#------------------------------------------------------------------------------
#$Date: 2021-12-10 00:57:45 +0200 (Fri, 10 Dec 2021) $
#$Revision: 271313 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/93/7129377.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_7129377
loop_
_publ_author_name
'Budy, Hendrik'
'Prey, Sven E.'
'Buch, Christoph D.'
'Bolte, Michael'
'Lerner, Hans-Wolfram'
'Wagner, Matthias'
_publ_section_title
;
 Nucleophilic borylation of fluorobenzenes with reduced arylboranes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06225E
_journal_year                    2021
_chemical_formula_moiety         'C46 H48 B2 F5, C16 H34 Na O5, C4 H8 O'
_chemical_formula_sum            'C66 H90 B2 F5 Na O6'
_chemical_formula_weight         1118.98
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-11-02 deposited with the CCDC.	2021-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                115.739(7)
_cell_angle_beta                 93.230(7)
_cell_angle_gamma                112.736(6)
_cell_formula_units_Z            2
_cell_length_a                   15.1329(12)
_cell_length_b                   15.4312(14)
_cell_length_c                   17.5943(16)
_cell_measurement_reflns_used    26178
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.94
_cell_measurement_theta_min      3.24
_cell_volume                     3286.7(6)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.0693
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33613
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.305
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_description       plate
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.325
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         11559
_refine_ls_number_restraints     164
_refine_ls_restrained_S_all      1.339
_refine_ls_R_factor_all          0.1913
_refine_ls_R_factor_gt           0.1204
_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)+(0.1800P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3236
_refine_ls_wR_factor_ref         0.3775
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5905
_reflns_number_total             11559
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06225e2.cif
_cod_data_source_block           wa3071
_cod_original_cell_volume        3286.7(5)
_cod_database_code               7129377
_shelx_shelxl_version_number     2018/3
_platon_squeeze_void_probe_radius 1.20
_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   0.978
_shelx_estimated_absorpt_t_max   0.991
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.3038(4) 0.5946(5) 0.3620(4) 0.0525(13) Uani 1 1 d . . . . .
B2 B 0.3013(4) 0.5851(5) 0.2025(4) 0.0561(13) Uani 1 1 d . . . . .
F1 F 0.33832(16) 0.5568(2) 0.27205(17) 0.0574(7) Uani 1 1 d . . . . .
C1 C 0.2518(3) 0.4903(4) 0.3719(3) 0.0548(11) Uani 1 1 d . . . . .
C2 C 0.3189(3) 0.4944(4) 0.4340(3) 0.0568(12) Uani 1 1 d . . . . .
C3 C 0.2923(4) 0.4124(5) 0.4543(4) 0.0711(14) Uani 1 1 d . . . . .
H3 H 0.339295 0.413924 0.493719 0.085 Uiso 1 1 calc R U . . .
C4 C 0.1968(4) 0.3279(4) 0.4168(4) 0.0725(15) Uani 1 1 d . . . . .
H4 H 0.178798 0.272829 0.432413 0.087 Uiso 1 1 calc R U . . .
C5 C 0.1272(4) 0.3206(4) 0.3581(4) 0.0693(14) Uani 1 1 d . . . . .
C6 C 0.1558(3) 0.4018(4) 0.3346(3) 0.0629(13) Uani 1 1 d . . . . .
H6 H 0.109180 0.396843 0.292559 0.076 Uiso 1 1 calc R U . . .
C7 C 0.0213(4) 0.2276(4) 0.3217(4) 0.0791(16) Uani 1 1 d . . . . .
C8 C -0.0299(5) 0.2368(6) 0.3962(5) 0.096(2) Uani 1 1 d . U . . .
H8A H 0.009762 0.236699 0.442130 0.144 Uiso 1 1 calc R U . . .
H8B H -0.035584 0.304222 0.420787 0.144 Uiso 1 1 calc R U . . .
H8C H -0.096423 0.175183 0.372975 0.144 Uiso 1 1 calc R U . . .
C9 C 0.0238(6) 0.1203(6) 0.2847(7) 0.142(3) Uani 1 1 d . U . . .
H9A H 0.067140 0.121507 0.329072 0.212 Uiso 1 1 calc R U . . .
H9B H -0.043580 0.062239 0.267824 0.212 Uiso 1 1 calc R U . . .
H9C H 0.049663 0.107565 0.233038 0.212 Uiso 1 1 calc R U . . .
C10 C -0.0445(5) 0.2284(7) 0.2552(6) 0.139(3) Uani 1 1 d . U . . .
H10A H -0.045161 0.298555 0.280530 0.209 Uiso 1 1 calc R U . . .
H10B H -0.019067 0.216225 0.203441 0.209 Uiso 1 1 calc R U . . .
H10C H -0.112310 0.170899 0.238227 0.209 Uiso 1 1 calc R U . . .
C11 C 0.4041(3) 0.6642(4) 0.4404(3) 0.0532(11) Uani 1 1 d . . . . .
C12 C 0.4108(3) 0.5992(4) 0.4747(3) 0.0587(12) Uani 1 1 d . . . . .
C13 C 0.4930(4) 0.6382(5) 0.5421(4) 0.0698(14) Uani 1 1 d . . . . .
H13 H 0.498383 0.593347 0.563867 0.084 Uiso 1 1 calc R U . . .
C14 C 0.5667(3) 0.7437(5) 0.5765(4) 0.0686(14) Uani 1 1 d . . . . .
H14 H 0.623199 0.769450 0.621437 0.082 Uiso 1 1 calc R U . . .
C15 C 0.5617(3) 0.8138(4) 0.5482(3) 0.0647(13) Uani 1 1 d . . . . .
C16 C 0.4794(3) 0.7698(4) 0.4767(3) 0.0585(12) Uani 1 1 d . . . . .
H16 H 0.475604 0.813575 0.453189 0.070 Uiso 1 1 calc R U . . .
C17 C 0.6432(3) 0.9300(5) 0.5899(4) 0.0707(15) Uani 1 1 d . . . . .
