#------------------------------------------------------------------------------
#$Date: 2022-05-16 08:31:14 +0300 (Mon, 16 May 2022) $
#$Revision: 275434 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/62/1566207.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_1566207
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         'C76 H68 F12 O8, C2 H3 N'
_chemical_formula_sum            'C78 H71 F12 N O8'
_chemical_formula_weight         1371.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-01-02
_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                 94.928(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.7987(9)
_cell_length_b                   33.3050(13)
_cell_length_c                   21.4220(8)
_cell_measurement_reflns_used    7690
_cell_measurement_temperature    200
_cell_measurement_theta_max      35.15
_cell_measurement_theta_min      2.46
_cell_volume                     16205.8(11)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.5418
_diffrn_reflns_av_unetI/netI     0.1602
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            295972
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        62.682
_diffrn_reflns_theta_max         62.682
_diffrn_reflns_theta_min         2.653
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  0.7522
_exptl_absorpt_correction_T_min  0.6062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0836 before and 0.0679 after correction. The Ratio of minimum to maximum transmission is 0.8059. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_description       block
_exptl_crystal_F_000             5712
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.363
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         25677
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.362
_refine_ls_R_factor_all          0.3687
_refine_ls_R_factor_gt           0.2069
_refine_ls_shift/su_max          2.138
_refine_ls_shift/su_mean         0.015
_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          0.4897
_refine_ls_wR_factor_ref         0.5748
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6899
_reflns_number_total             25677
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc07041j2.cif
_cod_data_source_block           sm320g_first_a
_cod_depositor_comments
;

2022-05-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C155 H140 F24 N2 O16'
_cod_original_formula_weight         2742.68
_cod_original_formula_moiety      'C75 H66 F12 O8, C76 H68 F12 O8, 2(C2 H3 N)'
_cod_original_formula_units_Z            4
_cod_database_code               1566207
_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   0.963
_shelx_estimated_absorpt_t_min   0.948
_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. Restrained distances
 C14A-C15A = C15A-C16A = C16A-C17A = C17A-C18A = C18A-C19A = C14B-C15B = C15B-
 C16B = C16B-C17B = C17B-C18B = C14C-C15C = C15C-C16C = C16C-C17C = C17C-C18C =
 C18C-C19C = C14D-C15D = C15D-C16D = C16D-C17D = C17D-C18D = C18D-C19D = C1S-
 C2S = C3S-C4S
 1.5 with sigma of 0.01
 C14E-C15E = C15E-C16E = C16E-C17E = C17E-C18E = C18E-C19E = C15F-C16F = C16F-
 C17F = C17F-C18F = C18F-C19F = C14G-C15G = C15G-C16G = C16G-C17G = C17G-C18G =
 C18G-C19G = C14H-C15H = C15H-C16H = C16H-C17H = C17H-C18H = C18H-C19H
 1.5 with sigma of 0.01
 C11E-C14E = C9F-C14E
 1.5 with sigma of 0.01
 N1S-C1S = N2S-C3S
 1.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N1S) \\sim Ueq, Uanis(C1S) \\sim Ueq, Uanis(C2S) \\sim Ueq, Uanis(N2S)
\\sim Ueq, Uanis(C3S) \\sim Ueq, Uanis(C4S) \\sim Ueq: with sigma of 0.03 and
sigma for terminal atoms of 0.06
Uanis(C14E) = Uanis(C15E) = Uanis(C16E) = Uanis(C17E) = Uanis(C18E) =
Uanis(C19E) = Uanis(C14F) = Uanis(C15F) = Uanis(C16F) = Uanis(C17F) =
Uanis(C18F) = Uanis(C19F) = Uanis(C14G) = Uanis(C15G) = Uanis(C16G) =
Uanis(C17G) = Uanis(C18G) = Uanis(C19G) = Uanis(C14H) = Uanis(C15H) =
Uanis(C16H) = Uanis(C17H) = Uanis(C18H) = Uanis(C19H)
Uanis(C1A) = Uanis(C2A) = Uanis(C3A) = Uanis(C4A) = Uanis(C5A) = Uanis(C6A) =
Uanis(C1B) = Uanis(C2B) = Uanis(C3B) = Uanis(C4B) = Uanis(C5B) = Uanis(C6B) =
Uanis(C1C) = Uanis(C2C) = Uanis(C3C) = Uanis(C4C) = Uanis(C5C) = Uanis(C6C) =
Uanis(C1D) = Uanis(C2D) = Uanis(C3D) = Uanis(C4D) = Uanis(C5D) = Uanis(C6D)
Uanis(C7A) = Uanis(C8A) = Uanis(C9A) = Uanis(C10A) = Uanis(C11A) = Uanis(C12A)
Uanis(C7B) = Uanis(C8B) = Uanis(C9B) = Uanis(C10B) = Uanis(C11B) = Uanis(C12B)
Uanis(C7C) = Uanis(C8C) = Uanis(C9C) = Uanis(C10C) = Uanis(C11C) = Uanis(C12C)
Uanis(C7D) = Uanis(C8D) = Uanis(C9D) = Uanis(C10D) = Uanis(C11D) = Uanis(C12D)
Uanis(C1E) = Uanis(C2E) = Uanis(C3E) = Uanis(C4E) = Uanis(C5E) = Uanis(C6E) =
Uanis(C1F) = Uanis(C2F) = Uanis(C3F) = Uanis(C4F) = Uanis(C5F) = Uanis(C6F) =
Uanis(C1G) = Uanis(C2G) = Uanis(C3G) = Uanis(C4G) = Uanis(C5G) = Uanis(C6G) =
Uanis(C1H) = Uanis(C2H) = Uanis(C3H) = Uanis(C4H) = Uanis(C5H) = Uanis(C6H)
Uanis(C7E) = Uanis(C8E) = Uanis(C9E) = Uanis(C10E) = Uanis(C11E) = Uanis(C12E)
Uanis(C7F) = Uanis(C8F) = Uanis(C9F) = Uanis(C10F) = Uanis(C11F) = Uanis(C12F)
Uanis(C7G) = Uanis(C8G) = Uanis(C9G) = Uanis(C10G) = Uanis(C11G) = Uanis(C12G)
Uanis(C7H) = Uanis(C8H) = Uanis(C9H) = Uanis(C10H) = Uanis(C11H) = Uanis(C12H)
Uanis(C14A) = Uanis(C15A) = Uanis(C16A) = Uanis(C17A) = Uanis(C18A) =
Uanis(C19A) = Uanis(C14B) = Uanis(C15B) = Uanis(C16B) = Uanis(C17B) =
Uanis(C18B) = Uanis(C14C) = Uanis(C15C) = Uanis(C16C) = Uanis(C17C) =
Uanis(C18C) = Uanis(C19C) = Uanis(C14D) = Uanis(C15D) = Uanis(C16D) =
Uanis(C17D) = Uanis(C18D) = Uanis(C19D)
Uanis(F1A) = Uanis(F2A) = Uanis(F3A) = Uanis(F1B) = Uanis(F2B) = Uanis(F3B) =
Uanis(F1C) = Uanis(F2C) = Uanis(F3C) = Uanis(F1D) = Uanis(F2D) = Uanis(F3D)
Uanis(F1E) = Uanis(F2E) = Uanis(F3E) = Uanis(F1F) = Uanis(F2F) = Uanis(F3F) =
Uanis(F1G) = Uanis(F2G) = Uanis(F3G) = Uanis(F1H) = Uanis(F2H) = Uanis(F3H)
Uanis(N1S) = Uanis(C1S) = Uanis(C2S) = Uanis(N2S) = Uanis(C3S) = Uanis(C4S)
4.a Ternary CH refined with riding coordinates:
 C14A(H14A), C14B(H14B), C14C(H14C), C14D(H14D), C14E(H14E), C14F(H14F),
 C14G(H14G), C14H(H14H)
4.b Secondary CH2 refined with riding coordinates:
 C13A(H13I,H13J), C13B(H13K,H13L), C13C(H13M,H13N), C13D(H13O,H13P), C15A(H15I,
 H15J), C15B(H15K,H15L), C15C(H15M,H15N), C15D(H15O,H15P), C16A(H16I,H16J),
 C16B(H16K,H16L), C16C(H16M,H16N), C16D(H16O,H16P), C17A(H17I,H17J), C17B(H17K,
 H17L), C17C(H17M,H17N), C17D(H17O,H17P), C18A(H18I,H18J), C18C(H18N,H18O),
 C18D(H18P,H18Q), C13E(H13A,H13B), C13F(H13C,H13D), C13G(H13E,H13F), C13H(H13G,
 H13H), C15E(H15A,H15B), C15G(H15C,H15D), C15H(H15E,H15F), C16E(H16A,H16B),
 C15F(H15G,H15H), C16G(H16C,H16D), C16H(H16E,H16F), C17E(H17A,H17B), C16F(H16G,
 H16H), C17H(H17C,H17D), C18H(H18A,H18B), C17G(H17E,H17F), C18E(H18C,H18D),
 C17F(H17G,H17H), C18G(H18E,H18F), C18F(H18G,H18H)
4.c Aromatic/amide H refined with riding coordinates:
 C5A(H5A), C1A(H1A), C1B(H1B), C5B(H5B), C1C(H1C), C5C(H5C), C5D(H5D),
 C1D(H1D), C10A(H10A), C10B(H10B), C10C(H10C), C10D(H10D), C1E(H1E), C5E(H5E),
 C5F(H5F), C1F(H1F), C5G(H5G), C1G(H1G), C1H(H1H), C5H(H5H), C10E(H10E),
 C10F(H10F), C10G(H10G), C10H(H10H)
4.d Fitted hexagon refined as free rotating group:
 C6A(C5A,C4A,C3A,C2A,C1A), C6B(C1B,C2B,C3B,C4B,C5B), C6C(C1C,C2C,C3C,C4C,C5C),
 C6D(C5D,C4D,C3D,C2D,C1D), C6E(C1E,C2E,C3E,C4E,C5E), C6F(C5F,C4F,C3F,C2F,C1F),
 C6G(C5G,C4G,C3G,C2G,C1G), C6H(C1H,C2H,C3H,C4H,C5H)
4.e Idealised Me refined as rotating group:
 C18B(H18K,H18L,H18M), C19A(H19M,H19N,H19O), C19C(H19P,H19Q,H19R), C19D(H19S,
 H19T,H19U), C4S(H4SA,H4SB,H4SC), C2S(H2SA,H2SB,H2SC), C19E(H19A,H19B,H19C),
 C19H(H19D,H19E,H19F), C19G(H19G,H19H,H19I), C19F(H19J,H19K,H19L)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
F1A F 0.6003(5) 0.4261(3) 0.4737(6) 0.1738(13) Uani 1 1 d . . . . .
F1B F 0.6239(5) 0.2627(3) 0.5313(6) 0.1738(13) Uani 1 1 d . . . . .
F1C F 0.7990(5) 0.3147(3) 0.8002(6) 0.1738(13) Uani 1 1 d . . . . .
F1D F 0.7551(5) 0.4740(3) 0.7067(6) 0.1738(13) Uani 1 1 d . . . . .
F2A F 0.5304(5) 0.4274(3) 0.3657(6) 0.1738(13) Uani 1 1 d . . . . .
F2B F 0.6229(5) 0.1846(3) 0.5563(6) 0.1738(13) Uani 1 1 d . . . . .
F2C F 0.8758(5) 0.3229(3) 0.9070(6) 0.1738(13) Uani 1 1 d . . . . .
F2D F 0.7497(5) 0.5541(3) 0.7099(6) 0.1738(13) Uani 1 1 d . . . . .
F3A F 0.5742(5) 0.4210(3) 0.2554(6) 0.1738(13) Uani 1 1 d . . . . .
F3B F 0.7176(5) 0.1384(3) 0.5379(6) 0.1738(13) Uani 1 1 d . . . . .
F3C F 0.9899(5) 0.3274(3) 0.8999(6) 0.1738(13) Uani 1 1 d . . . . .
F3D F 0.8210(5) 0.5978(3) 0.6378(6) 0.1738(13) Uani 1 1 d . . . . .
O1A O 0.7479(4) 0.3359(2) 0.3216(4) 0.084(2) Uani 1 1 d . . . . .
O1B O 0.8786(4) 0.2289(3) 0.5581(6) 0.104(3) Uani 1 1 d . . . . .
O1C O 0.9957(4) 0.3907(3) 0.7011(4) 0.096(3) Uani 1 1 d . . . . .
O1D O 0.8541(4) 0.5000(2) 0.4732(4) 0.082(2) Uani 1 1 d . . . . .
O2A O 0.7685(4) 0.2730(2) 0.3720(4) 0.092(3) Uani 1 1 d . . . . .
O2B O 0.9354(4) 0.2587(3) 0.6454(5) 0.103(3) Uani 1 1 d . . . . .
O2C O 0.9679(4) 0.4546(2) 0.6566(4) 0.084(2) Uani 1 1 d . . . . .
