#------------------------------------------------------------------------------
#$Date: 2022-02-01 01:09:53 +0200 (Tue, 01 Feb 2022) $
#$Revision: 272358 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/61/1566196.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_1566196
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         'C84 H72 F24 O8, 3(C2 H3 N)'
_chemical_formula_sum            'C90 H80.54 F24 N3 O8'
_chemical_formula_weight         1788.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-14
_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                 113.23
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.8730(5)
_cell_length_b                   15.4168(3)
_cell_length_c                   27.7277(6)
_cell_measurement_reflns_used    7611
_cell_measurement_temperature    210
_cell_measurement_theta_max      53.59
_cell_measurement_theta_min      3.29
_cell_volume                     8592.1(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX2 2014.9-0'
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      210
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.797
_diffrn_measured_fraction_theta_max 0.797
_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  0.0836
_diffrn_reflns_av_unetI/netI     0.1397
_diffrn_reflns_Laue_measured_fraction_full 0.797
_diffrn_reflns_Laue_measured_fraction_max 0.797
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31927
_diffrn_reflns_point_group_measured_fraction_full 0.797
_diffrn_reflns_point_group_measured_fraction_max 0.797
_diffrn_reflns_theta_full        53.709
_diffrn_reflns_theta_max         53.709
_diffrn_reflns_theta_min         3.350
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1361 before and 0.0763 after correction. The Ratio of minimum to maximum transmission is 0.8199. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       block
_exptl_crystal_F_000             3686
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.491
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     724
_refine_ls_number_reflns         8191
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.490
_refine_ls_R_factor_all          0.2618
_refine_ls_R_factor_gt           0.1883
_refine_ls_shift/su_max          0.203
_refine_ls_shift/su_mean         0.006
_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          0.4423
_refine_ls_wR_factor_ref         0.4886
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4116
_reflns_number_total             8191
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc07041j2.cif
_cod_data_source_block           369_0ma_a
_cod_database_code               1566196
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.948
_shelx_estimated_absorpt_t_min   0.929
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{N1S, N1T}
{C4T, C4U}
{C4V, C4S}
3. Restrained distances
 C1S-C2S = C1T-C2T = C3T-C4T = C3U-C4U = C3S-C4S = C3V-C4V
 1.45 with sigma of 0.02
 N1S-C1S = N1T-C1T = N2S-C3S = N2U-C3U = N2T-C3T = N2V-C3V
 1.2 with sigma of 0.02
 C17A-C18A = C18A-C19A
 1.5 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C13A) \\sim Ueq, Uanis(C13B) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(F4B) = Uanis(F5B) = Uanis(F6B) = Uanis(F5A) = Uanis(F4A) = Uanis(F6A) =
Uanis(F4D) = Uanis(F6D) = Uanis(F5D) = Uanis(F5C) = Uanis(F4C) = Uanis(F6C) =
Uanis(F3C) = Uanis(F2C) = Uanis(F1C) = Uanis(F3B) = Uanis(F1B) = Uanis(F2B) =
Uanis(F1A) = Uanis(F2A) = Uanis(F3A) = Uanis(F3D) = Uanis(F1D) = Uanis(F2D)
Uanis(C21B) = Uanis(C20C) = Uanis(C21C) = Uanis(C20D) = Uanis(C21D) =
Uanis(C20A) = Uanis(C20B) = Uanis(C21A)
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(C14C) = Uanis(C15C) = Uanis(C16C) = Uanis(C17C) = Uanis(C18C) =
Uanis(C19C)
Uanis(C14A) = Uanis(C15A) = Uanis(C16A) = Uanis(C17A) = Uanis(C18A) =
Uanis(C19A)
Uanis(C14B) = Uanis(C15B) = Uanis(C16B) = Uanis(C17B) = Uanis(C18B) =
Uanis(C19B)
Uanis(N1S) = Uanis(N1T) = Uanis(C1S) = Uanis(C1T) = Uanis(C2S) = Uanis(C2T)
Uanis(N2S) = Uanis(C3S) = Uanis(C4S) = Uanis(N2U) = Uanis(C3U) = Uanis(C4U) =
Uanis(N2T) = Uanis(C3T) = Uanis(C4T) = Uanis(N2V) = Uanis(C3V) = Uanis(C4V)
5. Others
 Sof(N1T)=Sof(C1T)=Sof(C2T)=Sof(H2TA)=Sof(H2TB)=Sof(H2TC)=1-FVAR(1)
 Sof(N1S)=Sof(C1S)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=Sof(H2SC)=FVAR(1)
 Sof(N2T)=Sof(C3T)=Sof(C4S)=Sof(H4SA)=Sof(H4SB)=Sof(H4SC)=Sof(C4V)=Sof(H4VA)=
 Sof(H4VB)=Sof(H4VC)=Sof(C3V)=Sof(N2V)=1-FVAR(2)
 Sof(C4T)=Sof(H4TA)=Sof(H4TB)=Sof(H4TC)=Sof(N2S)=Sof(C3S)=Sof(N2U)=Sof(C3U)=
 Sof(C4U)=Sof(H4UA)=Sof(H4UB)=Sof(H4UC)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C14A(H14A), C14B(H14B), C14C(H14C), C14D(H14D)
6.b Secondary CH2 refined with riding coordinates:
 C13A(H13A,H13B), C13B(H13C,H13D), C13C(H13E,H13F), C13D(H13G,H13H), C15A(H15A,
 H15B), C15B(H15C,H15D), C15C(H15E,H15F), C15D(H15G,H15H), C16A(H16A,H16B),
 C16B(H16C,H16D), C16C(H16E,H16F), C16D(H16G,H16H), C17A(H17A,H17B), C17B(H17C,
 H17D), C17C(H17E,H17F), C17D(H17G,H17H), C18A(H18A,H18B), C18B(H18C,H18D),
 C18C(H18E,H18F), C18D(H18G,H18H)
6.c Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C1B(H1B), C1C(H1C), C1D(H1D), C3A(H3A), C3B(H3B), C3C(H3C),
 C3D(H3D), C5A(H5A), C5B(H5B), C5C(H5C), C5D(H5D), C10A(H10A), C10B(H10B),
 C10C(H10C), C10D(H10D)
6.d Idealised Me refined as rotating group:
 C19A(H19A,H19B,H19C), C19B(H19D,H19E,H19F), C19C(H19G,H19H,H19I), C19D(H19J,
 H19K,H19L), C4T(H4TA,H4TB,H4TC), C2S(H2SA,H2SB,H2SC), C2T(H2TA,H2TB,H2TC),
 C4U(H4UA,H4UB,H4UC), C4S(H4SA,H4SB,H4SC), C4V(H4VA,H4VB,H4VC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1A F 0.5318(10) 0.7769(11) 0.2843(7) 0.1480(14) Uani 1 1 d . . . . .
