#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:07:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180248 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/34/7113416.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_7113416
loop_
_publ_author_name
'Matthew Everett'
'Andrew Jolleys'
'William Levason'
'David Pugh'
'Gillian Reid'
_publ_section_title
;
 Unexpected neutral aza-macrocycle complexes of sodium
;
_journal_name_full               Chem.Commun.
_journal_page_first              5843
_journal_paper_doi               10.1039/C4CC01407C
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C18 H42 N6 Na, C32 H12 B F24'
_chemical_formula_sum            'C50 H54 B F24 N6 Na'
_chemical_formula_weight         1228.79
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 100.930(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   43.057(2)
_cell_length_b                   12.6237(6)
_cell_length_c                   21.2793(15)
_cell_measurement_reflns_used    31687
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.1
_cell_volume                     11356.3(11)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)
;
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material
'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device
;
AFC12 (Right): Kappa 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support Mitegen
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0997
_diffrn_reflns_av_unetI/netI     0.0956
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50872
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.093
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           55.0
_diffrn_source_power             2.5
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrystalClear-SM Expert 2.0 r13 (Rigaku, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       block
_exptl_crystal_F_000             5024
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.520
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         10019
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1636
_refine_ls_R_factor_gt           0.0917
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1304P)²+32.0947P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2346
_refine_ls_wR_factor_ref         0.2706
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5384
_reflns_number_total             10019
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4cc01407c2.cif
_cod_data_source_block           Compound_2b
_cod_original_cell_volume        11356.4(11)
_cod_database_code               7113416
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.985
_shelx_estimated_absorpt_t_max   0.991
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.15383(12) 0.2643(4) 0.6533(2) 0.0216(11) Uani 1 1 d . . . . .
C2 C 0.18429(12) 0.2232(4) 0.6593(2) 0.0272(12) Uani 1 1 d . . . . .
H2 H 0.1872 0.1592 0.6376 0.033 Uiso 1 1 calc R U . . .
C3 C 0.21060(12) 0.2718(4) 0.6956(3) 0.0304(13) Uani 1 1 d . . . . .
C4 C 0.20734(12) 0.3654(4) 0.7276(2) 0.0276(12) Uani 1 1 d . . . . .
H4 H 0.2253 0.3998 0.7518 0.033 Uiso 1 1 calc R U . . .
C5 C 0.17742(12) 0.4078(4) 0.7236(2) 0.0228(11) Uani 1 1 d . . . . .
C6 C 0.15156(12) 0.3587(4) 0.6872(2) 0.0226(11) Uani 1 1 d . . . . .
H6 H 0.1313 0.3900 0.6849 0.027 Uiso 1 1 calc R U . . .
C7 C 0.24235(13) 0.2224(6) 0.6988(3) 0.0455(18) Uani 1 1 d . . . . .
C8 C 0.17403(12) 0.5074(4) 0.7592(2) 0.0257(12) Uani 1 1 d . . . . .
C9 C 0.12733(11) 0.2792(4) 0.5359(2) 0.0191(11) Uani 1 1 d . . . . .
C10 C 0.14563(11) 0.2359(4) 0.4949(2) 0.0210(11) Uani 1 1 d . . . . .
H10 H 0.1541 0.1668 0.5036 0.025 Uiso 1 1 calc R U . . .
C11 C 0.15190(12) 0.2901(4) 0.4416(2) 0.0233(11) Uani 1 1 d . . . . .
C12 C 0.14052(11) 0.3912(4) 0.4279(2) 0.0244(12) Uani 1 1 d . . . . .
H12 H 0.1447 0.4287 0.3917 0.029 Uiso 1 1 calc R U . . .
C13 C 0.12260(12) 0.4366(4) 0.4689(2) 0.0236(11) Uani 1 1 d . . . . .
C14 C 0.11649(12) 0.3819(4) 0.5210(2) 0.0232(11) Uani 1 1 d . . . . .
H14 H 0.1043 0.4155 0.5482 0.028 Uiso 1 1 calc R U . . .
C15 C 0.17125(13) 0.2362(4) 0.3999(3) 0.0327(13) Uani 1 1 d . . . . .
C16 C 0.10893(14) 0.5435(4) 0.4544(3) 0.0352(14) Uani 1 1 d . . . . .
C17 C 0.12346(11) 0.0898(4) 0.5933(2) 0.0211(11) Uani 1 1 d . . . . .
C18 C 0.13687(13) 0.0174(4) 0.6399(3) 0.0306(13) Uani 1 1 d . . . . .
H18 H 0.1482 0.0433 0.6796 0.037 Uiso 1 1 calc R U . . .
C19 C 0.13435(14) -0.0923(4) 0.6304(3) 0.0359(15) Uani 1 1 d . . . . .
C20 C 0.11790(14) -0.1330(4) 0.5734(3) 0.0392(15) Uani 1 1 d . . . . .
H20 H 0.1162 -0.2074 0.5668 0.047 Uiso 1 1 calc R U . . .
C21 C 0.10405(13) -0.0634(4) 0.5261(3) 0.0310(13) Uani 1 1 d . . . . .
C22 C 0.10688(12) 0.0450(4) 0.5364(3) 0.0268(12) Uani 1 1 d . . . . .
H22 H 0.0971 0.0912 0.5033 0.032 Uiso 1 1 calc R U . . .
C23 C 0.14935(14) -0.1645(4) 0.6806(3) 0.0517(18) Uani 1 1 d D . . . .
C24 C 0.08603(17) -0.1020(5) 0.4629(3) 0.0493(18) Uani 1 1 d . . . . .
C25 C 0.08987(11) 0.2447(3) 0.6238(2) 0.0183(10) Uani 1 1 d . . . . .
C26 C 0.06216(11) 0.2636(4) 0.5798(2) 0.0217(11) Uani 1 1 d . . . . .
H26 H 0.0630 0.2645 0.5355 0.026 Uiso 1 1 calc R U . . .
C27 C 0.03305(12) 0.2813(4) 0.5982(2) 0.0234(11) Uani 1 1 d . . . . .
C28 C 0.03101(12) 0.2806(4) 0.6623(2) 0.0233(11) Uani 1 1 d . . . . .
H28 H 0.0114 0.2929 0.6752 0.028 Uiso 1 1 calc R U . . .
C29 C 0.05808(12) 0.2615(4) 0.7073(2) 0.0214(11) Uani 1 1 d . . . . .
C30 C 0.08685(11) 0.2424(4) 0.6881(2) 0.0213(11) Uani 1 1 d . . . . .
H30 H 0.1050 0.2274 0.7198 0.026 Uiso 1 1 calc R U . . .
C31 C 0.00453(13) 0.3001(5) 0.5482(3) 0.0344(14) Uani 1 1 d . . . . .
C32 C 0.05602(12) 0.2612(4) 0.7766(3) 0.0269(12) Uani 1 1 d . . . . .
