#------------------------------------------------------------------------------
#$Date: 2022-02-01 01:09:53 +0200 (Tue, 01 Feb 2022) $
#$Revision: 272358 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/62/1566200.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_1566200
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, C82.11 H77.75 F16 N0.38 O8, C2 H3 N, 0.62(C16 H36 N)'
_chemical_formula_sum            'C95 H106 F16 N2 O11 S'
_chemical_formula_weight         1787.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-05-18
_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                 94.056(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.7581(10)
_cell_length_b                   22.867(2)
_cell_length_c                   16.3241(14)
_cell_measurement_reflns_used    5713
_cell_measurement_temperature    110
_cell_measurement_theta_max      59.99
_cell_measurement_theta_min      2.71
_cell_volume                     4750.5(7)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_diffrn_ambient_temperature      110
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.940
_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  0.0508
_diffrn_reflns_av_unetI/netI     0.0844
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30143
_diffrn_reflns_point_group_measured_fraction_full 0.832
_diffrn_reflns_point_group_measured_fraction_max 0.790
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.854
_diffrn_reflns_theta_min         2.714
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0860 before and 0.0554 after correction. The Ratio of minimum to maximum transmission is 0.6878. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       block
_exptl_crystal_F_000             1876
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.166
_refine_ls_abs_structure_details
;
 Flack x determined using 1695 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.50(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.482
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         14968
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.485
_refine_ls_R_factor_all          0.2646
_refine_ls_R_factor_gt           0.1736
_refine_ls_shift/su_max          2.814
_refine_ls_shift/su_mean         0.092
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4253
_refine_ls_wR_factor_ref         0.4927
_reflns_Friedel_coverage         0.637
_reflns_Friedel_fraction_full    0.683
_reflns_Friedel_fraction_max     0.631
_reflns_number_gt                6284
_reflns_number_total             14968
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc07041j2.cif
_cod_data_source_block           sm16ftbameso3b_second
_cod_database_code               1566200
_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   0.949
_shelx_estimated_absorpt_t_min   0.929
_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
{C1, C1X}
3. Restrained distances
 C15A-C16A = C16A-C17A = C17A-C18A = C18A-C19A = C15C-C16C = C16C-C17C = C17C-
 C18C = C18C-C19C = C15B-C16B = C16B-C17B = C17B-C18B = C18B-C19B
 1.5 with sigma of 0.01
 C15D-C16D = C16D-C17D = C17D-C18D = C18D-C19D
 1.5 with sigma of 0.01
 N100-C101 = C101-C102 = C102-C103 = C103-C104 = N100-C105 = C105-C106 = C106-
 C107 = C107-C108 = N100-C113 = C113-C114 = C114-C115 = C115-C116 = N100-C109 =
 C109-C110 = C110-C111 = C111-C112
 1.5 with sigma of 0.01
 N200-C205 = C205-C206 = C206-C207 = C207-C208
 1.5 with sigma of 0.01
 N200-C209 = C209-C210 = C210-C211 = C211-C212
 1.5 with sigma of 0.01
 N200-C201 = C201-C202 = C202-C203 = C203-C204
 1.5 with sigma of 0.01
 N200-C213 = C213-C214 = C214-C215 = C215-C216
 1.5 with sigma of 0.01
 C14B-C16B = C202-C204 = C210-C212 = C214-C216 = C213-C201 = C116-C114 = C110-
 C112 = C211-C209 = C207-C205
 2.5 with sigma of 0.01
 C105-C107
 2.5 with sigma of 0.01
 C109-C111
 2.5 with sigma of 0.01
 C201-C203
 2.5 with sigma of 0.01
 C213-C215
 2.5 with sigma of 0.01
 C205-C213
 2.5 with sigma of 0.01
 C209-C213
 2.5 with sigma of 0.01
 C205-C201
 2.5 with sigma of 0.01
 C206-C208
 2.5 with sigma of 0.01
 O2X-O3X
 2.38 with sigma of 0.02
 O3X-O1X
 2.38 with sigma of 0.02
 O1X-O2X
 2.38 with sigma of 0.02
 C113-C115
 2.5 with sigma of 0.02
 C101-C113
 2.5 with sigma of 0.02
 C205-C209
 2.5 with sigma of 0.02
 C202-N200
 2.55 with sigma of 0.02
 N200-C210
 2.55 with sigma of 0.02
 N200-C206
 2.55 with sigma of 0.02
 C106-C108
 2.5 with sigma of 0.02
 C109-C105
 2.5 with sigma of 0.02
 C201-C209
 2.5 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(N100) = Uanis(N200) = Uanis(C113) = Uanis(C213) = Uanis(C114) =
Uanis(C214) = Uanis(C115) = Uanis(C215) = Uanis(C116) = Uanis(C216) =
Uanis(C109) = Uanis(C209) = Uanis(C110) = Uanis(C210) = Uanis(C111) =
Uanis(C211) = Uanis(C112) = Uanis(C212) = Uanis(C101) = Uanis(C201) =
Uanis(C102) = Uanis(C202) = Uanis(C103) = Uanis(C203) = Uanis(C104) =
Uanis(C204) = Uanis(C105) = Uanis(C205) = Uanis(C106) = Uanis(C206) =
Uanis(C107) = Uanis(C207) = Uanis(C108) = Uanis(C208)
Uanis(C1) = Uanis(C1X)
Uanis(S1) = Uanis(S1X)
Uanis(O1) = Uanis(O1X) = Uanis(O3) = Uanis(O3X) = Uanis(O2) = Uanis(O2X)
Uanis(N1S) = Uanis(C1S) = Uanis(C2S)
Uanis(C15A) = Uanis(C16A) = Uanis(C17A) = Uanis(C18A) = Uanis(C19A)
Uanis(C15D) = Uanis(C16D) = Uanis(C17D) = Uanis(C18D) = Uanis(C19D)
Uanis(C15B) = Uanis(C16B) = Uanis(C17B) = Uanis(C18B) = Uanis(C19B)
Uanis(C15C) = Uanis(C16C) = Uanis(C17C) = Uanis(C18C) = Uanis(C19C)
Uanis(C6A) = Uanis(C1A) = Uanis(C2A) = Uanis(C3A) = Uanis(C4A) = Uanis(C5A)
Uanis(C6D) = Uanis(C1D) = Uanis(C2D) = Uanis(C3D) = Uanis(C4D) = Uanis(C5D)
Uanis(C10D) = Uanis(C11D) = Uanis(C12D) = Uanis(C7D) = Uanis(C8D) = Uanis(C9D)
Uanis(C10A) = Uanis(C11A) = Uanis(C12A) = Uanis(C7A) = Uanis(C8A) = Uanis(C9A)
Uanis(C10C) = Uanis(C11C) = Uanis(C12C) = Uanis(C7C) = Uanis(C8C) = Uanis(C9C)
Uanis(C6C) = Uanis(C5C) = Uanis(C4C) = Uanis(C3C) = Uanis(C2C) = Uanis(C1C)
Uanis(C10B) = Uanis(C11B) = Uanis(C12B) = Uanis(C7B) = Uanis(C8B) = Uanis(C9B)
Uanis(C6B) = Uanis(C1B) = Uanis(C2B) = Uanis(C3B) = Uanis(C4B) = Uanis(C5B)
Uanis(F1C) = Uanis(F2C) = Uanis(F3C) = Uanis(F4C)
Uanis(F4D) = Uanis(F3D) = Uanis(F2D) = Uanis(F1D)
Uanis(F4A) = Uanis(F3A) = Uanis(F2A) = Uanis(F1A)
Uanis(F4B) = Uanis(F3B) = Uanis(F2B) = Uanis(F1B)
5. Others
 Sof(N200)=Sof(C201)=Sof(H20A)=Sof(H20B)=Sof(C202)=Sof(H20C)=Sof(H20D)=
 Sof(C203)=Sof(H20E)=Sof(H20F)=Sof(C204)=Sof(H20G)=Sof(H20H)=Sof(H20I)=
 Sof(C205)=Sof(H20J)=Sof(H20K)=Sof(C206)=Sof(H20L)=Sof(H20M)=Sof(C207)=
 Sof(H20N)=Sof(H20O)=Sof(C208)=Sof(H20P)=Sof(H20Q)=Sof(H20R)=Sof(C209)=
 Sof(H20S)=Sof(H20T)=Sof(C210)=Sof(H21A)=Sof(H21B)=Sof(C211)=Sof(H21C)=
 Sof(H21D)=Sof(C212)=Sof(H21E)=Sof(H21F)=Sof(H21G)=Sof(C213)=Sof(H21H)=
 Sof(H21I)=Sof(C214)=Sof(H21J)=Sof(H21K)=Sof(C215)=Sof(H21L)=Sof(H21M)=
 Sof(C216)=Sof(H21N)=Sof(H21O)=Sof(H21P)=1-FVAR(1)
 Sof(N100)=Sof(C101)=Sof(H10E)=Sof(H10F)=Sof(C102)=Sof(H10G)=Sof(H10H)=
 Sof(C103)=Sof(H10I)=Sof(H10J)=Sof(C104)=Sof(H10K)=Sof(H10L)=Sof(H10M)=
 Sof(C105)=Sof(H10N)=Sof(H10O)=Sof(C106)=Sof(H10P)=Sof(H10Q)=Sof(C107)=
 Sof(H10R)=Sof(H10S)=Sof(C108)=Sof(H10T)=Sof(H10U)=Sof(H10V)=Sof(C109)=
 Sof(H10W)=Sof(H10X)=Sof(C110)=Sof(H11A)=Sof(H11B)=Sof(C111)=Sof(H11C)=
 Sof(H11D)=Sof(C112)=Sof(H11E)=Sof(H11F)=Sof(H11G)=Sof(C113)=Sof(H11H)=
 Sof(H11I)=Sof(C114)=Sof(H11J)=Sof(H11K)=Sof(C115)=Sof(H11L)=Sof(H11M)=
 Sof(C116)=Sof(H11N)=Sof(H11O)=Sof(H11P)=FVAR(1)
 Sof(S1X)=Sof(O1X)=Sof(O2X)=Sof(O3X)=Sof(C1X)=Sof(H1XA)=Sof(H1XB)=Sof(H1XC)=1-
 FVAR(2)
 Sof(S1)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(C1)=Sof(H1E)=Sof(H1F)=Sof(H1G)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C14A(H14A), C14B(H14B), C14C(H14C), C14D(H14D)
6.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), C101(H10E,H10F), C102(H10G,H10H), C103(H10I,
 H10J), C105(H10N,H10O), C106(H10P,H10Q), C107(H10R,H10S), C109(H10W,H10X),
 C110(H11A,H11B), C111(H11C,H11D), C113(H11H,H11I), C114(H11J,H11K), C115(H11L,
 H11M), C201(H20A,H20B), C202(H20C,H20D), C203(H20E,H20F), C205(H20J,H20K),
 C206(H20L,H20M), C207(H20N,H20O), C209(H20S,H20T), C210(H21A,H21B), C211(H21C,
 H21D), C213(H21H,H21I), C214(H21J,H21K), C215(H21L,H21M)
6.c Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C1B(H1B), C1C(H1C), C1D(H1D), C10A(H10A), C10B(H10B), C10C(H10C),
 C10D(H10D)
6.d Fitted hexagon refined as free rotating group:
 C6A(C1A,C2A,C3A,C4A,C5A), C6B(C1B,C2B,C3B,C4B,C5B), C6C(C5C,C4C,C3C,C2C,C1C),
 C6D(C5D,C4D,C3D,C2D,C1D)
6.e Idealised Me refined as rotating group:
 C1(H1E,H1F,H1G), C1X(H1XA,H1XB,H1XC), C19A(H19A,H19B,H19C), C19B(H19D,H19E,
 H19F), C19C(H19G,H19H,H19I), C19D(H19J,H19K,H19L), C2S(H2SA,H2SB,H2SC),
 C104(H10K,H10L,H10M), C108(H10T,H10U,H10V), C112(H11E,H11F,H11G), C116(H11N,
 H11O,H11P), C204(H20G,H20H,H20I), C208(H20P,H20Q,H20R), C212(H21E,H21F,H21G),
 C216(H21N,H21O,H21P)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
S1 S 0.5719(10) 0.6229(11) 0.5747(6) 0.077(2) Uani 0.708(14) 1 d . . P A 1
O1 O 0.6116(18) 0.6749(10) 0.6162(15) 0.102(3) Uani 0.708(14) 1 d . . P A 1
O2 O 0.5855(10) 0.6217(11) 0.4892(11) 0.102(3) Uani 0.708(14) 1 d . . P A 1
O3 O 0.6097(15) 0.5697(10) 0.6079(15) 0.102(3) Uani 0.708(14) 1 d . . P A 1
C1 C 0.4338(11) 0.6164(10) 0.5806(9) 0.076(4) Uani 0.708(14) 1 d . . P A 1
H1E H 0.415653 0.625401 0.636557 0.115 Uiso 0.708(14) 1 calc GR . P A 1
H1F H 0.411819 0.576327 0.566515 0.115 Uiso 0.708(14) 1 calc GR . P A 1
H1G H 0.397718 0.643776 0.542008 0.115 Uiso 0.708(14) 1 calc GR . P A 1
S1X S 0.566(3) 0.621(3) 0.6019(19) 0.077(2) Uani 0.292(14) 1 d . . P A 2
O1X O 0.611(4) 0.6799(17) 0.575(3) 0.102(3) Uani 0.292(14) 1 d D . P A 2
O2X O 0.596(3) 0.6106(18) 0.682(2) 0.102(3) Uani 0.292(14) 1 d D . P A 2
O3X O 0.610(3) 0.5778(19) 0.545(3) 0.102(3) Uani 0.292(14) 1 d D . P A 2
C1X C 0.4338(11) 0.6164(10) 0.5806(9) 0.076(4) Uani 0.292(14) 1 d . . P A 2
H1XA H 0.403586 0.589752 0.619680 0.115 Uiso 0.292(14) 1 calc GR . P A 2
H1XB H 0.419053 0.601518 0.524651 0.115 Uiso 0.292(14) 1 calc GR . P A 2
H1XC H 0.402516 0.655271 0.585177 0.115 Uiso 0.292(14) 1 calc GR . P A 2
F1A F 0.8006(9) 0.4896(7) 0.4366(9) 0.134(3) Uani 1 1 d . . . . .