O2D O 0.7962(4) 0.4694(2) 0.3895(4) 0.087(2) Uani 1 1 d . . . . .
C6A C 0.7088(4) 0.4115(3) 0.3598(6) 0.1190(12) Uani 1 1 d . . . . .
C5A C 0.6734(5) 0.4134(3) 0.3037(4) 0.1190(12) Uani 1 1 d G . . . .
H5A H 0.690168 0.409926 0.265011 0.143 Uiso 1 1 calc R . . . .
C4A C 0.6133(5) 0.4203(3) 0.3044(5) 0.1190(12) Uani 1 1 d G . . . .
C3A C 0.5887(4) 0.4253(3) 0.3610(6) 0.1190(12) Uani 1 1 d G . . . .
C2A C 0.6242(5) 0.4234(3) 0.4170(5) 0.1190(12) Uani 1 1 d G . . . .
C1A C 0.6843(5) 0.4165(3) 0.4164(4) 0.1190(12) Uani 1 1 d G . . . .
H1A H 0.708515 0.415221 0.454705 0.143 Uiso 1 1 calc R . . . .
C6B C 0.7690(4) 0.2350(3) 0.4902(5) 0.1190(12) Uani 1 1 d . . . . .
C1B C 0.7202(5) 0.2587(2) 0.4990(5) 0.1190(12) Uani 1 1 d G . . . .
H1B H 0.720483 0.286436 0.488979 0.143 Uiso 1 1 calc R . . . .
C2B C 0.6709(4) 0.2417(3) 0.5226(5) 0.1190(12) Uani 1 1 d G . . . .
C3B C 0.6705(4) 0.2010(3) 0.5372(5) 0.1190(12) Uani 1 1 d G . . . .
C4B C 0.7193(5) 0.1774(2) 0.5284(5) 0.1190(12) Uani 1 1 d G . . . .
C5B C 0.7686(4) 0.1944(3) 0.5049(5) 0.1190(12) Uani 1 1 d G . . . .
H5B H 0.801962 0.178181 0.498804 0.143 Uiso 1 1 calc R . . . .
C6C C 0.9425(5) 0.3211(3) 0.7350(4) 0.1190(12) Uani 1 1 d . . . . .
C1C C 0.8820(5) 0.3182(3) 0.7380(5) 0.1190(12) Uani 1 1 d G . . . .
H1C H 0.856543 0.317029 0.700546 0.143 Uiso 1 1 calc R . . . .
C2C C 0.8587(4) 0.3171(3) 0.7959(6) 0.1190(12) Uani 1 1 d G . . . .
C3C C 0.8960(5) 0.3189(3) 0.8507(4) 0.1190(12) Uani 1 1 d G . . . .
C4C C 0.9565(5) 0.3217(3) 0.8477(5) 0.1190(12) Uani 1 1 d G . . . .
C5C C 0.9797(4) 0.3228(3) 0.7898(6) 0.1190(12) Uani 1 1 d G . . . .
H5C H 1.021104 0.324795 0.787730 0.143 Uiso 1 1 calc R . . . .
C6D C 0.8676(4) 0.4959(3) 0.6027(5) 0.1190(12) Uani 1 1 d . . . . .
C5D C 0.8659(4) 0.5376(3) 0.6041(5) 0.1190(12) Uani 1 1 d G . . . .
H5D H 0.891407 0.552761 0.580455 0.143 Uiso 1 1 calc R . . . .
C4D C 0.8267(5) 0.5571(2) 0.6401(5) 0.1190(12) Uani 1 1 d G . . . .
C3D C 0.7893(4) 0.5349(3) 0.6747(5) 0.1190(12) Uani 1 1 d G . . . .
C2D C 0.7911(4) 0.4932(3) 0.6733(5) 0.1190(12) Uani 1 1 d G . . . .
C1D C 0.8303(5) 0.4737(2) 0.6373(5) 0.1190(12) Uani 1 1 d G . . . .
H1D H 0.831476 0.445160 0.636398 0.143 Uiso 1 1 calc R . . . .
C7A C 0.7712(6) 0.4026(4) 0.3574(6) 0.0850(16) Uani 1 1 d . . . . .
C7B C 0.8223(6) 0.2540(4) 0.4632(8) 0.0943(19) Uani 1 1 d . . . . .
C7C C 0.9656(6) 0.3232(4) 0.6715(7) 0.0944(18) Uani 1 1 d . . . . .
C7D C 0.9073(6) 0.4752(3) 0.5635(6) 0.0827(16) Uani 1 1 d . . . . .
C8A C 0.8165(6) 0.4315(4) 0.3755(6) 0.0850(16) Uani 1 1 d . . . . .
C8B C 0.8230(7) 0.2735(4) 0.4092(8) 0.0943(19) Uani 1 1 d . . . . .
C8C C 0.9628(6) 0.2936(4) 0.6268(7) 0.0944(18) Uani 1 1 d . . . . .
C8D C 0.9573(6) 0.4513(3) 0.5926(7) 0.0827(16) Uani 1 1 d . . . . .
C9A C 0.8742(6) 0.4230(4) 0.3730(6) 0.0850(16) Uani 1 1 d . . . . .
C9B C 0.8727(7) 0.2891(4) 0.3891(8) 0.0943(19) Uani 1 1 d . . . . .
C9C C 0.9885(6) 0.2987(4) 0.5731(7) 0.0944(18) Uani 1 1 d . . . . .
C9D C 0.9922(6) 0.4313(3) 0.5547(7) 0.0827(16) Uani 1 1 d . . . . .
C10A C 0.8890(6) 0.3848(4) 0.3575(6) 0.0850(16) Uani 1 1 d . . . . .
H10A H 0.929497 0.377995 0.358088 0.102 Uiso 1 1 calc R . . . .
C10B C 0.9220(6) 0.2853(4) 0.4223(7) 0.0943(19) Uani 1 1 d . . . . .
H10B H 0.956782 0.295533 0.406767 0.113 Uiso 1 1 calc R . . . .
C10C C 1.0152(6) 0.3333(4) 0.5590(7) 0.0944(18) Uani 1 1 d . . . . .
H10C H 1.031957 0.335745 0.520118 0.113 Uiso 1 1 calc R . . . .
C10D C 0.9804(6) 0.4329(3) 0.4893(6) 0.0827(16) Uani 1 1 d . . . . .
H10D H 1.004185 0.417885 0.463465 0.099 Uiso 1 1 calc R . . . .
C11A C 0.8482(6) 0.3560(4) 0.3413(6) 0.0850(16) Uani 1 1 d . . . . .
C11B C 0.9258(6) 0.2659(4) 0.4828(7) 0.0943(19) Uani 1 1 d . . . . .
C11C C 1.0185(6) 0.3660(4) 0.6013(7) 0.0944(18) Uani 1 1 d . . . . .
C11D C 0.9344(6) 0.4561(3) 0.4613(7) 0.0827(16) Uani 1 1 d . . . . .
C12A C 0.7890(6) 0.3636(4) 0.3399(6) 0.0850(16) Uani 1 1 d . . . . .
C12B C 0.8782(7) 0.2506(4) 0.5036(8) 0.0943(19) Uani 1 1 d . . . . .
C12C C 0.9942(6) 0.3593(4) 0.6560(7) 0.0944(18) Uani 1 1 d . . . . .
C12D C 0.8981(6) 0.4765(4) 0.4982(7) 0.0827(16) Uani 1 1 d . . . . .
C13A C 0.7347(6) 0.3083(4) 0.3670(7) 0.087(4) Uani 1 1 d . . . . .
H13I H 0.692797 0.300613 0.358674 0.104 Uiso 1 1 calc R . . . .
H13J H 0.738765 0.322045 0.408189 0.104 Uiso 1 1 calc R . . . .
C13B C 0.8780(7) 0.2498(5) 0.6123(8) 0.105(5) Uani 1 1 d . . . . .
H13K H 0.854613 0.234375 0.640985 0.125 Uiso 1 1 calc R . . . .
H13L H 0.857262 0.275473 0.603098 0.125 Uiso 1 1 calc R . . . .
C13C C 0.9496(7) 0.4197(4) 0.6930(6) 0.091(4) Uani 1 1 d . . . . .
H13M H 0.939031 0.428843 0.734575 0.109 Uiso 1 1 calc R . . . .
H13N H 0.914265 0.407161 0.670917 0.109 Uiso 1 1 calc R . . . .
C13D C 0.8012(6) 0.4796(4) 0.4537(7) 0.086(4) Uani 1 1 d . . . . .
H13O H 0.798936 0.454735 0.478694 0.103 Uiso 1 1 calc R . . . .
H13P H 0.767445 0.496795 0.462368 0.103 Uiso 1 1 calc R . . . .
C14A C 0.8692(8) 0.3115(6) 0.3264(10) 0.1568(17) Uani 1 1 d D . . . .
H14A H 0.836131 0.298970 0.299517 0.188 Uiso 1 1 calc R . . . .
C14B C 0.9846(8) 0.2617(6) 0.5235(10) 0.1568(17) Uani 1 1 d D . . . .
H14B H 0.982030 0.236502 0.548548 0.188 Uiso 1 1 calc R . . . .
C14C C 1.0452(8) 0.4056(6) 0.5853(10) 0.1568(17) Uani 1 1 d D . . . .
H14C H 1.058868 0.418916 0.625844 0.188 Uiso 1 1 calc R . . . .
C14D C 0.9211(8) 0.4548(6) 0.3911(10) 0.1568(17) Uani 1 1 d D . . . .
H14D H 0.902239 0.481155 0.379529 0.188 Uiso 1 1 calc R . . . .
C15A C 0.9218(8) 0.3113(6) 0.2884(8) 0.1568(17) Uani 1 1 d D . . . .
H15I H 0.930485 0.282949 0.278471 0.188 Uiso 1 1 calc R . . . .
H15J H 0.955944 0.321583 0.315333 0.188 Uiso 1 1 calc R . . . .
C15B C 1.0412(7) 0.2592(6) 0.4914(9) 0.1568(17) Uani 1 1 d D . . . .
H15K H 1.035949 0.238650 0.457958 0.188 Uiso 1 1 calc R . . . .
H15L H 1.047274 0.285299 0.470740 0.188 Uiso 1 1 calc R . . . .
C15C C 1.0977(7) 0.4026(6) 0.5477(9) 0.1568(17) Uani 1 1 d D . . . .
H15M H 1.085094 0.390490 0.506540 0.188 Uiso 1 1 calc R . . . .
H15N H 1.112215 0.430040 0.539985 0.188 Uiso 1 1 calc R . . . .
C15D C 0.9742(8) 0.4521(6) 0.3536(8) 0.1568(17) Uani 1 1 d D . . . .
H15O H 0.990537 0.424603 0.358442 0.188 Uiso 1 1 calc R . . . .
H15P H 1.004523 0.470825 0.372294 0.188 Uiso 1 1 calc R . . . .
C16A C 0.9181(8) 0.3347(6) 0.2277(8) 0.1568(17) Uani 1 1 d D . . . .
H16I H 0.884147 0.323972 0.200916 0.188 Uiso 1 1 calc R . . . .
H16J H 0.908358 0.362782 0.237915 0.188 Uiso 1 1 calc R . . . .
C16B C 1.0966(7) 0.2492(6) 0.5323(9) 0.1568(17) Uani 1 1 d D . . . .
H16K H 1.107222 0.272024 0.560656 0.188 Uiso 1 1 calc R . . . .
H16L H 1.089564 0.225421 0.558319 0.188 Uiso 1 1 calc R . . . .
C16C C 1.1473(7) 0.3783(6) 0.5784(9) 0.1568(17) Uani 1 1 d D . . . .
H16M H 1.161335 0.391096 0.618693 0.188 Uiso 1 1 calc R . . . .
H16N H 1.132599 0.351190 0.587739 0.188 Uiso 1 1 calc R . . . .
C16D C 0.9642(7) 0.4612(6) 0.2844(8) 0.1568(17) Uani 1 1 d D . . . .
H16O H 0.934172 0.442564 0.264778 0.188 Uiso 1 1 calc R . . . .
H16P H 0.948992 0.488886 0.278602 0.188 Uiso 1 1 calc R . . . .
C17A C 0.9694(8) 0.3360(6) 0.1887(8) 0.1568(17) Uani 1 1 d D . . . .
H17I H 1.002924 0.349318 0.212825 0.188 Uiso 1 1 calc R . . . .
H17J H 0.981417 0.308239 0.179476 0.188 Uiso 1 1 calc R . . . .
C17B C 1.1464(7) 0.2407(6) 0.4925(9) 0.1568(17) Uani 1 1 d D . . . .
H17K H 1.135514 0.221711 0.457937 0.188 Uiso 1 1 calc R . . . .
H17L H 1.163988 0.265366 0.476290 0.188 Uiso 1 1 calc R . . . .
C17C C 1.1976(7) 0.3745(5) 0.5386(9) 0.1568(17) Uani 1 1 d D . . . .
H17M H 1.219089 0.400388 0.540689 0.188 Uiso 1 1 calc R . . . .
