#------------------------------------------------------------------------------
#$Date: 2020-02-21 01:43:29 +0200 (Fri, 21 Feb 2020) $
#$Revision: 248325 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/42/4134204.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_4134204
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_absolute_configuration unk
_chemical_formula_moiety         'C26 H24 B K O2'
_chemical_formula_sum            'C26 H24 B K O2'
_chemical_formula_weight         418.36
_chemical_name_common            ARM-PS017
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_block_code                K_B_Ph2_PhOMe2_xv493_knochel
_audit_creation_method           'APEX3 v2018.7-2'
_audit_update_record             31-Jul-19
_cell_angle_alpha                90
_cell_angle_beta                 100.8430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8292(3)
_cell_length_b                   11.0341(4)
_cell_length_c                   12.7149(6)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    109.(2)
_cell_measurement_theta_max      27.0848
_cell_measurement_theta_min      2.8376
_cell_volume                     1078.81(8)
_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      109.(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  0.0359
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19433
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         2.649
_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    0.266
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.93
_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    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
;

Refined as an inversion twin. BASF 0.21.
;
_refine_ls_abs_structure_Flack   0.21(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4734
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0312
_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)+(0.0300P)²+0.3433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0746
_reflns_Friedel_coverage         0.893
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                4348
_reflns_number_total             4734
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b12300_si_002.cif
_cod_data_source_block           xv493
_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               4134204
_shelx_estimated_absorpt_t_min   0.974
_shelx_estimated_absorpt_t_max   0.989
_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+1/2, -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 0.1413(3) 0.4707(2) 0.34630(19) 0.0196(5) Uani 1 1 d . . . . .
C2 C 0.0628(3) 0.5853(2) 0.3486(2) 0.0211(5) Uani 1 1 d . . . . .
H2 H 0.099388 0.651674 0.304106 0.025 Uiso 1 1 calc R U . . .
C3 C -0.0465(3) 0.6142(2) 0.4190(2) 0.0240(5) Uani 1 1 d . . . . .
H3 H -0.089434 0.699199 0.422189 0.029 Uiso 1 1 calc R U . . .
C4 C -0.0798(3) 0.5297(2) 0.4933(2) 0.0254(5) Uani 1 1 d . . . . .
C5 C -0.0077(3) 0.4154(3) 0.4936(2) 0.0272(6) Uani 1 1 d . . . . .
H5 H -0.032072 0.353010 0.545874 0.033 Uiso 1 1 calc R U . . .
C6 C 0.1009(3) 0.3872(2) 0.4205(2) 0.0234(5) Uani 1 1 d . . . . .
H6 H 0.156370 0.305323 0.424349 0.028 Uiso 1 1 calc R U . . .
C7 C 0.0916(3) 0.4171(2) 0.14661(18) 0.0189(5) Uani 1 1 d . . . . .
C8 C 0.0059(3) 0.3045(2) 0.1286(2) 0.0222(5) Uani 1 1 d . . . . .
H8 H 0.068343 0.230746 0.161529 0.027 Uiso 1 1 calc R U . . .
C9 C -0.1427(3) 0.2880(2) 0.0503(2) 0.0269(6) Uani 1 1 d . . . . .
H9 H -0.187128 0.204054 0.032466 0.032 Uiso 1 1 calc R U . . .
C10 C -0.2120(3) 0.3839(3) -0.0145(2) 0.0299(6) Uani 1 1 d . . . . .
H10 H -0.312599 0.372567 -0.068426 0.036 Uiso 1 1 calc R U . . .
C11 C -0.1323(3) 0.4967(3) 0.0005(2) 0.0269(6) Uani 1 1 d . . . . .
H11 H -0.178583 0.563432 -0.042869 0.032 Uiso 1 1 calc R U . . .
C12 C 0.0167(3) 0.5117(2) 0.0801(2) 0.0216(5) Uani 1 1 d . . . . .
H12 H 0.069290 0.589592 0.089269 0.026 Uiso 1 1 calc R U . . .
C13 C 0.3753(3) 0.5544(2) 0.23388(19) 0.0178(5) Uani 1 1 d . . . . .
C14 C 0.4489(3) 0.6287(2) 0.3203(2) 0.0221(5) Uani 1 1 d . . . . .
