#------------------------------------------------------------------------------
#$Date: 2023-04-04 12:48:03 +0300 (Tue, 04 Apr 2023) $
#$Revision: 282267 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/13/7131398.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_7131398
loop_
_publ_author_name
'Salsi, Federico'
'Hagenbach, Adelheid'
'Figueroa, Joshua S.'
'Abram, Ulrich'
_publ_section_title
;
 Na[Tc(CO)(CNp-F-ArDArF2)₄]: an isocyanide
 analogue of the elusive Na[Tc(CO)₅].
;
_journal_issue                   27
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4028
_journal_page_last               4031
_journal_paper_doi               10.1039/d3cc00946g
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety
'C93 H32 F52 N4 O Tc, C18 H36 N2 Na O6, 0.5(C4 H8 O), 0.25(C7 H8)'
_chemical_formula_sum            'C114.75 H74 F52 N6 Na O7.5 Tc'
_chemical_formula_weight         2765.79
_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             2022-12-08
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_audit_update_record
;
2023-01-30 deposited with the CCDC.	2023-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.0673(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.0710(4)
_cell_length_b                   23.6777(4)
_cell_length_c                   24.0500(5)
_cell_measurement_reflns_used    9739
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      73.74
_cell_measurement_theta_min      2.82
_cell_volume                     11880.1(4)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL n/a (Sheldrick, 2015)'
_computing_structure_solution    'XT n/a (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CMOS area detector'
_diffrn_detector_type            'PHOTON 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Bruker D8 Venture Duo'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'W/C multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            154012
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.430
_diffrn_reflns_theta_min         2.613
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS 1.0'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.280
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.5775
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1370 before and 0.0727 after correction.
The Ratio of minimum to maximum transmission is 0.7666.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       plate
_exptl_crystal_F_000             5546
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.949
_refine_diff_density_min         -2.016
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1574
_refine_ls_number_reflns         22513
_refine_ls_number_restraints     244
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0883
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1568P)²+39.8351P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2425
_refine_ls_wR_factor_ref         0.2647
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16821
_reflns_number_total             22513
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc00946g2.cif
_cod_data_source_block           Tcminus1
_cod_depositor_comments
'Adding full bibliography for 7131398--7131400.cif.'
_cod_original_formula_sum        'C114.75 H74 F52 N6 Na O7.50 Tc'
_cod_database_code               7131398
_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   0.956
_shelx_estimated_absorpt_t_min   0.611
_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
 C1A-C1B \\sim C1B-C1E
 with sigma of 0.02
 C3-C1A \\sim C3-C1B
 with sigma of 0.04
 C11-C12 \\sim C12-C13 \\sim C13-C14 \\sim C14-C15 \\sim C15-C16 \\sim C16-C11
 with sigma of 0.02
 C11-C15 \\sim C11-C13 \\sim C16-C14 \\sim C12-C16 \\sim C13-C15 \\sim C12-C14
 with sigma of 0.04
 C10-C16 \\sim C10-C12
 with sigma of 0.04
 C6-C7 \\sim C7-C8 \\sim C8-C9
 with sigma of 0.02
 O2-C6 \\sim O2-C9
 with sigma of 0.02
 O2-C7 \\sim O2-C8
 with sigma of 0.04
 C7-C9 \\sim C6-C8
 with sigma of 0.04
 F01Y-C04A \\sim F2-C04A
 with sigma of 0.02
 F03N-C04A \\sim F03O-C04A
 with sigma of 0.02
 F046-C04A \\sim F0-C04A
 with sigma of 0.02
 F01B-C040 \\sim F01C-C040
 with sigma of 0.02
 F01U-C040 \\sim F01V-C040
 with sigma of 0.02
 F03C-C040 \\sim F03D-C040
 with sigma of 0.02
3. Restrained planarity
 C10, C11, C12, C13, C14, C15, C16
 with sigma of 0.1
4. Rigid bond restraints
 O3C, C10C, C11C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C10C, C9C, O3C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C3 \\sim O19 \\sim C1A \\sim C1B \\sim C1E: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
O2 \\sim C6 \\sim C7 \\sim C8 \\sim C9: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(NaC) = Uanis(C1C) = Uanis(C2C) = Uanis(O1C) = Uanis(C3C) = Uanis(C4C) =
Uanis(O2C) = Uanis(C5C) = Uanis(C6C) = Uanis(C7C) = Uanis(C8C) = Uanis(O4C) =
Uanis(C9C) = Uanis(C10C) = Uanis(O3C) = Uanis(C11C) = Uanis(C12C) = Uanis(C13C)
= Uanis(C14C) = Uanis(O5C) = Uanis(C15C) = Uanis(C17C) = Uanis(C18C) =
Uanis(N2C) = Uanis(NaD) = Uanis(N1D) = Uanis(C1D) = Uanis(C2D) = Uanis(O1D) =
Uanis(C3D) = Uanis(C4D) = Uanis(O2D) = Uanis(C5D) = Uanis(C6D) = Uanis(C7D) =
Uanis(C8D) = Uanis(O4D) = Uanis(C9D) = Uanis(C10D) = Uanis(O3D) = Uanis(C11D) =
Uanis(C12D) = Uanis(C13D) = Uanis(C14D) = Uanis(O5D) = Uanis(O6D) = Uanis(C17D)
= Uanis(C18D) = Uanis(N2D) = Uanis(C16C) = Uanis(O6C) = Uanis(C15D) =
Uanis(C16D)
Uanis(NaC) = Uanis(C3C) = Uanis(C5C) = Uanis(C9C) = Uanis(C11C) = Uanis(C15C) =
Uanis(C17C) = Uanis(C1C) = Uanis(NaD) = Uanis(C4C) = Uanis(O2C) = Uanis(C6C) =
Uanis(C7C) = Uanis(C13C) = Uanis(C12C) = Uanis(O3C) = Uanis(O4C) = Uanis(C8C) =
Uanis(C2C) = Uanis(O1C) = Uanis(C16C) = Uanis(O6C) = Uanis(C14C) = Uanis(O5C) =
Uanis(C18C) = Uanis(N2C)
Uanis(C11C) = Uanis(C10C) = Uanis(O3C)
Uanis(NaC) = Uanis(C1C) = Uanis(C2C) = Uanis(O1C) = Uanis(C3C) = Uanis(C4C) =
Uanis(O2C) = Uanis(C5C) = Uanis(C6C) = Uanis(C7C) = Uanis(C8C) = Uanis(O4C) =
Uanis(C9C) = Uanis(C10C) = Uanis(O3C) = Uanis(C11C) = Uanis(C12C) = Uanis(C13C)
= Uanis(C14C) = Uanis(O5C) = Uanis(C15C) = Uanis(C17C) = Uanis(C18C) =
Uanis(N2C) = Uanis(NaD) = Uanis(C1D) = Uanis(C2D) = Uanis(O1D) = Uanis(C3D) =
Uanis(C4D) = Uanis(O2D) = Uanis(C5D) = Uanis(C6D) = Uanis(C7D) = Uanis(C8D) =
Uanis(O4D) = Uanis(C9D) = Uanis(C10D) = Uanis(O3D) = Uanis(C11D) = Uanis(C12D)
= Uanis(C13D) = Uanis(C14D) = Uanis(O5D) = Uanis(C15D) = Uanis(C17D) =
Uanis(C18D) = Uanis(N2D) = Uanis(C16C) = Uanis(O6C) = Uanis(C16D) = Uanis(O6D)
Uanis(O2D) = Uanis(NaC) = Uanis(N1C) = Uanis(C5C) = Uanis(C17C) = Uanis(C3C) =
Uanis(C15C) = Uanis(C11C) = Uanis(NaD) = Uanis(C9C) = Uanis(C1C) = Uanis(C10C)
= Uanis(O3C) = Uanis(C12C) = Uanis(O5C) = Uanis(N1D) = Uanis(C8D) = Uanis(O4D)
= Uanis(C10D) = Uanis(C11D) = Uanis(O2C) = Uanis(C6C) = Uanis(O6C) =
Uanis(C18C) = Uanis(C1D) = Uanis(O1D) = Uanis(C14D) = Uanis(C16D) = Uanis(C5D)
= Uanis(C4C) = Uanis(C6D) = Uanis(O1C) = Uanis(C16C) = Uanis(N2C) = Uanis(C12D)
= Uanis(C9D) = Uanis(C13C) = Uanis(O4C) = Uanis(C7C) = Uanis(C2D) = Uanis(C2C)
= Uanis(C3D) = Uanis(C4D) = Uanis(C8C) = Uanis(C14C) = Uanis(O5D) = Uanis(O3D)
= Uanis(C15D) = Uanis(C17D) = Uanis(C7D) = Uanis(C18D) = Uanis(O6D) =
Uanis(C13D) = Uanis(N2D)
Uanis(O3C) = Uanis(C9C) = Uanis(C10C)
Uiso(O2) = Uiso(C6) = Uiso(C7) = Uiso(C8) = Uiso(C9)
Uiso(O2) = Uiso(C6) = Uiso(C7) = Uiso(C8) = Uiso(C9) = Uiso(C10) = Uiso(C11) =
Uiso(C12) = Uiso(C13) = Uiso(C14) = Uiso(C15) = Uiso(C16)
Uanis(F046) = Uanis(F2) = Uanis(F03O) = Uanis(F01Y) = Uanis(F03N) = Uanis(F0)
Uanis(F01C) = Uanis(F01B) = Uanis(F03D) = Uanis(F03C) = Uanis(F01V) =
Uanis(F01U)
6. Rigid body (RIGU) restrains
 O3C, C10C, C11C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10C, C9C, O3C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3, O19, C1A, C1B, C1E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10, C11, C12, C13, C14, C15, C16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2, C6, C7, C8, C9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Same fragment restrains
{NaD, N1D, C1D, C2D, O1D, C3D, C4D, O2D, C5D, C6D, C7D, C8D, O4D, C9D, C10D,
O3D, C11D, C12D, C13D, C14D, O5D, C15D, C16D, O6D, C17D, C18D, N2D} sigma for
1-2: 0.02, 1-3: 0.04
as in
{NaC, N1C, C1C, C2C, O1C, C3C, C4C, O2C, C5C, C6C, C7C, C8C, O4C, C9C, C10C,
O3C, C11C, C12C, C13C, C14C, O5C, C15C, C16C, O6C, C17C, C18C, N2C}
8. Others
 Sof(NaD)=Sof(N1D)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(C2D)=Sof(H2DA)=Sof(H2DB)=
 Sof(O1D)=Sof(C3D)=Sof(H3DA)=Sof(H3DB)=Sof(C4D)=Sof(H4DA)=Sof(H4DB)=Sof(O2D)=
 Sof(C5D)=Sof(H5DA)=Sof(H5DB)=Sof(C6D)=Sof(H6DA)=Sof(H6DB)=Sof(C7D)=Sof(H7DA)=
 Sof(H7DB)=Sof(C8D)=Sof(H8DA)=Sof(H8DB)=Sof(O4D)=Sof(C9D)=Sof(H9DA)=Sof(H9DB)=
 Sof(C10D)=Sof(H10C)=Sof(H10D)=Sof(O3D)=Sof(C11D)=Sof(H11C)=Sof(H11D)=Sof(C12D)=
 Sof(H12C)=Sof(H12D)=Sof(C13D)=Sof(H13C)=Sof(H13D)=Sof(C14D)=Sof(H14C)=
 Sof(H14D)=Sof(O5D)=Sof(C15D)=Sof(H15C)=Sof(H15D)=Sof(C16D)=Sof(H16C)=Sof(H16D)=
 Sof(O6D)=Sof(C17D)=Sof(H17C)=Sof(H17D)=Sof(C18D)=Sof(H18C)=Sof(H18D)=Sof(N2D)=
 1-FVAR(1)
 Sof(NaC)=Sof(N1C)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(C2C)=Sof(H2CA)=Sof(H2CB)=
 Sof(O1C)=Sof(C3C)=Sof(H3CA)=Sof(H3CB)=Sof(C4C)=Sof(H4CA)=Sof(H4CB)=Sof(O2C)=
 Sof(C5C)=Sof(H5CA)=Sof(H5CB)=Sof(C6C)=Sof(H6CA)=Sof(H6CB)=Sof(C7C)=Sof(H7CA)=
 Sof(H7CB)=Sof(C8C)=Sof(H8CA)=Sof(H8CB)=Sof(O4C)=Sof(C9C)=Sof(H9CA)=Sof(H9CB)=
 Sof(C10C)=Sof(H10A)=Sof(H10B)=Sof(O3C)=Sof(C11C)=Sof(H11A)=Sof(H11B)=Sof(C12C)=
 Sof(H12A)=Sof(H12B)=Sof(C13C)=Sof(H13A)=Sof(H13B)=Sof(C14C)=Sof(H14A)=
 Sof(H14B)=Sof(O5C)=Sof(C15C)=Sof(H15A)=Sof(H15B)=Sof(C16C)=Sof(H16A)=Sof(H16B)=
 Sof(O6C)=Sof(C17C)=Sof(H17A)=Sof(H17B)=Sof(C18C)=Sof(H18A)=Sof(H18B)=Sof(N2C)=
 FVAR(1)
 Sof(F03O)=Sof(F2)=Sof(F0)=1-FVAR(2)
 Sof(F01Y)=Sof(F03N)=Sof(F046)=FVAR(2)
 Sof(F03D)=Sof(F01C)=Sof(F01V)=1-FVAR(3)
 Sof(F01B)=Sof(F01U)=Sof(F03C)=FVAR(3)
 Fixed Sof: O2(0.25) C6(0.25) H6A(0.25) H6B(0.25) C7(0.25) H7A(0.25) H7B(0.25)
 C8(0.25) H8A(0.25) H8B(0.25) C9(0.25) H9A(0.25) H9B(0.25) C10(0.25) H10E(0.25)
 H10F(0.25) H10G(0.25) C11(0.25) C12(0.25) H12(0.25) C13(0.25) H13(0.25)
 C14(0.25) H14(0.25) C15(0.25) H15(0.25) C16(0.25) H16(0.25) C3(0.25) H3A(0.25)
 H3B(0.25) O19(0.25) C1A(0.25) H1AA(0.25) H1AB(0.25) C1B(0.25) H1BA(0.25)
 H1BB(0.25) C1E(0.25) H1EA(0.25) H1EB(0.25)
9.a Free rotating group:
 O2(C6,C7,C8,C9), C10(C11,C12,C13,C14,C15,C16), C3(O19,C1A,C1B,C1E)
9.b Secondary CH2 refined with riding coordinates:
 C1C(H1CA,H1CB), C2C(H2CA,H2CB), C3C(H3CA,H3CB), C4C(H4CA,H4CB), C5C(H5CA,
 H5CB), C6C(H6CA,H6CB), C7C(H7CA,H7CB), C8C(H8CA,H8CB), C9C(H9CA,H9CB),
 C10C(H10A,H10B), C11C(H11A,H11B), C12C(H12A,H12B), C13C(H13A,H13B), C14C(H14A,
 H14B), C15C(H15A,H15B), C16C(H16A,H16B), C17C(H17A,H17B), C18C(H18A,H18B),
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C1D(H1DA,H1DB), C2D(H2DA,
 H2DB), C3D(H3DA,H3DB), C4D(H4DA,H4DB), C5D(H5DA,H5DB), C6D(H6DA,H6DB),
 C7D(H7DA,H7DB), C8D(H8DA,H8DB), C9D(H9DA,H9DB), C10D(H10C,H10D), C11D(H11C,
 H11D), C12D(H12C,H12D), C13D(H13C,H13D), C14D(H14C,H14D), C15D(H15C,H15D),
 C16D(H16C,H16D), C17D(H17C,H17D), C18D(H18C,H18D), C3(H3A,H3B), C1A(H1AA,H1AB),
  C1B(H1BA,H1BB), C1E(H1EA,H1EB)
9.c Me refined with riding coordinates:
 C10(H10E,H10F,H10G)
9.d Aromatic/amide H refined with riding coordinates:
 C1K(H1K), C1M(H1M), C01P(H01P), C020(H020), C022(H022), C024(H024),
 C026(H026), C027(H027), C02C(H02C), C02F(H02F), C02G(H02G), C02H(H02H),
 C02I(H02I), C02K(H02K), C02M(H02M), C02N(H02N), C02Q(H02Q), C02S(H02S),
 C02V(H02V), C02Y(H02Y), C035(H035), C036(H036), C037(H037), C03A(H03A),
 C03I(H03I), C03K(H03K), C03L(H03L), C03R(H03R), C03S(H03S), C03T(H03T),
 C041(H041), C047(H047), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16)
;
_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
Tc Tc 0.35334(2) 0.34112(2) 0.66657(2) 0.02591(13) Uani 1 1 d . . . . .
F0F F 0.5199(2) 0.30139(18) 0.6063(2) 0.0671(12) Uani 1 1 d . . . . .
