#------------------------------------------------------------------------------
#$Date: 2020-02-21 01:43:44 +0200 (Fri, 21 Feb 2020) $
#$Revision: 248326 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/42/4134205.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_4134205
loop_
_publ_author_name
'Music, Arif'
'Baumann, Andreas Nicolas'
'Spie Szlig, Philipp'
'Plantefol, Allan'
'Jagau, Thomas-C'
'Didier, Dorian'
_publ_section_title
;
 Electrochemical Synthesis of Biaryls via Oxidative Intramolecular
 Coupling of Tetra(hetero)arylborates.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b12300
_journal_year                    2020
_chemical_formula_moiety         'C26 H21 B F3 K O, 0.282(H2 O)'
_chemical_formula_sum            'C26 H21.56 B F3 K O1.28'
_chemical_formula_weight         461.42
_chemical_name_common            ARM518
_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
_audit_block_code                K_C26H21BF3_H2O_xv671_knochel
_audit_creation_method           'APEX3 v2018.7-2'
_audit_update_record             30-Oct-19
_cell_angle_alpha                82.5670(10)
_cell_angle_beta                 81.2960(10)
_cell_angle_gamma                88.2120(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8924(4)
_cell_length_b                   10.0377(4)
_cell_length_c                   11.5787(4)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    102.(2)
_cell_measurement_theta_max      27.1090
_cell_measurement_theta_min      2.8868
_cell_volume                     1126.86(7)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2016.5-0, Bruker AXS (2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 924)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      102.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'fixed-chi three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture TXS'
_diffrn_measurement_method       'mix of phi and omega scans'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19826
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         2.887
_diffrn_source                   'rotating anode (TXS)'
_diffrn_source_current           50
_diffrn_source_power             2.5
_diffrn_source_type              'Bruker TXS'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.214
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0605P)²+1.4236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1499
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4217
_reflns_number_total             4955
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b12300_si_003.cif
_cod_data_source_block           xv671
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4134205
_shelx_estimated_absorpt_t_min   0.981
_shelx_estimated_absorpt_t_max   0.992
_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.
;
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
C1 C 0.7441(2) 0.3259(2) 0.0800(2) 0.0267(5) Uani 1 1 d . . . . .
H1 H 0.835876 0.347260 0.084411 0.032 Uiso 1 1 calc R U . . .
C2 C 0.7198(2) 0.3059(2) -0.0265(2) 0.0271(5) Uani 1 1 d . . . . .
H2 H 0.632241 0.272452 -0.031200 0.033 Uiso 1 1 calc R U . . .
C3 C 0.8154(2) 0.3304(2) -0.1379(2) 0.0258(4) Uani 1 1 d . . . . .
C4 C 0.7659(2) 0.3411(2) -0.2448(2) 0.0282(5) Uani 1 1 d . . . . .
H4 H 0.671926 0.324542 -0.245104 0.034 Uiso 1 1 calc R U . . .
C5 C 0.8502(3) 0.3754(3) -0.3511(2) 0.0338(5) Uani 1 1 d . . . . .
H5 H 0.813522 0.383965 -0.423019 0.041 Uiso 1 1 calc R U . . .
C6 C 0.9882(3) 0.3970(3) -0.3520(2) 0.0349(5) Uani 1 1 d . . . . .
H6 H 1.046421 0.420367 -0.424473 0.042 Uiso 1 1 calc R U . . .
C7 C 1.0406(2) 0.3843(3) -0.2470(2) 0.0329(5) Uani 1 1 d . . . . .
H7 H 1.120919 0.441535 -0.244886 0.039 Uiso 1 1 calc R U . . .
C8 C 0.9561(2) 0.3516(2) -0.1412(2) 0.0298(5) Uani 1 1 d . . . . .
H8 H 0.993381 0.343290 -0.069613 0.036 Uiso 1 1 calc R U . . .
