#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:45:40 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/10/7701086.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_7701086
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         'C53 H19 B2 F30 N2 Na O2, C4 H8 O, C3 H7'
_chemical_formula_sum            'C60 H34 B2 F30 N2 Na O3'
_chemical_formula_weight         1445.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-05-28
_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                90
_cell_angle_beta                 99.144(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0906(12)
_cell_length_b                   16.8592(13)
_cell_length_c                   23.0499(18)
_cell_measurement_reflns_used    4761
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.69
_cell_measurement_theta_min      2.40
_cell_volume                     5789.7(8)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.11
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_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  0.0823
_diffrn_reflns_av_unetI/netI     0.0841
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            56025
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.001
_diffrn_reflns_theta_min         1.510
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0564 before and 0.0527 after correction. The Ratio of minimum to maximum transmission is 0.9506. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_description       prism
_exptl_crystal_F_000             2892
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.118
_refine_diff_density_max         3.692
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         13889
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1670
_refine_ls_R_factor_gt           0.0960
_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)+(0.1880P)²+13.2796P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2815
_refine_ls_wR_factor_ref         0.3338
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7606
_reflns_number_total             13889
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03511g3.cif
_cod_data_source_block           mo_5534_0m_a
_cod_depositor_comments
'Adding full bibliography for 7701086--7701108.cif.'
_cod_database_code               7701086
_shelx_shelxl_version_number     2018/3
_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_max   0.980
_shelx_estimated_absorpt_t_min   0.966
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Rigid bond restraints
 O5, C54, C55, C56, C57
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
O5 \\sim C54 \\sim C55 \\sim C56 \\sim C57: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
4.a Rotating group:
 O4(H4A,H4B)
4.b Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,
 H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,H58B),
 C59(H59A,H59B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C12(H12)
4.d Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Na1 Na 0.5287(4) 0.4664(3) 0.4287(2) 0.1157(18) Uani 1 1 d . .
F1 F 0.49365(19) 0.73806(19) 0.06640(13) 0.0252(7) Uani 1 1 d . .
F2 F 0.6494(2) 0.7686(2) 0.03343(13) 0.0307(8) Uani 1 1 d . .
F3 F 0.8065(2) 0.7340(2) 0.10424(15) 0.0333(8) Uani 1 1 d . .
F4 F 0.80243(18) 0.67333(19) 0.21427(13) 0.0264(7) Uani 1 1 d . .
F5 F 0.64759(18) 0.64182(18) 0.24892(12) 0.0202(6) Uani 1 1 d . .
F6 F 0.40547(18) 0.59656(18) 0.07166(13) 0.0225(7) Uani 1 1 d . .
F7 F 0.2621(2) 0.6357(2) -0.00588(13) 0.0295(8) Uani 1 1 d . .
F8 F 0.1476(2) 0.7514(2) 0.01919(14) 0.0346(8) Uani 1 1 d . .
F9 F 0.18134(19) 0.82590(19) 0.12545(14) 0.0279(7) Uani 1 1 d . .
F10 F 0.31927(18) 0.78624(17) 0.20451(13) 0.0212(6) Uani 1 1 d . .
F11 F 0.4857(2) 0.83243(18) 0.19187(15) 0.0286(7) Uani 1 1 d . .
F12 F 0.5325(3) 0.9236(2) 0.28607(19) 0.0481(11) Uani 1 1 d . .
F13 F 0.5628(2) 0.8580(3) 0.39619(18) 0.0521(12) Uani 1 1 d . .
F14 F 0.5402(2) 0.6987(3) 0.40841(14) 0.0398(9) Uani 1 1 d . .
F15 F 0.4979(2) 0.6064(2) 0.31594(13) 0.0279(7) Uani 1 1 d . .
F16 F 0.39560(19) 0.41683(18) 0.07297(13) 0.0225(7) Uani 1 1 d . .
F17 F 0.2490(2) 0.3875(2) -0.00460(14) 0.0309(8) Uani 1 1 d . .
F18 F 0.1275(2) 0.2761(2) 0.01894(15) 0.0344(8) Uani 1 1 d . .