NaC Na 0.6785(3) 0.1564(2) 0.5596(2) 0.0728(5) Uani 0.670(4) 1 d D . P A 1
N1C N 0.7777(5) 0.1593(4) 0.6524(4) 0.0728(5) Uani 0.670(4) 1 d D . P A 1
C1C C 0.7547(6) 0.1303(6) 0.6990(5) 0.0728(5) Uani 0.670(4) 1 d D . P A 1
H1CA H 0.735706 0.158697 0.722027 0.087 Uiso 0.670(4) 1 calc R U P A 1
H1CB H 0.791890 0.113339 0.722904 0.087 Uiso 0.670(4) 1 calc R U P A 1
C2C C 0.7030(7) 0.0820(6) 0.6820(5) 0.0728(5) Uani 0.670(4) 1 d D . P A 1
H2CA H 0.723659 0.050041 0.665040 0.087 Uiso 0.670(4) 1 calc R U P A 1
H2CB H 0.686745 0.068049 0.716122 0.087 Uiso 0.670(4) 1 calc R U P A 1
O1C O 0.6561(4) 0.1000(4) 0.6472(3) 0.0728(5) Uani 0.670(4) 1 d D . P A 1
C3C C 0.6084(6) 0.1284(6) 0.6773(5) 0.0728(5) Uani 0.670(4) 1 d D . P A 1
H3CA H 0.626383 0.163086 0.696527 0.087 Uiso 0.670(4) 1 calc R U P A 1
H3CB H 0.592989 0.102973 0.705214 0.087 Uiso 0.670(4) 1 calc R U P A 1
C4C C 0.5557(7) 0.1422(6) 0.6302(6) 0.0728(5) Uani 0.670(4) 1 d D . P A 1
H4CA H 0.540297 0.107157 0.610343 0.087 Uiso 0.670(4) 1 calc R U P A 1
H4CB H 0.519280 0.159828 0.645559 0.087 Uiso 0.670(4) 1 calc R U P A 1
O2C O 0.5790(4) 0.1791(4) 0.5930(4) 0.0728(5) Uani 0.670(4) 1 d D . P A 1
C5C C 0.5298(6) 0.2008(6) 0.5472(5) 0.0728(5) Uani 0.670(4) 1 d D . P A 1
H5CA H 0.488568 0.207179 0.561454 0.087 Uiso 0.670(4) 1 calc R U P A 1
H5CB H 0.544100 0.236918 0.532309 0.087 Uiso 0.670(4) 1 calc R U P A 1
C6C C 0.5225(6) 0.1568(6) 0.5024(6) 0.0728(5) Uani 0.670(4) 1 d D . P A 1
H6CA H 0.514513 0.119820 0.519432 0.087 Uiso 0.670(4) 1 calc R U P A 1
H6CB H 0.484621 0.165960 0.474641 0.087 Uiso 0.670(4) 1 calc R U P A 1
C7C C 0.7948(6) 0.2162(5) 0.6568(6) 0.0728(5) Uani 0.670(4) 1 d D . P A 1
H7CA H 0.821853 0.225267 0.627428 0.087 Uiso 0.670(4) 1 calc R U P A 1
H7CB H 0.820864 0.222806 0.693759 0.087 Uiso 0.670(4) 1 calc R U P A 1
C8C C 0.7374(7) 0.2557(6) 0.6505(5) 0.0728(5) Uani 0.670(4) 1 d D . P A 1
H8CA H 0.703800 0.242215 0.672192 0.087 Uiso 0.670(4) 1 calc R U P A 1
H8CB H 0.749978 0.294649 0.662297 0.087 Uiso 0.670(4) 1 calc R U P A 1
O4C O 0.6984(4) 0.2207(4) 0.4781(3) 0.0728(5) Uani 0.670(4) 1 d D . P A 1
C9C C 0.7359(7) 0.2844(6) 0.5517(5) 0.0728(5) Uani 0.670(4) 1 d D U P A 1
H9CA H 0.781032 0.274406 0.549123 0.087 Uiso 0.670(4) 1 calc R U P A 1
H9CB H 0.735395 0.323944 0.565009 0.087 Uiso 0.670(4) 1 calc R U P A 1
C10C C 0.6983(7) 0.2812(6) 0.4941(5) 0.0728(5) Uani 0.670(4) 1 d D U P A 1
H10A H 0.653956 0.294849 0.494459 0.087 Uiso 0.670(4) 1 calc R U P A 1
H10B H 0.718715 0.304513 0.467316 0.087 Uiso 0.670(4) 1 calc R U P A 1
O3C O 0.7157(4) 0.2524(4) 0.5886(3) 0.0728(5) Uani 0.670(4) 1 d D U P A 1
C11C C 0.6638(6) 0.2095(6) 0.4301(5) 0.0728(5) Uani 0.670(4) 1 d D . P A 1
H11A H 0.677518 0.173301 0.414878 0.087 Uiso 0.670(4) 1 calc R U P A 1
H11B H 0.668555 0.239770 0.402553 0.087 Uiso 0.670(4) 1 calc R U P A 1
C12C C 0.5800(7) 0.2048(6) 0.4432(6) 0.0728(5) Uani 0.670(4) 1 d D . P A 1
H12A H 0.568696 0.237315 0.465795 0.087 Uiso 0.670(4) 1 calc R U P A 1
H12B H 0.550264 0.203632 0.407527 0.087 Uiso 0.670(4) 1 calc R U P A 1
C13C C 0.8336(6) 0.1303(6) 0.6331(5) 0.0728(5) Uani 0.670(4) 1 d D . P A 1
H13A H 0.831816 0.089633 0.642173 0.087 Uiso 0.670(4) 1 calc R U P A 1
H13B H 0.873544 0.145836 0.654123 0.087 Uiso 0.670(4) 1 calc R U P A 1
C14C C 0.8361(6) 0.1367(7) 0.5711(5) 0.0728(5) Uani 0.670(4) 1 d D . P A 1
H14A H 0.842018 0.177017 0.562329 0.087 Uiso 0.670(4) 1 calc R U P A 1
H14B H 0.873571 0.115602 0.561150 0.087 Uiso 0.670(4) 1 calc R U P A 1
O5C O 0.7785(4) 0.1159(4) 0.5375(4) 0.0728(5) Uani 0.670(4) 1 d D . P A 1
C15C C 0.7733(7) 0.0566(6) 0.5280(8) 0.0728(5) Uani 0.670(4) 1 d D . P A 1
H15A H 0.772420 0.036533 0.564034 0.087 Uiso 0.670(4) 1 calc R U P A 1
H15B H 0.810648 0.042773 0.511097 0.087 Uiso 0.670(4) 1 calc R U P A 1
C16C C 0.7123(6) 0.0454(9) 0.4889(8) 0.0728(5) Uani 0.670(4) 1 d D . P A 1
H16A H 0.711172 0.068082 0.454165 0.087 Uiso 0.670(4) 1 calc R U P A 1
H16B H 0.708956 0.004971 0.478601 0.087 Uiso 0.670(4) 1 calc R U P A 1
O6C O 0.6613(5) 0.0615(4) 0.5188(4) 0.0728(5) Uani 0.670(4) 1 d D . P A 1
C17C C 0.5991(6) 0.0490(6) 0.4889(6) 0.0728(5) Uani 0.670(4) 1 d D . P A 1
H17A H 0.567261 0.046772 0.515387 0.087 Uiso 0.670(4) 1 calc R U P A 1
H17B H 0.599978 0.012143 0.469531 0.087 Uiso 0.670(4) 1 calc R U P A 1
C18C C 0.5796(7) 0.0981(5) 0.4438(5) 0.0728(5) Uani 0.670(4) 1 d D . P A 1
H18A H 0.611317 0.100201 0.417128 0.087 Uiso 0.670(4) 1 calc R U P A 1
H18B H 0.537017 0.090056 0.422222 0.087 Uiso 0.670(4) 1 calc R U P A 1
N2C N 0.5778(5) 0.1523(4) 0.4741(4) 0.0728(5) Uani 0.670(4) 1 d D . P A 1
F003 F 0.55790(17) 0.35358(15) 0.97847(16) 0.0485(9) Uani 1 1 d . . . . .
F004 F 0.10061(16) 0.14598(14) 0.66792(15) 0.0435(8) Uani 1 1 d . . . . .
F005 F 0.4507(2) 0.63961(15) 0.49744(16) 0.0535(10) Uani 1 1 d . . . . .
F006 F 0.3262(2) 0.14392(16) 0.95399(16) 0.0585(11) Uani 1 1 d . . . . .
F007 F 0.24406(16) 0.44847(15) 0.71867(18) 0.0510(9) Uani 1 1 d . . . . .
F008 F 0.5031(2) 0.3691(2) 1.04535(16) 0.0635(11) Uani 1 1 d . . . . .
F009 F 0.37048(18) 0.52952(14) 0.86553(18) 0.0545(10) Uani 1 1 d . . . . .
F00A F 0.3068(2) 0.51388(17) 0.92451(18) 0.0632(11) Uani 1 1 d . . . . .
F00B F 0.28362(19) 0.48374(15) 0.84006(18) 0.0585(11) Uani 1 1 d . . . . .
F00C F -0.00787(17) 0.30593(18) 0.45430(19) 0.0626(11) Uani 1 1 d . . . . .
F00D F 0.4000(3) 0.68917(16) 0.6987(2) 0.0730(13) Uani 1 1 d . . . . .
F00E F 0.5810(2) 0.52774(17) 0.92101(19) 0.0644(12) Uani 1 1 d . . . . .
F00G F 0.5405(2) 0.43877(16) 1.00252(19) 0.0643(12) Uani 1 1 d . . . . .
F00H F 0.21152(18) 0.53340(16) 0.7036(2) 0.0683(13) Uani 1 1 d . . . . .
F00I F 0.1934(3) 0.34427(18) 0.38962(17) 0.0687(13) Uani 1 1 d . . . . .
F00J F 0.45741(19) 0.20541(17) 0.8262(2) 0.0624(11) Uani 1 1 d . . . . .
F00K F 0.2352(2) 0.4818(2) 0.63558(19) 0.0719(13) Uani 1 1 d . . . . .
F00L F 0.1894(2) 0.4100(2) 0.32862(17) 0.0731(13) Uani 1 1 d . . . . .
O1 O 0.4007(2) 0.22928(19) 0.6218(2) 0.0522(11) Uani 1 1 d . . . . .
F00N F 0.1184(2) 0.53249(19) 0.5527(2) 0.0713(13) Uani 1 1 d . . . . .
N2 N 0.4705(2) 0.39448(19) 0.74685(19) 0.0309(9) Uani 1 1 d . . . . .
F00P F 0.3240(2) 0.09751(19) 0.4715(2) 0.0736(13) Uani 1 1 d . . . . .
F00Q F 0.1222(2) 0.23011(16) 0.6467(3) 0.0879(19) Uani 1 1 d . . . . .
F00R F 0.3840(2) 0.3577(2) 0.4879(3) 0.0808(15) Uani 1 1 d . . . . .
F00S F 0.3600(3) 0.1002(3) 0.5987(2) 0.0847(15) Uani 1 1 d . . . . .
N5 N 0.3692(2) 0.44201(19) 0.5821(2) 0.0355(11) Uani 1 1 d . . . . .
F00U F 0.4719(2) 0.65015(17) 0.6567(2) 0.0704(13) Uani 1 1 d . . . . .
N3 N 0.3209(2) 0.30213(18) 0.78482(18) 0.0319(10) Uani 1 1 d . . . . .
F00W F 0.0639(2) 0.4775(2) 0.4916(3) 0.0827(15) Uani 1 1 d . . . . .
F00X F 0.2792(2) 0.3761(2) 0.3648(2) 0.0790(15) Uani 1 1 d . . . . .
F00Y F 0.1354(2) 0.1621(3) 0.59055(17) 0.0785(15) Uani 1 1 d . . . . .
N4 N 0.2106(2) 0.33648(19) 0.6049(2) 0.0348(10) Uani 1 1 d . . . . .
F010 F 0.4177(2) 0.0940(2) 0.6777(2) 0.0806(15) Uani 1 1 d . . . . .
F011 F 0.3764(3) 0.65545(19) 0.6154(2) 0.0761(14) Uani 1 1 d . . . . .
F012 F 0.5410(2) 0.15409(18) 0.8385(3) 0.0878(18) Uani 1 1 d . . . . .
F013 F 0.2371(3) 0.10921(19) 0.4187(2) 0.099(2) Uani 1 1 d . . . . .
F014 F 0.5008(3) 0.1785(3) 0.7558(2) 0.0970(18) Uani 1 1 d . . . . .
F015 F 0.4377(2) 0.2837(3) 0.5057(3) 0.111(2) Uani 1 1 d . . . . .
F016 F 0.2377(3) 0.09345(18) 0.5053(3) 0.0882(17) Uani 1 1 d . . . . .
C17 C 0.3697(2) 0.3337(2) 0.8987(2) 0.0295(11) Uani 1 1 d . . . . .
C18 C 0.3513(3) 0.5185(2) 0.5157(2) 0.0285(10) Uani 1 1 d . . . . .
F019 F 0.0901(2) 0.5611(2) 0.4681(3) 0.0936(18) Uani 1 1 d . . . . .
C4 C 0.2639(3) 0.3348(2) 0.6283(2) 0.0291(11) Uani 1 1 d . . . . .
F01B F 0.7476(5) 0.3234(5) 0.7742(5) 0.0714(12) Uani 0.503(9) 1 d D . P B 1
C01C C 0.2877(3) 0.4952(2) 0.4909(2) 0.0324(12) Uani 1 1 d . . . . .
C01D C 0.2179(3) 0.2692(2) 0.5051(2) 0.0353(12) Uani 1 1 d . . . . .
C2 C 0.4281(2) 0.3740(2) 0.7146(2) 0.0310(11) Uani 1 1 d . . . . .
C01F C 0.3226(2) 0.2612(2) 0.8269(2) 0.0292(11) Uani 1 1 d . . . . .
F01G F 0.3956(3) 0.3012(3) 0.4231(2) 0.124(3) Uani 1 1 d . . . . .
C1I C 0.4278(3) 0.5121(2) 0.7518(2) 0.0359(12) Uani 1 1 d . . . . .
F01J F 0.6926(3) 0.5234(3) 0.7046(2) 0.103(2) Uani 1 1 d . . . . .
C1K C 0.2741(3) 0.2994(3) 0.5010(2) 0.0386(13) Uani 1 1 d . . . . .
H1K H 0.276177 0.338696 0.509233 0.046 Uiso 1 1 calc R U . . .
C1L C 0.2880(3) 0.1841(2) 0.7552(2) 0.0336(12) Uani 1 1 d . . . . .
C1M C 0.3393(3) 0.3844(2) 0.8796(2) 0.0314(11) Uani 1 1 d . . . . .
H1M H 0.300960 0.383523 0.853639 0.038 Uiso 1 1 calc R U . . .
C1 C 0.3829(3) 0.2721(3) 0.6375(2) 0.0377(13) Uani 1 1 d . . . . .
C01P C 0.4268(3) 0.3366(2) 0.9356(2) 0.0324(11) Uani 1 1 d . . . . .
H01P H 0.448015 0.302719 0.948563 0.039 Uiso 1 1 calc R U . . .
C01Q C 0.4962(2) 0.4289(2) 0.7905(2) 0.0334(12) Uani 1 1 d . . . . .
C01R C 0.4555(3) 0.5079(2) 0.5747(2) 0.0339(12) Uani 1 1 d . . . . .
C01S C 0.3436(3) 0.2767(2) 0.8826(2) 0.0305(11) Uani 1 1 d . . . . .
F01T F 0.3422(3) 0.0353(2) 0.6551(3) 0.0972(19) Uani 1 1 d . . . . .
F01U F 0.7386(5) 0.2333(5) 0.7784(5) 0.0714(12) Uani 0.503(9) 1 d D . P B 1
C01V C 0.3060(3) 0.2046(2) 0.8138(2) 0.0331(11) Uani 1 1 d . . . . .
C01W C 0.3919(3) 0.4884(2) 0.5572(2) 0.0309(11) Uani 1 1 d . . . . .
C19 C 0.3309(2) 0.3130(2) 0.7378(2) 0.0288(11) Uani 1 1 d . . . . .
F01Y F 0.0649(6) 0.5654(4) 0.6835(6) 0.099(2) Uani 0.635(10) 1 d D . P C 1
F01Z F 0.1720(4) 0.4014(3) 0.8200(3) 0.119(3) Uani 1 1 d . . . . .
C020 C 0.3303(3) 0.1507(2) 0.7307(3) 0.0374(13) Uani 1 1 d . . . . .
H020 H 0.371981 0.143977 0.750300 0.045 Uiso 1 1 calc R U . . .
C5 C 0.3632(2) 0.4043(2) 0.6132(2) 0.0308(11) Uani 1 1 d . . . . .
C022 C 0.6354(3) 0.3414(3) 0.8207(2) 0.0376(13) Uani 1 1 d . . . . .
H022 H 0.663281 0.373176 0.824246 0.045 Uiso 1 1 calc R U . . .
C023 C 0.3658(3) 0.4358(2) 0.8991(2) 0.0341(12) Uani 1 1 d . . . . .
C024 C 0.3720(3) 0.5689(2) 0.4954(2) 0.0350(12) Uani 1 1 d . . . . .
H024 H 0.345046 0.589563 0.467628 0.042 Uiso 1 1 calc R U . . .
F25 F 0.5683(4) 0.3006(3) 0.6892(2) 0.121(3) Uani 1 1 d . . . . .
C026 C 0.2845(3) 0.4554(2) 0.4485(2) 0.0354(12) Uani 1 1 d . . . . .
H026 H 0.323004 0.441963 0.436827 0.043 Uiso 1 1 calc R U . . .
