#------------------------------------------------------------------------------
#$Date: 2024-10-06 07:58:07 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295093 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/36/7133671.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_7133671
loop_
_publ_author_name
'Rana, Samim Sohel'
'Manna, Surajit'
'Choudhury, Joyanta'
_publ_section_title
;
 Annulated oxazolium anion-π⁺ AIEgens.
;
_journal_issue                   78
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10942
_journal_page_last               10945
_journal_paper_doi               10.1039/d4cc03079f
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         '2(C F3 O3 S), 2(C27 H18 N O)'
_chemical_formula_sum            'C56 H36 F6 N2 O8 S2'
_chemical_formula_weight         1042.99
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-08-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-09-02 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
_cell_angle_alpha                105.90(6)
_cell_angle_beta                 96.56(4)
_cell_angle_gamma                94.52(3)
_cell_formula_units_Z            2
_cell_length_a                   8.064(9)
_cell_length_b                   17.31(3)
_cell_length_c                   18.08(3)
_cell_measurement_reflns_used    2177
_cell_measurement_temperature    140.00
_cell_measurement_theta_max      21.22
_cell_measurement_theta_min      2.38
_cell_volume                     2395(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_diffrn_ambient_temperature      140.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_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  0.1257
_diffrn_reflns_av_unetI/netI     0.1547
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27176
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.258
_diffrn_reflns_theta_min         2.367
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1204 before and 0.0878 after correction.
The Ratio of minimum to maximum transmission is 0.8383.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       needle
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         9594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1487
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0441P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1753
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4887
_reflns_number_total             9594
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03079f3.cif
_cod_data_source_block           f1
_cod_depositor_comments
'Adding full bibliography for 7133671--7133675.cif.'
_cod_database_code               7133671
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C33(H33), C7(H7), C8(H8), C15(H15), C6(H6), C13(H13), C17(H17), C9(H9),
 C34(H34), C54(H54), C48(H48), C21(H21), C36(H36), C35(H35), C14(H14), C44(H44),
  C42(H42), C50(H50), C11(H11), C18(H18), C39(H39), C20(H20), C52(H52),
 C51(H51), C45(H45), C53(H53), C12(H12), C23(H23), C19(H19), C47(H47), C41(H41),
  C40(H40), C46(H46), C26(H26), C25(H25), C24(H24)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S2 S -0.12343(12) 0.21787(7) 0.19672(7) 0.0361(3) Uani 1 1 d . . . . .
S1 S 0.35529(12) 0.26488(7) 0.61772(6) 0.0370(3) Uani 1 1 d . . . . .
F2 F 0.2175(3) 0.39088(15) 0.59094(14) 0.0473(7) Uani 1 1 d . . . . .
F3 F 0.4443(3) 0.36710(16) 0.53988(14) 0.0517(7) Uani 1 1 d . . . . .
F1 F 0.2123(3) 0.28991(16) 0.48803(14) 0.0514(7) Uani 1 1 d . . . . .
O2 O 0.3275(3) 0.08655(16) 0.17217(15) 0.0321(7) Uani 1 1 d . . . . .
F5 F 0.0733(3) 0.35399(15) 0.21887(16) 0.0549(8) Uani 1 1 d . . . . .
O1 O 0.8229(3) 0.12094(16) 0.58793(15) 0.0325(7) Uani 1 1 d . . . . .
F4 F 0.0371(3) 0.32301(18) 0.32349(16) 0.0687(9) Uani 1 1 d . . . . .
F6 F -0.1605(3) 0.37082(16) 0.26446(19) 0.0727(9) Uani 1 1 d . . . . .
O3 O 0.4780(3) 0.21839(18) 0.57872(17) 0.0467(8) Uani 1 1 d . . . . .
O4 O 0.4187(3) 0.32224(18) 0.69245(16) 0.0485(8) Uani 1 1 d . . . . .
N2 N 0.3938(3) 0.21347(19) 0.24934(17) 0.0253(7) Uani 1 1 d . . . . .
O8 O -0.2502(3) 0.19792(18) 0.24093(19) 0.0524(9) Uani 1 1 d . . . . .
O5 O 0.1951(3) 0.21882(19) 0.61331(18) 0.0521(9) Uani 1 1 d . . . . .
N1 N 0.8358(3) 0.2241(2) 0.53638(18) 0.0272(8) Uani 1 1 d . . . . .
O6 O 0.0203(3) 0.17336(18) 0.19762(19) 0.0510(9) Uani 1 1 d . . . . .
O7 O -0.1867(4) 0.2272(2) 0.12220(18) 0.0667(11) Uani 1 1 d . . . . .
