 
data_shelx
 
_audit_creation_method            'SHELXL-2017/1'
_shelx_SHELXL_version_number      '2017/1'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C63 H2 Cl2 F6 Li N O4 S2' 
_chemical_formula_weight          1092.62

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0030   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'
 'Li'  'Li'   0.0003   0.0001
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0059   0.0032
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0106   0.0059
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F'  'F'   0.0171   0.0100
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.1225   0.1209
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl'  'Cl'   0.1467   0.1553
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number            62
_space_group_name_H-M_alt         'P n m a'
_space_group_name_Hall            '-P 2ac 2n'
 
_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.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 'x+1/2, -y+1/2, -z+1/2'
 '-x, y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 '-x-1/2, y-1/2, z-1/2'
 'x, -y-1/2, z'
 
_cell_length_a                    18.963(5)
_cell_length_b                    13.892(3)
_cell_length_c                    13.964(3)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      3678.5(15)
_cell_formula_units_Z             4
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     39446
_cell_measurement_theta_min       1.789
_cell_measurement_theta_max       26.685
 
_exptl_crystal_description        'needle'
_exptl_crystal_colour             'black'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.973          
_exptl_crystal_F_000              2168
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.30
_exptl_crystal_size_mid           0.08
_exptl_crystal_size_min           0.04
_exptl_absorpt_coefficient_mu     0.374
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      0.7022
_diffrn_radiation_type            synchrotron
_diffrn_source                    'SPring-8 BL02B1 bending magnet' 
_diffrn_measurement_device_type   'MercuryCCD'
_diffrn_measurement_method        'Oscilation method'
_diffrn_detector_area_resol_mean  14
_diffrn_reflns_number             39446
_diffrn_reflns_av_unetI/netI      0.0438
_diffrn_reflns_av_R_equivalents   0.0879
_diffrn_reflns_limit_h_min        -24
_diffrn_reflns_limit_h_max        24
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          1.789
_diffrn_reflns_theta_max          26.685
_diffrn_reflns_theta_full         24.918
_diffrn_measured_fraction_theta_max   0.878
_diffrn_measured_fraction_theta_full  0.871
_diffrn_reflns_Laue_measured_fraction_max    0.878
_diffrn_reflns_Laue_measured_fraction_full   0.871
_diffrn_reflns_point_group_measured_fraction_max   0.878
_diffrn_reflns_point_group_measured_fraction_full  0.871
_reflns_number_total              3684
_reflns_number_gt                 3122
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_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.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1500P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          3684
_refine_ls_number_parameters      433
_refine_ls_number_restraints      541
_refine_ls_R_factor_all           0.1076
_refine_ls_R_factor_gt            0.0975
_refine_ls_wR_factor_ref          0.3262
_refine_ls_wR_factor_gt           0.3124
_refine_ls_goodness_of_fit_ref    1.768
_refine_ls_restrained_S_all       1.839
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
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
Li1 Li 0.197(5) 0.250000 -0.040(3) 0.36(6) Uani 1 2 d S T P . .
C1 C 0.1744(3) -0.250000 -0.1636(4) 0.0308(11) Uani 1 2 d S T P . .
H1 H 0.161091 -0.192407 -0.201273 0.037 Uiso 0.5 1 calc R U P . .
H2 H 0.161091 -0.307593 -0.201273 0.037 Uiso 0.5 1 calc R U P . .
Cl1 Cl 0.26507(7) -0.250000 -0.14608(14) 0.0455(5) Uani 1 2 d S T P . .
Cl2 Cl 0.12813(10) -0.250000 -0.05768(14) 0.0741(8) Uani 1 2 d S T P . .
N1 N 0.4625(3) -0.250000 -0.2232(4) 0.0388(12) Uani 1 2 d S T P . .
S1 S 0.49670(5) -0.14870(8) -0.20959(7) 0.0369(4) Uani 1 1 d . . . . .
O1 O 0.57020(18) -0.1460(3) -0.1961(3) 0.0695(14) Uani 1 1 d . . . . .
O2 O 0.4622(3) -0.0825(3) -0.2734(3) 0.0761(15) Uani 1 1 d . . . . .
C2 C 0.4622(2) -0.1076(3) -0.0950(3) 0.0354(9) Uani 1 1 d . . . . .
F1 F 0.49386(16) -0.15177(18) -0.02261(19) 0.0479(8) Uani 1 1 d . . . . .
F2 F 0.47430(15) -0.01416(18) -0.0890(2) 0.0517(8) Uani 1 1 d . . . . .
F3 F 0.39509(15) -0.1229(3) -0.0843(3) 0.0693(10) Uani 1 1 d . . . . .
CA1 C 0.26822(14) 0.0822(2) 0.0299(2) 0.047(3) Uani 0.417(3) 1 d G U P A -1
CA2 C 0.33078(12) 0.1236(2) -0.0138(2) 0.047(2) Uani 0.417(3) 1 d G U P A -1
CA3 C 0.22387(15) 0.02344(19) -0.0238(2) 0.049(2) Uani 0.417(3) 1 d G U P A -1
CA4 C 0.34633(11) 0.1046(2) -0.1093(2) 0.051(3) Uani 0.417(3) 1 d G U P A -1
CA5 C 0.37153(9) 0.1814(2) -0.1710(2) 0.053(3) Uani 0.417(3) 1 d G U P A -1
CA6 C 0.33975(11) 0.2203(2) 0.02411(19) 0.039(2) Uani 0.417(3) 1 d G U P A -1
CA7 C 0.36387(9) 0.2937(2) -0.0350(2) 0.045(2) Uani 0.417(3) 1 d G U P A -1
CA8 C 0.38012(8) 0.2739(2) -0.1347(2) 0.048(3) Uani 0.417(3) 1 d G U P A -1
CA9 C 0.11950(14) 0.1011(2) 0.04708(19) 0.057(3) Uani 0.417(3) 1 d G U P A -1
CA10 C 0.16579(15) 0.1624(3) 0.10318(14) 0.053(3) Uani 0.417(3) 1 d G U P A -1
CA11 C 0.14786(15) 0.0332(2) -0.0149(2) 0.055(2) Uani 0.417(3) 1 d G U P A -1
CA12 C 0.23853(14) 0.1532(3) 0.09474(15) 0.046(3) Uani 0.417(3) 1 d G U P A -1
CA13 C 0.28276(13) 0.2385(3) 0.09123(15) 0.0384(19) Uani 0.417(3) 1 d G U P A -1
CA14 C 0.13404(14) 0.2575(3) 0.10840(13) 0.053(2) Uani 0.417(3) 1 d G U P A -1
CA15 C 0.17633(14) 0.3391(3) 0.10504(15) 0.048(3) Uani 0.417(3) 1 d G U P A -1
CA16 C 0.25233(14) 0.3295(3) 0.09624(16) 0.042(2) Uani 0.417(3) 1 d G U P A -1
CA17 C 0.17412(15) 0.00102(17) -0.1764(3) 0.048(2) Uani 0.417(3) 1 d G U P A -1
CA18 C 0.02965(10) 0.1450(2) -0.0725(2) 0.059(3) Uani 0.417(3) 1 d G U P A -1
CA19 C 0.11713(14) 0.01929(18) -0.1092(2) 0.049(3) Uani 0.417(3) 1 d G U P A -1
CA20 C 0.05906(12) 0.1582(2) 0.01768(19) 0.059(3) Uani 0.417(3) 1 d G U P A -1
CA21 C 0.06803(12) 0.2549(3) 0.05560(17) 0.061(2) Uani 0.417(3) 1 d G U P A -1
CA22 C 0.00790(8) 0.2278(2) -0.1290(2) 0.055(3) Uani 0.417(3) 1 d G U P A -1
CA23 C 0.01649(9) 0.3202(2) -0.0927(2) 0.056(3) Uani 0.417(3) 1 d G U P A -1
CA24 C 0.04727(11) 0.3341(2) 0.0016(2) 0.061(3) Uani 0.417(3) 1 d G U P A -1
CA25 C 0.17085(15) 0.0382(2) -0.2687(2) 0.052(2) Uani 0.417(3) 1 d G U P A -1