C027 C 0.3087(3) 0.1652(2) 0.8571(3) 0.0393(13) Uani 1 1 d . . . . .
H027 H 0.298683 0.126623 0.849058 0.047 Uiso 1 1 calc R U . . .
C028 C 0.2097(3) 0.1696(2) 0.6730(2) 0.0363(12) Uani 1 1 d . . . . .
C029 C 0.4321(3) 0.5890(2) 0.5159(3) 0.0399(13) Uani 1 1 d . . . . .
C02A C 0.1558(3) 0.3290(2) 0.5664(2) 0.0335(12) Uani 1 1 d . . . . .
C02B C 0.5554(3) 0.2484(2) 0.8125(2) 0.0360(12) Uani 1 1 d . . . . .
C02C C 0.2520(3) 0.1360(2) 0.6493(3) 0.0411(14) Uani 1 1 d . . . . .
H02C H 0.239486 0.119167 0.613549 0.049 Uiso 1 1 calc R U . . .
C02D C 0.6596(3) 0.2882(3) 0.8123(2) 0.0399(13) Uani 1 1 d . . . . .
C02E C 0.4534(3) 0.3885(2) 0.9537(3) 0.0367(12) Uani 1 1 d . . . . .
C02F C 0.2315(3) 0.5147(2) 0.5077(3) 0.0376(13) Uani 1 1 d . . . . .
H02F H 0.232997 0.542314 0.536504 0.045 Uiso 1 1 calc R U . . .
C02G C 0.3437(3) 0.2367(2) 0.9251(2) 0.0358(12) Uani 1 1 d . . . . .
H02G H 0.355999 0.247227 0.963235 0.043 Uiso 1 1 calc R U . . .
C02H C 0.4743(3) 0.5590(2) 0.5533(2) 0.0379(13) Uani 1 1 d . . . . .
H02H H 0.516372 0.573045 0.564674 0.045 Uiso 1 1 calc R U . . .
C02I C 0.5747(3) 0.4412(3) 0.8733(3) 0.0437(14) Uani 1 1 d . . . . .
H02I H 0.608358 0.426985 0.900075 0.052 Uiso 1 1 calc R U . . .
C02J C 0.4777(3) 0.4858(3) 0.7940(2) 0.0368(12) Uani 1 1 d . . . . .
C02K C 0.6198(3) 0.2406(3) 0.8079(2) 0.0396(13) Uani 1 1 d . . . . .
H02K H 0.636300 0.204124 0.801933 0.048 Uiso 1 1 calc R U . . .
C02L C 0.5033(3) 0.4755(3) 0.6133(2) 0.0400(13) Uani 1 1 d . . . . .
C02M C 0.3256(3) 0.2141(3) 0.4750(2) 0.0415(14) Uani 1 1 d . . . . .
H02M H 0.362238 0.195445 0.464973 0.050 Uiso 1 1 calc R U . . .
C02N C 0.3672(3) 0.4881(2) 0.7379(2) 0.0360(12) Uani 1 1 d . . . . .
H02N H 0.357490 0.452826 0.753459 0.043 Uiso 1 1 calc R U . . .
C02O C 0.0982(3) 0.3536(2) 0.5775(3) 0.0401(14) Uani 1 1 d . . . . .
C02P C 0.3213(3) 0.5163(2) 0.7011(3) 0.0407(13) Uani 1 1 d . . . . .
C02Q C 0.4413(3) 0.5637(3) 0.7282(3) 0.0438(14) Uani 1 1 d . . . . .
H02Q H 0.481933 0.580950 0.738509 0.053 Uiso 1 1 calc R U . . .
C02R C 0.0935(3) 0.3852(2) 0.6296(3) 0.0436(15) Uani 1 1 d . . . . .
C02S C 0.2269(3) 0.1942(2) 0.7258(2) 0.0344(12) Uani 1 1 d . . . . .
H02S H 0.197422 0.217504 0.741579 0.041 Uiso 1 1 calc R U . . .
C02T C 0.5704(2) 0.3487(2) 0.8241(2) 0.0341(12) Uani 1 1 d . . . . .
C02U C 0.1582(3) 0.2968(2) 0.5181(2) 0.0366(13) Uani 1 1 d . . . . .
C02V C 0.2166(3) 0.2114(2) 0.4944(2) 0.0363(12) Uani 1 1 d . . . . .
H02V H 0.178610 0.190454 0.496871 0.044 Uiso 1 1 calc R U . . .
C02W C 0.5462(3) 0.4069(2) 0.8307(2) 0.0363(12) Uani 1 1 d . . . . .
F02X F 0.1689(4) 0.3215(3) 0.7852(3) 0.133(3) Uani 1 1 d . . . . .
C02Y C 0.1022(3) 0.2893(3) 0.4797(3) 0.0412(14) Uani 1 1 d . . . . .
H02Y H 0.102510 0.267540 0.446579 0.049 Uiso 1 1 calc R U . . .
F02Z F 0.6628(3) 0.4799(3) 0.7730(2) 0.125(3) Uani 1 1 d . . . . .
C030 C 0.5545(3) 0.4953(3) 0.8768(3) 0.0485(16) Uani 1 1 d . . . . .
C031 C 0.3268(3) 0.2718(3) 0.4848(2) 0.0392(13) Uani 1 1 d . . . . .
C032 C 0.1722(3) 0.4934(3) 0.4822(3) 0.0443(14) Uani 1 1 d . . . . .
C033 C 0.3262(3) 0.1829(3) 0.9119(3) 0.0418(14) Uani 1 1 d . . . . .
C035 C 0.3356(3) 0.5670(3) 0.6759(3) 0.0443(14) Uani 1 1 d . . . . .
H035 H 0.304241 0.585291 0.649799 0.053 Uiso 1 1 calc R U . . .
C036 C 0.4228(3) 0.4386(2) 0.9359(2) 0.0380(13) Uani 1 1 d . . . . .
H036 H 0.440456 0.474007 0.948662 0.046 Uiso 1 1 calc R U . . .
C037 C 0.5088(3) 0.4167(3) 0.6105(3) 0.0420(14) Uani 1 1 d . . . . .
H037 H 0.479151 0.395825 0.584925 0.050 Uiso 1 1 calc R U . . .
C038 C 0.3315(3) 0.4902(2) 0.8819(3) 0.0425(14) Uani 1 1 d . . . . .
C039 C 0.3953(3) 0.5900(2) 0.6893(3) 0.0424(14) Uani 1 1 d . . . . .
C03A C 0.5074(3) 0.5191(3) 0.8377(3) 0.0448(15) Uani 1 1 d . . . . .
H03A H 0.495502 0.557555 0.840772 0.054 Uiso 1 1 calc R U . . .
C03B C 0.5135(3) 0.3876(3) 0.9945(3) 0.0448(15) Uani 1 1 d . . . . .
F03C F 0.7656(4) 0.2789(6) 0.8552(4) 0.0714(12) Uani 0.503(9) 1 d D . P B 1
C03D C 0.2704(3) 0.1841(3) 0.4802(2) 0.0380(13) Uani 1 1 d . . . . .
C03E C 0.5136(3) 0.1975(3) 0.8085(3) 0.0481(15) Uani 1 1 d . . . . .
C03F C 0.2259(3) 0.4348(2) 0.4227(2) 0.0394(13) Uani 1 1 d . . . . .
C03G C 0.3130(3) 0.1269(2) 0.6779(3) 0.0395(13) Uani 1 1 d . . . . .
C03H C 0.1423(3) 0.1771(3) 0.6447(3) 0.0423(14) Uani 1 1 d . . . . .
C03I C 0.1185(3) 0.3633(2) 0.6822(3) 0.0419(14) Uani 1 1 d . . . . .
H03I H 0.140631 0.328250 0.684401 0.050 Uiso 1 1 calc R U . . .
C03J C 0.3860(3) 0.3040(3) 0.4762(3) 0.0449(15) Uani 1 1 d . . . . .
C03K C 0.5308(3) 0.3019(2) 0.8200(2) 0.0348(12) Uani 1 1 d . . . . .
H03K H 0.486511 0.306278 0.822474 0.042 Uiso 1 1 calc R U . . .
C03L C 0.1695(3) 0.4535(3) 0.4401(3) 0.0452(15) Uani 1 1 d . . . . .
H03L H 0.129377 0.438987 0.423235 0.054 Uiso 1 1 calc R U . . .
C03M C 0.5947(3) 0.4757(4) 0.6870(3) 0.059(2) Uani 1 1 d . . . . .
F03N F -0.0108(5) 0.5340(4) 0.6244(5) 0.099(2) Uani 0.635(10) 1 d D . P C 1
C03O C 0.0466(3) 0.3144(3) 0.4916(3) 0.0474(16) Uani 1 1 d . . . . .
F03P F 0.0891(3) 0.3548(4) 0.8156(3) 0.135(3) Uani 1 1 d . . . . .
C03Q C 0.2536(3) 0.4941(3) 0.6894(3) 0.0474(15) Uani 1 1 d . . . . .
C03R C 0.0432(3) 0.3461(3) 0.5379(3) 0.0506(17) Uani 1 1 d . . . . .
H03R H 0.003785 0.363181 0.543572 0.061 Uiso 1 1 calc R U . . .
C03S C 0.0802(3) 0.4449(3) 0.7287(4) 0.0569(18) Uani 1 1 d . . . . .
H03S H 0.076024 0.465402 0.761965 0.068 Uiso 1 1 calc R U . . .
C03T C 0.0612(3) 0.4371(3) 0.6272(3) 0.0499(17) Uani 1 1 d . . . . .
H03T H 0.042839 0.452108 0.591932 0.060 Uiso 1 1 calc R U . . .
C03U C 0.2228(3) 0.3919(3) 0.3763(3) 0.0508(16) Uani 1 1 d . . . . .
C03V C 0.1112(3) 0.3921(3) 0.7316(3) 0.0495(16) Uani 1 1 d . . . . .
F03W F 0.6165(3) 0.5554(4) 0.7464(3) 0.133(3) Uani 1 1 d . . . . .
C03X C 0.5655(3) 0.3269(4) 0.6405(3) 0.059(2) Uani 1 1 d . . . . .
C03Y C 0.5569(3) 0.3888(3) 0.6446(3) 0.0471(15) Uani 1 1 d . . . . .
C03Z C 0.0560(3) 0.4666(3) 0.6764(4) 0.0572(19) Uani 1 1 d . . . . .
C040 C 0.7289(3) 0.2828(3) 0.8064(3) 0.0498(16) Uani 1 1 d D . . . .
C041 C 0.5473(3) 0.5047(3) 0.6524(3) 0.0485(16) Uani 1 1 d . . . . .
H041 H 0.544600 0.544599 0.655173 0.058 Uiso 1 1 calc R U . . .
C042 C 0.2675(3) 0.1220(3) 0.4688(3) 0.0451(15) Uani 1 1 d . . . . .
C043 C 0.1119(3) 0.5164(3) 0.4986(4) 0.064(2) Uani 1 1 d . . . . .
C044 C 0.4115(4) 0.6460(3) 0.6654(3) 0.0559(18) Uani 1 1 d . . . . .
C045 C 0.3580(3) 0.0893(3) 0.6530(3) 0.0547(17) Uani 1 1 d . . . . .
F046 F -0.0122(5) 0.5301(4) 0.7153(5) 0.099(2) Uani 0.635(10) 1 d D . P C 1
C047 C 0.6002(3) 0.4184(4) 0.6835(3) 0.060(2) Uani 1 1 d . . . . .
H047 H 0.633030 0.398957 0.707124 0.072 Uiso 1 1 calc R U . . .
C048 C 0.1350(3) 0.3677(3) 0.7865(3) 0.0551(17) Uani 1 1 d . . . . .
C04A C 0.0245(4) 0.5231(4) 0.6730(4) 0.077(3) Uani 1 1 d D . . . .
C04B C 0.6412(4) 0.5096(5) 0.7280(4) 0.079(3) Uani 1 1 d . . . . .
O2 O -0.0280(16) 0.2437(12) 0.6729(15) 0.126(5) Uiso 0.25 1 d DG U P D 2
C6 C -0.050(2) 0.2854(17) 0.7091(11) 0.126(5) Uiso 0.25 1 d DG U P D 2
H6A H -0.014867 0.296400 0.739002 0.151 Uiso 0.25 1 calc R U P D 2
H6B H -0.086022 0.270441 0.726997 0.151 Uiso 0.25 1 calc R U P D 2
C7 C -0.072(2) 0.3362(13) 0.6718(17) 0.126(5) Uiso 0.25 1 d DG U P D 2
H7A H -0.035738 0.362470 0.668979 0.151 Uiso 0.25 1 calc R U P D 2
H7B H -0.106916 0.356943 0.686023 0.151 Uiso 0.25 1 calc R U P D 2
C8 C -0.095(2) 0.3076(17) 0.6153(15) 0.126(5) Uiso 0.25 1 d DG U P D 2
H8A H -0.139027 0.293201 0.613675 0.151 Uiso 0.25 1 calc R U P D 2
H8B H -0.092587 0.333782 0.583489 0.151 Uiso 0.25 1 calc R U P D 2
C9 C -0.046(2) 0.2592(16) 0.6152(13) 0.126(5) Uiso 0.25 1 d DG U P D 2
H9A H -0.066317 0.226731 0.593404 0.151 Uiso 0.25 1 calc R U P D 2
H9B H -0.008604 0.271721 0.598235 0.151 Uiso 0.25 1 calc R U P D 2
C10 C -0.1484(19) 0.4113(15) 0.6725(19) 0.126(5) Uiso 0.25 1 d DG U P E 1
H10E H -0.161277 0.424771 0.707789 0.189 Uiso 0.25 1 calc R U P E 1
H10F H -0.124806 0.441228 0.656021 0.189 Uiso 0.25 1 calc R U P E 1
H10G H -0.186639 0.401288 0.646282 0.189 Uiso 0.25 1 calc R U P E 1
C11 C -0.1061(13) 0.3602(11) 0.6838(12) 0.126(5) Uiso 0.25 1 d DG U P E 1
C12 C -0.0812(17) 0.3327(15) 0.6404(11) 0.126(5) Uiso 0.25 1 d DG U P E 1
H12 H -0.090879 0.346770 0.603212 0.151 Uiso 0.25 1 calc R U P E 1
C13 C -0.0427(19) 0.2857(15) 0.6503(15) 0.126(5) Uiso 0.25 1 d DG U P E 1
H13 H -0.026138 0.267674 0.620152 0.151 Uiso 0.25 1 calc R U P E 1
C14 C -0.0284(17) 0.2649(13) 0.7047(17) 0.126(5) Uiso 0.25 1 d DG U P E 1
H14 H -0.002067 0.232391 0.711812 0.151 Uiso 0.25 1 calc R U P E 1
C15 C -0.0525(18) 0.2917(15) 0.7482(13) 0.126(5) Uiso 0.25 1 d DG U P E 1
H15 H -0.042435 0.277741 0.785458 0.151 Uiso 0.25 1 calc R U P E 1
C16 C -0.0911(17) 0.3387(14) 0.7381(11) 0.126(5) Uiso 0.25 1 d DG U P E 1
H16 H -0.107619 0.356632 0.768337 0.151 Uiso 0.25 1 calc R U P E 1
F1 F 0.6192(2) 0.3150(3) 0.6189(3) 0.109(2) Uani 1 1 d . . . . .