C2 C 0.8489(4) 0.2563(2) 0.6782(2) 0.0240(9) Uani 1 1 d . . . . .
C32 C 0.4301(4) 0.2975(2) 0.2651(2) 0.0255(9) Uani 1 1 d . . . . .
C49 C 0.4086(4) 0.3059(2) 0.0533(2) 0.0286(9) Uani 1 1 d . . . . .
C16 C 0.8559(5) 0.2229(2) 0.7463(2) 0.0299(9) Uani 1 1 d . . . . .
C3 C 0.8642(4) 0.3371(2) 0.6837(2) 0.0239(9) Uani 1 1 d . . . . .
C28 C 0.3583(4) 0.1646(2) 0.1749(2) 0.0272(9) Uani 1 1 d . . . . .
C1 C 0.8324(4) 0.2021(2) 0.6030(2) 0.0266(9) Uani 1 1 d . . . . .
C29 C 0.3625(4) 0.1910(2) 0.1087(2) 0.0262(9) Uani 1 1 d . . . . .
C30 C 0.4029(4) 0.2733(2) 0.1215(2) 0.0277(9) Uani 1 1 d . . . . .
C33 C 0.4534(4) 0.3498(2) 0.3404(2) 0.0304(10) Uani 1 1 d . . . . .
H33 H 0.4468 0.3289 0.3835 0.037 Uiso 1 1 calc R . . . .
C7 C 0.8256(4) 0.4127(3) 0.4783(2) 0.0327(10) Uani 1 1 d . . . . .
H7 H 0.8186 0.4303 0.4327 0.039 Uiso 1 1 calc R . . . .
C8 C 0.8384(4) 0.4695(3) 0.5504(2) 0.0358(11) Uani 1 1 d . . . . .
H8 H 0.8381 0.5251 0.5534 0.043 Uiso 1 1 calc R . . . .
C10 C 0.9051(4) 0.3995(2) 0.7608(2) 0.0269(9) Uani 1 1 d . . . . .
C15 C 0.7852(5) 0.4266(2) 0.8089(2) 0.0324(10) Uani 1 1 d . . . . .
H15 H 0.6713 0.4037 0.7933 0.039 Uiso 1 1 calc R . . . .
C4 C 0.8503(4) 0.3634(2) 0.6137(2) 0.0279(9) Uani 1 1 d . . . . .
C5 C 0.8363(4) 0.3065(2) 0.5398(2) 0.0276(9) Uani 1 1 d . . . . .
C6 C 0.8230(4) 0.3315(2) 0.4715(2) 0.0305(10) Uani 1 1 d . . . . .
H6 H 0.8125 0.2931 0.4218 0.037 Uiso 1 1 calc R . . . .
C37 C 0.3890(4) 0.1619(2) 0.2986(2) 0.0284(9) Uani 1 1 d . . . . .
C43 C 0.3389(5) 0.1294(2) 0.0310(2) 0.0316(10) Uani 1 1 d . . . . .
C13 C 0.9944(5) 0.5202(2) 0.9035(2) 0.0374(11) Uani 1 1 d . . . . .
H13 H 1.0250 0.5611 0.9516 0.045 Uiso 1 1 calc R . . . .
C38 C 0.3454(5) 0.0844(3) 0.2490(2) 0.0347(10) Uani 1 1 d . . . . .
C31 C 0.4363(4) 0.3274(2) 0.1992(2) 0.0287(9) Uani 1 1 d . . . . .
C17 C 1.0020(5) 0.1929(3) 0.7716(2) 0.0388(11) Uani 1 1 d . . . . .
H17 H 1.0946 0.1907 0.7432 0.047 Uiso 1 1 calc R . . . .
C9 C 0.8514(4) 0.4461(2) 0.6174(2) 0.0321(10) Uani 1 1 d . . . . .
H9 H 0.8611 0.4857 0.6664 0.038 Uiso 1 1 calc R . . . .
C22 C 0.8326(4) 0.1524(3) 0.4740(2) 0.0320(10) Uani 1 1 d . . . . .
C34 C 0.4862(4) 0.4326(3) 0.3519(2) 0.0350(10) Uani 1 1 d . . . . .
H34 H 0.5037 0.4681 0.4032 0.042 Uiso 1 1 calc R . . . .
C54 C 0.5614(5) 0.3333(2) 0.0342(2) 0.0370(11) Uani 1 1 d . . . . .
H54 H 0.6640 0.3314 0.0649 0.044 Uiso 1 1 calc R . . . .
C48 C 0.4750(5) 0.1144(3) -0.0093(2) 0.0403(11) Uani 1 1 d . . . . .
H48 H 0.5805 0.1458 0.0114 0.048 Uiso 1 1 calc R . . . .
