#------------------------------------------------------------------------------
#$Date: 2024-04-09 11:47:00 +0300 (Tue, 09 Apr 2024) $
#$Revision: 291143 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/10/7701090.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_7701090
loop_
_publ_author_name
'Wozniak, Derek I.'
'Hicks, Andrew J.'
'Sabbers, William A.'
'Dobereiner, Graham E.'
_publ_section_title
;
 Imidazolyl-phenyl (IMP) anions: a modular structure for tuning solubility
 and coordinating ability.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14138
_journal_page_last               14155
_journal_paper_doi               10.1039/c9dt03511g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C104 H56 B4 F60 N4 Na4 O8'
_chemical_formula_sum            'C104 H56 B4 F60 N4 Na4 O8'
_chemical_formula_weight         2764.72
_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
_audit_creation_date             2019-02-20
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-05-30 deposited with the CCDC.    2019-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                96.896(4)
_cell_angle_beta                 99.379(5)
_cell_angle_gamma                114.259(4)
_cell_formula_units_Z            1
_cell_length_a                   11.173(3)
_cell_length_b                   12.137(3)
_cell_length_c                   22.128(5)
_cell_measurement_reflns_used    6475
_cell_measurement_temperature    108(2)
_cell_measurement_theta_max      25.90
_cell_measurement_theta_min      2.46
_cell_volume                     2640.2(11)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      107.92
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.1116
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            40566
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.961
_diffrn_reflns_theta_min         1.881
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0640 before and 0.0499 after correction. The Ratio of minimum to maximum transmission is 0.9324. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_description       plate
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.054
_refine_diff_density_max         1.183
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         12359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1674
_refine_ls_R_factor_gt           0.0815
_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)+(0.0704P)²+10.2582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1909
_refine_ls_wR_factor_ref         0.2242
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6411
_reflns_number_total             12359
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03511g3.cif
_cod_data_source_block           mo_6055_0m_a
_cod_depositor_comments
;
Adding full bibliography for 7701086--7701108.cif.

2024-04-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C52 H28 B2 F30 N2 Na2 O4'
_cod_original_formula_weight         1382.36
_cod_original_formula_moiety         'C52 H28 B2 F30 N2 Na2 O4'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        2640.2(10)
_cod_database_code               7701090
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C32(H32A,H32B), C4(H4A,H4B), C33(H33A,H33B), C2(H2A,H2B),
 C3(H3A,H3B), C30(H30A,H30B), C28(H28A,H28B), C27(H27A,H27B), C29(H29A,H29B),
 C23(H23A,H23B), C26(H26A,H26B), C25(H25A,H25B), C24(H24A,H24B)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Na1 Na 0.3623(2) 0.48849(19) 0.31240(10) 0.0302(5) Uani 1 1 d .
Na2 Na 0.2341(2) 0.1906(2) 0.22410(10) 0.0347(5) Uani 1 1 d .
F21 F 0.2978(3) -0.0620(3) 0.44237(13) 0.0239(7) Uani 1 1 d .
F16 F 0.4145(3) 0.3602(3) 0.40300(14) 0.0267(7) Uani 1 1 d .
F25 F 0.2802(3) 0.3195(3) 0.50135(13) 0.0255(7) Uani 1 1 d .
F22 F 0.4278(3) -0.0361(3) 0.55852(14) 0.0290(7) Uani 1 1 d .
F26 F 0.0958(3) 0.0073(3) 0.25602(13) 0.0272(7) Uani 1 1 d .
F30 F 0.0452(3) -0.0988(3) 0.45315(13) 0.0282(7) Uani 1 1 d .
F1 F 0.5295(3) 0.6706(3) 0.26051(13) 0.0269(7) Uani 1 1 d .
F20 F 0.2983(3) -0.0569(3) 0.31241(15) 0.0276(7) Uani 1 1 d .
F11 F 0.1773(3) 0.3021(3) 0.13801(14) 0.0293(7) Uani 1 1 d .
F24 F 0.4225(3) 0.3491(3) 0.61430(13) 0.0283(7) Uani 1 1 d .