C33 C 0.01693(17) 0.4362(5) 0.1633(3) 0.0511(18) Uani 1 1 d . . . . .
H33A H 0.0313 0.4810 0.1443 0.077 Uiso 1 1 calc R U . . .
H33B H 0.0087 0.4766 0.1959 0.077 Uiso 1 1 calc R U . . .
H33C H -0.0007 0.4132 0.1300 0.077 Uiso 1 1 calc R U . . .
C34A C 0.0639(3) 0.3752(13) 0.2342(5) 0.0353(8) Uani 0.409(9) 1 d D . P A 1
H34A H 0.0666 0.4530 0.2320 0.042 Uiso 0.409(9) 1 calc R U P A 1
H34B H 0.0819 0.3410 0.2194 0.042 Uiso 0.409(9) 1 calc R U P A 1
C35A C 0.0635(4) 0.3418(8) 0.3035(6) 0.0353(8) Uani 0.409(9) 1 d D . P A 1
H35A H 0.0845 0.3577 0.3298 0.042 Uiso 0.409(9) 1 calc R U P A 1
H35B H 0.0478 0.3866 0.3197 0.042 Uiso 0.409(9) 1 calc R U P A 1
C34B C 0.0578(2) 0.3805(8) 0.2479(4) 0.0353(8) Uani 0.591(9) 1 d D . P A 2
H34C H 0.0468 0.4228 0.2761 0.042 Uiso 0.591(9) 1 calc R U P A 2
H34D H 0.0726 0.4286 0.2315 0.042 Uiso 0.591(9) 1 calc R U P A 2
C35B C 0.0775(2) 0.2943(7) 0.2890(5) 0.0353(8) Uani 0.591(9) 1 d D . P A 2
H35C H 0.0896 0.2525 0.2625 0.042 Uiso 0.591(9) 1 calc R U P A 2
H35D H 0.0926 0.3274 0.3244 0.042 Uiso 0.591(9) 1 calc R U P A 2
C36 C 0.05630(15) 0.2291(5) 0.3830(3) 0.0439(16) Uani 1 1 d . . . . .
H36A H 0.0449 0.1677 0.3954 0.066 Uiso 1 1 calc R U . . .
H36B H 0.0461 0.2943 0.3938 0.066 Uiso 1 1 calc R U . . .
H36C H 0.0783 0.2273 0.4061 0.066 Uiso 1 1 calc R U . . .
C37A C 0.0785(3) 0.1582(10) 0.2956(7) 0.0353(8) Uani 0.403(8) 1 d D . P A 1
H37A H 0.0919 0.1239 0.3331 0.042 Uiso 0.403(8) 1 calc R U P A 1
H37B H 0.0922 0.1974 0.2711 0.042 Uiso 0.403(8) 1 calc R U P A 1
C38A C 0.0576(3) 0.0760(10) 0.2529(6) 0.0353(8) Uani 0.403(8) 1 d D . P A 1
H38A H 0.0721 0.0238 0.2392 0.042 Uiso 0.403(8) 1 calc R U P A 1
H38B H 0.0455 0.0377 0.2810 0.042 Uiso 0.403(8) 1 calc R U P A 1
C37B C 0.0651(3) 0.1109(7) 0.2982(4) 0.0353(8) Uani 0.597(8) 1 d D . P A 2
H37C H 0.0867 0.0974 0.3224 0.042 Uiso 0.597(8) 1 calc R U P A 2
H37D H 0.0508 0.0613 0.3149 0.042 Uiso 0.597(8) 1 calc R U P A 2
C38B C 0.06469(19) 0.0809(8) 0.2276(4) 0.0353(8) Uani 0.597(8) 1 d D . P A 2
H38C H 0.0811 0.1208 0.2108 0.042 Uiso 0.597(8) 1 calc R U P A 2
H38D H 0.0687 0.0041 0.2238 0.042 Uiso 0.597(8) 1 calc R U P A 2
C39 C 0.01697(15) 0.0122(4) 0.1658(3) 0.0425(15) Uani 1 1 d . . . . .
H39A H 0.0303 -0.0277 0.1415 0.064 Uiso 1 1 calc R U . . .
H39B H -0.0027 0.0326 0.1372 0.064 Uiso 1 1 calc R U . . .
H39C H 0.0121 -0.0321 0.2005 0.064 Uiso 1 1 calc R U . . .
C40A C 0.0524(3) 0.1737(9) 0.1573(8) 0.0353(8) Uani 0.386(9) 1 d D . P A 1
H40A H 0.0560 0.1350 0.1189 0.042 Uiso 0.386(9) 1 calc R U P A 1
H40B H 0.0732 0.1893 0.1844 0.042 Uiso 0.386(9) 1 calc R U P A 1
C41A C 0.0350(4) 0.2776(10) 0.1369(5) 0.0353(8) Uani 0.386(9) 1 d D . P A 1
H41A H 0.0459 0.3162 0.1069 0.042 Uiso 0.386(9) 1 calc R U P A 1
H41B H 0.0131 0.2622 0.1145 0.042 Uiso 0.386(9) 1 calc R U P A 1
C40B C 0.0353(3) 0.1707(6) 0.1337(4) 0.0353(8) Uani 0.614(9) 1 d D . P A 2
H40C H 0.0137 0.1795 0.1085 0.042 Uiso 0.614(9) 1 calc R U P A 2
H40D H 0.0478 0.1309 0.1070 0.042 Uiso 0.614(9) 1 calc R U P A 2
C41B C 0.0502(2) 0.2801(6) 0.1486(5) 0.0353(8) Uani 0.614(9) 1 d D . P A 2
H41C H 0.0728 0.2714 0.1683 0.042 Uiso 0.614(9) 1 calc R U P A 2
H41D H 0.0491 0.3198 0.1081 0.042 Uiso 0.614(9) 1 calc R U P A 2
C42 C 0.23359(18) 0.0970(5) 0.1131(3) 0.0517(18) Uani 1 1 d . . . . .
H42A H 0.2226 0.1614 0.1224 0.078 Uiso 1 1 calc R U . . .
H42B H 0.2561 0.1024 0.1324 0.078 Uiso 1 1 calc R U . . .
H42C H 0.2244 0.0355 0.1309 0.078 Uiso 1 1 calc R U . . .
C43 C 0.2472(2) -0.0105(5) 0.0275(4) 0.071(2) Uani 1 1 d . . . . .
H43A H 0.2543 -0.0521 0.0671 0.085 Uiso 1 1 calc R U . . .
H43B H 0.2320 -0.0549 -0.0020 0.085 Uiso 1 1 calc R U . . .
C44 C 0.2743(2) 0.0095(6) -0.0019(4) 0.068(2) Uani 1 1 d . . . . .
