# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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 
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data_PW239-Ba
_database_code_depnum_ccdc_archive 'CCDC 1912291'
loop_
_audit_author_name
_audit_author_address
'Martin Koeckerling'
;Universitaet Rostock
Germany
;
_audit_update_record             
;
2019-04-25 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_audit_creation_date             april-25-2019
_audit_creation_method           'ciftab-2016 (M. Köckerling, 2016)'

_chemical_name_systematic        
Barium@5,11,17,23-tetrakis(tert-butyl)-25,27-bis[N,N-(onafluoro-n-butanesulfonamide)carbamoyl]-calix[4]arene-crown-6

_chemical_formula_moiety         'C69 H79 Ba Cl9 F18 N2 O14 S2'
_chemical_formula_sum            'C69 H79 Ba Cl9 F18 N2 O14 S2'

_chemical_formula_weight         2022.85


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 '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'
N N 0.0066 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0114 0.0062 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0180 0.0106 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1265 0.1256 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1507 0.1611 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.2779 2.3110 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'


_cell_length_a                   10.187(1)
_cell_length_b                   19.039(2)
_cell_length_c                   23.084(2)
_cell_angle_alpha                72.574(2)
_cell_angle_beta                 83.721(2)
_cell_angle_gamma                87.933(2)
_cell_volume                     4246.1(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9400
_cell_measurement_theta_min      2.157
_cell_measurement_theta_max      29.041

_exptl_crystal_description       'irregular block'
_exptl_crystal_colour            colourless
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_F_000             2044
_exptl_transmission_factor_min   0.66720
_exptl_transmission_factor_max   0.74600
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.087
_exptl_absorpt_coefficient_mu    0.889
_shelx_estimated_absorpt_T_min   0.909
_shelx_estimated_absorpt_T_max   0.927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker-Nonius SADABS'

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            150031
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.127
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             22518
_reflns_number_gt                17500
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0404P)²+10.6353P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00085(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         22518
_refine_ls_number_parameters     1123
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1359
_refine_ls_wR_factor_gt          0.1243
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_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
Ba1 Ba 0.21704(2) 0.34987(2) 0.25193(2) 0.02277(6) Uani 1 1 d . . . . .
S1 S -0.12622(9) 0.57466(5) 0.12163(4) 0.0269(2) Uani 1 1 d . . . . .
S2 S 0.54695(9) 0.34949(5) 0.42364(4) 0.0276(2) Uani 1 1 d . . . . .
F1 F 0.0833(3) 0.6124(2) 0.1625(1) 0.0508(7) Uani 1 1 d . . . . .
F2 F -0.0844(3) 0.5800(1) 0.2299(1) 0.0499(7) Uani 1 1 d . . . . .
F3 F -0.0793(3) 0.7333(1) 0.1015(1) 0.0481(6) Uani 1 1 d . . . . .
F4 F -0.2100(3) 0.7035(2) 0.1863(1) 0.0502(7) Uani 1 1 d . . . . .
F5 F 0.1184(3) 0.7573(2) 0.1528(2) 0.076(1) Uani 1 1 d . . . . .
F6 F 0.0334(4) 0.6975(2) 0.2449(2) 0.0680(9) Uani 1 1 d . . . . .
F7 F -0.1015(5) 0.8520(2) 0.1477(2) 0.098(1) Uani 1 1 d . . . . .
F8 F -0.1486(4) 0.7990(2) 0.2439(2) 0.091(1) Uani 1 1 d . . . . .
F9 F 0.0396(4) 0.8500(2) 0.2116(2) 0.088(1) Uani 1 1 d . . . . .
F10 F 0.3934(3) 0.2554(1) 0.5067(1) 0.0520(7) Uani 1 1 d . . . . .
F11 F 0.2979(3) 0.3579(2) 0.4653(1) 0.0573(8) Uani 1 1 d . . . . .
F12 F 0.5266(3) 0.3117(2) 0.5719(1) 0.0477(6) Uani 1 1 d . . . . .
F13 F 0.4831(3) 0.4235(2) 0.5193(1) 0.0562(8) Uani 1 1 d . . . . .
F14 F 0.2478(3) 0.2918(2) 0.5992(1) 0.0530(7) Uani 1 1 d . . . . .
F15 F 0.2344(4) 0.4108(2) 0.5620(1) 0.075(1) Uani 1 1 d . . . . .
F16 F 0.2335(4) 0.3757(2) 0.6790(2) 0.094(1) Uani 1 1 d . . . . .
F17 F 0.3971(4) 0.3033(2) 0.6820(1) 0.073(1) Uani 1 1 d . . . . .
F18 F 0.4260(6) 0.4171(2) 0.6400(2) 0.109(2) Uani 1 1 d . . . . .
O1 O 0.0934(2) 0.2124(1) 0.3213(1) 0.0243(5) Uani 1 1 d . . . . .
O2 O -0.0534(3) 0.3389(2) 0.3139(1) 0.0316(6) Uani 1 1 d . . . . .
O3 O 0.0966(3) 0.4580(2) 0.3100(1) 0.0332(6) Uani 1 1 d . . . . .
O4 O 0.3561(3) 0.4771(2) 0.2614(1) 0.0340(6) Uani 1 1 d . . . . .
O5 O 0.4943(3) 0.3850(1) 0.2063(1) 0.0293(5) Uani 1 1 d . . . . .
O6 O 0.3404(2) 0.3223(1) 0.1460(1) 0.0239(5) Uani 1 1 d . . . . .
O7 O 0.0253(2) 0.3160(1) 0.1812(1) 0.0260(5) Uani 1 1 d . . . . .
O8 O 0.0821(2) 0.4568(2) 0.1674(1) 0.0301(6) Uani 1 1 d . . . . .
O9 O -0.0351(3) 0.5931(2) 0.0675(1) 0.0382(7) Uani 1 1 d . . . . .
O10 O -0.2556(3) 0.6054(2) 0.1178(2) 0.0418(7) Uani 1 1 d . . . . .
O11 O 0.3977(2) 0.2170(1) 0.2879(1) 0.0237(5) Uani 1 1 d . . . . .
O12 O 0.3490(2) 0.3120(1) 0.3523(1) 0.0254(5) Uani 1 1 d . . . . .
O13 O 0.5171(3) 0.4207(2) 0.3853(1) 0.0415(7) Uani 1 1 d . . . . .
O14 O 0.6635(3) 0.3403(2) 0.4550(1) 0.0372(7) Uani 1 1 d . . . . .
N1 N -0.1376(3) 0.4904(2) 0.1540(1) 0.0277(6) Uani 1 1 d . . . . .
N2 N 0.5501(3) 0.2853(2) 0.3929(1) 0.0265(6) Uani 1 1 d . . . . .
C1 C 0.0462(3) 0.1413(2) 0.3296(2) 0.0254(7) Uani 1 1 d . . . . .
C2 C 0.1160(3) 0.0818(2) 0.3630(2) 0.0256(7) Uani 1 1 d . . . . .
C3 C 0.0592(4) 0.0129(2) 0.3799(2) 0.0309(8) Uani 1 1 d . . . . .
H3A H 0.1045 -0.0279 0.4043 0.037 Uiso 1 1 calc R U . . .
C4 C -0.0642(4) 0.0013(2) 0.3621(2) 0.0351(9) Uani 1 1 d . . . . .
C5 C -0.1218(4) 0.0612(2) 0.3234(2) 0.0338(8) Uani 1 1 d . . . . .
H5A H -0.2015 0.0540 0.3082 0.041 Uiso 1 1 calc R U . . .
C6 C -0.0694(3) 0.1316(2) 0.3055(2) 0.0285(8) Uani 1 1 d . . . . .
C7 C -0.1245(5) -0.0759(3) 0.3840(2) 0.046(1) Uani 1 1 d . . . . .
C8 C -0.0338(8) -0.1266(3) 0.3569(3) 0.079(2) Uani 1 1 d . . . . .
H8A H 0.0543 -0.1273 0.3704 0.119 Uiso 1 1 calc R U . . .
H8B H -0.0277 -0.1083 0.3122 0.119 Uiso 1 1 calc R U . . .
H8C H -0.0700 -0.1765 0.3708 0.119 Uiso 1 1 calc R U . . .
C9 C -0.1375(5) -0.1046(3) 0.4532(2) 0.051(1) Uani 1 1 d . . . . .
H9B H -0.1962 -0.0721 0.4701 0.077 Uiso 1 1 calc R U . . .
H9C H -0.0502 -0.1057 0.4677 0.077 Uiso 1 1 calc R U . . .
H9D H -0.1743 -0.1544 0.4666 0.077 Uiso 1 1 calc R U . . .
C10 C -0.2612(7) -0.0762(4) 0.3625(3) 0.088(3) Uani 1 1 d . . . . .
H10B H -0.3208 -0.0442 0.3797 0.132 Uiso 1 1 calc R U . . .
H10C H -0.2959 -0.1264 0.3763 0.132 Uiso 1 1 calc R U . . .
H10D H -0.2544 -0.0579 0.3179 0.132 Uiso 1 1 calc R U . . .
C11 C -0.1303(4) 0.1932(2) 0.2588(2) 0.0291(8) Uani 1 1 d . . . . .
H11A H -0.1160 0.2405 0.2668 0.035 Uiso 1 1 calc R U . . .
H11B H -0.2267 0.1853 0.2621 0.035 Uiso 1 1 calc R U . . .
C12 C 0.0081(3) 0.2566(2) 0.1589(2) 0.0251(7) Uani 1 1 d . . . . .
C13 C -0.0697(3) 0.1971(2) 0.1947(2) 0.0261(7) Uani 1 1 d . . . . .
C14 C -0.0869(4) 0.1401(2) 0.1706(2) 0.0301(8) Uani 1 1 d . . . . .
H14B H -0.1381 0.0989 0.1946 0.036 Uiso 1 1 calc R U . . .
C15 C -0.0319(4) 0.1408(2) 0.1125(2) 0.0296(8) Uani 1 1 d . . . . .
C16 C 0.0437(4) 0.2016(2) 0.0790(2) 0.0288(8) Uani 1 1 d . . . . .
H16A H 0.0823 0.2033 0.0393 0.035 Uiso 1 1 calc R U . . .
C17 C 0.0650(3) 0.2595(2) 0.1008(2) 0.0265(7) Uani 1 1 d . . . . .
C18 C -0.0436(4) 0.0757(2) 0.0875(2) 0.0374(9) Uani 1 1 d . . . . .
C19 C 0.0768(5) 0.0253(3) 0.1050(3) 0.058(1) Uani 1 1 d . . . . .
H19A H 0.0754 0.0078 0.1496 0.087 Uiso 1 1 calc R U . . .
H19B H 0.1582 0.0530 0.0874 0.087 Uiso 1 1 calc R U . . .
H19C H 0.0734 -0.0169 0.0892 0.087 Uiso 1 1 calc R U . . .
C20 C -0.1698(5) 0.0329(3) 0.1139(2) 0.049(1) Uani 1 1 d . . . . .
H20A H -0.2460 0.0650 0.1025 0.073 Uiso 1 1 calc R U . . .
H20B H -0.1724 0.0149 0.1584 0.073 Uiso 1 1 calc R U . . .
H20C H -0.1727 -0.0091 0.0976 0.073 Uiso 1 1 calc R U . . .
C21 C -0.0381(6) 0.1011(3) 0.0177(2) 0.058(1) Uani 1 1 d . . . . .
H21A H -0.1140 0.1331 0.0053 0.086 Uiso 1 1 calc R U . . .
H21B H -0.0407 0.0581 0.0028 0.086 Uiso 1 1 calc R U . . .
H21C H 0.0438 0.1284 0.0004 0.086 Uiso 1 1 calc R U . . .
C22 C 0.1568(4) 0.3213(2) 0.0621(2) 0.0273(7) Uani 1 1 d . . . . .
H22A H 0.1286 0.3415 0.0206 0.033 Uiso 1 1 calc R U . . .
H22B H 0.1565 0.3616 0.0810 0.033 Uiso 1 1 calc R U . . .
C23 C 0.3717(3) 0.2786(2) 0.1070(2) 0.0244(7) Uani 1 1 d . . . . .
C24 C 0.2940(3) 0.2871(2) 0.0592(2) 0.0262(7) Uani 1 1 d . . . . .
C25 C 0.3352(4) 0.2538(2) 0.0148(2) 0.0294(8) Uani 1 1 d . . . . .
H25A H 0.2863 0.2617 -0.0194 0.035 Uiso 1 1 calc R U . . .
C26 C 0.4475(4) 0.2085(2) 0.0189(2) 0.0310(8) Uani 1 1 d . . . . .
C27 C 0.5147(4) 0.1962(2) 0.0703(2) 0.0284(7) Uani 1 1 d . . . . .
H27A H 0.5880 0.1634 0.0749 0.034 Uiso 1 1 calc R U . . .
C28 C 0.4781(3) 0.2306(2) 0.1154(2) 0.0254(7) Uani 1 1 d . . . . .
C29A_a C 0.4897(4) 0.1732(3) -0.0326(2) 0.039(1) Uani 0.726(10) 1 d . . P A 1
C30A_a C 0.3760(6) 0.1278(4) -0.0402(3) 0.053(2) Uani 0.726(10) 1 d D . P A 1
H30A_a H 0.3564 0.0871 -0.0027 0.079 Uiso 0.726(10) 1 calc R U P A 1
H30B_a H 0.4011 0.1079 -0.0744 0.079 Uiso 0.726(10) 1 calc R U P A 1
H30C_a H 0.2976 0.1591 -0.0483 0.079 Uiso 0.726(10) 1 calc R U P A 1
C31A_a C 0.5177(7) 0.2360(4) -0.0931(3) 0.054(2) Uani 0.726(10) 1 d D . P A 1
H31A_a H 0.5447 0.2148 -0.1264 0.081 Uiso 0.726(10) 1 calc R U P A 1
H31B_a H 0.5886 0.2673 -0.0893 0.081 Uiso 0.726(10) 1 calc R U P A 1
H31C_a H 0.4376 0.2656 -0.1020 0.081 Uiso 0.726(10) 1 calc R U P A 1
C32A_a C 0.6113(6) 0.1262(4) -0.0214(3) 0.066(3) Uani 0.726(10) 1 d D . P A 1
H32A_a H 0.5948 0.0863 0.0168 0.099 Uiso 0.726(10) 1 calc R U P A 1
H32B_a H 0.6849 0.1564 -0.0185 0.099 Uiso 0.726(10) 1 calc R U P A 1
H32C_a H 0.6336 0.1054 -0.0553 0.099 Uiso 0.726(10) 1 calc R U P A 1
C29B_b C 0.4897(4) 0.1732(3) -0.0326(2) 0.039(1) Uani 0.274(10) 1 d . . P A 2
C30B_b C 0.384(1) 0.176(1) -0.0715(9) 0.08(1) Uani 0.274(10) 1 d D . P A 2
H30D_b H 0.3605 0.2278 -0.0906 0.116 Uiso 0.274(10) 1 calc R U P A 2
H30E_b H 0.3067 0.1499 -0.0467 0.116 Uiso 0.274(10) 1 calc R U P A 2
H30F_b H 0.4148 0.1532 -0.1033 0.116 Uiso 0.274(10) 1 calc R U P A 2
C31B_b C 0.615(1) 0.2077(9) -0.0654(8) 0.063(7) Uani 0.274(10) 1 d D . P A 2
H31D_b H 0.5995 0.2594 -0.0873 0.094 Uiso 0.274(10) 1 calc R U P A 2
H31E_b H 0.6501 0.1818 -0.0947 0.094 Uiso 0.274(10) 1 calc R U P A 2
H31F_b H 0.6794 0.2046 -0.0360 0.094 Uiso 0.274(10) 1 calc R U P A 2
C32B_b C 0.521(2) 0.0887(7) 0.0003(7) 0.069(8) Uani 0.274(10) 1 d D . P A 2
H32D_b H 0.5485 0.0639 -0.0306 0.104 Uiso 0.274(10) 1 calc R U P A 2
H32E_b H 0.4410 0.0650 0.0252 0.104 Uiso 0.274(10) 1 calc R U P A 2
H32F_b H 0.5914 0.0853 0.0266 0.104 Uiso 0.274(10) 1 calc R U P A 2
C33 C 0.5459(3) 0.2112(2) 0.1737(2) 0.0241(7) Uani 1 1 d . . . . .
H33A H 0.5406 0.2537 0.1902 0.029 Uiso 1 1 calc R U . . .
H33B H 0.6404 0.2004 0.1645 0.029 Uiso 1 1 calc R U . . .
C34 C 0.4094(3) 0.1492(2) 0.2749(2) 0.0220(6) Uani 1 1 d . . . . .
C35 C 0.4811(3) 0.1445(2) 0.2213(2) 0.0247(7) Uani 1 1 d . . . . .
C36 C 0.4894(4) 0.0762(2) 0.2105(2) 0.0297(8) Uani 1 1 d . . . . .
H36A H 0.5386 0.0724 0.1741 0.036 Uiso 1 1 calc R U . . .
C37 C 0.4289(4) 0.0131(2) 0.2506(2) 0.0317(8) Uani 1 1 d . . . . .
C38 C 0.3599(4) 0.0210(2) 0.3039(2) 0.0299(8) Uani 1 1 d . . . . .
H38A H 0.3199 -0.0214 0.3327 0.036 Uiso 1 1 calc R U . . .
C39 C 0.3466(3) 0.0874(2) 0.3171(2) 0.0258(7) Uani 1 1 d . . . . .
C40A_c C 0.4320(4) -0.0595(2) 0.2352(2) 0.0367(9) Uani 0.615(9) 1 d . . P B 3
C41A_c C 0.5742(6) -0.0782(4) 0.2085(3) 0.046(2) Uani 0.615(9) 1 d D . P B 3
H41A_c H 0.6035 -0.0384 0.1717 0.069 Uiso 0.615(9) 1 calc R U P B 3
H41B_c H 0.5708 -0.1244 0.1981 0.069 Uiso 0.615(9) 1 calc R U P B 3
H41C_c H 0.6364 -0.0835 0.2391 0.069 Uiso 0.615(9) 1 calc R U P B 3
C42A_c C 0.4009(8) -0.1276(4) 0.2926(3) 0.060(3) Uani 0.615(9) 1 d D . P B 3
H42A_c H 0.3133 -0.1216 0.3128 0.090 Uiso 0.615(9) 1 calc R U P B 3
H42B_c H 0.4675 -0.1314 0.3211 0.090 Uiso 0.615(9) 1 calc R U P B 3
H42C_c H 0.4026 -0.1724 0.2800 0.090 Uiso 0.615(9) 1 calc R U P B 3
C43A_c C 0.3403(7) -0.0570(5) 0.1911(4) 0.066(3) Uani 0.615(9) 1 d D . P B 3
H43A_c H 0.2516 -0.0456 0.2071 0.099 Uiso 0.615(9) 1 calc R U P B 3
H43B_c H 0.3392 -0.1048 0.1834 0.099 Uiso 0.615(9) 1 calc R U P B 3
H43C_c H 0.3677 -0.0188 0.1529 0.099 Uiso 0.615(9) 1 calc R U P B 3
C40B_d C 0.4320(4) -0.0595(2) 0.2352(2) 0.0367(9) Uani 0.385(9) 1 d . . P B 4
C41B_d C 0.2976(9) -0.0980(6) 0.2577(5) 0.051(4) Uani 0.385(9) 1 d D . P B 4
H41D_d H 0.2852 -0.1129 0.3024 0.077 Uiso 0.385(9) 1 calc R U P B 4
H41E_d H 0.2951 -0.1415 0.2436 0.077 Uiso 0.385(9) 1 calc R U P B 4
H41F_d H 0.2268 -0.0639 0.2415 0.077 Uiso 0.385(9) 1 calc R U P B 4
C42B_d C 0.437(1) -0.0404(6) 0.1622(4) 0.047(3) Uani 0.385(9) 1 d D . P B 4
H42D_d H 0.5198 -0.0157 0.1430 0.070 Uiso 0.385(9) 1 calc R U P B 4
H42E_d H 0.3624 -0.0079 0.1480 0.070 Uiso 0.385(9) 1 calc R U P B 4
H42F_d H 0.4300 -0.0860 0.1513 0.070 Uiso 0.385(9) 1 calc R U P B 4
C43B_d C 0.539(1) -0.0997(6) 0.2565(6) 0.059(5) Uani 0.385(9) 1 d D . P B 4
H43D_d H 0.5334 -0.1106 0.3009 0.089 Uiso 0.385(9) 1 calc R U P B 4
H43E_d H 0.6198 -0.0714 0.2380 0.089 Uiso 0.385(9) 1 calc R U P B 4
H43F_d H 0.5421 -0.1458 0.2458 0.089 Uiso 0.385(9) 1 calc R U P B 4
C44 C 0.2580(3) 0.0914(2) 0.3737(2) 0.0253(7) Uani 1 1 d . . . . .
H44A H 0.2822 0.0521 0.4100 0.030 Uiso 1 1 calc R U . . .
H44B H 0.2686 0.1396 0.3808 0.030 Uiso 1 1 calc R U . . .
C45 C 0.0539(4) 0.2350(2) 0.3758(2) 0.0284(7) Uani 1 1 d . . . . .
H45A H 0.1241 0.2656 0.3823 0.034 Uiso 1 1 calc R U . . .
H45B H 0.0418 0.1909 0.4119 0.034 Uiso 1 1 calc R U . . .
C46 C -0.0733(4) 0.2783(2) 0.3687(2) 0.0292(8) Uani 1 1 d . . . . .
H46A H -0.1460 0.2467 0.3659 0.035 Uiso 1 1 calc R U . . .
H46B H -0.0968 0.2967 0.4044 0.035 Uiso 1 1 calc R U . . .
C47 C -0.1135(4) 0.4057(2) 0.3195(2) 0.0313(8) Uani 1 1 d . . . . .
H47A H -0.1993 0.3945 0.3450 0.038 Uiso 1 1 calc R U . . .
H47B H -0.1306 0.4379 0.2786 0.038 Uiso 1 1 calc R U . . .
C48 C -0.0276(4) 0.4447(2) 0.3476(2) 0.0346(9) Uani 1 1 d . . . . .
H48A H -0.0688 0.4918 0.3497 0.041 Uiso 1 1 calc R U . . .
H48B H -0.0140 0.4142 0.3895 0.041 Uiso 1 1 calc R U . . .
C49 C 0.1825(5) 0.4997(3) 0.3308(2) 0.048(1) Uani 1 1 d . . . . .
H49A H 0.2245 0.4674 0.3661 0.058 Uiso 1 1 calc R U . . .
H49B H 0.1321 0.5385 0.3442 0.058 Uiso 1 1 calc R U . . .
C50 C 0.2860(4) 0.5339(3) 0.2799(3) 0.048(1) Uani 1 1 d . . . . .
H50A H 0.2442 0.5673 0.2451 0.058 Uiso 1 1 calc R U . . .
H50B H 0.3475 0.5631 0.2938 0.058 Uiso 1 1 calc R U . . .
C51 C 0.4860(4) 0.4986(2) 0.2316(2) 0.0370(9) Uani 1 1 d . . . . .
H51A H 0.5296 0.5276 0.2531 0.044 Uiso 1 1 calc R U . . .
H51B H 0.4806 0.5292 0.1889 0.044 Uiso 1 1 calc R U . . .
C52 C 0.5619(4) 0.4303(2) 0.2331(2) 0.0319(8) Uani 1 1 d . . . . .
H52A H 0.6503 0.4431 0.2104 0.038 Uiso 1 1 calc R U . . .
H52B H 0.5743 0.4026 0.2759 0.038 Uiso 1 1 calc R U . . .
C53 C 0.5173(4) 0.4059(2) 0.1408(2) 0.0299(8) Uani 1 1 d . . . . .
H53A H 0.5865 0.3742 0.1279 0.036 Uiso 1 1 calc R U . . .
H53B H 0.5468 0.4577 0.1245 0.036 Uiso 1 1 calc R U . . .
C54 C 0.3893(4) 0.3967(2) 0.1173(2) 0.0281(7) Uani 1 1 d . . . . .
H54A H 0.3235 0.4325 0.1264 0.034 Uiso 1 1 calc R U . . .
H54B H 0.4030 0.4064 0.0725 0.034 Uiso 1 1 calc R U . . .
C55 C -0.0783(4) 0.3685(2) 0.1653(2) 0.0303(8) Uani 1 1 d . . . . .
H55A H -0.1558 0.3542 0.1962 0.036 Uiso 1 1 calc R U . . .
H55B H -0.1055 0.3691 0.1253 0.036 Uiso 1 1 calc R U . . .
C56 C -0.0334(3) 0.4441(2) 0.1621(2) 0.0252(7) Uani 1 1 d . . . . .
C57 C -0.0499(4) 0.6170(2) 0.1722(2) 0.0359(9) Uani 1 1 d . . . . .
C58 C -0.0844(4) 0.6986(2) 0.1618(2) 0.0381(9) Uani 1 1 d . . . . .
C59 C 0.0041(5) 0.7409(3) 0.1895(2) 0.049(1) Uani 1 1 d . . . . .
C60 C -0.0542(7) 0.8122(3) 0.1979(3) 0.068(2) Uani 1 1 d . . . . .
C61 C 0.4984(3) 0.2254(2) 0.3232(2) 0.0266(7) Uani 1 1 d . . . . .
H61A H 0.5803 0.2429 0.2961 0.032 Uiso 1 1 calc R U . . .
H61B H 0.5174 0.1772 0.3525 0.032 Uiso 1 1 calc R U . . .
C62 C 0.4559(3) 0.2799(2) 0.3577(2) 0.0238(7) Uani 1 1 d . . . . .
C63 C 0.4103(4) 0.3275(2) 0.4867(2) 0.0314(8) Uani 1 1 d . . . . .
C64 C 0.4354(4) 0.3553(2) 0.5406(2) 0.0336(8) Uani 1 1 d . . . . .
C65 C 0.3125(5) 0.3548(3) 0.5871(2) 0.043(1) Uani 1 1 d . . . . .
C66 C 0.3447(6) 0.3639(3) 0.6482(2) 0.060(2) Uani 1 1 d . . . . .
C67 C 0.2505(4) 0.5930(2) 0.0234(2) 0.0330(8) Uani 1 1 d . . . . .
H67A H 0.1896 0.5829 0.0620 0.040 Uiso 1 1 calc R U . . .
Cl1 Cl 0.2284(1) 0.52440(6) -0.01147(5) 0.0454(3) Uani 1 1 d . . . . .
Cl2 Cl 0.4153(1) 0.59181(6) 0.04152(5) 0.0451(3) Uani 1 1 d . . . . .
Cl3 Cl 0.2122(1) 0.67972(6) -0.02499(6) 0.0460(3) Uani 1 1 d . . . . .
C68A_e C 0.6621(4) 0.1421(3) 0.4890(2) 0.041(1) Uani 0.660(10) 1 d . . P C 5
H68A_e H 0.6537 0.1913 0.4581 0.050 Uiso 0.660(10) 1 calc R U P C 5
Cl4A_e Cl 0.6788(6) 0.1555(2) 0.5589(1) 0.067(1) Uani 0.660(10) 1 d . . P C 5
Cl5A_e Cl 0.8052(4) 0.0973(2) 0.4654(1) 0.0525(8) Uani 0.660(10) 1 d . . P C 5
Cl6A_e Cl 0.5236(3) 0.0909(2) 0.4916(3) 0.080(1) Uani 0.660(10) 1 d . . P C 5
C68B_f C 0.6621(4) 0.1421(3) 0.4890(2) 0.041(1) Uani 0.340(10) 1 d . . P C 6
H68B_f H 0.6277 0.1879 0.4605 0.050 Uiso 0.340(10) 1 calc R U P C 6
Cl4B_f Cl 0.751(1) 0.0937(4) 0.4473(5) 0.073(3) Uani 0.340(10) 1 d . . P C 6
Cl5B_f Cl 0.754(1) 0.1664(3) 0.5390(5) 0.074(3) Uani 0.340(10) 1 d . . P C 6
Cl6B_f Cl 0.5253(5) 0.0884(3) 0.5333(5) 0.075(3) Uani 0.340(10) 1 d . . P C 6
C69 C 0.1522(5) 0.6562(3) 0.4495(2) 0.050(1) Uani 1 1 d . . . . .
H69A H 0.2305 0.6708 0.4659 0.060 Uiso 1 1 calc R U . . .
Cl7 Cl 0.0100(2) 0.6930(1) 0.48052(7) 0.0764(5) Uani 1 1 d . . . . .
Cl8 Cl 0.1461(3) 0.56188(9) 0.47157(8) 0.1048(8) Uani 1 1 d . . . . .
Cl9 Cl 0.1716(2) 0.69350(9) 0.36981(6) 0.0671(4) Uani 1 1 d . . . . .