F1B F 0.5298(9) 0.9482(11) 0.4532(7) 0.1480(14) Uani 1 1 d . . . . .
F1C F 0.7200(10) 1.0676(10) 0.4934(7) 0.1480(14) Uani 1 1 d . . . . .
F1D F 0.8100(9) 0.9678(11) 0.3730(7) 0.1480(14) Uani 1 1 d . . . . .
F2A F 0.4935(9) 0.7338(11) 0.2054(7) 0.1480(14) Uani 1 1 d . . . . .
F2B F 0.4763(9) 0.8464(11) 0.4071(7) 0.1480(14) Uani 1 1 d . . . . .
F2C F 0.7098(9) 1.0698(11) 0.5684(7) 0.1480(14) Uani 1 1 d . . . . .
F2D F 0.7279(9) 0.9405(10) 0.3139(7) 0.1480(14) Uani 1 1 d . . . . .
F3A F 0.4236(9) 0.7621(11) 0.2392(7) 0.1480(14) Uani 1 1 d . . . . .
F3B F 0.4301(9) 0.9434(11) 0.4404(7) 0.1480(14) Uani 1 1 d . . . . .
F3C F 0.7575(9) 1.1691(11) 0.5423(7) 0.1480(14) Uani 1 1 d . . . . .
F3D F 0.8018(9) 0.9961(11) 0.2924(7) 0.1480(14) Uani 1 1 d . . . . .
F4A F 0.3221(9) 0.4780(11) 0.2030(7) 0.1480(14) Uani 1 1 d . . . . .
F4B F 0.4433(9) 0.8752(11) 0.6218(6) 0.1480(14) Uani 1 1 d . . . . .
F4C F 0.9949(9) 1.1312(11) 0.6795(7) 0.1480(14) Uani 1 1 d . . . . .
F4D F 0.8562(9) 0.7721(11) 0.1919(6) 0.1480(14) Uani 1 1 d . . . . .
F5A F 0.3472(9) 0.4260(11) 0.2750(7) 0.1480(14) Uani 1 1 d . . . . .
F5B F 0.3830(9) 0.7765(11) 0.5828(7) 0.1480(14) Uani 1 1 d . . . . .
F5C F 1.0233(9) 1.0960(11) 0.6186(7) 0.1480(14) Uani 1 1 d . . . . .
F5D F 0.8302(9) 0.6538(11) 0.2024(7) 0.1480(14) Uani 1 1 d . . . . .
F6A F 0.3822(9) 0.3720(11) 0.2253(7) 0.1480(14) Uani 1 1 d . . . . .
F6B F 0.4666(9) 0.7460(11) 0.6440(7) 0.1480(14) Uani 1 1 d . . . . .
F6C F 1.0400(9) 1.0269(11) 0.6896(7) 0.1480(14) Uani 1 1 d . . . . .
F6D F 0.9213(9) 0.6693(10) 0.2421(7) 0.1480(14) Uani 1 1 d . . . . .
O1A O 0.5349(4) 0.4876(6) 0.4183(4) 0.053(2) Uani 1 1 d . . . . .
O1B O 0.6968(5) 0.7397(6) 0.6282(4) 0.059(3) Uani 1 1 d . . . . .
O1C O 0.9398(4) 0.8016(5) 0.5416(3) 0.045(2) Uani 1 1 d . . . . .
O1D O 0.7767(4) 0.5456(6) 0.3328(3) 0.046(2) Uani 1 1 d . . . . .
O2A O 0.5408(4) 0.5665(5) 0.4938(4) 0.054(2) Uani 1 1 d . . . . .
O2B O 0.8004(4) 0.8037(6) 0.6377(3) 0.052(2) Uani 1 1 d . . . . .
O2C O 0.9295(4) 0.7362(6) 0.4611(3) 0.045(2) Uani 1 1 d . . . . .
O2D O 0.6734(4) 0.4819(5) 0.3222(3) 0.044(2) Uani 1 1 d . . . . .
C1A C 0.5448(7) 0.6047(11) 0.3072(6) 0.0628(16) Uani 1 1 d . . . . .
H1A H 0.582978 0.639715 0.321572 0.075 Uiso 1 1 calc R . . . .
C1B C 0.5496(7) 0.7745(9) 0.5068(6) 0.0562(15) Uani 1 1 d . . . . .
H1B H 0.572584 0.770372 0.484507 0.067 Uiso 1 1 calc R . . . .
C1C C 0.8105(8) 0.9454(10) 0.5648(7) 0.0666(17) Uani 1 1 d . . . . .
H1C H 0.769614 0.916869 0.547600 0.080 Uiso 1 1 calc R . . . .
C1D C 0.8215(6) 0.7918(9) 0.3562(5) 0.0510(13) Uani 1 1 d . . . . .
H1D H 0.811293 0.808258 0.384770 0.061 Uiso 1 1 calc R . . . .
C2A C 0.4868(7) 0.6355(11) 0.2695(6) 0.0628(16) Uani 1 1 d . . . . .
C2B C 0.4984(7) 0.8350(9) 0.4968(6) 0.0562(15) Uani 1 1 d . . . . .
C2C C 0.8138(8) 1.0377(10) 0.5672(7) 0.0666(17) Uani 1 1 d . . . . .
C2D C 0.8161(7) 0.8495(9) 0.3200(5) 0.0510(13) Uani 1 1 d . . . . .
C3A C 0.4310(7) 0.5847(10) 0.2471(6) 0.0628(16) Uani 1 1 d . . . . .
H3A H 0.391743 0.607116 0.221312 0.075 Uiso 1 1 calc R . . . .
C3B C 0.4646(7) 0.8439(9) 0.5265(6) 0.0562(15) Uani 1 1 d . . . . .
