#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:45:40 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/10/7701088.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_7701088
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         'C60 H37 B2 F30 N2 Na O4.5, 2(C4 H8 O)'
_chemical_formula_sum            'C68 H53 B2 F30 N2 Na O6.5'
_chemical_formula_weight         1616.73
_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   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                91.293(2)
_cell_angle_beta                 91.963(2)
_cell_angle_gamma                107.760(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7032(13)
_cell_length_b                   13.4507(13)
_cell_length_c                   20.407(2)
_cell_measurement_reflns_used    5406
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.41
_cell_measurement_theta_min      2.51
_cell_volume                     3316.8(6)
_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      99.95
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.927
_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  0.0355
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_Laue_measured_fraction_full 0.935
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32050
_diffrn_reflns_point_group_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.061
_diffrn_reflns_theta_min         0.999
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0409 before and 0.0355 after correction. The Ratio of minimum to maximum transmission is 0.9119. 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    1.619
_exptl_crystal_description       block
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.296
_exptl_crystal_size_min          0.287
_refine_diff_density_max         0.823
_refine_diff_density_min         -1.135
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1012
_refine_ls_number_reflns         14919
_refine_ls_number_restraints     176
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1930
_refine_ls_R_factor_gt           0.1031
_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)+(0.1925P)²+4.6573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2907
_refine_ls_wR_factor_ref         0.3639
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7041
_reflns_number_total             14919
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt03511g3.cif
_cod_data_source_block           mo_5636_0m_a
_cod_depositor_comments
'Adding full bibliography for 7701086--7701108.cif.'
_cod_original_cell_volume        3316.7(6)
_cod_original_formula_sum        'C68 H53 B2 F30 N2 Na O6.50'
_cod_database_code               7701088
_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.
;
_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 O(H) groups
2. Restrained distances
 O1-H1
 0.87 with sigma of 0.01
 C47-C48
 1.52 with sigma of 0.02
 C48-C49
 1.52 with sigma of 0.02
 O3-C50
 1.43 with sigma of 0.001
 O3-C47
 1.43 with sigma of 0.001
 C50-C49
 1.53 with sigma of 0.001
 C49-C48
 1.53 with sigma of 0.001
 C48-C47
 1.53 with sigma of 0.001
 C46-H1
 1.896644 with sigma of 0.02
 Na1-H1
 2.811397 with sigma of 0.02
 C48-C50
 2.38 with sigma of 0.04
 C47-C49
 2.38 with sigma of 0.04
 C50-C48
 2.37 with sigma of 0.001
 C49-C47
 2.37 with sigma of 0.001
 O3-C48
 2.37 with sigma of 0.001
 O3-C49
 2.37 with sigma of 0.001
3. Rigid bond restraints
 C47, C48, C49, C50, O3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C55, O2, C56, C57, C58
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3, C47, C48, C49, C50
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.01
 O4, C54, C53, C52, C51
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.01
 C64, C66, C65, C63, O6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C47 \\sim C48 \\sim C49 \\sim C50 \\sim O3: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.08
C55 \\sim C56 \\sim C57 \\sim C58 \\sim O2: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.08
O3 \\sim C47 \\sim C48 \\sim C49 \\sim C50: within 1.7A with sigma of 0.001 and
sigma for terminal atoms of 0.08
C51 \\sim C52 \\sim C53 \\sim C54 \\sim O4: within 1.7A with sigma of 0.001 and
sigma for terminal atoms of 0.08
O6 \\sim C63 \\sim C65 \\sim C66 \\sim C64: within 1.7A with sigma of 0.001 and
sigma for terminal atoms of 0.08
5. Others
 Fixed Sof: O3(0.5) C50(0.5) H50A(0.5) H50B(0.5) C48(0.5) H48A(0.5) H48B(0.5)
 C49(0.5) H49A(0.5) H49B(0.5) C47(0.5) H47A(0.5) H47B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C59(H59A,H59B), C63(H63A,H63B), C64(H64A,H64B), C60(H60A,
 H60B), C66(H66A,H66B), C61(H61A,H61B), C62(H62A,H62B), C70(H70A,H70B),
 C58(H58A,H58B), C69(H69A,H69B), C67(H67A,H67B), C68(H68A,H68B), C52(H52A,H52B),
  C57(H57A,H57B), C56(H56A,H56B), C53(H53A,H53B), C51(H51A,H51B), C54(H54A,
 H54B), C65(H65A,H65B), C55(H55A,H55B), C50(H50A,H50B), C48(H48A,H48B),
 C49(H49A,H49B), C47(H47A,H47B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C45(H45), C41(H41), C44(H44), C42(H42)
;
_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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
F26 F 0.6053(2) 0.1604(2) 0.47901(13) 0.0421(7) Uani 1 1 d . . .
F20 F 0.5985(2) 0.3012(2) 0.39208(14) 0.0436(7) Uani 1 1 d . . .
F25 F 0.7749(3) -0.0362(2) 0.36928(14) 0.0443(7) Uani 1 1 d . . .
F30 F 0.6451(2) 0.0129(2) 0.27297(13) 0.0423(7) Uani 1 1 d . . .
F16 F 0.9769(2) 0.3227(3) 0.40447(15) 0.0483(8) Uani 1 1 d . . .
F27 F 0.3933(2) 0.0493(3) 0.47478(14) 0.0483(8) Uani 1 1 d . . .