F1B F 0.8017(9) 0.7639(7) 0.4163(8) 0.126(2) Uani 1 1 d . . . . .
F1C F 0.8070(10) 0.7703(7) 0.7767(8) 0.122(2) Uani 1 1 d . . . . .
F1D F 0.8014(10) 0.4800(7) 0.7718(8) 0.128(2) Uani 1 1 d . . . . .
F2A F 0.8001(9) 0.4310(8) 0.2788(9) 0.134(3) Uani 1 1 d . . . . .
F2B F 0.7931(10) 0.8151(7) 0.2734(8) 0.126(2) Uani 1 1 d . . . . .
F2C F 0.7920(9) 0.8332(7) 0.9175(8) 0.122(2) Uani 1 1 d . . . . .
F2D F 0.7999(9) 0.4174(7) 0.9104(8) 0.128(2) Uani 1 1 d . . . . .
F3A F 0.6198(9) 0.4027(7) 0.2008(9) 0.134(3) Uani 1 1 d . . . . .
F3B F 0.6032(9) 0.8360(7) 0.1883(8) 0.126(2) Uani 1 1 d . . . . .
F3C F 0.6079(9) 0.8427(6) 0.9873(8) 0.122(2) Uani 1 1 d . . . . .
F3D F 0.6110(9) 0.3902(7) 0.9721(8) 0.128(2) Uani 1 1 d . . . . .
F4A F 0.4338(9) 0.4370(7) 0.2595(9) 0.134(3) Uani 1 1 d . . . . .
F4B F 0.4275(10) 0.8066(7) 0.2545(8) 0.126(2) Uani 1 1 d . . . . .
F4C F 0.4296(10) 0.8051(7) 0.9041(8) 0.122(2) Uani 1 1 d . . . . .
F4D F 0.4304(9) 0.4373(8) 0.9049(8) 0.128(2) Uani 1 1 d . . . . .
O1A O 0.4102(10) 0.5726(6) 0.2961(7) 0.076(3) Uani 1 1 d . . . . .
O1B O 0.4248(9) 0.8177(6) 0.5055(7) 0.078(3) Uani 1 1 d . . . . .
O1C O 0.4170(9) 0.6729(7) 0.8638(8) 0.088(4) Uani 1 1 d . . . . .
O1D O 0.4296(8) 0.4242(5) 0.6537(7) 0.073(3) Uani 1 1 d . . . . .
O2A O 0.4053(9) 0.6755(6) 0.2919(7) 0.073(3) Uani 1 1 d . . . . .
O2B O 0.4218(9) 0.8168(5) 0.6510(7) 0.069(3) Uani 1 1 d . . . . .
O2C O 0.4164(9) 0.5703(5) 0.8614(6) 0.063(3) Uani 1 1 d . . . . .
O2D O 0.4256(9) 0.4266(5) 0.5076(8) 0.076(3) Uani 1 1 d . . . . .
C6A C 0.5208(7) 0.4785(6) 0.3745(8) 0.087(2) Uani 1 1 d . . . . .
C1A C 0.6147(9) 0.4900(6) 0.4200(7) 0.087(2) Uani 1 1 d G . . . .
H1A H 0.614155 0.509433 0.471405 0.104 Uiso 1 1 calc R . . . .
C2A C 0.7096(7) 0.4730(7) 0.3904(7) 0.087(2) Uani 1 1 d G . . . .
C3A C 0.7104(7) 0.4445(6) 0.3152(8) 0.087(2) Uani 1 1 d G . . . .
C4A C 0.6165(9) 0.4330(6) 0.2697(7) 0.087(2) Uani 1 1 d G . . . .
C5A C 0.5217(7) 0.4500(6) 0.2993(8) 0.087(2) Uani 1 1 d G . . . .
C6B C 0.5193(8) 0.7653(7) 0.3723(8) 0.094(3) Uani 1 1 d . . . . .
C1B C 0.6165(10) 0.7538(7) 0.4130(7) 0.094(3) Uani 1 1 d G . . . .
H1B H 0.620332 0.734668 0.464799 0.113 Uiso 1 1 calc R . . . .
C2B C 0.7082(7) 0.7704(8) 0.3780(8) 0.094(3) Uani 1 1 d G . . . .
C3B C 0.7026(8) 0.7984(7) 0.3023(8) 0.094(3) Uani 1 1 d G . . . .
C4B C 0.6054(10) 0.8099(7) 0.2616(7) 0.094(3) Uani 1 1 d G . . . .
C5B C 0.5138(7) 0.7934(7) 0.2966(8) 0.094(3) Uani 1 1 d G . . . .
C6C C 0.5208(7) 0.7674(6) 0.7964(8) 0.088(2) Uani 1 1 d . . . . .
C5C C 0.5141(7) 0.8009(6) 0.8669(8) 0.088(2) Uani 1 1 d G . . . .
C4C C 0.6047(9) 0.8233(6) 0.9075(7) 0.088(2) Uani 1 1 d G . . . .
C3C C 0.7021(7) 0.8123(7) 0.8775(8) 0.088(2) Uani 1 1 d G . . . .
C2C C 0.7088(7) 0.7789(7) 0.8070(8) 0.088(2) Uani 1 1 d G . . . .
C1C C 0.6181(9) 0.7564(6) 0.7664(7) 0.088(2) Uani 1 1 d G . . . .
H1C H 0.622723 0.733542 0.718195 0.106 Uiso 1 1 calc R . . . .
C6D C 0.5257(7) 0.4761(6) 0.7960(7) 0.085(2) Uani 1 1 d . . . . .
C5D C 0.5269(7) 0.4463(6) 0.8702(7) 0.085(2) Uani 1 1 d G . . . .
C4D C 0.6217(9) 0.4277(6) 0.9088(6) 0.085(2) Uani 1 1 d G . . . .
C3D C 0.7153(7) 0.4390(7) 0.8730(7) 0.085(2) Uani 1 1 d G . . . .
C2D C 0.7141(7) 0.4688(6) 0.7988(7) 0.085(2) Uani 1 1 d G . . . .
C1D C 0.6193(9) 0.4874(6) 0.7602(6) 0.085(2) Uani 1 1 d G . . . .
H1D H 0.618481 0.507769 0.709488 0.102 Uiso 1 1 calc R . . . .
C7A C 0.4146(13) 0.4990(9) 0.4045(11) 0.071(2) Uani 1 1 d . . . . .
C7B C 0.4205(13) 0.7443(8) 0.4041(11) 0.0697(19) Uani 1 1 d . . . . .
C7C C 0.4218(13) 0.7463(8) 0.7610(10) 0.069(2) Uani 1 1 d . . . . .
C7D C 0.4236(13) 0.4999(7) 0.7512(10) 0.0654(18) Uani 1 1 d . . . . .
C8A C 0.3768(13) 0.4747(9) 0.4746(10) 0.071(2) Uani 1 1 d . . . . .
C8B C 0.3611(13) 0.6973(8) 0.3647(11) 0.0697(19) Uani 1 1 d . . . . .
C8C C 0.3777(13) 0.7724(8) 0.6880(10) 0.069(2) Uani 1 1 d . . . . .
C8D C 0.3732(13) 0.5479(8) 0.7916(11) 0.0654(18) Uani 1 1 d . . . . .
C9A C 0.2780(13) 0.4952(9) 0.4985(11) 0.071(2) Uani 1 1 d . . . . .
C9B C 0.2661(13) 0.6757(8) 0.3873(10) 0.0697(19) Uani 1 1 d . . . . .
C9C C 0.2798(13) 0.7486(8) 0.6474(10) 0.069(2) Uani 1 1 d . . . . .
C9D C 0.2770(13) 0.5690(8) 0.7567(11) 0.0654(18) Uani 1 1 d . . . . .
C10A C 0.2289(13) 0.5432(8) 0.4612(11) 0.071(2) Uani 1 1 d . . . . .
H10A H 0.166438 0.558711 0.481090 0.085 Uiso 1 1 calc R . . . .
C10B C 0.2334(13) 0.7058(8) 0.4523(11) 0.0697(19) Uani 1 1 d . . . . .
H10B H 0.167194 0.694260 0.470061 0.084 Uiso 1 1 calc R . . . .
C10C C 0.2308(13) 0.7027(8) 0.6843(10) 0.069(2) Uani 1 1 d . . . . .
H10C H 0.165644 0.688525 0.660400 0.082 Uiso 1 1 calc R . . . .
C10D C 0.2345(13) 0.5394(7) 0.6864(11) 0.0654(18) Uani 1 1 d . . . . .
H10D H 0.168932 0.552824 0.662145 0.078 Uiso 1 1 calc R . . . .
C11A C 0.2741(13) 0.5689(9) 0.3922(11) 0.071(2) Uani 1 1 d . . . . .
C11B C 0.2806(13) 0.7492(8) 0.4947(11) 0.0697(19) Uani 1 1 d . . . . .
C11C C 0.2756(13) 0.6763(9) 0.7569(10) 0.069(2) Uani 1 1 d . . . . .
C11D C 0.2805(13) 0.4927(8) 0.6503(10) 0.0654(18) Uani 1 1 d . . . . .
C12A C 0.3686(13) 0.5470(8) 0.3636(11) 0.071(2) Uani 1 1 d . . . . .
C12B C 0.3756(13) 0.7685(8) 0.4651(10) 0.0697(19) Uani 1 1 d . . . . .
C12C C 0.3689(13) 0.6994(8) 0.7876(11) 0.069(2) Uani 1 1 d . . . . .
C12D C 0.3764(12) 0.4762(8) 0.6820(10) 0.0654(18) Uani 1 1 d . . . . .
C13A C 0.4686(10) 0.6225(11) 0.3061(9) 0.076(4) Uani 1 1 d . . . . .
H13A H 0.524969 0.621959 0.267474 0.091 Uiso 1 1 calc R . . . .
H13B H 0.502259 0.623484 0.362613 0.091 Uiso 1 1 calc R . . . .
C13B C 0.4891(13) 0.8055(9) 0.5847(11) 0.078(5) Uani 1 1 d . . . . .
H13C H 0.513098 0.764298 0.586314 0.093 Uiso 1 1 calc R . . . .
H13D H 0.551553 0.831258 0.589721 0.093 Uiso 1 1 calc R . . . .
C13C C 0.4792(9) 0.6248(10) 0.8549(8) 0.074(4) Uani 1 1 d . . . . .
H13E H 0.537784 0.625018 0.898073 0.088 Uiso 1 1 calc R . . . .
H13F H 0.509531 0.626170 0.800814 0.088 Uiso 1 1 calc R . . . .
