#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:24:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179244 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/64/4316467.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_4316467
loop_
_publ_author_name
'Caleb D. Martin'
'Paul J. Ragogna'
_publ_contact_author_address
;
Department of Chemistry, The University of Western Ontario, 
The Chemistry Building, 1151 Richmond Street, London, Ontario N6A 5B7, Canada
;
_publ_contact_author_email       pragogna@uwo.ca
_publ_contact_author_fax         1-519-661-3022
_publ_contact_author_name        'Paul J. Ragogna'
_publ_contact_author_phone       1-519-661-2111x87048
_publ_section_title
;
 Synthesis and Reactivity of Sulfur(II) Dications Stabilized Using
 Monodentate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8164
_journal_page_last               8172
_journal_paper_doi               10.1021/ic1012582
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C31 H32 F6 N4 O6 S3'
_chemical_formula_weight         766.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.243(4)
_cell_angle_beta                 95.421(4)
_cell_angle_gamma                98.949(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3050(5)
_cell_length_b                   15.0203(10)
_cell_length_c                   15.1251(10)
_cell_measurement_reflns_used    18466
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.79
_cell_measurement_theta_min      1.00
_cell_volume                     1760.2(2)
_computing_cell_refinement       SAINT
_computing_data_collection       APEX2
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2001)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .938
_diffrn_measured_fraction_theta_max .938
_diffrn_measurement_device_type  'Bruker APEX 11 CCD'
_diffrn_measurement_method       'φ scans, and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9198
_diffrn_reflns_theta_full        24.72
_diffrn_reflns_theta_max         24.72
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.290
_exptl_absorpt_correction_T_max  0.9716
_exptl_absorpt_correction_T_min  0.9523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SAINT
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.976
_refine_diff_density_min         -.571
_refine_diff_density_rms         .079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         5645
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1348P)²+2.7080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2182
_refine_ls_wR_factor_ref         0.2322
_reflns_number_gt                4575
_reflns_number_total             5645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1012582_si_002_5.cif
_cod_data_source_block           8Ph
_cod_database_code               4316467
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.31859(14) 0.54685(8) 0.31943(9) 0.0537(3) Uani 1 1 d . . .
N1 N 0.3930(4) 0.4866(2) 0.2263(2) 0.0450(8) Uani 1 1 d . . .
N2 N 0.5528(4) 0.3684(2) 0.1688(2) 0.0362(7) Uani 1 1 d . . .
N4 N 0.6274(5) 0.4841(3) 0.3215(3) 0.0560(10) Uani 1 1 d . . .
N38 N 0.4379(4) 0.6658(3) 0.3545(2) 0.0479(9) Uani 1 1 d . . .
C1 C 0.8721(7) 1.1361(4) 0.5296(4) 0.0696(15) Uani 1 1 d . . .
H1A H 0.9306 1.2000 0.5529 0.084 Uiso 1 1 calc R . .
C2 C 0.7789(7) 1.1026(4) 0.4422(4) 0.0695(14) Uani 1 1 d . . .
H2A H 0.7742 1.1435 0.4050 0.083 Uiso 1 1 calc R . .
C3 C 0.6923(6) 1.0104(4) 0.4081(3) 0.0612(12) Uani 1 1 d . . .
H3A H 0.6281 0.9882 0.3477 0.073 Uiso 1 1 calc R . .
C4 C 0.6984(5) 0.9501(3) 0.4615(3) 0.0456(10) Uani 1 1 d . . .
C5 C 0.6089(5) 0.8507(3) 0.4249(3) 0.0464(10) Uani 1 1 d . . .
C6 C 0.4640(5) 0.8237(3) 0.3580(3) 0.0546(11) Uani 1 1 d . . .
H6A H 0.4247 0.8705 0.3358 0.066 Uiso 1 1 calc R . .
C7 C 0.3806(5) 0.7330(3) 0.3251(3) 0.0558(11) Uani 1 1 d . . .
H7A H 0.2822 0.7166 0.2815 0.067 Uiso 1 1 calc R . .
C9 C 0.5326(5) 0.4522(3) 0.2449(3) 0.0416(9) Uani 1 1 d . . .