F1 F 1.1108(3) 0.3268(3) 0.17165(15) 0.0538(9) Uani 1 1 d . . .
F21 F 0.8649(3) 0.2553(3) 0.51845(15) 0.0540(9) Uani 1 1 d . . .
F6 F 0.7846(3) 0.0346(3) 0.12729(15) 0.0541(9) Uani 1 1 d . . .
F5 F 0.8535(3) 0.1267(3) 0.00945(14) 0.0589(9) Uani 1 1 d . . .
F15 F 0.9862(3) 0.4221(3) 0.24638(17) 0.0580(9) Uani 1 1 d . . .
F24 F 0.8385(3) -0.1443(3) 0.46063(18) 0.0648(10) Uani 1 1 d . . .
F29 F 0.4365(3) -0.0982(3) 0.27048(16) 0.0640(10) Uani 1 1 d . . .
F19 F 0.6535(3) 0.5028(3) 0.41970(18) 0.0635(10) Uani 1 1 d . . .
F4 F 1.0163(3) 0.0952(3) -0.05419(16) 0.0655(10) Uani 1 1 d . . .
F22 F 0.9301(3) 0.1449(4) 0.60667(16) 0.0731(12) Uani 1 1 d . . .
F28 F 0.3051(3) -0.0845(3) 0.37096(18) 0.0674(11) Uani 1 1 d . . .
F10 F 0.6838(3) 0.3398(4) 0.09333(18) 0.0708(11) Uani 1 1 d . . .
F11 F 0.8627(3) 0.3700(3) 0.02474(17) 0.0685(11) Uani 1 1 d . . .
F23 F 0.9186(3) -0.0552(4) 0.58073(18) 0.0754(13) Uani 1 1 d . . .
F17 F 1.0303(3) 0.5271(3) 0.42747(19) 0.0673(11) Uani 1 1 d . . .
F2 F 1.2723(3) 0.2981(4) 0.1036(2) 0.0780(12) Uani 1 1 d . . .
N2 N 0.8248(3) 0.1790(3) 0.31274(18) 0.0322(9) Uani 1 1 d . . .
F18 F 0.8680(4) 0.6206(3) 0.4374(2) 0.0792(12) Uani 1 1 d . . .
F7 F 0.5791(4) -0.0798(4) 0.0920(2) 0.0847(14) Uani 1 1 d . . .
F3 F 1.2287(4) 0.1810(4) -0.00990(19) 0.0822(13) Uani 1 1 d . . .
N1 N 0.8743(3) 0.2172(3) 0.21184(18) 0.0356(10) Uani 1 1 d . . .
F14 F 1.0382(4) 0.6262(3) 0.2339(2) 0.0921(15) Uani 1 1 d . . .
F12 F 0.9105(5) 0.5754(4) 0.0137(2) 0.0961(16) Uani 1 1 d . . .
O1 O 0.4636(4) 0.4998(4) 0.2621(2) 0.0662(13) Uani 1 1 d D . .
H1 H 0.432(6) 0.4763(16) 0.2983(17) 0.099 Uiso 1 1 d DR . .
F8 F 0.4250(4) 0.0123(5) 0.0564(2) 0.1013(18) Uani 1 1 d . . .
F9 F 0.4835(4) 0.2247(5) 0.05616(19) 0.0916(16) Uani 1 1 d . . .
O6 O 0.3342(4) 0.4181(5) 0.3594(3) 0.0895(11) Uani 1 1 d . U .
F13 F 0.9990(6) 0.7067(4) 0.1185(3) 0.120(2) Uani 1 1 d . . .
C1 C 0.8031(4) 0.2242(4) 0.2576(2) 0.0359(11) Uani 1 1 d . . .
C36 C 0.7077(4) 0.3509(4) 0.4046(2) 0.0393(12) Uani 1 1 d . . .
C40 C 0.7133(4) 0.2724(4) 0.2497(2) 0.0390(12) Uani 1 1 d . . .
C3 C 0.9133(4) 0.1439(4) 0.3007(2) 0.0359(11) Uani 1 1 d . . .
H3 H 0.947954 0.109713 0.330935 0.043 Uiso 1 1 calc R . .
C28 C 0.8207(4) 0.1177(5) 0.4368(2) 0.0383(12) Uani 1 1 d . . .
C26 C 0.5656(4) 0.1003(4) 0.4249(2) 0.0360(11) Uani 1 1 d . . .
C27 C 0.6354(4) 0.1011(4) 0.3740(2) 0.0345(11) Uani 1 1 d . . .
C35 C 0.7847(4) 0.2992(4) 0.3997(2) 0.0368(12) Uani 1 1 d . . .
C34 C 0.8933(4) 0.3642(5) 0.4077(2) 0.0422(13) Uani 1 1 d . . .
C2 C 0.9423(4) 0.1661(4) 0.2390(2) 0.0367(11) Uani 1 1 d . . .
H2 H 1.000226 0.149282 0.217646 0.044 Uiso 1 1 calc R . .
C45 C 0.6064(4) 0.2141(5) 0.2311(2) 0.0411(12) Uani 1 1 d . . .
H45 H 0.589520 0.140735 0.224065 0.049 Uiso 1 1 calc R . .
C22 C 0.5866(4) 0.0280(4) 0.3237(2) 0.0400(12) Uani 1 1 d . . .
O5 O 0.4582(5) 0.7047(5) 0.3329(3) 0.0830(16) Uani 1 1 d . . .