CA26 C 0.11047(14) 0.0954(2) -0.2981(2) 0.0544(13) Uani 0.417(3) 1 d G U P A -1
CA27 C 0.05934(12) 0.0740(2) -0.1374(2) 0.0544(13) Uani 0.417(3) 1 d G U P A -1
CA28 C 0.05590(12) 0.1129(2) -0.2339(2) 0.0544(13) Uani 0.417(3) 1 d G U P A -1
CA29 C 0.02413(10) 0.2079(3) -0.2287(2) 0.0544(13) Uani 0.417(3) 1 d G U P A -1
CA30 C 0.13568(15) 0.1722(3) -0.35989(15) 0.056(3) Uani 0.417(3) 1 d G U P A -1
CA31 C 0.10531(14) 0.2630(3) -0.35492(14) 0.051(2) Uani 0.417(3) 1 d G U P A -1
CA32 C 0.04827(12) 0.2813(3) -0.28781(18) 0.0593(14) Uani 0.417(3) 1 d G U P A -1
CA33 C 0.29996(13) 0.0433(2) -0.1653(2) 0.047(2) Uani 0.417(3) 1 d G U P A -1
CA34 C 0.29658(13) 0.0822(2) -0.2618(2) 0.060(3) Uani 0.417(3) 1 d G U P A -1
CA35 C 0.24012(15) 0.00360(17) -0.1236(3) 0.046(3) Uani 0.417(3) 1 d G U P A -1
CA36 C 0.23344(15) 0.0797(2) -0.3123(2) 0.056(3) Uani 0.417(3) 1 d G U P A -1
CA37 C 0.21173(15) 0.1625(3) -0.36867(14) 0.059(3) Uani 0.417(3) 1 d G U P A -1
CA38 C 0.34079(11) 0.1675(3) -0.2653(2) 0.063(3) Uani 0.417(3) 1 d G U P A -1
CA39 C 0.32003(13) 0.2467(3) -0.31922(17) 0.068(2) Uani 0.417(3) 1 d G U P A -1
CA40 C 0.25403(15) 0.2441(3) -0.37208(13) 0.067(2) Uani 0.417(3) 1 d G U P A -1
CA41 C 0.11984(15) 0.4194(2) -0.2935(2) 0.0593(14) Uani 0.417(3) 1 d G U P A -1
CA42 C 0.14954(16) 0.3484(3) -0.35843(16) 0.057(3) Uani 0.417(3) 1 d G U P A -1
CA43 C 0.22227(16) 0.3391(3) -0.36686(15) 0.062(3) Uani 0.417(3) 1 d G U P A -1
CA44 C 0.16419(16) 0.4781(2) -0.2399(3) 0.061(3) Uani 0.417(3) 1 d G U P A -1
CA45 C 0.08806(13) 0.4583(2) -0.0984(3) 0.053(2) Uani 0.417(3) 1 d G U P A -1
CA46 C 0.04176(11) 0.3970(2) -0.1545(2) 0.0593(14) Uani 0.417(3) 1 d G U P A -1
CA47 C 0.05730(13) 0.3780(2) -0.2499(2) 0.0593(14) Uani 0.417(3) 1 d G U P A -1
CA48 C 0.14790(15) 0.49796(17) -0.1401(3) 0.055(3) Uani 0.417(3) 1 d G U P A -1
CA49 C 0.21710(15) 0.4633(2) 0.0050(2) 0.052(3) Uani 0.417(3) 1 d G U P A -1
CA50 C 0.15456(14) 0.4219(2) 0.0487(2) 0.052(2) Uani 0.417(3) 1 d G U P A -1
CA51 C 0.09144(13) 0.4194(2) -0.0019(2) 0.058(2) Uani 0.417(3) 1 d G U P A -1
CA52 C 0.21388(15) 0.50052(17) -0.0873(3) 0.054(3) Uani 0.417(3) 1 d G U P A -1
CA53 C 0.32871(12) 0.4276(2) -0.1262(2) 0.055(3) Uani 0.417(3) 1 d G U P A -1
CA54 C 0.33211(11) 0.3887(2) -0.0298(2) 0.051(3) Uani 0.417(3) 1 d G U P A -1
CA55 C 0.27753(13) 0.4062(2) 0.0344(2) 0.049(3) Uani 0.417(3) 1 d G U P A -1
CA56 C 0.27091(15) 0.48225(18) -0.1544(3) 0.058(3) Uani 0.417(3) 1 d G U P A -1
CA57 C 0.26863(15) 0.4004(3) -0.3107(2) 0.065(3) Uani 0.417(3) 1 d G U P A -1
CA58 C 0.32899(13) 0.3434(3) -0.2813(2) 0.066(3) Uani 0.417(3) 1 d G U P A -1
CA59 C 0.35841(10) 0.3566(2) -0.1911(2) 0.059(3) Uani 0.417(3) 1 d G U P A -1
CA60 C 0.24018(16) 0.4684(2) -0.2486(2) 0.060(3) Uani 0.417(3) 1 d G U P A -1
CM1 C 0.1066(4) 0.2558(7) -0.3558(5) 0.031(2) Uiso 0.083(3) 1 d G . P A -2
CM2 C 0.0499(3) 0.2555(7) -0.2927(6) 0.031(2) Uiso 0.083(3) 1 d G . P A -2
CM3 C 0.3391(4) 0.2538(7) 0.0290(6) 0.031(2) Uiso 0.083(3) 1 d G . P A -2
CM4 C 0.2823(5) 0.2536(7) 0.0921(5) 0.031(2) Uiso 0.083(3) 1 d G . P A -2
CB1 C 0.2899(3) 0.0366(5) -0.1075(5) 0.031(2) Uiso 0.166(5) 1 d G . P A -2
CB2 C 0.3109(3) 0.0885(6) -0.0218(5) 0.031(2) Uiso 0.166(5) 1 d G . P A -2
CB3 C 0.3126(3) 0.0679(5) -0.1970(5) 0.031(2) Uiso 0.166(5) 1 d G . P A -2
CB4 C 0.3537(3) 0.1695(7) -0.0292(6) 0.031(2) Uiso 0.166(5) 1 d G . P A -2
CB5 C 0.1104(4) 0.1515(6) 0.0702(4) 0.031(2) Uiso 0.166(5) 1 d G . P A -2
CB6 C 0.2517(4) 0.0883(6) 0.0441(4) 0.031(2) Uiso 0.166(5) 1 d G . P A -2
CB7 C 0.2377(4) 0.1689(7) 0.0999(4) 0.031(2) Uiso 0.166(5) 1 d G . P A -2
CB8 C 0.1655(5) 0.2013(7) 0.1132(4) 0.031(2) Uiso 0.166(5) 1 d G . P A -2
CB9 C 0.1949(3) 0.0374(5) -0.2649(5) 0.031(2) Uiso 0.166(5) 1 d G . P A -2
CB10 C 0.1712(3) 0.0046(4) -0.1715(5) 0.031(2) Uiso 0.166(5) 1 d G . P A -2
CB11 C 0.2639(3) 0.0682(5) -0.2774(5) 0.031(2) Uiso 0.166(5) 1 d G . P A -2
CB12 C 0.2177(3) 0.0043(4) -0.0945(5) 0.031(2) Uiso 0.166(5) 1 d G . P A -2
CB13 C 0.1941(4) 0.0362(5) -0.0007(5) 0.031(2) Uiso 0.166(5) 1 d G . P A -2
CB14 C 0.0990(3) 0.0370(5) -0.1582(5) 0.031(2) Uiso 0.166(5) 1 d G . P A -2
CB15 C 0.0764(3) 0.0675(5) -0.0685(5) 0.031(2) Uiso 0.166(5) 1 d G . P A -2
CB16 C 0.1250(3) 0.0671(5) 0.0120(4) 0.031(2) Uiso 0.166(5) 1 d G . P A -2
CB17 C 0.2234(4) 0.2034(7) -0.3774(4) 0.031(2) Uiso 0.166(5) 1 d G . P A -2
CB18 C 0.1512(4) 0.1711(7) -0.3644(4) 0.031(2) Uiso 0.166(5) 1 d G . P A -2
CB19 C 0.2786(3) 0.1531(6) -0.3349(5) 0.031(2) Uiso 0.166(5) 1 d G . P A -2
CB20 C 0.1372(3) 0.0899(6) -0.3094(4) 0.031(2) Uiso 0.166(5) 1 d G . P A -2
CB21 C 0.0780(3) 0.0897(6) -0.2434(5) 0.031(2) Uiso 0.166(5) 1 d G . P A -2
CB22 C 0.0318(3) 0.1521(6) -0.0600(5) 0.031(2) Uiso 0.166(5) 1 d G . P A -2
CB23 C 0.0117(3) 0.2025(7) -0.1415(6) 0.031(2) Uiso 0.166(5) 1 d G . P A -2
CB24 C 0.0353(3) 0.1706(7) -0.2352(5) 0.031(2) Uiso 0.166(5) 1 d G . P A -2
CB25 C 0.3362(3) 0.2052(7) -0.2900(6) 0.031(2) Uiso 0.166(5) 1 d G . P A -2
CB26 C 0.1373(5) 0.4210(6) -0.3079(8) 0.031(2) Uiso 0.166(5) 1 d G . P A -2
CB27 C 0.3773(3) 0.2021(7) -0.1227(6) 0.031(2) Uiso 0.166(5) 1 d G . P A -2
CB28 C 0.3572(3) 0.1525(6) -0.2047(6) 0.031(2) Uiso 0.166(5) 1 d G . P A -2
CB29 C 0.0528(4) 0.2040(6) 0.0257(5) 0.031(2) Uiso 0.166(5) 1 d G . 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
Li1 CB7 2.38(4) . ?
Li1 CB8 2.32(5) . ?
Li1 CM4 2.46(7) . ?
Li1 CA13 2.46(7) . ?
Li1 CA16 2.44(5) . ?
Li1 CA12 2.44(4) . ?
Li1 CA15 2.40(4) . ?
Li1 CA10 2.41(5) . ?
Li1 CA14 2.39(7) . ?
Li1 CB6 2.74(4) . ?
Li1 CB5 2.63(7) . ?
Li1 CM3 2.87(9) . ?
C1 Cl2 1.720(6) . ?
C1 Cl1 1.737(5) . ?
C1 H1 0.9900 . ?
C1 H2 0.9900 . ?
N1 S1 1.561(2) . ?
N1 S1 1.561(2) 8 ?
S1 O1 1.407(4) . ?
S1 O2 1.438(4) . ?
S1 C2 1.820(5) . ?
C2 F3 1.300(5) . ?
C2 F2 1.320(5) . ?
C2 F1 1.326(5) . ?
CA1 CA3 1.3908 . ?
CA1 CA2 1.4529 . ?
CA1 CA12 1.4530 . ?
CA2 CA4 1.3905 . ?
CA2 CA6 1.4528 . ?
CA3 CA35 1.4529 . ?
CA3 CA11 1.4530 . ?
CA4 CA5 1.4522 . ?
CA4 CA33 1.4531 . ?
CA5 CA8 1.3910 . ?
CA5 CA38 1.4527 . ?
CA6 CA7 1.3898 . ?
CA6 CA13 1.4528 . ?
CA7 CA54 1.4528 . ?
CA7 CA8 1.4529 . ?
CA8 CA59 1.4525 . ?
CA9 CA11 1.3894 . ?
CA9 CA10 1.4526 . ?
CA9 CA20 1.4533 . ?
CA10 CA12 1.3903 . ?
CA10 CA14 1.4527 . ?
CA11 CA19 1.4527 . ?
CA12 CA13 1.4533 . ?
CA13 CA16 1.3905 . ?
CA14 CA15 1.3904 . ?
CA14 CA21 1.4531 . ?
CA15 CA16 1.4526 . ?
CA15 CA50 1.4531 . ?
CA16 CA55 1.4524 . ?
CA17 CA25 1.3902 . ?
CA17 CA19 1.4528 . ?
CA17 CA35 1.4532 . ?
CA18 CA20 1.3901 . ?
CA18 CA27 1.4520 . ?
CA18 CA22 1.4539 . ?
CA19 CA27 1.3903 . ?
CA20 CA21 1.4529 . ?
CA21 CA24 1.3905 . ?