F23 F 0.5030(3) 0.1737(3) 0.64528(13) 0.0304(7) Uani 1 1 d .
F17 F 0.6418(3) 0.4310(3) 0.36440(16) 0.0365(8) Uani 1 1 d .
F6 F 0.3186(3) 0.3047(3) 0.04050(14) 0.0347(8) Uani 1 1 d .
F15 F 0.3203(3) 0.7331(3) 0.20722(16) 0.0351(8) Uani 1 1 d .
F29 F -0.1448(3) -0.3212(3) 0.39504(15) 0.0356(8) Uani 1 1 d .
F2 F 0.7251(3) 0.9017(3) 0.30188(16) 0.0370(8) Uani 1 1 d .
F27 F -0.0989(3) -0.2149(3) 0.19971(14) 0.0354(8) Uani 1 1 d .
F28 F -0.2232(3) -0.3835(3) 0.26739(16) 0.0369(8) Uani 1 1 d .
F19 F 0.5287(3) 0.0180(3) 0.27724(16) 0.0385(8) Uani 1 1 d .
F12 F -0.0424(3) 0.2568(3) 0.18065(16) 0.0392(8) Uani 1 1 d .
F14 F 0.0991(3) 0.6827(3) 0.24764(16) 0.0394(8) Uani 1 1 d .
F18 F 0.7066(3) 0.2613(3) 0.30358(16) 0.0393(9) Uani 1 1 d .
O2 O 0.1920(3) 0.2899(3) 0.30412(15) 0.0216(8) Uani 1 1 d .
F10 F 0.2608(4) 0.6716(3) 0.07055(16) 0.0413(9) Uani 1 1 d .
F13 F -0.0859(3) 0.4461(4) 0.23676(17) 0.0448(9) Uani 1 1 d .
O1 O 0.4071(3) 0.3841(3) 0.23459(16) 0.0253(8) Uani 1 1 d .
F5 F 0.5179(4) 0.7238(3) 0.05147(16) 0.0483(10) Uani 1 1 d .
F9 F 0.0981(4) 0.5979(4) -0.04382(17) 0.0546(11) Uani 1 1 d .
F7 F 0.1542(4) 0.2319(4) -0.07085(16) 0.0512(10) Uani 1 1 d .
O4 O 0.2873(4) 0.5837(4) 0.38854(19) 0.0376(10) Uani 1 1 d .
N2 N 0.1248(4) 0.1841(4) 0.38236(18) 0.0182(9) Uani 1 1 d .
F3 F 0.8199(4) 1.0444(3) 0.2198(2) 0.0620(12) Uani 1 1 d .
F8 F 0.0382(4) 0.3746(4) -0.11555(17) 0.0618(12) Uani 1 1 d .
F4 F 0.7136(4) 0.9528(4) 0.0941(2) 0.0689(13) Uani 1 1 d .
N1 N 0.4709(4) 0.4665(4) 0.1497(2) 0.0243(10) Uani 1 1 d .
C46 C 0.3222(5) 0.0407(4) 0.4843(2) 0.0183(10) Uani 1 1 d .
C35 C 0.3397(5) 0.1484(4) 0.3583(2) 0.0171(10) Uani 1 1 d .
C41 C 0.2776(5) 0.1253(4) 0.4646(2) 0.0181(10) Uani 1 1 d .
C47 C 0.0887(5) -0.0351(4) 0.3583(2) 0.0178(10) Uani 1 1 d .
C31 C 0.1182(5) 0.2566(4) 0.3420(2) 0.0177(10) Uani 1 1 d .
C45 C 0.3925(5) 0.0528(5) 0.5436(2) 0.0218(11) Uani 1 1 d .
C44 C 0.4286(5) 0.1577(5) 0.5884(2) 0.0221(11) Uani 1 1 d .
O3 O 0.2426(6) 0.0608(4) 0.1427(2) 0.0628(15) Uani 1 1 d .
C42 C 0.3138(5) 0.2263(4) 0.5120(2) 0.0190(10) Uani 1 1 d .
C48 C 0.0407(5) -0.0726(4) 0.2935(2) 0.0190(10) Uani 1 1 d .