_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
Ba1 O12 2.703(2) .
Ba1 O8 2.801(3) .
Ba1 O6 2.807(2) .
Ba1 O1 2.879(2) .
Ba1 O7 2.883(2) .
Ba1 O4 2.924(3) .
Ba1 O5 2.932(3) .
Ba1 O3 2.941(3) .
Ba1 O2 2.946(3) .
Ba1 O11 3.036(2) .
Ba1 C54 3.285(4) .
Ba1 C45 3.346(4) .
S1 O10 1.424(3) .
S1 O9 1.433(3) .
S1 N1 1.556(3) .
S1 C57 1.850(4) .
S2 O13 1.423(3) .
S2 O14 1.436(3) .
S2 N2 1.585(3) .
S2 C63 1.861(4) .
F1 C57 1.356(5) .
F2 C57 1.322(5) .
F3 C58 1.348(5) .
F4 C58 1.353(5) .
F5 C59 1.350(6) .
F6 C59 1.357(6) .
F7 C60 1.311(7) .
F8 C60 1.323(8) .
F9 C60 1.336(7) .
F10 C63 1.322(5) .
F11 C63 1.340(5) .
F12 C64 1.344(5) .
F13 C64 1.331(5) .
F14 C65 1.329(6) .
F15 C65 1.332(5) .
F16 C66 1.319(6) .
F17 C66 1.316(7) .
F18 C66 1.288(7) .
O1 C1 1.403(4) .
O1 C45 1.458(4) .
O2 C47 1.426(5) .
O2 C46 1.435(4) .
O3 C49 1.413(5) .
O3 C48 1.438(5) .
O4 C50 1.421(5) .
O4 C51 1.437(5) .
O5 C52 1.433(5) .
O5 C53 1.439(4) .
O6 C23 1.404(4) .
O6 C54 1.453(4) .
O7 C12 1.400(4) .
O7 C55 1.427(4) .
O8 C56 1.237(4) .
O11 C34 1.408(4) .
O11 C61 1.419(4) .
O12 C62 1.229(4) .
N1 C56 1.348(5) .
N2 C62 1.348(4) .
C1 C2 1.387(5) .
C1 C6 1.397(5) .
C2 C3 1.381(5) .
C2 C44 1.521(5) .
C3 C4 1.409(5) .
C3 H3A 0.9500 .
C4 C5 1.378(6) .
C4 C7 1.532(6) .
C5 C6 1.387(6) .
C5 H5A 0.9500 .
C6 C11 1.503(5) .
C7 C9 1.518(6) .
C7 C10 1.529(7) .
C7 C8 1.531(8) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C9 H9D 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C10 H10D 0.9800 .
C11 C13 1.523(5) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C17 1.388(5) .
C12 C13 1.398(5) .
C13 C14 1.384(5) .
C14 C15 1.392(5) .
C14 H14B 0.9500 .
C15 C16 1.389(6) .
C15 C18 1.529(6) .
C16 C17 1.374(5) .
C16 H16A 0.9500 .
C17 C22 1.525(5) .
C18 C20 1.515(6) .
C18 C21 1.533(7) .
C18 C19 1.542(6) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C24 1.524(5) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C28 1.384(5) .
C23 C24 1.394(5) .
C24 C25 1.382(5) .
C25 C26 1.402(5) .
C25 H25A 0.9500 .
C26 C27 1.389(5) .
C26 C29A_a 1.546(5) .
C27 C28 1.398(5) .
C27 H27A 0.9500 .
C28 C33 1.522(5) .
C29A_a C32A_a 1.501(7) .
C29A_a C30A_a 1.526(8) .
C29A_a C31A_a 1.550(7) .
C30A_a H30A_a 0.9800 .
C30A_a H30B_a 0.9800 .
C30A_a H30C_a 0.9800 .
C31A_a H31A_a 0.9800 .
C31A_a H31B_a 0.9800 .
C31A_a H31C_a 0.9800 .
C32A_a H32A_a 0.9800 .
C32A_a H32B_a 0.9800 .
C32A_a H32C_a 0.9800 .
C30B_b H30D_b 0.9800 .
C30B_b H30E_b 0.9800 .
C30B_b H30F_b 0.9800 .
C31B_b H31D_b 0.9800 .
C31B_b H31E_b 0.9800 .
C31B_b H31F_b 0.9800 .
C32B_b H32D_b 0.9800 .
C32B_b H32E_b 0.9800 .
C32B_b H32F_b 0.9800 .
C33 C35 1.524(5) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.391(5) .
C34 C39 1.404(5) .
C35 C36 1.395(5) .
C36 C37 1.393(5) .
C36 H36A 0.9500 .
C37 C38 1.395(5) .
C37 C40A_c 1.526(6) .
C38 C39 1.384(5) .
C38 H38A 0.9500 .
C39 C44 1.525(5) .
C40A_c C43A_c 1.444(8) .
C40A_c C42A_c 1.564(7) .
C40A_c C41A_c 1.583(7) .
C41A_c H41A_c 0.9800 .
C41A_c H41B_c 0.9800 .
C41A_c H41C_c 0.9800 .
C42A_c H42A_c 0.9800 .
C42A_c H42B_c 0.9800 .
C42A_c H42C_c 0.9800 .
C43A_c H43A_c 0.9800 .
C43A_c H43B_c 0.9800 .
C43A_c H43C_c 0.9800 .
C41B_d H41D_d 0.9800 .
C41B_d H41E_d 0.9800 .
C41B_d H41F_d 0.9800 .
C42B_d H42D_d 0.9800 .
C42B_d H42E_d 0.9800 .
C42B_d H42F_d 0.9800 .
C43B_d H43D_d 0.9800 .
C43B_d H43E_d 0.9800 .
C43B_d H43F_d 0.9800 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.508(5) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.482(6) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.496(7) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.483(6) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.501(5) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.503(5) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C57 C58 1.532(6) .
C58 C59 1.535(6) .
C59 C60 1.518(8) .
C61 C62 1.513(5) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C63 C64 1.539(5) .
C64 C65 1.556(6) .
C65 C66 1.542(7) .
C67 Cl3 1.752(4) .
C67 Cl1 1.758(4) .
C67 Cl2 1.772(4) .
C67 H67A 1.0000 .
C68A_e Cl6A_e 1.729(5) .
C68A_e Cl4A_e 1.734(5) .
C68A_e Cl5A_e 1.779(5) .
C68A_e H68A_e 1.0000 .
C69 Cl8 1.715(5) .
C69 Cl9 1.754(5) .
C69 Cl7 1.761(6) .
C69 H69A 1.0000 .