C18 C 0.6604(6) 0.9885(7) 0.6917(5) 0.092(3) Uani 0.765(15) 1 d . U P A 1
H18A H 0.598112 0.987064 0.705397 0.138 Uiso 0.765(15) 1 calc R U P A 1
H18B H 0.682250 0.951421 0.715914 0.138 Uiso 0.765(15) 1 calc R U P A 1
H18C H 0.711561 1.063739 0.717606 0.138 Uiso 0.765(15) 1 calc R U P A 1
C19 C 0.6141(6) 1.0009(7) 0.5633(7) 0.085(3) Uani 0.765(15) 1 d . U P A 1
H19A H 0.551108 0.997405 0.576422 0.128 Uiso 0.765(15) 1 calc R U P A 1
H19B H 0.666301 1.076025 0.596293 0.128 Uiso 0.765(15) 1 calc R U P A 1
H19C H 0.606462 0.974188 0.500401 0.128 Uiso 0.765(15) 1 calc R U P A 1
C20 C 0.7392(6) 0.9333(8) 0.5708(9) 0.100(4) Uani 0.765(15) 1 d . U P A 1
H20A H 0.790377 1.008719 0.598196 0.150 Uiso 0.765(15) 1 calc R U P A 1
H20B H 0.759979 0.895092 0.594369 0.150 Uiso 0.765(15) 1 calc R U P A 1
H20C H 0.730096 0.898315 0.507266 0.150 Uiso 0.765(15) 1 calc R U P A 1
C18' C 0.599(3) 0.995(3) 0.612(3) 0.104(11) Uani 0.235(15) 1 d . U P A 2
H18D H 0.649551 1.070693 0.639069 0.156 Uiso 0.235(15) 1 calc R U P A 2
H18E H 0.553355 0.976724 0.559341 0.156 Uiso 0.235(15) 1 calc R U P A 2
H18F H 0.561223 0.985257 0.653657 0.156 Uiso 0.235(15) 1 calc R U P A 2
C19' C 0.701(3) 0.929(3) 0.518(3) 0.119(13) Uani 0.235(15) 1 d . U P A 2
H19D H 0.730116 0.879663 0.506852 0.178 Uiso 0.235(15) 1 calc R U P A 2
H19E H 0.654693 0.905430 0.463423 0.178 Uiso 0.235(15) 1 calc R U P A 2
H19F H 0.754030 1.002394 0.538338 0.178 Uiso 0.235(15) 1 calc R U P A 2
C20' C 0.726(2) 0.950(3) 0.662(2) 0.110(12) Uani 0.235(15) 1 d . U P A 2
H20D H 0.750818 0.896622 0.636562 0.165 Uiso 0.235(15) 1 calc R U P A 2
H20E H 0.780662 1.022900 0.686602 0.165 Uiso 0.235(15) 1 calc R U P A 2
H20F H 0.697486 0.942534 0.709275 0.165 Uiso 0.235(15) 1 calc R U P A 2
C21 C 0.2489(3) 0.4738(4) 0.1108(3) 0.0569(12) Uani 1 1 d . . . . .
C22 C 0.3100(3) 0.4792(4) 0.0534(3) 0.0615(12) Uani 1 1 d . . . . .
C23 C 0.2815(4) 0.3921(5) -0.0306(4) 0.0734(15) Uani 1 1 d . . . . .
H23 H 0.322084 0.396367 -0.069344 0.088 Uiso 1 1 calc R U . . .
C24 C 0.1946(4) 0.3002(5) -0.0571(4) 0.0757(15) Uani 1 1 d . . . . .
H24 H 0.176034 0.241453 -0.114812 0.091 Uiso 1 1 calc R U . . .
C25 C 0.1330(4) 0.2895(4) -0.0035(4) 0.0681(14) Uani 1 1 d . . . . .
C26 C 0.1604(3) 0.3781(4) 0.0809(3) 0.0637(13) Uani 1 1 d . . . . .
H26 H 0.118236 0.373148 0.118344 0.076 Uiso 1 1 calc R U . . .
C27 C 0.0365(4) 0.1817(5) -0.0372(4) 0.0781(16) Uani 1 1 d . . . . .
C28 C -0.0249(5) 0.1487(6) -0.1229(5) 0.113(3) Uani 1 1 d . . . . .
H28A H 0.016129 0.147711 -0.164118 0.170 Uiso 1 1 calc R U . . .
H28B H -0.080474 0.076253 -0.146173 0.170 Uiso 1 1 calc R U . . .
H28C H -0.051003 0.200212 -0.115058 0.170 Uiso 1 1 calc R U . . .
C29 C 0.0667(6) 0.0937(6) -0.0490(6) 0.128(3) Uani 1 1 d . . . . .
H29A H 0.107281 0.114431 0.007130 0.193 Uiso 1 1 calc R U . . .
H29B H 0.006846 0.025162 -0.069417 0.193 Uiso 1 1 calc R U . . .
H29C H 0.105240 0.085125 -0.092286 0.193 Uiso 1 1 calc R U . . .
C30 C -0.0226(6) 0.1847(7) 0.0289(6) 0.143(4) Uani 1 1 d . . . . .
H30A H 0.020315 0.206743 0.084399 0.214 Uiso 1 1 calc R U . . .
H30B H -0.048671 0.236580 0.038272 0.214 Uiso 1 1 calc R U . . .
H30C H -0.078143 0.112622 0.007157 0.214 Uiso 1 1 calc R U . . .
C31 C 0.3987(3) 0.6519(4) 0.1803(3) 0.0589(12) Uani 1 1 d . . . . .
C32 C 0.3982(3) 0.5856(4) 0.0955(3) 0.0598(12) Uani 1 1 d . . . . .
C33 C 0.4773(4) 0.6241(5) 0.0608(4) 0.0758(15) Uani 1 1 d . . . . .
H33 H 0.477528 0.579206 0.003048 0.091 Uiso 1 1 calc R U . . .
C34 C 0.5532(4) 0.7264(5) 0.1112(4) 0.0787(16) Uani 1 1 d . . . . .
H34 H 0.606364 0.750915 0.087536 0.094 Uiso 1 1 calc R U . . .
C35 C 0.5561(3) 0.7969(4) 0.1964(4) 0.0641(13) Uani 1 1 d . . . . .
C36 C 0.4770(3) 0.7564(4) 0.2303(4) 0.0603(12) Uani 1 1 d . . . . .
H36 H 0.477089 0.801321 0.288144 0.072 Uiso 1 1 calc R U . . .
C37 C 0.6440(4) 0.9100(5) 0.2508(4) 0.0769(16) Uani 1 1 d . . . . .
C38 C 0.6161(5) 0.9885(6) 0.3193(5) 0.108(2) Uani 1 1 d . . . . .
H38A H 0.561376 0.992451 0.290749 0.162 Uiso 1 1 calc R U . . .
H38B H 0.595138 0.963740 0.360930 0.162 Uiso 1 1 calc R U . . .
H38C H 0.673776 1.060317 0.350533 0.162 Uiso 1 1 calc R U . . .
C39 C 0.6830(6) 0.9583(7) 0.1915(6) 0.133(3) Uani 1 1 d . . . . .
H39A H 0.702120 0.909892 0.145757 0.199 Uiso 1 1 calc R U . . .
H39B H 0.630485 0.966280 0.164178 0.199 Uiso 1 1 calc R U . . .
H39C H 0.740953 1.029275 0.226874 0.199 Uiso 1 1 calc R U . . .
C40 C 0.7284(5) 0.9006(7) 0.2910(8) 0.166(5) Uani 1 1 d . . . . .
H40A H 0.744290 0.849139 0.244748 0.249 Uiso 1 1 calc R U . . .
H40B H 0.787075 0.971551 0.322043 0.249 Uiso 1 1 calc R U . . .