C10 C 0.4699(5) 0.2057(3) 0.0859(3) 0.0424(9) Uani 1 1 d . . .
H10A H 0.4000 0.1464 0.0773 0.051 Uiso 1 1 calc R . .
C11 C 0.5884(5) 0.2116(3) 0.0269(3) 0.0388(9) Uani 1 1 d . . .
C12 C 0.6004(5) 0.1284(3) -0.0522(3) 0.0418(9) Uani 1 1 d . . .
C13 C 0.4635(6) 0.0572(3) -0.0953(3) 0.0512(10) Uani 1 1 d . . .
H13A H 0.3614 0.0611 -0.0724 0.061 Uiso 1 1 calc R . .
C14 C 0.4739(7) -0.0192(3) -0.1710(3) 0.0587(12) Uani 1 1 d . . .
H14A H 0.3787 -0.0669 -0.1998 0.070 Uiso 1 1 calc R . .
C15 C 0.6186(7) -0.0269(3) -0.2050(4) 0.0653(13) Uani 1 1 d . . .
H15A H 0.6249 -0.0798 -0.2569 0.078 Uiso 1 1 calc R . .
C16 C 0.8805(7) 1.0775(4) 0.5828(4) 0.0686(14) Uani 1 1 d . . .
H16A H 0.9455 1.1007 0.6430 0.082 Uiso 1 1 calc R . .
C17 C 0.7952(6) 0.9849(4) 0.5499(3) 0.0577(12) Uani 1 1 d . . .
H17A H 0.8022 0.9445 0.5875 0.069 Uiso 1 1 calc R . .
C18 C 0.6618(6) 0.7794(3) 0.4531(3) 0.0547(11) Uani 1 1 d . . .
H18A H 0.7595 0.7939 0.4970 0.066 Uiso 1 1 calc R . .
C19 C 0.5734(6) 0.6862(3) 0.4179(3) 0.0550(11) Uani 1 1 d . . .
H19A H 0.6089 0.6376 0.4387 0.066 Uiso 1 1 calc R . .
C20 C 0.3121(5) 0.4724(3) 0.1277(3) 0.0448(10) Uani 1 1 d . . .
H20A H 0.3477 0.4165 0.0850 0.054 Uiso 1 1 calc R . .
C21 C 0.1276(5) 0.4487(4) 0.1198(4) 0.0699(15) Uani 1 1 d . . .
H21A H 0.0777 0.4393 0.0556 0.105 Uiso 1 1 calc R . .
H21B H 0.0890 0.5009 0.1631 0.105 Uiso 1 1 calc R . .
H21C H 0.0958 0.3903 0.1357 0.105 Uiso 1 1 calc R . .
C22 C 0.3706(6) 0.5566(3) 0.0973(4) 0.0586(12) Uani 1 1 d . . .
H22A H 0.4912 0.5683 0.1031 0.088 Uiso 1 1 calc R . .
H22B H 0.3357 0.6125 0.1370 0.088 Uiso 1 1 calc R . .
H22C H 0.3233 0.5440 0.0319 0.088 Uiso 1 1 calc R . .
C23 C 0.7630(6) 0.4393(4) 0.3466(3) 0.0616(13) Uani 1 1 d . . .
H23A H 0.7838 0.3909 0.2894 0.074 Uiso 1 1 calc R . .
C24 C 0.9134(7) 0.5158(5) 0.3853(4) 0.0789(16) Uani 1 1 d . . .
H24A H 0.9428 0.5442 0.3370 0.118 Uiso 1 1 calc R . .
H24B H 1.0049 0.4885 0.4048 0.118 Uiso 1 1 calc R . .
H24C H 0.8908 0.5648 0.4393 0.118 Uiso 1 1 calc R . .
C25 C 0.7118(7) 0.3911(4) 0.4177(4) 0.0744(15) Uani 1 1 d . . .
H25A H 0.6144 0.3409 0.3892 0.112 Uiso 1 1 calc R . .
H25B H 0.6855 0.4381 0.4722 0.112 Uiso 1 1 calc R . .
H25C H 0.8023 0.3633 0.4377 0.112 Uiso 1 1 calc R . .