H14 H 0.417663 0.614390 0.387926 0.026 Uiso 1 1 calc R U . . .
C15 C 0.5644(3) 0.7216(2) 0.3121(2) 0.0246(5) Uani 1 1 d . . . . .
H15 H 0.607827 0.770628 0.372667 0.029 Uiso 1 1 calc R U . . .
C16 C 0.6168(3) 0.7430(2) 0.2154(2) 0.0221(5) Uani 1 1 d . . . . .
C17 C 0.5516(3) 0.6711(2) 0.1274(2) 0.0211(5) Uani 1 1 d . . . . .
H17 H 0.572864 0.694108 0.054870 0.025 Uiso 1 1 calc R U . . .
C18 C 0.4313(3) 0.5796(2) 0.13768(19) 0.0193(5) Uani 1 1 d . . . . .
H18 H 0.360963 0.545633 0.070300 0.023 Uiso 1 1 calc R U . . .
C19 C 0.3811(3) 0.3234(2) 0.2745(2) 0.0199(5) Uani 1 1 d . . . . .
C20 C 0.4166(3) 0.2481(2) 0.1919(2) 0.0227(5) Uani 1 1 d . . . . .
H20 H 0.340502 0.254424 0.119555 0.027 Uiso 1 1 calc R U . . .
C21 C 0.5442(3) 0.1582(2) 0.2091(2) 0.0294(6) Uani 1 1 d . . . . .
H21 H 0.562697 0.108488 0.151297 0.035 Uiso 1 1 calc R U . . .
C22 C 0.6437(3) 0.1412(3) 0.3100(2) 0.0320(6) Uani 1 1 d . . . . .
H22 H 0.731522 0.080676 0.321938 0.038 Uiso 1 1 calc R U . . .
C23 C 0.6133(3) 0.2139(3) 0.3933(2) 0.0305(6) Uani 1 1 d . . . . .
H23 H 0.677669 0.198093 0.467675 0.037 Uiso 1 1 calc R U . . .
C24 C 0.4840(3) 0.3028(2) 0.3756(2) 0.0245(5) Uani 1 1 d . . . . .
H24 H 0.452943 0.345145 0.438983 0.029 Uiso 1 1 calc R U . . .
C25 C -0.2209(4) 0.4854(3) 0.6399(3) 0.0443(8) Uani 1 1 d . . . . .
H25A H -0.295073 0.524340 0.684069 0.066 Uiso 1 1 calc R U . . .
H25B H -0.110726 0.461177 0.685222 0.066 Uiso 1 1 calc R U . . .
H25C H -0.279949 0.413525 0.605137 0.066 Uiso 1 1 calc R U . . .
C26 C 0.7910(4) 0.8609(3) 0.1187(2) 0.0377(7) Uani 1 1 d . . . . .
H26A H 0.867776 0.931798 0.128160 0.057 Uiso 1 1 calc R U . . .
H26B H 0.689758 0.877581 0.062400 0.057 Uiso 1 1 calc R U . . .
H26C H 0.854239 0.790828 0.098159 0.057 Uiso 1 1 calc R U . . .
B1 B 0.2487(3) 0.4400(3) 0.2502(2) 0.0177(5) Uani 1 1 d . . . . .
K1 K -0.25428(6) 0.43005(6) 0.25051(4) 0.02260(13) Uani 1 1 d . . . . .
O1 O -0.1874(3) 0.5682(2) 0.56038(16) 0.0359(5) Uani 1 1 d . . . . .
O2 O 0.7347(2) 0.83570(18) 0.21614(15) 0.0308(4) Uani 1 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'
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
C6 C1 C2 115.0(2) . . ?
C6 C1 B1 125.3(2) . . ?
C2 C1 B1 119.1(2) . . ?
C6 C1 K1 80.54(14) . . ?
C2 C1 K1 74.56(13) . . ?
B1 C1 K1 106.72(14) . . ?
C3 C2 C1 123.0(2) . . ?
C3 C2 K1 80.86(15) . . ?
C1 C2 K1 79.30(14) . . ?
C3 C2 H2 118.3 . . ?
C1 C2 H2 118.3 . . ?
K1 C2 H2 118.3 . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 K1 83.76(15) . . ?