H40C H 0.708437 0.874974 0.332440 0.249 Uiso 1 1 calc R U . . .
C41 C 0.2435(3) 0.6492(4) 0.3392(3) 0.0518(11) Uani 1 1 d . . . . .
C42 C 0.2416(3) 0.6434(4) 0.2567(3) 0.0504(11) Uani 1 1 d . . . . .
C43 C 0.1909(3) 0.6892(4) 0.2335(3) 0.0541(11) Uani 1 1 d . . . . .
C44 C 0.1412(3) 0.7387(4) 0.2864(3) 0.0603(12) Uani 1 1 d . . . . .
C45 C 0.1411(3) 0.7416(4) 0.3654(3) 0.0593(12) Uani 1 1 d . . . . .
C46 C 0.1927(3) 0.6985(4) 0.3916(3) 0.0539(11) Uani 1 1 d . . . . .
F43 F 0.1882(2) 0.6877(2) 0.15484(19) 0.0703(8) Uani 1 1 d . . . . .
F44 F 0.0920(2) 0.7821(3) 0.2612(2) 0.0781(9) Uani 1 1 d . . . . .
F45 F 0.0940(2) 0.7903(3) 0.4182(2) 0.0788(9) Uani 1 1 d . . . . .
F46 F 0.1925(2) 0.7054(2) 0.47121(18) 0.0704(8) Uani 1 1 d . . . . .
Na1 Na 0.7367(2) 0.3829(2) 0.22004(18) 0.1021(8) Uani 1 1 d . . . . .
O51 O 0.6711(8) 0.4972(8) 0.2498(6) 0.099(3) Uani 0.593(15) 1 d D U P B 1
C52 C 0.6263(14) 0.5319(14) 0.2039(9) 0.133(6) Uani 0.593(15) 1 d D U P B 1
H52A H 0.569715 0.468615 0.154099 0.159 Uiso 0.593(15) 1 calc R U P B 1
H52B H 0.675144 0.570413 0.180384 0.159 Uiso 0.593(15) 1 calc R U P B 1
C53 C 0.5913(12) 0.6036(12) 0.2634(10) 0.217(6) Uani 1 1 d D U . . .
H53A H 0.605046 0.665435 0.253435 0.260 Uiso 0.593(15) 1 calc R U P B 1
H53B H 0.518686 0.564359 0.254215 0.260 Uiso 0.593(15) 1 calc R U P B 1
H53C H 0.657566 0.660127 0.272201 0.260 Uiso 0.407(15) 1 calc R U P B 2
H53D H 0.540266 0.625256 0.252716 0.260 Uiso 0.407(15) 1 calc R U P B 2
C54 C 0.6426(17) 0.6400(17) 0.3483(9) 0.161(7) Uani 0.593(15) 1 d D U P B 1
H54A H 0.597391 0.609635 0.378568 0.193 Uiso 0.593(15) 1 calc R U P B 1
H54B H 0.674919 0.719895 0.383379 0.193 Uiso 0.593(15) 1 calc R U P B 1
C55 C 0.719(2) 0.599(2) 0.3340(14) 0.315(14) Uani 0.593(15) 1 d D U P B 1
H55A H 0.780404 0.651190 0.331294 0.378 Uiso 0.593(15) 1 calc R U P B 1
H55B H 0.735942 0.585419 0.381776 0.378 Uiso 0.593(15) 1 calc R U P B 1
O51' O 0.6080(15) 0.4577(13) 0.2307(10) 0.122(5) Uani 0.407(15) 1 d . U P B 2
C52' C 0.571(4) 0.498(2) 0.1895(14) 0.233(14) Uani 0.407(15) 1 d D U P B 2
H52C H 0.499048 0.452114 0.160615 0.279 Uiso 0.407(15) 1 calc R U P B 2
H52D H 0.606531 0.506981 0.145665 0.279 Uiso 0.407(15) 1 calc R U P B 2
C54' C 0.588(2) 0.5891(19) 0.3356(12) 0.124(7) Uani 0.407(15) 1 d D U P B 2
H54C H 0.518234 0.556804 0.338060 0.149 Uiso 0.407(15) 1 calc R U P B 2
H54D H 0.626037 0.659392 0.390111 0.149 Uiso 0.407(15) 1 calc R U P B 2
C55' C 0.6315(14) 0.5170(15) 0.3267(11) 0.100(6) Uani 0.407(15) 1 d D U P B 2
H55C H 0.598890 0.468951 0.350576 0.120 Uiso 0.407(15) 1 calc R U P B 2
H55D H 0.704099 0.557159 0.354531 0.120 Uiso 0.407(15) 1 calc R U P B 2
O61 O 0.6737(4) 0.2369(5) 0.0793(3) 0.1251(18) Uani 1 1 d . . . . .
C62 C 0.6920(8) 0.1460(8) 0.0413(7) 0.134(3) Uani 1 1 d . . . . .
H62A H 0.645396 0.086714 0.049449 0.161 Uiso 1 1 calc R U . . .
H62B H 0.761092 0.165092 0.067202 0.161 Uiso 1 1 calc R U . . .
C63 C 0.6746(13) 0.1139(12) -0.0552(8) 0.212(7) Uani 1 1 d . . . . .
H63A H 0.738894 0.134774 -0.070173 0.254 Uiso 1 1 calc R U . . .
H63B H 0.633594 0.034685 -0.092234 0.254 Uiso 1 1 calc R U . . .
C64 C 0.6262(9) 0.1669(11) -0.0692(7) 0.159(4) Uani 1 1 d . . . . .
H64A H 0.558667 0.114238 -0.109081 0.190 Uiso 1 1 calc R U . . .
H64B H 0.663390 0.208980 -0.096219 0.190 Uiso 1 1 calc R U . . .
C65 C 0.6204(8) 0.2356(10) 0.0115(7) 0.154(4) Uani 1 1 d . . . . .
H65A H 0.647147 0.309699 0.020035 0.185 Uiso 1 1 calc R U . . .
H65B H 0.549798 0.211354 0.012544 0.185 Uiso 1 1 calc R U . . .
O71 O 0.8678(4) 0.4858(5) 0.1884(4) 0.1196(17) Uani 1 1 d D . . . .
C72 C 0.8576(6) 0.5427(8) 0.1465(6) 0.123(3) Uani 1 1 d D . . . .
H72A H 0.883888 0.620343 0.189913 0.148 Uiso 1 1 calc R U . . .
H72B H 0.786483 0.513937 0.118268 0.148 Uiso 1 1 calc R U . . .
C73 C 0.9147(6) 0.5287(7) 0.0790(5) 0.116(3) Uani 1 1 d D . . . .
H73A H 0.873670 0.506513 0.021910 0.140 Uiso 1 1 calc R U . . .
H73B H 0.975827 0.596629 0.097629 0.140 Uiso 1 1 calc R U . . .