C30 C 0.8461(4) -0.0457(5) 0.4740(3) 0.0487(15) Uani 1 1 d . . .
C25 C 0.4559(4) 0.0413(5) 0.4241(3) 0.0426(13) Uani 1 1 d . . .
C33 C 0.8593(4) 0.1584(5) 0.4998(2) 0.0457(14) Uani 1 1 d . . .
C23 C 0.4770(5) -0.0326(5) 0.3220(3) 0.0447(13) Uani 1 1 d . . .
C9 C 1.0823(5) 0.2660(5) 0.1161(3) 0.0466(14) Uani 1 1 d . . .
C29 C 0.8146(4) 0.0140(5) 0.4279(2) 0.0397(12) Uani 1 1 d . . .
C41 C 0.7356(5) 0.3792(5) 0.2598(3) 0.0479(14) Uani 1 1 d . . .
H41 H 0.808314 0.421352 0.272895 0.057 Uiso 1 1 calc R . .
C5 C 0.9547(5) 0.1676(5) 0.0380(2) 0.0447(13) Uani 1 1 d . . .
C37 C 0.7337(5) 0.4576(5) 0.4168(3) 0.0532(15) Uani 1 1 d . . .
C24 C 0.4116(4) -0.0257(5) 0.3726(3) 0.0475(14) Uani 1 1 d . . .
C39 C 0.9232(5) 0.4696(5) 0.4194(3) 0.0486(15) Uani 1 1 d . . .
C4 C 0.9712(5) 0.2231(5) 0.0966(2) 0.0458(14) Uani 1 1 d . . .
C21 C 0.7485(5) 0.1935(5) 0.1097(2) 0.0475(14) Uani 1 1 d . . .
C20 C 0.7129(5) 0.0856(5) 0.1099(3) 0.0510(15) Uani 1 1 d . . .
C38 C 0.8425(6) 0.5175(5) 0.4253(3) 0.0590(17) Uani 1 1 d . . .
C32 C 0.8930(5) 0.1014(6) 0.5469(3) 0.0534(17) Uani 1 1 d . . .
C10 C 0.9130(5) 0.3842(5) 0.1372(3) 0.0539(16) Uani 1 1 d . . .
C8 C 1.1689(6) 0.2547(5) 0.0814(3) 0.0557(16) Uani 1 1 d . . .
C31 C 0.8864(4) 0.0016(7) 0.5346(3) 0.0581(19) Uani 1 1 d . . .
C16 C 0.6655(6) 0.2358(6) 0.0907(3) 0.0570(17) Uani 1 1 d . . .
C43 C 0.5459(6) 0.3659(6) 0.2319(3) 0.0576(17) Uani 1 1 d . . .
C44 C 0.5242(5) 0.2593(6) 0.2226(3) 0.0533(16) Uani 1 1 d . . .
H44 H 0.451237 0.216958 0.210181 0.064 Uiso 1 1 calc R . .
C6 C 1.0398(6) 0.1527(5) 0.0024(3) 0.0532(16) Uani 1 1 d . . .
C17 C 0.5591(6) 0.1766(8) 0.0724(3) 0.0638(19) Uani 1 1 d . . .
C19 C 0.6069(6) 0.0241(6) 0.0919(3) 0.0649(19) Uani 1 1 d . . .
C18 C 0.5314(6) 0.0723(8) 0.0734(3) 0.072(2) Uani 1 1 d . . .
C15 C 0.9625(6) 0.4539(5) 0.1878(3) 0.0591(17) Uani 1 1 d . . .
C42 C 0.6515(6) 0.4251(5) 0.2508(3) 0.0577(17) Uani 1 1 d . . .
H42 H 0.667605 0.498357 0.257944 0.069 Uiso 1 1 calc R . .
C11 C 0.9016(6) 0.4315(5) 0.0794(3) 0.0608(18) Uani 1 1 d . . .
O7 O 0.1902(7) 0.0982(6) 0.2073(4) 0.124(3) Uani 1 1 d . . .
O4 O 0.6853(8) 0.7300(7) 0.2481(4) 0.1400(18) Uani 1 1 d . U .
C7 C 1.1461(6) 0.1955(6) 0.0240(3) 0.0573(17) Uani 1 1 d . . .
C12 C 0.9268(7) 0.5375(6) 0.0717(4) 0.072(2) Uani 1 1 d . . .
B1 B 0.7653(5) 0.1757(5) 0.3805(3) 0.0345(12) Uani 1 1 d . . .
C14 C 0.9923(7) 0.5641(6) 0.1830(4) 0.071(2) Uani 1 1 d . . .
B2 B 0.8752(6) 0.2551(5) 0.1384(3) 0.0425(15) Uani 1 1 d . . .
C13 C 0.9725(8) 0.6025(6) 0.1250(4) 0.083(3) Uani 1 1 d . . .
C46 C 0.4546(7) 0.4130(7) 0.2189(3) 0.077(2) Uani 1 1 d D . .
H46A H 0.456885 0.435821 0.173060 0.093 Uiso 1 1 calc R . .
H46B H 0.382407 0.359325 0.224159 0.093 Uiso 1 1 calc R . .
O2 O 0.3774(10) 0.6605(6) 0.1821(4) 0.163(3) Uani 1 1 d . U .
C59 C 0.3437(7) 0.6671(7) 0.3453(4) 0.078(2) Uani 1 1 d . . .
H59A H 0.307957 0.602162 0.318889 0.094 Uiso 1 1 calc R . .