F19 F 0.15675(19) 0.1991(2) 0.12417(14) 0.0297(8) Uani 1 1 d . .
F20 F 0.29611(19) 0.23234(18) 0.20383(13) 0.0225(7) Uani 1 1 d . .
F21 F 0.4573(2) 0.17446(18) 0.19290(14) 0.0257(7) Uani 1 1 d . .
F22 F 0.4907(2) 0.0825(2) 0.28796(17) 0.0404(9) Uani 1 1 d . .
F23 F 0.5203(2) 0.1490(2) 0.39797(16) 0.0443(10) Uani 1 1 d . .
F24 F 0.5182(2) 0.3093(2) 0.40891(13) 0.0339(8) Uani 1 1 d . .
F25 F 0.4896(2) 0.40179(19) 0.31662(13) 0.0258(7) Uani 1 1 d . .
F26 F 0.63613(18) 0.34982(17) 0.24897(12) 0.0195(6) Uani 1 1 d . .
F27 F 0.78537(18) 0.30310(19) 0.21342(13) 0.0250(7) Uani 1 1 d . .
F28 F 0.7804(2) 0.2368(2) 0.10416(15) 0.0317(8) Uani 1 1 d . .
F29 F 0.6204(2) 0.2179(2) 0.03350(13) 0.0291(8) Uani 1 1 d . .
F30 F 0.47043(19) 0.26802(19) 0.06538(13) 0.0249(7) Uani 1 1 d . .
O1 O 0.6679(7) 0.4850(5) 0.3909(5) 0.128(4) Uani 1 1 d . .
O4 O 0.3922(4) 0.5130(4) 0.3918(3) 0.0655(16) Uani 1 1 d . .
H4A H 0.364331 0.478988 0.366031 0.098 Uiso 1 1 d GR .
H4B H 0.396670 0.556255 0.370855 0.098 Uiso 1 1 d GR .
N1 N 0.4457(2) 0.4380(2) 0.19858(16) 0.0125(8) Uani 1 1 d . .
N2 N 0.4508(2) 0.5709(2) 0.19841(17) 0.0148(8) Uani 1 1 d . .
C1 C 0.4911(3) 0.5026(3) 0.1856(2) 0.0134(9) Uani 1 1 d . .
C2 C 0.5762(3) 0.4992(3) 0.1608(2) 0.0167(10) Uani 1 1 d . .
C3 C 0.6578(3) 0.4953(3) 0.1999(3) 0.0204(11) Uani 1 1 d . .
H3 H 0.657980 0.496000 0.241100 0.025 Uiso 1 1 calc R .
C4 C 0.7388(3) 0.4903(3) 0.1776(3) 0.0285(13) Uani 1 1 d . .
H4 H 0.794005 0.486754 0.203797 0.034 Uiso 1 1 calc R .
C5 C 0.7384(4) 0.4906(3) 0.1178(3) 0.0308(13) Uani 1 1 d . .
H5 H 0.793707 0.488213 0.103096 0.037 Uiso 1 1 calc R .
C6 C 0.6592(4) 0.4944(3) 0.0790(3) 0.0287(13) Uani 1 1 d . .
H6 H 0.659867 0.494004 0.037888 0.034 Uiso 1 1 calc R .
C7 C 0.5772(3) 0.4987(3) 0.1006(2) 0.0191(10) Uani 1 1 d . .
H7 H 0.522352 0.501287 0.073931 0.023 Uiso 1 1 calc R .
C8 C 0.3709(3) 0.4660(3) 0.2215(2) 0.0152(9) Uani 1 1 d . .
C9 C 0.3028(3) 0.4248(3) 0.2438(2) 0.0179(10) Uani 1 1 d . .
H9 H 0.301549 0.368472 0.244581 0.021 Uiso 1 1 calc R .
C10 C 0.2375(3) 0.4694(3) 0.2645(2) 0.0203(11) Uani 1 1 d . .
H10 H 0.189688 0.443408 0.279119 0.024 Uiso 1 1 calc R .
C11 C 0.2411(3) 0.5536(3) 0.2642(2) 0.0199(10) Uani 1 1 d . .