C74 C 0.9391(6) 0.4448(7) 0.0732(5) 0.108(2) Uani 1 1 d D . . . .
H74A H 1.004557 0.457310 0.060822 0.130 Uiso 1 1 calc R U . . .
H74B H 0.888046 0.373042 0.025946 0.130 Uiso 1 1 calc R U . . .
C75 C 0.9416(5) 0.4502(6) 0.1604(5) 0.097(2) Uani 1 1 d D . . . .
H75A H 0.923837 0.378356 0.154658 0.116 Uiso 1 1 calc R U . . .
H75B H 1.008277 0.502566 0.202071 0.116 Uiso 1 1 calc R U . . .
O81 O 0.6508(3) 0.2880(4) 0.2864(4) 0.1114(15) Uani 1 1 d . . . . .
O82 O 0.8480(4) 0.4209(4) 0.3408(3) 0.1095(15) Uani 1 1 d . . . . .
C81 C 0.5578(6) 0.1911(7) 0.2391(6) 0.128(3) Uani 1 1 d . . . . .
H81A H 0.520997 0.196305 0.194970 0.193 Uiso 1 1 calc R U . . .
H81B H 0.570719 0.128525 0.210203 0.193 Uiso 1 1 calc R U . . .
H81C H 0.518407 0.182569 0.280015 0.193 Uiso 1 1 calc R U . . .
C82 C 0.7105(6) 0.2908(7) 0.3515(5) 0.103(2) Uani 1 1 d . . . . .
H82A H 0.731718 0.233623 0.324641 0.124 Uiso 1 1 calc R U . . .
H82B H 0.672191 0.277111 0.392287 0.124 Uiso 1 1 calc R U . . .
C83 C 0.7958(6) 0.3941(7) 0.3984(5) 0.098(2) Uani 1 1 d . . . . .
H83A H 0.840759 0.393733 0.441142 0.118 Uiso 1 1 calc R U . . .
H83B H 0.774603 0.449920 0.431324 0.118 Uiso 1 1 calc R U . . .
C84 C 0.9393(7) 0.5194(7) 0.3877(6) 0.147(4) Uani 1 1 d . . . . .
H84A H 0.972997 0.535027 0.345893 0.221 Uiso 1 1 calc R U . . .
H84B H 0.924879 0.578912 0.423952 0.221 Uiso 1 1 calc R U . . .
H84C H 0.982374 0.511416 0.425237 0.221 Uiso 1 1 calc R U . . .
O91 O 0.7267(10) -0.1163(9) -0.1294(10) 0.250(5) Uani 1 1 d D . . . .
C92 C 0.7379(13) -0.2003(17) -0.1925(10) 0.277(12) Uani 1 1 d D . . . .
H92A H 0.807020 -0.189218 -0.178093 0.333 Uiso 1 1 calc R U . . .
H92B H 0.722767 -0.206032 -0.250434 0.333 Uiso 1 1 calc R U . . .
C93 C 0.6671(17) -0.2994(10) -0.1935(10) 0.262(10) Uani 1 1 d D . . . .
H93A H 0.696374 -0.349260 -0.202440 0.315 Uiso 1 1 calc R U . . .
H93B H 0.604494 -0.337615 -0.240185 0.315 Uiso 1 1 calc R U . . .
C94 C 0.6491(9) -0.2574(10) -0.1045(8) 0.170(4) Uani 1 1 d D . . . .
H94A H 0.578238 -0.296783 -0.107914 0.204 Uiso 1 1 calc R U . . .
H94B H 0.690686 -0.264228 -0.064052 0.204 Uiso 1 1 calc R U . . .
C95 C 0.6778(10) -0.1425(10) -0.0755(7) 0.165(4) Uani 1 1 d D . . . .
H95A H 0.617708 -0.131288 -0.077082 0.199 Uiso 1 1 calc R U . . .
H95B H 0.720950 -0.096203 -0.014586 0.199 Uiso 1 1 calc R U . . .
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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
C1 B1 C41 122.8(4) . . ?
C1 B1 C11 100.9(4) . . ?
C41 B1 C11 122.1(4) . . ?
C1 B1 F1 106.6(4) . . ?
C41 B1 F1 96.6(3) . . ?
C11 B1 F1 105.7(3) . . ?
C42 B2 C21 123.1(4) . . ?
C42 B2 F1 97.8(3) . . ?
C21 B2 F1 106.2(4) . . ?
C42 B2 C31 120.5(4) . . ?
C21 B2 C31 100.4(4) . . ?
F1 B2 C31 107.6(3) . . ?
B2 F1 B1 116.1(3) . . ?
C6 C1 C2 117.3(4) . . ?
C6 C1 B1 133.4(4) . . ?
C2 C1 B1 109.2(4) . . ?
C3 C2 C1 121.0(4) . . ?
C3 C2 C12 128.9(5) . . ?
C1 C2 C12 109.9(4) . . ?
C4 C3 C2 119.5(5) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 122.4(5) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C5 C6 117.9(5) . . ?
C4 C5 C7 120.1(5) . . ?
C6 C5 C7 122.0(5) . . ?
C1 C6 C5 121.8(5) . . ?
C1 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C10 C7 C9 110.8(7) . . ?
C10 C7 C5 113.5(5) . . ?
C9 C7 C5 110.2(5) . . ?
C10 C7 C8 105.4(6) . . ?
C9 C7 C8 106.6(6) . . ?
C5 C7 C8 109.9(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 118.8(4) . . ?
C16 C11 B1 132.7(4) . . ?
C12 C11 B1 108.5(4) . . ?
C13 C12 C11 120.9(5) . . ?
C13 C12 C2 128.3(5) . . ?
C11 C12 C2 110.6(4) . . ?
C14 C13 C12 118.6(5) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C13 C14 C15 123.1(5) . . ?
C13 C14 H14 118.5 . . ?
C15 C14 H14 118.5 . . ?
C14 C15 C16 116.6(5) . . ?
C14 C15 C17 121.1(4) . . ?
C16 C15 C17 122.2(5) . . ?
C11 C16 C15 121.8(4) . . ?
C11 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C18' C17 C15 107.6(16) . . ?
C20 C17 C15 111.0(6) . . ?
C20 C17 C19 111.0(7) . . ?
C15 C17 C19 113.1(5) . . ?
C20 C17 C18 108.4(7) . . ?
C15 C17 C18 110.2(5) . . ?
C19 C17 C18 102.7(7) . . ?
C18' C17 C19' 116(2) . . ?
C15 C17 C19' 103.8(14) . . ?
C18' C17 C20' 119(2) . . ?
C15 C17 C20' 109.1(14) . . ?
C19' C17 C20' 100(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18' H18D 109.5 . . ?
C17 C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C17 C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C17 C19' H19D 109.5 . . ?
C17 C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C17 C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C17 C20' H20D 109.5 . . ?