CA22 CA23 1.3897 . ?
CA22 CA29 1.4525 . ?
CA23 CA24 1.4533 . ?
CA23 CA46 1.4534 . ?
CA24 CA51 1.4521 . ?
CA25 CA26 1.4528 . ?
CA25 CA36 1.4533 . ?
CA26 CA28 1.3904 . ?
CA26 CA30 1.4524 . ?
CA27 CA28 1.4535 . ?
CA28 CA29 1.4528 . ?
CA29 CA32 1.3900 . ?
CA30 CA31 1.3892 . ?
CA30 CA37 1.4537 . ?
CA31 CA42 1.4534 . ?
CA31 CA32 1.4535 . ?
CA32 CA47 1.4535 . ?
CA33 CA35 1.3895 . ?
CA33 CA34 1.4538 . ?
CA34 CA36 1.3899 . ?
CA34 CA38 1.4525 . ?
CA36 CA37 1.4526 . ?
CA37 CA40 1.3900 . ?
CA38 CA39 1.3904 . ?
CA39 CA58 1.4529 . ?
CA39 CA40 1.4534 . ?
CA40 CA43 1.4528 . ?
CA41 CA44 1.3908 . ?
CA41 CA47 1.4521 . ?
CA41 CA42 1.4531 . ?
CA42 CA43 1.3901 . ?
CA43 CA57 1.4534 . ?
CA44 CA60 1.4526 . ?
CA44 CA48 1.4529 . ?
CA45 CA48 1.3895 . ?
CA45 CA46 1.4525 . ?
CA45 CA51 1.4538 . ?
CA46 CA47 1.3896 . ?
CA48 CA52 1.4534 . ?
CA49 CA52 1.3900 . ?
CA49 CA50 1.4520 . ?
CA49 CA55 1.4532 . ?
CA50 CA51 1.3901 . ?
CA52 CA56 1.4534 . ?
CA53 CA56 1.3898 . ?
CA53 CA54 1.4525 . ?
CA53 CA59 1.4531 . ?
CA54 CA55 1.3904 . ?
CA56 CA60 1.4526 . ?
CA57 CA60 1.3905 . ?
CA57 CA58 1.4520 . ?
CA58 CA59 1.3902 . ?
CM1 CM2 1.3897 . ?
CM1 CB18 1.4537 . ?
CM2 CB24 1.4532 . ?
CM3 CM4 1.3910 . ?
CM3 CB4 1.4522 . ?
CM4 CB7 1.4528 . ?
CB1 CB3 1.3907 . ?
CB1 CB2 1.4527 . ?
CB1 CB12 1.4531 . ?
CB2 CB4 1.3907 . ?
CB2 CB6 1.4529 . ?
CB3 CB28 1.4529 . ?
CB3 CB11 1.4530 . ?
CB4 CB27 1.4530 . ?
CB5 CB8 1.3904 . ?
CB5 CB16 1.4524 . ?
CB5 CB29 1.4533 . ?
CB6 CB7 1.3896 . ?
CB6 CB13 1.4528 . ?
CB7 CB8 1.4528 . ?
CB9 CB11 1.3895 . ?
CB9 CB10 1.4526 . ?
CB9 CB20 1.4532 . ?
CB10 CB12 1.3901 . ?
CB10 CB14 1.4528 . ?
CB11 CB19 1.4527 . ?
CB12 CB13 1.4534 . ?
CB13 CB16 1.3903 . ?
CB14 CB15 1.3902 . ?
CB14 CB21 1.4531 . ?
CB15 CB16 1.4528 . ?
CB15 CB22 1.4530 . ?
CB17 CB19 1.3904 . ?
CB17 CB18 1.4522 . ?
CB18 CB20 1.3902 . ?
CB19 CB25 1.4528 . ?
CB20 CB21 1.4527 . ?
CB21 CB24 1.3905 . ?
CB22 CB23 1.3901 . ?
CB22 CB29 1.4519 . ?
CB23 CB24 1.4523 . ?
CB25 CB28 1.4531 . ?
CB27 CB28 1.3895 . ?
 
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
CB7 Li1 CB8 36.0(6) . . ?
CB7 Li1 CM4 34.9(8) . . ?
CB8 Li1 CM4 58.9(11) . . ?
CA13 Li1 CA16 33.0(8) . . ?
CA13 Li1 CA12 34.5(8) . . ?
CA16 Li1 CA12 60.6(12) . . ?
CA13 Li1 CA15 60.9(11) . . ?
CA16 Li1 CA15 34.9(5) . . ?
CA12 Li1 CA15 71.9(12) . . ?
CA13 Li1 CA10 60.8(10) . . ?
CA16 Li1 CA10 71.8(12) . . ?
CA12 Li1 CA10 33.3(5) . . ?
CA15 Li1 CA10 61.6(13) . . ?
CA13 Li1 CA14 71.8(12) . . ?
CA16 Li1 CA14 61.3(10) . . ?
CA12 Li1 CA14 61.3(11) . . ?
CA15 Li1 CA14 33.7(8) . . ?
CA10 Li1 CA14 35.2(9) . . ?
CB7 Li1 CB6 30.5(5) . . ?
CB8 Li1 CB6 57.5(7) . . ?
CM4 Li1 CB6 56.2(12) . . ?
CB7 Li1 CB5 58.6(11) . . ?
CB8 Li1 CB5 31.9(9) . . ?
CM4 Li1 CB5 89.1(13) . . ?
CB6 Li1 CB5 63.9(7) . . ?
CB7 Li1 CM3 55.0(16) . . ?
CB8 Li1 CM3 86.4(18) . . ?
CM4 Li1 CM3 29.0(10) . . ?
CB6 Li1 CM3 60.9(16) . . ?
CB5 Li1 CM3 113.6(15) . . ?
Cl2 C1 Cl1 112.6(3) . . ?
Cl2 C1 H1 109.1 . . ?
Cl1 C1 H1 109.1 . . ?
Cl2 C1 H2 109.1 . . ?
Cl1 C1 H2 109.1 . . ?
H1 C1 H2 107.8 . . ?
S1 N1 S1 128.7(3) . 8 ?
O1 S1 O2 121.1(3) . . ?
O1 S1 N1 116.9(3) . . ?
O2 S1 N1 108.2(2) . . ?
O1 S1 C2 103.3(2) . . ?
O2 S1 C2 100.4(3) . . ?
N1 S1 C2 104.0(3) . . ?
F3 C2 F2 108.9(3) . . ?
F3 C2 F1 106.2(4) . . ?
F2 C2 F1 109.2(4) . . ?
F3 C2 S1 113.7(3) . . ?
F2 C2 S1 107.6(3) . . ?
F1 C2 S1 111.2(3) . . ?
CA3 CA1 CA2 120.0 . . ?
CA3 CA1 CA12 120.0 . . ?
CA2 CA1 CA12 108.0 . . ?
CA4 CA2 CA6 120.0 . . ?
CA4 CA2 CA1 120.0 . . ?
CA6 CA2 CA1 108.0 . . ?
CA1 CA3 CA35 120.0 . . ?
CA1 CA3 CA11 120.0 . . ?
CA35 CA3 CA11 108.0 . . ?
CA2 CA4 CA5 120.0 . . ?
CA2 CA4 CA33 119.9 . . ?
CA5 CA4 CA33 108.1 . . ?
CA8 CA5 CA4 120.0 . . ?
CA8 CA5 CA38 120.0 . . ?
CA4 CA5 CA38 108.0 . . ?
CA7 CA6 CA2 120.0 . . ?
CA7 CA6 CA13 120.0 . . ?
CA2 CA6 CA13 108.0 . . ?
CA7 CA6 Li1 91.2(9) . . ?
CA2 CA6 Li1 84.8(3) . . ?
CA13 CA6 Li1 58.3(11) . . ?
CA6 CA7 CA54 120.1 . . ?
CA6 CA7 CA8 120.0 . . ?
CA54 CA7 CA8 108.0 . . ?
CA5 CA8 CA59 120.0 . . ?
CA5 CA8 CA7 120.0 . . ?
CA59 CA8 CA7 108.0 . . ?
CA11 CA9 CA10 120.0 . . ?
CA11 CA9 CA20 120.0 . . ?
CA10 CA9 CA20 108.0 . . ?
CA12 CA10 CA9 120.0 . . ?
CA12 CA10 CA14 120.0 . . ?
CA9 CA10 CA14 108.0 . . ?
CA12 CA10 Li1 75(2) . . ?
CA9 CA10 Li1 89.8(14) . . ?
CA14 CA10 Li1 71.6(13) . . ?
CA9 CA11 CA19 120.0 . . ?
CA9 CA11 CA3 120.0 . . ?
CA19 CA11 CA3 108.0 . . ?
CA10 CA12 CA1 120.0 . . ?
CA10 CA12 CA13 120.0 . . ?
CA1 CA12 CA13 108.0 . . ?
CA10 CA12 Li1 72(2) . . ?
CA1 CA12 Li1 91.2(12) . . ?
CA13 CA12 Li1 73.3(16) . . ?
CA16 CA13 CA6 120.0 . . ?
CA16 CA13 CA12 120.0 . . ?
CA6 CA13 CA12 108.0 . . ?
CA16 CA13 Li1 72.7(7) . . ?
CA6 CA13 Li1 91.4(19) . . ?
CA12 CA13 Li1 72.2(10) . . ?
CA15 CA14 CA10 120.1 . . ?
CA15 CA14 CA21 120.0 . . ?
CA10 CA14 CA21 108.0 . . ?
CA15 CA14 Li1 73.7(10) . . ?
CA10 CA14 Li1 73.2(7) . . ?
CA21 CA14 Li1 89(2) . . ?
CA14 CA15 CA16 120.0 . . ?
CA14 CA15 CA50 120.0 . . ?
CA16 CA15 CA50 108.0 . . ?
CA14 CA15 Li1 72.6(16) . . ?
CA16 CA15 Li1 74(2) . . ?
CA50 CA15 Li1 89.8(8) . . ?
CA13 CA16 CA55 120.0 . . ?
CA13 CA16 CA15 120.0 . . ?
CA55 CA16 CA15 108.0 . . ?