C26 C 0.6921(5) 0.2995(3) 0.0446(3) 0.0394(9) Uani 1 1 d . . .
H26A H 0.7761 0.3058 0.0071 0.047 Uiso 1 1 calc R . .
C27 C 0.6733(5) 0.3765(3) 0.1154(3) 0.0392(9) Uani 1 1 d . . .
H27A H 0.7448 0.4360 0.1274 0.047 Uiso 1 1 calc R . .
C28 C 0.7564(7) 0.0429(4) -0.1631(5) 0.0782(17) Uani 1 1 d . . .
H28A H 0.8580 0.0378 -0.1865 0.094 Uiso 1 1 calc R . .
C29 C 0.7479(6) 0.1201(3) -0.0877(4) 0.0635(13) Uani 1 1 d . . .
H29A H 0.8434 0.1679 -0.0598 0.076 Uiso 1 1 calc R . .
C99A C 0.4537(5) 0.2841(3) 0.1555(3) 0.0440(9) Uani 1 1 d . . .
H99A H 0.3723 0.2793 0.1948 0.053 Uiso 1 1 calc R . .
S5 S 0.13964(15) 0.26893(9) 0.32576(9) 0.0575(4) Uani 1 1 d . . .
F13 F -0.0365(4) 0.0988(2) 0.2435(3) 0.0965(12) Uani 1 1 d . . .
F14 F -0.1481(4) 0.2118(3) 0.2203(4) 0.1130(14) Uani 1 1 d . . .
F15 F 0.0567(6) 0.1674(3) 0.1490(3) 0.1136(14) Uani 1 1 d . . .
O3 O 0.1605(6) 0.3495(3) 0.2957(3) 0.0903(13) Uani 1 1 d . . .
O4 O 0.2834(4) 0.2270(3) 0.3243(3) 0.0789(11) Uani 1 1 d . . .
O5 O 0.0578(5) 0.2754(3) 0.4060(3) 0.0744(10) Uani 1 1 d . . .
C60 C 0.0024(7) 0.1860(4) 0.2336(4) 0.0699(14) Uani 1 1 d . . .
C58 C 0.7949(6) 0.7640(3) 0.1536(3) 0.0564(11) Uiso 1 1 d D . .
S3 S 0.9045(4) 0.6786(2) 0.1791(2) 0.0523(10) Uani 0.661(13) 1 d PD A 1
O25 O 0.8039(10) 0.5893(4) 0.1263(10) 0.056(4) Uani 0.661(13) 1 d PD A 1
O26 O 1.0572(7) 0.6990(5) 0.1519(8) 0.083(3) Uani 0.661(13) 1 d PD A 1
O27 O 0.9035(19) 0.7038(6) 0.2783(5) 0.139(5) Uani 0.661(13) 1 d PDU A 1
F3 F 0.7901(13) 0.7534(6) 0.0624(4) 0.094(3) Uani 0.661(13) 1 d PD A 1
F6 F 0.6477(9) 0.7552(5) 0.1703(11) 0.110(4) Uani 0.661(13) 1 d PDU A 1
F2 F 0.8704(15) 0.8528(5) 0.1985(10) 0.082(3) Uani 0.661(13) 1 d PD A 1
S3A S 0.9255(9) 0.6791(5) 0.1588(9) 0.124(5) Uani 0.339(13) 1 d PGDU A 2
O26A O 0.8137(16) 0.5905(6) 0.1398(12) 0.070(11) Uani 0.339(13) 1 d PGD A 2
O27A O 1.020(2) 0.6846(10) 0.0858(16) 0.149(12) Uani 0.339(13) 1 d PGDU A 2
O25A O 1.015(2) 0.7172(10) 0.2519(13) 0.179(17) Uani 0.339(13) 1 d PGDU A 2
F3A F 0.694(2) 0.7380(9) 0.0744(12) 0.138(11) Uani 0.339(13) 1 d PGDU A 2
F6A F 0.6888(19) 0.7662(12) 0.2197(15) 0.199(17) Uani 0.339(13) 1 d PGDU A 2
F2A F 0.8722(18) 0.8500(5) 0.1741(13) 0.067(6) Uani 0.339(13) 1 d PGD A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F .0171 .0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .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
N1 S1 N38 105.37(17) . . ?