H11 H 0.195410 0.583050 0.278497 0.024 Uiso 1 1 calc R .
C12 C 0.3097(3) 0.5933(3) 0.2435(2) 0.0170(10) Uani 1 1 d . .
H12 H 0.312665 0.649551 0.244077 0.020 Uiso 1 1 calc R .
C13 C 0.3742(3) 0.5483(3) 0.2218(2) 0.0146(9) Uani 1 1 d . .
C14 C 0.5604(3) 0.6816(3) 0.1588(2) 0.0165(10) Uani 1 1 d . .
C15 C 0.6436(3) 0.6714(3) 0.1940(2) 0.0164(10) Uani 1 1 d . .
C16 C 0.7257(3) 0.6876(3) 0.1772(2) 0.0197(10) Uani 1 1 d . .
C17 C 0.7277(3) 0.7185(3) 0.1224(2) 0.0224(11) Uani 1 1 d . .
C18 C 0.6478(3) 0.7347(3) 0.0864(2) 0.0209(11) Uani 1 1 d . .
C19 C 0.5670(3) 0.7166(3) 0.1048(2) 0.0177(10) Uani 1 1 d . .
C20 C 0.4842(3) 0.7146(3) 0.2483(2) 0.0178(10) Uani 1 1 d . .
C21 C 0.5012(3) 0.6858(3) 0.3052(2) 0.0222(11) Uani 1 1 d . .
C22 C 0.5247(3) 0.7324(4) 0.3545(2) 0.0271(13) Uani 1 1 d . .
C23 C 0.5357(4) 0.8119(4) 0.3491(3) 0.0336(15) Uani 1 1 d . .
C24 C 0.5206(4) 0.8451(4) 0.2936(3) 0.0331(14) Uani 1 1 d . .
C25 C 0.4971(3) 0.7965(3) 0.2459(2) 0.0225(11) Uani 1 1 d . .
C26 C 0.3742(3) 0.6910(3) 0.1418(2) 0.0156(10) Uani 1 1 d . .
C27 C 0.3515(3) 0.6538(3) 0.0872(2) 0.0177(10) Uani 1 1 d . .
C28 C 0.2774(3) 0.6735(3) 0.0457(2) 0.0201(10) Uani 1 1 d . .
C29 C 0.2199(3) 0.7310(3) 0.0588(2) 0.0234(11) Uani 1 1 d . .
C30 C 0.2368(3) 0.7683(3) 0.1122(2) 0.0211(11) Uani 1 1 d . .
C31 C 0.3117(3) 0.7473(3) 0.1522(2) 0.0174(10) Uani 1 1 d . .
C32 C 0.4656(3) 0.2932(3) 0.2488(2) 0.0178(10) Uani 1 1 d . .
C33 C 0.4700(3) 0.2113(3) 0.2461(2) 0.0210(11) Uani 1 1 d . .
C34 C 0.4867(4) 0.1620(3) 0.2948(3) 0.0272(12) Uani 1 1 d . .
C35 C 0.5025(3) 0.1942(4) 0.3503(3) 0.0302(13) Uani 1 1 d . .
C36 C 0.5008(3) 0.2759(4) 0.3550(2) 0.0244(12) Uani 1 1 d . .
C37 C 0.4840(3) 0.3232(3) 0.3056(2) 0.0212(11) Uani 1 1 d . .
C38 C 0.5433(3) 0.3178(3) 0.1581(2) 0.0154(9) Uani 1 1 d . .
C39 C 0.6275(3) 0.3205(3) 0.1935(2) 0.0170(10) Uani 1 1 d . .
C40 C 0.7065(3) 0.2949(3) 0.1768(2) 0.0180(10) Uani 1 1 d . .
C41 C 0.7049(3) 0.2621(3) 0.1224(2) 0.0210(11) Uani 1 1 d . .
C42 C 0.6230(3) 0.2533(3) 0.0859(2) 0.0212(11) Uani 1 1 d . .
C43 C 0.5457(3) 0.2813(3) 0.1043(2) 0.0178(10) Uani 1 1 d . .