H3B H 0.430730 0.885492 0.519017 0.067 Uiso 1 1 calc R . . . .
C3C C 0.8735(7) 1.0807(10) 0.5934(7) 0.0666(17) Uani 1 1 d . . . . .
H3C H 0.875784 1.141540 0.595241 0.080 Uiso 1 1 calc R . . . .
C3D C 0.8326(6) 0.8271(9) 0.2747(5) 0.0510(13) Uani 1 1 d . . . . .
H3D H 0.829527 0.867849 0.248654 0.061 Uiso 1 1 calc R . . . .
C4A C 0.4344(7) 0.5001(11) 0.2635(6) 0.0628(16) Uani 1 1 d . . . . .
C4B C 0.4815(7) 0.7883(9) 0.5699(6) 0.0562(15) Uani 1 1 d . . . . .
C4C C 0.9293(7) 1.0301(10) 0.6164(7) 0.0666(17) Uani 1 1 d . . . . .
C4D C 0.8525(7) 0.7439(9) 0.2731(5) 0.0510(13) Uani 1 1 d . . . . .
C5A C 0.4903(7) 0.4690(11) 0.3022(6) 0.0628(16) Uani 1 1 d . . . . .
H5A H 0.491328 0.411824 0.314286 0.075 Uiso 1 1 calc R . . . .
C5B C 0.5318(7) 0.7285(9) 0.5814(6) 0.0562(15) Uani 1 1 d . . . . .
H5B H 0.543477 0.692267 0.610911 0.067 Uiso 1 1 calc R . . . .
C5C C 0.9292(8) 0.9416(10) 0.6145(7) 0.0666(17) Uani 1 1 d . . . . .
H5C H 0.968885 0.909829 0.630174 0.080 Uiso 1 1 calc R . . . .
C5D C 0.8577(6) 0.6826(9) 0.3125(5) 0.0510(13) Uani 1 1 d . . . . .
H5D H 0.871729 0.625760 0.310116 0.061 Uiso 1 1 calc R . . . .
C6A C 0.5445(7) 0.5201(11) 0.3231(6) 0.0628(16) Uani 1 1 d . . . . .
C6B C 0.5648(7) 0.7235(9) 0.5479(6) 0.0562(15) Uani 1 1 d . . . . .
C6C C 0.8680(7) 0.8996(10) 0.5883(7) 0.0666(17) Uani 1 1 d . . . . .
C6D C 0.8424(7) 0.7054(9) 0.3537(5) 0.0510(13) Uani 1 1 d . . . . .
C7A C 0.6054(5) 0.4847(8) 0.3705(5) 0.040(3) Uani 1 1 d . . . . .
C7B C 0.6208(6) 0.6516(8) 0.5594(5) 0.044(3) Uani 1 1 d . . . . .
C7C C 0.8680(5) 0.8025(8) 0.5883(5) 0.041(3) Uani 1 1 d . . . . .
C7D C 0.8519(6) 0.6408(8) 0.3979(5) 0.045(3) Uani 1 1 d . . . . .
C8A C 0.6651(6) 0.4689(8) 0.3688(5) 0.043(3) Uani 1 1 d . . . . .
C8B C 0.6062(6) 0.5771(8) 0.5306(5) 0.042(3) Uani 1 1 d . . . . .
C8C C 0.8346(6) 0.7558(9) 0.6135(5) 0.049(3) Uani 1 1 d . . . . .
C8D C 0.8932(5) 0.6563(7) 0.4491(4) 0.035(3) Uani 1 1 d . . . . .
C9A C 0.7191(6) 0.4319(7) 0.4130(4) 0.035(3) Uani 1 1 d . . . . .
C9B C 0.6535(6) 0.5097(8) 0.5408(5) 0.042(3) Uani 1 1 d . . . . .
C9C C 0.8382(6) 0.6659(8) 0.6184(4) 0.039(3) Uani 1 1 d . . . . .
C9D C 0.9037(6) 0.5959(7) 0.4883(4) 0.036(3) Uani 1 1 d . . . . .
C10A C 0.7068(7) 0.4166(8) 0.4580(5) 0.045(3) Uani 1 1 d . . . . .
H10A H 0.740706 0.392338 0.487604 0.054 Uiso 1 1 calc R . . . .
C10B C 0.7135(6) 0.5240(8) 0.5797(4) 0.040(3) Uani 1 1 d . . . . .
H10B H 0.745224 0.479218 0.588025 0.048 Uiso 1 1 calc R . . . .
C10C C 0.8768(6) 0.6210(7) 0.5962(4) 0.036(3) Uani 1 1 d . . . . .
H10C H 0.880019 0.560268 0.599339 0.043 Uiso 1 1 calc R . . . .
C10D C 0.8705(6) 0.5191(8) 0.4757(4) 0.039(3) Uani 1 1 d . . . . .
H10D H 0.877925 0.477325 0.502134 0.047 Uiso 1 1 calc R . . . .
C11A C 0.6452(6) 0.4364(8) 0.4605(5) 0.044(3) Uani 1 1 d . . . . .
C11B C 0.7319(6) 0.6023(8) 0.6088(5) 0.043(3) Uani 1 1 d . . . . .
C11C C 0.9098(6) 0.6634(8) 0.5703(4) 0.042(3) Uani 1 1 d . . . . .
C11D C 0.8254(5) 0.5002(8) 0.4243(4) 0.037(3) Uani 1 1 d . . . . .
C12A C 0.5986(6) 0.4693(8) 0.4179(5) 0.045(3) Uani 1 1 d . . . . .
C12B C 0.6837(7) 0.6631(8) 0.5983(5) 0.046(3) Uani 1 1 d . . . . .
C12C C 0.9053(6) 0.7546(7) 0.5662(4) 0.036(3) Uani 1 1 d . . . . .
C12D C 0.8171(6) 0.5628(8) 0.3863(5) 0.043(3) Uani 1 1 d . . . . .
C13A C 0.5298(7) 0.5707(9) 0.4398(6) 0.056(4) Uani 1 1 d . U . . .
H13A H 0.562321 0.610243 0.435473 0.067 Uiso 1 1 calc R . . . .
H13B H 0.485331 0.594597 0.419976 0.067 Uiso 1 1 calc R . . . .