C13D C 0.4817(14) 0.4351(8) 0.5828(13) 0.077(5) Uani 1 1 d . . . . .
H13G H 0.506529 0.476111 0.585088 0.092 Uiso 1 1 calc R . . . .
H13H H 0.544810 0.409779 0.584369 0.092 Uiso 1 1 calc R . . . .
C14A C 0.2190(9) 0.6215(10) 0.3501(8) 0.077(4) Uani 1 1 d . . . . .
H14A H 0.237679 0.620909 0.291591 0.092 Uiso 1 1 calc R . . . .
C14B C 0.2292(12) 0.7781(7) 0.5707(11) 0.073(5) Uani 1 1 d D . . . .
H14B H 0.253180 0.819726 0.572831 0.087 Uiso 1 1 calc R . . . .
C14C C 0.2281(9) 0.6223(10) 0.7935(8) 0.071(3) Uani 1 1 d . . . . .
H14C H 0.249090 0.622325 0.853642 0.086 Uiso 1 1 calc R . . . .
C14D C 0.2354(11) 0.4631(10) 0.5710(10) 0.075(5) Uani 1 1 d . . . . .
H14D H 0.261589 0.421848 0.570852 0.090 Uiso 1 1 calc R . . . .
C15A C 0.0985(13) 0.6218(12) 0.3481(12) 0.120(3) Uani 1 1 d D . . . .
H15A H 0.076532 0.617036 0.404633 0.144 Uiso 1 1 calc R . . . .
H15B H 0.071927 0.659998 0.327032 0.144 Uiso 1 1 calc R . . . .
C15B C 0.1126(16) 0.7797(10) 0.5640(14) 0.111(3) Uani 1 1 d D . . . .
H15C H 0.085731 0.739590 0.571708 0.134 Uiso 1 1 calc R . . . .
H15D H 0.088247 0.792575 0.507992 0.134 Uiso 1 1 calc R . . . .
C15C C 0.1056(13) 0.6209(13) 0.7834(15) 0.136(4) Uani 1 1 d D . . . .
H15E H 0.078302 0.660067 0.796403 0.164 Uiso 1 1 calc R . . . .
H15F H 0.083255 0.612215 0.725372 0.164 Uiso 1 1 calc R . . . .
C15D C 0.1143(17) 0.4618(11) 0.5611(15) 0.123(4) Uani 1 1 d D . . . .
H15G H 0.087379 0.502254 0.564295 0.148 Uiso 1 1 calc R . . . .
H15H H 0.091871 0.446165 0.506084 0.148 Uiso 1 1 calc R . . . .
C16A C 0.0509(12) 0.5740(11) 0.2951(14) 0.120(3) Uani 1 1 d D . . . .
H16A H 0.081726 0.535975 0.312908 0.144 Uiso 1 1 calc R . . . .
H16B H 0.066889 0.580693 0.237360 0.144 Uiso 1 1 calc R . . . .
C16B C 0.0668(11) 0.8195(11) 0.6251(14) 0.111(3) Uani 1 1 d D . . . .
H16C H 0.091344 0.859951 0.616861 0.134 Uiso 1 1 calc R . . . .
H16D H 0.091144 0.807175 0.681465 0.134 Uiso 1 1 calc R . . . .
C16C C 0.0577(13) 0.5766(11) 0.8370(18) 0.136(4) Uani 1 1 d D . . . .
H16E H 0.090659 0.582069 0.893237 0.164 Uiso 1 1 calc R . . . .
H16F H 0.079625 0.537605 0.818285 0.164 Uiso 1 1 calc R . . . .
C16D C 0.0661(12) 0.4247(12) 0.6259(14) 0.123(4) Uani 1 1 d D . . . .
H16G H 0.084488 0.442941 0.680079 0.148 Uiso 1 1 calc R . . . .
H16H H 0.100332 0.385870 0.626368 0.148 Uiso 1 1 calc R . . . .
C17A C -0.0667(12) 0.5722(10) 0.3007(16) 0.120(3) Uani 1 1 d D . . . .
H17A H -0.093758 0.539842 0.264924 0.144 Uiso 1 1 calc R . . . .
H17B H -0.079205 0.560979 0.357732 0.144 Uiso 1 1 calc R . . . .
C17B C -0.0521(11) 0.8177(10) 0.6156(16) 0.111(3) Uani 1 1 d D . . . .
H17C H -0.072649 0.816793 0.555983 0.134 Uiso 1 1 calc R . . . .
H17D H -0.074338 0.780001 0.638526 0.134 Uiso 1 1 calc R . . . .
C17C C -0.0586(13) 0.5743(9) 0.8438(19) 0.136(4) Uani 1 1 d D . . . .
H17E H -0.073196 0.544566 0.885495 0.164 Uiso 1 1 calc R . . . .
H17F H -0.091759 0.560646 0.790523 0.164 Uiso 1 1 calc R . . . .
C17D C -0.0526(12) 0.4151(10) 0.6182(15) 0.123(4) Uani 1 1 d D . . . .
H17G H -0.087224 0.451981 0.633036 0.148 Uiso 1 1 calc R . . . .
H17H H -0.074179 0.406848 0.559876 0.148 Uiso 1 1 calc R . . . .
C18A C -0.1345(10) 0.6244(11) 0.2799(13) 0.120(3) Uani 1 1 d D . . . .
H18A H -0.123626 0.637598 0.223417 0.144 Uiso 1 1 calc R . . . .
H18B H -0.114764 0.656814 0.318145 0.144 Uiso 1 1 calc R . . . .
C18B C -0.1153(11) 0.8644(9) 0.6520(15) 0.111(3) Uani 1 1 d D . . . .
H18C H -0.096598 0.902640 0.628811 0.134 Uiso 1 1 calc R . . . .
H18D H -0.097797 0.865751 0.712075 0.134 Uiso 1 1 calc R . . . .
C18C C -0.1116(11) 0.6306(9) 0.8661(17) 0.136(4) Uani 1 1 d D . . . .
H18E H -0.087276 0.662419 0.831015 0.164 Uiso 1 1 calc R . . . .
H18F H -0.089756 0.640423 0.923826 0.164 Uiso 1 1 calc R . . . .
C18D C -0.0928(11) 0.3665(10) 0.6699(14) 0.123(4) Uani 1 1 d D . . . .
H18G H -0.077504 0.375350 0.728903 0.148 Uiso 1 1 calc R . . . .
H18H H -0.057815 0.329237 0.657389 0.148 Uiso 1 1 calc R . . . .
C19A C -0.2484(11) 0.6087(11) 0.2864(14) 0.120(3) Uani 1 1 d D . . . .
H19A H -0.265650 0.573981 0.252878 0.180 Uiso 1 1 calc GR . . . .
H19B H -0.292853 0.641413 0.266812 0.180 Uiso 1 1 calc GR . . . .
H19C H -0.260620 0.600340 0.343887 0.180 Uiso 1 1 calc GR . . . .
C19B C -0.2328(12) 0.8543(10) 0.6358(14) 0.111(3) Uani 1 1 d D . . . .
H19D H -0.270176 0.891364 0.640893 0.167 Uiso 1 1 calc GR . . . .
H19E H -0.256765 0.826179 0.675745 0.167 Uiso 1 1 calc GR . . . .
H19F H -0.247050 0.838726 0.580133 0.167 Uiso 1 1 calc GR . . . .
C19C C -0.2308(11) 0.6277(14) 0.8562(16) 0.136(4) Uani 1 1 d D . . . .
H19G H -0.253101 0.615379 0.800200 0.205 Uiso 1 1 calc GR . . . .
H19H H -0.260040 0.666415 0.866678 0.205 Uiso 1 1 calc GR . . . .
H19I H -0.256166 0.599507 0.895481 0.205 Uiso 1 1 calc GR . . . .
C19D C -0.2115(11) 0.3613(12) 0.6503(14) 0.123(4) Uani 1 1 d D . . . .
H19J H -0.234845 0.391580 0.610631 0.185 Uiso 1 1 calc GR . . . .
H19K H -0.247688 0.366310 0.700792 0.185 Uiso 1 1 calc GR . . . .
H19L H -0.227907 0.322625 0.626865 0.185 Uiso 1 1 calc GR . . . .
N1S N 0.0278(10) 0.6223(11) 0.5629(9) 0.107(3) Uani 1 1 d . . . . .
C1S C -0.0620(13) 0.6233(15) 0.5616(11) 0.107(3) Uani 1 1 d . . . . .
C2S C -0.1685(13) 0.6057(10) 0.5601(13) 0.107(3) Uani 1 1 d . . . . .
H2SA H -0.211447 0.631545 0.523454 0.161 Uiso 1 1 calc GR . . . .
H2SB H -0.192686 0.608122 0.615708 0.161 Uiso 1 1 calc GR . . . .
H2SC H -0.175147 0.565378 0.540265 0.161 Uiso 1 1 calc GR . . . .