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
O12 Ba1 O8 149.17(8) . .
O12 Ba1 O6 117.76(7) . .
O8 Ba1 O6 82.66(7) . .
O12 Ba1 O1 78.40(7) . .
O8 Ba1 O1 120.98(7) . .
O6 Ba1 O1 104.29(7) . .
O12 Ba1 O7 150.05(7) . .
O8 Ba1 O7 56.24(7) . .
O6 Ba1 O7 68.94(7) . .
O1 Ba1 O7 71.74(7) . .
O12 Ba1 O4 69.48(8) . .
O8 Ba1 O4 83.52(8) . .
O6 Ba1 O4 104.84(7) . .
O1 Ba1 O4 143.95(7) . .
O7 Ba1 O4 139.54(8) . .
O12 Ba1 O5 74.74(7) . .
O8 Ba1 O5 102.46(7) . .
O6 Ba1 O5 56.67(7) . .
O1 Ba1 O5 130.70(7) . .
O7 Ba1 O5 124.17(7) . .
O4 Ba1 O5 55.51(7) . .
O12 Ba1 O3 81.83(7) . .
O8 Ba1 O3 70.52(8) . .
O6 Ba1 O3 147.84(7) . .
O1 Ba1 O3 104.61(7) . .
O7 Ba1 O3 107.61(7) . .
O4 Ba1 O3 55.89(8) . .
O5 Ba1 O3 111.39(7) . .
O12 Ba1 O2 98.06(7) . .
O8 Ba1 O2 77.79(7) . .
O6 Ba1 O2 135.94(7) . .
O1 Ba1 O2 56.52(7) . .
O7 Ba1 O2 67.33(7) . .
O4 Ba1 O2 111.58(8) . .
O5 Ba1 O2 166.60(7) . .
O3 Ba1 O2 55.78(8) . .
O12 Ba1 O11 55.01(7) . .
O8 Ba1 O11 152.97(7) . .
O6 Ba1 O11 70.79(7) . .
O1 Ba1 O11 63.36(7) . .
O7 Ba1 O11 107.39(7) . .
O4 Ba1 O11 107.68(7) . .
O5 Ba1 O11 67.35(7) . .
O3 Ba1 O11 136.23(7) . .
O2 Ba1 O11 118.09(7) . .
O12 Ba1 C54 118.31(8) . .
O8 Ba1 C54 69.48(8) . .
O6 Ba1 C54 26.12(8) . .
O1 Ba1 C54 130.39(8) . .
O7 Ba1 C54 81.02(8) . .
O4 Ba1 C54 80.85(9) . .
O5 Ba1 C54 44.32(8) . .
O3 Ba1 C54 123.10(9) . .
O2 Ba1 C54 143.51(8) . .
O11 Ba1 C54 87.69(8) . .
O12 Ba1 C45 65.38(8) . .
O8 Ba1 C45 120.90(8) . .
O6 Ba1 C45 129.73(8) . .
O1 Ba1 C45 25.71(8) . .
O7 Ba1 C45 87.69(8) . .
O4 Ba1 C45 120.39(8) . .
O5 Ba1 C45 136.29(8) . .
O3 Ba1 C45 80.66(9) . .
O2 Ba1 C45 43.77(8) . .
O11 Ba1 C45 75.33(8) . .
C54 Ba1 C45 155.83(9) . .
O10 S1 O9 118.1(2) . .
O10 S1 N1 108.8(2) . .
O9 S1 N1 113.5(2) . .
O10 S1 C57 104.7(2) . .
O9 S1 C57 102.7(2) . .
N1 S1 C57 108.0(2) . .
O13 S2 O14 118.5(2) . .
O13 S2 N2 115.4(2) . .
O14 S2 N2 106.1(2) . .
O13 S2 C63 105.5(2) . .
O14 S2 C63 103.5(2) . .
N2 S2 C63 106.5(2) . .
C1 O1 C45 109.8(3) . .
C1 O1 Ba1 154.6(2) . .
C45 O1 Ba1 95.3(2) . .
C47 O2 C46 113.4(3) . .
C47 O2 Ba1 116.6(2) . .
C46 O2 Ba1 114.3(2) . .
C49 O3 C48 111.6(3) . .
C49 O3 Ba1 117.4(2) . .
C48 O3 Ba1 122.0(2) . .
C50 O4 C51 113.3(3) . .
C50 O4 Ba1 120.8(2) . .
C51 O4 Ba1 123.3(2) . .
C52 O5 C53 113.7(3) . .
C52 O5 Ba1 117.5(2) . .
C53 O5 Ba1 112.9(2) . .
C23 O6 C54 110.4(2) . .
C23 O6 Ba1 153.8(2) . .
C54 O6 Ba1 95.6(2) . .
C12 O7 C55 110.0(3) . .
C12 O7 Ba1 133.7(2) . .
C55 O7 Ba1 116.3(2) . .
C56 O8 Ba1 118.0(2) . .
C34 O11 C61 111.4(3) . .
C34 O11 Ba1 134.5(2) . .
C61 O11 Ba1 114.1(2) . .
C62 O12 Ba1 126.6(2) . .
C56 N1 S1 123.9(3) . .
C62 N2 S2 121.0(3) . .
C2 C1 C6 121.4(3) . .
C2 C1 O1 118.3(3) . .
C6 C1 O1 120.3(3) . .
C3 C2 C1 118.5(3) . .
C3 C2 C44 121.1(3) . .
C1 C2 C44 120.0(3) . .
C2 C3 C4 121.9(4) . .
C2 C3 H3A 119.0 . .
C4 C3 H3A 119.0 . .
C5 C4 C3 116.7(4) . .
C5 C4 C7 123.7(4) . .
C3 C4 C7 119.6(4) . .
C4 C5 C6 123.5(4) . .
C4 C5 H5A 118.3 . .
C6 C5 H5A 118.3 . .
C5 C6 C1 117.2(4) . .
C5 C6 C11 120.8(3) . .
C1 C6 C11 121.9(3) . .
C9 C7 C10 108.5(5) . .
C9 C7 C8 110.1(5) . .
C10 C7 C8 108.3(5) . .
C9 C7 C4 110.4(4) . .
C10 C7 C4 111.5(4) . .
C8 C7 C4 108.1(4) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C9 H9D 109.5 . .
H9B C9 H9D 109.5 . .
H9C C9 H9D 109.5 . .
C7 C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C7 C10 H10D 109.5 . .
H10B C10 H10D 109.5 . .
H10C C10 H10D 109.5 . .
C6 C11 C13 110.7(3) . .
C6 C11 H11A 109.5 . .
C13 C11 H11A 109.5 . .
C6 C11 H11B 109.5 . .
C13 C11 H11B 109.5 . .
H11A C11 H11B 108.1 . .
C17 C12 C13 121.7(3) . .
C17 C12 O7 119.0(3) . .
C13 C12 O7 119.3(3) . .
C14 C13 C12 117.7(3) . .
C14 C13 C11 120.5(3) . .
C12 C13 C11 121.7(3) . .
C13 C14 C15 122.5(4) . .
C13 C14 H14B 118.7 . .
C15 C14 H14B 118.7 . .
C16 C15 C14 117.0(4) . .
C16 C15 C18 120.4(3) . .
C14 C15 C18 122.4(4) . .
C17 C16 C15 122.9(3) . .
C17 C16 H16A 118.5 . .
C15 C16 H16A 118.5 . .
C16 C17 C12 118.1(3) . .
C16 C17 C22 118.8(3) . .
C12 C17 C22 123.0(3) . .
C20 C18 C15 111.9(4) . .
C20 C18 C21 109.0(4) . .
C15 C18 C21 111.2(4) . .
C20 C18 C19 109.8(4) . .
C15 C18 C19 107.1(4) . .
C21 C18 C19 107.7(4) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C24 C22 C17 106.1(3) . .
C24 C22 H22A 110.5 . .
C17 C22 H22A 110.5 . .
C24 C22 H22B 110.5 . .
C17 C22 H22B 110.5 . .
H22A C22 H22B 108.7 . .
C28 C23 C24 122.0(3) . .
C28 C23 O6 120.5(3) . .
C24 C23 O6 117.5(3) . .
C25 C24 C23 118.4(3) . .
C25 C24 C22 120.8(3) . .
C23 C24 C22 120.0(3) . .
C24 C25 C26 121.5(3) . .
C24 C25 H25A 119.2 . .
C26 C25 H25A 119.2 . .
C27 C26 C25 117.8(3) . .
C27 C26 C29A_a 122.9(3) . .
C25 C26 C29A_a 119.2(3) . .
C26 C27 C28 122.2(3) . .
C26 C27 H27A 118.9 . .
C28 C27 H27A 118.9 . .
C23 C28 C27 117.5(3) . .
C23 C28 C33 121.3(3) . .
C27 C28 C33 121.0(3) . .
C32A_a C29A_a C30A_a 109.9(4) . .
C32A_a C29A_a C26 112.9(4) . .
C30A_a C29A_a C26 109.6(4) . .
C32A_a C29A_a C31A_a 108.7(4) . .
C30A_a C29A_a C31A_a 107.4(4) . .
C26 C29A_a C31A_a 108.2(4) . .
C29A_a C30A_a H30A_a 109.5 . .
C29A_a C30A_a H30B_a 109.5 . .
H30A_a C30A_a H30B_a 109.5 . .
C29A_a C30A_a H30C_a 109.5 . .
H30A_a C30A_a H30C_a 109.5 . .
H30B_a C30A_a H30C_a 109.5 . .
C29A_a C31A_a H31A_a 109.5 . .
C29A_a C31A_a H31B_a 109.5 . .
H31A_a C31A_a H31B_a 109.5 . .
C29A_a C31A_a H31C_a 109.5 . .
H31A_a C31A_a H31C_a 109.5 . .
H31B_a C31A_a H31C_a 109.5 . .
C29A_a C32A_a H32A_a 109.5 . .
C29A_a C32A_a H32B_a 109.5 . .
H32A_a C32A_a H32B_a 109.5 . .
C29A_a C32A_a H32C_a 109.5 . .
H32A_a C32A_a H32C_a 109.5 . .
H32B_a C32A_a H32C_a 109.5 . .
H30D_b C30B_b H30E_b 109.5 . .
H30D_b C30B_b H30F_b 109.5 . .
H30E_b C30B_b H30F_b 109.5 . .
H31D_b C31B_b H31E_b 109.5 . .
H31D_b C31B_b H31F_b 109.5 . .
H31E_b C31B_b H31F_b 109.5 . .
H32D_b C32B_b H32E_b 109.5 . .
H32D_b C32B_b H32F_b 109.5 . .
H32E_b C32B_b H32F_b 109.5 . .
C28 C33 C35 110.7(3) . .
C28 C33 H33A 109.5 . .
C35 C33 H33A 109.5 . .
C28 C33 H33B 109.5 . .
C35 C33 H33B 109.5 . .
H33A C33 H33B 108.1 . .
C35 C34 C39 121.4(3) . .
C35 C34 O11 120.2(3) . .
C39 C34 O11 118.4(3) . .
C34 C35 C36 118.0(3) . .
C34 C35 C33 122.6(3) . .
C36 C35 C33 119.4(3) . .
C37 C36 C35 123.0(3) . .
C37 C36 H36A 118.5 . .
C35 C36 H36A 118.5 . .
C36 C37 C38 116.4(4) . .
C36 C37 C40A_c 121.6(3) . .
C38 C37 C40A_c 122.0(4) . .
C39 C38 C37 123.5(4) . .
C39 C38 H38A 118.3 . .
C37 C38 H38A 118.3 . .
C38 C39 C34 117.7(3) . .
C38 C39 C44 119.1(3) . .
C34 C39 C44 123.1(3) . .
C43A_c C40A_c C37 110.2(5) . .
C43A_c C40A_c C42A_c 109.6(4) . .
C37 C40A_c C42A_c 113.0(4) . .
C43A_c C40A_c C41A_c 108.6(4) . .
C37 C40A_c C41A_c 112.4(4) . .
C42A_c C40A_c C41A_c 102.8(4) . .
C40A_c C41A_c H41A_c 109.5 . .
C40A_c C41A_c H41B_c 109.5 . .
H41A_c C41A_c H41B_c 109.5 . .
C40A_c C41A_c H41C_c 109.5 . .
H41A_c C41A_c H41C_c 109.5 . .
H41B_c C41A_c H41C_c 109.5 . .
C40A_c C42A_c H42A_c 109.5 . .
C40A_c C42A_c H42B_c 109.5 . .
H42A_c C42A_c H42B_c 109.5 . .
C40A_c C42A_c H42C_c 109.5 . .
H42A_c C42A_c H42C_c 109.5 . .
H42B_c C42A_c H42C_c 109.5 . .
C40A_c C43A_c H43A_c 109.5 . .
C40A_c C43A_c H43B_c 109.5 . .
H43A_c C43A_c H43B_c 109.5 . .
C40A_c C43A_c H43C_c 109.5 . .
H43A_c C43A_c H43C_c 109.5 . .
H43B_c C43A_c H43C_c 109.5 . .
H41D_d C41B_d H41E_d 109.5 . .
H41D_d C41B_d H41F_d 109.5 . .
H41E_d C41B_d H41F_d 109.5 . .
H42D_d C42B_d H42E_d 109.5 . .
H42D_d C42B_d H42F_d 109.5 . .
H42E_d C42B_d H42F_d 109.5 . .
H43D_d C43B_d H43E_d 109.5 . .
H43D_d C43B_d H43F_d 109.5 . .
H43E_d C43B_d H43F_d 109.5 . .
C2 C44 C39 107.9(3) . .
C2 C44 H44A 110.1 . .
C39 C44 H44A 110.1 . .
C2 C44 H44B 110.1 . .
C39 C44 H44B 110.1 . .
H44A C44 H44B 108.4 . .
O1 C45 C46 110.2(3) . .
O1 C45 Ba1 58.9(2) . .
C46 C45 Ba1 94.3(2) . .
O1 C45 H45A 109.6 . .
C46 C45 H45A 109.6 . .
Ba1 C45 H45A 62.5 . .
O1 C45 H45B 109.6 . .
C46 C45 H45B 109.6 . .
Ba1 C45 H45B 156.1 . .
H45A C45 H45B 108.1 . .
O2 C46 C45 107.6(3) . .
O2 C46 H46A 110.2 . .
C45 C46 H46A 110.2 . .
O2 C46 H46B 110.2 . .
C45 C46 H46B 110.2 . .
H46A C46 H46B 108.5 . .
O2 C47 C48 111.1(3) . .
O2 C47 H47A 109.4 . .
C48 C47 H47A 109.4 . .
O2 C47 H47B 109.4 . .
C48 C47 H47B 109.4 . .
H47A C47 H47B 108.0 . .
O3 C48 C47 107.4(3) . .
O3 C48 H48A 110.2 . .
C47 C48 H48A 110.2 . .
O3 C48 H48B 110.2 . .
C47 C48 H48B 110.2 . .
H48A C48 H48B 108.5 . .
O3 C49 C50 108.9(4) . .
O3 C49 H49A 109.9 . .
C50 C49 H49A 109.9 . .
O3 C49 H49B 109.9 . .
C50 C49 H49B 109.9 . .
H49A C49 H49B 108.3 . .
O4 C50 C49 108.7(4) . .
O4 C50 H50A 110.0 . .
C49 C50 H50A 110.0 . .
O4 C50 H50B 110.0 . .
C49 C50 H50B 110.0 . .
H50A C50 H50B 108.3 . .
O4 C51 C52 107.3(3) . .
O4 C51 H51A 110.2 . .
C52 C51 H51A 110.2 . .
O4 C51 H51B 110.2 . .
C52 C51 H51B 110.2 . .
H51A C51 H51B 108.5 . .
O5 C52 C51 110.7(3) . .
O5 C52 H52A 109.5 . .
C51 C52 H52A 109.5 . .
O5 C52 H52B 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 108.1 . .
O5 C53 C54 107.3(3) . .
O5 C53 H53A 110.3 . .
C54 C53 H53A 110.3 . .
O5 C53 H53B 110.3 . .
C54 C53 H53B 110.3 . .
H53A C53 H53B 108.5 . .
O6 C54 C53 109.8(3) . .
O6 C54 Ba1 58.3(2) . .
C53 C54 Ba1 95.3(2) . .
O6 C54 H54A 109.7 . .
C53 C54 H54A 109.7 . .
Ba1 C54 H54A 62.4 . .
O6 C54 H54B 109.7 . .
C53 C54 H54B 109.7 . .
Ba1 C54 H54B 155.0 . .
H54A C54 H54B 108.2 . .
O7 C55 C56 110.6(3) . .
O7 C55 H55A 109.5 . .
C56 C55 H55A 109.5 . .
O7 C55 H55B 109.5 . .
C56 C55 H55B 109.5 . .
H55A C55 H55B 108.1 . .
O8 C56 N1 129.0(4) . .
O8 C56 C55 122.1(3) . .
N1 C56 C55 108.9(3) . .
F2 C57 F1 107.1(3) . .
F2 C57 C58 109.4(3) . .
F1 C57 C58 107.0(3) . .
F2 C57 S1 109.7(3) . .
F1 C57 S1 109.3(3) . .
C58 C57 S1 114.0(3) . .
F3 C58 F4 107.6(3) . .
F3 C58 C57 109.6(3) . .
F4 C58 C57 108.4(3) . .
F3 C58 C59 107.7(4) . .
F4 C58 C59 107.6(4) . .
C57 C58 C59 115.6(4) . .
F5 C59 F6 107.8(4) . .
F5 C59 C60 107.9(4) . .
F6 C59 C60 107.7(4) . .
F5 C59 C58 108.5(4) . .
F6 C59 C58 109.6(4) . .
C60 C59 C58 115.2(4) . .
F7 C60 F8 109.8(6) . .
F7 C60 F9 109.4(5) . .
F8 C60 F9 106.8(5) . .
F7 C60 C59 110.3(5) . .
F8 C60 C59 111.1(5) . .
F9 C60 C59 109.4(5) . .
O11 C61 C62 110.4(3) . .
O11 C61 H61A 109.6 . .
C62 C61 H61A 109.6 . .
O11 C61 H61B 109.6 . .
C62 C61 H61B 109.6 . .
H61A C61 H61B 108.1 . .
O12 C62 N2 128.6(3) . .
O12 C62 C61 121.6(3) . .
N2 C62 C61 109.9(3) . .
F10 C63 F11 107.6(3) . .
F10 C63 C64 109.0(3) . .
F11 C63 C64 108.4(3) . .
F10 C63 S2 109.1(3) . .
F11 C63 S2 109.4(3) . .
C64 C63 S2 113.2(3) . .
F13 C64 F12 108.3(4) . .
F13 C64 C63 109.4(3) . .
F12 C64 C63 108.5(3) . .
F13 C64 C65 108.7(3) . .
F12 C64 C65 106.7(3) . .
C63 C64 C65 115.0(4) . .
F14 C65 F15 109.6(4) . .
F14 C65 C66 107.9(4) . .
F15 C65 C66 107.2(4) . .
F14 C65 C64 109.5(3) . .
F15 C65 C64 108.2(4) . .
C66 C65 C64 114.4(4) . .
F18 C66 F17 108.0(6) . .
F18 C66 F16 110.3(5) . .
F17 C66 F16 106.9(4) . .
F18 C66 C65 111.8(4) . .
F17 C66 C65 111.0(4) . .
F16 C66 C65 108.6(5) . .
Cl3 C67 Cl1 110.2(2) . .
Cl3 C67 Cl2 110.1(2) . .
Cl1 C67 Cl2 110.3(2) . .
Cl3 C67 H67A 108.7 . .
Cl1 C67 H67A 108.7 . .
Cl2 C67 H67A 108.7 . .
Cl6A_e C68A_e Cl4A_e 112.0(3) . .
Cl6A_e C68A_e Cl5A_e 109.6(3) . .
Cl4A_e C68A_e Cl5A_e 109.8(3) . .
Cl6A_e C68A_e H68A_e 108.5 . .
Cl4A_e C68A_e H68A_e 108.5 . .
Cl5A_e C68A_e H68A_e 108.5 . .
Cl8 C69 Cl9 111.8(3) . .
Cl8 C69 Cl7 110.9(3) . .
Cl9 C69 Cl7 110.2(3) . .
Cl8 C69 H69A 108.0 . .
Cl9 C69 H69A 108.0 . .
Cl7 C69 H69A 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
O10 S1 N1 C56 176.3(3) . . . .
O9 S1 N1 C56 42.7(4) . . . .
C57 S1 N1 C56 -70.6(3) . . . .
O13 S2 N2 C62 -44.0(3) . . . .
O14 S2 N2 C62 -177.5(3) . . . .
C63 S2 N2 C62 72.7(3) . . . .
C45 O1 C1 C2 -80.2(4) . . . .
Ba1 O1 C1 C2 107.5(5) . . . .
C45 O1 C1 C6 98.7(4) . . . .
Ba1 O1 C1 C6 -73.6(6) . . . .
C6 C1 C2 C3 -9.4(5) . . . .
O1 C1 C2 C3 169.5(3) . . . .
C6 C1 C2 C44 163.2(3) . . . .
O1 C1 C2 C44 -18.0(5) . . . .
C1 C2 C3 C4 2.7(5) . . . .
C44 C2 C3 C4 -169.8(3) . . . .
C2 C3 C4 C5 4.2(6) . . . .
C2 C3 C4 C7 -177.9(4) . . . .
C3 C4 C5 C6 -4.8(6) . . . .
C7 C4 C5 C6 177.4(4) . . . .
C4 C5 C6 C1 -1.5(6) . . . .
C4 C5 C6 C11 174.4(4) . . . .
C2 C1 C6 C5 8.8(5) . . . .
O1 C1 C6 C5 -170.0(3) . . . .
C2 C1 C6 C11 -167.1(3) . . . .
O1 C1 C6 C11 14.1(5) . . . .
C5 C4 C7 C9 -126.0(5) . . . .
C3 C4 C7 C9 56.3(6) . . . .
C5 C4 C7 C10 -5.3(7) . . . .
C3 C4 C7 C10 177.0(5) . . . .
C5 C4 C7 C8 113.6(5) . . . .
C3 C4 C7 C8 -64.1(5) . . . .
C5 C6 C11 C13 -89.1(4) . . . .
C1 C6 C11 C13 86.7(4) . . . .
C55 O7 C12 C17 89.8(4) . . . .
Ba1 O7 C12 C17 -91.7(4) . . . .
C55 O7 C12 C13 -88.0(4) . . . .
Ba1 O7 C12 C13 90.6(4) . . . .
C17 C12 C13 C14 1.0(5) . . . .
O7 C12 C13 C14 178.6(3) . . . .
C17 C12 C13 C11 178.9(3) . . . .
O7 C12 C13 C11 -3.4(5) . . . .
C6 C11 C13 C14 65.0(4) . . . .
C6 C11 C13 C12 -112.9(4) . . . .
C12 C13 C14 C15 -1.1(5) . . . .
C11 C13 C14 C15 -179.1(3) . . . .
C13 C14 C15 C16 0.7(5) . . . .
C13 C14 C15 C18 176.1(3) . . . .
C14 C15 C16 C17 -0.1(5) . . . .
C18 C15 C16 C17 -175.5(3) . . . .
C15 C16 C17 C12 -0.1(5) . . . .
C15 C16 C17 C22 176.1(3) . . . .
C13 C12 C17 C16 -0.4(5) . . . .
O7 C12 C17 C16 -178.1(3) . . . .
C13 C12 C17 C22 -176.3(3) . . . .
O7 C12 C17 C22 6.0(5) . . . .
C16 C15 C18 C20 -154.7(4) . . . .
C14 C15 C18 C20 30.1(5) . . . .
C16 C15 C18 C21 -32.5(5) . . . .
C14 C15 C18 C21 152.3(4) . . . .
C16 C15 C18 C19 84.9(5) . . . .
C14 C15 C18 C19 -90.3(5) . . . .
C16 C17 C22 C24 -65.9(4) . . . .
C12 C17 C22 C24 110.1(4) . . . .
C54 O6 C23 C28 100.4(4) . . . .
Ba1 O6 C23 C28 -86.6(5) . . . .
C54 O6 C23 C24 -78.0(4) . . . .
Ba1 O6 C23 C24 95.1(5) . . . .
C28 C23 C24 C25 -8.5(5) . . . .
O6 C23 C24 C25 169.8(3) . . . .
C28 C23 C24 C22 161.6(3) . . . .
O6 C23 C24 C22 -20.1(5) . . . .
C17 C22 C24 C25 87.5(4) . . . .
C17 C22 C24 C23 -82.4(4) . . . .
C23 C24 C25 C26 4.1(6) . . . .
C22 C24 C25 C26 -166.0(4) . . . .
C24 C25 C26 C27 1.8(6) . . . .
C24 C25 C26 C29A_a -179.4(4) . . . .
C25 C26 C27 C28 -3.6(6) . . . .
C29A_a C26 C27 C28 177.7(4) . . . .
C24 C23 C28 C27 6.8(5) . . . .
O6 C23 C28 C27 -171.5(3) . . . .
C24 C23 C28 C33 -168.5(3) . . . .
O6 C23 C28 C33 13.2(5) . . . .
C26 C27 C28 C23 -0.6(6) . . . .
C26 C27 C28 C33 174.8(3) . . . .
C27 C26 C29A_a C32A_a -1.2(7) . . . .
C25 C26 C29A_a C32A_a -179.9(5) . . . .
C27 C26 C29A_a C30A_a 121.8(5) . . . .
C25 C26 C29A_a C30A_a -56.9(6) . . . .
C27 C26 C29A_a C31A_a -121.5(5) . . . .
C25 C26 C29A_a C31A_a 59.9(5) . . . .
C23 C28 C33 C35 89.5(4) . . . .
C27 C28 C33 C35 -85.7(4) . . . .
C61 O11 C34 C35 -92.3(4) . . . .
Ba1 O11 C34 C35 83.7(4) . . . .
C61 O11 C34 C39 88.0(4) . . . .
Ba1 O11 C34 C39 -96.0(3) . . . .
C39 C34 C35 C36 -0.1(5) . . . .
O11 C34 C35 C36 -179.8(3) . . . .
C39 C34 C35 C33 177.7(3) . . . .
O11 C34 C35 C33 -2.0(5) . . . .
C28 C33 C35 C34 -111.9(4) . . . .
C28 C33 C35 C36 65.9(4) . . . .
C34 C35 C36 C37 0.3(5) . . . .
C33 C35 C36 C37 -177.6(3) . . . .
C35 C36 C37 C38 -1.2(6) . . . .
C35 C36 C37 C40A_c 175.7(4) . . . .
C36 C37 C38 C39 2.0(6) . . . .
C40A_c C37 C38 C39 -174.9(4) . . . .
C37 C38 C39 C34 -1.8(6) . . . .
C37 C38 C39 C44 174.1(3) . . . .
C35 C34 C39 C38 0.8(5) . . . .
O11 C34 C39 C38 -179.5(3) . . . .
C35 C34 C39 C44 -174.9(3) . . . .
O11 C34 C39 C44 4.8(5) . . . .
C36 C37 C40A_c C43A_c -75.9(6) . . . .
C38 C37 C40A_c C43A_c 100.9(6) . . . .
C36 C37 C40A_c C42A_c 161.2(5) . . . .
C38 C37 C40A_c C42A_c -22.1(6) . . . .
C36 C37 C40A_c C41A_c 45.4(6) . . . .
C38 C37 C40A_c C41A_c -137.9(5) . . . .
C3 C2 C44 C39 90.5(4) . . . .
C1 C2 C44 C39 -81.9(4) . . . .
C38 C39 C44 C2 -68.4(4) . . . .
C34 C39 C44 C2 107.3(4) . . . .
C1 O1 C45 C46 -94.1(3) . . . .
Ba1 O1 C45 C46 82.6(3) . . . .
C1 O1 C45 Ba1 -176.7(3) . . . .
C47 O2 C46 C45 -140.3(3) . . . .
Ba1 O2 C46 C45 -3.3(3) . . . .
O1 C45 C46 O2 -55.8(4) . . . .
Ba1 C45 C46 O2 2.6(3) . . . .
C46 O2 C47 C48 83.3(4) . . . .
Ba1 O2 C47 C48 -52.7(3) . . . .
C49 O3 C48 C47 175.9(4) . . . .
Ba1 O3 C48 C47 -37.9(4) . . . .
O2 C47 C48 O3 57.7(4) . . . .
C48 O3 C49 C50 -160.2(4) . . . .
Ba1 O3 C49 C50 51.9(5) . . . .
C51 O4 C50 C49 -156.8(4) . . . .
Ba1 O4 C50 C49 40.9(5) . . . .
O3 C49 C50 O4 -59.2(5) . . . .
C50 O4 C51 C52 162.0(4) . . . .
Ba1 O4 C51 C52 -36.2(4) . . . .
C53 O5 C52 C51 82.9(4) . . . .
Ba1 O5 C52 C51 -52.1(4) . . . .
O4 C51 C52 O5 55.4(4) . . . .
C52 O5 C53 C54 -141.6(3) . . . .
Ba1 O5 C53 C54 -4.5(3) . . . .
C23 O6 C54 C53 -99.2(3) . . . .
Ba1 O6 C54 C53 83.8(3) . . . .
C23 O6 C54 Ba1 176.9(3) . . . .
O5 C53 C54 O6 -54.4(4) . . . .
O5 C53 C54 Ba1 3.7(3) . . . .
C12 O7 C55 C56 -154.0(3) . . . .
Ba1 O7 C55 C56 27.1(4) . . . .
Ba1 O8 C56 N1 140.8(3) . . . .
Ba1 O8 C56 C55 -37.8(4) . . . .
S1 N1 C56 O8 28.7(5) . . . .
S1 N1 C56 C55 -152.6(3) . . . .
O7 C55 C56 O8 5.9(5) . . . .
O7 C55 C56 N1 -172.9(3) . . . .
O10 S1 C57 F2 83.9(3) . . . .
O9 S1 C57 F2 -152.2(3) . . . .
N1 S1 C57 F2 -31.9(3) . . . .
O10 S1 C57 F1 -158.9(3) . . . .
O9 S1 C57 F1 -34.9(3) . . . .
N1 S1 C57 F1 85.3(3) . . . .
O10 S1 C57 C58 -39.2(3) . . . .
O9 S1 C57 C58 84.7(3) . . . .
N1 S1 C57 C58 -155.0(3) . . . .
F2 C57 C58 F3 -165.5(3) . . . .
F1 C57 C58 F3 78.8(4) . . . .
S1 C57 C58 F3 -42.2(4) . . . .
F2 C57 C58 F4 -48.3(5) . . . .
F1 C57 C58 F4 -164.0(3) . . . .
S1 C57 C58 F4 75.0(4) . . . .
F2 C57 C58 C59 72.6(5) . . . .
F1 C57 C58 C59 -43.1(5) . . . .
S1 C57 C58 C59 -164.1(3) . . . .
F3 C58 C59 F5 -44.6(5) . . . .
F4 C58 C59 F5 -160.4(4) . . . .
C57 C58 C59 F5 78.3(5) . . . .
F3 C58 C59 F6 -162.0(4) . . . .
F4 C58 C59 F6 82.2(5) . . . .
C57 C58 C59 F6 -39.1(6) . . . .
F3 C58 C59 C60 76.4(5) . . . .
F4 C58 C59 C60 -39.4(6) . . . .
C57 C58 C59 C60 -160.7(5) . . . .
F5 C59 C60 F7 72.7(6) . . . .
F6 C59 C60 F7 -171.2(5) . . . .
C58 C59 C60 F7 -48.6(7) . . . .
F5 C59 C60 F8 -165.3(5) . . . .
F6 C59 C60 F8 -49.2(6) . . . .
C58 C59 C60 F8 73.4(6) . . . .
F5 C59 C60 F9 -47.6(6) . . . .
F6 C59 C60 F9 68.4(6) . . . .
C58 C59 C60 F9 -168.9(5) . . . .
C34 O11 C61 C62 -157.1(3) . . . .
Ba1 O11 C61 C62 26.0(3) . . . .
Ba1 O12 C62 N2 150.0(3) . . . .
Ba1 O12 C62 C61 -30.6(5) . . . .
S2 N2 C62 O12 -13.2(5) . . . .
S2 N2 C62 C61 167.4(2) . . . .
O11 C61 C62 O12 -1.9(5) . . . .
O11 C61 C62 N2 177.6(3) . . . .
O13 S2 C63 F10 150.7(3) . . . .
O14 S2 C63 F10 -84.1(3) . . . .
N2 S2 C63 F10 27.6(3) . . . .
O13 S2 C63 F11 33.2(3) . . . .
O14 S2 C63 F11 158.4(3) . . . .
N2 S2 C63 F11 -89.9(3) . . . .
O13 S2 C63 C64 -87.7(3) . . . .
O14 S2 C63 C64 37.5(3) . . . .
N2 S2 C63 C64 149.1(3) . . . .
F10 C63 C64 F13 165.3(3) . . . .
F11 C63 C64 F13 -77.8(4) . . . .
S2 C63 C64 F13 43.8(4) . . . .
F10 C63 C64 F12 47.4(4) . . . .
F11 C63 C64 F12 164.2(3) . . . .
S2 C63 C64 F12 -74.2(4) . . . .
F10 C63 C64 C65 -72.0(4) . . . .
F11 C63 C64 C65 44.9(5) . . . .
S2 C63 C64 C65 166.4(3) . . . .
F13 C64 C65 F14 167.3(4) . . . .
F12 C64 C65 F14 -76.1(4) . . . .
C63 C64 C65 F14 44.3(5) . . . .
F13 C64 C65 F15 47.9(5) . . . .
F12 C64 C65 F15 164.5(4) . . . .
C63 C64 C65 F15 -75.1(5) . . . .
F13 C64 C65 C66 -71.5(5) . . . .
F12 C64 C65 C66 45.1(5) . . . .
C63 C64 C65 C66 165.5(4) . . . .
F14 C65 C66 F18 169.1(5) . . . .
F15 C65 C66 F18 -72.9(6) . . . .
C64 C65 C66 F18 47.0(7) . . . .
F14 C65 C66 F17 48.4(6) . . . .
F15 C65 C66 F17 166.3(4) . . . .
C64 C65 C66 F17 -73.7(6) . . . .
F14 C65 C66 F16 -68.9(5) . . . .
F15 C65 C66 F16 49.1(6) . . . .
C64 C65 C66 F16 169.0(4) . . . .

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C45 H45A O12 0.99 2.44 3.312(4) 147.0 .
C45 H45B Cl5A_e 0.99 2.97 3.695(5) 130.4 1_455
C46 H46B Cl7 0.99 2.95 3.805(4) 144.9 2_566
C47 H47A S2 0.99 2.99 3.974(4) 175.9 1_455
C47 H47B F2 0.99 2.64 3.347(5) 128.8 .
C50 H50A F1 0.99 2.58 3.524(6) 159.2 .
C52 H52A N1 0.99 2.45 3.434(5) 173.0 1_655
C52 H52B O13 0.99 2.65 3.444(5) 137.3 .
C67 H67A O9 1.00 2.28 2.976(5) 125.3 .
C68A_e H68A_e N2 1.00 2.28 3.218(5) 156.6 .
C68B_f H68B_f N2 1.00 2.22 3.218(5) 176.1 .
C69 H69A F12 1.00 2.53 3.307(6) 134.2 2_666
C69 H69A O14 1.00 2.18 3.064(5) 147.1 2_666
_refine_diff_density_max         1.487
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.101

_shelxl_version_number           2014-1

####################################################################### 
# 
# 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_PW239Na
_database_code_depnum_ccdc_archive 'CCDC 1950687'
loop_
_audit_author_name
_audit_author_address
'Martin Koeckerling'
;Universitaet Rostock
Germany
;
_audit_update_record             
;
2019-11-23 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_audit_creation_date             november-23-2019
_audit_creation_method           'ciftab-2016 (M. Köckerling, 2016)'

_chemical_name_systematic        
Di-natrium@5,11,17,23-tetrakis(tert-butyl)-25,27-bis[N,N-(nonafluoro-n-butanesulfonamide)carbamoyl]-calix[4]arene-crown-6

_chemical_formula_moiety         'C78.19 H89.94 F18 N2 Na2 O14 S2'
_chemical_formula_sum            'C78.19 H89.94 F18 N2 Na2 O14 S2'

_chemical_formula_weight         1733.89


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 '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 0.0180 0.0106 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0066 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0371 0.0257 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1265 0.1256 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0114 0.0062 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'


_cell_length_a                   12.880(2)
_cell_length_b                   16.969(2)
_cell_length_c                   21.252(2)
_cell_angle_alpha                111.773(3)
_cell_angle_beta                 90.367(3)
_cell_angle_gamma                97.903(3)
_cell_volume                     4264.4(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9438
_cell_measurement_theta_min      2.2145
_cell_measurement_theta_max      32.6435

_exptl_crystal_description       'irregular block'
_exptl_crystal_colour            colourless
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_F_000             1802
_exptl_transmission_factor_min   0.68100
_exptl_transmission_factor_max   0.74640
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.170
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker-Nonius SADABS'

