#------------------------------------------------------------------------------
#$Date: 2022-02-01 01:09:53 +0200 (Tue, 01 Feb 2022) $
#$Revision: 272358 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/62/1566203.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_1566203
loop_
_publ_author_name
'Mirzaei, Saber'
'Espinoza Castro, Victor M.'
'Hernández Sánchez, Raúl'
_publ_section_title
;
 Nonspherical anion sequestration by C--H hydrogen bonding
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC07041J
_journal_year                    2022
_chemical_formula_moiety         'C H3 O3 S, C76 H68 F12 O8, C16 H36 N'
_chemical_formula_sum            'C93 H107 F12 N O11 S'
_chemical_formula_weight         1674.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-10-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-08-18 deposited with the CCDC.	2022-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.6270(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5311(2)
_cell_length_b                   20.5937(3)
_cell_length_c                   32.9760(5)
_cell_measurement_reflns_used    5405
_cell_measurement_temperature    220
_cell_measurement_theta_max      56.34
_cell_measurement_theta_min      2.53
_cell_volume                     8482.1(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX2 V2014.9-0'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      220
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_unetI/netI     0.0909
_diffrn_reflns_Laue_measured_fraction_full 0.916
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            39163
_diffrn_reflns_point_group_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        61.540
_diffrn_reflns_theta_max         61.540
_diffrn_reflns_theta_min         2.532
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.080
_exptl_absorpt_correction_T_max  0.7520
_exptl_absorpt_correction_T_min  0.6863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0649 before and 0.0490 after correction. The Ratio of minimum to maximum transmission is 0.9126. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       block
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     962
_refine_ls_number_reflns         12068
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1497
_refine_ls_R_factor_gt           0.0810
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1120P)²+10.4406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2034
_refine_ls_wR_factor_ref         0.2458
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6714
_reflns_number_total             12068
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc07041j2.cif
_cod_data_source_block           sm342second_a
_cod_database_code               1566203
_shelx_shelxl_version_number     2018/3
_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_max   0.948
_shelx_estimated_absorpt_t_min   0.928
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C1U, C0AA}
{C1V, C1W}
3. Restrained distances
 C1U-C2U = C2U-C3U = C3U-C4U = C0AA-C1AA = C1AA-C2AA = C2AA-C3AA = C1V-C2V =
 C2V-C3V = C3V-C4V = C1W-C2W = C2W-C3W = C3W-C4W
 1.52 with sigma of 0.02
4. Rigid bond restraints
 F1D, C2D, F2D, C3D, F3D, C4D, C14A, C15A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Uiso/Uaniso restraints and constraints
F1D \\sim C2D \\sim F2D \\sim C3D \\sim F3D \\sim C4D \\sim C14A \\sim C15A:
within 2A with sigma of 0.008 and sigma for terminal atoms of 0.015
Uanis(C1U) = Uanis(C0AA) = Uanis(C2U) = Uanis(C1AA) = Uanis(C3U) = Uanis(C2AA)
= Uanis(C4U) = Uanis(C3AA)
Uanis(F1D) = Uanis(F2D) = Uanis(F3D)
Uanis(C1D) = Uanis(C2D) = Uanis(C3D) = Uanis(C4D) = Uanis(C5D) = Uanis(C6D)
Uanis(C1V) = Uanis(C1W) = Uanis(C2V) = Uanis(C2W) = Uanis(C3V) = Uanis(C3W) =
Uanis(C4V) = Uanis(C4W)
Uanis(C1T) = Uanis(C2T) = Uanis(C3T) = Uanis(C4T)
Uanis(C15A) = Uanis(C16A) = Uanis(C17A) = Uanis(C18A) = Uanis(C19A)
6. Others
 Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=Sof(C2AA)=
 Sof(H2AA)=Sof(H2AB)=Sof(C3AA)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(1)
 Sof(C1U)=Sof(H1UA)=Sof(H1UB)=Sof(C2U)=Sof(H2UA)=Sof(H2UB)=Sof(C3U)=Sof(H3UA)=
 Sof(H3UB)=Sof(C4U)=Sof(H4UA)=Sof(H4UB)=Sof(H4UC)=FVAR(1)
 Sof(C1W)=Sof(H1WA)=Sof(H1WB)=Sof(C2W)=Sof(H2WA)=Sof(H2WB)=Sof(C3W)=Sof(H3WA)=
 Sof(H3WB)=Sof(C4W)=Sof(H4WA)=Sof(H4WB)=Sof(H4WC)=1-FVAR(2)
 Sof(C1V)=Sof(H1VA)=Sof(H1VB)=Sof(C2V)=Sof(H2VA)=Sof(H2VB)=Sof(C3V)=Sof(H3VA)=
 Sof(H3VB)=Sof(C4V)=Sof(H4VA)=Sof(H4VB)=Sof(H4VC)=FVAR(2)
7.a Ternary CH refined with riding coordinates:
 C14A(H14A), C14B(H14B), C14C(H14C), C14D(H14D)
7.b Secondary CH2 refined with riding coordinates:
 C13A(H13A,H13B), C13B(H13C,H13D), C13C(H13E,H13F), C13D(H13G,H13H), C15A(H15A,
 H15B), C15B(H15C,H15D), C15C(H15E,H15F), C15D(H15G,H15H), C16A(H16A,H16B),
 C16B(H16C,H16D), C16C(H16E,H16F), C16D(H16G,H16H), C17A(H17A,H17B), C17B(H17C,
 H17D), C17C(H17E,H17F), C17D(H17G,H17H), C18A(H18A,H18B), C18B(H18C,H18D),
 C18C(H18E,H18F), C18D(H18G,H18H), C1S(H1SA,H1SB), C1T(H1TA,H1TB), C1U(H1UA,
 H1UB), C1V(H1VA,H1VB), C2S(H2SA,H2SB), C2T(H2TA,H2TB), C2U(H2UA,H2UB),
 C2V(H2VA,H2VB), C3S(H3SA,H3SB), C3T(H3TA,H3TB), C3U(H3UA,H3UB), C3V(H3VA,H3VB),
  C0AA(H0AA,H0AB), C1AA(H1AA,H1AB), C2AA(H2AA,H2AB), C1W(H1WA,H1WB), C2W(H2WA,
 H2WB), C3W(H3WA,H3WB)
7.c Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C1B(H1B), C1C(H1C), C1D(H1D), C5D(H5D), C5A(H5A), C5B(H5B),
 C5C(H5C), C10A(H10A), C10B(H10B), C10C(H10C), C10D(H10D)
7.d Fitted hexagon refined as free rotating group:
 C1D(C2D,C3D,C4D,C5D,C6D)
7.e Idealised Me refined as rotating group:
 C1(H1E,H1F,H1G), C19A(H19A,H19B,H19C), C19B(H19D,H19E,H19F), C19C(H19G,H19H,
 H19I), C19D(H19J,H19K,H19L), C4S(H4SA,H4SB,H4SC), C4T(H4TA,H4TB,H4TC),
 C4U(H4UA,H4UB,H4UC), C4V(H4VA,H4VB,H4VC), C3AA(H3AA,H3AB,H3AC), C4W(H4WA,H4WB,
 H4WC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 0.84894(11) 0.30903(7) 0.65859(5) 0.0409(4) Uani 1 1 d . . . . .
O1 O 0.9555(4) 0.3332(3) 0.65746(14) 0.0748(15) Uani 1 1 d . . . . .
O2 O 0.7733(4) 0.3574(2) 0.66909(14) 0.0762(15) Uani 1 1 d . . . . .
O3 O 0.8458(4) 0.2530(2) 0.68445(14) 0.0631(12) Uani 1 1 d . . . . .
C1 C 0.8078(5) 0.2826(3) 0.60923(18) 0.0521(16) Uani 1 1 d . . . . .
H1E H 0.807771 0.319020 0.590588 0.078 Uiso 1 1 calc GR . . . .
H1F H 0.736233 0.264589 0.608833 0.078 Uiso 1 1 calc GR . . . .
H1G H 0.856802 0.249527 0.600981 0.078 Uiso 1 1 calc GR . . . .
F1A F 1.2118(3) 0.4552(2) 0.67492(13) 0.0881(14) Uani 1 1 d . . . . .
F1B F 0.6905(5) 0.5533(2) 0.70709(14) 0.1114(18) Uani 1 1 d . . . . .
F1C F 0.6896(3) 0.2445(2) 0.79221(12) 0.0756(12) Uani 1 1 d . . . . .
F1D F 1.0736(4) 0.1554(3) 0.76935(15) 0.1101(9) Uani 1 1 d . U . . .
F2A F 1.3666(3) 0.51020(17) 0.63491(13) 0.0682(11) Uani 1 1 d . . . . .