N100 N 0.287(2) 0.5389(12) 0.0741(16) 0.161(4) Uani 0.618(9) 1 d D . P B 1
C101 C 0.268(4) 0.4949(13) 0.141(3) 0.161(4) Uani 0.618(9) 1 d D . P B 1
H10E H 0.268356 0.455526 0.115527 0.193 Uiso 0.618(9) 1 calc R . P B 1
H10F H 0.328695 0.496805 0.181773 0.193 Uiso 0.618(9) 1 calc R . P B 1
C102 C 0.170(4) 0.5001(18) 0.186(3) 0.161(4) Uani 0.618(9) 1 d D . P B 1
H10G H 0.169772 0.539329 0.211343 0.193 Uiso 0.618(9) 1 calc R . P B 1
H10H H 0.109099 0.498619 0.144571 0.193 Uiso 0.618(9) 1 calc R . P B 1
C103 C 0.150(4) 0.4564(18) 0.251(3) 0.161(4) Uani 0.618(9) 1 d D . P B 1
H10I H 0.201456 0.463327 0.298580 0.193 Uiso 0.618(9) 1 calc R . P B 1
H10J H 0.163994 0.416771 0.229638 0.193 Uiso 0.618(9) 1 calc R . P B 1
C104 C 0.041(4) 0.458(2) 0.280(3) 0.161(4) Uani 0.618(9) 1 d D . P B 1
H10K H 0.029562 0.495391 0.306814 0.241 Uiso 0.618(9) 1 calc GR . P B 1
H10L H 0.033432 0.426024 0.319663 0.241 Uiso 0.618(9) 1 calc GR . P B 1
H10M H -0.010120 0.452779 0.233270 0.241 Uiso 0.618(9) 1 calc GR . P B 1
C105 C 0.228(3) 0.5045(17) 0.005(2) 0.161(4) Uani 0.618(9) 1 d D . P B 1
H10N H 0.255271 0.527948 -0.039299 0.193 Uiso 0.618(9) 1 calc R . P B 1
H10O H 0.276135 0.470539 0.009825 0.193 Uiso 0.618(9) 1 calc R . P B 1
C106 C 0.147(2) 0.4743(14) -0.048(3) 0.161(4) Uani 0.618(9) 1 d D . P B 1
H10P H 0.113796 0.503470 -0.086914 0.193 Uiso 0.618(9) 1 calc R . P B 1
H10Q H 0.091736 0.459810 -0.013871 0.193 Uiso 0.618(9) 1 calc R . P B 1
C107 C 0.184(3) 0.4241(15) -0.098(3) 0.161(4) Uani 0.618(9) 1 d D . P B 1
H10R H 0.247885 0.406743 -0.069349 0.193 Uiso 0.618(9) 1 calc R . P B 1
H10S H 0.202221 0.438083 -0.152244 0.193 Uiso 0.618(9) 1 calc R . P B 1
C108 C 0.099(4) 0.3784(15) -0.108(3) 0.161(4) Uani 0.618(9) 1 d D . P B 1
H10T H 0.119047 0.348540 -0.146762 0.241 Uiso 0.618(9) 1 calc GR . P B 1
H10U H 0.032995 0.396921 -0.128781 0.241 Uiso 0.618(9) 1 calc GR . P B 1
H10V H 0.089029 0.360154 -0.054621 0.241 Uiso 0.618(9) 1 calc GR . P B 1
C109 C 0.403(2) 0.529(2) 0.066(3) 0.161(4) Uani 0.618(9) 1 d D . P B 1
H10W H 0.406763 0.485998 0.062406 0.193 Uiso 0.618(9) 1 calc R . P B 1
H10X H 0.411341 0.542961 0.009424 0.193 Uiso 0.618(9) 1 calc R . P B 1
C110 C 0.508(2) 0.5433(18) 0.107(2) 0.161(4) Uani 0.618(9) 1 d D . P B 1
H11A H 0.510452 0.529114 0.164476 0.193 Uiso 0.618(9) 1 calc R . P B 1
H11B H 0.516439 0.586332 0.108820 0.193 Uiso 0.618(9) 1 calc R . P B 1
C111 C 0.599(2) 0.5175(13) 0.066(3) 0.161(4) Uani 0.618(9) 1 d D . P B 1
H11C H 0.642222 0.494308 0.107069 0.193 Uiso 0.618(9) 1 calc R . P B 1
H11D H 0.571385 0.490365 0.022456 0.193 Uiso 0.618(9) 1 calc R . P B 1
C112 C 0.667(3) 0.5620(17) 0.029(3) 0.161(4) Uani 0.618(9) 1 d D . P B 1
H11E H 0.624198 0.595752 0.010863 0.241 Uiso 0.618(9) 1 calc GR . P B 1
H11F H 0.699611 0.544844 -0.017663 0.241 Uiso 0.618(9) 1 calc GR . P B 1
H11G H 0.721867 0.574702 0.070519 0.241 Uiso 0.618(9) 1 calc GR . P B 1
C113 C 0.274(5) 0.6004(10) 0.109(2) 0.161(4) Uani 0.618(9) 1 d D . P B 1
H11H H 0.199199 0.607190 0.118124 0.193 Uiso 0.618(9) 1 calc R . P B 1
H11I H 0.314601 0.603049 0.163021 0.193 Uiso 0.618(9) 1 calc R . P B 1
C114 C 0.311(3) 0.6464(13) 0.054(3) 0.161(4) Uani 0.618(9) 1 d D . P B 1
H11J H 0.296574 0.633395 -0.003404 0.193 Uiso 0.618(9) 1 calc R . P B 1
H11K H 0.387869 0.650440 0.064335 0.193 Uiso 0.618(9) 1 calc R . P B 1
C115 C 0.261(4) 0.7058(12) 0.063(2) 0.161(4) Uani 0.618(9) 1 d D . P B 1
H11L H 0.316973 0.734721 0.079081 0.193 Uiso 0.618(9) 1 calc R . P B 1
H11M H 0.212639 0.704287 0.107895 0.193 Uiso 0.618(9) 1 calc R . P B 1
C116 C 0.202(4) 0.7249(17) -0.016(3) 0.161(4) Uani 0.618(9) 1 d D . P B 1
H11N H 0.251991 0.732992 -0.057164 0.241 Uiso 0.618(9) 1 calc GR . P B 1
H11O H 0.161915 0.760454 -0.005578 0.241 Uiso 0.618(9) 1 calc GR . P B 1
H11P H 0.153845 0.693815 -0.035301 0.241 Uiso 0.618(9) 1 calc GR . P B 1
N200 N 0.354(3) 0.7142(12) 0.0496(19) 0.161(4) Uani 0.382(9) 1 d D . P B 2
C201 C 0.320(3) 0.7675(15) -0.001(3) 0.161(4) Uani 0.382(9) 1 d D . P B 2
H20A H 0.361139 0.801441 0.021148 0.193 Uiso 0.382(9) 1 calc R . P B 2
H20B H 0.339792 0.761063 -0.057789 0.193 Uiso 0.382(9) 1 calc R . P B 2
C202 C 0.206(4) 0.784(2) -0.005(3) 0.161(4) Uani 0.382(9) 1 d D . P B 2
H20C H 0.167605 0.754506 0.024713 0.193 Uiso 0.382(9) 1 calc R . P B 2
H20D H 0.199510 0.822027 0.023389 0.193 Uiso 0.382(9) 1 calc R . P B 2
C203 C 0.156(4) 0.790(2) -0.090(3) 0.161(4) Uani 0.382(9) 1 d D . P B 2
H20E H 0.104569 0.757525 -0.099958 0.193 Uiso 0.382(9) 1 calc R . P B 2
H20F H 0.210367 0.785209 -0.130029 0.193 Uiso 0.382(9) 1 calc R . P B 2
C204 C 0.101(6) 0.847(2) -0.106(4) 0.161(4) Uani 0.382(9) 1 d D . P B 2
H20G H 0.024766 0.840161 -0.112641 0.241 Uiso 0.382(9) 1 calc GR . P B 2
H20H H 0.124877 0.864792 -0.155370 0.241 Uiso 0.382(9) 1 calc GR . P B 2
H20I H 0.116491 0.872934 -0.058684 0.241 Uiso 0.382(9) 1 calc GR . P B 2
C205 C 0.317(3) 0.719(2) 0.1356(19) 0.161(4) Uani 0.382(9) 1 d D . P B 2
H20J H 0.336995 0.682884 0.166289 0.193 Uiso 0.382(9) 1 calc R . P B 2
H20K H 0.353839 0.752093 0.164153 0.193 Uiso 0.382(9) 1 calc R . P B 2
C206 C 0.201(3) 0.7280(17) 0.138(3) 0.161(4) Uani 0.382(9) 1 d D . P B 2
H20L H 0.167135 0.724560 0.081855 0.193 Uiso 0.382(9) 1 calc R . P B 2
H20M H 0.171671 0.696699 0.171937 0.193 Uiso 0.382(9) 1 calc R . P B 2
C207 C 0.174(5) 0.7862(18) 0.173(4) 0.161(4) Uani 0.382(9) 1 d D . P B 2
H20N H 0.188804 0.785335 0.233271 0.193 Uiso 0.382(9) 1 calc R . P B 2
H20O H 0.097392 0.793233 0.161854 0.193 Uiso 0.382(9) 1 calc R . P B 2
C208 C 0.234(6) 0.8357(18) 0.138(5) 0.161(4) Uani 0.382(9) 1 d D . P B 2
H20P H 0.300766 0.840719 0.169803 0.241 Uiso 0.382(9) 1 calc GR . P B 2
H20Q H 0.192382 0.871764 0.139726 0.241 Uiso 0.382(9) 1 calc GR . P B 2
H20R H 0.246486 0.826805 0.080545 0.241 Uiso 0.382(9) 1 calc GR . P B 2
C209 C 0.473(3) 0.710(2) 0.058(2) 0.161(4) Uani 0.382(9) 1 d D . P B 2
H20S H 0.502634 0.750210 0.058467 0.193 Uiso 0.382(9) 1 calc R . P B 2
H20T H 0.494862 0.691918 0.111540 0.193 Uiso 0.382(9) 1 calc R . P B 2
C210 C 0.522(3) 0.6759(18) -0.008(4) 0.161(4) Uani 0.382(9) 1 d D . P B 2
H21A H 0.560159 0.642083 0.016949 0.193 Uiso 0.382(9) 1 calc R . P B 2
H21B H 0.464847 0.660431 -0.046754 0.193 Uiso 0.382(9) 1 calc R . P B 2
C211 C 0.596(4) 0.711(2) -0.056(3) 0.161(4) Uani 0.382(9) 1 d D . P B 2
H21C H 0.593982 0.752344 -0.036927 0.193 Uiso 0.382(9) 1 calc R . P B 2
H21D H 0.570888 0.710508 -0.114606 0.193 Uiso 0.382(9) 1 calc R . P B 2
C212 C 0.707(3) 0.690(3) -0.047(5) 0.161(4) Uani 0.382(9) 1 d D . P B 2
H21E H 0.739064 0.693658 -0.099193 0.241 Uiso 0.382(9) 1 calc GR . P B 2
H21F H 0.707484 0.648236 -0.030539 0.241 Uiso 0.382(9) 1 calc GR . P B 2
H21G H 0.746914 0.712478 -0.004534 0.241 Uiso 0.382(9) 1 calc GR . P B 2
C213 C 0.309(4) 0.6593(14) 0.008(3) 0.161(4) Uani 0.382(9) 1 d D . P B 2
H21H H 0.270742 0.674477 -0.043017 0.193 Uiso 0.382(9) 1 calc R . P B 2
H21I H 0.371343 0.639023 -0.011313 0.193 Uiso 0.382(9) 1 calc R . P B 2
C214 C 0.241(4) 0.610(2) 0.034(4) 0.161(4) Uani 0.382(9) 1 d D . P B 2
H21J H 0.234665 0.580379 -0.010079 0.193 Uiso 0.382(9) 1 calc R . P B 2
H21K H 0.169136 0.625756 0.040789 0.193 Uiso 0.382(9) 1 calc R . P B 2
C215 C 0.284(7) 0.583(2) 0.113(3) 0.161(4) Uani 0.382(9) 1 d D . P B 2
H21L H 0.225223 0.575109 0.148072 0.193 Uiso 0.382(9) 1 calc R . P B 2
H21M H 0.333016 0.610253 0.142123 0.193 Uiso 0.382(9) 1 calc R . P B 2
C216 C 0.340(6) 0.526(3) 0.097(5) 0.161(4) Uani 0.382(9) 1 d D . P B 2
H21N H 0.352143 0.504825 0.148881 0.241 Uiso 0.382(9) 1 calc GR . P B 2
H21O H 0.407113 0.534764 0.074360 0.241 Uiso 0.382(9) 1 calc GR . P B 2
H21P H 0.296361 0.502432 0.057999 0.241 Uiso 0.382(9) 1 calc GR . P B 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 C1 111.1(16) . . ?
O2 S1 O1 114.5(18) . . ?
O2 S1 C1 104.1(10) . . ?
O3 S1 O1 115.6(15) . . ?
O3 S1 O2 107.5(19) . . ?
O3 S1 C1 102.8(14) . . ?
S1 C1 H1E 109.4 . . ?
S1 C1 H1F 109.5 . . ?
S1 C1 H1G 109.5 . . ?
H1E C1 H1F 109.5 . . ?
H1E C1 H1G 109.5 . . ?
H1F C1 H1G 109.5 . . ?
O1X S1X C1X 112(4) . . ?
O2X S1X O1X 110(4) . . ?
O2X S1X O3X 113(5) . . ?
O2X S1X C1X 113(2) . . ?
O3X S1X O1X 103(3) . . ?
O3X S1X C1X 104(4) . . ?
S1X C1X H1XA 103.7 . . ?
S1X C1X H1XB 111.5 . . ?
S1X C1X H1XC 113.5 . . ?
H1XA C1X H1XB 103.4 . . ?
H1XA C1X H1XC 104.0 . . ?
H1XB C1X H1XC 118.7 . . ?
C13A O1A C12A 119.5(12) . . ?
C12B O1B C13B 116.5(13) . . ?
C13C O1C C12C 116.7(12) . . ?
C13D O1D C12D 112.1(13) . . ?
C8B O2A C13A 113.5(11) . . ?
C8C O2B C13B 119.8(13) . . ?
C8D O2C C13C 116.9(11) . . ?
C8A O2D C13D 115.6(12) . . ?
C1A C6A C5A 120.0 . . ?
C1A C6A C7A 121.0(10) . . ?
C5A C6A C7A 118.9(10) . . ?
C6A C1A H1A 120.0 . . ?
C6A C1A C2A 120.0 . . ?
C2A C1A H1A 120.0 . . ?
C1A C2A F1A 116.6(10) . . ?
C3A C2A F1A 123.2(10) . . ?
C3A C2A C1A 120.0 . . ?
F2A C3A C2A 123.5(11) . . ?
F2A C3A C4A 116.3(10) . . ?
C2A C3A C4A 120.0 . . ?
F3A C4A C3A 118.3(10) . . ?
F3A C4A C5A 121.5(9) . . ?
C3A C4A C5A 120.0 . . ?
F4A C5A C6A 119.5(11) . . ?
F4A C5A C4A 120.4(11) . . ?
C4A C5A C6A 120.0 . . ?
C1B C6B C5B 120.0 . . ?
C1B C6B C7B 121.7(10) . . ?
C5B C6B C7B 118.1(10) . . ?
C6B C1B H1B 120.0 . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B H1B 120.0 . . ?
F1B C2B C1B 122.3(10) . . ?
F1B C2B C3B 117.5(10) . . ?
C3B C2B C1B 120.0 . . ?
F2B C3B C2B 117.1(10) . . ?
F2B C3B C4B 122.9(10) . . ?
C2B C3B C4B 120.0 . . ?
F3B C4B C3B 118.3(10) . . ?
F3B C4B C5B 121.7(10) . . ?
C5B C4B C3B 120.0 . . ?
