#------------------------------------------------------------------------------
#$Date: 2022-02-01 01:09:53 +0200 (Tue, 01 Feb 2022) $
#$Revision: 272358 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/62/1566206.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_1566206
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 H76 F4 O8, 3(C2 H3 N)'
_chemical_formula_sum            'C82 H85 F4 N3 O8'
_chemical_formula_weight         1316.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-09-24
_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                101.319(7)
_cell_angle_beta                 91.758(13)
_cell_angle_gamma                101.826(14)
_cell_formula_units_Z            2
_cell_length_a                   11.969(4)
_cell_length_b                   12.961(3)
_cell_length_c                   24.112(4)
_cell_measurement_reflns_used    9463
_cell_measurement_temperature    150
_cell_measurement_theta_max      66.91
_cell_measurement_theta_min      3.56
_cell_volume                     3580.1(16)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX2 V2014.9-0'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ 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  0.0796
_diffrn_reflns_av_unetI/netI     0.0706
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            64740
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.333
_diffrn_reflns_theta_max         67.333
_diffrn_reflns_theta_min         1.874
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.1974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1699 before and 0.1038 after correction. The Ratio of minimum to maximum transmission is 0.2622. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'whiteish colourless'
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_description       block
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.754
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.690
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         12398
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.688
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.1185
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3586
_refine_ls_wR_factor_ref         0.3817
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10477
_reflns_number_total             12398
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc07041j2.cif
_cod_data_source_block           sm213first_a
_cod_original_cell_volume        3580.1(14)
_cod_database_code               1566206
_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   0.966
_shelx_estimated_absorpt_t_min   0.960
_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. Rigid bond restraints
 C3C, F1C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3A, F1A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3B, F1B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3D, F1D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C3C \\sim F1C: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C3A \\sim F1A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C3B \\sim F1B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C3D \\sim F1D: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C3S) = Uanis(C4S) = Uanis(C5S) = Uanis(C6S)
Uanis(C1C) = Uanis(C2C) = Uanis(C3C) = Uanis(C4C) = Uanis(C5C) = Uanis(C6C)
Uanis(C1B) = Uanis(C2B) = Uanis(C3B) = Uanis(C4B) = Uanis(C5B) = Uanis(C6B)
Uanis(C19A) = Uanis(C19B) = Uanis(C19C) = Uanis(C19D)
4.a Ternary CH refined with riding coordinates:
 C14A(H14A), C14B(H14B), C14C(H14C), C14D(H14D)
4.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)
4.c Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C1B(H1B), C1C(H1C), C1D(H1D), C2A(H2A), C2B(H2B), C2C(H2C),
 C2D(H2D), C4A(H4A), C4B(H4B), C4C(H4C), C4D(H4D), C5A(H5A), C5B(H5B), C5C(H5C),
  C5D(H5D), C10A(H10A), C10B(H10B), C10C(H10C), C10D(H10D)
4.d Idealised Me refined as rotating group:
 C19A(H19A,H19B,H19C), C19B(H19D,H19E,H19F), C19C(H19G,H19H,H19I), C19D(H19J,
 H19K,H19L), C2S(H2SA,H2SB,H2SC), C4S(H4SA,H4SB,H4SC), C6S(H6SA,H6SB,H6SC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1A F -0.0316(2) 0.8750(2) 0.52329(11) 0.0770(8) Uani 1 1 d . U . . .
F1B F 0.7769(2) 1.07657(19) 0.42633(11) 0.0722(7) Uani 1 1 d . U . . .
F1C F 0.5042(5) 0.9092(3) 0.0226(2) 0.1334(16) Uani 1 1 d . U . . .
F1D F -0.1937(3) 0.7452(3) 0.08684(15) 0.0964(10) Uani 1 1 d . U . . .
O1A O 0.29547(18) 0.58804(18) 0.45095(9) 0.0410(5) Uani 1 1 d . . . . .
O1B O 0.69095(19) 0.64143(19) 0.26586(10) 0.0455(5) Uani 1 1 d . . . . .
O1C O 0.2849(2) 0.46989(19) 0.05274(9) 0.0442(5) Uani 1 1 d . . . . .
O1D O -0.10485(17) 0.42977(18) 0.23801(9) 0.0403(5) Uani 1 1 d . . . . .
O2A O 0.49094(19) 0.63019(19) 0.43377(9) 0.0446(5) Uani 1 1 d . . . . .
O2B O 0.63322(19) 0.60404(18) 0.16829(10) 0.0438(5) Uani 1 1 d . . . . .
O2C O 0.09122(19) 0.41702(18) 0.06880(9) 0.0412(5) Uani 1 1 d . . . . .
O2D O -0.05748(17) 0.46803(17) 0.33681(9) 0.0392(5) Uani 1 1 d . . . . .
C1A C 0.1209(3) 0.7276(3) 0.41984(17) 0.0541(8) Uani 1 1 d . . . . .
H1A H 0.176997 0.741669 0.393698 0.065 Uiso 1 1 calc R . . . .
C1B C 0.5919(3) 0.8290(3) 0.35063(17) 0.0560(4) Uani 1 1 d . . . . .
H1B H 0.526684 0.805848 0.324236 0.067 Uiso 1 1 calc R . . . .
C1C C 0.4270(5) 0.7271(4) 0.1164(2) 0.0753(6) Uani 1 1 d . . . . .
H1C H 0.389961 0.724093 0.150526 0.090 Uiso 1 1 calc R . . . .
C1D C -0.0173(4) 0.6195(3) 0.16386(18) 0.0579(9) Uani 1 1 d . . . . .
H1D H 0.041886 0.639075 0.193559 0.069 Uiso 1 1 calc R . . . .
C2A C 0.0831(4) 0.8127(3) 0.45309(19) 0.0612(10) Uani 1 1 d . . . . .
H2A H 0.113150 0.884853 0.449815 0.073 Uiso 1 1 calc R . . . .
C2B C 0.6382(3) 0.9391(3) 0.36890(17) 0.0560(4) Uani 1 1 d . . . . .
H2B H 0.606393 0.991132 0.354799 0.067 Uiso 1 1 calc R . . . .
C2C C 0.4365(5) 0.8173(4) 0.0930(2) 0.0753(6) Uani 1 1 d . . . . .
H2C H 0.403309 0.875438 0.109749 0.090 Uiso 1 1 calc R . . . .
C2D C -0.0633(5) 0.6992(4) 0.1464(2) 0.0716(12) Uani 1 1 d . . . . .
H2D H -0.036295 0.773109 0.163430 0.086 Uiso 1 1 calc R . . . .
C3A C 0.0031(3) 0.7912(3) 0.49013(16) 0.0555(9) Uani 1 1 d . U . . .
C3B C 0.7307(3) 0.9696(3) 0.40769(17) 0.0560(4) Uani 1 1 d . U . . .
C3C C 0.4949(5) 0.8212(4) 0.0449(2) 0.0753(6) Uani 1 1 d . U . . .
C3D C -0.1486(4) 0.6674(4) 0.10384(19) 0.0661(11) Uani 1 1 d . U . . .
C4A C -0.0453(4) 0.6880(4) 0.49542(18) 0.0636(10) Uani 1 1 d . . . . .
H4A H -0.102208 0.674849 0.521283 0.076 Uiso 1 1 calc R . . . .
C4B C 0.7799(3) 0.8966(3) 0.42659(17) 0.0560(4) Uani 1 1 d . . . . .