F2B F 0.6083(4) 0.6636(2) 0.67432(14) 0.0899(14) Uani 1 1 d . . . . .
F2C F 0.4950(3) 0.2231(2) 0.81866(11) 0.0784(12) Uani 1 1 d . . . . .
F2D F 1.2252(4) 0.0608(3) 0.76949(15) 0.1101(9) Uani 1 1 d . U . . .
F3A F 1.3653(3) 0.49579(17) 0.55329(12) 0.0659(11) Uani 1 1 d . . . . .
F3B F 0.5349(3) 0.66672(17) 0.59506(14) 0.0767(12) Uani 1 1 d . . . . .
F3C F 0.3345(3) 0.1809(2) 0.76692(12) 0.0790(12) Uani 1 1 d . . . . .
F3D F 1.2653(4) 0.0015(3) 0.69931(15) 0.1101(9) Uani 1 1 d . U . . .
O1A O 0.9406(3) 0.45773(17) 0.53256(12) 0.0422(10) Uani 1 1 d . . . . .
O1B O 0.4835(3) 0.39063(17) 0.61105(11) 0.0400(9) Uani 1 1 d . . . . .
O1C O 0.6557(3) 0.09371(17) 0.66448(11) 0.0405(10) Uani 1 1 d . . . . .
O1D O 1.1263(3) 0.16838(17) 0.59597(12) 0.0425(10) Uani 1 1 d . . . . .
O2A O 0.7647(3) 0.48995(16) 0.54323(12) 0.0413(10) Uani 1 1 d . . . . .
O2B O 0.4532(3) 0.28893(17) 0.64237(11) 0.0410(10) Uani 1 1 d . . . . .
O2C O 0.8323(3) 0.06304(17) 0.65229(11) 0.0402(10) Uani 1 1 d . . . . .
O2D O 1.1531(3) 0.26977(17) 0.56505(12) 0.0397(9) Uani 1 1 d . . . . .
C1A C 1.1297(5) 0.4112(3) 0.61427(19) 0.0490(16) Uani 1 1 d . . . . .
H1A H 1.076941 0.391179 0.628694 0.059 Uiso 1 1 calc R . . . .
C1B C 0.6587(5) 0.4977(3) 0.6442(2) 0.0557(17) Uani 1 1 d . . . . .
H1B H 0.687953 0.459334 0.655937 0.067 Uiso 1 1 calc R . . . .
C1C C 0.6268(5) 0.2174(3) 0.72518(19) 0.0465(15) Uani 1 1 d . . . . .
H1C H 0.694685 0.225820 0.716167 0.056 Uiso 1 1 calc R . . . .
C1D C 1.0265(3) 0.1387(2) 0.69879(15) 0.0702(8) Uani 1 1 d . . . . .
H1D H 0.972419 0.170351 0.698810 0.084 Uiso 1 1 calc R . . . .
C2D C 1.0877(4) 0.1239(2) 0.73464(12) 0.0702(8) Uani 1 1 d G U . . .
C3D C 1.1676(3) 0.0771(2) 0.73461(12) 0.0702(8) Uani 1 1 d G U . . .
C4D C 1.1863(3) 0.0451(2) 0.69874(15) 0.0702(8) Uani 1 1 d G U . . .
C5D C 1.1252(4) 0.0600(2) 0.66289(12) 0.0702(8) Uani 1 1 d G . . . .
H5D H 1.137851 0.038361 0.638637 0.084 Uiso 1 1 calc R . . . .
C6D C 1.0452(3) 0.1068(2) 0.66292(12) 0.0702(8) Uani 1 1 d G . . . .
C2A C 1.2090(5) 0.4474(3) 0.6343(2) 0.0522(17) Uani 1 1 d . . . . .
C2B C 0.6530(6) 0.5537(4) 0.6674(2) 0.067(2) Uani 1 1 d . . . . .
C2C C 0.6092(5) 0.2249(3) 0.7653(2) 0.0513(16) Uani 1 1 d . . . . .
C3A C 1.2892(5) 0.4758(3) 0.6140(2) 0.0518(17) Uani 1 1 d . . . . .
C3B C 0.6120(5) 0.6101(3) 0.6510(2) 0.0597(19) Uani 1 1 d . . . . .
C3C C 0.5120(5) 0.2136(3) 0.77934(19) 0.0473(16) Uani 1 1 d . . . . .
C4A C 1.2864(4) 0.4685(3) 0.5727(2) 0.0444(15) Uani 1 1 d . . . . .
C4B C 0.5761(5) 0.6106(3) 0.6112(2) 0.0508(17) Uani 1 1 d . . . . .
C4C C 0.4295(5) 0.1926(3) 0.7520(2) 0.0535(17) Uani 1 1 d . . . . .
C5A C 1.2063(4) 0.4346(3) 0.55193(19) 0.0406(14) Uani 1 1 d . . . . .
H5A H 1.204240 0.431786 0.523422 0.049 Uiso 1 1 calc R . . . .
C5B C 0.5808(4) 0.5566(3) 0.58724(19) 0.0433(15) Uani 1 1 d . . . . .
H5B H 0.556655 0.558580 0.559526 0.052 Uiso 1 1 calc R . . . .
C5C C 0.4443(5) 0.1843(3) 0.71190(19) 0.0465(16) Uani 1 1 d . . . . .
H5C H 0.387377 0.169952 0.693793 0.056 Uiso 1 1 calc R . . . .
C6A C 1.1282(4) 0.4043(3) 0.57229(18) 0.0379(14) Uani 1 1 d . . . . .
C6B C 0.6210(4) 0.4992(3) 0.60384(18) 0.0366(14) Uani 1 1 d . . . . .
C6C C 0.5430(4) 0.1971(3) 0.69785(17) 0.0384(14) Uani 1 1 d . . . . .
C7A C 1.0455(4) 0.3640(3) 0.54940(17) 0.0353(13) Uani 1 1 d . . . . .
C7B C 0.6244(4) 0.4404(2) 0.57723(17) 0.0352(13) Uani 1 1 d . . . . .
C7C C 0.5565(4) 0.1923(3) 0.65368(17) 0.0374(14) Uani 1 1 d . . . . .
C7D C 0.9785(4) 0.1174(3) 0.62478(17) 0.0373(14) Uani 1 1 d . . . . .
C8A C 1.0602(4) 0.2971(3) 0.54613(17) 0.0358(13) Uani 1 1 d . . . . .
C8B C 0.6941(4) 0.4378(2) 0.54657(17) 0.0366(14) Uani 1 1 d . . . . .
C8C C 0.5107(4) 0.2384(3) 0.62668(17) 0.0365(14) Uani 1 1 d . . . . .
C8D C 0.8719(4) 0.0957(2) 0.61984(17) 0.0358(14) Uani 1 1 d . . . . .
C9A C 0.9896(4) 0.2588(3) 0.52207(17) 0.0363(14) Uani 1 1 d . . . . .
C9B C 0.6928(4) 0.3867(3) 0.51854(16) 0.0347(13) Uani 1 1 d . . . . .
C9C C 0.5169(4) 0.2333(3) 0.58490(17) 0.0359(14) Uani 1 1 d . . . . .
C9D C 0.8097(4) 0.1020(2) 0.58345(17) 0.0338(13) Uani 1 1 d . . . . .
C10A C 0.8987(4) 0.2875(3) 0.50321(16) 0.0364(13) Uani 1 1 d . . . . .
H10A H 0.849450 0.261536 0.487494 0.044 Uiso 1 1 calc R . . . .
C10B C 0.6168(4) 0.3388(3) 0.52194(16) 0.0340(13) Uani 1 1 d . . . . .
H10B H 0.612362 0.304933 0.502793 0.041 Uiso 1 1 calc R . . . .
C10C C 0.5753(4) 0.1816(3) 0.57040(18) 0.0366(13) Uani 1 1 d . . . . .
H10C H 0.581312 0.178238 0.542243 0.044 Uiso 1 1 calc R . . . .
C10D C 0.8573(4) 0.1305(2) 0.55110(17) 0.0356(13) Uani 1 1 d . . . . .
H10D H 0.816307 0.135369 0.526132 0.043 Uiso 1 1 calc R . . . .
C11A C 0.8779(4) 0.3535(3) 0.50678(17) 0.0353(13) Uani 1 1 d . . . . .
C11B C 0.5469(4) 0.3387(3) 0.55235(17) 0.0358(13) Uani 1 1 d . . . . .
C11C C 0.6250(4) 0.1351(3) 0.59594(17) 0.0360(14) Uani 1 1 d . . . . .
C11D C 0.9617(4) 0.1520(2) 0.55405(18) 0.0363(14) Uani 1 1 d . . . . .
C12A C 0.9527(4) 0.3908(3) 0.52963(17) 0.0372(14) Uani 1 1 d . . . . .