H59B H 0.307070 0.719800 0.333263 0.094 Uiso 1 1 calc R . .
C63 C 0.2212(7) 0.3645(7) 0.3383(5) 0.0911(11) Uani 1 1 d . U .
H63A H 0.170323 0.396323 0.360110 0.109 Uiso 1 1 calc R . .
H63B H 0.211189 0.368926 0.290196 0.109 Uiso 1 1 calc R . .
C64 C 0.3635(7) 0.3557(7) 0.4090(5) 0.0902(11) Uani 1 1 d . U .
H64A H 0.444769 0.371177 0.413793 0.108 Uiso 1 1 calc R . .
H64B H 0.335019 0.368592 0.451931 0.108 Uiso 1 1 calc R . .
C60 C 0.3330(8) 0.6459(9) 0.4177(4) 0.096(3) Uani 1 1 d . . .
H60A H 0.281228 0.575647 0.424758 0.115 Uiso 1 1 calc R . .
H60B H 0.307022 0.698923 0.440940 0.115 Uiso 1 1 calc R . .
C66 C 0.3128(7) 0.2523(8) 0.3859(5) 0.0917(12) Uani 1 1 d . U .
H66A H 0.300555 0.202720 0.422101 0.110 Uiso 1 1 calc R . .
H66B H 0.356721 0.230965 0.352296 0.110 Uiso 1 1 calc R . .
C61 C 0.4514(8) 0.6533(9) 0.4406(4) 0.092(3) Uani 1 1 d . . .
H61A H 0.466929 0.678708 0.486873 0.111 Uiso 1 1 calc R . .
H61B H 0.465018 0.584930 0.435634 0.111 Uiso 1 1 calc R . .
C62 C 0.5200(8) 0.7319(9) 0.3945(4) 0.097(3) Uani 1 1 d . . .
H62A H 0.526601 0.804238 0.409234 0.117 Uiso 1 1 calc R . .
H62B H 0.595047 0.724797 0.391401 0.117 Uiso 1 1 calc R . .
C70 C 0.2164(10) 0.0546(9) 0.1475(5) 0.105(3) Uani 1 1 d . . .
H70A H 0.281047 0.104481 0.128044 0.126 Uiso 1 1 calc R . .
H70B H 0.152804 0.038625 0.115322 0.126 Uiso 1 1 calc R . .
C58 C 0.2787(12) 0.5731(9) 0.1707(6) 0.132(3) Uani 1 1 d . U .
H58A H 0.222388 0.576537 0.202340 0.159 Uiso 1 1 calc R . .
H58B H 0.295704 0.506635 0.176155 0.159 Uiso 1 1 calc R . .
C69 C 0.2418(12) -0.0428(9) 0.1650(5) 0.124(4) Uani 1 1 d . . .
H69A H 0.320954 -0.028087 0.178187 0.148 Uiso 1 1 calc R . .
H69B H 0.222692 -0.094830 0.127913 0.148 Uiso 1 1 calc R . .
C67 C 0.1726(12) 0.0234(9) 0.2559(5) 0.127(4) Uani 1 1 d . . .
H67A H 0.101874 0.016692 0.276990 0.153 Uiso 1 1 calc R . .
H67B H 0.233333 0.043915 0.289932 0.153 Uiso 1 1 calc R . .
C68 C 0.1691(10) -0.0800(9) 0.2217(5) 0.109(3) Uani 1 1 d . . .
H68A H 0.199445 -0.123364 0.250912 0.131 Uiso 1 1 calc R . .
H68B H 0.092826 -0.120373 0.206499 0.131 Uiso 1 1 calc R . .
C52 C 0.8487(12) 0.8481(11) 0.2144(6) 0.1408(18) Uani 1 1 d . U .
H52A H 0.876134 0.925004 0.220899 0.169 Uiso 1 1 calc R . .
H52B H 0.882410 0.828878 0.174917 0.169 Uiso 1 1 calc R . .
C57 C 0.2362(14) 0.5790(10) 0.1021(6) 0.147(4) Uani 1 1 d . U .
H57A H 0.154505 0.551540 0.097717 0.177 Uiso 1 1 calc R . .
H57B H 0.269140 0.542312 0.069920 0.177 Uiso 1 1 calc R . .
C56 C 0.2776(16) 0.6958(10) 0.0960(6) 0.169(4) Uani 1 1 d . U .
H56A H 0.329182 0.714744 0.059755 0.203 Uiso 1 1 calc R . .
H56B H 0.215145 0.723892 0.087245 0.203 Uiso 1 1 calc R . .
C53 C 0.8803(12) 0.7998(11) 0.2705(7) 0.1408(18) Uani 1 1 d . U .
H53A H 0.934568 0.763754 0.258611 0.169 Uiso 1 1 calc R . .
H53B H 0.914214 0.852971 0.305700 0.169 Uiso 1 1 calc R . .
C51 C 0.7328(12) 0.8152(10) 0.2052(7) 0.1404(18) Uani 1 1 d . U .
H51A H 0.711838 0.791666 0.158898 0.169 Uiso 1 1 calc R . .
H51B H 0.703871 0.874102 0.215093 0.169 Uiso 1 1 calc R . .
C54 C 0.7815(11) 0.7262(11) 0.2923(7) 0.1408(18) Uani 1 1 d . U .
H54A H 0.769103 0.743873 0.338192 0.169 Uiso 1 1 calc R . .