H4B H 0.846101 0.919745 0.452363 0.067 Uiso 1 1 calc R . . . .
C4C C 0.5360(5) 0.7366(4) 0.0184(2) 0.0753(6) Uani 1 1 d . . . . .
H4C H 0.572175 0.738771 -0.015992 0.090 Uiso 1 1 calc R . . . .
C4D C -0.1909(4) 0.5628(4) 0.07856(16) 0.0584(10) Uani 1 1 d . . . . .
H4D H -0.251579 0.543597 0.049636 0.070 Uiso 1 1 calc R . . . .
C5A C -0.0082(4) 0.6041(3) 0.46183(16) 0.0544(9) Uani 1 1 d . . . . .
H5A H -0.041372 0.531976 0.464036 0.065 Uiso 1 1 calc R . . . .
C5B C 0.7327(3) 0.7878(3) 0.40790(17) 0.0560(4) Uani 1 1 d . . . . .
H5B H 0.765805 0.735878 0.421432 0.067 Uiso 1 1 calc R . . . .
C5C C 0.5245(5) 0.6462(4) 0.0424(2) 0.0753(6) Uani 1 1 d . . . . .
H5C H 0.554786 0.586821 0.024580 0.090 Uiso 1 1 calc R . . . .
C5D C -0.1430(3) 0.4849(3) 0.09611(14) 0.0496(8) Uani 1 1 d . . . . .
H5D H -0.170245 0.411251 0.078590 0.060 Uiso 1 1 calc R . . . .
C6A C 0.0771(3) 0.6235(2) 0.42480(13) 0.0385(6) Uani 1 1 d . . . . .
C6B C 0.6383(3) 0.7547(3) 0.36989(17) 0.0560(4) Uani 1 1 d . . . . .
C6C C 0.4715(5) 0.6414(4) 0.0902(2) 0.0753(6) Uani 1 1 d . . . . .
C6D C -0.0565(3) 0.5131(3) 0.13863(13) 0.0419(7) Uani 1 1 d . . . . .
C7A C 0.1203(2) 0.5299(2) 0.39286(12) 0.0357(6) Uani 1 1 d . . . . .
C7B C 0.5884(2) 0.6364(2) 0.34912(13) 0.0392(7) Uani 1 1 d . . . . .
C7C C 0.4543(3) 0.5411(2) 0.11393(13) 0.0405(7) Uani 1 1 d . . . . .
C7D C -0.0018(2) 0.4283(2) 0.15525(13) 0.0375(6) Uani 1 1 d . . . . .
C8A C 0.0502(2) 0.4525(2) 0.35013(12) 0.0355(6) Uani 1 1 d . . . . .
C8B C 0.5156(3) 0.5765(3) 0.38079(13) 0.0413(7) Uani 1 1 d . . . . .
C8C C 0.5330(3) 0.5246(2) 0.15337(13) 0.0404(7) Uani 1 1 d . . . . .
C8D C 0.0757(3) 0.3855(2) 0.11995(12) 0.0378(6) Uani 1 1 d . . . . .
C9A C 0.0856(2) 0.3596(2) 0.32291(12) 0.0346(6) Uani 1 1 d . . . . .
C9B C 0.4709(3) 0.4665(3) 0.36224(13) 0.0393(7) Uani 1 1 d . . . . .
C9C C 0.5173(3) 0.4310(2) 0.17463(13) 0.0374(6) Uani 1 1 d . . . . .
C9D C 0.1340(2) 0.3104(2) 0.13420(12) 0.0359(6) Uani 1 1 d . . . . .
C10A C 0.1931(3) 0.3474(2) 0.33849(12) 0.0372(6) Uani 1 1 d . . . . .
H10A H 0.218101 0.285429 0.319762 0.045 Uiso 1 1 calc R . . . .
C10B C 0.5016(3) 0.4158(2) 0.31033(13) 0.0378(6) Uani 1 1 d . . . . .
H10B H 0.472190 0.340686 0.297303 0.045 Uiso 1 1 calc R . . . .
C10C C 0.4183(3) 0.3527(2) 0.15663(13) 0.0378(6) Uani 1 1 d . . . . .
H10C H 0.405516 0.289566 0.171989 0.045 Uiso 1 1 calc R . . . .
C10D C 0.1099(3) 0.2766(2) 0.18464(13) 0.0370(6) Uani 1 1 d . . . . .
H10D H 0.148743 0.225667 0.195310 0.044 Uiso 1 1 calc R . . . .
C11A C 0.2669(3) 0.4215(2) 0.38037(12) 0.0359(6) Uani 1 1 d . . . . .
C11B C 0.5746(2) 0.4718(3) 0.27672(13) 0.0380(6) Uani 1 1 d . . . . .
C11C C 0.3367(3) 0.3635(2) 0.11672(12) 0.0357(6) Uani 1 1 d . . . . .
C11D C 0.0308(2) 0.3147(2) 0.22019(12) 0.0361(6) Uani 1 1 d . . . . .
C12A C 0.2282(3) 0.5130(2) 0.40679(12) 0.0366(6) Uani 1 1 d . . . . .
C12B C 0.6154(3) 0.5818(3) 0.29664(14) 0.0416(7) Uani 1 1 d . . . . .
C12C C 0.3573(3) 0.4579(3) 0.09560(12) 0.0402(7) Uani 1 1 d . . . . .
C12D C -0.0220(2) 0.3923(2) 0.20561(13) 0.0374(6) Uani 1 1 d . . . . .
C13A C 0.3866(3) 0.6639(3) 0.43613(14) 0.0443(7) Uani 1 1 d . . . . .
H13A H 0.365754 0.677822 0.398659 0.053 Uiso 1 1 calc R . . . .
H13B H 0.396817 0.732543 0.464222 0.053 Uiso 1 1 calc R . . . .
C13B C 0.6425(3) 0.6768(3) 0.22120(15) 0.0475(8) Uani 1 1 d . . . . .
H13C H 0.689908 0.747136 0.217819 0.057 Uiso 1 1 calc R . . . .
H13D H 0.565310 0.688006 0.230502 0.057 Uiso 1 1 calc R . . . .
C13C C 0.1833(3) 0.5046(3) 0.06846(14) 0.0448(7) Uani 1 1 d . . . . .
H13E H 0.197360 0.551903 0.106699 0.054 Uiso 1 1 calc R . . . .
H13F H 0.162418 0.547408 0.041502 0.054 Uiso 1 1 calc R . . . .
C13D C -0.0685(3) 0.5105(2) 0.28768(13) 0.0402(7) Uani 1 1 d . . . . .
H13G H 0.006216 0.555432 0.282215 0.048 Uiso 1 1 calc R . . . .
H13H H -0.124344 0.557716 0.293473 0.048 Uiso 1 1 calc R . . . .
C14A C 0.3852(3) 0.4076(3) 0.39733(13) 0.0390(7) Uani 1 1 d . . . . .
H14A H 0.403973 0.445549 0.437859 0.047 Uiso 1 1 calc R . . . .
C14B C 0.6046(3) 0.4186(2) 0.21866(13) 0.0384(6) Uani 1 1 d . . . . .
H14B H 0.680338 0.461266 0.211494 0.046 Uiso 1 1 calc R . . . .
C14C C 0.2269(3) 0.2767(2) 0.09744(12) 0.0371(6) Uani 1 1 d . . . . .
