#------------------------------------------------------------------------------
#$Date: 2021-12-10 00:57:45 +0200 (Fri, 10 Dec 2021) $
#$Revision: 271313 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/93/7129373.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_7129373
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         'C26 H28 B F2, C16 H36 Na O6'
_chemical_formula_sum            'C42 H64 B F2 Na O6'
_chemical_formula_weight         736.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_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                99.757(4)
_cell_angle_beta                 95.418(4)
_cell_angle_gamma                111.364(4)
_cell_formula_units_Z            2
_cell_length_a                   10.8845(5)
_cell_length_b                   11.5297(6)
_cell_length_c                   19.0040(10)
_cell_measurement_reflns_used    26770
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.14
_cell_measurement_theta_min      3.18
_cell_volume                     2157.0(2)
_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_publication_material  SHELXL
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.982
_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  0.0306
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26770
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.704
_diffrn_reflns_theta_min         3.311
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_description       block
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     566
_refine_ls_number_reflns         8073
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0661
_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)+(0.0521P)²+1.9713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1665
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6477
_reflns_number_total             8073
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06225e2.cif
_cod_data_source_block           wa3183
_cod_database_code               7129373
_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_min   0.977
_shelx_estimated_absorpt_t_max   0.978
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 0.0232(2) 0.7254(2) 0.71947(14) 0.0290(5) Uani 1 1 d . . . . .
H1 H -0.040(3) 0.616(3) 0.7093(14) 0.045(7) Uiso 1 1 d . . . . .
F1 F -0.1464(2) 1.07496(18) 0.78061(10) 0.0684(5) Uani 1 1 d . . . . .
F2 F -0.34184(14) 0.77125(16) 0.56203(8) 0.0508(4) Uani 1 1 d . . . . .
C1 C 0.1378(2) 0.75624(19) 0.66799(12) 0.0264(4) Uani 1 1 d . . . . .
C2 C 0.2660(2) 0.8142(2) 0.71120(12) 0.0269(4) Uani 1 1 d . . . . .
C3 C 0.3805(2) 0.8476(2) 0.67992(12) 0.0311(5) Uani 1 1 d . . . . .
H3 H 0.466331 0.887393 0.709613 0.037 Uiso 1 1 calc R U . . .
C4 C 0.3690(2) 0.8227(2) 0.60502(12) 0.0314(5) Uani 1 1 d . . . . .
H4 H 0.447846 0.845509 0.583894 0.038 Uiso 1 1 calc R U . . .
C5 C 0.2440(2) 0.7648(2) 0.56002(12) 0.0287(5) Uani 1 1 d . . . . .
C6 C 0.1304(2) 0.7333(2) 0.59296(12) 0.0286(5) Uani 1 1 d . . . . .
H6 H 0.044655 0.694874 0.563094 0.034 Uiso 1 1 calc R U . . .
C7 C 0.2350(2) 0.7330(2) 0.47706(12) 0.0363(5) Uani 1 1 d . . . . .
C8 C 0.0940(4) 0.6885(6) 0.4359(2) 0.0624(15) Uani 0.724(6) 1 d . U P A 1
H8A H 0.057826 0.753916 0.449404 0.094 Uiso 0.724(6) 1 calc R U P A 1
H8B H 0.095612 0.673991 0.383689 0.094 Uiso 0.724(6) 1 calc R U P A 1
H8C H 0.037482 0.608805 0.447837 0.094 Uiso 0.724(6) 1 calc R U P A 1
C9 C 0.2906(5) 0.6311(5) 0.4558(2) 0.0598(14) Uani 0.724(6) 1 d . U P A 1
H9A H 0.381829 0.659537 0.482331 0.090 Uiso 0.724(6) 1 calc R U P A 1
H9B H 0.233793 0.551495 0.467747 0.090 Uiso 0.724(6) 1 calc R U P A 1
H9C H 0.291923 0.616681 0.403599 0.090 Uiso 0.724(6) 1 calc R U P A 1
C10 C 0.3223(5) 0.8544(5) 0.4524(2) 0.0617(14) Uani 0.724(6) 1 d . U P A 1
H10A H 0.414538 0.885872 0.478096 0.093 Uiso 0.724(6) 1 calc R U P A 1
H10B H 0.321096 0.833245 0.400088 0.093 Uiso 0.724(6) 1 calc R U P A 1
H10C H 0.286224 0.920625 0.463409 0.093 Uiso 0.724(6) 1 calc R U P A 1
C8' C 0.1492(14) 0.7924(14) 0.4427(6) 0.055(3) Uani 0.276(6) 1 d . U P A 2
H8'1 H 0.062966 0.766319 0.459640 0.083 Uiso 0.276(6) 1 calc R U P A 2
H8'2 H 0.194565 0.885585 0.456135 0.083 Uiso 0.276(6) 1 calc R U P A 2
H8'3 H 0.134338 0.763839 0.389853 0.083 Uiso 0.276(6) 1 calc R U P A 2
C9' C 0.1608(15) 0.5819(11) 0.4530(6) 0.064(4) Uani 0.276(6) 1 d . U P A 2
H9'1 H 0.073006 0.555341 0.468234 0.096 Uiso 0.276(6) 1 calc R U P A 2
H9'2 H 0.149063 0.555586 0.400154 0.096 Uiso 0.276(6) 1 calc R U P A 2
H9'3 H 0.214624 0.541859 0.475696 0.096 Uiso 0.276(6) 1 calc R U P A 2
C10' C 0.3657(12) 0.7692(15) 0.4534(6) 0.069(4) Uani 0.276(6) 1 d . U P A 2
H10D H 0.418809 0.729049 0.476691 0.103 Uiso 0.276(6) 1 calc R U P A 2
H10E H 0.352744 0.740455 0.400625 0.103 Uiso 0.276(6) 1 calc R U P A 2
H10F H 0.412971 0.862201 0.466907 0.103 Uiso 0.276(6) 1 calc R U P A 2
C11 C 0.1212(2) 0.7775(2) 0.79800(12) 0.0290(5) Uani 1 1 d . . . . .