C36 C 0.4352(5) 0.2704(5) 0.3706(2) 0.0192(10) Uani 1 1 d .
C52 C 0.0178(5) -0.1233(5) 0.3897(2) 0.0206(11) Uani 1 1 d .
C1 C 0.4754(5) 0.4011(5) 0.1934(2) 0.0250(12) Uani 1 1 d .
C37 C 0.5560(5) 0.3106(5) 0.3520(3) 0.0254(12) Uani 1 1 d .
C49 C -0.0604(5) -0.1866(5) 0.2616(2) 0.0238(11) Uani 1 1 d .
C43 C 0.3868(5) 0.2446(5) 0.5722(2) 0.0219(11) Uani 1 1 d .
C16 C 0.5703(5) 0.7384(5) 0.2170(3) 0.0257(12) Uani 1 1 d .
C17 C 0.2671(5) 0.5207(5) 0.1721(2) 0.0213(11) Uani 1 1 d .
C34 C 0.0112(5) 0.1551(5) 0.4136(2) 0.0226(11) Uani 1 1 d .
H34A H 0.0414 0.1573 0.4586 0.027 Uiso 1 1 calc R
H34B H -0.0627 0.0723 0.3937 0.027 Uiso 1 1 calc R
C22 C 0.1658(5) 0.4021(5) 0.1664(2) 0.0263(12) Uani 1 1 d .
C50 C -0.1226(5) -0.2706(5) 0.2968(3) 0.0268(12) Uani 1 1 d .
C40 C 0.3772(5) 0.0660(5) 0.3269(2) 0.0218(11) Uani 1 1 d .
C51 C -0.0839(5) -0.2403(5) 0.3609(2) 0.0235(11) Uani 1 1 d .
C11 C 0.5076(5) 0.6867(5) 0.1546(3) 0.0270(12) Uani 1 1 d .
C18 C 0.2362(5) 0.6108(5) 0.2000(2) 0.0256(12) Uani 1 1 d .
C20 C 0.0269(5) 0.4697(6) 0.2158(3) 0.0311(13) Uani 1 1 d .
C39 C 0.4987(5) 0.1027(5) 0.3083(3) 0.0274(12) Uani 1 1 d .
C32 C 0.0028(5) 0.2903(5) 0.3458(3) 0.0271(12) Uani 1 1 d .
H32A H 0.0322 0.3798 0.3479 0.033 Uiso 1 1 calc R
H32B H -0.0741 0.2435 0.3092 0.033 Uiso 1 1 calc R
C15 C 0.6724(5) 0.8563(5) 0.2400(3) 0.0313(13) Uani 1 1 d .
C21 C 0.0481(5) 0.3739(5) 0.1874(3) 0.0297(13) Uani 1 1 d .
C4 C 0.5800(5) 0.4794(5) 0.1161(3) 0.0285(13) Uani 1 1 d .
H4A H 0.6615 0.5582 0.1345 0.034 Uiso 1 1 calc R
H4B H 0.5492 0.4764 0.0711 0.034 Uiso 1 1 calc R
C5 C 0.3045(5) 0.4968(5) 0.0616(2) 0.0283(13) Uani 1 1 d .
C38 C 0.5884(5) 0.2259(5) 0.3214(2) 0.0257(12) Uani 1 1 d .
C10 C 0.2687(5) 0.3834(5) 0.0225(3) 0.0298(13) Uani 1 1 d .
C19 C 0.1215(6) 0.5879(5) 0.2219(3) 0.0287(12) Uani 1 1 d .
C12 C 0.5632(6) 0.7646(6) 0.1148(3) 0.0369(14) Uani 1 1 d .
C33 C -0.0352(6) 0.2549(6) 0.4056(3) 0.0324(13) Uani 1 1 d .
H33A H -0.1338 0.2226 0.4014 0.039 Uiso 1 1 calc R
H33B H 0.0121 0.3263 0.4414 0.039 Uiso 1 1 calc R
C14 C 0.7201(6) 0.9298(5) 0.1985(3) 0.0399(16) Uani 1 1 d .