C9 C 0.7119(2) 0.2335(2) 0.31003(19) 0.0233(4) Uani 1 1 d . . . . .
C10 C 0.8503(2) 0.2518(2) 0.3175(2) 0.0266(5) Uani 1 1 d . . . . .
H10 H 0.902998 0.319237 0.257691 0.032 Uiso 1 1 calc R U . . .
C11 C 0.9124(2) 0.1939(2) 0.4123(2) 0.0307(5) Uani 1 1 d . . . . .
H11 H 1.003657 0.225751 0.423665 0.037 Uiso 1 1 calc R U . . .
C12 C 0.8335(2) 0.1166(2) 0.5022(2) 0.0301(5) Uani 1 1 d . . . . .
C13 C 0.6979(2) 0.0926(2) 0.5016(2) 0.0312(5) Uani 1 1 d . . . . .
H13 H 0.645781 0.037932 0.564871 0.037 Uiso 1 1 calc R U . . .
C14 C 0.6391(2) 0.1517(2) 0.4047(2) 0.0281(5) Uani 1 1 d . . . . .
H14 H 0.545352 0.135471 0.402940 0.034 Uiso 1 1 calc R U . . .
C15 C 0.4933(2) 0.2567(2) 0.19179(19) 0.0248(4) Uani 1 1 d . . . . .
C16 C 0.4833(2) 0.1246(2) 0.1678(2) 0.0297(5) Uani 1 1 d . . . . .
H16 H 0.564427 0.071539 0.158359 0.036 Uiso 1 1 calc R U . . .
C17 C 0.3601(2) 0.0672(3) 0.1572(2) 0.0320(5) Uani 1 1 d . . . . .
H17 H 0.356428 -0.023128 0.141467 0.038 Uiso 1 1 calc R U . . .
C18 C 0.2444(2) 0.1459(3) 0.1702(2) 0.0312(5) Uani 1 1 d . . . . .
C19 C 0.2459(2) 0.2761(3) 0.1912(3) 0.0385(6) Uani 1 1 d . . . . .
H19 H 0.164275 0.328767 0.197944 0.046 Uiso 1 1 calc R U . . .
C20 C 0.3709(2) 0.3301(3) 0.2025(2) 0.0347(5) Uani 1 1 d . . . . .
H20 H 0.372765 0.420614 0.218142 0.042 Uiso 1 1 calc R U . . .
C21 C 0.6236(2) 0.4754(2) 0.2350(2) 0.0259(5) Uani 1 1 d . . . . .
C22 C 0.6266(2) 0.5861(2) 0.1463(2) 0.0311(5) Uani 1 1 d . . . . .
H22 H 0.632157 0.569596 0.066787 0.037 Uiso 1 1 calc R U . . .
C23 C 0.6217(2) 0.7184(2) 0.1706(2) 0.0337(5) Uani 1 1 d . . . . .
H23 H 0.625570 0.791216 0.109027 0.040 Uiso 1 1 calc R U . . .
C24 C 0.6113(2) 0.7404(2) 0.2855(2) 0.0338(5) Uani 1 1 d . . . . .
C25 C 0.6034(3) 0.6381(3) 0.3776(2) 0.0391(6) Uani 1 1 d . . . . .
H25 H 0.593734 0.656435 0.456930 0.047 Uiso 1 1 calc R U . . .
C26 C 0.6102(2) 0.5068(2) 0.3501(2) 0.0327(5) Uani 1 1 d . . . . .
H26 H 0.605384 0.435119 0.412783 0.039 Uiso 1 1 calc R U . . .
B1 B 0.6401(2) 0.3192(3) 0.2032(2) 0.0242(5) Uani 1 1 d . . . . .
F1 F 0.89270(16) 0.06117(16) 0.59764(13) 0.0400(4) Uani 1 1 d . . . . .
F2 F 0.12093(14) 0.09060(17) 0.15976(13) 0.0400(4) Uani 1 1 d . . . . .