CA13 CA16 Li1 74.3(12) . . ?
CA55 CA16 Li1 90.7(11) . . ?
CA15 CA16 Li1 71(2) . . ?
CA25 CA17 CA19 120.0 . . ?
CA25 CA17 CA35 120.0 . . ?
CA19 CA17 CA35 108.0 . . ?
CA20 CA18 CA27 120.0 . . ?
CA20 CA18 CA22 120.0 . . ?
CA27 CA18 CA22 108.0 . . ?
CA27 CA19 CA11 120.0 . . ?
CA27 CA19 CA17 120.0 . . ?
CA11 CA19 CA17 108.0 . . ?
CA18 CA20 CA21 120.0 . . ?
CA18 CA20 CA9 120.0 . . ?
CA21 CA20 CA9 108.0 . . ?
CA24 CA21 CA20 120.0 . . ?
CA24 CA21 CA14 120.0 . . ?
CA20 CA21 CA14 108.0 . . ?
CA23 CA22 CA29 120.0 . . ?
CA23 CA22 CA18 120.0 . . ?
CA29 CA22 CA18 108.0 . . ?
CA22 CA23 CA24 120.0 . . ?
CA22 CA23 CA46 120.0 . . ?
CA24 CA23 CA46 108.0 . . ?
CA21 CA24 CA51 120.0 . . ?
CA21 CA24 CA23 120.0 . . ?
CA51 CA24 CA23 108.0 . . ?
CA17 CA25 CA26 120.0 . . ?
CA17 CA25 CA36 120.0 . . ?
CA26 CA25 CA36 108.0 . . ?
CA28 CA26 CA30 120.0 . . ?
CA28 CA26 CA25 120.0 . . ?
CA30 CA26 CA25 108.1 . . ?
CA19 CA27 CA18 120.0 . . ?
CA19 CA27 CA28 120.0 . . ?
CA18 CA27 CA28 108.0 . . ?
CA26 CA28 CA29 120.0 . . ?
CA26 CA28 CA27 120.0 . . ?
CA29 CA28 CA27 108.0 . . ?
CA32 CA29 CA22 120.0 . . ?
CA32 CA29 CA28 120.0 . . ?
CA22 CA29 CA28 108.0 . . ?
CA31 CA30 CA26 120.1 . . ?
CA31 CA30 CA37 120.0 . . ?
CA26 CA30 CA37 108.0 . . ?
CA30 CA31 CA42 120.0 . . ?
CA30 CA31 CA32 120.0 . . ?
CA42 CA31 CA32 108.0 . . ?
CA29 CA32 CA31 120.0 . . ?
CA29 CA32 CA47 120.0 . . ?
CA31 CA32 CA47 108.0 . . ?
CA35 CA33 CA4 120.1 . . ?
CA35 CA33 CA34 120.0 . . ?
CA4 CA33 CA34 107.9 . . ?
CA36 CA34 CA38 120.0 . . ?
CA36 CA34 CA33 119.9 . . ?
CA38 CA34 CA33 108.0 . . ?
CA33 CA35 CA3 120.0 . . ?
CA33 CA35 CA17 120.0 . . ?
CA3 CA35 CA17 108.0 . . ?
CA34 CA36 CA37 120.0 . . ?
CA34 CA36 CA25 120.0 . . ?
CA37 CA36 CA25 108.0 . . ?
CA40 CA37 CA36 120.0 . . ?
CA40 CA37 CA30 120.0 . . ?
CA36 CA37 CA30 108.0 . . ?
CA39 CA38 CA34 120.0 . . ?
CA39 CA38 CA5 120.0 . . ?
CA34 CA38 CA5 108.0 . . ?
CA38 CA39 CA58 120.1 . . ?
CA38 CA39 CA40 119.9 . . ?
CA58 CA39 CA40 108.0 . . ?
CA37 CA40 CA43 120.0 . . ?
CA37 CA40 CA39 120.0 . . ?
CA43 CA40 CA39 108.0 . . ?
CA44 CA41 CA47 120.0 . . ?
CA44 CA41 CA42 120.0 . . ?
CA47 CA41 CA42 108.0 . . ?
CA43 CA42 CA41 120.0 . . ?
CA43 CA42 CA31 120.0 . . ?
CA41 CA42 CA31 108.0 . . ?
CA42 CA43 CA40 120.0 . . ?
CA42 CA43 CA57 120.0 . . ?
CA40 CA43 CA57 108.0 . . ?
CA41 CA44 CA60 120.0 . . ?
CA41 CA44 CA48 119.9 . . ?
CA60 CA44 CA48 108.0 . . ?
CA48 CA45 CA46 120.0 . . ?
CA48 CA45 CA51 120.0 . . ?
CA46 CA45 CA51 108.0 . . ?
CA47 CA46 CA45 120.0 . . ?
CA47 CA46 CA23 120.0 . . ?
CA45 CA46 CA23 108.0 . . ?
CA46 CA47 CA41 120.0 . . ?
CA46 CA47 CA32 120.0 . . ?
CA41 CA47 CA32 108.0 . . ?
CA45 CA48 CA44 120.0 . . ?
CA45 CA48 CA52 120.0 . . ?
CA44 CA48 CA52 108.0 . . ?
CA52 CA49 CA50 120.0 . . ?
CA52 CA49 CA55 120.0 . . ?
CA50 CA49 CA55 108.0 . . ?
CA51 CA50 CA49 120.0 . . ?
CA51 CA50 CA15 120.0 . . ?
CA49 CA50 CA15 108.0 . . ?
CA50 CA51 CA24 120.0 . . ?
CA50 CA51 CA45 120.0 . . ?
CA24 CA51 CA45 108.0 . . ?
CA49 CA52 CA56 120.0 . . ?
CA49 CA52 CA48 120.0 . . ?
CA56 CA52 CA48 108.0 . . ?
CA56 CA53 CA54 120.0 . . ?
CA56 CA53 CA59 120.0 . . ?
CA54 CA53 CA59 108.0 . . ?
CA55 CA54 CA53 120.0 . . ?
CA55 CA54 CA7 120.0 . . ?
CA53 CA54 CA7 108.0 . . ?
CA54 CA55 CA16 120.0 . . ?
CA54 CA55 CA49 120.0 . . ?
CA16 CA55 CA49 108.0 . . ?
CA53 CA56 CA60 120.0 . . ?
CA53 CA56 CA52 120.0 . . ?
CA60 CA56 CA52 108.0 . . ?
CA60 CA57 CA58 120.0 . . ?
CA60 CA57 CA43 120.0 . . ?
CA58 CA57 CA43 108.0 . . ?
CA59 CA58 CA57 120.0 . . ?
CA59 CA58 CA39 120.0 . . ?
CA57 CA58 CA39 108.0 . . ?
CA58 CA59 CA8 120.0 . . ?
CA58 CA59 CA53 120.0 . . ?
CA8 CA59 CA53 108.0 . . ?
CA57 CA60 CA44 120.0 . . ?
CA57 CA60 CA56 120.0 . . ?
CA44 CA60 CA56 108.0 . . ?
CM2 CM1 CB18 120.0 . . ?
CM1 CM2 CB24 120.0 . . ?
CM4 CM3 CB4 120.1 . . ?
CM4 CM3 Li1 58.9(12) . . ?
CB4 CM3 Li1 88.7(7) . . ?
CM3 CM4 CB7 120.0 . . ?
CM3 CM4 Li1 92(2) . . ?
CB7 CM4 Li1 69.8(10) . . ?
CB3 CB1 CB2 120.0 . . ?
CB3 CB1 CB12 120.0 . . ?
CB2 CB1 CB12 108.0 . . ?
CB4 CB2 CB1 120.0 . . ?
CB4 CB2 CB6 120.0 . . ?
CB1 CB2 CB6 108.0 . . ?
CB1 CB3 CB28 120.0 . . ?
CB1 CB3 CB11 120.0 . . ?
CB28 CB3 CB11 108.0 . . ?
CB2 CB4 CM3 120.0 . . ?
CB2 CB4 CB27 119.9 . . ?
CM3 CB4 CB27 108.1 . . ?
CB8 CB5 CB16 120.0 . . ?
CB8 CB5 CB29 120.0 . . ?
CB16 CB5 CB29 108.0 . . ?
CB8 CB5 Li1 61.6(12) . . ?
CB16 CB5 Li1 88.6(7) . . ?
CB29 CB5 Li1 87.5(16) . . ?
CB7 CB6 CB13 120.0 . . ?
CB7 CB6 CB2 120.0 . . ?
CB13 CB6 CB2 108.0 . . ?
CB7 CB6 Li1 60.4(8) . . ?
CB13 CB6 Li1 86.4(15) . . ?
CB2 CB6 Li1 91.2(18) . . ?
CB6 CB7 CB8 120.1 . . ?
CB6 CB7 CM4 120.0 . . ?
CB8 CB7 CM4 107.9 . . ?
CB6 CB7 Li1 89.1(8) . . ?
CB8 CB7 Li1 70(2) . . ?
CM4 CB7 Li1 75.3(16) . . ?
CB5 CB8 CB7 119.9 . . ?
CB5 CB8 Li1 86.5(18) . . ?
CB7 CB8 Li1 74(2) . . ?
CB11 CB9 CB10 120.0 . . ?
CB11 CB9 CB20 120.0 . . ?
CB10 CB9 CB20 108.0 . . ?
CB12 CB10 CB9 120.0 . . ?
CB12 CB10 CB14 120.0 . . ?
CB9 CB10 CB14 108.0 . . ?
CB9 CB11 CB19 120.0 . . ?
CB9 CB11 CB3 120.0 . . ?
CB19 CB11 CB3 108.0 . . ?
CB10 CB12 CB1 120.0 . . ?
CB10 CB12 CB13 120.0 . . ?
CB1 CB12 CB13 108.0 . . ?
CB16 CB13 CB6 120.0 . . ?
CB16 CB13 CB12 120.0 . . ?
CB6 CB13 CB12 108.0 . . ?
CB15 CB14 CB10 120.0 . . ?
CB15 CB14 CB21 120.0 . . ?
CB10 CB14 CB21 108.0 . . ?
CB14 CB15 CB16 120.0 . . ?