H17N H 1.180920 0.371077 0.494681 0.188 Uiso 1 1 calc R . . . .
C17D C 1.0203(7) 0.4570(6) 0.2522(8) 0.1568(17) Uani 1 1 d D . . . .
H17O H 1.052805 0.470048 0.278342 0.188 Uiso 1 1 calc R . . . .
H17P H 1.030042 0.428109 0.249170 0.188 Uiso 1 1 calc R . . . .
C18A C 0.9553(7) 0.3580(6) 0.1288(8) 0.1568(17) Uani 1 1 d D . . . .
H18I H 0.940741 0.385236 0.137453 0.188 Uiso 1 1 calc R . . . .
H18J H 0.924132 0.343571 0.102706 0.188 Uiso 1 1 calc R . . . .
C18B C 1.1835(8) 0.2220(6) 0.5457(9) 0.1568(17) Uani 1 1 d D . . . .
H18K H 1.186089 0.193012 0.538821 0.235 Uiso 1 1 calc GR . . . .
H18L H 1.165713 0.227083 0.585002 0.235 Uiso 1 1 calc GR . . . .
H18M H 1.223083 0.233728 0.548131 0.235 Uiso 1 1 calc GR . . . .
C18C C 1.2417(7) 0.3419(5) 0.5525(9) 0.1568(17) Uani 1 1 d D . . . .
H18N H 1.218753 0.316670 0.553572 0.188 Uiso 1 1 calc R . . . .
H18O H 1.258715 0.346632 0.595966 0.188 Uiso 1 1 calc R . . . .
C18D C 1.0170(7) 0.4748(6) 0.1882(8) 0.1568(17) Uani 1 1 d D . . . .
H18P H 1.002993 0.502932 0.189980 0.188 Uiso 1 1 calc R . . . .
H18Q H 0.988267 0.459603 0.160122 0.188 Uiso 1 1 calc R . . . .
C19A C 1.0099(8) 0.3609(6) 0.0943(10) 0.1568(17) Uani 1 1 d D . . . .
H19M H 0.999768 0.356007 0.049577 0.235 Uiso 1 1 calc GR . . . .
H19N H 1.038570 0.340748 0.110791 0.235 Uiso 1 1 calc GR . . . .
H19O H 1.027040 0.387747 0.100130 0.235 Uiso 1 1 calc GR . . . .
C19C C 1.2926(8) 0.3327(5) 0.5153(9) 0.1568(17) Uani 1 1 d D . . . .
H19P H 1.278177 0.327409 0.471688 0.235 Uiso 1 1 calc GR . . . .
H19Q H 1.313383 0.308934 0.532893 0.235 Uiso 1 1 calc GR . . . .
H19R H 1.319556 0.355626 0.517079 0.235 Uiso 1 1 calc GR . . . .
C19D C 1.0759(7) 0.4741(6) 0.1623(10) 0.1568(17) Uani 1 1 d D . . . .
H19S H 1.070536 0.475300 0.116441 0.235 Uiso 1 1 calc GR . . . .
H19T H 1.096435 0.449188 0.175188 0.235 Uiso 1 1 calc GR . . . .
H19U H 1.099149 0.497169 0.178255 0.235 Uiso 1 1 calc GR . . . .
F1E F 0.6875(5) 0.4802(4) 0.5230(5) 0.1724(13) Uani 1 1 d . . . . .
F1F F 0.8295(5) 0.4098(4) 0.7638(6) 0.1724(13) Uani 1 1 d . . . . .
F1G F 0.7680(5) 0.2567(4) 0.6912(5) 0.1724(13) Uani 1 1 d . . . . .
F1H F 0.6274(5) 0.3304(4) 0.4466(5) 0.1724(13) Uani 1 1 d . . . . .
F2E F 0.7133(5) 0.5568(4) 0.5342(5) 0.1724(13) Uani 1 1 d . . . . .
F2F F 0.8973(5) 0.4212(4) 0.8695(5) 0.1724(13) Uani 1 1 d . . . . .
F2G F 0.7605(5) 0.1771(4) 0.6682(5) 0.1724(13) Uani 1 1 d . . . . .
F2H F 0.5596(5) 0.3207(4) 0.3368(5) 0.1724(13) Uani 1 1 d . . . . .
F3E F 0.6567(5) 0.6043(4) 0.6110(5) 0.1724(13) Uani 1 1 d . . . . .
F3F F 0.8439(5) 0.4187(4) 0.9808(5) 0.1724(13) Uani 1 1 d . . . . .
F3G F 0.6589(5) 0.1394(4) 0.6835(5) 0.1724(13) Uani 1 1 d . . . . .
F3H F 0.4423(5) 0.3287(4) 0.3333(6) 0.1724(13) Uani 1 1 d . . . . .
O1E O 0.5917(5) 0.5130(3) 0.7636(4) 0.096(3) Uani 1 1 d . . . . .
O1F O 0.6622(4) 0.3386(3) 0.9007(5) 0.099(3) Uani 1 1 d . . . . .
O1G O 0.5069(4) 0.2411(3) 0.6658(5) 0.114(3) Uani 1 1 d . . . . .
O1H O 0.4349(4) 0.4175(3) 0.5295(4) 0.094(3) Uani 1 1 d . . . . .
O2E O 0.6428(4) 0.4773(3) 0.8463(4) 0.100(3) Uani 1 1 d . . . . .
O2F O 0.6287(4) 0.2775(3) 0.8498(4) 0.098(3) Uani 1 1 d . . . . .
O2G O 0.4595(5) 0.2790(3) 0.5808(4) 0.105(3) Uani 1 1 d . . . . .
O2H O 0.4756(4) 0.4776(3) 0.5768(4) 0.090(3) Uani 1 1 d . . . . .
C6E C 0.5830(4) 0.5107(3) 0.6333(5) 0.1175(12) Uani 1 1 d . . . . .
C1E C 0.6126(5) 0.4864(2) 0.5935(5) 0.1175(12) Uani 1 1 d G . . . .
H1E H 0.603136 0.458682 0.589658 0.141 Uiso 1 1 calc R . . . .
C2E C 0.6561(5) 0.5027(3) 0.5595(4) 0.1175(12) Uani 1 1 d G . . . .
C3E C 0.6699(4) 0.5432(3) 0.5651(5) 0.1175(12) Uani 1 1 d G . . . .
C4E C 0.6403(5) 0.5675(2) 0.6049(5) 0.1175(12) Uani 1 1 d G . . . .
C5E C 0.5969(5) 0.5512(3) 0.6389(4) 0.1175(12) Uani 1 1 d G . . . .
H5E H 0.576652 0.567818 0.666091 0.141 Uiso 1 1 calc R . . . .
C6F C 0.7161(3) 0.4109(3) 0.8703(5) 0.1175(12) Uani 1 1 d . . . . .
C5F C 0.7507(5) 0.4154(3) 0.9265(4) 0.1175(12) Uani 1 1 d G . . . .
H5F H 0.732855 0.416300 0.964959 0.141 Uiso 1 1 calc R . . . .
C4F C 0.8115(5) 0.4187(3) 0.9265(4) 0.1175(12) Uani 1 1 d G . . . .
C3F C 0.8377(3) 0.4175(3) 0.8703(5) 0.1175(12) Uani 1 1 d G . . . .
C2F C 0.8031(5) 0.4129(3) 0.8141(4) 0.1175(12) Uani 1 1 d G . . . .
C1F C 0.7423(5) 0.4097(3) 0.8141(4) 0.1175(12) Uani 1 1 d G . . . .
H1F H 0.718614 0.406598 0.775666 0.141 Uiso 1 1 calc R . . . .
C6G C 0.6195(4) 0.2391(3) 0.7312(5) 0.1175(12) Uani 1 1 d . . . . .
C5G C 0.6140(4) 0.1984(3) 0.7174(5) 0.1175(12) Uani 1 1 d G . . . .
H5G H 0.578168 0.184872 0.723162 0.141 Uiso 1 1 calc R . . . .
C4G C 0.6608(5) 0.1776(2) 0.6953(5) 0.1175(12) Uani 1 1 d G . . . .
C3G C 0.7132(4) 0.1975(3) 0.6869(5) 0.1175(12) Uani 1 1 d G . . . .
C2G C 0.7187(4) 0.2381(3) 0.7007(5) 0.1175(12) Uani 1 1 d G . . . .
C1G C 0.6719(5) 0.2590(2) 0.7228(5) 0.1175(12) Uani 1 1 d G . . . .
H1G H 0.675709 0.286773 0.732212 0.141 Uiso 1 1 calc R . . . .
C6H C 0.4779(5) 0.3418(3) 0.4996(4) 0.1175(12) Uani 1 1 d . . . . .
C1H C 0.5389(5) 0.3390(3) 0.5022(4) 0.1175(12) Uani 1 1 d G . . . .
H1H H 0.561863 0.342245 0.540984 0.141 Uiso 1 1 calc R . . . .
C2H C 0.5663(4) 0.3313(3) 0.4479(5) 0.1175(12) Uani 1 1 d G . . . .
C3H C 0.5328(5) 0.3265(3) 0.3911(4) 0.1175(12) Uani 1 1 d G . . . .
C4H C 0.4718(5) 0.3293(3) 0.3886(4) 0.1175(12) Uani 1 1 d G . . . .
C5H C 0.4444(4) 0.3370(3) 0.4428(5) 0.1175(12) Uani 1 1 d G . . . .
H5H H 0.402692 0.338997 0.441074 0.141 Uiso 1 1 calc R . . . .
C7E C 0.5376(6) 0.4937(4) 0.6707(6) 0.0880(17) Uani 1 1 d . . . . .
C7F C 0.6493(6) 0.4060(5) 0.8709(6) 0.0934(18) Uani 1 1 d . . . . .
C7G C 0.5713(6) 0.2610(4) 0.7561(6) 0.0945(18) Uani 1 1 d . . . . .
C7H C 0.4514(6) 0.3486(4) 0.5574(6) 0.0883(17) Uani 1 1 d . . . . .
C8E C 0.4861(6) 0.4752(4) 0.6417(7) 0.0880(17) Uani 1 1 d . . . . .
C8F C 0.6138(6) 0.4397(5) 0.8583(6) 0.0934(18) Uani 1 1 d . . . . .
C8G C 0.5771(7) 0.2819(4) 0.8134(7) 0.0945(18) Uani 1 1 d . . . . .
C8H C 0.4435(6) 0.3166(4) 0.6017(6) 0.0883(17) Uani 1 1 d . . . . .
C9E C 0.4431(6) 0.4560(4) 0.6768(6) 0.0880(17) Uani 1 1 d . . . . .
C9F C 0.5556(6) 0.4380(4) 0.8587(6) 0.0934(18) Uani 1 1 d D . . . .
C9G C 0.5288(7) 0.3022(4) 0.8359(6) 0.0945(18) Uani 1 1 d . . . . .
C9H C 0.4153(6) 0.3248(4) 0.6529(6) 0.0883(17) Uani 1 1 d . . . . .
C10E C 0.4541(6) 0.4574(4) 0.7401(6) 0.0880(17) Uani 1 1 d . . . . .
H10E H 0.426312 0.445383 0.764973 0.106 Uiso 1 1 calc R . . . .
C10F C 0.5292(6) 0.4002(4) 0.8713(6) 0.0934(18) Uani 1 1 d . . . . .
H10F H 0.487582 0.397507 0.869690 0.112 Uiso 1 1 calc R . . . .
C10G C 0.4766(7) 0.3047(4) 0.7974(6) 0.0945(18) Uani 1 1 d . . . . .
H10G H 0.444841 0.320444 0.809814 0.113 Uiso 1 1 calc R . . . .
C10H C 0.4000(6) 0.3626(4) 0.6686(6) 0.0883(17) Uani 1 1 d . . . . .
H10H H 0.386003 0.367362 0.708426 0.106 Uiso 1 1 calc R . . . .
C11E C 0.5035(6) 0.4755(4) 0.7705(6) 0.0880(17) Uani 1 1 d D . . . .
C11F C 0.5671(6) 0.3660(5) 0.8863(6) 0.0934(18) Uani 1 1 d . . . . .
C11G C 0.4710(7) 0.2843(4) 0.7411(6) 0.0945(18) Uani 1 1 d . . . . .
C11H C 0.4042(6) 0.3935(4) 0.6289(6) 0.0883(17) Uani 1 1 d . . . . .
C12E C 0.5431(7) 0.4924(4) 0.7348(6) 0.0880(17) Uani 1 1 d . . . . .
C12F C 0.6250(7) 0.3716(5) 0.8882(6) 0.0934(18) Uani 1 1 d . . . . .
C12G C 0.5138(7) 0.2633(5) 0.7200(7) 0.0945(18) Uani 1 1 d . . . . .
C12H C 0.4312(6) 0.3878(4) 0.5730(6) 0.0883(17) Uani 1 1 d . . . . .
C13E C 0.6419(7) 0.4887(5) 0.7838(7) 0.097(4) Uani 1 1 d . . . . .