C44 C 0.3583(3) 0.3237(3) 0.1420(2) 0.0149(9) Uani 1 1 d . .
C45 C 0.2920(3) 0.2706(3) 0.1521(2) 0.0179(10) Uani 1 1 d . .
C46 C 0.2158(3) 0.2537(3) 0.1116(2) 0.0221(11) Uani 1 1 d . .
C47 C 0.2007(3) 0.2921(3) 0.0583(2) 0.0234(11) Uani 1 1 d . .
C48 C 0.2626(3) 0.3479(3) 0.0468(2) 0.0207(11) Uani 1 1 d . .
C49 C 0.3376(3) 0.3625(3) 0.0885(2) 0.0176(10) Uani 1 1 d . .
C50 C 0.7234(11) 0.4188(7) 0.3839(6) 0.123(6) Uani 1 1 d . .
H50A H 0.689176 0.379903 0.356991 0.147 Uiso 1 1 calc R .
H50B H 0.741525 0.392610 0.422433 0.147 Uiso 1 1 calc R .
C51 C 0.7164(16) 0.5551(8) 0.3832(8) 0.173(10) Uani 1 1 d . .
H51A H 0.731371 0.582569 0.421403 0.207 Uiso 1 1 calc R .
H51B H 0.678009 0.590950 0.355893 0.207 Uiso 1 1 calc R .
C52 C 0.8055(13) 0.5375(9) 0.3580(9) 0.150(8) Uani 1 1 d . .
H52A H 0.802380 0.558372 0.317554 0.180 Uiso 1 1 calc R .
H52B H 0.858373 0.560463 0.383325 0.180 Uiso 1 1 calc R .
C53 C 0.8084(11) 0.4445(7) 0.3589(9) 0.147(7) Uani 1 1 d . .
H53A H 0.807220 0.423218 0.318725 0.177 Uiso 1 1 calc R .
H53B H 0.863367 0.425309 0.384229 0.177 Uiso 1 1 calc R .
B1 B 0.4538(3) 0.3442(3) 0.1863(2) 0.0160(11) Uani 1 1 d . .
B2 B 0.4675(3) 0.6638(3) 0.1861(2) 0.0162(11) Uani 1 1 d . .
O5 O 0.2266(7) 0.4940(6) 0.4364(5) 0.123(3) Uani 1 1 d . U
C54 C 0.1820(13) 0.5637(10) 0.4393(9) 0.164(6) Uani 1 1 d . U
H54A H 0.205919 0.589273 0.477204 0.197 Uiso 1 1 calc R .
H54B H 0.197237 0.598698 0.407771 0.197 Uiso 1 1 calc R .
C55 C 0.0943(13) 0.5616(10) 0.4346(10) 0.178(7) Uani 1 1 d . U
H55A H 0.065232 0.593102 0.400580 0.214 Uiso 1 1 calc R .
H55B H 0.074073 0.581467 0.470777 0.214 Uiso 1 1 calc R .
C56 C 0.0766(11) 0.4822(11) 0.4266(12) 0.191(8) Uani 1 1 d . U
H56A H 0.045089 0.462981 0.458434 0.229 Uiso 1 1 calc R .
H56B H 0.035839 0.474589 0.388868 0.229 Uiso 1 1 calc R .
C57 C 0.1510(10) 0.4381(7) 0.4261(8) 0.128(5) Uani 1 1 d . U
H57A H 0.148925 0.411165 0.387798 0.153 Uiso 1 1 calc R .
H57B H 0.156668 0.397461 0.457510 0.153 Uiso 1 1 calc R .
C58 C 0.0457(4) 0.5147(4) 0.0130(3) 0.0415(16) Uani 1 1 d . .
H58A H 0.044025 0.573398 0.013938 0.050 Uiso 1 1 calc R .
H58B H 0.088370 0.499233 -0.013528 0.050 Uiso 1 1 calc R .
C59 C 0.0820(5) 0.4852(4) 0.0742(3) 0.0442(17) Uani 1 1 d . .
H59A H 0.037196 0.497303 0.099999 0.053 Uiso 1 1 calc R .
H59B H 0.087521 0.426752 0.072571 0.053 Uiso 1 1 calc R .