C17 C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C17 C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C26 C21 C22 118.2(5) . . ?
C26 C21 B2 132.9(4) . . ?
C22 C21 B2 108.9(4) . . ?
C23 C22 C21 120.3(5) . . ?
C23 C22 C32 129.3(5) . . ?
C21 C22 C32 110.4(4) . . ?
C24 C23 C22 119.7(5) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 122.6(5) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
C24 C25 C26 118.0(5) . . ?
C24 C25 C27 119.9(5) . . ?
C26 C25 C27 122.1(5) . . ?
C21 C26 C25 121.3(5) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C28 C27 C30 111.9(6) . . ?
C28 C27 C29 108.6(6) . . ?
C30 C27 C29 103.6(7) . . ?
C28 C27 C25 111.3(5) . . ?
C30 C27 C25 112.9(5) . . ?
C29 C27 C25 108.1(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 119.6(4) . . ?
C32 C31 B2 108.7(4) . . ?
C36 C31 B2 131.8(5) . . ?
C31 C32 C33 119.9(5) . . ?
C31 C32 C22 111.6(4) . . ?
C33 C32 C22 128.4(5) . . ?
C34 C33 C32 119.3(5) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C33 C34 C35 122.9(5) . . ?
C33 C34 H34 118.6 . . ?
C35 C34 H34 118.6 . . ?
C34 C35 C36 116.9(5) . . ?
C34 C35 C37 120.8(4) . . ?
C36 C35 C37 122.2(5) . . ?
C31 C36 C35 121.3(5) . . ?
C31 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C38 C37 C40 111.9(7) . . ?
C38 C37 C35 112.5(4) . . ?
C40 C37 C35 108.6(5) . . ?
C38 C37 C39 106.5(6) . . ?
C40 C37 C39 106.7(7) . . ?
C35 C37 C39 110.5(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C46 C41 C42 118.8(4) . . ?
C46 C41 B1 126.2(4) . . ?
C42 C41 B1 115.0(4) . . ?
C43 C42 C41 117.5(4) . . ?
C43 C42 B2 128.0(4) . . ?
C41 C42 B2 114.5(4) . . ?
F43 C43 C42 120.0(4) . . ?
F43 C43 C44 116.8(4) . . ?
C42 C43 C44 123.2(4) . . ?
F44 C44 C45 119.6(4) . . ?
F44 C44 C43 121.4(4) . . ?
C45 C44 C43 119.0(4) . . ?
F45 C45 C44 119.9(4) . . ?
F45 C45 C46 120.6(4) . . ?
C44 C45 C46 119.4(4) . . ?
F46 C46 C45 117.4(4) . . ?
F46 C46 C41 120.6(4) . . ?
C45 C46 C41 122.0(4) . . ?
O51 Na1 O71 92.6(3) . . ?
O51 Na1 O61 115.8(3) . . ?
O71 Na1 O61 94.0(2) . . ?
O51 Na1 O81 99.1(3) . . ?
O71 Na1 O81 159.4(2) . . ?
O61 Na1 O81 96.2(2) . . ?
O51 Na1 O82 114.3(3) . . ?
O71 Na1 O82 88.9(2) . . ?
O61 Na1 O82 129.7(2) . . ?
O81 Na1 O82 70.80(18) . . ?
O71 Na1 O51' 107.3(4) . . ?
O61 Na1 O51' 102.7(4) . . ?
O81 Na1 O51' 88.0(4) . . ?
O82 Na1 O51' 124.3(4) . . ?
O51 Na1 C83 104.8(3) . . ?
O71 Na1 C83 113.3(2) . . ?
O61 Na1 C83 129.7(2) . . ?
O81 Na1 C83 47.26(19) . . ?
O82 Na1 C83 25.28(18) . . ?
O51' Na1 C83 107.7(4) . . ?
C52 O51 C55 98.1(13) . . ?
C52 O51 Na1 137.8(7) . . ?
C55 O51 Na1 117.2(10) . . ?
O51 C52 C53 109.0(10) . . ?
O51 C52 H52A 109.9 . . ?
C53 C52 H52A 109.9 . . ?
O51 C52 H52B 109.9 . . ?
C53 C52 H52B 109.9 . . ?
H52A C52 H52B 108.3 . . ?
C54 C53 C52 106.6(11) . . ?
C54' C53 C52' 105.5(15) . . ?
C54 C53 H53A 110.4 . . ?
C52 C53 H53A 110.4 . . ?
C54 C53 H53B 110.4 . . ?
C52 C53 H53B 110.4 . . ?
H53A C53 H53B 108.6 . . ?
C54' C53 H53C 110.6 . . ?
C52' C53 H53C 110.6 . . ?
C54' C53 H53D 110.6 . . ?
C52' C53 H53D 110.6 . . ?
H53C C53 H53D 108.8 . . ?
C53 C54 C55 103.5(12) . . ?
C53 C54 H54A 111.1 . . ?
C55 C54 H54A 111.1 . . ?
C53 C54 H54B 111.1 . . ?
C55 C54 H54B 111.1 . . ?
H54A C54 H54B 109.0 . . ?
O51 C55 C54 104.7(13) . . ?
O51 C55 H55A 110.8 . . ?
C54 C55 H55A 110.8 . . ?
O51 C55 H55B 110.8 . . ?
C54 C55 H55B 110.8 . . ?
H55A C55 H55B 108.9 . . ?
C52' O51' C55' 114.9(14) . . ?
C52' O51' Na1 138.2(19) . . ?
C55' O51' Na1 97.1(10) . . ?
O51' C52' C53 101.4(17) . . ?
O51' C52' H52C 111.5 . . ?
C53 C52' H52C 111.5 . . ?
O51' C52' H52D 111.5 . . ?
C53 C52' H52D 111.5 . . ?
H52C C52' H52D 109.3 . . ?
C53 C54' C55' 107.4(13) . . ?
C53 C54' H54C 110.2 . . ?
C55' C54' H54C 110.2 . . ?
C53 C54' H54D 110.2 . . ?
C55' C54' H54D 110.2 . . ?
H54C C54' H54D 108.5 . . ?
C54' C55' O51' 98.3(12) . . ?
C54' C55' H55C 112.1 . . ?
O51' C55' H55C 112.1 . . ?
C54' C55' H55D 112.1 . . ?
O51' C55' H55D 112.1 . . ?
H55C C55' H55D 109.7 . . ?
C65 O61 C62 107.1(7) . . ?
C65 O61 Na1 121.8(6) . . ?
C62 O61 Na1 130.4(5) . . ?
O61 C62 C63 103.6(8) . . ?
O61 C62 H62A 111.0 . . ?
C63 C62 H62A 111.0 . . ?
O61 C62 H62B 111.0 . . ?
C63 C62 H62B 111.0 . . ?
H62A C62 H62B 109.0 . . ?
C64 C63 C62 107.4(10) . . ?
C64 C63 H63A 110.2 . . ?