C12 C 0.2563(2) 0.8259(2) 0.78863(12) 0.0278(5) Uani 1 1 d . . . . .
C13 C 0.3593(2) 0.8712(2) 0.84781(13) 0.0350(5) Uani 1 1 d . . . . .
H13 H 0.449823 0.904826 0.840753 0.042 Uiso 1 1 calc R U . . .
C14 C 0.3307(2) 0.8675(3) 0.91678(13) 0.0406(6) Uani 1 1 d . . . . .
H14 H 0.402011 0.898057 0.956757 0.049 Uiso 1 1 calc R U . . .
C15 C 0.1988(2) 0.8195(3) 0.92882(13) 0.0393(6) Uani 1 1 d . . . . .
C16 C 0.0967(2) 0.7761(2) 0.86838(13) 0.0364(5) Uani 1 1 d . . . . .
H16 H 0.006376 0.744260 0.875873 0.044 Uiso 1 1 calc R U . . .
C17 C 0.1659(3) 0.8113(3) 1.00511(15) 0.0542(7) Uani 1 1 d . . . . .
C18 C 0.2879(5) 0.8856(8) 1.0644(3) 0.080(2) Uani 0.778(11) 1 d . U P B 1
H18A H 0.325043 0.975228 1.060860 0.121 Uiso 0.778(11) 1 calc R U P B 1
H18B H 0.261334 0.880022 1.111925 0.121 Uiso 0.778(11) 1 calc R U P B 1
H18C H 0.355813 0.849173 1.058375 0.121 Uiso 0.778(11) 1 calc R U P B 1
C19 C 0.1074(11) 0.6738(6) 1.0093(3) 0.118(3) Uani 0.778(11) 1 d . U P B 1
H19A H 0.029202 0.627503 0.970960 0.177 Uiso 0.778(11) 1 calc R U P B 1
H19B H 0.174499 0.636557 1.003118 0.177 Uiso 0.778(11) 1 calc R U P B 1
H19C H 0.080021 0.667406 1.056668 0.177 Uiso 0.778(11) 1 calc R U P B 1
C20 C 0.0639(6) 0.8723(9) 1.0205(2) 0.085(2) Uani 0.778(11) 1 d . U P B 1
H20A H 0.102068 0.962290 1.017776 0.127 Uiso 0.778(11) 1 calc R U P B 1
H20B H -0.018071 0.827240 0.984492 0.127 Uiso 0.778(11) 1 calc R U P B 1
H20C H 0.042663 0.866124 1.069078 0.127 Uiso 0.778(11) 1 calc R U P B 1
C18' C 0.240(3) 0.931(3) 1.0582(12) 0.100(9) Uani 0.222(11) 1 d . U P B 2
H18D H 0.335177 0.960738 1.054880 0.150 Uiso 0.222(11) 1 calc R U P B 2
H18E H 0.205921 0.995998 1.048267 0.150 Uiso 0.222(11) 1 calc R U P B 2
H18F H 0.227664 0.917938 1.107072 0.150 Uiso 0.222(11) 1 calc R U P B 2
C19' C 0.216(3) 0.706(3) 1.0302(15) 0.121(9) Uani 0.222(11) 1 d . U P B 2
H19D H 0.169223 0.623306 0.996053 0.182 Uiso 0.222(11) 1 calc R U P B 2
H19E H 0.312802 0.733063 1.030829 0.182 Uiso 0.222(11) 1 calc R U P B 2
H19F H 0.196820 0.697286 1.078818 0.182 Uiso 0.222(11) 1 calc R U P B 2
C20' C 0.0177(19) 0.762(3) 1.0082(9) 0.075(6) Uani 0.222(11) 1 d . U P B 2
H20D H -0.028834 0.681849 0.972156 0.112 Uiso 0.222(11) 1 calc R U P B 2
H20E H 0.003823 0.747261 1.056671 0.112 Uiso 0.222(11) 1 calc R U P B 2
H20F H -0.017921 0.825320 0.997865 0.112 Uiso 0.222(11) 1 calc R U P B 2
C21 C -0.07896(19) 0.7956(2) 0.70516(11) 0.0273(5) Uani 1 1 d . . . . .
