#------------------------------------------------------------------------------
#$Date: 2023-04-20 09:45:28 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282761 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/85/1518548.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1518548
loop_
_publ_author_name
'Seifert, Sabine'
'Schmidt, David'
'Würthner, Frank'
_publ_section_title
;
 An ambient stable core-substituted perylene bisimide dianion: isolation
 and single crystal structure analysis
;
_journal_issue                   3
_journal_name_full               'Chem. Sci.'
_journal_page_first              1663
_journal_paper_doi               10.1039/C4SC03671A
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety
'C42.88 H18.13 Cl4 F14 N6 Na2 O7, 0.12(C10 H24), 0.22(C3 H6 O)'
_chemical_formula_sum            'C44.71 H22.16 Cl4 F14 N6 Na2 O7.22'
_chemical_formula_weight         1212.76
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct_SHELXS
_atom_sites_solution_secondary   fourier
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-11-06 deposited with the CCDC.
2015-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                91.946(2)
_cell_angle_beta                 106.327(2)
_cell_angle_gamma                115.228(2)
_cell_formula_units_Z            4
_cell_length_a                   14.6741(9)
_cell_length_b                   15.8676(10)
_cell_length_c                   24.1918(15)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.60
_cell_measurement_theta_min      3.42
_cell_volume                     4812.8(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  Bruker-D8Quest_Kappa_CMOS_Photon100
_diffrn_measurement_method       omega_and_phi_scans
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            82373
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.782
_diffrn_reflns_theta_min         3.128
_diffrn_source                   ImuS-micro_source
_exptl_absorpt_coefficient_mu    3.447
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5436
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_description       block
_exptl_crystal_F_000             2425
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1669
_refine_ls_number_reflns         19566
_refine_ls_number_restraints     527
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0749P)²+5.3485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1370
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16606
_reflns_number_total             19566
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4sc03671a2.cif
_cod_data_source_block           149_SS66
_cod_depositor_comments
;
         Adding full bibliography for 1518548.cif.

2023-04-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C89.42 H44.52 Cl8 F28 N12 Na4 O14.44'
_cod_original_formula_weight         2425.53
_cod_original_formula_moiety
'C85.76 H36.26 Cl8 F28 N12 Na4 O14, 0.24(C10 H24), 0.44(C3 H6 O)'
_cod_original_formula_units_Z            2
_cod_database_code               1518548
_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.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Cl1 Cl -0.40587(4) -0.04974(4) 0.19720(2) 0.02769(12) Uani 1 1 d . . . . .
Cl2 Cl -0.41663(5) 0.06851(4) 0.29602(3) 0.03299(14) Uani 1 1 d . . . . .
Cl3 Cl -0.71672(5) -0.47051(4) 0.31035(2) 0.02893(13) Uani 1 1 d . . . . .
Cl4 Cl -0.85440(5) -0.37004(5) 0.31843(3) 0.03494(14) Uani 1 1 d . . . . .
Cl11 Cl 0.58252(5) 0.56342(4) 0.81234(2) 0.02835(12) Uani 1 1 d . . . . .
Cl12 Cl 0.70607(4) 0.44549(4) 0.82341(2) 0.02546(12) Uani 1 1 d . . . . .
Cl13 Cl 0.11248(5) 0.12160(5) 0.79711(3) 0.03422(14) Uani 1 1 d . . . . .
Cl14 Cl 0.17625(4) 0.02509(4) 0.71089(2) 0.02928(13) Uani 1 1 d . . . . .
Na1 Na -0.05093(8) 0.13032(8) 0.50145(4) 0.0352(2) Uani 1 1 d . . . . .
Na2 Na 0.52134(8) 0.62268(7) 0.56486(4) 0.0318(2) Uani 1 1 d . . . . .
Na3 Na 0.23200(9) -0.02578(8) 1.00391(5) 0.0426(3) Uani 1 1 d . . . . .
Na4 Na 0.84122(9) 0.46233(9) 1.07562(5) 0.0465(3) Uani 1 1 d . . . . .
F28 F 0.47196(16) 0.25147(18) 1.12472(9) 0.0638(6) Uani 1 1 d . . . . .
F29 F 0.6035(2) 0.36474(14) 1.10803(7) 0.0594(6) Uani 1 1 d . . . . .
C78 C 0.6430(3) 0.3362(4) 1.23340(14) 0.0653(11) Uani 1 1 d . . . . .
F32 F 0.6560(2) 0.4219(2) 1.22593(9) 0.0772(7) Uani 1 1 d . . . . .
F33 F 0.5537(2) 0.2930(3) 1.24433(10) 0.0963(9) Uani 1 1 d . . . . .
F34 F 0.7225(2) 0.3452(3) 1.28074(9) 0.0964(10) Uani 1 1 d . . . . .
C77 C 0.6453(2) 0.2819(2) 1.18092(12) 0.0435(7) Uani 1 1 d . . . . .
F30 F 0.62112(18) 0.19319(16) 1.19027(8) 0.0609(5) Uani 1 1 d . . . . .
F31 F 0.74469(15) 0.32359(16) 1.17923(9) 0.0582(5) Uani 1 1 d . . . . .
C32 C -1.0366(2) -0.2364(2) -0.00659(12) 0.0404(6) Uani 1 1 d D . . . .
F1 F -0.96583(14) -0.14321(13) 0.00431(9) 0.0551(5) Uani 1 1 d . . . . .
F2 F -1.09080(17) -0.24498(18) 0.03198(9) 0.0632(5) Uani 1 1 d . . . . .
C33A C -1.1259(10) -0.2591(16) -0.0653(5) 0.049(3) Uani 0.516(4) 1 d D . P A 1
F3A F -1.0863(4) -0.2751(4) -0.10823(19) 0.0517(12) Uani 0.516(4) 1 d D U P A 1
F4A F -1.2045(3) -0.3495(3) -0.0683(2) 0.0470(11) Uani 0.516(4) 1 d D U P A 1
C34A C -1.1691(16) -0.1891(11) -0.0868(7) 0.044(2) Uani 0.516(4) 1 d D U P A 1
F5A F -1.1026(4) -0.1155(4) -0.0903(3) 0.0715(17) Uani 0.516(4) 1 d . U P A 1
F6A F -1.2106(5) -0.1787(4) -0.0431(2) 0.0668(16) Uani 0.516(4) 1 d . U P A 1
F7A F -1.2534(5) -0.2336(4) -0.1317(3) 0.0558(15) Uani 0.516(4) 1 d . U P A 1
C33B C -1.1069(11) -0.2584(17) -0.0715(5) 0.049(3) Uani 0.516(4) 1 d D . P A 2
F3B F -1.0347(7) -0.2197(6) -0.1021(3) 0.0802(18) Uani 0.484(4) 1 d . U P A 2
F4B F -1.1624(7) -0.3407(4) -0.0921(3) 0.101(3) Uani 0.484(4) 1 d . U P A 2
C34B C -1.1743(16) -0.2044(11) -0.0790(7) 0.044(2) Uani 0.516(4) 1 d D U P A 2
F5B F -1.1154(5) -0.1089(5) -0.0602(3) 0.0694(18) Uani 0.484(4) 1 d . U P A 2
F6B F -1.2464(6) -0.2323(7) -0.0616(5) 0.112(3) Uani 0.484(4) 1 d . U P A 2
F7B F -1.2119(8) -0.2067(7) -0.1411(4) 0.095(3) Uani 0.484(4) 1 d . U P A 2
C72 C 0.1297(2) 0.3993(2) 0.48851(13) 0.0412(7) Uani 1 1 d D . . . .
F21 F 0.16367(16) 0.48336(16) 0.52430(9) 0.0587(5) Uani 1 1 d . . . . .
F22 F 0.04527(14) 0.33535(15) 0.50157(9) 0.0521(5) Uani 1 1 d . . . . .
C73A C 0.0915(6) 0.4192(4) 0.4264(2) 0.0400(15) Uani 0.715(7) 1 d D . P B 1
F23A F 0.1739(2) 0.4885(3) 0.41678(14) 0.0525(11) Uani 0.715(7) 1 d D U P B 1
F24A F 0.0643(4) 0.3404(4) 0.39053(15) 0.0690(12) Uani 0.715(7) 1 d D U P B 1
C74A C -0.0001(6) 0.4446(4) 0.4107(4) 0.0462(17) Uani 0.715(7) 1 d D . P B 1
F25A F 0.0256(3) 0.5244(3) 0.44062(19) 0.0733(12) Uani 0.715(7) 1 d . U P B 1
F26A F -0.0867(5) 0.3734(5) 0.4148(3) 0.090(2) Uani 0.715(7) 1 d . U P B 1
F27A F -0.0234(4) 0.4530(4) 0.35443(18) 0.0592(10) Uani 0.715(7) 1 d . U P B 1
C73B C 0.0825(19) 0.3904(16) 0.4220(7) 0.0400(15) Uani 0.285(7) 1 d D . P B 2
F23B F 0.1519(7) 0.4244(9) 0.3950(4) 0.070(3) Uani 0.285(7) 1 d . U P B 2
F24B F 0.0233(9) 0.2969(8) 0.3898(4) 0.060(3) Uani 0.285(7) 1 d . U P B 2
C74B C -0.0098(18) 0.4149(13) 0.4023(12) 0.0462(17) Uani 0.285(7) 1 d D . P B 2
F25B F 0.0496(17) 0.5116(16) 0.4200(9) 0.143(7) Uani 0.285(7) 1 d . U P B 2
F26B F -0.0771(8) 0.3951(8) 0.4296(4) 0.036(2) Uani 0.285(7) 1 d . U P B 2
F27B F -0.0427(11) 0.4130(9) 0.3468(6) 0.077(4) Uani 0.285(7) 1 d . U P B 2
O1 O -0.77846(14) -0.16947(13) 0.02709(7) 0.0307(4) Uani 1 1 d . . . . .
O2 O -0.20653(14) 0.00760(14) 0.49689(7) 0.0357(4) Uani 1 1 d . . . . .
O3 O -0.38365(14) -0.30296(13) 0.50650(7) 0.0308(4) Uani 1 1 d . . . . .
O4 O -1.03251(15) -0.38736(16) 0.08883(8) 0.0463(5) Uani 1 1 d . . . . .
O11 O 0.38065(14) 0.50578(13) 0.58225(7) 0.0307(4) Uani 1 1 d . . . . .
O12 O 0.70154(14) 0.32328(13) 1.02601(7) 0.0314(4) Uani 1 1 d . . . . .
O13 O 0.36125(16) 0.11746(14) 1.00589(8) 0.0404(5) Uani 1 1 d . . . . .
O14 O 0.12829(14) 0.19872(13) 0.52722(7) 0.0319(4) Uani 1 1 d . . . . .
N1 N -0.90477(16) -0.27423(15) 0.06061(8) 0.0275(4) Uani 1 1 d . . . . .
N3 N -0.53096(19) -0.04936(17) 0.05843(10) 0.0365(5) Uani 1 1 d . . . . .
N4 N -0.18896(19) 0.15558(16) 0.41892(10) 0.0378(5) Uani 1 1 d . . . . .
N5 N -0.57725(18) -0.49735(16) 0.43814(9) 0.0325(5) Uani 1 1 d . . . . .
N6 N -1.08738(19) -0.4511(2) 0.19913(11) 0.0481(7) Uani 1 1 d . . . . .
N11 N 0.25226(16) 0.35340(15) 0.55791(8) 0.0259(4) Uani 1 1 d . . . . .
N12 N 0.52914(17) 0.22545(15) 1.01518(8) 0.0281(4) Uani 1 1 d . . . . .
N13 N 0.5644(2) 0.65371(17) 0.68145(10) 0.0393(5) Uani 1 1 d . . . . .
N14 N 0.85049(18) 0.44649(17) 0.96107(10) 0.0348(5) Uani 1 1 d . . . . .
N15 N 0.1276(2) 0.0368(2) 0.92670(12) 0.0535(7) Uani 1 1 d . . . . .
N16 N 0.05582(18) -0.00040(16) 0.56702(9) 0.0355(5) Uani 1 1 d . . . . .