H13A H 0.641744 0.464258 0.757417 0.116 Uiso 1 1 calc R . . . .
H13B H 0.678312 0.503844 0.777655 0.116 Uiso 1 1 calc R . . . .
C13F C 0.6704(7) 0.3089(5) 0.8530(8) 0.100(5) Uani 1 1 d . . . . .
H13C H 0.668582 0.322484 0.811738 0.120 Uiso 1 1 calc R . . . .
H13D H 0.710224 0.297151 0.860958 0.120 Uiso 1 1 calc R . . . .
C13G C 0.5150(7) 0.2636(5) 0.6087(7) 0.104(5) Uani 1 1 d . . . . .
H13E H 0.542293 0.286263 0.618689 0.125 Uiso 1 1 calc R . . . .
H13F H 0.532759 0.245912 0.578380 0.125 Uiso 1 1 calc R . . . .
C13H C 0.4866(6) 0.4438(4) 0.5396(7) 0.091(4) Uani 1 1 d . . . . .
H13G H 0.519856 0.428279 0.560304 0.109 Uiso 1 1 calc R . . . .
H13H H 0.498300 0.453004 0.498475 0.109 Uiso 1 1 calc R . . . .
C14E C 0.5147(9) 0.4728(6) 0.8411(7) 0.202(2) Uani 1 1 d D . . . .
H14E H 0.538161 0.497352 0.853403 0.242 Uiso 1 1 calc R . . . .
C14F C 0.5389(11) 0.3263(8) 0.8960(13) 0.202(2) Uani 1 1 d . . . . .
H14F H 0.569618 0.310734 0.922052 0.242 Uiso 1 1 calc R . . . .
C14G C 0.4087(10) 0.2879(8) 0.6977(12) 0.202(2) Uani 1 1 d D . . . .
H14G H 0.404386 0.263268 0.671072 0.242 Uiso 1 1 calc R . . . .
C14H C 0.3890(10) 0.4372(8) 0.6442(12) 0.202(2) Uani 1 1 d D . . . .
H14H H 0.379235 0.451749 0.603783 0.242 Uiso 1 1 calc R . . . .
C15E C 0.4595(9) 0.4766(8) 0.8750(10) 0.202(2) Uani 1 1 d D . . . .
H15A H 0.433977 0.497527 0.854189 0.242 Uiso 1 1 calc R . . . .
H15B H 0.437754 0.450843 0.871504 0.242 Uiso 1 1 calc R . . . .
C15G C 0.3548(8) 0.2914(8) 0.7325(11) 0.202(2) Uani 1 1 d D . . . .
H15C H 0.358456 0.317128 0.755580 0.242 Uiso 1 1 calc R . . . .
H15D H 0.357878 0.269903 0.764566 0.242 Uiso 1 1 calc R . . . .
C15H C 0.3355(10) 0.4375(7) 0.6804(12) 0.202(2) Uani 1 1 d D . . . .
H15E H 0.304279 0.421227 0.657586 0.242 Uiso 1 1 calc R . . . .
H15F H 0.345484 0.424738 0.721606 0.242 Uiso 1 1 calc R . . . .
C16E C 0.4714(9) 0.4871(8) 0.9428(10) 0.202(2) Uani 1 1 d D . . . .
H16A H 0.492577 0.513011 0.946171 0.242 Uiso 1 1 calc R . . . .
H16B H 0.497571 0.466365 0.963340 0.242 Uiso 1 1 calc R . . . .
C15F C 0.4838(10) 0.3267(7) 0.9368(13) 0.202(2) Uani 1 1 d D . . . .
H15G H 0.495634 0.339811 0.977432 0.242 Uiso 1 1 calc R . . . .
H15H H 0.452449 0.343390 0.914906 0.242 Uiso 1 1 calc R . . . .
C16G C 0.2926(8) 0.2898(8) 0.7027(11) 0.202(2) Uani 1 1 d D . . . .
H16C H 0.287967 0.262016 0.686708 0.242 Uiso 1 1 calc R . . . .
H16D H 0.293154 0.307042 0.665105 0.242 Uiso 1 1 calc R . . . .
C16H C 0.3118(10) 0.4787(7) 0.6906(12) 0.202(2) Uani 1 1 d D . . . .
H16E H 0.298486 0.490813 0.649574 0.242 Uiso 1 1 calc R . . . .
H16F H 0.343685 0.495817 0.710527 0.242 Uiso 1 1 calc R . . . .
C17E C 0.4170(9) 0.4902(7) 0.9773(12) 0.202(2) Uani 1 1 d D . . . .
H17A H 0.428638 0.498008 1.021238 0.242 Uiso 1 1 calc R . . . .
H17B H 0.398246 0.463403 0.978075 0.242 Uiso 1 1 calc R . . . .
C16F C 0.4585(9) 0.2859(7) 0.9494(13) 0.202(2) Uani 1 1 d D . . . .
H16G H 0.459946 0.270494 0.909968 0.242 Uiso 1 1 calc R . . . .
H16H H 0.487194 0.272904 0.980393 0.242 Uiso 1 1 calc R . . . .
C17H C 0.2612(9) 0.4780(7) 0.7314(11) 0.202(2) Uani 1 1 d D . . . .
H17C H 0.276071 0.469426 0.774152 0.242 Uiso 1 1 calc R . . . .
H17D H 0.245396 0.505514 0.734440 0.242 Uiso 1 1 calc R . . . .
C18H C 0.2120(9) 0.4505(8) 0.7080(11) 0.202(2) Uani 1 1 d D . . . .
H18A H 0.228143 0.423292 0.702042 0.242 Uiso 1 1 calc R . . . .
H18B H 0.194949 0.460181 0.666643 0.242 Uiso 1 1 calc R . . . .
N2S N 0.3648(10) 0.3823(7) 0.8420(10) 0.220(5) Uani 1 1 d D U . . .
C4S C 0.2750(11) 0.4015(8) 0.9034(12) 0.220(5) Uani 1 1 d D U . . .
H4SA H 0.240071 0.393293 0.876559 0.330 Uiso 1 1 calc GR . . . .
H4SB H 0.272963 0.430312 0.912004 0.330 Uiso 1 1 calc GR . . . .
H4SC H 0.276503 0.386555 0.942968 0.330 Uiso 1 1 calc GR . . . .
C3S C 0.3290(11) 0.3927(9) 0.8710(13) 0.220(5) Uani 1 1 d D U . . .
N1S N 0.6506(10) 0.3686(7) 0.6518(10) 0.220(5) Uani 1 1 d D U . . .
C1S C 0.6090(11) 0.3732(9) 0.6818(13) 0.220(5) Uani 1 1 d D U . . .
C2S C 0.5548(10) 0.3783(8) 0.7139(12) 0.220(5) Uani 1 1 d D U . . .
H2SA H 0.535436 0.403481 0.700291 0.330 Uiso 1 1 calc GR . . . .
H2SB H 0.564712 0.379015 0.759274 0.330 Uiso 1 1 calc GR . . . .
H2SC H 0.528082 0.355753 0.703347 0.330 Uiso 1 1 calc GR . . . .
C17G C 0.2340(9) 0.2992(7) 0.7281(12) 0.202(2) Uani 1 1 d D . . . .
H17E H 0.210975 0.283533 0.695302 0.242 Uiso 1 1 calc R . . . .
H17F H 0.240173 0.279822 0.763137 0.242 Uiso 1 1 calc R . . . .
C18E C 0.3722(10) 0.5199(6) 0.9495(12) 0.202(2) Uani 1 1 d D . . . .
H18C H 0.335219 0.515844 0.969856 0.242 Uiso 1 1 calc R . . . .
H18D H 0.363732 0.513447 0.904570 0.242 Uiso 1 1 calc R . . . .
C17F C 0.3990(9) 0.2778(8) 0.9715(11) 0.202(2) Uani 1 1 d D . . . .
H17G H 0.394452 0.249062 0.981882 0.242 Uiso 1 1 calc R . . . .
H17H H 0.367296 0.285600 0.939280 0.242 Uiso 1 1 calc R . . . .
C18G C 0.1802(8) 0.3176(7) 0.7529(12) 0.202(2) Uani 1 1 d D . . . .
H18E H 0.186904 0.321975 0.798657 0.242 Uiso 1 1 calc R . . . .
H18F H 0.171228 0.343827 0.732438 0.242 Uiso 1 1 calc R . . . .
C19E C 0.3880(10) 0.5639(6) 0.9547(12) 0.202(2) Uani 1 1 d D . . . .
H19A H 0.412144 0.571283 0.920763 0.303 Uiso 1 1 calc GR . . . .
H19B H 0.410266 0.568974 0.995184 0.303 Uiso 1 1 calc GR . . . .
H19C H 0.351974 0.580101 0.951629 0.303 Uiso 1 1 calc GR . . . .
C19H C 0.1637(10) 0.4478(7) 0.7519(11) 0.202(2) Uani 1 1 d D . . . .
H19D H 0.127072 0.458617 0.731130 0.303 Uiso 1 1 calc GR . . . .
H19E H 0.174891 0.463415 0.789856 0.303 Uiso 1 1 calc GR . . . .
H19F H 0.157767 0.419683 0.763220 0.303 Uiso 1 1 calc GR . . . .
C18F C 0.3981(10) 0.3036(7) 1.0289(11) 0.202(2) Uani 1 1 d D . . . .
H18G H 0.357011 0.312523 1.031642 0.242 Uiso 1 1 calc R . . . .
H18H H 0.408563 0.286272 1.065722 0.242 Uiso 1 1 calc R . . . .
C19G C 0.1300(9) 0.2890(7) 0.7386(12) 0.202(2) Uani 1 1 d D . . . .
H19G H 0.138530 0.271593 0.703565 0.303 Uiso 1 1 calc GR . . . .
H19H H 0.093800 0.304130 0.727267 0.303 Uiso 1 1 calc GR . . . .
H19I H 0.124870 0.272445 0.775592 0.303 Uiso 1 1 calc GR . . . .
C19F C 0.4366(10) 0.3402(7) 1.0357(12) 0.202(2) Uani 1 1 d D . . . .
H19J H 0.416244 0.362969 1.014336 0.303 Uiso 1 1 calc GR . . . .
H19K H 0.473560 0.335079 1.016879 0.303 Uiso 1 1 calc GR . . . .
H19L H 0.445050 0.346582 1.080206 0.303 Uiso 1 1 calc GR . . . .
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'
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
C12A O1A C13A 115.9(10) . . ?
C13B O1B C12B 117.4(11) . . ?
C12C O1C C13C 116.1(10) . . ?
C12D O1D C13D 115.3(9) . . ?
C13A O2A C8B 118.8(9) . . ?
C8C O2B C13B 115.8(10) . . ?
C8D O2C C13C 115.4(9) . . ?
C8A O2D C13D 115.4(9) . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A C7A 118.4(10) . . ?
C1A C6A C7A 121.5(10) . . ?
C6A C5A C4A 120.0 . . ?
F3A C4A C5A 126.6(11) . . ?
F3A C4A C3A 113.4(11) . . ?
C5A C4A C3A 120.0 . . ?
F2A C3A C4A 123.2(11) . . ?
F2A C3A C2A 116.4(11) . . ?
C2A C3A C4A 120.0 . . ?
F1A C2A C3A 121.0(10) . . ?
F1A C2A C1A 118.9(10) . . ?
C3A C2A C1A 120.0 . . ?
C2A C1A C6A 120.0 . . ?
C1B C6B C5B 120.0 . . ?
C1B C6B C7B 119.3(8) . . ?
C5B C6B C7B 120.7(8) . . ?
C2B C1B C6B 120.0 . . ?
F1B C2B C1B 122.1(9) . . ?
F1B C2B C3B 117.9(9) . . ?
C1B C2B C3B 120.0 . . ?
F2B C3B C2B 119.9(9) . . ?
F2B C3B C4B 120.0(9) . . ?
C2B C3B C4B 120.0 . . ?
F3B C4B C3B 120.2(9) . . ?
F3B C4B C5B 119.6(9) . . ?
C5B C4B C3B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C1C C6C C5C 120.0 . . ?
C1C C6C C7C 118.2(10) . . ?
C5C C6C C7C 121.8(10) . . ?
C6C C1C C2C 120.0 . . ?
F1C C2C C1C 121.2(10) . . ?
F1C C2C C3C 118.8(10) . . ?
C3C C2C C1C 120.0 . . ?
F2C C3C C2C 122.4(11) . . ?
F2C C3C C4C 117.1(11) . . ?
C4C C3C C2C 120.0 . . ?
F3C C4C C3C 118.5(11) . . ?
F3C C4C C5C 121.2(11) . . ?
C5C C4C C3C 120.0 . . ?
C4C C5C C6C 120.0 . . ?
C5D C6D C1D 120.0 . . ?
C5D C6D C7D 120.3(8) . . ?
C1D C6D C7D 119.7(8) . . ?
C6D C5D C4D 120.0 . . ?
F3D C4D C5D 120.6(9) . . ?
F3D C4D C3D 119.2(9) . . ?