NaD Na 0.6681(4) 0.1458(4) 0.5612(4) 0.0728(5) Uani 0.330(4) 1 d D . P A 2
N1D N 0.7842(7) 0.1578(7) 0.6383(7) 0.0728(5) Uani 0.330(4) 1 d D . P A 2
C1D C 0.7573(12) 0.1521(10) 0.6931(8) 0.0728(5) Uani 0.330(4) 1 d D . P A 2
H1DA H 0.722776 0.179761 0.696105 0.087 Uiso 0.330(4) 1 calc R U P A 2
H1DB H 0.791057 0.155749 0.725973 0.087 Uiso 0.330(4) 1 calc R U P A 2
C2D C 0.7307(12) 0.0894(9) 0.6857(9) 0.0728(5) Uani 0.330(4) 1 d D . P A 2
H2DA H 0.768782 0.064568 0.691920 0.087 Uiso 0.330(4) 1 calc R U P A 2
H2DB H 0.706790 0.082811 0.717752 0.087 Uiso 0.330(4) 1 calc R U P A 2
O1D O 0.6967(7) 0.0704(6) 0.6443(6) 0.0728(5) Uani 0.330(4) 1 d D . P A 2
C3D C 0.6367(10) 0.0426(8) 0.6546(10) 0.0728(5) Uani 0.330(4) 1 d D . P A 2
H3DA H 0.643452 0.012345 0.683239 0.087 Uiso 0.330(4) 1 calc R U P A 2
H3DB H 0.610609 0.028483 0.619871 0.087 Uiso 0.330(4) 1 calc R U P A 2
C4D C 0.6106(12) 0.0983(10) 0.6769(8) 0.0728(5) Uani 0.330(4) 1 d D . P A 2
H4DA H 0.572570 0.090414 0.695592 0.087 Uiso 0.330(4) 1 calc R U P A 2
H4DB H 0.643807 0.116222 0.704497 0.087 Uiso 0.330(4) 1 calc R U P A 2
O2D O 0.5937(7) 0.1349(7) 0.6297(6) 0.0728(5) Uani 0.330(4) 1 d D . P A 2
C5D C 0.5236(9) 0.1361(12) 0.6101(9) 0.0728(5) Uani 0.330(4) 1 d D . P A 2
H5DA H 0.506397 0.097363 0.611981 0.087 Uiso 0.330(4) 1 calc R U P A 2
H5DB H 0.502720 0.160025 0.635996 0.087 Uiso 0.330(4) 1 calc R U P A 2
C6D C 0.5064(11) 0.1575(11) 0.5529(8) 0.0728(5) Uani 0.330(4) 1 d D . P A 2
H6DA H 0.460607 0.149133 0.540085 0.087 Uiso 0.330(4) 1 calc R U P A 2
H6DB H 0.511698 0.199047 0.553123 0.087 Uiso 0.330(4) 1 calc R U P A 2
C7D C 0.7970(10) 0.2083(8) 0.6187(11) 0.0728(5) Uani 0.330(4) 1 d D . P A 2
H7DA H 0.793175 0.205427 0.577321 0.087 Uiso 0.330(4) 1 calc R U P A 2
H7DB H 0.842409 0.217061 0.632676 0.087 Uiso 0.330(4) 1 calc R U P A 2
C8D C 0.7576(10) 0.2571(9) 0.6324(10) 0.0728(5) Uani 0.330(4) 1 d D . P A 2
H8DA H 0.776533 0.293752 0.623544 0.087 Uiso 0.330(4) 1 calc R U P A 2
H8DB H 0.749785 0.256798 0.672007 0.087 Uiso 0.330(4) 1 calc R U P A 2
O4D O 0.6426(8) 0.2082(6) 0.4782(6) 0.0728(5) Uani 0.330(4) 1 d D . P A 2
C9D C 0.7131(12) 0.2573(11) 0.5403(7) 0.0728(5) Uani 0.330(4) 1 d D . P A 2
H9DA H 0.745455 0.228673 0.533791 0.087 Uiso 0.330(4) 1 calc R U P A 2
H9DB H 0.737206 0.292997 0.548214 0.087 Uiso 0.330(4) 1 calc R U P A 2
C10D C 0.6767(13) 0.2660(8) 0.4864(9) 0.0728(5) Uani 0.330(4) 1 d D . P A 2
H10C H 0.704529 0.273047 0.457200 0.087 Uiso 0.330(4) 1 calc R U P A 2
H10D H 0.645717 0.297383 0.486656 0.087 Uiso 0.330(4) 1 calc R U P A 2
O3D O 0.6953(7) 0.2426(6) 0.5904(6) 0.0728(5) Uani 0.330(4) 1 d D . P A 2
C11D C 0.5998(10) 0.1971(11) 0.4351(9) 0.0728(5) Uani 0.330(4) 1 d D . P A 2
H11C H 0.617589 0.170860 0.409254 0.087 Uiso 0.330(4) 1 calc R U P A 2
H11D H 0.586483 0.232267 0.414451 0.087 Uiso 0.330(4) 1 calc R U P A 2
C12D C 0.5311(10) 0.1648(10) 0.4618(9) 0.0728(5) Uani 0.330(4) 1 d D . P A 2
H12C H 0.500363 0.195075 0.467685 0.087 Uiso 0.330(4) 1 calc R U P A 2
H12D H 0.509454 0.139322 0.432404 0.087 Uiso 0.330(4) 1 calc R U P A 2
C13D C 0.8218(11) 0.1114(10) 0.6190(9) 0.0728(5) Uani 0.330(4) 1 d D . P A 2
H13C H 0.798189 0.075191 0.617356 0.087 Uiso 0.330(4) 1 calc R U P A 2
H13D H 0.863691 0.107002 0.643025 0.087 Uiso 0.330(4) 1 calc R U P A 2
C14D C 0.8298(9) 0.1330(14) 0.5600(9) 0.0728(5) Uani 0.330(4) 1 d D . P A 2
H14C H 0.836857 0.174350 0.560243 0.087 Uiso 0.330(4) 1 calc R U P A 2
H14D H 0.866260 0.114148 0.545790 0.087 Uiso 0.330(4) 1 calc R U P A 2
O5D O 0.7681(7) 0.1181(8) 0.5250(6) 0.0728(5) Uani 0.330(4) 1 d D . P A 2
C15D C 0.7678(11) 0.0568(10) 0.5212(16) 0.0728(5) Uani 0.330(4) 1 d D . P A 2
H15C H 0.768620 0.039706 0.558838 0.087 Uiso 0.330(4) 1 calc R U P A 2
H15D H 0.805669 0.043303 0.504833 0.087 Uiso 0.330(4) 1 calc R U P A 2
C16D C 0.7072(11) 0.0413(17) 0.4839(15) 0.0728(5) Uani 0.330(4) 1 d D . P A 2
H16C H 0.702824 0.063891 0.448979 0.087 Uiso 0.330(4) 1 calc R U P A 2
H16D H 0.707775 0.000792 0.473805 0.087 Uiso 0.330(4) 1 calc R U P A 2
O6D O 0.6550(8) 0.0527(7) 0.5143(8) 0.0728(5) Uani 0.330(4) 1 d D . P A 2
C17D C 0.5956(10) 0.0465(12) 0.4758(12) 0.0728(5) Uani 0.330(4) 1 d D . P A 2
H17C H 0.588147 0.006312 0.465652 0.087 Uiso 0.330(4) 1 calc R U P A 2
H17D H 0.597829 0.068342 0.441057 0.087 Uiso 0.330(4) 1 calc R U P A 2
C18D C 0.5391(10) 0.0698(8) 0.5071(10) 0.0728(5) Uani 0.330(4) 1 d D . P A 2
H18C H 0.497158 0.060041 0.485171 0.087 Uiso 0.330(4) 1 calc R U P A 2
H18D H 0.541397 0.052001 0.544597 0.087 Uiso 0.330(4) 1 calc R U P A 2
N2D N 0.5450(7) 0.1330(7) 0.5133(7) 0.0728(5) Uani 0.330(4) 1 d D . P A 2
C3 C 0.6015(12) -0.0323(14) 0.6130(13) 0.111(11) Uani 0.25 1 d DG U P F 1
H3A H 0.597635 -0.060051 0.581963 0.133 Uiso 0.25 1 calc R U P F 1
H3B H 0.634674 -0.004335 0.606609 0.133 Uiso 0.25 1 calc R U P F 1
O19 O 0.5412(11) -0.0042(10) 0.6137(12) 0.108(8) Uani 0.25 1 d G U P F 1
C1A C 0.5142(14) -0.0264(17) 0.6655(16) 0.138(12) Uani 0.25 1 d DG U P F 1
H1AA H 0.488326 -0.060971 0.656601 0.165 Uiso 0.25 1 calc R U P F 1
H1AB H 0.487651 0.002496 0.681073 0.165 Uiso 0.25 1 calc R U P F 1
C1B C 0.576(2) -0.0390(19) 0.7058(12) 0.144(13) Uani 0.25 1 d DG U P F 1
H1BA H 0.592854 -0.004453 0.725696 0.173 Uiso 0.25 1 calc R U P F 1
H1BB H 0.568186 -0.068102 0.733737 0.173 Uiso 0.25 1 calc R U P F 1
C1E C 0.6204(15) -0.0607(15) 0.6655(16) 0.132(12) Uani 0.25 1 d DG U P F 1
H1EA H 0.665571 -0.051921 0.680221 0.158 Uiso 0.25 1 calc R U P F 1
H1EB H 0.615940 -0.102076 0.660640 0.158 Uiso 0.25 1 calc R U P F 1
F03O F 0.0640(10) 0.5630(7) 0.6608(9) 0.099(2) Uani 0.365(10) 1 d D . P C 2
F2 F 0.0201(9) 0.5466(7) 0.7234(7) 0.099(2) Uani 0.365(10) 1 d D . P C 2
F0 F -0.0358(8) 0.5200(7) 0.6490(10) 0.099(2) Uani 0.365(10) 1 d D . P C 2
F03D F 0.7694(4) 0.3127(6) 0.8453(4) 0.0714(12) Uani 0.497(9) 1 d D . P B 2
F01C F 0.7412(5) 0.3043(5) 0.7572(4) 0.0714(12) Uani 0.497(9) 1 d D . P B 2
F01V F 0.7520(5) 0.2309(4) 0.8038(5) 0.0714(12) Uani 0.497(9) 1 d D . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 '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'
Tc Tc 0.0057 3.0049 '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
C4 Tc C5 86.3(2) . . ?
C2 Tc C4 158.1(2) . . ?
C2 Tc C5 86.3(2) . . ?
C1 Tc C4 95.8(2) . . ?
C1 Tc C2 106.0(2) . . ?
C1 Tc C19 99.2(2) . . ?
C1 Tc C5 109.6(2) . . ?
C19 Tc C4 92.9(2) . . ?
C19 Tc C2 83.8(2) . . ?
C19 Tc C5 151.1(2) . . ?
O1C NaC N1C 64.6(3) . . ?
O1C NaC N2C 112.4(4) . . ?
O2C NaC N1C 108.2(3) . . ?
O2C NaC O1C 65.0(3) . . ?
O2C NaC O4C 111.5(3) . . ?
O2C NaC O3C 87.6(3) . . ?
O2C NaC O5C 168.2(4) . . ?
O2C NaC O6C 104.5(4) . . ?
O2C NaC N2C 68.9(3) . . ?
O4C NaC N1C 114.0(4) . . ?
O4C NaC O1C 174.6(4) . . ?
O4C NaC N2C 68.9(3) . . ?
O3C NaC N1C 65.6(3) . . ?
O3C NaC O1C 109.4(3) . . ?
O3C NaC O4C 65.8(3) . . ?
O3C NaC N2C 115.2(3) . . ?
O5C NaC N1C 67.5(3) . . ?
O5C NaC O1C 103.6(3) . . ?
O5C NaC O4C 80.1(3) . . ?
O5C NaC O3C 100.0(4) . . ?
O5C NaC O6C 68.7(3) . . ?
O5C NaC N2C 115.0(3) . . ?
O6C NaC N1C 112.7(3) . . ?
O6C NaC O1C 79.6(3) . . ?
O6C NaC O4C 105.6(4) . . ?
O6C NaC O3C 167.4(4) . . ?
O6C NaC N2C 67.2(3) . . ?
N2C NaC N1C 176.8(4) . . ?
C1C N1C NaC 107.8(7) . . ?
C1C N1C C13C 112.8(9) . . ?
C7C N1C NaC 103.6(7) . . ?
C7C N1C C1C 120.6(11) . . ?
C7C N1C C13C 105.1(10) . . ?
C13C N1C NaC 105.7(7) . . ?
N1C C1C H1CA 108.4 . . ?
N1C C1C H1CB 108.4 . . ?
N1C C1C C2C 115.5(10) . . ?
H1CA C1C H1CB 107.5 . . ?
C2C C1C H1CA 108.4 . . ?
C2C C1C H1CB 108.4 . . ?
C1C C2C H2CA 109.3 . . ?
C1C C2C H2CB 109.3 . . ?
H2CA C2C H2CB 107.9 . . ?
O1C C2C C1C 111.7(11) . . ?
O1C C2C H2CA 109.3 . . ?
O1C C2C H2CB 109.3 . . ?
C2C O1C NaC 119.5(8) . . ?
C2C O1C C3C 110.2(9) . . ?
C3C O1C NaC 112.1(7) . . ?
O1C C3C H3CA 111.4 . . ?
O1C C3C H3CB 111.4 . . ?
O1C C3C C4C 102.0(10) . . ?
H3CA C3C H3CB 109.2 . . ?
C4C C3C H3CA 111.4 . . ?
C4C C3C H3CB 111.4 . . ?
C3C C4C H4CA 109.8 . . ?
C3C C4C H4CB 109.8 . . ?
H4CA C4C H4CB 108.2 . . ?
O2C C4C C3C 109.4(12) . . ?
O2C C4C H4CA 109.8 . . ?
O2C C4C H4CB 109.8 . . ?
C4C O2C NaC 118.5(7) . . ?
C4C O2C C5C 114.9(10) . . ?
C5C O2C NaC 112.1(7) . . ?
O2C C5C H5CA 110.4 . . ?
O2C C5C H5CB 110.4 . . ?
H5CA C5C H5CB 108.6 . . ?
C6C C5C O2C 106.5(10) . . ?
C6C C5C H5CA 110.4 . . ?
C6C C5C H5CB 110.4 . . ?
C5C C6C H6CA 109.1 . . ?
C5C C6C H6CB 109.1 . . ?
H6CA C6C H6CB 107.8 . . ?
N2C C6C C5C 112.6(12) . . ?
N2C C6C H6CA 109.1 . . ?
N2C C6C H6CB 109.1 . . ?
N1C C7C H7CA 109.0 . . ?
N1C C7C H7CB 109.0 . . ?
N1C C7C C8C 113.1(11) . . ?
H7CA C7C H7CB 107.8 . . ?
C8C C7C H7CA 109.0 . . ?
C8C C7C H7CB 108.9 . . ?
C7C C8C H8CA 111.5 . . ?
C7C C8C H8CB 111.5 . . ?
H8CA C8C H8CB 109.4 . . ?
O3C C8C C7C 101.2(10) . . ?
O3C C8C H8CA 111.5 . . ?
O3C C8C H8CB 111.5 . . ?
C10C O4C NaC 111.6(7) . . ?
C11C O4C NaC 115.2(9) . . ?
C11C O4C C10C 114.0(9) . . ?
H9CA C9C H9CB 107.5 . . ?
C10C C9C H9CA 108.5 . . ?
C10C C9C H9CB 108.5 . . ?
O3C C9C H9CA 108.5 . . ?
O3C C9C H9CB 108.5 . . ?
O3C C9C C10C 115.2(13) . . ?
O4C C10C C9C 105.6(10) . . ?
O4C C10C H10A 110.6 . . ?
O4C C10C H10B 110.6 . . ?
C9C C10C H10A 110.6 . . ?
C9C C10C H10B 110.6 . . ?
H10A C10C H10B 108.8 . . ?
C8C O3C NaC 111.7(7) . . ?
C9C O3C NaC 118.2(8) . . ?
C9C O3C C8C 124.8(11) . . ?
O4C C11C H11A 110.3 . . ?
O4C C11C H11B 110.3 . . ?
O4C C11C C12C 106.9(10) . . ?
H11A C11C H11B 108.6 . . ?
C12C C11C H11A 110.3 . . ?
C12C C11C H11B 110.3 . . ?
C11C C12C H12A 111.0 . . ?
C11C C12C H12B 111.0 . . ?
H12A C12C H12B 109.0 . . ?
N2C C12C C11C 103.9(9) . . ?
N2C C12C H12A 111.0 . . ?
N2C C12C H12B 111.0 . . ?
N1C C13C H13A 108.8 . . ?
N1C C13C H13B 108.8 . . ?
N1C C13C C14C 113.7(10) . . ?
H13A C13C H13B 107.7 . . ?
C14C C13C H13A 108.8 . . ?
C14C C13C H13B 108.8 . . ?
C13C C14C H14A 109.2 . . ?
C13C C14C H14B 109.2 . . ?
H14A C14C H14B 107.9 . . ?
O5C C14C C13C 112.0(10) . . ?
O5C C14C H14A 109.2 . . ?
O5C C14C H14B 109.2 . . ?
C14C O5C NaC 115.3(7) . . ?
C15C O5C NaC 111.9(7) . . ?
C15C O5C C14C 117.6(10) . . ?
O5C C15C H15A 110.1 . . ?
O5C C15C H15B 110.1 . . ?
O5C C15C C16C 108.1(10) . . ?
H15A C15C H15B 108.4 . . ?
C16C C15C H15A 110.1 . . ?
C16C C15C H15B 110.1 . . ?
C15C C16C H16A 110.5 . . ?
C15C C16C H16B 110.5 . . ?
H16A C16C H16B 108.7 . . ?
O6C C16C C15C 106.1(10) . . ?
O6C C16C H16A 110.5 . . ?
O6C C16C H16B 110.5 . . ?
C16C O6C NaC 111.4(8) . . ?
C16C O6C C17C 113.1(9) . . ?
C17C O6C NaC 117.5(7) . . ?
O6C C17C H17A 110.0 . . ?
O6C C17C H17B 110.0 . . ?
O6C C17C C18C 108.6(12) . . ?
H17A C17C H17B 108.3 . . ?
C18C C17C H17A 110.0 . . ?
C18C C17C H17B 110.0 . . ?
C17C C18C H18A 110.0 . . ?
C17C C18C H18B 110.0 . . ?
H18A C18C H18B 108.4 . . ?
N2C C18C C17C 108.5(10) . . ?
N2C C18C H18A 110.0 . . ?
N2C C18C H18B 110.0 . . ?
C6C N2C NaC 103.7(8) . . ?
C6C N2C C12C 105.4(9) . . ?
C6C N2C C18C 112.1(11) . . ?
C12C N2C NaC 106.1(8) . . ?
C12C N2C C18C 119.1(10) . . ?
C18C N2C NaC 109.3(7) . . ?
C2 N2 C01Q 155.3(5) . . ?
C5 N5 C01W 163.2(5) . . ?
C19 N3 C01F 146.7(5) . . ?
C4 N4 C02A 163.4(6) . . ?
C1M C17 C01S 123.6(5) . . ?
