# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Tcminus1
_database_code_depnum_ccdc_archive 'CCDC 2238710'
loop_
_audit_author_name
_audit_author_address
'Ulrich Abram'
;FU Berlin
Germany
;
_audit_update_record             
;
2023-01-30 deposited with the CCDC.	2023-03-09 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT733_Tcminus1            
;
PROBLEM: Torsion Calc   179.6(16), Rep     180(99) ......       9.90 s.u.-R
RESPONSE: The large ratio between calculated and given torsion angle results 
from large disordered areas in the crystal. A refinement with constraints 
and restraints was necessary for the disorder
;
# end Validation Reply Form

_audit_creation_date             2022-12-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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 O7.50 Tc'
_chemical_formula_weight         2765.79
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   21.0710(4)
_cell_length_b                   23.6777(4)
_cell_length_c                   24.0500(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.0673(12)
_cell_angle_gamma                90
_cell_volume                     11880.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9739
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      73.74
_cell_measurement_theta_min      2.82
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.611
_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_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      100.0
_diffrn_detector                 'CMOS area detector'
_diffrn_detector_area_resol_mean ?
_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_source                   'micro-focus sealed tube'
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS 1.0'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16821
_reflns_number_total             22513
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         1.949
_refine_diff_density_min         -2.016
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1133
_refine_ls_R_factor_gt           0.0883
_refine_ls_restrained_S_all      1.038
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tchydride
_database_code_depnum_ccdc_archive 'CCDC 2238711'
loop_
_audit_author_name
_audit_author_address
'Ulrich Abram'
;FU Berlin
Germany
;
_audit_update_record             
;
2023-01-30 deposited with the CCDC.	2023-03-09 downloaded from the CCDC.
;
_audit_creation_date             2022-12-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C93 H32 F52 N4 O Tc'
_chemical_formula_sum            'C93 H32 F52 N4 O Tc'
_chemical_formula_weight         2307.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tc Tc -1.4390 0.7593 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.324(10)
_cell_length_b                   15.260(9)
_cell_length_c                   21.510(14)
_cell_angle_alpha                84.718(19)
_cell_angle_beta                 86.25(2)
_cell_angle_gamma                73.327(19)
_cell_volume                     4481(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9090
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.924
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6511
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0968 before and 0.0749 after correction.
The Ratio of minimum to maximum transmission is 0.8734.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2274
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1044
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            178241
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.098
_diffrn_reflns_theta_min         2.052
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CMOS area detector'
_diffrn_detector_area_resol_mean 10.42
_diffrn_detector_type            'PHOTON 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Bruker D8 Venture Duo'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'W/C multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\mS 1.0'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15980
_reflns_number_total             19699
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.876
_refine_diff_density_min         -1.353
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1362
_refine_ls_number_reflns         19699
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0807
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0713P)²+23.6311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1893
_refine_ls_wR_factor_ref         0.2007
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F2-C041 \\sim F2A-C041
 with sigma of 0.02
 F1-C041 \\sim F1A-C041
 with sigma of 0.02
 F3-C041 \\sim F3A-C041
 with sigma of 0.02
 F1-F2 \\sim F2-F3 \\sim F3-F1
 with sigma of 0.02
 F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.02
 F4A-F5A \\sim F5A-F6A \\sim F6A-F4A
 with sigma of 0.02
 F4-F5 \\sim F5-F6 \\sim F6-F4
 with sigma of 0.02
 F4-C047 \\sim F5-C047 \\sim F6-C047
 with sigma of 0.02
 F4A-C047 \\sim F5A-C047 \\sim F6A-C047
 with sigma of 0.02
 F9-C042 \\sim F8A-C042
 with sigma of 0.02
 F7-C042 \\sim F9A-C042
 with sigma of 0.02
 F8-C042 \\sim F7A-C042
 with sigma of 0.02
 F7-F8 \\sim F8-F9 \\sim F9-F7
 with sigma of 0.02
 F7A-F8A \\sim F8A-F9A \\sim F9A-F7A
 with sigma of 0.02
 F11-C040 \\sim F10A-C040
 with sigma of 0.02
 F10-C040 \\sim F12A-C040
 with sigma of 0.02
 F12-C040 \\sim F11A-C040
 with sigma of 0.02
 F10-F11 \\sim F11-F12 \\sim F12-F10
 with sigma of 0.02
 F10A-F11A \\sim F11A-F12A \\sim F12A-F10A
 with sigma of 0.02
 Tc-C3 \\sim Tc1A-C3
 with sigma of 0.02
 Tc-C2 \\sim Tc1A-C2
 with sigma of 0.02
 Tc-C5 \\sim Tc1A-C5
 with sigma of 0.02
 Tc-C4 \\sim Tc1A-C4
 with sigma of 0.02
 Tc-C1 \\sim Tc1A-C1A
 with sigma of 0.02
 O1-C1 \\sim O1A-C1A
 with sigma of 0.02
 Tc-O1 \\sim Tc1A-O1A
 with sigma of 0.04
 C3-C1 \\sim C3-C1A
 with sigma of 0.04
 C2-C1 \\sim C2-C1A
 with sigma of 0.04
 C5-C1 \\sim C5-C1A
 with sigma of 0.04
 C4-C1 \\sim C4-C1A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(F1) = Uanis(F2) = Uanis(F3) = Uanis(F1A) = Uanis(F2A) = Uanis(F3A)
Uanis(F4) = Uanis(F5) = Uanis(F6) = Uanis(F4A) = Uanis(F5A) = Uanis(F6A)
Uanis(F7) = Uanis(F8) = Uanis(F9) = Uanis(F7A) = Uanis(F8A) = Uanis(F9A)
Uanis(F10) = Uanis(F11) = Uanis(F12) = Uanis(F10A) = Uanis(F11A) = Uanis(F12A)
Uanis(Tc) = Uanis(Tc1A)
Uanis(C1A) = Uanis(C1)
Uanis(O1) = Uanis(O1A)
4. Others
 Sof(F6A)=Sof(F5A)=Sof(F4A)=1-FVAR(1)
 Sof(F5)=Sof(F4)=Sof(F6)=FVAR(1)
 Sof(F2A)=Sof(F3A)=Sof(F1A)=1-FVAR(2)
 Sof(F2)=Sof(F1)=Sof(F3)=FVAR(2)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(3)
 Sof(F9)=Sof(F7)=Sof(F8)=FVAR(3)
 Sof(F12A)=Sof(F10A)=Sof(F11A)=1-FVAR(4)
 Sof(F11)=Sof(F10)=Sof(F12)=FVAR(4)
 Sof(O1A)=Sof(C1A)=Sof(Tc1A)=1-FVAR(5)
 Sof(Tc)=Sof(O1)=Sof(C1)=FVAR(5)
5.a Aromatic/amide H refined with riding coordinates:
 C01C(H01C), C01P(H01P), C01T(H01T), C01U(H01U), C01X(H01X), C01Z(H01Z),
 C025(H025), C028(H028), C02B(H02B), C02C(H02C), C02H(H02H), C02K(H02K),
 C02N(H02N), C02O(H02O), C02R(H02R), C02T(H02T), C02V(H02V), C02Z(H02Z),
 C030(H030), C031(H031), C032(H032), C033(H033), C034(H034), C03F(H03F),
 C03G(H03G), C03J(H03J), C03K(H03K), C03N(H03N), C03Q(H03Q), C03X(H03X),
 C03Y(H03Y), C045(H045)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.53851(5) 0.30551(4) 0.24702(6) 0.01352(17) Uani 0.883(4) 1 d D . P A 1
F002 F 0.4161(2) 0.4212(2) 0.04268(14) 0.0304(6) Uani 1 1 d . . . . .
F003 F 0.3003(2) 0.85819(19) 0.34887(14) 0.0304(6) Uani 1 1 d . . . . .
F004 F 1.0220(2) -0.1840(2) 0.29797(15) 0.0373(8) Uani 1 1 d . . . . .
F005 F 0.7923(2) 0.3115(2) 0.32749(16) 0.0405(8) Uani 1 1 d . . . . .
F006 F 0.3215(2) 0.4646(2) 0.12299(15) 0.0379(8) Uani 1 1 d . . . . .
F007 F 0.4369(3) 0.8395(2) 0.08925(15) 0.0369(7) Uani 1 1 d . . . . .
F008 F 0.0685(3) 0.7967(2) 0.10709(17) 0.0444(9) Uani 1 1 d . . . . .
F009 F 0.3306(3) 0.6131(2) 0.45249(17) 0.0406(8) Uani 1 1 d . . . . .
F00A F 0.9587(2) 0.0896(2) 0.53795(15) 0.0375(8) Uani 1 1 d . . . . .
F00B F 0.4595(3) 0.8029(2) 0.18699(15) 0.0439(9) Uani 1 1 d . . . . .
F00C F 0.6942(3) 0.3490(2) 0.40609(15) 0.0399(8) Uani 1 1 d . . . . .
F00D F 0.3751(3) 0.4933(2) 0.51686(15) 0.0435(8) Uani 1 1 d . . . . .
F00E F 0.6054(3) 0.2365(2) 0.02275(18) 0.0473(9) Uani 1 1 d . . . . .
F00F F 0.1268(3) 0.3749(2) 0.17978(16) 0.0432(8) Uani 1 1 d . . . . .
F00G F 0.5426(2) 0.1775(3) 0.53964(15) 0.0493(10) Uani 1 1 d . . . . .
F00H F 0.1533(2) 0.0703(2) 0.48889(18) 0.0477(10) Uani 1 1 d . . . . .
F00I F 0.2115(3) 0.3501(2) 0.26209(18) 0.0446(9) Uani 1 1 d . . . . .
F00J F -0.0424(2) 0.7289(3) 0.12160(18) 0.0489(9) Uani 1 1 d . . . . .
F00K F 0.3232(3) 0.8076(2) 0.14917(19) 0.0477(9) Uani 1 1 d . . . . .
F00L F 0.9127(2) 0.5752(2) 0.02395(18) 0.0460(9) Uani 1 1 d . . . . .
F00M F 0.9580(3) 0.2088(3) 0.47739(16) 0.0454(9) Uani 1 1 d . . . . .
F00N F 0.7189(3) 0.2669(2) 0.06785(17) 0.0546(11) Uani 1 1 d . . . . .
F00O F 0.7478(3) 0.2062(2) -0.01941(16) 0.0518(10) Uani 1 1 d . . . . .
F00P F 1.0516(3) 0.0855(3) 0.31569(17) 0.0529(10) Uani 1 1 d . . . . .
F00Q F 0.3020(2) 0.5495(2) 0.03638(18) 0.0450(9) Uani 1 1 d . . . . .
F00R F 0.8603(3) 0.2201(3) 0.55804(17) 0.0462(9) Uani 1 1 d . . . . .
F00S F 0.4354(2) 0.4910(3) 0.42330(17) 0.0437(8) Uani 1 1 d . . . . .
F00T F 0.0765(3) 0.6798(2) 0.05673(15) 0.0500(10) Uani 1 1 d . . . . .
F00U F 1.0006(3) 0.2283(3) 0.33078(16) 0.0548(10) Uani 1 1 d . . . . .
F00V F 0.0562(3) 0.4115(3) 0.26860(18) 0.0475(9) Uani 1 1 d . . . . .
F00W F 0.8319(3) 0.3793(3) 0.3995(2) 0.0605(12) Uani 1 1 d . . . . .
F00X F 1.1407(2) 0.1739(3) 0.28665(17) 0.0491(9) Uani 1 1 d . . . . .
N4 N 0.4283(3) 0.5162(2) 0.26032(18) 0.0194(8) Uani 1 1 d . . . . .
F00Z F 0.7533(3) 0.7146(3) 0.1908(2) 0.0603(12) Uani 1 1 d . . . . .
N3 N 0.7062(3) 0.3782(3) 0.17342(18) 0.0204(8) Uani 1 1 d . . . . .
N2 N 0.7018(3) 0.1153(2) 0.26351(17) 0.0178(7) Uani 1 1 d . . . . .
F012 F 0.5013(3) 0.1437(4) 0.4540(2) 0.0820(18) Uani 1 1 d . . . . .
F013 F 0.8690(3) 0.5908(3) 0.1989(2) 0.0656(12) Uani 1 1 d . . . . .
N5 N 0.3778(3) 0.2458(3) 0.33702(18) 0.0203(8) Uani 1 1 d . . . . .
F5 F 0.6372(4) -0.2229(3) 0.3805(3) 0.0650(10) Uani 0.792(6) 1 d D . P B 1
F11 F 1.0086(11) -0.0127(8) 0.1085(7) 0.0572(10) Uani 0.356(13) 1 d D . P C 1
F017 F 0.8475(3) 0.6847(3) 0.2681(2) 0.0679(13) Uani 1 1 d . . . . .
C3 C 0.6457(3) 0.3508(3) 0.2008(2) 0.0196(9) Uani 1 1 d D . . . .
F019 F 0.5178(3) 0.2742(3) 0.4610(3) 0.0803(16) Uani 1 1 d . . . . .
C2 C 0.6380(3) 0.1816(3) 0.2580(2) 0.0178(8) Uani 1 1 d D . . . .
F01B F 0.4115(4) 0.0298(4) 0.1486(2) 0.0780(14) Uani 1 1 d . . . . .
C01C C 0.8559(3) 0.0993(3) 0.4204(2) 0.0179(8) Uani 1 1 d . . . . .
H01C H 0.923105 0.082067 0.407875 0.021 Uiso 1 1 calc R U . . .
C01D C 0.7581(3) 0.4266(3) 0.1337(2) 0.0189(9) Uani 1 1 d . . . . .
C5 C 0.4371(3) 0.2666(3) 0.3043(2) 0.0192(9) Uani 1 1 d D . . . .
C01F C 0.7821(3) 0.0063(3) 0.1580(2) 0.0202(9) Uani 1 1 d . . . . .
C4 C 0.4658(3) 0.4384(3) 0.2535(2) 0.0188(9) Uani 1 1 d D . . . .
C01H C 0.8233(3) -0.0137(3) 0.2215(2) 0.0189(9) Uani 1 1 d . . . . .
C01I C 0.8255(3) 0.1472(3) 0.4736(2) 0.0198(9) Uani 1 1 d . . . . .
C01J C 0.3959(3) 0.6029(3) 0.2826(2) 0.0189(9) Uani 1 1 d . . . . .
C01K C 0.2729(3) 0.4860(3) 0.4376(2) 0.0216(9) Uani 1 1 d . . . . .
O1 O 0.4400(4) 0.2649(3) 0.1322(2) 0.0503(14) Uani 0.883(4) 1 d D . P A 1
F01M F 0.5414(4) 0.0760(3) 0.1464(2) 0.0764(14) Uani 1 1 d . . . . .
C01N C 0.3181(3) 0.2030(3) 0.3751(2) 0.0184(9) Uani 1 1 d . . . . .
F9 F 0.6920(8) -0.1059(5) -0.0233(4) 0.0645(12) Uani 0.574(11) 1 d D . P D 1
C01P C 0.3991(3) 0.6344(3) 0.1085(2) 0.0216(9) Uani 1 1 d . . . . .
H01P H 0.330577 0.661781 0.108292 0.026 Uiso 1 1 calc R U . . .
C01Q C 0.7895(3) 0.0763(3) 0.3853(2) 0.0185(9) Uani 1 1 d . . . . .
F01R F 0.5571(4) -0.0669(3) 0.1446(2) 0.0794(16) Uani 1 1 d . . . . .
C01S C 0.0533(4) 0.7143(3) 0.1115(2) 0.0269(10) Uani 1 1 d . . . . .
C01T C 0.7578(3) 0.0955(3) 0.1285(2) 0.0212(9) Uani 1 1 d . . . . .
H01T H 0.764145 0.145301 0.149628 0.025 Uiso 1 1 calc R U . . .
C01U C 0.4307(3) 0.7277(3) 0.3283(2) 0.0222(9) Uani 1 1 d . . . . .
H01U H 0.474771 0.754582 0.345024 0.027 Uiso 1 1 calc R U . . .
C01V C 0.2413(3) 0.2546(3) 0.4123(2) 0.0203(9) Uani 1 1 d . . . . .
C01W C 0.3322(3) 0.7741(3) 0.3261(2) 0.0221(9) Uani 1 1 d . . . . .
C01X C 0.9047(3) -0.0895(3) 0.2312(2) 0.0240(10) Uani 1 1 d . . . . .
H01X H 0.932982 -0.126765 0.197999 0.029 Uiso 1 1 calc R U . . .
C01Y C 0.2267(3) 0.6195(3) 0.2449(2) 0.0195(9) Uani 1 1 d . . . . .
C01Z C 0.2653(3) 0.7392(3) 0.3020(2) 0.0221(9) Uani 1 1 d . . . . .
H01Z H 0.198522 0.773384 0.301238 0.026 Uiso 1 1 calc R U . . .
F2 F -0.0646(6) 0.5268(6) 0.4285(5) 0.0586(10) Uani 0.473(7) 1 d D . P E 1
C021 C 0.9140(3) 0.2934(3) 0.1465(2) 0.0214(9) Uani 1 1 d . . . . .
C022 C 0.5721(3) 0.5943(3) 0.3036(2) 0.0208(9) Uani 1 1 d . . . . .
C023 C 0.2968(3) 0.6523(3) 0.2783(2) 0.0198(9) Uani 1 1 d . . . . .
C024 C 0.2210(3) 0.3556(3) 0.4153(2) 0.0218(9) Uani 1 1 d . . . . .
C025 C 0.2945(3) 0.3930(3) 0.4294(2) 0.0224(9) Uani 1 1 d . . . . .
H025 H 0.359419 0.354731 0.433490 0.027 Uiso 1 1 calc R U . . .
F10 F 0.9794(12) 0.0890(8) 0.0282(5) 0.0572(10) Uani 0.356(13) 1 d D . P C 1
C027 C 0.4638(3) 0.6414(3) 0.3055(2) 0.0191(9) Uani 1 1 d . . . . .
C028 C 0.1724(3) 0.6791(3) 0.1983(2) 0.0198(9) Uani 1 1 d . . . . .
H028 H 0.179074 0.739370 0.190290 0.024 Uiso 1 1 calc R U . . .
F12 F 1.1262(8) 0.0428(10) 0.0669(7) 0.0572(10) Uani 0.356(13) 1 d D . P C 1
C02A C 0.7088(3) 0.5132(3) 0.1056(2) 0.0199(9) Uani 1 1 d . . . . .
C02B C 0.5384(3) 0.5023(3) 0.0956(2) 0.0219(9) Uani 1 1 d . . . . .
H02B H 0.564059 0.439637 0.087295 0.026 Uiso 1 1 calc R U . . .
C02C C 0.9072(3) -0.0572(3) 0.3392(2) 0.0228(9) Uani 1 1 d . . . . .
H02C H 0.936648 -0.073214 0.378497 0.027 Uiso 1 1 calc R U . . .
F1 F -0.0188(7) 0.6454(6) 0.4361(5) 0.0586(10) Uani 0.473(7) 1 d D . P E 1
C02E C 0.6011(3) 0.5526(3) 0.1103(2) 0.0198(9) Uani 1 1 d . . . . .
C02F C 0.8267(3) 0.0194(3) 0.3312(2) 0.0182(8) Uani 1 1 d . . . . .
C02G C 0.7851(3) 0.0398(3) 0.2719(2) 0.0171(8) Uani 1 1 d . . . . .
C02H C 0.2159(3) 0.5313(3) 0.2560(2) 0.0204(9) Uani 1 1 d . . . . .
H02H H 0.252006 0.489830 0.287423 0.024 Uiso 1 1 calc R U . . .
C02I C 0.6621(3) 0.1512(3) 0.4578(2) 0.0225(9) Uani 1 1 d . . . . .
F7 F 0.6815(8) -0.1797(6) 0.0663(4) 0.0645(12) Uani 0.574(11) 1 d D . P D 1
C02K C 0.6909(3) 0.1036(3) 0.4042(2) 0.0220(9) Uani 1 1 d . . . . .
H02K H 0.643690 0.089873 0.380665 0.026 Uiso 1 1 calc R U . . .
C02L C 0.4384(3) 0.5445(3) 0.0934(2) 0.0219(9) Uani 1 1 d . . . . .
C02M C 0.8594(3) 0.3876(3) 0.1222(2) 0.0213(9) Uani 1 1 d . . . . .
C02N C 0.9109(4) 0.4393(3) 0.0846(2) 0.0265(10) Uani 1 1 d . . . . .
H02N H 0.979003 0.415113 0.076199 0.032 Uiso 1 1 calc R U . . .
C02O C 0.6333(3) 0.6414(3) 0.2714(2) 0.0224(9) Uani 1 1 d . . . . .
H02O H 0.606601 0.700721 0.251381 0.027 Uiso 1 1 calc R U . . .
C02P C 0.4603(3) 0.6841(3) 0.1238(2) 0.0223(9) Uani 1 1 d . . . . .
C02Q C 0.1093(3) 0.6514(3) 0.1639(2) 0.0216(9) Uani 1 1 d . . . . .
C02R C 0.1852(4) 0.2082(3) 0.4505(2) 0.0274(10) Uani 1 1 d . . . . .
H02R H 0.132255 0.241134 0.475829 0.033 Uiso 1 1 calc R U . . .
C02S C 0.6994(4) 0.2048(3) 0.0352(2) 0.0275(11) Uani 1 1 d . . . . .
C02T C 0.7731(4) -0.0658(3) 0.1261(2) 0.0256(10) Uani 1 1 d . . . . .
H02T H 0.790231 -0.126453 0.145596 0.031 Uiso 1 1 calc R U . . .
C02U C 0.3384(3) 0.1068(3) 0.3757(2) 0.0224(9) Uani 1 1 d . . . . .
C02V C 0.5609(3) 0.6434(3) 0.1241(2) 0.0213(9) Uani 1 1 d . . . . .
H02V H 0.602570 0.678280 0.133863 0.026 Uiso 1 1 calc R U . . .
C02W C 0.4204(4) 0.0506(3) 0.3370(3) 0.0303(11) Uani 1 1 d . . . . .
C02X C 0.1520(3) 0.5041(3) 0.2209(2) 0.0227(9) Uani 1 1 d . . . . .
C02Y C 0.3527(4) 0.5214(3) 0.4573(2) 0.0272(10) Uani 1 1 d . . . . .
C02Z C 0.9431(4) 0.2245(3) 0.1050(2) 0.0259(10) Uani 1 1 d . . . . .
H02Z H 0.923211 0.237008 0.063034 0.031 Uiso 1 1 calc R U . . .
C030 C 0.7285(3) 0.1729(3) 0.4927(2) 0.0213(9) Uani 1 1 d . . . . .
H030 H 0.707776 0.205125 0.529152 0.026 Uiso 1 1 calc R U . . .
C031 C 0.1257(3) 0.4136(3) 0.4089(2) 0.0238(10) Uani 1 1 d . . . . .
H031 H 0.074665 0.388996 0.399778 0.029 Uiso 1 1 calc R U . . .
C032 C 0.6124(4) 0.5073(3) 0.3338(2) 0.0243(10) Uani 1 1 d . . . . .
H032 H 0.571206 0.474581 0.355272 0.029 Uiso 1 1 calc R U . . .
C033 C 0.0982(3) 0.5638(3) 0.1743(2) 0.0219(9) Uani 1 1 d . . . . .
H033 H 0.055167 0.544713 0.150315 0.026 Uiso 1 1 calc R U . . .
C034 C 0.9450(3) 0.2748(3) 0.2077(2) 0.0213(9) Uani 1 1 d . . . . .
H034 H 0.925698 0.320909 0.236474 0.026 Uiso 1 1 calc R U . . .
C035 C 0.9434(3) -0.1094(3) 0.2897(2) 0.0248(10) Uani 1 1 d . . . . .
C036 C 0.1061(4) 0.5066(3) 0.4157(2) 0.0269(10) Uani 1 1 d . . . . .
C037 C 0.7335(3) 0.6007(4) 0.2688(2) 0.0257(10) Uani 1 1 d . . . . .
C038 C 0.4203(4) 0.7829(3) 0.1371(2) 0.0276(10) Uani 1 1 d . . . . .
C039 C 0.3706(4) 0.4941(4) 0.0737(2) 0.0267(10) Uani 1 1 d . . . . .
C03A C 1.0011(4) 0.1379(3) 0.1246(2) 0.0297(11) Uani 1 1 d . . . . .
C03B C 1.0048(3) 0.1876(3) 0.2262(2) 0.0248(10) Uani 1 1 d . . . . .
C03C C 0.2074(4) 0.1148(3) 0.4509(3) 0.0299(11) Uani 1 1 d . . . . .
C03D C 0.7243(4) 0.1102(3) 0.0682(2) 0.0260(10) Uani 1 1 d . . . . .
C03E C 0.5573(4) 0.1831(4) 0.4779(2) 0.0333(12) Uani 1 1 d . . . . .
C03F C 1.0328(4) 0.1187(3) 0.1855(2) 0.0282(10) Uani 1 1 d . . . . .
H03F H 1.072858 0.059584 0.198900 0.034 Uiso 1 1 calc R U . . .
C03G C 0.1788(4) 0.5438(3) 0.4304(2) 0.0253(10) Uani 1 1 d . . . . .
H03G H 0.164669 0.607585 0.435492 0.030 Uiso 1 1 calc R U . . .
C03H C 1.0491(4) 0.1691(4) 0.2902(2) 0.0324(12) Uani 1 1 d . . . . .
F8 F 0.8195(6) -0.1892(5) 0.0213(4) 0.0645(12) Uani 0.574(11) 1 d D . P D 1
C03J C 0.7627(4) 0.5631(3) 0.0686(2) 0.0254(10) Uani 1 1 d . . . . .
H03J H 0.731478 0.622253 0.049773 0.030 Uiso 1 1 calc R U . . .
C03K C 0.2819(4) 0.0627(3) 0.4149(2) 0.0270(10) Uani 1 1 d . . . . .
H03K H 0.294573 -0.002077 0.416667 0.032 Uiso 1 1 calc R U . . .
C03L C 0.7128(4) 0.4695(3) 0.3320(2) 0.0283(11) Uani 1 1 d . . . . .
C03M C 0.7389(4) -0.0495(3) 0.0656(2) 0.0302(11) Uani 1 1 d . . . . .
C03N C 0.7146(4) 0.0389(3) 0.0364(2) 0.0273(10) Uani 1 1 d . . . . .
H03N H 0.691597 0.049958 -0.004816 0.033 Uiso 1 1 calc R U . . .
F4 F 0.7407(3) -0.1607(3) 0.3349(3) 0.0650(10) Uani 0.792(6) 1 d D . P B 1
C1 C 0.4780(4) 0.2814(3) 0.1729(3) 0.0241(11) Uani 0.883(4) 1 d D . P A 1
C03Q C 0.7743(4) 0.5148(4) 0.2991(2) 0.0288(11) Uani 1 1 d . . . . .
H03Q H 0.842821 0.487613 0.297286 0.035 Uiso 1 1 calc R U . . .
C03R C 0.7578(4) 0.3774(4) 0.3659(3) 0.0342(12) Uani 1 1 d . . . . .
C03S C 0.9004(4) 0.1668(3) 0.5112(2) 0.0266(10) Uani 1 1 d . . . . .
C03T C 0.8619(4) 0.5252(4) 0.0598(2) 0.0292(11) Uani 1 1 d . . . . .
F6 F 0.6770(4) -0.1122(4) 0.4191(3) 0.0650(10) Uani 0.792(6) 1 d D . P B 1
C03V C 0.1373(4) 0.4104(4) 0.2326(3) 0.0308(11) Uani 1 1 d . . . . .
F3 F -0.0135(6) 0.5937(6) 0.3468(4) 0.0586(10) Uani 0.473(7) 1 d D . P E 1
C03X C 0.4229(5) 0.0594(4) 0.2727(3) 0.0397(13) Uani 1 1 d . . . . .
H03X H 0.373707 0.104734 0.250762 0.048 Uiso 1 1 calc R U . . .
C03Y C 0.4974(4) -0.0149(4) 0.3669(3) 0.0411(15) Uani 1 1 d . . . . .
H03Y H 0.495895 -0.020945 0.411299 0.049 Uiso 1 1 calc R U . . .
C03Z C 0.8002(4) 0.6484(4) 0.2327(3) 0.0338(12) Uani 1 1 d . . . . .
C040 C 1.0307(5) 0.0623(4) 0.0809(3) 0.0411(14) Uani 1 1 d D . . . .
C041 C 0.0050(4) 0.5691(4) 0.4066(3) 0.0361(13) Uani 1 1 d D . . . .
C042 C 0.7299(5) -0.1293(4) 0.0322(3) 0.0433(15) Uani 1 1 d D . . . .
C043 C 0.5034(5) -0.0031(5) 0.2388(3) 0.0464(16) Uani 1 1 d . . . . .
C044 C 0.5759(4) -0.0716(4) 0.3347(4) 0.0478(16) Uani 1 1 d . . . . .
C045 C 0.5756(5) -0.0638(4) 0.2714(4) 0.0520(18) Uani 1 1 d . . . . .
H045 H 0.628266 -0.102497 0.248822 0.062 Uiso 1 1 calc R U . . .
C046 C 0.5024(6) 0.0095(6) 0.1700(4) 0.063(2) Uani 1 1 d . . . . .
C047 C 0.6561(5) -0.1432(4) 0.3699(4) 0.062(2) Uani 1 1 d D . . . .
F6A F 0.6920(13) -0.0864(11) 0.3454(9) 0.0650(10) Uani 0.208(6) 1 d D . P B 2
F5A F 0.6438(15) -0.1348(13) 0.4348(8) 0.0650(10) Uani 0.208(6) 1 d D . P B 2
F4A F 0.6167(15) -0.1985(13) 0.3537(10) 0.0650(10) Uani 0.208(6) 1 d D . P B 2
F2A F -0.0597(5) 0.5286(5) 0.3950(5) 0.0586(10) Uani 0.527(7) 1 d D . P E 2
F3A F 0.0068(5) 0.6333(6) 0.3589(4) 0.0586(10) Uani 0.527(7) 1 d D . P E 2
F1A F -0.0248(6) 0.6169(6) 0.4572(4) 0.0586(10) Uani 0.527(7) 1 d D . P E 2
F7A F 0.7184(10) -0.2003(7) 0.0719(5) 0.0645(12) Uani 0.426(11) 1 d D . P D 2
F8A F 0.8101(8) -0.1676(7) -0.0029(6) 0.0645(12) Uani 0.426(11) 1 d D . P D 2
F9A F 0.6526(10) -0.1020(7) -0.0039(6) 0.0645(12) Uani 0.426(11) 1 d D . P D 2
F12A F 1.0232(7) 0.0915(4) 0.0205(3) 0.0572(10) Uani 0.644(13) 1 d D . P C 2
F10A F 0.9846(6) -0.0011(5) 0.0923(4) 0.0572(10) Uani 0.644(13) 1 d D . P C 2
F11A F 1.1282(5) 0.0144(5) 0.0850(4) 0.0572(10) Uani 0.644(13) 1 d D . P C 2
O1A O 0.604(3) 0.324(2) 0.4001(10) 0.0503(14) Uani 0.117(4) 1 d D . P A 2
C1A C 0.595(2) 0.3192(19) 0.3473(9) 0.0241(11) Uani 0.117(4) 1 d D . P A 2
Tc1A Tc 0.5514(4) 0.3096(3) 0.2641(3) 0.01352(17) Uani 0.117(4) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C3 2.026(5) . ?
