1 101(3) . . ?
C3_1 C29 C30 35(2) . . ?
C4_1 C29 C30 133(2) . . ?
C3_1 C29 F2_1 73(3) . . ?
C4_1 C29 F2_1 174(2) . . ?
C30 C29 F2_1 41.2(15) . . ?
C3_1 C29 F3 154(4) . . ?
C4_1 C29 F3 105(2) . . ?
C30 C29 F3 121(3) . . ?
F2_1 C29 F3 81(2) . . ?
C3_1 C29 C28 88(3) . . ?
C4_1 C29 C28 13.4(14) . . ?
C30 C29 C28 121(2) . . ?
F2_1 C29 C28 160(2) . . ?
F3 C29 C28 117(2) . . ?
C3_1 C29 F3_1 156(4) . . ?
C4_1 C29 F3_1 55.2(16) . . ?
C30 C29 F3_1 167(2) . . ?
F2_1 C29 F3_1 130.8(18) . . ?
F3 C29 F3_1 49.7(12) . . ?
C28 C29 F3_1 68.1(17) . . ?
C3_1 C30 F2_1 103(3) . . ?
C3_1 C30 C29 35(2) . . ?
F2_1 C30 C29 72(2) . . ?
C3_1 C30 F4 151(3) . . ?
F2_1 C30 F4 48.3(18) . . ?
C29 C30 F4 118(3) . . ?
C3_1 C30 C31 84(3) . . ?
F2_1 C30 C31 161(3) . . ?
C29 C30 C31 118(3) . . ?
F4 C30 C31 123(3) . . ?
C3_1 C30 C2_1 67(2) . . ?
F2_1 C30 C2_1 155(3) . . ?
C29 C30 C2_1 101(2) . . ?
F4 C30 C2_1 139(2) . . ?
C31 C30 C2_1 18.3(14) . . ?
F1_1 C31 C26 120(2) . . ?
F1_1 C31 F5 25.4(16) . . ?
C26 C31 F5 118.5(18) . . ?
F1_1 C31 C30 108(3) . . ?
C26 C31 C30 128(2) . . ?
F5 C31 C30 114(2) . . ?
F1_1 C31 C3_1 131(3) . . ?
C26 C31 C3_1 98(2) . . ?
F5 C31 C3_1 143(2) . . ?
C30 C31 C3_1 29.8(13) . . ?
F1_1 C31 C1_1 119(3) . . ?
C26 C31 C1_1 4.6(14) . . ?
F5 C31 C1_1 119.7(19) . . ?
C30 C31 C1_1 126(3) . . ?
C3_1 C31 C1_1 97(2) . . ?
C2 C1 C25 114.0(7) . 7_566 ?
C2 C1 H1 123.0 . . ?
C25 C1 H1 123.0 7_566 . ?
C1 C2 C3 115.4(8) . . ?
C1 C2 H2 122.3 . . ?
C3 C2 H2 122.3 . . ?
C2 C3 C4 131.9(8) . . ?
C2 C3 S5 108.8(6) . 7_566 ?
C4 C3 S5 119.3(6) . 7_566 ?
C5 C4 C3 126.7(7) . . ?
C5 C4 C1_1 113.3(10) . . ?
C3 C4 C1_1 119.9(10) . . ?
C5 C4 C26 117.4(9) . . ?
C3 C4 C26 115.4(9) . . ?
C1_1 C4 C26 13.7(11) . . ?
C4 C5 C6 126.2(7) . . ?
C4 C5 S1 124.6(6) . . ?
C6 C5 S1 109.2(6) . . ?
C7 C6 C5 114.3(7) . . ?
C7 C6 H6 122.8 . . ?
C5 C6 H6 122.8 . . ?
C6 C7 C8 114.0(7) . . ?
C6 C7 H7 123.0 . . ?
C8 C7 H7 123.0 . . ?
C9 C8 C7 127.2(7) . . ?
C9 C8 S1 123.2(6) . . ?
C7 C8 S1 109.6(5) . . ?