H54B H 0.788877 0.655032 0.290719 0.169 Uiso 1 1 calc R . .
C65 C 0.1995(7) 0.2607(8) 0.3554(5) 0.0924(12) Uani 1 1 d . U .
H65A H 0.174872 0.213332 0.316271 0.111 Uiso 1 1 calc R . .
H65B H 0.141137 0.242207 0.387911 0.111 Uiso 1 1 calc R . .
C55 C 0.3315(16) 0.7352(11) 0.1555(7) 0.179(4) Uani 1 1 d . U .
H55A H 0.278643 0.749615 0.186066 0.215 Uiso 1 1 calc R . .
H55B H 0.390848 0.801326 0.149095 0.215 Uiso 1 1 calc R . .
Na1 Na 0.5189(4) 0.6665(5) 0.2358(3) 0.1485(19) Uani 1 1 d D . .
O3 O 0.5677(10) 0.6154(10) 0.1282(4) 0.143(3) Uani 0.5 1 d D U P
C50 C 0.6639(9) 0.5946(13) 0.1048(5) 0.143(3) Uani 0.5 1 d D U P
H50A H 0.693697 0.555731 0.137445 0.172 Uiso 0.5 1 calc R . P
H50B H 0.722060 0.660725 0.096477 0.172 Uiso 0.5 1 calc R . P
C48 C 0.5339(11) 0.5689(12) 0.0150(5) 0.144(3) Uani 0.5 1 d D U P
H48A H 0.462507 0.512217 0.011351 0.172 Uiso 0.5 1 calc R . P
H48B H 0.550360 0.600503 -0.028324 0.172 Uiso 0.5 1 calc R . P
C49 C 0.6275(12) 0.5291(11) 0.0411(6) 0.144(3) Uani 0.5 1 d D U P
H49A H 0.600411 0.453546 0.049573 0.172 Uiso 0.5 1 calc R . P
H49B H 0.688363 0.542256 0.010239 0.172 Uiso 0.5 1 calc R . P
C47 C 0.5332(12) 0.6508(10) 0.0680(5) 0.143(3) Uani 0.5 1 d D U P
H47A H 0.584678 0.719759 0.057691 0.172 Uiso 0.5 1 calc R . P
H47B H 0.457967 0.657387 0.071153 0.172 Uiso 0.5 1 calc R . 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'
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
C1 N2 C3 106.8(4) . .
C1 N2 B1 126.4(4) . .
C3 N2 B1 126.6(4) . .
C1 N1 C2 107.0(4) . .
C1 N1 B2 126.7(5) . .
C2 N1 B2 126.2(4) . .
C46 O1 H1 108.2(16) . .
C46 O1 Na1 125.9(5) . .
Na1 O1 H1 125.0(16) . .
C64 O6 C63 106.5(6) . .
N2 C1 C40 124.3(4) . .
N1 C1 N2 109.6(5) . .
N1 C1 C40 126.1(4) . .
F20 C36 C35 121.3(5) . .
F20 C36 C37 114.5(5) . .
C35 C36 C37 124.0(5) . .
C45 C40 C1 121.9(5) . .
C45 C40 C41 118.0(5) . .
C41 C40 C1 120.1(5) . .
N2 C3 H3 126.0 . .
C2 C3 N2 108.1(4) . .
C2 C3 H3 126.0 . .
C33 C28 B1 125.8(5) . .
C29 C28 C33 113.4(5) . .
C29 C28 B1 120.0(5) . .
F26 C26 C27 119.2(4) . .
F26 C26 C25 116.5(4) . .
C25 C26 C27 124.3(5) . .
C26 C27 C22 113.2(5) . .
C26 C27 B1 119.9(4) . .
C22 C27 B1 126.7(4) . .
C36 C35 C34 113.5(5) . .
C36 C35 B1 128.6(4) . .
C34 C35 B1 117.7(5) . .
F16 C34 C35 119.3(5) . .
F16 C34 C39 115.9(5) . .
C39 C34 C35 124.8(5) . .
N1 C2 H2 125.8 . .
C3 C2 N1 108.5(4) . .
C3 C2 H2 125.8 . .
C40 C45 H45 119.2 . .
C44 C45 C40 121.6(6) . .
C44 C45 H45 119.2 . .
F30 C22 C27 121.0(5) . .
F30 C22 C23 115.6(5) . .
C23 C22 C27 123.3(5) . .
C59 O5 C62 108.7(6) . .
C59 O5 Na1 120.0(5) . .
C62 O5 Na1 127.7(5) . .
F24 C30 C29 121.1(6) . .
F24 C30 C31 121.4(6) . .
C29 C30 C31 117.5(6) . .
F27 C25 C26 119.9(5) . .
F27 C25 C24 120.3(5) . .
C24 C25 C26 119.8(5) . .
F21 C33 C28 121.8(5) . .
F21 C33 C32 115.4(5) . .
C32 C33 C28 122.8(7) . .
F29 C23 C22 119.1(5) . .
F29 C23 C24 120.9(5) . .
C24 C23 C22 120.1(5) . .
F1 C9 C4 119.8(5) . .
F1 C9 C8 115.6(5) . .
C8 C9 C4 124.6(5) . .
F25 C29 C28 119.3(4) . .
F25 C29 C30 115.3(6) . .
C30 C29 C28 125.4(5) . .
C40 C41 H41 119.9 . .
C40 C41 C42 120.2(6) . .