C6 C 0.2404(6) 0.5639(6) 0.0363(3) 0.0318(13) Uani 1 1 d .
C9 C 0.1831(6) 0.3435(6) -0.0360(3) 0.0358(14) Uani 1 1 d .
C7 C 0.1545(6) 0.5254(7) -0.0226(3) 0.0383(16) Uani 1 1 d .
C2 C 0.5743(6) 0.3476(5) 0.1882(3) 0.0292(13) Uani 1 1 d .
H2A H 0.5328 0.2583 0.1887 0.035 Uiso 1 1 calc R
H2B H 0.6560 0.3906 0.2229 0.035 Uiso 1 1 calc R
C8 C 0.1230(6) 0.4134(7) -0.0582(3) 0.0411(16) Uani 1 1 d .
C3 C 0.6090(6) 0.3690(6) 0.1250(3) 0.0355(14) Uani 1 1 d .
H3A H 0.7050 0.3890 0.1268 0.043 Uiso 1 1 calc R
H3B H 0.5510 0.2959 0.0911 0.043 Uiso 1 1 calc R
C30 C 0.3066(7) 0.5574(6) 0.4517(3) 0.0401(15) Uani 1 1 d .
H30A H 0.4021 0.5756 0.4682 0.048 Uiso 1 1 calc R
H30B H 0.2489 0.4695 0.4509 0.048 Uiso 1 1 calc R
C13 C 0.6652(6) 0.8829(6) 0.1354(3) 0.0434(16) Uani 1 1 d .
C28 C 0.1515(7) 0.6428(6) 0.4457(3) 0.0428(16) Uani 1 1 d .
H28A H 0.0655 0.5688 0.4415 0.051 Uiso 1 1 calc R
H28B H 0.1396 0.7179 0.4589 0.051 Uiso 1 1 calc R
C27 C 0.1984(7) 0.6447(6) 0.3856(3) 0.0387(15) Uani 1 1 d .
H27A H 0.1201 0.6004 0.3493 0.046 Uiso 1 1 calc R
H27B H 0.2477 0.7308 0.3809 0.046 Uiso 1 1 calc R
C29 C 0.2673(7) 0.6394(6) 0.4914(3) 0.0466(17) Uani 1 1 d .
H29A H 0.3431 0.7229 0.5073 0.056 Uiso 1 1 calc R
H29B H 0.2368 0.6040 0.5273 0.056 Uiso 1 1 calc R
B2 B 0.2056(5) 0.1058(5) 0.3899(3) 0.0175(11) Uani 1 1 d .
B1 B 0.3918(6) 0.5432(5) 0.1354(3) 0.0226(13) Uani 1 1 d .
C23 C 0.1447(13) 0.0248(10) 0.0828(5) 0.111(4) Uani 1 1 d .
H23A H 0.0517 -0.0163 0.0888 0.133 Uiso 1 1 calc R
H23B H 0.1544 0.0989 0.0656 0.133 Uiso 1 1 calc R
C26 C 0.3110(16) -0.0144(11) 0.1373(5) 0.137(6) Uani 1 1 d .
H26A H 0.2606 -0.0949 0.1483 0.164 Uiso 1 1 calc R
H26B H 0.4029 0.0268 0.1650 0.164 Uiso 1 1 calc R
C25 C 0.3171(15) -0.0321(10) 0.0669(6) 0.130(5) Uani 1 1 d .
H25A H 0.3827 0.0436 0.0569 0.156 Uiso 1 1 calc R
H25B H 0.3359 -0.1029 0.0535 0.156 Uiso 1 1 calc R
C24 C 0.1696(13) -0.0583(11) 0.0404(6) 0.117(4) Uani 1 1 d .
H24A H 0.1576 -0.0420 -0.0024 0.140 Uiso 1 1 calc R
H24B H 0.1075 -0.1452 0.0391 0.140 Uiso 1 1 calc R
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'
O O 0.0106 0.0060 '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
F16 Na1 Na2 78.27(9) . .
F1 Na1 Na2 114.66(10) . .
F1 Na1 F16 132.49(12) . .