H14C H 0.204326 0.279112 0.057515 0.045 Uiso 1 1 calc R . . . .
C14D C 0.0067(2) 0.2786(2) 0.27606(13) 0.0369(6) Uani 1 1 d . . . . .
H14D H -0.073572 0.284150 0.283946 0.044 Uiso 1 1 calc R . . . .
C15A C 0.3925(3) 0.2897(3) 0.39394(15) 0.0468(8) Uani 1 1 d . . . . .
H15A H 0.372526 0.249313 0.354373 0.056 Uiso 1 1 calc R . . . .
H15B H 0.472210 0.286723 0.404465 0.056 Uiso 1 1 calc R . . . .
C15B C 0.6184(3) 0.3022(3) 0.21500(14) 0.0418(7) Uani 1 1 d . . . . .
H15C H 0.670283 0.300116 0.247355 0.050 Uiso 1 1 calc R . . . .
H15D H 0.542997 0.256110 0.218265 0.050 Uiso 1 1 calc R . . . .
C15C C 0.2456(3) 0.1634(2) 0.09733(13) 0.0423(7) Uani 1 1 d . . . . .
H15E H 0.316059 0.154772 0.078155 0.051 Uiso 1 1 calc R . . . .
H15F H 0.258180 0.156409 0.137065 0.051 Uiso 1 1 calc R . . . .
C15D C 0.0143(3) 0.1618(2) 0.27400(14) 0.0423(7) Uani 1 1 d . . . . .
H15G H 0.094581 0.154986 0.269656 0.051 Uiso 1 1 calc R . . . .
H15H H -0.032978 0.115154 0.240445 0.051 Uiso 1 1 calc R . . . .
C16A C 0.3123(4) 0.2357(3) 0.43313(18) 0.0611(10) Uani 1 1 d . . . . .
H16A H 0.234973 0.249224 0.426650 0.073 Uiso 1 1 calc R . . . .
H16B H 0.339787 0.269536 0.472982 0.073 Uiso 1 1 calc R . . . .
C16B C 0.6661(3) 0.2567(3) 0.16010(15) 0.0490(8) Uani 1 1 d . . . . .
H16C H 0.607594 0.245723 0.128329 0.059 Uiso 1 1 calc R . . . .
H16D H 0.733684 0.309681 0.153156 0.059 Uiso 1 1 calc R . . . .
C16C C 0.1473(4) 0.0729(3) 0.06827(17) 0.0548(9) Uani 1 1 d . . . . .
H16E H 0.130130 0.082061 0.029320 0.066 Uiso 1 1 calc R . . . .
H16F H 0.077997 0.076463 0.089341 0.066 Uiso 1 1 calc R . . . .
C16D C -0.0265(4) 0.1230(3) 0.32738(16) 0.0555(9) Uani 1 1 d . . . . .
H16G H 0.008867 0.178352 0.361107 0.067 Uiso 1 1 calc R . . . .
H16H H -0.110493 0.115644 0.327377 0.067 Uiso 1 1 calc R . . . .
C17A C 0.3029(4) 0.1115(4) 0.4246(2) 0.0691(11) Uani 1 1 d . . . . .
H17A H 0.238823 0.080620 0.445494 0.083 Uiso 1 1 calc R . . . .
H17B H 0.284934 0.078422 0.383796 0.083 Uiso 1 1 calc R . . . .
C17B C 0.7004(5) 0.1507(4) 0.1610(2) 0.0709(12) Uani 1 1 d . . . . .
H17C H 0.751023 0.160089 0.195741 0.085 Uiso 1 1 calc R . . . .
H17D H 0.630737 0.096084 0.163652 0.085 Uiso 1 1 calc R . . . .
C17C C 0.1770(4) -0.0367(3) 0.0657(2) 0.0661(10) Uani 1 1 d . . . . .
H17E H 0.248827 -0.037503 0.046440 0.079 Uiso 1 1 calc R . . . .
H17F H 0.192003 -0.045395 0.104935 0.079 Uiso 1 1 calc R . . . .
C17D C 0.0024(4) 0.0157(3) 0.33237(17) 0.0599(9) Uani 1 1 d . . . . .
H17G H 0.085442 0.021456 0.328591 0.072 Uiso 1 1 calc R . . . .
H17H H -0.013503 0.003111 0.370821 0.072 Uiso 1 1 calc R . . . .
C18A C 0.4088(4) 0.0834(4) 0.4442(3) 0.0768(13) Uani 1 1 d . . . . .
H18A H 0.431100 0.121479 0.483992 0.092 Uiso 1 1 calc R . . . .
H18B H 0.471463 0.107385 0.420718 0.092 Uiso 1 1 calc R . . . .
C18B C 0.7608(6) 0.1081(5) 0.1106(3) 0.0889(16) Uani 1 1 d . . . . .
H18C H 0.709740 0.097369 0.075975 0.107 Uiso 1 1 calc R . . . .
H18D H 0.829882 0.163126 0.107624 0.107 Uiso 1 1 calc R . . . .
C18C C 0.0875(5) -0.1313(4) 0.0358(3) 0.0770(13) Uani 1 1 d . . . . .
H18E H 0.069367 -0.121370 -0.002914 0.092 Uiso 1 1 calc R . . . .
H18F H 0.016838 -0.133540 0.056225 0.092 Uiso 1 1 calc R . . . .
C18D C -0.0618(4) -0.0808(3) 0.2894(2) 0.0663(10) Uani 1 1 d . . . . .
H18G H -0.043586 -0.070383 0.250870 0.080 Uiso 1 1 calc R . . . .
H18H H -0.145044 -0.085985 0.292166 0.080 Uiso 1 1 calc R . . . .
C19A C 0.3919(6) -0.0395(4) 0.4403(3) 0.0911(8) Uani 1 1 d . . . . .
H19A H 0.369762 -0.077331 0.400882 0.137 Uiso 1 1 calc GR . . . .
H19B H 0.331544 -0.062986 0.464476 0.137 Uiso 1 1 calc GR . . . .
H19C H 0.463559 -0.056038 0.452911 0.137 Uiso 1 1 calc GR . . . .
C19B C 0.7962(6) 0.0041(4) 0.1125(3) 0.0911(8) Uani 1 1 d . . . . .
H19D H 0.803177 -0.033781 0.073780 0.137 Uiso 1 1 calc GR . . . .
H19E H 0.738435 -0.041114 0.130430 0.137 Uiso 1 1 calc GR . . . .
H19F H 0.870114 0.019258 0.134434 0.137 Uiso 1 1 calc GR . . . .
C19C C 0.1227(6) -0.2374(4) 0.0314(3) 0.0911(8) Uani 1 1 d . . . . .
H19G H 0.194076 -0.235132 0.012417 0.137 Uiso 1 1 calc GR . . . .
H19H H 0.062495 -0.295270 0.009467 0.137 Uiso 1 1 calc GR . . . .
H19I H 0.134328 -0.250968 0.069528 0.137 Uiso 1 1 calc GR . . . .
C19D C -0.0327(6) -0.1852(4) 0.2978(3) 0.0911(8) Uani 1 1 d . . . . .
H19J H -0.082643 -0.245899 0.271761 0.137 Uiso 1 1 calc GR . . . .
H19K H -0.044082 -0.192938 0.337009 0.137 Uiso 1 1 calc GR . . . .