C01P C17 C1M 118.6(5) . . ?
C01P C17 C01S 117.8(5) . . ?
C01W C18 C01C 121.1(4) . . ?
C024 C18 C01C 119.2(5) . . ?
C024 C18 C01W 119.6(5) . . ?
N4 C4 Tc 173.6(4) . . ?
C026 C01C C18 119.5(5) . . ?
C02F C01C C18 121.2(5) . . ?
C02F C01C C026 119.2(5) . . ?
C1K C01D C02U 122.6(5) . . ?
C02V C01D C1K 119.0(6) . . ?
C02V C01D C02U 118.3(5) . . ?
N2 C2 Tc 175.0(5) . . ?
N3 C01F C01S 118.9(5) . . ?
N3 C01F C01V 121.2(5) . . ?
C01S C01F C01V 119.9(5) . . ?
C02N C1I C02J 121.8(5) . . ?
C02Q C1I C02J 118.7(5) . . ?
C02Q C1I C02N 119.4(5) . . ?
C01D C1K H1K 120.1 . . ?
C031 C1K C01D 119.7(6) . . ?
C031 C1K H1K 120.1 . . ?
C020 C1L C01V 119.7(5) . . ?
C020 C1L C02S 119.0(5) . . ?
C02S C1L C01V 121.2(5) . . ?
C17 C1M H1M 120.2 . . ?
C023 C1M C17 119.5(5) . . ?
C023 C1M H1M 120.2 . . ?
O1 C1 Tc 177.5(5) . . ?
C17 C01P H01P 119.5 . . ?
C17 C01P C02E 121.0(5) . . ?
C02E C01P H01P 119.5 . . ?
N2 C01Q C02J 122.0(5) . . ?
N2 C01Q C02W 118.3(5) . . ?
C02J C01Q C02W 119.6(5) . . ?
C01W C01R C02L 123.0(5) . . ?
C02H C01R C01W 118.5(5) . . ?
C02H C01R C02L 118.5(5) . . ?
C01F C01S C17 122.9(5) . . ?
C02G C01S C17 117.5(5) . . ?
C02G C01S C01F 119.5(5) . . ?
C01F C01V C1L 122.9(5) . . ?
C027 C01V C01F 119.2(5) . . ?
C027 C01V C1L 117.9(5) . . ?
N5 C01W C18 120.0(5) . . ?
N5 C01W C01R 120.2(5) . . ?
C18 C01W C01R 119.7(5) . . ?
N3 C19 Tc 171.2(4) . . ?
C1L C020 H020 119.4 . . ?
C1L C020 C03G 121.2(5) . . ?
C03G C020 H020 119.4 . . ?
N5 C5 Tc 179.3(5) . . ?
C02D C022 H022 119.8 . . ?
C02D C022 C02T 120.4(6) . . ?
C02T C022 H022 119.8 . . ?
C1M C023 C038 120.1(5) . . ?
C036 C023 C1M 121.8(5) . . ?
C036 C023 C038 118.1(5) . . ?
C18 C024 H024 120.3 . . ?
C029 C024 C18 119.5(5) . . ?
C029 C024 H024 120.3 . . ?
C01C C026 H026 119.4 . . ?
C01C C026 C03F 121.1(6) . . ?
C03F C026 H026 119.4 . . ?
C01V C027 H027 120.5 . . ?
C033 C027 C01V 119.0(5) . . ?
C033 C027 H027 120.5 . . ?
C02C C028 C02S 121.1(5) . . ?
C02C C028 C03H 120.5(5) . . ?
C02S C028 C03H 118.2(6) . . ?
F005 C029 C024 118.8(6) . . ?
F005 C029 C02H 118.9(5) . . ?
C02H C029 C024 122.3(5) . . ?
N4 C02A C02O 118.7(5) . . ?
N4 C02A C02U 120.1(5) . . ?
C02U C02A C02O 121.2(5) . . ?
C02K C02B C03E 117.7(5) . . ?
C02K C02B C03K 121.1(6) . . ?
C03K C02B C03E 121.3(5) . . ?
C028 C02C H02C 120.2 . . ?
C028 C02C C03G 119.5(5) . . ?
C03G C02C H02C 120.2 . . ?
C022 C02D C02K 121.0(5) . . ?
C022 C02D C040 118.5(6) . . ?
C02K C02D C040 120.5(6) . . ?
C01P C02E C03B 117.4(5) . . ?
C036 C02E C01P 120.6(5) . . ?
C036 C02E C03B 121.9(5) . . ?
C01C C02F H02F 120.1 . . ?
C01C C02F C032 119.9(6) . . ?
C032 C02F H02F 120.1 . . ?
C01S C02G H02G 120.2 . . ?
C033 C02G C01S 119.7(5) . . ?
C033 C02G H02G 120.2 . . ?
C01R C02H H02H 120.0 . . ?
C029 C02H C01R 120.0(5) . . ?
C029 C02H H02H 120.0 . . ?
C02W C02I H02I 120.1 . . ?
C030 C02I H02I 120.1 . . ?
C030 C02I C02W 119.8(6) . . ?
C01Q C02J C1I 122.3(5) . . ?
C03A C02J C1I 118.4(5) . . ?
C03A C02J C01Q 119.4(5) . . ?
C02B C02K C02D 118.0(6) . . ?
C02B C02K H02K 121.0 . . ?
C02D C02K H02K 121.0 . . ?
C037 C02L C01R 122.5(5) . . ?
C037 C02L C041 118.0(6) . . ?
C041 C02L C01R 119.4(6) . . ?
C031 C02M H02M 120.4 . . ?
C03D C02M H02M 120.4 . . ?
C03D C02M C031 119.2(6) . . ?
C1I C02N H02N 120.3 . . ?
C02P C02N C1I 119.4(5) . . ?
C02P C02N H02N 120.3 . . ?
C02A C02O C02R 122.3(5) . . ?
C03R C02O C02A 118.1(6) . . ?
C03R C02O C02R 119.5(6) . . ?
C02N C02P C035 121.1(6) . . ?
C02N C02P C03Q 120.6(6) . . ?
C035 C02P C03Q 118.3(5) . . ?
C1I C02Q H02Q 119.9 . . ?
C1I C02Q C039 120.2(6) . . ?
C039 C02Q H02Q 119.9 . . ?
C03I C02R C02O 121.3(5) . . ?
C03I C02R C03T 118.7(6) . . ?
C03T C02R C02O 119.9(6) . . ?
C1L C02S H02S 120.3 . . ?
C028 C02S C1L 119.5(6) . . ?
C028 C02S H02S 120.3 . . ?
C022 C02T C02W 118.4(5) . . ?
C03K C02T C022 118.9(5) . . ?
C03K C02T C02W 122.6(5) . . ?
C02A C02U C01D 122.9(5) . . ?
C02A C02U C02Y 119.3(6) . . ?
C02Y C02U C01D 117.7(6) . . ?
C01D C02V H02V 119.7 . . ?
C03D C02V C01D 120.5(5) . . ?
C03D C02V H02V 119.7 . . ?
C01Q C02W C02T 120.0(5) . . ?
C02I C02W C01Q 119.5(5) . . ?
C02I C02W C02T 120.4(5) . . ?
C02U C02Y H02Y 121.0 . . ?
C03O C02Y C02U 118.1(6) . . ?
C03O C02Y H02Y 121.0 . . ?
F00E C030 C03A 118.3(6) . . ?
C02I C030 F00E 118.9(6) . . ?
C02I C030 C03A 122.8(6) . . ?
C1K C031 C03J 120.7(6) . . ?
C02M C031 C1K 120.9(5) . . ?
C02M C031 C03J 118.3(6) . . ?
C02F C032 C043 119.6(6) . . ?
C03L C032 C02F 120.5(6) . . ?
C03L C032 C043 119.8(6) . . ?
F006 C033 C027 118.1(5) . . ?
C02G C033 F006 119.3(5) . . ?
C02G C033 C027 122.6(5) . . ?
C02P C035 H035 120.4 . . ?
C039 C035 C02P 119.2(5) . . ?
C039 C035 H035 120.4 . . ?
C023 C036 H036 120.8 . . ?
C02E C036 C023 118.4(5) . . ?
C02E C036 H036 120.8 . . ?
C02L C037 H037 119.8 . . ?
C03Y C037 C02L 120.4(6) . . ?
C03Y C037 H037 119.8 . . ?
F009 C038 F00A 104.9(5) . . ?
F009 C038 C023 112.7(5) . . ?
F00A C038 C023 111.8(5) . . ?
F00B C038 F009 106.9(5) . . ?
F00B C038 F00A 107.0(5) . . ?
F00B C038 C023 113.1(5) . . ?
C02Q C039 C044 118.5(6) . . ?
C035 C039 C02Q 120.6(6) . . ?
C035 C039 C044 120.8(6) . . ?
C02J C03A H03A 120.5 . . ?
C030 C03A C02J 119.0(6) . . ?
C030 C03A H03A 120.5 . . ?
F003 C03B F008 106.1(5) . . ?
F003 C03B F00G 106.7(5) . . ?
F003 C03B C02E 112.6(5) . . ?
F008 C03B C02E 111.8(6) . . ?
F00G C03B F008 106.6(5) . . ?
F00G C03B C02E 112.7(5) . . ?
C02M C03D C02V 120.5(6) . . ?
C02M C03D C042 120.2(6) . . ?
C02V C03D C042 119.3(5) . . ?
F00J C03E F012 105.8(6) . . ?
F00J C03E F014 106.4(5) . . ?
F00J C03E C02B 114.3(5) . . ?
F012 C03E C02B 112.3(5) . . ?
F014 C03E F012 105.5(6) . . ?
F014 C03E C02B 111.9(6) . . ?
C026 C03F C03U 120.8(6) . . ?
C03L C03F C026 119.8(6) . . ?
C03L C03F C03U 119.4(5) . . ?
C020 C03G C045 120.7(6) . . ?
C02C C03G C020 119.8(6) . . ?
C02C C03G C045 119.5(6) . . ?
F004 C03H F00Y 105.9(5) . . ?
F004 C03H C028 112.7(5) . . ?
F00Q C03H F004 106.1(6) . . ?
F00Q C03H F00Y 107.1(5) . . ?
F00Q C03H C028 112.4(5) . . ?
F00Y C03H C028 112.2(6) . . ?
C02R C03I H03I 119.5 . . ?
C03V C03I C02R 121.0(6) . . ?
C03V C03I H03I 119.5 . . ?
F00R C03J F015 107.0(6) . . ?
F00R C03J F01G 105.8(6) . . ?
F00R C03J C031 114.5(6) . . ?
F015 C03J F01G 106.0(7) . . ?
F015 C03J C031 112.6(5) . . ?
F01G C03J C031 110.4(5) . . ?
C02B C03K H03K 119.7 . . ?
C02T C03K C02B 120.6(5) . . ?
C02T C03K H03K 119.7 . . ?
C032 C03L C03F 119.5(6) . . ?
C032 C03L H03L 120.3 . . ?
C03F C03L H03L 120.3 . . ?
C041 C03M C04B 118.1(8) . . ?
C047 C03M C041 121.0(6) . . ?
C047 C03M C04B 120.9(7) . . ?
F00C C03O C02Y 117.3(6) . . ?
C03R C03O F00C 119.0(6) . . ?
C03R C03O C02Y 123.7(5) . . ?
F007 C03Q F00H 105.8(6) . . ?
F007 C03Q F00K 107.1(5) . . ?
F007 C03Q C02P 113.3(5) . . ?
F00H C03Q C02P 110.3(5) . . ?
F00K C03Q F00H 106.4(5) . . ?
F00K C03Q C02P 113.3(6) . . ?
C02O C03R H03R 120.2 . . ?
C03O C03R C02O 119.6(6) . . ?
C03O C03R H03R 120.2 . . ?
C03V C03S H03S 120.6 . . ?
C03Z C03S H03S 120.6 . . ?
C03Z C03S C03V 118.8(7) . . ?
C02R C03T H03T 120.0 . . ?
C03Z C03T C02R 120.0(7) . . ?
C03Z C03T H03T 120.0 . . ?
F00I C03U C03F 111.2(6) . . ?
F00L C03U F00I 105.7(5) . . ?
F00L C03U C03F 112.5(6) . . ?
F00X C03U F00I 105.9(6) . . ?
F00X C03U F00L 107.3(6) . . ?
F00X C03U C03F 113.7(5) . . ?
C03I C03V C03S 119.9(7) . . ?
C03I C03V C048 120.6(6) . . ?
C03S C03V C048 119.5(7) . . ?
F0F C03X C03Y 114.1(5) . . ?
F0F C03X F1 104.0(7) . . ?
F25 C03X F0F 106.0(7) . . ?
F25 C03X C03Y 113.5(7) . . ?
F25 C03X F1 108.0(7) . . ?
F1 C03X C03Y 110.6(7) . . ?
C037 C03Y C03X 121.4(6) . . ?
C037 C03Y C047 120.8(7) . . ?
C047 C03Y C03X 117.8(6) . . ?
C03S C03Z C03T 121.5(6) . . ?
C03S C03Z C04A 119.1(7) . . ?
C03T C03Z C04A 119.4(7) . . ?
F01B C040 F01U 104.7(8) . . ?
F01B C040 C02D 111.5(7) . . ?
F01U C040 C02D 109.5(7) . . ?
F03C C040 F01B 112.7(9) . . ?
F03C C040 F01U 105.5(8) . . ?
F03C C040 C02D 112.4(6) . . ?
F03D C040 C02D 114.4(7) . . ?
F01C C040 C02D 111.3(6) . . ?
F01C C040 F03D 103.2(8) . . ?
F01V C040 C02D 117.0(7) . . ?
F01V C040 F03D 108.2(7) . . ?
F01V C040 F01C 101.1(8) . . ?
C02L C041 H041 119.7 . . ?
C03M C041 C02L 120.6(7) . . ?
C03M C041 H041 119.7 . . ?
F00P C042 F016 104.4(6) . . ?
F00P C042 C03D 114.2(5) . . ?
F013 C042 F00P 105.4(6) . . ?
F013 C042 F016 105.8(6) . . ?
F013 C042 C03D 113.4(5) . . ?
F016 C042 C03D 112.8(6) . . ?
F00N C043 F00W 106.5(7) . . ?
F00N C043 C032 112.8(6) . . ?
F00W C043 C032 111.7(6) . . ?
F019 C043 F00N 106.7(7) . . ?
F019 C043 F00W 106.0(6) . . ?
F019 C043 C032 112.8(7) . . ?
F00D C044 C039 112.0(6) . . ?
F00U C044 F00D 107.3(6) . . ?
F00U C044 F011 105.5(6) . . ?
F00U C044 C039 113.6(6) . . ?
F011 C044 F00D 106.5(6) . . ?
F011 C044 C039 111.4(6) . . ?
F00S C045 C03G 112.7(6) . . ?
F010 C045 F00S 105.3(6) . . ?
F010 C045 F01T 107.1(7) . . ?
F010 C045 C03G 113.0(5) . . ?
F01T C045 F00S 105.4(6) . . ?
F01T C045 C03G 112.7(6) . . ?
C03M C047 C03Y 119.1(7) . . ?
C03M C047 H047 120.5 . . ?
C03Y C047 H047 120.5 . . ?
F01Z C048 C03V 114.3(7) . . ?
F02X C048 F01Z 104.2(7) . . ?
F02X C048 C03V 115.3(7) . . ?
F03P C048 F01Z 103.6(8) . . ?
F03P C048 F02X 105.4(8) . . ?
F03P C048 C03V 112.9(6) . . ?
F01Y C04A F03N 106.9(10) . . ?
F01Y C04A C03Z 113.7(7) . . ?
F01Y C04A F046 100.4(8) . . ?
F03N C04A C03Z 114.6(7) . . ?
F03N C04A F046 109.0(8) . . ?
F046 C04A C03Z 111.1(9) . . ?
F03O C04A C03Z 111.5(11) . . ?
F03O C04A F2 91.5(13) . . ?
F03O C04A F0 122.7(14) . . ?
F2 C04A C03Z 114.0(9) . . ?
F0 C04A C03Z 111.6(9) . . ?
F0 C04A F2 103.5(12) . . ?
F01J C04B C03M 110.3(8) . . ?
F02Z C04B F01J 105.7(8) . . ?
F02Z C04B C03M 111.5(8) . . ?
F03W C04B F01J 109.1(9) . . ?
F03W C04B F02Z 105.8(9) . . ?
F03W C04B C03M 114.0(8) . . ?
C9 O2 C6 110.1 . . ?
O2 C6 H6A 110.5 . . ?
O2 C6 H6B 110.5 . . ?
O2 C6 C7 106.2 . . ?
H6A C6 H6B 108.7 . . ?
C7 C6 H6A 110.5 . . ?
C7 C6 H6B 110.5 . . ?
C6 C7 H7A 111.4 . . ?
C6 C7 H7B 111.4 . . ?
C6 C7 C8 101.8 . . ?
H7A C7 H7B 109.3 . . ?
C8 C7 H7A 111.4 . . ?
C8 C7 H7B 111.4 . . ?
C7 C8 H8A 111.4 . . ?
C7 C8 H8B 111.4 . . ?
H8A C8 H8B 109.3 . . ?
C9 C8 C7 101.7 . . ?
C9 C8 H8A 111.4 . . ?
C9 C8 H8B 111.4 . . ?