C12B C 0.5544(4) 0.3887(3) 0.58080(17) 0.0362(14) Uani 1 1 d . . . . .
C12C C 0.6131(4) 0.1411(3) 0.63763(18) 0.0373(14) Uani 1 1 d . . . . .
C12D C 1.0203(4) 0.1470(3) 0.59126(17) 0.0364(14) Uani 1 1 d . . . . .
C13A C 0.8712(4) 0.4808(3) 0.56061(18) 0.0431(15) Uani 1 1 d . . . . .
H13A H 0.898616 0.522200 0.571782 0.052 Uiso 1 1 calc R . . . .
H13B H 0.870381 0.449855 0.583167 0.052 Uiso 1 1 calc R . . . .
C13B C 0.5066(5) 0.3505(3) 0.64550(18) 0.0445(15) Uani 1 1 d . . . . .
H13C H 0.485432 0.373193 0.669715 0.053 Uiso 1 1 calc R . . . .
H13D H 0.584073 0.343193 0.649119 0.053 Uiso 1 1 calc R . . . .
C13C C 0.7665(4) 0.0999(3) 0.67696(17) 0.0389(14) Uani 1 1 d . . . . .
H13E H 0.779092 0.085579 0.705272 0.047 Uiso 1 1 calc R . . . .
H13F H 0.786882 0.145806 0.675778 0.047 Uiso 1 1 calc R . . . .
C13D C 1.1422(5) 0.2364(3) 0.60195(18) 0.0430(15) Uani 1 1 d . . . . .
H13G H 1.081256 0.254455 0.615033 0.052 Uiso 1 1 calc R . . . .
H13H H 1.206713 0.243355 0.620272 0.052 Uiso 1 1 calc R . . . .
C14A C 0.7762(4) 0.3851(3) 0.48713(18) 0.0423(13) Uani 1 1 d . U . . .
H14A H 0.794366 0.430789 0.481374 0.051 Uiso 1 1 calc R . . . .
C14B C 0.4650(4) 0.2841(3) 0.55669(17) 0.0369(13) Uani 1 1 d . . . . .
H14B H 0.406429 0.303319 0.571175 0.044 Uiso 1 1 calc R . . . .
C14C C 0.6930(4) 0.0808(3) 0.57961(17) 0.0374(14) Uani 1 1 d . . . . .
H14C H 0.686794 0.042600 0.597469 0.045 Uiso 1 1 calc R . . . .
C14D C 1.0098(5) 0.1861(3) 0.51808(17) 0.0385(14) Uani 1 1 d . . . . .
H14D H 1.088334 0.179931 0.522096 0.046 Uiso 1 1 calc R . . . .
C15A C 0.7345(6) 0.3546(4) 0.4465(2) 0.0724(9) Uani 1 1 d . U . . .
H15A H 0.717789 0.308845 0.451143 0.087 Uiso 1 1 calc R . . . .
H15B H 0.667696 0.376362 0.436825 0.087 Uiso 1 1 calc R . . . .
C15B C 0.4129(5) 0.2568(3) 0.51704(18) 0.0447(15) Uani 1 1 d . . . . .
H15C H 0.374471 0.216785 0.522779 0.054 Uiso 1 1 calc R . . . .
H15D H 0.468714 0.245698 0.499051 0.054 Uiso 1 1 calc R . . . .
C15C C 0.6520(5) 0.0605(3) 0.53638(19) 0.0501(16) Uani 1 1 d . . . . .
H15E H 0.575288 0.051093 0.536241 0.060 Uiso 1 1 calc R . . . .
H15F H 0.659948 0.097484 0.518197 0.060 Uiso 1 1 calc R . . . .
C15D C 0.9745(5) 0.1572(3) 0.47686(18) 0.0435(15) Uani 1 1 d . . . . .
H15G H 0.896060 0.157459 0.473318 0.052 Uiso 1 1 calc R . . . .
H15H H 1.000816 0.184757 0.455610 0.052 Uiso 1 1 calc R . . . .
C16A C 0.8121(6) 0.3587(4) 0.4136(2) 0.0724(9) Uani 1 1 d . . . . .
H16A H 0.874329 0.331274 0.421421 0.087 Uiso 1 1 calc R . . . .
H16B H 0.837329 0.403523 0.411844 0.087 Uiso 1 1 calc R . . . .
C16B C 0.3347(5) 0.3049(3) 0.49528(19) 0.0462(15) Uani 1 1 d . . . . .
H16C H 0.286633 0.321632 0.514853 0.055 Uiso 1 1 calc R . . . .
H16D H 0.375233 0.341663 0.485616 0.055 Uiso 1 1 calc R . . . .
C16C C 0.7060(6) 0.0025(3) 0.5190(2) 0.0618(19) Uani 1 1 d . . . . .
H16E H 0.688224 -0.036808 0.533808 0.074 Uiso 1 1 calc R . . . .
H16F H 0.783879 0.008283 0.522131 0.074 Uiso 1 1 calc R . . . .
C16D C 1.0135(6) 0.0885(3) 0.4712(2) 0.0611(19) Uani 1 1 d . . . . .
H16G H 0.988324 0.061236 0.492825 0.073 Uiso 1 1 calc R . . . .
H16H H 1.091978 0.088484 0.474379 0.073 Uiso 1 1 calc R . . . .
C17A C 0.7636(6) 0.3374(4) 0.3718(2) 0.0724(9) Uani 1 1 d . . . . .
H17A H 0.711673 0.370760 0.362287 0.087 Uiso 1 1 calc R . . . .
H17B H 0.821214 0.338504 0.353389 0.087 Uiso 1 1 calc R . . . .
C17B C 0.2688(5) 0.2759(3) 0.46000(19) 0.0546(17) Uani 1 1 d . . . . .
H17C H 0.233087 0.236879 0.469147 0.066 Uiso 1 1 calc R . . . .
H17D H 0.316331 0.262732 0.439293 0.066 Uiso 1 1 calc R . . . .
C17C C 0.6677(6) -0.0049(4) 0.4730(3) 0.080(2) Uani 1 1 d . . . . .
H17E H 0.589254 -0.004458 0.470483 0.096 Uiso 1 1 calc R . . . .
H17F H 0.691642 0.033487 0.458646 0.096 Uiso 1 1 calc R . . . .
C17D C 0.9775(6) 0.0578(3) 0.4302(2) 0.070(2) Uani 1 1 d . . . . .
H17G H 1.005358 0.013360 0.429820 0.084 Uiso 1 1 calc R . . . .
H17H H 0.899203 0.055164 0.427782 0.084 Uiso 1 1 calc R . . . .
C18A C 0.7100(6) 0.2742(4) 0.3663(2) 0.0724(9) Uani 1 1 d . . . . .
H18A H 0.651644 0.271230 0.384276 0.087 Uiso 1 1 calc R . . . .
H18B H 0.679134 0.270046 0.338132 0.087 Uiso 1 1 calc R . . . .
C18B C 0.1845(5) 0.3224(3) 0.4408(2) 0.0622(19) Uani 1 1 d . . . . .
H18C H 0.132498 0.331796 0.460656 0.075 Uiso 1 1 calc R . . . .
H18D H 0.219376 0.363327 0.434459 0.075 Uiso 1 1 calc R . . . .
C18C C 0.7030(8) -0.0621(4) 0.4521(3) 0.097(3) Uani 1 1 d . . . . .
H18E H 0.682209 -0.100985 0.466712 0.117 Uiso 1 1 calc R . . . .
H18F H 0.781304 -0.061640 0.452591 0.117 Uiso 1 1 calc R . . . .
C18D C 1.0133(7) 0.0940(4) 0.3936(2) 0.086(3) Uani 1 1 d . . . . .
H18G H 0.983509 0.072004 0.368885 0.103 Uiso 1 1 calc R . . . .
H18H H 0.983054 0.137904 0.393467 0.103 Uiso 1 1 calc R . . . .
C19A C 0.7853(6) 0.2225(4) 0.3754(2) 0.0724(9) Uani 1 1 d . . . . .
H19A H 0.761022 0.183617 0.360882 0.109 Uiso 1 1 calc GR . . . .
H19B H 0.790809 0.214045 0.404445 0.109 Uiso 1 1 calc GR . . . .
H19C H 0.854874 0.235072 0.367088 0.109 Uiso 1 1 calc GR . . . .
C19B C 0.1258(7) 0.2964(5) 0.4026(2) 0.095(3) Uani 1 1 d . . . . .
H19D H 0.174933 0.292928 0.381383 0.142 Uiso 1 1 calc GR . . . .
H19E H 0.067834 0.325605 0.393764 0.142 Uiso 1 1 calc GR . . . .
H19F H 0.096894 0.253811 0.407920 0.142 Uiso 1 1 calc GR . . . .