C60 C 0.1695(5) 0.5177(4) 0.1020(3) 0.0467(17) Uani 1 1 d . .
H60A H 0.214216 0.508956 0.076159 0.070 Uiso 1 1 calc GR .
H60B H 0.188847 0.491083 0.139705 0.070 Uiso 1 1 calc GR .
H60C H 0.163515 0.574770 0.108688 0.070 Uiso 1 1 calc GR .
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'
F F 0.0171 0.0103 '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'
Na Na 0.0362 0.0249 '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'
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
F24 Na1 Na1 115.8(3) . 3_666
F24 Na1 F25 57.18(14) . .
F25 Na1 Na1 154.0(3) . 3_666
O1 Na1 Na1 128.2(4) . 3_666
O1 Na1 F24 95.6(3) . .
O1 Na1 F25 77.5(3) . .
O4 Na1 Na1 84.2(3) . 3_666
O4 Na1 F24 104.8(3) . .
O4 Na1 F25 74.8(2) . .
O4 Na1 O1 128.0(4) . .
C36 F24 Na1 124.3(3) . .
C37 F25 Na1 123.9(3) . .
C50 O1 Na1 120.1(10) . .
C51 O1 Na1 130.5(12) . .
C51 O1 C50 108.4(15) . .
C1 N1 C8 106.3(4) . .
C1 N1 B1 134.3(4) . .
C8 N1 B1 118.9(4) . .
C1 N2 C13 106.1(4) . .
C1 N2 B2 134.1(4) . .
C13 N2 B2 119.4(4) . .
N1 C1 N2 112.1(4) . .
N1 C1 C2 123.8(4) . .
N2 C1 C2 124.1(4) . .
C3 C2 C1 118.6(4) . .
C7 C2 C1 122.0(4) . .
C7 C2 C3 119.4(4) . .
C4 C3 C2 119.7(5) . .
C5 C4 C3 120.1(5) . .
C6 C5 C4 121.0(5) . .
C5 C6 C7 119.7(6) . .
C2 C7 C6 120.2(5) . .
N1 C8 C9 130.6(5) . .
C13 C8 N1 107.9(4) . .
C13 C8 C9 121.4(4) . .
C10 C9 C8 117.4(5) . .
C9 C10 C11 120.8(4) . .
C12 C11 C10 121.2(4) . .
C11 C12 C13 117.9(5) . .
C8 C13 N2 107.5(4) . .
C8 C13 C12 121.4(4) . .
C12 C13 N2 131.1(4) . .
C15 C14 C19 112.7(4) . .
C15 C14 B2 119.8(4) . .
C19 C14 B2 127.0(4) . .
F5 C15 C14 119.5(4) . .
F5 C15 C16 115.2(4) . .
C16 C15 C14 125.3(5) . .
F4 C16 C15 120.3(4) . .
F4 C16 C17 120.7(4) . .
C17 C16 C15 119.0(4) . .
F3 C17 C16 120.6(4) . .
F3 C17 C18 120.4(5) . .
C16 C17 C18 119.0(4) . .
F2 C18 C17 119.1(4) . .
F2 C18 C19 120.8(5) . .
C17 C18 C19 120.1(5) . .
F1 C19 C14 121.9(4) . .
F1 C19 C18 114.2(4) . .
C18 C19 C14 123.8(5) . .
C21 C20 C25 112.2(5) . .
C21 C20 B2 128.3(5) . .
C25 C20 B2 118.7(4) . .
F15 C21 C20 120.7(5) . .
F15 C21 C22 114.9(5) . .
C22 C21 C20 124.3(5) . .
F14 C22 C21 120.0(6) . .
F14 C22 C23 119.6(5) . .
C23 C22 C21 120.4(5) . .
F13 C23 C22 121.5(6) . .
F13 C23 C24 119.8(6) . .
C22 C23 C24 118.6(5) . .
F12 C24 C23 120.6(5) . .
F12 C24 C25 120.4(6) . .
C25 C24 C23 118.9(6) . .
F11 C25 C20 118.3(4) . .
C24 C25 F11 116.3(5) . .