C8 C9 C10 127.8(7) . . ?
C8 C9 C32 116.6(7) . . ?
C10 C9 C32 115.6(6) . . ?
C11 C10 C9 127.9(7) . . ?
C11 C10 S2 110.1(6) . . ?
C9 C10 S2 122.0(5) . . ?
C12 C11 C10 113.7(6) . . ?
C12 C11 H11 123.2 . . ?
C10 C11 H11 123.2 . . ?
C11 C12 C13 114.0(7) . . ?
C11 C12 H12 123.0 . . ?
C13 C12 H12 123.0 . . ?
C14 C13 C12 126.8(7) . . ?
C14 C13 S2 123.4(5) . . ?
C12 C13 S2 109.8(6) . . ?
C13 C14 C15 127.6(7) . . ?
C13 C14 C38 116.7(6) . . ?
C15 C14 C38 115.7(7) . . ?
C14 C15 C16 127.5(7) . . ?
C14 C15 S3 123.4(6) . . ?
C16 C15 S3 109.1(5) . . ?
C17 C16 C15 114.4(7) . . ?
C17 C16 H16 122.8 . . ?
C15 C16 H16 122.8 . . ?
C16 C17 C18 113.7(7) . . ?
C16 C17 H17 123.2 . . ?
C18 C17 H17 123.2 . . ?
C17 C18 C19 125.7(7) . . ?
C17 C18 S3 109.8(5) . . ?
C19 C18 S3 124.5(6) . . ?
C20 C19 C18 126.9(6) . . ?
C20 C19 C44 117.0(6) . . ?
C18 C19 C44 116.1(6) . . ?
C19 C20 C21 134.0(6) . . ?
C19 C20 S4 116.9(5) . . ?
C21 C20 S4 109.1(5) . . ?
C22 C21 C20 114.5(6) . . ?
C22 C21 H21 122.8 . . ?
C20 C21 H21 122.8 . . ?
C21 C22 C23 114.7(6) . . ?
C21 C22 H22 122.6 . . ?
C23 C22 H22 122.6 . . ?
C24 C23 C22 126.7(6) . . ?
C24 C23 S4 124.2(5) . . ?
C22 C23 S4 108.8(5) . . ?
C25 C24 C23 127.0(6) . . ?
C25 C24 C50 116.0(6) . . ?
C23 C24 C50 116.5(6) . . ?
C24 C25 C1 125.8(7) . 7_566 ?
C24 C25 S5 125.4(5) . . ?
C1 C25 S5 108.8(5) 7_566 . ?
C33 C32 C37 119.4(9) . . ?
C33 C32 C9 120.5(9) . . ?
C37 C32 C9 120.0(9) . . ?
F6 C33 C32 121.8(8) . . ?
F6 C33 C34 121.4(11) . . ?
C32 C33 C34 116.8(13) . . ?
C35 C34 F7 124.2(14) . . ?
C35 C34 C33 122.3(14) . . ?
F7 C34 C33 113.4(14) . . ?
C34 C35 C36 124.4(14) . . ?
C34 C35 F8 121.7(17) . . ?
C36 C35 F8 113.8(16) . . ?
F9 C36 C35 124.3(16) . . ?
F9 C36 C37 118.6(19) . . ?
C35 C36 C37 117.0(14) . . ?
F10 C37 C32 122.1(8) . . ?
F10 C37 C36 118.1(13) . . ?
C32 C37 C36 119.8(14) . . ?
C43 C38 C39 117.6(7) . . ?
C43 C38 C14 121.9(7) . . ?
C39 C38 C14 120.4(7) . . ?
F11 C39 C40 117.5(7) . . ?
F11 C39 C38 121.4(7) . . ?
C40 C39 C38 121.1(8) . . ?
F12 C40 C41 119.8(8) . . ?
F12 C40 C39 120.4(8) . . ?
C41 C40 C39 119.8(8) . . ?
F13 C41 C40 120.4(8) . . ?
F13 C41 C42 118.6(8) . . ?
C40 C41 C42 120.8(8) . . ?