CB14 CB15 CB22 120.0 . . ?
CB16 CB15 CB22 108.0 . . ?
CB13 CB16 CB5 120.0 . . ?
CB13 CB16 CB15 120.0 . . ?
CB5 CB16 CB15 108.0 . . ?
CB19 CB17 CB18 120.1 . . ?
CB20 CB18 CB17 120.0 . . ?
CB20 CB18 CM1 120.0 . . ?
CB17 CB18 CM1 108.0 . . ?
CB17 CB19 CB11 120.0 . . ?
CB17 CB19 CB25 120.0 . . ?
CB11 CB19 CB25 108.0 . . ?
CB18 CB20 CB21 120.0 . . ?
CB18 CB20 CB9 120.0 . . ?
CB21 CB20 CB9 108.0 . . ?
CB24 CB21 CB20 120.0 . . ?
CB24 CB21 CB14 120.0 . . ?
CB20 CB21 CB14 108.0 . . ?
CB23 CB22 CB29 120.0 . . ?
CB23 CB22 CB15 120.0 . . ?
CB29 CB22 CB15 108.0 . . ?
CB22 CB23 CB24 120.0 . . ?
CB21 CB24 CB23 120.0 . . ?
CB21 CB24 CM2 120.0 . . ?
CB23 CB24 CM2 108.0 . . ?
CB19 CB25 CB28 108.0 . . ?
CB28 CB27 CB4 120.1 . . ?
CB27 CB28 CB3 120.0 . . ?
CB27 CB28 CB25 120.0 . . ?
CB3 CB28 CB25 108.0 . . ?
CB22 CB29 CB5 108.0 . . ?
 
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
S1 N1 S1 O1 9.8(6) 8 . . . ?
S1 N1 S1 O2 150.6(5) 8 . . . ?
S1 N1 S1 C2 -103.3(5) 8 . . . ?
O1 S1 C2 F3 -166.7(4) . . . . ?
O2 S1 C2 F3 67.7(4) . . . . ?
N1 S1 C2 F3 -44.2(4) . . . . ?
O1 S1 C2 F2 72.7(3) . . . . ?
O2 S1 C2 F2 -52.9(3) . . . . ?
N1 S1 C2 F2 -164.8(3) . . . . ?
O1 S1 C2 F1 -46.8(4) . . . . ?
O2 S1 C2 F1 -172.5(3) . . . . ?
N1 S1 C2 F1 75.6(3) . . . . ?
CA3 CA1 CA2 CA4 0.0 . . . . ?
CA12 CA1 CA2 CA4 -142.6 . . . . ?
CA3 CA1 CA2 CA6 142.6 . . . . ?
CA12 CA1 CA2 CA6 0.0 . . . . ?
CA2 CA1 CA3 CA35 0.0 . . . . ?
CA12 CA1 CA3 CA35 138.2 . . . . ?
CA2 CA1 CA3 CA11 -138.2 . . . . ?
CA12 CA1 CA3 CA11 0.0 . . . . ?
CA6 CA2 CA4 CA5 0.0 . . . . ?
CA1 CA2 CA4 CA5 138.2 . . . . ?
CA6 CA2 CA4 CA33 -138.2 . . . . ?
CA1 CA2 CA4 CA33 0.0 . . . . ?
CA2 CA4 CA5 CA8 0.0 . . . . ?
CA33 CA4 CA5 CA8 142.6 . . . . ?
CA2 CA4 CA5 CA38 -142.6 . . . . ?
CA33 CA4 CA5 CA38 0.0 . . . . ?
CA4 CA2 CA6 CA7 0.0 . . . . ?
CA1 CA2 CA6 CA7 -142.6 . . . . ?
CA4 CA2 CA6 CA13 142.7 . . . . ?
CA1 CA2 CA6 CA13 0.0 . . . . ?
CA4 CA2 CA6 Li1 88.4(11) . . . . ?
CA1 CA2 CA6 Li1 -54.3(11) . . . . ?
CA2 CA6 CA7 CA54 138.2 . . . . ?
CA13 CA6 CA7 CA54 -0.1 . . . . ?
Li1 CA6 CA7 CA54 53.5(8) . . . . ?
CA2 CA6 CA7 CA8 0.0 . . . . ?
CA13 CA6 CA7 CA8 -138.2 . . . . ?
Li1 CA6 CA7 CA8 -84.7(8) . . . . ?
CA4 CA5 CA8 CA59 -138.2 . . . . ?
CA38 CA5 CA8 CA59 0.0 . . . . ?
CA4 CA5 CA8 CA7 0.0 . . . . ?
CA38 CA5 CA8 CA7 138.2 . . . . ?
CA6 CA7 CA8 CA5 0.0 . . . . ?
CA54 CA7 CA8 CA5 -142.7 . . . . ?
CA6 CA7 CA8 CA59 142.7 . . . . ?
CA54 CA7 CA8 CA59 0.0 . . . . ?
CA11 CA9 CA10 CA12 0.0 . . . . ?
CA20 CA9 CA10 CA12 -142.6 . . . . ?
CA11 CA9 CA10 CA14 142.6 . . . . ?
CA20 CA9 CA10 CA14 0.0 . . . . ?
CA11 CA9 CA10 Li1 72.1(18) . . . . ?
CA20 CA9 CA10 Li1 -70.5(18) . . . . ?
CA10 CA9 CA11 CA19 -138.2 . . . . ?
CA20 CA9 CA11 CA19 0.1 . . . . ?
CA10 CA9 CA11 CA3 -0.1 . . . . ?
CA20 CA9 CA11 CA3 138.2 . . . . ?
CA1 CA3 CA11 CA9 0.0 . . . . ?
CA35 CA3 CA11 CA9 -142.5 . . . . ?
CA1 CA3 CA11 CA19 142.6 . . . . ?
CA35 CA3 CA11 CA19 0.0 . . . . ?
CA9 CA10 CA12 CA1 0.0 . . . . ?
CA14 CA10 CA12 CA1 -138.2 . . . . ?
Li1 CA10 CA12 CA1 -80.6(6) . . . . ?
CA9 CA10 CA12 CA13 138.2 . . . . ?
CA14 CA10 CA12 CA13 0.0 . . . . ?
Li1 CA10 CA12 CA13 57.6(6) . . . . ?
CA9 CA10 CA12 Li1 80.6(6) . . . . ?
CA14 CA10 CA12 Li1 -57.5(6) . . . . ?
CA3 CA1 CA12 CA10 0.0 . . . . ?
CA2 CA1 CA12 CA10 142.6 . . . . ?
CA3 CA1 CA12 CA13 -142.7 . . . . ?
CA2 CA1 CA12 CA13 0.0 . . . . ?
CA3 CA1 CA12 Li1 -70(2) . . . . ?
CA2 CA1 CA12 Li1 73(2) . . . . ?
CA7 CA6 CA13 CA16 0.1 . . . . ?
CA2 CA6 CA13 CA16 -142.6 . . . . ?
Li1 CA6 CA13 CA16 -70.8(4) . . . . ?
CA7 CA6 CA13 CA12 142.7 . . . . ?
CA2 CA6 CA13 CA12 0.0 . . . . ?
Li1 CA6 CA13 CA12 71.8(4) . . . . ?
CA7 CA6 CA13 Li1 70.9(4) . . . . ?
CA2 CA6 CA13 Li1 -71.8(4) . . . . ?
CA10 CA12 CA13 CA16 0.0 . . . . ?
CA1 CA12 CA13 CA16 142.6 . . . . ?
Li1 CA12 CA13 CA16 56.9(18) . . . . ?
CA10 CA12 CA13 CA6 -142.6 . . . . ?
CA1 CA12 CA13 CA6 0.0 . . . . ?
Li1 CA12 CA13 CA6 -85.6(18) . . . . ?
CA10 CA12 CA13 Li1 -57.0(18) . . . . ?
CA1 CA12 CA13 Li1 85.7(18) . . . . ?
CA12 CA10 CA14 CA15 0.0 . . . . ?
CA9 CA10 CA14 CA15 -142.6 . . . . ?
Li1 CA10 CA14 CA15 -59(2) . . . . ?
CA12 CA10 CA14 CA21 142.6 . . . . ?
CA9 CA10 CA14 CA21 0.1 . . . . ?
Li1 CA10 CA14 CA21 84(2) . . . . ?
CA12 CA10 CA14 Li1 59(2) . . . . ?
CA9 CA10 CA14 Li1 -84(2) . . . . ?
CA10 CA14 CA15 CA16 0.0 . . . . ?
CA21 CA14 CA15 CA16 -138.2 . . . . ?
Li1 CA14 CA15 CA16 -58.8(18) . . . . ?
CA10 CA14 CA15 CA50 138.2 . . . . ?
CA21 CA14 CA15 CA50 -0.1 . . . . ?
Li1 CA14 CA15 CA50 79.4(18) . . . . ?
CA10 CA14 CA15 Li1 58.9(18) . . . . ?
CA21 CA14 CA15 Li1 -79.4(18) . . . . ?
CA6 CA13 CA16 CA55 0.0 . . . . ?
CA12 CA13 CA16 CA55 -138.2 . . . . ?
Li1 CA13 CA16 CA55 -81(2) . . . . ?
CA6 CA13 CA16 CA15 138.2 . . . . ?
CA12 CA13 CA16 CA15 0.0 . . . . ?
Li1 CA13 CA16 CA15 57(2) . . . . ?
CA6 CA13 CA16 Li1 81(2) . . . . ?
CA12 CA13 CA16 Li1 -57(2) . . . . ?
CA14 CA15 CA16 CA13 0.0 . . . . ?
CA50 CA15 CA16 CA13 -142.6 . . . . ?
Li1 CA15 CA16 CA13 -58.2(6) . . . . ?
CA14 CA15 CA16 CA55 142.6 . . . . ?
CA50 CA15 CA16 CA55 0.0 . . . . ?
Li1 CA15 CA16 CA55 84.4(6) . . . . ?
CA14 CA15 CA16 Li1 58.2(6) . . . . ?
CA50 CA15 CA16 Li1 -84.4(6) . . . . ?
CA9 CA11 CA19 CA27 0.0 . . . . ?
CA3 CA11 CA19 CA27 -142.6 . . . . ?