C19C C 0.6562(6) -0.0660(5) 0.4084(2) 0.090(3) Uani 1 1 d . . . . .
H19G H 0.675554 -0.027380 0.393839 0.135 Uiso 1 1 calc GR . . . .
H19H H 0.578807 -0.069132 0.407745 0.135 Uiso 1 1 calc GR . . . .
H19I H 0.684127 -0.104088 0.395499 0.135 Uiso 1 1 calc GR . . . .
C19D C 1.1319(8) 0.0992(4) 0.3921(3) 0.104(3) Uani 1 1 d . . . . .
H19J H 1.147814 0.118548 0.366438 0.156 Uiso 1 1 calc GR . . . .
H19K H 1.163625 0.056304 0.394500 0.156 Uiso 1 1 calc GR . . . .
H19L H 1.161275 0.126264 0.414371 0.156 Uiso 1 1 calc GR . . . .
N1 N 0.9409(4) 0.4052(3) 0.78029(16) 0.0576(15) Uani 1 1 d . . . . .
C1S C 0.9620(6) 0.4711(3) 0.7620(2) 0.070(2) Uani 1 1 d . . . . .
H1SA H 0.914525 0.502805 0.773474 0.083 Uiso 1 1 calc R . . . .
H1SB H 1.035719 0.483743 0.770670 0.083 Uiso 1 1 calc R . . . .
C1T C 0.8255(6) 0.3845(4) 0.7693(3) 0.0774(11) Uani 1 1 d . . . . .
H1TA H 0.816528 0.376556 0.739881 0.093 Uiso 1 1 calc R . . . .
H1TB H 0.813374 0.343113 0.782866 0.093 Uiso 1 1 calc R . . . .
C1U C 1.0109(5) 0.3533(4) 0.7625(2) 0.0742(16) Uani 0.465(15) 1 d D . P A 1
H1UA H 1.002877 0.313339 0.778120 0.089 Uiso 0.465(15) 1 calc R . P A 1
H1UB H 0.981176 0.344674 0.734653 0.089 Uiso 0.465(15) 1 calc R . P A 1
C1V C 0.9647(8) 0.4129(5) 0.8252(3) 0.106(2) Uani 0.547(10) 1 d D . P A 1
H1VA H 1.041640 0.421880 0.829406 0.128 Uiso 0.547(10) 1 calc R . P A 1
H1VB H 0.928243 0.452744 0.832600 0.128 Uiso 0.547(10) 1 calc R . P A 1
C2S C 0.9475(6) 0.4763(3) 0.7169(2) 0.066(2) Uani 1 1 d . . . . .
H2SA H 0.872745 0.467147 0.707675 0.079 Uiso 1 1 calc R . . . .
H2SB H 0.992653 0.444059 0.704708 0.079 Uiso 1 1 calc R . . . .
C2T C 0.7398(6) 0.4317(4) 0.7800(3) 0.0774(11) Uani 1 1 d . . . . .
H2TA H 0.749892 0.473461 0.766599 0.093 Uiso 1 1 calc R . . . .
H2TB H 0.745200 0.439016 0.809505 0.093 Uiso 1 1 calc R . . . .
C2U C 1.1306(12) 0.3659(13) 0.7611(7) 0.0742(16) Uani 0.465(15) 1 d D . P A 1
H2UA H 1.166958 0.358958 0.788175 0.089 Uiso 0.465(15) 1 calc R . P A 1
H2UB H 1.141942 0.411124 0.753329 0.089 Uiso 0.465(15) 1 calc R . P A 1
C2V C 0.9420(18) 0.3647(9) 0.8560(4) 0.106(2) Uani 0.547(10) 1 d D . P A 1
H2VA H 0.976656 0.323113 0.851010 0.128 Uiso 0.547(10) 1 calc R . P A 1
H2VB H 0.864783 0.357699 0.856628 0.128 Uiso 0.547(10) 1 calc R . P A 1
C3S C 0.9773(7) 0.5441(4) 0.7031(3) 0.095(3) Uani 1 1 d . . . . .
H3SA H 0.932087 0.575927 0.715668 0.113 Uiso 1 1 calc R . . . .
H3SB H 1.051779 0.552984 0.712893 0.113 Uiso 1 1 calc R . . . .
C3T C 0.6300(6) 0.4043(4) 0.7664(3) 0.0774(11) Uani 1 1 d . . . . .
H3TA H 0.629277 0.390355 0.737946 0.093 Uiso 1 1 calc R . . . .
H3TB H 0.616208 0.366034 0.782883 0.093 Uiso 1 1 calc R . . . .
C3U C 1.1809(12) 0.3191(10) 0.7294(7) 0.0742(16) Uani 0.465(15) 1 d D . P A 1
H3UA H 1.171903 0.274078 0.738099 0.089 Uiso 0.465(15) 1 calc R . P A 1
H3UB H 1.140977 0.324349 0.702828 0.089 Uiso 0.465(15) 1 calc R . P A 1
C3V C 0.9895(16) 0.3956(9) 0.8957(4) 0.106(2) Uani 0.547(10) 1 d D . P A 1
H3VA H 1.061424 0.412402 0.892354 0.128 Uiso 0.547(10) 1 calc R . P A 1
H3VB H 0.944349 0.431535 0.903615 0.128 Uiso 0.547(10) 1 calc R . P A 1
C4S C 0.9654(9) 0.5532(4) 0.6584(3) 0.112(3) Uani 1 1 d . . . . .
H4SA H 1.005544 0.519821 0.645473 0.168 Uiso 1 1 calc GR . . . .
H4SB H 0.992475 0.595606 0.651620 0.168 Uiso 1 1 calc GR . . . .
H4SC H 0.890325 0.550027 0.648793 0.168 Uiso 1 1 calc GR . . . .
C4T C 0.5422(6) 0.4538(4) 0.7704(3) 0.0774(11) Uani 1 1 d . . . . .
H4TA H 0.551417 0.489679 0.751968 0.116 Uiso 1 1 calc GR . . . .
H4TB H 0.545842 0.469883 0.798166 0.116 Uiso 1 1 calc GR . . . .
H4TC H 0.473045 0.433644 0.763764 0.116 Uiso 1 1 calc GR . . . .
C4U C 1.2953(12) 0.3307(9) 0.7248(7) 0.0742(16) Uani 0.465(15) 1 d D . P A 1
H4UA H 1.313264 0.314344 0.698615 0.111 Uiso 0.465(15) 1 calc GR . P A 1
H4UB H 1.338162 0.308567 0.746340 0.111 Uiso 0.465(15) 1 calc GR . P A 1
H4UC H 1.309760 0.376991 0.726346 0.111 Uiso 0.465(15) 1 calc GR . P A 1
C4V C 0.9941(15) 0.3444(9) 0.9267(5) 0.106(2) Uani 0.547(10) 1 d D . P A 1
H4VA H 0.927245 0.320475 0.924729 0.160 Uiso 0.547(10) 1 calc GR . P A 1
H4VB H 1.005351 0.363908 0.953514 0.160 Uiso 0.547(10) 1 calc GR . P A 1
H4VC H 1.052719 0.315125 0.922449 0.160 Uiso 0.547(10) 1 calc GR . P A 1
C0AA C 1.0109(5) 0.3533(4) 0.7625(2) 0.0742(16) Uani 0.535(15) 1 d D . P A 2
H0AA H 0.994018 0.310939 0.773932 0.089 Uiso 0.535(15) 1 calc R . P A 2
H0AB H 0.994154 0.351254 0.733017 0.089 Uiso 0.535(15) 1 calc R . P A 2
C1AA C 1.1289(11) 0.3669(11) 0.7714(6) 0.0742(16) Uani 0.535(15) 1 d D . P A 2
H1AA H 1.147348 0.365976 0.800853 0.089 Uiso 0.535(15) 1 calc R . P A 2
H1AB H 1.145858 0.410089 0.761315 0.089 Uiso 0.535(15) 1 calc R . P A 2
C2AA C 1.1940(11) 0.3154(8) 0.7506(6) 0.0742(16) Uani 0.535(15) 1 d D . P A 2
H2AA H 1.194516 0.274531 0.765879 0.089 Uiso 0.535(15) 1 calc R . P A 2
H2AB H 1.162586 0.307297 0.722915 0.089 Uiso 0.535(15) 1 calc R . P A 2
C3AA C 1.3069(10) 0.3414(8) 0.7497(6) 0.0742(16) Uani 0.535(15) 1 d D . P A 2
H3AA H 1.306027 0.379761 0.732607 0.111 Uiso 0.535(15) 1 calc GR . P A 2
H3AB H 1.351963 0.308477 0.738797 0.111 Uiso 0.535(15) 1 calc GR . P A 2
H3AC H 1.334883 0.352601 0.777083 0.111 Uiso 0.535(15) 1 calc GR . P A 2
C1W C 0.9647(8) 0.4129(5) 0.8252(3) 0.106(2) Uani 0.453(10) 1 d D . P A 2
H1WA H 0.914097 0.443826 0.835571 0.128 Uiso 0.453(10) 1 calc R . P A 2
H1WB H 1.037046 0.430593 0.830735 0.128 Uiso 0.453(10) 1 calc R . P A 2
C2W C 0.957(2) 0.3463(9) 0.8481(5) 0.106(2) Uani 0.453(10) 1 d D . P A 2
H2WA H 0.994950 0.313615 0.833318 0.128 Uiso 0.453(10) 1 calc R . P A 2
H2WB H 0.881008 0.333434 0.846269 0.128 Uiso 0.453(10) 1 calc R . P A 2
C3W C 0.9999(17) 0.3427(13) 0.8942(5) 0.106(2) Uani 0.453(10) 1 d D . P A 2
H3WA H 0.997381 0.297579 0.903573 0.128 Uiso 0.453(10) 1 calc R . P A 2
H3WB H 1.074788 0.356879 0.897036 0.128 Uiso 0.453(10) 1 calc R . P A 2
C4W C 0.9355(17) 0.3845(12) 0.9205(6) 0.106(2) Uani 0.453(10) 1 d D . P A 2
H4WA H 0.963008 0.428512 0.920687 0.160 Uiso 0.453(10) 1 calc GR . P A 2
H4WB H 0.940835 0.367473 0.948002 0.160 Uiso 0.453(10) 1 calc GR . P A 2
H4WC H 0.861193 0.384415 0.909708 0.160 Uiso 0.453(10) 1 calc GR . P 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 0.0181 0.0091 '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 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
O1 S1 O2 113.6(3) . . ?