O2 C9 C8 106.3 . . ?
O2 C9 H9A 110.5 . . ?
O2 C9 H9B 110.5 . . ?
C8 C9 H9A 110.5 . . ?
C8 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
H10E C10 H10F 109.5 . . ?
H10E C10 H10G 109.5 . . ?
H10F C10 H10G 109.5 . . ?
C11 C10 H10E 109.5 . . ?
C11 C10 H10F 109.5 . . ?
C11 C10 H10G 109.5 . . ?
C12 C11 C10 121.1 . . ?
C12 C11 C16 118.0 . . ?
C16 C11 C10 120.9 . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.5 . . ?
C13 C12 H12 119.2 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.7 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 119.6 . . ?
C15 C16 C11 120.7 . . ?
C15 C16 H16 119.6 . . ?
N1D NaD C9D 75.5(6) . . ?
O1D NaD N1D 60.2(5) . . ?
O1D NaD C9D 134.1(6) . . ?
O1D NaD N2D 110.2(6) . . ?
O2D NaD N1D 98.3(5) . . ?
O2D NaD O1D 61.7(5) . . ?
O2D NaD O4D 121.2(6) . . ?
O2D NaD C9D 118.3(7) . . ?
O2D NaD O3D 93.0(6) . . ?
O2D NaD O5D 150.2(6) . . ?
O2D NaD O6D 99.9(6) . . ?
O2D NaD N2D 66.9(5) . . ?
O4D NaD N1D 121.9(6) . . ?
O4D NaD O1D 174.7(6) . . ?
O4D NaD C9D 49.6(5) . . ?
O4D NaD N2D 68.7(5) . . ?
O3D NaD N1D 64.9(5) . . ?
O3D NaD O1D 113.0(5) . . ?
O3D NaD O4D 71.8(5) . . ?
O3D NaD C9D 28.1(4) . . ?
O3D NaD O5D 99.9(6) . . ?
O3D NaD O6D 166.9(7) . . ?
O3D NaD N2D 113.6(6) . . ?
O5D NaD N1D 64.1(5) . . ?
O5D NaD O1D 88.4(5) . . ?
O5D NaD O4D 88.5(6) . . ?
O5D NaD C9D 82.2(7) . . ?
O5D NaD N2D 129.2(6) . . ?
O6D NaD N1D 114.4(5) . . ?
O6D NaD O1D 75.3(6) . . ?
O6D NaD O4D 99.6(6) . . ?
O6D NaD C9D 139.2(7) . . ?
O6D NaD O5D 69.5(5) . . ?
O6D NaD N2D 70.6(5) . . ?
N2D NaD N1D 165.2(6) . . ?
N2D NaD C9D 110.4(6) . . ?
C1D N1D NaD 99.5(11) . . ?
C7D N1D NaD 93.3(12) . . ?
C7D N1D C1D 120.7(16) . . ?
C7D N1D C13D 114.6(16) . . ?
C13D N1D NaD 99.8(12) . . ?
C13D N1D C1D 119.6(15) . . ?
N1D C1D H1DA 112.0 . . ?
N1D C1D H1DB 112.0 . . ?
N1D C1D C2D 99.0(14) . . ?
H1DA C1D H1DB 109.6 . . ?
C2D C1D H1DA 112.0 . . ?
C2D C1D H1DB 112.0 . . ?
C1D C2D H2DA 105.8 . . ?
C1D C2D H2DB 105.8 . . ?
H2DA C2D H2DB 106.2 . . ?
O1D C2D C1D 126.2(18) . . ?
O1D C2D H2DA 105.8 . . ?
O1D C2D H2DB 105.8 . . ?
C2D O1D NaD 113.9(13) . . ?
C2D O1D C3D 116.3(18) . . ?
C3D O1D NaD 108.2(11) . . ?
O1D C3D H3DA 113.3 . . ?
O1D C3D H3DB 113.3 . . ?
O1D C3D C4D 91.8(15) . . ?
H3DA C3D H3DB 110.7 . . ?
C4D C3D H3DA 113.3 . . ?
C4D C3D H3DB 113.3 . . ?
C3D C4D H4DA 110.2 . . ?
C3D C4D H4DB 110.2 . . ?
H4DA C4D H4DB 108.5 . . ?
O2D C4D C3D 107.5(16) . . ?
O2D C4D H4DA 110.2 . . ?
O2D C4D H4DB 110.2 . . ?
C4D O2D NaD 119.1(11) . . ?
C4D O2D C5D 113.0(15) . . ?
C5D O2D NaD 119.1(10) . . ?
O2D C5D H5DA 108.7 . . ?
O2D C5D H5DB 108.7 . . ?
H5DA C5D H5DB 107.6 . . ?
C6D C5D O2D 114.2(17) . . ?
C6D C5D H5DA 108.7 . . ?
C6D C5D H5DB 108.7 . . ?
C5D C6D H6DA 109.0 . . ?
C5D C6D H6DB 109.0 . . ?
H6DA C6D H6DB 107.8 . . ?
N2D C6D C5D 112.9(16) . . ?
N2D C6D H6DA 109.0 . . ?
N2D C6D H6DB 109.0 . . ?
N1D C7D H7DA 107.7 . . ?
N1D C7D H7DB 107.7 . . ?
N1D C7D C8D 118.3(19) . . ?
H7DA C7D H7DB 107.1 . . ?
C8D C7D H7DA 107.7 . . ?
C8D C7D H7DB 107.7 . . ?
C7D C8D H8DA 112.3 . . ?
C7D C8D H8DB 112.3 . . ?
C7D C8D O3D 97.5(15) . . ?
H8DA C8D H8DB 109.9 . . ?
O3D C8D H8DA 112.3 . . ?
O3D C8D H8DB 112.3 . . ?
C10D O4D NaD 112.4(9) . . ?
C11D O4D NaD 124.6(13) . . ?
C11D O4D C10D 122.5(15) . . ?
NaD C9D H9DA 69.5 . . ?
NaD C9D H9DB 157.4 . . ?
H9DA C9D H9DB 105.6 . . ?
C10D C9D NaD 98.2(15) . . ?
C10D C9D H9DA 104.4 . . ?
C10D C9D H9DB 104.4 . . ?
O3D C9D NaD 58.0(11) . . ?
O3D C9D H9DA 104.4 . . ?
O3D C9D H9DB 104.4 . . ?
O3D C9D C10D 132(2) . . ?
O4D C10D H10C 111.8 . . ?
O4D C10D H10D 111.8 . . ?
C9D C10D O4D 99.8(15) . . ?
C9D C10D H10C 111.8 . . ?
C9D C10D H10D 111.8 . . ?
H10C C10D H10D 109.5 . . ?
C8D O3D NaD 121.9(10) . . ?
C9D O3D NaD 94.0(13) . . ?
C9D O3D C8D 101.7(16) . . ?
O4D C11D H11C 110.2 . . ?
O4D C11D H11D 110.2 . . ?
O4D C11D C12D 107.4(16) . . ?
H11C C11D H11D 108.5 . . ?
C12D C11D H11C 110.2 . . ?
C12D C11D H11D 110.2 . . ?
C11D C12D H12C 108.2 . . ?
C11D C12D H12D 108.2 . . ?
H12C C12D H12D 107.4 . . ?
N2D C12D C11D 116.3(15) . . ?
N2D C12D H12C 108.2 . . ?
N2D C12D H12D 108.2 . . ?
N1D C13D H13C 111.7 . . ?
N1D C13D H13D 111.7 . . ?
N1D C13D C14D 100.2(15) . . ?
H13C C13D H13D 109.5 . . ?
C14D C13D H13C 111.7 . . ?
C14D C13D H13D 111.7 . . ?
C13D C14D H14C 110.9 . . ?
C13D C14D H14D 110.9 . . ?
H14C C14D H14D 109.0 . . ?
O5D C14D C13D 104.1(15) . . ?
O5D C14D H14C 110.9 . . ?
O5D C14D H14D 110.9 . . ?
C14D O5D NaD 117.2(11) . . ?
C15D O5D NaD 106.9(13) . . ?
C15D O5D C14D 105.5(15) . . ?
O5D C15D H15C 110.5 . . ?
O5D C15D H15D 110.5 . . ?
O5D C15D C16D 106.1(18) . . ?
H15C C15D H15D 108.7 . . ?
C16D C15D H15C 110.5 . . ?
C16D C15D H15D 110.5 . . ?
C15D C16D H16C 110.2 . . ?
C15D C16D H16D 110.2 . . ?
H16C C16D H16D 108.5 . . ?
O6D C16D C15D 107.5(18) . . ?
O6D C16D H16C 110.2 . . ?
O6D C16D H16D 110.2 . . ?
C16D O6D NaD 110.9(13) . . ?
C16D O6D C17D 108.1(16) . . ?
C17D O6D NaD 114.2(11) . . ?
O6D C17D H17C 110.2 . . ?
O6D C17D H17D 110.2 . . ?
O6D C17D C18D 107.4(17) . . ?
H17C C17D H17D 108.5 . . ?
C18D C17D H17C 110.2 . . ?
C18D C17D H17D 110.2 . . ?
C17D C18D H18C 109.8 . . ?
C17D C18D H18D 109.8 . . ?
H18C C18D H18D 108.2 . . ?
N2D C18D C17D 109.4(17) . . ?
N2D C18D H18C 109.8 . . ?
N2D C18D H18D 109.8 . . ?
C6D N2D NaD 105.5(12) . . ?
C6D N2D C18D 114.4(16) . . ?
C12D N2D NaD 112.0(12) . . ?
C12D N2D C6D 106.8(15) . . ?
C12D N2D C18D 115.4(16) . . ?
C18D N2D NaD 102.4(11) . . ?
H3A C3 H3B 108.2 . . ?
O19 C3 H3A 109.6 . . ?
O19 C3 H3B 109.6 . . ?
C1E C3 H3A 109.6 . . ?
C1E C3 H3B 109.6 . . ?
C1E C3 O19 110.1 . . ?
C3 O19 C1A 106.3 . . ?
O19 C1A H1AA 111.4 . . ?
O19 C1A H1AB 111.4 . . ?
O19 C1A C1B 101.7 . . ?
H1AA C1A H1AB 109.3 . . ?
C1B C1A H1AA 111.4 . . ?
C1B C1A H1AB 111.4 . . ?
C1A C1B H1BA 111.4 . . ?
C1A C1B H1BB 111.4 . . ?
H1BA C1B H1BB 109.3 . . ?
C1E C1B C1A 101.8 . . ?
C1E C1B H1BA 111.4 . . ?
C1E C1B H1BB 111.4 . . ?
C3 C1E C1B 106.3 . . ?
C3 C1E H1EA 110.5 . . ?
C3 C1E H1EB 110.5 . . ?
C1B C1E H1EA 110.5 . . ?
C1B C1E H1EB 110.5 . . ?
H1EA C1E H1EB 108.7 . . ?
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
Tc C4 1.984(5) . ?
Tc C2 1.978(5) . ?
Tc C1 1.915(6) . ?
Tc C19 1.958(6) . ?
Tc C5 2.001(5) . ?
F0F C03X 1.321(9) . ?
NaC N1C 2.837(10) . ?
NaC O1C 2.593(10) . ?
NaC O2C 2.408(9) . ?
NaC O4C 2.563(10) . ?
NaC O3C 2.471(10) . ?
NaC O5C 2.442(8) . ?
NaC O6C 2.460(9) . ?
NaC N2C 2.740(12) . ?
N1C C1C 1.454(15) . ?
N1C C7C 1.396(15) . ?
N1C C13C 1.491(14) . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C2C 1.592(18) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
C2C O1C 1.275(14) . ?
O1C C3C 1.481(14) . ?
C3C H3CA 0.9900 . ?
C3C H3CB 0.9900 . ?
C3C C4C 1.507(17) . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C4C O2C 1.388(16) . ?
O2C C5C 1.494(14) . ?
C5C H5CA 0.9900 . ?
C5C H5CB 0.9900 . ?
C5C C6C 1.491(17) . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
C6C N2C 1.436(16) . ?
C7C H7CA 0.9900 . ?
C7C H7CB 0.9900 . ?
C7C C8C 1.521(16) . ?
C8C H8CA 0.9900 . ?
C8C H8CB 0.9900 . ?
C8C O3C 1.497(13) . ?
O4C C10C 1.484(15) . ?
O4C C11C 1.303(14) . ?
C9C H9CA 0.9900 . ?
C9C H9CB 0.9900 . ?
C9C C10C 1.499(16) . ?
C9C O3C 1.283(13) . ?
C10C H10A 0.9900 . ?
C10C H10B 0.9900 . ?
C11C H11A 0.9900 . ?
C11C H11B 0.9900 . ?
C11C C12C 1.841(19) . ?
C12C H12A 0.9900 . ?
C12C H12B 0.9900 . ?
C12C N2C 1.451(16) . ?
C13C H13A 0.9900 . ?
C13C H13B 0.9900 . ?
C13C C14C 1.508(15) . ?
C14C H14A 0.9900 . ?
C14C H14B 0.9900 . ?
C14C O5C 1.448(13) . ?
O5C C15C 1.425(13) . ?
C15C H15A 0.9900 . ?
C15C H15B 0.9900 . ?
C15C C16C 1.506(15) . ?
C16C H16A 0.9900 . ?
C16C H16B 0.9900 . ?
C16C O6C 1.427(12) . ?
O6C C17C 1.434(13) . ?
C17C H17A 0.9900 . ?
C17C H17B 0.9900 . ?
C17C C18C 1.604(18) . ?
C18C H18A 0.9900 . ?
C18C H18B 0.9900 . ?
C18C N2C 1.479(15) . ?
F003 C03B 1.333(7) . ?
F004 C03H 1.328(7) . ?
F005 C029 1.355(6) . ?
F006 C033 1.371(6) . ?
F007 C03Q 1.320(8) . ?
F008 C03B 1.345(8) . ?
F009 C038 1.335(7) . ?
F00A C038 1.337(7) . ?
F00B C038 1.330(7) . ?
F00C C03O 1.369(6) . ?
F00D C044 1.341(8) . ?
F00E C030 1.365(7) . ?
F00G C03B 1.340(7) . ?
F00H C03Q 1.362(7) . ?
F00I C03U 1.347(8) . ?
F00J C03E 1.327(8) . ?
F00K C03Q 1.331(8) . ?
F00L C03U 1.330(8) . ?
O1 C1 1.163(7) . ?
F00N C043 1.344(10) . ?
N2 C2 1.199(7) . ?
N2 C01Q 1.378(7) . ?
F00P C042 1.319(8) . ?
F00Q C03H 1.327(8) . ?
F00R C03J 1.303(8) . ?
F00S C045 1.338(9) . ?
N5 C01W 1.369(7) . ?
N5 C5 1.182(7) . ?
F00U C044 1.324(9) . ?
N3 C01F 1.399(7) . ?
N3 C19 1.205(7) . ?
F00W C043 1.360(9) . ?
F00X C03U 1.310(9) . ?
F00Y C03H 1.338(8) . ?
N4 C4 1.182(7) . ?
N4 C02A 1.388(7) . ?
F010 C045 1.318(8) . ?
F011 C044 1.339(9) . ?
F012 C03E 1.339(8) . ?
F013 C042 1.318(7) . ?
F014 C03E 1.336(8) . ?
F015 C03J 1.306(8) . ?
F016 C042 1.333(8) . ?
C17 C1M 1.407(7) . ?
C17 C01P 1.391(7) . ?
C17 C01S 1.488(7) . ?
C18 C01C 1.495(7) . ?
C18 C01W 1.413(7) . ?
C18 C024 1.383(7) . ?
F019 C043 1.333(10) . ?
F01B C040 1.330(12) . ?
C01C C026 1.383(8) . ?
C01C C02F 1.382(8) . ?
C01D C1K 1.399(8) . ?
C01D C02U 1.488(9) . ?
C01D C02V 1.392(8) . ?
C01F C01S 1.400(7) . ?
C01F C01V 1.409(7) . ?
F01G C03J 1.324(8) . ?
C1I C02J 1.492(8) . ?
C1I C02N 1.395(8) . ?
C1I C02Q 1.393(9) . ?
F01J C04B 1.328(10) . ?
C1K H1K 0.9500 . ?
C1K C031 1.392(9) . ?
C1L C01V 1.489(8) . ?
C1L C020 1.384(9) . ?
C1L C02S 1.399(8) . ?
C1M H1M 0.9500 . ?
C1M C023 1.392(8) . ?
C01P H01P 0.9500 . ?
C01P C02E 1.394(8) . ?
C01Q C02J 1.406(8) . ?
C01Q C02W 1.427(7) . ?
C01R C01W 1.424(7) . ?
C01R C02H 1.393(8) . ?
C01R C02L 1.484(8) . ?
C01S C02G 1.393(8) . ?
F01T C045 1.323(9) . ?
F01U C040 1.380(12) . ?
C01V C027 1.393(8) . ?
F01Y C04A 1.316(14) . ?
F01Z C048 1.310(9) . ?
C020 H020 0.9500 . ?
C020 C03G 1.391(8) . ?
C022 H022 0.9500 . ?
C022 C02D 1.385(9) . ?
C022 C02T 1.394(8) . ?
C023 C036 1.391(8) . ?
C023 C038 1.508(8) . ?
C024 H024 0.9500 . ?