C22 C -0.0751(2) 0.9046(2) 0.75259(12) 0.0338(5) Uani 1 1 d . . . . .
H22 H -0.015569 0.936616 0.797624 0.041 Uiso 1 1 calc R U . . .
C23 C -0.1571(3) 0.9653(2) 0.73422(14) 0.0414(6) Uani 1 1 d . . . . .
C24 C -0.2482(2) 0.9245(3) 0.67127(14) 0.0412(6) Uani 1 1 d . . . . .
H24 H -0.304226 0.967828 0.659962 0.049 Uiso 1 1 calc R U . . .
C25 C -0.2526(2) 0.8163(2) 0.62568(13) 0.0356(5) Uani 1 1 d . . . . .
C26 C -0.1727(2) 0.7518(2) 0.64084(12) 0.0306(5) Uani 1 1 d . . . . .
H26 H -0.180975 0.676904 0.607487 0.037 Uiso 1 1 calc R U . . .
Na1 Na 0.40653(9) 0.37499(9) 0.75598(5) 0.0369(2) Uani 1 1 d . . . . .
O31 O 0.5865(2) 0.57442(19) 0.81969(12) 0.0599(6) Uani 1 1 d . . . . .
O32 O 0.6167(2) 0.3541(2) 0.75175(12) 0.0626(6) Uani 1 1 d . . . . .
C31 C 0.5677(5) 0.6899(3) 0.8198(2) 0.0957(15) Uani 1 1 d . . . . .
H31A H 0.484770 0.684368 0.837799 0.144 Uiso 1 1 calc R U . . .
H31B H 0.643547 0.761179 0.851256 0.144 Uiso 1 1 calc R U . . .
H31C H 0.561843 0.703905 0.770344 0.144 Uiso 1 1 calc R U . . .
C32 C 0.7053(3) 0.5781(4) 0.7940(2) 0.0834(12) Uani 1 1 d . . . . .
H32A H 0.782849 0.652038 0.823724 0.100 Uiso 1 1 calc R U . . .
H32B H 0.699608 0.587985 0.743229 0.100 Uiso 1 1 calc R U . . .
C33 C 0.7236(3) 0.4590(5) 0.7983(2) 0.0851(13) Uani 1 1 d . . . . .
H33A H 0.809887 0.463534 0.783721 0.102 Uiso 1 1 calc R U . . .
H33B H 0.725556 0.447467 0.848772 0.102 Uiso 1 1 calc R U . . .
C34 C 0.6251(5) 0.2347(5) 0.7531(2) 0.0910(14) Uani 1 1 d . . . . .
H34A H 0.548838 0.166614 0.719982 0.136 Uiso 1 1 calc R U . . .
H34B H 0.708663 0.234782 0.737813 0.136 Uiso 1 1 calc R U . . .
H34C H 0.623643 0.220093 0.802375 0.136 Uiso 1 1 calc R U . . .
O41 O 0.2070(3) 0.4167(3) 0.75957(16) 0.0848(8) Uani 1 1 d . . . . .
O42 O 0.3837(2) 0.4849(2) 0.66479(11) 0.0570(5) Uani 1 1 d . . . . .
C41 C 0.1371(6) 0.4215(6) 0.8183(3) 0.143(3) Uani 1 1 d . . . . .
H41A H 0.146532 0.361793 0.847358 0.215 Uiso 1 1 calc R U . . .
H41B H 0.174230 0.508313 0.848447 0.215 Uiso 1 1 calc R U . . .
H41C H 0.042165 0.397861 0.799705 0.215 Uiso 1 1 calc R U . . .
C42 C 0.1979(4) 0.4981(4) 0.7167(2) 0.0742(10) Uani 1 1 d . . . . .
H42A H 0.242501 0.586731 0.745657 0.089 Uiso 1 1 calc R U . . .
H42B H 0.102172 0.481727 0.702519 0.089 Uiso 1 1 calc R U . . .
C43 C 0.2565(3) 0.4882(3) 0.65126(17) 0.0539(7) Uani 1 1 d . . . . .
H43A H 0.196760 0.409624 0.615714 0.065 Uiso 1 1 calc R U . . .
H43B H 0.263209 0.562013 0.629539 0.065 Uiso 1 1 calc R U . . .
C44 C 0.4516(3) 0.4982(3) 0.60551(17) 0.0639(8) Uani 1 1 d . . . . .
H44A H 0.539641 0.495230 0.618222 0.096 Uiso 1 1 calc R U . . .
H44B H 0.399566 0.428542 0.563900 0.096 Uiso 1 1 calc R U . . .
H44C H 0.463095 0.580204 0.593054 0.096 Uiso 1 1 calc R U . . .