O1 S1 O3 111.5(3) . . ?
O1 S1 C1 106.8(3) . . ?
O2 S1 O3 111.4(3) . . ?
O2 S1 C1 106.8(3) . . ?
O3 S1 C1 106.3(3) . . ?
C12A O1A C13A 117.3(4) . . ?
C12B O1B C13B 117.3(4) . . ?
C12C O1C C13C 115.9(4) . . ?
C12D O1D C13D 116.5(4) . . ?
C8B O2A C13A 116.4(4) . . ?
C8C O2B C13B 115.9(4) . . ?
C8D O2C C13C 116.1(4) . . ?
C8A O2D C13D 116.5(4) . . ?
C2A C1A C6A 119.1(6) . . ?
C6B C1B C2B 119.0(6) . . ?
C2C C1C C6C 119.3(6) . . ?
C2D C1D C6D 120.0 . . ?
F1D C2D C1D 121.2(4) . . ?
F1D C2D C3D 118.7(4) . . ?
C3D C2D C1D 120.0 . . ?
F2D C3D C2D 120.5(4) . . ?
F2D C3D C4D 119.5(4) . . ?
C2D C3D C4D 120.0 . . ?
F3D C4D C3D 118.8(4) . . ?
F3D C4D C5D 121.1(4) . . ?
C3D C4D C5D 120.0 . . ?
C6D C5D C4D 120.0 . . ?
C1D C6D C7D 122.3(4) . . ?
C5D C6D C1D 120.0 . . ?
C5D C6D C7D 117.6(4) . . ?
F1A C2A C1A 120.4(6) . . ?
F1A C2A C3A 118.1(6) . . ?
C1A C2A C3A 121.6(6) . . ?
F1B C2B C1B 119.9(7) . . ?
F1B C2B C3B 118.5(6) . . ?
C3B C2B C1B 121.6(7) . . ?
F1C C2C C1C 120.0(6) . . ?
F1C C2C C3C 118.0(6) . . ?
C3C C2C C1C 122.0(6) . . ?
F2A C3A C2A 119.7(6) . . ?
F2A C3A C4A 121.9(6) . . ?
C4A C3A C2A 118.4(6) . . ?
F2B C3B C2B 120.0(7) . . ?
F2B C3B C4B 121.6(7) . . ?
C4B C3B C2B 118.4(6) . . ?
F2C C3C C2C 121.3(6) . . ?
F2C C3C C4C 120.3(5) . . ?
C2C C3C C4C 118.4(6) . . ?
F3A C4A C3A 117.9(6) . . ?
F3A C4A C5A 121.0(6) . . ?
C5A C4A C3A 121.1(5) . . ?
F3B C4B C5B 120.0(7) . . ?
C3B C4B F3B 118.2(6) . . ?
C3B C4B C5B 121.8(6) . . ?
F3C C4C C3C 117.0(6) . . ?
F3C C4C C5C 121.7(6) . . ?
C5C C4C C3C 121.2(6) . . ?
C4A C5A C6A 120.7(6) . . ?
C4B C5B C6B 119.9(6) . . ?
C4C C5C C6C 119.9(6) . . ?
C1A C6A C7A 121.0(5) . . ?
C5A C6A C1A 119.1(5) . . ?
C5A C6A C7A 119.9(5) . . ?
C1B C6B C5B 119.2(5) . . ?
C1B C6B C7B 121.7(5) . . ?
C5B C6B C7B 119.1(5) . . ?
C1C C6C C7C 121.1(5) . . ?
C5C C6C C1C 119.3(6) . . ?
C5C C6C C7C 119.5(5) . . ?
C8A C7A C6A 120.0(5) . . ?
C8A C7A C12A 117.6(5) . . ?
C12A C7A C6A 122.4(5) . . ?
C8B C7B C6B 120.4(5) . . ?
C8B C7B C12B 118.1(5) . . ?
C12B C7B C6B 121.4(5) . . ?
C8C C7C C6C 120.6(5) . . ?
C8C C7C C12C 117.9(5) . . ?
C12C C7C C6C 121.5(5) . . ?
C8D C7D C6D 121.5(5) . . ?
C12D C7D C6D 121.2(5) . . ?
C12D C7D C8D 117.3(5) . . ?
O2D C8A C7A 118.3(5) . . ?
C9A C8A O2D 119.9(5) . . ?
C9A C8A C7A 121.6(5) . . ?
C7B C8B O2A 117.8(5) . . ?
C7B C8B C9B 122.3(5) . . ?
C9B C8B O2A 119.9(5) . . ?
O2B C8C C7C 118.1(5) . . ?
O2B C8C C9C 119.9(5) . . ?
C9C C8C C7C 121.9(5) . . ?
O2C C8D C7D 117.3(5) . . ?
C9D C8D O2C 120.1(5) . . ?
C9D C8D C7D 122.4(5) . . ?
C8A C9A C14D 120.3(5) . . ?
C10A C9A C8A 118.5(5) . . ?
C10A C9A C14D 121.1(5) . . ?
C8B C9B C14A 119.4(5) . . ?
C10B C9B C8B 117.0(5) . . ?
C10B C9B C14A 123.6(5) . . ?
C8C C9C C10C 118.0(5) . . ?
C8C C9C C14B 120.1(5) . . ?
C10C C9C C14B 121.9(5) . . ?
C8D C9D C10D 117.2(5) . . ?
C8D C9D C14C 121.1(5) . . ?
C10D C9D C14C 121.7(5) . . ?
C9A C10A C11A 122.1(5) . . ?
C9B C10B C11B 122.8(5) . . ?
C11C C10C C9C 122.6(5) . . ?
C11D C10D C9D 123.0(5) . . ?
C10A C11A C14A 122.4(5) . . ?
C12A C11A C10A 117.7(5) . . ?
C12A C11A C14A 120.0(5) . . ?
C10B C11B C12B 118.4(5) . . ?
C10B C11B C14B 122.4(5) . . ?
C12B C11B C14B 119.2(5) . . ?
C10C C11C C12C 117.1(5) . . ?
C10C C11C C14C 121.7(5) . . ?
C12C C11C C14C 121.1(5) . . ?
C10D C11D C12D 118.2(5) . . ?
C10D C11D C14D 121.3(5) . . ?
C12D C11D C14D 120.3(5) . . ?
O1A C12A C7A 116.7(5) . . ?
C11A C12A O1A 120.9(5) . . ?
C11A C12A C7A 122.3(5) . . ?
O1B C12B C7B 118.9(5) . . ?
O1B C12B C11B 119.6(5) . . ?
C11B C12B C7B 121.2(5) . . ?
O1C C12C C7C 117.9(5) . . ?
O1C C12C C11C 119.7(5) . . ?
C7C C12C C11C 122.4(5) . . ?
O1D C12D C7D 117.5(5) . . ?
C11D C12D O1D 120.5(5) . . ?
C11D C12D C7D 121.9(5) . . ?
O1A C13A O2A 113.0(5) . . ?