H44A H 0.2806 -0.0587 -0.0187 0.081 Uiso 1 1 calc R U . . .
H44B H 0.2920 0.0325 0.0322 0.081 Uiso 1 1 calc R U . . .
C45 C 0.2483(2) 0.0538(6) -0.1098(4) 0.071(2) Uani 1 1 d . . . . .
H45A H 0.2392 -0.0149 -0.1001 0.085 Uiso 1 1 calc R U . . .
H45B H 0.2598 0.0417 -0.1454 0.085 Uiso 1 1 calc R U . . .
C46 C 0.30257(17) 0.1063(6) -0.0688(4) 0.062(2) Uani 1 1 d . . . . .
H46A H 0.3007 0.1569 -0.1043 0.092 Uiso 1 1 calc R U . . .
H46B H 0.3113 0.0395 -0.0812 0.092 Uiso 1 1 calc R U . . .
H46C H 0.3166 0.1353 -0.0312 0.092 Uiso 1 1 calc R U . . .
C47 C 0.2223(2) 0.1274(7) -0.1320(3) 0.073(2) Uani 1 1 d . . . . .
H47A H 0.2067 0.0905 -0.1649 0.088 Uiso 1 1 calc R U . . .
H47B H 0.2308 0.1874 -0.1534 0.088 Uiso 1 1 calc R U . . .
C48 C 0.18376(17) 0.2524(6) -0.1142(4) 0.065(2) Uani 1 1 d . . . . .
H48A H 0.1687 0.2215 -0.1498 0.097 Uiso 1 1 calc R U . . .
H48B H 0.1957 0.3089 -0.1304 0.097 Uiso 1 1 calc R U . . .
H48C H 0.1722 0.2818 -0.0826 0.097 Uiso 1 1 calc R U . . .
C49 C 0.18835(19) 0.0909(7) -0.0539(4) 0.078(3) Uani 1 1 d . . . . .
H49A H 0.1654 0.1054 -0.0659 0.094 Uiso 1 1 calc R U . . .
H49B H 0.1922 0.0207 -0.0716 0.094 Uiso 1 1 calc R U . . .
C50 C 0.1966(2) 0.0849(7) 0.0150(4) 0.074(2) Uani 1 1 d . . . . .
H50A H 0.1869 0.0198 0.0287 0.089 Uiso 1 1 calc R U . . .
H50B H 0.1866 0.1458 0.0328 0.089 Uiso 1 1 calc R U . . .
B1 B 0.12354(13) 0.2188(4) 0.6020(3) 0.0201(12) Uani 1 1 d . . . . .
N1 N 0.03412(11) 0.3433(3) 0.19297(19) 0.0319(11) Uani 1 1 d D . . . .
N2 N 0.05569(11) 0.2258(4) 0.3145(2) 0.0459(14) Uani 1 1 d D . . . .
N3 N 0.03382(11) 0.1078(3) 0.1929(2) 0.0367(12) Uani 1 1 d D . . . .
N4 N 0.23020(12) 0.0844(4) 0.0442(2) 0.0387(12) Uani 1 1 d . . . . .
N5 N 0.27121(13) 0.0872(4) -0.0536(2) 0.0423(13) Uani 1 1 d . . . . .
N6 N 0.20537(12) 0.1712(4) -0.0842(2) 0.0425(13) Uani 1 1 d . . . . .
F1 F 0.25028(9) 0.2146(4) 0.6423(2) 0.0742(14) Uani 1 1 d . . . . .
F2 F 0.24271(9) 0.1190(4) 0.7189(2) 0.0732(13) Uani 1 1 d . . . . .
F3 F 0.26482(10) 0.2671(4) 0.7399(2) 0.0768(13) Uani 1 1 d . U . . .
F4 F 0.18699(9) 0.5908(3) 0.73645(18) 0.0552(10) Uani 1 1 d . . . . .
F5 F 0.18854(11) 0.5027(3) 0.82048(16) 0.0673(13) Uani 1 1 d . . . . .
F6 F 0.14443(8) 0.5338(3) 0.7601(2) 0.0620(12) Uani 1 1 d . . . . .
F7 F 0.20081(9) 0.2160(3) 0.43096(18) 0.0624(11) Uani 1 1 d . . . . .
F8 F 0.15986(10) 0.1397(3) 0.38077(18) 0.0585(11) Uani 1 1 d . . . . .
F9 F 0.17322(10) 0.2878(3) 0.34707(16) 0.0544(11) Uani 1 1 d . . . . .
F10A F 0.07961(18) 0.5430(5) 0.4194(4) 0.0633(8) Uani 0.617(4) 1 d . . P B 1
F11A F 0.10596(18) 0.5966(5) 0.5081(4) 0.0633(8) Uani 0.617(4) 1 d . . P B 1
F12A F 0.12579(18) 0.6037(6) 0.4242(4) 0.0633(8) Uani 0.617(4) 1 d . . P B 1
F10B F 0.0789(3) 0.5482(9) 0.4520(6) 0.0633(8) Uani 0.383(4) 1 d . . P B 2
F11B F 0.1229(3) 0.6140(8) 0.5005(6) 0.0633(8) Uani 0.383(4) 1 d . . P B 2
F12B F 0.1167(3) 0.5919(10) 0.4005(6) 0.0633(8) Uani 0.383(4) 1 d . . P B 2
F13A F 0.17889(15) -0.1794(5) 0.6815(4) 0.0633(8) Uani 0.617(4) 1 d D . P B 1
F14A F 0.14415(16) -0.1352(5) 0.7378(3) 0.0633(8) Uani 0.617(4) 1 d D . P B 1
F15A F 0.13433(15) -0.2618(4) 0.6754(3) 0.0633(8) Uani 0.617(4) 1 d D . P B 1
F13B F 0.1345(2) -0.2053(9) 0.7219(5) 0.0633(8) Uani 0.383(4) 1 d D . P B 2
F14B F 0.1725(2) -0.1142(7) 0.7265(5) 0.0633(8) Uani 0.383(4) 1 d D . P B 2
F15B F 0.1717(3) -0.2308(8) 0.6675(6) 0.0633(8) Uani 0.383(4) 1 d D . P B 2
F16 F 0.07909(11) -0.2033(3) 0.4623(3) 0.0857(16) Uani 1 1 d . . . . .
F17 F 0.05867(12) -0.0537(3) 0.4440(2) 0.0801(15) Uani 1 1 d . . . . .
F18 F 0.10079(13) -0.0802(4) 0.4148(3) 0.0977(16) Uani 1 1 d . U . . .
F19 F 0.01019(8) 0.3681(3) 0.50359(18) 0.0636(12) Uani 1 1 d . . . . .
F20 F -0.01960(8) 0.3378(3) 0.57064(17) 0.0596(11) Uani 1 1 d . . . . .
F21 F -0.00561(9) 0.2121(3) 0.51535(19) 0.0635(11) Uani 1 1 d . . . . .