F3 F 0.61312(17) 0.87017(14) 0.31226(16) 0.0461(4) Uani 1 1 d . . . . .
K1 K 1.10851(6) 0.06722(6) 0.71545(6) 0.04401(19) Uani 1 1 d . . . . .
O1 O 1.1470(2) -0.0166(2) 0.92918(19) 0.0424(5) Uani 1 1 d . . . . .
H1B H 1.126(5) 0.019(5) 0.989(5) 0.103(18) Uiso 1 1 d . . . . .
H1A H 1.184(4) -0.088(4) 0.939(3) 0.063(12) Uiso 1 1 d . . . . .
O2 O 1.2341(9) 0.2256(9) 0.4708(7) 0.059(3) Uiso 0.282(9) 1 d . . . . .
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'
K K 0.2009 0.2494 '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
C2 C1 B1 129.6(2) . . ?
C2 C1 H1 115.2 . . ?
B1 C1 H1 115.2 . . ?
C1 C2 C3 126.5(2) . . ?
C1 C2 H2 116.8 . . ?
C3 C2 H2 116.8 . . ?
C4 C3 C8 117.5(2) . . ?
C4 C3 C2 119.82(19) . . ?
C8 C3 C2 122.6(2) . . ?
C3 C4 C5 121.7(2) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 119.7(2) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C7 C6 C5 119.7(2) . . ?
C7 C6 K1 69.82(15) . 1_554 ?
C5 C6 K1 101.26(16) . 1_554 ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
K1 C6 H6 98.6 1_554 . ?
C8 C7 C6 120.4(2) . . ?
C8 C7 K1 93.51(15) . 1_554 ?
C6 C7 K1 87.05(16) . 1_554 ?
C8 C7 H7 116.3 . . ?
C6 C7 H7 116.3 . . ?
K1 C7 H7 116.3 1_554 . ?
C7 C8 C3 120.9(2) . . ?
C7 C8 H8 119.5 . . ?
C3 C8 H8 119.5 . . ?
C14 C9 C10 115.5(2) . . ?
C14 C9 B1 123.68(18) . . ?
C10 C9 B1 120.39(19) . . ?
C14 C9 K1 80.19(13) . 2_756 ?
C10 C9 K1 70.19(12) . 2_756 ?
B1 C9 K1 124.23(13) . 2_756 ?
C11 C10 C9 122.9(2) . . ?
C11 C10 K1 74.33(14) . 2_756 ?
C9 C10 K1 86.05(13) . 2_756 ?
C11 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
K1 C10 H10 118.3 2_756 . ?
C12 C11 C10 117.9(2) . . ?
C12 C11 K1 81.34(14) . 2_756 ?
C10 C11 K1 80.89(14) . 2_756 ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
K1 C11 H11 120.2 2_756 . ?
C11 C12 C13 123.0(2) . . ?
C11 C12 F1 118.6(2) . . ?
C13 C12 F1 118.5(2) . . ?
C11 C12 K1 74.31(14) . 2_756 ?
C13 C12 K1 85.49(15) . 2_756 ?
F1 C12 K1 111.78(14) . 2_756 ?
C12 C13 C14 117.6(2) . . ?
C12 C13 K1 71.22(14) . 2_756 ?
C14 C13 K1 80.97(14) . 2_756 ?
C12 C13 H13 121.2 . . ?
C14 C13 H13 121.2 . . ?
K1 C13 H13 117.5 2_756 . ?
C13 C14 C9 123.1(2) . . ?
C13 C14 K1 75.94(14) . 2_756 ?
C9 C14 K1 76.74(13) . 2_756 ?
C13 C14 H14 118.5 . . ?
C9 C14 H14 118.5 . . ?
K1 C14 H14 119.7 2_756 . ?
C20 C15 C16 115.6(2) . . ?
C20 C15 B1 123.1(2) . . ?