O1B C13B O2B 113.2(5) . . ?
O1C C13C O2C 112.6(4) . . ?
O2D C13D O1D 112.4(5) . . ?
C9B C14A C15A 113.4(5) . . ?
C11A C14A C9B 108.3(4) . . ?
C11A C14A C15A 114.3(5) . . ?
C9C C14B C11B 107.8(4) . . ?
C9C C14B C15B 114.0(5) . . ?
C15B C14B C11B 115.7(5) . . ?
C9D C14C C11C 108.7(4) . . ?
C9D C14C C15C 113.8(5) . . ?
C11C C14C C15C 111.9(5) . . ?
C9A C14D C11D 107.6(4) . . ?
C15D C14D C9A 115.1(5) . . ?
C15D C14D C11D 114.0(5) . . ?
C16A C15A C14A 114.2(6) . . ?
C14B C15B C16B 112.2(5) . . ?
C16C C15C C14C 116.2(5) . . ?
C16D C15D C14D 113.8(5) . . ?
C15A C16A C17A 113.6(6) . . ?
C17B C16B C15B 113.5(5) . . ?
C15C C16C C17C 109.5(6) . . ?
C15D C16D C17D 114.9(6) . . ?
C18A C17A C16A 120.7(6) . . ?
C16B C17B C18B 113.2(5) . . ?
C18C C17C C16C 117.3(7) . . ?
C18D C17D C16D 114.6(6) . . ?
C19A C18A C17A 110.1(7) . . ?
C19B C18B C17B 113.6(6) . . ?
C17C C18C C19C 112.6(8) . . ?
C19D C18D C17D 114.8(8) . . ?
C1S N1 C1T 110.3(6) . . ?
C1S N1 C1U 110.4(5) . . ?
C1S N1 C0AA 110.4(5) . . ?
C1T N1 C1U 106.0(5) . . ?
C1T N1 C0AA 106.0(5) . . ?
C1V N1 C1S 105.8(6) . . ?
C1V N1 C1T 112.1(6) . . ?
C1V N1 C1U 112.3(6) . . ?
C1W N1 C1S 105.8(6) . . ?
C1W N1 C1T 112.1(6) . . ?
C1W N1 C0AA 112.3(6) . . ?
C2S C1S N1 116.8(5) . . ?
C2T C1T N1 116.2(6) . . ?
C2U C1U N1 119.3(10) . . ?
C2V C1V N1 125.5(10) . . ?
C1S C2S C3S 110.6(6) . . ?
C1T C2T C3T 109.5(6) . . ?
C1U C2U C3U 111.2(13) . . ?
C1V C2V C3V 103.1(13) . . ?
C4S C3S C2S 113.9(7) . . ?
C4T C3T C2T 111.7(6) . . ?
C4U C3U C2U 114.3(14) . . ?
C4V C3V C2V 106.7(14) . . ?
C1AA C0AA N1 112.3(9) . . ?
C0AA C1AA C2AA 109.5(12) . . ?
C3AA C2AA C1AA 107.3(12) . . ?
N1 C1W C2W 111.6(10) . . ?
C1W C2W C3W 118.3(18) . . ?
C4W C3W C2W 111.7(17) . . ?
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 O1 1.429(4) . ?
S1 O2 1.437(4) . ?
S1 O3 1.438(4) . ?
S1 C1 1.754(6) . ?
F1A C2A 1.346(7) . ?
F1B C2B 1.354(8) . ?
F1C C2C 1.350(7) . ?
F1D C2D 1.340(6) . ?
F2A C3A 1.345(7) . ?
F2B C3B 1.347(7) . ?
F2C C3C 1.345(7) . ?
F2D C3D 1.350(5) . ?
F3A C4A 1.343(6) . ?
F3B C4B 1.356(7) . ?
F3C C4C 1.346(7) . ?
F3D C4D 1.336(6) . ?
O1A C12A 1.391(6) . ?
O1A C13A 1.403(6) . ?
O1B C12B 1.389(6) . ?
O1B C13B 1.415(7) . ?
O1C C12C 1.395(6) . ?
O1C C13C 1.421(6) . ?
O1D C12D 1.396(6) . ?
O1D C13D 1.427(7) . ?
O2A C8B 1.401(6) . ?
O2A C13A 1.422(7) . ?
O2B C8C 1.389(6) . ?
O2B C13B 1.434(7) . ?
O2C C8D 1.389(6) . ?
O2C C13C 1.424(6) . ?
O2D C8A 1.394(6) . ?
O2D C13D 1.413(7) . ?
C1A C2A 1.370(8) . ?
C1A C6A 1.390(8) . ?
C1B C2B 1.389(9) . ?
C1B C6B 1.378(8) . ?
C1C C2C 1.367(8) . ?
C1C C6C 1.391(8) . ?
C1D C2D 1.3900 . ?
C1D C6D 1.3900 . ?
C2D C3D 1.3900 . ?
C3D C4D 1.3900 . ?
C4D C5D 1.3900 . ?
C5D C6D 1.3900 . ?
C6D C7D 1.469(6) . ?
C2A C3A 1.382(9) . ?
C2B C3B 1.365(10) . ?
C2C C3C 1.358(8) . ?
C3A C4A 1.367(9) . ?
C3B C4B 1.354(9) . ?
C3C C4C 1.385(9) . ?
C4A C5A 1.361(8) . ?
C4B C5B 1.368(8) . ?
C4C C5C 1.361(8) . ?
C5A C6A 1.380(7) . ?
C5B C6B 1.382(8) . ?
C5C C6C 1.381(8) . ?
C6A C7A 1.486(8) . ?
C6B C7B 1.498(7) . ?
C6C C7C 1.483(8) . ?
C7A C8A 1.396(7) . ?
C7A C12A 1.399(8) . ?
C7B C8B 1.389(7) . ?
C7B C12B 1.391(7) . ?
C7C C8C 1.393(8) . ?
C7C C12C 1.398(8) . ?
C7D C8D 1.405(8) . ?
C7D C12D 1.401(7) . ?
C8A C9A 1.386(8) . ?
C8B C9B 1.400(8) . ?
C8C C9C 1.390(8) . ?
C8D C9D 1.383(8) . ?
C9A C10A 1.385(8) . ?
C9A C14D 1.525(7) . ?
C9B C10B 1.381(7) . ?
C9B C14A 1.530(7) . ?
C9C C10C 1.397(7) . ?
C9C C14B 1.512(7) . ?
C9D C10D 1.394(7) . ?
C9D C14C 1.521(7) . ?
C10A C11A 1.391(7) . ?
C10B C11B 1.383(7) . ?
C10C C11C 1.390(8) . ?
C10D C11D 1.377(7) . ?
C11A C12A 1.386(8) . ?
C11A C14A 1.527(8) . ?
C11B C12B 1.390(8) . ?
C11B C14B 1.537(7) . ?
C11C C12C 1.400(8) . ?
C11C C14C 1.529(7) . ?
C11D C12D 1.382(8) . ?
C11D C14D 1.542(8) . ?
C14A C15A 1.532(9) . ?
C14B C15B 1.521(8) . ?
C14C C15C 1.534(8) . ?
C14D C15D 1.517(8) . ?
C15A C16A 1.517(9) . ?
C15B C16B 1.531(8) . ?
C15C C16C 1.507(8) . ?
C15D C16D 1.514(8) . ?
C16A C17A 1.525(10) . ?
C16B C17B 1.495(8) . ?
C16C C17C 1.562(10) . ?
C16D C17D 1.525(9) . ?
C17A C18A 1.471(10) . ?
C17B C18B 1.524(9) . ?
C17C C18C 1.453(10) . ?
C17D C18D 1.518(10) . ?
C18A C19A 1.438(10) . ?
C18B C19B 1.506(10) . ?
C18C C19C 1.515(11) . ?
C18D C19D 1.495(12) . ?
N1 C1S 1.518(9) . ?
N1 C1T 1.524(9) . ?
N1 C1U 1.528(8) . ?
N1 C1V 1.496(10) . ?
N1 C0AA 1.528(8) . ?
N1 C1W 1.496(10) . ?
C1S C2S 1.485(10) . ?
C1T C2T 1.512(9) . ?
C1U C2U 1.528(16) . ?
C1V C2V 1.465(15) . ?
C2S C3S 1.525(10) . ?
C2T C3T 1.522(10) . ?
C2U C3U 1.587(16) . ?
C2V C3V 1.531(16) . ?
C3S C4S 1.481(11) . ?
C3T C4T 1.515(10) . ?
C3U C4U 1.473(15) . ?
C3V C4V 1.466(16) . ?
C0AA C1AA 1.510(15) . ?
C1AA C2AA 1.532(15) . ?
C2AA C3AA 1.515(14) . ?
C1W C2W 1.574(17) . ?