C2 C3 K1 73.55(14) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
K1 C3 H3 119.7 . . ?
O1 C4 C5 125.3(2) . . ?
O1 C4 C3 115.6(2) . . ?
C5 C4 C3 119.1(2) . . ?
O1 C4 K1 119.11(16) . . ?
C5 C4 K1 78.26(15) . . ?
C3 C4 K1 71.72(15) . . ?
C4 C5 C6 119.8(2) . . ?
C4 C5 K1 77.74(15) . . ?
C6 C5 K1 73.40(15) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
K1 C5 H5 120.1 . . ?
C1 C6 C5 122.8(2) . . ?
C1 C6 K1 74.13(14) . . ?
C5 C6 K1 81.84(15) . . ?
C1 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
K1 C6 H6 118.6 . . ?
C12 C7 C8 115.3(2) . . ?
C12 C7 B1 122.3(2) . . ?
C8 C7 B1 121.8(2) . . ?
C12 C7 K1 85.79(14) . . ?
C8 C7 K1 72.27(13) . . ?
B1 C7 K1 102.94(13) . . ?
C9 C8 C7 122.6(2) . . ?
C9 C8 K1 82.98(15) . . ?
C7 C8 K1 82.12(14) . . ?
C9 C8 H8 118.0 . . ?
C7 C8 H8 118.0 . . ?
K1 C8 H8 118.0 . . ?
C10 C9 C8 120.3(2) . . ?
C10 C9 K1 87.96(16) . . ?
C8 C9 K1 71.80(14) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
K1 C9 H9 119.4 . . ?
C9 C10 C11 119.1(2) . . ?
C9 C10 K1 68.60(15) . . ?
C11 C10 K1 81.82(16) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
K1 C10 H10 120.0 . . ?
C10 C11 C12 119.8(2) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 122.9(2) . . ?
C7 C12 K1 70.15(13) . . ?
C11 C12 K1 83.96(15) . . ?
C7 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
K1 C12 H12 117.8 . . ?
C18 C13 C14 114.7(2) . . ?
C18 C13 B1 123.9(2) . . ?
C14 C13 B1 121.2(2) . . ?
C18 C13 K1 73.28(13) . 1_655 ?
C14 C13 K1 87.99(14) . 1_655 ?
B1 C13 K1 102.94(15) . 1_655 ?
C15 C14 C13 123.4(2) . . ?
C15 C14 K1 88.24(15) . 1_655 ?
C13 C14 K1 67.86(13) . 1_655 ?
C15 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
K1 C14 H14 115.5 1_655 . ?
C14 C15 C16 119.9(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
O2 C16 C17 125.1(2) . . ?
O2 C16 C15 115.4(2) . . ?
C17 C16 C15 119.5(2) . . ?
C16 C17 C18 119.2(2) . . ?
C16 C17 K1 90.65(15) . 1_655 ?
C18 C17 K1 68.52(14) . 1_655 ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
K1 C17 H17 119.9 1_655 . ?
C13 C18 C17 123.3(2) . . ?
C13 C18 K1 80.90(14) . 1_655 ?
C17 C18 K1 86.41(14) . 1_655 ?
C13 C18 H18 117.4 . . ?
C17 C18 H18 117.4 . . ?
K1 C18 H18 117.4 1_655 . ?
C24 C19 C20 115.4(2) . . ?
C24 C19 B1 122.2(2) . . ?
C20 C19 B1 121.9(2) . . ?
C24 C19 K1 77.00(14) . 1_655 ?
C20 C19 K1 80.73(14) . 1_655 ?
B1 C19 K1 103.89(15) . 1_655 ?
C21 C20 C19 122.6(2) . . ?
C21 C20 K1 83.66(16) . 1_655 ?
C19 C20 K1 73.90(14) . 1_655 ?
C21 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
K1 C20 H20 118.6 1_655 . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 K1 79.10(17) . 1_655 ?
C20 C21 K1 72.14(15) . 1_655 ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
K1 C21 H21 119.8 1_655 . ?
C21 C22 C23 118.9(2) . . ?
C21 C22 K1 77.40(16) . 1_655 ?
C23 C22 K1 73.08(16) . 1_655 ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
K1 C22 H22 120.1 1_655 . ?