H19L H 0.047315 -0.184500 0.290141 0.137 Uiso 1 1 calc GR . . . .
N1S N 0.2871(7) 0.7415(5) 0.2803(4) 0.144(3) Uani 1 1 d . . . . .
C1S C 0.2878(4) 0.6521(4) 0.2665(2) 0.0668(10) Uani 1 1 d . . . . .
C2S C 0.2873(3) 0.5403(3) 0.24978(17) 0.0563(9) Uani 1 1 d . . . . .
H2SA H 0.327487 0.527894 0.215110 0.084 Uiso 1 1 calc GR . . . .
H2SB H 0.208062 0.499054 0.242664 0.084 Uiso 1 1 calc GR . . . .
H2SC H 0.325878 0.517121 0.280085 0.084 Uiso 1 1 calc GR . . . .
N2S N 0.3151(5) 0.1291(6) 0.2417(2) 0.1062(17) Uani 1 1 d . . . . .
C3S C 0.3569(7) 0.0661(6) 0.2463(3) 0.0985(9) Uani 1 1 d . . . . .
C4S C 0.4284(6) -0.0113(5) 0.2564(3) 0.0985(9) Uani 1 1 d . . . . .
H4SA H 0.471959 -0.028210 0.223331 0.148 Uiso 1 1 calc GR . . . .
H4SB H 0.378647 -0.077621 0.262549 0.148 Uiso 1 1 calc GR . . . .
H4SC H 0.481382 0.021152 0.289990 0.148 Uiso 1 1 calc GR . . . .
N3S N 0.6374(6) 0.1856(5) 0.3357(3) 0.1056(17) Uani 1 1 d . . . . .
C5S C 0.6931(7) 0.2503(6) 0.3683(3) 0.0985(9) Uani 1 1 d . . . . .
C6S C 0.7639(6) 0.3267(5) 0.4105(3) 0.0985(9) Uani 1 1 d . . . . .
H6SA H 0.840356 0.345611 0.397089 0.148 Uiso 1 1 calc GR . . . .
H6SB H 0.769120 0.296905 0.444600 0.148 Uiso 1 1 calc GR . . . .
H6SC H 0.731887 0.391332 0.419487 0.148 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 117.4(2) . . ?
C12B O1B C13B 116.8(2) . . ?
C12C O1C C13C 117.4(2) . . ?
C12D O1D C13D 118.3(2) . . ?
C8B O2A C13A 116.6(2) . . ?
C8C O2B C13B 118.2(2) . . ?
C8D O2C C13C 116.2(2) . . ?
C8A O2D C13D 115.6(2) . . ?
C2A C1A H1A 119.9 . . ?
C6A C1A H1A 119.9 . . ?
C6A C1A C2A 120.1(4) . . ?
C2B C1B H1B 119.4 . . ?
C6B C1B H1B 119.4 . . ?
C6B C1B C2B 121.1(4) . . ?
C2C C1C H1C 120.1 . . ?
C2C C1C C6C 119.9(4) . . ?
C6C C1C H1C 120.1 . . ?
C2D C1D H1D 119.7 . . ?
C6D C1D H1D 119.7 . . ?
C6D C1D C2D 120.6(4) . . ?
C1A C2A H2A 120.5 . . ?
C3A C2A C1A 119.1(4) . . ?
C3A C2A H2A 120.5 . . ?
C1B C2B H2B 121.1 . . ?
C3B C2B C1B 117.9(4) . . ?
C3B C2B H2B 121.1 . . ?
C1C C2C H2C 120.6 . . ?
C3C C2C C1C 118.7(5) . . ?
C3C C2C H2C 120.6 . . ?
C1D C2D H2D 121.1 . . ?
C3D C2D C1D 117.7(4) . . ?
C3D C2D H2D 121.1 . . ?
F1A C3A C4A 118.6(4) . . ?
C2A C3A F1A 118.7(4) . . ?
C2A C3A C4A 122.7(3) . . ?
F1B C3B C2B 118.9(4) . . ?
C4B C3B F1B 119.1(3) . . ?
C4B C3B C2B 121.9(4) . . ?
F1C C3C C2C 118.3(5) . . ?
F1C C3C C4C 120.0(5) . . ?
C4C C3C C2C 121.5(4) . . ?
F1D C3D C2D 117.7(4) . . ?
C4D C3D F1D 119.0(4) . . ?
C4D C3D C2D 123.3(4) . . ?
C3A C4A H4A 121.1 . . ?
C3A C4A C5A 117.7(4) . . ?
C5A C4A H4A 121.1 . . ?
C3B C4B H4B 120.4 . . ?
C3B C4B C5B 119.2(4) . . ?
C5B C4B H4B 120.4 . . ?
C3C C4C H4C 120.6 . . ?
C3C C4C C5C 118.7(5) . . ?
C5C C4C H4C 120.6 . . ?
C3D C4D H4D 121.0 . . ?
C3D C4D C5D 118.1(4) . . ?
C5D C4D H4D 121.0 . . ?
C4A C5A H5A 119.5 . . ?
C4A C5A C6A 121.1(4) . . ?
C6A C5A H5A 119.5 . . ?
C4B C5B H5B 119.9 . . ?
C6B C5B C4B 120.2(4) . . ?
C6B C5B H5B 119.9 . . ?
C4C C5C H5C 119.4 . . ?
C6C C5C C4C 121.1(5) . . ?
C6C C5C H5C 119.4 . . ?
C4D C5D H5D 119.6 . . ?
C6D C5D C4D 120.7(4) . . ?
C6D C5D H5D 119.6 . . ?
C1A C6A C5A 119.1(3) . . ?
C1A C6A C7A 122.2(3) . . ?
C5A C6A C7A 118.7(3) . . ?
C1B C6B C5B 119.6(4) . . ?
C1B C6B C7B 120.4(3) . . ?
C5B C6B C7B 119.9(3) . . ?
C1C C6C C7C 119.5(4) . . ?
C5C C6C C1C 119.9(4) . . ?
C5C C6C C7C 120.5(4) . . ?
C1D C6D C5D 119.5(3) . . ?
C1D C6D C7D 120.4(3) . . ?
C5D C6D C7D 120.0(3) . . ?
C8A C7A C6A 120.7(3) . . ?
C12A C7A C6A 121.5(3) . . ?
C12A C7A C8A 117.7(3) . . ?
C8B C7B C6B 122.1(3) . . ?
C8B C7B C12B 117.4(3) . . ?
C12B C7B C6B 120.5(3) . . ?
C8C C7C C6C 122.6(4) . . ?
C8C C7C C12C 117.2(3) . . ?
C12C C7C C6C 120.2(4) . . ?
C8D C7D C6D 119.2(3) . . ?
C12D C7D C6D 122.6(3) . . ?
C12D C7D C8D 118.2(3) . . ?
O2D C8A C7A 117.9(3) . . ?
O2D C8A C9A 120.4(3) . . ?
C7A C8A C9A 121.6(3) . . ?
C7B C8B O2A 117.5(3) . . ?
C9B C8B O2A 120.2(3) . . ?
C9B C8B C7B 122.3(3) . . ?
C7C C8C O2B 116.9(3) . . ?
C9C C8C O2B 120.6(3) . . ?
C9C C8C C7C 122.3(3) . . ?
O2C C8D C7D 118.2(3) . . ?
O2C C8D C9D 119.6(3) . . ?