Tc C2 2.019(5) . ?
Tc C5 2.026(5) . ?
Tc C4 2.010(5) . ?
Tc C1 1.975(6) . ?
F002 C039 1.330(6) . ?
F003 C01W 1.358(5) . ?
F004 C035 1.360(5) . ?
F005 C03R 1.323(7) . ?
F006 C039 1.347(6) . ?
F007 C038 1.335(6) . ?
F008 C01S 1.330(6) . ?
F009 C02Y 1.340(6) . ?
F00A C03S 1.338(6) . ?
F00B C038 1.340(6) . ?
F00C C03R 1.349(7) . ?
F00C O1A 1.47(4) . ?
F00D C02Y 1.343(6) . ?
F00E C02S 1.330(6) . ?
F00F C03V 1.338(6) . ?
F00G C03E 1.330(6) . ?
F00H C03C 1.359(5) . ?
F00I C03V 1.341(6) . ?
F00J C01S 1.331(6) . ?
F00K C038 1.347(6) . ?
F00L C03T 1.357(5) . ?
F00M C03S 1.327(6) . ?
F00N C02S 1.330(6) . ?
F00O C02S 1.325(6) . ?
F00P C03H 1.333(6) . ?
F00Q C039 1.353(6) . ?
F00R C03S 1.346(6) . ?
F00S C02Y 1.337(6) . ?
F00T C01S 1.319(6) . ?
F00U C03H 1.329(7) . ?
F00V C03V 1.350(6) . ?
F00W C03R 1.332(6) . ?
F00X C03H 1.332(6) . ?
N4 C4 1.172(6) . ?
N4 C01J 1.390(6) . ?
F00Z C03Z 1.343(6) . ?
N3 C3 1.171(6) . ?
N3 C01D 1.394(5) . ?
N2 C2 1.156(6) . ?
N2 C02G 1.408(5) . ?
F012 C03E 1.287(7) . ?
F013 C03Z 1.341(7) . ?
N5 C5 1.164(6) . ?
N5 C01N 1.400(5) . ?
F5 C047 1.316(8) . ?
F11 C040 1.351(12) . ?
F017 C03Z 1.306(7) . ?
C3 Tc1A 2.040(7) . ?
F019 C03E 1.367(7) . ?
C2 Tc1A 2.001(7) . ?
F01B C046 1.350(10) . ?
C01C H01C 0.9500 . ?
C01C C01I 1.393(6) . ?
C01C C01Q 1.390(6) . ?
C01D C02A 1.409(6) . ?
C01D C02M 1.415(6) . ?
C5 Tc1A 2.046(7) . ?
C01F C01H 1.494(6) . ?
C01F C01T 1.404(6) . ?
C01F C02T 1.390(7) . ?
C4 Tc1A 1.998(7) . ?
C01H C01X 1.398(6) . ?
C01H C02G 1.403(6) . ?
C01I C030 1.375(7) . ?
C01I C03S 1.496(6) . ?
C01J C023 1.408(6) . ?
C01J C027 1.406(6) . ?
C01K C025 1.389(7) . ?
C01K C02Y 1.495(7) . ?
C01K C03G 1.393(7) . ?
O1 C1 1.144(7) . ?
F01M C046 1.339(8) . ?
C01N C01V 1.405(6) . ?
C01N C02U 1.410(6) . ?
F9 C042 1.319(9) . ?
C01P H01P 0.9500 . ?
C01P C02L 1.385(7) . ?
C01P C02P 1.385(7) . ?
C01Q C02F 1.494(6) . ?
C01Q C02K 1.397(6) . ?
F01R C046 1.346(9) . ?
C01S C02Q 1.521(6) . ?
C01T H01T 0.9500 . ?
C01T C03D 1.390(6) . ?
C01U H01U 0.9500 . ?
C01U C01W 1.387(7) . ?
C01U C027 1.389(6) . ?
C01V C024 1.492(6) . ?
C01V C02R 1.398(6) . ?
C01W C01Z 1.371(7) . ?
C01X H01X 0.9500 . ?
C01X C035 1.380(7) . ?
C01Y C023 1.490(6) . ?
C01Y C028 1.403(6) . ?
C01Y C02H 1.396(6) . ?
C01Z H01Z 0.9500 . ?
C01Z C023 1.405(6) . ?
F2 C041 1.373(10) . ?
C021 C02M 1.491(6) . ?
C021 C02Z 1.395(7) . ?
C021 C034 1.394(7) . ?
C022 C027 1.511(6) . ?
C022 C02O 1.398(7) . ?
C022 C032 1.402(6) . ?
C024 C025 1.394(7) . ?
C024 C031 1.406(6) . ?
C025 H025 0.9500 . ?
F10 C040 1.358(12) . ?
C028 H028 0.9500 . ?
C028 C02Q 1.382(6) . ?
F12 C040 1.333(12) . ?
C02A C02E 1.487(6) . ?
C02A C03J 1.399(6) . ?
C02B H02B 0.9500 . ?
C02B C02E 1.405(6) . ?
C02B C02L 1.394(7) . ?
C02C H02C 0.9500 . ?
C02C C02F 1.394(6) . ?
C02C C035 1.373(7) . ?
F1 C041 1.323(10) . ?
C02E C02V 1.391(7) . ?
C02F C02G 1.414(6) . ?
C02H H02H 0.9500 . ?
C02H C02X 1.396(6) . ?
C02I C02K 1.396(6) . ?
C02I C030 1.377(6) . ?
C02I C03E 1.488(7) . ?
F7 C042 1.321(10) . ?
C02K H02K 0.9500 . ?
C02L C039 1.502(7) . ?
C02M C02N 1.400(6) . ?
C02N H02N 0.9500 . ?
C02N C03T 1.374(7) . ?
C02O H02O 0.9500 . ?
C02O C037 1.391(7) . ?
C02P C02V 1.396(7) . ?
C02P C038 1.498(7) . ?
C02Q C033 1.387(7) . ?
C02R H02R 0.9500 . ?
C02R C03C 1.367(7) . ?
C02S C03D 1.505(6) . ?
C02T H02T 0.9500 . ?
C02T C03M 1.397(7) . ?
C02U C02W 1.495(7) . ?
C02U C03K 1.391(6) . ?
C02V H02V 0.9500 . ?
C02W C03X 1.375(8) . ?
C02W C03Y 1.405(9) . ?
C02X C033 1.399(6) . ?
C02X C03V 1.500(7) . ?
C02Z H02Z 0.9500 . ?
C02Z C03A 1.389(7) . ?
C030 H030 0.9500 . ?
C031 H031 0.9500 . ?
C031 C036 1.385(7) . ?
C032 H032 0.9500 . ?
C032 C03L 1.388(7) . ?
C033 H033 0.9500 . ?
C034 H034 0.9500 . ?
C034 C03B 1.398(7) . ?
C036 C03G 1.387(7) . ?
C036 C041 1.502(7) . ?
C037 C03Q 1.392(7) . ?
C037 C03Z 1.498(7) . ?
C03A C03F 1.393(7) . ?
C03A C040 1.503(8) . ?
C03B C03F 1.382(7) . ?
C03B C03H 1.523(7) . ?
C03C C03K 1.375(7) . ?
C03D C03N 1.381(7) . ?
C03F H03F 0.9500 . ?
C03G H03G 0.9500 . ?
F8 C042 1.365(10) . ?
C03J H03J 0.9500 . ?
C03J C03T 1.380(7) . ?
C03K H03K 0.9500 . ?
C03L C03Q 1.389(8) . ?
C03L C03R 1.509(7) . ?
C03M C03N 1.391(7) . ?
C03M C042 1.511(7) . ?
C03N H03N 0.9500 . ?
F4 C047 1.356(8) . ?
C03Q H03Q 0.9500 . ?
F6 C047 1.284(9) . ?
F3 C041 1.329(10) . ?
C03X H03X 0.9500 . ?
C03X C043 1.468(9) . ?
C03Y H03Y 0.9500 . ?
C03Y C044 1.395(8) . ?
C040 F12A 1.333(9) . ?
C040 F10A 1.317(9) . ?
C040 F11A 1.383(9) . ?
C041 F2A 1.302(9) . ?
C041 F3A 1.357(9) . ?
C041 F1A 1.344(10) . ?
C042 F7A 1.357(11) . ?
C042 F8A 1.345(12) . ?
C042 F9A 1.339(11) . ?
C043 C045 1.358(10) . ?
C043 C046 1.474(11) . ?
C044 C045 1.355(11) . ?
C044 C047 1.526(10) . ?
C044 F6A 1.642(18) . ?
C044 F4A 1.87(2) . ?
C045 H045 0.9500 . ?
C047 F6A 1.197(16) . ?
C047 F5A 1.409(17) . ?
C047 F4A 1.225(16) . ?
O1A C1A 1.161(18) . ?
C1A Tc1A 1.966(15) . ?

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
C3 Tc C5 171.8(2) . . ?
C2 Tc C3 87.00(18) . . ?
C2 Tc C5 93.45(18) . . ?
C4 Tc C3 86.40(17) . . ?
C4 Tc C2 162.72(19) . . ?
C4 Tc C5 90.86(17) . . ?
C1 Tc C3 97.3(2) . . ?
C1 Tc C2 97.1(2) . . ?
C1 Tc C5 90.8(2) . . ?
C1 Tc C4 99.6(2) . . ?
C03R F00C O1A 135.2(10) . . ?
C4 N4 C01J 165.5(4) . . ?
C3 N3 C01D 165.5(4) . . ?
C2 N2 C02G 174.4(4) . . ?
C5 N5 C01N 168.6(4) . . ?
N3 C3 Tc 178.7(4) . . ?
N3 C3 Tc1A 168.4(5) . . ?
N2 C2 Tc 173.3(4) . . ?
N2 C2 Tc1A 163.3(4) . . ?
C01I C01C H01C 119.5 . . ?
C01Q C01C H01C 119.5 . . ?
C01Q C01C C01I 121.1(4) . . ?
N3 C01D C02A 119.4(4) . . ?
N3 C01D C02M 119.3(4) . . ?
C02A C01D C02M 121.3(4) . . ?
N5 C5 Tc 178.8(4) . . ?
N5 C5 Tc1A 167.7(4) . . ?
C01T C01F C01H 121.4(4) . . ?
C02T C01F C01H 119.0(4) . . ?
C02T C01F C01T 119.4(4) . . ?
N4 C4 Tc 175.1(4) . . ?
N4 C4 Tc1A 162.7(4) . . ?
C01X C01H C01F 118.3(4) . . ?
C01X C01H C02G 118.2(4) . . ?
C02G C01H C01F 123.5(4) . . ?
C01C C01I C03S 118.9(4) . . ?
C030 C01I C01C 120.5(4) . . ?
C030 C01I C03S 120.5(4) . . ?
N4 C01J C023 119.1(4) . . ?
N4 C01J C027 119.2(4) . . ?
C027 C01J C023 121.5(4) . . ?
C025 C01K C02Y 117.9(4) . . ?
C025 C01K C03G 121.1(4) . . ?
C03G C01K C02Y 120.9(4) . . ?
N5 C01N C01V 120.6(4) . . ?
N5 C01N C02U 118.1(4) . . ?
C01V C01N C02U 121.3(4) . . ?
C02L C01P H01P 120.2 . . ?
C02L C01P C02P 119.6(4) . . ?
C02P C01P H01P 120.2 . . ?
C01C C01Q C02F 118.9(4) . . ?
C01C C01Q C02K 118.3(4) . . ?
C02K C01Q C02F 122.7(4) . . ?
F008 C01S F00J 105.9(4) . . ?
F008 C01S C02Q 112.1(4) . . ?
F00J C01S C02Q 111.0(4) . . ?
F00T C01S F008 108.0(4) . . ?
F00T C01S F00J 107.4(4) . . ?
F00T C01S C02Q 112.1(4) . . ?
C01F C01T H01T 120.3 . . ?
C03D C01T C01F 119.5(4) . . ?
C03D C01T H01T 120.3 . . ?
C01W C01U H01U 120.5 . . ?
C01W C01U C027 118.9(4) . . ?
C027 C01U H01U 120.5 . . ?
C01N C01V C024 122.7(4) . . ?
C02R C01V C01N 118.3(4) . . ?
C02R C01V C024 118.9(4) . . ?
F003 C01W C01U 118.5(4) . . ?
F003 C01W C01Z 118.4(4) . . ?
C01Z C01W C01U 123.1(4) . . ?
C01H C01X H01X 120.5 . . ?
C035 C01X C01H 119.1(4) . . ?
C035 C01X H01X 120.4 . . ?
C028 C01Y C023 118.1(4) . . ?
C02H C01Y C023 123.1(4) . . ?
C02H C01Y C028 118.8(4) . . ?
C01W C01Z H01Z 120.4 . . ?
C01W C01Z C023 119.2(4) . . ?
C023 C01Z H01Z 120.4 . . ?
C02Z C021 C02M 118.7(4) . . ?
C034 C021 C02M 121.6(4) . . ?
C034 C021 C02Z 119.4(4) . . ?
C02O C022 C027 117.7(4) . . ?
C02O C022 C032 119.8(4) . . ?
C032 C022 C027 122.5(4) . . ?
C01J C023 C01Y 122.6(4) . . ?
C01Z C023 C01J 118.2(4) . . ?
C01Z C023 C01Y 119.1(4) . . ?
C025 C024 C01V 120.5(4) . . ?
C025 C024 C031 119.0(4) . . ?
C031 C024 C01V 120.2(4) . . ?
C01K C025 C024 120.1(4) . . ?
C01K C025 H025 120.0 . . ?
C024 C025 H025 120.0 . . ?
C01J C027 C022 122.4(4) . . ?
C01U C027 C01J 118.9(4) . . ?
C01U C027 C022 118.6(4) . . ?
C01Y C028 H028 119.6 . . ?
C02Q C028 C01Y 120.8(4) . . ?
C02Q C028 H028 119.6 . . ?
C01D C02A C02E 123.4(4) . . ?
C03J C02A C01D 118.8(4) . . ?
C03J C02A C02E 117.8(4) . . ?
C02E C02B H02B 120.1 . . ?
C02L C02B H02B 120.1 . . ?
C02L C02B C02E 119.8(4) . . ?
C02F C02C H02C 120.4 . . ?
C035 C02C H02C 120.4 . . ?
C035 C02C C02F 119.3(4) . . ?
C02B C02E C02A 121.0(4) . . ?
C02V C02E C02A 120.0(4) . . ?
C02V C02E C02B 118.7(4) . . ?
C02C C02F C01Q 118.5(4) . . ?
C02C C02F C02G 118.1(4) . . ?
C02G C02F C01Q 123.4(4) . . ?
N2 C02G C02F 118.8(4) . . ?
C01H C02G N2 119.1(4) . . ?
C01H C02G C02F 122.0(4) . . ?
C01Y C02H H02H 120.1 . . ?
C02X C02H C01Y 119.8(4) . . ?
C02X C02H H02H 120.1 . . ?
C02K C02I C03E 120.5(4) . . ?
C030 C02I C02K 121.7(4) . . ?
C030 C02I C03E 117.8(4) . . ?
C01Q C02K H02K 120.2 . . ?
C02I C02K C01Q 119.6(4) . . ?
C02I C02K H02K 120.2 . . ?
C01P C02L C02B 120.9(4) . . ?
C01P C02L C039 118.3(4) . . ?
C02B C02L C039 120.8(4) . . ?
C01D C02M C021 123.7(4) . . ?
C02N C02M C01D 118.4(4) . . ?
C02N C02M C021 117.9(4) . . ?
C02M C02N H02N 120.4 . . ?
C03T C02N C02M 119.3(4) . . ?
C03T C02N H02N 120.4 . . ?
C022 C02O H02O 120.2 . . ?
C037 C02O C022 119.5(4) . . ?
C037 C02O H02O 120.2 . . ?
C01P C02P C02V 119.9(4) . . ?
C01P C02P C038 120.7(4) . . ?
C02V C02P C038 119.3(4) . . ?
C028 C02Q C01S 121.0(4) . . ?
C028 C02Q C033 121.0(4) . . ?
C033 C02Q C01S 117.9(4) . . ?
C01V C02R H02R 120.4 . . ?
C03C C02R C01V 119.2(5) . . ?
C03C C02R H02R 120.4 . . ?
F00E C02S F00N 106.1(4) . . ?
F00E C02S C03D 112.4(4) . . ?
F00N C02S C03D 113.3(4) . . ?
F00O C02S F00E 105.9(4) . . ?
F00O C02S F00N 106.9(5) . . ?
F00O C02S C03D 111.8(4) . . ?
C01F C02T H02T 119.9 . . ?
C01F C02T C03M 120.1(4) . . ?
C03M C02T H02T 119.9 . . ?
C01N C02U C02W 122.1(4) . . ?
C03K C02U C01N 118.9(4) . . ?
C03K C02U C02W 119.0(4) . . ?
C02E C02V C02P 121.0(4) . . ?
C02E C02V H02V 119.5 . . ?
C02P C02V H02V 119.5 . . ?
C03X C02W C02U 122.6(5) . . ?
C03X C02W C03Y 118.3(5) . . ?
C03Y C02W C02U 119.2(5) . . ?
C02H C02X C033 121.2(4) . . ?
C02H C02X C03V 121.1(4) . . ?
C033 C02X C03V 117.8(4) . . ?
F009 C02Y F00D 107.0(4) . . ?
F009 C02Y C01K 113.4(4) . . ?
F00D C02Y C01K 111.6(4) . . ?
F00S C02Y F009 106.6(4) . . ?
F00S C02Y F00D 105.7(4) . . ?
F00S C02Y C01K 112.0(4) . . ?
C021 C02Z H02Z 119.8 . . ?
C03A C02Z C021 120.4(5) . . ?
C03A C02Z H02Z 119.8 . . ?
C01I C030 C02I 118.8(4) . . ?
C01I C030 H030 120.6 . . ?
C02I C030 H030 120.6 . . ?
C024 C031 H031 120.0 . . ?
C036 C031 C024 120.0(4) . . ?
C036 C031 H031 120.0 . . ?
C022 C032 H032 120.3 . . ?
C03L C032 C022 119.5(5) . . ?
C03L C032 H032 120.3 . . ?
C02Q C033 C02X 118.4(4) . . ?
C02Q C033 H033 120.8 . . ?
C02X C033 H033 120.8 . . ?
C021 C034 H034 120.3 . . ?
C021 C034 C03B 119.4(4) . . ?
C03B C034 H034 120.3 . . ?
F004 C035 C01X 117.9(4) . . ?
F004 C035 C02C 118.8(4) . . ?
C02C C035 C01X 123.3(4) . . ?
C031 C036 C03G 121.1(4) . . ?
C031 C036 C041 120.1(5) . . ?
C03G C036 C041 118.8(5) . . ?
C02O C037 C03Q 121.1(5) . . ?
C02O C037 C03Z 120.5(5) . . ?
C03Q C037 C03Z 118.4(5) . . ?
F007 C038 F00B 106.7(4) . . ?
F007 C038 F00K 106.4(4) . . ?
F007 C038 C02P 112.1(4) . . ?
F00B C038 F00K 105.8(4) . . ?
F00B C038 C02P 112.4(4) . . ?
F00K C038 C02P 112.9(4) . . ?
F002 C039 F006 107.2(4) . . ?
F002 C039 F00Q 107.2(4) . . ?
F002 C039 C02L 113.2(4) . . ?
F006 C039 F00Q 105.9(4) . . ?
F006 C039 C02L 112.0(4) . . ?
F00Q C039 C02L 110.9(4) . . ?
C02Z C03A C03F 120.7(5) . . ?
C02Z C03A C040 120.9(5) . . ?
C03F C03A C040 118.4(5) . . ?
C034 C03B C03H 120.2(5) . . ?
C03F C03B C034 121.6(5) . . ?
C03F C03B C03H 117.9(5) . . ?
F00H C03C C02R 118.7(5) . . ?
F00H C03C C03K 117.6(4) . . ?
C02R C03C C03K 123.7(4) . . ?
C01T C03D C02S 120.5(4) . . ?
C03N C03D C01T 121.4(4) . . ?
C03N C03D C02S 118.2(4) . . ?
F00G C03E F019 103.5(5) . . ?
F00G C03E C02I 113.0(4) . . ?
F012 C03E F00G 108.3(5) . . ?
F012 C03E F019 104.0(5) . . ?
F012 C03E C02I 115.3(5) . . ?
F019 C03E C02I 111.6(5) . . ?
C03A C03F H03F 120.7 . . ?
C03B C03F C03A 118.6(5) . . ?
C03B C03F H03F 120.7 . . ?
C01K C03G H03G 120.7 . . ?
C036 C03G C01K 118.7(4) . . ?
C036 C03G H03G 120.7 . . ?
F00P C03H C03B 111.8(5) . . ?
F00U C03H F00P 106.9(4) . . ?
F00U C03H F00X 106.7(5) . . ?
F00U C03H C03B 113.1(4) . . ?
F00X C03H F00P 106.6(4) . . ?
F00X C03H C03B 111.4(4) . . ?
C02A C03J H03J 120.5 . . ?
C03T C03J C02A 119.0(4) . . ?
C03T C03J H03J 120.5 . . ?
C02U C03K H03K 120.7 . . ?
C03C C03K C02U 118.6(4) . . ?
C03C C03K H03K 120.7 . . ?
C032 C03L C03Q 121.3(5) . . ?
C032 C03L C03R 120.3(5) . . ?
C03Q C03L C03R 118.5(5) . . ?
C02T C03M C042 118.9(4) . . ?
C03N C03M C02T 120.4(5) . . ?
C03N C03M C042 120.7(4) . . ?
C03D C03N C03M 119.2(4) . . ?
C03D C03N H03N 120.4 . . ?
C03M C03N H03N 120.4 . . ?
O1 C1 Tc 176.2(5) . . ?
C037 C03Q H03Q 120.6 . . ?
C03L C03Q C037 118.8(5) . . ?
C03L C03Q H03Q 120.6 . . ?
F005 C03R F00C 106.2(5) . . ?
F005 C03R F00W 106.7(4) . . ?
F005 C03R C03L 112.7(5) . . ?
F00C C03R C03L 112.9(4) . . ?
F00W C03R F00C 106.3(5) . . ?
F00W C03R C03L 111.5(5) . . ?
F00A C03S F00R 106.2(4) . . ?
F00A C03S C01I 111.4(4) . . ?
F00M C03S F00A 106.5(4) . . ?
F00M C03S F00R 106.6(4) . . ?
F00M C03S C01I 113.1(4) . . ?
F00R C03S C01I 112.6(4) . . ?
F00L C03T C02N 118.8(5) . . ?
F00L C03T C03J 117.9(5) . . ?
C02N C03T C03J 123.2(4) . . ?
F00F C03V F00I 107.1(5) . . ?
F00F C03V F00V 105.9(4) . . ?
F00F C03V C02X 112.4(4) . . ?
F00I C03V F00V 106.2(4) . . ?
F00I C03V C02X 112.7(4) . . ?
F00V C03V C02X 112.1(5) . . ?
C02W C03X H03X 120.8 . . ?
C02W C03X C043 118.5(6) . . ?
C043 C03X H03X 120.8 . . ?
C02W C03Y H03Y 118.4 . . ?
C044 C03Y C02W 123.2(7) . . ?
C044 C03Y H03Y 118.4 . . ?
F00Z C03Z C037 112.7(4) . . ?
F013 C03Z F00Z 104.9(5) . . ?
F013 C03Z C037 111.9(5) . . ?
F017 C03Z F00Z 108.0(5) . . ?
F017 C03Z F013 105.5(5) . . ?
F017 C03Z C037 113.4(5) . . ?
F11 C040 F10 107.9(8) . . ?
F11 C040 C03A 109.1(8) . . ?
F10 C040 C03A 109.4(7) . . ?
F12 C040 F11 110.0(8) . . ?
F12 C040 F10 110.5(8) . . ?
F12 C040 C03A 109.9(8) . . ?
F12A C040 C03A 114.2(5) . . ?
F12A C040 F11A 103.1(6) . . ?
F10A C040 C03A 114.1(6) . . ?
F10A C040 F12A 108.4(6) . . ?
F10A C040 F11A 104.2(6) . . ?
F11A C040 C03A 111.8(6) . . ?
F2 C041 C036 111.4(5) . . ?
F1 C041 F2 103.5(7) . . ?
F1 C041 C036 116.4(6) . . ?
F1 C041 F3 106.9(6) . . ?
F3 C041 F2 105.0(6) . . ?
F3 C041 C036 112.7(6) . . ?
F2A C041 C036 115.1(5) . . ?
F2A C041 F3A 107.7(6) . . ?
F2A C041 F1A 109.5(7) . . ?
F3A C041 C036 109.8(5) . . ?
F1A C041 C036 109.3(6) . . ?
F1A C041 F3A 104.9(6) . . ?
F9 C042 F7 109.8(7) . . ?
F9 C042 F8 105.2(6) . . ?
F9 C042 C03M 114.1(5) . . ?
F7 C042 F8 103.9(6) . . ?
F7 C042 C03M 112.5(6) . . ?
F8 C042 C03M 110.7(6) . . ?
F7A C042 C03M 113.0(6) . . ?
F8A C042 C03M 113.2(7) . . ?
F8A C042 F7A 103.6(7) . . ?
F9A C042 C03M 109.8(6) . . ?
F9A C042 F7A 107.7(7) . . ?
F9A C042 F8A 109.4(7) . . ?
C03X C043 C046 116.1(7) . . ?
C045 C043 C03X 119.4(6) . . ?
C045 C043 C046 124.4(7) . . ?
C03Y C044 C047 120.7(7) . . ?
C03Y C044 F6A 126.3(9) . . ?
C03Y C044 F4A 121.8(8) . . ?
C045 C044 C03Y 117.6(7) . . ?
C045 C044 C047 121.6(6) . . ?
C045 C044 F6A 100.6(8) . . ?
C045 C044 F4A 103.1(8) . . ?
C047 C044 F6A 44.2(6) . . ?
C047 C044 F4A 40.8(6) . . ?
F6A C044 F4A 79.8(9) . . ?
C043 C045 H045 118.5 . . ?
C044 C045 C043 122.9(7) . . ?
C044 C045 H045 118.5 . . ?
F01B C046 C043 112.5(6) . . ?
F01M C046 F01B 107.4(8) . . ?
F01M C046 F01R 105.0(6) . . ?
F01M C046 C043 112.8(6) . . ?
F01R C046 F01B 108.2(6) . . ?
F01R C046 C043 110.5(7) . . ?
F5 C047 F4 105.2(5) . . ?
F5 C047 C044 112.5(6) . . ?
F4 C047 C044 109.9(7) . . ?
F6 C047 F5 113.8(7) . . ?
F6 C047 F4 103.5(6) . . ?
F6 C047 C044 111.3(5) . . ?
F6A C047 C044 73.0(10) . . ?
F6A C047 F5A 110.1(10) . . ?
F6A C047 F4A 137.5(13) . . ?
F5A C047 C044 111.2(9) . . ?
F4A C047 C044 84.8(11) . . ?
F4A C047 F5A 111.6(10) . . ?
C047 F6A C044 62.8(9) . . ?
C047 F4A C044 54.4(8) . . ?
C1A O1A F00C 107(3) . . ?
O1A C1A Tc1A 167(3) . . ?
C3 Tc1A C5 163.2(5) . . ?
C2 Tc1A C3 87.1(3) . . ?
C2 Tc1A C5 93.4(3) . . ?
C4 Tc1A C3 86.4(3) . . ?
C4 Tc1A C2 169.8(4) . . ?
C4 Tc1A C5 90.6(3) . . ?
C1A Tc1A C3 106.5(9) . . ?
C1A Tc1A C2 93.3(9) . . ?
C1A Tc1A C5 90.2(9) . . ?
C1A Tc1A C4 96.1(9) . . ?

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
F003 C01W C01Z C023 -179.9(4) . . . . ?
F008 C01S C02Q C028 -3.9(7) . . . . ?
F008 C01S C02Q C033 178.8(4) . . . . ?
F00C O1A C1A Tc1A -170(11) . . . . ?
F00E C02S C03D C01T -116.2(5) . . . . ?
F00E C02S C03D C03N 65.0(6) . . . . ?
F00H C03C C03K C02U -179.8(5) . . . . ?
F00J C01S C02Q C028 -122.2(5) . . . . ?
F00J C01S C02Q C033 60.6(6) . . . . ?
F00N C02S C03D C01T 4.0(7) . . . . ?
F00N C02S C03D C03N -174.7(5) . . . . ?
F00O C02S C03D C01T 124.9(5) . . . . ?
F00O C02S C03D C03N -53.9(7) . . . . ?
F00T C01S C02Q C028 117.7(5) . . . . ?
F00T C01S C02Q C033 -59.5(6) . . . . ?
N4 C01J C023 C01Y -6.4(6) . . . . ?
N4 C01J C023 C01Z 179.0(4) . . . . ?
N4 C01J C027 C01U -179.3(4) . . . . ?
N4 C01J C027 C022 3.7(6) . . . . ?
N3 C01D C02A C02E -6.8(7) . . . . ?
N3 C01D C02A C03J 176.5(4) . . . . ?
N3 C01D C02M C021 4.9(7) . . . . ?
N3 C01D C02M C02N -177.0(4) . . . . ?
N5 C01N C01V C024 -2.2(7) . . . . ?
N5 C01N C01V C02R -178.6(4) . . . . ?
N5 C01N C02U C02W -0.4(7) . . . . ?
N5 C01N C02U C03K 177.8(4) . . . . ?
C3 N3 C01D C02A 16(2) . . . . ?
C3 N3 C01D C02M -163.5(17) . . . . ?
C01C C01I C030 C02I -0.5(6) . . . . ?
C01C C01I C03S F00A -66.2(6) . . . . ?
C01C C01I C03S F00M 53.7(6) . . . . ?
C01C C01I C03S F00R 174.6(4) . . . . ?
C01C C01Q C02F C02C 45.1(6) . . . . ?
C01C C01Q C02F C02G -134.2(4) . . . . ?
C01C C01Q C02K C02I -1.2(7) . . . . ?
C01D N3 C3 Tc1A -120(2) . . . . ?
C01D C02A C02E C02B -51.5(6) . . . . ?
C01D C02A C02E C02V 134.2(5) . . . . ?
C01D C02A C03J C03T 1.3(7) . . . . ?
C01D C02M C02N C03T -0.3(7) . . . . ?
C5 N5 C01N C01V 169(2) . . . . ?
C5 N5 C01N C02U -10(2) . . . . ?
C01F C01H C01X C035 -179.6(4) . . . . ?
C01F C01H C02G N2 1.9(7) . . . . ?
C01F C01H C02G C02F -179.3(4) . . . . ?
C01F C01T C03D C02S -178.9(5) . . . . ?
C01F C01T C03D C03N -0.2(8) . . . . ?
C01F C02T C03M C03N 0.6(8) . . . . ?
C01F C02T C03M C042 -180.0(5) . . . . ?
C4 N4 C01J C023 -134.8(16) . . . . ?
C4 N4 C01J C027 48.7(19) . . . . ?
C01H C01F C01T C03D 176.8(4) . . . . ?