F4B C5B C6B 124.7(10) . . ?
F4B C5B C4B 115.3(10) . . ?
C4B C5B C6B 120.0 . . ?
C5C C6C C1C 120.0 . . ?
C5C C6C C7C 114.5(10) . . ?
C1C C6C C7C 125.5(10) . . ?
F4C C5C C6C 122.6(10) . . ?
F4C C5C C4C 116.6(10) . . ?
C6C C5C C4C 120.0 . . ?
F3C C4C C5C 122.6(9) . . ?
F3C C4C C3C 115.1(9) . . ?
C3C C4C C5C 120.0 . . ?
F2C C3C C4C 120.7(9) . . ?
F2C C3C C2C 119.3(10) . . ?
C2C C3C C4C 120.0 . . ?
C3C C2C F1C 118.8(9) . . ?
C3C C2C C1C 120.0 . . ?
C1C C2C F1C 121.2(9) . . ?
C6C C1C H1C 120.0 . . ?
C2C C1C C6C 120.0 . . ?
C2C C1C H1C 120.0 . . ?
C5D C6D C1D 120.0 . . ?
C5D C6D C7D 122.8(10) . . ?
C1D C6D C7D 117.2(9) . . ?
C6D C5D F4D 117.8(10) . . ?
C4D C5D F4D 122.1(10) . . ?
C4D C5D C6D 120.0 . . ?
F3D C4D C5D 114.0(9) . . ?
F3D C4D C3D 124.9(9) . . ?
C3D C4D C5D 120.0 . . ?
F2D C3D C4D 116.3(10) . . ?
F2D C3D C2D 123.6(10) . . ?
C4D C3D C2D 120.0 . . ?
F1D C2D C3D 116.9(10) . . ?
F1D C2D C1D 123.0(10) . . ?
C1D C2D C3D 120.0 . . ?
C6D C1D H1D 120.0 . . ?
C2D C1D C6D 120.0 . . ?
C2D C1D H1D 120.0 . . ?
C8A C7A C6A 120.2(16) . . ?
C8A C7A C12A 123.4(16) . . ?
C12A C7A C6A 115.9(15) . . ?
C8B C7B C6B 121.5(15) . . ?
C12B C7B C6B 124.1(17) . . ?
C12B C7B C8B 114.2(16) . . ?
C8C C7C C6C 118.9(16) . . ?
C12C C7C C6C 125.5(16) . . ?
C12C C7C C8C 115.3(16) . . ?
C8D C7D C6D 115.8(14) . . ?
C12D C7D C6D 124.4(15) . . ?
C12D C7D C8D 119.6(15) . . ?
O2D C8A C7A 118.3(15) . . ?
O2D C8A C9A 123.3(16) . . ?
C7A C8A C9A 117.4(17) . . ?
C7B C8B O2A 113.7(14) . . ?
C9B C8B O2A 119.9(15) . . ?
C9B C8B C7B 126.2(17) . . ?
O2B C8C C7C 123.4(16) . . ?
O2B C8C C9C 116.8(15) . . ?
C7C C8C C9C 119.7(17) . . ?
O2C C8D C7D 120.6(14) . . ?
O2C C8D C9D 120.8(16) . . ?
C9D C8D C7D 118.6(17) . . ?
C8A C9A C14D 115.1(16) . . ?
C10A C9A C8A 121.5(17) . . ?
C10A C9A C14D 123.2(15) . . ?
C8B C9B C14A 121.6(15) . . ?
C10B C9B C8B 110.6(17) . . ?
C10B C9B C14A 127.3(15) . . ?
C8C C9C C14B 120.0(16) . . ?
C10C C9C C8C 118.7(16) . . ?
C10C C9C C14B 121.0(16) . . ?
C8D C9D C10D 116.2(16) . . ?
C8D C9D C14C 119.4(15) . . ?
C10D C9D C14C 124.4(14) . . ?
C9A C10A H10A 120.7 . . ?
C9A C10A C11A 118.5(16) . . ?
C11A C10A H10A 120.8 . . ?
C9B C10B H10B 115.3 . . ?
C11B C10B C9B 129.4(17) . . ?
C11B C10B H10B 115.3 . . ?
C9C C10C H10C 119.4 . . ?
C9C C10C C11C 121.4(17) . . ?
C11C C10C H10C 119.2 . . ?
C9D C10D H10D 117.5 . . ?
C11D C10D C9D 124.9(16) . . ?
C11D C10D H10D 117.5 . . ?
C10A C11A C14A 118.7(14) . . ?
C12A C11A C10A 121.1(18) . . ?
C12A C11A C14A 120.3(15) . . ?
C10B C11B C12B 115.1(17) . . ?
C10B C11B C14B 121.4(15) . . ?
C12B C11B C14B 123.5(16) . . ?
C10C C11C C14C 121.9(15) . . ?
C12C C11C C10C 115.7(17) . . ?
C12C C11C C14C 122.2(16) . . ?
C10D C11D C14D 124.0(15) . . ?
C12D C11D C10D 117.2(17) . . ?
C12D C11D C14D 118.4(16) . . ?
O1A C12A C7A 122.7(15) . . ?
O1A C12A C11A 119.8(17) . . ?
C7A C12A C11A 117.5(17) . . ?
C7B C12B O1B 118.9(16) . . ?
C7B C12B C11B 124.4(18) . . ?
C11B C12B O1B 116.7(15) . . ?
C7C C12C O1C 114.1(15) . . ?
C7C C12C C11C 129.0(18) . . ?
C11C C12C O1C 116.8(16) . . ?
C7D C12D O1D 113.5(14) . . ?
C11D C12D O1D 122.4(15) . . ?
C11D C12D C7D 123.1(17) . . ?
O1A C13A O2A 112.5(10) . . ?
O1A C13A H13A 109.1 . . ?
O1A C13A H13B 109.2 . . ?
O2A C13A H13A 109.1 . . ?
O2A C13A H13B 109.0 . . ?
H13A C13A H13B 107.8 . . ?
O1B C13B H13C 110.4 . . ?
O1B C13B H13D 110.3 . . ?
O2B C13B O1B 107.0(12) . . ?
O2B C13B H13C 110.3 . . ?
O2B C13B H13D 110.3 . . ?
H13C C13B H13D 108.6 . . ?
O1C C13C O2C 110.2(9) . . ?
O1C C13C H13E 109.4 . . ?
O1C C13C H13F 109.6 . . ?
O2C C13C H13E 109.7 . . ?
O2C C13C H13F 109.7 . . ?
H13E C13C H13F 108.1 . . ?
O1D C13D H13G 107.9 . . ?
O1D C13D H13H 107.9 . . ?
O2D C13D O1D 117.5(14) . . ?
O2D C13D H13G 107.9 . . ?
O2D C13D H13H 108.0 . . ?
H13G C13D H13H 107.2 . . ?
C9B C14A C11A 108.1(10) . . ?
C9B C14A H14A 106.5 . . ?
C9B C14A C15A 112.3(16) . . ?
C11A C14A H14A 106.6 . . ?
C11A C14A C15A 116.1(17) . . ?
C15A C14A H14A 106.6 . . ?
C9C C14B C11B 106.5(12) . . ?
C9C C14B H14B 106.4 . . ?
C11B C14B H14B 106.4 . . ?
C15B C14B C9C 115.8(16) . . ?
C15B C14B C11B 114.9(15) . . ?
C15B C14B H14B 106.3 . . ?
C9D C14C C11C 108.2(9) . . ?
C9D C14C H14C 107.5 . . ?
C9D C14C C15C 112.3(18) . . ?
C11C C14C H14C 107.5 . . ?
C11C C14C C15C 113.7(16) . . ?
C15C C14C H14C 107.4 . . ?
C9A C14D C11D 108.0(14) . . ?
C9A C14D H14D 108.2 . . ?
C9A C14D C15D 109.7(15) . . ?
C11D C14D H14D 108.3 . . ?
C11D C14D C15D 114.2(15) . . ?
C15D C14D H14D 108.3 . . ?
C14A C15A H15A 109.2 . . ?
C14A C15A H15B 109.2 . . ?
H15A C15A H15B 107.9 . . ?
C16A C15A C14A 112.0(16) . . ?
C16A C15A H15A 109.2 . . ?
C16A C15A H15B 109.2 . . ?
C14B C15B H15C 108.7 . . ?
C14B C15B H15D 108.9 . . ?
C14B C15B C16B 113.7(14) . . ?
H15C C15B H15D 107.7 . . ?
C16B C15B H15C 108.6 . . ?
C16B C15B H15D 109.1 . . ?
C14C C15C H15E 108.9 . . ?
C14C C15C H15F 108.7 . . ?
H15E C15C H15F 107.7 . . ?
C16C C15C C14C 113.6(16) . . ?
C16C C15C H15E 108.9 . . ?
C16C C15C H15F 108.8 . . ?
C14D C15D H15G 109.1 . . ?
C14D C15D H15H 108.9 . . ?
H15G C15D H15H 107.8 . . ?
C16D C15D C14D 112.9(17) . . ?
C16D C15D H15G 109.3 . . ?
C16D C15D H15H 108.7 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
C15A C16A C17A 110.5(16) . . ?
H16A C16A H16B 108.1 . . ?
C17A C16A H16A 109.7 . . ?
C17A C16A H16B 109.5 . . ?
C15B C16B H16C 109.3 . . ?
C15B C16B H16D 109.8 . . ?
C15B C16B C17B 110.5(16) . . ?
H16C C16B H16D 108.1 . . ?
C17B C16B H16C 109.5 . . ?
C17B C16B H16D 109.5 . . ?
C15C C16C H16E 107.1 . . ?
C15C C16C H16F 107.2 . . ?
C15C C16C C17C 121.0(18) . . ?
H16E C16C H16F 106.8 . . ?
C17C C16C H16E 107.1 . . ?
C17C C16C H16F 107.0 . . ?
C15D C16D H16G 107.5 . . ?
C15D C16D H16H 108.1 . . ?
C15D C16D C17D 118.1(17) . . ?
H16G C16D H16H 107.2 . . ?
C17D C16D H16G 107.8 . . ?
C17D C16D H16H 107.8 . . ?
C16A C17A H17A 106.9 . . ?
C16A C17A H17B 106.8 . . ?
H17A C17A H17B 106.7 . . ?
C18A C17A C16A 121.7(17) . . ?
C18A C17A H17A 107.0 . . ?
C18A C17A H17B 106.9 . . ?
C16B C17B H17C 107.2 . . ?
C16B C17B H17D 107.2 . . ?
H17C C17B H17D 106.8 . . ?
C18B C17B C16B 120.5(15) . . ?
C18B C17B H17C 107.0 . . ?
C18B C17B H17D 107.4 . . ?
C16C C17C H17E 108.1 . . ?
C16C C17C H17F 108.1 . . ?
C16C C17C C18C 116.8(16) . . ?
H17E C17C H17F 107.3 . . ?
C18C C17C H17E 108.1 . . ?
C18C C17C H17F 108.0 . . ?
C16D C17D H17G 108.4 . . ?
C16D C17D H17H 108.3 . . ?
H17G C17D H17H 107.4 . . ?
C18D C17D C16D 115.8(16) . . ?
C18D C17D H17G 108.2 . . ?
C18D C17D H17H 108.4 . . ?
C17A C18A H18A 109.6 . . ?
C17A C18A H18B 109.8 . . ?
C17A C18A C19A 109.8(16) . . ?
H18A C18A H18B 108.2 . . ?
C19A C18A H18A 109.7 . . ?
C19A C18A H18B 109.7 . . ?
C17B C18B H18C 109.4 . . ?
C17B C18B H18D 109.0 . . ?
C17B C18B C19B 112.1(15) . . ?
H18C C18B H18D 107.9 . . ?
C19B C18B H18C 109.3 . . ?
C19B C18B H18D 108.9 . . ?
C17C C18C H18E 109.0 . . ?
C17C C18C H18F 108.8 . . ?
C17C C18C C19C 113.6(17) . . ?
H18E C18C H18F 107.7 . . ?
C19C C18C H18E 108.8 . . ?
C19C C18C H18F 108.9 . . ?
C17D C18D H18G 110.1 . . ?
C17D C18D H18H 109.9 . . ?
C17D C18D C19D 108.1(15) . . ?
H18G C18D H18H 108.4 . . ?
C19D C18D H18G 110.1 . . ?
C19D C18D H18H 110.1 . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
C18A C19A H19C 109.4 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.7 . . ?