C16 C15 B1 121.24(19) . . ?
C17 C16 C15 123.2(2) . . ?
C17 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
C18 C17 C16 117.5(2) . . ?
C18 C17 H17 121.3 . . ?
C16 C17 H17 121.3 . . ?
C19 C18 C17 122.9(2) . . ?
C19 C18 F2 118.7(2) . . ?
C17 C18 F2 118.3(2) . . ?
C18 C19 C20 118.1(2) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 H19 121.0 . . ?
C15 C20 C19 122.7(2) . . ?
C15 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
C26 C21 C22 115.6(2) . . ?
C26 C21 B1 122.6(2) . . ?
C22 C21 B1 121.8(2) . . ?
C23 C22 C21 122.7(2) . . ?
C23 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
C24 C23 C22 118.0(2) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
C23 C24 C25 123.0(2) . . ?
C23 C24 F3 119.5(2) . . ?
C25 C24 F3 117.4(2) . . ?
C23 C24 K1 102.73(15) . 2_766 ?
C25 C24 K1 109.69(18) . 2_766 ?
F3 C24 K1 52.41(10) . 2_766 ?
C24 C25 C26 117.5(2) . . ?
C24 C25 H25 121.3 . . ?
C26 C25 H25 121.3 . . ?
C25 C26 C21 123.1(2) . . ?
C25 C26 H26 118.4 . . ?
C21 C26 H26 118.4 . . ?
C1 B1 C15 111.36(18) . . ?
C1 B1 C9 109.83(17) . . ?
C15 B1 C9 111.84(18) . . ?
C1 B1 C21 105.81(18) . . ?
C15 B1 C21 111.72(17) . . ?
C9 B1 C21 105.98(18) . . ?
C12 F1 K1 145.71(14) . . ?
C18 F2 K1 144.64(13) . 2_656 ?
C24 F3 K1 104.68(12) . 2_766 ?
O1 K1 F1 133.57(6) . . ?
O1 K1 F3 82.79(6) . 2_766 ?
F1 K1 F3 143.42(6) . 2_766 ?
O1 K1 F2 69.28(6) . 2_656 ?
F1 K1 F2 64.71(5) . 2_656 ?
F3 K1 F2 149.41(5) 2_766 2_656 ?
O1 K1 O2 145.80(17) . . ?
F1 K1 O2 80.54(16) . . ?
F3 K1 O2 63.52(16) 2_766 . ?
F2 K1 O2 144.84(16) 2_656 . ?
O1 K1 C11 106.86(7) . 2_756 ?
F1 K1 C11 64.06(5) . 2_756 ?
F3 K1 C11 106.77(6) 2_766 2_756 ?
F2 K1 C11 71.39(5) 2_656 2_756 ?
O2 K1 C11 89.31(16) . 2_756 ?
O1 K1 C10 83.21(7) . 2_756 ?
F1 K1 C10 85.71(5) . 2_756 ?
F3 K1 C10 96.94(5) 2_766 2_756 ?
F2 K1 C10 68.35(5) 2_656 2_756 ?
O2 K1 C10 105.45(16) . 2_756 ?
C11 K1 C10 24.78(6) 2_756 2_756 ?
O1 K1 C12 123.96(7) . 2_756 ?
F1 K1 C12 66.91(5) . 2_756 ?
F3 K1 C12 90.78(6) 2_766 2_756 ?
F2 K1 C12 94.55(6) 2_656 2_756 ?
O2 K1 C12 65.45(16) . 2_756 ?
C11 K1 C12 24.35(6) 2_756 2_756 ?
C10 K1 C12 42.27(6) 2_756 2_756 ?
O1 K1 C7 97.09(7) . 1_556 ?
F1 K1 C7 90.83(6) . 1_556 ?
F3 K1 C7 87.60(5) 2_766 1_556 ?
F2 K1 C7 107.47(6) 2_656 1_556 ?