F24 Na1 Na2 139.82(11) 2_666 .
F24 Na1 F16 77.47(11) 2_666 .
F24 Na1 F1 63.65(10) 2_666 .
O2 Na1 Na2 39.67(10) . .
O2 Na1 F16 64.59(11) . .
O2 Na1 F1 151.59(14) . .
O2 Na1 F24 141.42(14) . 2_666
O2 Na1 O4 94.28(15) . .
O1 Na1 Na2 40.81(10) . .
O1 Na1 F16 95.25(13) . .
O1 Na1 F1 75.78(12) . .
O1 Na1 F24 111.04(14) . 2_666
O1 Na1 O2 80.44(14) . .
O1 Na1 O4 173.14(17) . .
O4 Na1 Na2 133.62(13) . .
O4 Na1 F16 86.34(13) . .
O4 Na1 F1 108.01(14) . .
O4 Na1 F24 75.82(13) . 2_666
F26 Na2 Na1 124.61(11) . .
F26 Na2 F11 131.34(14) . .
F26 Na2 C1 163.44(16) . .
F11 Na2 Na1 80.06(9) . .
F11 Na2 C1 63.02(12) . .
O2 Na2 Na1 41.75(10) . .
O2 Na2 F26 84.65(13) . .
O2 Na2 F11 98.29(13) . .
O2 Na2 O1 81.59(14) . .
O2 Na2 O3 169.97(19) . .
O2 Na2 C1 102.53(15) . .
O1 Na2 Na1 39.88(10) . .
O1 Na2 F26 157.35(15) . .
O1 Na2 F11 68.80(12) . .
O1 Na2 C1 21.14(13) . .
O3 Na2 Na1 148.14(15) . .
O3 Na2 F26 86.21(16) . .
O3 Na2 F11 84.71(16) . .
O3 Na2 O1 108.37(17) . .
O3 Na2 C1 87.37(17) . .
C1 Na2 Na1 60.78(12) . .
C36 F16 Na1 104.1(3) . .
C48 F26 Na2 160.8(3) . .
C16 F1 Na1 158.4(3) . .
C22 F11 Na2 108.3(3) . .
C43 F24 Na1 136.3(3) . 2_666
Na2 O2 Na1 98.58(15) . .
C31 O2 Na1 126.0(3) . .
C31 O2 Na2 134.7(3) . .
Na1 O1 Na2 99.31(15) . .
C1 O1 Na1 141.6(3) . .
C1 O1 Na2 117.8(3) . .
C30 O4 Na1 117.1(3) . .
C27 O4 Na1 134.3(3) . .
C27 O4 C30 107.2(5) . .
C31 N2 C34 109.8(4) . .
C31 N2 B2 131.7(4) . .
C34 N2 B2 116.8(4) . .
C1 N1 C4 109.5(4) . .
C1 N1 B1 132.5(4) . .
C4 N1 B1 117.3(4) . .
F21 C46 C41 119.2(4) . .
F21 C46 C45 115.6(4) . .
C45 C46 C41 125.2(5) . .
C36 C35 C40 114.0(4) . .
C36 C35 B2 121.2(4) . .
C40 C35 B2 124.1(4) . .
C46 C41 B2 120.3(4) . .
C42 C41 C46 112.2(4) . .
C42 C41 B2 127.2(4) . .
C48 C47 B2 120.6(4) . .
C52 C47 C48 112.5(4) . .
C52 C47 B2 126.6(5) . .
O2 C31 N2 126.4(4) . .
O2 C31 C32 123.3(4) . .
N2 C31 C32 110.3(4) . .
F22 C45 C46 120.7(5) . .
F22 C45 C44 119.6(4) . .
C46 C45 C44 119.7(5) . .
F23 C44 C45 120.3(4) . .
F23 C44 C43 121.7(5) . .
C43 C44 C45 118.0(4) . .
C23 O3 Na2 119.2(6) . .
C26 O3 Na2 134.3(5) . .
C26 O3 C23 105.7(7) . .
F25 C42 C41 120.6(4) . .
F25 C42 C43 114.2(4) . .
C41 C42 C43 125.1(4) . .