C22 C23 C24 120.5(3) . . ?
C22 C23 K1 83.12(16) . 1_655 ?
C24 C23 K1 72.29(15) . 1_655 ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
K1 C23 H23 119.6 1_655 . ?
C23 C24 C19 122.4(3) . . ?
C23 C24 K1 82.73(15) . 1_655 ?
C19 C24 K1 77.31(14) . 1_655 ?
C23 C24 H24 118.6 . . ?
C19 C24 H24 118.6 . . ?
K1 C24 H24 118.6 1_655 . ?
O1 C25 H25A 109.5 . . ?
O1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C26 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C13 B1 C1 109.9(2) . . ?
C13 B1 C19 104.56(18) . . ?
C1 B1 C19 114.5(2) . . ?
C13 B1 C7 113.2(2) . . ?
C1 B1 C7 102.51(17) . . ?
C19 B1 C7 112.4(2) . . ?
C2 K1 C18 113.76(7) . 1_455 ?
C2 K1 C8 84.02(7) . . ?
C18 K1 C8 123.17(7) 1_455 . ?
C2 K1 C1 26.14(6) . . ?
C18 K1 C1 138.31(7) 1_455 . ?
C8 K1 C1 64.28(6) . . ?
C2 K1 C24 126.48(7) . 1_455 ?
C18 K1 C24 86.30(7) 1_455 1_455 ?
C8 K1 C24 127.06(7) . 1_455 ?
C1 K1 C24 123.74(7) . 1_455 ?
C2 K1 C19 147.48(7) . 1_455 ?
C18 K1 C19 65.61(7) 1_455 1_455 ?
C8 K1 C19 124.88(7) . 1_455 ?
C1 K1 C19 149.34(7) . 1_455 ?
C24 K1 C19 25.69(6) 1_455 1_455 ?
C2 K1 C3 25.59(6) . . ?
C18 K1 C3 103.57(7) 1_455 . ?
C8 K1 C3 108.75(7) . . ?
C1 K1 C3 45.81(6) . . ?
C24 K1 C3 104.13(7) 1_455 . ?
C19 K1 C3 122.16(7) 1_455 . ?
C2 K1 C13 116.26(6) . 1_455 ?
C18 K1 C13 25.82(6) 1_455 1_455 ?
C8 K1 C13 146.57(7) . 1_455 ?
C1 K1 C13 141.71(6) . 1_455 ?
C24 K1 C13 63.53(7) 1_455 1_455 ?
C19 K1 C13 48.46(6) 1_455 1_455 ?
C3 K1 C13 96.54(6) . 1_455 ?
C2 K1 C6 44.05(7) . . ?
C18 K1 C6 154.66(7) 1_455 . ?
C8 K1 C6 72.84(7) . . ?
C1 K1 C6 25.33(6) . . ?
C24 K1 C6 99.04(7) 1_455 . ?
C19 K1 C6 124.28(7) 1_455 . ?
C3 K1 C6 51.09(6) . . ?
C13 K1 C6 140.34(6) 1_455 . ?
C2 K1 C7 61.09(6) . . ?
C18 K1 C7 119.36(6) 1_455 . ?
C8 K1 C7 25.61(6) . . ?
C1 K1 C7 47.44(6) . . ?
C24 K1 C7 149.45(7) 1_455 . ?
C19 K1 C7 150.00(7) 1_455 . ?
C3 K1 C7 86.65(6) . . ?
C13 K1 C7 144.67(6) 1_455 . ?
C6 K1 C7 65.40(6) . . ?
C2 K1 C20 169.41(7) . 1_455 ?
C18 K1 C20 72.18(7) 1_455 1_455 ?
C8 K1 C20 100.18(6) . 1_455 ?
C1 K1 C20 149.47(7) . 1_455 ?
C24 K1 C20 43.58(7) 1_455 1_455 ?
C19 K1 C20 25.37(6) 1_455 1_455 ?
C3 K1 C20 146.82(7) . 1_455 ?
C13 K1 C20 64.93(6) 1_455 1_455 ?
C6 K1 C20 127.76(7) . 1_455 ?
C7 K1 C20 124.74(7) . 1_455 ?
C2 K1 C9 105.71(7) . . ?