C21 C 0.7214(5) 0.2253(2) 0.7887(2) 0.0397(11) Uani 1 1 d . . . . .
H21 H 0.6211 0.2448 0.7721 0.048 Uiso 1 1 calc R . . . .
C36 C 0.4685(4) 0.4121(2) 0.2146(2) 0.0323(10) Uani 1 1 d . . . . .
H36 H 0.4728 0.4342 0.1721 0.039 Uiso 1 1 calc R . . . .
C35 C 0.4938(4) 0.4642(3) 0.2890(2) 0.0347(10) Uani 1 1 d . . . . .
H35 H 0.5162 0.5208 0.2973 0.042 Uiso 1 1 calc R . . . .
C14 C 0.8294(5) 0.4864(3) 0.8790(2) 0.0384(11) Uani 1 1 d . . . . .
H14 H 0.7454 0.5043 0.9104 0.046 Uiso 1 1 calc R . . . .
C44 C 0.1850(5) 0.0820(3) 0.0001(2) 0.0401(11) Uani 1 1 d . . . . .
H44 H 0.0909 0.0908 0.0272 0.048 Uiso 1 1 calc R . . . .
C42 C 0.4212(4) 0.1735(3) 0.3788(2) 0.0338(10) Uani 1 1 d . . . . .
H42 H 0.4516 0.2258 0.4144 0.041 Uiso 1 1 calc R . . . .
C50 C 0.2595(5) 0.3108(3) 0.0085(2) 0.0398(11) Uani 1 1 d . . . . .
H50 H 0.1550 0.2929 0.0212 0.048 Uiso 1 1 calc R . . . .
C11 C 1.0721(5) 0.4337(3) 0.7856(2) 0.0395(11) Uani 1 1 d . . . . .
H11 H 1.1565 0.4165 0.7542 0.047 Uiso 1 1 calc R . . . .
C18 C 1.0123(5) 0.1667(3) 0.8374(3) 0.0488(13) Uani 1 1 d . . . . .
H18 H 1.1114 0.1462 0.8540 0.059 Uiso 1 1 calc R . . . .
C56 C 0.3047(5) 0.3313(3) 0.5566(3) 0.0399(11) Uani 1 1 d . . . . .
C39 C 0.3297(5) 0.0153(3) 0.2729(3) 0.0465(12) Uani 1 1 d . . . . .
H39 H 0.2987 -0.0368 0.2372 0.056 Uiso 1 1 calc R . . . .
C20 C 0.7334(6) 0.1991(3) 0.8553(3) 0.0478(12) Uani 1 1 d . . . . .
H20 H 0.6415 0.2013 0.8841 0.057 Uiso 1 1 calc R . . . .
C52 C 0.4138(6) 0.3680(3) -0.0737(3) 0.0487(12) Uani 1 1 d . . . . .
H52 H 0.4153 0.3893 -0.1168 0.058 Uiso 1 1 calc R . . . .
C27 C 0.8209(5) 0.0893(3) 0.5077(2) 0.0350(10) Uani 1 1 d . . . . .
C51 C 0.2626(6) 0.3416(3) -0.0545(3) 0.0470(12) Uani 1 1 d . . . . .
H51 H 0.1601 0.3445 -0.0847 0.056 Uiso 1 1 calc R . . . .
C45 C 0.1693(6) 0.0214(3) -0.0709(3) 0.0471(12) Uani 1 1 d . . . . .
H45 H 0.0640 -0.0100 -0.0921 0.057 Uiso 1 1 calc R . . . .
C53 C 0.5630(5) 0.3633(3) -0.0297(3) 0.0480(12) Uani 1 1 d . . . . .
H53 H 0.6671 0.3807 -0.0432 0.058 Uiso 1 1 calc R . . . .
C12 C 1.1142(5) 0.4930(3) 0.8564(3) 0.0458(12) Uani 1 1 d . . . . .
H12 H 1.2281 0.5155 0.8728 0.055 Uiso 1 1 calc R . . . .
C23 C 0.8445(5) 0.1353(3) 0.3946(2) 0.0453(12) Uani 1 1 d . . . . .
H23 H 0.8573 0.1771 0.3702 0.054 Uiso 1 1 calc R . . . .
C19 C 0.8772(6) 0.1702(3) 0.8795(3) 0.0503(13) Uani 1 1 d . . . . .
H19 H 0.8847 0.1526 0.9250 0.060 Uiso 1 1 calc R . . . .
C47 C 0.4597(6) 0.0543(3) -0.0794(3) 0.0490(12) Uani 1 1 d . . . . .
H47 H 0.5542 0.0454 -0.1062 0.059 Uiso 1 1 calc R . . . .