C13B C 0.7317(7) 0.8079(9) 0.6143(7) 0.058(4) Uani 1 1 d . U . . .
H13C H 0.718131 0.807151 0.576175 0.069 Uiso 1 1 calc R . . . .
H13D H 0.717529 0.863554 0.623562 0.069 Uiso 1 1 calc R . . . .
C13C C 0.9080(6) 0.8004(9) 0.4843(5) 0.047(3) Uani 1 1 d . . . . .
H13E H 0.859829 0.794100 0.473756 0.057 Uiso 1 1 calc R . . . .
H13F H 0.915774 0.856395 0.470964 0.057 Uiso 1 1 calc R . . . .
C13D C 0.7079(6) 0.5584(8) 0.3180(5) 0.043(3) Uani 1 1 d . . . . .
H13G H 0.688542 0.579030 0.281659 0.051 Uiso 1 1 calc R . . . .
H13H H 0.701237 0.603750 0.340245 0.051 Uiso 1 1 calc R . . . .
C14A C 0.6346(9) 0.4254(11) 0.5115(6) 0.0737(19) Uani 1 1 d . . . . .
H14A H 0.586174 0.418029 0.501467 0.088 Uiso 1 1 calc R . . . .
C14B C 0.8025(11) 0.6176(16) 0.6474(8) 0.100(3) Uani 1 1 d . . . . .
H14B H 0.799868 0.658107 0.674268 0.120 Uiso 1 1 calc R . . . .
C14C C 0.9528(8) 0.6176(12) 0.5465(6) 0.0681(17) Uani 1 1 d . . . . .
H14C H 0.986385 0.659435 0.545015 0.082 Uiso 1 1 calc R . . . .
C14D C 0.7854(6) 0.4159(7) 0.4103(4) 0.038(3) Uani 1 1 d . . . . .
H14D H 0.776674 0.403017 0.373206 0.045 Uiso 1 1 calc R . . . .
C15A C 0.6683(9) 0.3466(12) 0.5445(6) 0.0737(19) Uani 1 1 d . . . . .
H15A H 0.655744 0.294443 0.522602 0.088 Uiso 1 1 calc R . . . .
H15B H 0.716726 0.353285 0.557230 0.088 Uiso 1 1 calc R . . . .
C15B C 0.8389(12) 0.5378(15) 0.6766(8) 0.100(3) Uani 1 1 d . . . . .
H15C H 0.832428 0.490939 0.651185 0.120 Uiso 1 1 calc R . . . .
H15D H 0.886633 0.550702 0.692625 0.120 Uiso 1 1 calc R . . . .
C15C C 0.9884(8) 0.5407(11) 0.5765(6) 0.0681(17) Uani 1 1 d . . . . .
H15E H 1.017087 0.517450 0.559957 0.082 Uiso 1 1 calc R . . . .
H15F H 0.955601 0.495873 0.574348 0.082 Uiso 1 1 calc R . . . .
C15D C 0.8222(6) 0.3364(8) 0.4428(5) 0.046(3) Uani 1 1 d . . . . .
H15G H 0.868279 0.337210 0.445714 0.056 Uiso 1 1 calc R . . . .
H15H H 0.823164 0.341758 0.478342 0.056 Uiso 1 1 calc R . . . .
C16A C 0.6488(9) 0.3358(12) 0.5911(6) 0.0737(19) Uani 1 1 d . . . . .
H16A H 0.649790 0.392756 0.607106 0.088 Uiso 1 1 calc R . . . .
H16B H 0.602886 0.314389 0.578362 0.088 Uiso 1 1 calc R . . . .
C16B C 0.8174(11) 0.5064(15) 0.7185(8) 0.100(3) Uani 1 1 d . . . . .
H16C H 0.769762 0.492972 0.702838 0.120 Uiso 1 1 calc R . . . .
H16D H 0.824363 0.552489 0.744443 0.120 Uiso 1 1 calc R . . . .
C16C C 1.0305(8) 0.5584(11) 0.6338(6) 0.0681(17) Uani 1 1 d . . . . .
H16E H 1.058019 0.507259 0.648746 0.082 Uiso 1 1 calc R . . . .
H16F H 1.000864 0.566347 0.652256 0.082 Uiso 1 1 calc R . . . .
C16D C 0.7924(7) 0.2526(9) 0.4210(6) 0.063(4) Uani 1 1 d . . . . .
H16G H 0.787031 0.250029 0.384199 0.076 Uiso 1 1 calc R . . . .
H16H H 0.747918 0.249593 0.421494 0.076 Uiso 1 1 calc R . . . .
C17A C 0.6934(9) 0.2738(12) 0.6333(5) 0.0737(19) Uani 1 1 d D . . . .
H17A H 0.687296 0.214534 0.619471 0.088 Uiso 1 1 calc R . . . .
H17B H 0.740119 0.289944 0.643146 0.088 Uiso 1 1 calc R . . . .
C17B C 0.8569(12) 0.4235(15) 0.7467(8) 0.100(3) Uani 1 1 d . . . . .
H17C H 0.843771 0.374893 0.721899 0.120 Uiso 1 1 calc R . . . .
H17D H 0.904513 0.433814 0.756439 0.120 Uiso 1 1 calc R . . . .
C17C C 1.0771(8) 0.6395(11) 0.6445(6) 0.0681(17) Uani 1 1 d . . . . .
H17E H 1.104497 0.635224 0.623898 0.082 Uiso 1 1 calc R . . . .
H17F H 1.050232 0.692320 0.633911 0.082 Uiso 1 1 calc R . . . .
C17D C 0.8317(8) 0.1741(10) 0.4493(8) 0.077(5) Uani 1 1 d . . . . .
H17G H 0.843146 0.181215 0.487007 0.093 Uiso 1 1 calc R . . . .
H17H H 0.803134 0.122781 0.437773 0.093 Uiso 1 1 calc R . . . .
C18A C 0.6765(8) 0.2775(10) 0.6811(5) 0.0737(19) Uani 1 1 d D . . . .
H18A H 0.691276 0.333111 0.699111 0.088 Uiso 1 1 calc R . . . .
H18B H 0.628095 0.273824 0.670128 0.088 Uiso 1 1 calc R . . . .