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            196233
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.424
_diffrn_reflns_theta_max         28.499
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             21567
_reflns_number_gt                17528
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1056P)²+5.0066P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21567
_refine_ls_number_parameters     1155
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.2076
_refine_ls_wR_factor_gt          0.1859
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_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
Na1 Na 0.53379(7) 0.29458(5) 0.25121(4) 0.0266(2) Uani 1 1 d . . . . .
Na2 Na 0.54787(7) 0.47500(5) 0.21520(4) 0.0273(2) Uani 1 1 d . . . . .
S1 S 0.70048(4) 0.62690(3) 0.35486(3) 0.0240(1) Uani 1 1 d . . . . .
S2 S 0.37333(5) 0.25906(4) -0.01293(3) 0.0314(1) Uani 1 1 d . . . . .
F1 F 0.8957(1) 0.6476(1) 0.40013(8) 0.0430(4) Uani 1 1 d . . . . .
F2 F 0.8514(1) 0.53854(9) 0.30494(9) 0.0401(3) Uani 1 1 d . . . . .
F3 F 0.8641(2) 0.7534(1) 0.3255(1) 0.0539(5) Uani 1 1 d . . . . .
F4 F 0.8546(2) 0.6385(1) 0.23557(8) 0.0518(4) Uani 1 1 d . . . . .
F5 F 1.0462(2) 0.6134(2) 0.2920(2) 0.110(1) Uani 1 1 d . . . . .
F6 F 1.0503(2) 0.7437(2) 0.3637(1) 0.109(1) Uani 1 1 d . . . . .
F7 F 1.0262(2) 0.7907(1) 0.2531(1) 0.0734(7) Uani 1 1 d . . . . .
F8 F 1.0415(2) 0.6662(2) 0.1876(1) 0.0920(9) Uani 1 1 d . . . . .
F9 F 1.1646(2) 0.7392(3) 0.2615(2) 0.131(2) Uani 1 1 d . . . . .
F10 F 0.1804(2) 0.2409(1) -0.0605(1) 0.0671(6) Uani 1 1 d . . . . .
F11 F 0.1939(2) 0.2230(1) 0.0342(1) 0.0634(5) Uani 1 1 d . . . . .
F12 F 0.2781(2) 0.4209(1) 0.0245(1) 0.0627(5) Uani 1 1 d . . . . .
F13 F 0.2320(2) 0.3810(2) 0.1058(1) 0.0643(5) Uani 1 1 d . . . . .
F14 F 0.0830(2) 0.3806(2) -0.0316(1) 0.0841(7) Uani 1 1 d . . . . .
F15 F 0.0302(2) 0.3152(2) 0.0357(1) 0.0710(6) Uani 1 1 d . . . . .
F16 F -0.0219(2) 0.4777(2) 0.0654(2) 0.0860(8) Uani 1 1 d . . . . .
F17 F 0.0650(3) 0.4607(2) 0.1420(2) 0.106(1) Uani 1 1 d . . . . .
F18 F 0.1387(2) 0.5292(2) 0.0818(2) 0.121(1) Uani 1 1 d . . . . .
O1 O 0.3694(1) 0.3133(1) 0.30306(8) 0.0280(3) Uani 1 1 d . . . . .
O2 O 0.3987(1) 0.5034(1) 0.28543(8) 0.0298(3) Uani 1 1 d . . . . .
O3 O 0.4307(1) 0.5315(1) 0.16595(8) 0.0331(3) Uani 1 1 d . . . . .
O4 O 0.6252(1) 0.4883(1) 0.12177(8) 0.0333(3) Uani 1 1 d . . . . .
O5 O 0.7119(1) 0.3447(1) 0.14930(9) 0.0367(4) Uani 1 1 d . . . . .
O6 O 0.6767(1) 0.2174(1) 0.22191(8) 0.0301(3) Uani 1 1 d . . . . .
O7 O 0.5953(1) 0.34042(9) 0.36625(7) 0.0235(3) Uani 1 1 d . . . . .
O8 O 0.6186(1) 0.43749(9) 0.29494(7) 0.0268(3) Uani 1 1 d . . . . .
O9 O 0.6510(1) 0.6043(1) 0.28857(8) 0.0301(3) Uani 1 1 d . . . . .
O10 O 0.6983(2) 0.7120(1) 0.40301(9) 0.0348(4) Uani 1 1 d . . . . .
O11 O 0.4508(2) 0.1784(1) 0.15812(8) 0.0344(4) Uani 1 1 d . . . . .
O12 O 0.4713(1) 0.3351(1) 0.16683(8) 0.0288(3) Uani 1 1 d . . . . .
O13 O 0.4056(2) 0.2994(1) -0.05953(9) 0.0399(4) Uani 1 1 d . . . . .
O14 O 0.3666(2) 0.1668(1) -0.03729(9) 0.0423(4) Uani 1 1 d . . . . .
N1 N 0.6775(2) 0.5608(1) 0.39083(9) 0.0265(4) Uani 1 1 d . . . . .
N2 N 0.4281(2) 0.3126(1) 0.05848(9) 0.0291(4) Uani 1 1 d . . . . .
C1 C 0.3178(2) 0.2524(1) 0.3269(1) 0.0259(4) Uani 1 1 d . . . . .
C2 C 0.3325(2) 0.2655(1) 0.3954(1) 0.0254(4) Uani 1 1 d . . . . .
C3 C 0.2740(2) 0.2085(1) 0.4199(1) 0.0289(4) Uani 1 1 d . . . . .
H3A H 0.2829 0.2167 0.4635 0.035 Uiso 1 1 d R U . . .
C4 C 0.2022(2) 0.1391(2) 0.3783(1) 0.0317(5) Uani 1 1 d . . . . .
C5 C 0.1943(2) 0.1257(2) 0.3093(1) 0.0327(5) Uani 1 1 d . . . . .
H5A H 0.1505 0.0807 0.2816 0.039 Uiso 1 1 d R U . . .
C6 C 0.2522(2) 0.1797(2) 0.2823(1) 0.0309(5) Uani 1 1 d . . . . .
C7 C 0.1322(2) 0.0807(2) 0.4067(1) 0.0415(6) Uani 1 1 d . . . . .
C8 C 0.1756(4) 0.0868(3) 0.4752(2) 0.073(1) Uani 1 1 d . . . . .
H8A H 0.1330 0.0522 0.4899 0.110 Uiso 1 1 d R U . . .
H8B H 0.1799 0.1406 0.5048 0.110 Uiso 1 1 d R U . . .
H8C H 0.2392 0.0711 0.4712 0.110 Uiso 1 1 d R U . . .
C9 C 0.0241(3) 0.1064(4) 0.4144(4) 0.104(2) Uani 1 1 d . . . . .
H9A H 0.0284 0.1608 0.4427 0.156 Uiso 1 1 d R U . . .
H9B H -0.0168 0.0728 0.4309 0.156 Uiso 1 1 d R U . . .
H9C H -0.0032 0.1006 0.3741 0.125 Uiso 1 1 d R U . . .
C10 C 0.1231(5) -0.0125(2) 0.3598(2) 0.087(2) Uani 1 1 d . . . . .
H10A H 0.0823 -0.0450 0.3772 0.131 Uiso 1 1 d R U . . .
H10B H 0.1867 -0.0282 0.3551 0.131 Uiso 1 1 d R U . . .
H10C H 0.0952 -0.0192 0.3194 0.131 Uiso 1 1 d R U . . .
C11 C 0.4136(2) 0.3359(1) 0.4433(1) 0.0253(4) Uani 1 1 d . . . . .
H11A H 0.3871 0.3594 0.4835 0.030 Uiso 1 1 d R U . . .
H11B H 0.4306 0.3767 0.4267 0.030 Uiso 1 1 d R U . . .
C12 C 0.5935(2) 0.2944(1) 0.4092(1) 0.0237(4) Uani 1 1 d . . . . .
C13 C 0.5110(2) 0.2981(1) 0.4518(1) 0.0243(4) Uani 1 1 d . . . . .
C14 C 0.5154(2) 0.2585(1) 0.4982(1) 0.0272(4) Uani 1 1 d . . . . .
H14A H 0.4640 0.2611 0.5264 0.033 Uiso 1 1 d R U . . .
C15 C 0.5979(2) 0.2148(1) 0.5021(1) 0.0276(4) Uani 1 1 d . . . . .
C16 C 0.6759(2) 0.2096(1) 0.4564(1) 0.0278(4) Uani 1 1 d . . . . .
H16A H 0.7282 0.1807 0.4575 0.033 Uiso 1 1 d R U . . .
C17 C 0.6745(2) 0.2485(1) 0.4087(1) 0.0251(4) Uani 1 1 d . . . . .
C18 C 0.5996(2) 0.1739(2) 0.5553(1) 0.0366(5) Uani 1 1 d . . . . .
C19 C 0.4923(3) 0.1189(2) 0.5511(2) 0.0622(9) Uani 1 1 d . . . . .
H19A H 0.4815 0.0764 0.5105 0.093 Uiso 1 1 d R U . . .
H19B H 0.4419 0.1515 0.5571 0.093 Uiso 1 1 d R U . . .
H19C H 0.4916 0.0970 0.5833 0.093 Uiso 1 1 d R U . . .
C20 C 0.6157(4) 0.2462(2) 0.6254(2) 0.066(1) Uani 1 1 d . . . . .
H20A H 0.6775 0.2788 0.6287 0.098 Uiso 1 1 d R U . . .
H20B H 0.6145 0.2239 0.6573 0.098 Uiso 1 1 d R U . . .
H20C H 0.5647 0.2782 0.6310 0.098 Uiso 1 1 d R U . . .
C21 C 0.6837(3) 0.1184(2) 0.5464(2) 0.0551(8) Uani 1 1 d . . . . .
H21A H 0.7461 0.1495 0.5488 0.083 Uiso 1 1 d R U . . .
H21B H 0.6729 0.0753 0.5062 0.083 Uiso 1 1 d R U . . .
H21C H 0.6819 0.0973 0.5791 0.083 Uiso 1 1 d R U . . .
C22 C 0.7559(2) 0.2352(1) 0.3558(1) 0.0283(4) Uani 1 1 d . . . . .
H22A H 0.8183 0.2362 0.3746 0.034 Uiso 1 1 d R U . . .
H22B H 0.7612 0.2774 0.3402 0.034 Uiso 1 1 d R U . . .
C23 C 0.6813(2) 0.1424(1) 0.2349(1) 0.0317(5) Uani 1 1 d . . . . .
C24 C 0.7243(2) 0.1494(1) 0.2975(1) 0.0308(4) Uani 1 1 d . . . . .
C25 C 0.7328(2) 0.0742(2) 0.3085(1) 0.0368(5) Uani 1 1 d . . . . .
H25A H 0.7610 0.0787 0.3482 0.044 Uiso 1 1 d R U . . .
C26 C 0.6994(3) -0.0070(2) 0.2601(1) 0.0440(6) Uani 1 1 d . . . . .
C27 C 0.6555(3) -0.0111(2) 0.1986(1) 0.0469(7) Uani 1 1 d . . . . .
H27A H 0.6334 -0.0624 0.1666 0.056 Uiso 1 1 d R U . . .
C28 C 0.6449(2) 0.0618(2) 0.1852(1) 0.0386(6) Uani 1 1 d . . . . .
C29 C 0.7098(4) -0.0898(2) 0.2713(2) 0.060(1) Uani 1 1 d . . . . .
C30 C 0.7422(3) -0.0727(2) 0.3450(2) 0.0569(9) Uani 1 1 d . . . . .
H30A H 0.8038 -0.0384 0.3567 0.085 Uiso 1 1 d R U . . .
H30B H 0.7480 -0.1221 0.3493 0.085 Uiso 1 1 d R U . . .
H30C H 0.6939 -0.0475 0.3718 0.085 Uiso 1 1 d R U . . .
C31 C 0.7901(6) -0.1348(3) 0.2252(2) 0.105(2) Uani 1 1 d . . . . .
H31A H 0.8520 -0.1008 0.2352 0.158 Uiso 1 1 d R U . . .
H31B H 0.7694 -0.1468 0.1822 0.158 Uiso 1 1 d R U . . .
H31C H 0.7962 -0.1832 0.2311 0.158 Uiso 1 1 d R U . . .
C32 C 0.6031(5) -0.1487(2) 0.2539(2) 0.103(2) Uani 1 1 d . . . . .
H32A H 0.6090 -0.1968 0.2604 0.154 Uiso 1 1 d R U . . .
H32B H 0.5831 -0.1615 0.2106 0.154 Uiso 1 1 d R U . . .
H32C H 0.5554 -0.1220 0.2804 0.154 Uiso 1 1 d R U . . .
C33 C 0.5861(2) 0.0499(2) 0.1191(1) 0.0383(6) Uani 1 1 d . . . . .
H33A H 0.6075 0.0079 0.0845 0.046 Uiso 1 1 d R U . A .
H33B H 0.5976 0.0981 0.1110 0.046 Uiso 1 1 d R U . . .
C34A_a C 0.3133(5) 0.0780(4) 0.1711(4) 0.029(1) Uani 0.770(14) 1 d D . P A 1
C35A_a C 0.4146(6) 0.0929(4) 0.1521(5) 0.026(1) Uani 0.770(14) 1 d D . P A 1
C36A_a C 0.4751(5) 0.0283(4) 0.1273(3) 0.027(1) Uani 0.770(14) 1 d D . P A 1
C37A_a C 0.4282(5) -0.0562(3) 0.1144(2) 0.0309(9) Uani 0.770(14) 1 d D . P A 1
H37A_a H 0.4655 -0.0989 0.0969 0.037 Uiso 0.770(14) 1 d R U P A 1
C38A_a C 0.3241(5) -0.0747(3) 0.1286(2) 0.034(1) Uani 0.770(14) 1 d D . P A 1
C39A_a C 0.2692(5) -0.0067(3) 0.1587(2) 0.030(1) Uani 0.770(14) 1 d D . P A 1
H39A_a H 0.2041 -0.0172 0.1704 0.036 Uiso 0.770(14) 1 d R U P A 1
C40A_a C 0.2726(5) -0.1683(3) 0.1091(2) 0.043(1) Uani 0.770(14) 1 d D . P A 1
C41A_a C 0.1578(5) -0.1763(3) 0.1259(3) 0.052(1) Uani 0.770(14) 1 d D . P A 1
H41A_a H 0.1314 -0.2315 0.1139 0.078 Uiso 0.770(14) 1 d R U P A 1
H41B_a H 0.1218 -0.1530 0.1033 0.078 Uiso 0.770(14) 1 d R U P A 1
H41C_a H 0.1531 -0.1492 0.1703 0.078 Uiso 0.770(14) 1 d R U P A 1
C42A_a C 0.2752(6) -0.2151(3) 0.0320(3) 0.065(2) Uani 0.770(14) 1 d D . P A 1
H42A_a H 0.2458 -0.2696 0.0202 0.098 Uiso 0.770(14) 1 d R U P A 1
H42B_a H 0.3415 -0.2130 0.0204 0.098 Uiso 0.770(14) 1 d R U P A 1
H42C_a H 0.2398 -0.1897 0.0108 0.098 Uiso 0.770(14) 1 d R U P A 1
C43A_a C 0.3339(6) -0.2107(3) 0.1467(4) 0.077(2) Uani 0.770(14) 1 d D . P A 1
H43A_a H 0.3046 -0.2651 0.1357 0.115 Uiso 0.770(14) 1 d R U P A 1
H43B_a H 0.3325 -0.1827 0.1913 0.115 Uiso 0.770(14) 1 d R U P A 1
H43C_a H 0.4001 -0.2089 0.1349 0.115 Uiso 0.770(14) 1 d R U P A 1
C34B_b C 0.285(2) 0.0935(9) 0.171(1) 0.022(4) Uani 0.230(14) 1 d D . P A 2
C35B_b C 0.387(2) 0.105(1) 0.153(2) 0.029(5) Uani 0.230(14) 1 d D . P A 2
C36B_b C 0.444(2) 0.039(1) 0.124(1) 0.029(5) Uani 0.230(14) 1 d D . P A 2
C37B_b C 0.389(2) -0.0453(8) 0.1099(7) 0.030(3) Uani 0.230(14) 1 d D . P A 2
H37B_b H 0.4225 -0.0904 0.0928 0.036 Uiso 0.230(14) 1 d R U P A 2
C38A_b C 0.283(2) -0.0588(9) 0.1225(7) 0.037(4) Uani 0.230(14) 1 d D . P A 2
C39B_b C 0.231(2) 0.0095(9) 0.1543(7) 0.033(3) Uani 0.230(14) 1 d D . P A 2
H39B_b H 0.1640 0.0007 0.1633 0.040 Uiso 0.230(14) 1 d R U P A 2
C40B_b C 0.223(2) -0.1513(9) 0.0976(7) 0.049(4) Uani 0.230(14) 1 d D . P A 2
C41B_b C 0.109(2) -0.154(1) 0.119(1) 0.062(6) Uani 0.230(14) 1 d D . P A 2
H41D_b H 0.1096 -0.1347 0.1638 0.093 Uiso 0.230(14) 1 d R U P A 2
H41E_b H 0.0771 -0.2083 0.1015 0.093 Uiso 0.230(14) 1 d R U P A 2
H41F_b H 0.0754 -0.1220 0.1034 0.093 Uiso 0.230(14) 1 d R U P A 2
C42B_b C 0.215(2) -0.186(1) 0.0191(7) 0.082(8) Uani 0.230(14) 1 d D . P A 2
H42D_b H 0.1769 -0.1561 0.0042 0.122 Uiso 0.230(14) 1 d R U P A 2
H42E_b H 0.1855 -0.2410 0.0032 0.122 Uiso 0.230(14) 1 d R U P A 2
H42F_b H 0.2796 -0.1822 0.0046 0.122 Uiso 0.230(14) 1 d R U P A 2
C43B_b C 0.286(2) -0.201(1) 0.126(1) 0.080(7) Uani 0.230(14) 1 d D . P A 2
H43D_b H 0.2874 -0.1794 0.1712 0.121 Uiso 0.230(14) 1 d R U P A 2
H43E_b H 0.3515 -0.1973 0.1129 0.121 Uiso 0.230(14) 1 d R U P A 2
H43F_b H 0.2567 -0.2559 0.1106 0.121 Uiso 0.230(14) 1 d R U P A 2
C44 C 0.2481(2) 0.1544(2) 0.2053(1) 0.0406(6) Uani 1 1 d . . . . .
H44A H 0.2742 0.1995 0.1954 0.049 Uiso 1 1 d R U . A .
H44B H 0.1816 0.1380 0.1888 0.049 Uiso 1 1 d R U . . .
C45 C 0.3042(2) 0.3733(2) 0.2987(2) 0.0451(7) Uani 1 1 d . . . . .
H45A H 0.2450 0.3669 0.3188 0.054 Uiso 1 1 d R U . . .
H45B H 0.2875 0.3620 0.2552 0.054 Uiso 1 1 d R U . . .
C46 C 0.3580(2) 0.4657(2) 0.3316(1) 0.0325(5) Uani 1 1 d . . . . .
H46A H 0.3121 0.4973 0.3563 0.039 Uiso 1 1 d R U . . .
H46B H 0.4104 0.4677 0.3599 0.039 Uiso 1 1 d R U . . .
C47 C 0.3202(2) 0.5315(2) 0.2545(1) 0.0357(5) Uani 1 1 d . . . . .
H47A H 0.2815 0.5628 0.2860 0.043 Uiso 1 1 d R U . . .
H47B H 0.2780 0.4864 0.2255 0.043 Uiso 1 1 d R U . . .
C48 C 0.3744(2) 0.5844(2) 0.2173(1) 0.0390(5) Uani 1 1 d . . . . .
H48A H 0.3272 0.6048 0.1990 0.047 Uiso 1 1 d R U . . .
H48B H 0.4181 0.6286 0.2460 0.047 Uiso 1 1 d R U . . .
C49 C 0.4926(2) 0.5755(2) 0.1300(1) 0.0372(5) Uani 1 1 d . . . . .
H49A H 0.5356 0.6200 0.1590 0.045 Uiso 1 1 d R U . . .
H49B H 0.4513 0.5948 0.1070 0.045 Uiso 1 1 d R U . . .
C50 C 0.5545(2) 0.5128(2) 0.0824(1) 0.0359(5) Uani 1 1 d . . . . .
H50A H 0.5115 0.4668 0.0553 0.043 Uiso 1 1 d R U . . .
H50B H 0.5905 0.5367 0.0567 0.043 Uiso 1 1 d R U . . .
C51 C 0.6847(2) 0.4265(2) 0.0804(1) 0.0339(5) Uani 1 1 d . . . . .
H51A H 0.7195 0.4467 0.0521 0.041 Uiso 1 1 d R U . . .
H51B H 0.6418 0.3789 0.0557 0.041 Uiso 1 1 d R U . . .
C52 C 0.7610(2) 0.4060(2) 0.1239(1) 0.0325(5) Uani 1 1 d . . . . .
H52A H 0.8141 0.3856 0.0996 0.039 Uiso 1 1 d R U . . .
H52B H 0.7870 0.4539 0.1586 0.039 Uiso 1 1 d R U . . .
C53 C 0.7846(2) 0.3276(2) 0.1919(1) 0.0345(5) Uani 1 1 d . . . . .
H53A H 0.7792 0.3617 0.2348 0.041 Uiso 1 1 d R U . . .
H53B H 0.8496 0.3400 0.1808 0.041 Uiso 1 1 d R U . . .
C54 C 0.7665(2) 0.2358(2) 0.1865(1) 0.0369(5) Uani 1 1 d . . . . .
H54A H 0.7568 0.2015 0.1429 0.044 Uiso 1 1 d R U . . .
H54B H 0.8235 0.2245 0.2035 0.044 Uiso 1 1 d R U . . .
C55 C 0.6467(2) 0.4261(1) 0.4014(1) 0.0270(4) Uani 1 1 d . . . . .
H55A H 0.7126 0.4254 0.4137 0.032 Uiso 1 1 d R U . . .
H55B H 0.6139 0.4512 0.4387 0.032 Uiso 1 1 d R U . . .
C56 C 0.6457(2) 0.4758(1) 0.3553(1) 0.0220(4) Uani 1 1 d . . . . .
C57 C 0.8415(2) 0.6216(1) 0.3399(1) 0.0277(4) Uani 1 1 d . . . . .
C58 C 0.8914(2) 0.6754(2) 0.3000(1) 0.0316(5) Uani 1 1 d . . . . .
C59 C 1.0132(2) 0.6870(3) 0.3021(2) 0.0598(9) Uani 1 1 d . . . . .
C60 C 1.0627(3) 0.7211(2) 0.2493(2) 0.0597(9) Uani 1 1 d . . . . .
C61 C 0.4298(2) 0.1888(2) 0.0957(1) 0.0351(5) Uani 1 1 d . . . . .
H61A H 0.3645 0.1646 0.0793 0.042 Uiso 1 1 d R U . . .
H61B H 0.4738 0.1634 0.0652 0.042 Uiso 1 1 d R U . . .
C62 C 0.4435(2) 0.2840(1) 0.1090(1) 0.0258(4) Uani 1 1 d . . . . .
C63 C 0.2342(2) 0.2723(2) 0.0002(1) 0.0389(5) Uani 1 1 d . . . . .
C64 C 0.2129(2) 0.3639(2) 0.0389(2) 0.0468(6) Uani 1 1 d . . . . .
C65 C 0.0978(3) 0.3793(2) 0.0303(2) 0.0560(8) Uani 1 1 d . . . . .
C66 C 0.0704(3) 0.4631(3) 0.0797(2) 0.072(1) Uani 1 1 d . . . . .
C67 C 0.1018(2) 0.4922(2) 0.4289(2) 0.0410(6) Uani 1 1 d . . . . .
C68 C 0.0478(2) 0.4563(2) 0.3660(2) 0.0470(6) Uani 1 1 d . . . . .
H68A H 0.0326 0.4895 0.3443 0.056 Uiso 1 1 d R U . . .
C69 C 0.0173(2) 0.3668(2) 0.3366(2) 0.0544(8) Uani 1 1 d . . . . .
H69A H -0.0177 0.3435 0.2961 0.065 Uiso 1 1 d R U . . .
C70 C 0.0408(2) 0.3151(2) 0.3695(2) 0.0475(7) Uani 1 1 d . . . . .
H70A H 0.0212 0.2586 0.3506 0.057 Uiso 1 1 d R U . . .
C71 C 0.0941(2) 0.3509(2) 0.4313(2) 0.0495(7) Uani 1 1 d . . . . .
H71A H 0.1102 0.3174 0.4526 0.059 Uiso 1 1 d R U . . .
C72 C 0.1233(2) 0.4376(2) 0.4610(2) 0.0485(7) Uani 1 1 d . . . . .
H72A H 0.1568 0.4599 0.5019 0.058 Uiso 1 1 d R U . . .
C73 C 0.1365(3) 0.5875(2) 0.4625(2) 0.0625(9) Uani 1 1 d . . . . .
H73A H 0.2059 0.5991 0.4616 0.094 Uiso 1 1 d R U . . .
H73B H 0.1186 0.6056 0.5053 0.094 Uiso 1 1 d R U . . .
H73C H 0.1055 0.6143 0.4403 0.094 Uiso 1 1 d R U . . .
C74 C 0.8862(3) 0.0485(2) 0.0583(2) 0.0429(9) Uani 0.738(5) 1 d . . P . .
C75 C 0.8745(4) 0.0194(3) 0.1094(3) 0.056(1) Uani 0.738(5) 1 d . . P . .
H75A H 0.8337 -0.0304 0.1018 0.067 Uiso 0.738(5) 1 d R U P . .
C76 C 0.9241(4) 0.0653(4) 0.1741(2) 0.060(1) Uani 0.738(5) 1 d . . P . .
H76A H 0.9150 0.0451 0.2072 0.072 Uiso 0.738(5) 1 d R U P . .
C77 C 0.9868(4) 0.1411(4) 0.1853(2) 0.061(1) Uani 0.738(5) 1 d . . P . .
H77A H 1.0190 0.1711 0.2261 0.074 Uiso 0.738(5) 1 d R U P . .
C78 C 1.0010(3) 0.1722(3) 0.1333(2) 0.052(1) Uani 0.738(5) 1 d . . P . .
H78A H 1.0420 0.2219 0.1410 0.062 Uiso 0.738(5) 1 d R U P . .
C79 C 0.9516(3) 0.1264(3) 0.0703(2) 0.0435(9) Uani 0.738(5) 1 d . . P . .
H79A H 0.9613 0.1461 0.0370 0.052 Uiso 0.738(5) 1 d R U P . .
C80 C 0.8305(4) -0.0006(3) -0.0091(3) 0.060(1) Uani 0.738(5) 1 d . . P . .
H80A H 0.8771 -0.0198 -0.0398 0.090 Uiso 0.738(5) 1 d R U P . .
H80B H 0.7945 0.0335 -0.0209 0.090 Uiso 0.738(5) 1 d R U P . .
H80C H 0.7865 -0.0448 -0.0071 0.090 Uiso 0.738(5) 1 d R U P . .