C9 N1 C20 122.8(3) . . ?
C9 N1 S1 115.8(3) . . ?
C20 N1 S1 121.4(3) . . ?
C99A N2 C27 121.0(3) . . ?
C99A N2 C9 119.1(3) . . ?
C27 N2 C9 119.9(3) . . ?
C9 N4 C23 123.8(4) . . ?
C19 N38 C7 122.3(4) . . ?
C19 N38 S1 117.3(3) . . ?
C7 N38 S1 120.0(3) . . ?
C16 C1 C2 119.9(5) . . ?
C16 C1 H1A 120.1 . . ?
C2 C1 H1A 120.1 . . ?
C1 C2 C3 120.6(5) . . ?
C1 C2 H2A 119.7 . . ?
C3 C2 H2A 119.7 . . ?
C2 C3 C4 120.3(5) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C3 C4 C17 118.4(4) . . ?
C3 C4 C5 120.7(4) . . ?
C17 C4 C5 120.9(4) . . ?
C18 C5 C6 116.7(4) . . ?
C18 C5 C4 122.0(4) . . ?
C6 C5 C4 121.3(4) . . ?
C7 C6 C5 121.5(4) . . ?
C7 C6 H6A 119.3 . . ?
C5 C6 H6A 119.3 . . ?
N38 C7 C6 119.6(4) . . ?
N38 C7 H7A 120.2 . . ?
C6 C7 H7A 120.2 . . ?
N4 C9 N1 123.6(4) . . ?
N4 C9 N2 122.7(4) . . ?
N1 C9 N2 113.5(3) . . ?
C99A C10 C11 120.7(4) . . ?
C99A C10 H10A 119.7 . . ?
C11 C10 H10A 119.7 . . ?
C26 C11 C10 117.4(4) . . ?
C26 C11 C12 121.5(4) . . ?
C10 C11 C12 121.1(3) . . ?
C13 C12 C29 117.9(4) . . ?
C13 C12 C11 121.0(4) . . ?
C29 C12 C11 121.0(4) . . ?
C14 C13 C12 120.9(4) . . ?
C14 C13 H13A 119.5 . . ?
C12 C13 H13A 119.5 . . ?
C15 C14 C13 120.8(5) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C14 C15 C28 119.3(5) . . ?
C14 C15 H15A 120.3 . . ?
C28 C15 H15A 120.3 . . ?
C1 C16 C17 120.5(5) . . ?
C1 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
C16 C17 C4 120.4(5) . . ?
C16 C17 H17A 119.8 . . ?
C4 C17 H17A 119.8 . . ?
C5 C18 C19 120.7(4) . . ?
C5 C18 H18A 119.7 . . ?
C19 C18 H18A 119.7 . . ?
N38 C19 C18 119.3(4) . . ?
N38 C19 H19A 120.3 . . ?
C18 C19 H19A 120.3 . . ?
C22 C20 C21 113.0(4) . . ?
C22 C20 N1 110.8(3) . . ?
C21 C20 N1 110.7(4) . . ?
C22 C20 H20A 107.4 . . ?
C21 C20 H20A 107.4 . . ?
N1 C20 H20A 107.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C23 C24 107.6(4) . . ?
N4 C23 C25 108.1(4) . . ?
C24 C23 C25 112.2(4) . . ?
N4 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
C25 C23 H23A 109.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C11 120.3(4) . . ?
C27 C26 H26A 119.8 . . ?
C11 C26 H26A 119.8 . . ?
N2 C27 C26 120.2(3) . . ?
N2 C27 H27A 119.9 . . ?
C26 C27 H27A 119.9 . . ?
C15 C28 C29 120.6(5) . . ?
C15 C28 H28A 119.7 . . ?
C29 C28 H28A 119.7 . . ?
C28 C29 C12 120.4(5) . . ?
C28 C29 H29A 119.8 . . ?
C12 C29 H29A 119.8 . . ?
N2 C99A C10 120.2(4) . . ?
N2 C99A H99A 119.9 . . ?
C10 C99A H99A 119.9 . . ?
O3 S5 O5 116.5(3) . . ?
O3 S5 O4 112.7(3) . . ?