CA9 CA11 CA19 CA17 142.6 . . . . ?
CA3 CA11 CA19 CA17 0.0 . . . . ?
CA25 CA17 CA19 CA27 0.0 . . . . ?
CA35 CA17 CA19 CA27 142.6 . . . . ?
CA25 CA17 CA19 CA11 -142.6 . . . . ?
CA35 CA17 CA19 CA11 0.0 . . . . ?
CA27 CA18 CA20 CA21 138.2 . . . . ?
CA22 CA18 CA20 CA21 0.0 . . . . ?
CA27 CA18 CA20 CA9 0.0 . . . . ?
CA22 CA18 CA20 CA9 -138.2 . . . . ?
CA11 CA9 CA20 CA18 -0.1 . . . . ?
CA10 CA9 CA20 CA18 142.6 . . . . ?
CA11 CA9 CA20 CA21 -142.7 . . . . ?
CA10 CA9 CA20 CA21 0.0 . . . . ?
CA18 CA20 CA21 CA24 -0.1 . . . . ?
CA9 CA20 CA21 CA24 142.6 . . . . ?
CA18 CA20 CA21 CA14 -142.6 . . . . ?
CA9 CA20 CA21 CA14 0.0 . . . . ?
CA15 CA14 CA21 CA24 0.1 . . . . ?
CA10 CA14 CA21 CA24 -142.6 . . . . ?
Li1 CA14 CA21 CA24 -70.55(8) . . . . ?
CA15 CA14 CA21 CA20 142.7 . . . . ?
CA10 CA14 CA21 CA20 -0.1 . . . . ?
Li1 CA14 CA21 CA20 72.01(8) . . . . ?
CA20 CA18 CA22 CA23 0.0 . . . . ?
CA27 CA18 CA22 CA23 -142.6 . . . . ?
CA20 CA18 CA22 CA29 142.6 . . . . ?
CA27 CA18 CA22 CA29 0.0 . . . . ?
CA29 CA22 CA23 CA24 -138.2 . . . . ?
CA18 CA22 CA23 CA24 0.0 . . . . ?
CA29 CA22 CA23 CA46 0.0 . . . . ?
CA18 CA22 CA23 CA46 138.2 . . . . ?
CA20 CA21 CA24 CA51 -138.2 . . . . ?
CA14 CA21 CA24 CA51 -0.1 . . . . ?
CA20 CA21 CA24 CA23 0.1 . . . . ?
CA14 CA21 CA24 CA23 138.2 . . . . ?
CA22 CA23 CA24 CA21 -0.1 . . . . ?
CA46 CA23 CA24 CA21 -142.7 . . . . ?
CA22 CA23 CA24 CA51 142.6 . . . . ?
CA46 CA23 CA24 CA51 0.1 . . . . ?
CA19 CA17 CA25 CA26 0.0 . . . . ?
CA35 CA17 CA25 CA26 -138.2 . . . . ?
CA19 CA17 CA25 CA36 138.2 . . . . ?
CA35 CA17 CA25 CA36 0.0 . . . . ?
CA17 CA25 CA26 CA28 -0.1 . . . . ?
CA36 CA25 CA26 CA28 -142.7 . . . . ?
CA17 CA25 CA26 CA30 142.6 . . . . ?
CA36 CA25 CA26 CA30 0.0 . . . . ?
CA11 CA19 CA27 CA18 0.0 . . . . ?
CA17 CA19 CA27 CA18 -138.2 . . . . ?
CA11 CA19 CA27 CA28 138.2 . . . . ?
CA17 CA19 CA27 CA28 0.0 . . . . ?
CA20 CA18 CA27 CA19 0.0 . . . . ?
CA22 CA18 CA27 CA19 142.6 . . . . ?
CA20 CA18 CA27 CA28 -142.7 . . . . ?
CA22 CA18 CA27 CA28 0.0 . . . . ?
CA30 CA26 CA28 CA29 0.0 . . . . ?
CA25 CA26 CA28 CA29 138.2 . . . . ?
CA30 CA26 CA28 CA27 -138.2 . . . . ?
CA25 CA26 CA28 CA27 0.1 . . . . ?
CA19 CA27 CA28 CA26 -0.1 . . . . ?
CA18 CA27 CA28 CA26 142.6 . . . . ?
CA19 CA27 CA28 CA29 -142.7 . . . . ?
CA18 CA27 CA28 CA29 0.0 . . . . ?
CA23 CA22 CA29 CA32 0.0 . . . . ?
CA18 CA22 CA29 CA32 -142.6 . . . . ?
CA23 CA22 CA29 CA28 142.6 . . . . ?
CA18 CA22 CA29 CA28 0.0 . . . . ?
CA26 CA28 CA29 CA32 0.0 . . . . ?
CA27 CA28 CA29 CA32 142.6 . . . . ?
CA26 CA28 CA29 CA22 -142.6 . . . . ?
CA27 CA28 CA29 CA22 0.0 . . . . ?
CA28 CA26 CA30 CA31 0.0 . . . . ?
CA25 CA26 CA30 CA31 -142.6 . . . . ?
CA28 CA26 CA30 CA37 142.6 . . . . ?
CA25 CA26 CA30 CA37 0.0 . . . . ?
CA26 CA30 CA31 CA42 138.1 . . . . ?
CA37 CA30 CA31 CA42 0.0 . . . . ?
CA26 CA30 CA31 CA32 0.0 . . . . ?
CA37 CA30 CA31 CA32 -138.2 . . . . ?
CA22 CA29 CA32 CA31 138.2 . . . . ?
CA28 CA29 CA32 CA31 0.0 . . . . ?
CA22 CA29 CA32 CA47 0.0 . . . . ?
CA28 CA29 CA32 CA47 -138.2 . . . . ?
CA30 CA31 CA32 CA29 0.0 . . . . ?
CA42 CA31 CA32 CA29 -142.6 . . . . ?
CA30 CA31 CA32 CA47 142.6 . . . . ?
CA42 CA31 CA32 CA47 0.0 . . . . ?
CA2 CA4 CA33 CA35 0.0 . . . . ?
CA5 CA4 CA33 CA35 -142.6 . . . . ?
CA2 CA4 CA33 CA34 142.6 . . . . ?
CA5 CA4 CA33 CA34 0.1 . . . . ?
CA35 CA33 CA34 CA36 0.0 . . . . ?
CA4 CA33 CA34 CA36 -142.6 . . . . ?
CA35 CA33 CA34 CA38 142.6 . . . . ?
CA4 CA33 CA34 CA38 0.0 . . . . ?
CA4 CA33 CA35 CA3 0.0 . . . . ?
CA34 CA33 CA35 CA3 -138.2 . . . . ?
CA4 CA33 CA35 CA17 138.2 . . . . ?
CA34 CA33 CA35 CA17 0.0 . . . . ?
CA1 CA3 CA35 CA33 0.0 . . . . ?
CA11 CA3 CA35 CA33 142.6 . . . . ?
CA1 CA3 CA35 CA17 -142.6 . . . . ?
CA11 CA3 CA35 CA17 0.0 . . . . ?
CA25 CA17 CA35 CA33 0.0 . . . . ?
CA19 CA17 CA35 CA33 -142.6 . . . . ?
CA25 CA17 CA35 CA3 142.6 . . . . ?
CA19 CA17 CA35 CA3 0.0 . . . . ?
CA38 CA34 CA36 CA37 0.1 . . . . ?
CA33 CA34 CA36 CA37 138.2 . . . . ?
CA38 CA34 CA36 CA25 -138.2 . . . . ?
CA33 CA34 CA36 CA25 0.0 . . . . ?
CA17 CA25 CA36 CA34 0.0 . . . . ?
CA26 CA25 CA36 CA34 142.6 . . . . ?
CA17 CA25 CA36 CA37 -142.6 . . . . ?
CA26 CA25 CA36 CA37 0.0 . . . . ?
CA34 CA36 CA37 CA40 0.0 . . . . ?
CA25 CA36 CA37 CA40 142.6 . . . . ?
CA34 CA36 CA37 CA30 -142.7 . . . . ?
CA25 CA36 CA37 CA30 0.0 . . . . ?
CA31 CA30 CA37 CA40 0.0 . . . . ?
CA26 CA30 CA37 CA40 -142.6 . . . . ?
CA31 CA30 CA37 CA36 142.7 . . . . ?
CA26 CA30 CA37 CA36 0.0 . . . . ?
CA36 CA34 CA38 CA39 -0.1 . . . . ?
CA33 CA34 CA38 CA39 -142.6 . . . . ?
CA36 CA34 CA38 CA5 142.6 . . . . ?
CA33 CA34 CA38 CA5 0.0 . . . . ?
CA8 CA5 CA38 CA39 0.0 . . . . ?
CA4 CA5 CA38 CA39 142.7 . . . . ?
CA8 CA5 CA38 CA34 -142.6 . . . . ?
CA4 CA5 CA38 CA34 0.0 . . . . ?
CA34 CA38 CA39 CA58 138.2 . . . . ?
CA5 CA38 CA39 CA58 -0.1 . . . . ?
CA34 CA38 CA39 CA40 0.0 . . . . ?
CA5 CA38 CA39 CA40 -138.2 . . . . ?
CA36 CA37 CA40 CA43 -138.2 . . . . ?
CA30 CA37 CA40 CA43 0.0 . . . . ?
CA36 CA37 CA40 CA39 0.0 . . . . ?
CA30 CA37 CA40 CA39 138.2 . . . . ?
CA38 CA39 CA40 CA37 0.0 . . . . ?
CA58 CA39 CA40 CA37 -142.6 . . . . ?
CA38 CA39 CA40 CA43 142.7 . . . . ?
CA58 CA39 CA40 CA43 0.0 . . . . ?
CA44 CA41 CA42 CA43 0.0 . . . . ?
CA47 CA41 CA42 CA43 -142.6 . . . . ?
CA44 CA41 CA42 CA31 142.7 . . . . ?
CA47 CA41 CA42 CA31 0.0 . . . . ?
CA30 CA31 CA42 CA43 0.1 . . . . ?
CA32 CA31 CA42 CA43 142.6 . . . . ?