O2 K1 C7 76.85(16) . 1_556 ?
C11 K1 C7 153.24(6) 2_756 1_556 ?
C10 K1 C7 175.44(6) 2_756 1_556 ?
C12 K1 C7 138.38(6) 2_756 1_556 ?
O1 K1 C24 83.44(7) . 2_766 ?
F1 K1 C24 139.60(6) . 2_766 ?
F3 K1 C24 22.91(5) 2_766 2_766 ?
F2 K1 C24 150.88(6) 2_656 2_766 ?
O2 K1 C24 63.34(16) . 2_766 ?
C11 K1 C24 128.66(6) 2_756 2_766 ?
C10 K1 C24 119.63(6) 2_756 2_766 ?
C12 K1 C24 109.51(6) 2_756 2_766 ?
C7 K1 C24 64.89(6) 1_556 2_766 ?
O1 K1 C13 115.67(7) . 2_756 ?
F1 K1 C13 88.41(5) . 2_756 ?
F3 K1 C13 67.62(5) 2_766 2_756 ?
F2 K1 C13 113.05(5) 2_656 2_756 ?
O2 K1 C13 58.20(16) . 2_756 ?
C11 K1 C13 42.21(6) 2_756 2_756 ?
C10 K1 C13 48.46(6) 2_756 2_756 ?
C12 K1 C13 23.29(6) 2_756 2_756 ?
C7 K1 C13 134.53(6) 1_556 2_756 ?
C24 K1 C13 87.43(6) 2_766 2_756 ?
O1 K1 C9 76.40(7) . 2_756 ?
F1 K1 C9 106.96(5) . 2_756 ?
F3 K1 C9 73.57(5) 2_766 2_756 ?
F2 K1 C9 87.53(5) 2_656 2_756 ?
O2 K1 C9 98.14(16) . 2_756 ?
C11 K1 C9 42.93(5) 2_756 2_756 ?
C10 K1 C9 23.76(5) 2_756 2_756 ?
C12 K1 C9 48.76(5) 2_756 2_756 ?
C7 K1 C9 160.62(6) 1_556 2_756 ?
C24 K1 C9 96.02(5) 2_766 2_756 ?
C13 K1 C9 41.54(5) 2_756 2_756 ?
O1 K1 H1A 13.7(8) . . ?
F1 K1 H1A 133.7(7) . . ?
F3 K1 H1A 80.2(7) 2_766 . ?
F2 K1 H1A 69.7(7) 2_656 . ?
O2 K1 H1A 143.0(8) . . ?
C11 K1 H1A 94.6(8) 2_756 . ?
C10 K1 H1A 70.4(8) 2_756 . ?
C12 K1 H1A 110.4(8) 2_756 . ?
C7 K1 H1A 110.3(8) 1_556 . ?
C24 K1 H1A 86.2(7) 2_766 . ?
C13 K1 H1A 102.5(8) 2_756 . ?
C9 K1 H1A 62.7(8) 2_756 . ?
K1 O1 H1B 130(4) . . ?
K1 O1 H1A 116(3) . . ?
H1B O1 H1A 114(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
C1 C2 1.332(3) . ?
C1 B1 1.623(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.478(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(3) . ?
C3 C8 1.408(3) . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(4) . ?
C6 K1 3.514(3) 1_554 ?
C6 H6 0.9500 . ?
C7 C8 1.382(3) . ?
C7 K1 3.303(3) 1_554 ?
C7 H7 1.0000 . ?
C8 H8 0.9500 . ?
C9 C14 1.400(3) . ?
C9 C10 1.404(3) . ?
C9 B1 1.651(3) . ?
C9 K1 3.478(2) 2_756 ?
C10 C11 1.392(3) . ?
C10 K1 3.280(2) 2_756 ?
C10 H10 1.0000 . ?
C11 C12 1.370(3) . ?