O5 S5 O4 115.9(2) . . ?
O3 S5 C60 102.2(3) . . ?
O5 S5 C60 104.5(3) . . ?
O4 S5 C60 102.5(2) . . ?
F13 C60 F15 103.3(5) . . ?
F13 C60 F14 104.0(4) . . ?
F15 C60 F14 105.7(5) . . ?
F13 C60 S5 114.7(4) . . ?
F15 C60 S5 114.7(4) . . ?
F14 C60 S5 113.3(4) . . ?
F6 C58 F2A 114.8(9) . . ?
F6 C58 F3A 70.7(10) . . ?
F2A C58 F3A 111.4(9) . . ?
F6 C58 F2 107.8(7) . . ?
F2A C58 F2 15.8(14) . . ?
F3A C58 F2 123.9(9) . . ?
F6 C58 F3 107.5(8) . . ?
F2A C58 F3 90.2(10) . . ?
F3A C58 F3 37.3(9) . . ?
F2 C58 F3 106.0(8) . . ?
F6 C58 F6A 32.4(9) . . ?
F2A C58 F6A 104.9(7) . . ?
F3A C58 F6A 103.0(7) . . ?
F2 C58 F6A 91.7(12) . . ?
F3 C58 F6A 139.8(9) . . ?
F6 C58 S3 114.5(5) . . ?
F2A C58 S3 118.3(7) . . ?
F3A C58 S3 118.3(6) . . ?
F2 C58 S3 112.7(5) . . ?
F3 C58 S3 107.9(4) . . ?
F6A C58 S3 97.4(8) . . ?
F6 C58 S3A 123.8(6) . . ?
F2A C58 S3A 114.6(6) . . ?
F3A C58 S3A 112.8(6) . . ?
F2 C58 S3A 112.5(6) . . ?
F3 C58 S3A 97.3(6) . . ?
F6A C58 S3A 109.0(7) . . ?
S3 C58 S3A 11.7(4) . . ?
O26 S3 O25 116.0(5) . . ?
O26 S3 O27 115.5(6) . . ?
O25 S3 O27 114.4(6) . . ?
O26 S3 C58 104.3(3) . . ?
O25 S3 C58 104.2(4) . . ?
O27 S3 C58 99.6(5) . . ?
O27A S3A O25A 115.4 . . ?
O27A S3A O26A 114.6 . . ?
O25A S3A O26A 115.1 . . ?
O27A S3A C58 100.9(5) . . ?
O25A S3A C58 103.4(4) . . ?
O26A S3A C58 104.9(4) . . ?
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 N1 1.664(4) . ?
S1 N38 1.801(4) . ?
N1 C9 1.379(5) . ?
N1 C20 1.517(5) . ?
N2 C99A 1.348(5) . ?
N2 C27 1.357(5) . ?
N2 C9 1.476(5) . ?
N4 C9 1.254(5) . ?
N4 C23 1.474(6) . ?
N38 C19 1.340(6) . ?
N38 C7 1.349(6) . ?
C1 C16 1.361(8) . ?
C1 C2 1.375(8) . ?
C1 H1A 0.9500 . ?
C2 C3 1.377(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.385(6) . ?
C3 H3A 0.9500 . ?
C4 C17 1.400(6) . ?
C4 C5 1.475(6) . ?
C5 C18 1.380(6) . ?
C5 C6 1.419(6) . ?
C6 C7 1.350(6) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C10 C99A 1.361(6) . ?
C10 C11 1.400(6) . ?
C10 H10A 0.9500 . ?
C11 C26 1.397(5) . ?
C11 C12 1.475(6) . ?
C12 C13 1.389(6) . ?
C12 C29 1.392(6) . ?
C13 C14 1.380(7) . ?
C13 H13A 0.9500 . ?
C14 C15 1.358(7) . ?
C14 H14A 0.9500 . ?
C15 C28 1.381(8) . ?
C15 H15A 0.9500 . ?
C16 C17 1.379(7) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C19 1.395(7) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C22 1.496(6) . ?
C20 C21 1.504(6) . ?
C20 H20A 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.496(8) . ?
C23 C25 1.522(8) . ?