C24 C25 C20 125.4(5) . .
C27 C26 B2 119.3(4) . .
C31 C26 C27 112.7(4) . .
C31 C26 B2 128.0(4) . .
F6 C27 C26 119.3(4) . .
F6 C27 C28 116.2(4) . .
C28 C27 C26 124.5(4) . .
F7 C28 C27 120.3(4) . .
F7 C28 C29 120.6(4) . .
C29 C28 C27 119.1(5) . .
F8 C29 C28 120.3(5) . .
F8 C29 C30 120.3(5) . .
C28 C29 C30 119.4(5) . .
F9 C30 C29 120.1(5) . .
F9 C30 C31 120.2(5) . .
C29 C30 C31 119.7(5) . .
F10 C31 C26 121.3(4) . .
F10 C31 C30 114.3(4) . .
C26 C31 C30 124.5(5) . .
C33 C32 C37 113.7(5) . .
C33 C32 B1 118.4(4) . .
C37 C32 B1 127.3(5) . .
F21 C33 C32 119.7(5) . .
F21 C33 C34 115.9(5) . .
C32 C33 C34 124.3(5) . .
F22 C34 C33 120.3(5) . .
F22 C34 C35 119.8(5) . .
C35 C34 C33 119.9(5) . .
F23 C35 C34 121.6(6) . .
F23 C35 C36 120.7(6) . .
C34 C35 C36 117.6(5) . .
F24 C36 C35 118.9(5) . .
F24 C36 C37 120.0(5) . .
C37 C36 C35 121.0(5) . .
F25 C37 C32 122.1(5) . .
F25 C37 C36 114.6(5) . .
C36 C37 C32 123.3(5) . .
C39 C38 B1 119.2(4) . .
C43 C38 C39 112.6(4) . .
C43 C38 B1 127.5(4) . .
F26 C39 C38 120.2(4) . .
F26 C39 C40 114.7(4) . .
C40 C39 C38 125.1(5) . .
F27 C40 C39 120.6(4) . .
F27 C40 C41 120.0(4) . .
C41 C40 C39 119.4(4) . .
F28 C41 C40 121.5(4) . .
F28 C41 C42 119.6(5) . .
C40 C41 C42 118.9(4) . .
F29 C42 C41 119.2(4) . .
F29 C42 C43 121.4(4) . .
C43 C42 C41 119.4(5) . .
F30 C43 C38 121.9(4) . .
F30 C43 C42 113.7(4) . .
C42 C43 C38 124.4(5) . .
C45 C44 B1 127.4(4) . .
C49 C44 C45 112.7(4) . .
C49 C44 B1 119.8(4) . .
F20 C45 C44 121.6(4) . .
F20 C45 C46 114.4(4) . .
C44 C45 C46 124.0(5) . .
F19 C46 C45 120.0(5) . .
F19 C46 C47 119.6(5) . .
C47 C46 C45 120.4(5) . .
F18 C47 C46 120.8(5) . .
F18 C47 C48 121.1(5) . .
C46 C47 C48 118.2(5) . .
F17 C48 C47 119.6(4) . .
F17 C48 C49 121.0(4) . .
C47 C48 C49 119.3(5) . .
F16 C49 C44 119.4(4) . .
F16 C49 C48 115.3(4) . .
C48 C49 C44 125.2(4) . .
O1 C50 C53 111.1(12) . .
O1 C51 C52 112.2(14) . .
C53 C52 C51 101.9(14) . .
C50 C53 C52 105.2(13) . .
N1 B1 C32 110.8(4) . .
N1 B1 C38 115.0(4) . .
N1 B1 C44 103.3(4) . .
C32 B1 C44 112.7(4) . .
C38 B1 C32 102.7(4) . .
C38 B1 C44 112.7(4) . .
N2 B2 C14 114.0(4) . .
N2 B2 C20 110.8(4) . .
N2 B2 C26 103.5(4) . .
C14 B2 C20 102.4(4) . .
C14 B2 C26 113.7(4) . .
C20 B2 C26 112.7(4) . .
C54 O5 C57 100.6(11) . .
C55 C54 O5 118.2(15) . .