C42 C41 H41 119.9 . .
F5 C5 C4 121.8(5) . .
F5 C5 C6 114.7(5) . .
C4 C5 C6 123.5(6) . .
F19 C37 C36 120.4(5) . .
F19 C37 C38 119.8(6) . .
C38 C37 C36 119.8(6) . .
F28 C24 C25 120.8(5) . .
F28 C24 C23 120.1(5) . .
C25 C24 C23 119.1(5) . .
F17 C39 C34 121.2(6) . .
F17 C39 C38 119.4(5) . .
C34 C39 C38 119.4(5) . .
C9 C4 B2 119.5(5) . .
C5 C4 C9 113.5(5) . .
C5 C4 B2 126.4(5) . .
C20 C21 C16 113.2(6) . .
C20 C21 B2 118.1(5) . .
C16 C21 B2 128.4(6) . .
F6 C20 C21 119.5(5) . .
F6 C20 C19 116.1(6) . .
C19 C20 C21 124.5(6) . .
F18 C38 C37 120.0(6) . .
F18 C38 C39 121.4(6) . .
C37 C38 C39 118.5(6) . .
F22 C32 C33 120.2(7) . .
C31 C32 F22 119.1(6) . .
C31 C32 C33 120.7(6) . .
C15 C10 C11 113.5(6) . .
C15 C10 B2 127.1(5) . .
C11 C10 B2 119.3(6) . .
F2 C8 C9 120.6(5) . .
F2 C8 C7 120.6(6) . .
C9 C8 C7 118.8(6) . .
F23 C31 C30 118.7(7) . .
C32 C31 F23 121.1(6) . .
C32 C31 C30 120.2(6) . .
F10 C16 C21 120.7(6) . .
F10 C16 C17 115.5(6) . .
C17 C16 C21 123.7(7) . .
C44 C43 C46 119.1(7) . .
C42 C43 C44 118.5(6) . .
C42 C43 C46 122.4(7) . .
C45 C44 C43 120.8(6) . .
C45 C44 H44 119.6 . .
C43 C44 H44 119.6 . .
F4 C6 C5 119.8(6) . .
F4 C6 C7 119.8(5) . .
C7 C6 C5 120.4(5) . .
F9 C17 C16 119.4(8) . .
C18 C17 F9 121.1(7) . .
C18 C17 C16 119.4(7) . .
F7 C19 C20 121.2(7) . .
F7 C19 C18 120.6(7) . .
C18 C19 C20 118.2(8) . .
C17 C18 F8 120.1(8) . .
C17 C18 C19 121.0(7) . .
C19 C18 F8 119.0(9) . .
F15 C15 C10 121.9(6) . .
F15 C15 C14 114.3(6) . .
C10 C15 C14 123.8(7) . .
C41 C42 H42 119.5 . .
C43 C42 C41 120.9(6) . .
C43 C42 H42 119.5 . .
F11 C11 C10 118.4(6) . .
F11 C11 C12 116.2(6) . .
C12 C11 C10 125.4(7) . .
C67 O7 C70 109.4(9) . .
C51 O4 C54 104.2(10) . .
C51 O4 Na1 114.2(8) . .
C54 O4 Na1 141.3(7) . .
F3 C7 C8 120.0(6) . .
F3 C7 C6 120.8(6) . .
C6 C7 C8 119.2(6) . .
F12 C12 C11 120.8(7) . .
F12 C12 C13 121.3(7) . .
C13 C12 C11 117.9(7) . .
N2 B1 C28 111.0(4) . .
N2 B1 C27 111.5(4) . .
N2 B1 C35 103.5(4) . .
C27 B1 C28 103.1(4) . .
C35 B1 C28 112.2(4) . .
C35 B1 C27 115.8(4) . .
F14 C14 C15 120.5(7) . .
F14 C14 C13 121.5(7) . .
C13 C14 C15 118.0(7) . .
N1 B2 C4 110.9(5) . .
N1 B2 C21 102.9(4) . .
N1 B2 C10 110.7(4) . .
C21 B2 C4 112.5(5) . .
C21 B2 C10 115.9(5) . .
C10 B2 C4 104.2(4) . .
F13 C13 C12 119.0(8) . .
F13 C13 C14 119.7(8) . .
C14 C13 C12 121.2(7) . .
O1 C46 C43 111.9(6) . .
O1 C46 H46A 109.2 . .
O1 C46 H46B 109.2 . .
C43 C46 H46A 109.2 . .
C43 C46 H46B 109.2 . .
H46A C46 H46B 107.9 . .
C58 O2 Na1 128.4(7) . .
C55 O2 C58 95.2(11) . .
C55 O2 Na1 135.3(8) . .
O5 C59 H59A 110.1 . .
O5 C59 H59B 110.1 . .
O5 C59 C60 108.0(6) . .
H59A C59 H59B 108.4 . .
C60 C59 H59A 110.1 . .
C60 C59 H59B 110.1 . .
O6 C63 H63A 110.3 . .
O6 C63 H63B 110.3 . .
H63A C63 H63B 108.6 . .
C65 C63 O6 106.9(7) . .
C65 C63 H63A 110.3 . .
C65 C63 H63B 110.3 . .
O6 C64 H64A 110.9 . .
O6 C64 H64B 110.9 . .
H64A C64 H64B 108.9 . .
C66 C64 O6 104.2(8) . .
C66 C64 H64A 110.9 . .