F26 C48 C47 119.5(4) . .
F26 C48 C49 114.6(4) . .
C49 C48 C47 125.9(4) . .
F16 C36 C35 120.5(4) . .
F16 C36 C37 115.1(4) . .
C35 C36 C37 124.4(5) . .
F30 C52 C47 120.4(4) . .
F30 C52 C51 114.9(4) . .
C47 C52 C51 124.7(5) . .
O1 C1 Na2 41.0(2) . .
O1 C1 N1 125.9(5) . .
O1 C1 C2 123.0(5) . .
N1 C1 Na2 127.4(3) . .
N1 C1 C2 111.1(5) . .
C2 C1 Na2 103.8(3) . .
F17 C37 C36 120.8(5) . .
F17 C37 C38 119.9(4) . .
C38 C37 C36 119.3(5) . .
F27 C49 C48 121.9(5) . .
F27 C49 C50 120.6(5) . .
C48 C49 C50 117.5(5) . .
F24 C43 C44 119.6(4) . .
F24 C43 C42 120.6(4) . .
C44 C43 C42 119.7(5) . .
F1 C16 C11 118.9(5) . .
F1 C16 C15 115.6(5) . .
C15 C16 C11 125.4(5) . .
C22 C17 B1 120.3(5) . .
C18 C17 C22 112.2(5) . .
C18 C17 B1 126.4(5) . .
N2 C34 H34A 110.8 . .
N2 C34 H34B 110.8 . .
N2 C34 C33 104.9(4) . .
H34A C34 H34B 108.8 . .
C33 C34 H34A 110.8 . .
C33 C34 H34B 110.8 . .
F11 C22 C17 120.2(5) . .
F11 C22 C21 114.5(5) . .
C21 C22 C17 125.3(5) . .
F28 C50 C49 119.6(5) . .
F28 C50 C51 120.0(5) . .
C51 C50 C49 120.4(5) . .
F20 C40 C35 122.2(4) . .
F20 C40 C39 114.6(5) . .
C35 C40 C39 123.3(5) . .
F29 C51 C52 120.7(5) . .
F29 C51 C50 120.5(5) . .
C50 C51 C52 118.8(4) . .
C16 C11 C12 112.8(5) . .
C16 C11 B1 118.8(4) . .
C12 C11 B1 128.1(5) . .
F15 C18 C17 120.9(5) . .
F15 C18 C19 114.3(5) . .
C19 C18 C17 124.8(5) . .
F13 C20 C21 120.2(5) . .
F13 C20 C19 120.8(5) . .
C19 C20 C21 119.0(5) . .
F19 C39 C40 120.4(5) . .
F19 C39 C38 119.9(5) . .
C38 C39 C40 119.7(5) . .
C31 C32 H32A 111.0 . .
C31 C32 H32B 111.0 . .
H32A C32 H32B 109.0 . .
C33 C32 C31 104.0(4) . .
C33 C32 H32A 111.0 . .
C33 C32 H32B 111.0 . .
F2 C15 C16 121.9(5) . .
F2 C15 C14 119.3(5) . .
C14 C15 C16 118.8(6) . .
F12 C21 C22 120.9(5) . .
F12 C21 C20 120.6(5) . .
C20 C21 C22 118.5(5) . .
N1 C4 H4A 110.9 . .
N1 C4 H4B 110.9 . .
N1 C4 C3 104.3(4) . .
H4A C4 H4B 108.9 . .
C3 C4 H4A 110.9 . .
C3 C4 H4B 110.9 . .
C10 C5 B1 126.0(5) . .
C6 C5 C10 113.2(5) . .
C6 C5 B1 120.0(5) . .
F18 C38 C37 121.1(5) . .
F18 C38 C39 119.6(5) . .
C37 C38 C39 119.3(5) . .
F6 C10 C5 121.0(5) . .
F6 C10 C9 115.3(5) . .
C9 C10 C5 123.6(5) . .
F14 C19 C18 120.4(5) . .
F14 C19 C20 119.3(5) . .
C20 C19 C18 120.2(5) . .
F5 C12 C11 119.8(5) . .