F22 F 0.03829(9) 0.1827(3) 0.79245(15) 0.0475(9) Uani 1 1 d . . . . .
F23 F 0.04229(9) 0.3503(2) 0.79307(15) 0.0442(9) Uani 1 1 d . . . . .
F24 F 0.08382(8) 0.2548(3) 0.81565(15) 0.0564(11) Uani 1 1 d . . . . .
Na1 Na 0.0000 0.2254(2) 0.2500 0.0270(7) Uani 1 2 d S T P A .
Na2 Na 0.2500 0.2500 0.0000 0.0275(7) Uani 1 2 d S . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
C2 C1 C6 115.1(5) . .
C2 C1 B1 123.2(4) . .
C6 C1 B1 121.0(4) . .
C3 C2 C1 122.7(5) . .
C3 C2 H2 118.6 . .
C1 C2 H2 118.6 . .
C4 C3 C2 120.2(5) . .
C4 C3 C7 120.8(5) . .
C2 C3 C7 119.0(5) . .
C5 C4 C3 118.8(5) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
C6 C5 C4 120.3(5) . .
C6 C5 C8 121.3(5) . .
C4 C5 C8 118.4(5) . .
C5 C6 C1 122.8(5) . .
C5 C6 H6 118.6 . .
C1 C6 H6 118.6 . .
F3 C7 F1 110.9(5) . .
F3 C7 F2 103.9(6) . .
F1 C7 F2 102.9(5) . .
F3 C7 C3 114.0(5) . .
F1 C7 C3 112.7(5) . .
F2 C7 C3 111.5(5) . .
F6 C8 F4 106.3(4) . .
F6 C8 F5 105.7(4) . .
F4 C8 F5 103.9(4) . .
F6 C8 C5 114.1(4) . .
F4 C8 C5 113.4(4) . .
F5 C8 C5 112.7(4) . .
C10 C9 C14 115.3(4) . .
C10 C9 B1 121.1(4) . .
C14 C9 B1 123.0(4) . .
C9 C10 C11 122.4(4) . .
C9 C10 H10 118.8 . .
C11 C10 H10 118.8 . .
C12 C11 C10 120.7(5) . .
C12 C11 C15 120.8(4) . .
C10 C11 C15 118.4(4) . .
C11 C12 C13 117.7(5) . .
C11 C12 H12 121.1 . .
C13 C12 H12 121.1 . .
C14 C13 C12 120.8(4) . .
C14 C13 C16 119.8(5) . .
C12 C13 C16 119.3(5) . .
C13 C14 C9 123.0(5) . .
C13 C14 H14 118.5 . .
C9 C14 H14 118.5 . .
F9 C15 F7 107.8(4) . .
F9 C15 F8 105.6(5) . .
F7 C15 F8 103.5(5) . .
F9 C15 C11 114.6(4) . .
F7 C15 C11 112.2(5) . .
F8 C15 C11 112.3(4) . .
F12A C16 F10A 106.4(6) . .
F12A C16 F11A 106.2(6) . .
F10A C16 F11A 104.0(6) . .
F10B C16 F11B 107.5(8) . .
F10B C16 F12B 110.0(8) . .
F11B C16 F12B 99.3(8) . .
F10B C16 C13 114.0(6) . .
F12A C16 C13 113.5(6) . .
F10A C16 C13 114.1(5) . .
F11A C16 C13 111.9(5) . .
F11B C16 C13 109.8(6) . .
F12B C16 C13 115.0(7) . .
C18 C17 C22 115.1(5) . .
C18 C17 B1 125.6(5) . .
C22 C17 B1 119.2(4) . .
C17 C18 C19 122.4(6) . .
C17 C18 H18 118.8 . .
C19 C18 H18 118.8 . .
C20 C19 C18 120.5(5) . .
C20 C19 C23 119.5(5) . .
C18 C19 C23 120.1(6) . .
C21 C20 C19 118.7(5) . .
C21 C20 H20 120.7 . .
C19 C20 H20 120.7 . .
C20 C21 C22 120.0(5) . .
C20 C21 C24 121.6(5) . .
C22 C21 C24 118.5(5) . .
C21 C22 C17 123.3(5) . .
C21 C22 H22 118.3 . .
C17 C22 H22 118.3 . .
F13A C23 F14A 111.4(7) . .
F13B C23 F15B 111.1(7) . .
F13A C23 F15A 108.6(6) . .
F14A C23 F15A 99.3(5) . .
F13B C23 F14B 94.8(8) . .
F15B C23 F14B 89.1(8) . .
F13A C23 C19 113.8(5) . .
F13B C23 C19 122.7(6) . .
F14A C23 C19 111.6(5) . .
F15B C23 C19 118.3(6) . .
F15A C23 C19 111.2(6) . .
F14B C23 C19 112.5(6) . .
F16 C24 F17 105.0(5) . .
F16 C24 F18 109.6(5) . .
F17 C24 F18 101.5(6) . .
F16 C24 C21 113.7(6) . .
F17 C24 C21 113.7(5) . .
F18 C24 C21 112.4(5) . .
C26 C25 C30 115.8(4) . .
C26 C25 B1 122.4(4) . .
C30 C25 B1 121.7(4) . .
C25 C26 C27 122.5(5) . .
C25 C26 H26 118.8 . .
C27 C26 H26 118.8 . .
C28 C27 C26 120.2(5) . .
C28 C27 C31 120.6(4) . .
C26 C27 C31 119.2(5) . .
C29 C28 C27 118.7(5) . .
C29 C28 H28 120.6 . .
C27 C28 H28 120.6 . .
C28 C29 C30 120.4(5) . .
C28 C29 C32 118.9(4) . .
C30 C29 C32 120.7(5) . .
C29 C30 C25 122.3(5) . .
C29 C30 H30 118.8 . .
C25 C30 H30 118.8 . .
F20 C31 F19 106.8(5) . .
F20 C31 F21 106.7(5) . .
F19 C31 F21 104.3(5) . .
F20 C31 C27 113.7(5) . .
F19 C31 C27 112.0(5) . .
F21 C31 C27 112.6(4) . .
F24 C32 F22 106.8(4) . .
F24 C32 F23 106.1(4) . .
F22 C32 F23 104.7(4) . .
F24 C32 C29 113.8(4) . .
F22 C32 C29 113.3(4) . .
F23 C32 C29 111.4(4) . .
N1 C33 H33A 109.5 . .
N1 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N1 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N1 C34A C35A 109.2(9) . .
N1 C34A H34A 109.8 . .
C35A C34A H34A 109.8 . .
N1 C34A H34B 109.8 . .
C35A C34A H34B 109.8 . .
H34A C34A H34B 108.3 . .
N2 C35A C34A 116.9(10) . .
N2 C35A Na1 53.4(4) . .