C18B C 0.8461(11) 0.3988(16) 0.7942(7) 0.100(3) Uani 1 1 d . . . . .
H18C H 0.798393 0.403752 0.786266 0.120 Uiso 1 1 calc R . . . .
H18D H 0.858068 0.337490 0.801558 0.120 Uiso 1 1 calc R . . . .
C18C C 1.1208(8) 0.6441(11) 0.7014(6) 0.0681(17) Uani 1 1 d . . . . .
H18E H 1.153510 0.596945 0.710515 0.082 Uiso 1 1 calc R . . . .
H18F H 1.093917 0.636866 0.722260 0.082 Uiso 1 1 calc R . . . .
C18D C 0.8934(9) 0.1577(10) 0.4413(8) 0.077(5) Uani 1 1 d . . . . .
H18G H 0.923083 0.207745 0.454175 0.093 Uiso 1 1 calc R . . . .
H18H H 0.882515 0.152239 0.403565 0.093 Uiso 1 1 calc R . . . .
C19A C 0.7087(8) 0.2054(10) 0.7180(6) 0.0737(19) Uani 1 1 d D . . . .
H19A H 0.712776 0.155259 0.698333 0.110 Uiso 1 1 calc GR . . . .
H19B H 0.681887 0.190430 0.737504 0.110 Uiso 1 1 calc GR . . . .
H19C H 0.752603 0.223452 0.742227 0.110 Uiso 1 1 calc GR . . . .
C19B C 0.8809(12) 0.4465(15) 0.8405(8) 0.100(3) Uani 1 1 d . . . . .
H19D H 0.922244 0.468033 0.839785 0.150 Uiso 1 1 calc GR . . . .
H19E H 0.890646 0.409215 0.870811 0.150 Uiso 1 1 calc GR . . . .
H19F H 0.853881 0.494982 0.842664 0.150 Uiso 1 1 calc GR . . . .
C19C C 1.1591(8) 0.7367(11) 0.7151(6) 0.0681(17) Uani 1 1 d . . . . .
H19G H 1.180718 0.747302 0.691135 0.102 Uiso 1 1 calc GR . . . .
H19H H 1.192181 0.735758 0.750856 0.102 Uiso 1 1 calc GR . . . .
H19I H 1.127167 0.782563 0.711517 0.102 Uiso 1 1 calc GR . . . .
C19D C 0.9307(10) 0.0745(11) 0.4696(8) 0.088(5) Uani 1 1 d . . . . .
H19J H 0.959941 0.054751 0.453104 0.133 Uiso 1 1 calc GR . . . .
H19K H 0.898574 0.029436 0.466973 0.133 Uiso 1 1 calc GR . . . .
H19L H 0.956730 0.087406 0.506220 0.133 Uiso 1 1 calc GR . . . .
C20A C 0.4827(10) 0.7298(12) 0.2520(9) 0.086(2) Uani 1 1 d . . . . .
C20B C 0.4777(9) 0.8894(12) 0.4460(9) 0.086(2) Uani 1 1 d . . . . .
C20C C 0.7482(10) 1.0836(12) 0.5413(9) 0.086(2) Uani 1 1 d . . . . .
C20D C 0.7929(9) 0.9365(12) 0.3206(9) 0.086(2) Uani 1 1 d . . . . .
C21A C 0.3745(10) 0.4474(12) 0.2450(9) 0.086(2) Uani 1 1 d . . . . .
C21B C 0.4475(9) 0.7955(12) 0.6056(9) 0.086(2) Uani 1 1 d . . . . .
C21C C 0.9985(9) 1.0742(12) 0.6474(9) 0.086(2) Uani 1 1 d . . . . .
C21D C 0.8690(10) 0.7187(12) 0.2304(9) 0.086(2) Uani 1 1 d . . . . .
C4T C 0.7320(12) 0.6540(13) 0.4740(9) 0.116(3) Uani 0.543(11) 1 d D . P A 1
H4TA H 0.693513 0.618488 0.454505 0.174 Uiso 0.543(11) 1 calc GR . P A 1
H4TB H 0.754497 0.630609 0.509030 0.174 Uiso 0.543(11) 1 calc GR . P A 1
H4TC H 0.762203 0.654142 0.456100 0.174 Uiso 0.543(11) 1 calc GR . P A 1
N1S N 0.8528(8) 0.3652(11) 0.5831(7) 0.097(4) Uani 0.54(2) 1 d D . P B 1
C1S C 0.9091(12) 0.341(3) 0.5958(19) 0.097(4) Uani 0.54(2) 1 d D . P B 1
C2S C 0.9692(15) 0.296(2) 0.5990(17) 0.097(4) Uani 0.54(2) 1 d D . P B 1
H2SA H 0.967690 0.287289 0.563882 0.146 Uiso 0.54(2) 1 calc GR . P B 1
H2SB H 0.971909 0.240329 0.615914 0.146 Uiso 0.54(2) 1 calc GR . P B 1
H2SC H 1.007906 0.330618 0.619211 0.146 Uiso 0.54(2) 1 calc GR . P B 1
N1T N 0.8528(8) 0.3652(11) 0.5831(7) 0.097(4) Uani 0.46(2) 1 d D . P B 2
C1T C 0.9005(16) 0.348(3) 0.6217(14) 0.097(4) Uani 0.46(2) 1 d D . P B 2
C2T C 0.9666(15) 0.343(3) 0.6617(15) 0.097(4) Uani 0.46(2) 1 d D . P B 2
H2TA H 0.990121 0.294893 0.654570 0.146 Uiso 0.46(2) 1 calc GR . P B 2
H2TB H 0.964443 0.335524 0.695638 0.146 Uiso 0.46(2) 1 calc GR . P B 2
H2TC H 0.990100 0.396829 0.661719 0.146 Uiso 0.46(2) 1 calc GR . P B 2
N2S N 0.6894(18) 0.805(2) 0.4804(16) 0.116(3) Uani 0.543(11) 1 d D . P A 1
C3S C 0.712(2) 0.735(2) 0.477(2) 0.116(3) Uani 0.543(11) 1 d D . P A 1
N2U N 0.6822(19) 0.735(2) 0.3872(14) 0.116(3) Uani 0.543(11) 1 d D . P A 2