C2W C3W 1.574(17) . ?
C3W C4W 1.500(17) . ?
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
F1A C2A C3A F2A -0.2(9) . . . . ?
F1A C2A C3A C4A -179.5(6) . . . . ?
F1B C2B C3B F2B -0.9(10) . . . . ?
F1B C2B C3B C4B 178.9(6) . . . . ?
F1C C2C C3C F2C 1.6(9) . . . . ?
F1C C2C C3C C4C -179.1(6) . . . . ?
F1D C2D C3D F2D 4.2(5) . . . . ?
F1D C2D C3D C4D -177.9(5) . . . . ?
F2A C3A C4A F3A 1.4(8) . . . . ?
F2A C3A C4A C5A -178.7(5) . . . . ?
F2B C3B C4B F3B -0.7(9) . . . . ?
F2B C3B C4B C5B 179.3(5) . . . . ?
F2C C3C C4C F3C -1.6(9) . . . . ?
F2C C3C C4C C5C 178.2(6) . . . . ?
F2D C3D C4D F3D -3.7(5) . . . . ?
F2D C3D C4D C5D 177.9(5) . . . . ?
F3A C4A C5A C6A 177.1(5) . . . . ?
F3B C4B C5B C6B -178.8(5) . . . . ?
F3C C4C C5C C6C 179.7(5) . . . . ?
F3D C4D C5D C6D -178.4(5) . . . . ?
O2A C8B C9B C10B -176.0(5) . . . . ?
O2A C8B C9B C14A 6.0(7) . . . . ?
O2B C8C C9C C10C -179.9(5) . . . . ?
O2B C8C C9C C14B 2.4(7) . . . . ?
O2C C8D C9D C10D -174.8(4) . . . . ?
O2C C8D C9D C14C 7.5(7) . . . . ?
O2D C8A C9A C10A -179.1(4) . . . . ?
O2D C8A C9A C14D 3.4(7) . . . . ?
C1A C2A C3A F2A -179.0(6) . . . . ?
C1A C2A C3A C4A 1.8(9) . . . . ?
C1A C6A C7A C8A -84.4(7) . . . . ?
C1A C6A C7A C12A 97.3(7) . . . . ?
C1B C2B C3B F2B -179.6(6) . . . . ?
C1B C2B C3B C4B 0.2(11) . . . . ?
C1B C6B C7B C8B -109.9(7) . . . . ?
C1B C6B C7B C12B 73.8(7) . . . . ?
C1C C2C C3C F2C -177.9(6) . . . . ?
C1C C2C C3C C4C 1.4(10) . . . . ?
C1C C6C C7C C8C -105.5(6) . . . . ?
C1C C6C C7C C12C 76.0(7) . . . . ?
C1D C2D C3D F2D -177.9(5) . . . . ?
C1D C2D C3D C4D 0.0 . . . . ?
C1D C6D C7D C8D -69.3(6) . . . . ?
C1D C6D C7D C12D 113.5(5) . . . . ?
C2D C1D C6D C5D 0.0 . . . . ?
C2D C1D C6D C7D 175.9(5) . . . . ?
C2D C3D C4D F3D 178.4(5) . . . . ?
C2D C3D C4D C5D 0.0 . . . . ?
C3D C4D C5D C6D 0.0 . . . . ?
C4D C5D C6D C1D 0.0 . . . . ?
C4D C5D C6D C7D -176.1(4) . . . . ?
C5D C6D C7D C8D 106.7(5) . . . . ?
C5D C6D C7D C12D -70.5(6) . . . . ?
C6D C1D C2D F1D 177.8(5) . . . . ?
C6D C1D C2D C3D 0.0 . . . . ?
C6D C7D C8D O2C -0.9(7) . . . . ?
C6D C7D C8D C9D -176.3(5) . . . . ?
C6D C7D C12D O1D -2.4(7) . . . . ?
C6D C7D C12D C11D 174.0(5) . . . . ?
C2A C1A C6A C5A -0.4(9) . . . . ?
C2A C1A C6A C7A 178.3(5) . . . . ?
C2A C3A C4A F3A -179.4(5) . . . . ?
C2A C3A C4A C5A 0.5(9) . . . . ?
C2B C1B C6B C5B 1.5(9) . . . . ?
C2B C1B C6B C7B -179.7(6) . . . . ?
C2B C3B C4B F3B 179.6(6) . . . . ?
C2B C3B C4B C5B -0.5(10) . . . . ?
C2C C1C C6C C5C -0.6(9) . . . . ?
C2C C1C C6C C7C 176.1(5) . . . . ?
C2C C3C C4C F3C 179.1(6) . . . . ?
C2C C3C C4C C5C -1.1(10) . . . . ?
C3A C4A C5A C6A -2.7(9) . . . . ?
C3B C4B C5B C6B 1.3(9) . . . . ?
C3C C4C C5C C6C 0.0(9) . . . . ?
C4A C5A C6A C1A 2.7(8) . . . . ?
C4A C5A C6A C7A -176.1(5) . . . . ?
C4B C5B C6B C1B -1.8(8) . . . . ?
C4B C5B C6B C7B 179.4(5) . . . . ?
C4C C5C C6C C1C 0.9(9) . . . . ?
C4C C5C C6C C7C -175.8(5) . . . . ?
C5A C6A C7A C8A 94.3(7) . . . . ?
C5A C6A C7A C12A -84.0(7) . . . . ?
C5B C6B C7B C8B 68.8(7) . . . . ?
C5B C6B C7B C12B -107.4(6) . . . . ?
C5C C6C C7C C8C 71.2(7) . . . . ?
C5C C6C C7C C12C -107.3(6) . . . . ?
C6A C1A C2A F1A 179.5(6) . . . . ?
C6A C1A C2A C3A -1.8(10) . . . . ?
C6A C7A C8A O2D 0.5(7) . . . . ?
C6A C7A C8A C9A -174.2(5) . . . . ?
C6A C7A C12A O1A -0.5(7) . . . . ?
C6A C7A C12A C11A 177.0(5) . . . . ?
C6B C1B C2B F1B -179.4(6) . . . . ?
C6B C1B C2B C3B -0.7(11) . . . . ?
C6B C7B C8B O2A 3.8(8) . . . . ?
C6B C7B C8B C9B -173.7(5) . . . . ?
C6B C7B C12B O1B -3.1(8) . . . . ?
C6B C7B C12B C11B 170.4(5) . . . . ?
C6C C1C C2C F1C 180.0(5) . . . . ?
C6C C1C C2C C3C -0.5(9) . . . . ?
C6C C7C C8C O2B 0.6(8) . . . . ?
C6C C7C C8C C9C -176.4(5) . . . . ?
C6C C7C C12C O1C 0.8(8) . . . . ?
C6C C7C C12C C11C 178.8(5) . . . . ?
C7A C8A C9A C10A -4.5(8) . . . . ?
C7A C8A C9A C14D 178.0(5) . . . . ?
C7B C8B C9B C10B 1.5(8) . . . . ?
C7B C8B C9B C14A -176.5(5) . . . . ?
C7C C8C C9C C10C -2.9(8) . . . . ?
C7C C8C C9C C14B 179.4(5) . . . . ?
C7D C8D C9D C10D 0.4(8) . . . . ?
C7D C8D C9D C14C -177.2(5) . . . . ?
C8A O2D C13D O1D 94.3(5) . . . . ?
C8A C7A C12A O1A -178.7(4) . . . . ?
C8A C7A C12A C11A -1.2(8) . . . . ?
C8A C9A C10A C11A 1.8(8) . . . . ?
C8A C9A C14D C11D 85.6(6) . . . . ?
C8A C9A C14D C15D -146.1(5) . . . . ?
C8B O2A C13A O1A 93.3(5) . . . . ?
C8B C7B C12B O1B -179.5(5) . . . . ?
C8B C7B C12B C11B -5.9(8) . . . . ?
C8B C9B C10B C11B -2.6(8) . . . . ?
C8B C9B C14A C11A 84.5(6) . . . . ?
C8B C9B C14A C15A -147.6(5) . . . . ?
C8C O2B C13B O1B 93.1(5) . . . . ?
C8C C7C C12C O1C -177.8(5) . . . . ?
C8C C7C C12C C11C 0.2(8) . . . . ?
C8C C9C C10C C11C 1.3(8) . . . . ?
C8C C9C C14B C11B 88.2(6) . . . . ?
C8C C9C C14B C15B -141.8(5) . . . . ?
C8D O2C C13C O1C 93.6(5) . . . . ?
C8D C7D C12D O1D -179.8(4) . . . . ?
C8D C7D C12D C11D -3.4(8) . . . . ?
C8D C9D C10D C11D 0.2(8) . . . . ?
C8D C9D C14C C11C 82.0(6) . . . . ?