O51 O 0.30197(19) 0.17909(17) 0.67710(11) 0.0539(5) Uani 1 1 d D . . . .
C52 C 0.3135(3) 0.1404(3) 0.60339(17) 0.0570(8) Uani 1 1 d D . . . .
H52A H 0.338435 0.065280 0.596943 0.068 Uiso 1 1 calc R U . . .
H52B H 0.382319 0.210563 0.588062 0.068 Uiso 1 1 calc R U . . .
C53 C 0.1777(3) 0.1074(4) 0.56013(19) 0.0666(9) Uani 1 1 d D . . . .
H53A H 0.160157 0.041285 0.515544 0.080 Uiso 1 1 calc R U . . .
H53B H 0.169058 0.183754 0.546749 0.080 Uiso 1 1 calc R U . . .
C54 C 0.0847(3) 0.0578(4) 0.6115(2) 0.0694(9) Uani 1 1 d D . . . .
H54A H 0.038479 -0.036280 0.596772 0.083 Uiso 1 1 calc R U . . .
H54B H 0.016567 0.095811 0.612468 0.083 Uiso 1 1 calc R U . . .
C55 C 0.1720(3) 0.0963(3) 0.68505(17) 0.0552(7) Uani 1 1 d D . . . .
H55A H 0.135778 0.141141 0.721460 0.066 Uiso 1 1 calc R U . . .
H55B H 0.176093 0.020091 0.700905 0.066 Uiso 1 1 calc R U . . .
O61 O 0.3766(3) 0.2922(2) 0.86003(12) 0.0775(7) Uani 1 1 d D . . . .
C62 C 0.4146(8) 0.3786(5) 0.9279(3) 0.075(2) Uani 0.642(10) 1 d D U P C 1
H62A H 0.395915 0.455518 0.924595 0.090 Uiso 0.642(10) 1 calc R U P C 1
H62B H 0.510909 0.404876 0.946724 0.090 Uiso 0.642(10) 1 calc R U P C 1
C63 C 0.3293(10) 0.3032(8) 0.9747(4) 0.106(3) Uani 0.642(10) 1 d D U P C 1
H63A H 0.378390 0.324850 1.024751 0.127 Uiso 0.642(10) 1 calc R U P C 1
H63B H 0.246254 0.319526 0.975962 0.127 Uiso 0.642(10) 1 calc R U P C 1
C64 C 0.300(3) 0.1745(14) 0.9412(9) 0.243(11) Uani 0.642(10) 1 d D U P C 1
H64A H 0.202679 0.124173 0.935415 0.292 Uiso 0.642(10) 1 calc R U P C 1
H64B H 0.347400 0.137689 0.972239 0.292 Uiso 0.642(10) 1 calc R U P C 1
C65 C 0.3427(11) 0.1673(6) 0.8692(4) 0.089(2) Uani 0.642(10) 1 d D U P C 1
H65A H 0.420627 0.142381 0.869185 0.107 Uiso 0.642(10) 1 calc R U P C 1
H65B H 0.268770 0.105963 0.830737 0.107 Uiso 0.642(10) 1 calc R U P C 1
C62' C 0.4794(18) 0.334(3) 0.9203(10) 0.181(10) Uani 0.358(10) 1 d D U P C 2
H62C H 0.516126 0.428474 0.934269 0.217 Uiso 0.358(10) 1 calc R U P C 2
H62D H 0.552569 0.307632 0.906980 0.217 Uiso 0.358(10) 1 calc R U P C 2
C63' C 0.4313(17) 0.2817(17) 0.9822(7) 0.129(6) Uani 0.358(10) 1 d D U P C 2
H63C H 0.495088 0.251322 1.005971 0.155 Uiso 0.358(10) 1 calc R U P C 2
H63D H 0.416473 0.345805 1.018355 0.155 Uiso 0.358(10) 1 calc R U P C 2
C64' C 0.3105(16) 0.1801(10) 0.9496(6) 0.081(4) Uani 0.358(10) 1 d D U P C 2
H64C H 0.239112 0.186350 0.976765 0.097 Uiso 0.358(10) 1 calc R U P C 2
H64D H 0.319663 0.098798 0.952965 0.097 Uiso 0.358(10) 1 calc R U P C 2
C65' C 0.2701(14) 0.1774(12) 0.8733(7) 0.090(4) Uani 0.358(10) 1 d D U P C 2
H65C H 0.181297 0.182828 0.865148 0.108 Uiso 0.358(10) 1 calc R U P C 2
H65D H 0.266646 0.098584 0.841313 0.108 Uiso 0.358(10) 1 calc R U P C 2
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'
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
_geom_angle_publ_flag
C21 B1 C11 116.23(19) . . ?
C21 B1 C1 111.62(18) . . ?
C11 B1 C1 98.54(16) . . ?
C21 B1 H1 107.7(13) . . ?
C11 B1 H1 111.2(13) . . ?
C1 B1 H1 111.5(13) . . ?
C6 C1 C2 117.72(19) . . ?