C55 C -0.0408(5) 0.3211(3) 0.2522(3) 0.0433(12) Uani 1 1 d . . . . .
C41 C 0.4063(5) 0.1043(3) 0.4036(3) 0.0456(12) Uani 1 1 d . . . . .
H41 H 0.4269 0.1097 0.4577 0.055 Uiso 1 1 calc R . . . .
C40 C 0.3620(6) 0.0269(3) 0.3518(3) 0.0510(13) Uani 1 1 d . . . . .
H40 H 0.3541 -0.0186 0.3715 0.061 Uiso 1 1 calc R . . . .
C46 C 0.3074(6) 0.0071(3) -0.1105(3) 0.0516(13) Uani 1 1 d . . . . .
H46 H 0.2973 -0.0344 -0.1582 0.062 Uiso 1 1 calc R . . . .
C26 C 0.8097(5) 0.0084(3) 0.4671(3) 0.0454(12) Uani 1 1 d . . . . .
H26 H 0.7976 -0.0334 0.4916 0.055 Uiso 1 1 calc R . . . .
C25 C 0.8175(6) -0.0078(3) 0.3879(3) 0.0553(13) Uani 1 1 d . . . . .
H25 H 0.8093 -0.0623 0.3568 0.066 Uiso 1 1 calc R . . . .
C24 C 0.8368(6) 0.0544(3) 0.3533(3) 0.0551(13) Uani 1 1 d . . . . .
H24 H 0.8451 0.0410 0.2993 0.066 Uiso 1 1 calc R . . . .
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'
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'
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
O8 S2 C55 102.6(2) . . ?
O6 S2 O8 114.7(2) . . ?
O6 S2 C55 104.1(2) . . ?
O7 S2 O8 115.2(2) . . ?
O7 S2 O6 115.3(2) . . ?
O7 S2 C55 102.4(2) . . ?
O3 S1 O4 115.76(19) . . ?
O3 S1 C56 102.9(2) . . ?
O4 S1 C56 102.4(2) . . ?
O5 S1 O3 114.5(2) . . ?
O5 S1 O4 115.6(2) . . ?
O5 S1 C56 102.91(18) . . ?
C28 O2 C38 106.0(3) . . ?
C1 O1 C27 106.8(3) . . ?
C32 N2 C37 132.3(3) . . ?
C28 N2 C32 121.1(3) . . ?
C28 N2 C37 106.6(3) . . ?
C1 N1 C5 119.0(3) . . ?
C1 N1 C22 107.9(3) . . ?
C5 N1 C22 133.1(3) . . ?
C3 C2 C16 124.3(4) . . ?
C3 C2 C1 116.9(3) . . ?
C1 C2 C16 118.7(4) . . ?
N2 C32 C31 116.2(4) . . ?
C33 C32 N2 122.4(3) . . ?
C33 C32 C31 121.4(4) . . ?
C54 C49 C30 121.1(3) . . ?
C50 C49 C30 119.8(3) . . ?
C50 C49 C54 119.1(4) . . ?
C17 C16 C2 120.5(3) . . ?
C21 C16 C2 120.7(4) . . ?
C21 C16 C17 118.8(4) . . ?
C2 C3 C10 121.1(3) . . ?
C2 C3 C4 120.0(4) . . ?
C4 C3 C10 118.8(4) . . ?
O2 C28 N2 111.9(3) . . ?
O2 C28 C29 123.2(4) . . ?
N2 C28 C29 124.7(4) . . ?
O1 C1 N1 110.7(3) . . ?
O1 C1 C2 124.2(3) . . ?
N1 C1 C2 125.0(4) . . ?
C28 C29 C43 118.7(4) . . ?
C30 C29 C28 116.1(4) . . ?
C30 C29 C43 124.9(3) . . ?
C29 C30 C49 119.0(4) . . ?
C29 C30 C31 121.0(4) . . ?
C31 C30 C49 120.0(4) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.6(4) . . ?
C34 C33 H33 120.2 . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.3(4) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 H8 119.6 . . ?
C15 C10 C3 123.6(3) . . ?
C15 C10 C11 118.2(4) . . ?
C11 C10 C3 118.2(3) . . ?
C10 C15 H15 119.4 . . ?
C14 C15 C10 121.2(4) . . ?
C14 C15 H15 119.4 . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 C9 118.2(4) . . ?
C9 C4 C3 121.3(4) . . ?
N1 C5 C4 118.1(3) . . ?
N1 C5 C6 121.1(4) . . ?
C4 C5 C6 120.8(4) . . ?
C7 C6 C5 118.7(4) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C38 C37 N2 105.3(4) . . ?