C8D C9D C14C C15C -152.6(5) . . . . ?
C9A C10A C11A C12A 1.0(8) . . . . ?
C9A C10A C11A C14A -178.1(5) . . . . ?
C9A C14D C15D C16D 169.3(5) . . . . ?
C9B C10B C11B C12B -0.5(8) . . . . ?
C9B C10B C11B C14B -178.0(5) . . . . ?
C9B C14A C15A C16A 174.2(6) . . . . ?
C9C C10C C11C C12C 0.9(8) . . . . ?
C9C C10C C11C C14C -177.0(5) . . . . ?
C9C C14B C15B C16B 163.3(5) . . . . ?
C9D C10D C11D C12D -2.4(8) . . . . ?
C9D C10D C11D C14D -177.3(5) . . . . ?
C9D C14C C15C C16C 62.6(7) . . . . ?
C10A C9A C14D C11D -91.8(6) . . . . ?
C10A C9A C14D C15D 36.4(7) . . . . ?
C10A C11A C12A O1A 176.2(4) . . . . ?
C10A C11A C12A C7A -1.3(8) . . . . ?
C10A C11A C14A C9B 93.8(6) . . . . ?
C10A C11A C14A C15A -33.6(7) . . . . ?
C10B C9B C14A C11A -93.3(6) . . . . ?
C10B C9B C14A C15A 34.6(8) . . . . ?
C10B C11B C12B O1B 178.4(5) . . . . ?
C10B C11B C12B C7B 4.9(8) . . . . ?
C10B C11B C14B C9C 91.2(6) . . . . ?
C10B C11B C14B C15B -37.8(7) . . . . ?
C10C C9C C14B C11B -89.4(6) . . . . ?
C10C C9C C14B C15B 40.6(7) . . . . ?
C10C C11C C12C O1C 176.3(5) . . . . ?
C10C C11C C12C C7C -1.7(8) . . . . ?
C10C C11C C14C C9D 94.6(6) . . . . ?
C10C C11C C14C C15C -31.9(7) . . . . ?
C10D C9D C14C C11C -95.6(6) . . . . ?
C10D C9D C14C C15C 29.9(7) . . . . ?
C10D C11D C12D O1D -179.7(4) . . . . ?
C10D C11D C12D C7D 4.0(8) . . . . ?
C10D C11D C14D C9A 90.0(6) . . . . ?
C10D C11D C14D C15D -38.8(7) . . . . ?
C11A C14A C15A C16A -61.1(8) . . . . ?
C11B C14B C15B C16B -70.8(6) . . . . ?
C11C C14C C15C C16C -173.7(5) . . . . ?
C11D C14D C15D C16D -65.7(6) . . . . ?
C12A O1A C13A O2A -92.0(6) . . . . ?
C12A C7A C8A O2D 178.9(4) . . . . ?
C12A C7A C8A C9A 4.2(8) . . . . ?
C12A C11A C14A C9B -85.3(6) . . . . ?
C12A C11A C14A C15A 147.3(5) . . . . ?
C12B O1B C13B O2B -94.5(5) . . . . ?
C12B C7B C8B O2A -179.8(5) . . . . ?
C12B C7B C8B C9B 2.6(8) . . . . ?
C12B C11B C14B C9C -86.3(6) . . . . ?
C12B C11B C14B C15B 144.8(5) . . . . ?
C12C O1C C13C O2C -93.7(5) . . . . ?
C12C C7C C8C O2B 179.2(5) . . . . ?
C12C C7C C8C C9C 2.2(8) . . . . ?
C12C C11C C14C C9D -83.2(6) . . . . ?
C12C C11C C14C C15C 150.3(5) . . . . ?
C12D O1D C13D O2D -93.1(5) . . . . ?
C12D C7D C8D O2C 176.4(4) . . . . ?
C12D C7D C8D C9D 1.1(8) . . . . ?
C12D C11D C14D C9A -84.7(6) . . . . ?
C12D C11D C14D C15D 146.4(5) . . . . ?
C13A O1A C12A C7A -101.3(5) . . . . ?
C13A O1A C12A C11A 81.1(6) . . . . ?
C13A O2A C8B C7B 99.4(6) . . . . ?
C13A O2A C8B C9B -83.0(6) . . . . ?
C13B O1B C12B C7B -105.1(6) . . . . ?
C13B O1B C12B C11B 81.2(6) . . . . ?
C13B O2B C8C C7C 103.5(6) . . . . ?
C13B O2B C8C C9C -79.5(6) . . . . ?
C13C O1C C12C C7C -99.5(6) . . . . ?
C13C O1C C12C C11C 82.5(6) . . . . ?
C13C O2C C8D C7D 101.0(5) . . . . ?
C13C O2C C8D C9D -83.6(6) . . . . ?
C13D O1D C12D C7D -102.4(6) . . . . ?
C13D O1D C12D C11D 81.2(6) . . . . ?
C13D O2D C8A C7A 103.2(5) . . . . ?
C13D O2D C8A C9A -82.0(6) . . . . ?
C14A C9B C10B C11B 175.3(5) . . . . ?
C14A C11A C12A O1A -4.8(7) . . . . ?
C14A C11A C12A C7A 177.8(5) . . . . ?
C14A C15A C16A C17A -171.4(6) . . . . ?
C14B C9C C10C C11C 179.0(5) . . . . ?
C14B C11B C12B O1B -4.0(7) . . . . ?
C14B C11B C12B C7B -177.5(5) . . . . ?
C14B C15B C16B C17B -170.5(5) . . . . ?
C14C C9D C10D C11D 177.9(5) . . . . ?
C14C C11C C12C O1C -5.8(7) . . . . ?
C14C C11C C12C C7C 176.2(5) . . . . ?
C14C C15C C16C C17C -171.2(5) . . . . ?
C14D C9A C10A C11A 179.3(5) . . . . ?
C14D C11D C12D O1D -4.8(7) . . . . ?
C14D C11D C12D C7D 178.9(5) . . . . ?
C14D C15D C16D C17D 179.0(5) . . . . ?
C15A C16A C17A C18A -52.7(10) . . . . ?
C15B C16B C17B C18B 175.0(5) . . . . ?
C15C C16C C17C C18C -173.9(7) . . . . ?
C15D C16D C17D C18D 59.7(9) . . . . ?
C16A C17A C18A C19A -63.6(9) . . . . ?
C16B C17B C18B C19B 173.8(6) . . . . ?
C16C C17C C18C C19C 176.8(7) . . . . ?
C16D C17D C18D C19D 61.1(9) . . . . ?
N1 C1S C2S C3S -177.0(6) . . . . ?
N1 C1T C2T C3T 179.0(7) . . . . ?
N1 C1U C2U C3U -161.1(13) . . . . ?
N1 C1V C2V C3V 176.1(11) . . . . ?
N1 C0AA C1AA C2AA -176.6(12) . . . . ?
N1 C1W C2W C3W 168.6(15) . . . . ?
C1S N1 C1T C2T -54.7(8) . . . . ?
C1S N1 C1U C2U 48.9(15) . . . . ?
C1S N1 C1V C2V 171.1(13) . . . . ?
C1S N1 C0AA C1AA 61.1(12) . . . . ?
C1S N1 C1W C2W -174.8(12) . . . . ?
C1S C2S C3S C4S 179.8(8) . . . . ?
C1T N1 C1S C2S -60.5(8) . . . . ?
C1T N1 C1U C2U 168.4(14) . . . . ?
C1T N1 C1V C2V 50.8(15) . . . . ?
C1T N1 C0AA C1AA -179.4(12) . . . . ?
C1T N1 C1W C2W 64.9(13) . . . . ?
C1T C2T C3T C4T -171.1(7) . . . . ?
C1U N1 C1S C2S 56.4(8) . . . . ?
C1U N1 C1T C2T -174.3(7) . . . . ?
C1U N1 C1V C2V -68.3(15) . . . . ?
C1U C2U C3U C4U 177.0(17) . . . . ?
C1V N1 C1S C2S 178.1(6) . . . . ?
C1V N1 C1T C2T 62.9(9) . . . . ?
C1V N1 C1U C2U -68.9(15) . . . . ?
C1V C2V C3V C4V -166.4(16) . . . . ?
C0AA N1 C1S C2S 56.4(8) . . . . ?
C0AA N1 C1T C2T -174.3(7) . . . . ?
C0AA N1 C1W C2W -54.2(14) . . . . ?
C0AA C1AA C2AA C3AA 163.6(15) . . . . ?
C1W N1 C1S C2S 178.1(6) . . . . ?
C1W N1 C1T C2T 62.9(9) . . . . ?
C1W N1 C0AA C1AA -56.8(13) . . . . ?
C1W C2W C3W C4W 65(3) . . . . ?