C01H C01F C02T C03M -177.1(5) . . . . ?
C01H C01X C035 F004 179.4(4) . . . . ?
C01H C01X C035 C02C -1.4(8) . . . . ?
C01I C01C C01Q C02F -175.8(4) . . . . ?
C01I C01C C01Q C02K 0.9(6) . . . . ?
C01J N4 C4 Tc1A -12(3) . . . . ?
C01N N5 C5 Tc1A -102(3) . . . . ?
C01N C01V C024 C025 -53.3(7) . . . . ?
C01N C01V C024 C031 131.7(5) . . . . ?
C01N C01V C02R C03C 0.7(7) . . . . ?
C01N C02U C02W C03X -64.3(7) . . . . ?
C01N C02U C02W C03Y 116.9(5) . . . . ?
C01N C02U C03K C03C 0.9(7) . . . . ?
C01P C02L C039 F002 160.6(4) . . . . ?
C01P C02L C039 F006 -78.1(5) . . . . ?
C01P C02L C039 F00Q 40.0(6) . . . . ?
C01P C02P C02V C02E -1.2(7) . . . . ?
C01P C02P C038 F007 -103.2(5) . . . . ?
C01P C02P C038 F00B 136.6(5) . . . . ?
C01P C02P C038 F00K 17.0(6) . . . . ?
C01Q C01C C01I C030 -0.1(6) . . . . ?
C01Q C01C C01I C03S 177.5(4) . . . . ?
C01Q C02F C02G N2 -2.8(6) . . . . ?
C01Q C02F C02G C01H 178.4(4) . . . . ?
C01S C02Q C033 C02X 177.8(4) . . . . ?
C01T C01F C01H C01X -133.5(5) . . . . ?
C01T C01F C01H C02G 46.0(7) . . . . ?
C01T C01F C02T C03M -0.8(7) . . . . ?
C01T C03D C03N C03M 0.0(8) . . . . ?
C01U C01W C01Z C023 0.3(7) . . . . ?
C01V C01N C02U C02W -179.3(5) . . . . ?
C01V C01N C02U C03K -1.1(7) . . . . ?
C01V C024 C025 C01K -174.3(4) . . . . ?
C01V C024 C031 C036 175.9(4) . . . . ?
C01V C02R C03C F00H 179.0(5) . . . . ?
C01V C02R C03C C03K -0.9(9) . . . . ?
C01W C01U C027 C01J -1.6(6) . . . . ?
C01W C01U C027 C022 175.5(4) . . . . ?
C01W C01Z C023 C01J 2.3(7) . . . . ?
C01W C01Z C023 C01Y -172.5(4) . . . . ?
C01X C01H C02G N2 -178.6(4) . . . . ?
C01X C01H C02G C02F 0.3(7) . . . . ?
C01Y C028 C02Q C01S -177.5(4) . . . . ?
C01Y C028 C02Q C033 -0.3(7) . . . . ?
C01Y C02H C02X C033 0.1(7) . . . . ?
C01Y C02H C02X C03V -178.7(4) . . . . ?
C021 C02M C02N C03T 177.9(5) . . . . ?
C021 C02Z C03A C03F -1.3(8) . . . . ?
C021 C02Z C03A C040 178.3(5) . . . . ?
C021 C034 C03B C03F -1.0(7) . . . . ?
C021 C034 C03B C03H 172.9(4) . . . . ?
C022 C02O C037 C03Q -1.6(7) . . . . ?
C022 C02O C037 C03Z 177.9(5) . . . . ?
C022 C032 C03L C03Q -2.2(7) . . . . ?
C022 C032 C03L C03R 178.0(5) . . . . ?
C023 C01J C027 C01U 4.3(6) . . . . ?
C023 C01J C027 C022 -172.7(4) . . . . ?
C023 C01Y C028 C02Q 177.2(4) . . . . ?
C023 C01Y C02H C02X -177.0(4) . . . . ?
C024 C01V C02R C03C -175.9(5) . . . . ?
C024 C031 C036 C03G -1.5(8) . . . . ?
C024 C031 C036 C041 177.9(5) . . . . ?
C025 C01K C02Y F009 168.1(4) . . . . ?
C025 C01K C02Y F00D -71.0(6) . . . . ?
C025 C01K C02Y F00S 47.3(6) . . . . ?
C025 C01K C03G C036 0.9(7) . . . . ?
C025 C024 C031 C036 0.8(7) . . . . ?
C027 C01J C023 C01Y 170.0(4) . . . . ?
C027 C01J C023 C01Z -4.6(6) . . . . ?
C027 C01U C01W F003 179.5(4) . . . . ?
C027 C01U C01W C01Z -0.6(7) . . . . ?
C027 C022 C02O C037 179.6(4) . . . . ?
C027 C022 C032 C03L -177.7(4) . . . . ?
C028 C01Y C023 C01J -126.0(5) . . . . ?
C028 C01Y C023 C01Z 48.5(6) . . . . ?
C028 C01Y C02H C02X 0.1(7) . . . . ?
C028 C02Q C033 C02X 0.5(7) . . . . ?
C02A C01D C02M C021 -174.9(4) . . . . ?
C02A C01D C02M C02N 3.2(7) . . . . ?
C02A C02E C02V C02P 174.7(4) . . . . ?
C02A C03J C03T F00L -179.8(5) . . . . ?
C02A C03J C03T C02N 1.5(8) . . . . ?
C02B C02E C02V C02P 0.3(6) . . . . ?
C02B C02L C039 F002 -18.6(6) . . . . ?
C02B C02L C039 F006 102.7(5) . . . . ?
C02B C02L C039 F00Q -139.2(5) . . . . ?
C02C C02F C02G N2 178.0(4) . . . . ?
C02C C02F C02G C01H -0.9(7) . . . . ?
C02E C02A C03J C03T -175.5(4) . . . . ?
C02E C02B C02L C01P -3.2(7) . . . . ?
C02E C02B C02L C039 176.0(4) . . . . ?
C02F C01Q C02K C02I 175.5(4) . . . . ?
C02F C02C C035 F004 179.9(4) . . . . ?
C02F C02C C035 C01X 0.7(8) . . . . ?
C02G C01H C01X C035 0.8(7) . . . . ?
C02H C01Y C023 C01J 51.0(6) . . . . ?
C02H C01Y C023 C01Z -134.4(5) . . . . ?
C02H C01Y C028 C02Q 0.0(7) . . . . ?
C02H C02X C033 C02Q -0.4(7) . . . . ?
C02H C02X C03V F00F -142.4(5) . . . . ?
C02H C02X C03V F00I -21.3(7) . . . . ?
C02H C02X C03V F00V 98.5(5) . . . . ?
C02K C01Q C02F C02C -131.5(5) . . . . ?
C02K C01Q C02F C02G 49.2(6) . . . . ?
C02K C02I C030 C01I 0.3(7) . . . . ?
C02K C02I C03E F00G 143.5(5) . . . . ?
C02K C02I C03E F012 18.1(8) . . . . ?
C02K C02I C03E F019 -100.3(6) . . . . ?
C02L C01P C02P C02V -0.2(7) . . . . ?
C02L C01P C02P C038 176.9(4) . . . . ?
C02L C02B C02E C02A -172.5(4) . . . . ?
C02L C02B C02E C02V 1.8(6) . . . . ?
C02M C01D C02A C02E 173.0(4) . . . . ?
C02M C01D C02A C03J -3.7(7) . . . . ?
C02M C021 C02Z C03A 174.6(4) . . . . ?
C02M C021 C034 C03B -173.2(4) . . . . ?
C02M C02N C03T F00L 179.3(5) . . . . ?
C02M C02N C03T C03J -2.0(8) . . . . ?
C02O C022 C027 C01J 121.5(5) . . . . ?
C02O C022 C027 C01U -55.4(6) . . . . ?
C02O C022 C032 C03L 0.8(7) . . . . ?
C02O C037 C03Q C03L 0.3(7) . . . . ?
C02O C037 C03Z F00Z -18.8(7) . . . . ?
C02O C037 C03Z F013 -136.7(5) . . . . ?
C02O C037 C03Z F017 104.2(6) . . . . ?
C02P C01P C02L C02B 2.4(7) . . . . ?
C02P C01P C02L C039 -176.8(4) . . . . ?
C02R C01V C024 C025 123.1(5) . . . . ?
C02R C01V C024 C031 -51.8(6) . . . . ?
C02R C03C C03K C02U 0.1(9) . . . . ?
C02S C03D C03N C03M 178.7(5) . . . . ?
C02T C01F C01H C01X 42.7(6) . . . . ?
C02T C01F C01H C02G -137.8(5) . . . . ?
C02T C01F C01T C03D 0.6(7) . . . . ?
C02T C03M C03N C03D -0.2(8) . . . . ?
C02T C03M C042 F9 176.5(8) . . . . ?
C02T C03M C042 F7 50.6(9) . . . . ?
C02T C03M C042 F8 -65.2(8) . . . . ?
C02T C03M C042 F7A 25.1(10) . . . . ?
C02T C03M C042 F8A -92.2(8) . . . . ?
C02T C03M C042 F9A 145.2(8) . . . . ?
C02U C01N C01V C024 176.7(4) . . . . ?
C02U C01N C01V C02R 0.2(7) . . . . ?
C02U C02W C03X C043 -176.1(5) . . . . ?
C02U C02W C03Y C044 178.7(5) . . . . ?
C02V C02P C038 F007 73.9(5) . . . . ?
C02V C02P C038 F00B -46.3(6) . . . . ?
C02V C02P C038 F00K -166.0(4) . . . . ?
C02W C02U C03K C03C 179.2(5) . . . . ?
C02W C03X C043 C045 -3.7(8) . . . . ?
C02W C03X C043 C046 -179.9(5) . . . . ?
C02W C03Y C044 C045 -1.7(8) . . . . ?
C02W C03Y C044 C047 -178.4(5) . . . . ?
C02W C03Y C044 F6A 128.3(10) . . . . ?
C02W C03Y C044 F4A -130.4(9) . . . . ?
C02Y C01K C025 C024 175.6(4) . . . . ?
C02Y C01K C03G C036 -176.2(4) . . . . ?
C02Z C021 C02M C01D 105.9(5) . . . . ?
C02Z C021 C02M C02N -72.2(6) . . . . ?
C02Z C021 C034 C03B 0.1(6) . . . . ?
C02Z C03A C03F C03B 0.4(8) . . . . ?
C02Z C03A C040 F11 -128.2(9) . . . . ?
C02Z C03A C040 F10 -10.3(10) . . . . ?
C02Z C03A C040 F12 111.1(9) . . . . ?
C02Z C03A C040 F12A 19.3(9) . . . . ?
C02Z C03A C040 F10A -106.1(7) . . . . ?
C02Z C03A C040 F11A 135.9(6) . . . . ?
C030 C01I C03S F00A 111.4(5) . . . . ?
C030 C01I C03S F00M -128.7(5) . . . . ?
C030 C01I C03S F00R -7.8(6) . . . . ?
C030 C02I C02K C01Q 0.6(7) . . . . ?
C030 C02I C03E F00G -38.7(7) . . . . ?
C030 C02I C03E F012 -164.1(5) . . . . ?
C030 C02I C03E F019 77.5(6) . . . . ?
C031 C024 C025 C01K 0.7(7) . . . . ?
C031 C036 C03G C01K 0.7(7) . . . . ?
C031 C036 C041 F2 36.3(9) . . . . ?
C031 C036 C041 F1 154.5(7) . . . . ?
C031 C036 C041 F3 -81.4(8) . . . . ?
C031 C036 C041 F2A 2.7(9) . . . . ?
C031 C036 C041 F3A -119.0(7) . . . . ?
C031 C036 C041 F1A 126.4(7) . . . . ?
C032 C022 C027 C01J -59.9(6) . . . . ?
C032 C022 C027 C01U 123.1(5) . . . . ?
C032 C022 C02O C037 1.0(7) . . . . ?
C032 C03L C03Q C037 1.6(8) . . . . ?
C032 C03L C03R F005 107.4(6) . . . . ?
C032 C03L C03R F00C -13.0(7) . . . . ?
C032 C03L C03R F00W -132.6(5) . . . . ?
C033 C02X C03V F00F 38.7(6) . . . . ?
C033 C02X C03V F00I 159.8(5) . . . . ?
C033 C02X C03V F00V -80.4(6) . . . . ?
C034 C021 C02M C01D -80.7(6) . . . . ?
C034 C021 C02M C02N 101.2(5) . . . . ?
C034 C021 C02Z C03A 1.1(7) . . . . ?
C034 C03B C03F C03A 0.8(7) . . . . ?
C034 C03B C03H F00P 142.6(5) . . . . ?
C034 C03B C03H F00U 22.0(7) . . . . ?
C034 C03B C03H F00X -98.2(6) . . . . ?
C035 C02C C02F C01Q -178.9(4) . . . . ?
C035 C02C C02F C02G 0.4(7) . . . . ?
C038 C02P C02V C02E -178.3(4) . . . . ?
C03E C02I C02K C01Q 178.4(5) . . . . ?
C03E C02I C030 C01I -177.6(4) . . . . ?
C03F C03A C040 F11 51.4(10) . . . . ?
C03F C03A C040 F10 169.3(9) . . . . ?
C03F C03A C040 F12 -69.3(10) . . . . ?
C03F C03A C040 F12A -161.0(7) . . . . ?
C03F C03A C040 F10A 73.5(8) . . . . ?
C03F C03A C040 F11A -44.5(8) . . . . ?
C03F C03B C03H F00P -43.2(6) . . . . ?
C03F C03B C03H F00U -163.9(5) . . . . ?
C03F C03B C03H F00X 75.9(6) . . . . ?
C03G C01K C025 C024 -1.6(7) . . . . ?
C03G C01K C02Y F009 -14.7(7) . . . . ?
C03G C01K C02Y F00D 106.1(5) . . . . ?
C03G C01K C02Y F00S -135.5(5) . . . . ?
C03G C036 C041 F2 -144.3(7) . . . . ?
C03G C036 C041 F1 -26.0(9) . . . . ?
C03G C036 C041 F3 98.1(8) . . . . ?
C03G C036 C041 F2A -177.9(7) . . . . ?
C03G C036 C041 F3A 60.4(8) . . . . ?
C03G C036 C041 F1A -54.2(8) . . . . ?
C03H C03B C03F C03A -173.3(5) . . . . ?
C03J C02A C02E C02B 125.2(5) . . . . ?
C03J C02A C02E C02V -49.1(6) . . . . ?
C03K C02U C02W C03X 117.4(6) . . . . ?
C03K C02U C02W C03Y -61.4(6) . . . . ?
C03N C03M C042 F9 -4.2(10) . . . . ?
C03N C03M C042 F7 -130.1(7) . . . . ?
C03N C03M C042 F8 114.2(7) . . . . ?
C03N C03M C042 F7A -155.5(8) . . . . ?
C03N C03M C042 F8A 87.2(9) . . . . ?
C03N C03M C042 F9A -35.4(10) . . . . ?
C03Q C037 C03Z F00Z 160.7(5) . . . . ?
C03Q C037 C03Z F013 42.8(7) . . . . ?
C03Q C037 C03Z F017 -76.3(7) . . . . ?
C03Q C03L C03R F005 -72.4(6) . . . . ?
C03Q C03L C03R F00C 167.2(5) . . . . ?
C03Q C03L C03R F00W 47.6(7) . . . . ?
C03R F00C O1A C1A 10(4) . . . . ?
C03R C03L C03Q C037 -178.6(5) . . . . ?
C03S C01I C030 C02I -178.1(4) . . . . ?
C03V C02X C033 C02Q 178.5(4) . . . . ?
C03X C02W C03Y C044 -0.2(8) . . . . ?
C03X C043 C045 C044 1.9(9) . . . . ?
C03X C043 C046 F01B -38.4(8) . . . . ?
C03X C043 C046 F01M 83.2(8) . . . . ?
C03X C043 C046 F01R -159.5(5) . . . . ?
C03Y C02W C03X C043 2.8(7) . . . . ?
C03Y C044 C045 C043 0.7(9) . . . . ?
C03Y C044 C047 F5 89.8(7) . . . . ?
C03Y C044 C047 F4 -153.4(5) . . . . ?
C03Y C044 C047 F6 -39.3(8) . . . . ?
C03Y C044 C047 F6A -112.2(11) . . . . ?
C03Y C044 C047 F5A -6.7(11) . . . . ?
C03Y C044 C047 F4A 104.5(11) . . . . ?
C03Y C044 F6A C047 98.8(11) . . . . ?
C03Y C044 F4A C047 -101.6(10) . . . . ?
C03Z C037 C03Q C03L -179.1(5) . . . . ?
C040 C03A C03F C03B -179.2(5) . . . . ?
C041 C036 C03G C01K -178.8(5) . . . . ?
C042 C03M C03N C03D -179.6(5) . . . . ?
C045 C043 C046 F01B 145.6(7) . . . . ?
C045 C043 C046 F01M -92.8(8) . . . . ?
C045 C043 C046 F01R 24.5(9) . . . . ?
C045 C044 C047 F5 -86.9(8) . . . . ?
C045 C044 C047 F4 30.0(8) . . . . ?
C045 C044 C047 F6 144.1(6) . . . . ?
C045 C044 C047 F6A 71.2(11) . . . . ?
C045 C044 C047 F5A 176.7(10) . . . . ?
C045 C044 C047 F4A -72.2(11) . . . . ?
C045 C044 F6A C047 -124.9(8) . . . . ?
C045 C044 F4A C047 123.7(9) . . . . ?
C046 C043 C045 C044 177.8(6) . . . . ?
C047 C044 C045 C043 177.5(6) . . . . ?
F6A C044 C045 C043 -140.4(8) . . . . ?
F6A C044 C047 F5A 105.5(11) . . . . ?
F6A C044 C047 F4A -143.3(13) . . . . ?
F6A C044 F4A C047 25.0(9) . . . . ?
F6A C047 F4A C044 -57.8(19) . . . . ?
F5A C047 F6A C044 -106.9(11) . . . . ?
F5A C047 F4A C044 110.8(11) . . . . ?
F4A C044 C045 C043 137.8(8) . . . . ?
F4A C044 C047 F6A 143.3(13) . . . . ?
F4A C044 C047 F5A -111.1(11) . . . . ?
F4A C044 F6A C047 -23.3(9) . . . . ?
F4A C047 F6A C044 62(2) . . . . ?
O1A F00C C03R F005 -60(2) . . . . ?
O1A F00C C03R F00W -173(2) . . . . ?
O1A F00C C03R C03L 64(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Tctin
_database_code_depnum_ccdc_archive 'CCDC 2238712'
loop_
_audit_author_name
_audit_author_address
'Ulrich Abram'
;FU Berlin
Germany
;
_audit_update_record             
;
2023-01-30 deposited with the CCDC.	2023-03-09 downloaded from the CCDC.
;
_audit_creation_date             2022-12-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
# end Validation Reply Form
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C48 H20.5 F26 N2 O0.5 Sn0.5 Tc0.5), 2(C3.5 H4), C2 H4 O0.5'
_chemical_formula_sum            'C105 H53 F52 N4 O1.50 Sn Tc'
_chemical_formula_weight         2599.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tc Tc -1.4390 0.7593 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.727(5)
_cell_length_b                   15.583(9)
_cell_length_c                   50.04(3)
_cell_angle_alpha                94.762(7)
_cell_angle_beta                 96.185(10)
_cell_angle_gamma                94.402(12)
_cell_volume                     11336(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.78
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1021 before and 0.0742 after correction.
The Ratio of minimum to maximum transmission is 0.9312.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5136
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1169
_diffrn_reflns_av_unetI/netI     0.0887
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            355824
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.077
_diffrn_reflns_theta_min         1.885
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10.42
_diffrn_detector_type            'PHOTON 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Bruker D8 Venture Duo'
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                33993
_reflns_number_total             49591
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'APEX 3'
_computing_data_collection       'APEX 3'
_computing_data_reduction        'APEX 3'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         2.091
_refine_diff_density_min         -1.542
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2806
_refine_ls_number_reflns         49591
_refine_ls_number_restraints     4139
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.1000
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0779P)²+93.5693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2248
_refine_ls_wR_factor_ref         0.2450
_refine_special_details          ?
_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
 F1-F2 \\sim F2-F3 \\sim F3-F1
 with sigma of 0.02
 F1A-F2A \\sim F2A-F3A \\sim F3A-F1A
 with sigma of 0.02
 F4-F5 \\sim F5-F6 \\sim F6-F4
 with sigma of 0.02
 F4A-F5A \\sim F5A-F6A \\sim F6A-F4A
 with sigma of 0.02
 F7-F8 \\sim F8-F9 \\sim F9-F7
 with sigma of 0.02
 F7A-F8A \\sim F8A-F9A \\sim F9A-F7A
 with sigma of 0.02
 F10-F11 \\sim F11-F12 \\sim F12-F10
 with sigma of 0.02
 F10A-F11A \\sim F11A-F12A \\sim F12A-F10A
 with sigma of 0.02
 F13-F14 \\sim F14-F15 \\sim F15-F13
 with sigma of 0.02
 F13A-F14A \\sim F14A-F15A \\sim F15A-F13A
 with sigma of 0.02
 F19-F20 \\sim F20-F21 \\sim F21-F19
 with sigma of 0.02
 F19A-F20A \\sim F20A-F21A \\sim F21A-F19A
 with sigma of 0.02
 F16-F17 \\sim F17-F18 \\sim F18-F16
 with sigma of 0.02
 F16A-F17A \\sim F17A-F18A \\sim F18A-F16A
 with sigma of 0.02
 C07V-C087 \\sim C07Y-C31
 with sigma of 0.02
 F22-F23 \\sim F23-F24 \\sim F24-F22
 with sigma of 0.02
 F22A-F23A \\sim F23A-F24A \\sim F24A-F22A
 with sigma of 0.02
 F37-F38 \\sim F38-F39 \\sim F39-F37
 with sigma of 0.02
 F37A-F38A \\sim F38A-F39A \\sim F39A-F37A
 with sigma of 0.02
 F31-F32 \\sim F32-F33 \\sim F33-F31
 with sigma of 0.02
 F31A-F32A \\sim F32A-F33A \\sim F33A-F31A
 with sigma of 0.02
 F34-F35 \\sim F35-F36 \\sim F36-F34
 with sigma of 0.02
 F34A-F35A \\sim F35A-F36A \\sim F36A-F34A
 with sigma of 0.02
 F28-F29 \\sim F29-F30 \\sim F30-F28
 with sigma of 0.02
 F28A-F29A \\sim F29A-F30A \\sim F30A-F28A
 with sigma of 0.02
 F27-F26 \\sim F26-F42 \\sim F42-F27
 with sigma of 0.02
 C15A-F27 \\sim C15A-F26 \\sim C15A-F42
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(F1) = Uanis(F2) = Uanis(F3) = Uanis(F1A) = Uanis(F2A) = Uanis(F3A)
Uanis(F4) = Uanis(F5) = Uanis(F6) = Uanis(F4A) = Uanis(F5A) = Uanis(F6A)
Uanis(F7) = Uanis(F8) = Uanis(F9) = Uanis(F7A) = Uanis(F8A) = Uanis(F9A)
Uanis(F10) = Uanis(F11) = Uanis(F12) = Uanis(F10A) = Uanis(F11A) = Uanis(F12A)
Uanis(F13) = Uanis(F14) = Uanis(F15) = Uanis(F13A) = Uanis(F14A) = Uanis(F15A)
Uanis(F19) = Uanis(F20) = Uanis(F21) = Uanis(F19A) = Uanis(F20A) = Uanis(F21A)
Uanis(F16) = Uanis(F17) = Uanis(F18) = Uanis(F16A) = Uanis(F17A) = Uanis(F18A)
Uanis(F22) = Uanis(F23) = Uanis(F24) = Uanis(F22A) = Uanis(F23A) = Uanis(F24A)
Uanis(F37) = Uanis(F38) = Uanis(F39) = Uanis(F37A) = Uanis(F38A) = Uanis(F39A)
Uanis(F31) = Uanis(F32) = Uanis(F33) = Uanis(F31A) = Uanis(F32A) = Uanis(F33A)
Uanis(F34) = Uanis(F35) = Uanis(F36) = Uanis(F34A) = Uanis(F35A) = Uanis(F36A)
Uanis(F28) = Uanis(F29) = Uanis(F30) = Uanis(F28A) = Uanis(F29A) = Uanis(F30A)
Uanis(C12A) = Uanis(C19A) = Uanis(C13A) = Uanis(C14A) = Uanis(C16A) =
Uanis(C17A) = Uanis(C18A) = Uanis(F41) = Uanis(F25) = Uanis(F40) = Uanis(C15A)
= Uanis(F27) = Uanis(F26) = Uanis(F42)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17, C18, C19, C20, C21,
C22, C23, C24, C25, C26, C27} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C6A, C7A, C8A, C9A, C10A, C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A,
C19A, C20A, C21A, C22A, C23A, C24A, C25A, C26A, C27A}
7. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(1)
 Sof(F2)=Sof(F1)=Sof(F3)=FVAR(1)
 Sof(F5A)=Sof(F4A)=Sof(F6A)=1-FVAR(2)
 Sof(F5)=Sof(F4)=Sof(F6)=FVAR(2)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(3)
 Sof(F9)=Sof(F8)=Sof(F7)=FVAR(3)
 Sof(F10A)=Sof(F12A)=Sof(F11A)=1-FVAR(4)
 Sof(F11)=Sof(F12)=Sof(F10)=FVAR(4)
 Sof(F15A)=Sof(F13A)=Sof(F14A)=1-FVAR(5)
 Sof(F15)=Sof(F14)=Sof(F13)=FVAR(5)
 Sof(F21A)=Sof(F19A)=Sof(F20A)=1-FVAR(6)
 Sof(F21)=Sof(F19)=Sof(F20)=FVAR(6)
 Sof(F17A)=Sof(F16A)=Sof(F18A)=1-FVAR(7)
 Sof(F17)=Sof(F16)=Sof(F18)=FVAR(7)
 Sof(F22A)=Sof(F23A)=Sof(F24A)=1-FVAR(8)
 Sof(F22)=Sof(F24)=Sof(F23)=FVAR(8)
 Sof(F38A)=Sof(F39A)=Sof(F37A)=1-FVAR(9)
 Sof(F39)=Sof(F38)=Sof(F37)=FVAR(9)
 Sof(F33A)=Sof(F31A)=Sof(F32A)=1-FVAR(10)
 Sof(F32)=Sof(F31)=Sof(F33)=FVAR(10)
 Sof(F35A)=Sof(F34A)=Sof(F36A)=1-FVAR(11)
 Sof(F35)=Sof(F36)=Sof(F34)=FVAR(11)
 Sof(F28A)=Sof(F30A)=Sof(F29A)=1-FVAR(12)
 Sof(F30)=Sof(F28)=Sof(F29)=FVAR(12)
8.a Secondary CH2 refined with riding coordinates:
 C33(H33a,H33b), C36(H36a,H36b), C35(H35a,H35b), C34(H34a,H34b)
8.b Me refined with riding coordinates:
 C08E(H08a,H08b,H08c), C47(H47a,H47b,H47c)
8.c Aromatic/amide H refined with riding coordinates:
 C01M(H01M), C024(H024), C025(H025), C028(H028), C02G(H02G), C02L(H02L),
 C02R(H02R), C033(H033), C038(H038), C03B(H03B), C03L(H03L), C03M(H03M),
 C03O(H03O), C03R(H03R), C03Z(H03Z), C041(H041), C042(H042), C04I(H04I),
 C04M(H04M), C04O(H04O), C04S(H04S), C04T(H04T), C04X(H04X), C054(H054),
 C056(H056), C058(H058), C059(H059), C05B(H05B), C05C(H05C), C05J(H05J),
 C05K(H05K), C05M(H05M), C05S(H05S), C05T(H05T), C065(H065), C06A(H06A),
 C06B(H06B), C06D(H06D), C06J(H06J), C06P(H06P), C06T(H06T), C06Y(H06Y),
 C071(H071), C075(H075), C07A(H07A), C07C(H07C), C07G(H07G), C07R(H07R),
 C07S(H07S), C07U(H07U), C084(H084), C088(H088), C08G(H08G), C08H(H08H),
 C08O(H08O), C08P(H08P), C08R(H08R), C095(H095), C8(H8), C10(H10), C13(H13),
 C16(H16), C19(H19), C21(H21), C24(H24), C27(H27), C8A(H8A), C10A(H10A),
 C13A(H13A), C16A(H16A), C19A(H19A), C21A(H21A), C24A(H24A), C27A(H27A)
8.d Idealised Me refined as rotating group:
 C28(H28d,H28e,H28f), C30(H30d,H30e,H30f), C29(H29d,H29e,H29f), C29A(H29a,H29b,
 H29c), C28A(H28a,H28b,H28c), C30A(H30a,H30b,H30c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Sn Sn 0.18022(3) 0.45479(3) 0.62738(2) 0.02441(11) Uani 1 1 d . U . . .
Tc1 Tc 0.32912(3) 0.37442(3) 0.61243(2) 0.01701(11) Uani 1 1 d . U . . .
SnA Sn 0.61703(4) -0.02952(4) 0.85696(2) 0.04465(15) Uani 1 1 d . U . . .
TcA Tc 0.77171(4) 0.07944(5) 0.85535(2) 0.03805(16) Uani 1 1 d . U . . .
F005 F -0.2466(3) 0.2693(3) 0.56647(10) 0.0492(12) Uani 1 1 d . U . . .
F006 F 0.5900(3) 0.8962(2) 0.64589(10) 0.0492(12) Uani 1 1 d . U . . .
F007 F -0.1366(3) 0.2430(3) 0.59436(9) 0.0497(12) Uani 1 1 d . U . . .
F008 F -0.1426(3) 0.3160(3) 0.69688(9) 0.0472(11) Uani 1 1 d . U . . .
F009 F 0.1181(3) 0.1786(3) 0.45102(8) 0.0455(11) Uani 1 1 d . U . . .
F00A F 0.5195(3) 0.4964(3) 0.56695(10) 0.0575(14) Uani 1 1 d . U . . .
F00B F 0.6443(3) 0.4641(3) 0.55180(13) 0.0663(16) Uani 1 1 d . U . . .
F00C F 0.3001(3) 0.0794(3) 0.64791(11) 0.0512(12) Uani 1 1 d . U . . .
F35 F 0.5215(8) 0.0870(10) 0.4993(3) 0.0508(10) Uani 0.488(12) 1 d D U P A 1
F00E F -0.1668(3) 0.1624(3) 0.55751(11) 0.0557(14) Uani 1 1 d . U . . .
F00F F 0.0762(3) 0.0419(3) 0.48560(9) 0.0516(11) Uani 1 1 d . U . . .
F00G F 0.3534(4) 0.5831(4) 0.51514(10) 0.0605(13) Uani 1 1 d . U . . .
F00H F 0.2353(4) 0.5155(3) 0.52603(11) 0.0594(13) Uani 1 1 d . U . . .
F00I F 0.3858(3) -0.0202(3) 0.63893(13) 0.0671(16) Uani 1 1 d . U . . .
F00J F 0.7556(3) 0.2549(3) 0.78608(11) 0.0561(13) Uani 1 1 d . U . . .