CA30 CA31 CA42 CA41 -142.6 . . . . ?
CA32 CA31 CA42 CA41 0.0 . . . . ?
CA41 CA42 CA43 CA40 138.2 . . . . ?
CA31 CA42 CA43 CA40 0.0 . . . . ?
CA41 CA42 CA43 CA57 0.0 . . . . ?
CA31 CA42 CA43 CA57 -138.2 . . . . ?
CA37 CA40 CA43 CA42 0.0 . . . . ?
CA39 CA40 CA43 CA42 -142.6 . . . . ?
CA37 CA40 CA43 CA57 142.6 . . . . ?
CA39 CA40 CA43 CA57 0.0 . . . . ?
CA47 CA41 CA44 CA60 138.1 . . . . ?
CA42 CA41 CA44 CA60 -0.1 . . . . ?
CA47 CA41 CA44 CA48 0.0 . . . . ?
CA42 CA41 CA44 CA48 -138.2 . . . . ?
CA48 CA45 CA46 CA47 0.0 . . . . ?
CA51 CA45 CA46 CA47 -142.6 . . . . ?
CA48 CA45 CA46 CA23 142.6 . . . . ?
CA51 CA45 CA46 CA23 0.0 . . . . ?
CA22 CA23 CA46 CA47 0.0 . . . . ?
CA24 CA23 CA46 CA47 142.6 . . . . ?
CA22 CA23 CA46 CA45 -142.6 . . . . ?
CA24 CA23 CA46 CA45 -0.1 . . . . ?
CA45 CA46 CA47 CA41 0.0 . . . . ?
CA23 CA46 CA47 CA41 -138.2 . . . . ?
CA45 CA46 CA47 CA32 138.2 . . . . ?
CA23 CA46 CA47 CA32 0.0 . . . . ?
CA44 CA41 CA47 CA46 0.0 . . . . ?
CA42 CA41 CA47 CA46 142.6 . . . . ?
CA44 CA41 CA47 CA32 -142.6 . . . . ?
CA42 CA41 CA47 CA32 0.0 . . . . ?
CA29 CA32 CA47 CA46 0.0 . . . . ?
CA31 CA32 CA47 CA46 -142.6 . . . . ?
CA29 CA32 CA47 CA41 142.6 . . . . ?
CA31 CA32 CA47 CA41 0.0 . . . . ?
CA46 CA45 CA48 CA44 0.0 . . . . ?
CA51 CA45 CA48 CA44 138.2 . . . . ?
CA46 CA45 CA48 CA52 -138.2 . . . . ?
CA51 CA45 CA48 CA52 0.0 . . . . ?
CA41 CA44 CA48 CA45 0.0 . . . . ?
CA60 CA44 CA48 CA45 -142.6 . . . . ?
CA41 CA44 CA48 CA52 142.6 . . . . ?
CA60 CA44 CA48 CA52 0.0 . . . . ?
CA52 CA49 CA50 CA51 0.0 . . . . ?
CA55 CA49 CA50 CA51 -142.6 . . . . ?
CA52 CA49 CA50 CA15 142.6 . . . . ?
CA55 CA49 CA50 CA15 0.0 . . . . ?
CA14 CA15 CA50 CA51 0.0 . . . . ?
CA16 CA15 CA50 CA51 142.6 . . . . ?
Li1 CA15 CA50 CA51 70(2) . . . . ?
CA14 CA15 CA50 CA49 -142.6 . . . . ?
CA16 CA15 CA50 CA49 0.0 . . . . ?
Li1 CA15 CA50 CA49 -73(2) . . . . ?
CA49 CA50 CA51 CA24 138.2 . . . . ?
CA15 CA50 CA51 CA24 0.0 . . . . ?
CA49 CA50 CA51 CA45 0.0 . . . . ?
CA15 CA50 CA51 CA45 -138.2 . . . . ?
CA21 CA24 CA51 CA50 0.1 . . . . ?
CA23 CA24 CA51 CA50 -142.7 . . . . ?
CA21 CA24 CA51 CA45 142.7 . . . . ?
CA23 CA24 CA51 CA45 0.0 . . . . ?
CA48 CA45 CA51 CA50 0.0 . . . . ?
CA46 CA45 CA51 CA50 142.6 . . . . ?
CA48 CA45 CA51 CA24 -142.6 . . . . ?
CA46 CA45 CA51 CA24 0.0 . . . . ?
CA50 CA49 CA52 CA56 -138.2 . . . . ?
CA55 CA49 CA52 CA56 0.0 . . . . ?
CA50 CA49 CA52 CA48 0.0 . . . . ?
CA55 CA49 CA52 CA48 138.2 . . . . ?
CA45 CA48 CA52 CA49 0.0 . . . . ?
CA44 CA48 CA52 CA49 -142.6 . . . . ?
CA45 CA48 CA52 CA56 142.6 . . . . ?
CA44 CA48 CA52 CA56 0.0 . . . . ?
CA56 CA53 CA54 CA55 0.0 . . . . ?
CA59 CA53 CA54 CA55 -142.6 . . . . ?
CA56 CA53 CA54 CA7 142.6 . . . . ?
CA59 CA53 CA54 CA7 0.0 . . . . ?
CA6 CA7 CA54 CA55 0.0 . . . . ?
CA8 CA7 CA54 CA55 142.6 . . . . ?
CA6 CA7 CA54 CA53 -142.6 . . . . ?
CA8 CA7 CA54 CA53 0.0 . . . . ?
CA53 CA54 CA55 CA16 138.2 . . . . ?
CA7 CA54 CA55 CA16 0.0 . . . . ?
CA53 CA54 CA55 CA49 0.0 . . . . ?
CA7 CA54 CA55 CA49 -138.2 . . . . ?
CA13 CA16 CA55 CA54 0.0 . . . . ?
CA15 CA16 CA55 CA54 -142.6 . . . . ?
Li1 CA16 CA55 CA54 -72(2) . . . . ?
CA13 CA16 CA55 CA49 142.6 . . . . ?
CA15 CA16 CA55 CA49 0.0 . . . . ?
Li1 CA16 CA55 CA49 70(2) . . . . ?
CA52 CA49 CA55 CA54 0.0 . . . . ?
CA50 CA49 CA55 CA54 142.6 . . . . ?
CA52 CA49 CA55 CA16 -142.7 . . . . ?
CA50 CA49 CA55 CA16 0.0 . . . . ?
CA54 CA53 CA56 CA60 -138.1 . . . . ?
CA59 CA53 CA56 CA60 0.0 . . . . ?
CA54 CA53 CA56 CA52 0.1 . . . . ?
CA59 CA53 CA56 CA52 138.2 . . . . ?
CA49 CA52 CA56 CA53 -0.1 . . . . ?
CA48 CA52 CA56 CA53 -142.7 . . . . ?
CA49 CA52 CA56 CA60 142.6 . . . . ?
CA48 CA52 CA56 CA60 0.0 . . . . ?
CA42 CA43 CA57 CA60 0.0 . . . . ?
CA40 CA43 CA57 CA60 -142.6 . . . . ?
CA42 CA43 CA57 CA58 142.6 . . . . ?
CA40 CA43 CA57 CA58 0.0 . . . . ?
CA60 CA57 CA58 CA59 0.0 . . . . ?
CA43 CA57 CA58 CA59 -142.6 . . . . ?
CA60 CA57 CA58 CA39 142.6 . . . . ?
CA43 CA57 CA58 CA39 0.0 . . . . ?
CA38 CA39 CA58 CA59 0.1 . . . . ?
CA40 CA39 CA58 CA59 142.6 . . . . ?
CA38 CA39 CA58 CA57 -142.6 . . . . ?
CA40 CA39 CA58 CA57 0.0 . . . . ?
CA57 CA58 CA59 CA8 138.2 . . . . ?
CA39 CA58 CA59 CA8 -0.1 . . . . ?
CA57 CA58 CA59 CA53 0.0 . . . . ?
CA39 CA58 CA59 CA53 -138.2 . . . . ?
CA5 CA8 CA59 CA58 0.0 . . . . ?
CA7 CA8 CA59 CA58 -142.6 . . . . ?
CA5 CA8 CA59 CA53 142.6 . . . . ?
CA7 CA8 CA59 CA53 0.0 . . . . ?
CA56 CA53 CA59 CA58 0.0 . . . . ?
CA54 CA53 CA59 CA58 142.6 . . . . ?
CA56 CA53 CA59 CA8 -142.6 . . . . ?
CA54 CA53 CA59 CA8 0.0 . . . . ?
CA58 CA57 CA60 CA44 -138.2 . . . . ?
CA43 CA57 CA60 CA44 0.0 . . . . ?
CA58 CA57 CA60 CA56 0.0 . . . . ?
CA43 CA57 CA60 CA56 138.2 . . . . ?
CA41 CA44 CA60 CA57 0.1 . . . . ?
CA48 CA44 CA60 CA57 142.6 . . . . ?
CA41 CA44 CA60 CA56 -142.6 . . . . ?
CA48 CA44 CA60 CA56 0.0 . . . . ?
CA53 CA56 CA60 CA57 0.0 . . . . ?
CA52 CA56 CA60 CA57 -142.6 . . . . ?
CA53 CA56 CA60 CA44 142.7 . . . . ?
CA52 CA56 CA60 CA44 0.0 . . . . ?
CB18 CM1 CM2 CB24 0.1 . . . . ?
CB4 CM3 CM4 CB7 0.0 . . . . ?
Li1 CM3 CM4 CB7 67.74(15) . . . . ?
CB4 CM3 CM4 Li1 -67.74(15) . . . . ?
CB3 CB1 CB2 CB4 0.0 . . . . ?
CB12 CB1 CB2 CB4 -142.6 . . . . ?
CB3 CB1 CB2 CB6 142.6 . . . . ?
CB12 CB1 CB2 CB6 0.0 . . . . ?
CB2 CB1 CB3 CB28 0.0 . . . . ?
CB12 CB1 CB3 CB28 138.2 . . . . ?
CB2 CB1 CB3 CB11 -138.2 . . . . ?
CB12 CB1 CB3 CB11 0.0 . . . . ?
CB1 CB2 CB4 CM3 138.2 . . . . ?