C9D C8D C7D 122.2(3) . . ?
C8A C9A C14D 119.6(3) . . ?
C10A C9A C8A 118.0(3) . . ?
C10A C9A C14D 122.4(3) . . ?
C8B C9B C14A 119.4(3) . . ?
C10B C9B C8B 118.1(3) . . ?
C10B C9B C14A 122.4(3) . . ?
C8C C9C C14B 120.0(3) . . ?
C10C C9C C8C 118.3(3) . . ?
C10C C9C C14B 121.7(3) . . ?
C8D C9D C14C 119.6(3) . . ?
C10D C9D C8D 117.2(3) . . ?
C10D C9D C14C 123.0(3) . . ?
C9A C10A H10A 118.4 . . ?
C9A C10A C11A 123.1(3) . . ?
C11A C10A H10A 118.4 . . ?
C9B C10B H10B 118.9 . . ?
C9B C10B C11B 122.1(3) . . ?
C11B C10B H10B 118.9 . . ?
C9C C10C H10C 118.8 . . ?
C9C C10C C11C 122.4(3) . . ?
C11C C10C H10C 118.8 . . ?
C9D C10D H10D 118.8 . . ?
C9D C10D C11D 122.4(3) . . ?
C11D C10D H10D 118.8 . . ?
C10A C11A C12A 117.1(3) . . ?
C10A C11A C14A 122.9(3) . . ?
C12A C11A C14A 120.0(3) . . ?
C10B C11B C14B 122.7(3) . . ?
C12B C11B C10B 117.6(3) . . ?
C12B C11B C14B 119.6(3) . . ?
C10C C11C C14C 121.9(3) . . ?
C12C C11C C10C 117.4(3) . . ?
C12C C11C C14C 120.8(3) . . ?
C10D C11D C14D 122.0(3) . . ?
C12D C11D C10D 118.5(3) . . ?
C12D C11D C14D 119.4(3) . . ?
O1A C12A C11A 120.2(3) . . ?
C7A C12A O1A 117.3(3) . . ?
C7A C12A C11A 122.4(3) . . ?
O1B C12B C7B 117.2(3) . . ?
C11B C12B O1B 120.3(3) . . ?
C11B C12B C7B 122.4(3) . . ?
O1C C12C C7C 117.2(3) . . ?
O1C C12C C11C 120.3(3) . . ?
C11C C12C C7C 122.4(3) . . ?
O1D C12D C7D 117.4(3) . . ?
C11D C12D O1D 121.0(3) . . ?
C11D C12D C7D 121.3(3) . . ?
O1A C13A H13A 108.8 . . ?
O1A C13A H13B 108.8 . . ?
O2A C13A O1A 113.6(3) . . ?
O2A C13A H13A 108.8 . . ?
O2A C13A H13B 108.8 . . ?
H13A C13A H13B 107.7 . . ?
O1B C13B O2B 113.5(3) . . ?
O1B C13B H13C 108.9 . . ?
O1B C13B H13D 108.9 . . ?
O2B C13B H13C 108.9 . . ?
O2B C13B H13D 108.9 . . ?
H13C C13B H13D 107.7 . . ?
O1C C13C H13E 109.2 . . ?
O1C C13C H13F 109.2 . . ?
O2C C13C O1C 111.9(3) . . ?
O2C C13C H13E 109.2 . . ?
O2C C13C H13F 109.2 . . ?
H13E C13C H13F 107.9 . . ?
O1D C13D H13G 109.0 . . ?
O1D C13D H13H 109.0 . . ?
O2D C13D O1D 113.1(2) . . ?
O2D C13D H13G 109.0 . . ?
O2D C13D H13H 109.0 . . ?
H13G C13D H13H 107.8 . . ?
C9B C14A H14A 107.1 . . ?
C9B C14A C15A 113.5(3) . . ?
C11A C14A C9B 108.0(2) . . ?
C11A C14A H14A 107.1 . . ?
C11A C14A C15A 113.7(3) . . ?
C15A C14A H14A 107.1 . . ?
C9C C14B C11B 107.8(2) . . ?
C9C C14B H14B 106.9 . . ?
C9C C14B C15B 114.2(3) . . ?
C11B C14B H14B 106.9 . . ?
C11B C14B C15B 113.7(2) . . ?
C15B C14B H14B 106.9 . . ?
C9D C14C C11C 106.7(2) . . ?
C9D C14C H14C 107.4 . . ?
C9D C14C C15C 115.4(2) . . ?
C11C C14C H14C 107.4 . . ?
C15C C14C C11C 112.1(3) . . ?
C15C C14C H14C 107.4 . . ?
C9A C14D H14D 107.2 . . ?
C11D C14D C9A 107.7(2) . . ?
C11D C14D H14D 107.2 . . ?
C15D C14D C9A 113.9(3) . . ?
C15D C14D C11D 113.4(2) . . ?
C15D C14D H14D 107.2 . . ?
C14A C15A H15A 109.2 . . ?
C14A C15A H15B 109.2 . . ?
H15A C15A H15B 107.9 . . ?
C16A C15A C14A 112.2(3) . . ?
C16A C15A H15A 109.2 . . ?
C16A C15A H15B 109.2 . . ?
C14B C15B H15C 109.0 . . ?
C14B C15B H15D 109.0 . . ?
H15C C15B H15D 107.8 . . ?
C16B C15B C14B 112.8(3) . . ?
C16B C15B H15C 109.0 . . ?
C16B C15B H15D 109.0 . . ?
C14C C15C H15E 108.6 . . ?
C14C C15C H15F 108.6 . . ?
H15E C15C H15F 107.6 . . ?
C16C C15C C14C 114.5(3) . . ?
C16C C15C H15E 108.6 . . ?
C16C C15C H15F 108.6 . . ?
C14D C15D H15G 109.2 . . ?
C14D C15D H15H 109.2 . . ?
C14D C15D C16D 112.3(3) . . ?
H15G C15D H15H 107.9 . . ?
C16D C15D H15G 109.2 . . ?
C16D C15D H15H 109.2 . . ?
C15A C16A H16A 108.7 . . ?
C15A C16A H16B 108.7 . . ?
C15A C16A C17A 114.0(3) . . ?
H16A C16A H16B 107.6 . . ?
C17A C16A H16A 108.7 . . ?
C17A C16A H16B 108.7 . . ?
C15B C16B H16C 109.1 . . ?
C15B C16B H16D 109.1 . . ?
H16C C16B H16D 107.8 . . ?
C17B C16B C15B 112.7(3) . . ?
C17B C16B H16C 109.1 . . ?
C17B C16B H16D 109.1 . . ?
C15C C16C H16E 109.4 . . ?
C15C C16C H16F 109.4 . . ?
C15C C16C C17C 111.0(3) . . ?
H16E C16C H16F 108.0 . . ?
C17C C16C H16E 109.4 . . ?
C17C C16C H16F 109.4 . . ?
C15D C16D H16G 108.9 . . ?
C15D C16D H16H 108.9 . . ?
H16G C16D H16H 107.7 . . ?
C17D C16D C15D 113.6(3) . . ?
C17D C16D H16G 108.9 . . ?
C17D C16D H16H 108.9 . . ?
C16A C17A H17A 109.0 . . ?
C16A C17A H17B 109.0 . . ?
H17A C17A H17B 107.8 . . ?
C18A C17A C16A 113.0(4) . . ?