_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
Na1 O12 2.321(2) .
Na1 O11 2.333(2) .
Na1 O8 2.350(2) .
Na1 O6 2.358(2) .
Na1 O7 2.367(2) .
Na1 O1 2.399(2) .
Na1 Na2 3.403(1) .
Na2 O8 2.246(2) .
Na2 O12 2.280(2) .
Na2 O4 2.299(2) .
Na2 O3 2.326(2) .
Na2 O9 2.376(2) .
Na2 O2 2.431(2) .
Na2 C49 3.050(2) .
Na2 C48 3.086(3) .
Na2 C50 3.118(2) .
S1 O10 1.432(2) .
S1 O9 1.435(2) .
S1 N1 1.575(2) .
S1 C57 1.855(2) .
S2 O13 1.433(2) .
S2 O14 1.444(2) .
S2 N2 1.554(2) .
S2 C63 1.846(3) .
F1 C57 1.343(3) .
F2 C57 1.352(3) .
F3 C58 1.331(3) .
F4 C58 1.329(3) .
F5 C59 1.317(5) .
F6 C59 1.343(5) .
F7 C60 1.306(4) .
F8 C60 1.297(5) .
F9 C60 1.307(4) .
F10 C63 1.344(3) .
F11 C63 1.351(3) .
F12 C64 1.317(3) .
F13 C64 1.354(4) .
F14 C65 1.335(4) .
F15 C65 1.337(4) .
F16 C66 1.304(5) .
F17 C66 1.342(5) .
F18 C66 1.314(5) .
O1 C1 1.403(2) .
O1 C45 1.434(3) .
O2 C46 1.423(3) .
O2 C47 1.428(3) .
O3 C48 1.409(3) .
O3 C49 1.430(3) .
O4 C51 1.416(3) .
O4 C50 1.434(3) .
O5 C52 1.418(3) .
O5 C53 1.429(3) .
O6 C23 1.408(3) .
O6 C54 1.445(3) .
O7 C12 1.403(2) .
O7 C55 1.426(2) .
O8 C56 1.227(2) .
O11 C35B_b 1.37(2) .
O11 C35A_a 1.419(7) .
O11 C61 1.431(2) .
O12 C62 1.229(3) .
N1 C56 1.357(3) .
N2 C62 1.356(3) .
C1 C2 1.397(3) .
C1 C6 1.404(3) .
C2 C3 1.397(3) .
C2 C11 1.515(3) .
C3 C4 1.393(3) .
C3 H3A 0.8899 .
C4 C5 1.397(3) .
C4 C7 1.538(3) .
C5 C6 1.390(3) .
C5 H5A 0.8901 .
C6 C44 1.528(3) .
C7 C9 1.508(5) .
C7 C10 1.512(5) .
C7 C8 1.518(4) .
C8 H8A 0.8901 .
C8 H8B 0.8900 .
C8 H8C 0.8900 .
C9 H9A 0.8899 .
C9 H9B 0.8900 .
C9 H9C 0.8900 .
C10 H10A 0.8899 .
C10 H10B 0.8899 .
C10 H10C 0.8901 .
C11 C13 1.525(3) .
C11 H11A 0.8900 .
C11 H11B 0.8900 .
C12 C17 1.383(3) .
C12 C13 1.393(3) .
C13 C14 1.389(3) .
C14 C15 1.396(3) .
C14 H14A 0.8901 .
C15 C16 1.391(3) .
C15 C18 1.531(3) .
C16 C17 1.402(3) .
C16 H16A 0.8901 .
C17 C22 1.518(3) .
C18 C21 1.498(4) .
C18 C20 1.530(4) .
C18 C19 1.540(4) .
C19 H19A 0.8899 .
C19 H19B 0.8900 .
C19 H19C 0.8900 .
C20 H20A 0.8901 .
C20 H20B 0.8900 .
C20 H20C 0.8900 .
C21 H21A 0.8901 .
C21 H21B 0.8899 .
C21 H21C 0.8901 .
C22 C24 1.521(3) .
C22 H22A 0.8901 .
C22 H22B 0.8901 .
C23 C24 1.394(3) .
C23 C28 1.397(3) .
C24 C25 1.398(3) .
C25 C26 1.386(3) .
C25 H25A 0.8900 .
C26 C27 1.395(4) .
C26 C29 1.533(4) .
C27 C28 1.391(3) .
C27 H27A 0.8900 .
C28 C33 1.523(3) .
C29 C31 1.513(6) .
C29 C30 1.526(4) .
C29 C32 1.538(7) .
C30 H30A 0.8900 .
C30 H30B 0.8901 .
C30 H30C 0.8901 .
C31 H31A 0.8901 .
C31 H31B 0.8901 .
C31 H31C 0.8900 .
C32 H32A 0.8899 .
C32 H32B 0.8900 .
C32 H32C 0.8900 .
C33 C36A_a 1.453(7) .
C33 C36B_b 1.82(2) .
C33 H33A 0.8900 .
C33 H33B 0.8901 .
C34A_a C35A_a 1.386(7) .
C34A_a C39A_a 1.395(6) .
C34A_a C44 1.588(7) .
C35A_a C36A_a 1.379(7) .
C36A_a C37A_a 1.402(5) .
C37A_a C38A_a 1.394(6) .
C37A_a H37A_a 0.8899 .
C38A_a C39A_a 1.387(6) .
C38A_a C40A_a 1.535(5) .
C39A_a H39A_a 0.8900 .
C40A_a C41A_a 1.523(7) .
C40A_a C43A_a 1.535(8) .
C40A_a C42A_a 1.536(6) .
C41A_a H41A_a 0.8900 .
C41A_a H41B_a 0.8900 .
C41A_a H41C_a 0.8900 .
C42A_a H42A_a 0.8901 .
C42A_a H42B_a 0.8900 .
C42A_a H42C_a 0.8899 .
C43A_a H43A_a 0.8901 .
C43A_a H43B_a 0.8901 .
C43A_a H43C_a 0.8900 .
C34B_b C44 1.18(2) .
C34B_b C35B_b 1.38(2) .
C34B_b C39B_b 1.41(1) .
C35B_b C36B_b 1.38(2) .
C36B_b C37B_b 1.42(1) .
C37B_b C38A_b 1.39(2) .
C37B_b H37B_b 0.8900 .
C38A_b C39B_b 1.38(2) .
C38A_b C40B_b 1.55(1) .
C39B_b H39B_b 0.8900 .
C40B_b C43B_b 1.52(2) .
C40B_b C41B_b 1.53(2) .
C40B_b C42B_b 1.55(2) .
C41B_b H41D_b 0.8900 .
C41B_b H41E_b 0.8899 .
C41B_b H41F_b 0.8899 .
C42B_b H42D_b 0.8900 .
C42B_b H42E_b 0.8900 .
C42B_b H42F_b 0.8900 .
C43B_b H43D_b 0.8901 .
C43B_b H43E_b 0.8900 .
C43B_b H43F_b 0.8900 .
C44 H44A 0.8898 .
C44 H44B 0.8900 .
C45 C46 1.519(4) .
C45 H45A 0.8900 .
C45 H45B 0.8901 .
C46 H46A 0.8899 .
C46 H46B 0.8900 .
C47 C48 1.510(3) .
C47 H47A 0.8900 .
C47 H47B 0.8900 .
C48 H48A 0.8902 .
C48 H48B 0.8900 .
C49 C50 1.496(4) .
C49 H49A 0.8901 .
C49 H49B 0.8900 .
C50 H50A 0.8900 .
C50 H50B 0.8900 .
C51 C52 1.506(3) .
C51 H51A 0.8900 .
C51 H51B 0.8900 .
C52 H52A 0.8901 .
C52 H52B 0.8899 .
C53 C54 1.503(3) .
C53 H53A 0.8899 .
C53 H53B 0.8901 .
C54 H54A 0.8899 .
C54 H54B 0.8900 .
C55 C56 1.511(3) .
C55 H55A 0.8899 .
C55 H55B 0.8900 .
C57 C58 1.545(3) .
C58 C59 1.551(4) .
C59 C60 1.545(4) .
C61 C62 1.517(3) .
C61 H61A 0.8900 .
C61 H61B 0.8901 .
C63 C64 1.529(4) .
C64 C65 1.562(4) .
C65 C66 1.512(6) .
C67 C68 1.382(4) .
C67 C72 1.391(4) .
C67 C73 1.505(4) .
C68 C69 1.406(5) .
C68 H68A 0.8899 .
C69 C70 1.370(5) .
C69 H69A 0.8902 .
C70 C71 1.359(5) .
C70 H70A 0.8900 .
C71 C72 1.365(4) .
C71 H71A 0.8901 .
C72 H72A 0.8900 .
C73 H73A 0.8899 .
C73 H73B 0.8900 .
C73 H73C 0.8901 .
C74 C75 1.351(6) .
C74 C79 1.401(5) .
C74 C80 1.482(6) .
C75 C76 1.402(7) .
C75 H75A 0.8900 .
C76 C77 1.360(8) .
C76 H76A 0.8900 .
C77 C78 1.393(7) .
C77 H77A 0.8900 .
C78 C79 1.373(6) .
C78 H78A 0.8899 .
C79 H79A 0.8900 .
C80 H80A 0.8900 .
C80 H80B 0.8899 .
C80 H80C 0.8901 .

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
O12 Na1 O11 67.13(6) . .
O12 Na1 O8 82.82(6) . .
O11 Na1 O8 148.11(6) . .
O12 Na1 O6 114.60(7) . .
O11 Na1 O6 82.10(7) . .
O8 Na1 O6 102.04(6) . .
O12 Na1 O7 146.09(7) . .
O11 Na1 O7 144.60(6) . .
O8 Na1 O7 67.23(5) . .
O6 Na1 O7 87.92(6) . .
O12 Na1 O1 89.04(6) . .
O11 Na1 O1 90.52(7) . .
O8 Na1 O1 99.76(6) . .
O6 Na1 O1 149.48(6) . .
O7 Na1 O1 81.10(6) . .
O12 Na1 Na2 41.83(4) . .
O11 Na1 Na2 108.61(5) . .
O8 Na1 Na2 41.08(4) . .
O6 Na1 Na2 116.60(5) . .
O7 Na1 Na2 106.24(5) . .
O1 Na1 Na2 93.84(5) . .
O8 Na2 O12 86.11(6) . .
O8 Na2 O4 127.64(7) . .
O12 Na2 O4 98.68(7) . .
O8 Na2 O3 157.74(7) . .
O12 Na2 O3 96.99(7) . .
O4 Na2 O3 73.84(6) . .
O8 Na2 O9 76.32(6) . .
O12 Na2 O9 162.39(7) . .
O4 Na2 O9 91.31(7) . .
O3 Na2 O9 99.71(7) . .
O8 Na2 O2 86.77(6) . .
O12 Na2 O2 88.44(6) . .
O4 Na2 O2 145.05(7) . .
O3 Na2 O2 71.34(6) . .
O9 Na2 O2 91.64(7) . .
O8 Na2 C49 163.22(8) . .
O12 Na2 C49 110.60(7) . .
O4 Na2 C49 50.38(7) . .
O3 Na2 C49 26.78(7) . .
O9 Na2 C49 86.94(7) . .
O2 Na2 C49 95.05(7) . .
O8 Na2 C48 132.71(7) . .
O12 Na2 C48 106.45(8) . .
O4 Na2 C48 96.02(7) . .
O3 Na2 C48 25.59(7) . .
O9 Na2 C48 86.72(7) . .
O2 Na2 C48 49.45(6) . .
C49 Na2 C48 45.67(7) . .
O8 Na2 C50 153.03(8) . .
O12 Na2 C50 96.85(7) . .
O4 Na2 C50 25.39(6) . .
O3 Na2 C50 48.69(7) . .
O9 Na2 C50 98.33(7) . .
O2 Na2 C50 120.02(7) . .
C49 Na2 C50 28.04(7) . .
C48 Na2 C50 72.18(7) . .
O8 Na2 Na1 43.43(4) . .
O12 Na2 Na1 42.77(4) . .
O4 Na2 Na1 123.30(6) . .
O3 Na2 Na1 134.28(6) . .
O9 Na2 Na1 119.73(5) . .
O2 Na2 Na1 84.52(5) . .
C49 Na2 Na1 153.33(6) . .
C48 Na2 Na1 128.98(6) . .
C50 Na2 Na1 134.83(6) . .
O10 S1 O9 117.5(1) . .
O10 S1 N1 109.6(1) . .
O9 S1 N1 117.69(9) . .
O10 S1 C57 104.7(1) . .
O9 S1 C57 104.4(1) . .
N1 S1 C57 100.2(1) . .
O13 S2 O14 117.0(1) . .
O13 S2 N2 109.9(1) . .
O14 S2 N2 117.8(1) . .
O13 S2 C63 105.6(1) . .
O14 S2 C63 101.3(1) . .
N2 S2 C63 102.9(1) . .
C1 O1 C45 113.2(2) . .
C1 O1 Na1 121.1(1) . .
C45 O1 Na1 124.1(1) . .
C46 O2 C47 113.2(2) . .
C46 O2 Na2 130.1(1) . .
C47 O2 Na2 110.9(1) . .
C48 O3 C49 114.1(2) . .
C48 O3 Na2 108.9(1) . .
C49 O3 Na2 106.1(2) . .
C51 O4 C50 112.1(2) . .
C51 O4 Na2 121.7(1) . .
C50 O4 Na2 111.2(1) . .
C52 O5 C53 110.7(2) . .
C23 O6 C54 110.9(2) . .
C23 O6 Na1 122.3(1) . .
C54 O6 Na1 126.8(1) . .
C12 O7 C55 109.6(1) . .
C12 O7 Na1 130.0(1) . .
C55 O7 Na1 120.3(1) . .
C56 O8 Na2 133.9(1) . .
C56 O8 Na1 122.4(1) . .
Na2 O8 Na1 95.49(6) . .
S1 O9 Na2 130.96(9) . .
C35B_b O11 C61 105(1) . .
C35A_a O11 C61 110.6(4) . .
C35B_b O11 Na1 132(1) . .
C35A_a O11 Na1 129.5(4) . .
C61 O11 Na1 119.9(1) . .
C62 O12 Na2 136.1(1) . .
C62 O12 Na1 123.1(2) . .
Na2 O12 Na1 95.40(6) . .
C56 N1 S1 122.1(2) . .
C62 N2 S2 126.6(2) . .
C2 C1 O1 119.1(2) . .
C2 C1 C6 120.8(2) . .
O1 C1 C6 120.2(2) . .
C3 C2 C1 118.6(2) . .
C3 C2 C11 118.7(2) . .
C1 C2 C11 122.7(2) . .
C4 C3 C2 122.3(2) . .
C4 C3 H3A 118.9 . .
C2 C3 H3A 118.8 . .
C3 C4 C5 117.2(2) . .
C3 C4 C7 121.8(2) . .
C5 C4 C7 121.0(2) . .
C6 C5 C4 122.7(2) . .
C6 C5 H5A 118.7 . .
C4 C5 H5A 118.6 . .
C5 C6 C1 118.2(2) . .
C5 C6 C44 119.0(2) . .
C1 C6 C44 122.7(2) . .
C9 C7 C10 108.8(4) . .
C9 C7 C8 108.8(4) . .
C10 C7 C8 106.7(3) . .
C9 C7 C4 109.0(2) . .
C10 C7 C4 111.2(3) . .
C8 C7 C4 112.2(2) . .
C7 C8 H8A 109.4 . .
C7 C8 H8B 109.4 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.6 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.6 . .
C7 C9 H9B 109.4 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.4 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.6 . .
C7 C10 H10B 109.3 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C2 C11 C13 109.3(2) . .
C2 C11 H11A 109.8 . .
C13 C11 H11A 109.8 . .
C2 C11 H11B 109.8 . .
C13 C11 H11B 109.8 . .
H11A C11 H11B 108.3 . .
C17 C12 C13 122.5(2) . .
C17 C12 O7 118.9(2) . .
C13 C12 O7 118.6(2) . .
C14 C13 C12 117.8(2) . .
C14 C13 C11 120.4(2) . .
C12 C13 C11 121.5(2) . .
C13 C14 C15 122.1(2) . .
C13 C14 H14A 119.0 . .
C15 C14 H14A 118.9 . .
C16 C15 C14 117.9(2) . .
C16 C15 C18 122.3(2) . .
C14 C15 C18 119.8(2) . .
C15 C16 C17 121.9(2) . .
C15 C16 H16A 119.1 . .
C17 C16 H16A 119.1 . .
C12 C17 C16 117.7(2) . .
C12 C17 C22 121.9(2) . .
C16 C17 C22 120.3(2) . .
C21 C18 C20 109.7(3) . .
C21 C18 C15 113.3(2) . .
C20 C18 C15 107.9(2) . .
C21 C18 C19 108.7(3) . .
C20 C18 C19 108.2(3) . .
C15 C18 C19 108.9(2) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.4 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.4 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18 C21 H21A 109.4 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C17 C22 C24 109.9(2) . .
C17 C22 H22A 109.7 . .
C24 C22 H22A 109.7 . .
C17 C22 H22B 109.7 . .
C24 C22 H22B 109.7 . .
H22A C22 H22B 108.2 . .
C24 C23 C28 120.4(2) . .
C24 C23 O6 119.2(2) . .
C28 C23 O6 120.4(2) . .
C23 C24 C25 118.6(2) . .
C23 C24 C22 122.8(2) . .
C25 C24 C22 118.5(2) . .
C26 C25 C24 122.9(2) . .
C26 C25 H25A 118.5 . .
C24 C25 H25A 118.6 . .
C25 C26 C27 116.7(2) . .
C25 C26 C29 123.3(2) . .
C27 C26 C29 120.0(2) . .
C28 C27 C26 122.7(2) . .
C28 C27 H27A 118.7 . .
C26 C27 H27A 118.6 . .
C27 C28 C23 118.7(2) . .
C27 C28 C33 118.1(2) . .
C23 C28 C33 123.0(2) . .
C31 C29 C30 109.7(3) . .
C31 C29 C26 108.8(3) . .
C30 C29 C26 112.2(2) . .
C31 C29 C32 109.4(4) . .
C30 C29 C32 107.4(3) . .
C26 C29 C32 109.4(3) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.4 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.6 . .
C29 C31 H31B 109.4 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.4 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C32 H32A 109.4 . .
C29 C32 H32B 109.4 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.6 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C36A_a C33 C28 106.9(3) . .
C28 C33 C36B_b 113.2(7) . .
C36A_a C33 H33A 110.2 . .
C28 C33 H33A 110.4 . .
C36B_b C33 H33A 113.7 . .
C36A_a C33 H33B 110.4 . .
C28 C33 H33B 110.2 . .
C36B_b C33 H33B 100.1 . .
H33A C33 H33B 108.6 . .
C35A_a C34A_a C39A_a 118.0(5) . .
C35A_a C34A_a C44 121.4(5) . .
C39A_a C34A_a C44 120.6(5) . .
C36A_a C35A_a C34A_a 122.1(5) . .
C36A_a C35A_a O11 122.2(6) . .
C34A_a C35A_a O11 115.7(6) . .
C35A_a C36A_a C37A_a 118.3(5) . .
C35A_a C36A_a C33 119.5(4) . .
C37A_a C36A_a C33 122.1(5) . .
C38A_a C37A_a C36A_a 121.2(5) . .
C38A_a C37A_a H37A_a 119.4 . .
C36A_a C37A_a H37A_a 119.3 . .
C39A_a C38A_a C37A_a 118.2(3) . .
C39A_a C38A_a C40A_a 121.8(4) . .
C37A_a C38A_a C40A_a 119.9(4) . .
C38A_a C39A_a C34A_a 121.8(4) . .
C38A_a C39A_a H39A_a 119.2 . .
C34A_a C39A_a H39A_a 119.0 . .
C41A_a C40A_a C43A_a 109.4(4) . .
C41A_a C40A_a C38A_a 112.7(4) . .
C43A_a C40A_a C38A_a 108.8(4) . .
C41A_a C40A_a C42A_a 106.9(4) . .
C43A_a C40A_a C42A_a 110.2(5) . .
C38A_a C40A_a C42A_a 108.8(4) . .
C40A_a C41A_a H41A_a 109.4 . .
C40A_a C41A_a H41B_a 109.5 . .
H41A_a C41A_a H41B_a 109.5 . .
C40A_a C41A_a H41C_a 109.5 . .
H41A_a C41A_a H41C_a 109.5 . .
H41B_a C41A_a H41C_a 109.5 . .
C40A_a C42A_a H42A_a 109.5 . .
C40A_a C42A_a H42B_a 109.5 . .
H42A_a C42A_a H42B_a 109.5 . .
C40A_a C42A_a H42C_a 109.4 . .
H42A_a C42A_a H42C_a 109.5 . .
H42B_a C42A_a H42C_a 109.5 . .
C40A_a C43A_a H43A_a 109.5 . .
C40A_a C43A_a H43B_a 109.4 . .
H43A_a C43A_a H43B_a 109.5 . .
C40A_a C43A_a H43C_a 109.4 . .
H43A_a C43A_a H43C_a 109.5 . .
H43B_a C43A_a H43C_a 109.5 . .
C44 C34B_b C35B_b 119(1) . .
C44 C34B_b C39B_b 122(1) . .
C35B_b C34B_b C39B_b 119(1) . .
O11 C35B_b C36B_b 106(1) . .
O11 C35B_b C34B_b 130(2) . .
C36B_b C35B_b C34B_b 124(2) . .
C35B_b C36B_b C37B_b 115(2) . .
C35B_b C36B_b C33 126(1) . .
C37B_b C36B_b C33 118(1) . .
C38A_b C37B_b C36B_b 122(1) . .
C38A_b C37B_b H37B_b 119.0 . .
C36B_b C37B_b H37B_b 119.5 . .
C39B_b C38A_b C37B_b 121(1) . .
C39B_b C38A_b C40B_b 120(1) . .
C37B_b C38A_b C40B_b 120(1) . .
C38A_b C39B_b C34B_b 119(1) . .
C38A_b C39B_b H39B_b 120.5 . .
C34B_b C39B_b H39B_b 120.4 . .
C43B_b C40B_b C41B_b 112(1) . .
C43B_b C40B_b C38A_b 106(1) . .
C41B_b C40B_b C38A_b 113(1) . .
C43B_b C40B_b C42B_b 113(2) . .
C41B_b C40B_b C42B_b 106(1) . .
C38A_b C40B_b C42B_b 107(1) . .
C40B_b C41B_b H41D_b 109.1 . .
C40B_b C41B_b H41E_b 109.1 . .
H41D_b C41B_b H41E_b 109.5 . .
C40B_b C41B_b H41F_b 110.2 . .
H41D_b C41B_b H41F_b 109.5 . .
H41E_b C41B_b H41F_b 109.5 . .
C40B_b C42B_b H42D_b 110.3 . .
C40B_b C42B_b H42E_b 109.2 . .
H42D_b C42B_b H42E_b 109.5 . .
C40B_b C42B_b H42F_b 108.9 . .
H42D_b C42B_b H42F_b 109.5 . .
H42E_b C42B_b H42F_b 109.5 . .
C40B_b C43B_b H43D_b 109.7 . .
C40B_b C43B_b H43E_b 109.5 . .
H43D_b C43B_b H43E_b 109.5 . .
C40B_b C43B_b H43F_b 109.2 . .
H43D_b C43B_b H43F_b 109.5 . .
H43E_b C43B_b H43F_b 109.5 . .
C34B_b C44 C6 119(1) . .
C6 C44 C34A_a 110.4(3) . .
C34B_b C44 H44A 109.8 . .
C6 C44 H44A 109.7 . .
C34A_a C44 H44A 109.7 . .
C34B_b C44 H44B 99.7 . .
C6 C44 H44B 109.4 . .
C34A_a C44 H44B 109.4 . .
H44A C44 H44B 108.2 . .
O1 C45 C46 112.4(2) . .
O1 C45 H45A 109.2 . .
C46 C45 H45A 109.2 . .
O1 C45 H45B 109.1 . .
C46 C45 H45B 109.0 . .
H45A C45 H45B 107.9 . .
O2 C46 C45 114.9(2) . .
O2 C46 H46A 108.5 . .
C45 C46 H46A 108.6 . .
O2 C46 H46B 108.6 . .
C45 C46 H46B 108.5 . .
H46A C46 H46B 107.6 . .
O2 C47 C48 108.3(2) . .
O2 C47 H47A 110.0 . .
C48 C47 H47A 110.1 . .
O2 C47 H47B 110.0 . .
C48 C47 H47B 109.9 . .
H47A C47 H47B 108.4 . .
O3 C48 C47 108.3(2) . .
O3 C48 Na2 45.5(1) . .
C47 C48 Na2 81.5(1) . .
O3 C48 H48A 110.1 . .
C47 C48 H48A 110.2 . .
Na2 C48 H48A 155.5 . .
O3 C48 H48B 110.0 . .
C47 C48 H48B 109.9 . .
Na2 C48 H48B 86.3 . .
H48A C48 H48B 108.4 . .
O3 C49 C50 107.3(2) . .
O3 C49 Na2 47.1(1) . .
C50 C49 Na2 78.5(1) . .
O3 C49 H49A 110.2 . .
C50 C49 H49A 110.2 . .
Na2 C49 H49A 86.9 . .
O3 C49 H49B 110.2 . .
C50 C49 H49B 110.3 . .
Na2 C49 H49B 157.0 . .
H49A C49 H49B 108.5 . .
O4 C50 C49 108.3(2) . .
O4 C50 Na2 43.4(1) . .
C49 C50 Na2 73.4(1) . .
O4 C50 H50A 110.0 . .
C49 C50 H50A 110.0 . .
Na2 C50 H50A 99.2 . .
O4 C50 H50B 110.0 . .
C49 C50 H50B 110.1 . .
Na2 C50 H50B 148.1 . .
H50A C50 H50B 108.4 . .
O4 C51 C52 110.0(2) . .
O4 C51 H51A 109.7 . .
C52 C51 H51A 109.7 . .
O4 C51 H51B 109.6 . .
C52 C51 H51B 109.5 . .
H51A C51 H51B 108.2 . .
O5 C52 C51 111.3(2) . .
O5 C52 H52A 109.4 . .
C51 C52 H52A 109.4 . .
O5 C52 H52B 109.3 . .
C51 C52 H52B 109.3 . .
H52A C52 H52B 108.0 . .
O5 C53 C54 112.9(2) . .
O5 C53 H53A 109.0 . .
C54 C53 H53A 108.9 . .
O5 C53 H53B 109.0 . .
C54 C53 H53B 109.1 . .
H53A C53 H53B 107.8 . .
O6 C54 C53 112.5(2) . .
O6 C54 H54A 109.1 . .
C53 C54 H54A 109.0 . .
O6 C54 H54B 109.1 . .
C53 C54 H54B 109.1 . .
H54A C54 H54B 107.9 . .
O7 C55 C56 109.2(2) . .
O7 C55 H55A 109.8 . .
C56 C55 H55A 109.8 . .
O7 C55 H55B 109.9 . .
C56 C55 H55B 109.9 . .
H55A C55 H55B 108.3 . .
O8 C56 N1 129.9(2) . .
O8 C56 C55 119.6(2) . .
N1 C56 C55 110.5(2) . .
F1 C57 F2 108.1(2) . .
F1 C57 C58 108.4(2) . .
F2 C57 C58 108.2(2) . .
F1 C57 S1 108.8(2) . .
F2 C57 S1 107.8(1) . .
C58 C57 S1 115.3(2) . .
F4 C58 F3 108.1(2) . .
F4 C58 C57 109.1(2) . .
F3 C58 C57 109.3(2) . .
F4 C58 C59 108.6(2) . .
F3 C58 C59 107.2(2) . .
C57 C58 C59 114.4(2) . .
F5 C59 F6 108.9(3) . .
F5 C59 C60 107.3(3) . .
F6 C59 C60 107.1(3) . .
F5 C59 C58 110.3(3) . .
F6 C59 C58 108.3(3) . .
C60 C59 C58 114.8(3) . .
F8 C60 F7 107.0(3) . .
F8 C60 F9 109.0(4) . .
F7 C60 F9 108.8(3) . .
F8 C60 C59 112.3(3) . .
F7 C60 C59 110.3(3) . .
F9 C60 C59 109.5(3) . .
O11 C61 C62 108.7(2) . .
O11 C61 H61A 109.9 . .
C62 C61 H61A 109.9 . .
O11 C61 H61B 110.0 . .
C62 C61 H61B 109.9 . .
H61A C61 H61B 108.3 . .
O12 C62 N2 120.3(2) . .
O12 C62 C61 118.3(2) . .
N2 C62 C61 121.4(2) . .
F10 C63 F11 106.1(2) . .
F10 C63 C64 108.9(2) . .
F11 C63 C64 108.1(2) . .
F10 C63 S2 108.8(2) . .
F11 C63 S2 108.5(2) . .
C64 C63 S2 116.1(2) . .
F12 C64 F13 106.2(3) . .
F12 C64 C63 112.0(2) . .
F13 C64 C63 107.0(3) . .
F12 C64 C65 109.2(3) . .
F13 C64 C65 106.6(2) . .
C63 C64 C65 115.3(3) . .
F14 C65 F15 108.8(3) . .
F14 C65 C66 106.1(3) . .
F15 C65 C66 108.2(3) . .
F14 C65 C64 108.4(3) . .
F15 C65 C64 109.9(3) . .
C66 C65 C64 115.3(3) . .
F16 C66 F18 107.1(4) . .
F16 C66 F17 104.9(3) . .
F18 C66 F17 109.6(4) . .
F16 C66 C65 113.0(4) . .
F18 C66 C65 112.1(3) . .
F17 C66 C65 109.9(4) . .
C68 C67 C72 118.1(3) . .
C68 C67 C73 121.5(3) . .
C72 C67 C73 120.4(3) . .
C67 C68 C69 119.5(3) . .
C67 C68 H68A 120.2 . .
C69 C68 H68A 120.3 . .
C70 C69 C68 120.7(3) . .
C70 C69 H69A 119.6 . .
C68 C69 H69A 119.7 . .
C71 C70 C69 119.5(3) . .
C71 C70 H70A 120.3 . .
C69 C70 H70A 120.2 . .
C70 C71 C72 120.6(3) . .
C70 C71 H71A 119.7 . .
C72 C71 H71A 119.7 . .
C71 C72 C67 121.6(3) . .
C71 C72 H72A 119.3 . .
C67 C72 H72A 119.1 . .
C67 C73 H73A 109.5 . .
C67 C73 H73B 109.4 . .
H73A C73 H73B 109.5 . .
C67 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C75 C74 C79 118.7(4) . .
C75 C74 C80 120.9(4) . .
C79 C74 C80 120.5(4) . .
C74 C75 C76 122.2(5) . .
C74 C75 H75A 118.9 . .
C76 C75 H75A 118.9 . .
C77 C76 C75 118.5(4) . .
C77 C76 H76A 120.7 . .
C75 C76 H76A 120.8 . .
C76 C77 C78 120.4(4) . .
C76 C77 H77A 119.8 . .
C78 C77 H77A 119.8 . .
C79 C78 C77 120.2(4) . .
C79 C78 H78A 119.9 . .
C77 C78 H78A 119.9 . .
C78 C79 C74 120.0(4) . .
C78 C79 H79A 120.1 . .
C74 C79 H79A 120.0 . .
C74 C80 H80A 109.4 . .
C74 C80 H80B 109.4 . .
H80A C80 H80B 109.5 . .
C74 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C47 H47B F13 0.89 2.52 3.311(3) 149.0 .
C50 H50B F12 0.89 2.64 3.517(3) 167.2 2_665
C53 H53A O8 0.89 2.67 3.313(3) 130.3 .
_refine_diff_density_max         1.306
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.083