C1 C -0.80003(19) -0.20860(17) 0.06811(10) 0.0253(5) Uani 1 1 d . . . . .
C2 C -0.72270(18) -0.19128(16) 0.12482(9) 0.0224(4) Uani 1 1 d . . . . .
C3 C -0.61310(19) -0.12938(16) 0.13561(10) 0.0227(4) Uani 1 1 d . . . . .
C4 C -0.53919(18) -0.10945(16) 0.19052(10) 0.0228(4) Uani 1 1 d . . . . .
C5 C -0.56987(18) -0.14798(16) 0.23850(10) 0.0224(4) Uani 1 1 d . . . . .
C6 C -0.50127(18) -0.12205(16) 0.29835(9) 0.0230(4) Uani 1 1 d . . . . .
C7 C -0.41709(19) -0.02947(17) 0.32563(10) 0.0252(5) Uani 1 1 d . . . . .
C8 C -0.34481(19) -0.01352(17) 0.38039(10) 0.0258(5) Uani 1 1 d . . . . .
C9 C -0.35481(18) -0.08826(17) 0.41305(10) 0.0239(5) Uani 1 1 d . . . . .
C10 C -0.28136(19) -0.06991(18) 0.47144(10) 0.0271(5) Uani 1 1 d . . . . .
C11 C -0.38213(18) -0.23951(18) 0.47813(10) 0.0260(5) Uani 1 1 d . . . . .
C12 C -0.45896(18) -0.25303(17) 0.42198(10) 0.0232(4) Uani 1 1 d . . . . .
C13 C -0.54666(18) -0.34346(17) 0.39647(10) 0.0231(4) Uani 1 1 d . . . . .
C14 C -0.62363(18) -0.35560(17) 0.34439(10) 0.0237(5) Uani 1 1 d . . . . .
C15 C -0.61894(18) -0.27778(16) 0.31535(9) 0.0224(4) Uani 1 1 d . . . . .
C16 C -0.70364(18) -0.28033(16) 0.26725(9) 0.0231(4) Uani 1 1 d . . . . .
C17 C -0.81403(19) -0.33456(17) 0.25876(10) 0.0261(5) Uani 1 1 d . . . . .
C18 C -0.89107(19) -0.34904(18) 0.20598(10) 0.0269(5) Uani 1 1 d . . . . .
C19 C -0.86091(19) -0.30589(17) 0.15897(10) 0.0250(5) Uani 1 1 d . . . . .
C20 C -0.9394(2) -0.32737(19) 0.10231(10) 0.0313(5) Uani 1 1 d . . . . .
C21 C -0.75397(18) -0.23952(16) 0.16932(9) 0.0223(4) Uani 1 1 d . . . . .
C22 C -0.67580(18) -0.22192(16) 0.22526(9) 0.0213(4) Uani 1 1 d . . . . .
C23 C -0.52106(18) -0.19289(16) 0.33427(9) 0.0220(4) Uani 1 1 d . . . . .
C24 C -0.44365(18) -0.17785(17) 0.39041(9) 0.0225(4) Uani 1 1 d . . . . .
C25 C -0.57328(19) -0.08749(17) 0.09005(10) 0.0265(5) Uani 1 1 d . . . . .
C26 C -0.2584(2) 0.08093(18) 0.40343(10) 0.0298(5) Uani 1 1 d . . . . .
C27 C -0.55900(19) -0.42659(18) 0.42234(10) 0.0263(5) Uani 1 1 d . . . . .
C28 C -1.0011(2) -0.4049(2) 0.20056(11) 0.0335(6) Uani 1 1 d . . . . .
C31 C -0.9818(2) -0.2985(2) 0.00184(10) 0.0337(6) Uani 1 1 d . . . . .
H31A H -1.0359 -0.3654 -0.0050 0.040 Uiso 1 1 calc R U . . .
H31B H -0.9446 -0.2920 -0.0273 0.040 Uiso 1 1 calc R U . . .
C41 C 0.34169(18) 0.42870(18) 0.59784(10) 0.0255(5) Uani 1 1 d . . . . .
C42 C 0.38038(18) 0.40965(17) 0.65549(10) 0.0232(4) Uani 1 1 d . . . . .
C43 C 0.46532(18) 0.48400(16) 0.70064(10) 0.0232(4) Uani 1 1 d . . . . .
C44 C 0.50044(18) 0.46705(17) 0.75640(10) 0.0235(4) Uani 1 1 d . . . . .
C45 C 0.45781(18) 0.37404(16) 0.76979(9) 0.0218(4) Uani 1 1 d . . . . .
C46 C 0.50118(18) 0.34671(16) 0.82292(9) 0.0212(4) Uani 1 1 d . . . . .
C47 C 0.61149(18) 0.38553(16) 0.85577(9) 0.0222(4) Uani 1 1 d . . . . .
C48 C 0.64595(18) 0.36569(16) 0.91073(9) 0.0224(4) Uani 1 1 d . . . . .
C49 C 0.57169(19) 0.30403(16) 0.93572(9) 0.0240(5) Uani 1 1 d . . . . .
C50 C 0.6078(2) 0.28736(17) 0.99432(10) 0.0255(5) Uani 1 1 d . . . . .
C51 C 0.4210(2) 0.17242(18) 0.98266(10) 0.0300(5) Uani 1 1 d . . . . .
C52 C 0.3878(2) 0.18855(17) 0.92349(10) 0.0261(5) Uani 1 1 d . . . . .
C53 C 0.2786(2) 0.14429(18) 0.88883(10) 0.0280(5) Uani 1 1 d . . . . .
C54 C 0.24706(19) 0.15767(17) 0.83177(10) 0.0256(5) Uani 1 1 d . . . . .
C55 C 0.32258(18) 0.21346(16) 0.80531(9) 0.0223(4) Uani 1 1 d . . . . .
C56 C 0.29934(18) 0.21744(17) 0.74426(9) 0.0224(4) Uani 1 1 d . . . . .
C57 C 0.22205(18) 0.14023(16) 0.69817(10) 0.0227(4) Uani 1 1 d . . . . .
C58 C 0.19212(18) 0.15326(17) 0.64085(9) 0.0240(5) Uani 1 1 d . . . . .
C59 C 0.23938(18) 0.24535(17) 0.62635(9) 0.0231(4) Uani 1 1 d . . . . .
C60 C 0.20143(18) 0.26109(18) 0.56802(10) 0.0258(5) Uani 1 1 d . . . . .
C61 C 0.32668(18) 0.31959(17) 0.66912(9) 0.0221(4) Uani 1 1 d . . . . .
C62 C 0.36219(18) 0.30343(16) 0.72770(9) 0.0213(4) Uani 1 1 d . . . . .
C63 C 0.42895(18) 0.27175(16) 0.84311(9) 0.0219(4) Uani 1 1 d . . . . .
C64 C 0.46327(19) 0.25465(16) 0.90140(9) 0.0228(4) Uani 1 1 d . . . . .
C65 C 0.5178(2) 0.57874(18) 0.68951(10) 0.0284(5) Uani 1 1 d . . . . .
C66 C 0.7596(2) 0.40865(17) 0.94053(10) 0.0253(5) Uani 1 1 d . . . . .
C67 C 0.1964(2) 0.0860(2) 0.91176(11) 0.0366(6) Uani 1 1 d . . . . .
C69 C 0.11586(19) 0.07067(18) 0.59747(10) 0.0275(5) Uani 1 1 d . . . . .
C71 C 0.2173(2) 0.3707(2) 0.49854(10) 0.0307(5) Uani 1 1 d . . . . .
H71A H 0.1922 0.3125 0.4703 0.037 Uiso 1 1 calc R U . . .
H71B H 0.2789 0.4213 0.4909 0.037 Uiso 1 1 calc R U . . .
C75 C 0.5656(2) 0.20697(19) 1.07390(10) 0.0345(6) Uani 1 1 d . . . . .
H75A H 0.6377 0.2117 1.0817 0.041 Uiso 1 1 calc R U . . .
H75B H 0.5171 0.1417 1.0762 0.041 Uiso 1 1 calc R U . . .
C76 C 0.5690(2) 0.2761(2) 1.12023(11) 0.0394(6) Uani 1 1 d . . . . .
O101 O 0.41129(17) 0.68842(15) 0.52064(9) 0.0419(5) Uani 1 1 d D . . . .
C101 C 0.3491(3) 0.7080(2) 0.53472(13) 0.0430(7) Uani 1 1 d D . . . .
C102 C 0.3503(4) 0.7148(3) 0.59666(14) 0.0650(11) Uani 1 1 d D . . . .
H10A H 0.3379 0.7685 0.6067 0.098 Uiso 1 1 calc R U . . .
H10B H 0.4198 0.7242 0.6227 0.098 Uiso 1 1 calc R U . . .
H10C H 0.2941 0.6562 0.6012 0.098 Uiso 1 1 calc R U . . .
C103 C 0.2644(4) 0.7218(4) 0.49071(15) 0.0705(12) Uani 1 1 d D . . . .
H10D H 0.1943 0.6779 0.4925 0.106 Uiso 1 1 calc R U . . .
H10E H 0.2673 0.7094 0.4514 0.106 Uiso 1 1 calc R U . . .
H10F H 0.2759 0.7870 0.4993 0.106 Uiso 1 1 calc R U . . .
O201 O -0.018(3) 0.2112(19) 0.5913(7) 0.053(5) Uani 0.512(17) 1 d D . P C 1
C201 C 0.0022(6) 0.2471(6) 0.6408(3) 0.0351(19) Uiso 0.512(17) 1 d D . P C 1
C202 C 0.0928(6) 0.3463(7) 0.6656(4) 0.053(2) Uiso 0.512(17) 1 d D . P C 1
H20A H 0.0657 0.3868 0.6794 0.079 Uiso 0.512(17) 1 calc R U P C 1
H20B H 0.1228 0.3724 0.6350 0.079 Uiso 0.512(17) 1 calc R U P C 1
H20C H 0.1484 0.3438 0.6983 0.079 Uiso 0.512(17) 1 calc R U P C 1
C203 C -0.0510(9) 0.1990(6) 0.6820(3) 0.052(2) Uiso 0.512(17) 1 d D . P C 1
H20D H -0.0387 0.2463 0.7140 0.079 Uiso 0.512(17) 1 calc R U P C 1
H20E H -0.0219 0.1564 0.6980 0.079 Uiso 0.512(17) 1 calc R U P C 1
H20F H -0.1277 0.1624 0.6615 0.079 Uiso 0.512(17) 1 calc R U P C 1
O701 O -0.024(4) 0.224(2) 0.5890(7) 0.053(5) Uani 0.488(17) 1 d D . P C 2
C701 C 0.0221(6) 0.2695(6) 0.6383(3) 0.034(2) Uiso 0.488(17) 1 d D . P C 2
C702 C 0.0936(5) 0.3713(6) 0.6520(4) 0.043(2) Uiso 0.488(17) 1 d D . P C 2
H70A H 0.0926 0.3967 0.6155 0.065 Uiso 0.488(17) 1 calc R U P C 2
H70B H 0.1663 0.3824 0.6734 0.065 Uiso 0.488(17) 1 calc R U P C 2
H70C H 0.0699 0.4031 0.6761 0.065 Uiso 0.488(17) 1 calc R U P C 2
C703 C 0.0032(10) 0.2208(6) 0.6890(3) 0.057(3) Uiso 0.488(17) 1 d D . P C 2
H70D H -0.0399 0.2409 0.7054 0.085 Uiso 0.488(17) 1 calc R U P C 2
H70E H 0.0717 0.2376 0.7191 0.085 Uiso 0.488(17) 1 calc R U P C 2
H70F H -0.0347 0.1521 0.6756 0.085 Uiso 0.488(17) 1 calc R U P C 2
O301 O 0.24820(19) 0.00620(16) 1.09966(9) 0.0465(5) Uani 1 1 d D . . . .
C301 C 0.2386(2) 0.0056(2) 1.14758(13) 0.0421(7) Uani 1 1 d D . . . .
C302 C 0.3333(3) 0.0559(4) 1.20116(16) 0.0680(11) Uani 1 1 d D . . . .
H30A H 0.3288 0.1092 1.2198 0.102 Uiso 1 1 calc R U . . .