C11 K1 3.198(3) 2_756 ?
C11 H11 1.0000 . ?
C12 C13 1.372(3) . ?
C12 F1 1.375(3) . ?
C12 K1 3.284(2) 2_756 ?
C13 C14 1.398(3) . ?
C13 K1 3.458(3) 2_756 ?
C13 H13 0.9500 . ?
C14 K1 3.520(2) 2_756 ?
C14 H14 0.9500 . ?
C15 C20 1.395(3) . ?
C15 C16 1.398(3) . ?
C15 B1 1.630(3) . ?
C16 C17 1.393(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.371(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.361(4) . ?
C18 F2 1.385(2) . ?
C19 C20 1.397(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.395(3) . ?
C21 C22 1.409(3) . ?
C21 B1 1.654(3) . ?
C22 C23 1.390(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.365(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(4) . ?
C24 F3 1.378(3) . ?
C24 K1 3.425(2) 2_766 ?
C25 C26 1.393(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
F1 K1 2.7080(15) . ?
F2 K1 2.8964(15) 2_656 ?
F3 K1 2.8053(18) 2_766 ?
K1 O1 2.589(2) . ?
K1 O2 3.160(8) . ?
K1 H1A 3.03(4) . ?
O1 H1B 0.81(5) . ?
O1 H1A 0.80(4) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1B F2 0.81(5) 2.19(5) 2.978(3) 165(5) 1_656
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
B1 C1 C2 C3 171.6(2) . . . . ?
C1 C2 C3 C4 -162.1(2) . . . . ?
C1 C2 C3 C8 14.0(4) . . . . ?
C8 C3 C4 C5 -1.9(3) . . . . ?
C2 C3 C4 C5 174.4(2) . . . . ?
C3 C4 C5 C6 1.4(4) . . . . ?
C4 C5 C6 C7 -0.1(4) . . . . ?
C4 C5 C6 K1 73.0(2) . . . 1_554 ?
C5 C6 C7 C8 -0.6(4) . . . . ?
K1 C6 C7 C8 -92.3(2) 1_554 . . . ?
C5 C6 C7 K1 91.7(2) . . . 1_554 ?
C6 C7 C8 C3 0.1(4) . . . . ?
K1 C7 C8 C3 -88.6(2) 1_554 . . . ?
C4 C3 C8 C7 1.2(3) . . . . ?
C2 C3 C8 C7 -175.0(2) . . . . ?
C14 C9 C10 C11 -0.4(3) . . . . ?
B1 C9 C10 C11 172.7(2) . . . . ?
K1 C9 C10 C11 -68.5(2) 2_756 . . . ?
C14 C9 C10 K1 68.11(18) . . . 2_756 ?
B1 C9 C10 K1 -118.81(18) . . . 2_756 ?
C9 C10 C11 C12 -0.5(4) . . . . ?
K1 C10 C11 C12 -75.1(2) 2_756 . . . ?
C9 C10 C11 K1 74.5(2) . . . 2_756 ?
C10 C11 C12 C13 1.1(4) . . . . ?
K1 C11 C12 C13 -73.8(2) 2_756 . . . ?
C10 C11 C12 F1 -178.6(2) . . . . ?
K1 C11 C12 F1 106.61(19) 2_756 . . . ?
C10 C11 C12 K1 74.8(2) . . . 2_756 ?
C11 C12 C13 C14 -0.6(4) . . . . ?
F1 C12 C13 C14 179.0(2) . . . . ?
K1 C12 C13 C14 -68.6(2) 2_756 . . . ?
C11 C12 C13 K1 68.0(2) . . . 2_756 ?
F1 C12 C13 K1 -112.4(2) . . . 2_756 ?
C12 C13 C14 C9 -0.4(4) . . . . ?
K1 C13 C14 C9 -63.6(2) 2_756 . . . ?
C12 C13 C14 K1 63.2(2) . . . 2_756 ?