C23 H23A 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.365(6) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 C29 1.382(7) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C99A H99A 0.9500 . ?
S5 O3 1.406(4) . ?
S5 O5 1.432(4) . ?
S5 O4 1.433(4) . ?
S5 C60 1.738(7) . ?
F13 C60 1.355(6) . ?
F14 C60 1.379(6) . ?
F15 C60 1.362(7) . ?
C58 F6 1.266(7) . ?
C58 F2A 1.283(11) . ?
C58 F3A 1.313(11) . ?
C58 F2 1.325(9) . ?
C58 F3 1.338(8) . ?
C58 F6A 1.390(14) . ?
C58 S3 1.791(5) . ?
C58 S3A 1.811(8) . ?
S3 O26 1.387(7) . ?
S3 O25 1.424(7) . ?
S3 O27 1.436(9) . ?
S3A O27A 1.4298 . ?
S3A O25A 1.4323 . ?
S3A O26A 1.4327 . ?
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
N38 S1 N1 C9 82.9(3) . . . . ?
N38 S1 N1 C20 -96.2(3) . . . . ?
N1 S1 N38 C19 -91.6(3) . . . . ?
N1 S1 N38 C7 95.6(4) . . . . ?
C16 C1 C2 C3 0.6(8) . . . . ?
C1 C2 C3 C4 -0.2(8) . . . . ?
C2 C3 C4 C17 -0.5(7) . . . . ?
C2 C3 C4 C5 -178.7(4) . . . . ?
C3 C4 C5 C18 151.7(5) . . . . ?
C17 C4 C5 C18 -26.5(6) . . . . ?
C3 C4 C5 C6 -27.8(6) . . . . ?
C17 C4 C5 C6 154.0(4) . . . . ?
C18 C5 C6 C7 1.2(7) . . . . ?
C4 C5 C6 C7 -179.2(4) . . . . ?
C19 N38 C7 C6 2.0(7) . . . . ?
S1 N38 C7 C6 174.4(4) . . . . ?
C5 C6 C7 N38 -1.6(7) . . . . ?
C23 N4 C9 N1 171.1(4) . . . . ?
C23 N4 C9 N2 -3.5(7) . . . . ?
C20 N1 C9 N4 159.0(4) . . . . ?
S1 N1 C9 N4 -20.1(6) . . . . ?
C20 N1 C9 N2 -26.0(5) . . . . ?
S1 N1 C9 N2 154.9(3) . . . . ?
C99A N2 C9 N4 102.0(5) . . . . ?
C27 N2 C9 N4 -75.9(5) . . . . ?
C99A N2 C9 N1 -73.0(4) . . . . ?
C27 N2 C9 N1 109.0(4) . . . . ?
C99A C10 C11 C26 2.3(6) . . . . ?
C99A C10 C11 C12 -176.4(4) . . . . ?
C26 C11 C12 C13 -151.4(4) . . . . ?
C10 C11 C12 C13 27.2(6) . . . . ?
C26 C11 C12 C29 26.7(6) . . . . ?
C10 C11 C12 C29 -154.7(4) . . . . ?
C29 C12 C13 C14 -0.1(7) . . . . ?
C11 C12 C13 C14 178.1(4) . . . . ?
C12 C13 C14 C15 0.4(7) . . . . ?
C13 C14 C15 C28 -0.3(8) . . . . ?
C2 C1 C16 C17 -0.4(8) . . . . ?
C1 C16 C17 C4 -0.3(7) . . . . ?
C3 C4 C17 C16 0.7(7) . . . . ?
C5 C4 C17 C16 178.9(4) . . . . ?
C6 C5 C18 C19 -1.1(7) . . . . ?
C4 C5 C18 C19 179.3(4) . . . . ?
C7 N38 C19 C18 -1.9(7) . . . . ?
S1 N38 C19 C18 -174.6(3) . . . . ?
C5 C18 C19 N38 1.5(7) . . . . ?
C9 N1 C20 C22 -95.3(5) . . . . ?
S1 N1 C20 C22 83.8(4) . . . . ?
C9 N1 C20 C21 138.6(4) . . . . ?
S1 N1 C20 C21 -42.3(5) . . . . ?
C9 N4 C23 C24 132.5(5) . . . . ?