C3D C4D C5D 120.0 . . ?
F2D C3D C4D 120.2(9) . . ?
F2D C3D C2D 119.8(9) . . ?
C4D C3D C2D 120.0 . . ?
F1D C2D C3D 117.3(9) . . ?
F1D C2D C1D 122.7(9) . . ?
C1D C2D C3D 120.0 . . ?
C2D C1D C6D 120.0 . . ?
C8A C7A C6A 122.4(11) . . ?
C12A C7A C6A 119.8(11) . . ?
C12A C7A C8A 117.7(13) . . ?
C8B C7B C6B 127.0(14) . . ?
C8B C7B C12B 118.1(14) . . ?
C12B C7B C6B 114.9(13) . . ?
C8C C7C C6C 126.8(12) . . ?
C8C C7C C12C 116.1(14) . . ?
C12C C7C C6C 117.1(13) . . ?
C6D C7D C8D 120.2(12) . . ?
C12D C7D C6D 121.0(13) . . ?
C12D C7D C8D 118.8(13) . . ?
O2D C8A C7A 114.9(12) . . ?
C9A C8A O2D 122.9(12) . . ?
C9A C8A C7A 121.9(13) . . ?
C7B C8B O2A 114.1(13) . . ?
C7B C8B C9B 122.6(17) . . ?
C9B C8B O2A 123.0(16) . . ?
C7C C8C O2B 113.2(13) . . ?
C9C C8C O2B 126.0(14) . . ?
C9C C8C C7C 120.6(13) . . ?
O2C C8D C7D 116.1(12) . . ?
C9D C8D O2C 124.9(13) . . ?
C9D C8D C7D 118.8(14) . . ?
C8A C9A C10A 117.8(13) . . ?
C8A C9A C14D 120.5(13) . . ?
C10A C9A C14D 121.6(14) . . ?
C8B C9B C14A 119.0(16) . . ?
C10B C9B C8B 120.3(17) . . ?
C10B C9B C14A 120.7(15) . . ?
C8C C9C C10C 122.4(14) . . ?
C8C C9C C14B 117.3(12) . . ?
C10C C9C C14B 120.2(14) . . ?
C8D C9D C10D 120.2(14) . . ?
C8D C9D C14C 119.0(14) . . ?
C10D C9D C14C 120.8(13) . . ?
C11A C10A C9A 122.8(14) . . ?
C9B C10B C11B 121.6(15) . . ?
C9C C10C C11C 121.0(14) . . ?
C11D C10D C9D 121.5(13) . . ?
C10A C11A C12A 121.6(13) . . ?
C10A C11A C14A 119.7(14) . . ?
C12A C11A C14A 118.6(13) . . ?
C10B C11B C14B 122.1(14) . . ?
C12B C11B C10B 119.3(16) . . ?
C12B C11B C14B 118.6(16) . . ?
C10C C11C C14C 122.0(14) . . ?
C12C C11C C10C 115.0(13) . . ?
C12C C11C C14C 123.0(14) . . ?
C10D C11D C14D 119.4(14) . . ?
C12D C11D C10D 119.7(14) . . ?
C12D C11D C14D 120.6(14) . . ?
O1A C12A C7A 119.6(13) . . ?
O1A C12A C11A 122.5(12) . . ?
C11A C12A C7A 117.9(13) . . ?
O1B C12B C7B 118.5(13) . . ?
C11B C12B O1B 123.2(15) . . ?
C11B C12B C7B 118.0(16) . . ?
C7C C12C O1C 116.7(13) . . ?
C11C C12C O1C 118.5(12) . . ?
C11C C12C C7C 124.8(15) . . ?
O1D C12D C7D 117.4(12) . . ?
O1D C12D C11D 121.6(13) . . ?
C11D C12D C7D 121.0(14) . . ?
O1A C13A O2A 117.1(10) . . ?
O1B C13B O2B 116.5(13) . . ?
O1C C13C O2C 110.9(11) . . ?
O2D C13D O1D 113.4(10) . . ?
C9B C14A C11A 105.8(13) . . ?
C15A C14A C9B 119.1(16) . . ?
C15A C14A C11A 112.3(14) . . ?
C11B C14B C9C 107.3(13) . . ?
C15B C14B C9C 109.8(15) . . ?
C15B C14B C11B 118.7(17) . . ?
C11C C14C C9D 105.0(13) . . ?
C15C C14C C9D 115.4(15) . . ?
C15C C14C C11C 114.9(15) . . ?
C11D C14D C9A 110.4(13) . . ?
C11D C14D C15D 115.5(16) . . ?
C15D C14D C9A 113.5(15) . . ?
C14A C15A C16A 118.2(15) . . ?
C16B C15B C14B 116.7(16) . . ?
C16C C15C C14C 114.0(15) . . ?
C14D C15D C16D 116.7(16) . . ?
C17A C16A C15A 120.4(15) . . ?
C17B C16B C15B 110.3(15) . . ?
C17C C16C C15C 112.5(14) . . ?
C17D C16D C15D 111.5(14) . . ?
C18A C17A C16A 112.1(14) . . ?
C18B C17B C16B 93.0(14) . . ?
C16C C17C C18C 119.0(14) . . ?
C18D C17D C16D 113.8(14) . . ?
C17A C18A C19A 109.2(15) . . ?
C17C C18C C19C 125.6(16) . . ?
C17D C18D C19D 110.9(15) . . ?
C12E O1E C13E 115.8(10) . . ?
C12F O1F C13F 120.9(10) . . ?
C12G O1G C13G 114.8(11) . . ?
C12H O1H C13H 115.4(9) . . ?
C13E O2E C8F 115.9(10) . . ?
C8G O2F C13F 119.5(10) . . ?
C8H O2G C13G 115.4(11) . . ?
C8E O2H C13H 119.6(10) . . ?
C1E C6E C5E 120.0 . . ?
C1E C6E C7E 120.6(9) . . ?
C5E C6E C7E 119.4(9) . . ?
C2E C1E C6E 120.0 . . ?
F1E C2E C1E 122.1(10) . . ?
F1E C2E C3E 117.8(10) . . ?
C1E C2E C3E 120.0 . . ?
F2E C3E C2E 117.7(10) . . ?
F2E C3E C4E 122.2(10) . . ?
C4E C3E C2E 120.0 . . ?
F3E C4E C3E 117.7(10) . . ?
F3E C4E C5E 122.2(10) . . ?
C3E C4E C5E 120.0 . . ?
C4E C5E C6E 120.0 . . ?
C5F C6F C1F 120.0 . . ?
C5F C6F C7F 119.7(9) . . ?
C1F C6F C7F 120.3(9) . . ?
C6F C5F C4F 120.0 . . ?
F3F C4F C5F 118.7(10) . . ?
F3F C4F C3F 120.9(10) . . ?
C3F C4F C5F 120.0 . . ?
F2F C3F C4F 120.6(10) . . ?
F2F C3F C2F 119.4(10) . . ?
C4F C3F C2F 120.0 . . ?
F1F C2F C3F 117.6(10) . . ?
F1F C2F C1F 122.3(10) . . ?
C1F C2F C3F 120.0 . . ?
C2F C1F C6F 120.0 . . ?
C5G C6G C1G 120.0 . . ?
C5G C6G C7G 120.5(10) . . ?
C1G C6G C7G 119.5(10) . . ?
C6G C5G C4G 120.0 . . ?
F3G C4G C5G 122.8(10) . . ?
F3G C4G C3G 117.1(10) . . ?
C5G C4G C3G 120.0 . . ?
F2G C3G C4G 120.8(10) . . ?
F2G C3G C2G 119.1(10) . . ?
C2G C3G C4G 120.0 . . ?
F1G C2G C3G 119.3(10) . . ?
F1G C2G C1G 120.7(10) . . ?
C3G C2G C1G 120.0 . . ?
C2G C1G C6G 120.0 . . ?
C1H C6H C5H 120.0 . . ?
C1H C6H C7H 118.0(9) . . ?
C5H C6H C7H 122.0(9) . . ?
C6H C1H C2H 120.0 . . ?
C1H C2H F1H 122.8(9) . . ?
C1H C2H C3H 120.0 . . ?
C3H C2H F1H 117.1(9) . . ?
F2H C3H C2H 120.4(10) . . ?
F2H C3H C4H 119.5(10) . . ?
C2H C3H C4H 120.0 . . ?
F3H C4H C3H 117.9(10) . . ?
F3H C4H C5H 121.7(10) . . ?
C5H C4H C3H 120.0 . . ?
C4H C5H C6H 120.0 . . ?
C8E C7E C6E 121.4(12) . . ?
C12E C7E C6E 123.2(13) . . ?
C12E C7E C8E 115.3(13) . . ?
C8F C7F C6F 118.2(13) . . ?
C12F C7F C6F 121.9(13) . . ?
C12F C7F C8F 119.7(14) . . ?
C6G C7G C12G 120.1(13) . . ?
C8G C7G C6G 123.3(13) . . ?
C8G C7G C12G 116.6(14) . . ?
C6H C7H C8H 122.3(12) . . ?
C12H C7H C6H 120.6(11) . . ?
C12H C7H C8H 117.1(13) . . ?
O2H C8E C7E 118.5(12) . . ?
O2H C8E C9E 118.8(12) . . ?
C7E C8E C9E 122.6(13) . . ?
C7F C8F O2E 117.6(13) . . ?
C9F C8F O2E 120.6(14) . . ?
C9F C8F C7F 121.8(15) . . ?
O2F C8G C7G 117.3(14) . . ?
O2F C8G C9G 121.1(14) . . ?
C7G C8G C9G 121.1(15) . . ?
O2G C8H C7H 113.7(12) . . ?
C9H C8H O2G 127.0(12) . . ?
C9H C8H C7H 118.6(14) . . ?
C8E C9E C14H 120.9(14) . . ?
C10E C9E C8E 115.7(14) . . ?
C10E C9E C14H 123.4(15) . . ?
C8F C9F C10F 118.4(14) . . ?
C8F C9F C14E 124.1(15) . . ?
C10F C9F C14E 117.3(15) . . ?
C8G C9G C14F 118.4(16) . . ?
C10G C9G C8G 118.7(14) . . ?
C10G C9G C14F 122.1(17) . . ?
C8H C9H C10H 122.8(13) . . ?
C8H C9H C14G 114.6(15) . . ?
C10H C9H C14G 122.2(15) . . ?
C9E C10E C11E 123.7(14) . . ?
C9F C10F C11F 118.7(13) . . ?
C11G C10G C9G 119.9(15) . . ?
C11H C10H C9H 121.4(14) . . ?
C10E C11E C14E 120.2(15) . . ?
C12E C11E C10E 117.9(13) . . ?
C12E C11E C14E 121.7(15) . . ?
C10F C11F C14F 118.1(15) . . ?
C12F C11F C10F 117.9(14) . . ?
C12F C11F C14F 123.9(17) . . ?
C10G C11G C14G 118.2(16) . . ?
C12G C11G C10G 123.2(16) . . ?
C12G C11G C14G 118.6(16) . . ?
C10H C11H C12H 119.7(14) . . ?
C10H C11H C14H 124.1(15) . . ?
C12H C11H C14H 115.6(14) . . ?
C7E C12E O1E 115.3(13) . . ?
C11E C12E O1E 119.7(12) . . ?
C11E C12E C7E 124.8(15) . . ?
C7F C12F O1F 117.8(13) . . ?
C11F C12F O1F 118.6(14) . . ?
C11F C12F C7F 123.0(16) . . ?
O1G C12G C7G 116.8(14) . . ?
C11G C12G O1G 122.9(15) . . ?
C11G C12G C7G 120.3(16) . . ?
O1H C12H C7H 117.4(12) . . ?
O1H C12H C11H 122.7(13) . . ?
C11H C12H C7H 119.7(12) . . ?
O2E C13E O1E 112.9(12) . . ?
O2F C13F O1F 114.4(12) . . ?
O2G C13G O1G 111.1(11) . . ?
O2H C13H O1H 112.2(11) . . ?
C9F C14E C11E 109.9(12) . . ?
C15E C14E C9F 117.7(17) . . ?
C15E C14E C11E 113.6(15) . . ?
C9G C14F C15F 114(2) . . ?
C11F C14F C9G 112.7(18) . . ?
C11F C14F C15F 116(2) . . ?
C9H C14G C11G 106.2(15) . . ?
C15G C14G C9H 111.7(19) . . ?
C15G C14G C11G 115.7(19) . . ?
C9E C14H C11H 107.6(17) . . ?
C15H C14H C9E 115(2) . . ?
C15H C14H C11H 109.0(18) . . ?
C16E C15E C14E 113.4(17) . . ?
C14G C15G C16G 125(2) . . ?
C16H C15H C14H 113.7(19) . . ?
C15E C16E C17E 114.0(19) . . ?
C16F C15F C14F 115(2) . . ?
C15G C16G C17G 132(2) . . ?
C15H C16H C17H 111.9(19) . . ?
C16E C17E C18E 114(2) . . ?