C54 C55 C56 102.1(15) . .
C57 C56 C55 113.2(15) . .
C56 C57 O5 105.8(12) . .
C58 C58 C59 115.9(8) 3_565 .
C60 C59 C58 116.6(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Na1 Na1 3.708(10) 3_666
Na1 F24 2.689(7) .
Na1 F25 2.779(5) .
Na1 O1 2.419(14) .
Na1 O4 2.242(8) .
F1 C19 1.352(5) .
F2 C18 1.352(6) .
F3 C17 1.347(5) .
F4 C16 1.347(5) .
F5 C15 1.353(5) .
F6 C27 1.348(5) .
F7 C28 1.336(6) .
F8 C29 1.352(6) .
F9 C30 1.348(6) .
F10 C31 1.362(5) .
F11 C25 1.372(6) .
F12 C24 1.350(7) .
F13 C23 1.345(6) .
F14 C22 1.353(7) .
F15 C21 1.362(6) .
F16 C49 1.354(5) .
F17 C48 1.347(6) .
F18 C47 1.341(6) .
F19 C46 1.345(6) .
F20 C45 1.348(6) .
F21 C33 1.360(6) .
F22 C34 1.353(7) .
F23 C35 1.330(6) .
F24 C36 1.352(6) .
F25 C37 1.348(6) .
F26 C39 1.358(5) .
F27 C40 1.352(5) .
F28 C41 1.346(5) .
F29 C42 1.343(6) .
F30 C43 1.349(5) .
O1 C50 1.420(14) .
O1 C51 1.416(18) .
N1 C1 1.345(6) .
N1 C8 1.403(6) .
N1 B1 1.614(7) .
N2 C1 1.358(6) .
N2 C13 1.404(6) .
N2 B2 1.619(7) .
C1 C2 1.485(6) .
C2 C3 1.407(7) .
C2 C7 1.391(7) .
C3 C4 1.401(7) .
C4 C5 1.378(9) .
C5 C6 1.375(9) .
C6 C7 1.407(7) .
C8 C9 1.404(6) .
C8 C13 1.387(7) .
C9 C10 1.383(7) .
C10 C11 1.420(8) .
C11 C12 1.380(7) .
C12 C13 1.389(6) .
C14 C15 1.393(7) .
C14 C19 1.397(7) .
C14 B2 1.652(7) .
C15 C16 1.384(7) .
C16 C17 1.371(7) .
C17 C18 1.378(7) .
C18 C19 1.386(7) .
C20 C21 1.384(7) .
C20 C25 1.397(7) .
C20 B2 1.654(7) .
C21 C22 1.382(7) .
C22 C23 1.358(9) .
C23 C24 1.382(9) .
C24 C25 1.370(8) .
C26 C27 1.400(7) .
C26 C31 1.385(7) .
C26 B2 1.666(7) .
C27 C28 1.392(7) .
C28 C29 1.367(7) .
C29 C30 1.368(8) .
C30 C31 1.387(7) .
C32 C33 1.384(7) .
C32 C37 1.390(7) .
C32 B1 1.663(7) .
C33 C34 1.389(8) .
C34 C35 1.374(9) .
C35 C36 1.381(9) .
C36 C37 1.380(7) .
C38 C39 1.396(7) .
C38 C43 1.391(7) .
C38 B1 1.650(7) .
C39 C40 1.378(6) .
C40 C41 1.367(7) .
C41 C42 1.388(7) .
C42 C43 1.385(7) .
C44 C45 1.389(7) .
C44 C49 1.387(7) .
C44 B1 1.664(7) .
C45 C46 1.391(7) .
C46 C47 1.374(8) .
C47 C48 1.382(7) .
C48 C49 1.386(7) .
C50 C53 1.55(2) .
C51 C52 1.58(3) .
C52 C53 1.57(2) .
O5 C54 1.362(18) .
O5 C57 1.470(16) .
C54 C55 1.31(2) .
C55 C56 1.37(2) .
C56 C57 1.348(19) .
C58 C58 1.499(13) 3_565
C58 C59 1.515(10) .
C59 C60 1.479(10) .