C9 N4 C23 C25 -106.1(5) . . . . ?
C10 C11 C26 C27 -1.8(5) . . . . ?
C12 C11 C26 C27 176.8(4) . . . . ?
C99A N2 C27 C26 2.5(5) . . . . ?
C9 N2 C27 C26 -179.6(3) . . . . ?
C11 C26 C27 N2 -0.5(6) . . . . ?
C14 C15 C28 C29 -0.1(9) . . . . ?
C15 C28 C29 C12 0.5(9) . . . . ?
C13 C12 C29 C28 -0.3(8) . . . . ?
C11 C12 C29 C28 -178.5(5) . . . . ?
C27 N2 C99A C10 -2.0(6) . . . . ?
C9 N2 C99A C10 -179.9(3) . . . . ?
C11 C10 C99A N2 -0.4(6) . . . . ?
O3 S5 C60 F13 178.3(4) . . . . ?
O5 S5 C60 F13 -59.8(4) . . . . ?
O4 S5 C60 F13 61.4(4) . . . . ?
O3 S5 C60 F15 59.0(5) . . . . ?
O5 S5 C60 F15 -179.2(4) . . . . ?
O4 S5 C60 F15 -57.9(5) . . . . ?
O3 S5 C60 F14 -62.5(5) . . . . ?
O5 S5 C60 F14 59.3(4) . . . . ?
O4 S5 C60 F14 -179.4(4) . . . . ?
F6 C58 S3 O26 177.4(8) . . . . ?
F2A C58 S3 O26 -42.4(12) . . . . ?
F3A C58 S3 O26 97.0(12) . . . . ?
F2 C58 S3 O26 -58.8(9) . . . . ?
F3 C58 S3 O26 57.9(6) . . . . ?
F6A C58 S3 O26 -153.8(9) . . . . ?
S3A C58 S3 O26 32.3(16) . . . . ?
F6 C58 S3 O25 55.4(9) . . . . ?
F2A C58 S3 O25 -164.5(13) . . . . ?
F3A C58 S3 O25 -25.0(14) . . . . ?
F2 C58 S3 O25 179.1(8) . . . . ?
F3 C58 S3 O25 -64.2(7) . . . . ?
F6A C58 S3 O25 84.1(11) . . . . ?
S3A C58 S3 O25 -89.7(16) . . . . ?
F6 C58 S3 O27 -63.0(9) . . . . ?
F2A C58 S3 O27 77.1(11) . . . . ?
F3A C58 S3 O27 -143.4(12) . . . . ?
F2 C58 S3 O27 60.7(9) . . . . ?
F3 C58 S3 O27 177.4(6) . . . . ?
F6A C58 S3 O27 -34.3(9) . . . . ?
S3A C58 S3 O27 151.9(17) . . . . ?
F6 C58 S3A O27A 146.0(10) . . . . ?
F2A C58 S3A O27A -64.3(9) . . . . ?
F3A C58 S3A O27A 64.6(9) . . . . ?
F2 C58 S3A O27A -81.4(11) . . . . ?
F3 C58 S3A O27A 29.3(7) . . . . ?
F6A C58 S3A O27A 178.4(5) . . . . ?
S3 C58 S3A O27A -175.1(18) . . . . ?
F6 C58 S3A O25A -94.3(10) . . . . ?
F2A C58 S3A O25A 55.4(10) . . . . ?
F3A C58 S3A O25A -175.7(7) . . . . ?
F2 C58 S3A O25A 38.3(11) . . . . ?
F3 C58 S3A O25A 149.0(7) . . . . ?
F6A C58 S3A O25A -61.9(6) . . . . ?
S3 C58 S3A O25A -55.4(18) . . . . ?
F6 C58 S3A O26A 26.7(10) . . . . ?
F2A C58 S3A O26A 176.3(8) . . . . ?
F3A C58 S3A O26A -54.8(9) . . . . ?
F2 C58 S3A O26A 159.2(11) . . . . ?
F3 C58 S3A O26A -90.1(7) . . . . ?
F6A C58 S3A O26A 59.0(6) . . . . ?
S3 C58 S3A O26A 65.5(18) . . . . ?