F00K F -0.1304(3) -0.0038(3) 0.59940(11) 0.0575(14) Uani 1 1 d . U . . .
F00L F 0.6866(4) 0.5920(4) 0.73559(9) 0.0673(15) Uani 1 1 d . U . . .
N5 N 0.2327(3) 0.3441(3) 0.55169(10) 0.0190(10) Uani 1 1 d . U . . .
F32 F 0.2838(13) 0.1540(10) 0.7108(3) 0.0525(10) Uani 0.471(12) 1 d D U P B 1
F00O F 0.2125(4) 0.0121(3) 0.47719(9) 0.0580(13) Uani 1 1 d . U . . .
F00P F -0.0564(3) 0.4291(3) 0.69181(11) 0.0590(13) Uani 1 1 d . U . . .
N3 N 0.4118(4) 0.3863(3) 0.67425(10) 0.0256(11) Uani 1 1 d . U . . .
F00R F 0.6441(3) 0.3967(4) 0.76795(9) 0.0564(13) Uani 1 1 d . U . . .
F00S F 0.8446(3) 0.3599(3) 0.77574(12) 0.0609(13) Uani 1 1 d . U . . .
F00T F -0.0475(3) 0.3739(4) 0.73020(10) 0.0608(14) Uani 1 1 d . U . . .
F00U F 0.1595(4) 0.8899(3) 0.59673(12) 0.0688(16) Uani 1 1 d . U . . .
F00V F 0.5459(4) 0.5231(3) 0.52788(10) 0.0648(15) Uani 1 1 d . U . . .
F00W F 0.3899(4) 0.4314(3) 0.79403(11) 0.0619(14) Uani 1 1 d . U . . .
N4 N 0.4302(3) 0.5655(3) 0.61666(10) 0.0197(10) Uani 1 1 d . U . . .
F00Y F 0.7906(3) 0.2565(4) 0.74579(10) 0.0590(13) Uani 1 1 d . U . . .
F00Z F 0.1222(4) -0.0831(3) 0.49302(10) 0.0678(16) Uani 1 1 d . U . . .
F010 F 1.2238(3) 0.2090(4) 0.80368(11) 0.0585(13) Uani 1 1 d . U . . .
N2 N 0.1878(3) 0.2107(3) 0.61588(10) 0.0199(10) Uani 1 1 d . U . . .
F012 F 0.6919(4) 0.0006(4) 0.74597(11) 0.0685(15) Uani 1 1 d . U . . .
F013 F 0.4411(3) 0.0903(4) 0.58990(12) 0.0732(17) Uani 1 1 d . U . . .
F014 F 0.7681(4) 0.4868(4) 0.72881(9) 0.0621(14) Uani 1 1 d . U . . .
F015 F 0.8181(4) 0.6151(4) 0.72136(12) 0.0808(18) Uani 1 1 d . U . . .
F36 F 0.6351(8) 0.1368(7) 0.5291(3) 0.0508(10) Uani 0.488(12) 1 d D U P A 1
F017 F 0.3635(4) 0.0160(4) 0.67988(12) 0.0735(16) Uani 1 1 d . U . . .
F018 F 0.9372(4) -0.3860(3) 0.92282(11) 0.0672(15) Uani 1 1 d . U . . .
F019 F 0.6118(4) 0.4696(5) 0.92840(11) 0.0799(17) Uani 1 1 d . U . . .
F01A F 1.1771(3) 0.3284(4) 0.79239(12) 0.0678(15) Uani 1 1 d . U . . .
F01B F 0.7727(3) 0.1800(4) 0.65104(15) 0.0809(18) Uani 1 1 d . U . . .
F01C F 0.0071(4) 0.5891(3) 0.53943(16) 0.087(2) Uani 1 1 d . U . . .
F30 F 0.8037(9) 0.3708(9) 0.6371(3) 0.0534(11) Uani 0.449(12) 1 d D U P C 1
C01E C 0.0923(4) 0.0947(4) 0.58888(13) 0.0220(12) Uani 1 1 d . U . . .
F01F F 0.0619(4) 0.7817(4) 0.58568(16) 0.084(2) Uani 1 1 d . U . . .
O O 0.4891(4) 0.2767(4) 0.59340(14) 0.0558(16) Uani 1 1 d . U . . .
F01I F 0.1049(4) 0.8579(3) 0.55545(12) 0.0660(15) Uani 1 1 d . U . . .
F01J F 0.4636(4) 0.0424(5) 0.55027(12) 0.086(2) Uani 1 1 d . U . . .
C3 C 0.3794(4) 0.3803(4) 0.65168(13) 0.0216(12) Uani 1 1 d . U . . .
C01L C 0.4739(4) 0.6495(4) 0.62290(13) 0.0219(12) Uani 1 1 d . U . . .
C01M C 0.6306(4) 0.5261(4) 0.63590(13) 0.0246(13) Uani 1 1 d . U . . .
H01M H 0.606394 0.518624 0.617405 0.030 Uiso 1 1 calc R U . . .
C5 C 0.2695(4) 0.3627(4) 0.57350(12) 0.0190(11) Uani 1 1 d . U . . .
F01P F 0.2227(5) 0.6230(4) 0.50141(11) 0.086(2) Uani 1 1 d . U . . .
F01Q F 1.0536(5) -0.1774(4) 0.73607(13) 0.086(2) Uani 1 1 d . U . . .
C01R C 0.5539(4) 0.6620(4) 0.64161(12) 0.0220(12) Uani 1 1 d . U . . .
F28 F 0.6659(8) 0.3390(8) 0.6189(3) 0.0534(11) Uani 0.449(12) 1 d D U P C 1
F29 F 0.7507(10) 0.4378(8) 0.6042(3) 0.0534(11) Uani 0.449(12) 1 d D U P C 1
C01U C 0.1598(4) 0.0820(4) 0.56892(12) 0.0218(12) Uani 1 1 d . U . . .
C4 C 0.3920(4) 0.4957(4) 0.61348(11) 0.0171(11) Uani 1 1 d . U . . .
C01X C 0.1886(5) 0.0344(4) 0.52323(14) 0.0310(13) Uani 1 1 d . U . . .
N2A N 0.6351(4) 0.1994(4) 0.82514(12) 0.0340(13) Uani 1 1 d . U . . .
F020 F 0.9305(4) 0.3838(5) 0.83545(12) 0.0815(18) Uani 1 1 d . U . . .
F021 F 0.7530(5) 0.5157(5) 0.93911(12) 0.0867(19) Uani 1 1 d . U . . .
C022 C 0.0680(4) 0.2058(4) 0.65867(13) 0.0245(12) Uani 1 1 d . U . . .
C024 C 0.4557(5) 0.1882(4) 0.67568(14) 0.0292(14) Uani 1 1 d . U . . .
H024 H 0.400477 0.199595 0.682991 0.035 Uiso 1 1 calc R U . . .
C025 C 0.1279(5) 0.0618(4) 0.54125(13) 0.0246(12) Uani 1 1 d . U . . .
H025 H 0.065525 0.066673 0.534913 0.029 Uiso 1 1 calc R U . . .
F027 F 1.1562(4) 0.2867(5) 0.83131(11) 0.087(2) Uani 1 1 d . U . . .
C028 C 0.1453(4) 0.1982(4) 0.67597(13) 0.0281(13) Uani 1 1 d . U . . .
H028 H 0.192548 0.166172 0.669770 0.034 Uiso 1 1 calc R U . . .
C029 C 0.6048(4) 0.5912(4) 0.65257(13) 0.0251(12) Uani 1 1 d . U . . .
F31 F 0.2955(8) 0.2872(8) 0.7282(3) 0.0525(10) Uani 0.471(12) 1 d D U P B 1
C02B C 0.0487(4) 0.1544(4) 0.63220(13) 0.0229(12) Uani 1 1 d . U . . .
F02C F 0.9699(4) 0.3739(5) 0.87700(14) 0.094(2) Uani 1 1 d . U . . .
F33 F 0.2093(8) 0.1895(10) 0.7447(2) 0.0525(10) Uani 0.471(12) 1 d D U P B 1
F02F F 0.1392(5) 0.4707(4) 0.74698(17) 0.106(3) Uani 1 1 d . U . . .
C02G C 0.2828(4) 0.7668(4) 0.59439(15) 0.0285(13) Uani 1 1 d . U . . .
H02G H 0.285496 0.805123 0.610306 0.034 Uiso 1 1 calc R U . . .
F02I F 0.4138(4) -0.0424(4) 0.57707(14) 0.0797(18) Uani 1 1 d . U . . .
C02J C 0.4339(4) 0.7200(4) 0.61157(13) 0.0233(12) Uani 1 1 d . U . . .
N3A N 0.8237(4) -0.0259(4) 0.80245(13) 0.0381(14) Uani 1 1 d . U . . .
C02L C 0.2531(4) 0.0763(4) 0.57746(13) 0.0238(12) Uani 1 1 d . U . . .
H02L H 0.276591 0.090472 0.595868 0.029 Uiso 1 1 calc R U . . .
F02M F 0.6651(5) 0.5859(4) 0.91428(14) 0.0902(19) Uani 1 1 d . U . . .
C02N C 0.5328(5) 0.2491(4) 0.68118(13) 0.0274(13) Uani 1 1 d . U . . .
F02P F 0.6902(5) 0.1579(5) 0.61342(14) 0.096(2) Uani 1 1 d . U . . .
C02Q C 0.3525(4) 0.7116(4) 0.59124(13) 0.0228(12) Uani 1 1 d . U . . .
C02R C 0.6386(4) 0.6004(4) 0.68014(13) 0.0272(13) Uani 1 1 d . U . . .
H02R H 0.619586 0.644902 0.691876 0.033 Uiso 1 1 calc R U . . .
F02S F 0.6442(5) 0.0781(5) 0.71558(13) 0.095(2) Uani 1 1 d . U . . .
F02V F -0.1355(4) 0.5577(3) 0.53368(17) 0.100(2) Uani 1 1 d . U . . .
F02X F 0.3086(4) 0.2147(5) 0.86923(15) 0.105(2) Uani 1 1 d . U . . .
F02Y F 0.1123(4) 0.6032(4) 0.74642(14) 0.088(2) Uani 1 1 d . U . . .
C02Z C 0.3108(5) 0.0498(4) 0.55864(14) 0.0276(13) Uani 1 1 d . U . . .
C1 C 0.4314(4) 0.3130(4) 0.60116(14) 0.0280(13) Uani 1 1 d . U . . .
C031 C 0.2094(5) 0.7657(4) 0.57419(15) 0.0318(14) Uani 1 1 d . U . . .
C032 C 0.6933(4) 0.4702(4) 0.64620(14) 0.0283(13) Uani 1 1 d . U . . .
C033 C 0.4751(4) 0.8033(4) 0.61962(14) 0.0269(13) Uani 1 1 d . U . . .
H033 H 0.450535 0.851877 0.612144 0.032 Uiso 1 1 calc R U . . .
N5A N 0.7417(5) 0.1901(5) 0.91006(14) 0.0495(17) Uani 1 1 d . U . . .
C037 C 0.3923(5) 0.5163(4) 0.71802(14) 0.0310(14) Uani 1 1 d . U . . .
C038 C 0.3466(5) 0.6548(4) 0.56813(13) 0.0268(13) Uani 1 1 d . U . . .
H038 H 0.392013 0.615415 0.566109 0.032 Uiso 1 1 calc R U . . .
C03A C 0.3358(6) 0.6494(5) 0.70479(16) 0.0443(16) Uani 1 1 d . U . . .
C03B C 0.0008(4) 0.2577(4) 0.66819(13) 0.0268(13) Uani 1 1 d . U . . .
H03B H -0.053171 0.264850 0.656678 0.032 Uiso 1 1 calc R U . . .
F03C F 0.2046(5) 0.5618(5) 0.77756(12) 0.099(2) Uani 1 1 d . U . . .
F03D F -0.0664(6) 0.5742(3) 0.57242(13) 0.103(3) Uani 1 1 d . U . . .
C03E C 0.4597(5) 0.1122(4) 0.65977(14) 0.0298(13) Uani 1 1 d . U . . .
C2 C 0.2425(4) 0.2703(4) 0.61549(12) 0.0197(11) Uani 1 1 d . U . . .
F03G F 0.7119(4) 0.0529(3) 0.63842(19) 0.107(3) Uani 1 1 d . U . . .
C03H C 0.4631(5) 0.4519(4) 0.71914(13) 0.0292(13) Uani 1 1 d . U . . .
C03I C 0.2732(5) 0.6556(4) 0.54769(14) 0.0304(13) Uani 1 1 d . U . . .
F03J F 0.4250(5) 0.2976(5) 0.86363(15) 0.110(3) Uani 1 1 d . U . . .
C03K C 0.5321(5) 0.3247(4) 0.70120(13) 0.0280(13) Uani 1 1 d . U . . .
C03L C 0.0104(4) 0.0428(4) 0.58487(14) 0.0288(14) Uani 1 1 d . U . . .
H03L H -0.003849 0.004149 0.569012 0.035 Uiso 1 1 calc R U . . .
C03M C 0.5916(5) 0.3290(5) 0.72508(15) 0.0375(16) Uani 1 1 d . U . . .
H03M H 0.635303 0.287686 0.727573 0.045 Uiso 1 1 calc R U . . .
C03N C 0.1112(4) 0.1536(4) 0.61197(12) 0.0223(11) Uani 1 1 d . U . . .
C03O C 0.6135(5) 0.2304(5) 0.66939(15) 0.0329(15) Uani 1 1 d . U . . .
H03O H 0.667022 0.269585 0.672786 0.039 Uiso 1 1 calc R U . . .
C03P C 0.4690(5) 0.3870(4) 0.69829(13) 0.0263(13) Uani 1 1 d . U . . .
C03Q C 0.9645(5) 0.0830(5) 0.78089(15) 0.0372(15) Uani 1 1 d . U . . .
C03R C 0.2794(5) 0.0281(4) 0.53176(15) 0.0338(14) Uani 1 1 d . U . . .
H03R H 0.319863 0.009205 0.519379 0.041 Uiso 1 1 calc R U . . .
C03U C 0.1559(5) 0.2362(5) 0.70233(14) 0.0337(14) Uani 1 1 d . U . . .
F03V F 0.9565(4) 0.4980(4) 0.86242(18) 0.104(2) Uani 1 1 d . U . . .
C03W C 0.5757(5) 0.2593(5) 0.81645(14) 0.0333(14) Uani 1 1 d . U . . .
C03Z C 0.0911(5) 0.2874(5) 0.71175(14) 0.0347(15) Uani 1 1 d . U . . .
H03Z H 0.099457 0.314315 0.729685 0.042 Uiso 1 1 calc R U . . .
C040 C 0.5048(5) 0.2346(5) 0.79540(15) 0.0365(15) Uani 1 1 d . U . . .
C041 C -0.0331(4) 0.1002(4) 0.62754(15) 0.0297(14) Uani 1 1 d . U . . .
H041 H -0.075831 0.099892 0.640475 0.036 Uiso 1 1 calc R U . . .
C042 C 0.7279(5) 0.4791(4) 0.67324(14) 0.0304(14) Uani 1 1 d . U . . .
H042 H 0.770135 0.441052 0.680130 0.036 Uiso 1 1 calc R U . . .
OA O 0.9514(5) 0.1949(5) 0.85228(17) 0.077(2) Uani 1 1 d . U . . .
C044 C 0.5511(5) 0.8146(4) 0.63833(15) 0.0318(15) Uani 1 1 d . U . . .
N4A N 0.8519(5) -0.0743(5) 0.88641(14) 0.0545(19) Uani 1 1 d . U . . .
F39 F 0.3119(8) 0.7142(6) 0.6643(2) 0.0764(15) Uani 0.622(9) 1 d D U P D 1
C048 C 0.0141(5) 0.2983(5) 0.69452(14) 0.0312(14) Uani 1 1 d . U . . .
C04A C 0.6995(5) 0.5447(5) 0.69007(14) 0.0307(14) Uani 1 1 d . U . . .
F9 F 1.2133(9) 0.0421(8) 0.8761(2) 0.0883(16) Uani 0.707(16) 1 d D U P E 1
C04C C 0.7279(6) 0.4073(5) 0.62666(17) 0.0475(16) Uani 1 1 d . U . . .
C04D C 0.5424(5) 0.0439(6) 0.74698(15) 0.0404(16) Uani 1 1 d . U . . .
C080 C 1.1115(9) -0.2659(9) 0.8067(3) 0.084(2) Uani 1 1 d . U . . .
F34 F 0.6258(8) 0.1799(6) 0.4888(3) 0.0508(10) Uani 0.488(12) 1 d D U P A 1
C04H C 0.4918(5) 0.1489(5) 0.77945(14) 0.0333(14) Uani 1 1 d . U . . .
C04I C 0.5230(5) 0.4532(5) 0.74284(14) 0.0381(16) Uani 1 1 d . U . . .
H04I H 0.519713 0.495338 0.757471 0.046 Uiso 1 1 calc R U . . .
F8 F 1.2101(8) 0.0410(7) 0.8326(2) 0.0883(16) Uani 0.707(16) 1 d D U P E 1
C04K C 0.2694(6) 0.5959(5) 0.52246(15) 0.0387(15) Uani 1 1 d . U . . .
C04L C 0.1512(6) 0.0026(5) 0.49481(15) 0.0440(16) Uani 1 1 d . U . . .
C04M C 0.8905(5) 0.1335(5) 0.77553(15) 0.0384(16) Uani 1 1 d . U . . .
H04M H 0.830816 0.106158 0.769857 0.046 Uiso 1 1 calc R U . . .
C04N C 0.4073(5) 0.0365(5) 0.56879(16) 0.0389(15) Uani 1 1 d . U . . .
C04O C 0.2049(5) 0.7107(4) 0.55072(15) 0.0340(14) Uani 1 1 d . U . . .
H04O H 0.155442 0.710847 0.536868 0.041 Uiso 1 1 calc R U . . .
F21 F 0.4320(9) 0.0467(10) 0.9753(2) 0.100(2) Uani 0.640(10) 1 d D U P F 1
C28 C 0.0505(5) 0.3850(5) 0.61162(15) 0.0333(15) Uani 1 1 d . U . . .
H28D H 0.044204 0.380838 0.591850 0.050 Uiso 1 1 calc R U . . .
H28E H 0.000396 0.415695 0.618145 0.050 Uiso 1 1 calc R U . . .
H28F H 0.048092 0.326787 0.617718 0.050 Uiso 1 1 calc R U . . .
C2A C 0.6868(5) 0.1552(5) 0.83550(14) 0.0332(15) Uani 1 1 d . U . . .
C04S C 0.4065(5) 0.0993(5) 0.77698(14) 0.0371(15) Uani 1 1 d . U . . .
H04S H 0.359605 0.117738 0.787201 0.044 Uiso 1 1 calc R U . . .
C04T C 0.3980(5) 0.5868(5) 0.70271(15) 0.0380(16) Uani 1 1 d . U . . .
H04T H 0.444028 0.592122 0.690901 0.046 Uiso 1 1 calc R U . . .
F11 F 0.4698(13) -0.3162(12) 0.7701(3) 0.104(2) Uani 0.528(8) 1 d D U P G 1
C04V C -0.0499(5) 0.0474(5) 0.60374(16) 0.0353(16) Uani 1 1 d . U . . .
C04W C 0.3797(5) 0.0462(5) 0.65687(16) 0.0351(14) Uani 1 1 d . U . . .
C04X C 0.5916(5) 0.7474(4) 0.64928(15) 0.0322(15) Uani 1 1 d . U . . .
H04X H 0.644810 0.758334 0.661987 0.039 Uiso 1 1 calc R U . . .
C04Y C 0.5855(5) 0.3944(6) 0.74491(15) 0.0438(18) Uani 1 1 d . U . . .
C04Z C 0.3906(5) 0.0248(6) 0.75998(16) 0.0433(16) Uani 1 1 d . U . . .
C050 C 0.2401(6) 0.2223(6) 0.72124(16) 0.0471(15) Uani 1 1 d . U . . .
C051 C 0.8215(6) 0.4119(6) 0.86549(17) 0.0472(18) Uani 1 1 d . U . . .
C052 C 0.1338(5) 0.8229(5) 0.57847(19) 0.0458(17) Uani 1 1 d . U . . .
F053 F 0.5918(4) -0.0539(5) 0.71386(15) 0.107(3) Uani 1 1 d . U . . .
C054 C 1.0498(5) 0.1251(5) 0.78991(15) 0.0397(16) Uani 1 1 d . U . . .
H054 H 1.100210 0.091774 0.793664 0.048 Uiso 1 1 calc R U . . .
C055 C 0.5845(5) 0.3432(5) 0.82928(15) 0.0377(15) Uani 1 1 d . U . . .
C056 C 0.5602(5) 0.1197(5) 0.76453(14) 0.0385(15) Uani 1 1 d . U . . .
H056 H 0.618656 0.151183 0.766293 0.046 Uiso 1 1 calc R U . . .
C057 C 0.9509(5) -0.0125(5) 0.77477(16) 0.0409(15) Uani 1 1 d . U . . .
C058 C 0.4586(5) -0.0032(6) 0.74468(15) 0.0430(17) Uani 1 1 d . U . . .
H058 H 0.446948 -0.054525 0.732760 0.052 Uiso 1 1 calc R U . . .
C059 C 0.5384(5) 0.0946(4) 0.64798(15) 0.0310(14) Uani 1 1 d . U . . .
H059 H 0.540297 0.042594 0.636812 0.037 Uiso 1 1 calc R U . . .
C05B C 0.5206(6) 0.4016(5) 0.82218(16) 0.0422(17) Uani 1 1 d . U . . .
H05B H 0.525141 0.458232 0.831135 0.051 Uiso 1 1 calc R U . . .
C05C C 0.6389(6) 0.4198(5) 0.87509(16) 0.0458(18) Uani 1 1 d . U . . .
H05C H 0.576782 0.424128 0.878151 0.055 Uiso 1 1 calc R U . . .
C05D C 0.6133(5) 0.1544(5) 0.65288(16) 0.0347(15) Uani 1 1 d . U . . .
C05E C 0.9450(6) -0.1971(6) 0.88516(16) 0.0481(18) Uani 1 1 d . U . . .
F17 F 0.2469(7) -0.0201(8) 0.7345(2) 0.0792(15) Uani 0.573(8) 1 d D U P H 1
F5 F 1.0501(12) -0.3266(11) 0.7963(4) 0.0846(16) Uani 0.52(2) 1 d D U P I 1
C5A C 0.7503(5) 0.1462(6) 0.89001(16) 0.0409(16) Uani 1 1 d . U . . .
C3A C 0.7999(5) 0.0117(5) 0.82134(15) 0.0354(15) Uani 1 1 d . U . . .
C05J C 0.7515(6) 0.3715(6) 0.84664(16) 0.0440(17) Uani 1 1 d . U . . .
H05J H 0.766004 0.341189 0.830600 0.053 Uiso 1 1 calc R U . . .
C05K C 0.8037(6) -0.2760(5) 0.79980(17) 0.0463(18) Uani 1 1 d . U . . .
H05K H 0.864964 -0.284586 0.806363 0.056 Uiso 1 1 calc R U . . .
C05L C 0.9048(5) 0.2253(5) 0.77859(15) 0.0370(15) Uani 1 1 d . U . . .
C05M C 1.0238(6) -0.2222(6) 0.84429(17) 0.0491(19) Uani 1 1 d . U . . .
H05M H 0.996013 -0.279724 0.842442 0.059 Uiso 1 1 calc R U . . .
F38 F 0.3187(8) 0.7964(6) 0.7007(2) 0.0764(15) Uani 0.622(9) 1 d D U P D 1
C05O C 1.0638(5) 0.2142(5) 0.79362(15) 0.0364(15) Uani 1 1 d . U . . .
C05P C 1.0027(6) -0.1639(6) 0.86478(16) 0.0469(17) Uani 1 1 d . U . . .
F05Q F 0.4221(6) 0.1652(6) 0.85131(14) 0.123(3) Uani 1 1 d . U . . .
C05R C 0.7436(6) 0.5594(6) 0.71901(16) 0.0452(16) Uani 1 1 d . U . . .
C05S C 0.2657(6) 0.6389(5) 0.72064(16) 0.0457(18) Uani 1 1 d . U . . .
H05S H 0.222920 0.681331 0.721680 0.055 Uiso 1 1 calc R U . . .
C05T C 0.3216(5) 0.5068(5) 0.73433(14) 0.0340(15) Uani 1 1 d . U . . .
H05T H 0.317732 0.459006 0.744904 0.041 Uiso 1 1 calc R U . . .
F4 F 1.1869(13) -0.2997(13) 0.8167(3) 0.0846(16) Uani 0.52(2) 1 d D U P I 1
C05V C 0.7861(6) -0.2074(5) 0.78399(17) 0.0466(17) Uani 1 1 d . U . . .
C05W C 0.8737(6) -0.1542(6) 0.89614(16) 0.050(2) Uani 1 1 d . U . . .
C05X C -0.0570(5) 0.3553(5) 0.70352(15) 0.0377(15) Uani 1 1 d . U . . .
C05Y C 0.2566(6) 0.5674(5) 0.73510(15) 0.0405(16) Uani 1 1 d . U . . .
C05Z C 0.3022(7) -0.0264(8) 0.7578(3) 0.071(2) Uani 1 1 d . U . . .
C061 C 0.6597(6) 0.3754(5) 0.85131(15) 0.0392(15) Uani 1 1 d . U . . .
C062 C 0.6960(6) 0.1345(5) 0.6390(2) 0.058(2) Uani 1 1 d . U . . .
C065 C 1.0431(7) -0.0786(6) 0.86666(17) 0.0533(19) Uani 1 1 d . U . . .
H065 H 1.027529 -0.036566 0.879871 0.064 Uiso 1 1 calc R U . . .
C066 C 0.8242(5) 0.2766(6) 0.77173(18) 0.0452(16) Uani 1 1 d . U . . .
C067 C 0.7328(7) -0.3305(6) 0.80579(18) 0.0536(19) Uani 1 1 d . U . . .
C068 C 1.1079(7) -0.0555(7) 0.8485(2) 0.0616(19) Uani 1 1 d . U . . .
F37 F 0.4362(7) 0.7514(6) 0.6860(2) 0.0764(15) Uani 0.622(9) 1 d D U P D 1
C06A C 1.0087(6) -0.0530(6) 0.75905(17) 0.0498(19) Uani 1 1 d . U . . .
H06A H 1.059044 -0.020301 0.753371 0.060 Uiso 1 1 calc R U . . .
C06B C 0.4411(5) 0.2934(5) 0.78821(16) 0.0426(17) Uani 1 1 d . U . . .
H06B H 0.392310 0.277443 0.774249 0.051 Uiso 1 1 calc R U . . .
C06C C 0.8631(6) -0.1517(5) 0.77564(16) 0.0454(16) Uani 1 1 d . U . . .
C06D C 1.1286(7) -0.1145(7) 0.8290(2) 0.062(2) Uani 1 1 d . U . . .
H06D H 1.172189 -0.099357 0.817104 0.075 Uiso 1 1 calc R U . . .
C06E C 0.4507(6) 0.3750(6) 0.80182(16) 0.0446(18) Uani 1 1 d . U . . .
C06F C 0.1778(7) 0.5534(6) 0.75150(19) 0.058(2) Uani 1 1 d . U . . .
C4A C 0.8253(6) -0.0152(6) 0.87580(15) 0.0453(18) Uani 1 1 d . U . . .
F7 F 1.1032(7) 0.0954(6) 0.8530(3) 0.0883(16) Uani 0.707(16) 1 d D U P E 1
C30 C 0.1714(5) 0.4671(6) 0.67035(14) 0.0410(18) Uani 1 1 d . U . . .
H30D H 0.175589 0.410432 0.677321 0.062 Uiso 1 1 calc R U . . .
H30E H 0.112777 0.489027 0.673819 0.062 Uiso 1 1 calc R U . . .
H30F H 0.221878 0.507434 0.679377 0.062 Uiso 1 1 calc R U . . .
C06J C 0.6432(6) -0.3230(6) 0.79609(19) 0.054(2) Uani 1 1 d . U . . .
H06J H 0.594922 -0.361996 0.800185 0.065 Uiso 1 1 calc R U . . .
C06K C 1.1543(6) 0.2580(6) 0.80481(16) 0.0461(16) Uani 1 1 d . U . . .
C06L C 0.6167(6) 0.0162(6) 0.73081(17) 0.0495(18) Uani 1 1 d . U . . .
C06M C 0.3432(9) 0.7248(6) 0.6892(2) 0.071(2) Uani 1 1 d . U . . .
C29 C 0.1649(6) 0.5830(5) 0.6146(2) 0.052(2) Uani 1 1 d . U . . .
H29D H 0.215979 0.622906 0.623460 0.079 Uiso 1 1 calc R U . . .
H29E H 0.106924 0.602769 0.619598 0.079 Uiso 1 1 calc R U . . .
H29F H 0.164865 0.581127 0.594983 0.079 Uiso 1 1 calc R U . . .
C06P C 0.9909(5) 0.2658(5) 0.78767(15) 0.0388(16) Uani 1 1 d . U . . .
H06P H 1.000721 0.327058 0.789838 0.047 Uiso 1 1 calc R U . . .
C06Q C 0.7088(6) 0.4574(6) 0.89408(17) 0.0482(18) Uani 1 1 d . U . . .
C06R C 0.8785(5) -0.0635(5) 0.78374(15) 0.0405(15) Uani 1 1 d . U . . .
C06S C 0.6258(7) -0.2551(6) 0.7798(2) 0.061(2) Uani 1 1 d . U . . .
C06T C 0.7998(6) 0.4547(6) 0.88985(18) 0.0515(19) Uani 1 1 d . U . . .
H06T H 0.847063 0.481138 0.903054 0.062 Uiso 1 1 calc R U . . .
F16 F 0.3094(7) -0.1151(7) 0.7571(3) 0.0792(15) Uani 0.573(8) 1 d D U P H 1
C06V C 0.9947(7) -0.1397(6) 0.75147(18) 0.057(2) Uani 1 1 d . U . . .
C1A C 0.8833(6) 0.1518(6) 0.85363(17) 0.0487(18) Uani 1 1 d . U . . .
C06Y C 0.6457(7) -0.2967(6) 0.5733(2) 0.063(2) Uani 1 1 d . U . . .
H06Y H 0.647373 -0.357650 0.572532 0.075 Uiso 1 1 calc R U . . .
C06Z C 0.9184(6) 0.4158(7) 0.8601(2) 0.0567(19) Uani 1 1 d . U . . .
C070 C 0.7524(10) -0.3990(9) 0.8239(3) 0.092(3) Uani 1 1 d . U . . .
C071 C 0.9653(6) -0.2751(6) 0.89491(17) 0.0490(19) Uani 1 1 d . U . . .
H071 H 1.013365 -0.305309 0.888455 0.059 Uiso 1 1 calc R U . . .
F2 F 0.7967(11) -0.3659(9) 0.8481(3) 0.097(2) Uani 0.507(9) 1 d D U P J 1
C073 C 0.7110(7) -0.2470(7) 0.5893(2) 0.067(2) Uani 1 1 d . U . . .
C075 C 0.8464(7) -0.2690(6) 0.92461(18) 0.055(2) Uani 1 1 d . U . . .