C3U C 0.690(2) 0.696(3) 0.4267(13) 0.116(3) Uani 0.543(11) 1 d D . P A 2
C4U C 0.7320(12) 0.6540(13) 0.4740(9) 0.116(3) Uani 0.543(11) 1 d D . P A 2
H4UA H 0.706481 0.641065 0.494847 0.174 Uiso 0.543(11) 1 calc GR . P A 2
H4UB H 0.768745 0.691999 0.493620 0.174 Uiso 0.543(11) 1 calc GR . P A 2
H4UC H 0.749119 0.600573 0.465671 0.174 Uiso 0.543(11) 1 calc GR . P A 2
N2T N 0.670(2) 0.876(3) 0.4749(18) 0.116(3) Uani 0.457(11) 1 d D . P A 2
C3T C 0.656(3) 0.897(3) 0.4302(19) 0.116(3) Uani 0.457(11) 1 d D . P A 2
C4S C 0.6292(14) 0.9307(16) 0.3710(11) 0.116(3) Uani 0.457(11) 1 d D . P A 2
H4SA H 0.590601 0.896961 0.349475 0.174 Uiso 0.457(11) 1 calc GR . P A 2
H4SB H 0.663804 0.924452 0.357622 0.174 Uiso 0.457(11) 1 calc GR . P A 2
H4SC H 0.616823 0.991324 0.369860 0.174 Uiso 0.457(11) 1 calc GR . P A 2
C4V C 0.6292(14) 0.9307(16) 0.3710(11) 0.116(3) Uani 0.457(11) 1 d D . P A 3
H4VA H 0.611556 0.967402 0.340099 0.174 Uiso 0.457(11) 1 calc GR . P A 3
H4VB H 0.667211 0.958856 0.397581 0.174 Uiso 0.457(11) 1 calc GR . P A 3
H4VC H 0.595095 0.921028 0.384539 0.174 Uiso 0.457(11) 1 calc GR . P A 3
C3V C 0.650(3) 0.848(2) 0.357(2) 0.116(3) Uani 0.457(11) 1 d D . P A 3
N2V N 0.660(2) 0.773(2) 0.3501(19) 0.116(3) Uani 0.457(11) 1 d D . P A 3
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 114.6(10) . . ?
C12B O1B C13B 117.5(9) . . ?
C12C O1C C13C 113.9(8) . . ?
C13D O1D C12D 115.5(9) . . ?
C8B O2A C13A 117.5(9) . . ?
C13B O2B C8C 119.2(10) . . ?
C13C O2C C8D 118.2(8) . . ?
C8A O2D C13D 117.5(9) . . ?
C2A C1A C6A 116.8(14) . . ?
C6B C1B C2B 118.6(12) . . ?
C6C C1C C2C 118.3(14) . . ?
C2D C1D C6D 122.3(12) . . ?
C1A C2A C3A 122.5(15) . . ?
C1A C2A C20A 119.5(15) . . ?
C3A C2A C20A 118.0(14) . . ?
C1B C2B C20B 117.7(13) . . ?
C3B C2B C1B 123.4(14) . . ?
C3B C2B C20B 118.7(13) . . ?
C1C C2C C20C 115.2(15) . . ?
C3C C2C C1C 121.5(15) . . ?
C3C C2C C20C 123.3(15) . . ?
C1D C2D C3D 120.8(13) . . ?
C1D C2D C20D 123.5(14) . . ?
C20D C2D C3D 115.6(13) . . ?
C4A C3A C2A 118.0(14) . . ?
C2B C3B C4B 116.9(13) . . ?
C4C C3C C2C 116.9(14) . . ?
C4D C3D C2D 115.9(12) . . ?
C3A C4A C21A 119.4(14) . . ?
C5A C4A C3A 120.8(14) . . ?
C5A C4A C21A 119.2(15) . . ?
C3B C4B C21B 120.3(13) . . ?
C5B C4B C3B 121.6(12) . . ?
C5B C4B C21B 118.0(14) . . ?
C3C C4C C21C 119.7(13) . . ?
C5C C4C C3C 124.2(15) . . ?
C5C C4C C21C 116.1(14) . . ?
C3D C4D C5D 122.2(12) . . ?
C3D C4D C21D 118.4(13) . . ?
C5D C4D C21D 119.4(13) . . ?
C6A C5A C4A 120.0(15) . . ?
C4B C5B C6B 117.7(14) . . ?
C4C C5C C6C 117.9(15) . . ?
C6D C5D C4D 120.4(13) . . ?
C1A C6A C7A 119.4(13) . . ?
C5A C6A C1A 122.0(14) . . ?
C5A C6A C7A 118.3(13) . . ?
C1B C6B C5B 121.9(13) . . ?
C1B C6B C7B 120.1(11) . . ?
C5B C6B C7B 118.0(12) . . ?
C1C C6C C5C 121.3(14) . . ?
C1C C6C C7C 121.2(13) . . ?
C5C C6C C7C 117.5(13) . . ?
C1D C6D C7D 121.1(11) . . ?
C5D C6D C1D 118.4(12) . . ?
C5D C6D C7D 120.4(12) . . ?
C8A C7A C6A 123.6(11) . . ?
C8A C7A C12A 117.8(11) . . ?
C12A C7A C6A 118.6(10) . . ?
C8B C7B C6B 119.1(12) . . ?
C8B C7B C12B 119.7(11) . . ?
C12B C7B C6B 121.2(11) . . ?
C8C C7C C6C 121.1(12) . . ?
C8C C7C C12C 117.0(11) . . ?
C12C C7C C6C 121.7(11) . . ?
C8D C7D C6D 122.9(12) . . ?
C8D C7D C12D 117.9(11) . . ?
C12D C7D C6D 119.2(12) . . ?
O2D C8A C9A 119.0(10) . . ?
C7A C8A O2D 119.4(12) . . ?
C7A C8A C9A 121.4(10) . . ?
O2A C8B C9B 121.1(11) . . ?
C7B C8B O2A 117.5(11) . . ?
C7B C8B C9B 121.2(12) . . ?
C7C C8C O2B 117.0(12) . . ?
C9C C8C O2B 120.0(11) . . ?
C9C C8C C7C 122.9(11) . . ?
C7D C8D O2C 118.0(10) . . ?
C7D C8D C9D 122.5(11) . . ?
C9D C8D O2C 119.4(10) . . ?