C34A C35A Na1 87.1(7) . .
N2 C35A H35A 108.1 . .
C34A C35A H35A 108.1 . .
Na1 C35A H35A 160.8 . .
N2 C35A H35B 108.1 . .
C34A C35A H35B 108.1 . .
Na1 C35A H35B 77.9 . .
H35A C35A H35B 107.3 . .
N1 C34B C35B 116.6(8) . .
N1 C34B H34C 108.1 . .
C35B C34B H34C 108.1 . .
N1 C34B H34D 108.1 . .
C35B C34B H34D 108.1 . .
H34C C34B H34D 107.3 . .
N2 C35B C34B 107.9(7) . .
N2 C35B H35C 110.1 . .
C34B C35B H35C 110.1 . .
N2 C35B H35D 110.1 . .
C34B C35B H35D 110.1 . .
H35C C35B H35D 108.4 . .
N2 C36 H36A 109.5 . .
N2 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
N2 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N2 C37A C38A 102.2(10) . .
N2 C37A H37A 111.3 . .
C38A C37A H37A 111.3 . .
N2 C37A H37B 111.3 . .
C38A C37A H37B 111.3 . .
H37A C37A H37B 109.2 . .
N3 C38A C37A 122.4(10) . .
N3 C38A Na1 54.6(5) . .
C37A C38A Na1 88.8(7) . .
N3 C38A H38A 106.7 . .
C37A C38A H38A 106.7 . .
Na1 C38A H38A 160.9 . .
N3 C38A H38B 106.7 . .
C37A C38A H38B 106.7 . .
Na1 C38A H38B 78.5 . .
H38A C38A H38B 106.6 . .
C38B C37B N2 119.2(7) . .
C38B C37B H37C 107.5 . .
N2 C37B H37C 107.5 . .
C38B C37B H37D 107.5 . .
N2 C37B H37D 107.5 . .
H37C C37B H37D 107.0 . .
N3 C38B C37B 106.4(7) . .
N3 C38B H38C 110.4 . .
C37B C38B H38C 110.4 . .
N3 C38B H38D 110.4 . .
C37B C38B H38D 110.4 . .
H38C C38B H38D 108.6 . .
N3 C39 H39A 109.5 . .
N3 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
N3 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
N3 C40A C41A 110.4(10) . .
N3 C40A H40A 109.6 . .
C41A C40A H40A 109.6 . .
N3 C40A H40B 109.6 . .
C41A C40A H40B 109.6 . .
H40A C40A H40B 108.1 . .
N1 C41A C40A 110.0(10) . .
N1 C41A H41A 109.7 . .
C40A C41A H41A 109.7 . .
N1 C41A H41B 109.7 . .
C40A C41A H41B 109.7 . .
H41A C41A H41B 108.2 . .
N3 C40B C41B 112.8(7) . .
N3 C40B H40C 109.0 . .
C41B C40B H40C 109.0 . .
N3 C40B H40D 109.0 . .
C41B C40B H40D 109.0 . .
H40C C40B H40D 107.8 . .
N1 C41B C40B 112.7(7) . .
N1 C41B H41C 109.1 . .
C40B C41B H41C 109.1 . .
N1 C41B H41D 109.1 . .
C40B C41B H41D 109.1 . .
H41C C41B H41D 107.8 . .
N4 C42 H42A 109.5 . .
N4 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
N4 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C44 C43 N4 115.9(6) . .
C44 C43 H43A 108.3 . .
N4 C43 H43A 108.3 . .
C44 C43 H43B 108.3 . .
N4 C43 H43B 108.3 . .
H43A C43 H43B 107.4 . .
C43 C44 N5 118.5(6) . .
C43 C44 H44A 107.7 . .
N5 C44 H44A 107.7 . .
C43 C44 H44B 107.7 . .
N5 C44 H44B 107.7 . .
H44A C44 H44B 107.1 . .
N5 C45 C47 116.0(6) . .
N5 C45 H45A 108.3 . .
C47 C45 H45A 108.3 . .
N5 C45 H45B 108.3 . .
C47 C45 H45B 108.3 . .
H45A C45 H45B 107.4 . .
N5 C46 H46A 109.5 . .
N5 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
N5 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 N6 117.8(6) . .
C45 C47 H47A 107.8 . .
N6 C47 H47A 107.8 . .
C45 C47 H47B 107.8 . .
N6 C47 H47B 107.8 . .
H47A C47 H47B 107.2 . .
N6 C48 H48A 109.5 . .
N6 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
N6 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C50 C49 N6 115.8(6) . .
C50 C49 H49A 108.3 . .
N6 C49 H49A 108.3 . .
C50 C49 H49B 108.3 . .
N6 C49 H49B 108.3 . .
H49A C49 H49B 107.4 . .
C49 C50 N4 117.7(6) . .
C49 C50 H50A 107.9 . .
N4 C50 H50A 107.9 . .
C49 C50 H50B 107.9 . .
N4 C50 H50B 107.9 . .
H50A C50 H50B 107.2 . .
C9 B1 C25 112.9(4) . .
C9 B1 C1 102.4(4) . .
C25 B1 C1 112.1(4) . .
C9 B1 C17 111.4(4) . .
C25 B1 C17 104.3(4) . .
C1 B1 C17 114.0(4) . .
C41A N1 C33 101.1(6) . .
C41A N1 C34A 119.3(9) . .
C33 N1 C34A 110.6(7) . .
C33 N1 C34B 107.7(5) . .
C33 N1 C41B 114.2(6) . .
C34B N1 C41B 109.5(6) . .
C41A N1 Na1 99.4(7) . .
C33 N1 Na1 112.5(4) . .
C34A N1 Na1 113.1(5) . .
C34B N1 Na1 100.5(5) . .
C41B N1 Na1 111.4(4) . .
C37A N2 C36 114.9(7) . .
C36 N2 C35B 117.9(6) . .
C37A N2 C35A 110.4(9) . .
C36 N2 C35A 99.4(6) . .
C36 N2 C37B 107.0(5) . .
C35B N2 C37B 104.8(6) . .
C37A N2 Na1 118.8(6) . .
C36 N2 Na1 112.3(3) . .
C35B N2 Na1 114.3(4) . .
C35A N2 Na1 97.6(6) . .
C37B N2 Na1 97.9(5) . .
C38B N3 C39 110.4(5) . .
C40A N3 C39 122.9(8) . .
C38B N3 C40B 112.0(7) . .
C39 N3 C40B 101.7(5) . .
C40A N3 C38A 103.8(9) . .
C39 N3 C38A 108.3(6) . .
C38B N3 Na1 116.7(4) . .
C40A N3 Na1 109.5(6) . .
C39 N3 Na1 112.5(3) . .
C40B N3 Na1 102.2(4) . .
C38A N3 Na1 96.1(7) . .