H30B H 0.3984 0.0795 1.1904 0.102 Uiso 1 1 calc R U . . .
H30C H 0.3350 0.0120 1.2285 0.102 Uiso 1 1 calc R U . . .
C303 C 0.1330(3) -0.0470(3) 1.15604(16) 0.0600(9) Uani 1 1 d D . . . .
H30D H 0.1231 -0.0056 1.1823 0.090 Uiso 1 1 calc R U . . .
H30E H 0.1304 -0.1027 1.1733 0.090 Uiso 1 1 calc R U . . .
H30F H 0.0762 -0.0673 1.1181 0.090 Uiso 1 1 calc R U . . .
O401 O 0.71284(18) 0.51658(16) 1.03239(11) 0.0529(6) Uani 1 1 d D . . . .
C401 C 0.6844(3) 0.5725(2) 1.04632(17) 0.0563(9) Uani 1 1 d D . . . .
C402 C 0.7133(5) 0.6107(5) 1.1091(2) 0.110(2) Uani 1 1 d D . . . .
H40A H 0.7593 0.6791 1.1168 0.165 Uiso 1 1 calc R U . . .
H40B H 0.7512 0.5800 1.1335 0.165 Uiso 1 1 calc R U . . .
H40C H 0.6483 0.5981 1.1184 0.165 Uiso 1 1 calc R U . . .
C403 C 0.6194(3) 0.6066(3) 1.0016(2) 0.0709(11) Uani 1 1 d D . . . .
H40D H 0.5543 0.5954 1.0103 0.106 Uiso 1 1 calc R U . . .
H40E H 0.6005 0.5720 0.9625 0.106 Uiso 1 1 calc R U . . .
H40F H 0.6613 0.6745 1.0030 0.106 Uiso 1 1 calc R U . . .
O611 O 0.2935(3) -0.0727(2) 0.93239(16) 0.0905(11) Uani 1 1 d . . . . .
O501 O 0.9121(5) 0.3550(5) 1.1207(2) 0.0787(18) Uani 0.564(5) 1 d D . P D 1
C501 C 0.9469(5) 0.3253(5) 1.1637(3) 0.0529(16) Uani 0.564(5) 1 d D . P D 1
C502 C 1.0495(7) 0.3839(7) 1.2112(4) 0.084(3) Uani 0.564(5) 1 d D . P D 1
H50A H 1.0949 0.3521 1.2165 0.126 Uiso 0.564(5) 1 calc R U P D 1
H50B H 1.0354 0.3923 1.2478 0.126 Uiso 0.564(5) 1 calc R U P D 1
H50C H 1.0856 0.4459 1.2008 0.126 Uiso 0.564(5) 1 calc R U P D 1
C503 C 0.888(2) 0.2268(12) 1.1791(6) 0.091(3) Uani 0.564(5) 1 d D . P D 1
H50D H 0.9401 0.2049 1.1987 0.136 Uiso 0.564(5) 1 calc R U P D 1
H50E H 0.8376 0.1817 1.1432 0.136 Uiso 0.564(5) 1 calc R U P D 1
H50F H 0.8495 0.2314 1.2053 0.136 Uiso 0.564(5) 1 calc R U P D 1
O601 O 0.8863(4) 0.2516(4) 1.1397(3) 0.0551(16) Uani 0.436(5) 1 d D . P D 2
C601 C 0.918(3) 0.2536(16) 1.1926(6) 0.091(3) Uani 0.436(5) 1 d D . P D 2
C602 C 1.0086(9) 0.3404(7) 1.2338(5) 0.088(4) Uani 0.436(5) 1 d D . P D 2
H60A H 1.0242 0.3266 1.2736 0.132 Uiso 0.436(5) 1 calc R U P D 2
H60B H 0.9886 0.3921 1.2330 0.132 Uiso 0.436(5) 1 calc R U P D 2
H60C H 1.0719 0.3592 1.2218 0.132 Uiso 0.436(5) 1 calc R U P D 2
C603 C 0.8663(9) 0.1812(10) 1.2243(7) 0.131(7) Uani 0.436(5) 1 d D . P D 2
H60D H 0.8077 0.1257 1.1963 0.197 Uiso 0.436(5) 1 calc R U P D 2
H60E H 0.8381 0.2064 1.2493 0.197 Uiso 0.436(5) 1 calc R U P D 2
H60F H 0.9183 0.1630 1.2487 0.197 Uiso 0.436(5) 1 calc R U P D 2
O801 O 0.9752(4) 0.4366(4) 1.1069(2) 0.0439(14) Uani 0.436(5) 1 d . . P D 2
H80A H 1.0201 0.4550 1.0841 0.066 Uiso 0.436(5) 1 d R U P D 2
H80B H 0.9566 0.3724 1.1082 0.066 Uiso 0.436(5) 1 d R U P D 2
C150 C -0.3265(15) 0.0552(14) 0.6554(8) 0.158(7) Uani 0.471(5) 1 d D U P E -1
H15A H -0.3539 0.0790 0.6816 0.236 Uiso 0.471(5) 1 calc R U P E -1
H15B H -0.2492 0.0800 0.6730 0.236 Uiso 0.471(5) 1 calc R U P E -1
H15C H -0.3604 -0.0141 0.6493 0.236 Uiso 0.471(5) 1 calc R U P E -1
C151 C -0.3524(12) 0.0885(10) 0.5948(6) 0.106(4) Uani 0.471(5) 1 d D . P E -1
H15D H -0.2941 0.1031 0.5781 0.127 Uiso 0.471(5) 1 calc R U P E -1
H15E H -0.3642 0.1450 0.5988 0.127 Uiso 0.471(5) 1 calc R U P E -1
C152 C -0.462(2) -0.003(2) 0.5545(8) 0.216(17) Uani 0.471(5) 1 d D U P E -1
H15F H -0.4526 -0.0615 0.5519 0.260 Uiso 0.471(5) 1 calc R U P E -1
H15G H -0.5231 -0.0150 0.5681 0.260 Uiso 0.471(5) 1 calc R U P E -1
C153 C -0.4713(11) 0.0370(9) 0.4949(6) 0.114(5) Uani 0.471(5) 1 d D . P E -1
H15H H -0.4799 0.0951 0.4999 0.137 Uiso 0.471(5) 1 calc R U P E -1
H15I H -0.4046 0.0544 0.4857 0.137 Uiso 0.471(5) 1 calc R U P E -1
C154 C -0.5631(9) -0.0330(12) 0.4451(5) 0.086(4) Uani 0.471(5) 1 d D U P E -1
H15J H -0.5870 -0.0962 0.4555 0.129 Uiso 0.471(5) 1 calc R U P E -1
H15K H -0.5409 -0.0330 0.4105 0.129 Uiso 0.471(5) 1 calc R U P E -1
H15L H -0.6216 -0.0158 0.4366 0.129 Uiso 0.471(5) 1 calc R U P E -1
N2A N -0.29989(16) -0.14739(16) 0.50038(8) 0.0286(4) Uani 0.753(4) 1 d D . P F
1
C35A C -0.2218(6) -0.1310(9) 0.5577(2) 0.0343(15) Uani 0.753(4) 1 d D . P F 1
H35C H -0.2096 -0.1876 0.5614 0.041 Uiso 0.753(4) 1 calc R U P F 1
H35D H -0.1535 -0.0771 0.5596 0.041 Uiso 0.753(4) 1 calc R U P F 1
C36A C -0.2512(4) -0.1111(3) 0.6077(2) 0.0414(11) Uani 0.753(4) 1 d D . P F 1
F8A F -0.2647(3) -0.0312(2) 0.60510(12) 0.0632(8) Uani 0.753(4) 1 d D U P F 1
F9A F -0.3444(3) -0.1831(4) 0.6082(2) 0.0427(10) Uani 0.753(4) 1 d D U P F 1
C37A C -0.1682(4) -0.0939(4) 0.66772(16) 0.0529(12) Uani 0.753(4) 1 d D . P F 1
F10A F -0.0788(2) -0.0155(2) 0.67177(12) 0.0690(9) Uani 0.753(4) 1 d D U P F 1
F11A F -0.2052(4) -0.0792(4) 0.70930(13) 0.1027(15) Uani 0.753(4) 1 d D U P F 1
C38A C -0.1332(5) -0.1718(4) 0.6817(3) 0.075(2) Uani 0.753(4) 1 d D . P F 1
F12A F -0.0694(4) -0.1463(4) 0.73927(15) 0.1088(16) Uani 0.753(4) 1 d D U P F 1
F13A F -0.0739(2) -0.1716(3) 0.65072(14) 0.0568(8) Uani 0.753(4) 1 d D U P F 1
F14A F -0.2091(5) -0.2547(4) 0.6726(3) 0.130(2) Uani 0.753(4) 1 d D U P F 1
N2B N -0.29989(16) -0.14739(16) 0.50038(8) 0.0286(4) Uani 0.247(4) 1 d D . P F
2
C35B C -0.211(2) -0.141(3) 0.5507(8) 0.0343(15) Uani 0.247(4) 1 d D . P F 2
H35A H -0.1452 -0.0834 0.5528 0.041 Uiso 0.247(4) 1 calc R U P F 2
H35B H -0.1983 -0.1964 0.5447 0.041 Uiso 0.247(4) 1 calc R U P F 2
C36B C -0.2323(12) -0.1363(11) 0.6068(7) 0.0414(11) Uani 0.247(4) 1 d D . P F 2
F8B F -0.1833(10) -0.0399(8) 0.6325(6) 0.094(4) Uani 0.247(4) 1 d D U P F 2
F9B F -0.3361(14) -0.1573(12) 0.6045(10) 0.057(5) Uani 0.247(4) 1 d D U P F 2
C37B C -0.1757(11) -0.1742(10) 0.6537(5) 0.050(4) Uani 0.247(4) 1 d D . P F 2
F10B F -0.2296(8) -0.2696(6) 0.6451(4) 0.044(2) Uani 0.247(4) 1 d D U P F 2
F11B F -0.0767(17) -0.1378(19) 0.6529(14) 0.189(13) Uani 0.247(4) 1 d D U P F 2
C38B C -0.1664(10) -0.1490(10) 0.7162(6) 0.071(5) Uani 0.247(4) 1 d D U P F 2
F12B F -0.2512(8) -0.1499(8) 0.7224(4) 0.075(3) Uani 0.247(4) 1 d D U P F 2
F13B F -0.0898(12) -0.0630(10) 0.7386(7) 0.125(5) Uani 0.247(4) 1 d D U P F 2
F14B F -0.1396(13) -0.2074(10) 0.7453(6) 0.107(4) Uani 0.247(4) 1 d D U P F 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Na1 O14 150.56(9) . .
O2 Na1 O201 97.1(8) . .
O14 Na1 O201 83.7(11) . .
O2 Na1 O701 98.0(8) . .
O14 Na1 O701 85.9(12) . .
O2 Na1 N16 78.90(8) . 2_556
O14 Na1 N16 87.75(8) . 2_556
O201 Na1 N16 154.4(12) . 2_556
O701 Na1 N16 160.3(12) . 2_556
O2 Na1 N4 77.15(8) . .
O14 Na1 N4 129.94(8) . .
O201 Na1 N4 111.9(13) . .
O701 Na1 N4 106.2(13) . .
N16 Na1 N4 92.09(8) 2_556 .
O2 Na1 F22 141.18(8) . .
O14 Na1 F22 66.67(6) . .
O201 Na1 F22 69.9(7) . .
O701 Na1 F22 65.7(7) . .
N16 Na1 F22 127.88(7) 2_556 .
N4 Na1 F22 74.64(7) . .
O2 Na1 C26 57.64(7) . .
O14 Na1 C26 145.45(8) . .
O201 Na1 C26 119.7(13) . .
O701 Na1 C26 115.2(13) . .
N16 Na1 C26 79.77(7) 2_556 .
N4 Na1 C26 21.52(7) . .
F22 Na1 C26 96.12(7) . .
O3 Na2 O11 153.50(8) 1_665 .
O3 Na2 O101 83.97(7) 1_665 .
O11 Na2 O101 89.15(8) . .