H075 H 0.813168 -0.295685 0.937394 0.066 Uiso 1 1 calc R U . . .
F18 F 0.2513(7) -0.0102(8) 0.7778(3) 0.0792(15) Uani 0.573(8) 1 d D U P H 1
C077 C 1.0843(6) -0.1980(7) 0.82666(19) 0.0570(19) Uani 1 1 d . U . . .
C07A C 0.6691(8) -0.1863(8) 0.9308(2) 0.068(2) Uani 1 1 d . U . . .
H07A H 0.652239 -0.239567 0.920147 0.082 Uiso 1 1 calc R U . . .
C07B C 0.8260(7) -0.1869(6) 0.91600(17) 0.053(2) Uani 1 1 d . U . . .
C07C C 0.6960(6) -0.1984(5) 0.77402(18) 0.0513(19) Uani 1 1 d . U . . .
H07C H 0.682652 -0.152791 0.763145 0.062 Uiso 1 1 calc R U . . .
F22 F 0.7787(14) 0.0391(13) 1.0068(4) 0.0969(18) Uani 0.410(11) 1 d D U P K 1
C07E C 0.7557(7) -0.1428(7) 0.93022(17) 0.058(2) Uani 1 1 d . U . . .
C07G C 0.9237(7) -0.1885(6) 0.75975(18) 0.056(2) Uani 1 1 d . U . . .
H07G H 0.915781 -0.248883 0.754502 0.067 Uiso 1 1 calc R U . . .
F19 F 0.3289(8) 0.0131(9) 0.9422(2) 0.100(2) Uani 0.640(10) 1 d D U P F 1
C07I C 0.9162(6) -0.3078(6) 0.91366(18) 0.0501(19) Uani 1 1 d . U . . .
C07K C 0.6845(8) 0.5061(7) 0.9188(2) 0.063(2) Uani 1 1 d . U . . .
F1 F 0.6808(10) -0.4524(10) 0.8276(3) 0.097(2) Uani 0.507(9) 1 d D U P J 1
C29A C 0.6431(9) -0.1654(6) 0.8546(2) 0.076(3) Uani 1 1 d . U . . .
H29A H 0.659808 -0.183031 0.836672 0.114 Uiso 1 1 calc R U . . .
H29B H 0.587683 -0.200302 0.857775 0.114 Uiso 1 1 calc R U . . .
H29C H 0.693394 -0.173914 0.868352 0.114 Uiso 1 1 calc R U . . .
F24 F 0.8216(15) 0.1104(12) 0.9747(3) 0.0969(18) Uani 0.410(11) 1 d D U P K 1
F07O F 0.7602(10) 0.4172(6) 1.00008(19) 0.193(5) Uani 1 1 d . U . . .
F20 F 0.3203(9) 0.1232(8) 0.9693(3) 0.100(2) Uani 0.640(10) 1 d D U P F 1
F3 F 0.8151(12) -0.4532(9) 0.8130(3) 0.097(2) Uani 0.507(9) 1 d D U P J 1
C07R C 0.5769(7) -0.2637(7) 0.5581(2) 0.068(2) Uani 1 1 d . U . . .
H07R H 0.532795 -0.301551 0.546650 0.082 Uiso 1 1 calc R U . . .
C07S C 0.7784(8) -0.0648(7) 0.94556(17) 0.063(2) Uani 1 1 d . U . . .
H07S H 0.836387 -0.034108 0.944995 0.076 Uiso 1 1 calc R U . . .
C28A C 0.5506(7) -0.0107(7) 0.89350(19) 0.060(2) Uani 1 1 d . U . . .
H28A H 0.597348 0.002741 0.909075 0.089 Uiso 1 1 calc R U . . .
H28B H 0.513040 -0.063625 0.895858 0.089 Uiso 1 1 calc R U . . .
H28C H 0.511557 0.037219 0.892026 0.089 Uiso 1 1 calc R U . . .
C07U C 0.7072(9) -0.1562(7) 0.5898(3) 0.085(3) Uani 1 1 d . U . . .
H07U H 0.753762 -0.118599 0.600388 0.102 Uiso 1 1 calc R U . . .
C07V C 0.7162(9) -0.0309(7) 0.96189(18) 0.073(2) Uani 1 1 d D U . . .
C30A C 0.5067(8) -0.0268(7) 0.8249(2) 0.074(3) Uani 1 1 d . U . . .
H30A H 0.479274 0.028389 0.826881 0.112 Uiso 1 1 calc R U . . .
H30B H 0.460040 -0.074365 0.825919 0.112 Uiso 1 1 calc R U . . .
H30C H 0.530883 -0.033146 0.807430 0.112 Uiso 1 1 calc R U . . .
F12 F 0.5335(9) -0.2598(9) 0.7380(3) 0.104(2) Uani 0.528(8) 1 d D U P G 1
C07Y C 0.6089(9) -0.1519(9) 0.9469(2) 0.085(3) Uani 1 1 d D U . . .
C07Z C 1.1582(10) 0.0303(8) 0.8532(3) 0.085(2) Uani 1 1 d . U . . .
F6 F 1.1405(12) -0.2222(11) 0.7847(3) 0.0846(16) Uani 0.52(2) 1 d D U P I 1
F23 F 0.6844(13) 0.1102(13) 0.9845(3) 0.0969(18) Uani 0.410(11) 1 d D U P K 1
C084 C 0.6289(9) -0.0750(8) 0.9628(2) 0.081(2) Uani 1 1 d . U . . .
H084 H 0.586296 -0.052604 0.973954 0.097 Uiso 1 1 calc R U . . .
C087 C 0.7441(11) 0.0469(9) 0.9806(2) 0.096(2) Uani 1 1 d D U . . .
C088 C 0.5709(9) -0.1777(8) 0.5591(2) 0.082(3) Uani 1 1 d . U . . .
H088 H 0.521599 -0.155467 0.548737 0.098 Uiso 1 1 calc R U . . .
F15 F 0.5018(12) -0.2717(13) 0.9333(4) 0.144(3) Uani 0.551(9) 1 d D U P L 1
C08E C 0.7886(10) -0.2842(12) 0.6053(3) 0.122(5) Uani 1 1 d . U . . .
H08A H 0.828842 -0.237238 0.615671 0.184 Uiso 1 1 calc R U . . .
H08B H 0.763700 -0.322930 0.617714 0.184 Uiso 1 1 calc R U . . .
H08C H 0.823629 -0.316714 0.592991 0.184 Uiso 1 1 calc R U . . .
C08G C 1.1540(10) 0.2094(10) 1.0031(3) 0.102(4) Uiso 1 1 d . . . . .
H08G H 1.173573 0.152902 1.000451 0.123 Uiso 1 1 calc R U . . .
C08H C 0.6353(11) -0.1218(8) 0.5749(3) 0.095(3) Uani 1 1 d . U . . .
H08H H 0.631060 -0.061179 0.575708 0.114 Uiso 1 1 calc R U . . .
F10 F 0.4990(10) -0.1767(10) 0.7714(4) 0.104(2) Uani 0.528(8) 1 d D U P G 1
F14 F 0.5094(12) -0.2139(12) 0.9749(4) 0.144(3) Uani 0.551(9) 1 d D U P L 1
C08O C 1.0943(11) 0.3700(11) 1.0103(3) 0.111(5) Uiso 1 1 d . . . . .
H08O H 1.072888 0.425801 1.012653 0.133 Uiso 1 1 calc R U . . .
C08P C 1.2153(11) 0.2811(11) 1.0006(3) 0.111(5) Uiso 1 1 d . . . . .
H08P H 1.276267 0.273084 0.997073 0.133 Uiso 1 1 calc R U . . .
C08R C 1.1869(12) 0.3624(12) 1.0035(3) 0.126(6) Uiso 1 1 d . . . . .
H08R H 1.226051 0.411851 1.001053 0.152 Uiso 1 1 calc R U . . .
F13 F 0.4493(11) -0.1457(12) 0.9414(4) 0.144(3) Uani 0.551(9) 1 d D U P L 1
C093 C 1.0705(12) 0.2186(11) 1.0088(3) 0.112(5) Uiso 1 1 d . . . . .
C095 C 1.0377(13) 0.2998(12) 1.0134(4) 0.130(6) Uiso 1 1 d . . . . .
H095 H 0.977984 0.305396 1.018488 0.156 Uiso 1 1 calc R U . . .
F27 F 1.1592(8) 0.4315(10) 0.9354(2) 0.211(2) Uani 1 1 d D U . . .
C31 C 0.5189(13) -0.1977(14) 0.9476(5) 0.144(4) Uani 1 1 d D U . . .
C47 C 1.007(2) 0.151(2) 1.0132(6) 0.256(14) Uiso 1 1 d . . . . .
H47A H 0.949516 0.174034 1.017172 0.384 Uiso 1 1 calc R U . . .
H47B H 0.995498 0.109701 0.997050 0.384 Uiso 1 1 calc R U . . .
H47C H 1.031864 0.121015 1.028555 0.384 Uiso 1 1 calc R U . . .
F42 F 1.1598(8) 0.3520(10) 0.8952(3) 0.211(2) Uani 1 1 d D U . . .
C32 C 0.5321(9) -0.2504(9) 0.7679(3) 0.101(3) Uani 1 1 d . U . . .
F26 F 1.2430(8) 0.3175(10) 0.9311(2) 0.211(2) Uani 1 1 d D U . . .
F41 F 0.9870(8) -0.0103(12) 0.9286(3) 0.211(2) Uani 1 1 d . U . . .
F40 F 1.0751(8) 0.0409(11) 0.9627(3) 0.211(2) Uani 1 1 d . U . . .
F25 F 1.1286(8) 0.0310(11) 0.9270(3) 0.211(2) Uani 1 1 d . U . . .
O8 O 0.4386(14) -0.4353(13) 0.8854(4) 0.228(8) Uiso 1 1 d . . . . .
C33 C 0.3171(14) -0.4785(13) 0.8489(4) 0.151(7) Uiso 1 1 d . . . . .
H33A H 0.313448 -0.528816 0.835221 0.181 Uiso 1 1 calc R U . . .
H33B H 0.254241 -0.460450 0.849258 0.181 Uiso 1 1 calc R U . . .
C36 C 0.3782(15) -0.4016(14) 0.8387(4) 0.163(8) Uiso 1 1 d . . . . .
H36A H 0.340666 -0.352782 0.835304 0.195 Uiso 1 1 calc R U . . .
H36B H 0.401317 -0.421539 0.821585 0.195 Uiso 1 1 calc R U . . .
C35 C 0.352(2) -0.513(2) 0.8798(6) 0.247(14) Uiso 1 1 d . . . . .
H35A H 0.305897 -0.506778 0.892773 0.297 Uiso 1 1 calc R U . . .
H35B H 0.372037 -0.571810 0.878698 0.297 Uiso 1 1 calc R U . . .
C34 C 0.464(2) -0.370(2) 0.8617(6) 0.235(13) Uiso 1 1 d . . . . .
H34A H 0.464585 -0.308145 0.868167 0.282 Uiso 1 1 calc R U . . .
H34B H 0.524115 -0.380644 0.855184 0.282 Uiso 1 1 calc R U . . .
C6 C 0.2049(4) 0.3046(4) 0.52554(11) 0.0194(11) Uani 1 1 d D U . . .
C7 C 0.1104(4) 0.2932(4) 0.51664(11) 0.0202(11) Uani 1 1 d D U . . .
C8 C 0.0819(4) 0.2482(4) 0.49131(12) 0.0275(14) Uani 1 1 d D U . . .
H8 H 0.018499 0.237371 0.485012 0.033 Uiso 1 1 calc R U . . .
C9 C 0.1470(4) 0.2202(5) 0.47574(13) 0.0294(14) Uani 1 1 d D U . . .
C10 C 0.2391(4) 0.2327(4) 0.48394(12) 0.0251(13) Uani 1 1 d D U . . .
H10 H 0.281589 0.212296 0.472425 0.030 Uiso 1 1 calc R U . . .
C11 C 0.2703(4) 0.2752(4) 0.50911(12) 0.0229(12) Uani 1 1 d D U . . .
C12 C 0.3711(4) 0.2871(4) 0.51744(12) 0.0216(12) Uani 1 1 d D U . . .
C13 C 0.4153(4) 0.3668(4) 0.52848(12) 0.0213(12) Uani 1 1 d D U . . .
H13 H 0.380317 0.414254 0.532163 0.026 Uiso 1 1 calc R U . . .
C14 C 0.5098(4) 0.3769(4) 0.53407(13) 0.0238(12) Uani 1 1 d D U . . .
C15 C 0.5560(5) 0.4640(4) 0.54527(14) 0.0300(13) Uani 1 1 d D U . . .
C16 C 0.5627(4) 0.3090(4) 0.52913(14) 0.0279(13) Uani 1 1 d D U . . .
H16 H 0.627435 0.316368 0.533392 0.034 Uiso 1 1 calc R U . . .
C17 C 0.5200(5) 0.2304(5) 0.51790(16) 0.0355(15) Uani 1 1 d D U . . .
C18 C 0.5776(5) 0.1589(5) 0.5117(2) 0.0525(16) Uani 1 1 d D U . . .
C19 C 0.4248(5) 0.2192(4) 0.51231(15) 0.0311(15) Uani 1 1 d D U . . .
H19 H 0.396139 0.164444 0.504884 0.037 Uiso 1 1 calc R U . . .
C20 C 0.0377(4) 0.3271(4) 0.53230(12) 0.0211(12) Uani 1 1 d D U . . .
C21 C -0.0253(4) 0.2715(4) 0.54274(12) 0.0228(12) Uani 1 1 d D U . . .
H21 H -0.018495 0.211203 0.541550 0.027 Uiso 1 1 calc R U . . .
C22 C -0.0978(4) 0.3032(4) 0.55484(13) 0.0251(12) Uani 1 1 d D U . . .
C23 C -0.1623(5) 0.2436(4) 0.56800(14) 0.0305(13) Uani 1 1 d D U . . .
C24 C -0.1105(4) 0.3911(4) 0.55627(13) 0.0263(13) Uani 1 1 d D U . . .
H24 H -0.161648 0.412465 0.563861 0.032 Uiso 1 1 calc R U . . .
C25 C -0.0463(4) 0.4473(4) 0.54630(13) 0.0284(13) Uani 1 1 d D U . . .
C26 C -0.0603(6) 0.5412(4) 0.54777(17) 0.0410(16) Uani 1 1 d D U . . .
C27 C 0.0273(5) 0.4159(4) 0.53452(13) 0.0277(13) Uani 1 1 d D U . . .
H27 H 0.070709 0.454794 0.527948 0.033 Uiso 1 1 calc R U . . .
C6A C 0.7472(6) 0.2475(6) 0.93288(16) 0.0558(19) Uani 1 1 d D U . . .
C7A C 0.6655(7) 0.2668(6) 0.94308(16) 0.0576(19) Uani 1 1 d D U . . .
C8A C 0.6708(9) 0.3239(8) 0.9669(2) 0.099(4) Uani 1 1 d D U . . .
H8A H 0.617439 0.336045 0.975115 0.118 Uiso 1 1 calc R U . . .
C9A C 0.7559(11) 0.3609(9) 0.9775(3) 0.120(4) Uani 1 1 d D U . . .
C10A C 0.8358(11) 0.3425(10) 0.9673(3) 0.123(4) Uani 1 1 d D U . . .
H10A H 0.892698 0.369673 0.975879 0.147 Uiso 1 1 calc R U . . .
C11A C 0.8342(8) 0.2851(9) 0.9448(2) 0.102(3) Uani 1 1 d D U . . .
C12A C 0.9244(11) 0.2572(15) 0.9365(5) 0.211(2) Uani 1 1 d D U . . .
C13A C 0.9976(12) 0.3168(15) 0.9326(5) 0.211(2) Uani 1 1 d D U . . .
H13A H 0.989437 0.376631 0.932286 0.253 Uiso 1 1 calc R U . . .
C14A C 1.0813(13) 0.2860(15) 0.9293(5) 0.211(2) Uani 1 1 d D U . . .
C15A C 1.1565(13) 0.3484(12) 0.9226(3) 0.211(2) Uani 1 1 d D U . . .
C16A C 1.1005(13) 0.1994(15) 0.9282(5) 0.211(2) Uani 1 1 d D U . . .
H16A H 1.158425 0.181560 0.924437 0.253 Uiso 1 1 calc R U . . .
C17A C 1.0328(13) 0.1444(15) 0.9327(5) 0.211(2) Uani 1 1 d D U . . .
C18A C 1.0499(16) 0.0600(17) 0.9384(6) 0.211(2) Uani 1 1 d D U . . .
C19A C 0.9440(13) 0.1735(15) 0.9368(5) 0.211(2) Uani 1 1 d D U . . .
H19A H 0.896800 0.131692 0.939959 0.253 Uiso 1 1 calc R U . . .
C20A C 0.5722(6) 0.2241(6) 0.93207(15) 0.0540(18) Uani 1 1 d D U . . .
C21A C 0.5330(6) 0.2377(6) 0.90641(16) 0.051(2) Uani 1 1 d D U . . .
H21A H 0.566335 0.269818 0.894791 0.061 Uiso 1 1 calc R U . . .
C22A C 0.4432(6) 0.2027(6) 0.89820(18) 0.057(2) Uani 1 1 d D U . . .
C23A C 0.3978(7) 0.2209(9) 0.8711(2) 0.075(2) Uani 1 1 d D U . . .
C24A C 0.3917(6) 0.1542(7) 0.91432(19) 0.063(2) Uani 1 1 d D U . . .
H24A H 0.330503 0.131702 0.908299 0.075 Uiso 1 1 calc R U . . .
C25A C 0.4340(6) 0.1403(8) 0.93968(19) 0.073(3) Uani 1 1 d D U . . .
C26A C 0.3845(10) 0.0893(10) 0.9579(3) 0.099(3) Uani 1 1 d D U . . .
C27A C 0.5219(6) 0.1778(7) 0.94883(18) 0.064(2) Uani 1 1 d D U . . .
H27A H 0.547654 0.171587 0.966734 0.077 Uiso 1 1 calc R U . . .
F1A F 0.6951(10) -0.4125(10) 0.8425(3) 0.097(2) Uani 0.493(9) 1 d D U P J 2
F2A F 0.8354(11) -0.3932(10) 0.8381(3) 0.097(2) Uani 0.493(9) 1 d D U P J 2
F3A F 0.7495(12) -0.4787(9) 0.8110(3) 0.097(2) Uani 0.493(9) 1 d D U P J 2
F5A F 1.0309(12) -0.3113(12) 0.7938(4) 0.0846(16) Uani 0.48(2) 1 d D U P I 2
F4A F 1.1531(14) -0.3322(14) 0.8199(3) 0.0846(16) Uani 0.48(2) 1 d D U P I 2
F6A F 1.1625(12) -0.2454(13) 0.7881(3) 0.0846(16) Uani 0.48(2) 1 d D U P I 2
F7A F 1.1148(17) 0.0907(15) 0.8690(7) 0.0883(16) Uani 0.293(16) 1 d D U P E 2
F8A F 1.193(2) 0.0719(17) 0.8356(5) 0.0883(16) Uani 0.293(16) 1 d D U P E 2
F9A F 1.235(2) 0.0195(18) 0.8729(5) 0.0883(16) Uani 0.293(16) 1 d D U P E 2
F10A F 0.4744(10) -0.2241(10) 0.7911(3) 0.104(2) Uani 0.472(8) 1 d D U P G 2
F12A F 0.5115(11) -0.1914(12) 0.7536(4) 0.104(2) Uani 0.472(8) 1 d D U P G 2
F11A F 0.4824(15) -0.3220(14) 0.7601(4) 0.104(2) Uani 0.472(8) 1 d D U P G 2
F15A F 0.4672(14) -0.2144(16) 0.9210(5) 0.144(3) Uani 0.449(9) 1 d D U P L 2
F13A F 0.4585(15) -0.1748(15) 0.9626(5) 0.144(3) Uani 0.449(9) 1 d D U P L 2
F14A F 0.5272(15) -0.2873(16) 0.9518(5) 0.144(3) Uani 0.449(9) 1 d D U P L 2
F21A F 0.4358(17) 0.0302(17) 0.9674(4) 0.100(2) Uani 0.360(10) 1 d D U P F 2
F19A F 0.3011(14) 0.0643(16) 0.9493(4) 0.100(2) Uani 0.360(10) 1 d D U P F 2
F20A F 0.3788(15) 0.1484(14) 0.9826(4) 0.100(2) Uani 0.360(10) 1 d D U P F 2
F17A F 0.2319(9) 0.0235(10) 0.7643(3) 0.0792(15) Uani 0.427(8) 1 d D U P H 2
F16A F 0.2718(10) -0.0609(11) 0.7322(3) 0.0792(15) Uani 0.427(8) 1 d D U P H 2
F18A F 0.3018(9) -0.0895(10) 0.7741(4) 0.0792(15) Uani 0.427(8) 1 d D U P H 2
F22A F 0.8036(10) 0.0298(9) 0.9988(3) 0.0969(18) Uani 0.590(11) 1 d D U P K 2
F23A F 0.6668(9) 0.0683(9) 0.9942(2) 0.0969(18) Uani 0.590(11) 1 d D U P K 2
F24A F 0.7606(11) 0.1092(8) 0.9674(2) 0.0969(18) Uani 0.590(11) 1 d D U P K 2
F38A F 0.4142(12) 0.7807(10) 0.6967(3) 0.0764(15) Uani 0.378(9) 1 d D U P D 2
F39A F 0.3476(12) 0.6998(11) 0.6616(4) 0.0764(15) Uani 0.378(9) 1 d D U P D 2
F37A F 0.2640(13) 0.7690(10) 0.6880(3) 0.0764(15) Uani 0.378(9) 1 d D U P D 2
F33A F 0.2292(7) 0.2362(9) 0.74688(18) 0.0525(10) Uani 0.529(12) 1 d D U P B 2
F31A F 0.3132(7) 0.2894(7) 0.7179(2) 0.0525(10) Uani 0.529(12) 1 d D U P B 2
F32A F 0.2786(12) 0.1530(9) 0.7163(2) 0.0525(10) Uani 0.529(12) 1 d D U P B 2
F35A F 0.5391(8) 0.0857(10) 0.4998(3) 0.0508(10) Uani 0.512(12) 1 d D U P A 2
F34A F 0.6539(7) 0.1829(6) 0.5024(3) 0.0508(10) Uani 0.512(12) 1 d D U P A 2
F36A F 0.6151(7) 0.1311(6) 0.5388(3) 0.0508(10) Uani 0.512(12) 1 d D U P A 2
F28A F 0.6632(6) 0.3668(7) 0.6085(2) 0.0534(11) Uani 0.551(12) 1 d D U P C 2
F30A F 0.7736(8) 0.3477(7) 0.6392(2) 0.0534(11) Uani 0.551(12) 1 d D U P C 2
F29A F 0.7897(8) 0.4486(6) 0.6120(2) 0.0534(11) Uani 0.551(12) 1 d D U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Sn Tc1 2.7491(10) . ?
Sn C28 2.161(7) . ?
Sn C30 2.161(7) . ?
Sn C29 2.168(7) . ?
Tc1 C3 2.015(6) . ?
Tc1 C5 2.036(6) . ?
Tc1 C4 2.033(6) . ?
Tc1 C1 1.954(7) . ?
Tc1 C2 2.013(6) . ?
SnA TcA 2.7473(13) . ?
SnA C29A 2.176(10) . ?
SnA C28A 2.174(9) . ?
SnA C30A 2.161(9) . ?
TcA C2A 2.024(7) . ?
TcA C5A 2.015(9) . ?
TcA C3A 2.026(8) . ?
TcA C4A 2.025(8) . ?
TcA C1A 1.935(10) . ?
F005 C23 1.330(8) . ?
F006 C044 1.360(7) . ?
F007 C23 1.334(8) . ?
F008 C05X 1.355(9) . ?
F009 C9 1.358(7) . ?
F00A C15 1.341(8) . ?
F00B C15 1.306(8) . ?
F00C C04W 1.364(8) . ?
F35 C18 1.398(17) . ?
F00E C23 1.323(8) . ?
F00F C04L 1.360(10) . ?
F00G C04K 1.352(10) . ?
F00H C04K 1.348(9) . ?
F00I C04W 1.327(8) . ?
F00J C066 1.340(9) . ?
F00K C04V 1.364(8) . ?
F00L C05R 1.340(10) . ?
N5 C5 1.168(8) . ?
N5 C6 1.404(7) . ?
F32 C050 1.380(18) . ?
F00O C04L 1.337(9) . ?
F00P C05X 1.333(9) . ?
N3 C3 1.171(8) . ?
N3 C03P 1.391(8) . ?
F00R C04Y 1.360(8) . ?
F00S C066 1.303(10) . ?
F00T C05X 1.332(9) . ?
F00U C052 1.331(10) . ?
F00V C15 1.324(8) . ?
F00W C06E 1.352(9) . ?
N4 C01L 1.408(8) . ?
N4 C4 1.177(8) . ?
F00Y C066 1.341(10) . ?
F00Z C04L 1.363(9) . ?
F010 C06K 1.327(10) . ?
N2 C2 1.184(8) . ?
N2 C03N 1.369(8) . ?
F012 C06L 1.323(10) . ?
F013 C04N 1.320(9) . ?
F014 C05R 1.330(10) . ?
F015 C05R 1.334(10) . ?
F36 C18 1.238(15) . ?
F017 C04W 1.318(9) . ?
F018 C07I 1.383(9) . ?
F019 C07K 1.328(12) . ?
F01A C06K 1.344(10) . ?
F01B C062 1.342(11) . ?
F01C C26 1.321(9) . ?
F30 C04C 1.365(15) . ?
C01E C01U 1.495(9) . ?
C01E C03L 1.385(9) . ?
C01E C03N 1.404(9) . ?
F01F C052 1.296(10) . ?
O C1 1.141(8) . ?
F01I C052 1.357(10) . ?
F01J C04N 1.312(9) . ?
C01L C01R 1.414(9) . ?
C01L C02J 1.418(8) . ?
C01M H01M 0.9500 . ?
C01M C029 1.363(9) . ?
C01M C032 1.404(9) . ?
F01P C04K 1.312(8) . ?
F01Q C06V 1.356(10) . ?
C01R C029 1.489(9) . ?
C01R C04X 1.408(9) . ?
F28 C04C 1.351(15) . ?
F29 C04C 1.322(15) . ?
C01U C025 1.415(9) . ?
C01U C02L 1.407(9) . ?
C01X C025 1.401(9) . ?
C01X C03R 1.372(10) . ?
C01X C04L 1.498(10) . ?
N2A C03W 1.391(9) . ?
N2A C2A 1.174(9) . ?
F020 C06Z 1.329(11) . ?
F021 C07K 1.342(11) . ?
C022 C028 1.373(9) . ?
C022 C02B 1.478(9) . ?
C022 C03B 1.421(9) . ?
C024 H024 0.9500 . ?
C024 C02N 1.410(10) . ?
C024 C03E 1.380(9) . ?
C025 H025 0.9500 . ?
F027 C06K 1.361(9) . ?
C028 H028 0.9500 . ?
C028 C03U 1.388(10) . ?
C029 C02R 1.407(9) . ?
F31 C050 1.250(14) . ?
C02B C03N 1.439(9) . ?
C02B C041 1.404(9) . ?
F02C C06Z 1.320(11) . ?
F33 C050 1.422(14) . ?
F02F C06F 1.358(12) . ?
C02G H02G 0.9500 . ?
C02G C02Q 1.402(9) . ?
C02G C031 1.396(9) . ?
F02I C04N 1.336(9) . ?
C02J C02Q 1.477(9) . ?
C02J C033 1.398(9) . ?
N3A C3A 1.171(10) . ?
N3A C06R 1.420(10) . ?
C02L H02L 0.9500 . ?
C02L C02Z 1.394(9) . ?
F02M C07K 1.329(12) . ?
C02N C03K 1.483(9) . ?
C02N C03O 1.422(9) . ?
F02P C062 1.354(13) . ?
C02Q C038 1.388(9) . ?
C02R H02R 0.9500 . ?
C02R C04A 1.378(9) . ?
F02S C06L 1.344(11) . ?
F02V C26 1.303(10) . ?
F02X C23A 1.304(12) . ?
F02Y C06F 1.302(11) . ?
C02Z C03R 1.380(10) . ?
C02Z C04N 1.493(10) . ?
C031 C04O 1.388(10) . ?
C031 C052 1.501(10) . ?
C032 C042 1.385(10) . ?
C032 C04C 1.484(10) . ?
C033 H033 0.9500 . ?
C033 C044 1.370(10) . ?
N5A C5A 1.190(10) . ?
N5A C6A 1.382(11) . ?
C037 C03H 1.501(9) . ?
C037 C04T 1.393(10) . ?
C037 C05T 1.397(10) . ?
C038 H038 0.9500 . ?
C038 C03I 1.407(9) . ?
C03A C04T 1.394(11) . ?
C03A C05S 1.377(12) . ?
C03A C06M 1.466(13) . ?
C03B H03B 0.9500 . ?
C03B C048 1.400(9) . ?
F03C C06F 1.314(11) . ?
F03D C26 1.312(10) . ?
C03E C04W 1.490(10) . ?
C03E C059 1.391(9) . ?
F03G C062 1.309(10) . ?
C03H C03P 1.406(9) . ?
C03H C04I 1.398(10) . ?
C03I C04K 1.498(10) . ?
C03I C04O 1.383(10) . ?
F03J C23A 1.328(13) . ?
C03K C03M 1.397(10) . ?
C03K C03P 1.400(9) . ?
C03L H03L 0.9500 . ?
C03L C04V 1.365(10) . ?
C03M H03M 0.9500 . ?
C03M C04Y 1.377(11) . ?
C03O H03O 0.9500 . ?
C03O C05D 1.387(10) . ?
C03Q C04M 1.407(10) . ?
C03Q C054 1.384(11) . ?
C03Q C057 1.488(11) . ?
C03R H03R 0.9500 . ?
C03U C03Z 1.387(10) . ?
C03U C050 1.517(10) . ?
F03V C06Z 1.349(11) . ?
C03W C040 1.408(10) . ?
C03W C055 1.398(11) . ?
C03Z H03Z 0.9500 . ?
C03Z C048 1.379(10) . ?
C040 C04H 1.486(11) . ?
C040 C06B 1.401(10) . ?
C041 H041 0.9500 . ?
C041 C04V 1.378(10) . ?
C042 H042 0.9500 . ?
C042 C04A 1.388(10) . ?
OA C1A 1.175(11) . ?
C044 C04X 1.368(9) . ?
N4A C05W 1.421(11) . ?
N4A C4A 1.173(10) . ?
F39 C06M 1.275(15) . ?
C048 C05X 1.505(10) . ?
C04A C05R 1.513(10) . ?
F9 C07Z 1.320(17) . ?
C04C F28A 1.326(13) . ?
C04C F30A 1.345(13) . ?
C04C F29A 1.383(14) . ?
C04D C056 1.401(11) . ?
C04D C058 1.376(11) . ?
C04D C06L 1.498(11) . ?
C080 F5 1.29(2) . ?
C080 F4 1.333(18) . ?
C080 C077 1.502(14) . ?
C080 F6 1.43(2) . ?
C080 F5A 1.40(2) . ?
C080 F4A 1.42(2) . ?