C10 C9 C14 C13 0.8(3) . . . . ?
B1 C9 C14 C13 -172.0(2) . . . . ?
K1 C9 C14 C13 63.2(2) 2_756 . . . ?
C10 C9 C14 K1 -62.37(17) . . . 2_756 ?
B1 C9 C14 K1 124.8(2) . . . 2_756 ?
C20 C15 C16 C17 -1.2(3) . . . . ?
B1 C15 C16 C17 -179.9(2) . . . . ?
C15 C16 C17 C18 0.5(4) . . . . ?
C16 C17 C18 C19 0.9(4) . . . . ?
C16 C17 C18 F2 179.9(2) . . . . ?
C17 C18 C19 C20 -1.5(4) . . . . ?
F2 C18 C19 C20 179.5(2) . . . . ?
C16 C15 C20 C19 0.5(4) . . . . ?
B1 C15 C20 C19 179.2(2) . . . . ?
C18 C19 C20 C15 0.8(4) . . . . ?
C26 C21 C22 C23 2.3(3) . . . . ?
B1 C21 C22 C23 -175.8(2) . . . . ?
C21 C22 C23 C24 -1.1(3) . . . . ?
C22 C23 C24 C25 -1.0(4) . . . . ?
C22 C23 C24 F3 176.8(2) . . . . ?
C22 C23 C24 K1 123.00(19) . . . 2_766 ?
C23 C24 C25 C26 1.7(4) . . . . ?
F3 C24 C25 C26 -176.1(2) . . . . ?
K1 C24 C25 C26 -119.1(2) 2_766 . . . ?
C24 C25 C26 C21 -0.4(4) . . . . ?
C22 C21 C26 C25 -1.5(3) . . . . ?
B1 C21 C26 C25 176.5(2) . . . . ?
C2 C1 B1 C15 10.0(3) . . . . ?
C2 C1 B1 C9 134.5(2) . . . . ?
C2 C1 B1 C21 -111.6(3) . . . . ?
C20 C15 B1 C1 -115.3(2) . . . . ?
C16 C15 B1 C1 63.3(3) . . . . ?
C20 C15 B1 C9 121.4(2) . . . . ?
C16 C15 B1 C9 -60.0(3) . . . . ?
C20 C15 B1 C21 2.8(3) . . . . ?
C16 C15 B1 C21 -178.6(2) . . . . ?
C14 C9 B1 C1 -145.9(2) . . . . ?
C10 C9 B1 C1 41.6(3) . . . . ?
K1 C9 B1 C1 -44.0(2) 2_756 . . . ?
C14 C9 B1 C15 -21.7(3) . . . . ?
C10 C9 B1 C15 165.8(2) . . . . ?
K1 C9 B1 C15 80.1(2) 2_756 . . . ?
C14 C9 B1 C21 100.2(2) . . . . ?
C10 C9 B1 C21 -72.3(2) . . . . ?
K1 C9 B1 C21 -157.90(12) 2_756 . . . ?
C26 C21 B1 C1 -144.0(2) . . . . ?
C22 C21 B1 C1 33.9(3) . . . . ?
C26 C21 B1 C15 94.6(2) . . . . ?
C22 C21 B1 C15 -87.4(2) . . . . ?
C26 C21 B1 C9 -27.4(3) . . . . ?
C22 C21 B1 C9 150.51(19) . . . . ?
C11 C12 F1 K1 16.0(4) . . . . ?
C13 C12 F1 K1 -163.67(18) . . . . ?
K1 C12 F1 K1 99.4(2) 2_756 . . . ?
C19 C18 F2 K1 -95.4(3) . . . 2_656 ?
C17 C18 F2 K1 85.6(3) . . . 2_656 ?
C23 C24 F3 K1 -83.3(2) . . . 2_766 ?
C25 C24 F3 K1 94.6(2) . . . 2_766 ?