C17F C16F C15F 126(2) . . ?
C18H C17H C16H 113.8(19) . . ?
C17H C18H C19H 113.0(19) . . ?
N2S C3S C4S 170(4) . . ?
N1S C1S C2S 175(3) . . ?
C18G C17G C16G 168(2) . . ?
C17E C18E C19E 117(2) . . ?
C16F C17F C18F 103(2) . . ?
C19G C18G C17G 107.4(19) . . ?
C19F C18F C17F 120(2) . . ?
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
F1A C2A 1.375(13) . ?
F1B C2B 1.308(13) . ?
F1C C2C 1.376(13) . ?
F1D C2D 1.302(12) . ?
F2A C3A 1.344(13) . ?
F2B C3B 1.312(12) . ?
F2C C3C 1.334(13) . ?
F2D C3D 1.382(12) . ?
F3A C4A 1.317(14) . ?
F3B C4B 1.316(12) . ?
F3C C4C 1.313(14) . ?
F3D C4D 1.364(12) . ?
O1A C12A 1.350(14) . ?
O1A C13A 1.389(15) . ?
O1B C12B 1.374(17) . ?
O1B C13B 1.354(16) . ?
O1C C12C 1.421(16) . ?
O1C C13C 1.427(15) . ?
O1D C12D 1.345(15) . ?
O1D C13D 1.415(15) . ?
O2A C8B 1.419(17) . ?
O2A C13A 1.406(14) . ?
O2B C8C 1.395(15) . ?
O2B C13B 1.463(17) . ?
O2C C8D 1.376(15) . ?
O2C C13C 1.481(14) . ?
O2D C8A 1.388(15) . ?
O2D C13D 1.410(14) . ?
C6A C5A 1.3900 . ?
C6A C1A 1.3900 . ?
C6A C7A 1.456(15) . ?
C5A C4A 1.3900 . ?
C4A C3A 1.3900 . ?
C3A C2A 1.3900 . ?
C2A C1A 1.3900 . ?
C6B C1B 1.3900 . ?
C6B C5B 1.3900 . ?
C6B C7B 1.527(15) . ?
C1B C2B 1.3900 . ?
C2B C3B 1.3900 . ?
C3B C4B 1.3900 . ?
C4B C5B 1.3900 . ?
C6C C1C 1.3900 . ?
C6C C5C 1.3900 . ?
C6C C7C 1.501(16) . ?
C1C C2C 1.3900 . ?
C2C C3C 1.3900 . ?
C3C C4C 1.3900 . ?
C4C C5C 1.3900 . ?
C6D C5D 1.3900 . ?
C6D C1D 1.3900 . ?
C6D C7D 1.459(14) . ?
C5D C4D 1.3900 . ?
C4D C3D 1.3900 . ?
C3D C2D 1.3900 . ?
C2D C1D 1.3900 . ?
C7A C8A 1.440(17) . ?
C7A C12A 1.421(17) . ?
C7B C8B 1.328(19) . ?
C7B C12B 1.48(2) . ?
C7C C8C 1.373(18) . ?
C7C C12C 1.420(17) . ?
C7D C8D 1.482(18) . ?
C7D C12D 1.397(17) . ?
C8A C9A 1.349(17) . ?
C8B C9B 1.349(18) . ?
C8C C9C 1.346(18) . ?
C8D C9D 1.361(17) . ?
C9A C10A 1.366(16) . ?
C9A C14D 1.53(2) . ?
C9B C10B 1.284(18) . ?
C9B C14A 1.53(2) . ?
C9C C10C 1.348(17) . ?
C9C C14B 1.62(2) . ?
C9D C10D 1.405(17) . ?
C9D C14C 1.58(2) . ?
C10A C11A 1.359(16) . ?
C10B C11B 1.444(19) . ?
C10C C11C 1.415(18) . ?
C10D C11D 1.394(17) . ?
C11A C12A 1.372(17) . ?
C11A C14A 1.60(2) . ?
C11B C12B 1.310(18) . ?
C11B C14B 1.54(2) . ?
C11C C12C 1.358(18) . ?
C11C C14C 1.50(2) . ?
C11D C12D 1.373(17) . ?
C11D C14D 1.51(2) . ?
C14A C15A 1.508(9) . ?
C14B C15B 1.517(9) . ?
C14C C15C 1.502(9) . ?
C14D C15D 1.512(9) . ?
C15A C16A 1.512(9) . ?
C15B C16B 1.511(9) . ?
C15C C16C 1.496(9) . ?
C15D C16D 1.512(9) . ?
C16A C17A 1.495(9) . ?
C16B C17B 1.503(9) . ?
C16C C17C 1.493(9) . ?
C16D C17D 1.511(9) . ?
C17A C18A 1.489(9) . ?
C17B C18B 1.496(9) . ?
C17C C18C 1.494(9) . ?
C17D C18D 1.490(9) . ?
C18A C19A 1.504(9) . ?
C18C C19C 1.494(9) . ?
C18D C19D 1.496(9) . ?
F1E C2E 1.335(13) . ?
F1F C2F 1.283(12) . ?
F1G C2G 1.314(13) . ?
F1H C2H 1.394(12) . ?
F2E C3E 1.317(12) . ?
F2F C3F 1.367(12) . ?
F2G C3G 1.363(13) . ?
F2H C3H 1.373(12) . ?
F3E C4E 1.286(13) . ?
F3F C4F 1.323(13) . ?
F3G C4G 1.296(13) . ?
F3H C4H 1.310(13) . ?
O1E C12E 1.401(16) . ?
O1E C13E 1.440(16) . ?
O1F C12F 1.399(16) . ?
O1F C13F 1.446(17) . ?
O1G C12G 1.374(17) . ?
O1G C13G 1.458(15) . ?
O1H C12H 1.367(14) . ?
O1H C13H 1.469(15) . ?
O2E C8F 1.447(17) . ?
O2E C13E 1.390(15) . ?
O2F C8G 1.362(16) . ?
O2F C13F 1.411(16) . ?
O2G C8H 1.390(16) . ?
O2G C13G 1.445(16) . ?
O2H C8E 1.393(15) . ?
O2H C13H 1.414(15) . ?
C6E C1E 1.3900 . ?
C6E C5E 1.3900 . ?
C6E C7E 1.477(15) . ?
C1E C2E 1.3900 . ?
C2E C3E 1.3900 . ?
C3E C4E 1.3900 . ?
C4E C5E 1.3900 . ?
C6F C5F 1.3900 . ?
C6F C1F 1.3900 . ?
C6F C7F 1.533(15) . ?
C5F C4F 1.3900 . ?
C4F C3F 1.3900 . ?
C3F C2F 1.3900 . ?
C2F C1F 1.3900 . ?
C6G C5G 1.3900 . ?
C6G C1G 1.3900 . ?
C6G C7G 1.459(16) . ?
C5G C4G 1.3900 . ?
C4G C3G 1.3900 . ?
C3G C2G 1.3900 . ?
C2G C1G 1.3900 . ?
C6H C1H 1.3900 . ?
C6H C5H 1.3900 . ?
C6H C7H 1.441(14) . ?
C1H C2H 1.3900 . ?
C2H C3H 1.3900 . ?
C3H C4H 1.3900 . ?
C4H C5H 1.3900 . ?
C7E C8E 1.419(18) . ?
C7E C12E 1.370(17) . ?
C7F C8F 1.398(19) . ?
C7F C12F 1.340(18) . ?
C7G C8G 1.409(19) . ?
C7G C12G 1.464(19) . ?
C7H C8H 1.448(17) . ?
C7H C12H 1.434(18) . ?
C8E C9E 1.435(18) . ?
C8F C9F 1.328(17) . ?
C8G C9G 1.410(19) . ?
C8H C9H 1.347(17) . ?
C9E C10E 1.359(16) . ?
C9E C14H 1.50(3) . ?
C9F C10F 1.434(18) . ?
C9F C14E 1.514(9) . ?
C9G C10G 1.392(18) . ?
C9G C14F 1.52(3) . ?
C9H C10H 1.357(17) . ?
C9H C14G 1.57(3) . ?
C10E C11E 1.390(18) . ?
C10F C11F 1.450(18) . ?
C10G C11G 1.379(18) . ?
C10H C11H 1.342(16) . ?
C11E C12E 1.355(18) . ?
C11E C14E 1.515(9) . ?
C11F C12F 1.330(18) . ?
C11F C14F 1.49(3) . ?
C11G C12G 1.314(19) . ?
C11G C14G 1.63(3) . ?
C11H C12H 1.406(17) . ?
C11H C14H 1.54(3) . ?
C14E C15E 1.510(9) . ?
C14F C15F 1.59(3) . ?
C14G C15G 1.495(10) . ?
C14H C15H 1.501(10) . ?
C15E C16E 1.495(10) . ?
C15G C16G 1.505(10) . ?
C15H C16H 1.497(10) . ?
C16E C17E 1.502(10) . ?
C15F C16F 1.512(10) . ?
C16G C17G 1.517(9) . ?
C16H C17H 1.508(9) . ?
C17E C18E 1.508(10) . ?
C16F C17F 1.500(9) . ?
C17H C18H 1.500(10) . ?
C18H C19H 1.511(9) . ?
N2S C3S 1.123(16) . ?
C4S C3S 1.493(10) . ?
N1S C1S 1.201(16) . ?
C1S C2S 1.476(10) . ?
C17G C18G 1.509(10) . ?
C18E C19E 1.511(10) . ?
C17F C18F 1.503(10) . ?
C18G C19G 1.501(10) . ?
C18F C19F 1.502(10) . ?
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 C1A C6A 176.4(10) . . . . ?
F1B C2B C3B F2B 3.2(13) . . . . ?
F1B C2B C3B C4B 179.6(12) . . . . ?
F1C C2C C3C F2C -7.8(11) . . . . ?
F1C C2C C3C C4C -179.3(10) . . . . ?
F1D C2D C1D C6D -180.0(12) . . . . ?
F2A C3A C2A F1A -3.9(11) . . . . ?
F2A C3A C2A C1A 172.4(10) . . . . ?
F2B C3B C4B F3B 1.2(13) . . . . ?
F2B C3B C4B C5B 176.4(12) . . . . ?
F2C C3C C4C F3C 1.4(11) . . . . ?
F2C C3C C4C C5C -171.9(10) . . . . ?
F2D C3D C2D F1D -0.9(12) . . . . ?
F2D C3D C2D C1D 179.1(12) . . . . ?
F3A C4A C3A F2A 5.2(11) . . . . ?
F3A C4A C3A C2A 177.1(10) . . . . ?
F3B C4B C5B C6B 175.1(11) . . . . ?
F3C C4C C5C C6C -173.1(11) . . . . ?
F3D C4D C3D F2D -4.5(12) . . . . ?
F3D C4D C3D C2D 174.6(11) . . . . ?
O2A C8B C9B C10B -173.4(11) . . . . ?
O2A C8B C9B C14A 7.1(19) . . . . ?
O2B C8C C9C C10C -178.7(13) . . . . ?
O2B C8C C9C C14B 3(2) . . . . ?
O2C C8D C9D C10D -174.0(10) . . . . ?
O2C C8D C9D C14C 7.2(18) . . . . ?
O2D C8A C9A C10A -178.7(11) . . . . ?
O2D C8A C9A C14D 5(2) . . . . ?
C6A C5A C4A F3A -176.7(11) . . . . ?
C6A C5A C4A C3A 0.0 . . . . ?
C6A C7A C8A O2D -6.0(17) . . . . ?
C6A C7A C8A C9A -179.9(12) . . . . ?
C6A C7A C12A O1A 4.4(18) . . . . ?
C6A C7A C12A C11A -176.7(12) . . . . ?
C5A C6A C1A C2A 0.0 . . . . ?
C5A C6A C7A C8A 113.8(12) . . . . ?
C5A C6A C7A C12A -69.8(13) . . . . ?
C5A C4A C3A F2A -171.9(11) . . . . ?
C5A C4A C3A C2A 0.0 . . . . ?
C4A C3A C2A F1A -176.3(10) . . . . ?
C4A C3A C2A C1A 0.0 . . . . ?
C3A C2A C1A C6A 0.0 . . . . ?
C1A C6A C5A C4A 0.0 . . . . ?
C1A C6A C7A C8A -68.6(14) . . . . ?
C1A C6A C7A C12A 107.8(12) . . . . ?
C6B C1B C2B F1B -179.5(12) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
C6B C7B C8B O2A -5.5(18) . . . . ?
C6B C7B C8B C9B -179.6(11) . . . . ?
C6B C7B C12B O1B 4.6(16) . . . . ?
C6B C7B C12B C11B 179.1(11) . . . . ?
C1B C6B C5B C4B 0.0 . . . . ?
C1B C6B C7B C8B -56.5(16) . . . . ?
C1B C6B C7B C12B 121.7(10) . . . . ?
C1B C2B C3B F2B -176.4(12) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C3B C4B F3B -175.1(11) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C5B C6B C1B C2B 0.0 . . . . ?