O3 Na2 N5 90.71(8) 1_665 2_556
O11 Na2 N5 82.30(8) . 2_556
O101 Na2 N5 149.42(9) . 2_556
O3 Na2 N13 131.90(8) 1_665 .
O11 Na2 N13 74.47(7) . .
O101 Na2 N13 109.44(8) . .
N5 Na2 N13 96.50(8) 2_556 .
O3 Na2 F9A 66.39(12) 1_665 1_665
O11 Na2 F9A 137.01(12) . 1_665
O101 Na2 F9A 78.49(13) . 1_665
N5 Na2 F9A 126.54(12) 2_556 1_665
N13 Na2 F9A 71.41(13) . 1_665
O3 Na2 C65 148.80(8) 1_665 .
O11 Na2 C65 56.00(7) . .
O101 Na2 C65 115.33(8) . .
N5 Na2 C65 83.81(7) 2_556 .
N13 Na2 C65 21.08(7) . .
F9A Na2 C65 92.49(13) 1_665 .
O13 Na3 O301 93.85(9) . .
O13 Na3 O1 136.81(9) . 1_656
O301 Na3 O1 83.45(8) . 1_656
O13 Na3 O611 82.42(10) . .
O301 Na3 O611 149.05(13) . .
O1 Na3 O611 78.76(11) 1_656 .
O13 Na3 N15 79.00(9) . .
O301 Na3 N15 119.40(11) . .
O1 Na3 N15 138.94(10) 1_656 .
O611 Na3 N15 90.18(13) . .
O13 Na3 F1 152.66(9) . 1_656
O301 Na3 F1 78.38(8) . 1_656
O1 Na3 F1 68.94(7) 1_656 1_656
O611 Na3 F1 117.41(10) . 1_656
N15 Na3 F1 82.14(8) . 1_656
O13 Na3 C67 59.55(8) . .
O301 Na3 C67 127.03(9) . .
O1 Na3 C67 147.95(9) 1_656 .
O611 Na3 C67 77.17(12) . .
N15 Na3 C67 22.48(8) . .
F1 Na3 C67 104.39(8) 1_656 .
O801 Na4 O4 82.69(16) . 1_766
O801 Na4 O12 107.11(16) . .
O4 Na4 O12 157.27(9) 1_766 .
O801 Na4 O401 168.34(17) . .
O4 Na4 O401 87.31(9) 1_766 .
O12 Na4 O401 80.23(8) . .
O4 Na4 O501 113.48(18) 1_766 .
O12 Na4 O501 81.83(18) . .
O401 Na4 O501 158.43(18) . .
O801 Na4 N14 90.20(15) . .
O4 Na4 N14 85.62(8) 1_766 .
O12 Na4 N14 74.12(7) . .
O401 Na4 N14 83.04(8) . .
O501 Na4 N14 103.43(14) . .
O801 Na4 N6 81.48(15) . 1_766
O4 Na4 N6 71.37(8) 1_766 1_766
O12 Na4 N6 129.54(8) . 1_766
O401 Na4 N6 101.02(9) . 1_766
O501 Na4 N6 81.42(15) . 1_766
N14 Na4 N6 156.29(8) . 1_766
O801 Na4 C66 107.21(15) . .
O4 Na4 C66 100.93(8) 1_766 .
O12 Na4 C66 56.85(7) . .
O401 Na4 C66 68.78(8) . .
O501 Na4 C66 110.47(15) . .
N14 Na4 C66 21.69(7) . .
N6 Na4 C66 167.92(9) 1_766 .
O801 Na4 H80A 19.1 . .
O4 Na4 H80A 73.1 1_766 .
O12 Na4 H80A 109.6 . .
O401 Na4 H80A 150.1 . .
N14 Na4 H80A 73.3 . .
N6 Na4 H80A 94.0 1_766 .
C66 Na4 H80A 92.5 . .
O801 Na4 H80B 19.2 . .
O4 Na4 H80B 101.9 1_766 .
O12 Na4 H80B 89.0 . .
O401 Na4 H80B 168.8 . .
N14 Na4 H80B 91.3 . .
N6 Na4 H80B 88.0 1_766 .
C66 Na4 H80B 102.9 . .
H80A Na4 H80B 33.1 . .
F33 C78 F32 107.4(4) . .
F33 C78 F34 108.1(3) . .
F32 C78 F34 107.6(4) . .
F33 C78 C77 112.2(4) . .
F32 C78 C77 112.3(3) . .
F34 C78 C77 109.0(3) . .
F31 C77 F30 109.1(3) . .
F31 C77 C78 107.3(3) . .
F30 C77 C78 107.6(3) . .
F31 C77 C76 108.0(2) . .
F30 C77 C76 107.8(3) . .
C78 C77 C76 116.8(3) . .
F1 C32 F2 105.0(2) . .
F1 C32 C31 111.9(2) . .
F2 C32 C31 111.0(2) . .
F1 C32 C33A 109.5(8) . .
F2 C32 C33A 101.0(6) . .
C31 C32 C33A 117.3(9) . .
F1 C32 C33B 106.0(8) . .
F2 C32 C33B 113.8(6) . .
C31 C32 C33B 109.0(9) . .
C32 F1 Na3 141.80(18) . 1_454
F3A C33A F4A 101.3(15) . .
F3A C33A C34A 104.0(13) . .
F4A C33A C34A 114.0(10) . .
F3A C33A C32 105.7(9) . .
F4A C33A C32 106.2(10) . .
C34A C33A C32 123.1(16) . .
F5A C34A F7A 118.2(13) . .
F5A C34A F6A 111.3(14) . .
F7A C34A F6A 102.7(15) . .
F5A C34A C33A 113.6(18) . .
F7A C34A C33A 108.1(11) . .
F6A C34A C33A 101.1(11) . .
F4B C33B F3B 108.5(15) . .
F4B C33B C34B 110.6(12) . .
F3B C33B C34B 107.3(15) . .
F4B C33B C32 115.7(14) . .
F3B C33B C32 104.9(9) . .
C34B C33B C32 109.4(13) . .
F6B C34B F5B 109.4(17) . .
F6B C34B F7B 109.4(15) . .
F5B C34B F7B 99.8(10) . .
F6B C34B C33B 117.8(13) . .
F5B C34B C33B 113.8(17) . .
F7B C34B C33B 104.9(13) . .
F22 C72 F21 105.7(2) . .
F22 C72 C71 111.9(2) . .
F21 C72 C71 110.8(2) . .
F22 C72 C73B 102.0(10) . .
F21 C72 C73B 119.2(8) . .
C71 C72 C73B 106.9(9) . .
F22 C72 C73A 109.7(4) . .
F21 C72 C73A 103.6(3) . .
C71 C72 C73A 114.4(4) . .
C72 F22 Na1 136.24(19) . .
F23A C73A F24A 107.5(6) . .
F23A C73A C74A 107.8(4) . .
F24A C73A C74A 109.1(5) . .
F23A C73A C72 108.5(5) . .
F24A C73A C72 104.8(4) . .
C74A C73A C72 118.8(6) . .
F25A C74A F26A 114.3(8) . .
F25A C74A F27A 107.5(5) . .
F26A C74A F27A 105.6(6) . .
F25A C74A C73A 111.3(5) . .
F26A C74A C73A 109.5(6) . .
F27A C74A C73A 108.3(7) . .
F23B C73B F24B 99.1(15) . .
F23B C73B C74B 114.2(16) . .
F24B C73B C74B 94.4(14) . .
F23B C73B C72 115.2(15) . .
F24B C73B C72 115.7(13) . .
C74B C73B C72 115.3(17) . .
F26B C74B F27B 118.1(19) . .
F26B C74B F25B 102(2) . .
F27B C74B F25B 98.3(18) . .
F26B C74B C73B 121(2) . .
F27B C74B C73B 114(2) . .
F25B C74B C73B 96.9(17) . .
C1 O1 Na3 130.43(17) . 1_454
C10 O2 Na1 149.46(18) . .
C11 O3 Na2 133.67(16) . 1_445
C20 O4 Na4 152.1(2) . 1_344
C41 O11 Na2 149.25(16) . .
C50 O12 Na4 143.06(17) . .
C51 O13 Na3 150.48(19) . .
C60 O14 Na1 133.68(17) . .
C1 N1 C20 125.59(19) . .
C1 N1 C31 116.8(2) . .
C20 N1 C31 117.1(2) . .
C26 N4 Na1 102.23(18) . .
C27 N5 Na2 137.7(2) . 2_556
C28 N6 Na4 93.71(19) . 1_344
C41 N11 C60 125.75(19) . .
C41 N11 C71 116.3(2) . .
C60 N11 C71 117.5(2) . .
C50 N12 C51 125.72(19) . .
C50 N12 C75 116.4(2) . .
C51 N12 C75 117.5(2) . .
C65 N13 Na2 101.48(19) . .
C66 N14 Na4 92.79(18) . .
C67 N15 Na3 98.2(2) . .
C69 N16 Na1 140.0(2) . 2_556
O1 C1 N1 119.6(2) . .
O1 C1 C2 124.0(2) . .
N1 C1 C2 116.4(2) . .
C21 C2 C3 119.1(2) . .
C21 C2 C1 120.4(2) . .
C3 C2 C1 120.4(2) . .
C4 C3 C2 120.7(2) . .
C4 C3 C25 117.1(2) . .
C2 C3 C25 122.2(2) . .
C3 C4 C5 121.6(2) . .
C3 C4 Cl1 117.71(18) . .
C5 C4 Cl1 120.05(17) . .
C4 C5 C22 116.9(2) . .
C4 C5 C6 125.4(2) . .
C22 C5 C6 117.6(2) . .
C23 C6 C7 117.1(2) . .
C23 C6 C5 117.7(2) . .
C7 C6 C5 125.2(2) . .
C8 C7 C6 121.5(2) . .
C8 C7 Cl2 117.54(18) . .
C6 C7 Cl2 120.16(17) . .
C7 C8 C9 120.9(2) . .
C7 C8 C26 118.1(2) . .
C9 C8 C26 121.1(2) . .
C24 C9 C8 119.2(2) . .
C24 C9 C10 120.1(2) . .
C8 C9 C10 120.4(2) . .
O2 C10 N2A 119.0(2) . .
O2 C10 C9 125.1(2) . .
N2A C10 C9 115.9(2) . .
O3 C11 N2A 119.2(2) . .
O3 C11 C12 124.6(2) . .
N2A C11 C12 116.2(2) . .
C24 C12 C13 119.6(2) . .
C24 C12 C11 120.0(2) . .
C13 C12 C11 120.3(2) . .
C14 C13 C12 120.5(2) . .
C14 C13 C27 116.8(2) . .
C12 C13 C27 122.6(2) . .
C13 C14 C15 121.2(2) . .
C13 C14 Cl3 117.75(18) . .
C15 C14 Cl3 120.51(17) . .
C23 C15 C14 117.3(2) . .
C23 C15 C16 117.9(2) . .
C14 C15 C16 124.7(2) . .
C17 C16 C22 117.1(2) . .
C17 C16 C15 125.1(2) . .
C22 C16 C15 117.8(2) . .
C18 C17 C16 121.7(2) . .
C18 C17 Cl4 118.45(18) . .
C16 C17 Cl4 119.24(17) . .
C17 C18 C19 120.0(2) . .
C17 C18 C28 118.6(2) . .
C19 C18 C28 121.3(2) . .
C21 C19 C18 119.2(2) . .
C21 C19 C20 120.4(2) . .
C18 C19 C20 120.4(2) . .
O4 C20 N1 119.1(2) . .
O4 C20 C19 124.6(2) . .
N1 C20 C19 116.3(2) . .
C19 C21 C2 120.6(2) . .
C19 C21 C22 119.8(2) . .
C2 C21 C22 119.6(2) . .
C16 C22 C5 120.0(2) . .
C16 C22 C21 119.6(2) . .
C5 C22 C21 120.4(2) . .
C15 C23 C6 120.0(2) . .
C15 C23 C24 119.7(2) . .
C6 C23 C24 120.3(2) . .
C9 C24 C12 121.3(2) . .
C9 C24 C23 119.6(2) . .
C12 C24 C23 119.2(2) . .