F5 C12 C13 116.2(5) . .
C13 C12 C11 123.9(6) . .
C34 C33 H33A 111.1 . .
C34 C33 H33B 111.1 . .
C32 C33 C34 103.1(4) . .
C32 C33 H33A 111.1 . .
C32 C33 H33B 111.1 . .
H33A C33 H33B 109.1 . .
F3 C14 C15 119.8(6) . .
F3 C14 C13 121.3(5) . .
C13 C14 C15 118.9(5) . .
F10 C6 C5 119.0(5) . .
F10 C6 C7 117.1(5) . .
C7 C6 C5 123.9(6) . .
F7 C9 C10 119.6(6) . .
F7 C9 C8 120.0(5) . .
C8 C9 C10 120.4(6) . .
F9 C7 C6 119.8(6) . .
C8 C7 F9 120.1(5) . .
C8 C7 C6 120.0(6) . .
C1 C2 H2A 110.9 . .
C1 C2 H2B 110.9 . .
C1 C2 C3 104.1(4) . .
H2A C2 H2B 109.0 . .
C3 C2 H2A 110.9 . .
C3 C2 H2B 110.9 . .
F8 C8 C9 120.8(6) . .
F8 C8 C7 120.4(6) . .
C7 C8 C9 118.8(5) . .
C4 C3 C2 102.1(5) . .
C4 C3 H3A 111.4 . .
C4 C3 H3B 111.4 . .
C2 C3 H3A 111.4 . .
C2 C3 H3B 111.4 . .
H3A C3 H3B 109.2 . .
O4 C30 H30A 110.5 . .
O4 C30 H30B 110.5 . .
O4 C30 C29 106.0(5) . .
H30A C30 H30B 108.7 . .
C29 C30 H30A 110.5 . .
C29 C30 H30B 110.5 . .
F4 C13 C12 120.5(6) . .
F4 C13 C14 119.5(5) . .
C14 C13 C12 120.0(5) . .
H28A C28 H28B 109.2 . .
C27 C28 H28A 111.3 . .
C27 C28 H28B 111.3 . .
C27 C28 C29 102.2(5) . .
C29 C28 H28A 111.3 . .
C29 C28 H28B 111.3 . .
O4 C27 C28 107.4(5) . .
O4 C27 H27A 110.2 . .
O4 C27 H27B 110.2 . .
C28 C27 H27A 110.2 . .
C28 C27 H27B 110.2 . .
H27A C27 H27B 108.5 . .
C30 C29 C28 102.3(5) . .
C30 C29 H29A 111.3 . .
C30 C29 H29B 111.3 . .
C28 C29 H29A 111.3 . .
C28 C29 H29B 111.3 . .
H29A C29 H29B 109.2 . .
N2 B2 C35 115.2(4) . .
N2 B2 C41 110.9(4) . .
N2 B2 C47 102.3(4) . .
C41 B2 C35 101.2(4) . .
C47 B2 C35 113.6(4) . .
C47 B2 C41 114.3(4) . .
N1 B1 C17 115.1(4) . .
N1 B1 C11 104.3(4) . .
N1 B1 C5 110.4(5) . .
C11 B1 C17 112.0(5) . .
C11 B1 C5 115.3(4) . .
C5 B1 C17 100.1(4) . .
O3 C23 H23A 110.0 . .
O3 C23 H23B 110.0 . .
H23A C23 H23B 108.4 . .
C24 C23 O3 108.3(10) . .
C24 C23 H23A 110.0 . .
C24 C23 H23B 110.0 . .
O3 C26 H26A 110.9 . .
O3 C26 H26B 110.9 . .
O3 C26 C25 104.3(8) . .
H26A C26 H26B 108.9 . .
C25 C26 H26A 110.9 . .
C25 C26 H26B 110.9 . .
C26 C25 H25A 112.6 . .
C26 C25 H25B 112.6 . .
H25A C25 H25B 110.1 . .
C24 C25 C26 95.9(10) . .
C24 C25 H25A 112.6 . .
C24 C25 H25B 112.6 . .
C23 C24 C25 104.8(9) . .