C38 C37 C42 119.7(4) . . ?
C42 C37 N2 134.9(4) . . ?
C48 C43 C29 119.7(4) . . ?
C48 C43 C44 118.7(4) . . ?
C44 C43 C29 121.5(4) . . ?
C14 C13 H13 120.8 . . ?
C14 C13 C12 118.4(4) . . ?
C12 C13 H13 120.8 . . ?
C37 C38 O2 110.1(3) . . ?
C39 C38 O2 125.4(4) . . ?
C39 C38 C37 124.5(4) . . ?
C32 C31 C30 120.9(4) . . ?
C36 C31 C32 116.4(4) . . ?
C36 C31 C30 122.7(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 119.8 . . ?
C8 C9 C4 120.2(4) . . ?
C8 C9 H9 119.9 . . ?
C4 C9 H9 119.9 . . ?
C27 C22 N1 105.1(4) . . ?
C27 C22 C23 119.4(4) . . ?
C23 C22 N1 135.4(4) . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.8(4) . . ?
C35 C34 H34 119.6 . . ?
C49 C54 H54 120.0 . . ?
C53 C54 C49 119.9(4) . . ?
C53 C54 H54 120.0 . . ?
C43 C48 H48 119.4 . . ?
C47 C48 C43 121.2(4) . . ?
C47 C48 H48 119.4 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.4(4) . . ?
C20 C21 H21 119.8 . . ?
C31 C36 H36 118.7 . . ?
C35 C36 C31 122.7(4) . . ?
C35 C36 H36 118.7 . . ?
C34 C35 H35 120.4 . . ?
C36 C35 C34 119.2(4) . . ?
C36 C35 H35 120.4 . . ?
C15 C14 H14 119.7 . . ?
C13 C14 C15 120.7(4) . . ?
C13 C14 H14 119.7 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(4) . . ?
C45 C44 H44 119.9 . . ?
C37 C42 H42 121.9 . . ?
C41 C42 C37 116.3(4) . . ?
C41 C42 H42 121.9 . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.5(4) . . ?
C51 C50 H50 119.8 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
F2 C56 S1 112.4(3) . . ?
F2 C56 F3 106.7(4) . . ?
F2 C56 F1 107.3(3) . . ?
F3 C56 S1 111.7(3) . . ?
F3 C56 F1 106.7(4) . . ?
F1 C56 S1 111.7(3) . . ?
C38 C39 H39 122.2 . . ?
C40 C39 C38 115.6(4) . . ?
C40 C39 H39 122.2 . . ?
C21 C20 H20 119.9 . . ?
C19 C20 C21 120.3(4) . . ?
C19 C20 H20 119.9 . . ?
C51 C52 H52 120.2 . . ?
C51 C52 C53 119.7(4) . . ?
C53 C52 H52 120.2 . . ?
C22 C27 O1 109.4(4) . . ?
C26 C27 O1 126.3(4) . . ?
C26 C27 C22 124.3(4) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 C50 120.4(4) . . ?
C52 C51 H51 119.8 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.3(4) . . ?
C46 C45 H45 119.8 . . ?
C54 C53 H53 119.8 . . ?
C52 C53 C54 120.4(4) . . ?
C52 C53 H53 119.8 . . ?
C13 C12 C11 121.8(4) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C22 C23 H23 121.6 . . ?
C24 C23 C22 116.9(4) . . ?
C24 C23 H23 121.6 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.1(4) . . ?
C20 C19 H19 119.9 . . ?
C48 C47 H47 119.8 . . ?
C48 C47 C46 120.5(4) . . ?
C46 C47 H47 119.8 . . ?
F5 C55 S2 113.0(3) . . ?
F5 C55 F4 106.0(3) . . ?
F5 C55 F6 107.4(4) . . ?
F4 C55 S2 110.6(3) . . ?
F6 C55 S2 113.0(3) . . ?
F6 C55 F4 106.3(4) . . ?
C42 C41 H41 118.8 . . ?
C42 C41 C40 122.5(4) . . ?
C40 C41 H41 118.8 . . ?
C39 C40 C41 121.4(4) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C45 C46 H46 120.4 . . ?
C47 C46 C45 119.2(5) . . ?
C47 C46 H46 120.4 . . ?
C27 C26 H26 122.2 . . ?
C27 C26 C25 115.5(4) . . ?
C25 C26 H26 122.2 . . ?
C26 C25 H25 119.4 . . ?
C26 C25 C24 121.3(5) . . ?
C24 C25 H25 119.4 . . ?
C23 C24 C25 122.5(5) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
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
S2 O8 1.444(3) . ?
S2 O6 1.442(3) . ?
S2 O7 1.441(4) . ?