N3 C25 C3 172.6(3) . .
N4 C26 C8 176.4(3) . .
N4 C26 Na1 56.25(15) . .
C8 C26 Na1 125.06(16) . .
N5 C27 C13 173.3(3) . .
N6 C28 C18 176.2(3) . .
N1 C31 C32 111.9(2) . .
N1 C31 H31A 109.2 . .
C32 C31 H31A 109.2 . .
N1 C31 H31B 109.2 . .
C32 C31 H31B 109.2 . .
H31A C31 H31B 107.9 . .
O11 C41 N11 118.8(2) . .
O11 C41 C42 124.9(2) . .
N11 C41 C42 116.3(2) . .
C61 C42 C43 119.4(2) . .
C61 C42 C41 119.9(2) . .
C43 C42 C41 120.4(2) . .
C44 C43 C42 120.8(2) . .
C44 C43 C65 118.0(2) . .
C42 C43 C65 121.2(2) . .
C43 C44 C45 121.3(2) . .
C43 C44 Cl11 118.11(18) . .
C45 C44 Cl11 119.84(17) . .
C44 C45 C62 117.18(19) . .
C44 C45 C46 125.2(2) . .
C62 C45 C46 117.6(2) . .
C47 C46 C63 117.12(19) . .
C47 C46 C45 125.1(2) . .
C63 C46 C45 117.7(2) . .
C48 C47 C46 121.5(2) . .
C48 C47 Cl12 117.90(18) . .
C46 C47 Cl12 119.95(16) . .
C47 C48 C49 120.6(2) . .
C47 C48 C66 117.3(2) . .
C49 C48 C66 122.1(2) . .
C64 C49 C48 119.2(2) . .
C64 C49 C50 120.3(2) . .
C48 C49 C50 120.3(2) . .
O12 C50 N12 119.1(2) . .
O12 C50 C49 124.6(2) . .
N12 C50 C49 116.3(2) . .
O13 C51 N12 118.8(2) . .
O13 C51 C52 124.7(2) . .
N12 C51 C52 116.5(2) . .
C64 C52 C53 119.2(2) . .
C64 C52 C51 120.0(2) . .
C53 C52 C51 120.6(2) . .
C54 C53 C52 120.6(2) . .
C54 C53 C67 117.5(2) . .
C52 C53 C67 121.8(2) . .
C53 C54 C55 121.5(2) . .
C53 C54 Cl13 117.87(19) . .
C55 C54 Cl13 119.79(17) . .
C54 C55 C63 117.14(19) . .
C54 C55 C56 125.0(2) . .
C63 C55 C56 117.8(2) . .
C57 C56 C55 125.0(2) . .
C57 C56 C62 117.17(19) . .
C55 C56 C62 117.7(2) . .
C58 C57 C56 121.5(2) . .
C58 C57 Cl14 117.49(18) . .
C56 C57 Cl14 120.48(17) . .
C57 C58 C59 120.2(2) . .
C57 C58 C69 117.2(2) . .
C59 C58 C69 122.6(2) . .
C61 C59 C58 119.3(2) . .
C61 C59 C60 120.2(2) . .
C58 C59 C60 120.4(2) . .
O14 C60 N11 119.3(2) . .
O14 C60 C59 124.3(2) . .
N11 C60 C59 116.4(2) . .
C59 C61 C42 121.1(2) . .
C59 C61 C62 119.6(2) . .
C42 C61 C62 119.3(2) . .
C45 C62 C56 119.98(19) . .
C45 C62 C61 120.4(2) . .
C56 C62 C61 119.6(2) . .
C46 C63 C55 120.04(19) . .
C46 C63 C64 120.0(2) . .
C55 C63 C64 119.9(2) . .
C49 C64 C52 121.0(2) . .
C49 C64 C63 119.6(2) . .
C52 C64 C63 119.5(2) . .
N13 C65 C43 176.4(3) . .
N13 C65 Na2 57.44(16) . .
C43 C65 Na2 122.95(16) . .
N14 C66 C48 175.1(3) . .
N14 C66 Na4 65.52(16) . .
C48 C66 Na4 118.15(15) . .
N15 C67 C53 176.0(3) . .
N15 C67 Na3 59.31(18) . .
C53 C67 Na3 122.89(18) . .
N16 C69 C58 173.3(3) . .
N11 C71 C72 112.9(2) . .
N11 C71 H71A 109.0 . .
C72 C71 H71A 109.0 . .
N11 C71 H71B 109.0 . .
C72 C71 H71B 109.0 . .
H71A C71 H71B 107.8 . .
N12 C75 C76 111.8(2) . .
N12 C75 H75A 109.2 . .
C76 C75 H75A 109.2 . .
N12 C75 H75B 109.2 . .
C76 C75 H75B 109.2 . .
H75A C75 H75B 107.9 . .
F28 C76 F29 106.2(3) . .
F28 C76 C75 111.7(3) . .
F29 C76 C75 112.2(2) . .
F28 C76 C77 108.3(2) . .
F29 C76 C77 107.0(3) . .
C75 C76 C77 111.1(2) . .
C101 O101 Na2 133.67(19) . .
O101 C101 C102 121.2(3) . .
O101 C101 C103 121.6(3) . .
C102 C101 C103 117.1(3) . .
C101 C102 H10A 109.5 . .
C101 C102 H10B 109.5 . .
H10A C102 H10B 109.5 . .
C101 C102 H10C 109.5 . .
H10A C102 H10C 109.5 . .
H10B C102 H10C 109.5 . .
C101 C103 H10D 109.5 . .
C101 C103 H10E 109.5 . .
H10D C103 H10E 109.5 . .
C101 C103 H10F 109.5 . .
H10D C103 H10F 109.5 . .
H10E C103 H10F 109.5 . .
C201 O201 Na1 174(3) . .
O201 C201 C203 124.6(14) . .
O201 C201 C202 119.7(14) . .
C203 C201 C202 115.5(6) . .
C201 C202 H20A 109.5 . .
C201 C202 H20B 109.5 . .
H20A C202 H20B 109.5 . .
C201 C202 H20C 109.5 . .
H20A C202 H20C 109.5 . .
H20B C202 H20C 109.5 . .
C201 C203 H20D 109.5 . .
C201 C203 H20E 109.5 . .
H20D C203 H20E 109.5 . .
C201 C203 H20F 109.5 . .
H20D C203 H20F 109.5 . .
H20E C203 H20F 109.5 . .
C701 O701 Na1 158(4) . .
O701 C701 C702 124.0(15) . .
O701 C701 C703 119.1(15) . .
C702 C701 C703 116.9(6) . .
C701 C702 H70A 109.5 . .
C701 C702 H70B 109.5 . .
H70A C702 H70B 109.5 . .
C701 C702 H70C 109.5 . .
H70A C702 H70C 109.5 . .
H70B C702 H70C 109.5 . .
C701 C703 H70D 109.5 . .
C701 C703 H70E 109.5 . .
H70D C703 H70E 109.5 . .
C701 C703 H70F 109.5 . .
H70D C703 H70F 109.5 . .
H70E C703 H70F 109.5 . .
C301 O301 Na3 166.7(2) . .
O301 C301 C302 120.8(3) . .
O301 C301 C303 121.9(3) . .
C302 C301 C303 117.2(3) . .
C301 C302 H30A 109.5 . .
C301 C302 H30B 109.5 . .
H30A C302 H30B 109.5 . .
C301 C302 H30C 109.5 . .
H30A C302 H30C 109.5 . .
H30B C302 H30C 109.5 . .
C301 C303 H30D 109.5 . .
C301 C303 H30E 109.5 . .
H30D C303 H30E 109.5 . .
C301 C303 H30F 109.5 . .
H30D C303 H30F 109.5 . .
H30E C303 H30F 109.5 . .
C401 O401 Na4 138.0(3) . .
O401 C401 C402 120.4(4) . .
O401 C401 C403 122.0(4) . .
C402 C401 C403 117.6(3) . .
C401 C402 H40A 109.5 . .
C401 C402 H40B 109.5 . .
H40A C402 H40B 109.5 . .
C401 C402 H40C 109.5 . .
H40A C402 H40C 109.5 . .
H40B C402 H40C 109.5 . .
C401 C403 H40D 109.5 . .
C401 C403 H40E 109.5 . .
H40D C403 H40E 109.5 . .
C401 C403 H40F 109.5 . .
H40D C403 H40F 109.5 . .
H40E C403 H40F 109.5 . .
C501 O501 Na4 151.0(5) . .
O501 C501 C502 123.5(7) . .
O501 C501 C503 125.8(10) . .
C502 C501 C503 110.5(8) . .
C501 C502 H50A 109.5 . .
C501 C502 H50B 109.5 . .
H50A C502 H50B 109.5 . .
C501 C502 H50C 109.5 . .
H50A C502 H50C 109.5 . .
H50B C502 H50C 109.5 . .
C501 C503 H50D 109.5 . .
C501 C503 H50E 109.5 . .
H50D C503 H50E 109.5 . .
C501 C503 H50F 109.5 . .
H50D C503 H50F 109.5 . .
H50E C503 H50F 109.5 . .
O601 C601 C603 126.1(13) . .
O601 C601 C602 122.0(12) . .
C603 C601 C602 111.4(12) . .
C601 C602 H60A 109.5 . .
C601 C602 H60B 109.5 . .
H60A C602 H60B 109.5 . .
C601 C602 H60C 109.5 . .
H60A C602 H60C 109.5 . .
H60B C602 H60C 109.5 . .
C601 C603 H60D 109.5 . .
C601 C603 H60E 109.5 . .
H60D C603 H60E 109.5 . .
C601 C603 H60F 109.5 . .
H60D C603 H60F 109.5 . .
H60E C603 H60F 109.5 . .
Na4 O801 H80A 113.3 . .
Na4 O801 H80B 113.0 . .
H80A O801 H80B 105.9 . .
C151 C150 H15A 109.5 . .
C151 C150 H15B 109.5 . .
H15A C150 H15B 109.5 . .
C151 C150 H15C 109.5 . .
H15A C150 H15C 109.5 . .
H15B C150 H15C 109.5 . .
C150 C151 C152 102.8(14) . .
C150 C151 H15D 111.2 . .
C152 C151 H15D 111.2 . .
C150 C151 H15E 111.2 . .
C152 C151 H15E 111.2 . .
H15D C151 H15E 109.1 . .
C153 C152 C151 96.8(18) . .
C153 C152 H15F 112.4 . .
C151 C152 H15F 112.4 . .
C153 C152 H15G 112.4 . .
C151 C152 H15G 112.4 . .
H15F C152 H15G 110.0 . .
C154 C153 C152 112.1(13) . .
C154 C153 H15H 109.2 . .
C152 C153 H15H 109.2 . .
C154 C153 H15I 109.2 . .
C152 C153 H15I 109.2 . .
H15H C153 H15I 107.9 . .
C153 C154 H15J 109.5 . .
C153 C154 H15K 109.5 . .
H15J C154 H15K 109.5 . .
C153 C154 H15L 109.5 . .
H15J C154 H15L 109.5 . .
H15K C154 H15L 109.5 . .
C10 N2A C11 126.16(19) . .
C10 N2A C35A 116.2(6) . .
C11 N2A C35A 117.5(6) . .
C36A C35A N2A 115.3(4) . .
C36A C35A H35C 108.4 . .
N2A C35A H35C 108.4 . .
C36A C35A H35D 108.4 . .
N2A C35A H35D 108.4 . .
H35C C35A H35D 107.5 . .
F9A C36A F8A 107.6(4) . .
F9A C36A C35A 111.6(6) . .
F8A C36A C35A 109.9(6) . .
F9A C36A C37A 106.6(4) . .
F8A C36A C37A 106.1(4) . .
C35A C36A C37A 114.7(4) . .
C36A F9A Na2 141.7(4) . 1_445
F11A C37A F10A 108.5(4) . .
F11A C37A C36A 108.9(4) . .
F10A C37A C36A 108.3(4) . .
F11A C37A C38A 107.6(4) . .
F10A C37A C38A 105.7(4) . .
C36A C37A C38A 117.5(4) . .
F14A C38A F13A 108.9(6) . .