C62 C63 H63A 110.2 . . ?
C64 C63 H63B 110.2 . . ?
C62 C63 H63B 110.2 . . ?
H63A C63 H63B 108.5 . . ?
C63 C64 C65 107.6(10) . . ?
C63 C64 H64A 110.2 . . ?
C65 C64 H64A 110.2 . . ?
C63 C64 H64B 110.2 . . ?
C65 C64 H64B 110.2 . . ?
H64A C64 H64B 108.5 . . ?
O61 C65 C64 111.0(8) . . ?
O61 C65 H65A 109.4 . . ?
C64 C65 H65A 109.4 . . ?
O61 C65 H65B 109.4 . . ?
C64 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
C72 O71 C75 108.5(5) . . ?
C72 O71 Na1 122.1(4) . . ?
C75 O71 Na1 120.0(4) . . ?
O71 C72 C73 108.0(6) . . ?
O71 C72 H72A 110.1 . . ?
C73 C72 H72A 110.1 . . ?
O71 C72 H72B 110.1 . . ?
C73 C72 H72B 110.1 . . ?
H72A C72 H72B 108.4 . . ?
C74 C73 C72 104.4(6) . . ?
C74 C73 H73A 110.9 . . ?
C72 C73 H73A 110.9 . . ?
C74 C73 H73B 110.9 . . ?
C72 C73 H73B 110.9 . . ?
H73A C73 H73B 108.9 . . ?
C73 C74 C75 105.9(6) . . ?
C73 C74 H74A 110.6 . . ?
C75 C74 H74A 110.6 . . ?
C73 C74 H74B 110.6 . . ?
C75 C74 H74B 110.6 . . ?
H74A C74 H74B 108.7 . . ?
O71 C75 C74 103.3(5) . . ?
O71 C75 H75A 111.1 . . ?
C74 C75 H75A 111.1 . . ?
O71 C75 H75B 111.1 . . ?
C74 C75 H75B 111.1 . . ?
H75A C75 H75B 109.1 . . ?
C82 O81 C81 115.2(6) . . ?
C82 O81 Na1 114.9(4) . . ?
C81 O81 Na1 121.8(5) . . ?
C83 O82 C84 111.9(6) . . ?
C83 O82 Na1 110.2(4) . . ?
C84 O82 Na1 122.8(5) . . ?
O81 C81 H81A 109.5 . . ?
O81 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
O81 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O81 C82 C83 109.7(6) . . ?
O81 C82 H82A 109.7 . . ?
C83 C82 H82A 109.7 . . ?
O81 C82 H82B 109.7 . . ?
C83 C82 H82B 109.7 . . ?
H82A C82 H82B 108.2 . . ?
C82 C83 O82 111.4(6) . . ?
C82 C83 Na1 78.7(4) . . ?
O82 C83 Na1 44.5(3) . . ?
C82 C83 H83A 109.3 . . ?
O82 C83 H83A 109.3 . . ?
Na1 C83 H83A 151.6 . . ?
C82 C83 H83B 109.3 . . ?
O82 C83 H83B 109.3 . . ?
Na1 C83 H83B 94.0 . . ?
H83A C83 H83B 108.0 . . ?
O82 C84 H84A 109.5 . . ?
O82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
O82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C92 O91 C95 112.9(7) . . ?
O91 C92 C93 106.2(7) . . ?
O91 C92 H92A 110.5 . . ?
C93 C92 H92A 110.5 . . ?
O91 C92 H92B 110.5 . . ?
C93 C92 H92B 110.5 . . ?
H92A C92 H92B 108.7 . . ?
C92 C93 C94 103.5(6) . . ?
C92 C93 H93A 111.1 . . ?
C94 C93 H93A 111.1 . . ?
C92 C93 H93B 111.1 . . ?
C94 C93 H93B 111.1 . . ?
H93A C93 H93B 109.0 . . ?
C95 C94 C93 103.8(5) . . ?
C95 C94 H94A 111.0 . . ?
C93 C94 H94A 111.0 . . ?
C95 C94 H94B 111.0 . . ?
C93 C94 H94B 111.0 . . ?
H94A C94 H94B 109.0 . . ?
O91 C95 C94 108.3(6) . . ?
O91 C95 H95A 110.0 . . ?
C94 C95 H95A 110.0 . . ?
O91 C95 H95B 110.0 . . ?
C94 C95 H95B 110.0 . . ?
H95A C95 H95B 108.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 C1 1.588(7) . ?
B1 C41 1.596(7) . ?
B1 C11 1.605(7) . ?
B1 F1 1.627(6) . ?
B2 C42 1.585(7) . ?
B2 C21 1.606(8) . ?
B2 F1 1.606(6) . ?
B2 C31 1.620(7) . ?
C1 C6 1.410(6) . ?
C1 C2 1.413(6) . ?
C2 C3 1.381(7) . ?
C2 C12 1.485(6) . ?
C3 C4 1.383(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.369(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(7) . ?
C5 C7 1.532(7) . ?
C6 H6 0.9500 . ?
C7 C10 1.500(10) . ?
C7 C9 1.512(10) . ?
C7 C8 1.540(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C16 1.393(6) . ?
C11 C12 1.406(7) . ?
C12 C13 1.397(7) . ?
C13 C14 1.387(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.422(7) . ?
C15 C17 1.524(7) . ?
C16 H16 0.9500 . ?
C17 C18' 1.35(4) . ?
C17 C20 1.495(10) . ?
C17 C19 1.551(11) . ?
C17 C18 1.567(10) . ?
C17 C19' 1.58(3) . ?
C17 C20' 1.57(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21 C26 1.402(7) . ?
C21 C22 1.414(7) . ?
C22 C23 1.389(7) . ?
C22 C32 1.472(7) . ?
C23 C24 1.368(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.405(7) . ?
C25 C27 1.556(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.486(8) . ?
C27 C30 1.502(9) . ?
C27 C29 1.531(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.393(7) . ?
C31 C36 1.398(7) . ?
C32 C33 1.416(7) . ?
C33 C34 1.366(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.404(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.417(6) . ?
C35 C37 1.531(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.510(9) . ?
C37 C40 1.511(9) . ?
C37 C39 1.549(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C46 1.394(6) . ?
C41 C42 1.413(6) . ?
C42 C43 1.375(6) . ?
C43 F43 1.372(5) . ?
C43 C44 1.386(7) . ?
C44 F44 1.343(5) . ?
C44 C45 1.372(7) . ?
C45 F45 1.349(5) . ?
C45 C46 1.376(7) . ?
C46 F46 1.359(5) . ?
Na1 O51 2.230(8) . ?
Na1 O71 2.285(5) . ?
Na1 O61 2.312(6) . ?
Na1 O81 2.321(5) . ?
Na1 O82 2.334(5) . ?
Na1 O51' 2.598(16) . ?
Na1 C83 3.125(7) . ?