C080 F6A 1.30(2) . ?
F34 C18 1.460(15) . ?
C04H C04S 1.412(10) . ?
C04H C056 1.398(10) . ?
C04I H04I 0.9500 . ?
C04I C04Y 1.350(11) . ?
F8 C07Z 1.361(17) . ?
C04M H04M 0.9500 . ?
C04M C05L 1.423(11) . ?
C04O H04O 0.9500 . ?
F21 C26A 1.312(19) . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9800 . ?
C28 H28F 0.9800 . ?
C04S H04S 0.9500 . ?
C04S C04Z 1.371(11) . ?
C04T H04T 0.9500 . ?
F11 C32 1.34(2) . ?
C04X H04X 0.9500 . ?
C04Z C058 1.399(11) . ?
C04Z C05Z 1.462(13) . ?
C050 F33A 1.312(12) . ?
C050 F31A 1.476(15) . ?
C050 F32A 1.276(16) . ?
C051 C05J 1.394(11) . ?
C051 C06T 1.419(12) . ?
C051 C06Z 1.478(13) . ?
F053 C06L 1.329(11) . ?
C054 H054 0.9500 . ?
C054 C05O 1.381(11) . ?
C055 C05B 1.398(10) . ?
C055 C061 1.501(11) . ?
C056 H056 0.9500 . ?
C057 C06A 1.374(11) . ?
C057 C06R 1.415(11) . ?
C058 H058 0.9500 . ?
C059 H059 0.9500 . ?
C059 C05D 1.375(10) . ?
C05B H05B 0.9500 . ?
C05B C06E 1.382(11) . ?
C05C H05C 0.9500 . ?
C05C C061 1.401(11) . ?
C05C C06Q 1.382(12) . ?
C05D C062 1.507(10) . ?
C05E C05P 1.496(12) . ?
C05E C05W 1.422(12) . ?
C05E C071 1.388(11) . ?
F17 C05Z 1.363(16) . ?
C05J H05J 0.9500 . ?
C05J C061 1.402(11) . ?
C05K H05K 0.9500 . ?
C05K C05V 1.405(12) . ?
C05K C067 1.369(12) . ?
C05L C066 1.506(11) . ?
C05L C06P 1.385(11) . ?
C05M H05M 0.9500 . ?
C05M C05P 1.390(11) . ?
C05M C077 1.373(13) . ?
F38 C06M 1.306(13) . ?
C05O C06K 1.481(11) . ?
C05O C06P 1.411(10) . ?
C05P C065 1.405(13) . ?
F05Q C23A 1.356(15) . ?
C05S H05S 0.9500 . ?
C05S C05Y 1.384(11) . ?
C05T H05T 0.9500 . ?
C05T C05Y 1.396(10) . ?
C05V C06C 1.492(12) . ?
C05V C07C 1.388(12) . ?
C05W C07B 1.386(12) . ?
C05Y C06F 1.505(12) . ?
C05Z F16 1.391(16) . ?
C05Z F18 1.331(15) . ?
C05Z F17A 1.392(18) . ?
C05Z F16A 1.365(19) . ?
C05Z F18A 1.326(18) . ?
C065 H065 0.9500 . ?
C065 C068 1.434(14) . ?
C067 C06J 1.373(13) . ?
C067 C070 1.481(14) . ?
C068 C06D 1.361(14) . ?
C068 C07Z 1.466(16) . ?
F37 C06M 1.430(16) . ?
C06A H06A 0.9500 . ?
C06A C06V 1.366(13) . ?
C06B H06B 0.9500 . ?
C06B C06E 1.381(12) . ?
C06C C06R 1.395(12) . ?
C06C C07G 1.383(12) . ?
C06D H06D 0.9500 . ?
C06D C077 1.400(14) . ?
F7 C07Z 1.346(16) . ?
C30 H30D 0.9800 . ?
C30 H30E 0.9800 . ?
C30 H30F 0.9800 . ?
C06J H06J 0.9500 . ?
C06J C06S 1.411(13) . ?
C06M F38A 1.31(2) . ?
C06M F39A 1.41(2) . ?
C06M F37A 1.397(19) . ?
C29 H29D 0.9800 . ?
C29 H29E 0.9800 . ?
C29 H29F 0.9800 . ?
C06P H06P 0.9500 . ?
C06Q C06T 1.382(13) . ?
C06Q C07K 1.490(13) . ?
C06S C07C 1.379(13) . ?
C06S C32 1.453(16) . ?
C06T H06T 0.9500 . ?
C06V C07G 1.367(13) . ?
C06Y H06Y 0.9500 . ?
C06Y C073 1.335(14) . ?
C06Y C07R 1.361(15) . ?
C070 F2 1.355(19) . ?
C070 F1 1.333(19) . ?
C070 F3 1.42(2) . ?
C070 F1A 1.34(2) . ?
C070 F2A 1.34(2) . ?
C070 F3A 1.35(2) . ?
C071 H071 0.9500 . ?
C071 C07I 1.354(13) . ?
C073 C07U 1.418(16) . ?
C073 C08E 1.505(18) . ?
C075 H075 0.9500 . ?
C075 C07B 1.427(12) . ?
C075 C07I 1.372(12) . ?
C07A H07A 0.9500 . ?
C07A C07E 1.402(15) . ?
C07A C07Y 1.371(14) . ?
C07B C07E 1.495(12) . ?
C07C H07C 0.9500 . ?
F22 C087 1.38(2) . ?
C07E C07S 1.381(14) . ?
C07G H07G 0.9500 . ?
F19 C26A 1.50(2) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
F24 C087 1.52(2) . ?
F07O C9A 1.364(14) . ?
F20 C26A 1.279(16) . ?
C07R H07R 0.9500 . ?
C07R C088 1.347(15) . ?
C07S H07S 0.9500 . ?
C07S C07V 1.397(13) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C07U H07U 0.9500 . ?
C07U C08H 1.396(19) . ?
C07V C084 1.417(17) . ?
C07V C087 1.472(16) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
F12 C32 1.49(2) . ?
C07Y C084 1.375(18) . ?
C07Y C31 1.461(18) . ?
C07Z F7A 1.41(3) . ?
C07Z F8A 1.27(3) . ?
C07Z F9A 1.44(3) . ?
F23 C087 1.39(2) . ?
C084 H084 0.9500 . ?
C087 F22A 1.256(18) . ?
C087 F23A 1.434(18) . ?
C087 F24A 1.242(17) . ?
C088 H088 0.9500 . ?
C088 C08H 1.371(19) . ?
F15 C31 1.30(3) . ?
C08E H08A 0.9800 . ?
C08E H08B 0.9800 . ?
C08E H08C 0.9800 . ?
C08G H08G 0.9500 . ?
C08G C08P 1.40(2) . ?
C08G C093 1.31(2) . ?
C08H H08H 0.9500 . ?
F10 C32 1.29(2) . ?
F14 C31 1.43(3) . ?
C08O H08O 0.9500 . ?
C08O C08R 1.45(2) . ?
C08O C095 1.35(2) . ?
C08P H08P 0.9500 . ?
C08P C08R 1.37(2) . ?
C08R H08R 0.9500 . ?
F13 C31 1.38(3) . ?
C093 C095 1.40(2) . ?
C093 C47 1.40(3) . ?
C095 H095 0.9500 . ?
F27 C15A 1.392(15) . ?
C31 F15A 1.46(3) . ?
C31 F13A 1.28(3) . ?
C31 F14A 1.44(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
F42 C15A 1.380(15) . ?
C32 F10A 1.56(2) . ?
C32 F12A 1.25(2) . ?
C32 F11A 1.29(2) . ?
F26 C15A 1.431(14) . ?
F41 C18A 1.40(3) . ?
F40 C18A 1.30(3) . ?
F25 C18A 1.43(2) . ?
O8 C35 1.67(3) . ?
O8 C34 1.68(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C36 1.59(3) . ?
C33 C35 1.72(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C34 1.64(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C6 C7 1.408(8) . ?
C6 C11 1.410(8) . ?
C7 C8 1.403(8) . ?
C7 C20 1.496(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.374(9) . ?
C9 C10 1.368(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(8) . ?
C11 C12 1.491(8) . ?
C12 C13 1.399(8) . ?
C12 C19 1.392(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(9) . ?
C14 C15 1.507(9) . ?
C14 C16 1.383(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(9) . ?
C17 C18 1.484(10) . ?
C17 C19 1.395(9) . ?
C18 F35A 1.300(17) . ?
C18 F34A 1.302(12) . ?
C18 F36A 1.518(16) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(8) . ?
C20 C27 1.400(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(8) . ?
C22 C23 1.516(9) . ?
C22 C24 1.393(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.399(9) . ?
C25 C26 1.489(9) . ?
C25 C27 1.391(9) . ?
C27 H27 0.9500 . ?
C6A C7A 1.401(11) . ?
C6A C11A 1.415(12) . ?
C7A C8A 1.417(11) . ?
C7A C20A 1.507(11) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.372(15) . ?
C9A C10A 1.373(16) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.375(14) . ?
C11A C12A 1.519(16) . ?
C12A C13A 1.408(17) . ?
C12A C19A 1.359(18) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.379(17) . ?
C14A C15A 1.503(18) . ?
C14A C16A 1.397(18) . ?
C16A H16A 0.9500 . ?
C16A C17A 1.316(18) . ?
C17A C18A 1.404(19) . ?
C17A C19A 1.446(17) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.389(10) . ?
C20A C27A 1.388(11) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.396(11) . ?
C22A C23A 1.506(11) . ?
C22A C24A 1.393(11) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.393(11) . ?
C25A C26A 1.474(12) . ?
C25A C27A 1.392(12) . ?
C26A F21A 1.32(3) . ?
C26A F19A 1.28(2) . ?
C26A F20A 1.49(3) . ?
C27A H27A 0.9500 . ?

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
C28 Sn Tc1 113.4(2) . . ?
C28 Sn C30 102.4(3) . . ?
C28 Sn C29 102.8(3) . . ?
C30 Sn Tc1 114.5(2) . . ?
C30 Sn C29 105.4(4) . . ?
C29 Sn Tc1 116.8(2) . . ?
C3 Tc1 Sn 88.98(17) . . ?
C3 Tc1 C5 175.5(2) . . ?
C3 Tc1 C4 85.2(2) . . ?
C5 Tc1 Sn 88.79(16) . . ?
C4 Tc1 Sn 85.68(16) . . ?
C4 Tc1 C5 98.5(2) . . ?
C1 Tc1 Sn 177.6(2) . . ?
C1 Tc1 C3 92.2(3) . . ?
C1 Tc1 C5 89.9(3) . . ?
C1 Tc1 C4 96.5(3) . . ?
C1 Tc1 C2 97.7(3) . . ?
C2 Tc1 Sn 80.07(16) . . ?
C2 Tc1 C3 92.4(2) . . ?
C2 Tc1 C5 83.3(2) . . ?
C2 Tc1 C4 165.6(2) . . ?
C29A SnA TcA 113.2(4) . . ?
C28A SnA TcA 114.9(3) . . ?
C28A SnA C29A 104.0(4) . . ?
C30A SnA TcA 116.9(3) . . ?
C30A SnA C29A 102.6(4) . . ?
C30A SnA C28A 103.6(4) . . ?
C2A TcA SnA 85.6(2) . . ?
C2A TcA C3A 94.4(3) . . ?
C2A TcA C4A 164.9(3) . . ?
C5A TcA SnA 91.1(2) . . ?
C5A TcA C2A 88.0(3) . . ?
C5A TcA C3A 177.0(3) . . ?
C5A TcA C4A 91.3(3) . . ?
C3A TcA SnA 90.8(2) . . ?
C4A TcA SnA 79.3(3) . . ?
C4A TcA C3A 86.8(3) . . ?
C1A TcA SnA 177.4(3) . . ?
C1A TcA C2A 96.1(3) . . ?
C1A TcA C5A 90.9(3) . . ?
C1A TcA C3A 87.2(3) . . ?
C1A TcA C4A 99.0(4) . . ?
C5 N5 C6 164.7(6) . . ?
C3 N3 C03P 166.0(6) . . ?
C4 N4 C01L 174.8(6) . . ?
C2 N2 C03N 165.3(6) . . ?
C03L C01E C01U 118.1(6) . . ?
C03L C01E C03N 119.5(6) . . ?
C03N C01E C01U 122.4(5) . . ?
N3 C3 Tc1 177.0(6) . . ?
N4 C01L C01R 119.1(5) . . ?
N4 C01L C02J 119.4(5) . . ?
C01R C01L C02J 121.4(5) . . ?
C029 C01M H01M 120.2 . . ?
C029 C01M C032 119.7(6) . . ?
C032 C01M H01M 120.2 . . ?
N5 C5 Tc1 170.6(5) . . ?
C01L C01R C029 124.8(5) . . ?
C04X C01R C01L 117.9(6) . . ?
C04X C01R C029 117.3(6) . . ?
C025 C01U C01E 119.6(6) . . ?
C02L C01U C01E 121.1(6) . . ?
C02L C01U C025 118.6(6) . . ?
N4 C4 Tc1 173.7(5) . . ?
C025 C01X C04L 118.9(7) . . ?
C03R C01X C025 121.3(6) . . ?
C03R C01X C04L 119.5(7) . . ?
C2A N2A C03W 171.6(7) . . ?
C028 C022 C02B 121.9(6) . . ?
C028 C022 C03B 117.8(6) . . ?
C03B C022 C02B 119.9(6) . . ?
C02N C024 H024 119.7 . . ?
C03E C024 H024 119.7 . . ?
C03E C024 C02N 120.6(6) . . ?
C01U C025 H025 120.1 . . ?
C01X C025 C01U 119.8(6) . . ?
C01X C025 H025 120.1 . . ?
C022 C028 H028 119.3 . . ?
C022 C028 C03U 121.4(6) . . ?
C03U C028 H028 119.3 . . ?
C01M C029 C01R 121.2(6) . . ?
C01M C029 C02R 119.9(6) . . ?
C02R C029 C01R 118.1(6) . . ?
C03N C02B C022 123.6(6) . . ?
C041 C02B C022 117.2(6) . . ?
C041 C02B C03N 119.1(6) . . ?
C02Q C02G H02G 119.9 . . ?
C031 C02G H02G 119.9 . . ?
C031 C02G C02Q 120.2(7) . . ?
C01L C02J C02Q 124.4(5) . . ?
C033 C02J C01L 118.2(6) . . ?
C033 C02J C02Q 117.4(5) . . ?
C3A N3A C06R 163.0(8) . . ?
C01U C02L H02L 120.3 . . ?
C02Z C02L C01U 119.3(6) . . ?
C02Z C02L H02L 120.3 . . ?
C024 C02N C03K 120.2(6) . . ?
C024 C02N C03O 117.9(6) . . ?
C03O C02N C03K 121.5(6) . . ?
C02G C02Q C02J 119.2(6) . . ?
C038 C02Q C02G 119.2(6) . . ?
C038 C02Q C02J 121.4(6) . . ?
C029 C02R H02R 120.1 . . ?
C04A C02R C029 119.9(6) . . ?
C04A C02R H02R 120.1 . . ?
C02L C02Z C04N 117.9(6) . . ?
C03R C02Z C02L 122.2(6) . . ?
C03R C02Z C04N 119.7(6) . . ?
O C1 Tc1 176.8(7) . . ?
C02G C031 C052 119.2(7) . . ?
C04O C031 C02G 120.6(6) . . ?
C04O C031 C052 120.2(7) . . ?
C01M C032 C04C 117.6(6) . . ?
C042 C032 C01M 121.0(6) . . ?
C042 C032 C04C 121.2(6) . . ?
C02J C033 H033 120.2 . . ?
C044 C033 C02J 119.6(6) . . ?
C044 C033 H033 120.2 . . ?
C5A N5A C6A 169.8(8) . . ?
C04T C037 C03H 122.5(7) . . ?
C04T C037 C05T 119.7(7) . . ?
C05T C037 C03H 117.7(7) . . ?
C02Q C038 H038 120.0 . . ?
C02Q C038 C03I 119.9(6) . . ?
C03I C038 H038 120.0 . . ?
C04T C03A C06M 119.8(8) . . ?
C05S C03A C04T 120.0(8) . . ?
C05S C03A C06M 120.1(8) . . ?
C022 C03B H03B 119.9 . . ?
C048 C03B C022 120.1(6) . . ?
C048 C03B H03B 119.9 . . ?
C024 C03E C04W 118.4(6) . . ?
C024 C03E C059 121.3(7) . . ?
C059 C03E C04W 120.1(6) . . ?
N2 C2 Tc1 175.5(5) . . ?
C03P C03H C037 123.7(6) . . ?
C04I C03H C037 118.2(6) . . ?
C04I C03H C03P 118.0(6) . . ?
C038 C03I C04K 119.3(6) . . ?
C04O C03I C038 120.7(7) . . ?
C04O C03I C04K 120.0(6) . . ?
C03M C03K C02N 117.9(6) . . ?
C03M C03K C03P 119.0(6) . . ?
C03P C03K C02N 122.8(6) . . ?
C01E C03L H03L 120.0 . . ?
C04V C03L C01E 119.9(6) . . ?
C04V C03L H03L 120.0 . . ?
C03K C03M H03M 120.8 . . ?
C04Y C03M C03K 118.5(7) . . ?
C04Y C03M H03M 120.8 . . ?
N2 C03N C01E 121.8(6) . . ?
N2 C03N C02B 118.7(5) . . ?
C01E C03N C02B 119.6(6) . . ?
C02N C03O H03O 120.4 . . ?
C05D C03O C02N 119.3(6) . . ?
C05D C03O H03O 120.4 . . ?
N3 C03P C03H 118.8(6) . . ?
N3 C03P C03K 120.0(6) . . ?
C03K C03P C03H 121.2(6) . . ?
C04M C03Q C057 119.7(7) . . ?
C054 C03Q C04M 118.2(7) . . ?
C054 C03Q C057 121.9(7) . . ?
C01X C03R C02Z 118.8(6) . . ?
C01X C03R H03R 120.6 . . ?
C02Z C03R H03R 120.6 . . ?
C028 C03U C050 119.7(6) . . ?
C03Z C03U C028 121.2(7) . . ?
C03Z C03U C050 119.1(7) . . ?
N2A C03W C040 120.0(7) . . ?
N2A C03W C055 119.9(6) . . ?
C055 C03W C040 120.0(7) . . ?
C03U C03Z H03Z 120.7 . . ?
C048 C03Z C03U 118.5(7) . . ?
C048 C03Z H03Z 120.7 . . ?
C03W C040 C04H 124.6(6) . . ?
C06B C040 C03W 119.6(7) . . ?
C06B C040 C04H 115.8(7) . . ?
C02B C041 H041 120.8 . . ?
C04V C041 C02B 118.3(6) . . ?
C04V C041 H041 120.8 . . ?
C032 C042 H042 120.7 . . ?
C032 C042 C04A 118.7(6) . . ?
C04A C042 H042 120.7 . . ?
F006 C044 C033 118.6(6) . . ?
F006 C044 C04X 118.1(6) . . ?
C04X C044 C033 123.2(6) . . ?
C4A N4A C05W 170.7(10) . . ?
C03B C048 C05X 118.5(6) . . ?
C03Z C048 C03B 120.9(6) . . ?
C03Z C048 C05X 120.5(6) . . ?
C02R C04A C042 120.9(6) . . ?
C02R C04A C05R 120.2(6) . . ?
C042 C04A C05R 118.6(6) . . ?
F30 C04C C032 113.5(8) . . ?
F28 C04C F30 103.8(8) . . ?
F28 C04C C032 111.7(8) . . ?
F29 C04C F30 104.9(9) . . ?
F29 C04C F28 106.1(9) . . ?
F29 C04C C032 115.8(8) . . ?
F28A C04C C032 114.0(8) . . ?
F28A C04C F30A 108.5(8) . . ?
F28A C04C F29A 105.5(8) . . ?
F30A C04C C032 111.8(8) . . ?
F30A C04C F29A 105.9(8) . . ?
F29A C04C C032 110.6(8) . . ?
C056 C04D C06L 118.3(7) . . ?
C058 C04D C056 120.5(7) . . ?
C058 C04D C06L 121.2(8) . . ?
F5 C080 F4 110.3(12) . . ?
F5 C080 C077 118.1(12) . . ?
F5 C080 F6 106.3(12) . . ?
F4 C080 C077 110.6(11) . . ?
F4 C080 F6 103.6(11) . . ?
F6 C080 C077 106.7(12) . . ?
F5A C080 C077 107.4(11) . . ?
F5A C080 F4A 100.9(13) . . ?
F4A C080 C077 111.2(11) . . ?
F6A C080 C077 121.1(14) . . ?
F6A C080 F5A 107.7(13) . . ?
F6A C080 F4A 106.7(11) . . ?
C04S C04H C040 120.3(7) . . ?
C056 C04H C040 120.8(7) . . ?
C056 C04H C04S 118.6(7) . . ?
C03H C04I H04I 120.1 . . ?
C04Y C04I C03H 119.9(7) . . ?
C04Y C04I H04I 120.1 . . ?
F00G C04K C03I 112.8(6) . . ?
F00H C04K F00G 102.8(6) . . ?
F00H C04K C03I 111.6(6) . . ?
F01P C04K F00G 106.1(7) . . ?
F01P C04K F00H 109.1(7) . . ?
F01P C04K C03I 113.8(6) . . ?
F00F C04L F00Z 104.9(7) . . ?
F00F C04L C01X 113.1(6) . . ?
F00O C04L F00F 107.2(6) . . ?
F00O C04L F00Z 107.1(6) . . ?
F00O C04L C01X 113.2(7) . . ?
F00Z C04L C01X 110.7(6) . . ?
C03Q C04M H04M 119.9 . . ?
C03Q C04M C05L 120.2(7) . . ?
C05L C04M H04M 119.9 . . ?
F013 C04N F02I 105.1(7) . . ?
F013 C04N C02Z 113.3(6) . . ?
F01J C04N F013 108.0(7) . . ?
F01J C04N F02I 105.4(6) . . ?
F01J C04N C02Z 113.1(7) . . ?
F02I C04N C02Z 111.4(7) . . ?
C031 C04O H04O 120.3 . . ?
C03I C04O C031 119.3(6) . . ?
C03I C04O H04O 120.3 . . ?
Sn C28 H28D 109.5 . . ?
Sn C28 H28E 109.5 . . ?
Sn C28 H28F 109.5 . . ?
H28D C28 H28E 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
N2A C2A TcA 176.5(6) . . ?
C04H C04S H04S 119.7 . . ?
C04Z C04S C04H 120.6(7) . . ?
C04Z C04S H04S 119.7 . . ?
C037 C04T C03A 119.8(7) . . ?
C037 C04T H04T 120.1 . . ?
C03A C04T H04T 120.1 . . ?
F00K C04V C03L 119.1(6) . . ?
F00K C04V C041 117.4(6) . . ?
C03L C04V C041 123.4(6) . . ?
F00C C04W C03E 111.9(6) . . ?
F00I C04W F00C 104.2(6) . . ?
F00I C04W C03E 113.9(6) . . ?
F017 C04W F00C 104.3(6) . . ?
F017 C04W F00I 108.5(7) . . ?
F017 C04W C03E 113.2(6) . . ?
C01R C04X H04X 120.2 . . ?
C044 C04X C01R 119.6(6) . . ?
C044 C04X H04X 120.2 . . ?
F00R C04Y C03M 117.1(7) . . ?
C04I C04Y F00R 119.4(7) . . ?
C04I C04Y C03M 123.4(7) . . ?
C04S C04Z C058 120.5(8) . . ?
C04S C04Z C05Z 120.1(8) . . ?
C058 C04Z C05Z 119.5(8) . . ?
F32 C050 F33 101.7(9) . . ?
F32 C050 C03U 110.3(10) . . ?
F31 C050 F32 111.1(10) . . ?
F31 C050 F33 109.0(8) . . ?
F31 C050 C03U 116.1(9) . . ?
F33 C050 C03U 107.6(8) . . ?
F33A C050 C03U 113.6(8) . . ?
F33A C050 F31A 102.7(8) . . ?
F31A C050 C03U 108.1(7) . . ?
F32A C050 C03U 116.8(10) . . ?
F32A C050 F33A 112.0(9) . . ?
F32A C050 F31A 101.9(9) . . ?
C05J C051 C06T 119.9(8) . . ?
C05J C051 C06Z 121.5(8) . . ?
C06T C051 C06Z 118.5(8) . . ?
F00U C052 F01I 105.4(6) . . ?
F00U C052 C031 113.1(7) . . ?
F01F C052 F00U 107.9(8) . . ?
F01F C052 F01I 106.0(7) . . ?
F01F C052 C031 112.8(6) . . ?
F01I C052 C031 111.2(7) . . ?
C03Q C054 H054 119.0 . . ?
C05O C054 C03Q 121.9(7) . . ?
C05O C054 H054 119.0 . . ?
C03W C055 C05B 120.3(7) . . ?
C03W C055 C061 123.3(7) . . ?
C05B C055 C061 116.3(7) . . ?
C04D C056 H056 120.0 . . ?
C04H C056 C04D 120.0(7) . . ?
C04H C056 H056 120.0 . . ?
C06A C057 C03Q 119.1(7) . . ?
C06A C057 C06R 118.2(8) . . ?
C06R C057 C03Q 122.6(7) . . ?
C04D C058 C04Z 119.7(8) . . ?
C04D C058 H058 120.1 . . ?
C04Z C058 H058 120.1 . . ?
C03E C059 H059 120.8 . . ?
C05D C059 C03E 118.4(6) . . ?
C05D C059 H059 120.8 . . ?
C055 C05B H05B 120.8 . . ?
C06E C05B C055 118.3(8) . . ?
C06E C05B H05B 120.8 . . ?
C061 C05C H05C 120.0 . . ?
C06Q C05C H05C 120.0 . . ?
C06Q C05C C061 120.0(8) . . ?
C03O C05D C062 120.7(7) . . ?
C059 C05D C03O 122.4(6) . . ?
C059 C05D C062 116.8(7) . . ?
C05W C05E C05P 125.7(8) . . ?
C071 C05E C05P 116.9(8) . . ?
C071 C05E C05W 117.4(8) . . ?
N5A C5A TcA 175.5(7) . . ?
N3A C3A TcA 174.5(7) . . ?
C051 C05J H05J 120.0 . . ?
C051 C05J C061 120.1(8) . . ?
C061 C05J H05J 120.0 . . ?
C05V C05K H05K 119.9 . . ?
C067 C05K H05K 119.9 . . ?
C067 C05K C05V 120.2(8) . . ?
C04M C05L C066 118.3(7) . . ?
C06P C05L C04M 120.4(7) . . ?
C06P C05L C066 121.3(7) . . ?
C05P C05M H05M 119.4 . . ?
C077 C05M H05M 119.4 . . ?
C077 C05M C05P 121.1(9) . . ?
C054 C05O C06K 121.2(7) . . ?
C054 C05O C06P 120.6(7) . . ?
C06P C05O C06K 118.2(7) . . ?
C05M C05P C05E 118.2(8) . . ?
C05M C05P C065 118.3(8) . . ?
C065 C05P C05E 123.3(8) . . ?
F00L C05R C04A 112.0(7) . . ?
F014 C05R F00L 105.9(7) . . ?
F014 C05R F015 107.8(7) . . ?
F014 C05R C04A 112.5(7) . . ?
F015 C05R F00L 106.9(7) . . ?
F015 C05R C04A 111.3(7) . . ?
C03A C05S H05S 119.5 . . ?
C03A C05S C05Y 121.0(7) . . ?
C05Y C05S H05S 119.5 . . ?
C037 C05T H05T 120.0 . . ?
C05Y C05T C037 120.1(7) . . ?
C05Y C05T H05T 120.0 . . ?
C05K C05V C06C 120.6(8) . . ?
C07C C05V C05K 118.4(8) . . ?
C07C C05V C06C 120.6(8) . . ?
N4A C05W C05E 118.2(8) . . ?
C07B C05W N4A 119.3(7) . . ?
C07B C05W C05E 122.5(8) . . ?
F008 C05X C048 111.1(6) . . ?
F00P C05X F008 105.7(6) . . ?
F00P C05X C048 112.7(6) . . ?
F00T C05X F008 106.1(6) . . ?
F00T C05X F00P 108.6(7) . . ?
F00T C05X C048 112.3(6) . . ?
C05S C05Y C05T 119.3(7) . . ?
C05S C05Y C06F 121.3(7) . . ?
C05T C05Y C06F 119.4(8) . . ?
F17 C05Z C04Z 114.2(10) . . ?
F17 C05Z F16 101.9(9) . . ?
F16 C05Z C04Z 113.7(9) . . ?
F18 C05Z C04Z 115.8(10) . . ?
F18 C05Z F17 105.9(10) . . ?
F18 C05Z F16 103.9(10) . . ?
F17A C05Z C04Z 112.2(11) . . ?
F16A C05Z C04Z 113.4(11) . . ?
F16A C05Z F17A 102.7(10) . . ?
F18A C05Z C04Z 113.2(11) . . ?
F18A C05Z F17A 106.0(11) . . ?
F18A C05Z F16A 108.6(11) . . ?
C05C C061 C055 120.1(7) . . ?
C05C C061 C05J 119.6(8) . . ?
C05J C061 C055 119.7(7) . . ?
F01B C062 F02P 103.4(7) . . ?
F01B C062 C05D 112.0(8) . . ?
F02P C062 C05D 112.7(8) . . ?
F03G C062 F01B 106.6(8) . . ?
F03G C062 F02P 108.6(8) . . ?
F03G C062 C05D 112.9(7) . . ?
C05P C065 H065 120.2 . . ?
C05P C065 C068 119.6(8) . . ?
C068 C065 H065 120.2 . . ?
F00J C066 F00Y 105.6(7) . . ?
F00J C066 C05L 110.7(7) . . ?
F00S C066 F00J 108.7(7) . . ?
F00S C066 F00Y 108.7(7) . . ?
F00S C066 C05L 113.2(7) . . ?
F00Y C066 C05L 109.6(7) . . ?
C05K C067 C06J 122.4(9) . . ?
C05K C067 C070 119.3(10) . . ?
C06J C067 C070 118.3(10) . . ?
C065 C068 C07Z 118.3(10) . . ?
C06D C068 C065 120.7(10) . . ?
C06D C068 C07Z 120.7(11) . . ?
C057 C06A H06A 119.5 . . ?
C06V C06A C057 120.9(8) . . ?
C06V C06A H06A 119.5 . . ?
C040 C06B H06B 120.6 . . ?
C06E C06B C040 118.7(7) . . ?
C06E C06B H06B 120.6 . . ?
C06R C06C C05V 122.7(8) . . ?
C07G C06C C05V 119.4(8) . . ?
C07G C06C C06R 117.9(8) . . ?
C068 C06D H06D 120.6 . . ?
C068 C06D C077 118.7(10) . . ?
C077 C06D H06D 120.6 . . ?
F00W C06E C05B 119.3(8) . . ?
F00W C06E C06B 117.7(7) . . ?
C06B C06E C05B 123.0(7) . . ?
F02F C06F C05Y 111.1(7) . . ?
F02Y C06F F02F 106.7(9) . . ?
F02Y C06F F03C 109.1(7) . . ?
F02Y C06F C05Y 113.8(8) . . ?