C18A C17A H17A 109.0 . . ?
C18A C17A H17B 109.0 . . ?
C16B C17B H17C 108.5 . . ?
C16B C17B H17D 108.5 . . ?
H17C C17B H17D 107.5 . . ?
C18B C17B C16B 115.1(4) . . ?
C18B C17B H17C 108.5 . . ?
C18B C17B H17D 108.5 . . ?
C16C C17C H17E 108.5 . . ?
C16C C17C H17F 108.5 . . ?
H17E C17C H17F 107.5 . . ?
C18C C17C C16C 115.2(4) . . ?
C18C C17C H17E 108.5 . . ?
C18C C17C H17F 108.5 . . ?
C16D C17D H17G 108.5 . . ?
C16D C17D H17H 108.5 . . ?
H17G C17D H17H 107.5 . . ?
C18D C17D C16D 115.2(4) . . ?
C18D C17D H17G 108.5 . . ?
C18D C17D H17H 108.5 . . ?
C17A C18A H18A 109.4 . . ?
C17A C18A H18B 109.4 . . ?
C17A C18A C19A 111.2(5) . . ?
H18A C18A H18B 108.0 . . ?
C19A C18A H18A 109.4 . . ?
C19A C18A H18B 109.4 . . ?
C17B C18B H18C 108.6 . . ?
C17B C18B H18D 108.6 . . ?
H18C C18B H18D 107.6 . . ?
C19B C18B C17B 114.7(5) . . ?
C19B C18B H18C 108.6 . . ?
C19B C18B H18D 108.6 . . ?
C17C C18C H18E 108.8 . . ?
C17C C18C H18F 108.8 . . ?
C17C C18C C19C 113.6(4) . . ?
H18E C18C H18F 107.7 . . ?
C19C C18C H18E 108.8 . . ?
C19C C18C H18F 108.8 . . ?
C17D C18D H18G 109.0 . . ?
C17D C18D H18H 109.0 . . ?
C17D C18D C19D 112.8(4) . . ?
H18G C18D H18H 107.8 . . ?
C19D C18D H18G 109.0 . . ?
C19D C18D H18H 109.0 . . ?
C18A C19A H19A 109.5 . . ?
C18A C19A H19B 109.5 . . ?
C18A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.5 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C18C C19C H19G 109.5 . . ?
C18C C19C H19H 109.5 . . ?
C18C C19C H19I 109.5 . . ?
H19G C19C H19H 109.5 . . ?
H19G C19C H19I 109.5 . . ?
H19H C19C H19I 109.5 . . ?
C18D C19D H19J 109.5 . . ?
C18D C19D H19K 109.5 . . ?
C18D C19D H19L 109.5 . . ?
H19J C19D H19K 109.5 . . ?
H19J C19D H19L 109.5 . . ?
H19K C19D H19L 109.5 . . ?
N1S C1S C2S 179.1(7) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N2S C3S C4S 172.6(8) . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
N3S C5S C6S 176.9(8) . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
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 C3A 1.362(4) . ?
F1B C3B 1.362(4) . ?
F1C C3C 1.340(5) . ?
F1D C3D 1.359(4) . ?
O1A C12A 1.396(4) . ?
O1A C13A 1.416(4) . ?
O1B C12B 1.395(4) . ?
O1B C13B 1.404(4) . ?
O1C C12C 1.381(4) . ?
O1C C13C 1.419(4) . ?
O1D C12D 1.388(4) . ?
O1D C13D 1.417(4) . ?
O2A C8B 1.400(4) . ?
O2A C13A 1.404(4) . ?
O2B C8C 1.397(4) . ?
O2B C13B 1.416(4) . ?
O2C C8D 1.380(4) . ?
O2C C13C 1.412(4) . ?
O2D C8A 1.383(4) . ?
O2D C13D 1.414(4) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.393(5) . ?
C1A C6A 1.375(5) . ?
C1B H1B 0.9500 . ?
C1B C2B 1.398(5) . ?
C1B C6B 1.352(6) . ?
C1C H1C 0.9500 . ?
C1C C2C 1.380(6) . ?
C1C C6C 1.380(7) . ?
C1D H1D 0.9500 . ?
C1D C2D 1.392(6) . ?
C1D C6D 1.371(5) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.354(6) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.367(5) . ?
C2C H2C 0.9500 . ?
C2C C3C 1.376(7) . ?
C2D H2D 0.9500 . ?
C2D C3D 1.364(7) . ?
C3A C4A 1.376(7) . ?
C3B C4B 1.353(6) . ?
C3C C4C 1.349(7) . ?
C3D C4D 1.357(7) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.382(5) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.386(5) . ?
C4C H4C 0.9500 . ?
C4C C5C 1.390(6) . ?
C4D H4D 0.9500 . ?
C4D C5D 1.385(5) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.393(5) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.373(5) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.338(7) . ?
C5D H5D 0.9500 . ?
C5D C6D 1.375(5) . ?
C6A C7A 1.499(4) . ?
C6B C7B 1.504(5) . ?
C6C C7C 1.499(5) . ?
C6D C7D 1.499(4) . ?
C7A C8A 1.402(4) . ?
C7A C12A 1.396(4) . ?
C7B C8B 1.394(5) . ?
C7B C12B 1.405(5) . ?
C7C C8C 1.395(5) . ?
C7C C12C 1.405(5) . ?
C7D C8D 1.402(4) . ?
C7D C12D 1.395(4) . ?
C8A C9A 1.406(4) . ?
C8B C9B 1.393(5) . ?
C8C C9C 1.388(4) . ?
C8D C9D 1.395(4) . ?
C9A C10A 1.379(4) . ?
C9A C14D 1.527(4) . ?
C9B C10B 1.393(4) . ?
C9B C14A 1.529(4) . ?
C9C C10C 1.387(4) . ?
C9C C14B 1.521(4) . ?
C9D C10D 1.391(4) . ?
C9D C14C 1.523(4) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.393(4) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.401(4) . ?
C10C H10C 0.9500 . ?
C10C C11C 1.396(4) . ?
C10D H10D 0.9500 . ?
C10D C11D 1.397(4) . ?
C11A C12A 1.404(4) . ?
C11A C14A 1.517(4) . ?
C11B C12B 1.390(5) . ?
C11B C14B 1.522(4) . ?
C11C C12C 1.395(4) . ?
C11C C14C 1.537(4) . ?
C11D C12D 1.386(4) . ?
C11D C14D 1.527(4) . ?
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 1.535(5) . ?
C14B H14B 1.0000 . ?
C14B C15B 1.536(4) . ?
C14C H14C 1.0000 . ?
C14C C15C 1.529(4) . ?
C14D H14D 1.0000 . ?
C14D C15D 1.525(4) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.532(5) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C15B C16B 1.518(4) . ?
C15C H15E 0.9900 . ?
C15C H15F 0.9900 . ?
C15C C16C 1.521(5) . ?
C15D H15G 0.9900 . ?
C15D H15H 0.9900 . ?
C15D C16D 1.530(4) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.562(6) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C16B C17B 1.517(5) . ?
C16C H16E 0.9900 . ?
C16C H16F 0.9900 . ?
C16C C17C 1.524(6) . ?
C16D H16G 0.9900 . ?
C16D H16H 0.9900 . ?
C16D C17D 1.526(5) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17A C18A 1.477(7) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C17B C18B 1.503(7) . ?