C66 C64 H64B 110.9 . .
C59 C60 H60A 111.2 . .
C59 C60 H60B 111.2 . .
C59 C60 C61 102.9(7) . .
H60A C60 H60B 109.1 . .
C61 C60 H60A 111.2 . .
C61 C60 H60B 111.2 . .
C64 C66 H66A 111.6 . .
C64 C66 H66B 111.6 . .
C64 C66 C65 100.8(8) . .
H66A C66 H66B 109.4 . .
C65 C66 H66A 111.6 . .
C65 C66 H66B 111.6 . .
C60 C61 H61A 111.3 . .
C60 C61 H61B 111.3 . .
H61A C61 H61B 109.2 . .
C62 C61 C60 102.2(8) . .
C62 C61 H61A 111.3 . .
C62 C61 H61B 111.3 . .
O5 C62 C61 103.1(7) . .
O5 C62 H62A 111.1 . .
O5 C62 H62B 111.1 . .
C61 C62 H62A 111.1 . .
C61 C62 H62B 111.1 . .
H62A C62 H62B 109.1 . .
O7 C70 H70A 110.4 . .
O7 C70 H70B 110.4 . .
O7 C70 C69 106.5(8) . .
H70A C70 H70B 108.6 . .
C69 C70 H70A 110.4 . .
C69 C70 H70B 110.4 . .
O2 C58 H58A 110.2 . .
O2 C58 H58B 110.2 . .
O2 C58 C57 107.4(10) . .
H58A C58 H58B 108.5 . .
C57 C58 H58A 110.2 . .
C57 C58 H58B 110.2 . .
C70 C69 H69A 111.3 . .
C70 C69 H69B 111.3 . .
C70 C69 C68 102.6(10) . .
H69A C69 H69B 109.2 . .
C68 C69 H69A 111.3 . .
C68 C69 H69B 111.3 . .
O7 C67 H67A 110.4 . .
O7 C67 H67B 110.4 . .
O7 C67 C68 106.8(8) . .
H67A C67 H67B 108.6 . .
C68 C67 H67A 110.4 . .
C68 C67 H67B 110.4 . .
C69 C68 C67 101.5(8) . .
C69 C68 H68A 111.5 . .
C69 C68 H68B 111.5 . .
C67 C68 H68A 111.5 . .
C67 C68 H68B 111.5 . .
H68A C68 H68B 109.3 . .
H52A C52 H52B 108.2 . .
C53 C52 H52A 109.7 . .
C53 C52 H52B 109.7 . .
C51 C52 H52A 109.7 . .
C51 C52 H52B 109.7 . .
C51 C52 C53 109.9(11) . .
C58 C57 H57A 112.1 . .
C58 C57 H57B 112.1 . .
C58 C57 C56 98.5(10) . .
H57A C57 H57B 109.7 . .
C56 C57 H57A 112.1 . .
C56 C57 H57B 112.1 . .
C57 C56 H56A 110.6 . .
C57 C56 H56B 110.6 . .
H56A C56 H56B 108.7 . .
C55 C56 C57 105.7(11) . .
C55 C56 H56A 110.6 . .
C55 C56 H56B 110.6 . .
C52 C53 H53A 110.3 . .
C52 C53 H53B 110.3 . .
H53A C53 H53B 108.6 . .
C54 C53 C52 106.9(12) . .
C54 C53 H53A 110.3 . .
C54 C53 H53B 110.3 . .
O4 C51 H51A 109.8 . .
O4 C51 H51B 109.8 . .
C52 C51 O4 109.4(10) . .
C52 C51 H51A 109.8 . .
C52 C51 H51B 109.8 . .
H51A C51 H51B 108.2 . .
O4 C54 H54A 110.0 . .
O4 C54 H54B 110.0 . .
C53 C54 O4 108.7(10) . .
C53 C54 H54A 110.0 . .
C53 C54 H54B 110.0 . .
H54A C54 H54B 108.3 . .
C63 C65 C66 105.5(7) . .
C63 C65 H65A 110.6 . .
C63 C65 H65B 110.6 . .
C66 C65 H65A 110.6 . .
C66 C65 H65B 110.6 . .
H65A C65 H65B 108.8 . .
O2 C55 H55A 110.0 . .
O2 C55 H55B 110.0 . .
C56 C55 O2 108.6(13) . .
C56 C55 H55A 110.0 . .
C56 C55 H55B 110.0 . .
H55A C55 H55B 108.3 . .
O1 Na1 O5 87.8(3) . .
O1 Na1 O3 89.6(4) . .
O5 Na1 O3 174.8(4) . .
O4 Na1 O1 111.7(3) . .
O4 Na1 O5 102.7(4) . .
O4 Na1 O2 147.4(4) . .
O4 Na1 O3 82.4(4) . .
O2 Na1 O1 95.5(3) . .
O2 Na1 O5 95.7(4) . .
O2 Na1 O3 80.1(5) . .
C50 O3 Na1 133.2(7) . .
C50 O3 C47 97.21(19) . .
C47 O3 Na1 123.2(7) . .
O3 C50 H50A 110.4 . .
O3 C50 H50B 110.4 . .
O3 C50 C49 106.44(10) . .
H50A C50 H50B 108.6 . .
C49 C50 H50A 110.4 . .
C49 C50 H50B 110.4 . .
C48 C48 H48A 36.3 2_665 .
C48 C48 H48B 97.8 2_665 .
H48A C48 H48B 109.3 . .