C6 C1 B1 132.34(19) . . ?
C2 C1 B1 109.92(18) . . ?
C3 C2 C1 120.9(2) . . ?
C3 C2 C12 128.21(19) . . ?
C1 C2 C12 110.81(18) . . ?
C2 C3 C4 119.7(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 121.4(2) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 117.7(2) . . ?
C6 C5 C7 122.2(2) . . ?
C4 C5 C7 120.04(19) . . ?
C1 C6 C5 122.5(2) . . ?
C1 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C10' C7 C8' 111.6(8) . . ?
C8 C7 C9 109.2(3) . . ?
C10' C7 C5 113.8(5) . . ?
C8' C7 C5 109.3(4) . . ?
C8 C7 C5 113.4(2) . . ?
C9 C7 C5 109.8(2) . . ?
C8 C7 C10 107.3(3) . . ?
C9 C7 C10 107.6(3) . . ?
C5 C7 C10 109.3(2) . . ?
C10' C7 C9' 107.9(8) . . ?
C8' C7 C9' 108.5(8) . . ?
C5 C7 C9' 105.4(4) . . ?
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 . . ?
C7 C8' H8'1 109.5 . . ?
C7 C8' H8'2 109.5 . . ?
H8'1 C8' H8'2 109.5 . . ?
C7 C8' H8'3 109.5 . . ?
H8'1 C8' H8'3 109.5 . . ?
H8'2 C8' H8'3 109.5 . . ?
C7 C9' H9'1 109.5 . . ?
C7 C9' H9'2 109.5 . . ?
H9'1 C9' H9'2 109.5 . . ?
C7 C9' H9'3 109.5 . . ?
H9'1 C9' H9'3 109.5 . . ?
H9'2 C9' H9'3 109.5 . . ?
C7 C10' H10D 109.5 . . ?
C7 C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C7 C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C16 C11 C12 117.1(2) . . ?
C16 C11 B1 132.8(2) . . ?
C12 C11 B1 110.02(18) . . ?
C13 C12 C11 120.8(2) . . ?
C13 C12 C2 128.4(2) . . ?
C11 C12 C2 110.70(18) . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 121.1(2) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C14 C15 C16 117.6(2) . . ?
C14 C15 C17 121.5(2) . . ?
C16 C15 C17 120.9(2) . . ?
C11 C16 C15 123.1(2) . . ?
C11 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
C18' C17 C20' 111.4(14) . . ?
C19 C17 C18 110.5(5) . . ?
C18' C17 C15 112.3(9) . . ?
C19 C17 C15 108.9(3) . . ?
C20' C17 C15 114.1(6) . . ?
C18 C17 C15 112.5(3) . . ?
C19 C17 C20 109.4(5) . . ?
C18 C17 C20 105.6(4) . . ?
C15 C17 C20 109.8(3) . . ?
C18' C17 C19' 106.5(17) . . ?
C20' C17 C19' 105.1(13) . . ?
C15 C17 C19' 106.7(10) . . ?
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 . . ?
C22 C21 C26 116.4(2) . . ?
C22 C21 B1 123.37(19) . . ?
C26 C21 B1 120.12(19) . . ?
C23 C22 C21 120.3(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 F1 117.4(2) . . ?
C24 C23 C22 124.0(2) . . ?
F1 C23 C22 118.6(2) . . ?
C23 C24 C25 115.3(2) . . ?
C23 C24 H24 122.4 . . ?
C25 C24 H24 122.4 . . ?
F2 C25 C26 118.8(2) . . ?
F2 C25 C24 117.7(2) . . ?
C26 C25 C24 123.5(2) . . ?
C25 C26 C21 120.6(2) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
O51 Na1 O61 94.48(9) . . ?
O51 Na1 O42 92.37(8) . . ?
O61 Na1 O42 160.72(10) . . ?
O51 Na1 O32 89.32(8) . . ?
O61 Na1 O32 92.77(9) . . ?
O42 Na1 O32 105.34(8) . . ?
O51 Na1 O41 94.75(10) . . ?
O61 Na1 O41 90.59(10) . . ?
O42 Na1 O41 70.87(8) . . ?
O32 Na1 O41 174.51(10) . . ?
O51 Na1 O31 158.68(9) . . ?
O61 Na1 O31 93.92(9) . . ?
O42 Na1 O31 86.03(8) . . ?
O32 Na1 O31 70.72(9) . . ?
O41 Na1 O31 104.73(10) . . ?
C32 O31 C31 111.4(3) . . ?
C32 O31 Na1 107.8(2) . . ?
C31 O31 Na1 118.2(2) . . ?
C34 O32 C33 113.5(3) . . ?
C34 O32 Na1 119.5(2) . . ?
C33 O32 Na1 111.8(2) . . ?
O31 C31 H31A 109.5 . . ?
O31 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O31 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O31 C32 C33 109.3(3) . . ?
O31 C32 H32A 109.8 . . ?
C33 C32 H32A 109.8 . . ?
O31 C32 H32B 109.8 . . ?