C17C H17E 0.9900 . ?
C17C H17F 0.9900 . ?
C17C C18C 1.497(6) . ?
C17D H17G 0.9900 . ?
C17D H17H 0.9900 . ?
C17D C18D 1.509(6) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18A C19A 1.547(7) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C18B C19B 1.502(7) . ?
C18C H18E 0.9900 . ?
C18C H18F 0.9900 . ?
C18C C19C 1.504(7) . ?
C18D H18G 0.9900 . ?
C18D H18H 0.9900 . ?
C18D C19D 1.513(7) . ?
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 0.9800 . ?
C19C H19H 0.9800 . ?
C19C H19I 0.9800 . ?
C19D H19J 0.9800 . ?
C19D H19K 0.9800 . ?
C19D H19L 0.9800 . ?
N1S C1S 1.143(7) . ?
C1S C2S 1.424(6) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
N2S C3S 1.062(9) . ?
C3S C4S 1.494(10) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
N3S C5S 1.116(9) . ?
C5S C6S 1.393(10) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
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 C3A C4A C5A -179.4(4) . . . . ?
F1B C3B C4B C5B 179.7(4) . . . . ?
F1C C3C C4C C5C -179.6(6) . . . . ?
F1D C3D C4D C5D 179.4(4) . . . . ?
O2A C8B C9B C10B -177.3(3) . . . . ?
O2A C8B C9B C14A 6.3(4) . . . . ?
O2B C8C C9C C10C -177.4(3) . . . . ?
O2B C8C C9C C14B 5.6(4) . . . . ?
O2C C8D C9D C10D -176.2(3) . . . . ?
O2C C8D C9D C14C 8.9(4) . . . . ?
O2D C8A C9A C10A -178.9(2) . . . . ?
O2D C8A C9A C14D 3.4(4) . . . . ?
C1A C2A C3A F1A 178.7(4) . . . . ?
C1A C2A C3A C4A -1.8(7) . . . . ?
C1A C6A C7A C8A -112.8(4) . . . . ?
C1A C6A C7A C12A 71.2(4) . . . . ?
C1B C2B C3B F1B -179.7(4) . . . . ?
C1B C2B C3B C4B 2.6(6) . . . . ?
C1B C6B C7B C8B -100.1(4) . . . . ?
C1B C6B C7B C12B 80.7(5) . . . . ?
C1C C2C C3C F1C -179.7(6) . . . . ?
C1C C2C C3C C4C 4.5(9) . . . . ?
C1C C6C C7C C8C -92.0(6) . . . . ?
C1C C6C C7C C12C 89.6(6) . . . . ?
C1D C2D C3D F1D 179.9(4) . . . . ?
C1D C2D C3D C4D 0.7(7) . . . . ?
C1D C6D C7D C8D -101.6(4) . . . . ?
C1D C6D C7D C12D 76.3(4) . . . . ?
C2A C1A C6A C5A 2.3(6) . . . . ?
C2A C1A C6A C7A -175.9(3) . . . . ?
C2A C3A C4A C5A 1.1(7) . . . . ?
C2B C1B C6B C5B -0.2(7) . . . . ?
C2B C1B C6B C7B -179.1(4) . . . . ?
C2B C3B C4B C5B -2.6(7) . . . . ?
C2C C1C C6C C5C 0.6(9) . . . . ?
C2C C1C C6C C7C -176.2(5) . . . . ?
C2C C3C C4C C5C -3.8(9) . . . . ?
C2D C1D C6D C5D -0.8(6) . . . . ?
C2D C1D C6D C7D 176.3(4) . . . . ?
C2D C3D C4D C5D -1.4(6) . . . . ?
C3A C4A C5A C6A 1.4(6) . . . . ?
C3B C4B C5B C6B 1.1(6) . . . . ?
C3C C4C C5C C6C 1.5(9) . . . . ?
C3D C4D C5D C6D 1.1(5) . . . . ?
C4A C5A C6A C1A -3.1(6) . . . . ?
C4A C5A C6A C7A 175.2(4) . . . . ?
C4B C5B C6B C1B 0.3(6) . . . . ?
C4B C5B C6B C7B 179.1(4) . . . . ?
C4C C5C C6C C1C 0.1(9) . . . . ?
C4C C5C C6C C7C 176.8(5) . . . . ?
C4D C5D C6D C1D 0.0(5) . . . . ?
C4D C5D C6D C7D -177.1(3) . . . . ?
C5A C6A C7A C8A 69.0(4) . . . . ?
C5A C6A C7A C12A -107.0(4) . . . . ?
C5B C6B C7B C8B 81.1(5) . . . . ?
C5B C6B C7B C12B -98.2(4) . . . . ?
C5C C6C C7C C8C 91.3(6) . . . . ?
C5C C6C C7C C12C -87.2(6) . . . . ?
C5D C6D C7D C8D 75.5(4) . . . . ?
C5D C6D C7D C12D -106.7(4) . . . . ?
C6A C1A C2A C3A 0.0(6) . . . . ?
C6A C7A C8A O2D 2.9(4) . . . . ?
C6A C7A C8A C9A -174.7(3) . . . . ?
C6A C7A C12A O1A -1.3(4) . . . . ?
C6A C7A C12A C11A 175.0(3) . . . . ?
C6B C1B C2B C3B -1.2(6) . . . . ?
C6B C7B C8B O2A -0.9(5) . . . . ?
C6B C7B C8B C9B -178.8(3) . . . . ?
C6B C7B C12B O1B 1.0(4) . . . . ?
C6B C7B C12B C11B 177.6(3) . . . . ?
C6C C1C C2C C3C -2.8(9) . . . . ?
C6C C7C C8C O2B -3.1(5) . . . . ?
C6C C7C C8C C9C -179.1(3) . . . . ?
C6C C7C C12C O1C 4.4(5) . . . . ?
C6C C7C C12C C11C -179.4(3) . . . . ?
C6D C1D C2D C3D 0.4(7) . . . . ?
C6D C7D C8D O2C -5.3(4) . . . . ?
C6D C7D C8D C9D 176.7(3) . . . . ?
C6D C7D C12D O1D 6.6(4) . . . . ?
C6D C7D C12D C11D -179.3(3) . . . . ?
C7A C8A C9A C10A -1.5(4) . . . . ?
C7A C8A C9A C14D -179.2(2) . . . . ?
C7B C8B C9B C10B 0.5(5) . . . . ?
C7B C8B C9B C14A -175.9(3) . . . . ?
C7C C8C C9C C10C -1.5(4) . . . . ?
C7C C8C C9C C14B -178.5(3) . . . . ?
C7D C8D C9D C10D 1.8(4) . . . . ?
C7D C8D C9D C14C -173.1(3) . . . . ?
C8A O2D C13D O1D 92.6(3) . . . . ?
C8A C7A C12A O1A -177.4(2) . . . . ?
C8A C7A C12A C11A -1.1(4) . . . . ?
C8A C9A C10A C11A 1.1(4) . . . . ?
C8A C9A C14D C11D 87.3(3) . . . . ?
C8A C9A C14D C15D -146.0(3) . . . . ?
C8B O2A C13A O1A 92.8(3) . . . . ?
C8B C7B C12B O1B -178.2(3) . . . . ?
C8B C7B C12B C11B -1.6(5) . . . . ?
C8B C9B C10B C11B -0.4(4) . . . . ?