C8A C9A C14D 120.3(9) . . ?
C10A C9A C8A 116.4(10) . . ?
C10A C9A C14D 123.2(11) . . ?
C8B C9B C14A 120.3(13) . . ?
C10B C9B C8B 116.4(11) . . ?
C10B C9B C14A 123.2(12) . . ?
C8C C9C C10C 117.9(10) . . ?
C8C C9C C14B 121.2(13) . . ?
C10C C9C C14B 120.9(14) . . ?
C8D C9D C14C 119.8(11) . . ?
C10D C9D C8D 118.5(11) . . ?
C10D C9D C14C 121.7(11) . . ?
C9A C10A C11A 122.2(12) . . ?
C9B C10B C11B 124.1(11) . . ?
C11C C10C C9C 121.7(11) . . ?
C9D C10D C11D 122.0(11) . . ?
C10A C11A C14A 121.2(13) . . ?
C12A C11A C10A 117.0(11) . . ?
C12A C11A C14A 121.6(12) . . ?
C10B C11B C14B 121.1(14) . . ?
C12B C11B C10B 116.4(12) . . ?
C12B C11B C14B 122.4(14) . . ?
C10C C11C C12C 118.9(10) . . ?
C10C C11C C14C 123.5(12) . . ?
C12C C11C C14C 117.6(12) . . ?
C10D C11D C14D 122.4(10) . . ?
C12D C11D C10D 117.1(11) . . ?
C12D C11D C14D 120.5(11) . . ?
C7A C12A O1A 116.0(11) . . ?
C11A C12A O1A 118.8(11) . . ?
C11A C12A C7A 125.1(11) . . ?
C7B C12B O1B 118.4(11) . . ?
C11B C12B O1B 119.6(12) . . ?
C11B C12B C7B 122.0(11) . . ?
O1C C12C C7C 117.0(10) . . ?
O1C C12C C11C 121.3(10) . . ?
C7C C12C C11C 121.6(10) . . ?
C7D C12D O1D 117.5(11) . . ?
C11D C12D O1D 120.3(11) . . ?
C11D C12D C7D 122.0(12) . . ?
O2A C13A O1A 112.9(11) . . ?
O2B C13B O1B 115.7(12) . . ?
O2C C13C O1C 114.7(10) . . ?
O1D C13D O2D 113.5(10) . . ?
C9B C14A C11A 107.1(12) . . ?
C9B C14A C15A 113.6(14) . . ?
C15A C14A C11A 115.4(13) . . ?
C9C C14B C15B 114.2(17) . . ?
C11B C14B C9C 107.2(13) . . ?
C11B C14B C15B 115.2(18) . . ?
C11C C14C C9D 104.6(10) . . ?
C15C C14C C9D 113.5(13) . . ?
C15C C14C C11C 113.9(12) . . ?
C9A C14D C11D 108.4(9) . . ?
C9A C14D C15D 113.1(9) . . ?
C11D C14D C15D 114.3(10) . . ?
C16A C15A C14A 111.4(14) . . ?
C16B C15B C14B 114.7(19) . . ?
C14C C15C C16C 114.3(14) . . ?
C16D C15D C14D 114.4(11) . . ?
C17A C16A C15A 114.2(13) . . ?
C15B C16B C17B 111.8(18) . . ?
C15C C16C C17C 115.2(14) . . ?
C15D C16D C17D 115.0(13) . . ?
C18A C17A C16A 110.1(12) . . ?
C18B C17B C16B 113.8(19) . . ?
C18C C17C C16C 109.8(14) . . ?
C18D C17D C16D 115.1(15) . . ?
C19A C18A C17A 111.1(12) . . ?
C19B C18B C17B 117.1(19) . . ?
C17C C18C C19C 110.2(13) . . ?
C17D C18D C19D 113.1(15) . . ?
F1A C20A F2A 102.4(16) . . ?
F1A C20A C2A 112.4(17) . . ?
F2A C20A C2A 108.9(16) . . ?
F3A C20A F1A 115.7(19) . . ?
F3A C20A F2A 104.0(18) . . ?
F3A C20A C2A 112.4(16) . . ?
F1B C20B C2B 106.8(17) . . ?
F2B C20B F1B 102.0(16) . . ?
F2B C20B F3B 119(2) . . ?
F2B C20B C2B 113.3(16) . . ?
F3B C20B F1B 99.9(16) . . ?
F3B C20B C2B 113.0(16) . . ?
F1C C20C F2C 113.9(19) . . ?
F1C C20C F3C 103.0(17) . . ?
F1C C20C C2C 113.2(18) . . ?
F2C C20C C2C 110.3(16) . . ?
F3C C20C F2C 105.6(17) . . ?
F3C C20C C2C 110.3(17) . . ?
F1D C20D C2D 111.9(15) . . ?
F2D C20D F1D 87.9(15) . . ?
F2D C20D C2D 113.2(16) . . ?
F3D C20D F1D 109.9(18) . . ?
F3D C20D F2D 106.9(17) . . ?
F3D C20D C2D 121.9(17) . . ?
F4A C21A C4A 116.5(16) . . ?
F5A C21A F4A 101.7(15) . . ?
F5A C21A F6A 102.5(17) . . ?
F5A C21A C4A 121(2) . . ?
F6A C21A F4A 98.8(19) . . ?
F6A C21A C4A 113.2(15) . . ?
F4B C21B F5B 99.2(16) . . ?
F4B C21B C4B 115.1(15) . . ?
F5B C21B C4B 112.9(19) . . ?
F6B C21B F4B 108.9(19) . . ?
F6B C21B F5B 102.0(17) . . ?
F6B C21B C4B 116.6(16) . . ?
F4C C21C F6C 88.6(17) . . ?
F4C C21C C4C 111.8(16) . . ?
F5C C21C F4C 116.6(19) . . ?
F5C C21C F6C 113.5(17) . . ?
F5C C21C C4C 110.8(19) . . ?
F6C C21C C4C 114.0(16) . . ?
F4D C21D F5D 96.6(19) . . ?
F4D C21D F6D 117.5(17) . . ?
F4D C21D C4D 118.1(16) . . ?
F5D C21D C4D 112.0(15) . . ?
F6D C21D F5D 90.1(16) . . ?