O51 C52 1.412(12) . ?
O51 C55 1.470(16) . ?
C52 C53 1.452(13) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54' 1.383(16) . ?
C53 C54 1.399(15) . ?
C53 C52' 1.469(16) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 H53C 0.9900 . ?
C53 H53D 0.9900 . ?
C54 C55 1.505(15) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
O51' C52' 1.36(3) . ?
O51' C55' 1.47(2) . ?
C52' H52C 0.9900 . ?
C52' H52D 0.9900 . ?
C54' C55' 1.457(14) . ?
C54' H54C 0.9900 . ?
C54' H54D 0.9900 . ?
C55' H55C 0.9900 . ?
C55' H55D 0.9900 . ?
O61 C65 1.391(10) . ?
O61 C62 1.413(10) . ?
C62 C63 1.523(14) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.372(14) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.388(12) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
O71 C72 1.412(7) . ?
O71 C75 1.448(8) . ?
C72 C73 1.498(9) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.442(10) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.497(8) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
O81 C82 1.391(8) . ?
O81 C81 1.438(9) . ?
O82 C83 1.422(7) . ?
O82 C84 1.435(8) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.427(10) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
O91 C92 1.372(14) . ?
O91 C95 1.340(12) . ?
C92 C93 1.481(9) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.499(8) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 C95 1.478(8) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C42 B2 F1 B1 0.1(4) . . . . ?
C21 B2 F1 B1 -127.7(4) . . . . ?
C31 B2 F1 B1 125.6(4) . . . . ?
C1 B1 F1 B2 126.6(4) . . . . ?
C41 B1 F1 B2 -0.5(4) . . . . ?
C11 B1 F1 B2 -126.6(4) . . . . ?
C41 B1 C1 C6 29.0(8) . . . . ?
C11 B1 C1 C6 169.2(5) . . . . ?
F1 B1 C1 C6 -80.6(6) . . . . ?
C41 B1 C1 C2 -148.6(5) . . . . ?
C11 B1 C1 C2 -8.4(5) . . . . ?
F1 B1 C1 C2 101.8(4) . . . . ?
C6 C1 C2 C3 2.6(7) . . . . ?
B1 C1 C2 C3 -179.4(5) . . . . ?
C6 C1 C2 C12 -172.6(4) . . . . ?
B1 C1 C2 C12 5.5(5) . . . . ?
C1 C2 C3 C4 -3.5(8) . . . . ?
C12 C2 C3 C4 170.6(5) . . . . ?
C2 C3 C4 C5 1.6(9) . . . . ?
C3 C4 C5 C6 1.1(8) . . . . ?
C3 C4 C5 C7 -177.4(5) . . . . ?
C2 C1 C6 C5 0.2(7) . . . . ?
B1 C1 C6 C5 -177.3(5) . . . . ?
C4 C5 C6 C1 -2.0(8) . . . . ?
C7 C5 C6 C1 176.5(5) . . . . ?
C4 C5 C7 C10 -177.4(6) . . . . ?
C6 C5 C7 C10 4.2(8) . . . . ?
C4 C5 C7 C9 -52.5(8) . . . . ?
C6 C5 C7 C9 129.1(7) . . . . ?
C4 C5 C7 C8 64.8(7) . . . . ?
C6 C5 C7 C8 -113.7(6) . . . . ?
C1 B1 C11 C16 -171.4(5) . . . . ?
C41 B1 C11 C16 -30.8(7) . . . . ?
F1 B1 C11 C16 77.8(6) . . . . ?
C1 B1 C11 C12 8.7(5) . . . . ?
C41 B1 C11 C12 149.2(4) . . . . ?
F1 B1 C11 C12 -102.2(4) . . . . ?
C16 C11 C12 C13 -2.2(7) . . . . ?
B1 C11 C12 C13 177.8(4) . . . . ?
C16 C11 C12 C2 173.9(4) . . . . ?
B1 C11 C12 C2 -6.1(5) . . . . ?
C3 C2 C12 C13 1.6(9) . . . . ?
C1 C2 C12 C13 176.2(5) . . . . ?
C3 C2 C12 C11 -174.2(5) . . . . ?
C1 C2 C12 C11 0.5(6) . . . . ?
C11 C12 C13 C14 2.0(7) . . . . ?
C2 C12 C13 C14 -173.3(5) . . . . ?
C12 C13 C14 C15 1.3(8) . . . . ?
C13 C14 C15 C16 -4.2(8) . . . . ?
C13 C14 C15 C17 178.3(5) . . . . ?
C12 C11 C16 C15 -0.9(7) . . . . ?
B1 C11 C16 C15 179.2(5) . . . . ?
C14 C15 C16 C11 4.0(7) . . . . ?
C17 C15 C16 C11 -178.6(5) . . . . ?
C14 C15 C17 C18' -129(2) . . . . ?
C16 C15 C17 C18' 53(2) . . . . ?
C14 C15 C17 C20 66.3(8) . . . . ?
C16 C15 C17 C20 -111.0(8) . . . . ?
C14 C15 C17 C19 -168.1(7) . . . . ?
C16 C15 C17 C19 14.5(8) . . . . ?
C14 C15 C17 C18 -53.8(7) . . . . ?
C16 C15 C17 C18 128.9(6) . . . . ?
C14 C15 C17 C19' 107(2) . . . . ?
C16 C15 C17 C19' -71(2) . . . . ?
C14 C15 C17 C20' 1.0(17) . . . . ?
C16 C15 C17 C20' -176.3(16) . . . . ?
C42 B2 C21 C26 -41.8(8) . . . . ?
F1 B2 C21 C26 69.1(6) . . . . ?
C31 B2 C21 C26 -179.0(5) . . . . ?
C42 B2 C21 C22 139.9(5) . . . . ?
F1 B2 C21 C22 -109.2(4) . . . . ?
C31 B2 C21 C22 2.7(5) . . . . ?
C26 C21 C22 C23 1.0(7) . . . . ?
B2 C21 C22 C23 179.6(4) . . . . ?
C26 C21 C22 C32 179.2(4) . . . . ?
B2 C21 C22 C32 -2.2(5) . . . . ?
C21 C22 C23 C24 -1.1(8) . . . . ?
C32 C22 C23 C24 -178.9(5) . . . . ?
C22 C23 C24 C25 -0.2(9) . . . . ?
C23 C24 C25 C26 1.5(9) . . . . ?
C23 C24 C25 C27 -178.6(5) . . . . ?
C22 C21 C26 C25 0.4(7) . . . . ?
B2 C21 C26 C25 -177.8(5) . . . . ?
C24 C25 C26 C21 -1.6(8) . . . . ?
C27 C25 C26 C21 178.5(5) . . . . ?
C24 C25 C27 C28 -52.1(8) . . . . ?
C26 C25 C27 C28 127.8(6) . . . . ?
C24 C25 C27 C30 -179.0(7) . . . . ?