CB6 CB2 CB4 CM3 0.0 . . . . ?
CB1 CB2 CB4 CB27 0.0 . . . . ?
CB6 CB2 CB4 CB27 -138.2 . . . . ?
CM4 CM3 CB4 CB2 0.0 . . . . ?
Li1 CM3 CB4 CB2 -52.4(9) . . . . ?
CM4 CM3 CB4 CB27 142.6 . . . . ?
Li1 CM3 CB4 CB27 90.1(9) . . . . ?
CB4 CB2 CB6 CB7 0.0 . . . . ?
CB1 CB2 CB6 CB7 -142.6 . . . . ?
CB4 CB2 CB6 CB13 142.7 . . . . ?
CB1 CB2 CB6 CB13 0.0 . . . . ?
CB4 CB2 CB6 Li1 56.0(11) . . . . ?
CB1 CB2 CB6 Li1 -86.6(11) . . . . ?
CB13 CB6 CB7 CB8 -0.1 . . . . ?
CB2 CB6 CB7 CB8 138.2 . . . . ?
Li1 CB6 CB7 CB8 66(2) . . . . ?
CB13 CB6 CB7 CM4 -138.2 . . . . ?
CB2 CB6 CB7 CM4 0.0 . . . . ?
Li1 CB6 CB7 CM4 -72(2) . . . . ?
CB13 CB6 CB7 Li1 -66(2) . . . . ?
CB2 CB6 CB7 Li1 73(2) . . . . ?
CM3 CM4 CB7 CB6 0.0 . . . . ?
Li1 CM4 CB7 CB6 80.3(18) . . . . ?
CM3 CM4 CB7 CB8 -142.7 . . . . ?
Li1 CM4 CB7 CB8 -62.4(18) . . . . ?
CM3 CM4 CB7 Li1 -80.3(18) . . . . ?
CB16 CB5 CB8 CB7 0.0 . . . . ?
CB29 CB5 CB8 CB7 -138.2 . . . . ?
Li1 CB5 CB8 CB7 -69.8(15) . . . . ?
CB16 CB5 CB8 Li1 69.8(15) . . . . ?
CB29 CB5 CB8 Li1 -68.4(15) . . . . ?
CB6 CB7 CB8 CB5 0.0 . . . . ?
CM4 CB7 CB8 CB5 142.6 . . . . ?
Li1 CB7 CB8 CB5 76.5(9) . . . . ?
CB6 CB7 CB8 Li1 -76.5(9) . . . . ?
CM4 CB7 CB8 Li1 66.1(9) . . . . ?
CB11 CB9 CB10 CB12 0.0 . . . . ?
CB20 CB9 CB10 CB12 -142.6 . . . . ?
CB11 CB9 CB10 CB14 142.6 . . . . ?
CB20 CB9 CB10 CB14 0.0 . . . . ?
CB10 CB9 CB11 CB19 -138.2 . . . . ?
CB20 CB9 CB11 CB19 0.1 . . . . ?
CB10 CB9 CB11 CB3 -0.1 . . . . ?
CB20 CB9 CB11 CB3 138.2 . . . . ?
CB1 CB3 CB11 CB9 0.0 . . . . ?
CB28 CB3 CB11 CB9 -142.5 . . . . ?
CB1 CB3 CB11 CB19 142.6 . . . . ?
CB28 CB3 CB11 CB19 0.0 . . . . ?
CB9 CB10 CB12 CB1 0.0 . . . . ?
CB14 CB10 CB12 CB1 -138.2 . . . . ?
CB9 CB10 CB12 CB13 138.2 . . . . ?
CB14 CB10 CB12 CB13 0.0 . . . . ?
CB3 CB1 CB12 CB10 0.0 . . . . ?
CB2 CB1 CB12 CB10 142.6 . . . . ?
CB3 CB1 CB12 CB13 -142.7 . . . . ?
CB2 CB1 CB12 CB13 0.0 . . . . ?
CB7 CB6 CB13 CB16 0.1 . . . . ?
CB2 CB6 CB13 CB16 -142.6 . . . . ?
Li1 CB6 CB13 CB16 -52.5(15) . . . . ?
CB7 CB6 CB13 CB12 142.6 . . . . ?
CB2 CB6 CB13 CB12 0.0 . . . . ?
Li1 CB6 CB13 CB12 90.1(15) . . . . ?
CB10 CB12 CB13 CB16 0.0 . . . . ?
CB1 CB12 CB13 CB16 142.6 . . . . ?
CB10 CB12 CB13 CB6 -142.6 . . . . ?
CB1 CB12 CB13 CB6 0.0 . . . . ?
CB12 CB10 CB14 CB15 0.0 . . . . ?
CB9 CB10 CB14 CB15 -142.6 . . . . ?
CB12 CB10 CB14 CB21 142.6 . . . . ?
CB9 CB10 CB14 CB21 0.1 . . . . ?
CB10 CB14 CB15 CB16 0.0 . . . . ?
CB21 CB14 CB15 CB16 -138.2 . . . . ?
CB10 CB14 CB15 CB22 138.2 . . . . ?
CB21 CB14 CB15 CB22 -0.1 . . . . ?
CB6 CB13 CB16 CB5 0.0 . . . . ?
CB12 CB13 CB16 CB5 -138.2 . . . . ?
CB6 CB13 CB16 CB15 138.1 . . . . ?
CB12 CB13 CB16 CB15 0.0 . . . . ?
CB8 CB5 CB16 CB13 0.0 . . . . ?
CB29 CB5 CB16 CB13 142.6 . . . . ?
Li1 CB5 CB16 CB13 55.7(16) . . . . ?
CB8 CB5 CB16 CB15 -142.6 . . . . ?
CB29 CB5 CB16 CB15 0.0 . . . . ?
Li1 CB5 CB16 CB15 -86.9(16) . . . . ?
CB14 CB15 CB16 CB13 0.0 . . . . ?
CB22 CB15 CB16 CB13 -142.6 . . . . ?
CB14 CB15 CB16 CB5 142.6 . . . . ?
CB22 CB15 CB16 CB5 0.0 . . . . ?
CB19 CB17 CB18 CB20 0.0 . . . . ?
CB19 CB17 CB18 CM1 142.6 . . . . ?
CM2 CM1 CB18 CB20 0.0 . . . . ?
CM2 CM1 CB18 CB17 -142.6 . . . . ?
CB18 CB17 CB19 CB11 0.0 . . . . ?
CB18 CB17 CB19 CB25 -138.2 . . . . ?
CB9 CB11 CB19 CB17 0.0 . . . . ?
CB3 CB11 CB19 CB17 -142.6 . . . . ?
CB9 CB11 CB19 CB25 142.6 . . . . ?
CB3 CB11 CB19 CB25 0.0 . . . . ?
CB17 CB18 CB20 CB21 138.2 . . . . ?
CM1 CB18 CB20 CB21 0.0 . . . . ?
CB17 CB18 CB20 CB9 0.0 . . . . ?
CM1 CB18 CB20 CB9 -138.2 . . . . ?
CB11 CB9 CB20 CB18 0.0 . . . . ?
CB10 CB9 CB20 CB18 142.6 . . . . ?
CB11 CB9 CB20 CB21 -142.7 . . . . ?
CB10 CB9 CB20 CB21 0.0 . . . . ?
CB18 CB20 CB21 CB24 -0.1 . . . . ?
CB9 CB20 CB21 CB24 142.6 . . . . ?
CB18 CB20 CB21 CB14 -142.6 . . . . ?
CB9 CB20 CB21 CB14 0.0 . . . . ?
CB15 CB14 CB21 CB24 0.1 . . . . ?
CB10 CB14 CB21 CB24 -142.6 . . . . ?
CB15 CB14 CB21 CB20 142.7 . . . . ?
CB10 CB14 CB21 CB20 0.0 . . . . ?
CB14 CB15 CB22 CB23 0.0 . . . . ?
CB16 CB15 CB22 CB23 142.6 . . . . ?
CB14 CB15 CB22 CB29 -142.6 . . . . ?
CB16 CB15 CB22 CB29 0.0 . . . . ?
CB29 CB22 CB23 CB24 138.2 . . . . ?
CB15 CB22 CB23 CB24 0.0 . . . . ?
CB20 CB21 CB24 CB23 -138.2 . . . . ?
CB14 CB21 CB24 CB23 -0.1 . . . . ?
CB20 CB21 CB24 CM2 0.1 . . . . ?
CB14 CB21 CB24 CM2 138.2 . . . . ?
CB22 CB23 CB24 CB21 0.1 . . . . ?
CB22 CB23 CB24 CM2 -142.7 . . . . ?
CM1 CM2 CB24 CB21 -0.1 . . . . ?
CM1 CM2 CB24 CB23 142.6 . . . . ?
CB17 CB19 CB25 CB28 142.6 . . . . ?
CB11 CB19 CB25 CB28 0.0 . . . . ?
CB2 CB4 CB27 CB28 0.0 . . . . ?
CM3 CB4 CB27 CB28 -142.6 . . . . ?
CB4 CB27 CB28 CB3 0.0 . . . . ?
CB4 CB27 CB28 CB25 138.2 . . . . ?
CB1 CB3 CB28 CB27 0.0 . . . . ?
CB11 CB3 CB28 CB27 142.6 . . . . ?
CB1 CB3 CB28 CB25 -142.6 . . . . ?
CB11 CB3 CB28 CB25 0.0 . . . . ?
CB19 CB25 CB28 CB27 -142.6 . . . . ?
CB19 CB25 CB28 CB3 0.0 . . . . ?
CB23 CB22 CB29 CB5 -142.6 . . . . ?
CB15 CB22 CB29 CB5 0.0 . . . . ?
CB8 CB5 CB29 CB22 142.6 . . . . ?
CB16 CB5 CB29 CB22 0.0 . . . . ?
Li1 CB5 CB29 CB22 87.7(7) . . . . ?
 
_refine_diff_density_max    0.930
_refine_diff_density_min   -1.100
_refine_diff_density_rms    0.107

# start Validation Reply Form
_vrf_PLAT241_shelx
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        Li1 Check 
RESPONSE: The Li atom shows large librational motion inside the C60.
;
# end Validation Reply Form