C18B C19B H19F 109.3 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C18C C19C H19G 109.5 . . ?
C18C C19C H19H 109.6 . . ?
C18C C19C H19I 109.4 . . ?
H19G C19C H19H 109.4 . . ?
H19G C19C H19I 109.4 . . ?
H19H C19C H19I 109.4 . . ?
C18D C19D H19J 109.6 . . ?
C18D C19D H19K 109.4 . . ?
C18D C19D H19L 109.4 . . ?
H19J C19D H19K 109.5 . . ?
H19J C19D H19L 109.5 . . ?
H19K C19D H19L 109.5 . . ?
N1S C1S C2S 162(3) . . ?
C1S C2S H2SA 109.4 . . ?
C1S C2S H2SB 109.4 . . ?
C1S C2S H2SC 109.6 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C101 N100 C105 95(3) . . ?
C101 N100 C109 100(3) . . ?
C101 N100 C113 108.5(16) . . ?
C105 N100 C113 134(3) . . ?
C109 N100 C105 107.1(17) . . ?
C109 N100 C113 107(3) . . ?
N100 C101 H10E 106.8 . . ?
N100 C101 H10F 108.7 . . ?
H10E C101 H10F 106.9 . . ?
C102 C101 N100 119(3) . . ?
C102 C101 H10E 106.8 . . ?
C102 C101 H10F 108.4 . . ?
C101 C102 H10G 107.0 . . ?
C101 C102 H10H 108.5 . . ?
H10G C102 H10H 107.0 . . ?
C103 C102 C101 119(3) . . ?
C103 C102 H10G 107.7 . . ?
C103 C102 H10H 107.1 . . ?
C102 C103 H10I 108.3 . . ?
C102 C103 H10J 108.8 . . ?
C102 C103 C104 115(3) . . ?
H10I C103 H10J 107.6 . . ?
C104 C103 H10I 108.4 . . ?
C104 C103 H10J 109.0 . . ?
C103 C104 H10K 109.9 . . ?
C103 C104 H10L 109.6 . . ?
C103 C104 H10M 109.3 . . ?
H10K C104 H10L 109.3 . . ?
H10K C104 H10M 109.3 . . ?
H10L C104 H10M 109.4 . . ?
N100 C105 H10N 94.9 . . ?
N100 C105 H10O 94.7 . . ?
H10N C105 H10O 103.1 . . ?
C106 C105 N100 165(3) . . ?
C106 C105 H10N 94.8 . . ?
C106 C105 H10O 94.4 . . ?
C105 C106 H10P 108.0 . . ?
C105 C106 H10Q 108.8 . . ?
C105 C106 C107 116.3(14) . . ?
H10P C106 H10Q 107.4 . . ?
C107 C106 H10P 107.8 . . ?
C107 C106 H10Q 108.3 . . ?
C106 C107 H10R 109.3 . . ?
C106 C107 H10S 110.0 . . ?
C106 C107 C108 109.7(18) . . ?
H10R C107 H10S 108.2 . . ?
C108 C107 H10R 109.2 . . ?
C108 C107 H10S 110.4 . . ?
C107 C108 H10T 114.7 . . ?
C107 C108 H10U 113.3 . . ?
C107 C108 H10V 114.5 . . ?
H10T C108 H10U 104.2 . . ?
H10T C108 H10V 104.3 . . ?
H10U C108 H10V 104.7 . . ?
N100 C109 H10W 102.2 . . ?
N100 C109 H10X 100.8 . . ?
H10W C109 H10X 104.7 . . ?
C110 C109 N100 142(3) . . ?
C110 C109 H10W 102.3 . . ?
C110 C109 H10X 100.9 . . ?
C109 C110 H11A 107.6 . . ?
C109 C110 H11B 109.2 . . ?
C109 C110 C111 114.4(14) . . ?
H11A C110 H11B 107.6 . . ?
C111 C110 H11A 109.2 . . ?
C111 C110 H11B 108.7 . . ?
C110 C111 H11C 108.3 . . ?
C110 C111 H11D 109.3 . . ?
H11C C111 H11D 107.7 . . ?
C112 C111 C110 113.6(13) . . ?
C112 C111 H11C 108.7 . . ?
C112 C111 H11D 109.1 . . ?
C111 C112 H11E 109.4 . . ?
C111 C112 H11F 109.3 . . ?
C111 C112 H11G 109.7 . . ?
H11E C112 H11F 109.5 . . ?
H11E C112 H11G 109.5 . . ?
H11F C112 H11G 109.5 . . ?
N100 C113 H11H 108.8 . . ?
N100 C113 H11I 109.1 . . ?
H11H C113 H11I 107.9 . . ?
C114 C113 N100 112(3) . . ?
C114 C113 H11H 109.3 . . ?
C114 C113 H11I 109.2 . . ?
C113 C114 H11J 108.6 . . ?
C113 C114 H11K 108.5 . . ?
C113 C114 C115 115.3(19) . . ?
H11J C114 H11K 107.5 . . ?
C115 C114 H11J 108.6 . . ?
C115 C114 H11K 108.0 . . ?
C114 C115 H11L 109.8 . . ?
C114 C115 H11M 109.2 . . ?
C114 C115 C116 111.2(13) . . ?
H11L C115 H11M 108.0 . . ?
C116 C115 H11L 109.9 . . ?
C116 C115 H11M 108.7 . . ?
C115 C116 H11N 108.8 . . ?
C115 C116 H11O 109.9 . . ?
C115 C116 H11P 109.8 . . ?
H11N C116 H11O 109.4 . . ?
H11N C116 H11P 109.5 . . ?
H11O C116 H11P 109.5 . . ?
C201 N200 C213 109.3(11) . . ?
C205 N200 C201 110.2(10) . . ?
C205 N200 C209 107.4(15) . . ?
C205 N200 C213 110.0(11) . . ?
C209 N200 C201 110.3(15) . . ?
C209 N200 C213 109.6(11) . . ?
N200 C201 H20A 107.8 . . ?
N200 C201 H20B 107.8 . . ?
H20A C201 H20B 107.1 . . ?
C202 C201 N200 118.2(19) . . ?
C202 C201 H20A 107.8 . . ?
C202 C201 H20B 107.7 . . ?
C201 C202 H20C 108.6 . . ?
C201 C202 H20D 108.6 . . ?
H20C C202 H20D 107.6 . . ?
C203 C202 C201 114.7(14) . . ?
C203 C202 H20C 108.5 . . ?
C203 C202 H20D 108.7 . . ?
C202 C203 H20E 109.0 . . ?
C202 C203 H20F 108.9 . . ?
C202 C203 C204 113.3(14) . . ?
H20E C203 H20F 107.7 . . ?
C204 C203 H20E 109.0 . . ?
C204 C203 H20F 108.7 . . ?
C203 C204 H20G 120.9 . . ?
C203 C204 H20H 120.6 . . ?
C203 C204 H20I 120.5 . . ?
H20G C204 H20H 96.3 . . ?
H20G C204 H20I 96.2 . . ?
H20H C204 H20I 96.4 . . ?
N200 C205 H20J 108.5 . . ?
N200 C205 H20K 109.0 . . ?
H20J C205 H20K 107.6 . . ?
C206 C205 N200 114.3(19) . . ?
C206 C205 H20J 108.3 . . ?
C206 C205 H20K 108.9 . . ?
C205 C206 H20L 108.9 . . ?
C205 C206 H20M 109.4 . . ?
H20L C206 H20M 107.8 . . ?
C207 C206 C205 112.8(14) . . ?
C207 C206 H20L 108.7 . . ?
C207 C206 H20M 109.1 . . ?
C206 C207 H20N 108.8 . . ?
C206 C207 H20O 109.3 . . ?
C206 C207 C208 112.8(13) . . ?
H20N C207 H20O 107.8 . . ?
C208 C207 H20N 108.3 . . ?
C208 C207 H20O 109.7 . . ?
C207 C208 H20P 114.0 . . ?
C207 C208 H20Q 114.2 . . ?
C207 C208 H20R 112.6 . . ?
H20P C208 H20Q 104.9 . . ?
H20P C208 H20R 105.4 . . ?
H20Q C208 H20R 104.8 . . ?
N200 C209 H20S 108.4 . . ?
N200 C209 H20T 108.5 . . ?
H20S C209 H20T 107.5 . . ?
C210 C209 N200 115.2(19) . . ?
C210 C209 H20S 108.5 . . ?
C210 C209 H20T 108.5 . . ?
C209 C210 H21A 108.9 . . ?
C209 C210 H21B 109.0 . . ?
H21A C210 H21B 107.7 . . ?
C211 C210 C209 113.4(14) . . ?
C211 C210 H21A 108.9 . . ?
C211 C210 H21B 108.9 . . ?
C210 C211 H21C 108.8 . . ?
C210 C211 H21D 109.0 . . ?
C210 C211 C212 113.4(14) . . ?
H21C C211 H21D 107.7 . . ?
C212 C211 H21C 108.7 . . ?
C212 C211 H21D 109.1 . . ?
C211 C212 H21E 111.5 . . ?
C211 C212 H21F 111.3 . . ?
C211 C212 H21G 111.7 . . ?
H21E C212 H21F 107.4 . . ?
H21E C212 H21G 107.4 . . ?
H21F C212 H21G 107.5 . . ?
N200 C213 H21H 103.7 . . ?
N200 C213 H21I 103.4 . . ?
H21H C213 H21I 105.4 . . ?
C214 C213 N200 134(3) . . ?
C214 C213 H21H 103.8 . . ?
C214 C213 H21I 103.8 . . ?
C213 C214 H21J 109.2 . . ?
C213 C214 H21K 109.3 . . ?
C213 C214 C215 111.9(14) . . ?
H21J C214 H21K 107.9 . . ?
C215 C214 H21J 108.8 . . ?
C215 C214 H21K 109.7 . . ?
C214 C215 H21L 109.0 . . ?
C214 C215 H21M 109.2 . . ?
C214 C215 C216 111.4(13) . . ?
H21L C215 H21M 108.0 . . ?
C216 C215 H21L 110.4 . . ?
C216 C215 H21M 108.9 . . ?
C215 C216 H21N 122.2 . . ?
C215 C216 H21O 121.5 . . ?
C215 C216 H21P 124.0 . . ?
H21N C216 H21O 94.2 . . ?
H21N C216 H21P 92.9 . . ?
H21O C216 H21P 94.0 . . ?
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 1.44(3) . ?
S1 O2 1.42(2) . ?
S1 O3 1.40(3) . ?
S1 C1 1.777(19) . ?
C1 H1E 0.9801 . ?
C1 H1F 0.9801 . ?
C1 H1G 0.9801 . ?
S1X O1X 1.55(7) . ?
S1X O2X 1.36(5) . ?
S1X O3X 1.49(7) . ?
S1X C1X 1.70(4) . ?
C1X H1XA 1.0947 . ?
C1X H1XB 0.9445 . ?
C1X H1XC 0.9088 . ?
F1A C2A 1.393(16) . ?
F1B C2B 1.315(15) . ?
F1C C2C 1.393(15) . ?
F1D C2D 1.252(15) . ?
F2A C3A 1.362(14) . ?
F2B C3B 1.332(14) . ?
F2C C3C 1.366(14) . ?
F2D C3D 1.299(14) . ?
F3A C4A 1.325(16) . ?
F3B C4B 1.334(15) . ?
F3C C4C 1.374(15) . ?
F3D C4D 1.358(16) . ?
F4A C5A 1.290(17) . ?
F4B C5B 1.291(16) . ?
F4C C5C 1.277(15) . ?
F4D C5D 1.406(14) . ?
O1A C12A 1.39(2) . ?
O1A C13A 1.37(2) . ?
O1B C12B 1.43(2) . ?
O1B C13B 1.51(2) . ?
O1C C12C 1.48(2) . ?
O1C C13C 1.37(2) . ?
O1D C12D 1.46(2) . ?
O1D C13D 1.40(2) . ?
O2A C8B 1.44(2) . ?
O2A C13A 1.46(2) . ?
O2B C8C 1.33(2) . ?
O2B C13B 1.450(19) . ?
O2C C8D 1.33(2) . ?
O2C C13C 1.49(2) . ?
O2D C8A 1.36(2) . ?
O2D C13D 1.39(2) . ?
C6A C1A 1.3900 . ?
C6A C5A 1.3900 . ?
C6A C7A 1.545(18) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.3900 . ?
C2A C3A 1.3900 . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C6B C1B 1.3900 . ?