C33 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
O32 C33 C32 109.6(3) . . ?
O32 C33 H33A 109.8 . . ?
C32 C33 H33A 109.8 . . ?
O32 C33 H33B 109.8 . . ?
C32 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
O32 C34 H34A 109.5 . . ?
O32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C42 O41 C41 112.4(3) . . ?
C42 O41 Na1 112.69(19) . . ?
C41 O41 Na1 127.8(3) . . ?
C43 O42 C44 113.3(2) . . ?
C43 O42 Na1 113.45(17) . . ?
C44 O42 Na1 127.50(18) . . ?
O41 C41 H41A 109.5 . . ?
O41 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O41 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O41 C42 C43 114.9(3) . . ?
O41 C42 H42A 108.5 . . ?
C43 C42 H42A 108.5 . . ?
O41 C42 H42B 108.5 . . ?
C43 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
O42 C43 C42 112.4(3) . . ?
O42 C43 H43A 109.1 . . ?
C42 C43 H43A 109.1 . . ?
O42 C43 H43B 109.1 . . ?
C42 C43 H43B 109.1 . . ?
H43A C43 H43B 107.8 . . ?
O42 C44 H44A 109.5 . . ?
O42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C52 O51 C55 105.7(2) . . ?
C52 O51 Na1 129.71(17) . . ?
C55 O51 Na1 119.33(17) . . ?
O51 C52 C53 105.5(2) . . ?
O51 C52 H52A 110.6 . . ?
C53 C52 H52A 110.6 . . ?
O51 C52 H52B 110.6 . . ?
C53 C52 H52B 110.6 . . ?
H52A C52 H52B 108.8 . . ?
C52 C53 C54 102.9(3) . . ?
C52 C53 H53A 111.2 . . ?
C54 C53 H53A 111.2 . . ?
C52 C53 H53B 111.2 . . ?
C54 C53 H53B 111.2 . . ?
H53A C53 H53B 109.1 . . ?
C53 C54 C55 105.8(3) . . ?
C53 C54 H54A 110.6 . . ?
C55 C54 H54A 110.6 . . ?
C53 C54 H54B 110.6 . . ?
C55 C54 H54B 110.6 . . ?
H54A C54 H54B 108.7 . . ?
O51 C55 C54 106.4(2) . . ?
O51 C55 H55A 110.4 . . ?
C54 C55 H55A 110.4 . . ?
O51 C55 H55B 110.4 . . ?
C54 C55 H55B 110.4 . . ?
H55A C55 H55B 108.6 . . ?
C65 O61 C62 110.5(4) . . ?
C62' O61 C65' 105.9(8) . . ?
C65 O61 Na1 130.6(3) . . ?
C62' O61 Na1 121.9(7) . . ?
C62 O61 Na1 118.3(3) . . ?
C65' O61 Na1 131.2(5) . . ?
O61 C62 C63 103.2(5) . . ?
O61 C62 H62A 111.1 . . ?
C63 C62 H62A 111.1 . . ?
O61 C62 H62B 111.1 . . ?
C63 C62 H62B 111.1 . . ?
H62A C62 H62B 109.1 . . ?
C64 C63 C62 104.2(8) . . ?
C64 C63 H63A 110.9 . . ?
C62 C63 H63A 110.9 . . ?
C64 C63 H63B 110.9 . . ?
C62 C63 H63B 110.9 . . ?
H63A C63 H63B 108.9 . . ?
C63 C64 C65 110.0(10) . . ?
C63 C64 H64A 109.7 . . ?
C65 C64 H64A 109.7 . . ?
C63 C64 H64B 109.7 . . ?
C65 C64 H64B 109.7 . . ?
H64A C64 H64B 108.2 . . ?
O61 C65 C64 102.4(8) . . ?
O61 C65 H65A 111.3 . . ?
C64 C65 H65A 111.3 . . ?
O61 C65 H65B 111.3 . . ?
C64 C65 H65B 111.3 . . ?
H65A C65 H65B 109.2 . . ?
O61 C62' C63' 111.7(11) . . ?
O61 C62' H62C 109.3 . . ?
C63' C62' H62C 109.3 . . ?
O61 C62' H62D 109.3 . . ?
C63' C62' H62D 109.3 . . ?
H62C C62' H62D 107.9 . . ?
C64' C63' C62' 102.3(10) . . ?
C64' C63' H63C 111.3 . . ?
C62' C63' H63C 111.3 . . ?
C64' C63' H63D 111.3 . . ?
C62' C63' H63D 111.3 . . ?
H63C C63' H63D 109.2 . . ?
C63' C64' C65' 113.3(8) . . ?
C63' C64' H64C 108.9 . . ?
C65' C64' H64C 108.9 . . ?
C63' C64' H64D 108.9 . . ?
C65' C64' H64D 108.9 . . ?
H64C C64' H64D 107.7 . . ?
C64' C65' O61 103.5(8) . . ?
C64' C65' H65C 111.1 . . ?
O61 C65' H65C 111.1 . . ?