C42 N4 C50 109.3(5) . .
C42 N4 C43 111.7(5) . .
C50 N4 C43 113.3(6) . .
C42 N4 Na2 108.1(4) . .
C50 N4 Na2 102.5(4) . .
C43 N4 Na2 111.5(4) . .
C45 N5 C44 112.0(6) . .
C45 N5 C46 111.9(6) . .
C44 N5 C46 108.7(5) . .
C45 N5 Na2 110.4(4) . .
C44 N5 Na2 100.9(4) . .
C46 N5 Na2 112.4(4) . .
C48 N6 C47 108.9(5) . .
C48 N6 C49 110.4(6) . .
C47 N6 C49 113.5(6) . .
C48 N6 Na2 111.5(4) . .
C47 N6 Na2 103.0(4) . .
C49 N6 Na2 109.3(4) . .
N2 Na1 N2 179.8(3) 2 .
N2 Na1 N3 108.14(15) 2 .
N2 Na1 N3 72.00(16) . .
N2 Na1 N3 72.00(16) 2 2
N2 Na1 N3 108.15(15) . 2
N3 Na1 N3 108.6(2) . 2
N2 Na1 N1 108.21(16) 2 .
N2 Na1 N1 71.64(14) . .
N3 Na1 N1 71.36(13) . .
N3 Na1 N1 179.79(16) 2 .
N2 Na1 N1 71.64(14) 2 2
N2 Na1 N1 108.21(16) . 2
N3 Na1 N1 179.79(16) . 2
N3 Na1 N1 71.36(13) 2 2
N1 Na1 N1 108.7(2) . 2
N2 Na1 C38A 133.1(2) 2 .
N2 Na1 C38A 47.1(2) . .
N3 Na1 C38A 29.4(2) . .
N3 Na1 C38A 99.4(3) 2 .
N1 Na1 C38A 80.5(3) . .
N1 Na1 C38A 150.8(3) 2 .
N2 Na1 C38A 47.1(2) 2 2
N2 Na1 C38A 133.1(2) . 2
N3 Na1 C38A 99.4(3) . 2
N3 Na1 C38A 29.4(2) 2 2
N1 Na1 C38A 150.8(3) . 2
N1 Na1 C38A 80.5(3) 2 2
C38A Na1 C38A 105.2(5) . 2
N2 Na1 C35A 29.1(2) 2 2
N2 Na1 C35A 150.7(3) . 2
N3 Na1 C35A 129.9(2) . 2
N3 Na1 C35A 84.7(3) 2 2
N1 Na1 C35A 95.5(3) . 2
N1 Na1 C35A 49.9(2) 2 2
C38A Na1 C35A 159.0(3) . 2
C38A Na1 C35A 68.8(3) 2 2
N2 Na1 C35A 150.7(3) 2 .
N2 Na1 C35A 29.1(2) . .
N3 Na1 C35A 84.7(3) . .
N3 Na1 C35A 129.9(2) 2 .
N1 Na1 C35A 49.9(2) . .
N1 Na1 C35A 95.5(3) 2 .
C38A Na1 C35A 68.8(3) . .
C38A Na1 C35A 159.0(3) 2 .
C35A Na1 C35A 123.8(5) 2 .
N4 Na2 N4 180.0 7 .
N4 Na2 N6 71.08(16) 7 7
N4 Na2 N6 108.92(16) . 7
N4 Na2 N6 108.92(16) 7 .
N4 Na2 N6 71.08(16) . .
N6 Na2 N6 180.00(18) 7 .
N4 Na2 N5 71.21(15) 7 7
N4 Na2 N5 108.79(15) . 7
N6 Na2 N5 70.47(17) 7 7
N6 Na2 N5 109.53(17) . 7
N4 Na2 N5 108.79(15) 7 .
N4 Na2 N5 71.21(15) . .
N6 Na2 N5 109.53(17) 7 .
N6 Na2 N5 70.47(17) . .
N5 Na2 N5 180.0 7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.393(7) .
C1 C6 1.407(7) .
C1 B1 1.638(8) .
C2 C3 1.388(8) .
C2 H2 0.9500 .
C3 C4 1.383(7) .
C3 C7 1.492(8) .
C4 C5 1.383(7) .
C4 H4 0.9500 .
C5 C6 1.377(7) .
C5 C8 1.489(7) .
C6 H6 0.9500 .
C7 F3 1.303(7) .
C7 F1 1.314(7) .
C7 F2 1.372(8) .
C8 F6 1.321(6) .
C8 F4 1.325(6) .
C8 F5 1.337(6) .
C9 C10 1.394(7) .
C9 C14 1.394(7) .
C9 B1 1.634(7) .
C10 C11 1.394(7) .
C10 H10 0.9500 .
C11 C12 1.379(7) .
C11 C15 1.492(7) .
C12 C13 1.393(7) .
C12 H12 0.9500 .
C13 C14 1.374(7) .
C13 C16 1.481(7) .
C14 H14 0.9500 .
C15 F9 1.315(6) .
C15 F7 1.343(6) .
C15 F8 1.348(6) .
C16 F10B 1.287(13) .
C16 F12A 1.302(9) .
C16 F10A 1.339(9) .
C16 F11A 1.351(9) .
C16 F11B 1.377(14) .
C16 F12B 1.395(14) .
C17 C18 1.391(7) .
C17 C22 1.403(7) .
C17 B1 1.639(7) .
C18 C19 1.400(8) .
C18 H18 0.9500 .
C19 C20 1.383(9) .
C19 C23 1.459(8) .
C20 C21 1.382(8) .
C20 H20 0.9500 .
C21 C22 1.387(7) .
C21 C24 1.502(9) .
C22 H22 0.9500 .
C23 F13A 1.282(7) .
C23 F13B 1.289(8) .
C23 F14A 1.331(7) .
C23 F15B 1.343(8) .
C23 F15A 1.383(7) .
C23 F14B 1.408(8) .
C24 F16 1.313(7) .
C24 F17 1.320(8) .
C24 F18 1.332(8) .
C25 C26 1.391(7) .
C25 C30 1.398(7) .
C25 B1 1.637(7) .
C26 C27 1.401(7) .
C26 H26 0.9500 .
C27 C28 1.384(7) .
C27 C31 1.483(8) .
C28 C29 1.381(7) .
C28 H28 0.9500 .
C29 C30 1.397(7) .
C29 C32 1.495(7) .
C30 H30 0.9500 .
C31 F20 1.312(6) .
C31 F19 1.337(7) .
C31 F21 1.341(7) .
C32 F24 1.324(6) .
C32 F22 1.333(6) .
C32 F23 1.347(6) .
C33 N1 1.464(7) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34A N1 1.468(9) .
C34A C35A 1.537(9) .
C34A H34A 0.9900 .
C34A H34B 0.9900 .