S2 C55 1.822(5) . ?
S1 O3 1.448(3) . ?
S1 O4 1.449(4) . ?
S1 O5 1.446(3) . ?
S1 C56 1.838(5) . ?
F2 C56 1.344(5) . ?
F3 C56 1.347(4) . ?
F1 C56 1.350(5) . ?
O2 C28 1.341(5) . ?
O2 C38 1.392(5) . ?
F5 C55 1.328(5) . ?
O1 C1 1.350(5) . ?
O1 C27 1.400(5) . ?
F4 C55 1.359(5) . ?
F6 C55 1.341(5) . ?
N2 C32 1.404(5) . ?
N2 C28 1.364(5) . ?
N2 C37 1.425(5) . ?
N1 C1 1.361(5) . ?
N1 C5 1.409(5) . ?
N1 C22 1.427(5) . ?
C2 C16 1.496(5) . ?
C2 C3 1.370(5) . ?
C2 C1 1.410(6) . ?
C32 C33 1.395(5) . ?
C32 C31 1.426(5) . ?
C49 C30 1.495(5) . ?
C49 C54 1.399(5) . ?
C49 C50 1.392(5) . ?
C16 C17 1.403(5) . ?
C16 C21 1.395(5) . ?
C3 C10 1.493(6) . ?
C3 C4 1.453(5) . ?
C28 C29 1.396(5) . ?
C29 C30 1.386(5) . ?
C29 C43 1.493(6) . ?
C30 C31 1.441(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(6) . ?
C7 C6 1.375(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(5) . ?
C10 C15 1.397(5) . ?
C10 C11 1.399(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.388(6) . ?
C4 C5 1.412(6) . ?
C4 C9 1.415(5) . ?
C5 C6 1.414(5) . ?
C6 H6 0.9500 . ?
C37 C38 1.386(6) . ?
C37 C42 1.398(6) . ?
C43 C48 1.389(6) . ?
C43 C44 1.399(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(5) . ?
C13 C12 1.386(6) . ?
C38 C39 1.380(6) . ?
C31 C36 1.413(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(6) . ?
C9 H9 0.9500 . ?
C22 C27 1.392(6) . ?
C22 C23 1.399(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.396(6) . ?
C54 H54 0.9500 . ?
C54 C53 1.392(6) . ?
C48 H48 0.9500 . ?
C48 C47 1.386(6) . ?
C21 H21 0.9500 . ?
C21 C20 1.394(6) . ?
C36 H36 0.9500 . ?
C36 C35 1.380(6) . ?
C35 H35 0.9500 . ?
C14 H14 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.402(6) . ?
C42 H42 0.9500 . ?
C42 C41 1.392(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.385(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.375(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.371(6) . ?
C52 H52 0.9500 . ?
C52 C51 1.383(6) . ?
C52 C53 1.385(6) . ?
C27 C26 1.383(6) . ?
C51 H51 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.393(6) . ?
C53 H53 0.9500 . ?
C12 H12 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.388(6) . ?
C19 H19 0.9500 . ?
C47 H47 0.9500 . ?
C47 C46 1.387(6) . ?
C41 H41 0.9500 . ?
C41 C40 1.399(6) . ?
C40 H40 0.9500 . ?
C46 H46 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.391(6) . ?
C25 H25 0.9500 . ?
C25 C24 1.393(6) . ?
C24 H24 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C28 C29 C30 -177.4(3) . . . . ?
O2 C28 C29 C43 -2.7(5) . . . . ?
O2 C38 C39 C40 176.4(4) . . . . ?
O1 C27 C26 C25 -177.3(4) . . . . ?
O3 S1 C56 F2 -167.6(3) . . . . ?
O3 S1 C56 F3 -47.6(3) . . . . ?
O3 S1 C56 F1 71.8(3) . . . . ?
O4 S1 C56 F2 -47.1(3) . . . . ?
O4 S1 C56 F3 72.8(3) . . . . ?
O4 S1 C56 F1 -167.7(3) . . . . ?
N2 C32 C33 C34 -178.9(3) . . . . ?
N2 C32 C31 C30 1.4(5) . . . . ?
N2 C32 C31 C36 178.4(3) . . . . ?
N2 C28 C29 C30 -1.3(5) . . . . ?
N2 C28 C29 C43 173.4(3) . . . . ?
N2 C37 C38 O2 1.4(4) . . . . ?
N2 C37 C38 C39 178.7(4) . . . . ?
N2 C37 C42 C41 -177.9(4) . . . . ?
O8 S2 C55 F5 -176.3(3) . . . . ?
O8 S2 C55 F4 65.1(3) . . . . ?
O8 S2 C55 F6 -54.0(4) . . . . ?