F14 C42 C43 121.1(8) . . ?
F14 C42 C41 120.2(8) . . ?
C43 C42 C41 118.7(8) . . ?
F15 C43 C38 120.8(7) . . ?
F15 C43 C42 117.5(7) . . ?
C38 C43 C42 121.7(7) . . ?
C49 C44 C45 116.5(7) . . ?
C49 C44 C19 122.2(7) . . ?
C45 C44 C19 120.9(7) . . ?
F16 C45 C44 120.1(7) . . ?
F16 C45 C46 118.3(9) . . ?
C44 C45 C46 121.6(9) . . ?
F17 C46 C47 120.5(9) . . ?
F17 C46 C45 120.2(10) . . ?
C47 C46 C45 119.3(9) . . ?
C48 C47 F18 119.0(9) . . ?
C48 C47 C46 121.4(8) . . ?
F18 C47 C46 119.6(9) . . ?
F19 C48 C47 121.7(8) . . ?
F19 C48 C49 120.0(9) . . ?
C47 C48 C49 118.3(8) . . ?
F20 C49 C44 118.7(7) . . ?
F20 C49 C48 118.5(7) . . ?
C44 C49 C48 122.8(8) . . ?
C51 C50 C55 115.4(6) . . ?
C51 C50 C24 122.1(6) . . ?
C55 C50 C24 122.4(6) . . ?
C50 C51 F21 118.5(7) . . ?
C50 C51 C52 123.6(7) . . ?
F21 C51 C52 117.9(7) . . ?
F22 C52 C53 120.1(7) . . ?
F22 C52 C51 120.9(7) . . ?
C53 C52 C51 119.0(7) . . ?
F23 C53 C52 120.6(7) . . ?
F23 C53 C54 119.8(7) . . ?
C52 C53 C54 119.5(7) . . ?
F24 C54 C53 119.4(7) . . ?
F24 C54 C55 121.5(7) . . ?
C53 C54 C55 119.1(7) . . ?
F25 C55 C50 119.4(6) . . ?
F25 C55 C54 117.3(6) . . ?
C50 C55 C54 123.3(6) . . ?
S6 C56 H56A 109.5 . . ?
S6 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
S6 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
S6 C57 H57A 109.5 . . ?
S6 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
S6 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
S7 C58 H58A 109.5 . . ?
S7 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
S7 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
S7 C59 H59A 109.5 . . ?
S7 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
S7 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
S7 C59 H59D 109.5 . . ?
H59A C59 H59D 141.1 . . ?
H59B C59 H59D 56.3 . . ?
H59C C59 H59D 56.3 . . ?
S7 C59 H59E 109.5 . . ?
H59A C59 H59E 56.3 . . ?
H59B C59 H59E 141.1 . . ?
H59C C59 H59E 56.3 . . ?
H59D C59 H59E 109.5 . . ?
S7 C59 H59F 109.5 . . ?
H59A C59 H59F 56.3 . . ?
H59B C59 H59F 56.3 . . ?
H59C C59 H59F 141.1 . . ?
H59D C59 H59F 109.5 . . ?
H59E C59 H59F 109.5 . . ?
S8 C60 S8 34.0(5) . 2_655 ?
C6_1 F1 F5_1 116(3) . . ?
C6_1 F1 C27 18.8(16) . . ?
F5_1 F1 C27 134(2) . . ?
C6_1 F1 C5_1 60.8(17) . . ?
F5_1 F1 C5_1 159(2) . . ?
C27 F1 C5_1 44.5(13) . . ?
F4_1 F2 C28 101.4(18) . . ?
F4_1 F2 C5_1 60.7(13) . . ?
C28 F2 C5_1 41.0(13) . . ?
F4_1 F2 C4_1 118.5(12) . . ?
C28 F2 C4_1 19.5(13) . . ?
C5_1 F2 C4_1 59.6(10) . . ?
F4_1 F2 F3_1 154.0(17) . . ?
C28 F2 F3_1 71(2) . . ?
C5_1 F2 F3_1 110.2(18) . . ?