C6B C5B 1.3900 . ?
C6B C7B 1.477(19) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.3900 . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C4B C5B 1.3900 . ?
C6C C5C 1.3900 . ?
C6C C1C 1.3900 . ?
C6C C7C 1.43(2) . ?
C5C C4C 1.3900 . ?
C4C C3C 1.3900 . ?
C3C C2C 1.3900 . ?
C2C C1C 1.3900 . ?
C1C H1C 0.9500 . ?
C6D C5D 1.3900 . ?
C6D C1D 1.3900 . ?
C6D C7D 1.545(18) . ?
C5D C4D 1.3900 . ?
C4D C3D 1.3900 . ?
C3D C2D 1.3900 . ?
C2D C1D 1.3900 . ?
C1D H1D 0.9500 . ?
C7A C8A 1.39(2) . ?
C7A C12A 1.39(3) . ?
C7B C8B 1.44(2) . ?
C7B C12B 1.31(2) . ?
C7C C8C 1.41(2) . ?
C7C C12C 1.36(2) . ?
C7D C8D 1.45(2) . ?
C7D C12D 1.35(2) . ?
C8A C9A 1.42(2) . ?
C8B C9B 1.38(2) . ?
C8C C9C 1.48(2) . ?
C8D C9D 1.40(2) . ?
C9A C10A 1.38(3) . ?
C9A C14D 1.53(2) . ?
C9B C10B 1.35(2) . ?
C9B C14A 1.49(2) . ?
C9C C10C 1.38(2) . ?
C9C C14B 1.53(2) . ?
C9D C10D 1.41(2) . ?
C9D C14C 1.51(3) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.43(2) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.33(2) . ?
C10C H10C 0.9500 . ?
C10C C11C 1.41(2) . ?
C10D H10D 0.9500 . ?
C10D C11D 1.37(2) . ?
C11A C12A 1.41(2) . ?
C11A C14A 1.53(3) . ?
C11B C12B 1.41(2) . ?
C11B C14B 1.59(2) . ?
C11C C12C 1.37(2) . ?
C11C C14C 1.52(3) . ?
C11D C12D 1.35(2) . ?
C11D C14D 1.54(2) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C13C H13E 0.9900 . ?
C13C H13F 0.9900 . ?
C13D H13G 0.9900 . ?
C13D H13H 0.9900 . ?
C14A H14A 1.0000 . ?
C14A C15A 1.54(2) . ?
C14B H14B 1.0000 . ?
C14B C15B 1.48(2) . ?
C14C H14C 1.0000 . ?
C14C C15C 1.56(2) . ?
C14D H14D 1.0000 . ?
C14D C15D 1.54(3) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.495(12) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C15B C16B 1.499(12) . ?
C15C H15E 0.9900 . ?
C15C H15F 0.9900 . ?
C15C C16C 1.495(12) . ?
C15D H15G 0.9900 . ?
C15D H15H 0.9900 . ?
C15D C16D 1.519(12) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.510(12) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C16B C17B 1.514(12) . ?
C16C H16E 0.9900 . ?
C16C H16F 0.9900 . ?
C16C C17C 1.497(12) . ?
C16D H16G 0.9900 . ?
C16D H16H 0.9900 . ?
C16D C17D 1.526(12) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.497(12) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C17B C18B 1.486(12) . ?
C17C H17E 0.9900 . ?
C17C H17F 0.9900 . ?
C17C C18C 1.509(12) . ?
C17D H17G 0.9900 . ?
C17D H17H 0.9900 . ?
C17D C18D 1.508(12) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.508(12) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C18B C19B 1.521(12) . ?
C18C H18E 0.9900 . ?
C18C H18F 0.9900 . ?
C18C C19C 1.519(12) . ?
C18D H18G 0.9900 . ?
C18D H18H 0.9900 . ?
C18D C19D 1.530(12) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C19C H19G 0.9803 . ?
C19C H19H 0.9803 . ?
C19C H19I 0.9803 . ?
C19D H19J 0.9800 . ?
C19D H19K 0.9800 . ?
C19D H19L 0.9800 . ?
N1S C1S 1.145(19) . ?
C1S C2S 1.42(2) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
N100 C101 1.512(13) . ?
N100 C105 1.523(13) . ?
N100 C109 1.519(13) . ?
N100 C113 1.529(13) . ?
C101 H10E 0.9900 . ?
C101 H10F 0.9900 . ?
C101 C102 1.503(13) . ?
C102 H10G 0.9900 . ?
C102 H10H 0.9900 . ?
C102 C103 1.492(13) . ?
C103 H10I 0.9900 . ?
C103 H10J 0.9900 . ?
C103 C104 1.504(13) . ?
C104 H10K 0.9814 . ?
C104 H10L 0.9814 . ?
C104 H10M 0.9813 . ?
C105 H10N 0.9900 . ?
C105 H10O 0.9900 . ?
C105 C106 1.479(13) . ?
C106 H10P 0.9900 . ?
C106 H10Q 0.9900 . ?
C106 C107 1.498(13) . ?
C107 H10R 0.9900 . ?
C107 H10S 0.9900 . ?
C107 C108 1.508(13) . ?
C108 H10T 1.0289 . ?
C108 H10U 1.0234 . ?
C108 H10V 1.0281 . ?
C109 H10W 0.9900 . ?
C109 H10X 0.9900 . ?
C109 C110 1.488(13) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 C111 1.498(13) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C111 C112 1.493(13) . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C112 H11G 0.9800 . ?
C113 H11H 0.9900 . ?
C113 H11I 0.9900 . ?
C113 C114 1.481(13) . ?
C114 H11J 0.9900 . ?
C114 H11K 0.9900 . ?
C114 C115 1.508(13) . ?
C115 H11L 0.9900 . ?
C115 H11M 0.9900 . ?
C115 C116 1.514(13) . ?
C116 H11N 0.9801 . ?
C116 H11O 0.9802 . ?
C116 H11P 0.9802 . ?
N200 C201 1.520(12) . ?
N200 C205 1.519(12) . ?
N200 C209 1.519(12) . ?
N200 C213 1.525(12) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C201 C202 1.495(13) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C202 C203 1.493(13) . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C203 C204 1.496(13) . ?
C204 H20G 1.0928 . ?
C204 H20H 1.0902 . ?
C204 H20I 1.0896 . ?
C205 H20J 0.9900 . ?
C205 H20K 0.9900 . ?
C205 C206 1.501(13) . ?
C206 H20L 0.9900 . ?
C206 H20M 0.9900 . ?
C206 C207 1.496(13) . ?
C207 H20N 0.9900 . ?
C207 H20O 0.9900 . ?
C207 C208 1.503(13) . ?
C208 H20P 1.0227 . ?
C208 H20Q 1.0236 . ?
C208 H20R 1.0178 . ?
C209 H20S 0.9900 . ?
C209 H20T 0.9900 . ?
C209 C210 1.500(13) . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C210 C211 1.499(13) . ?
C211 H21C 0.9900 . ?
C211 H21D 0.9900 . ?
C211 C212 1.502(13) . ?
C212 H21E 1.0000 . ?
C212 H21F 0.9995 . ?
C212 H21G 1.0003 . ?
C213 H21H 0.9900 . ?
C213 H21I 0.9900 . ?
C213 C214 1.497(13) . ?
C214 H21J 0.9900 . ?
C214 H21K 0.9900 . ?
C214 C215 1.506(13) . ?
C215 H21L 0.9900 . ?
C215 H21M 0.9900 . ?
C215 C216 1.509(13) . ?
C216 H21N 1.1074 . ?
C216 H21O 1.1017 . ?
C216 H21P 1.1234 . ?
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 -1.2(17) . . . . ?
F1A C2A C3A C4A -175.3(15) . . . . ?
F1B C2B C3B F2B 1.8(17) . . . . ?
F1B C2B C3B C4B -175.8(17) . . . . ?
F1C C2C C1C C6C -177.7(15) . . . . ?
F1D C2D C1D C6D -176.5(16) . . . . ?
F2A C3A C4A F3A 9.5(15) . . . . ?
F2A C3A C4A C5A -174.6(13) . . . . ?
F2B C3B C4B F3B 3.7(17) . . . . ?
F2B C3B C4B C5B -177.4(16) . . . . ?
F2C C3C C2C F1C -3.4(16) . . . . ?
F2C C3C C2C C1C 178.9(15) . . . . ?
F2D C3D C2D F1D -7.3(17) . . . . ?
F2D C3D C2D C1D 176.0(16) . . . . ?
F3A C4A C5A F4A -0.7(17) . . . . ?
F3A C4A C5A C6A 175.8(14) . . . . ?
F3B C4B C5B F4B -2.0(17) . . . . ?
F3B C4B C5B C6B 178.8(15) . . . . ?
F3C C4C C3C F2C -15.5(15) . . . . ?
F3C C4C C3C C2C 163.4(13) . . . . ?
F3D C4D C3D F2D -9.1(16) . . . . ?
F3D C4D C3D C2D 167.1(14) . . . . ?
F4C C5C C4C F3C 7.7(16) . . . . ?
F4C C5C C4C C3C 169.8(15) . . . . ?
F4D C5D C4D F3D 13.3(16) . . . . ?
F4D C5D C4D C3D -178.3(14) . . . . ?
O2A C8B C9B C10B -173.9(14) . . . . ?
O2A C8B C9B C14A 14(2) . . . . ?
O2B C8C C9C C10C -179.5(14) . . . . ?
O2B C8C C9C C14B -5(2) . . . . ?
O2C C8D C9D C10D -175.4(14) . . . . ?
O2C C8D C9D C14C 7(2) . . . . ?
O2D C8A C9A C10A -177.6(14) . . . . ?
O2D C8A C9A C14D 6(2) . . . . ?
C6A C1A C2A F1A 175.6(14) . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
C6A C7A C8A O2D -11(2) . . . . ?
C6A C7A C8A C9A -179.5(14) . . . . ?
C6A C7A C12A O1A 5(2) . . . . ?
C6A C7A C12A C11A -176.8(14) . . . . ?
C1A C6A C5A F4A 176.5(16) . . . . ?
C1A C6A C5A C4A 0.0 . . . . ?
C1A C6A C7A C8A -67.2(19) . . . . ?
C1A C6A C7A C12A 105.1(15) . . . . ?
C1A C2A C3A F2A 174.2(14) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C3A C4A F3A -175.9(14) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A F4A -176.5(16) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C5A C6A C1A C2A 0.0 . . . . ?
C5A C6A C7A C8A 115.2(14) . . . . ?
C5A C6A C7A C12A -72.6(17) . . . . ?
C6B C1B C2B F1B 175.5(17) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
C6B C7B C8B O2A -2(2) . . . . ?
C6B C7B C8B C9B -177.5(16) . . . . ?
C6B C7B C12B O1B -1(3) . . . . ?
C6B C7B C12B C11B 178.9(15) . . . . ?
C1B C6B C5B F4B -179.1(18) . . . . ?
C1B C6B C5B C4B 0.0 . . . . ?
C1B C6B C7B C8B -107.7(16) . . . . ?
C1B C6B C7B C12B 77(2) . . . . ?
C1B C2B C3B F2B 177.6(15) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C3B C4B F3B -178.9(15) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B F4B 179.2(17) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C5B C6B C1B C2B 0.0 . . . . ?
C5B C6B C7B C8B 67.4(19) . . . . ?
C5B C6B C7B C12B -107.7(17) . . . . ?
C6C C5C C4C F3C -162.1(14) . . . . ?
C6C C5C C4C C3C 0.0 . . . . ?
C6C C7C C8C O2B -2(2) . . . . ?
C6C C7C C8C C9C 175.6(14) . . . . ?
C6C C7C C12C O1C 5(2) . . . . ?
C6C C7C C12C C11C -179.2(16) . . . . ?
C5C C6C C1C C2C 0.0 . . . . ?
C5C C6C C7C C8C 106.1(14) . . . . ?
C5C C6C C7C C12C -79.8(18) . . . . ?
C5C C4C C3C F2C -178.8(15) . . . . ?
C5C C4C C3C C2C 0.0 . . . . ?
C4C C3C C2C F1C 177.7(14) . . . . ?
C4C C3C C2C C1C 0.0 . . . . ?
C3C C2C C1C C6C 0.0 . . . . ?
C1C C6C C5C F4C -169.1(16) . . . . ?
C1C C6C C5C C4C 0.0 . . . . ?
C1C C6C C7C C8C -74.6(19) . . . . ?