_shelxl_version_number           2014-1

####################################################################### 
# 
# 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_PW152
_database_code_depnum_ccdc_archive 'CCDC 1950767'
loop_
_audit_author_name
_audit_author_address
'Martin Koeckerling'
;Universitaet Rostock
Germany
;
_audit_update_record             
;
2019-09-02 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_audit_creation_date             september-2-2019
_audit_creation_method           'ciftab-2016 (M. Köckerling, 2016)'

_chemical_name_systematic        
'Di-natrium@5,11,17,23-tetrakis(tert-butyl)-25,27-bis[N,N-(pentafluoro-ethanesulfonamide)carbamoyl]-calix[4]arene-crown-6methanol solvens'

_chemical_formula_moiety         'C65.64 H90.57 F10 N2 Na2 O17.64 S2'
_chemical_formula_sum            'C65.64 H90.57 F10 N2 Na2 O17.64 S2'

_chemical_formula_weight         1489.98


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 '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'
N N 0.0066 0.0034 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0114 0.0062 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0371 0.0257 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1265 0.1256 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0180 0.0106 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'


_cell_length_a                   22.020(1)
_cell_length_b                   15.4163(7)
_cell_length_c                   21.954(1)
_cell_angle_alpha                90
_cell_angle_beta                 106.076(2)
_cell_angle_gamma                90
_cell_volume                     7161.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9408
_cell_measurement_theta_min      2.384
_cell_measurement_theta_max      33.1555

_exptl_crystal_description       'irregulr prism'
_exptl_crystal_colour            colourless
_exptl_crystal_density_method    none
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_F_000             3134
_exptl_transmission_factor_min   0.60740
_exptl_transmission_factor_max   0.74650
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.178
_shelx_estimated_absorpt_T_min   0.918
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker-Nonius SADABS'

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            311011
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.319
_diffrn_reflns_theta_max         29.130
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             19123
_reflns_number_gt                15964
_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0677P)²+6.6645P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19123
_refine_ls_number_parameters     1052
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1543
_refine_ls_wR_factor_gt          0.1416
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_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
Na1 Na 0.22618(3) 0.47966(4) 0.49889(3) 0.0199(1) Uani 1 1 d . . . . .
Na2 Na 0.24096(4) 0.26963(4) 0.53359(4) 0.0269(2) Uani 1 1 d . . . . .
S1 S 0.12038(2) 0.23267(3) 0.60253(2) 0.02085(9) Uani 1 1 d . . . . .
F1 F 0.16660(7) 0.26296(8) 0.72411(6) 0.0424(3) Uani 1 1 d . . . . .
F2 F 0.23652(6) 0.25168(9) 0.67151(6) 0.0395(3) Uani 1 1 d . . . . .
F3 F 0.20080(9) 0.07334(9) 0.65486(8) 0.0530(4) Uani 1 1 d . . . . .
F4 F 0.14765(9) 0.09498(9) 0.72184(8) 0.0568(4) Uani 1 1 d . . . . .
F5 F 0.2472(1) 0.1194(1) 0.74847(9) 0.0739(6) Uani 1 1 d . . . . .
O1 O 0.14980(5) 0.52462(7) 0.40504(5) 0.0181(2) Uani 1 1 d . . . . .
O2 O 0.15494(7) 0.33433(9) 0.42283(6) 0.0302(3) Uani 1 1 d . . . . .
O3 O 0.23133(6) 0.18199(8) 0.44560(7) 0.0277(3) Uani 1 1 d . . . . .
O4 O 0.29961(7) 0.14697(9) 0.57072(7) 0.0304(3) Uani 1 1 d . . . . .
O5 O 0.33941(6) 0.31544(8) 0.62377(7) 0.0277(3) Uani 1 1 d . . . . .
O6 O 0.30053(5) 0.52702(7) 0.59329(5) 0.0191(2) Uani 1 1 d . . . . .
O7 O 0.15061(5) 0.53846(7) 0.55074(5) 0.0182(2) Uani 1 1 d . . . . .
O8 O 0.18836(6) 0.37938(8) 0.56212(6) 0.0214(2) Uani 1 1 d . . . . .
O9 O 0.06739(7) 0.18607(9) 0.61122(7) 0.0315(3) Uani 1 1 d . . . . .
O10 O 0.14853(6) 0.20292(8) 0.55475(6) 0.0263(3) Uani 1 1 d . . . . .
O11 O 0.30219(5) 0.52150(7) 0.44678(6) 0.0197(2) Uani 1 1 d . . . . .
O12 O 0.29194(7) 0.36755(8) 0.48654(7) 0.0302(3) Uani 1 1 d . . . . .
N1 N 0.10558(7) 0.33309(9) 0.60178(7) 0.0220(3) Uani 1 1 d . . . . .
N2 N 0.36618(8) 0.3010(1) 0.4515(1) 0.0336(4) Uani 1 1 d . . . . .
C1 C 0.13790(7) 0.6104(1) 0.38400(7) 0.0173(3) Uani 1 1 d . . . . .
C2 C 0.09161(7) 0.6576(1) 0.40201(7) 0.0177(3) Uani 1 1 d . . . . .
C3 C 0.07724(8) 0.7411(1) 0.37783(8) 0.0200(3) Uani 1 1 d . . . . .
H3A H 0.0452 0.7730 0.3894 0.024 Uiso 1 1 calc R U . . .
C4 C 0.10829(8) 0.7793(1) 0.33728(8) 0.0198(3) Uani 1 1 d . . . . .
C5 C 0.15604(8) 0.7313(1) 0.32283(8) 0.0202(3) Uani 1 1 d . . . . .
H5A H 0.1785 0.7566 0.2960 0.024 Uiso 1 1 calc R U . . .
C6 C 0.17243(7) 0.6476(1) 0.34600(7) 0.0179(3) Uani 1 1 d . . . . .
C7 C 0.09065(9) 0.8703(1) 0.31064(9) 0.0269(4) Uani 1 1 d . . . . .
C8A_a C 0.0968(3) 0.9325(2) 0.3697(2) 0.048(1) Uani 0.638(6) 1 d . . P A 1
H8A_a H 0.1227 0.9043 0.4081 0.072 Uiso 0.638(6) 1 d R U P A 1
H8B_a H 0.0546 0.9444 0.3746 0.072 Uiso 0.638(6) 1 d R U P A 1
H8C_a H 0.1167 0.9871 0.3629 0.072 Uiso 0.638(6) 1 d R U P A 1
C9A_a C 0.0220(2) 0.8710(3) 0.2716(2) 0.050(1) Uani 0.638(6) 1 d . . P A 1
H9A_a H -0.0052 0.8802 0.2996 0.076 Uiso 0.638(6) 1 d R U P A 1
H9B_a H 0.0116 0.8153 0.2497 0.076 Uiso 0.638(6) 1 d R U P A 1
H9C_a H 0.0154 0.9180 0.2403 0.076 Uiso 0.638(6) 1 d R U P A 1
C10A_a C 0.1325(2) 0.9046(2) 0.2742(2) 0.038(1) Uani 0.638(6) 1 d . . P A 1
H10A_a H 0.1709 0.9283 0.3035 0.058 Uiso 0.638(6) 1 d R U P A 1
H10B_a H 0.1105 0.9506 0.2457 0.058 Uiso 0.638(6) 1 d R U P A 1
H10C_a H 0.1439 0.8578 0.2493 0.058 Uiso 0.638(6) 1 d R U P A 1
C8B_b C 0.0458(6) 0.9160(5) 0.3347(6) 0.071(4) Uani 0.362(6) 1 d . . P A 2
H8D_b H 0.0630 0.9237 0.3805 0.107 Uiso 0.362(6) 1 d R U P A 2
H8E_b H 0.0064 0.8827 0.3259 0.107 Uiso 0.362(6) 1 d R U P A 2
H8F_b H 0.0373 0.9729 0.3142 0.107 Uiso 0.362(6) 1 d R U P A 2
C9B_b C 0.0601(5) 0.8580(4) 0.2345(3) 0.057(3) Uani 0.362(6) 1 d . . P A 2
H9D_b H 0.0726 0.8014 0.2214 0.086 Uiso 0.362(6) 1 d R U P A 2
H9E_b H 0.0756 0.9041 0.2119 0.086 Uiso 0.362(6) 1 d R U P A 2
H9F_b H 0.0140 0.8611 0.2243 0.086 Uiso 0.362(6) 1 d R U P A 2
C10B_b C 0.1497(4) 0.9236(5) 0.3145(6) 0.057(3) Uani 0.362(6) 1 d . . P A 2
H10D_b H 0.1806 0.9137 0.3556 0.086 Uiso 0.362(6) 1 d R U P A 2
H10E_b H 0.1386 0.9853 0.3100 0.086 Uiso 0.362(6) 1 d R U P A 2
H10F_b H 0.1680 0.9062 0.2804 0.086 Uiso 0.362(6) 1 d R U P A 2
C11 C 0.22980(7) 0.6046(1) 0.33330(7) 0.0189(3) Uani 1 1 d . . . . .
H11A H 0.2291 0.6134 0.2884 0.023 Uiso 1 1 calc R U . . .
H11B H 0.2289 0.5415 0.3412 0.023 Uiso 1 1 calc R U . . .
C12 C 0.32032(7) 0.6049(1) 0.43401(8) 0.0179(3) Uani 1 1 d . . . . .
C13 C 0.28962(7) 0.6441(1) 0.37657(7) 0.0178(3) Uani 1 1 d . . . . .
C14 C 0.31256(8) 0.7242(1) 0.36264(8) 0.0191(3) Uani 1 1 d . . . . .
H14A H 0.2927 0.7513 0.3233 0.023 Uiso 1 1 calc R U . . .
C15 C 0.36364(8) 0.7656(1) 0.40467(8) 0.0195(3) Uani 1 1 d . . . . .
C16 C 0.39027(8) 0.7257(1) 0.46312(8) 0.0202(3) Uani 1 1 d . . . . .
H16A H 0.4240 0.7539 0.4930 0.024 Uiso 1 1 calc R U . . .
C17 C 0.36920(7) 0.6461(1) 0.47905(8) 0.0184(3) Uani 1 1 d . . . . .
C18 C 0.39154(9) 0.8516(1) 0.38989(8) 0.0246(3) Uani 1 1 d . . . . .
C19 C 0.3917(2) 0.9181(1) 0.4414(1) 0.0471(6) Uani 1 1 d . . . . .
H19A H 0.3482 0.9287 0.4428 0.071 Uiso 1 1 calc R U . . .
H19B H 0.4103 0.9725 0.4320 0.071 Uiso 1 1 calc R U . . .
H19C H 0.4167 0.8959 0.4825 0.071 Uiso 1 1 calc R U . . .
C20 C 0.3547(1) 0.8889(1) 0.3259(1) 0.0358(4) Uani 1 1 d . . . . .
H20A H 0.3108 0.8993 0.3259 0.054 Uiso 1 1 calc R U . . .
H20B H 0.3556 0.8476 0.2922 0.054 Uiso 1 1 calc R U . . .
H20C H 0.3741 0.9437 0.3185 0.054 Uiso 1 1 calc R U . . .
C21 C 0.4601(1) 0.8359(2) 0.3885(1) 0.0403(5) Uani 1 1 d . . . . .
H21A H 0.4784 0.8905 0.3791 0.060 Uiso 1 1 calc R U . . .
H21B H 0.4607 0.7931 0.3557 0.060 Uiso 1 1 calc R U . . .
H21C H 0.4849 0.8142 0.4299 0.060 Uiso 1 1 calc R U . . .
C22 C 0.39639(8) 0.6085(1) 0.54485(8) 0.0200(3) Uani 1 1 d . . . . .
H22A H 0.3886 0.5452 0.5439 0.024 Uiso 1 1 calc R U . . .
H22B H 0.4426 0.6181 0.5588 0.024 Uiso 1 1 calc R U . . .
C23 C 0.31716(7) 0.6127(1) 0.61080(7) 0.0180(3) Uani 1 1 d . . . . .
C24 C 0.36584(8) 0.6514(1) 0.59115(7) 0.0190(3) Uani 1 1 d . . . . .
C25 C 0.38497(8) 0.7349(1) 0.61299(8) 0.0232(3) Uani 1 1 d . . . . .
H25A H 0.4186 0.7613 0.6005 0.028 Uiso 1 1 calc R U . . .
C26 C 0.35666(9) 0.7811(1) 0.65230(8) 0.0236(3) Uani 1 1 d . . . . .
C27 C 0.30596(8) 0.7418(1) 0.66773(8) 0.0219(3) Uani 1 1 d . . . . .
H27A H 0.2850 0.7728 0.6934 0.026 Uiso 1 1 calc R U . . .
C28 C 0.28470(8) 0.6588(1) 0.64702(7) 0.0190(3) Uani 1 1 d . . . . .
C29 C 0.3813(1) 0.8700(1) 0.6795(1) 0.0340(4) Uani 1 1 d . . . . .
C30 C 0.4274(2) 0.8553(2) 0.7444(1) 0.091(2) Uani 1 1 d . . . . .
H30A H 0.4439 0.9112 0.7630 0.137 Uiso 1 1 calc R U . . .
H30B H 0.4624 0.8188 0.7401 0.137 Uiso 1 1 calc R U . . .
H30C H 0.4055 0.8263 0.7720 0.137 Uiso 1 1 calc R U . . .
C31 C 0.4159(1) 0.9168(1) 0.6382(1) 0.0400(5) Uani 1 1 d . . . . .
H31A H 0.4309 0.9731 0.6572 0.060 Uiso 1 1 calc R U . . .
H31B H 0.3871 0.9256 0.5958 0.060 Uiso 1 1 calc R U . . .
H31C H 0.4521 0.8818 0.6350 0.060 Uiso 1 1 calc R U . . .
C32 C 0.3269(2) 0.9287(2) 0.6837(3) 0.102(2) Uani 1 1 d . . . . .
H32A H 0.3436 0.9851 0.7012 0.153 Uiso 1 1 calc R U . . .
H32B H 0.3040 0.9019 0.7112 0.153 Uiso 1 1 calc R U . . .
H32C H 0.2980 0.9369 0.6412 0.153 Uiso 1 1 calc R U . . .
C33 C 0.22531(8) 0.6255(1) 0.66117(8) 0.0200(3) Uani 1 1 d . . . . .
H33A H 0.2264 0.6401 0.7054 0.024 Uiso 1 1 calc R U . . .
H33B H 0.2232 0.5616 0.6567 0.024 Uiso 1 1 calc R U . . .
C34 C 0.13509(7) 0.6245(1) 0.55994(7) 0.0170(3) Uani 1 1 d . . . . .
C35 C 0.16713(8) 0.6659(1) 0.61594(7) 0.0185(3) Uani 1 1 d . . . . .
C36 C 0.14562(8) 0.7477(1) 0.62775(8) 0.0211(3) Uani 1 1 d . . . . .
H36A H 0.1665 0.7768 0.6659 0.025 Uiso 1 1 calc R U . . .
C37 C 0.09442(8) 0.7880(1) 0.58528(8) 0.0204(3) Uani 1 1 d . . . . .
C38 C 0.06704(8) 0.7464(1) 0.52781(8) 0.0195(3) Uani 1 1 d . . . . .
H38A H 0.0339 0.7746 0.4972 0.023 Uiso 1 1 calc R U . . .
C39 C 0.08668(7) 0.6647(1) 0.51394(7) 0.0172(3) Uani 1 1 d . . . . .
C40 C 0.06795(9) 0.8753(1) 0.59887(9) 0.0275(4) Uani 1 1 d . . . . .
C41 C 0.0798(2) 0.9436(1) 0.5533(1) 0.0479(6) Uani 1 1 d . . . . .
H41A H 0.1254 0.9496 0.5593 0.072 Uiso 1 1 calc R U . . .
H41B H 0.0624 0.9993 0.5619 0.072 Uiso 1 1 calc R U . . .
H41C H 0.0593 0.9258 0.5096 0.072 Uiso 1 1 calc R U . . .
C42 C 0.0975(1) 0.9053(1) 0.6668(1) 0.0355(4) Uani 1 1 d . . . . .
H42A H 0.1432 0.9122 0.6741 0.053 Uiso 1 1 calc R U . . .
H42B H 0.0893 0.8621 0.6963 0.053 Uiso 1 1 calc R U . . .
H42C H 0.0789 0.9610 0.6737 0.053 Uiso 1 1 calc R U . . .
C43 C -0.0036(1) 0.8657(2) 0.5898(1) 0.0491(6) Uani 1 1 d . . . . .
H43A H -0.0211 0.9213 0.5984 0.074 Uiso 1 1 calc R U . . .
H43B H -0.0111 0.8217 0.6191 0.074 Uiso 1 1 calc R U . . .
H43C H -0.0243 0.8479 0.5461 0.074 Uiso 1 1 calc R U . . .
C44 C 0.05848(7) 0.6235(1) 0.44951(7) 0.0183(3) Uani 1 1 d . . . . .
H44A H 0.0128 0.6371 0.4346 0.022 Uiso 1 1 calc R U . . .
H44B H 0.0632 0.5597 0.4530 0.022 Uiso 1 1 calc R U . . .
C45 C 0.10472(8) 0.4651(1) 0.36614(8) 0.0220(3) Uani 1 1 d . . . . .
H45A H 0.1186 0.4483 0.3286 0.026 Uiso 1 1 calc R U . . .
H45B H 0.0629 0.4936 0.3512 0.026 Uiso 1 1 calc R U . . .
C46 C 0.09928(8) 0.3848(1) 0.40429(9) 0.0244(3) Uani 1 1 d . . . . .
H46A H 0.0876 0.4030 0.4428 0.029 Uiso 1 1 calc R U . . .
H46B H 0.0646 0.3482 0.3788 0.029 Uiso 1 1 calc R U . . .
C47 C 0.1664(1) 0.2812(1) 0.37380(9) 0.0340(4) Uani 1 1 d . . . . .
H47A H 0.2047 0.3020 0.3630 0.041 Uiso 1 1 calc R U . . .
H47B H 0.1303 0.2856 0.3353 0.041 Uiso 1 1 calc R U . . .
C48 C 0.1754(1) 0.1879(1) 0.3948(1) 0.0331(4) Uani 1 1 d . . . . .
H48A H 0.1387 0.1679 0.4087 0.040 Uiso 1 1 calc R U . . .
H48B H 0.1791 0.1508 0.3592 0.040 Uiso 1 1 calc R U . . .
C49 C 0.2473(1) 0.0955(1) 0.4678(1) 0.0342(4) Uani 1 1 d . . . . .
H49A H 0.2511 0.0578 0.4326 0.041 Uiso 1 1 calc R U . . .
H49B H 0.2140 0.0714 0.4855 0.041 Uiso 1 1 calc R U . . .
C50 C 0.3093(1) 0.0997(1) 0.5184(1) 0.0353(4) Uani 1 1 d . . . . .
H50A H 0.3245 0.0404 0.5320 0.042 Uiso 1 1 calc R U . . .
H50B H 0.3414 0.1291 0.5019 0.042 Uiso 1 1 calc R U . . .
C51 C 0.3558(1) 0.1621(1) 0.6208(1) 0.0328(4) Uani 1 1 d . . . . .
H51A H 0.3875 0.1173 0.6191 0.039 Uiso 1 1 calc R U . . .
H51B H 0.3460 0.1564 0.6620 0.039 Uiso 1 1 calc R U . . .
C52 C 0.38369(9) 0.2509(1) 0.6168(1) 0.0310(4) Uani 1 1 d . . . . .
H52A H 0.4238 0.2575 0.6508 0.037 Uiso 1 1 calc R U . . .
H52B H 0.3929 0.2579 0.5754 0.037 Uiso 1 1 calc R U . . .
C53 C 0.36762(9) 0.3993(1) 0.6326(1) 0.0275(4) Uani 1 1 d . . . . .
H53A H 0.3803 0.4162 0.5944 0.033 Uiso 1 1 calc R U . . .
H53B H 0.4060 0.3983 0.6691 0.033 Uiso 1 1 calc R U . . .
C54 C 0.32080(9) 0.4652(1) 0.64475(8) 0.0236(3) Uani 1 1 d . . . . .
H54A H 0.2834 0.4342 0.6504 0.028 Uiso 1 1 calc R U . . .
H54B H 0.3407 0.4969 0.6845 0.028 Uiso 1 1 calc R U . . .
C55 C 0.11392(8) 0.4816(1) 0.57754(8) 0.0213(3) Uani 1 1 d . . . . .
H55A H 0.0693 0.4823 0.5516 0.026 Uiso 1 1 calc R U . . .
H55B H 0.1154 0.5009 0.6210 0.026 Uiso 1 1 calc R U . . .
C56 C 0.14061(7) 0.3910(1) 0.57940(7) 0.0180(3) Uani 1 1 d . . . . .
C57 C 0.18237(9) 0.2185(1) 0.67806(9) 0.0276(4) Uani 1 1 d . . . . .
C58 C 0.1947(1) 0.1242(1) 0.7009(1) 0.0402(5) Uani 1 1 d . . . . .
C59 C 0.34099(8) 0.4582(1) 0.42775(8) 0.0221(3) Uani 1 1 d . . . . .
H59A H 0.3860 0.4752 0.4430 0.027 Uiso 1 1 calc R U . . .
H59B H 0.3293 0.4540 0.3809 0.027 Uiso 1 1 calc R U . . .
C60 C 0.33085(8) 0.3714(1) 0.45610(9) 0.0237(3) Uani 1 1 d . . . . .
S2A_c S 0.41012(2) 0.28961(3) 0.40832(2) 0.0304(1) Uani 0.688(4) 1 d . . P B 3
O13A_c O 0.4114(2) 0.3558(2) 0.3670(2) 0.0419(8) Uani 0.688(4) 1 d . . P B 3
O14B_c O 0.4646(3) 0.2326(3) 0.4386(3) 0.035(1) Uani 0.688(4) 1 d . . P B 3
C61A_c C 0.3573(1) 0.2054(2) 0.3569(1) 0.0293(7) Uani 0.688(4) 1 d . . P B 3
F6A_c F 0.2991(1) 0.2396(2) 0.3325(1) 0.0555(8) Uani 0.688(4) 1 d . . P B 3
F7A_c F 0.3479(2) 0.1339(2) 0.3884(1) 0.0481(7) Uani 0.688(4) 1 d . . P B 3
C62A_c C 0.3787(2) 0.1743(3) 0.3006(2) 0.0478(9) Uani 0.688(4) 1 d . . P B 3
F8A_c F 0.3822(2) 0.2402(2) 0.2645(2) 0.085(1) Uani 0.688(4) 1 d . . P B 3
F9A_c F 0.3298(4) 0.1227(5) 0.2707(3) 0.085(2) Uani 0.688(4) 1 d . . P B 3
F10A_c F 0.4280(2) 0.1246(3) 0.3226(2) 0.104(2) Uani 0.688(4) 1 d . . P B 3
S2B_d S 0.41012(2) 0.28961(3) 0.40832(2) 0.0304(1) Uani 0.312(4) 1 d . . P B 4
O13B_d O 0.4359(4) 0.3763(5) 0.3829(4) 0.044(2) Uani 0.312(4) 1 d . . P B 4
O14B_d O 0.4643(7) 0.2606(9) 0.4387(9) 0.063(4) Uani 0.312(4) 1 d . . P B 4
C61B_d C 0.3754(4) 0.2443(5) 0.3298(3) 0.042(2) Uani 0.312(4) 1 d . . P B 4
F6B_d F 0.3281(8) 0.2914(7) 0.3016(5) 0.178(8) Uani 0.312(4) 1 d . . P B 4
F7B_d F 0.4291(7) 0.225(1) 0.3030(6) 0.179(8) Uani 0.312(4) 1 d . . P B 4
C62B_d C 0.3529(5) 0.1571(7) 0.3281(4) 0.065(3) Uani 0.312(4) 1 d . . P B 4
F8B_d F 0.387(1) 0.1195(8) 0.384(1) 0.30(2) Uani 0.312(4) 1 d . . P B 4
F9B_d F 0.3412(8) 0.1150(7) 0.2683(5) 0.059(3) Uani 0.312(4) 1 d . . P B 4
F10B_d F 0.309(1) 0.158(2) 0.348(1) 0.36(2) Uani 0.312(4) 1 d . . P B 4
C63A_e C 0.2252(4) 0.8082(6) 0.5021(4) 0.047(2) Uani 0.628(13) 1 d D . P C 5
H63A_e H 0.2507 0.7892 0.5440 0.071 Uiso 0.628(13) 1 d R U P C 5
H63B_e H 0.2122 0.7576 0.4746 0.071 Uiso 0.628(13) 1 d R U P C 5
H63C_e H 0.1875 0.8388 0.5065 0.071 Uiso 0.628(13) 1 d R U P C 5
O15A_e O 0.2610(3) 0.8644(3) 0.4759(5) 0.103(3) Uani 0.628(13) 1 d D . P C 5
H15A_e H 0.2367 0.8952 0.4480 0.155 Uiso 0.628(13) 1 d R U P C 5
C63B_f C 0.2312(8) 0.8043(7) 0.4882(5) 0.036(2) Uani 0.372(13) 1 d D . P C 6
H63D_f H 0.2500 0.7527 0.5121 0.054 Uiso 0.372(13) 1 d R U P C 6
H63E_f H 0.2418 0.8057 0.4477 0.054 Uiso 0.372(13) 1 d R U P C 6
H63F_f H 0.1852 0.8024 0.4802 0.054 Uiso 0.372(13) 1 d R U P C 6
O15B_f O 0.2545(8) 0.8785(5) 0.5237(6) 0.125(7) Uani 0.372(13) 1 d D . P C 6
H15B_f H 0.2245 0.9124 0.5235 0.187 Uiso 0.372(13) 1 d R U P C 6
C64 C 0.5181(1) 0.4226(2) 0.5970(1) 0.0325(7) Uani 0.730(5) 1 d D . P . .
H64A H 0.5632 0.4122 0.6023 0.049 Uiso 0.730(5) 1 d R U P . .
H64B H 0.5008 0.3755 0.6171 0.049 Uiso 0.730(5) 1 d R U P . .
H64C H 0.5127 0.4779 0.6167 0.049 Uiso 0.730(5) 1 d R U P . .
O16 O 0.4863(1) 0.4254(2) 0.5322(1) 0.0556(9) Uani 0.730(5) 1 d D . P . .
H16B H 0.5035 0.4276 0.5206 0.083 Uiso 0.730(5) 1 d R U P . .
C65 C 0.0356(1) 0.3697(2) 0.7394(1) 0.0366(6) Uani 0.913(5) 1 d D . P . .
H65C H -0.0070 0.3831 0.7393 0.044 Uiso 0.913(5) 1 d R U P . .
H65A H 0.0354 0.3084 0.7316 0.044 Uiso 0.913(5) 1 d R U P . .
H65B H 0.0605 0.3823 0.7818 0.044 Uiso 0.913(5) 1 d R U P . .
O17 O 0.04615(8) 0.4197(1) 0.69006(7) 0.0323(5) Uani 0.913(5) 1 d D . P . .
H17A H 0.0569 0.3891 0.6627 0.048 Uiso 0.913(5) 1 d R U P . .
C66A_g C 0.5166(1) 0.4138(3) 0.2691(2) 0.0401(9) Uani 0.676(6) 1 d D . P D 7
H66A_g H 0.5285 0.4488 0.2369 0.060 Uiso 0.676(6) 1 d R U P D 7
H66B_g H 0.5337 0.3550 0.2692 0.060 Uiso 0.676(6) 1 d R U P D 7
H66C_g H 0.5338 0.4403 0.3108 0.060 Uiso 0.676(6) 1 d R U P D 7
O18A_g O 0.4506(1) 0.4098(2) 0.2549(1) 0.063(1) Uani 0.676(6) 1 d D . P D 7
H18A_g H 0.4403 0.3936 0.2872 0.095 Uiso 0.676(6) 1 d R U P D 7
O18B_h O 0.515(1) 0.404(2) 0.2679(9) 0.31(2) Uani 0.324(6) 1 d D . P D 8
H18B_h H 0.4793 0.3821 0.2517 0.470 Uiso 0.324(6) 1 d R U P D 8
C66B_h C 0.5113(4) 0.4600(5) 0.3172(4) 0.046(2) Uani 0.324(6) 1 d D . P D 8
H66D_h H 0.5404 0.5086 0.3193 0.070 Uiso 0.324(6) 1 d R U P D 8
H66E_h H 0.5229 0.4284 0.3575 0.070 Uiso 0.324(6) 1 d R U P D 8
H66F_h H 0.4681 0.4821 0.3091 0.070 Uiso 0.324(6) 1 d R U P D 8