F14A C38A F12A 110.4(5) . .
F13A C38A F12A 106.8(5) . .
F14A C38A C37A 114.8(6) . .
F13A C38A C37A 108.7(4) . .
F12A C38A C37A 107.0(5) . .
C36B C35B H35A 109.2 . .
C36B C35B H35B 109.2 . .
H35A C35B H35B 107.9 . .
F9B C36B F8B 97.5(13) . .
F9B C36B C35B 118.0(17) . .
F8B C36B C35B 107(2) . .
F9B C36B C37B 115.0(14) . .
F8B C36B C37B 100.7(12) . .
C35B C36B C37B 114.8(15) . .
F11B C37B F10B 116.7(17) . .
F11B C37B C38B 105.4(18) . .
F10B C37B C38B 100.9(10) . .
F11B C37B C36B 105.2(17) . .
F10B C37B C36B 110.2(11) . .
C38B C37B C36B 118.9(13) . .
F12B C38B F14B 111.7(13) . .
F12B C38B F13B 106.2(13) . .
F14B C38B F13B 107.8(14) . .
F12B C38B C37B 114.0(11) . .
F14B C38B C37B 107.1(14) . .
F13B C38B C37B 110.0(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C4 1.727(2) .
Cl2 C7 1.732(2) .
Cl3 C14 1.735(2) .
Cl4 C17 1.733(2) .
Cl11 C44 1.730(2) .
Cl12 C47 1.726(2) .
Cl13 C54 1.733(2) .
Cl14 C57 1.730(2) .
Na1 O2 2.252(2) .
Na1 O14 2.254(2) .
Na1 O201 2.300(15) .
Na1 O701 2.38(2) .
Na1 N16 2.564(3) 2_556
Na1 N4 2.593(2) .
Na1 F22 2.943(2) .
Na1 C26 3.047(3) .
Na2 O3 2.2686(19) 1_665
Na2 O11 2.271(2) .
Na2 O101 2.320(2) .
Na2 N5 2.459(2) 2_556
Na2 N13 2.690(3) .
Na2 F9A 2.815(5) 1_665
Na2 C65 3.128(3) .
Na3 O13 2.243(2) .
Na3 O301 2.278(2) .
Na3 O1 2.318(2) 1_656
Na3 O611 2.393(3) .
Na3 N15 2.576(3) .
Na3 F1 2.703(2) 1_656
Na3 C67 2.965(3) .
Na4 O801 2.115(5) .
Na4 O4 2.252(2) 1_766
Na4 O12 2.256(2) .
Na4 O401 2.392(3) .
Na4 O501 2.484(5) .
Na4 N14 2.820(3) .
Na4 N6 2.941(3) 1_766
Na4 C66 3.095(2) .
Na4 H80A 2.6283 .
Na4 H80B 2.6288 .
F28 C76 1.345(4) .
F29 C76 1.351(4) .
C78 F33 1.303(5) .
C78 F32 1.317(5) .
C78 F34 1.338(4) .
C78 C77 1.527(5) .
C77 F31 1.334(4) .
C77 F30 1.342(4) .
C77 C76 1.548(4) .
C32 F1 1.358(4) .
C32 F2 1.362(4) .
C32 C31 1.503(4) .
C32 C33A 1.542(11) .
C32 C33B 1.548(11) .
F1 Na3 2.703(2) 1_454
C33A F3A 1.389(16) .
C33A F4A 1.389(19) .
C33A C34A 1.537(12) .
C34A F5A 1.185(18) .
C34A F7A 1.287(17) .
C34A F6A 1.40(2) .
C33B F4B 1.20(2) .
C33B F3B 1.402(17) .
C33B C34B 1.541(12) .
C34B F6B 1.17(2) .
C34B F5B 1.365(17) .
C34B F7B 1.440(18) .
C72 F22 1.354(3) .
C72 F21 1.375(4) .
C72 C71 1.499(4) .
C72 C73B 1.537(14) .
C72 C73A 1.544(6) .
C73A F23A 1.329(8) .
C73A F24A 1.335(7) .
C73A C74A 1.516(7) .
C74A F25A 1.283(8) .
C74A F26A 1.325(10) .
C74A F27A 1.332(10) .
C73B F23B 1.30(3) .
C73B F24B 1.42(2) .
C73B C74B 1.520(15) .
C74B F26B 1.28(3) .
C74B F27B 1.29(3) .
C74B F25B 1.38(3) .
O1 C1 1.233(3) .
O1 Na3 2.318(2) 1_454
O2 C10 1.231(3) .
O3 C11 1.233(3) .
O3 Na2 2.2686(19) 1_445
O4 C20 1.224(3) .
O4 Na4 2.252(2) 1_344
O11 C41 1.234(3) .
O12 C50 1.231(3) .
O13 C51 1.226(3) .
O14 C60 1.240(3) .
N1 C1 1.395(3) .
N1 C20 1.403(3) .
N1 C31 1.461(3) .
N3 C25 1.147(3) .
N4 C26 1.144(3) .
N5 C27 1.144(3) .
N5 Na2 2.459(2) 2_556
N6 C28 1.151(4) .
N6 Na4 2.941(3) 1_344
N11 C41 1.398(3) .
N11 C60 1.399(3) .
N11 C71 1.461(3) .
N12 C50 1.395(3) .
N12 C51 1.400(3) .
N12 C75 1.458(3) .
N13 C65 1.148(3) .
N14 C66 1.145(3) .
N15 C67 1.145(4) .
N16 C69 1.150(3) .
N16 Na1 2.564(3) 2_556
C1 C2 1.442(3) .
C2 C21 1.410(3) .
C2 C3 1.421(3) .
C3 C4 1.382(3) .
C3 C25 1.442(3) .
C4 C5 1.425(3) .
C5 C22 1.427(3) .
C5 C6 1.437(3) .
C6 C23 1.426(3) .
C6 C7 1.431(3) .
C7 C8 1.379(3) .
C8 C9 1.426(3) .
C8 C26 1.446(3) .
C9 C24 1.409(3) .
C9 C10 1.446(3) .
C10 N2A 1.399(3) .
C11 N2A 1.400(3) .
C11 C12 1.441(3) .
C12 C24 1.410(3) .
C12 C13 1.420(3) .
C13 C14 1.378(3) .
C13 C27 1.442(3) .
C14 C15 1.427(3) .
C15 C23 1.423(3) .
C15 C16 1.429(3) .
C16 C17 1.421(3) .
C16 C22 1.426(3) .
C17 C18 1.381(3) .
C18 C19 1.427(3) .
C18 C28 1.436(4) .
C19 C21 1.410(3) .
C19 C20 1.438(3) .
C21 C22 1.433(3) .
C23 C24 1.439(3) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C41 C42 1.445(3) .
C42 C61 1.411(3) .
C42 C43 1.426(3) .
C43 C44 1.382(3) .
C43 C65 1.443(3) .
C44 C45 1.426(3) .
C45 C62 1.428(3) .
C45 C46 1.435(3) .
C46 C47 1.423(3) .
C46 C63 1.426(3) .
C47 C48 1.382(3) .
C48 C49 1.418(3) .
C48 C66 1.444(3) .
C49 C64 1.409(3) .
C49 C50 1.443(3) .
C51 C52 1.446(3) .
C52 C64 1.411(3) .
C52 C53 1.418(3) .
C53 C54 1.382(3) .
C53 C67 1.441(4) .
C54 C55 1.422(3) .
C55 C63 1.427(3) .
C55 C56 1.429(3) .
C56 C57 1.429(3) .
C56 C62 1.430(3) .
C57 C58 1.383(3) .
C58 C59 1.431(3) .
C58 C69 1.438(3) .
C59 C61 1.409(3) .
C59 C60 1.437(3) .
C61 C62 1.438(3) .
C63 C64 1.435(3) .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C75 C76 1.517(4) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
O101 C101 1.206(4) .
C101 C102 1.493(4) .
C101 C103 1.494(4) .
C102 H10A 0.9800 .
C102 H10B 0.9800 .
C102 H10C 0.9800 .
C103 H10D 0.9800 .
C103 H10E 0.9800 .
C103 H10F 0.9800 .
O201 C201 1.208(11) .
C201 C203 1.472(8) .
C201 C202 1.520(9) .
C202 H20A 0.9800 .
C202 H20B 0.9800 .
C202 H20C 0.9800 .
C203 H20D 0.9800 .
C203 H20E 0.9800 .
C203 H20F 0.9800 .
O701 C701 1.214(11) .
C701 C702 1.465(9) .
C701 C703 1.500(9) .
C702 H70A 0.9800 .
C702 H70B 0.9800 .
C702 H70C 0.9800 .
C703 H70D 0.9800 .
C703 H70E 0.9800 .
C703 H70F 0.9800 .
O301 C301 1.206(4) .
C301 C302 1.490(5) .
C301 C303 1.493(5) .
C302 H30A 0.9800 .
C302 H30B 0.9800 .
C302 H30C 0.9800 .
C303 H30D 0.9800 .
C303 H30E 0.9800 .
C303 H30F 0.9800 .
O401 C401 1.204(4) .
C401 C402 1.488(6) .
C401 C403 1.507(5) .
C402 H40A 0.9800 .
C402 H40B 0.9800 .
C402 H40C 0.9800 .
C403 H40D 0.9800 .
C403 H40E 0.9800 .
C403 H40F 0.9800 .
O501 C501 1.226(7) .
C501 C502 1.488(8) .
C501 C503 1.548(11) .
C502 H50A 0.9800 .
C502 H50B 0.9800 .
C502 H50C 0.9800 .
C503 H50D 0.9800 .
C503 H50E 0.9800 .
C503 H50F 0.9800 .
O601 C601 1.226(13) .
C601 C603 1.459(13) .
C601 C602 1.504(13) .
C602 H60A 0.9800 .
C602 H60B 0.9800 .
C602 H60C 0.9800 .
C603 H60D 0.9800 .
C603 H60E 0.9800 .
C603 H60F 0.9800 .
O801 H80A 0.9348 .
O801 H80B 0.9394 .
C150 C151 1.575(16) .
C150 H15A 0.9800 .
C150 H15B 0.9800 .
C150 H15C 0.9800 .
C151 C152 1.638(19) .
C151 H15D 0.9900 .
C151 H15E 0.9900 .
C152 C153 1.592(17) .
C152 H15F 0.9900 .
C152 H15G 0.9900 .
C153 C154 1.490(15) .
C153 H15H 0.9900 .
C153 H15I 0.9900 .
C154 H15J 0.9800 .
C154 H15K 0.9800 .
C154 H15L 0.9800 .
N2A C35A 1.461(5) .
C35A C36A 1.459(6) .
C35A H35C 0.9900 .
C35A H35D 0.9900 .
C36A F9A 1.362(6) .
C36A F8A 1.364(6) .
C36A C37A 1.538(6) .
F9A Na2 2.815(5) 1_445
C37A F11A 1.326(5) .
C37A F10A 1.344(6) .
C37A C38A 1.542(8) .
C38A F14A 1.270(7) .
C38A F13A 1.297(7) .
C38A F12A 1.372(7) .
C35B C36B 1.484(18) .
C35B H35A 0.9900 .
C35B H35B 0.9900 .
C36B F9B 1.396(16) .
C36B F8B 1.411(15) .
C36B C37B 1.511(16) .
C37B F11B 1.321(18) .
C37B F10B 1.352(14) .
C37B C38B 1.503(15) .
C38B F12B 1.290(12) .
C38B F14B 1.307(12) .
C38B F13B 1.311(13) .
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_4
F33 C78 C77 F31 -170.3(3) . .
F32 C78 C77 F31 68.6(4) . .
F34 C78 C77 F31 -50.5(5) . .
F33 C78 C77 F30 -53.0(4) . .
F32 C78 C77 F30 -174.1(3) . .
F34 C78 C77 F30 66.8(4) . .
F33 C78 C77 C76 68.4(5) . .
F32 C78 C77 C76 -52.7(4) . .
F34 C78 C77 C76 -171.9(3) . .