F03C C06F F02F 103.4(9) . . ?
F03C C06F C05Y 112.1(9) . . ?
N4A C4A TcA 175.1(9) . . ?
Sn C30 H30D 109.5 . . ?
Sn C30 H30E 109.5 . . ?
Sn C30 H30F 109.5 . . ?
H30D C30 H30E 109.5 . . ?
H30D C30 H30F 109.5 . . ?
H30E C30 H30F 109.5 . . ?
C067 C06J H06J 121.3 . . ?
C067 C06J C06S 117.3(9) . . ?
C06S C06J H06J 121.3 . . ?
F010 C06K F01A 105.9(7) . . ?
F010 C06K F027 105.5(7) . . ?
F010 C06K C05O 114.7(7) . . ?
F01A C06K F027 105.2(8) . . ?
F01A C06K C05O 112.9(7) . . ?
F027 C06K C05O 111.9(7) . . ?
F012 C06L F02S 104.9(7) . . ?
F012 C06L C04D 113.1(7) . . ?
F012 C06L F053 107.1(8) . . ?
F02S C06L C04D 111.4(8) . . ?
F053 C06L F02S 105.9(8) . . ?
F053 C06L C04D 113.7(8) . . ?
F39 C06M C03A 117.3(10) . . ?
F39 C06M F38 111.1(10) . . ?
F39 C06M F37 98.0(9) . . ?
F38 C06M C03A 115.5(9) . . ?
F38 C06M F37 100.0(9) . . ?
F37 C06M C03A 112.1(9) . . ?
F38A C06M C03A 116.1(12) . . ?
F38A C06M F39A 105.6(11) . . ?
F38A C06M F37A 108.6(11) . . ?
F39A C06M C03A 111.4(10) . . ?
F37A C06M C03A 112.5(11) . . ?
F37A C06M F39A 101.5(11) . . ?
Sn C29 H29D 109.5 . . ?
Sn C29 H29E 109.5 . . ?
Sn C29 H29F 109.5 . . ?
H29D C29 H29E 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
C05L C06P C05O 118.6(8) . . ?
C05L C06P H06P 120.7 . . ?
C05O C06P H06P 120.7 . . ?
C05C C06Q C06T 121.5(8) . . ?
C05C C06Q C07K 118.7(9) . . ?
C06T C06Q C07K 119.7(8) . . ?
C057 C06R N3A 119.9(7) . . ?
C06C C06R N3A 119.1(7) . . ?
C06C C06R C057 121.0(8) . . ?
C06J C06S C32 117.6(10) . . ?
C07C C06S C06J 121.2(9) . . ?
C07C C06S C32 121.1(10) . . ?
C051 C06T H06T 120.5 . . ?
C06Q C06T C051 119.0(8) . . ?
C06Q C06T H06T 120.5 . . ?
F01Q C06V C06A 119.1(9) . . ?
F01Q C06V C07G 120.1(9) . . ?
C06A C06V C07G 120.7(9) . . ?
OA C1A TcA 179.0(9) . . ?
C073 C06Y H06Y 118.6 . . ?
C073 C06Y C07R 122.8(11) . . ?
C07R C06Y H06Y 118.6 . . ?
F020 C06Z F03V 105.1(9) . . ?
F020 C06Z C051 114.0(8) . . ?
F02C C06Z F020 106.2(8) . . ?
F02C C06Z F03V 106.5(8) . . ?
F02C C06Z C051 112.9(8) . . ?
F03V C06Z C051 111.5(8) . . ?
F2 C070 C067 111.9(12) . . ?
F2 C070 F3 103.9(12) . . ?
F1 C070 C067 115.8(12) . . ?
F1 C070 F2 109.7(12) . . ?
F1 C070 F3 104.9(11) . . ?
F3 C070 C067 109.8(12) . . ?
F1A C070 C067 117.3(13) . . ?
F1A C070 F3A 101.3(11) . . ?
F2A C070 C067 117.5(12) . . ?
F2A C070 F1A 103.4(12) . . ?
F2A C070 F3A 100.9(12) . . ?
F3A C070 C067 114.0(12) . . ?
C05E C071 H071 120.2 . . ?
C07I C071 C05E 119.6(8) . . ?
C07I C071 H071 120.2 . . ?
C06Y C073 C07U 117.3(12) . . ?
C06Y C073 C08E 122.2(12) . . ?
C07U C073 C08E 120.5(12) . . ?
C07B C075 H075 121.4 . . ?
C07I C075 H075 121.4 . . ?
C07I C075 C07B 117.2(9) . . ?
C05M C077 C080 118.6(10) . . ?
C05M C077 C06D 121.5(9) . . ?
C06D C077 C080 119.5(10) . . ?
C07E C07A H07A 120.1 . . ?
C07Y C07A H07A 120.1 . . ?
C07Y C07A C07E 119.8(12) . . ?
C05W C07B C075 118.3(8) . . ?
C05W C07B C07E 126.0(8) . . ?
C075 C07B C07E 115.7(8) . . ?
C05V C07C H07C 119.8 . . ?
C06S C07C C05V 120.5(8) . . ?
C06S C07C H07C 119.8 . . ?
C07A C07E C07B 119.4(10) . . ?
C07S C07E C07A 119.3(9) . . ?
C07S C07E C07B 120.8(10) . . ?
C06C C07G H07G 119.4 . . ?
C06V C07G C06C 121.2(9) . . ?
C06V C07G H07G 119.4 . . ?
C071 C07I F018 118.4(8) . . ?
C071 C07I C075 125.0(8) . . ?
C075 C07I F018 116.6(8) . . ?
F019 C07K F021 106.8(8) . . ?
F019 C07K F02M 106.2(9) . . ?
F019 C07K C06Q 113.2(8) . . ?
F021 C07K C06Q 113.0(9) . . ?
F02M C07K F021 105.4(8) . . ?
F02M C07K C06Q 111.7(8) . . ?
SnA C29A H29A 109.5 . . ?
SnA C29A H29B 109.5 . . ?
SnA C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C06Y C07R H07R 119.8 . . ?
C088 C07R C06Y 120.5(11) . . ?
C088 C07R H07R 119.8 . . ?
C07E C07S H07S 120.0 . . ?
C07E C07S C07V 120.0(11) . . ?
C07V C07S H07S 120.0 . . ?
SnA C28A H28A 109.5 . . ?
SnA C28A H28B 109.5 . . ?
SnA C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C073 C07U H07U 119.8 . . ?
C08H C07U C073 120.4(11) . . ?
C08H C07U H07U 119.8 . . ?
C07S C07V C084 121.0(11) . . ?
C07S C07V C087 120.0(12) . . ?
C084 C07V C087 118.7(10) . . ?
SnA C30A H30A 109.5 . . ?
SnA C30A H30B 109.5 . . ?
SnA C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C07A C07Y C084 123.0(13) . . ?
C07A C07Y C31 119.6(15) . . ?
C084 C07Y C31 117.4(13) . . ?
F9 C07Z F8 108.0(12) . . ?
F9 C07Z C068 113.8(11) . . ?
F9 C07Z F7 107.5(11) . . ?
F8 C07Z C068 108.4(11) . . ?
F7 C07Z F8 105.4(10) . . ?
F7 C07Z C068 113.3(12) . . ?
F7A C07Z C068 113.7(15) . . ?
F7A C07Z F9A 98.2(15) . . ?
F8A C07Z C068 126.0(18) . . ?
F8A C07Z F7A 106.2(15) . . ?
F8A C07Z F9A 104.3(17) . . ?
F9A C07Z C068 104.3(15) . . ?
C07V C084 H084 121.6 . . ?
C07Y C084 C07V 116.9(10) . . ?
C07Y C084 H084 121.6 . . ?
F22 C087 F24 95.7(14) . . ?
F22 C087 C07V 120.0(14) . . ?
F22 C087 F23 100.5(11) . . ?
C07V C087 F24 119.7(11) . . ?
F23 C087 F24 94.1(13) . . ?
F23 C087 C07V 121.1(15) . . ?
F22A C087 C07V 109.6(12) . . ?
F22A C087 F23A 105.2(10) . . ?
F23A C087 C07V 108.2(13) . . ?
F24A C087 C07V 109.2(11) . . ?
F24A C087 F22A 119.1(16) . . ?
F24A C087 F23A 104.9(11) . . ?
C07R C088 H088 119.7 . . ?
C07R C088 C08H 120.6(13) . . ?
C08H C088 H088 119.7 . . ?
C073 C08E H08A 109.5 . . ?
C073 C08E H08B 109.5 . . ?
C073 C08E H08C 109.5 . . ?
H08A C08E H08B 109.5 . . ?
H08A C08E H08C 109.5 . . ?
H08B C08E H08C 109.5 . . ?
C08P C08G H08G 119.3 . . ?
C093 C08G H08G 119.3 . . ?
C093 C08G C08P 121.4(17) . . ?
C07U C08H H08H 120.8 . . ?
C088 C08H C07U 118.5(12) . . ?
C088 C08H H08H 120.8 . . ?
C08R C08O H08O 119.1 . . ?
C095 C08O H08O 119.1 . . ?
C095 C08O C08R 121.8(17) . . ?
C08G C08P H08P 120.1 . . ?
C08R C08P C08G 119.8(17) . . ?
C08R C08P H08P 120.1 . . ?
C08O C08R H08R 121.5 . . ?
C08P C08R C08O 117.1(17) . . ?
C08P C08R H08R 121.5 . . ?
C08G C093 C095 122.3(18) . . ?
C08G C093 C47 125(2) . . ?
C095 C093 C47 113(2) . . ?
C08O C095 C093 117.4(18) . . ?
C08O C095 H095 121.3 . . ?
C093 C095 H095 121.3 . . ?
F15 C31 C07Y 117.0(18) . . ?
F15 C31 F14 106.4(17) . . ?
F15 C31 F13 109.5(18) . . ?
F14 C31 C07Y 108.4(18) . . ?
F13 C31 C07Y 111.3(17) . . ?
F13 C31 F14 103.1(14) . . ?
F15A C31 C07Y 112.5(17) . . ?
F13A C31 C07Y 126(2) . . ?
F13A C31 F15A 103.1(18) . . ?
F13A C31 F14A 104.5(17) . . ?
F14A C31 C07Y 111.0(18) . . ?
F14A C31 F15A 95.5(17) . . ?
C093 C47 H47A 109.5 . . ?
C093 C47 H47B 109.5 . . ?
C093 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
F11 C32 C06S 118.3(14) . . ?
F11 C32 F12 99.2(12) . . ?
C06S C32 F12 106.5(13) . . ?
C06S C32 F10A 107.8(12) . . ?
F10 C32 F11 111.8(14) . . ?
F10 C32 C06S 116.2(13) . . ?
F10 C32 F12 101.5(13) . . ?
F12A C32 C06S 121.1(15) . . ?
F12A C32 F10A 96.5(14) . . ?
F12A C32 F11A 112.0(14) . . ?
F11A C32 C06S 118.2(15) . . ?
F11A C32 F10A 94.7(14) . . ?
C35 O8 C34 122(2) . . ?
H33A C33 H33B 107.2 . . ?
C36 C33 H33A 107.9 . . ?
C36 C33 H33B 107.9 . . ?
C36 C33 C35 117.8(19) . . ?
C35 C33 H33A 107.9 . . ?
C35 C33 H33B 107.9 . . ?
C33 C36 H36A 109.8 . . ?
C33 C36 H36B 109.8 . . ?
C33 C36 C34 109.4(19) . . ?
H36A C36 H36B 108.3 . . ?
C34 C36 H36A 109.8 . . ?
C34 C36 H36B 109.8 . . ?
O8 C35 C33 91.5(19) . . ?
O8 C35 H35A 113.4 . . ?
O8 C35 H35B 113.4 . . ?
C33 C35 H35A 113.4 . . ?
C33 C35 H35B 113.4 . . ?
H35A C35 H35B 110.7 . . ?
O8 C34 H34A 112.0 . . ?
O8 C34 H34B 112.0 . . ?
C36 C34 O8 99(2) . . ?
C36 C34 H34A 112.0 . . ?
C36 C34 H34B 112.0 . . ?
H34A C34 H34B 109.7 . . ?
N5 C6 C7 118.1(5) . . ?
N5 C6 C11 120.5(5) . . ?
C7 C6 C11 121.4(5) . . ?
C6 C7 C20 124.3(5) . . ?
C8 C7 C6 118.4(5) . . ?
C8 C7 C20 117.3(5) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 C7 118.9(6) . . ?
C9 C8 H8 120.5 . . ?
F009 C9 C8 118.1(6) . . ?
F009 C9 C10 118.8(6) . . ?
C10 C9 C8 123.1(6) . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.9(6) . . ?
C11 C10 H10 120.1 . . ?
C6 C11 C12 123.4(5) . . ?
C10 C11 C6 118.3(6) . . ?
C10 C11 C12 118.4(5) . . ?
C13 C12 C11 122.1(6) . . ?
C19 C12 C11 119.6(5) . . ?
C19 C12 C13 118.1(6) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.3(6) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 119.3(6) . . ?
C16 C14 C13 121.3(6) . . ?
C16 C14 C15 119.4(6) . . ?
F00A C15 C14 112.2(5) . . ?
F00B C15 F00A 108.0(6) . . ?
F00B C15 F00V 105.6(6) . . ?
F00B C15 C14 113.8(6) . . ?
F00V C15 F00A 104.2(6) . . ?
F00V C15 C14 112.3(6) . . ?
C14 C16 H16 120.5 . . ?
C17 C16 C14 118.9(6) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 C18 118.6(6) . . ?
C16 C17 C19 120.3(6) . . ?
C19 C17 C18 121.1(6) . . ?
F35 C18 F34 98.6(10) . . ?
F35 C18 C17 109.3(8) . . ?
F36 C18 F35 110.5(10) . . ?
F36 C18 F34 107.2(8) . . ?
F36 C18 C17 121.0(10) . . ?
F34 C18 C17 107.8(8) . . ?
C17 C18 F36A 105.9(8) . . ?
F35A C18 C17 119.6(8) . . ?
F35A C18 F34A 112.8(9) . . ?
F35A C18 F36A 100.8(9) . . ?
F34A C18 C17 114.4(8) . . ?
F34A C18 F36A 100.1(8) . . ?
C12 C19 C17 121.0(6) . . ?
C12 C19 H19 119.5 . . ?
C17 C19 H19 119.5 . . ?
C21 C20 C7 121.3(5) . . ?
C21 C20 C27 118.9(5) . . ?
C27 C20 C7 119.5(5) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.7(6) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C23 120.6(5) . . ?
C21 C22 C24 120.7(6) . . ?
C24 C22 C23 118.6(5) . . ?
F005 C23 F007 104.8(5) . . ?
F005 C23 C22 111.8(6) . . ?
F007 C23 C22 111.9(6) . . ?
F00E C23 F005 108.7(6) . . ?
F00E C23 F007 106.5(6) . . ?
F00E C23 C22 112.8(5) . . ?
C22 C24 H24 120.7 . . ?
C22 C24 C25 118.7(6) . . ?
C25 C24 H24 120.7 . . ?
C24 C25 C26 118.5(6) . . ?
C27 C25 C24 120.7(6) . . ?
C27 C25 C26 120.8(6) . . ?
F01C C26 C25 113.6(6) . . ?
F02V C26 F01C 106.6(7) . . ?
F02V C26 F03D 105.2(7) . . ?
F02V C26 C25 113.0(7) . . ?
F03D C26 F01C 105.0(7) . . ?
F03D C26 C25 112.7(7) . . ?
C20 C27 H27 119.9 . . ?
C25 C27 C20 120.2(6) . . ?
C25 C27 H27 119.9 . . ?
N5A C6A C7A 118.1(8) . . ?
N5A C6A C11A 119.3(9) . . ?
C7A C6A C11A 122.6(9) . . ?
C6A C7A C8A 118.5(9) . . ?
C6A C7A C20A 124.2(7) . . ?
C8A C7A C20A 117.0(9) . . ?
C7A C8A H8A 121.3 . . ?
C9A C8A C7A 117.4(11) . . ?
C9A C8A H8A 121.3 . . ?
F07O C9A C8A 117.1(14) . . ?
F07O C9A C10A 118.9(13) . . ?
C8A C9A C10A 124.0(12) . . ?
C9A C10A H10A 119.7 . . ?
C9A C10A C11A 120.5(12) . . ?
C11A C10A H10A 119.7 . . ?
C6A C11A C12A 123.7(12) . . ?
C10A C11A C6A 117.0(11) . . ?
C10A C11A C12A 118.8(13) . . ?
C13A C12A C11A 122.5(17) . . ?
C19A C12A C11A 120.7(17) . . ?
C19A C12A C13A 115.9(16) . . ?
C12A C13A H13A 120.9 . . ?
C14A C13A C12A 118.2(18) . . ?
C14A C13A H13A 120.9 . . ?
C13A C14A C15A 117.9(18) . . ?
C13A C14A C16A 126.1(18) . . ?
C16A C14A C15A 115.4(17) . . ?
F27 C15A F26 105.6(13) . . ?
F27 C15A C14A 114.8(17) . . ?
F42 C15A F27 110.2(15) . . ?
F42 C15A F26 102.5(12) . . ?
F42 C15A C14A 113.9(17) . . ?
F26 C15A C14A 108.7(15) . . ?
C14A C16A H16A 122.3 . . ?
C17A C16A C14A 115.3(18) . . ?
C17A C16A H16A 122.3 . . ?
C16A C17A C18A 120.1(19) . . ?
C16A C17A C19A 120.7(19) . . ?
C18A C17A C19A 118(2) . . ?
F41 C18A F25 99(2) . . ?
F41 C18A C17A 121(2) . . ?
F40 C18A F41 102(2) . . ?
F40 C18A F25 95.8(17) . . ?
F40 C18A C17A 122(3) . . ?
C17A C18A F25 113(2) . . ?
C12A C19A C17A 123.6(18) . . ?
C12A C19A H19A 118.2 . . ?
C17A C19A H19A 118.2 . . ?
C21A C20A C7A 120.7(8) . . ?
C27A C20A C7A 119.1(8) . . ?
C27A C20A C21A 120.0(8) . . ?
C20A C21A H21A 120.9 . . ?
C20A C21A C22A 118.1(8) . . ?
C22A C21A H21A 120.9 . . ?
C21A C22A C23A 118.8(8) . . ?
C24A C22A C21A 123.2(8) . . ?
C24A C22A C23A 117.9(8) . . ?
F02X C23A F03J 107.6(10) . . ?
F02X C23A F05Q 107.5(10) . . ?
F02X C23A C22A 113.8(8) . . ?
F03J C23A F05Q 103.0(9) . . ?
F03J C23A C22A 113.8(9) . . ?
F05Q C23A C22A 110.5(10) . . ?
C22A C24A H24A 121.5 . . ?
C22A C24A C25A 117.0(9) . . ?
C25A C24A H24A 121.5 . . ?
C24A C25A C26A 120.4(10) . . ?
C27A C25A C24A 120.8(8) . . ?
C27A C25A C26A 118.7(10) . . ?
F21 C26A F19 97.7(12) . . ?
F21 C26A C25A 118.5(12) . . ?
F20 C26A F21 109.4(10) . . ?
F20 C26A F19 98.7(11) . . ?
F20 C26A C25A 118.3(12) . . ?
C25A C26A F19 110.2(11) . . ?
C25A C26A F20A 106.4(13) . . ?
F21A C26A C25A 110.2(14) . . ?
F21A C26A F20A 102.3(13) . . ?
F19A C26A C25A 115.2(14) . . ?
F19A C26A F21A 116.7(18) . . ?
F19A C26A F20A 104.5(13) . . ?
C20A C27A C25A 120.7(8) . . ?
C20A C27A H27A 119.7 . . ?
C25A C27A H27A 119.7 . . ?

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
F006 C044 C04X C01R -179.1(6) . . . . ?
F009 C9 C10 C11 179.9(6) . . . . ?
N5 C6 C7 C8 -175.5(6) . . . . ?
N5 C6 C7 C20 5.4(9) . . . . ?
N5 C6 C11 C10 176.8(6) . . . . ?
N5 C6 C11 C12 -2.9(9) . . . . ?
N4 C01L C01R C029 9.5(9) . . . . ?
N4 C01L C01R C04X -174.5(6) . . . . ?
N4 C01L C02J C02Q -6.1(9) . . . . ?
N4 C01L C02J C033 175.5(6) . . . . ?
C01E C01U C025 C01X -168.4(6) . . . . ?
C01E C01U C02L C02Z 169.0(6) . . . . ?
C01E C03L C04V F00K 179.7(6) . . . . ?
C01E C03L C04V C041 -1.7(12) . . . . ?
C3 N3 C03P C03H 143(2) . . . . ?
C3 N3 C03P C03K -36(3) . . . . ?
C01L C01R C029 C01M 50.9(9) . . . . ?
C01L C01R C029 C02R -139.3(7) . . . . ?
C01L C01R C04X C044 -0.8(10) . . . . ?
C01L C02J C02Q C02G 135.1(7) . . . . ?
C01L C02J C02Q C038 -49.8(9) . . . . ?
C01L C02J C033 C044 -1.1(10) . . . . ?
C01M C029 C02R C04A 1.5(10) . . . . ?
C01M C032 C042 C04A -0.1(10) . . . . ?
C01M C032 C04C F30 164.8(9) . . . . ?
C01M C032 C04C F28 -78.2(11) . . . . ?
C01M C032 C04C F29 43.3(12) . . . . ?
C01M C032 C04C F28A -45.2(12) . . . . ?
C01M C032 C04C F30A -168.7(8) . . . . ?
C01M C032 C04C F29A 73.5(10) . . . . ?
C5 N5 C6 C7 139(2) . . . . ?
C5 N5 C6 C11 -39(2) . . . . ?
F01Q C06V C07G C06C 179.5(9) . . . . ?
C01R C01L C02J C02Q 177.7(6) . . . . ?
C01R C01L C02J C033 -0.7(9) . . . . ?
C01R C029 C02R C04A -168.5(6) . . . . ?
C01U C01E C03L C04V 174.7(6) . . . . ?
C01U C01E C03N N2 8.3(9) . . . . ?
C01U C01E C03N C02B -171.7(6) . . . . ?
C01U C02L C02Z C03R -0.4(10) . . . . ?
C01U C02L C02Z C04N -174.4(6) . . . . ?
N2A C03W C040 C04H -5.5(11) . . . . ?
N2A C03W C040 C06B 175.1(7) . . . . ?
N2A C03W C055 C05B -174.7(7) . . . . ?
N2A C03W C055 C061 4.1(11) . . . . ?
C022 C028 C03U C03Z -3.6(11) . . . . ?
C022 C028 C03U C050 176.7(7) . . . . ?
C022 C02B C03N N2 -8.1(9) . . . . ?
C022 C02B C03N C01E 171.9(6) . . . . ?
C022 C02B C041 C04V -175.8(6) . . . . ?
C022 C03B C048 C03Z -1.3(11) . . . . ?
C022 C03B C048 C05X 177.8(6) . . . . ?
C024 C02N C03K C03M 112.9(8) . . . . ?
C024 C02N C03K C03P -61.0(9) . . . . ?
C024 C02N C03O C05D 0.7(10) . . . . ?
C024 C03E C04W F00C 55.1(9) . . . . ?
C024 C03E C04W F00I 173.0(7) . . . . ?
C024 C03E C04W F017 -62.4(9) . . . . ?
C024 C03E C059 C05D 1.0(11) . . . . ?
C025 C01U C02L C02Z -1.0(9) . . . . ?
C025 C01X C03R C02Z -0.4(10) . . . . ?
C025 C01X C04L F00F 31.7(9) . . . . ?
C025 C01X C04L F00O 154.0(7) . . . . ?
C025 C01X C04L F00Z -85.8(9) . . . . ?
C028 C022 C02B C03N -55.5(9) . . . . ?
C028 C022 C02B C041 120.8(7) . . . . ?
C028 C022 C03B C048 -0.7(10) . . . . ?
C028 C03U C03Z C048 1.5(11) . . . . ?
C028 C03U C050 F32 -15.3(12) . . . . ?
C028 C03U C050 F31 112.1(11) . . . . ?
C028 C03U C050 F33 -125.5(9) . . . . ?
C028 C03U C050 F33A -158.9(10) . . . . ?
C028 C03U C050 F31A 87.8(9) . . . . ?
C028 C03U C050 F32A -26.2(13) . . . . ?
C029 C01M C032 C042 1.4(10) . . . . ?
C029 C01M C032 C04C -172.7(7) . . . . ?
C029 C01R C04X C044 175.5(7) . . . . ?
C029 C02R C04A C042 -0.2(11) . . . . ?
C029 C02R C04A C05R 173.9(7) . . . . ?
C02B C022 C028 C03U -169.8(6) . . . . ?
C02B C022 C03B C048 172.4(6) . . . . ?
C02B C041 C04V F00K -179.0(6) . . . . ?
C02B C041 C04V C03L 2.4(11) . . . . ?
C02G C02Q C038 C03I 2.6(9) . . . . ?
C02G C031 C04O C03I 1.2(10) . . . . ?
C02G C031 C052 F00U 22.1(10) . . . . ?
C02G C031 C052 F01F -100.6(9) . . . . ?
C02G C031 C052 F01I 140.5(7) . . . . ?
C02J C01L C01R C029 -174.4(6) . . . . ?
C02J C01L C01R C04X 1.7(9) . . . . ?
C02J C02Q C038 C03I -172.5(6) . . . . ?
C02J C033 C044 F006 -179.9(6) . . . . ?
C02J C033 C044 C04X 2.0(11) . . . . ?
C02L C01U C025 C01X 1.8(9) . . . . ?
C02L C02Z C03R C01X 1.1(10) . . . . ?
C02L C02Z C04N F013 -33.6(9) . . . . ?
C02L C02Z C04N F01J -157.0(7) . . . . ?
C02L C02Z C04N F02I 84.6(8) . . . . ?
C02N C024 C03E C04W 173.9(6) . . . . ?
C02N C024 C03E C059 -2.2(10) . . . . ?
C02N C03K C03M C04Y -173.9(7) . . . . ?
C02N C03K C03P N3 -9.0(10) . . . . ?
C02N C03K C03P C03H 172.2(6) . . . . ?
C02N C03O C05D C059 -1.8(11) . . . . ?
C02N C03O C05D C062 177.0(8) . . . . ?
C02Q C02G C031 C04O -0.6(10) . . . . ?
C02Q C02G C031 C052 177.7(6) . . . . ?
C02Q C02J C033 C044 -179.7(6) . . . . ?
C02Q C038 C03I C04K 178.0(6) . . . . ?
C02Q C038 C03I C04O -2.1(10) . . . . ?
C02R C04A C05R F00L 34.7(10) . . . . ?
C02R C04A C05R F014 153.9(7) . . . . ?
C02R C04A C05R F015 -84.9(9) . . . . ?
C031 C02G C02Q C02J 174.0(6) . . . . ?
C031 C02G C02Q C038 -1.3(9) . . . . ?
C032 C01M C029 C01R 167.6(6) . . . . ?
C032 C01M C029 C02R -2.0(10) . . . . ?
C032 C042 C04A C02R -0.4(11) . . . . ?
C032 C042 C04A C05R -174.6(7) . . . . ?
C033 C02J C02Q C02G -46.5(9) . . . . ?
C033 C02J C02Q C038 128.7(7) . . . . ?
C033 C044 C04X C01R -1.0(12) . . . . ?
N5A C6A C7A C8A 178.4(9) . . . . ?
N5A C6A C7A C20A 4.8(13) . . . . ?
N5A C6A C11A C10A 179.3(11) . . . . ?
N5A C6A C11A C12A -8.9(18) . . . . ?
C037 C03H C03P N3 5.9(10) . . . . ?
C037 C03H C03P C03K -175.3(7) . . . . ?
C037 C03H C04I C04Y 177.8(8) . . . . ?
C037 C05T C05Y C05S -3.2(11) . . . . ?
C037 C05T C05Y C06F 176.5(7) . . . . ?
C038 C03I C04K F00G -34.1(9) . . . . ?
C038 C03I C04K F00H 81.0(8) . . . . ?
C038 C03I C04K F01P -155.0(7) . . . . ?
C038 C03I C04O C031 0.2(10) . . . . ?
C03A C05S C05Y C05T 2.4(12) . . . . ?
C03A C05S C05Y C06F -177.3(8) . . . . ?
C03B C022 C028 C03U 3.1(10) . . . . ?
C03B C022 C02B C03N 131.7(7) . . . . ?
C03B C022 C02B C041 -52.0(9) . . . . ?
C03B C048 C05X F008 47.2(9) . . . . ?
C03B C048 C05X F00P -71.2(9) . . . . ?
C03B C048 C05X F00T 165.8(7) . . . . ?
C03E C024 C02N C03K -171.7(6) . . . . ?
C03E C024 C02N C03O 1.3(10) . . . . ?
C03E C059 C05D C03O 1.0(11) . . . . ?
C03E C059 C05D C062 -177.9(7) . . . . ?
C2 N2 C03N C01E 81(2) . . . . ?
C2 N2 C03N C02B -99(2) . . . . ?
C03H C037 C04T C03A -173.0(7) . . . . ?
C03H C037 C05T C05Y 176.8(6) . . . . ?
C03H C04I C04Y F00R 179.3(7) . . . . ?
C03H C04I C04Y C03M -3.0(13) . . . . ?
C03K C02N C03O C05D 173.5(7) . . . . ?
C03K C03M C04Y F00R 179.8(7) . . . . ?
C03K C03M C04Y C04I 2.1(13) . . . . ?
C03L C01E C01U C025 36.6(8) . . . . ?
C03L C01E C01U C02L -133.3(7) . . . . ?
C03L C01E C03N N2 -175.0(6) . . . . ?
C03L C01E C03N C02B 5.0(9) . . . . ?
C03M C03K C03P N3 177.2(6) . . . . ?
C03M C03K C03P C03H -1.6(10) . . . . ?
C03N C01E C01U C025 -146.7(6) . . . . ?
C03N C01E C01U C02L 43.4(9) . . . . ?
C03N C01E C03L C04V -2.1(10) . . . . ?
C03N C02B C041 C04V 0.6(10) . . . . ?
C03O C02N C03K C03M -59.8(9) . . . . ?
C03O C02N C03K C03P 126.3(7) . . . . ?
C03O C05D C062 F01B 20.7(12) . . . . ?
C03O C05D C062 F02P -95.4(10) . . . . ?
C03O C05D C062 F03G 141.1(9) . . . . ?
C03P C03H C04I C04Y 1.6(11) . . . . ?
C03P C03K C03M C04Y 0.2(11) . . . . ?
C03Q C04M C05L C066 178.0(7) . . . . ?
C03Q C04M C05L C06P -2.0(11) . . . . ?
C03Q C054 C05O C06K 176.4(7) . . . . ?
C03Q C054 C05O C06P -1.4(11) . . . . ?
C03Q C057 C06A C06V -175.5(8) . . . . ?
C03Q C057 C06R N3A -9.3(11) . . . . ?
C03Q C057 C06R C06C 174.3(7) . . . . ?
C03R C01X C025 C01U -1.1(10) . . . . ?
C03R C01X C04L F00F -154.8(7) . . . . ?
C03R C01X C04L F00O -32.5(10) . . . . ?
C03R C01X C04L F00Z 87.8(9) . . . . ?