C23 C24 H24A 110.8 . .
C23 C24 H24B 110.8 . .
C25 C24 H24A 110.8 . .
C25 C24 H24B 110.8 . .
H24A C24 H24B 108.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 Na2 3.475(3) .
Na1 F16 2.810(4) .
Na1 F1 2.758(3) .
Na1 F24 2.523(4) 2_666
Na1 O2 2.340(4) .
Na1 O1 2.258(4) .
Na1 O4 2.380(5) .
Na2 F26 2.397(3) .
Na2 F11 2.606(4) .
Na2 O2 2.244(4) .
Na2 O1 2.301(4) .
Na2 O3 2.287(5) .
Na2 C1 3.100(5) .
F21 C46 1.359(6) .
F16 C36 1.352(6) .
F25 C42 1.364(5) .
F22 C45 1.349(5) .
F26 C48 1.370(5) .
F30 C52 1.355(6) .
F1 C16 1.356(6) .
F20 C40 1.348(6) .
F11 C22 1.362(6) .
F24 Na1 2.523(4) 2_666
F24 C43 1.347(6) .
F23 C44 1.334(6) .
F17 C37 1.340(6) .
F6 C10 1.356(6) .
F15 C18 1.363(6) .
F29 C51 1.341(5) .
F2 C15 1.347(7) .
F27 C49 1.324(6) .
F28 C50 1.359(6) .
F19 C39 1.352(6) .
F12 C21 1.335(6) .
F14 C19 1.354(6) .
F18 C38 1.352(5) .
O2 C31 1.255(6) .
F10 C6 1.341(7) .
F13 C20 1.347(6) .
O1 C1 1.264(6) .
F5 C12 1.365(7) .
F9 C7 1.361(7) .
F7 C9 1.358(7) .
O4 C30 1.472(7) .
O4 C27 1.460(7) .
N2 C31 1.342(6) .
N2 C34 1.481(6) .
N2 B2 1.562(7) .
F3 C14 1.340(7) .
F8 C8 1.352(6) .
F4 C13 1.348(7) .
N1 C1 1.332(6) .
N1 C4 1.493(6) .
N1 B1 1.551(7) .
C46 C41 1.397(7) .
C46 C45 1.373(7) .
C35 C36 1.384(7) .
C35 C40 1.390(7) .
C35 B2 1.672(7) .
C41 C42 1.382(7) .
C41 B2 1.658(7) .
C47 C48 1.392(7) .
C47 C52 1.385(7) .
C47 B2 1.644(7) .
C31 C32 1.516(7) .
C45 C44 1.382(7) .
C44 C43 1.379(7) .
O3 C23 1.463(11) .
O3 C26 1.417(12) .
C42 C43 1.383(7) .
C48 C49 1.382(7) .
C36 C37 1.386(7) .
C52 C51 1.391(7) .
C1 C2 1.506(8) .
C37 C38 1.365(8) .
C49 C50 1.383(7) .
C16 C11 1.381(8) .
C16 C15 1.379(8) .
C17 C22 1.393(7) .
C17 C18 1.384(8) .
C17 B1 1.669(8) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C34 C33 1.518(7) .
C22 C21 1.390(7) .
C50 C51 1.370(8) .
C40 C39 1.392(7) .
C11 C12 1.395(7) .
C11 B1 1.637(8) .
C18 C19 1.378(8) .
C20 C21 1.379(8) .
C20 C19 1.362(8) .
C39 C38 1.377(8) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C32 C33 1.510(7) .
C15 C14 1.375(8) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C4 C3 1.530(8) .
C5 C10 1.397(8) .
C5 C6 1.396(8) .
C5 B1 1.657(8) .
C10 C9 1.375(8) .
C12 C13 1.377(8) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C14 C13 1.375(9) .
C6 C7 1.382(8) .
C9 C8 1.368(9) .
C7 C8 1.361(9) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C2 C3 1.534(8) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C30 C29 1.493(9) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C28 C27 1.506(9) .
C28 C29 1.526(9) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C23 C24 1.436(15) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C26 C25 1.563(16) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C25 C24 1.539(17) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