C64' C65' H65D 111.1 . . ?
O61 C65' H65D 111.1 . . ?
H65C C65' H65D 109.0 . . ?
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 C21 1.625(3) . ?
B1 C11 1.629(3) . ?
B1 C1 1.632(3) . ?
B1 H1 1.17(3) . ?
F1 C23 1.373(3) . ?
F2 C25 1.369(3) . ?
C1 C6 1.394(3) . ?
C1 C2 1.409(3) . ?
C2 C3 1.386(3) . ?
C2 C12 1.472(3) . ?
C3 C4 1.388(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(3) . ?
C5 C7 1.542(3) . ?
C6 H6 0.9500 . ?
C7 C10' 1.467(11) . ?
C7 C8' 1.507(11) . ?
C7 C8 1.515(5) . ?
C7 C9 1.520(4) . ?
C7 C10 1.555(5) . ?
C7 C9' 1.591(11) . ?
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 . ?
C8' H8'1 0.9800 . ?
C8' H8'2 0.9800 . ?
C8' H8'3 0.9800 . ?
C9' H9'1 0.9800 . ?
C9' H9'2 0.9800 . ?
C9' H9'3 0.9800 . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
C11 C16 1.390(3) . ?
C11 C12 1.411(3) . ?
C12 C13 1.390(3) . ?
C13 C14 1.380(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.402(3) . ?
C15 C17 1.536(3) . ?
C16 H16 0.9500 . ?
C17 C18' 1.46(2) . ?
C17 C19 1.497(7) . ?
C17 C20' 1.514(18) . ?
C17 C18 1.525(6) . ?
C17 C20 1.541(6) . ?
C17 C19' 1.62(2) . ?
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 C22 1.401(3) . ?
C21 C26 1.404(3) . ?
C22 C23 1.374(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.371(4) . ?
C24 C25 1.375(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.375(3) . ?
C26 H26 0.9500 . ?
Na1 O51 2.302(2) . ?
Na1 O61 2.337(2) . ?
Na1 O42 2.359(2) . ?
Na1 O32 2.393(2) . ?
Na1 O41 2.394(2) . ?
Na1 O31 2.433(2) . ?
O31 C32 1.413(4) . ?
O31 C31 1.419(4) . ?
O32 C34 1.417(4) . ?
O32 C33 1.420(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.471(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O41 C42 1.366(4) . ?
O41 C41 1.413(5) . ?
O42 C43 1.399(3) . ?
O42 C44 1.405(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.457(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O51 C52 1.428(3) . ?
O51 C55 1.429(3) . ?
C52 C53 1.503(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.504(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.511(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
O61 C65 1.396(6) . ?
O61 C62' 1.405(14) . ?
O61 C62 1.410(5) . ?
O61 C65' 1.486(11) . ?
C62 C63 1.495(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.416(13) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.486(13) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C62' C63' 1.466(14) . ?
C62' H62C 0.9900 . ?
C62' H62D 0.9900 . ?
C63' C64' 1.401(14) . ?
C63' H63C 0.9900 . ?
C63' H63D 0.9900 . ?
C64' C65' 1.468(13) . ?
C64' H64C 0.9900 . ?
C64' H64D 0.9900 . ?
C65' H65C 0.9900 . ?
C65' H65D 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
C21 B1 C1 C6 -60.1(3) . . . . ?
C11 B1 C1 C6 177.1(2) . . . . ?
C21 B1 C1 C2 121.6(2) . . . . ?
C11 B1 C1 C2 -1.2(2) . . . . ?
C6 C1 C2 C3 0.3(3) . . . . ?
B1 C1 C2 C3 178.86(19) . . . . ?
C6 C1 C2 C12 -177.31(18) . . . . ?
B1 C1 C2 C12 1.3(2) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
C12 C2 C3 C4 176.5(2) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C3 C4 C5 C7 -177.3(2) . . . . ?
C2 C1 C6 C5 0.4(3) . . . . ?
B1 C1 C6 C5 -177.8(2) . . . . ?
C4 C5 C6 C1 -0.8(3) . . . . ?
C7 C5 C6 C1 176.9(2) . . . . ?
C6 C5 C7 C10' -177.6(8) . . . . ?
C4 C5 C7 C10' 0.0(8) . . . . ?
C6 C5 C7 C8' 56.8(7) . . . . ?
C4 C5 C7 C8' -125.6(7) . . . . ?
C6 C5 C7 C8 10.8(4) . . . . ?
C4 C5 C7 C8 -171.7(3) . . . . ?
C6 C5 C7 C9 -111.7(3) . . . . ?
C4 C5 C7 C9 65.9(3) . . . . ?
C6 C5 C7 C10 130.5(3) . . . . ?
C4 C5 C7 C10 -52.0(3) . . . . ?
C6 C5 C7 C9' -59.6(6) . . . . ?
C4 C5 C7 C9' 118.0(6) . . . . ?
C21 B1 C11 C16 65.4(3) . . . . ?