C49 C48 C48 85.4(11) . 2_665
C49 C48 H48A 111.5 . .
C49 C48 H48B 111.5 . .
C49 C48 C47 101.58(9) . .
C47 C48 C48 144.3(12) . 2_665
C47 C48 H48A 111.5 . .
C47 C48 H48B 111.5 . .
C50 C49 C48 101.63(9) . .
C50 C49 H49A 111.4 . .
C50 C49 H49B 111.4 . .
C48 C49 H49A 111.4 . .
C48 C49 H49B 111.4 . .
H49A C49 H49B 109.3 . .
O3 C47 C48 106.34(10) . .
O3 C47 H47A 110.5 . .
O3 C47 H47B 110.5 . .
C48 C47 H47A 110.5 . .
C48 C47 H47B 110.5 . .
H47A C47 H47B 108.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F26 C26 1.342(6) .
F20 C36 1.356(6) .
F25 C29 1.362(6) .
F30 C22 1.342(6) .
F16 C34 1.345(6) .
F27 C25 1.348(6) .
F1 C9 1.354(6) .
F21 C33 1.331(7) .
F6 C20 1.340(7) .
F5 C5 1.341(7) .
F15 C15 1.333(8) .
F24 C30 1.321(7) .
F29 C23 1.339(6) .
F19 C37 1.339(7) .
F4 C6 1.348(7) .
F22 C32 1.347(7) .
F28 C24 1.342(6) .
F10 C16 1.346(8) .
F11 C11 1.358(8) .
F23 C31 1.354(7) .
F17 C39 1.347(6) .
F2 C8 1.324(8) .
N2 C1 1.350(6) .
N2 C3 1.374(6) .
N2 B1 1.593(6) .
F18 C38 1.340(7) .
F7 C19 1.333(9) .
F3 C7 1.337(7) .
N1 C1 1.343(6) .
N1 C2 1.368(7) .
N1 B2 1.593(7) .
F14 C14 1.320(9) .
F12 C12 1.334(8) .
O1 H1 0.872(9) .
O1 C46 1.421(9) .
O1 Na1 2.220(7) .
F8 C18 1.375(8) .
F9 C17 1.348(8) .
O6 C63 1.442(10) .
O6 C64 1.439(10) .
F13 C13 1.348(9) .
C1 C40 1.481(8) .
C36 C35 1.368(8) .
C36 C37 1.386(8) .
C40 C45 1.379(8) .
C40 C41 1.387(8) .
C3 H3 0.9500 .
C3 C2 1.339(7) .
C28 C33 1.396(7) .
C28 C29 1.381(8) .
C28 B1 1.656(8) .
C26 C27 1.386(7) .
C26 C25 1.377(7) .
C27 C22 1.394(7) .
C27 B1 1.649(8) .
C35 C34 1.391(7) .
C35 B1 1.639(8) .
C34 C39 1.364(8) .
C2 H2 0.9500 .
C45 H45 0.9500 .
C45 C44 1.368(8) .
C22 C23 1.381(8) .
O5 C59 1.420(10) .
O5 C62 1.439(10) .
O5 Na1 2.254(8) .
C30 C29 1.376(8) .
C30 C31 1.386(9) .
C25 C24 1.356(8) .
C33 C32 1.378(9) .
C23 C24 1.366(8) .
C9 C4 1.393(8) .
C9 C8 1.373(8) .
C41 H41 0.9500 .
C41 C42 1.396(9) .
C5 C4 1.370(8) .
C5 C6 1.384(8) .
C37 C38 1.373(9) .
C39 C38 1.374(10) .
C4 B2 1.665(8) .
C21 C20 1.383(9) .
C21 C16 1.390(9) .
C21 B2 1.650(9) .
C20 C19 1.380(9) .
C32 C31 1.336(10) .
C10 C15 1.376(9) .
C10 C11 1.376(9) .
C10 B2 1.655(9) .
C8 C7 1.373(9) .
C16 C17 1.377(10) .
C43 C44 1.382(10) .
C43 C42 1.372(10) .
C43 C46 1.501(10) .
C44 H44 0.9500 .
C6 C7 1.350(9) .
C17 C18 1.339(12) .
C19 C18 1.360(12) .
C15 C14 1.420(10) .
C42 H42 0.9500 .
C11 C12 1.376(10) .
O7 C70 1.434(12) .
O7 C67 1.403(12) .
O4 C51 1.450(13) .
O4 C54 1.509(15) .
O4 Na1 2.028(11) .
C12 C13 1.374(12) .
C14 C13 1.348(11) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
O2 C58 1.442(14) .
O2 C55 1.415(17) .
O2 Na1 2.052(12) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C59 C60 1.514(12) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C63 C65 1.393(12) .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C64 C66 1.406(13) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C60 C61 1.533(12) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C66 C65 1.585(12) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C61 C62 1.516(14) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C70 C69 1.491(15) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C58 C57 1.496(15) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C69 C68 1.504(14) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C67 C68 1.529(15) .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C52 C53 1.434(15) .
C52 C51 1.407(16) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C57 C56 1.506(17) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C56 C55 1.385(16) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C53 C54 1.432(16) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
Na1 O3 2.444(10) .
O3 C50 1.4294(10) .
O3 C47 1.4298(10) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C50 C49 1.5293(10) .
C48 C48 1.87(3) 2_665
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C48 C49 1.5293(10) .
C48 C47 1.5298(10) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