C5B C6B C7B C8B 122.4(12) . . . . ?
C5B C6B C7B C12B -59.4(12) . . . . ?
C6C C1C C2C F1C 179.3(10) . . . . ?
C6C C1C C2C C3C 0.0 . . . . ?
C6C C7C C8C O2B 0(2) . . . . ?
C6C C7C C8C C9C -176.0(13) . . . . ?
C6C C7C C12C O1C -2.9(18) . . . . ?
C6C C7C C12C C11C 178.7(13) . . . . ?
C1C C6C C5C C4C 0.0 . . . . ?
C1C C6C C7C C8C -66.0(16) . . . . ?
C1C C6C C7C C12C 114.9(12) . . . . ?
C1C C2C C3C F2C 171.5(11) . . . . ?
C1C C2C C3C C4C 0.0 . . . . ?
C2C C3C C4C F3C 173.3(10) . . . . ?
C2C C3C C4C C5C 0.0 . . . . ?
C3C C4C C5C C6C 0.0 . . . . ?
C5C C6C C1C C2C 0.0 . . . . ?
C5C C6C C7C C8C 115.5(14) . . . . ?
C5C C6C C7C C12C -63.5(14) . . . . ?
C6D C5D C4D F3D -174.5(12) . . . . ?
C6D C5D C4D C3D 0.0 . . . . ?
C6D C7D C8D O2C -8.6(15) . . . . ?
C6D C7D C8D C9D 177.7(10) . . . . ?
C6D C7D C12D O1D 5.0(16) . . . . ?
C6D C7D C12D C11D -178.0(10) . . . . ?
C5D C6D C1D C2D 0.0 . . . . ?
C5D C6D C7D C8D 113.4(10) . . . . ?
C5D C6D C7D C12D -68.5(13) . . . . ?
C5D C4D C3D F2D -179.1(12) . . . . ?
C5D C4D C3D C2D 0.0 . . . . ?
C4D C3D C2D F1D 180.0(12) . . . . ?
C4D C3D C2D C1D 0.0 . . . . ?
C3D C2D C1D C6D 0.0 . . . . ?
C1D C6D C5D C4D 0.0 . . . . ?
C1D C6D C7D C8D -68.5(13) . . . . ?
C1D C6D C7D C12D 109.5(11) . . . . ?
C7A C6A C5A C4A 177.7(10) . . . . ?
C7A C6A C1A C2A -177.6(10) . . . . ?
C7A C8A C9A C10A -5.3(19) . . . . ?
C7A C8A C9A C14D 178.4(14) . . . . ?
C7B C6B C1B C2B 178.9(11) . . . . ?
C7B C6B C5B C4B -178.9(11) . . . . ?
C7B C8B C9B C10B 0(2) . . . . ?
C7B C8B C9B C14A -179.3(13) . . . . ?
C7C C6C C1C C2C -178.5(10) . . . . ?
C7C C6C C5C C4C 178.5(10) . . . . ?
C7C C8C C9C C10C -4(2) . . . . ?
C7C C8C C9C C14B 178.3(14) . . . . ?
C7D C6D C5D C4D 178.0(12) . . . . ?
C7D C6D C1D C2D -178.1(11) . . . . ?
C7D C8D C9D C10D -0.9(16) . . . . ?
C7D C8D C9D C14C -179.7(11) . . . . ?
C8A O2D C13D O1D 92.6(13) . . . . ?
C8A C7A C12A O1A -179.0(11) . . . . ?
C8A C7A C12A C11A -0.1(18) . . . . ?
C8A C9A C10A C11A 4(2) . . . . ?
C8A C9A C14D C11D 82.2(19) . . . . ?
C8A C9A C14D C15D -146.4(15) . . . . ?
C8B O2A C13A O1A 85.1(14) . . . . ?
C8B C7B C12B O1B -177.0(11) . . . . ?
C8B C7B C12B C11B -2.5(18) . . . . ?
C8B C9B C10B C11B -2.4(19) . . . . ?
C8B C9B C14A C11A 82.3(16) . . . . ?
C8B C9B C14A C15A -150.2(16) . . . . ?
C8C O2B C13B O1B 86.5(16) . . . . ?
C8C C7C C12C O1C 178.0(12) . . . . ?
C8C C7C C12C C11C 0(2) . . . . ?
C8C C9C C10C C11C 1(2) . . . . ?
C8C C9C C14B C11B 85.7(18) . . . . ?
C8C C9C C14B C15B -144.1(15) . . . . ?
C8D O2C C13C O1C 88.5(13) . . . . ?
C8D C7D C12D O1D -177.0(10) . . . . ?
C8D C7D C12D C11D 0.0(16) . . . . ?
C8D C9D C10D C11D 2.6(17) . . . . ?
C8D C9D C14C C11C 83.1(16) . . . . ?
C8D C9D C14C C15C -149.3(15) . . . . ?
C9A C10A C11A C12A 0(2) . . . . ?
C9A C10A C11A C14A -177.6(13) . . . . ?
C9A C14D C15D C16D 66(2) . . . . ?
C9B C10B C11B C12B 2.0(19) . . . . ?
C9B C10B C11B C14B -179.1(13) . . . . ?
C9B C14A C15A C16A -178.1(17) . . . . ?
C9C C10C C11C C12C 1(2) . . . . ?
C9C C10C C11C C14C -176.8(15) . . . . ?
C9C C14B C15B C16B 65(2) . . . . ?
C9D C10D C11D C12D -2.9(17) . . . . ?
C9D C10D C11D C14D -176.2(12) . . . . ?
C9D C14C C15C C16C 179.6(16) . . . . ?
C10A C9A C14D C11D -93.9(15) . . . . ?
C10A C9A C14D C15D 38(2) . . . . ?
C10A C11A C12A O1A 177.4(11) . . . . ?
C10A C11A C12A C7A -1.4(19) . . . . ?
C10A C11A C14A C9B 90.2(15) . . . . ?
C10A C11A C14A C15A -41(2) . . . . ?
C10B C9B C14A C11A -97.2(15) . . . . ?
C10B C9B C14A C15A 30(2) . . . . ?
C10B C11B C12B O1B 174.7(11) . . . . ?
C10B C11B C12B C7B 0.5(18) . . . . ?
C10B C11B C14B C9C 95.9(15) . . . . ?
C10B C11B C14B C15B -29(2) . . . . ?
C10C C9C C14B C11B -92.4(16) . . . . ?
C10C C9C C14B C15B 38(2) . . . . ?
C10C C11C C12C O1C 180.0(11) . . . . ?
C10C C11C C12C C7C -2(2) . . . . ?
C10C C11C C14C C9D 91.1(16) . . . . ?
C10C C11C C14C C15C -37(2) . . . . ?
C10D C9D C14C C11C -95.6(14) . . . . ?
C10D C9D C14C C15C 32(2) . . . . ?
C10D C11D C12D O1D 178.4(10) . . . . ?
C10D C11D C12D C7D 1.6(17) . . . . ?
C10D C11D C14D C9A 92.7(15) . . . . ?
C10D C11D C14D C15D -38(2) . . . . ?
C11A C14A C15A C16A -54(2) . . . . ?
C11B C14B C15B C16B -171.5(16) . . . . ?
C11C C14C C15C C16C -58(2) . . . . ?
C11D C14D C15D C16D -165.0(15) . . . . ?
C12A O1A C13A O2A -89.3(13) . . . . ?
C12A C7A C8A O2D 177.5(11) . . . . ?
C12A C7A C8A C9A 3.6(19) . . . . ?
C12A C11A C14A C9B -87.1(18) . . . . ?
C12A C11A C14A C15A 141.4(16) . . . . ?
C12B O1B C13B O2B -92.8(15) . . . . ?
C12B C7B C8B O2A 176.3(10) . . . . ?
C12B C7B C8B C9B 2.3(19) . . . . ?
C12B C11B C14B C9C -85.2(16) . . . . ?
C12B C11B C14B C15B 149.8(15) . . . . ?
C12C O1C C13C O2C -93.7(12) . . . . ?
C12C C7C C8C O2B 178.7(11) . . . . ?
C12C C7C C8C C9C 3(2) . . . . ?
C12C C11C C14C C9D -86.6(19) . . . . ?
C12C C11C C14C C15C 145.4(17) . . . . ?
C12D O1D C13D O2D -95.2(13) . . . . ?
C12D C7D C8D O2C 173.3(10) . . . . ?
C12D C7D C8D C9D -0.3(16) . . . . ?
C12D C11D C14D C9A -80.6(17) . . . . ?
C12D C11D C14D C15D 149.0(14) . . . . ?
C13A O1A C12A C7A -98.8(14) . . . . ?
C13A O1A C12A C11A 82.4(15) . . . . ?
C13A O2A C8B C7B 106.8(13) . . . . ?
C13A O2A C8B C9B -79.1(15) . . . . ?
C13B O1B C12B C7B -102.8(14) . . . . ?
C13B O1B C12B C11B 83.0(16) . . . . ?
C13B O2B C8C C7C 111.2(15) . . . . ?
C13B O2B C8C C9C -73.5(18) . . . . ?
C13C O1C C12C C7C -93.9(14) . . . . ?
C13C O1C C12C C11C 84.6(15) . . . . ?
C13C O2C C8D C7D 105.2(12) . . . . ?
C13C O2C C8D C9D -81.5(14) . . . . ?
C13D O1D C12D C7D -99.7(12) . . . . ?
C13D O1D C12D C11D 83.3(14) . . . . ?
C13D O2D C8A C7A 106.9(13) . . . . ?
C13D O2D C8A C9A -79.3(16) . . . . ?
C14A C9B C10B C11B 177.1(12) . . . . ?
C14A C11A C12A O1A -5(2) . . . . ?
C14A C11A C12A C7A 175.9(13) . . . . ?
C14A C15A C16A C17A 178.9(18) . . . . ?
C14B C9C C10C C11C 179.4(14) . . . . ?
C14B C11B C12B O1B -4(2) . . . . ?
C14B C11B C12B C7B -178.4(12) . . . . ?
C14B C15B C16B C17B 170.1(16) . . . . ?
C14C C9D C10D C11D -178.7(12) . . . . ?
C14C C11C C12C O1C -2(2) . . . . ?
C14C C11C C12C C7C 176.3(15) . . . . ?
C14C C15C C16C C17C 177.5(16) . . . . ?
C14D C9A C10A C11A 180.0(14) . . . . ?
C14D C11D C12D O1D -8.3(18) . . . . ?
C14D C11D C12D C7D 174.8(12) . . . . ?
C14D C15D C16D C17D -179.3(16) . . . . ?
C15A C16A C17A C18A 175.6(18) . . . . ?
C15B C16B C17B C18B -165.2(16) . . . . ?
C15C C16C C17C C18C -161.5(19) . . . . ?
C15D C16D C17D C18D -166.0(16) . . . . ?
C16A C17A C18A C19A 175.7(16) . . . . ?
C16C C17C C18C C19C 176.7(19) . . . . ?
C16D C17D C18D C19D 173.2(16) . . . . ?
F1E C2E C3E F2E 0.0(12) . . . . ?
F1E C2E C3E C4E -177.0(11) . . . . ?
F1F C2F C1F C6F 176.1(11) . . . . ?
F1G C2G C1G C6G 178.5(11) . . . . ?
F1H C2H C3H F2H 0.6(11) . . . . ?
F1H C2H C3H C4H -176.4(10) . . . . ?
F2E C3E C4E F3E -0.2(12) . . . . ?
F2E C3E C4E C5E -176.8(11) . . . . ?
F2F C3F C2F F1F 4.6(12) . . . . ?
F2F C3F C2F C1F -179.2(11) . . . . ?
F2G C3G C2G F1G 4.6(11) . . . . ?
F2G C3G C2G C1G -176.9(11) . . . . ?
F2H C3H C4H F3H -3.8(12) . . . . ?
F2H C3H C4H C5H -177.0(11) . . . . ?
F3E C4E C5E C6E -176.4(12) . . . . ?
F3F C4F C3F F2F -8.2(12) . . . . ?
F3F C4F C3F C2F 172.7(11) . . . . ?
F3G C4G C3G F2G -1.1(12) . . . . ?
F3G C4G C3G C2G -178.0(11) . . . . ?
F3H C4H C5H C6H -172.9(11) . . . . ?
O2E C8F C9F C10F -179.6(11) . . . . ?
O2E C8F C9F C14E 6(2) . . . . ?
O2F C8G C9G C10G -178.1(11) . . . . ?
O2F C8G C9G C14F 12(2) . . . . ?
O2G C8H C9H C10H -177.9(13) . . . . ?
O2G C8H C9H C14G 9(2) . . . . ?
O2H C8E C9E C10E -175.3(11) . . . . ?
O2H C8E C9E C14H 3(2) . . . . ?
C6E C1E C2E F1E 176.8(11) . . . . ?
C6E C1E C2E C3E 0.0 . . . . ?
C6E C7E C8E O2H -7.4(18) . . . . ?