C26 C25 C27 C30 0.9(9) . . . . ?
C24 C25 C27 C29 67.0(7) . . . . ?
C26 C25 C27 C29 -113.1(6) . . . . ?
C42 B2 C31 C32 -141.0(4) . . . . ?
C21 B2 C31 C32 -2.3(5) . . . . ?
F1 B2 C31 C32 108.5(4) . . . . ?
C42 B2 C31 C36 40.2(7) . . . . ?
C21 B2 C31 C36 178.8(5) . . . . ?
F1 B2 C31 C36 -70.4(6) . . . . ?
C36 C31 C32 C33 0.7(7) . . . . ?
B2 C31 C32 C33 -178.4(4) . . . . ?
C36 C31 C32 C22 -179.8(4) . . . . ?
B2 C31 C32 C22 1.2(5) . . . . ?
C23 C22 C32 C31 178.7(5) . . . . ?
C21 C22 C32 C31 0.7(6) . . . . ?
C23 C22 C32 C33 -1.8(9) . . . . ?
C21 C22 C32 C33 -179.8(5) . . . . ?
C31 C32 C33 C34 -0.2(8) . . . . ?
C22 C32 C33 C34 -179.7(5) . . . . ?
C32 C33 C34 C35 -1.0(9) . . . . ?
C33 C34 C35 C36 1.7(8) . . . . ?
C33 C34 C35 C37 178.8(5) . . . . ?
C32 C31 C36 C35 0.1(7) . . . . ?
B2 C31 C36 C35 178.9(5) . . . . ?
C34 C35 C36 C31 -1.2(7) . . . . ?
C37 C35 C36 C31 -178.3(5) . . . . ?
C34 C35 C37 C38 154.6(6) . . . . ?
C36 C35 C37 C38 -28.4(7) . . . . ?
C34 C35 C37 C40 -81.0(8) . . . . ?
C36 C35 C37 C40 95.9(7) . . . . ?
C34 C35 C37 C39 35.8(8) . . . . ?
C36 C35 C37 C39 -147.3(6) . . . . ?
C1 B1 C41 C46 64.8(7) . . . . ?
C11 B1 C41 C46 -67.2(6) . . . . ?
F1 B1 C41 C46 179.5(4) . . . . ?
C1 B1 C41 C42 -113.8(5) . . . . ?
C11 B1 C41 C42 114.1(5) . . . . ?
F1 B1 C41 C42 0.8(5) . . . . ?
C46 C41 C42 C43 1.3(6) . . . . ?
B1 C41 C42 C43 -179.9(4) . . . . ?
C46 C41 C42 B2 -179.7(4) . . . . ?
B1 C41 C42 B2 -0.9(5) . . . . ?
C21 B2 C42 C43 -65.6(6) . . . . ?
F1 B2 C42 C43 179.3(4) . . . . ?
C31 B2 C42 C43 63.6(6) . . . . ?
C21 B2 C42 C41 115.6(5) . . . . ?
F1 B2 C42 C41 0.5(5) . . . . ?
C31 B2 C42 C41 -115.3(5) . . . . ?
C41 C42 C43 F43 178.8(4) . . . . ?
B2 C42 C43 F43 -0.1(7) . . . . ?
C41 C42 C43 C44 -0.9(6) . . . . ?
B2 C42 C43 C44 -179.7(4) . . . . ?
F43 C43 C44 F44 0.7(6) . . . . ?
C42 C43 C44 F44 -179.7(4) . . . . ?
F43 C43 C44 C45 179.5(4) . . . . ?
C42 C43 C44 C45 -0.8(7) . . . . ?
F44 C44 C45 F45 -1.8(7) . . . . ?
C43 C44 C45 F45 179.4(4) . . . . ?
F44 C44 C45 C46 -179.1(4) . . . . ?
C43 C44 C45 C46 2.1(7) . . . . ?
F45 C45 C46 F46 1.2(6) . . . . ?
C44 C45 C46 F46 178.5(4) . . . . ?
F45 C45 C46 C41 -178.9(4) . . . . ?
C44 C45 C46 C41 -1.7(7) . . . . ?
C42 C41 C46 F46 179.8(4) . . . . ?
B1 C41 C46 F46 1.2(7) . . . . ?
C42 C41 C46 C45 -0.1(7) . . . . ?
B1 C41 C46 C45 -178.7(4) . . . . ?
C55 O51 C52 C53 -37(2) . . . . ?
Na1 O51 C52 C53 174.9(11) . . . . ?
O51 C52 C53 C54 19(2) . . . . ?
C52 C53 C54 C55 8(3) . . . . ?
C52 O51 C55 C54 41(3) . . . . ?
Na1 O51 C55 C54 -162.4(15) . . . . ?
C53 C54 C55 O51 -32(3) . . . . ?
C55' O51' C52' C53 12(4) . . . . ?
Na1 O51' C52' C53 -124(2) . . . . ?
C54' C53 C52' O51' -29(4) . . . . ?
C52' C53 C54' C55' 37(3) . . . . ?
C53 C54' C55' O51' -28(2) . . . . ?
C52' O51' C55' C54' 9(3) . . . . ?
Na1 O51' C55' C54' 161.0(14) . . . . ?
C65 O61 C62 C63 17.9(11) . . . . ?
Na1 O61 C62 C63 -152.1(8) . . . . ?
O61 C62 C63 C64 -14.4(15) . . . . ?
C62 C63 C64 C65 5.1(17) . . . . ?
C62 O61 C65 C64 -16.1(13) . . . . ?
Na1 O61 C65 C64 154.9(8) . . . . ?
C63 C64 C65 O61 6.5(16) . . . . ?
C75 O71 C72 C73 8.9(9) . . . . ?
Na1 O71 C72 C73 -137.5(5) . . . . ?
O71 C72 C73 C74 11.4(9) . . . . ?
C72 C73 C74 C75 -26.6(8) . . . . ?
C72 O71 C75 C74 -24.9(8) . . . . ?
Na1 O71 C75 C74 122.4(5) . . . . ?
C73 C74 C75 O71 32.0(8) . . . . ?
C81 O81 C82 C83 -174.9(6) . . . . ?
Na1 O81 C82 C83 35.7(7) . . . . ?
O81 C82 C83 O82 -54.3(8) . . . . ?
O81 C82 C83 Na1 -23.6(5) . . . . ?
C84 O82 C83 C82 -174.1(7) . . . . ?
Na1 O82 C83 C82 45.5(7) . . . . ?
C84 O82 C83 Na1 140.4(7) . . . . ?
C95 O91 C92 C93 16(2) . . . . ?
O91 C92 C93 C94 -22(2) . . . . ?
C92 C93 C94 C95 20.9(18) . . . . ?
C92 O91 C95 C94 -1.7(18) . . . . ?
C93 C94 C95 O91 -12.7(16) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.000 -0.000 0.500 185 17 ' '