O5 S1 C56 F2 73.2(3) . . . . ?
O5 S1 C56 F3 -166.8(3) . . . . ?
O5 S1 C56 F1 -47.4(3) . . . . ?
N1 C5 C6 C7 -179.5(3) . . . . ?
N1 C22 C27 O1 -2.0(4) . . . . ?
N1 C22 C27 C26 178.2(4) . . . . ?
N1 C22 C23 C24 179.4(4) . . . . ?
O6 S2 C55 F5 63.9(4) . . . . ?
O6 S2 C55 F4 -54.8(3) . . . . ?
O6 S2 C55 F6 -173.8(3) . . . . ?
O7 S2 C55 F5 -56.5(4) . . . . ?
O7 S2 C55 F4 -175.2(3) . . . . ?
O7 S2 C55 F6 65.8(4) . . . . ?
C2 C16 C17 C18 176.0(4) . . . . ?
C2 C16 C21 C20 -175.6(4) . . . . ?
C2 C3 C10 C15 -82.9(5) . . . . ?
C2 C3 C10 C11 98.3(4) . . . . ?
C2 C3 C4 C5 -5.8(5) . . . . ?
C2 C3 C4 C9 174.6(3) . . . . ?
C32 N2 C28 O2 179.9(3) . . . . ?
C32 N2 C28 C29 3.4(5) . . . . ?
C32 N2 C37 C38 -179.9(3) . . . . ?
C32 N2 C37 C42 -1.9(7) . . . . ?
C32 C33 C34 C35 0.9(5) . . . . ?
C32 C31 C36 C35 0.4(5) . . . . ?
C49 C30 C31 C32 179.4(3) . . . . ?
C49 C30 C31 C36 2.6(5) . . . . ?
C49 C54 C53 C52 1.4(7) . . . . ?
C49 C50 C51 C52 -0.1(7) . . . . ?
C16 C2 C3 C10 5.5(5) . . . . ?
C16 C2 C3 C4 -178.1(3) . . . . ?
C16 C2 C1 O1 -0.2(5) . . . . ?
C16 C2 C1 N1 -175.3(3) . . . . ?
C16 C17 C18 C19 -0.4(7) . . . . ?
C16 C21 C20 C19 -0.4(7) . . . . ?
C3 C2 C16 C17 -102.2(5) . . . . ?
C3 C2 C16 C21 73.9(5) . . . . ?
C3 C2 C1 O1 177.2(3) . . . . ?
C3 C2 C1 N1 2.0(5) . . . . ?
C3 C10 C15 C14 -178.1(3) . . . . ?
C3 C10 C11 C12 178.8(4) . . . . ?
C3 C4 C5 N1 0.2(5) . . . . ?
C3 C4 C5 C6 -179.9(3) . . . . ?
C3 C4 C9 C8 179.9(3) . . . . ?
C28 O2 C38 C37 -0.6(4) . . . . ?
C28 O2 C38 C39 -177.8(4) . . . . ?
C28 N2 C32 C33 174.6(3) . . . . ?
C28 N2 C32 C31 -3.2(4) . . . . ?
C28 N2 C37 C38 -1.7(4) . . . . ?
C28 N2 C37 C42 176.3(4) . . . . ?
C28 C29 C30 C49 -179.6(3) . . . . ?
C28 C29 C30 C31 -0.7(5) . . . . ?
C28 C29 C43 C48 -107.7(4) . . . . ?
C28 C29 C43 C44 67.6(5) . . . . ?
C1 O1 C27 C22 1.1(4) . . . . ?
C1 O1 C27 C26 -179.1(4) . . . . ?
C1 N1 C5 C4 6.2(4) . . . . ?
C1 N1 C5 C6 -173.7(3) . . . . ?
C1 N1 C22 C27 2.2(4) . . . . ?
C1 N1 C22 C23 -174.9(4) . . . . ?
C1 C2 C16 C17 75.0(5) . . . . ?
C1 C2 C16 C21 -108.9(4) . . . . ?
C1 C2 C3 C10 -171.8(3) . . . . ?
C1 C2 C3 C4 4.7(5) . . . . ?
C29 C30 C31 C32 0.5(5) . . . . ?
C29 C30 C31 C36 -176.3(3) . . . . ?
C29 C43 C48 C47 176.1(4) . . . . ?
C29 C43 C44 C45 -176.3(4) . . . . ?
C30 C49 C54 C53 179.9(4) . . . . ?
C30 C49 C50 C51 179.4(4) . . . . ?
C30 C29 C43 C48 66.5(5) . . . . ?
C30 C29 C43 C44 -118.2(4) . . . . ?