F6D C21D C4D 116.1(18) . . ?
N1S C1S C2S 164(5) . . ?
N1T C1T C2T 164(5) . . ?
N2S C3S C4T 174(5) . . ?
N2U C3U C4U 151(5) . . ?
N2T C3T C4S 172(5) . . ?
N2V C3V C4V 168(6) . . ?
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 C20A 1.31(3) . ?
F1B C20B 1.41(2) . ?
F1C C20C 1.25(2) . ?
F1D C20D 1.43(3) . ?
F2A C20A 1.40(2) . ?
F2B C20B 1.26(2) . ?
F2C C20C 1.35(2) . ?
F2D C20D 1.36(2) . ?
F3A C20A 1.30(2) . ?
F3B C20B 1.29(2) . ?
F3C C20C 1.33(2) . ?
F3D C20D 1.27(2) . ?
F4A C21A 1.36(2) . ?
F4B C21B 1.32(2) . ?
F4C C21C 1.27(2) . ?
F4D C21D 1.29(2) . ?
F5A C21A 1.25(2) . ?
F5B C21B 1.33(2) . ?
F5C C21C 1.18(2) . ?
F5D C21D 1.34(3) . ?
F6A C21A 1.32(2) . ?
F6B C21B 1.24(2) . ?
F6C C21C 1.37(2) . ?
F6D C21D 1.30(2) . ?
O1A C12A 1.427(15) . ?
O1A C13A 1.435(16) . ?
O1B C12B 1.407(15) . ?
O1B C13B 1.438(16) . ?
O1C C12C 1.402(14) . ?
O1C C13C 1.463(15) . ?
O1D C12D 1.420(15) . ?
O1D C13D 1.409(15) . ?
O2A C8B 1.399(16) . ?
O2A C13A 1.423(18) . ?
O2B C8C 1.398(15) . ?
O2B C13B 1.385(17) . ?
O2C C8D 1.432(14) . ?
O2C C13C 1.362(15) . ?
O2D C8A 1.388(15) . ?
O2D C13D 1.429(15) . ?
C1A C2A 1.37(2) . ?
C1A C6A 1.38(2) . ?
C1B C2B 1.40(2) . ?
C1B C6B 1.32(2) . ?
C1C C2C 1.42(2) . ?
C1C C6C 1.36(2) . ?
C1D C2D 1.309(19) . ?
C1D C6D 1.42(2) . ?
C2A C3A 1.38(2) . ?
C2A C20A 1.52(2) . ?
C2B C3B 1.311(19) . ?
C2B C20B 1.55(2) . ?
C2C C3C 1.39(2) . ?
C2C C20C 1.50(2) . ?
C2D C3D 1.478(18) . ?
C2D C20D 1.44(2) . ?
C3A C4A 1.37(2) . ?
C3B C4B 1.40(2) . ?
C3C C4C 1.37(2) . ?
C3D C4D 1.361(19) . ?
C4A C5A 1.36(2) . ?
C4A C21A 1.45(3) . ?
C4B C5B 1.37(2) . ?
C4B C21B 1.46(2) . ?
C4C C5C 1.36(2) . ?
C4C C21C 1.57(3) . ?
C4D C5D 1.415(19) . ?
C4D C21D 1.42(2) . ?
C5A C6A 1.35(2) . ?
C5B C6B 1.383(19) . ?
C5C C6C 1.40(2) . ?
C5D C6D 1.355(18) . ?
C6A C7A 1.555(18) . ?
C6B C7B 1.589(18) . ?
C6C C7C 1.50(2) . ?
C6D C7D 1.530(18) . ?
C7A C8A 1.348(17) . ?
C7A C12A 1.401(19) . ?
C7B C8B 1.363(18) . ?
C7B C12B 1.384(19) . ?
C7C C8C 1.395(18) . ?
C7C C12C 1.407(17) . ?
C7D C8D 1.368(17) . ?
C7D C12D 1.391(19) . ?
C8A C9A 1.443(17) . ?
C8B C9B 1.415(18) . ?
C8C C9C 1.391(19) . ?
C8D C9D 1.381(17) . ?
C9A C10A 1.396(17) . ?
C9A C14D 1.502(17) . ?
C9B C10B 1.348(17) . ?
C9B C14A 1.50(2) . ?
C9C C10C 1.406(16) . ?
C9C C14B 1.52(2) . ?
C9D C10D 1.362(18) . ?
C9D C14C 1.581(19) . ?
C10A C11A 1.410(19) . ?
C10B C11B 1.420(18) . ?
C10C C11C 1.370(16) . ?
C10D C11D 1.407(17) . ?
C11A C12A 1.319(18) . ?
C11A C14A 1.53(2) . ?
C11B C12B 1.353(18) . ?
C11B C14B 1.51(3) . ?
C11C C12C 1.411(18) . ?
C11C C14C 1.519(19) . ?
C11D C12D 1.387(18) . ?
C11D C14D 1.529(17) . ?
C14A C15A 1.52(2) . ?
C14B C15B 1.51(3) . ?
C14C C15C 1.48(2) . ?
C14D C15D 1.545(17) . ?
C15A C16A 1.52(2) . ?
C15B C16B 1.50(3) . ?
C15C C16C 1.51(2) . ?
C15D C16D 1.47(2) . ?
C16A C17A 1.53(2) . ?
C16B C17B 1.57(3) . ?
C16C C17C 1.56(2) . ?
C16D C17D 1.51(2) . ?
C17A C18A 1.512(9) . ?
C17B C18B 1.48(3) . ?
C17C C18C 1.49(2) . ?
C17D C18D 1.47(2) . ?
C18A C19A 1.487(9) . ?
C18B C19B 1.41(3) . ?
C18C C19C 1.62(2) . ?
C18D C19D 1.56(2) . ?
C4T C3S 1.34(4) . ?
N1S C1S 1.198(18) . ?
C1S C2S 1.458(19) . ?
N1T C1T 1.193(19) . ?
C1T C2T 1.44(2) . ?
N2S C3S 1.202(19) . ?
N2U C3U 1.198(19) . ?
C3U C4U 1.421(19) . ?
N2T C3T 1.20(2) . ?
C3T C4S 1.60(5) . ?
C4V C3V 1.458(19) . ?
C3V N2V 1.204(19) . ?