_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
Na1 O12 2.318(2) .
Na1 O11 2.364(1) .
Na1 O6 2.373(1) .
Na1 O1 2.374(1) .
Na1 O8 2.377(1) .
Na1 O7 2.436(1) .
Na1 O2 2.970(2) .
Na1 Na2 3.322(1) .
Na2 O8 2.236(1) .
Na2 O12 2.291(2) .
Na2 O4 2.308(2) .
Na2 O3 2.318(2) .
Na2 O10 2.437(2) .
Na2 O5 2.596(2) .
Na2 O2 2.819(2) .
Na2 C49 3.069(2) .
Na2 C50 3.085(2) .
S1 O9 1.427(1) .
S1 O10 1.434(1) .
S1 N1 1.581(2) .
S1 C57 1.846(2) .
F1 C57 1.344(2) .
F2 C57 1.341(2) .
F3 C58 1.314(3) .
F4 C58 1.324(3) .
F5 C58 1.329(3) .
O1 C1 1.402(2) .
O1 C45 1.445(2) .
O2 C46 1.414(2) .
O2 C47 1.430(2) .
O3 C48 1.416(2) .
O3 C49 1.430(2) .
O4 C50 1.425(2) .
O4 C51 1.428(2) .
O5 C53 1.425(2) .
O5 C52 1.430(2) .
O6 C23 1.396(2) .
O6 C54 1.451(2) .
O7 C34 1.399(2) .
O7 C55 1.425(2) .
O8 C56 1.226(2) .
O11 C12 1.398(2) .
O11 C59 1.434(2) .
O12 C60 1.225(2) .
N1 C56 1.358(2) .
N2 C60 1.355(2) .
N2 S2A_c 1.541(2) .
C1 C2 1.396(2) .
C1 C6 1.398(2) .
C2 C3 1.394(2) .
C2 C44 1.523(2) .
C3 C4 1.394(2) .
C3 H3A 0.9500 .
C4 C5 1.392(2) .
C4 C7 1.529(2) .
C5 C6 1.398(2) .
C5 H5A 0.9500 .
C6 C11 1.519(2) .
C7 C8B_b 1.428(7) .
C7 C10A_a 1.475(4) .
C7 C9A_a 1.517(4) .
C7 C10B_b 1.520(7) .
C7 C8A_a 1.588(4) .
C7 C9B_b 1.632(7) .
C8A_a H8A_a 0.9800 .
C8A_a H8B_a 0.9800 .
C8A_a H8C_a 0.9800 .
C9A_a H9A_a 0.9800 .
C9A_a H9B_a 0.9800 .
C9A_a H9C_a 0.9800 .
C10A_a H10A_a 0.9800 .
C10A_a H10B_a 0.9800 .
C10A_a H10C_a 0.9800 .
C8B_b H8D_b 0.9800 .
C8B_b H8E_b 0.9800 .
C8B_b H8F_b 0.9800 .
C9B_b H9D_b 0.9800 .
C9B_b H9E_b 0.9800 .
C9B_b H9F_b 0.9800 .
C10B_b H10D_b 0.9800 .
C10B_b H10E_b 0.9800 .
C10B_b H10F_b 0.9800 .
C11 C13 1.521(2) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.393(2) .
C12 C17 1.396(2) .
C13 C14 1.400(2) .
C14 C15 1.396(2) .
C14 H14A 0.9500 .
C15 C16 1.397(2) .
C15 C18 1.533(2) .
C16 C17 1.390(2) .
C16 H16A 0.9500 .
C17 C22 1.518(2) .
C18 C19 1.526(3) .
C18 C20 1.527(3) .
C18 C21 1.537(3) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C24 1.517(2) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.396(2) .
C23 C28 1.401(2) .
C24 C25 1.398(2) .
C25 C26 1.392(3) .
C25 H25A 0.9500 .
C26 C27 1.392(3) .
C26 C29 1.533(2) .
C27 C28 1.396(2) .
C27 H27A 0.9500 .
C28 C33 1.515(2) .
C29 C30 1.519(4) .
C29 C31 1.519(3) .
C29 C32 1.525(4) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C35 1.520(2) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.391(2) .
C34 C39 1.394(2) .
C35 C36 1.396(2) .
C36 C37 1.394(2) .
C36 H36A 0.9500 .
C37 C38 1.395(2) .
C37 C40 1.530(2) .
C38 C39 1.392(2) .
C38 H38A 0.9500 .
C39 C44 1.518(2) .
C40 C41 1.523(3) .
C40 C42 1.525(3) .
C40 C43 1.540(3) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.517(2) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.507(3) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.504(3) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.513(3) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.522(3) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 C56 1.512(2) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C57 C58 1.538(3) .
C59 C60 1.519(2) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
S2A_c O13A_c 1.370(4) .
S2A_c O14B_c 1.487(5) .
S2A_c C61A_c 1.894(3) .
C61A_c F7A_c 1.347(4) .
C61A_c F6A_c 1.352(4) .
C61A_c C62A_c 1.516(5) .
C62A_c F8A_c 1.303(5) .
C62A_c F10A_c 1.307(5) .
C62A_c F9A_c 1.354(7) .
C61B_d F6B_d 1.28(1) .
C61B_d C62B_d 1.43(1) .
C61B_d F7B_d 1.49(1) .
C62B_d F10B_d 1.18(2) .
C62B_d F8B_d 1.39(2) .
C62B_d F9B_d 1.42(1) .
C63A_e O15A_e 1.399(2) .
C63A_e H63A_e 0.9800 .
C63A_e H63B_e 0.9800 .
C63A_e H63C_e 0.9800 .
O15A_e H15A_e 0.8400 .
C63B_f O15B_f 1.399(2) .
C63B_f H63D_f 0.9800 .
C63B_f H63E_f 0.9800 .
C63B_f H63F_f 0.9800 .
O15B_f H15B_f 0.8400 .
C64 O16 1.400(2) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
O16 H16B 0.5113 .
C65 O17 1.401(2) .
C65 H65C 0.9600 .
C65 H65A 0.9601 .
C65 H65B 0.9599 .
O17 H17A 0.8483 .
C66A_g O18A_g 1.400(2) .
C66A_g H66A_g 0.9800 .
C66A_g H66B_g 0.9800 .
C66A_g H66C_g 0.9800 .
O18A_g H18A_g 0.8400 .
O18B_h C66B_h 1.400(2) .
O18B_h H18B_h 0.8400 .
C66B_h H66D_h 0.9800 .
C66B_h H66E_h 0.9800 .
C66B_h H66F_h 0.9800 .