C30 C31 C36 C35 177.3(3) . . . . ?
C33 C32 C31 C30 -176.5(3) . . . . ?
C33 C32 C31 C36 0.5(5) . . . . ?
C33 C34 C35 C36 -0.1(5) . . . . ?
C7 C8 C9 C4 -0.6(5) . . . . ?
C8 C7 C6 C5 -1.0(5) . . . . ?
C10 C3 C4 C5 170.7(3) . . . . ?
C10 C3 C4 C9 -8.9(5) . . . . ?
C10 C15 C14 C13 -0.7(6) . . . . ?
C10 C11 C12 C13 -0.5(7) . . . . ?
C15 C10 C11 C12 -0.1(6) . . . . ?
C4 C3 C10 C15 100.6(4) . . . . ?
C4 C3 C10 C11 -78.2(4) . . . . ?
C4 C5 C6 C7 0.6(5) . . . . ?
C5 N1 C1 O1 176.6(3) . . . . ?
C5 N1 C1 C2 -7.7(5) . . . . ?
C5 N1 C22 C27 -175.6(3) . . . . ?
C5 N1 C22 C23 7.3(7) . . . . ?
C5 C4 C9 C8 0.2(5) . . . . ?
C6 C7 C8 C9 1.0(5) . . . . ?
C37 N2 C32 C33 -7.3(5) . . . . ?
C37 N2 C32 C31 174.8(3) . . . . ?
C37 N2 C28 O2 1.4(4) . . . . ?
C37 N2 C28 C29 -175.1(3) . . . . ?
C37 C38 C39 C40 -0.5(6) . . . . ?
C37 C42 C41 C40 0.2(6) . . . . ?
C43 C29 C30 C49 6.1(5) . . . . ?
C43 C29 C30 C31 -175.0(3) . . . . ?
C43 C48 C47 C46 -0.6(7) . . . . ?
C43 C44 C45 C46 1.1(6) . . . . ?
C38 O2 C28 N2 -0.6(4) . . . . ?
C38 O2 C28 C29 176.0(3) . . . . ?
C38 C37 C42 C41 -0.1(5) . . . . ?
C38 C39 C40 C41 0.5(7) . . . . ?
C31 C32 C33 C34 -1.1(5) . . . . ?
C31 C36 C35 C34 -0.6(6) . . . . ?
C17 C16 C21 C20 0.6(6) . . . . ?
C17 C18 C19 C20 0.6(7) . . . . ?
C9 C4 C5 N1 179.8(3) . . . . ?
C9 C4 C5 C6 -0.2(5) . . . . ?
C22 N1 C1 O1 -1.6(4) . . . . ?
C22 N1 C1 C2 174.1(3) . . . . ?
C22 N1 C5 C4 -176.2(3) . . . . ?
C22 N1 C5 C6 3.9(5) . . . . ?
C22 C27 C26 C25 2.4(6) . . . . ?
C22 C23 C24 C25 0.3(7) . . . . ?
C54 C49 C30 C29 -107.8(4) . . . . ?
C54 C49 C30 C31 73.2(5) . . . . ?
C54 C49 C50 C51 0.6(6) . . . . ?
C48 C43 C44 C45 -0.9(6) . . . . ?
C48 C47 C46 C45 0.7(7) . . . . ?
C21 C16 C17 C18 -0.2(6) . . . . ?
C21 C20 C19 C18 -0.2(7) . . . . ?
C14 C13 C12 C11 0.5(6) . . . . ?
C44 C43 C48 C47 0.7(6) . . . . ?
C44 C45 C46 C47 -1.0(7) . . . . ?
C42 C37 C38 O2 -177.0(3) . . . . ?
C42 C37 C38 C39 0.3(6) . . . . ?
C42 C41 C40 C39 -0.4(7) . . . . ?
C50 C49 C30 C29 73.4(5) . . . . ?
C50 C49 C30 C31 -105.6(4) . . . . ?
C50 C49 C54 C53 -1.3(6) . . . . ?
C11 C10 C15 C14 0.7(6) . . . . ?
C27 O1 C1 N1 0.3(4) . . . . ?
C27 O1 C1 C2 -175.5(3) . . . . ?
C27 C22 C23 C24 2.6(6) . . . . ?
C27 C26 C25 C24 0.6(6) . . . . ?
C51 C52 C53 C54 -0.9(7) . . . . ?
C53 C52 C51 C50 0.3(7) . . . . ?
C12 C13 C14 C15 0.1(6) . . . . ?
C23 C22 C27 O1 175.6(3) . . . . ?
C23 C22 C27 C26 -4.2(6) . . . . ?
C26 C25 C24 C23 -2.0(7) . . . . ?