F2 C32 F1 Na3 147.0(2) . 1_454
C31 C32 F1 Na3 26.5(4) . 1_454
C33A C32 F1 Na3 -105.2(8) . 1_454
C33B C32 F1 Na3 -92.2(8) . 1_454
F1 C32 C33A F3A 83.8(14) . .
F2 C32 C33A F3A -165.8(10) . .
C31 C32 C33A F3A -45.0(14) . .
C33B C32 C33A F3A 7(6) . .
F1 C32 C33A F4A -169.1(9) . .
F2 C32 C33A F4A -58.7(12) . .
C31 C32 C33A F4A 62.1(12) . .
C33B C32 C33A F4A 114(8) . .
F1 C32 C33A C34A -35.1(13) . .
F2 C32 C33A C34A 75.3(13) . .
C31 C32 C33A C34A -163.9(11) . .
C33B C32 C33A C34A -112(8) . .
F3A C33A C34A F5A -62.6(16) . .
F4A C33A C34A F5A -172.0(14) . .
C32 C33A C34A F5A 57.0(19) . .
F3A C33A C34A F7A 70.6(18) . .
F4A C33A C34A F7A -38.8(16) . .
C32 C33A C34A F7A -169.7(11) . .
F3A C33A C34A F6A 178.0(10) . .
F4A C33A C34A F6A 68.6(14) . .
C32 C33A C34A F6A -62.3(15) . .
F1 C32 C33B F4B 167.7(12) . .
F2 C32 C33B F4B -77.3(16) . .
C31 C32 C33B F4B 47.2(15) . .
C33A C32 C33B F4B -85(7) . .
F1 C32 C33B F3B 48.2(14) . .
F2 C32 C33B F3B 163.2(9) . .
C31 C32 C33B F3B -72.3(14) . .
C33A C32 C33B F3B 156(9) . .
F1 C32 C33B C34B -66.5(13) . .
F2 C32 C33B C34B 48.4(16) . .
C31 C32 C33B C34B 172.9(11) . .
C33A C32 C33B C34B 41(7) . .
F4B C33B C34B F6B 54.4(19) . .
F3B C33B C34B F6B 172.5(14) . .
C32 C33B C34B F6B -74.2(19) . .
F4B C33B C34B F5B -175.7(13) . .
F3B C33B C34B F5B -57.5(15) . .
C32 C33B C34B F5B 55.8(18) . .
F4B C33B C34B F7B -67.6(16) . .
F3B C33B C34B F7B 50.6(16) . .
C32 C33B C34B F7B 163.9(11) . .
F21 C72 F22 Na1 -149.54(18) . .
C71 C72 F22 Na1 -28.8(4) . .
C73B C72 F22 Na1 85.1(8) . .
C73A C72 F22 Na1 99.3(3) . .
F22 C72 C73A F23A 174.2(4) . .
F21 C72 C73A F23A 61.6(5) . .
C71 C72 C73A F23A -59.2(5) . .
C73B C72 C73A F23A -123(5) . .
F22 C72 C73A F24A -71.3(6) . .
F21 C72 C73A F24A 176.2(5) . .
C71 C72 C73A F24A 55.4(6) . .
C73B C72 C73A F24A -9(4) . .
F22 C72 C73A C74A 50.7(5) . .
F21 C72 C73A C74A -61.8(5) . .
C71 C72 C73A C74A 177.4(4) . .
C73B C72 C73A C74A 113(5) . .
F23A C73A C74A F25A -58.0(8) . .
F24A C73A C74A F25A -174.4(6) . .
C72 C73A C74A F25A 65.7(7) . .
F23A C73A C74A F26A 174.6(7) . .
F24A C73A C74A F26A 58.3(9) . .
C72 C73A C74A F26A -61.6(8) . .
F23A C73A C74A F27A 60.0(5) . .
F24A C73A C74A F27A -56.4(6) . .
C72 C73A C74A F27A -176.3(4) . .
F22 C72 C73B F23B -162.2(14) . .
F21 C72 C73B F23B 81.9(17) . .
C71 C72 C73B F23B -44.6(17) . .
C73A C72 C73B F23B 77(5) . .
F22 C72 C73B F24B -47.3(18) . .
F21 C72 C73B F24B -163.2(12) . .
C71 C72 C73B F24B 70.3(18) . .
C73A C72 C73B F24B -169(6) . .
F22 C72 C73B C74B 61.5(17) . .
F21 C72 C73B C74B -54.4(19) . .
C71 C72 C73B C74B 179.1(14) . .
C73A C72 C73B C74B -60(4) . .
F23B C73B C74B F26B -172.1(17) . .
F24B C73B C74B F26B 86(2) . .
C72 C73B C74B F26B -35(3) . .
F23B C73B C74B F27B 39(2) . .
F24B C73B C74B F27B -63.3(18) . .
C72 C73B C74B F27B 175.5(15) . .
F23B C73B C74B F25B -63(2) . .
F24B C73B C74B F25B -165.5(19) . .
C72 C73B C74B F25B 73(2) . .
Na3 O1 C1 N1 94.1(3) 1_454 .
Na3 O1 C1 C2 -86.2(3) 1_454 .
C20 N1 C1 O1 176.5(2) . .
C31 N1 C1 O1 5.1(3) . .
C20 N1 C1 C2 -3.3(4) . .
C31 N1 C1 C2 -174.7(2) . .
O1 C1 C2 C21 -179.6(2) . .
N1 C1 C2 C21 0.2(3) . .
O1 C1 C2 C3 -3.1(4) . .
N1 C1 C2 C3 176.7(2) . .
C21 C2 C3 C4 -6.1(3) . .
C1 C2 C3 C4 177.3(2) . .
C21 C2 C3 C25 171.6(2) . .
C1 C2 C3 C25 -4.9(3) . .
C2 C3 C4 C5 -1.5(3) . .
C25 C3 C4 C5 -179.3(2) . .
C2 C3 C4 Cl1 169.60(17) . .
C25 C3 C4 Cl1 -8.2(3) . .
C3 C4 C5 C22 11.8(3) . .
Cl1 C4 C5 C22 -159.06(17) . .
C3 C4 C5 C6 -171.7(2) . .
Cl1 C4 C5 C6 17.4(3) . .
C4 C5 C6 C23 -148.9(2) . .
C22 C5 C6 C23 27.5(3) . .
C4 C5 C6 C7 33.9(4) . .
C22 C5 C6 C7 -149.7(2) . .
C23 C6 C7 C8 12.6(3) . .
C5 C6 C7 C8 -170.1(2) . .
C23 C6 C7 Cl2 -156.61(18) . .
C5 C6 C7 Cl2 20.7(3) . .
C6 C7 C8 C9 -3.2(4) . .
Cl2 C7 C8 C9 166.30(19) . .
C6 C7 C8 C26 176.4(2) . .
Cl2 C7 C8 C26 -14.1(3) . .
C7 C8 C9 C24 -4.1(4) . .
C26 C8 C9 C24 176.4(2) . .
C7 C8 C9 C10 -177.3(2) . .
C26 C8 C9 C10 3.1(4) . .
Na1 O2 C10 N2A 119.2(3) . .
Na1 O2 C10 C9 -61.8(5) . .
C24 C9 C10 O2 -174.0(2) . .
C8 C9 C10 O2 -0.8(4) . .
C24 C9 C10 N2A 5.1(3) . .
C8 C9 C10 N2A 178.2(2) . .
Na2 O3 C11 N2A 102.0(2) 1_445 .
Na2 O3 C11 C12 -79.2(3) 1_445 .
O3 C11 C12 C24 -173.3(2) . .
N2A C11 C12 C24 5.5(3) . .
O3 C11 C12 C13 2.7(4) . .
N2A C11 C12 C13 -178.5(2) . .
C24 C12 C13 C14 -7.7(3) . .
C11 C12 C13 C14 176.3(2) . .
C24 C12 C13 C27 171.0(2) . .
C11 C12 C13 C27 -5.0(3) . .
C12 C13 C14 C15 -1.4(3) . .
C27 C13 C14 C15 179.8(2) . .
C12 C13 C14 Cl3 170.32(17) . .
C27 C13 C14 Cl3 -8.5(3) . .
C13 C14 C15 C23 14.2(3) . .
Cl3 C14 C15 C23 -157.33(17) . .
C13 C14 C15 C16 -168.5(2) . .
Cl3 C14 C15 C16 19.9(3) . .
C23 C15 C16 C17 -149.9(2) . .
C14 C15 C16 C17 32.9(4) . .
C23 C15 C16 C22 28.2(3) . .
C14 C15 C16 C22 -149.1(2) . .
C22 C16 C17 C18 15.5(4) . .
C15 C16 C17 C18 -166.5(2) . .
C22 C16 C17 Cl4 -155.64(18) . .
C15 C16 C17 Cl4 22.4(3) . .
C16 C17 C18 C19 -2.6(4) . .
Cl4 C17 C18 C19 168.60(19) . .
C16 C17 C18 C28 179.8(2) . .
Cl4 C17 C18 C28 -9.0(3) . .
C17 C18 C19 C21 -7.8(4) . .
C28 C18 C19 C21 169.7(2) . .
C17 C18 C19 C20 174.3(2) . .
C28 C18 C19 C20 -8.2(4) . .
Na4 O4 C20 N1 119.8(4) 1_344 .
Na4 O4 C20 C19 -60.7(5) 1_344 .
C1 N1 C20 O4 -175.1(3) . .
C31 N1 C20 O4 -3.8(4) . .
C1 N1 C20 C19 5.4(4) . .
C31 N1 C20 C19 176.7(2) . .
C21 C19 C20 O4 176.1(3) . .
C18 C19 C20 O4 -6.1(4) . .
C21 C19 C20 N1 -4.4(4) . .
C18 C19 C20 N1 173.4(2) . .
C18 C19 C21 C2 -176.1(2) . .
C20 C19 C21 C2 1.7(4) . .
C18 C19 C21 C22 4.9(3) . .
C20 C19 C21 C22 -177.3(2) . .
C3 C2 C21 C19 -176.0(2) . .
C1 C2 C21 C19 0.5(3) . .
C3 C2 C21 C22 2.9(3) . .
C1 C2 C21 C22 179.5(2) . .
C17 C16 C22 C5 163.5(2) . .
C15 C16 C22 C5 -14.7(3) . .
C17 C16 C22 C21 -18.1(3) . .
C15 C16 C22 C21 163.7(2) . .
C4 C5 C22 C16 163.6(2) . .
C6 C5 C22 C16 -13.1(3) . .
C4 C5 C22 C21 -14.8(3) . .
C6 C5 C22 C21 168.5(2) . .
C19 C21 C22 C16 8.3(3) . .
C2 C21 C22 C16 -170.7(2) . .
C19 C21 C22 C5 -173.3(2) . .
C2 C21 C22 C5 7.7(3) . .
C14 C15 C23 C6 163.8(2) . .
C16 C15 C23 C6 -13.7(3) . .
C14 C15 C23 C24 -18.0(3) . .
C16 C15 C23 C24 164.6(2) . .
C7 C6 C23 C15 163.3(2) . .
C5 C6 C23 C15 -14.2(3) . .
C7 C6 C23 C24 -15.0(3) . .
C5 C6 C23 C24 167.5(2) . .
C8 C9 C24 C12 -177.8(2) . .
C10 C9 C24 C12 -4.6(3) . .
C8 C9 C24 C23 1.5(3) . .
C10 C9 C24 C23 174.8(2) . .
C13 C12 C24 C9 -177.0(2) . .
C11 C12 C24 C9 -1.0(3) . .
C13 C12 C24 C23 3.7(3) . .
C11 C12 C24 C23 179.7(2) . .
C15 C23 C24 C9 -170.0(2) . .
C6 C23 C24 C9 8.2(3) . .
C15 C23 C24 C12 9.3(3) . .
C6 C23 C24 C12 -172.4(2) . .
C7 C8 C26 Na1 -160.06(18) . .
C9 C8 C26 Na1 19.5(3) . .
C1 N1 C31 C32 -91.7(3) . .
C20 N1 C31 C32 96.1(3) . .
F1 C32 C31 N1 56.7(3) . .
F2 C32 C31 N1 -60.3(3) . .
C33A C32 C31 N1 -175.7(6) . .
C33B C32 C31 N1 173.6(7) . .