C4_1 F2 F3_1 51.7(13) . . ?
F3_1 F3 C29 74.9(18) . . ?
F3_1 F3 F2_1 123.0(12) . . ?
C29 F3 F2_1 48.2(16) . . ?
F3_1 F3 C4_1 44.0(8) . . ?
C29 F3 C4_1 31.1(16) . . ?
F2_1 F3 C4_1 79.3(8) . . ?
F2_1 F4 C30 43.3(15) . . ?
F1_1 F5 C31 43(3) . . ?
F1_1 F5 C2_1 38(2) . . ?
C31 F5 C2_1 8.5(15) . . ?
S8 O3 S8 47.6(8) . 2_655 ?
C5 S1 C8 92.8(4) . . ?
C13 S2 C10 92.4(4) . . ?
C18 S3 C15 93.0(3) . . ?
C23 S4 C20 92.8(3) . . ?
C3 S5 C25 92.9(4) 7_566 . ?
O1 S6 C56 103.9(9) . . ?
O1 S6 C57 108.8(6) . . ?
C56 S6 C57 99.8(8) . . ?
C59 S7 O2 108.9(7) . . ?
C59 S7 C58 105.8(5) . . ?
O2 S7 C58 90.4(12) . . ?
S8 S8 O3 66.2(4) 2_655 . ?
S8 S8 C60 86.2(11) 2_655 . ?
O3 S8 C60 126.1(10) . . ?
S8 S8 C60 59.9(10) 2_655 2_655 ?
O3 S8 C60 109.4(10) . 2_655 ?
C60 S8 C60 92.4(15) . 2_655 ?
F5 F1_1 C31 111(4) . . ?
F5 F1_1 C2_1 125(3) . . ?
C31 F1_1 C2_1 16(2) . . ?
C30 F2_1 F4 88(3) . . ?
C30 F2_1 C3_1 35(2) . . ?
F4 F2_1 C3_1 123.1(16) . . ?
C30 F2_1 C29 66(2) . . ?
F4 F2_1 C29 148.8(18) . . ?
C3_1 F2_1 C29 34.0(9) . . ?
C30 F2_1 F3 116(2) . . ?
F4 F2_1 F3 142.7(18) . . ?
C3_1 F2_1 F3 84.6(11) . . ?
C29 F2_1 F3 50.7(11) . . ?
F3 F3_1 C4_1 94.2(11) . . ?
F3 F3_1 F2 149.0(11) . . ?
C4_1 F3_1 F2 59.6(8) . . ?
F3 F3_1 C29 55.4(13) . . ?
C4_1 F3_1 C29 39.0(12) . . ?
F2 F3_1 C29 97.8(13) . . ?
F3 F3_1 C28 105.3(14) . . ?
C4_1 F3_1 C28 11.8(11) . . ?
F2 F3_1 C28 47.8(11) . . ?
C29 F3_1 C28 50.5(12) . . ?
F2 F4_1 C5_1 62.9(9) . . ?
F1 F5_1 C6_1 30.8(14) . . ?
C27 C1_1 C2_1 91.0(17) . . ?
C27 C1_1 C6_1 26.8(11) . . ?
C2_1 C1_1 C6_1 117.7(15) . . ?
C27 C1_1 C4 147.4(16) . . ?
C2_1 C1_1 C4 121.6(12) . . ?
C6_1 C1_1 C4 120.6(13) . . ?
C27 C1_1 C31 101(2) . . ?
C2_1 C1_1 C31 13.3(11) . . ?
C6_1 C1_1 C31 127.1(19) . . ?
C4 C1_1 C31 111.0(14) . . ?
C26 C2_1 F1_1 115(2) . . ?
C26 C2_1 C3_1 126(2) . . ?
F1_1 C2_1 C3_1 118.1(13) . . ?
C26 C2_1 C1_1 9.8(19) . . ?
F1_1 C2_1 C1_1 119.4(14) . . ?
C3_1 C2_1 C1_1 122.4(13) . . ?