C35A N2 1.530(8) .
C35A Na1 3.122(13) .
C35A H35A 0.9900 .
C35A H35B 0.9900 .
C34B N1 1.475(8) .
C34B C35B 1.544(8) .
C34B H34C 0.9900 .
C34B H34D 0.9900 .
C35B N2 1.454(7) .
C35B H35C 0.9900 .
C35B H35D 0.9900 .
C36 N2 1.454(8) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37A N2 1.417(8) .
C37A C38A 1.551(9) .
C37A H37A 0.9900 .
C37A H37B 0.9900 .
C38A N3 1.531(9) .
C38A Na1 3.106(14) .
C38A H38A 0.9900 .
C38A H38B 0.9900 .
C37B C38B 1.545(8) .
C37B N2 1.564(8) .
C37B H37C 0.9900 .
C37B H37D 0.9900 .
C38B N3 1.434(7) .
C38B H38C 0.9900 .
C38B H38D 0.9900 .
C39 N3 1.468(7) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40A N3 1.460(9) .
C40A C41A 1.532(9) .
C40A H40A 0.9900 .
C40A H40B 0.9900 .
C41A N1 1.459(9) .
C41A H41A 0.9900 .
C41A H41B 0.9900 .
C40B N3 1.501(7) .
C40B C41B 1.530(8) .
C40B H40C 0.9900 .
C40B H40D 0.9900 .
C41B N1 1.501(7) .
C41B H41C 0.9900 .
C41B H41D 0.9900 .
C42 N4 1.455(8) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C44 1.449(11) .
C43 N4 1.480(8) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 N5 1.461(8) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 N5 1.460(9) .
C45 C47 1.463(11) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 N5 1.467(8) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 N6 1.467(9) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 N6 1.449(8) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C50 1.442(11) .
C49 N6 1.470(9) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 N4 1.463(9) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
N1 Na1 2.554(5) .
N2 Na1 2.527(5) .
N3 Na1 2.545(5) .
N4 Na2 2.507(4) .
N5 Na2 2.600(5) .
N6 Na2 2.567(5) .
Na1 N2 2.527(5) 2
Na1 N3 2.545(5) 2
Na1 N1 2.554(5) 2
Na1 C38A 3.106(14) 2
Na1 C35A 3.122(13) 2
Na2 N4 2.507(4) 7
Na2 N6 2.567(5) 7
Na2 N5 2.599(5) 7
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C6 C1 C2 C3 -0.3(7)
B1 C1 C2 C3 169.9(5)
C1 C2 C3 C4 -0.5(8)
C1 C2 C3 C7 -179.5(5)
C2 C3 C4 C5 1.4(8)
C7 C3 C4 C5 -179.6(5)
C3 C4 C5 C6 -1.5(7)
C3 C4 C5 C8 178.8(5)
C4 C5 C6 C1 0.7(7)
C8 C5 C6 C1 -179.6(4)
C2 C1 C6 C5 0.2(7)
B1 C1 C6 C5 -170.3(4)
C4 C3 C7 F3 8.6(9)
C2 C3 C7 F3 -172.4(6)
C4 C3 C7 F1 -119.0(6)
C2 C3 C7 F1 60.0(8)
C4 C3 C7 F2 125.8(6)
C2 C3 C7 F2 -55.2(7)
C6 C5 C8 F6 9.5(7)
C4 C5 C8 F6 -170.8(5)
C6 C5 C8 F4 -112.4(5)
C4 C5 C8 F4 67.4(6)
C6 C5 C8 F5 130.0(5)
C4 C5 C8 F5 -50.3(6)
C14 C9 C10 C11 -1.8(7)
B1 C9 C10 C11 -173.4(5)
C9 C10 C11 C12 1.2(8)
C9 C10 C11 C15 -178.9(5)
C10 C11 C12 C13 -0.2(7)
C15 C11 C12 C13 179.9(5)
C11 C12 C13 C14 -0.2(7)
C11 C12 C13 C16 -177.7(5)
C12 C13 C14 C9 -0.5(8)
C16 C13 C14 C9 177.0(5)
C10 C9 C14 C13 1.5(7)
B1 C9 C14 C13 172.9(5)
C12 C11 C15 F9 -7.1(8)
C10 C11 C15 F9 173.0(5)
C12 C11 C15 F7 116.3(5)
C10 C11 C15 F7 -63.6(6)
C12 C11 C15 F8 -127.6(5)
C10 C11 C15 F8 52.5(7)
C14 C13 C16 F10B -51.6(10)
C12 C13 C16 F10B 125.9(8)
C14 C13 C16 F12A 152.2(6)
C12 C13 C16 F12A -30.2(8)
C14 C13 C16 F10A -85.7(7)
C12 C13 C16 F10A 91.9(7)
C14 C13 C16 F11A 32.1(8)
C12 C13 C16 F11A -150.4(6)
C14 C13 C16 F11B 69.0(8)
C12 C13 C16 F11B -113.5(7)
C14 C13 C16 F12B 179.9(7)
C12 C13 C16 F12B -2.6(9)
C22 C17 C18 C19 0.8(7)
B1 C17 C18 C19 176.3(5)
C17 C18 C19 C20 -0.5(8)
C17 C18 C19 C23 179.0(5)
C18 C19 C20 C21 0.0(8)
C23 C19 C20 C21 -179.5(5)
C19 C20 C21 C22 0.2(8)
C19 C20 C21 C24 179.6(5)
C20 C21 C22 C17 0.1(8)
C24 C21 C22 C17 -179.2(5)
C18 C17 C22 C21 -0.6(7)
B1 C17 C22 C21 -176.4(5)
C20 C19 C23 F13A 97.4(8)
C18 C19 C23 F13A -82.1(8)
C20 C19 C23 F13B -85.8(10)
C18 C19 C23 F13B 94.7(10)
C20 C19 C23 F14A -135.5(6)
C18 C19 C23 F14A 45.0(7)
C20 C19 C23 F15B 60.4(10)
C18 C19 C23 F15B -119.1(9)
C20 C19 C23 F15A -25.6(7)
C18 C19 C23 F15A 154.9(5)
C20 C19 C23 F14B 162.2(7)
C18 C19 C23 F14B -17.3(8)
C20 C21 C24 F16 13.9(8)
C22 C21 C24 F16 -166.8(5)