C8B C9B C14A C11A 84.9(3) . . . . ?
C8B C9B C14A C15A -148.1(3) . . . . ?
C8C O2B C13B O1B 90.0(3) . . . . ?
C8C C7C C12C O1C -174.1(3) . . . . ?
C8C C7C C12C C11C 2.1(4) . . . . ?
C8C C9C C10C C11C 2.2(4) . . . . ?
C8C C9C C14B C11B 84.7(3) . . . . ?
C8C C9C C14B C15B -147.9(3) . . . . ?
C8D O2C C13C O1C 92.5(3) . . . . ?
C8D C7D C12D O1D -175.5(2) . . . . ?
C8D C7D C12D C11D -1.4(4) . . . . ?
C8D C9D C10D C11D 0.2(4) . . . . ?
C8D C9D C14C C11C 82.5(3) . . . . ?
C8D C9D C14C C15C -152.2(3) . . . . ?
C9A C10A C11A C12A -0.8(4) . . . . ?
C9A C10A C11A C14A 180.0(2) . . . . ?
C9A C14D C15D C16D 64.5(4) . . . . ?
C9B C10B C11B C12B -0.6(4) . . . . ?
C9B C10B C11B C14B -177.0(3) . . . . ?
C9B C14A C15A C16A 175.5(3) . . . . ?
C9C C10C C11C C12C -0.9(4) . . . . ?
C9C C10C C11C C14C -179.5(3) . . . . ?
C9C C14B C15B C16B 64.6(3) . . . . ?
C9D C10D C11D C12D -2.7(4) . . . . ?
C9D C10D C11D C14D -178.8(3) . . . . ?
C9D C14C C15C C16C 68.6(4) . . . . ?
C10A C9A C14D C11D -90.3(3) . . . . ?
C10A C9A C14D C15D 36.4(4) . . . . ?
C10A C11A C12A O1A 177.0(2) . . . . ?
C10A C11A C12A C7A 0.7(4) . . . . ?
C10A C11A C14A C9B 92.9(3) . . . . ?
C10A C11A C14A C15A -34.0(4) . . . . ?
C10B C9B C14A C11A -91.4(3) . . . . ?
C10B C9B C14A C15A 35.7(4) . . . . ?
C10B C11B C12B O1B 178.2(3) . . . . ?
C10B C11B C12B C7B 1.7(5) . . . . ?
C10B C11B C14B C9C 90.6(3) . . . . ?
C10B C11B C14B C15B -37.1(4) . . . . ?
C10C C9C C14B C11B -92.2(3) . . . . ?
C10C C9C C14B C15B 35.2(4) . . . . ?
C10C C11C C12C O1C 174.7(2) . . . . ?
C10C C11C C12C C7C -1.4(4) . . . . ?
C10C C11C C14C C9D 94.7(3) . . . . ?
C10C C11C C14C C15C -32.5(4) . . . . ?
C10D C9D C14C C11C -92.1(3) . . . . ?
C10D C9D C14C C15C 33.2(4) . . . . ?
C10D C11D C12D O1D 177.2(3) . . . . ?
C10D C11D C12D C7D 3.3(4) . . . . ?
C10D C11D C14D C9A 92.7(3) . . . . ?
C10D C11D C14D C15D -34.3(4) . . . . ?
C11A C14A C15A C16A -60.5(4) . . . . ?
C11B C14B C15B C16B -171.1(3) . . . . ?
C11C C14C C15C C16C -169.0(3) . . . . ?
C11D C14D C15D C16D -171.9(3) . . . . ?
C12A O1A C13A O2A -91.6(3) . . . . ?
C12A C7A C8A O2D 179.0(2) . . . . ?
C12A C7A C8A C9A 1.4(4) . . . . ?
C12A C11A C14A C9B -86.3(3) . . . . ?
C12A C11A C14A C15A 146.8(3) . . . . ?
C12B O1B C13B O2B -91.5(3) . . . . ?
C12B C7B C8B O2A 178.4(3) . . . . ?
C12B C7B C8B C9B 0.5(5) . . . . ?
C12B C11B C14B C9C -85.7(3) . . . . ?
C12B C11B C14B C15B 146.5(3) . . . . ?
C12C O1C C13C O2C -90.1(3) . . . . ?
C12C C7C C8C O2B 175.4(2) . . . . ?
C12C C7C C8C C9C -0.6(4) . . . . ?
C12C C11C C14C C9D -83.9(3) . . . . ?
C12C C11C C14C C15C 148.9(3) . . . . ?
C12D O1D C13D O2D -91.5(3) . . . . ?
C12D C7D C8D O2C 176.8(3) . . . . ?
C12D C7D C8D C9D -1.3(4) . . . . ?
C12D C11D C14D C9A -83.4(3) . . . . ?
C12D C11D C14D C15D 149.7(3) . . . . ?
C13A O1A C12A C7A -103.6(3) . . . . ?
C13A O1A C12A C11A 79.9(3) . . . . ?
C13A O2A C8B C7B 99.0(3) . . . . ?
C13A O2A C8B C9B -83.1(4) . . . . ?
C13B O1B C12B C7B -100.4(3) . . . . ?
C13B O1B C12B C11B 82.9(4) . . . . ?
C13B O2B C8C C7C 103.2(3) . . . . ?
C13B O2B C8C C9C -80.7(4) . . . . ?
C13C O1C C12C C7C -100.8(3) . . . . ?
C13C O1C C12C C11C 82.9(4) . . . . ?
C13C O2C C8D C7D 94.1(3) . . . . ?
C13C O2C C8D C9D -87.8(3) . . . . ?
C13D O1D C12D C7D -104.1(3) . . . . ?
C13D O1D C12D C11D 81.7(3) . . . . ?
C13D O2D C8A C7A 100.5(3) . . . . ?
C13D O2D C8A C9A -81.9(3) . . . . ?
C14A C9B C10B C11B 175.9(3) . . . . ?
C14A C11A C12A O1A -3.8(4) . . . . ?
C14A C11A C12A C7A 180.0(3) . . . . ?
C14A C15A C16A C17A 171.3(3) . . . . ?
C14B C9C C10C C11C 179.2(3) . . . . ?
C14B C11B C12B O1B -5.3(4) . . . . ?
C14B C11B C12B C7B 178.2(3) . . . . ?
C14B C15B C16B C17B 169.3(3) . . . . ?
C14C C9D C10D C11D 174.9(3) . . . . ?
C14C C11C C12C O1C -6.6(4) . . . . ?
C14C C11C C12C C7C 177.3(3) . . . . ?
C14C C15C C16C C17C 175.2(3) . . . . ?
C14D C9A C10A C11A 178.8(2) . . . . ?
C14D C11D C12D O1D -6.6(4) . . . . ?
C14D C11D C12D C7D 179.5(3) . . . . ?
C14D C15D C16D C17D -168.1(3) . . . . ?
C15A C16A C17A C18A 69.9(5) . . . . ?
C15B C16B C17B C18B -173.2(4) . . . . ?
C15C C16C C17C C18C -177.7(4) . . . . ?
C15D C16D C17D C18D -68.6(5) . . . . ?
C16A C17A C18A C19A 174.6(4) . . . . ?
C16B C17B C18B C19B 179.0(5) . . . . ?
C16C C17C C18C C19C 176.9(5) . . . . ?
C16D C17D C18D C19D -177.9(4) . . . . ?