C26 C2_1 C30 150(3) . . ?
F1_1 C2_1 C30 88.5(16) . . ?
C3_1 C2_1 C30 30.9(12) . . ?
C1_1 C2_1 C30 150.5(17) . . ?
C26 C2_1 F5 106.4(19) . . ?
F1_1 C2_1 F5 16.7(12) . . ?
C3_1 C2_1 F5 121.6(14) . . ?
C1_1 C2_1 F5 113.3(13) . . ?
C30 C2_1 F5 90.7(16) . . ?
C26 C2_1 C27 47.6(16) . . ?
F1_1 C2_1 C27 161.7(15) . . ?
C3_1 C2_1 C27 80.1(11) . . ?
C1_1 C2_1 C27 42.4(12) . . ?
C30 C2_1 C27 109.8(16) . . ?
F5 C2_1 C27 153.0(14) . . ?
C30 C3_1 C29 110(3) . . ?
C30 C3_1 F2_1 42(2) . . ?
C29 C3_1 F2_1 73(3) . . ?
C30 C3_1 C2_1 83(2) . . ?
C29 C3_1 C2_1 166(3) . . ?
F2_1 C3_1 C2_1 120.9(12) . . ?
C30 C3_1 C4_1 151(3) . . ?
C29 C3_1 C4_1 46(3) . . ?
F2_1 C3_1 C4_1 118.8(12) . . ?
C2_1 C3_1 C4_1 120.3(11) . . ?
C30 C3_1 C31 66(2) . . ?
C29 C3_1 C31 169(2) . . ?
F2_1 C3_1 C31 106.4(15) . . ?
C2_1 C3_1 C31 17.3(13) . . ?
C4_1 C3_1 C31 133.7(15) . . ?
C30 C3_1 C28 164(3) . . ?
C29 C3_1 C28 63(3) . . ?
F2_1 C3_1 C28 135.6(14) . . ?
C2_1 C3_1 C28 103.4(13) . . ?
C4_1 C3_1 C28 17.3(10) . . ?
C31 C3_1 C28 117.8(17) . . ?
C29 C4_1 F3_1 85.8(16) . . ?
C29 C4_1 C3_1 33.2(13) . . ?
F3_1 C4_1 C3_1 119.0(11) . . ?
C29 C4_1 C5_1 150.7(17) . . ?
F3_1 C4_1 C5_1 123.5(12) . . ?
C3_1 C4_1 C5_1 117.5(10) . . ?
C29 C4_1 F2 151(2) . . ?
F3_1 C4_1 F2 68.7(14) . . ?
C3_1 C4_1 F2 164.9(16) . . ?
C5_1 C4_1 F2 56.2(14) . . ?
C29 C4_1 C27 114.1(17) . . ?
F3_1 C4_1 C27 159.9(13) . . ?
C3_1 C4_1 C27 80.9(10) . . ?
C5_1 C4_1 C27 36.6(9) . . ?
F2 C4_1 C27 91.4(15) . . ?
C29 C4_1 F3 44.2(14) . . ?
F3_1 C4_1 F3 41.8(8) . . ?
C3_1 C4_1 F3 77.3(10) . . ?
C5_1 C4_1 F3 164.9(12) . . ?
F2 C4_1 F3 108.7(15) . . ?
C27 C4_1 F3 157.7(12) . . ?
C28 C5_1 C27 89(2) . . ?
C28 C5_1 F4_1 124.5(18) . . ?
C27 C5_1 F4_1 145.3(17) . . ?
C28 C5_1 F2 69(2) . . ?
C27 C5_1 F2 153.4(19) . . ?
F4_1 C5_1 F2 56.3(15) . . ?
C28 C5_1 C6_1 115.7(17) . . ?
C27 C5_1 C6_1 26.2(13) . . ?
F4_1 C5_1 C6_1 119.4(11) . . ?
F2 C5_1 C6_1 165.6(16) . . ?
C28 C5_1 C4_1 8.3(17) . . ?
C27 C5_1 C4_1 95.9(16) . . ?