C20 C21 C24 F17 134.0(6)
C22 C21 C24 F17 -46.7(8)
C20 C21 C24 F18 -111.4(7)
C22 C21 C24 F18 68.0(8)
C30 C25 C26 C27 1.1(7)
B1 C25 C26 C27 177.2(4)
C25 C26 C27 C28 0.1(7)
C25 C26 C27 C31 -179.6(4)
C26 C27 C28 C29 -0.4(7)
C31 C27 C28 C29 179.3(4)
C27 C28 C29 C30 -0.6(7)
C27 C28 C29 C32 179.7(4)
C28 C29 C30 C25 1.9(7)
C32 C29 C30 C25 -178.4(4)
C26 C25 C30 C29 -2.1(7)
B1 C25 C30 C29 -178.3(4)
C28 C27 C31 F20 14.2(7)
C26 C27 C31 F20 -166.1(5)
C28 C27 C31 F19 135.4(5)
C26 C27 C31 F19 -45.0(7)
C28 C27 C31 F21 -107.4(6)
C26 C27 C31 F21 72.2(6)
C28 C29 C32 F24 -172.4(4)
C30 C29 C32 F24 7.9(7)
C28 C29 C32 F22 65.3(6)
C30 C29 C32 F22 -114.4(5)
C28 C29 C32 F23 -52.5(6)
C30 C29 C32 F23 127.8(5)
N1 C34A C35A N2 52.5(16)
N1 C34A C35A Na1 6.6(10)
N1 C34B C35B N2 -59.7(11)
N2 C37A C38A N3 59.1(17)
N2 C37A C38A Na1 13.6(9)
N2 C37B C38B N3 -53.6(12)
N3 C40A C41A N1 68.7(17)
N3 C40B C41B N1 -54.6(12)
N4 C43 C44 N5 -46.0(11)
N5 C45 C47 N6 -47.8(11)
N6 C49 C50 N4 -46.6(11)
C10 C9 B1 C25 -151.2(4)
C14 C9 B1 C25 37.8(6)
C10 C9 B1 C1 88.0(5)
C14 C9 B1 C1 -82.9(5)
C10 C9 B1 C17 -34.2(6)
C14 C9 B1 C17 154.8(4)
C26 C25 B1 C9 32.5(6)
C30 C25 B1 C9 -151.6(4)
C26 C25 B1 C1 147.6(4)
C30 C25 B1 C1 -36.5(6)
C26 C25 B1 C17 -88.6(5)
C30 C25 B1 C17 87.3(5)
C2 C1 B1 C9 -82.2(5)
C6 C1 B1 C9 87.5(5)
C2 C1 B1 C25 156.5(4)
C6 C1 B1 C25 -33.8(6)
C2 C1 B1 C17 38.3(7)
C6 C1 B1 C17 -152.0(4)
C18 C17 B1 C9 143.8(5)
C22 C17 B1 C9 -40.8(6)
C18 C17 B1 C25 -94.0(5)
C22 C17 B1 C25 81.3(5)
C18 C17 B1 C1 28.6(7)
C22 C17 B1 C1 -156.1(4)
C40A C41A N1 C33 180.0(11)
C40A C41A N1 C34A 58.6(15)
C40A C41A N1 C34B 50.6(18)
C40A C41A N1 C41B 55.9(13)
C40A C41A N1 Na1 -64.7(12)
C35A C34A N1 C41A -125.2(11)
C35A C34A N1 C33 118.3(11)
C35A C34A N1 C34B 35(2)
C35A C34A N1 C41B -124.0(11)
C35A C34A N1 Na1 -8.8(14)
C35B C34B N1 C41A -56.4(14)
C35B C34B N1 C33 176.4(7)
C35B C34B N1 C34A -81(3)
C35B C34B N1 C41B -58.8(10)
C35B C34B N1 Na1 58.5(8)
C40B C41B N1 C41A -49.1(14)
C40B C41B N1 C33 -112.2(8)
C40B C41B N1 C34A 133.2(10)
C40B C41B N1 C34B 126.9(9)
C40B C41B N1 Na1 16.6(10)
C38A C37A N2 C36 117.9(9)
C38A C37A N2 C35B -128.4(11)
C38A C37A N2 C35A -130.7(10)
C38A C37A N2 C37B 35.3(8)
C38A C37A N2 Na1 -19.2(13)
C34B C35B N2 C37A 138.5(10)
C34B C35B N2 C36 -111.5(8)
C34B C35B N2 C35A -45.0(9)
C34B C35B N2 C37B 129.6(7)
C34B C35B N2 Na1 23.7(9)
C34A C35A N2 C37A 61.3(14)
Na1 C35A N2 C37A 124.7(7)
C34A C35A N2 C36 -177.6(10)
Na1 C35A N2 C36 -114.2(4)
C34A C35A N2 C35B 57.7(11)
Na1 C35A N2 C35B 121.0(10)
C34A C35A N2 C37B 49.4(18)
Na1 C35A N2 C37B 112.7(10)
C34A C35A N2 Na1 -63.3(11)
C38B C37B N2 C37A -73.8(13)
C38B C37B N2 C36 176.5(8)
C38B C37B N2 C35B -57.6(10)
C38B C37B N2 C35A -52.5(16)
C38B C37B N2 Na1 60.1(9)
C37B C38B N3 C40A 121.6(10)
C37B C38B N3 C39 -116.3(7)
C37B C38B N3 C40B 131.1(8)
C37B C38B N3 C38A -26.2(12)
C37B C38B N3 Na1 13.8(9)
C41A C40A N3 C38B -144.3(13)
C41A C40A N3 C39 106.6(12)
C41A C40A N3 C40B 52.7(10)
C41A C40A N3 C38A -130.5(12)
C41A C40A N3 Na1 -28.8(14)
C41B C40B N3 C38B -65.9(10)
C41B C40B N3 C40A -47.6(11)
C41B C40B N3 C39 176.2(8)
C41B C40B N3 C38A -52.0(14)
C41B C40B N3 Na1 59.8(8)
C37A C38A N3 C38B 83.6(18)
Na1 C38A N3 C38B 144.8(15)
C37A C38A N3 C40A 50.7(16)
Na1 C38A N3 C40A 111.8(7)
C37A C38A N3 C39 -177.3(12)
Na1 C38A N3 C39 -116.1(5)
C37A C38A N3 C40B 53.0(19)
Na1 C38A N3 C40B 114.2(9)
C37A C38A N3 Na1 -61.2(14)
C49 C50 N4 C42 170.0(7)
C49 C50 N4 C43 -64.7(9)
C49 C50 N4 Na2 55.5(8)
C44 C43 N4 C42 -112.5(7)
C44 C43 N4 C50 123.6(8)
C44 C43 N4 Na2 8.6(8)
C47 C45 N5 C44 123.4(8)
C47 C45 N5 C46 -114.2(8)
C47 C45 N5 Na2 11.8(8)
C43 C44 N5 C45 -64.6(9)
C43 C44 N5 C46 171.2(7)
C43 C44 N5 Na2 52.8(8)
C45 C47 N6 C48 172.1(7)
C45 C47 N6 C49 -64.4(9)
C45 C47 N6 Na2 53.6(8)
C50 C49 N6 C48 -114.1(8)
C50 C49 N6 C47 123.2(8)
C50 C49 N6 Na2 8.8(9)