Na2 O11 C41 N11 -117.9(3) . .
Na2 O11 C41 C42 63.2(4) . .
C60 N11 C41 O11 177.4(2) . .
C71 N11 C41 O11 4.9(3) . .
C60 N11 C41 C42 -3.7(3) . .
C71 N11 C41 C42 -176.1(2) . .
O11 C41 C42 C61 177.4(2) . .
N11 C41 C42 C61 -1.5(3) . .
O11 C41 C42 C43 4.3(4) . .
N11 C41 C42 C43 -174.6(2) . .
C61 C42 C43 C44 4.7(3) . .
C41 C42 C43 C44 177.8(2) . .
C61 C42 C43 C65 -175.9(2) . .
C41 C42 C43 C65 -2.7(3) . .
C42 C43 C44 C45 3.9(3) . .
C65 C43 C44 C45 -175.5(2) . .
C42 C43 C44 Cl11 -166.30(18) . .
C65 C43 C44 Cl11 14.2(3) . .
C43 C44 C45 C62 -13.7(3) . .
Cl11 C44 C45 C62 156.37(17) . .
C43 C44 C45 C46 168.6(2) . .
Cl11 C44 C45 C46 -21.3(3) . .
C44 C45 C46 C47 -33.6(4) . .
C62 C45 C46 C47 148.8(2) . .
C44 C45 C46 C63 149.5(2) . .
C62 C45 C46 C63 -28.1(3) . .
C63 C46 C47 C48 -12.7(3) . .
C45 C46 C47 C48 170.4(2) . .
C63 C46 C47 Cl12 158.24(17) . .
C45 C46 C47 Cl12 -18.7(3) . .
C46 C47 C48 C49 1.2(3) . .
Cl12 C47 C48 C49 -169.90(17) . .
C46 C47 C48 C66 -180.0(2) . .
Cl12 C47 C48 C66 8.9(3) . .
C47 C48 C49 C64 7.2(3) . .
C66 C48 C49 C64 -171.6(2) . .
C47 C48 C49 C50 -176.8(2) . .
C66 C48 C49 C50 4.4(3) . .
Na4 O12 C50 N12 -113.5(3) . .
Na4 O12 C50 C49 66.9(4) . .
C51 N12 C50 O12 -173.6(2) . .
C75 N12 C50 O12 -0.9(3) . .
C51 N12 C50 C49 6.0(3) . .
C75 N12 C50 C49 178.8(2) . .
C64 C49 C50 O12 175.7(2) . .
C48 C49 C50 O12 -0.2(4) . .
C64 C49 C50 N12 -3.9(3) . .
C48 C49 C50 N12 -179.8(2) . .
Na3 O13 C51 N12 -132.8(3) . .
Na3 O13 C51 C52 48.4(5) . .
C50 N12 C51 O13 176.8(2) . .
C75 N12 C51 O13 4.2(4) . .
C50 N12 C51 C52 -4.3(4) . .
C75 N12 C51 C52 -176.9(2) . .
O13 C51 C52 C64 179.1(3) . .
N12 C51 C52 C64 0.3(4) . .
O13 C51 C52 C53 4.2(4) . .
N12 C51 C52 C53 -174.6(2) . .
C64 C52 C53 C54 6.8(4) . .
C51 C52 C53 C54 -178.3(2) . .
C64 C52 C53 C67 -171.7(2) . .
C51 C52 C53 C67 3.2(4) . .
C52 C53 C54 C55 2.0(4) . .
C67 C53 C54 C55 -179.5(2) . .
C52 C53 C54 Cl13 -167.3(2) . .
C67 C53 C54 Cl13 11.2(3) . .
C53 C54 C55 C63 -13.5(4) . .
Cl13 C54 C55 C63 155.53(18) . .
C53 C54 C55 C56 168.3(2) . .
Cl13 C54 C55 C56 -22.7(3) . .
C54 C55 C56 C57 -33.2(4) . .
C63 C55 C56 C57 148.6(2) . .
C54 C55 C56 C62 150.5(2) . .
C63 C55 C56 C62 -27.7(3) . .
C55 C56 C57 C58 169.7(2) . .
C62 C56 C57 C58 -14.1(3) . .
C55 C56 C57 Cl14 -19.0(3) . .
C62 C56 C57 Cl14 157.23(17) . .
C56 C57 C58 C59 0.6(3) . .
Cl14 C57 C58 C59 -170.94(18) . .
C56 C57 C58 C69 178.4(2) . .
Cl14 C57 C58 C69 6.8(3) . .
C57 C58 C59 C61 8.8(3) . .
C69 C58 C59 C61 -168.8(2) . .
C57 C58 C59 C60 -174.0(2) . .
C69 C58 C59 C60 8.4(4) . .
Na1 O14 C60 N11 -100.8(2) . .
Na1 O14 C60 C59 79.5(3) . .
C41 N11 C60 O14 -173.8(2) . .
C71 N11 C60 O14 -1.4(3) . .
C41 N11 C60 C59 5.8(3) . .
C71 N11 C60 C59 178.2(2) . .
C61 C59 C60 O14 176.7(2) . .
C58 C59 C60 O14 -0.5(4) . .
C61 C59 C60 N11 -3.0(3) . .
C58 C59 C60 N11 179.9(2) . .
C58 C59 C61 C42 175.4(2) . .
C60 C59 C61 C42 -1.7(3) . .
C58 C59 C61 C62 -4.3(3) . .
C60 C59 C61 C62 178.5(2) . .
C43 C42 C61 C59 177.2(2) . .
C41 C42 C61 C59 4.0(3) . .
C43 C42 C61 C62 -3.0(3) . .
C41 C42 C61 C62 -176.2(2) . .
C44 C45 C62 C56 -162.7(2) . .
C46 C45 C62 C56 15.1(3) . .
C44 C45 C62 C61 15.2(3) . .
C46 C45 C62 C61 -166.9(2) . .
C57 C56 C62 C45 -163.7(2) . .
C55 C56 C62 C45 12.8(3) . .
C57 C56 C62 C61 18.3(3) . .
C55 C56 C62 C61 -165.1(2) . .
C59 C61 C62 C45 172.6(2) . .
C42 C61 C62 C45 -7.1(3) . .
C59 C61 C62 C56 -9.4(3) . .
C42 C61 C62 C56 170.8(2) . .
C47 C46 C63 C55 -163.8(2) . .
C45 C46 C63 C55 13.4(3) . .
C47 C46 C63 C64 16.0(3) . .
C45 C46 C63 C64 -166.9(2) . .
C54 C55 C63 C46 -163.7(2) . .
C56 C55 C63 C46 14.7(3) . .
C54 C55 C63 C64 16.6(3) . .
C56 C55 C63 C64 -165.1(2) . .
C48 C49 C64 C52 176.3(2) . .
C50 C49 C64 C52 0.3(3) . .
C48 C49 C64 C63 -3.7(3) . .
C50 C49 C64 C63 -179.7(2) . .
C53 C52 C64 C49 176.5(2) . .
C51 C52 C64 C49 1.5(4) . .
C53 C52 C64 C63 -3.5(3) . .
C51 C52 C64 C63 -178.5(2) . .
C46 C63 C64 C49 -8.1(3) . .
C55 C63 C64 C49 171.7(2) . .
C46 C63 C64 C52 171.9(2) . .
C55 C63 C64 C52 -8.3(3) . .
C44 C43 C65 Na2 155.50(17) . .
C42 C43 C65 Na2 -24.0(3) . .
C47 C48 C66 Na4 147.28(17) . .
C49 C48 C66 Na4 -33.9(3) . .
C54 C53 C67 Na3 151.11(19) . .
C52 C53 C67 Na3 -30.4(4) . .
C41 N11 C71 C72 -96.1(3) . .
C60 N11 C71 C72 90.8(3) . .
F22 C72 C71 N11 -55.1(3) . .
F21 C72 C71 N11 62.7(3) . .
C73B C72 C71 N11 -166.0(10) . .
C73A C72 C71 N11 179.4(3) . .
C50 N12 C75 C76 90.5(3) . .
C51 N12 C75 C76 -96.2(3) . .
N12 C75 C76 F28 80.5(3) . .
N12 C75 C76 F29 -38.6(3) . .
N12 C75 C76 C77 -158.4(2) . .
F31 C77 C76 F28 -168.3(3) . .
F30 C77 C76 F28 74.0(3) . .
C78 C77 C76 F28 -47.3(4) . .
F31 C77 C76 F29 -54.1(3) . .
F30 C77 C76 F29 -171.8(2) . .
C78 C77 C76 F29 66.9(4) . .
F31 C77 C76 C75 68.7(3) . .
F30 C77 C76 C75 -49.0(3) . .
C78 C77 C76 C75 -170.3(3) . .
Na2 O101 C101 C102 16.4(5) . .
Na2 O101 C101 C103 -160.6(3) . .
Na1 O701 C701 C702 89(6) . .
Na1 O701 C701 C703 -93(5) . .
Na3 O301 C301 C302 151.1(8) . .
Na3 O301 C301 C303 -27.3(11) . .
Na4 O401 C401 C402 -16.7(6) . .
Na4 O401 C401 C403 163.1(3) . .
Na4 O501 C501 C502 -65.0(13) . .
Na4 O501 C501 C503 109(2) . .
C150 C151 C152 C153 -175.3(15) . .
C151 C152 C153 C154 176.8(13) . .
O2 C10 N2A C11 178.9(2) . .
C9 C10 N2A C11 -0.2(4) . .
O2 C10 N2A C35A -5.0(4) . .
C9 C10 N2A C35A 175.9(3) . .
O3 C11 N2A C10 173.8(2) . .
C12 C11 N2A C10 -5.1(3) . .
O3 C11 N2A C35A -2.2(4) . .
C12 C11 N2A C35A 178.9(3) . .
C10 N2A C35A C36A 97.6(9) . .
C11 N2A C35A C36A -85.9(9) . .
N2A C35A C36A F9A 58.7(10) . .
N2A C35A C36A F8A -60.5(10) . .
N2A C35A C36A C37A -179.9(7) . .
F8A C36A F9A Na2 142.2(5) . 1_445
C35A C36A F9A Na2 21.6(9) . 1_445
C37A C36A F9A Na2 -104.4(6) . 1_445
F9A C36A C37A F11A -54.3(6) . .
F8A C36A C37A F11A 60.1(6) . .
C35A C36A C37A F11A -178.3(7) . .
F9A C36A C37A F10A -172.1(4) . .
F8A C36A C37A F10A -57.7(5) . .
C35A C36A C37A F10A 63.8(8) . .
F9A C36A C37A C38A 68.3(6) . .
F8A C36A C37A C38A -177.3(4) . .
C35A C36A C37A C38A -55.8(8) . .
F11A C37A C38A F14A 73.1(7) . .
F10A C37A C38A F14A -171.2(5) . .
C36A C37A C38A F14A -50.2(7) . .
F11A C37A C38A F13A -164.7(4) . .
F10A C37A C38A F13A -49.0(5) . .
C36A C37A C38A F13A 72.0(6) . .
F11A C37A C38A F12A -49.8(6) . .
F10A C37A C38A F12A 66.0(5) . .
C36A C37A C38A F12A -173.1(4) . .
F9B C36B C37B F11B -173.0(19) . .
F8B C36B C37B F11B -69.5(19) . .
C35B C36B C37B F11B 45(3) . .
F9B C36B C37B F10B 60.4(18) . .
F8B C36B C37B F10B 164.0(11) . .
C35B C36B C37B F10B -81(2) . .
F9B C36B C37B C38B -55.3(19) . .
F8B C36B C37B C38B 48.3(16) . .
C35B C36B C37B C38B 163(2) . .
F11B C37B C38B F12B 158.0(17) . .
F10B C37B C38B F12B -80.1(14) . .
C36B C37B C38B F12B 40.4(17) . .
F11B C37B C38B F14B -78(2) . .
F10B C37B C38B F14B 44.0(15) . .
C36B C37B C38B F14B 164.5(13) . .
F11B C37B C38B F13B 39(2) . .
F10B C37B C38B F13B 160.9(13) . .
C36B C37B C38B F13B -78.6(17) . .