F4_1 C5_1 C4_1 118.6(11) . . ?
F2 C5_1 C4_1 64.1(17) . . ?
C6_1 C5_1 C4_1 122.0(10) . . ?
C28 C5_1 F1 141.3(19) . . ?
C27 C5_1 F1 53.3(13) . . ?
F4_1 C5_1 F1 92.0(10) . . ?
F2 C5_1 F1 141.9(18) . . ?
C6_1 C5_1 F1 28.1(8) . . ?
C4_1 C5_1 F1 148.7(11) . . ?
C27 C6_1 F1 138(4) . . ?
C27 C6_1 F5_1 172(3) . . ?
F1 C6_1 F5_1 33.7(15) . . ?
C27 C6_1 C1_1 68(3) . . ?
F1 C6_1 C1_1 146(2) . . ?
F5_1 C6_1 C1_1 118.2(12) . . ?
C27 C6_1 C5_1 53(3) . . ?
F1 C6_1 C5_1 91.1(19) . . ?
F5_1 C6_1 C5_1 121.7(12) . . ?
C1_1 C6_1 C5_1 120.0(12) . . ?
C27 C6_1 C26 59(3) . . ?
F1 C6_1 C26 157(2) . . ?
F5_1 C6_1 C26 127.7(15) . . ?
C1_1 C6_1 C26 11.1(14) . . ?
C5_1 C6_1 C26 110.3(13) . . ?
C27 C6_1 C28 28(3) . . ?
F1 C6_1 C28 115(2) . . ?
F5_1 C6_1 C28 146.7(14) . . ?
C1_1 C6_1 C28 95.0(13) . . ?
C5_1 C6_1 C28 25.1(9) . . ?
C26 C6_1 C28 85.6(14) . . ?
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
C26 C2_1 1.05(3) . ?
C26 C31 1.32(3) . ?
C26 C27 1.43(3) . ?
C26 C4 1.59(2) . ?
C26 C6_1 1.65(3) . ?
C27 C6_1 0.63(2) . ?
C27 C5_1 1.13(3) . ?
C27 F1 1.29(3) . ?
C27 C1_1 1.29(3) . ?
C27 C28 1.46(3) . ?
C27 C4_1 1.88(3) . ?
C27 C2_1 1.91(3) . ?
C28 C5_1 0.94(3) . ?
C28 F2 1.33(3) . ?
C28 C29 1.41(4) . ?
C28 C3_1 1.58(3) . ?
C28 F3_1 1.70(2) . ?
C28 C6_1 1.99(3) . ?
C29 C3_1 0.77(2) . ?
C29 C4_1 1.01(4) . ?
C29 C30 1.27(4) . ?
C29 F2_1 1.32(4) . ?
C29 F3 1.37(2) . ?
C29 F3_1 1.61(3) . ?
C30 C3_1 0.77(3) . ?
C30 F2_1 0.91(2) . ?
C30 F4 1.33(3) . ?
C30 C31 1.42(3) . ?
C30 C2_1 1.49(3) . ?
C31 F1_1 0.98(3) . ?
C31 F5 1.33(3) . ?
C31 C3_1 1.55(3) . ?
C31 C1_1 1.69(3) . ?
C1 C2 1.367(11) . ?
C1 C25 1.410(11) 7_566 ?
C1 H1 0.9500 . ?
C2 C3 1.393(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.416(10) . ?
C3 S5 1.752(8) 7_566 ?
C4 C5 1.403(11) . ?
C4 C1_1 1.43(3) . ?
C5 C6 1.420(11) . ?
C5 S1 1.745(8) . ?
C6 C7 1.376(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.406(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.404(10) . ?
C8 S1 1.753(7) . ?
C9 C10 1.416(11) . ?
C9 C32 1.502(10) . ?
C10 C11 1.403(11) . ?
C10 S2 1.746(7) . ?
C11 C12 1.383(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.406(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(11) . ?
C13 S2 1.744(8) . ?
C14 C15 1.409(10) . ?
C14 C38 1.513(10) . ?