C6E C7E C8E C9E 175.6(11) . . . . ?
C6E C7E C12E O1E 7.8(18) . . . . ?
C6E C7E C12E C11E -176.9(12) . . . . ?
C1E C6E C5E C4E 0.0 . . . . ?
C1E C6E C7E C8E -60.8(14) . . . . ?
C1E C6E C7E C12E 115.5(12) . . . . ?
C1E C2E C3E F2E 176.9(11) . . . . ?
C1E C2E C3E C4E 0.0 . . . . ?
C2E C3E C4E F3E 176.6(11) . . . . ?
C2E C3E C4E C5E 0.0 . . . . ?
C3E C4E C5E C6E 0.0 . . . . ?
C5E C6E C1E C2E 0.0 . . . . ?
C5E C6E C7E C8E 120.4(11) . . . . ?
C5E C6E C7E C12E -63.3(14) . . . . ?
C6F C5F C4F F3F -172.8(11) . . . . ?
C6F C5F C4F C3F 0.0 . . . . ?
C6F C7F C8F O2E -0.8(17) . . . . ?
C6F C7F C8F C9F -179.1(12) . . . . ?
C6F C7F C12F O1F -5.5(19) . . . . ?
C6F C7F C12F C11F -176.9(12) . . . . ?
C5F C6F C1F C2F 0.0 . . . . ?
C5F C6F C7F C8F 99.3(12) . . . . ?
C5F C6F C7F C12F -75.0(15) . . . . ?
C5F C4F C3F F2F 179.2(11) . . . . ?
C5F C4F C3F C2F 0.0 . . . . ?
C4F C3F C2F F1F -176.3(11) . . . . ?
C4F C3F C2F C1F 0.0 . . . . ?
C3F C2F C1F C6F 0.0 . . . . ?
C1F C6F C5F C4F 0.0 . . . . ?
C1F C6F C7F C8F -82.7(13) . . . . ?
C1F C6F C7F C12F 103.0(13) . . . . ?
C6G C5G C4G F3G 177.8(11) . . . . ?
C6G C5G C4G C3G 0.0 . . . . ?
C6G C7G C8G O2F -7.2(18) . . . . ?
C6G C7G C8G C9G -179.1(12) . . . . ?
C6G C7G C12G O1G 5.6(17) . . . . ?
C6G C7G C12G C11G -177.2(12) . . . . ?
C5G C6G C1G C2G 0.0 . . . . ?
C5G C6G C7G C8G 122.6(12) . . . . ?
C5G C6G C7G C12G -59.6(13) . . . . ?
C5G C4G C3G F2G 176.8(11) . . . . ?
C5G C4G C3G C2G 0.0 . . . . ?
C4G C3G C2G F1G -178.5(11) . . . . ?
C4G C3G C2G C1G 0.0 . . . . ?
C3G C2G C1G C6G 0.0 . . . . ?
C1G C6G C5G C4G 0.0 . . . . ?
C1G C6G C7G C8G -55.8(14) . . . . ?
C1G C6G C7G C12G 122.1(11) . . . . ?
C6H C1H C2H F1H 176.2(11) . . . . ?
C6H C1H C2H C3H 0.0 . . . . ?
C6H C7H C8H O2G -4.9(18) . . . . ?
C6H C7H C8H C9H -176.3(12) . . . . ?
C6H C7H C12H O1H 3.8(18) . . . . ?
C6H C7H C12H C11H 178.6(12) . . . . ?
C1H C6H C5H C4H 0.0 . . . . ?
C1H C6H C7H C8H -78.6(14) . . . . ?
C1H C6H C7H C12H 101.8(12) . . . . ?
C1H C2H C3H F2H 176.9(11) . . . . ?
C1H C2H C3H C4H 0.0 . . . . ?
C2H C3H C4H F3H 173.2(11) . . . . ?
C2H C3H C4H C5H 0.0 . . . . ?
C3H C4H C5H C6H 0.0 . . . . ?
C5H C6H C1H C2H 0.0 . . . . ?
C5H C6H C7H C8H 99.4(13) . . . . ?
C5H C6H C7H C12H -80.2(14) . . . . ?
C7E C6E C1E C2E -178.8(10) . . . . ?
C7E C6E C5E C4E 178.8(10) . . . . ?
C7E C8E C9E C10E 1.7(18) . . . . ?
C7E C8E C9E C14H 179.5(15) . . . . ?
C7F C6F C5F C4F 178.0(11) . . . . ?
C7F C6F C1F C2F -178.0(11) . . . . ?
C7F C8F C9F C10F -1(2) . . . . ?
C7F C8F C9F C14E -175.6(13) . . . . ?
C7G C6G C5G C4G -178.3(10) . . . . ?
C7G C6G C1G C2G 178.3(10) . . . . ?
C7G C8G C9G C10G -6.5(19) . . . . ?
C7G C8G C9G C14F -176.2(15) . . . . ?
C7H C6H C1H C2H 178.0(10) . . . . ?
C7H C6H C5H C4H -178.0(11) . . . . ?
C7H C8H C9H C10H -8(2) . . . . ?
C7H C8H C9H C14G 179.5(14) . . . . ?
C8E O2H C13H O1H 89.5(14) . . . . ?
C8E C7E C12E O1E -175.7(11) . . . . ?
C8E C7E C12E C11E -0.4(19) . . . . ?
C8E C9E C10E C11E -1.0(19) . . . . ?
C8E C9E C14H C11H 88.6(19) . . . . ?
C8E C9E C14H C15H -149.5(17) . . . . ?
C8F O2E C13E O1E 90.5(14) . . . . ?
C8F C7F C12F O1F -179.6(11) . . . . ?
C8F C7F C12F C11F 9(2) . . . . ?
C8F C9F C10F C11F 3.5(19) . . . . ?
C8F C9F C14E C11E 81(2) . . . . ?
C8F C9F C14E C15E -146.7(18) . . . . ?
C8G O2F C13F O1F 87.8(15) . . . . ?
C8G C7G C12G O1G -176.4(11) . . . . ?
C8G C7G C12G C11G 0.8(19) . . . . ?
C8G C9G C10G C11G 6.3(19) . . . . ?
C8G C9G C14F C11F 78(2) . . . . ?
C8G C9G C14F C15F -147.3(17) . . . . ?
C8H O2G C13G O1G 88.9(14) . . . . ?
C8H C7H C12H O1H -175.8(11) . . . . ?
C8H C7H C12H C11H -1.1(19) . . . . ?
C8H C9H C10H C11H 10(2) . . . . ?
C8H C9H C14G C11G 82.2(19) . . . . ?
C8H C9H C14G C15G -150.9(18) . . . . ?
C9E C10E C11E C12E 0(2) . . . . ?
C9E C10E C11E C14E -175.1(13) . . . . ?
C9E C14H C15H C16H 66(3) . . . . ?
C9F C10F C11F C12F 0.4(18) . . . . ?
C9F C10F C11F C14F -177.0(16) . . . . ?
C9F C14E C15E C16E 68(3) . . . . ?
C9G C10G C11G C12G -3(2) . . . . ?
C9G C10G C11G C14G 179.5(13) . . . . ?
C9G C14F C15F C16F 51(3) . . . . ?
C9H C10H C11H C12H -7(2) . . . . ?
C9H C10H C11H C14H -178.5(16) . . . . ?
C9H C14G C15G C16G 66(3) . . . . ?
C10E C9E C14H C11H -93.8(18) . . . . ?
C10E C9E C14H C15H 28(3) . . . . ?
C10E C11E C12E O1E 176.2(11) . . . . ?
C10E C11E C12E C7E 1(2) . . . . ?
C10E C11E C14E C9F 95.2(18) . . . . ?
C10E C11E C14E C15E -39(2) . . . . ?
C10F C9F C14E C11E -93.1(17) . . . . ?
C10F C9F C14E C15E 39(2) . . . . ?
C10F C11F C12F O1F -178.0(11) . . . . ?
C10F C11F C12F C7F -7(2) . . . . ?
C10F C11F C14F C9G 90(2) . . . . ?
C10F C11F C14F C15F -43(3) . . . . ?
C10G C9G C14F C11F -91(2) . . . . ?
C10G C9G C14F C15F 43(3) . . . . ?
C10G C11G C12G O1G 176.0(12) . . . . ?
C10G C11G C12G C7G -1(2) . . . . ?
C10G C11G C14G C9H 90.7(17) . . . . ?
C10G C11G C14G C15G -34(3) . . . . ?
C10H C9H C14G C11G -90.6(18) . . . . ?
C10H C9H C14G C15G 36(3) . . . . ?
C10H C11H C12H O1H 177.5(12) . . . . ?
C10H C11H C12H C7H 3(2) . . . . ?
C10H C11H C14H C9E 86.8(18) . . . . ?
C10H C11H C14H C15H -39(3) . . . . ?
C11E C14E C15E C16E -162(2) . . . . ?
C11F C14F C15F C16F -176(2) . . . . ?
C11G C14G C15G C16G -172(2) . . . . ?
C11H C14H C15H C16H -172(2) . . . . ?
C12E O1E C13E O2E -94.5(14) . . . . ?
C12E C7E C8E O2H 176.0(11) . . . . ?
C12E C7E C8E C9E -1.0(18) . . . . ?
C12E C11E C14E C9F -79(2) . . . . ?
C12E C11E C14E C15E 146.3(18) . . . . ?
C12F O1F C13F O2F -87.5(14) . . . . ?
C12F C7F C8F O2E 173.6(12) . . . . ?
C12F C7F C8F C9F -5(2) . . . . ?
C12F C11F C14F C9G -87(2) . . . . ?
C12F C11F C14F C15F 139.5(19) . . . . ?
C12G O1G C13G O2G -92.8(15) . . . . ?
C12G C7G C8G O2F 174.9(11) . . . . ?
C12G C7G C8G C9G 3.0(18) . . . . ?
C12G C11G C14G C9H -87.3(19) . . . . ?
C12G C11G C14G C15G 148.2(19) . . . . ?
C12H O1H C13H O2H -90.4(13) . . . . ?
C12H C7H C8H O2G 174.7(11) . . . . ?
C12H C7H C8H C9H 3.3(19) . . . . ?
C12H C11H C14H C9E -84.6(19) . . . . ?
C12H C11H C14H C15H 149.6(18) . . . . ?
C13E O1E C12E C7E -99.6(13) . . . . ?
C13E O1E C12E C11E 84.9(15) . . . . ?
C13E O2E C8F C7F 101.8(14) . . . . ?
C13E O2E C8F C9F -80.0(16) . . . . ?
C13F O1F C12F C7F -95.2(15) . . . . ?
C13F O1F C12F C11F 76.6(16) . . . . ?
C13F O2F C8G C7G 104.5(15) . . . . ?
C13F O2F C8G C9G -83.6(16) . . . . ?
C13G O1G C12G C7G -97.7(14) . . . . ?
C13G O1G C12G C11G 85.2(16) . . . . ?
C13G O2G C8H C7H 104.4(12) . . . . ?
C13G O2G C8H C9H -85.1(17) . . . . ?
C13H O1H C12H C7H -97.9(14) . . . . ?
C13H O1H C12H C11H 87.6(15) . . . . ?
C13H O2H C8E C7E 103.2(14) . . . . ?
C13H O2H C8E C9E -79.7(15) . . . . ?
C14E C9F C10F C11F 178.1(12) . . . . ?
C14E C11E C12E O1E -9(2) . . . . ?
C14E C11E C12E C7E 175.8(13) . . . . ?
C14E C15E C16E C17E -179(2) . . . . ?
C14F C9G C10G C11G 175.6(15) . . . . ?
C14F C11F C12F O1F -1(2) . . . . ?
C14F C11F C12F C7F 170.5(18) . . . . ?
C14F C15F C16F C17F -163(2) . . . . ?
C14G C9H C10H C11H -177.8(15) . . . . ?
C14G C11G C12G O1G -6(2) . . . . ?
C14G C11G C12G C7G 176.9(13) . . . . ?
C14G C15G C16G C17G -169(3) . . . . ?
C14H C9E C10E C11E -178.7(16) . . . . ?
C14H C11H C12H O1H -11(2) . . . . ?
C14H C11H C12H C7H 174.9(15) . . . . ?
C14H C15H C16H C17H -175(2) . . . . ?
C15E C16E C17E C18E -57(3) . . . . ?
C15G C16G C17G C18G 72(13) . . . . ?
C15H C16H C17H C18H -55(3) . . . . ?
C16E C17E C18E C19E -69(3) . . . . ?
C15F C16F C17F C18F -53(3) . . . . ?
C16G C17G C18G C19G 155(11) . . . . ?
C16H C17H C18H C19H 176(2) . . . . ?
C16F C17F C18F C19F 25(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.472 -0.040 3687.6 745.7 ?
2 0.201 0.636 0.433 113.4 32.7 ?
3 0.201 0.864 -0.067 113.4 32.7 ?
4 0.799 0.136 0.067 113.4 32.7 ?
5 0.799 0.364 0.567 113.4 32.7 ?