C024 C029 1.376(8) . ?
F25 C03X 1.320(9) . ?
C026 H026 0.9500 . ?
C026 C03F 1.390(8) . ?
C027 H027 0.9500 . ?
C027 C033 1.384(9) . ?
C028 C02C 1.377(9) . ?
C028 C02S 1.397(8) . ?
C028 C03H 1.496(8) . ?
C029 C02H 1.372(9) . ?
C02A C02O 1.405(8) . ?
C02A C02U 1.396(9) . ?
C02B C02K 1.389(8) . ?
C02B C03E 1.487(9) . ?
C02B C03K 1.390(8) . ?
C02C H02C 0.9500 . ?
C02C C03G 1.387(8) . ?
C02D C02K 1.401(9) . ?
C02D C040 1.493(9) . ?
C02E C036 1.388(8) . ?
C02E C03B 1.491(8) . ?
C02F H02F 0.9500 . ?
C02F C032 1.407(8) . ?
C02G H02G 0.9500 . ?
C02G C033 1.352(8) . ?
C02H H02H 0.9500 . ?
C02I H02I 0.9500 . ?
C02I C02W 1.377(8) . ?
C02I C030 1.357(9) . ?
C02J C03A 1.390(8) . ?
C02K H02K 0.9500 . ?
C02L C037 1.401(9) . ?
C02L C041 1.406(8) . ?
C02M H02M 0.9500 . ?
C02M C031 1.385(9) . ?
C02M C03D 1.385(8) . ?
C02N H02N 0.9500 . ?
C02N C02P 1.385(8) . ?
C02O C02R 1.475(10) . ?
C02O C03R 1.405(8) . ?
C02P C035 1.398(9) . ?
C02P C03Q 1.509(9) . ?
C02Q H02Q 0.9500 . ?
C02Q C039 1.395(9) . ?
C02R C03I 1.399(9) . ?
C02R C03T 1.403(8) . ?
C02S H02S 0.9500 . ?
C02T C02W 1.484(8) . ?
C02T C03K 1.384(8) . ?
C02U C02Y 1.404(7) . ?
C02V H02V 0.9500 . ?
C02V C03D 1.389(9) . ?
F02X C048 1.309(9) . ?
C02Y H02Y 0.9500 . ?
C02Y C03O 1.379(9) . ?
F02Z C04B 1.318(11) . ?
C030 C03A 1.389(9) . ?
C031 C03J 1.499(8) . ?
C032 C03L 1.379(9) . ?
C032 C043 1.483(10) . ?
C035 H035 0.9500 . ?
C035 C039 1.367(9) . ?
C036 H036 0.9500 . ?
C037 H037 0.9500 . ?
C037 C03Y 1.380(9) . ?
C039 C044 1.502(9) . ?
C03A H03A 0.9500 . ?
F03C C040 1.315(11) . ?
C03D C042 1.494(9) . ?
C03F C03L 1.388(10) . ?
C03F C03U 1.505(9) . ?
C03G C045 1.487(10) . ?
C03I H03I 0.9500 . ?
C03I C03V 1.396(10) . ?
C03K H03K 0.9500 . ?
C03L H03L 0.9500 . ?
C03M C041 1.389(10) . ?
C03M C047 1.363(12) . ?
C03M C04B 1.519(11) . ?
F03N C04A 1.318(13) . ?
C03O C03R 1.352(10) . ?
F03P C048 1.307(10) . ?
C03R H03R 0.9500 . ?
C03S H03S 0.9500 . ?
C03S C03V 1.408(9) . ?
C03S C03Z 1.388(11) . ?
C03T H03T 0.9500 . ?
C03T C03Z 1.391(11) . ?
C03V C048 1.465(11) . ?
F03W C04B 1.307(13) . ?
C03X C03Y 1.480(11) . ?
C03X F1 1.340(8) . ?
C03Y C047 1.401(10) . ?
C03Z C04A 1.490(10) . ?
C040 F03D 1.372(12) . ?
C040 F01C 1.347(11) . ?
C040 F01V 1.325(12) . ?
C041 H041 0.9500 . ?
F046 C04A 1.372(14) . ?
C047 H047 0.9500 . ?
C04A F03O 1.32(2) . ?
C04A F2 1.350(17) . ?
C04A F0 1.320(15) . ?
O2 C6 1.4364 . ?
O2 C9 1.4353 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.5316 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.5358 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.5323 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10E 0.9800 . ?
C10 H10F 0.9800 . ?
C10 H10G 0.9800 . ?
C10 C11 1.5049 . ?
C11 C12 1.3931 . ?
C11 C16 1.3951 . ?
C12 H12 0.9500 . ?
C12 C13 1.3773 . ?
C13 H13 0.9500 . ?
C13 C14 1.3902 . ?
C14 H14 0.9500 . ?
C14 C15 1.3824 . ?
C15 H15 0.9500 . ?
C15 C16 1.3793 . ?
C16 H16 0.9500 . ?
NaD N1D 2.870(14) . ?
NaD O1D 2.683(14) . ?
NaD O2D 2.442(14) . ?
NaD O4D 2.482(13) . ?
NaD C9D 2.87(3) . ?
NaD O3D 2.443(14) . ?
NaD O5D 2.478(13) . ?
NaD O6D 2.473(13) . ?
NaD N2D 2.703(16) . ?
N1D C1D 1.511(19) . ?
N1D C7D 1.325(19) . ?
N1D C13D 1.468(18) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C1D C2D 1.59(2) . ?
C2D H2DA 0.9900 . ?
C2D H2DB 0.9900 . ?
C2D O1D 1.228(19) . ?
O1D C3D 1.48(2) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
C3D C4D 1.55(2) . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C4D O2D 1.43(2) . ?
O2D C5D 1.486(19) . ?
C5D H5DA 0.9900 . ?
C5D H5DB 0.9900 . ?
C5D C6D 1.46(2) . ?
C6D H6DA 0.9900 . ?
C6D H6DB 0.9900 . ?
C6D N2D 1.46(2) . ?
C7D H7DA 0.9900 . ?
C7D H7DB 0.9900 . ?
C7D C8D 1.49(2) . ?
C8D H8DA 0.9900 . ?
C8D H8DB 0.9900 . ?
C8D O3D 1.577(18) . ?
O4D C10D 1.54(2) . ?
O4D C11D 1.30(2) . ?
C9D H9DA 0.9900 . ?
C9D H9DB 0.9900 . ?
C9D C10D 1.43(2) . ?
C9D O3D 1.356(18) . ?
C10D H10C 0.9900 . ?
C10D H10D 0.9900 . ?
C11D H11C 0.9900 . ?
C11D H11D 0.9900 . ?
C11D C12D 1.83(2) . ?
C12D H12C 0.9900 . ?
C12D H12D 0.9900 . ?
C12D N2D 1.44(2) . ?
C13D H13C 0.9900 . ?
C13D H13D 0.9900 . ?
C13D C14D 1.54(2) . ?
C14D H14C 0.9900 . ?
C14D H14D 0.9900 . ?
C14D O5D 1.488(17) . ?
O5D C15D 1.455(17) . ?
C15D H15C 0.9900 . ?
C15D H15D 0.9900 . ?
C15D C16D 1.499(19) . ?
C16D H16C 0.9900 . ?
C16D H16D 0.9900 . ?
C16D O6D 1.429(17) . ?
O6D C17D 1.456(17) . ?
C17D H17C 0.9900 . ?
C17D H17D 0.9900 . ?
C17D C18D 1.59(2) . ?
C18D H18C 0.9900 . ?
C18D H18D 0.9900 . ?
C18D N2D 1.51(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 O19 1.4365 . ?
C3 C1E 1.4354 . ?
O19 C1A 1.5328 . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C1B 1.5342 . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C1E 1.5337 . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
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
F0F C03X C03Y C037 -6.6(9) . . . . ?
F0F C03X C03Y C047 174.8(6) . . . . ?
NaC N1C C1C C2C 28.8(12) . . . . ?
NaC N1C C7C C8C 43.8(12) . . . . ?
NaC N1C C13C C14C 30.4(13) . . . . ?
NaC O1C C3C C4C 48.3(12) . . . . ?
NaC O2C C5C C6C 56.1(12) . . . . ?
NaC O4C C10C C9C 43.0(12) . . . . ?
NaC O4C C11C C12C 50.1(10) . . . . ?
NaC O5C C15C C16C 47.2(14) . . . . ?
NaC O6C C17C C18C 50.8(12) . . . . ?
N1C C1C C2C O1C -52.5(15) . . . . ?
N1C C7C C8C O3C -74.5(14) . . . . ?
N1C C13C C14C O5C -57.3(16) . . . . ?
C1C N1C C7C C8C -76.8(14) . . . . ?
C1C N1C C13C C14C 148.0(12) . . . . ?
C1C C2C O1C NaC 48.2(13) . . . . ?
C1C C2C O1C C3C -83.8(13) . . . . ?
C2C O1C C3C C4C -175.9(12) . . . . ?
O1C C3C C4C O2C -62.6(13) . . . . ?
C3C C4C O2C NaC 49.4(13) . . . . ?
C3C C4C O2C C5C -174.2(10) . . . . ?
C4C O2C C5C C6C -83.1(13) . . . . ?
O2C C5C C6C N2C -69.5(14) . . . . ?
C5C C6C N2C NaC 43.7(11) . . . . ?
C5C C6C N2C C12C -67.6(14) . . . . ?
C5C C6C N2C C18C 161.4(11) . . . . ?
C7C N1C C1C C2C 147.3(11) . . . . ?
C7C N1C C13C C14C -78.8(14) . . . . ?
C7C C8C O3C NaC 64.5(11) . . . . ?
C7C C8C O3C C9C -89.0(13) . . . . ?
O4C C11C C12C N2C -71.6(13) . . . . ?
C10C O4C C11C C12C -80.7(13) . . . . ?
C10C C9C O3C NaC 39.8(14) . . . . ?
C10C C9C O3C C8C -168.3(10) . . . . ?
O3C C9C C10C O4C -55.5(15) . . . . ?
C11C O4C C10C C9C 175.6(11) . . . . ?
C11C C12C N2C NaC 50.0(10) . . . . ?
C11C C12C N2C C6C 159.6(10) . . . . ?
C11C C12C N2C C18C -73.6(14) . . . . ?
C13C N1C C1C C2C -87.6(13) . . . . ?
C13C N1C C7C C8C 154.5(11) . . . . ?
C13C C14C O5C NaC 54.3(14) . . . . ?
C13C C14C O5C C15C -81.1(15) . . . . ?
C14C O5C C15C C16C -175.9(11) . . . . ?
O5C C15C C16C O6C -65.3(17) . . . . ?
C15C C16C O6C NaC 50.0(16) . . . . ?
C15C C16C O6C C17C -175.1(13) . . . . ?
C16C O6C C17C C18C -81.2(15) . . . . ?
O6C C17C C18C N2C -60.4(13) . . . . ?
C17C C18C N2C NaC 40.1(12) . . . . ?
C17C C18C N2C C6C -74.2(13) . . . . ?
C17C C18C N2C C12C 162.1(11) . . . . ?
F005 C029 C02H C01R 177.4(5) . . . . ?
F00C C03O C03R C02O 177.9(6) . . . . ?
F00E C030 C03A C02J -176.9(6) . . . . ?
N2 C01Q C02J C1I 1.9(9) . . . . ?
N2 C01Q C02J C03A -177.3(6) . . . . ?
N2 C01Q C02W C02I 177.2(6) . . . . ?
N2 C01Q C02W C02T 1.6(8) . . . . ?
N3 C01F C01S C17 -5.6(8) . . . . ?
N3 C01F C01S C02G 178.1(5) . . . . ?
N3 C01F C01V C1L 2.1(8) . . . . ?
N3 C01F C01V C027 179.7(5) . . . . ?
N4 C02A C02O C02R -2.5(8) . . . . ?
N4 C02A C02O C03R 179.5(5) . . . . ?
N4 C02A C02U C01D 0.0(8) . . . . ?
N4 C02A C02U C02Y 179.6(5) . . . . ?
C17 C1M C023 C036 1.8(9) . . . . ?
C17 C1M C023 C038 -176.1(5) . . . . ?
C17 C01P C02E C036 1.0(9) . . . . ?
C17 C01P C02E C03B 178.0(6) . . . . ?
C17 C01S C02G C033 -173.7(6) . . . . ?
C18 C01C C026 C03F -177.0(5) . . . . ?
C18 C01C C02F C032 177.7(5) . . . . ?
C18 C024 C029 F005 -177.2(5) . . . . ?
C18 C024 C029 C02H 4.3(9) . . . . ?
C4 N4 C02A C02O 180(100) . . . . ?
C4 N4 C02A C02U 0(2) . . . . ?
C01C C18 C01W N5 -11.0(8) . . . . ?
C01C C18 C01W C01R 171.8(5) . . . . ?
C01C C18 C024 C029 -176.4(5) . . . . ?
C01C C026 C03F C03L -1.1(8) . . . . ?
C01C C026 C03F C03U 179.5(5) . . . . ?
C01C C02F C032 C03L -0.4(9) . . . . ?
C01C C02F C032 C043 -177.2(6) . . . . ?
C01D C1K C031 C02M -2.9(8) . . . . ?
C01D C1K C031 C03J 175.9(5) . . . . ?
C01D C02U C02Y C03O 179.6(5) . . . . ?
C01D C02V C03D C02M -1.7(8) . . . . ?
C01D C02V C03D C042 -179.8(5) . . . . ?
C2 N2 C01Q C02J -46.9(15) . . . . ?
C2 N2 C01Q C02W 137.7(11) . . . . ?
C01F C01S C02G C033 2.8(9) . . . . ?
C01F C01V C027 C033 1.5(9) . . . . ?
C1I C02J C03A C030 -179.2(6) . . . . ?
C1I C02N C02P C035 2.8(9) . . . . ?
C1I C02N C02P C03Q -174.3(6) . . . . ?
C1I C02Q C039 C035 3.0(10) . . . . ?
C1I C02Q C039 C044 179.1(6) . . . . ?
C1K C01D C02U C02A -57.2(8) . . . . ?
C1K C01D C02U C02Y 123.3(6) . . . . ?
C1K C01D C02V C03D 0.4(8) . . . . ?
C1K C031 C03J F00R 3.2(8) . . . . ?
C1K C031 C03J F015 125.7(7) . . . . ?
C1K C031 C03J F01G -116.0(7) . . . . ?
C1L C01V C027 C033 179.1(6) . . . . ?
C1L C020 C03G C02C -0.7(9) . . . . ?
C1L C020 C03G C045 -177.6(6) . . . . ?
C1M C17 C01P C02E 0.5(8) . . . . ?
C1M C17 C01S C01F 49.2(8) . . . . ?
C1M C17 C01S C02G -134.5(6) . . . . ?
C1M C023 C036 C02E -0.4(9) . . . . ?
C1M C023 C038 F009 -133.6(6) . . . . ?
C1M C023 C038 F00A 108.6(6) . . . . ?
C1M C023 C038 F00B -12.2(8) . . . . ?
C01P C17 C1M C023 -1.8(8) . . . . ?
C01P C17 C01S C01F -132.0(6) . . . . ?
C01P C17 C01S C02G 44.4(7) . . . . ?
C01P C02E C036 C023 -1.0(9) . . . . ?
C01P C02E C03B F003 49.5(8) . . . . ?
C01P C02E C03B F008 -69.8(7) . . . . ?
C01P C02E C03B F00G 170.2(6) . . . . ?
C01Q C02J C03A C030 0.0(10) . . . . ?
C01R C02L C037 C03Y 175.4(5) . . . . ?
C01R C02L C041 C03M -176.6(6) . . . . ?
C01S C17 C1M C023 177.0(5) . . . . ?
C01S C17 C01P C02E -178.4(5) . . . . ?
C01S C01F C01V C1L -175.4(5) . . . . ?
C01S C01F C01V C027 2.2(8) . . . . ?
C01S C02G C033 F006 -179.8(5) . . . . ?
C01S C02G C033 C027 1.0(10) . . . . ?
C01V C01F C01S C17 172.0(5) . . . . ?
C01V C01F C01S C02G -4.3(8) . . . . ?
C01V C1L C020 C03G 174.4(5) . . . . ?
C01V C1L C02S C028 -173.8(5) . . . . ?
C01V C027 C033 F006 177.6(6) . . . . ?
C01V C027 C033 C02G -3.1(10) . . . . ?
C01W C18 C01C C026 -81.1(7) . . . . ?
C01W C18 C01C C02F 102.0(6) . . . . ?
C01W C18 C024 C029 0.2(8) . . . . ?
C01W C01R C02H C029 -0.6(8) . . . . ?
C01W C01R C02L C037 39.0(8) . . . . ?
C01W C01R C02L C041 -144.5(6) . . . . ?
C19 N3 C01F C01S 139.3(8) . . . . ?
C19 N3 C01F C01V -38.2(11) . . . . ?
C020 C1L C01V C01F 107.1(6) . . . . ?
C020 C1L C01V C027 -70.4(7) . . . . ?
C020 C1L C02S C028 1.1(8) . . . . ?
C020 C03G C045 F00S -136.5(6) . . . . ?
C020 C03G C045 F010 -17.2(10) . . . . ?
C020 C03G C045 F01T 104.3(7) . . . . ?
C5 N5 C01W C18 -164.0(18) . . . . ?