C15 C16 1.413(11) . ?
C15 S3 1.760(7) . ?
C16 C17 1.392(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.416(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.415(10) . ?
C18 S3 1.748(7) . ?
C19 C20 1.404(10) . ?
C19 C44 1.491(10) . ?
C20 C21 1.405(10) . ?
C20 S4 1.761(7) . ?
C21 C22 1.364(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.419(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.408(10) . ?
C23 S4 1.745(7) . ?
C24 C25 1.403(10) . ?
C24 C50 1.502(9) . ?
C25 S5 1.754(7) . ?
C32 C33 1.401(15) . ?
C32 C37 1.399(16) . ?
C33 F6 1.275(14) . ?
C33 C34 1.446(16) . ?
C34 C35 1.24(2) . ?
C34 F7 1.366(16) . ?
C35 C36 1.38(2) . ?
C35 F8 1.398(15) . ?
C36 F9 1.334(19) . ?
C36 C37 1.424(19) . ?
C37 F10 1.320(14) . ?
C38 C43 1.371(11) . ?
C38 C39 1.398(11) . ?
C39 F11 1.330(10) . ?
C39 C40 1.374(12) . ?
C40 F12 1.345(10) . ?
C40 C41 1.350(12) . ?
C41 F13 1.348(9) . ?
C41 C42 1.387(13) . ?
C42 F14 1.348(10) . ?
C42 C43 1.381(12) . ?
C43 F15 1.349(9) . ?
C44 C49 1.369(11) . ?
C44 C45 1.377(12) . ?
C45 F16 1.332(11) . ?
C45 C46 1.380(13) . ?
C46 F17 1.327(12) . ?
C46 C47 1.364(15) . ?
C47 C48 1.340(14) . ?
C47 F18 1.358(9) . ?
C48 F19 1.330(10) . ?
C48 C49 1.392(11) . ?
C49 F20 1.342(10) . ?
C50 C51 1.358(11) . ?
C50 C55 1.365(10) . ?
C51 F21 1.361(9) . ?
C51 C52 1.392(11) . ?
C52 F22 1.356(9) . ?
C52 C53 1.359(12) . ?
C53 F23 1.334(8) . ?
C53 C54 1.372(11) . ?
C54 F24 1.333(9) . ?
C54 C55 1.387(11) . ?
C55 F25 1.356(8) . ?
C56 S6 1.628(17) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 S6 1.771(13) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 S7 1.793(11) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 S7 1.467(8) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 H59D 0.9800 . ?
C59 H59E 0.9800 . ?
C59 H59F 0.9800 . ?
C60 S8 1.61(2) . ?
C60 S8 1.85(2) 2_655 ?
F1 C6_1 0.751(19) . ?
F1 F5_1 0.814(16) . ?
F1 C5_1 1.59(2) . ?
F2 F4_1 1.26(3) . ?
F2 C5_1 1.34(2) . ?
F2 C4_1 1.45(3) . ?
F2 F3_1 1.57(4) . ?
F3 F3_1 1.27(2) . ?
F3 F2_1 1.75(2) . ?
F3 C4_1 1.90(2) . ?
F4 F2_1 0.99(2) . ?
F5 F1_1 0.61(2) . ?
F5 C2_1 1.75(2) . ?
O1 S6 1.400(9) . ?
O2 S7 1.655(15) . ?
O3 S8 1.287(18) . ?
O3 S8 1.287(18) 2_655 ?
S8 S8 1.038(10) 2_655 ?
F1_1 C2_1 1.322(18) . ?
F2_1 C3_1 1.323(17) . ?
F3_1 C4_1 1.323(16) . ?
F4_1 C5_1 1.316(15) . ?
F5_1 C6_1 1.324(17) . ?
C1_1 C2_1 1.385(17) . ?
C1_1 C6_1 1.386(17) . ?
C2_1 C3_1 1.381(16) . ?
C3_1 C4_1 1.387(16) . ?
C4_1 C5_1 1.394(15) . ?
C5_1 C6_1 1.392(15) . ?