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
O12 Na1 O11 66.29(5) . .
O12 Na1 O6 91.68(5) . .
O11 Na1 O6 85.93(5) . .
O12 Na1 O1 115.56(5) . .
O11 Na1 O1 85.79(5) . .
O6 Na1 O1 145.08(5) . .
O12 Na1 O8 85.10(5) . .
O11 Na1 O8 150.42(5) . .
O6 Na1 O8 87.63(5) . .
O1 Na1 O8 114.73(5) . .
O12 Na1 O7 149.49(5) . .
O11 Na1 O7 142.32(5) . .
O6 Na1 O7 82.69(5) . .
O1 Na1 O7 83.43(4) . .
O8 Na1 O7 64.79(4) . .
O12 Na1 O2 67.77(5) . .
O11 Na1 O2 105.57(5) . .
O6 Na1 O2 148.50(5) . .
O1 Na1 O2 66.13(4) . .
O8 Na1 O2 67.78(4) . .
O7 Na1 O2 102.75(4) . .
O12 Na1 Na2 43.57(4) . .
O11 Na1 Na2 109.85(4) . .
O6 Na1 Na2 95.71(4) . .
O1 Na1 Na2 118.99(4) . .
O8 Na1 Na2 42.27(3) . .
O7 Na1 Na2 106.97(4) . .
O2 Na1 Na2 52.88(3) . .
O8 Na2 O12 89.09(5) . .
O8 Na2 O4 143.50(6) . .
O12 Na2 O4 113.77(6) . .
O8 Na2 O3 137.69(6) . .
O12 Na2 O3 87.22(6) . .
O4 Na2 O3 74.33(5) . .
O8 Na2 O10 75.00(5) . .
O12 Na2 O10 154.60(6) . .
O4 Na2 O10 90.12(5) . .
O3 Na2 O10 91.40(5) . .
O8 Na2 O5 88.19(5) . .
O12 Na2 O5 75.80(5) . .
O4 Na2 O5 71.70(5) . .
O3 Na2 O5 131.17(5) . .
O10 Na2 O5 122.31(5) . .
O8 Na2 O2 72.39(5) . .
O12 Na2 O2 70.97(5) . .
O4 Na2 O2 140.48(6) . .
O3 Na2 O2 66.60(5) . .
O10 Na2 O2 85.21(5) . .
O5 Na2 O2 141.38(5) . .
O8 Na2 C49 152.64(6) . .
O12 Na2 C49 105.83(6) . .
O4 Na2 C49 49.88(5) . .
O3 Na2 C49 26.37(5) . .
O10 Na2 C49 82.50(6) . .
O5 Na2 C49 117.36(5) . .
O2 Na2 C49 90.63(5) . .
O8 Na2 C50 168.24(6) . .
O12 Na2 C50 101.32(6) . .
O4 Na2 C50 25.87(5) . .
O3 Na2 C50 49.46(5) . .
O10 Na2 C50 96.91(6) . .
O5 Na2 C50 89.08(5) . .
O2 Na2 C50 116.03(6) . .
C49 Na2 C50 28.30(6) . .
O8 Na2 Na1 45.66(3) . .
O12 Na2 Na1 44.22(4) . .
O4 Na2 Na1 152.81(5) . .
O3 Na2 Na1 113.35(4) . .
O10 Na2 Na1 114.90(4) . .
O5 Na2 Na1 85.29(4) . .
O2 Na2 Na1 57.14(3) . .
C49 Na2 Na1 139.38(5) . .
C50 Na2 Na1 145.37(5) . .
O9 S1 O10 118.16(8) . .
O9 S1 N1 108.69(8) . .
O10 S1 N1 115.80(8) . .
O9 S1 C57 104.43(9) . .
O10 S1 C57 104.92(9) . .
N1 S1 C57 102.93(8) . .
C1 O1 C45 111.7(1) . .
C1 O1 Na1 125.76(9) . .
C45 O1 Na1 122.21(9) . .
C46 O2 C47 114.8(1) . .
C46 O2 Na2 139.9(1) . .
C47 O2 Na2 103.3(1) . .
C46 O2 Na1 91.6(1) . .
C47 O2 Na1 132.8(1) . .
Na2 O2 Na1 69.98(4) . .
C48 O3 C49 114.0(2) . .
C48 O3 Na2 118.5(1) . .
C49 O3 Na2 107.5(1) . .
C50 O4 C51 114.4(2) . .
C50 O4 Na2 109.2(1) . .
C51 O4 Na2 114.8(1) . .
C53 O5 C52 111.2(1) . .
C53 O5 Na2 126.2(1) . .
C52 O5 Na2 100.3(1) . .
C23 O6 C54 114.0(1) . .
C23 O6 Na1 126.64(9) . .
C54 O6 Na1 117.8(1) . .
C34 O7 C55 109.6(1) . .
C34 O7 Na1 130.26(9) . .
C55 O7 Na1 120.19(9) . .
C56 O8 Na2 138.8(1) . .
C56 O8 Na1 123.7(1) . .
Na2 O8 Na1 92.07(5) . .
S1 O10 Na2 123.89(7) . .
C12 O11 C59 110.0(1) . .
C12 O11 Na1 128.90(9) . .
C59 O11 Na1 120.9(1) . .
C60 O12 Na2 141.4(1) . .
C60 O12 Na1 125.6(1) . .
Na2 O12 Na1 92.21(5) . .
C56 N1 S1 120.8(1) . .
C60 N2 S2A_c 127.5(2) . .
C2 C1 C6 121.1(2) . .
C2 C1 O1 118.9(1) . .
C6 C1 O1 120.0(1) . .
C3 C2 C1 118.7(2) . .
C3 C2 C44 118.6(1) . .
C1 C2 C44 122.7(1) . .
C4 C3 C2 122.2(2) . .
C4 C3 H3A 118.9 . .
C2 C3 H3A 118.9 . .
C5 C4 C3 117.2(2) . .
C5 C4 C7 121.9(2) . .
C3 C4 C7 120.9(2) . .
C4 C5 C6 122.9(2) . .
C4 C5 H5A 118.6 . .
C6 C5 H5A 118.6 . .
C5 C6 C1 117.9(1) . .
C5 C6 C11 118.7(1) . .
C1 C6 C11 123.3(1) . .
C10A_a C7 C9A_a 111.4(3) . .
C8B_b C7 C10B_b 112.5(6) . .
C8B_b C7 C4 116.1(3) . .
C10A_a C7 C4 113.9(2) . .
C9A_a C7 C4 109.3(2) . .
C10B_b C7 C4 110.6(3) . .
C10A_a C7 C8A_a 107.6(3) . .
C9A_a C7 C8A_a 107.7(3) . .
C4 C7 C8A_a 106.6(2) . .
C8B_b C7 C9B_b 107.8(6) . .
C10B_b C7 C9B_b 102.9(6) . .
C4 C7 C9B_b 105.9(3) . .
C7 C8A_a H8A_a 109.4 . .
C7 C8A_a H8B_a 109.5 . .
H8A_a C8A_a H8B_a 109.5 . .
C7 C8A_a H8C_a 109.4 . .
H8A_a C8A_a H8C_a 109.5 . .
H8B_a C8A_a H8C_a 109.5 . .
C7 C9A_a H9A_a 109.5 . .
C7 C9A_a H9B_a 109.4 . .
H9A_a C9A_a H9B_a 109.5 . .
C7 C9A_a H9C_a 109.5 . .
H9A_a C9A_a H9C_a 109.5 . .
H9B_a C9A_a H9C_a 109.5 . .
C7 C10A_a H10A_a 109.4 . .
C7 C10A_a H10B_a 109.5 . .
H10A_a C10A_a H10B_a 109.5 . .
C7 C10A_a H10C_a 109.5 . .
H10A_a C10A_a H10C_a 109.5 . .
H10B_a C10A_a H10C_a 109.5 . .
C7 C8B_b H8D_b 109.3 . .
C7 C8B_b H8E_b 109.6 . .
H8D_b C8B_b H8E_b 109.5 . .
C7 C8B_b H8F_b 109.6 . .
H8D_b C8B_b H8F_b 109.5 . .
H8E_b C8B_b H8F_b 109.5 . .
C7 C9B_b H9D_b 109.5 . .
C7 C9B_b H9E_b 109.4 . .
H9D_b C9B_b H9E_b 109.5 . .
C7 C9B_b H9F_b 109.5 . .
H9D_b C9B_b H9F_b 109.5 . .
H9E_b C9B_b H9F_b 109.5 . .
C7 C10B_b H10D_b 109.4 . .
C7 C10B_b H10E_b 109.4 . .
H10D_b C10B_b H10E_b 109.5 . .
C7 C10B_b H10F_b 109.6 . .
H10D_b C10B_b H10F_b 109.5 . .
H10E_b C10B_b H10F_b 109.5 . .
C6 C11 C13 109.3(1) . .
C6 C11 H11A 109.8 . .
C13 C11 H11A 109.8 . .
C6 C11 H11B 109.8 . .
C13 C11 H11B 109.8 . .
H11A C11 H11B 108.3 . .
C13 C12 C17 122.0(2) . .
C13 C12 O11 119.1(1) . .
C17 C12 O11 118.9(1) . .
C12 C13 C14 117.8(2) . .
C12 C13 C11 120.8(1) . .
C14 C13 C11 121.3(1) . .
C15 C14 C13 122.2(2) . .
C15 C14 H14A 118.9 . .
C13 C14 H14A 118.9 . .
C14 C15 C16 117.5(2) . .
C14 C15 C18 123.5(2) . .
C16 C15 C18 119.0(2) . .
C17 C16 C15 122.4(2) . .
C17 C16 H16A 118.8 . .
C15 C16 H16A 118.8 . .
C16 C17 C12 117.9(2) . .
C16 C17 C22 120.4(2) . .
C12 C17 C22 121.6(1) . .
C19 C18 C20 108.7(2) . .
C19 C18 C15 110.1(2) . .
C20 C18 C15 112.3(2) . .
C19 C18 C21 108.6(2) . .
C20 C18 C21 108.4(2) . .
C15 C18 C21 108.8(2) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C24 C22 C17 109.8(1) . .
C24 C22 H22A 109.7 . .
C17 C22 H22A 109.7 . .
C24 C22 H22B 109.7 . .
C17 C22 H22B 109.7 . .
H22A C22 H22B 108.2 . .
O6 C23 C24 119.0(1) . .
O6 C23 C28 120.0(1) . .
C24 C23 C28 121.0(2) . .
C23 C24 C25 118.2(2) . .
C23 C24 C22 122.8(2) . .
C25 C24 C22 119.0(2) . .
C26 C25 C24 122.7(2) . .
C26 C25 H25A 118.7 . .
C24 C25 H25A 118.7 . .
C27 C26 C25 117.1(2) . .
C27 C26 C29 121.0(2) . .
C25 C26 C29 121.8(2) . .
C26 C27 C28 122.6(2) . .
C26 C27 H27A 118.7 . .
C28 C27 H27A 118.7 . .
C27 C28 C23 118.2(2) . .
C27 C28 C33 118.3(2) . .
C23 C28 C33 123.4(2) . .
C30 C29 C31 108.4(2) . .
C30 C29 C32 111.4(3) . .
C31 C29 C32 106.6(2) . .
C30 C29 C26 107.8(2) . .
C31 C29 C26 111.9(2) . .
C32 C29 C26 110.8(2) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C28 C33 C35 110.3(1) . .
C28 C33 H33A 109.6 . .
C35 C33 H33A 109.6 . .
C28 C33 H33B 109.6 . .
C35 C33 H33B 109.6 . .
H33A C33 H33B 108.1 . .
C35 C34 C39 122.4(1) . .
C35 C34 O7 118.5(1) . .
C39 C34 O7 119.0(1) . .
C34 C35 C36 117.6(2) . .
C34 C35 C33 121.3(1) . .
C36 C35 C33 121.1(2) . .
C37 C36 C35 122.1(2) . .
C37 C36 H36A 119.0 . .
C35 C36 H36A 119.0 . .
C36 C37 C38 117.8(2) . .
C36 C37 C40 122.9(2) . .
C38 C37 C40 119.3(2) . .
C39 C38 C37 122.1(2) . .
C39 C38 H38A 119.0 . .
C37 C38 H38A 119.0 . .
C38 C39 C34 117.7(1) . .
C38 C39 C44 120.7(1) . .
C34 C39 C44 121.5(1) . .
C41 C40 C42 109.2(2) . .
C41 C40 C37 109.7(2) . .
C42 C40 C37 112.1(2) . .
C41 C40 C43 109.7(2) . .
C42 C40 C43 107.4(2) . .
C37 C40 C43 108.8(2) . .
C40 C41 H41A 109.5 . .
C40 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C40 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C40 C42 H42A 109.5 . .
C40 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C40 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C40 C43 H43A 109.5 . .
C40 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C40 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C39 C44 C2 110.1(1) . .
C39 C44 H44A 109.6 . .
C2 C44 H44A 109.6 . .
C39 C44 H44B 109.6 . .
C2 C44 H44B 109.6 . .
H44A C44 H44B 108.2 . .
O1 C45 C46 109.8(1) . .
O1 C45 H45A 109.7 . .
C46 C45 H45A 109.7 . .
O1 C45 H45B 109.7 . .
C46 C45 H45B 109.7 . .
H45A C45 H45B 108.2 . .
O2 C46 C45 114.4(2) . .
O2 C46 H46A 108.7 . .
C45 C46 H46A 108.7 . .
O2 C46 H46B 108.7 . .
C45 C46 H46B 108.7 . .
H46A C46 H46B 107.6 . .
O2 C47 C48 110.6(2) . .
O2 C47 H47A 109.5 . .
C48 C47 H47A 109.5 . .
O2 C47 H47B 109.5 . .
C48 C47 H47B 109.5 . .
H47A C47 H47B 108.1 . .
O3 C48 C47 108.3(2) . .
O3 C48 H48A 110.0 . .
C47 C48 H48A 110.0 . .
O3 C48 H48B 110.0 . .
C47 C48 H48B 110.0 . .
H48A C48 H48B 108.4 . .
O3 C49 C50 107.4(2) . .
O3 C49 Na2 46.08(9) . .
C50 C49 Na2 76.4(1) . .
O3 C49 H49A 110.2 . .
C50 C49 H49A 110.2 . .
Na2 C49 H49A 154.9 . .
O3 C49 H49B 110.2 . .
C50 C49 H49B 110.2 . .
Na2 C49 H49B 90.6 . .
H49A C49 H49B 108.5 . .
O4 C50 C49 108.0(2) . .
O4 C50 Na2 44.96(8) . .
C49 C50 Na2 75.3(1) . .
O4 C50 H50A 110.1 . .
C49 C50 H50A 110.1 . .
Na2 C50 H50A 152.3 . .
O4 C50 H50B 110.1 . .
C49 C50 H50B 110.1 . .
Na2 C50 H50B 94.1 . .
H50A C50 H50B 108.4 . .
O4 C51 C52 112.5(2) . .
O4 C51 H51A 109.1 . .
C52 C51 H51A 109.1 . .
O4 C51 H51B 109.1 . .
C52 C51 H51B 109.1 . .
H51A C51 H51B 107.8 . .
O5 C52 C51 108.9(2) . .
O5 C52 H52A 109.9 . .
C51 C52 H52A 109.9 . .
O5 C52 H52B 109.9 . .
C51 C52 H52B 109.9 . .
H52A C52 H52B 108.3 . .
O5 C53 C54 109.8(2) . .
O5 C53 H53A 109.7 . .
C54 C53 H53A 109.7 . .
O5 C53 H53B 109.7 . .
C54 C53 H53B 109.7 . .
H53A C53 H53B 108.2 . .
O6 C54 C53 112.3(2) . .
O6 C54 H54A 109.2 . .
C53 C54 H54A 109.2 . .
O6 C54 H54B 109.2 . .
C53 C54 H54B 109.2 . .
H54A C54 H54B 107.9 . .
O7 C55 C56 108.6(1) . .
O7 C55 H55A 110.0 . .
C56 C55 H55A 110.0 . .
O7 C55 H55B 110.0 . .
C56 C55 H55B 110.0 . .
H55A C55 H55B 108.4 . .
O8 C56 N1 129.6(2) . .
O8 C56 C55 119.2(1) . .
N1 C56 C55 111.2(1) . .
F2 C57 F1 108.0(2) . .
F2 C57 C58 108.2(2) . .
F1 C57 C58 107.2(2) . .
F2 C57 S1 108.5(1) . .
F1 C57 S1 109.6(1) . .
C58 C57 S1 115.1(1) . .
F3 C58 F4 108.7(2) . .
F3 C58 F5 108.6(2) . .
F4 C58 F5 107.6(2) . .
F3 C58 C57 111.1(2) . .
F4 C58 C57 110.5(2) . .
F5 C58 C57 110.2(2) . .
O11 C59 C60 108.3(1) . .
O11 C59 H59A 110.0 . .
C60 C59 H59A 110.0 . .
O11 C59 H59B 110.0 . .
C60 C59 H59B 110.0 . .
H59A C59 H59B 108.4 . .
O12 C60 N2 120.3(2) . .
O12 C60 C59 118.0(2) . .
N2 C60 C59 121.5(2) . .
O13A_c S2A_c O14B_c 125.0(3) . .
O13A_c S2A_c N2 117.0(2) . .
O14B_c S2A_c N2 111.0(3) . .
O13A_c S2A_c C61A_c 103.8(2) . .
O14B_c S2A_c C61A_c 98.5(2) . .
N2 S2A_c C61A_c 93.3(1) . .
F7A_c C61A_c F6A_c 105.0(3) . .
F7A_c C61A_c C62A_c 106.7(3) . .
F6A_c C61A_c C62A_c 105.9(3) . .
F7A_c C61A_c S2A_c 114.2(2) . .
F6A_c C61A_c S2A_c 109.1(2) . .
C62A_c C61A_c S2A_c 115.1(2) . .
F8A_c C62A_c F10A_c 119.8(5) . .
F8A_c C62A_c F9A_c 109.6(5) . .
F10A_c C62A_c F9A_c 107.6(5) . .
F8A_c C62A_c C61A_c 109.5(3) . .
F10A_c C62A_c C61A_c 107.4(3) . .
F9A_c C62A_c C61A_c 101.3(4) . .
F6B_d C61B_d C62B_d 107(1) . .
F6B_d C61B_d F7B_d 123(1) . .
C62B_d C61B_d F7B_d 96.5(8) . .
F10B_d C62B_d F8B_d 89(2) . .
F10B_d C62B_d F9B_d 113(1) . .
F8B_d C62B_d F9B_d 123(2) . .
F10B_d C62B_d C61B_d 107(2) . .
F8B_d C62B_d C61B_d 105.8(9) . .
F9B_d C62B_d C61B_d 115.2(8) . .
O15A_e C63A_e H63A_e 109.1 . .
O15A_e C63A_e H63B_e 109.9 . .
H63A_e C63A_e H63B_e 109.5 . .
O15A_e C63A_e H63C_e 109.4 . .
H63A_e C63A_e H63C_e 109.5 . .
H63B_e C63A_e H63C_e 109.5 . .
C63A_e O15A_e H15A_e 109.3 . .
O15B_f C63B_f H63D_f 109.2 . .
O15B_f C63B_f H63E_f 110.3 . .
H63D_f C63B_f H63E_f 109.5 . .
O15B_f C63B_f H63F_f 108.9 . .
H63D_f C63B_f H63F_f 109.5 . .
H63E_f C63B_f H63F_f 109.5 . .
C63B_f O15B_f H15B_f 109.9 . .
O16 C64 H64A 109.4 . .
O16 C64 H64B 109.4 . .
H64A C64 H64B 109.5 . .
O16 C64 H64C 109.6 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C64 O16 H16B 106.1 . .
O17 C65 H65C 104.6 . .
O17 C65 H65A 113.4 . .
H65C C65 H65A 104.7 . .
O17 C65 H65B 117.8 . .
H65C C65 H65B 104.7 . .
H65A C65 H65B 110.2 . .
C65 O17 H17A 112.4 . .
O18A_g C66A_g H66A_g 109.4 . .
O18A_g C66A_g H66B_g 109.5 . .
H66A_g C66A_g H66B_g 109.5 . .
O18A_g C66A_g H66C_g 109.5 . .
H66A_g C66A_g H66C_g 109.5 . .
H66B_g C66A_g H66C_g 109.5 . .
C66A_g O18A_g H18A_g 109.4 . .
C66B_h O18B_h H18B_h 109.3 . .
O18B_h C66B_h H66D_h 109.2 . .
O18B_h C66B_h H66E_h 109.8 . .
H66D_h C66B_h H66E_h 109.5 . .
O18B_h C66B_h H66F_h 109.5 . .
H66D_h C66B_h H66F_h 109.5 . .
H66E_h C66B_h H66F_h 109.5 . .

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
O9 S1 O10 Na2 -178.20(8) . . . .
N1 S1 O10 Na2 50.3(1) . . . .
C57 S1 O10 Na2 -62.4(1) . . . .
O9 S1 N1 C56 -164.1(1) . . . .
O10 S1 N1 C56 -28.3(2) . . . .
C57 S1 N1 C56 85.6(2) . . . .
C45 O1 C1 C2 81.8(2) . . . .
Na1 O1 C1 C2 -91.7(2) . . . .
C45 O1 C1 C6 -98.6(2) . . . .
Na1 O1 C1 C6 87.8(2) . . . .
C6 C1 C2 C3 4.3(2) . . . .
O1 C1 C2 C3 -176.1(1) . . . .
C6 C1 C2 C44 -172.6(1) . . . .
O1 C1 C2 C44 7.0(2) . . . .
C1 C2 C3 C4 -1.1(2) . . . .
C44 C2 C3 C4 175.9(2) . . . .
C2 C3 C4 C5 -1.7(2) . . . .
C2 C3 C4 C7 178.9(2) . . . .
C3 C4 C5 C6 1.4(2) . . . .
C7 C4 C5 C6 -179.2(2) . . . .
C4 C5 C6 C1 1.6(2) . . . .
C4 C5 C6 C11 -173.4(2) . . . .
C2 C1 C6 C5 -4.5(2) . . . .
O1 C1 C6 C5 175.9(1) . . . .
C2 C1 C6 C11 170.3(1) . . . .
O1 C1 C6 C11 -9.3(2) . . . .
C5 C4 C7 C8B_b -173.3(7) . . . .
C3 C4 C7 C8B_b 6.0(7) . . . .
C5 C4 C7 C10A_a -5.6(3) . . . .
C3 C4 C7 C10A_a 173.8(3) . . . .
C5 C4 C7 C9A_a 119.7(3) . . . .
C3 C4 C7 C9A_a -60.9(3) . . . .
C5 C4 C7 C10B_b -43.7(6) . . . .
C3 C4 C7 C10B_b 135.7(5) . . . .
C5 C4 C7 C8A_a -124.2(3) . . . .
C3 C4 C7 C8A_a 55.2(3) . . . .
C5 C4 C7 C9B_b 67.1(4) . . . .
C3 C4 C7 C9B_b -113.5(4) . . . .
C5 C6 C11 C13 75.3(2) . . . .
C1 C6 C11 C13 -99.4(2) . . . .
C59 O11 C12 C13 93.1(2) . . . .
Na1 O11 C12 C13 -91.7(2) . . . .
C59 O11 C12 C17 -86.3(2) . . . .
Na1 O11 C12 C17 89.0(2) . . . .
C17 C12 C13 C14 5.0(2) . . . .
O11 C12 C13 C14 -174.3(1) . . . .
C17 C12 C13 C11 -169.8(1) . . . .
O11 C12 C13 C11 10.9(2) . . . .
C6 C11 C13 C12 95.2(2) . . . .
C6 C11 C13 C14 -79.5(2) . . . .
C12 C13 C14 C15 -1.2(2) . . . .
C11 C13 C14 C15 173.6(1) . . . .
C13 C14 C15 C16 -2.4(2) . . . .
C13 C14 C15 C18 177.6(2) . . . .
C14 C15 C16 C17 2.4(2) . . . .
C18 C15 C16 C17 -177.5(2) . . . .
C15 C16 C17 C12 1.1(2) . . . .
C15 C16 C17 C22 -175.6(2) . . . .
C13 C12 C17 C16 -5.0(2) . . . .
O11 C12 C17 C16 174.4(1) . . . .
C13 C12 C17 C22 171.6(1) . . . .
O11 C12 C17 C22 -9.0(2) . . . .
C14 C15 C18 C19 124.5(2) . . . .
C16 C15 C18 C19 -55.5(2) . . . .
C14 C15 C18 C20 3.3(2) . . . .
C16 C15 C18 C20 -176.7(2) . . . .
C14 C15 C18 C21 -116.6(2) . . . .
C16 C15 C18 C21 63.3(2) . . . .
C16 C17 C22 C24 79.6(2) . . . .
C12 C17 C22 C24 -97.0(2) . . . .
C54 O6 C23 C24 106.6(2) . . . .
Na1 O6 C23 C24 -88.0(2) . . . .
C54 O6 C23 C28 -74.1(2) . . . .
Na1 O6 C23 C28 91.3(2) . . . .
O6 C23 C24 C25 -175.4(1) . . . .
C28 C23 C24 C25 5.3(2) . . . .
O6 C23 C24 C22 7.7(2) . . . .
C28 C23 C24 C22 -171.7(1) . . . .
C17 C22 C24 C23 100.2(2) . . . .
C17 C22 C24 C25 -76.8(2) . . . .
C23 C24 C25 C26 -1.2(2) . . . .
C22 C24 C25 C26 175.8(2) . . . .
C24 C25 C26 C27 -2.3(3) . . . .
C24 C25 C26 C29 175.6(2) . . . .
C25 C26 C27 C28 2.0(2) . . . .
C29 C26 C27 C28 -175.9(2) . . . .
C26 C27 C28 C23 1.9(2) . . . .
C26 C27 C28 C33 -174.2(2) . . . .
O6 C23 C28 C27 175.1(1) . . . .
C24 C23 C28 C27 -5.6(2) . . . .
O6 C23 C28 C33 -9.1(2) . . . .
C24 C23 C28 C33 170.3(1) . . . .
C27 C26 C29 C30 84.5(3) . . . .
C25 C26 C29 C30 -93.3(3) . . . .
C27 C26 C29 C31 -156.4(2) . . . .
C25 C26 C29 C31 25.8(3) . . . .
C27 C26 C29 C32 -37.5(3) . . . .
C25 C26 C29 C32 144.6(3) . . . .
C27 C28 C33 C35 77.3(2) . . . .
C23 C28 C33 C35 -98.5(2) . . . .
C55 O7 C34 C35 87.5(2) . . . .
Na1 O7 C34 C35 -92.6(2) . . . .
C55 O7 C34 C39 -90.2(2) . . . .
Na1 O7 C34 C39 89.8(2) . . . .
C39 C34 C35 C36 5.5(2) . . . .
O7 C34 C35 C36 -172.1(1) . . . .
C39 C34 C35 C33 -171.7(2) . . . .
O7 C34 C35 C33 10.7(2) . . . .
C28 C33 C35 C34 93.5(2) . . . .
C28 C33 C35 C36 -83.6(2) . . . .
C34 C35 C36 C37 -0.7(2) . . . .
C33 C35 C36 C37 176.5(2) . . . .
C35 C36 C37 C38 -3.9(3) . . . .
C35 C36 C37 C40 176.7(2) . . . .
C36 C37 C38 C39 4.1(2) . . . .
C40 C37 C38 C39 -176.5(2) . . . .
C37 C38 C39 C34 0.3(2) . . . .
C37 C38 C39 C44 -176.5(2) . . . .
C35 C34 C39 C38 -5.3(2) . . . .
O7 C34 C39 C38 172.3(1) . . . .
C35 C34 C39 C44 171.5(1) . . . .
O7 C34 C39 C44 -11.0(2) . . . .
C36 C37 C40 C41 113.1(2) . . . .
C38 C37 C40 C41 -66.2(2) . . . .
C36 C37 C40 C42 -8.3(3) . . . .
C38 C37 C40 C42 172.3(2) . . . .
C36 C37 C40 C43 -126.9(2) . . . .
C38 C37 C40 C43 53.7(2) . . . .
C38 C39 C44 C2 82.8(2) . . . .
C34 C39 C44 C2 -93.9(2) . . . .
C3 C2 C44 C39 -75.7(2) . . . .
C1 C2 C44 C39 101.3(2) . . . .
C1 O1 C45 C46 -154.6(1) . . . .
Na1 O1 C45 C46 19.1(2) . . . .
C47 O2 C46 C45 -77.5(2) . . . .
Na2 O2 C46 C45 122.1(2) . . . .
Na1 O2 C46 C45 62.1(1) . . . .
O1 C45 C46 O2 -65.2(2) . . . .
C46 O2 C47 C48 -125.8(2) . . . .
Na2 O2 C47 C48 41.4(2) . . . .
Na1 O2 C47 C48 116.3(2) . . . .
C49 O3 C48 C47 -176.8(2) . . . .
Na2 O3 C48 C47 55.1(2) . . . .
O2 C47 C48 O3 -65.4(2) . . . .
C48 O3 C49 C50 176.5(2) . . . .
Na2 O3 C49 C50 -50.0(2) . . . .
C48 O3 C49 Na2 -133.6(2) . . . .
C51 O4 C50 C49 -175.4(2) . . . .
Na2 O4 C50 C49 -45.3(2) . . . .
C51 O4 C50 Na2 -130.1(2) . . . .
O3 C49 C50 O4 65.9(2) . . . .
Na2 C49 C50 O4 31.3(1) . . . .
O3 C49 C50 Na2 34.6(1) . . . .
C50 O4 C51 C52 97.2(2) . . . .
Na2 O4 C51 C52 -30.1(2) . . . .
C53 O5 C52 C51 168.8(2) . . . .
Na2 O5 C52 C51 -55.5(2) . . . .
O4 C51 C52 O5 62.9(2) . . . .
C52 O5 C53 C54 -175.8(2) . . . .
Na2 O5 C53 C54 62.7(2) . . . .
C23 O6 C54 C53 -117.2(2) . . . .
Na1 O6 C54 C53 76.0(2) . . . .
O5 C53 C54 O6 -112.5(2) . . . .
C34 O7 C55 C56 -168.3(1) . . . .
Na1 O7 C55 C56 11.7(2) . . . .
Na2 O8 C56 N1 16.6(3) . . . .
Na1 O8 C56 N1 162.5(1) . . . .
Na2 O8 C56 C55 -164.0(1) . . . .
Na1 O8 C56 C55 -18.1(2) . . . .
S1 N1 C56 O8 -6.0(3) . . . .
S1 N1 C56 C55 174.5(1) . . . .
O7 C55 C56 O8 3.4(2) . . . .
O7 C55 C56 N1 -177.1(1) . . . .
O9 S1 C57 F2 172.7(1) . . . .
O10 S1 C57 F2 47.8(1) . . . .
N1 S1 C57 F2 -73.8(1) . . . .
O9 S1 C57 F1 -69.6(1) . . . .
O10 S1 C57 F1 165.5(1) . . . .
N1 S1 C57 F1 43.9(1) . . . .
O9 S1 C57 C58 51.3(2) . . . .
O10 S1 C57 C58 -73.6(2) . . . .
N1 S1 C57 C58 164.8(2) . . . .
F2 C57 C58 F3 -73.5(2) . . . .
F1 C57 C58 F3 170.2(2) . . . .
S1 C57 C58 F3 48.0(2) . . . .
F2 C57 C58 F4 165.7(2) . . . .
F1 C57 C58 F4 49.4(2) . . . .
S1 C57 C58 F4 -72.8(2) . . . .
F2 C57 C58 F5 46.9(3) . . . .
F1 C57 C58 F5 -69.4(2) . . . .
S1 C57 C58 F5 168.5(2) . . . .
C12 O11 C59 C60 166.7(1) . . . .
Na1 O11 C59 C60 -8.9(2) . . . .
Na2 O12 C60 N2 -12.7(3) . . . .
Na1 O12 C60 N2 -179.1(1) . . . .
Na2 O12 C60 C59 171.2(1) . . . .
Na1 O12 C60 C59 4.8(2) . . . .
S2A_c N2 C60 O12 170.7(2) . . . .
S2A_c N2 C60 C59 -13.3(3) . . . .
O11 C59 C60 O12 2.9(2) . . . .
O11 C59 C60 N2 -173.2(2) . . . .
C60 N2 S2A_c O13A_c -4.0(3) . . . .
C60 N2 S2A_c O14B_c 148.3(3) . . . .
C60 N2 S2A_c C61A_c -111.3(2) . . . .
O13A_c S2A_c C61A_c F7A_c -178.6(3) . . . .
O14B_c S2A_c C61A_c F7A_c 52.1(4) . . . .
N2 S2A_c C61A_c F7A_c -59.7(2) . . . .
O13A_c S2A_c C61A_c F6A_c -61.4(3) . . . .
O14B_c S2A_c C61A_c F6A_c 169.3(4) . . . .
N2 S2A_c C61A_c F6A_c 57.4(2) . . . .
O13A_c S2A_c C61A_c C62A_c 57.5(3) . . . .
O14B_c S2A_c C61A_c C62A_c -71.8(4) . . . .
N2 S2A_c C61A_c C62A_c 176.3(2) . . . .
F7A_c C61A_c C62A_c F8A_c 173.5(4) . . . .
F6A_c C61A_c C62A_c F8A_c 61.9(4) . . . .
S2A_c C61A_c C62A_c F8A_c -58.7(4) . . . .
F7A_c C61A_c C62A_c F10A_c -54.9(4) . . . .
F6A_c C61A_c C62A_c F10A_c -166.5(4) . . . .
S2A_c C61A_c C62A_c F10A_c 72.9(4) . . . .
F7A_c C61A_c C62A_c F9A_c 57.7(5) . . . .
F6A_c C61A_c C62A_c F9A_c -53.8(5) . . . .
S2A_c C61A_c C62A_c F9A_c -174.5(4) . . . .
F6B_d C61B_d C62B_d F10B_d -52(2) . . . .
F7B_d C61B_d C62B_d F10B_d -180(2) . . . .
F6B_d C61B_d C62B_d F8B_d -146(2) . . . .
F7B_d C61B_d C62B_d F8B_d 87(2) . . . .
F6B_d C61B_d C62B_d F9B_d 75(1) . . . .
F7B_d C61B_d C62B_d F9B_d -53(1) . . . .

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C47 H47A F6A_c 0.99 2.54 3.351(3) 138.8 .
C50 H50B F7A_c 0.99 2.53 3.239(3) 127.9 .
C54 H54A O8 0.99 2.57 3.258(2) 126.6 .
C59 H59A O16 0.99 2.63 3.420(3) 136.9 .
C64 H64C O13B_d 0.98 2.52 3.254(8) 132.0 3_666
O17 H17A N1 0.85 2.11 2.942(2) 164.9 .
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.063

_shelxl_version_number           2014-1