C5 N5 C01W C01R 13(2) . . . . ?
C022 C02D C02K C02B -0.3(8) . . . . ?
C022 C02D C040 F01B -42.3(10) . . . . ?
C022 C02D C040 F01U -157.8(7) . . . . ?
C022 C02D C040 F03C 85.3(9) . . . . ?
C022 C02D C040 F03D 45.6(9) . . . . ?
C022 C02D C040 F01C -70.8(10) . . . . ?
C022 C02D C040 F01V 173.7(8) . . . . ?
C022 C02T C02W C01Q 122.3(6) . . . . ?
C022 C02T C02W C02I -53.2(8) . . . . ?
C022 C02T C03K C02B -0.3(8) . . . . ?
C024 C18 C01C C026 95.5(6) . . . . ?
C024 C18 C01C C02F -81.4(7) . . . . ?
C024 C18 C01W N5 172.5(5) . . . . ?
C024 C18 C01W C01R -4.8(8) . . . . ?
C024 C029 C02H C01R -4.1(9) . . . . ?
F25 C03X C03Y C037 -128.2(7) . . . . ?
F25 C03X C03Y C047 53.2(9) . . . . ?
C026 C01C C02F C032 0.7(8) . . . . ?
C026 C03F C03L C032 1.4(9) . . . . ?
C026 C03F C03U F00I 120.9(6) . . . . ?
C026 C03F C03U F00L -120.7(6) . . . . ?
C026 C03F C03U F00X 1.5(9) . . . . ?
C028 C02C C03G C020 1.4(9) . . . . ?
C028 C02C C03G C045 178.3(6) . . . . ?
C02A C02O C02R C03I -47.9(8) . . . . ?
C02A C02O C02R C03T 134.9(6) . . . . ?
C02A C02O C03R C03O 1.9(9) . . . . ?
C02A C02U C02Y C03O 0.1(8) . . . . ?
C02C C028 C02S C1L -0.4(8) . . . . ?
C02C C028 C03H F004 101.8(7) . . . . ?
C02C C028 C03H F00Q -138.4(6) . . . . ?
C02C C028 C03H F00Y -17.7(8) . . . . ?
C02C C03G C045 F00S 46.6(9) . . . . ?
C02C C03G C045 F010 165.9(6) . . . . ?
C02C C03G C045 F01T -72.5(8) . . . . ?
C02D C022 C02T C02W -177.4(5) . . . . ?
C02D C022 C02T C03K 1.3(8) . . . . ?
C02F C01C C026 C03F 0.0(8) . . . . ?
C02F C032 C03L C03F -0.7(9) . . . . ?
C02F C032 C043 F00N -32.2(9) . . . . ?
C02F C032 C043 F00W -152.0(7) . . . . ?
C02F C032 C043 F019 88.7(8) . . . . ?
C02H C01R C01W N5 -172.3(5) . . . . ?
C02H C01R C01W C18 4.9(8) . . . . ?
C02H C01R C02L C037 -139.1(6) . . . . ?
C02H C01R C02L C041 37.5(8) . . . . ?
C02I C030 C03A C02J 2.3(11) . . . . ?
C02J C1I C02N C02P 175.9(6) . . . . ?
C02J C1I C02Q C039 -178.9(6) . . . . ?
C02J C01Q C02W C02I 1.6(9) . . . . ?
C02J C01Q C02W C02T -174.0(5) . . . . ?
C02K C02B C03E F00J 164.7(5) . . . . ?
C02K C02B C03E F012 44.2(8) . . . . ?
C02K C02B C03E F014 -74.2(7) . . . . ?
C02K C02B C03K C02T -1.0(8) . . . . ?
C02K C02D C040 F01B 135.9(8) . . . . ?
C02K C02D C040 F01U 20.5(9) . . . . ?
C02K C02D C040 F03C -96.5(10) . . . . ?
C02K C02D C040 F03D -136.2(8) . . . . ?
C02K C02D C040 F01C 107.4(9) . . . . ?
C02K C02D C040 F01V -8.1(10) . . . . ?
C02L C01R C01W N5 9.6(8) . . . . ?
C02L C01R C01W C18 -173.1(5) . . . . ?
C02L C01R C02H C029 177.5(5) . . . . ?
C02L C037 C03Y C03X -177.1(6) . . . . ?
C02L C037 C03Y C047 1.5(9) . . . . ?
C02M C031 C03J F00R -178.0(6) . . . . ?
C02M C031 C03J F015 -55.5(8) . . . . ?
C02M C031 C03J F01G 62.8(8) . . . . ?
C02M C03D C042 F00P 20.3(8) . . . . ?
C02M C03D C042 F013 -100.4(7) . . . . ?
C02M C03D C042 F016 139.3(6) . . . . ?
C02N C1I C02J C01Q 52.8(9) . . . . ?
C02N C1I C02J C03A -128.1(6) . . . . ?
C02N C1I C02Q C039 -2.3(9) . . . . ?
C02N C02P C035 C039 -2.1(10) . . . . ?
C02N C02P C03Q F007 2.3(9) . . . . ?
C02N C02P C03Q F00H 120.8(6) . . . . ?
C02N C02P C03Q F00K -120.1(7) . . . . ?
C02O C02A C02U C01D -179.0(5) . . . . ?
C02O C02A C02U C02Y 0.5(8) . . . . ?
C02O C02R C03I C03V -177.0(6) . . . . ?
C02O C02R C03T C03Z 179.1(6) . . . . ?
C02P C035 C039 C02Q -0.8(10) . . . . ?
C02P C035 C039 C044 -176.8(6) . . . . ?
C02Q C1I C02J C01Q -130.7(6) . . . . ?
C02Q C1I C02J C03A 48.5(8) . . . . ?
C02Q C1I C02N C02P -0.6(9) . . . . ?
C02Q C039 C044 F00D -85.0(8) . . . . ?
C02Q C039 C044 F00U 36.8(9) . . . . ?
C02Q C039 C044 F011 155.8(6) . . . . ?
C02R C02O C03R C03O -176.2(6) . . . . ?
C02R C03I C03V C03S -2.0(9) . . . . ?
C02R C03I C03V C048 177.3(6) . . . . ?
C02R C03T C03Z C03S -2.3(11) . . . . ?
C02R C03T C03Z C04A 176.8(7) . . . . ?
C02S C1L C01V C01F -78.1(7) . . . . ?
C02S C1L C01V C027 104.4(6) . . . . ?
C02S C1L C020 C03G -0.5(8) . . . . ?
C02S C028 C02C C03G -0.8(9) . . . . ?
C02S C028 C03H F004 -73.5(7) . . . . ?
C02S C028 C03H F00Q 46.3(8) . . . . ?
C02S C028 C03H F00Y 167.0(5) . . . . ?
C02T C022 C02D C02K -1.0(8) . . . . ?
C02T C022 C02D C040 177.2(5) . . . . ?
C02U C01D C1K C031 -175.3(5) . . . . ?
C02U C01D C02V C03D 177.7(5) . . . . ?
C02U C02A C02O C02R 176.5(5) . . . . ?
C02U C02A C02O C03R -1.5(8) . . . . ?
C02U C02Y C03O F00C -178.9(5) . . . . ?
C02U C02Y C03O C03R 0.4(10) . . . . ?
C02V C01D C1K C031 1.8(8) . . . . ?
C02V C01D C02U C02A 125.7(6) . . . . ?
C02V C01D C02U C02Y -53.9(7) . . . . ?
C02V C03D C042 F00P -161.6(6) . . . . ?
C02V C03D C042 F013 77.7(8) . . . . ?
C02V C03D C042 F016 -42.5(8) . . . . ?
C02W C01Q C02J C1I 177.2(5) . . . . ?
C02W C01Q C02J C03A -1.9(9) . . . . ?
C02W C02I C030 F00E 176.6(6) . . . . ?
C02W C02I C030 C03A -2.6(11) . . . . ?
C02W C02T C03K C02B 178.4(5) . . . . ?
C02Y C03O C03R C02O -1.4(11) . . . . ?
C030 C02I C02W C01Q 0.6(10) . . . . ?
C030 C02I C02W C02T 176.2(6) . . . . ?
C031 C02M C03D C02V 0.6(8) . . . . ?
C031 C02M C03D C042 178.7(5) . . . . ?
C035 C02P C03Q F007 -174.9(6) . . . . ?
C035 C02P C03Q F00H -56.5(8) . . . . ?
C035 C02P C03Q F00K 62.7(8) . . . . ?
C035 C039 C044 F00D 91.1(8) . . . . ?
C035 C039 C044 F00U -147.2(7) . . . . ?
C035 C039 C044 F011 -28.2(9) . . . . ?
C036 C023 C038 F009 48.5(8) . . . . ?
C036 C023 C038 F00A -69.4(7) . . . . ?
C036 C023 C038 F00B 169.8(6) . . . . ?
C036 C02E C03B F003 -133.4(6) . . . . ?
C036 C02E C03B F008 107.3(7) . . . . ?
C036 C02E C03B F00G -12.8(9) . . . . ?
C037 C02L C041 C03M 0.1(9) . . . . ?
C037 C03Y C047 C03M -0.6(10) . . . . ?
C038 C023 C036 C02E 177.6(6) . . . . ?
C03B C02E C036 C023 -178.0(6) . . . . ?
C03D C02M C031 C1K 1.7(8) . . . . ?
C03D C02M C031 C03J -177.1(5) . . . . ?
C03E C02B C02K C02D -179.2(5) . . . . ?
C03E C02B C03K C02T 179.5(5) . . . . ?
C03H C028 C02C C03G -176.0(5) . . . . ?
C03H C028 C02S C1L 174.9(5) . . . . ?
C03I C02R C03T C03Z 1.8(9) . . . . ?
C03I C03V C048 F01Z 128.2(8) . . . . ?
C03I C03V C048 F02X 7.5(11) . . . . ?
C03I C03V C048 F03P -113.7(8) . . . . ?
C03K C02B C02K C02D 1.3(8) . . . . ?
C03K C02B C03E F00J -15.8(8) . . . . ?
C03K C02B C03E F012 -136.3(6) . . . . ?
C03K C02B C03E F014 105.3(7) . . . . ?
C03K C02T C02W C01Q -56.4(8) . . . . ?
C03K C02T C02W C02I 128.1(6) . . . . ?
C03L C032 C043 F00N 151.1(6) . . . . ?
C03L C032 C043 F00W 31.2(10) . . . . ?
C03L C032 C043 F019 -88.1(8) . . . . ?
C03L C03F C03U F00I -58.4(8) . . . . ?
C03L C03F C03U F00L 59.9(8) . . . . ?
C03L C03F C03U F00X -177.9(6) . . . . ?
C03Q C02P C035 C039 175.1(6) . . . . ?
C03R C02O C02R C03I 130.1(6) . . . . ?
C03R C02O C02R C03T -47.1(9) . . . . ?
C03S C03V C048 F01Z -52.5(9) . . . . ?
C03S C03V C048 F02X -173.2(8) . . . . ?
C03S C03V C048 F03P 65.6(10) . . . . ?
C03S C03Z C04A F01Y 72.9(12) . . . . ?
C03S C03Z C04A F03N -163.7(10) . . . . ?
C03S C03Z C04A F046 -39.6(10) . . . . ?
C03S C03Z C04A F03O 98.7(13) . . . . ?
C03S C03Z C04A F2 -3.2(15) . . . . ?
C03S C03Z C04A F0 -120.0(15) . . . . ?
C03T C02R C03I C03V 0.3(9) . . . . ?
C03T C03Z C04A F01Y -106.2(10) . . . . ?
C03T C03Z C04A F03N 17.2(13) . . . . ?
C03T C03Z C04A F046 141.3(8) . . . . ?
C03T C03Z C04A F03O -80.4(13) . . . . ?
C03T C03Z C04A F2 177.7(12) . . . . ?
C03T C03Z C04A F0 60.9(16) . . . . ?
C03U C03F C03L C032 -179.2(6) . . . . ?
C03V C03S C03Z C03T 0.5(11) . . . . ?
C03V C03S C03Z C04A -178.5(7) . . . . ?
C03X C03Y C047 C03M 178.1(6) . . . . ?
C03Z C03S C03V C03I 1.6(10) . . . . ?
C03Z C03S C03V C048 -177.7(7) . . . . ?
C040 C02D C02K C02B -178.5(5) . . . . ?
C041 C02L C037 C03Y -1.2(9) . . . . ?
C041 C03M C047 C03Y -0.6(11) . . . . ?
C041 C03M C04B F01J -91.5(10) . . . . ?
C041 C03M C04B F02Z 151.4(8) . . . . ?
C041 C03M C04B F03W 31.7(11) . . . . ?
C043 C032 C03L C03F 176.1(6) . . . . ?
C047 C03M C041 C02L 0.8(10) . . . . ?
C047 C03M C04B F01J 87.0(10) . . . . ?
C047 C03M C04B F02Z -30.1(13) . . . . ?
C047 C03M C04B F03W -149.8(9) . . . . ?
C04B C03M C041 C02L 179.3(7) . . . . ?
C04B C03M C047 C03Y -179.1(7) . . . . ?
O2 C6 C7 C8 30.6 . . . . ?
C6 O2 C9 C8 -11.9 . . . . ?
C6 C7 C8 C9 -36.3 . . . . ?
C7 C8 C9 O2 30.5 . . . . ?
C9 O2 C6 C7 -12.0 . . . . ?
C10 C11 C12 C13 -179.6 . . . . ?
C10 C11 C16 C15 179.8 . . . . ?
C11 C12 C13 C14 0.1 . . . . ?
C12 C11 C16 C15 0.1 . . . . ?
C12 C13 C14 C15 -0.3 . . . . ?
C13 C14 C15 C16 0.5 . . . . ?
C14 C15 C16 C11 -0.4 . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
F1 C03X C03Y C037 110.3(7) . . . . ?
F1 C03X C03Y C047 -68.3(8) . . . . ?
NaD N1D C1D C2D 62.6(15) . . . . ?
NaD N1D C7D C8D 73(2) . . . . ?
NaD N1D C13D C14D 65.7(16) . . . . ?
NaD O1D C3D C4D -67.0(14) . . . . ?
NaD O2D C5D C6D -14(3) . . . . ?
NaD O4D C10D C9D 3(2) . . . . ?
NaD O4D C11D C12D 39(2) . . . . ?
NaD C9D C10D O4D -2.4(18) . . . . ?
NaD C9D O3D C8D 123.8(11) . . . . ?
NaD O5D C15D C16D 57(2) . . . . ?
NaD O6D C17D C18D -46(2) . . . . ?
N1D C1D C2D O1D -49(3) . . . . ?
N1D C7D C8D O3D -75(2) . . . . ?
N1D C13D C14D O5D -81(2) . . . . ?
C1D N1D C7D C8D -30(3) . . . . ?
C1D N1D C13D C14D 172.5(16) . . . . ?
C1D C2D O1D NaD 0(3) . . . . ?
C1D C2D O1D C3D -127(2) . . . . ?
C2D O1D C3D C4D 63(2) . . . . ?
O1D C3D C4D O2D 72.4(19) . . . . ?
C3D C4D O2D NaD -46(2) . . . . ?
C3D C4D O2D C5D 101(2) . . . . ?
C4D O2D C5D C6D -161(2) . . . . ?
O2D C5D C6D N2D 46(3) . . . . ?
C5D C6D N2D NaD -51(2) . . . . ?
C5D C6D N2D C12D -170(2) . . . . ?
C5D C6D N2D C18D 61(3) . . . . ?
C7D N1D C1D C2D 162.3(17) . . . . ?
C7D N1D C13D C14D -33(2) . . . . ?
C7D C8D O3D NaD 27(2) . . . . ?
C7D C8D O3D C9D -75(2) . . . . ?
O4D C11D C12D N2D -29(3) . . . . ?
C10D O4D C11D C12D -132(2) . . . . ?
C10D C9D O3D NaD 71(3) . . . . ?
C10D C9D O3D C8D -166(3) . . . . ?
O3D C9D C10D O4D -56(3) . . . . ?
C11D O4D C10D C9D 175(2) . . . . ?
C11D C12D N2D NaD 9(2) . . . . ?
C11D C12D N2D C6D 124(2) . . . . ?
C11D C12D N2D C18D -108(2) . . . . ?
C13D N1D C1D C2D -44(2) . . . . ?
C13D N1D C7D C8D 175.1(18) . . . . ?
C13D C14D O5D NaD 50(2) . . . . ?
C13D C14D O5D C15D -69(2) . . . . ?
C14D O5D C15D C16D -178(2) . . . . ?
O5D C15D C16D O6D -70(3) . . . . ?
C15D C16D O6D NaD 45(3) . . . . ?
C15D C16D O6D C17D 171(2) . . . . ?
C16D O6D C17D C18D -170(2) . . . . ?
O6D C17D C18D N2D 70(3) . . . . ?
C17D C18D N2D NaD -52.0(18) . . . . ?
C17D C18D N2D C6D -165.6(17) . . . . ?
C17D C18D N2D C12D 70(2) . . . . ?
C3 O19 C1A C1B 30.6 . . . . ?
O19 C3 C1E C1B -11.9 . . . . ?
O19 C1A C1B C1E -36.3 . . . . ?
C1A C1B C1E C3 30.6 . . . . ?
C1E C3 O19 C1A -12.0 . . . . ?