C03R C02Z C04N F013 152.3(7) . . . . ?
C03R C02Z C04N F01J 29.0(10) . . . . ?
C03R C02Z C04N F02I -89.5(8) . . . . ?
C03U C03Z C048 C03B 0.9(11) . . . . ?
C03U C03Z C048 C05X -178.2(7) . . . . ?
C03W C040 C04H C04S 126.6(8) . . . . ?
C03W C040 C04H C056 -59.6(10) . . . . ?
C03W C040 C06B C06E 1.0(12) . . . . ?
C03W C055 C05B C06E -1.7(12) . . . . ?
C03W C055 C061 C05C -132.3(8) . . . . ?
C03W C055 C061 C05J 56.4(11) . . . . ?
C03Z C03U C050 F32 165.0(9) . . . . ?
C03Z C03U C050 F31 -67.6(12) . . . . ?
C03Z C03U C050 F33 54.8(11) . . . . ?
C03Z C03U C050 F33A 21.4(13) . . . . ?
C03Z C03U C050 F31A -91.9(9) . . . . ?
C03Z C03U C050 F32A 154.1(9) . . . . ?
C03Z C048 C05X F008 -133.7(7) . . . . ?
C03Z C048 C05X F00P 108.0(8) . . . . ?
C03Z C048 C05X F00T -15.1(10) . . . . ?
C040 C03W C055 C05B 3.0(11) . . . . ?
C040 C03W C055 C061 -178.2(7) . . . . ?
C040 C04H C04S C04Z 172.9(7) . . . . ?
C040 C04H C056 C04D -172.0(7) . . . . ?
C040 C06B C06E F00W 178.2(7) . . . . ?
C040 C06B C06E C05B 0.3(13) . . . . ?
C041 C02B C03N N2 175.7(6) . . . . ?
C041 C02B C03N C01E -4.3(9) . . . . ?
C042 C032 C04C F30 -9.2(13) . . . . ?
C042 C032 C04C F28 107.7(10) . . . . ?
C042 C032 C04C F29 -130.7(10) . . . . ?
C042 C032 C04C F28A 140.7(9) . . . . ?
C042 C032 C04C F30A 17.2(12) . . . . ?
C042 C032 C04C F29A -100.6(10) . . . . ?
C042 C04A C05R F00L -151.1(7) . . . . ?
C042 C04A C05R F014 -31.8(10) . . . . ?
C042 C04A C05R F015 89.3(9) . . . . ?
N4A C05W C07B C075 177.4(9) . . . . ?
N4A C05W C07B C07E -4.6(15) . . . . ?
C04C C032 C042 C04A 173.7(7) . . . . ?
C04H C040 C06B C06E -178.5(7) . . . . ?
C04H C04S C04Z C058 -0.3(11) . . . . ?
C04H C04S C04Z C05Z 179.4(8) . . . . ?
C04I C03H C03P N3 -178.1(6) . . . . ?
C04I C03H C03P C03K 0.7(10) . . . . ?
C04K C03I C04O C031 -179.9(7) . . . . ?
C04L C01X C025 C01U 172.3(6) . . . . ?
C04L C01X C03R C02Z -173.7(6) . . . . ?
C04M C03Q C054 C05O -0.3(11) . . . . ?
C04M C03Q C057 C06A 126.9(8) . . . . ?
C04M C03Q C057 C06R -50.8(11) . . . . ?
C04M C05L C066 F00J 56.4(10) . . . . ?
C04M C05L C066 F00S 178.8(7) . . . . ?
C04M C05L C066 F00Y -59.6(9) . . . . ?
C04M C05L C06P C05O 0.4(11) . . . . ?
C04N C02Z C03R C01X 174.9(6) . . . . ?
C04O C031 C052 F00U -159.6(7) . . . . ?
C04O C031 C052 F01F 77.7(10) . . . . ?
C04O C031 C052 F01I -41.2(10) . . . . ?
C04O C03I C04K F00G 145.9(7) . . . . ?
C04O C03I C04K F00H -98.9(8) . . . . ?
C04O C03I C04K F01P 25.1(10) . . . . ?
C04S C04H C056 C04D 1.8(10) . . . . ?
C04S C04Z C058 C04D 0.8(12) . . . . ?
C04S C04Z C05Z F17 105.9(11) . . . . ?
C04S C04Z C05Z F16 -137.7(10) . . . . ?
C04S C04Z C05Z F18 -17.5(15) . . . . ?
C04S C04Z C05Z F17A 25.8(15) . . . . ?
C04S C04Z C05Z F16A 141.6(11) . . . . ?
C04S C04Z C05Z F18A -94.1(13) . . . . ?
C04T C037 C03H C03P -76.4(10) . . . . ?
C04T C037 C03H C04I 107.6(8) . . . . ?
C04T C037 C05T C05Y 0.5(11) . . . . ?
C04T C03A C05S C05Y 1.2(13) . . . . ?
C04T C03A C06M F39 78.7(14) . . . . ?
C04T C03A C06M F38 -147.2(11) . . . . ?
C04T C03A C06M F37 -33.6(13) . . . . ?
C04T C03A C06M F38A -69.5(14) . . . . ?
C04T C03A C06M F39A 51.3(15) . . . . ?
C04T C03A C06M F37A 164.5(11) . . . . ?
C04W C03E C059 C05D -174.9(7) . . . . ?
C04X C01R C029 C01M -125.2(7) . . . . ?
C04X C01R C029 C02R 44.6(9) . . . . ?
C050 C03U C03Z C048 -178.8(7) . . . . ?
C051 C05J C061 C055 171.1(7) . . . . ?
C051 C05J C061 C05C -0.3(12) . . . . ?
C052 C031 C04O C03I -177.1(7) . . . . ?
C054 C03Q C04M C05L 2.0(11) . . . . ?
C054 C03Q C057 C06A -48.2(11) . . . . ?
C054 C03Q C057 C06R 134.0(8) . . . . ?
C054 C05O C06K F010 18.0(11) . . . . ?
C054 C05O C06K F01A 139.5(8) . . . . ?
C054 C05O C06K F027 -102.0(9) . . . . ?
C054 C05O C06P C05L 1.4(11) . . . . ?
C055 C03W C040 C04H 176.8(7) . . . . ?
C055 C03W C040 C06B -2.6(11) . . . . ?
C055 C05B C06E F00W -177.8(7) . . . . ?
C055 C05B C06E C06B 0.0(13) . . . . ?
C056 C04D C058 C04Z 0.0(12) . . . . ?
C056 C04D C06L F012 60.6(11) . . . . ?
C056 C04D C06L F02S -57.3(10) . . . . ?
C056 C04D C06L F053 -176.9(8) . . . . ?
C056 C04H C04S C04Z -1.0(10) . . . . ?
C057 C03Q C04M C05L -173.4(7) . . . . ?
C057 C03Q C054 C05O 175.0(7) . . . . ?
C057 C06A C06V F01Q -179.6(8) . . . . ?
C057 C06A C06V C07G -1.2(15) . . . . ?
C058 C04D C056 C04H -1.4(11) . . . . ?
C058 C04D C06L F012 -119.6(9) . . . . ?
C058 C04D C06L F02S 122.5(9) . . . . ?
C058 C04D C06L F053 2.8(12) . . . . ?
C058 C04Z C05Z F17 -74.4(13) . . . . ?
C058 C04Z C05Z F16 42.0(14) . . . . ?
C058 C04Z C05Z F18 162.2(10) . . . . ?
C058 C04Z C05Z F17A -154.5(11) . . . . ?
C058 C04Z C05Z F16A -38.7(15) . . . . ?
C058 C04Z C05Z F18A 85.6(14) . . . . ?
C059 C03E C04W F00C -128.8(7) . . . . ?
C059 C03E C04W F00I -10.9(10) . . . . ?
C059 C03E C04W F017 113.7(8) . . . . ?
C059 C05D C062 F01B -160.4(8) . . . . ?
C059 C05D C062 F02P 83.5(9) . . . . ?
C059 C05D C062 F03G -40.0(13) . . . . ?
C05B C055 C061 C05C 46.6(10) . . . . ?
C05B C055 C061 C05J -124.7(8) . . . . ?
C05C C06Q C06T C051 -0.4(13) . . . . ?
C05C C06Q C07K F019 38.5(12) . . . . ?
C05C C06Q C07K F021 160.1(9) . . . . ?
C05C C06Q C07K F02M -81.3(11) . . . . ?
C05E C05P C065 C068 171.0(8) . . . . ?
C05E C05W C07B C075 -3.3(15) . . . . ?
C05E C05W C07B C07E 174.7(9) . . . . ?
C05E C071 C07I F018 179.3(8) . . . . ?
C05E C071 C07I C075 -1.0(15) . . . . ?
F5 C080 C077 C05M 36.7(18) . . . . ?
F5 C080 C077 C06D -150.6(13) . . . . ?
C5A N5A C6A C7A 161(5) . . . . ?
C5A N5A C6A C11A -19(5) . . . . ?
C3A N3A C06R C057 -51(3) . . . . ?
C3A N3A C06R C06C 126(2) . . . . ?
C05J C051 C06T C06Q -1.7(13) . . . . ?
C05J C051 C06Z F020 5.0(13) . . . . ?
C05J C051 C06Z F02C -116.4(10) . . . . ?
C05J C051 C06Z F03V 123.7(10) . . . . ?
C05K C05V C06C C06R -117.0(9) . . . . ?
C05K C05V C06C C07G 61.4(11) . . . . ?
C05K C05V C07C C06S 0.6(13) . . . . ?
C05K C067 C06J C06S -1.1(14) . . . . ?
C05K C067 C070 F2 56.9(17) . . . . ?
C05K C067 C070 F1 -176.5(13) . . . . ?
C05K C067 C070 F3 -57.9(15) . . . . ?
C05K C067 C070 F1A 138.1(13) . . . . ?
C05K C067 C070 F2A 14(2) . . . . ?
C05K C067 C070 F3A -103.9(14) . . . . ?
C05M C05P C065 C068 -3.2(12) . . . . ?
C05P C05E C05W N4A 2.6(14) . . . . ?
C05P C05E C05W C07B -176.7(9) . . . . ?
C05P C05E C071 C07I 179.1(8) . . . . ?
C05P C05M C077 C080 174.1(9) . . . . ?
C05P C05M C077 C06D 1.5(14) . . . . ?
C05P C065 C068 C06D 2.0(14) . . . . ?
C05P C065 C068 C07Z -171.8(9) . . . . ?
C05S C03A C04T C037 -4.0(12) . . . . ?
C05S C03A C06M F39 -98.8(12) . . . . ?
C05S C03A C06M F38 35.2(16) . . . . ?
C05S C03A C06M F37 148.9(9) . . . . ?
C05S C03A C06M F38A 112.9(13) . . . . ?
C05S C03A C06M F39A -126.2(12) . . . . ?
C05S C03A C06M F37A -13.0(16) . . . . ?
C05S C05Y C06F F02F 133.5(9) . . . . ?
C05S C05Y C06F F02Y 13.1(13) . . . . ?
C05S C05Y C06F F03C -111.3(10) . . . . ?
C05T C037 C03H C03P 107.4(8) . . . . ?
C05T C037 C03H C04I -68.6(9) . . . . ?
C05T C037 C04T C03A 3.2(11) . . . . ?
C05T C05Y C06F F02F -46.2(12) . . . . ?
C05T C05Y C06F F02Y -166.6(8) . . . . ?
C05T C05Y C06F F03C 69.0(11) . . . . ?
F4 C080 C077 C05M -91.7(16) . . . . ?
F4 C080 C077 C06D 81.1(17) . . . . ?
C05V C05K C067 C06J 2.3(14) . . . . ?
C05V C05K C067 C070 -176.2(10) . . . . ?
C05V C06C C06R N3A 5.3(12) . . . . ?
C05V C06C C06R C057 -178.3(7) . . . . ?
C05V C06C C07G C06V 179.4(9) . . . . ?
C05W C05E C05P C05M -139.7(9) . . . . ?
C05W C05E C05P C065 46.1(13) . . . . ?
C05W C05E C071 C07I 1.5(13) . . . . ?
C05W C07B C07E C07A 126.8(11) . . . . ?
C05W C07B C07E C07S -61.4(13) . . . . ?
C05Z C04Z C058 C04D -178.9(9) . . . . ?
C061 C055 C05B C06E 179.4(7) . . . . ?
C061 C05C C06Q C06T 2.1(13) . . . . ?
C061 C05C C06Q C07K 178.5(8) . . . . ?
C065 C068 C06D C077 0.9(14) . . . . ?
C065 C068 C07Z F9 64.5(15) . . . . ?
C065 C068 C07Z F8 -175.3(9) . . . . ?
C065 C068 C07Z F7 -58.7(15) . . . . ?
C065 C068 C07Z F7A -21.4(19) . . . . ?
C065 C068 C07Z F8A -155.5(19) . . . . ?
C065 C068 C07Z F9A 84.4(16) . . . . ?
C066 C05L C06P C05O -179.6(7) . . . . ?
C067 C05K C05V C06C -175.4(8) . . . . ?
C067 C05K C05V C07C -2.0(13) . . . . ?
C067 C06J C06S C07C -0.4(15) . . . . ?
C067 C06J C06S C32 175.8(11) . . . . ?
C068 C06D C077 C080 -175.2(10) . . . . ?
C068 C06D C077 C05M -2.7(15) . . . . ?
C06A C057 C06R N3A 172.9(7) . . . . ?
C06A C057 C06R C06C -3.5(12) . . . . ?
C06A C06V C07G C06C 1.1(15) . . . . ?
C06B C040 C04H C04S -53.9(9) . . . . ?
C06B C040 C04H C056 119.8(8) . . . . ?
C06C C05V C07C C06S 174.0(9) . . . . ?
C06D C068 C07Z F9 -109.3(14) . . . . ?
C06D C068 C07Z F8 10.8(15) . . . . ?
C06D C068 C07Z F7 127.5(12) . . . . ?
C06D C068 C07Z F7A 164.8(16) . . . . ?
C06D C068 C07Z F8A 31(2) . . . . ?
C06D C068 C07Z F9A -89.4(16) . . . . ?
C06J C067 C070 F2 -121.7(13) . . . . ?
C06J C067 C070 F1 4.9(19) . . . . ?
C06J C067 C070 F3 123.5(13) . . . . ?
C06J C067 C070 F1A -40.5(18) . . . . ?
C06J C067 C070 F2A -164.8(14) . . . . ?
C06J C067 C070 F3A 77.6(16) . . . . ?
C06J C06S C07C C05V 0.6(15) . . . . ?
C06J C06S C32 F11 -8(2) . . . . ?
C06J C06S C32 F12 -118.7(12) . . . . ?
C06J C06S C32 F10 129.1(16) . . . . ?
C06J C06S C32 F10A 69.6(14) . . . . ?
C06J C06S C32 F12A 179.0(17) . . . . ?
C06J C06S C32 F11A -36(2) . . . . ?
C06K C05O C06P C05L -176.5(7) . . . . ?
C06L C04D C056 C04H 178.4(7) . . . . ?
C06L C04D C058 C04Z -179.7(7) . . . . ?
C06M C03A C04T C037 178.5(8) . . . . ?
C06M C03A C05S C05Y 178.7(9) . . . . ?
C06P C05L C066 F00J -123.6(8) . . . . ?
C06P C05L C066 F00S -1.2(11) . . . . ?
C06P C05L C066 F00Y 120.4(8) . . . . ?
C06P C05O C06K F010 -164.1(7) . . . . ?
C06P C05O C06K F01A -42.6(10) . . . . ?
C06P C05O C06K F027 75.8(10) . . . . ?
C06Q C05C C061 C055 -173.1(7) . . . . ?
C06Q C05C C061 C05J -1.8(12) . . . . ?
C06R C057 C06A C06V 2.3(13) . . . . ?
C06R C06C C07G C06V -2.1(14) . . . . ?
C06T C051 C05J C061 2.1(13) . . . . ?
C06T C051 C06Z F020 -171.6(8) . . . . ?
C06T C051 C06Z F02C 67.0(12) . . . . ?
C06T C051 C06Z F03V -52.9(12) . . . . ?
C06T C06Q C07K F019 -145.1(9) . . . . ?
C06T C06Q C07K F021 -23.5(13) . . . . ?
C06T C06Q C07K F02M 95.1(11) . . . . ?
C06Y C073 C07U C08H 2.5(15) . . . . ?
C06Y C07R C088 C08H 1.7(15) . . . . ?
C06Z C051 C05J C061 -174.5(8) . . . . ?
C06Z C051 C06T C06Q 174.9(8) . . . . ?
C070 C067 C06J C06S 177.4(10) . . . . ?
C071 C05E C05P C05M 42.9(11) . . . . ?
C071 C05E C05P C065 -131.3(9) . . . . ?
C071 C05E C05W N4A -180.0(8) . . . . ?
C071 C05E C05W C07B 0.7(14) . . . . ?
C073 C06Y C07R C088 -1.6(15) . . . . ?
C073 C07U C08H C088 -2.4(16) . . . . ?
C075 C07B C07E C07A -55.1(12) . . . . ?
C075 C07B C07E C07S 116.7(10) . . . . ?
C077 C05M C05P C05E -173.0(8) . . . . ?
C077 C05M C05P C065 1.5(13) . . . . ?
C07A C07E C07S C07V 1.4(13) . . . . ?
C07A C07Y C084 C07V 0.5(17) . . . . ?
C07A C07Y C31 F15 2(3) . . . . ?
C07A C07Y C31 F14 122.6(16) . . . . ?
C07A C07Y C31 F13 -124.7(17) . . . . ?
C07A C07Y C31 F15A -56(2) . . . . ?
C07A C07Y C31 F13A 177(2) . . . . ?
C07A C07Y C31 F14A 49(2) . . . . ?
C07B C075 C07I F018 178.0(8) . . . . ?
C07B C075 C07I C071 -1.7(15) . . . . ?
C07B C07E C07S C07V -170.5(8) . . . . ?
C07C C05V C06C C06R 69.8(11) . . . . ?
C07C C05V C06C C07G -111.9(10) . . . . ?
C07C C06S C32 F11 167.9(13) . . . . ?
C07C C06S C32 F12 57.5(15) . . . . ?
C07C C06S C32 F10 -55(2) . . . . ?
C07C C06S C32 F10A -114.3(13) . . . . ?
C07C C06S C32 F12A -5(2) . . . . ?
C07C C06S C32 F11A 140.1(15) . . . . ?
C07E C07A C07Y C084 0.2(17) . . . . ?
C07E C07A C07Y C31 -179.6(13) . . . . ?
C07E C07S C07V C084 -0.7(14) . . . . ?
C07E C07S C07V C087 172.9(9) . . . . ?
C07G C06C C06R N3A -173.1(7) . . . . ?
C07G C06C C06R C057 3.4(12) . . . . ?
C07I C075 C07B C05W 3.7(14) . . . . ?
C07I C075 C07B C07E -174.5(9) . . . . ?
C07K C06Q C06T C051 -176.7(9) . . . . ?
F07O C9A C10A C11A 179.1(12) . . . . ?
C07R C06Y C073 C07U -0.5(14) . . . . ?
C07R C06Y C073 C08E -177.9(10) . . . . ?
C07R C088 C08H C07U 0.2(16) . . . . ?
C07S C07V C084 C07Y -0.3(15) . . . . ?
C07S C07V C087 F22 -92.6(16) . . . . ?
C07S C07V C087 F24 24.8(18) . . . . ?
C07S C07V C087 F23 140.9(15) . . . . ?
C07S C07V C087 F22A -67.2(15) . . . . ?
C07S C07V C087 F23A 178.6(10) . . . . ?
C07S C07V C087 F24A 64.9(16) . . . . ?
C07Y C07A C07E C07B 170.8(9) . . . . ?
C07Y C07A C07E C07S -1.1(14) . . . . ?
C07Z C068 C06D C077 174.6(10) . . . . ?
F6 C080 C077 C05M 156.2(11) . . . . ?
F6 C080 C077 C06D -31.0(15) . . . . ?
C084 C07V C087 F22 81.1(18) . . . . ?
C084 C07V C087 F24 -161.5(13) . . . . ?
C084 C07V C087 F23 -45.4(18) . . . . ?
C084 C07V C087 F22A 106.5(14) . . . . ?
C084 C07V C087 F23A -7.7(15) . . . . ?
C084 C07V C087 F24A -121.4(13) . . . . ?
C084 C07Y C31 F15 -177.5(18) . . . . ?
C084 C07Y C31 F14 -57(2) . . . . ?
C084 C07Y C31 F13 56(2) . . . . ?
C084 C07Y C31 F15A 123.7(17) . . . . ?
C084 C07Y C31 F13A -3(3) . . . . ?
C084 C07Y C31 F14A -130.6(17) . . . . ?
C087 C07V C084 C07Y -173.9(10) . . . . ?
C08E C073 C07U C08H 179.9(11) . . . . ?
C08G C08P C08R C08O 3(2) . . . . ?
C08G C093 C095 C08O 3(3) . . . . ?
C08P C08G C093 C095 -1(3) . . . . ?
C08P C08G C093 C47 -176(2) . . . . ?
C08R C08O C095 C093 -2(3) . . . . ?
C093 C08G C08P C08R -2(3) . . . . ?
C095 C08O C08R C08P -1(3) . . . . ?
C31 C07Y C084 C07V -179.7(13) . . . . ?
C47 C093 C095 C08O 179(2) . . . . ?
C32 C06S C07C C05V -175.4(11) . . . . ?
C33 C36 C34 O8 -3(2) . . . . ?
C36 C33 C35 O8 4(3) . . . . ?
C35 O8 C34 C36 6(3) . . . . ?
C35 C33 C36 C34 -1(3) . . . . ?
C34 O8 C35 C33 -6(3) . . . . ?
C6 C7 C8 C9 -2.6(10) . . . . ?
C6 C7 C20 C21 -113.1(7) . . . . ?
C6 C7 C20 C27 72.7(8) . . . . ?
C6 C11 C12 C13 -47.9(9) . . . . ?
C6 C11 C12 C19 137.1(7) . . . . ?
C7 C6 C11 C10 -1.4(9) . . . . ?
C7 C6 C11 C12 178.9(6) . . . . ?
C7 C8 C9 F009 -178.5(6) . . . . ?
C7 C8 C9 C10 1.1(11) . . . . ?
C7 C20 C21 C22 -173.5(6) . . . . ?
C7 C20 C27 C25 172.6(6) . . . . ?
C8 C7 C20 C21 67.9(8) . . . . ?
C8 C7 C20 C27 -106.4(7) . . . . ?
C8 C9 C10 C11 0.3(11) . . . . ?
C9 C10 C11 C6 -0.1(10) . . . . ?
C9 C10 C11 C12 179.6(6) . . . . ?
C10 C11 C12 C13 132.4(6) . . . . ?
C10 C11 C12 C19 -42.6(9) . . . . ?
C11 C6 C7 C8 2.8(9) . . . . ?
C11 C6 C7 C20 -176.3(6) . . . . ?
C11 C12 C13 C14 -175.1(6) . . . . ?
C11 C12 C19 C17 174.9(6) . . . . ?
C12 C13 C14 C15 178.4(6) . . . . ?
C12 C13 C14 C16 -0.4(9) . . . . ?
C13 C12 C19 C17 -0.3(10) . . . . ?
C13 C14 C15 F00A 51.7(9) . . . . ?
C13 C14 C15 F00B 174.7(6) . . . . ?
C13 C14 C15 F00V -65.3(8) . . . . ?
C13 C14 C16 C17 1.3(10) . . . . ?
C14 C16 C17 C18 177.7(7) . . . . ?
C14 C16 C17 C19 -1.6(11) . . . . ?
C15 C14 C16 C17 -177.5(6) . . . . ?
C16 C14 C15 F00A -129.5(7) . . . . ?
C16 C14 C15 F00B -6.5(9) . . . . ?
C16 C14 C15 F00V 113.5(7) . . . . ?
C16 C17 C18 F35 -177.1(10) . . . . ?
C16 C17 C18 F36 52.9(13) . . . . ?
C16 C17 C18 F34 -70.9(11) . . . . ?
C16 C17 C18 F35A -176.4(11) . . . . ?
C16 C17 C18 F34A -38.3(14) . . . . ?
C16 C17 C18 F36A 70.9(10) . . . . ?
C16 C17 C19 C12 1.2(11) . . . . ?
C18 C17 C19 C12 -178.2(8) . . . . ?
C19 C12 C13 C14 -0.1(9) . . . . ?
C19 C17 C18 F35 2.3(14) . . . . ?
C19 C17 C18 F36 -127.8(10) . . . . ?
C19 C17 C18 F34 108.5(10) . . . . ?
C19 C17 C18 F35A 2.9(15) . . . . ?
C19 C17 C18 F34A 141.1(10) . . . . ?
C19 C17 C18 F36A -109.7(9) . . . . ?
C20 C7 C8 C9 176.5(6) . . . . ?
C20 C21 C22 C23 -175.5(6) . . . . ?
C20 C21 C22 C24 1.5(10) . . . . ?
C21 C20 C27 C25 -1.8(10) . . . . ?
C21 C22 C23 F005 -149.1(6) . . . . ?
C21 C22 C23 F007 93.8(7) . . . . ?
C21 C22 C23 F00E -26.3(9) . . . . ?
C21 C22 C24 C25 -2.7(10) . . . . ?
C22 C24 C25 C26 179.8(6) . . . . ?
C22 C24 C25 C27 1.8(10) . . . . ?
C23 C22 C24 C25 174.3(6) . . . . ?
C24 C22 C23 F005 33.9(9) . . . . ?
C24 C22 C23 F007 -83.3(8) . . . . ?
C24 C22 C23 F00E 156.7(6) . . . . ?
C24 C25 C26 F01C 175.9(7) . . . . ?
C24 C25 C26 F02V -62.5(10) . . . . ?
C24 C25 C26 F03D 56.6(10) . . . . ?
C24 C25 C27 C20 0.5(10) . . . . ?
C26 C25 C27 C20 -177.5(6) . . . . ?
C27 C20 C21 C22 0.8(9) . . . . ?
C27 C25 C26 F01C -6.1(11) . . . . ?
C27 C25 C26 F02V 115.5(8) . . . . ?
C27 C25 C26 F03D -125.4(8) . . . . ?
C6A C7A C8A C9A 3.9(16) . . . . ?
C6A C7A C20A C21A -67.3(12) . . . . ?
C6A C7A C20A C27A 119.0(10) . . . . ?
C6A C11A C12A C13A 135(2) . . . . ?
C6A C11A C12A C19A -56(3) . . . . ?
C7A C6A C11A C10A 0.1(16) . . . . ?
C7A C6A C11A C12A 171.9(14) . . . . ?
C7A C8A C9A F07O 178.6(11) . . . . ?
C7A C8A C9A C10A -3(2) . . . . ?
C7A C20A C21A C22A -174.4(8) . . . . ?
C7A C20A C27A C25A 177.5(9) . . . . ?
C8A C7A C20A C21A 119.0(10) . . . . ?
C8A C7A C20A C27A -54.7(12) . . . . ?
C8A C9A C10A C11A 1(3) . . . . ?
C9A C10A C11A C6A 1(2) . . . . ?
C9A C10A C11A C12A -171.7(17) . . . . ?
C10A C11A C12A C13A -53(3) . . . . ?
C10A C11A C12A C19A 116(2) . . . . ?
C11A C6A C7A C8A -2.3(15) . . . . ?
C11A C6A C7A C20A -176.0(9) . . . . ?
C11A C12A C13A C14A 170(2) . . . . ?
C11A C12A C19A C17A -171.4(19) . . . . ?
C12A C13A C14A C15A 174(2) . . . . ?
C12A C13A C14A C16A 3(4) . . . . ?
C13A C12A C19A C17A -2(4) . . . . ?
C13A C14A C15A F27 38(3) . . . . ?
C13A C14A C15A F42 -91(2) . . . . ?
C13A C14A C15A F26 155.6(19) . . . . ?
C13A C14A C16A C17A -5(4) . . . . ?
C14A C16A C17A C18A -165(3) . . . . ?
C14A C16A C17A C19A 4(4) . . . . ?
C15A C14A C16A C17A -176(2) . . . . ?
C16A C14A C15A F27 -150(2) . . . . ?
C16A C14A C15A F42 81(2) . . . . ?
C16A C14A C15A F26 -32(3) . . . . ?
C16A C17A C18A F41 -143(2) . . . . ?
C16A C17A C18A F40 86(4) . . . . ?
C16A C17A C18A F25 -27(4) . . . . ?
C16A C17A C19A C12A 0(4) . . . . ?
C18A C17A C19A C12A 169(3) . . . . ?
C19A C12A C13A C14A 0(4) . . . . ?
C19A C17A C18A F41 48(4) . . . . ?
C19A C17A C18A F40 -82(3) . . . . ?
C19A C17A C18A F25 164(2) . . . . ?
C20A C7A C8A C9A 178.0(11) . . . . ?
C20A C21A C22A C23A 176.7(10) . . . . ?
C20A C21A C22A C24A -0.7(15) . . . . ?
C21A C20A C27A C25A 3.7(14) . . . . ?
C21A C22A C23A F02X -155.8(10) . . . . ?
C21A C22A C23A F03J -32.0(15) . . . . ?
C21A C22A C23A F05Q 83.2(13) . . . . ?
C21A C22A C24A C25A -0.7(16) . . . . ?
C22A C24A C25A C26A -179.7(11) . . . . ?
C22A C24A C25A C27A 3.6(16) . . . . ?
C23A C22A C24A C25A -178.1(10) . . . . ?
C24A C22A C23A F02X 21.8(16) . . . . ?
C24A C22A C23A F03J 145.5(10) . . . . ?
C24A C22A C23A F05Q -99.2(11) . . . . ?
C24A C25A C26A F21 151.3(14) . . . . ?
C24A C25A C26A F19 40.0(15) . . . . ?
C24A C25A C26A F20 -72.4(19) . . . . ?
C24A C25A C26A F21A 131.0(16) . . . . ?
C24A C25A C26A F19A -4(2) . . . . ?
C24A C25A C26A F20A -118.8(14) . . . . ?
C24A C25A C27A C20A -5.2(16) . . . . ?
C26A C25A C27A C20A 178.0(10) . . . . ?
C27A C20A C21A C22A -0.8(14) . . . . ?
C27A C25A C26A F21 -32(2) . . . . ?
C27A C25A C26A F19 -143.2(11) . . . . ?
C27A C25A C26A F20 104.3(16) . . . . ?
C27A C25A C26A F21A -52(2) . . . . ?
C27A C25A C26A F19A 173.2(17) . . . . ?
C27A C25A C26A F20A 58.0(16) . . . . ?
F5A C080 C077 C05M 50.3(15) . . . . ?
F5A C080 C077 C06D -137.0(13) . . . . ?
F4A C080 C077 C05M -59.2(17) . . . . ?
F4A C080 C077 C06D 113.5(15) . . . . ?
F6A C080 C077 C05M 174.4(14) . . . . ?
F6A C080 C077 C06D -12.9(19) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.046 0.150 0.323 352.5 65.7 '1.25 C7H8'
2 -0.046 -0.150 0.677 352.5 65.5 '1.25 C7H8'
3 -0.500 0.500 0.000 799.9 148.6 '3 C7H8'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