C1 B1 C11 C16 -175.3(2) . . . . ?
C21 B1 C11 C12 -118.6(2) . . . . ?
C1 B1 C11 C12 0.7(2) . . . . ?
C16 C11 C12 C13 -0.6(3) . . . . ?
B1 C11 C12 C13 -177.3(2) . . . . ?
C16 C11 C12 C2 176.7(2) . . . . ?
B1 C11 C12 C2 0.0(2) . . . . ?
C3 C2 C12 C13 -1.1(4) . . . . ?
C1 C2 C12 C13 176.2(2) . . . . ?
C3 C2 C12 C11 -178.2(2) . . . . ?
C1 C2 C12 C11 -0.8(3) . . . . ?
C11 C12 C13 C14 1.0(3) . . . . ?
C2 C12 C13 C14 -175.8(2) . . . . ?
C12 C13 C14 C15 -0.5(4) . . . . ?
C13 C14 C15 C16 -0.4(4) . . . . ?
C13 C14 C15 C17 178.2(3) . . . . ?
C12 C11 C16 C15 -0.3(4) . . . . ?
B1 C11 C16 C15 175.5(2) . . . . ?
C14 C15 C16 C11 0.8(4) . . . . ?
C17 C15 C16 C11 -177.8(2) . . . . ?
C14 C15 C17 C18' 49.5(17) . . . . ?
C16 C15 C17 C18' -132.0(17) . . . . ?
C14 C15 C17 C19 -110.6(5) . . . . ?
C16 C15 C17 C19 67.9(6) . . . . ?
C14 C15 C17 C20' 177.5(11) . . . . ?
C16 C15 C17 C20' -4.0(12) . . . . ?
C14 C15 C17 C18 12.3(5) . . . . ?
C16 C15 C17 C18 -169.2(4) . . . . ?
C14 C15 C17 C20 129.7(4) . . . . ?
C16 C15 C17 C20 -51.8(5) . . . . ?
C14 C15 C17 C19' -66.9(14) . . . . ?
C16 C15 C17 C19' 111.6(14) . . . . ?
C11 B1 C21 C22 7.5(3) . . . . ?
C1 B1 C21 C22 -104.5(2) . . . . ?
C11 B1 C21 C26 -176.05(19) . . . . ?
C1 B1 C21 C26 72.0(2) . . . . ?
C26 C21 C22 C23 -2.1(3) . . . . ?
B1 C21 C22 C23 174.5(2) . . . . ?
C21 C22 C23 C24 1.5(4) . . . . ?
C21 C22 C23 F1 -177.2(2) . . . . ?
F1 C23 C24 C25 178.3(2) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C23 C24 C25 F2 180.0(2) . . . . ?
C23 C24 C25 C26 0.1(4) . . . . ?
F2 C25 C26 C21 179.34(19) . . . . ?
C24 C25 C26 C21 -0.8(4) . . . . ?
C22 C21 C26 C25 1.7(3) . . . . ?
B1 C21 C26 C25 -175.0(2) . . . . ?
C31 O31 C32 C33 177.3(3) . . . . ?
Na1 O31 C32 C33 -51.4(3) . . . . ?
C34 O32 C33 C32 -179.2(3) . . . . ?
Na1 O32 C33 C32 -40.3(3) . . . . ?
O31 C32 C33 O32 63.4(4) . . . . ?
C41 O41 C42 C43 -174.1(4) . . . . ?
Na1 O41 C42 C43 32.8(4) . . . . ?
C44 O42 C43 C42 -169.3(3) . . . . ?
Na1 O42 C43 C42 35.3(3) . . . . ?
O41 C42 C43 O42 -46.5(4) . . . . ?
C55 O51 C52 C53 38.3(3) . . . . ?
Na1 O51 C52 C53 -115.4(2) . . . . ?
O51 C52 C53 C54 -31.8(3) . . . . ?
C52 C53 C54 C55 14.0(4) . . . . ?
C52 O51 C55 C54 -28.7(3) . . . . ?
Na1 O51 C55 C54 128.2(2) . . . . ?
C53 C54 C55 O51 8.3(4) . . . . ?
C65 O61 C62 C63 -32.8(8) . . . . ?
Na1 O61 C62 C63 155.2(5) . . . . ?
O61 C62 C63 C64 25.1(15) . . . . ?
C62 C63 C64 C65 -10(2) . . . . ?
C62 O61 C65 C64 26.0(14) . . . . ?
Na1 O61 C65 C64 -163.3(11) . . . . ?
C63 C64 C65 O61 -9(2) . . . . ?
C65' O61 C62' C63' -19(2) . . . . ?
Na1 O61 C62' C63' 172.0(14) . . . . ?
O61 C62' C63' C64' 17(3) . . . . ?
C62' C63' C64' C65' -9(2) . . . . ?
C63' C64' C65' O61 -1.8(18) . . . . ?
C62' O61 C65' C64' 12.1(17) . . . . ?
Na1 O61 C65' C64' -180.0(7) . . . . ?