C1C C6C C7C C12C 99.5(17) . . . . ?
C6D C5D C4D F3D -168.4(13) . . . . ?
C6D C5D C4D C3D 0.0 . . . . ?
C6D C7D C8D O2C 2(2) . . . . ?
C6D C7D C8D C9D -176.1(14) . . . . ?
C6D C7D C12D O1D 2(2) . . . . ?
C6D C7D C12D C11D 170.9(15) . . . . ?
C5D C6D C1D C2D 0.0 . . . . ?
C5D C6D C7D C8D 68.1(16) . . . . ?
C5D C6D C7D C12D -107.0(16) . . . . ?
C5D C4D C3D F2D -176.2(15) . . . . ?
C5D C4D C3D C2D 0.0 . . . . ?
C4D C3D C2D F1D 176.7(15) . . . . ?
C4D C3D C2D C1D 0.0 . . . . ?
C3D C2D C1D C6D 0.0 . . . . ?
C1D C6D C5D F4D 178.4(14) . . . . ?
C1D C6D C5D C4D 0.0 . . . . ?
C1D C6D C7D C8D -109.9(13) . . . . ?
C1D C6D C7D C12D 75.1(18) . . . . ?
C7A C6A C1A C2A -177.7(14) . . . . ?
C7A C6A C5A F4A -5.8(16) . . . . ?
C7A C6A C5A C4A 177.7(13) . . . . ?
C7A C8A C9A C10A -9(2) . . . . ?
C7A C8A C9A C14D 174.6(15) . . . . ?
C7B C6B C1B C2B 175.0(16) . . . . ?
C7B C6B C5B F4B 5.8(18) . . . . ?
C7B C6B C5B C4B -175.2(15) . . . . ?
C7B C8B C9B C10B 1(2) . . . . ?
C7B C8B C9B C14A -171.1(16) . . . . ?
C7C C6C C5C F4C 10.2(16) . . . . ?
C7C C6C C5C C4C 179.3(14) . . . . ?
C7C C6C C1C C2C -179.2(16) . . . . ?
C7C C8C C9C C10C 3(2) . . . . ?
C7C C8C C9C C14B 177.4(13) . . . . ?
C7D C6D C5D F4D 0.5(15) . . . . ?
C7D C6D C5D C4D -177.9(14) . . . . ?
C7D C6D C1D C2D 178.0(13) . . . . ?
C7D C8D C9D C10D 3(2) . . . . ?
C7D C8D C9D C14C -174.6(15) . . . . ?
C8A O2D C13D O1D 93.0(17) . . . . ?
C8A C7A C12A O1A 176.8(15) . . . . ?
C8A C7A C12A C11A -5(3) . . . . ?
C8A C9A C10A C11A 6(2) . . . . ?
C8A C9A C14D C11D 87.3(18) . . . . ?
C8A C9A C14D C15D -147.7(17) . . . . ?
C8B O2A C13A O1A 89.6(15) . . . . ?
C8B C7B C12B O1B -176.5(14) . . . . ?
C8B C7B C12B C11B 4(3) . . . . ?
C8B C9B C10B C11B -2(3) . . . . ?
C8B C9B C14A C11A 79.6(18) . . . . ?
C8B C9B C14A C15A -151.0(17) . . . . ?
C8C O2B C13B O1B 101.4(17) . . . . ?
C8C C7C C12C O1C 179.8(13) . . . . ?
C8C C7C C12C C11C -5(3) . . . . ?
C8C C9C C10C C11C -4(2) . . . . ?
C8C C9C C14B C11B 88.5(18) . . . . ?
C8C C9C C14B C15B -142.4(16) . . . . ?
C8D O2C C13C O1C 92.4(14) . . . . ?
C8D C7D C12D O1D -173.3(13) . . . . ?
C8D C7D C12D C11D -4(3) . . . . ?
C8D C9D C10D C11D -1(3) . . . . ?
C8D C9D C14C C11C 84.7(17) . . . . ?
C8D C9D C14C C15C -149.0(16) . . . . ?
C9A C10A C11A C12A -2(2) . . . . ?
C9A C10A C11A C14A 179.2(14) . . . . ?
C9A C14D C15D C16D 173.6(19) . . . . ?
C9B C10B C11B C12B 4(3) . . . . ?
C9B C10B C11B C14B -178.8(17) . . . . ?
C9B C14A C15A C16A 167.8(18) . . . . ?
C9C C10C C11C C12C 0(2) . . . . ?
C9C C10C C11C C14C -174.1(15) . . . . ?
C9C C14B C15B C16B 69(3) . . . . ?
C9D C10D C11D C12D -4(3) . . . . ?
C9D C10D C11D C14D -176.8(16) . . . . ?
C9D C14C C15C C16C 72(3) . . . . ?
C10A C9A C14D C11D -88.7(19) . . . . ?
C10A C9A C14D C15D 36(2) . . . . ?
C10A C11A C12A O1A 179.5(15) . . . . ?
C10A C11A C12A C7A 1(2) . . . . ?
C10A C11A C14A C9B 93.1(16) . . . . ?
C10A C11A C14A C15A -34(2) . . . . ?
C10B C9B C14A C11A -91.2(18) . . . . ?
C10B C9B C14A C15A 38(3) . . . . ?
C10B C11B C12B O1B 175.7(14) . . . . ?
C10B C11B C12B C7B -4(3) . . . . ?
C10B C11B C14B C9C 97.0(19) . . . . ?
C10B C11B C14B C15B -33(2) . . . . ?
C10C C9C C14B C11B -97.2(17) . . . . ?
C10C C9C C14B C15B 32(2) . . . . ?
C10C C11C C12C O1C 179.5(14) . . . . ?
C10C C11C C12C C7C 4(3) . . . . ?
C10C C11C C14C C9D 90.0(17) . . . . ?
C10C C11C C14C C15C -35(2) . . . . ?
C10D C9D C14C C11C -92.6(18) . . . . ?
C10D C9D C14C C15C 34(2) . . . . ?
C10D C11D C12D O1D 174.6(14) . . . . ?
C10D C11D C12D C7D 6(3) . . . . ?
C10D C11D C14D C9A 88.1(19) . . . . ?
C10D C11D C14D C15D -34(2) . . . . ?
C11A C14A C15A C16A -67(2) . . . . ?
C11B C14B C15B C16B -165.9(19) . . . . ?
C11C C14C C15C C16C -165(2) . . . . ?
C11D C14D C15D C16D -65(3) . . . . ?
C12A O1A C13A O2A -93.4(16) . . . . ?
C12A C7A C8A O2D 177.7(15) . . . . ?
C12A C7A C8A C9A 9(3) . . . . ?
C12A C11A C14A C9B -86.1(16) . . . . ?
C12A C11A C14A C15A 146.7(15) . . . . ?
C12B O1B C13B O2B -96.1(16) . . . . ?
C12B C7B C8B O2A 173.3(15) . . . . ?
C12B C7B C8B C9B -2(3) . . . . ?
C12B C11B C14B C9C -85.6(19) . . . . ?
C12B C11B C14B C15B 144.8(19) . . . . ?
C12C O1C C13C O2C -93.7(15) . . . . ?
C12C C7C C8C O2B -176.4(14) . . . . ?
C12C C7C C8C C9C 1(2) . . . . ?
C12C C11C C14C C9D -84.1(18) . . . . ?
C12C C11C C14C C15C 150.4(18) . . . . ?
C12D O1D C13D O2D -89.8(17) . . . . ?
C12D C7D C8D O2C 177.5(15) . . . . ?
C12D C7D C8D C9D -1(2) . . . . ?
C12D C11D C14D C9A -84.7(19) . . . . ?
C12D C11D C14D C15D 153.0(18) . . . . ?
C13A O1A C12A C7A -100.0(18) . . . . ?
C13A O1A C12A C11A 81.6(19) . . . . ?
C13A O2A C8B C7B 98.2(17) . . . . ?
C13A O2A C8B C9B -86.2(18) . . . . ?
C13B O1B C12B C7B -98.7(18) . . . . ?
C13B O1B C12B C11B 81.2(17) . . . . ?
C13B O2B C8C C7C 94.7(19) . . . . ?
C13B O2B C8C C9C -82.8(18) . . . . ?
C13C O1C C12C C7C -98.0(17) . . . . ?
C13C O1C C12C C11C 86.1(18) . . . . ?
C13C O2C C8D C7D 98.4(16) . . . . ?
C13C O2C C8D C9D -83.3(18) . . . . ?
C13D O1D C12D C7D -107.8(16) . . . . ?
C13D O1D C12D C11D 82.8(18) . . . . ?
C13D O2D C8A C7A 110.7(17) . . . . ?
C13D O2D C8A C9A -81.2(19) . . . . ?
C14A C9B C10B C11B 169.6(18) . . . . ?
C14A C11A C12A O1A -1(2) . . . . ?
C14A C11A C12A C7A -179.9(15) . . . . ?
C14A C15A C16A C17A 175(2) . . . . ?
C14B C9C C10C C11C -178.0(14) . . . . ?
C14B C11B C12B O1B -2(2) . . . . ?
C14B C11B C12B C7B 178.1(16) . . . . ?
C14B C15B C16B C17B -179(2) . . . . ?
C14C C9D C10D C11D 176.8(16) . . . . ?
C14C C11C C12C O1C -6(2) . . . . ?
C14C C11C C12C C7C 178.8(16) . . . . ?
C14C C15C C16C C17C 172(2) . . . . ?
C14D C9A C10A C11A -178.3(15) . . . . ?
C14D C11D C12D O1D -12(2) . . . . ?
C14D C11D C12D C7D 179.5(15) . . . . ?
C14D C15D C16D C17D -174(2) . . . . ?
C15A C16A C17A C18A 57(3) . . . . ?
C15B C16B C17B C18B -163(2) . . . . ?
C15C C16C C17C C18C -53(4) . . . . ?
C15D C16D C17D C18D 165(2) . . . . ?
C16A C17A C18A C19A 177(2) . . . . ?
C16B C17B C18B C19B -180(2) . . . . ?
C16C C17C C18C C19C 169(2) . . . . ?
C16D C17D C18D C19D -177(2) . . . . ?
N100 C101 C102 C103 179(4) . . . . ?
N100 C105 C106 C107 -152(14) . . . . ?
N100 C109 C110 C111 179(5) . . . . ?
N100 C113 C114 C115 155(4) . . . . ?
C101 N100 C105 C106 65(16) . . . . ?
C101 N100 C109 C110 -78(7) . . . . ?
C101 N100 C113 C114 169(4) . . . . ?
C101 C102 C103 C104 -168(4) . . . . ?
C105 N100 C101 C102 -88(4) . . . . ?
C105 N100 C109 C110 -176(6) . . . . ?
C105 N100 C113 C114 -74(6) . . . . ?
C105 C106 C107 C108 147(4) . . . . ?
C109 N100 C101 C102 163(4) . . . . ?
C109 N100 C105 C106 167(15) . . . . ?
C109 N100 C113 C114 62(5) . . . . ?
C109 C110 C111 C112 113(5) . . . . ?
C113 N100 C101 C102 51(6) . . . . ?
C113 N100 C105 C106 -57(17) . . . . ?
C113 N100 C109 C110 35(8) . . . . ?
C113 C114 C115 C116 -119(5) . . . . ?
N200 C201 C202 C203 -125(4) . . . . ?
N200 C205 C206 C207 -115(3) . . . . ?
N200 C209 C210 C211 120(4) . . . . ?
N200 C213 C214 C215 -53(6) . . . . ?
C201 N200 C205 C206 55(3) . . . . ?
C201 N200 C209 C210 -90(4) . . . . ?
C201 N200 C213 C214 -123(5) . . . . ?
C201 C202 C203 C204 -127(5) . . . . ?
C205 N200 C201 C202 -52(4) . . . . ?
C205 N200 C209 C210 150(3) . . . . ?
C205 N200 C213 C214 -2(5) . . . . ?
C205 C206 C207 C208 46(7) . . . . ?
C209 N200 C201 C202 -171(3) . . . . ?
C209 N200 C205 C206 176(3) . . . . ?
C209 N200 C213 C214 116(5) . . . . ?
C209 C210 C211 C212 117(5) . . . . ?
C213 N200 C201 C202 69(4) . . . . ?
C213 N200 C205 C206 -65(3) . . . . ?
C213 N200 C209 C210 31(4) . . . . ?
C213 C214 C215 C216 -101(6) . . . . ?