C18 K1 C9 101.69(7) 1_455 . ?
C8 K1 C9 25.22(7) . . ?
C1 K1 C9 88.97(7) . . ?
C24 K1 C9 118.51(7) 1_455 . ?
C19 K1 C9 106.12(7) 1_455 . ?
C3 K1 C9 131.28(7) . . ?
C13 K1 C9 122.21(7) 1_455 . ?
C6 K1 C9 97.45(7) . . ?
C7 K1 C9 44.63(6) . . ?
C20 K1 C9 80.81(7) 1_455 . ?
C4 O1 C25 117.3(2) . . ?
C16 O2 C26 117.2(2) . . ?
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 C6 1.397(3) . ?
C1 C2 1.408(3) . ?
C1 B1 1.644(3) . ?
C1 K1 3.139(2) . ?
C2 C3 1.387(4) . ?
C2 K1 3.080(2) . ?
C2 H2 1.0000 . ?
C3 C4 1.386(4) . ?
C3 K1 3.170(3) . ?
C3 H3 1.0000 . ?
C4 O1 1.375(3) . ?
C4 C5 1.382(4) . ?
C4 K1 3.319(3) . ?
C5 C6 1.407(4) . ?
C5 K1 3.326(3) . ?
C5 H5 1.0000 . ?
C6 K1 3.220(3) . ?
C6 H6 1.0000 . ?
C7 C12 1.401(3) . ?
C7 C8 1.410(3) . ?
C7 B1 1.644(3) . ?
C7 K1 3.232(2) . ?
C8 C9 1.394(4) . ?
C8 K1 3.107(2) . ?
C8 H8 1.0000 . ?
C9 C10 1.387(4) . ?
C9 K1 3.246(3) . ?
C9 H9 1.0000 . ?
C10 C11 1.390(4) . ?
C10 K1 3.485(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.403(4) . ?
C11 H11 0.9500 . ?
C12 K1 3.426(3) . ?
C12 H12 0.9500 . ?
C13 C18 1.403(3) . ?
C13 C14 1.405(3) . ?
C13 B1 1.642(4) . ?
C13 K1 3.180(2) 1_655 ?
C14 C15 1.384(4) . ?
C14 K1 3.431(3) 1_655 ?
C14 H14 0.9500 . ?
C15 C16 1.388(4) . ?
C15 H15 0.9500 . ?
C16 O2 1.377(3) . ?
C16 C17 1.388(3) . ?
C17 C18 1.404(3) . ?
C17 K1 3.308(3) 1_655 ?
C17 H17 1.0000 . ?
C18 K1 3.084(2) 1_655 ?
C18 H18 1.0000 . ?
C19 C24 1.402(4) . ?
C19 C20 1.407(4) . ?
C19 B1 1.644(4) . ?
C19 K1 3.155(2) 1_655 ?
C20 C21 1.396(4) . ?
C20 K1 3.241(3) 1_655 ?
C20 H20 1.0000 . ?
C21 C22 1.383(4) . ?
C21 K1 3.384(3) 1_655 ?
C21 H21 0.9500 . ?
C22 C23 1.384(4) . ?
C22 K1 3.405(3) 1_655 ?
C22 H22 0.9500 . ?
C23 C24 1.397(4) . ?
C23 K1 3.281(3) 1_655 ?
C23 H23 1.0000 . ?
C24 K1 3.151(2) 1_655 ?
C24 H24 1.0000 . ?
C25 O1 1.423(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 O2 1.419(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
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
C6 C1 C2 C3 0.1(4) . . . . ?
B1 C1 C2 C3 172.4(2) . . . . ?
K1 C1 C2 C3 71.6(2) . . . . ?
C6 C1 C2 K1 -71.5(2) . . . . ?
B1 C1 C2 K1 100.82(19) . . . . ?
C1 C2 C3 C4 1.5(4) . . . . ?
K1 C2 C3 C4 72.4(2) . . . . ?
C1 C2 C3 K1 -70.8(2) . . . . ?
C2 C3 C4 O1 179.0(2) . . . . ?
K1 C3 C4 O1 -114.2(2) . . . . ?
C2 C3 C4 C5 -2.3(4) . . . . ?
K1 C3 C4 C5 64.6(2) . . . . ?
C2 C3 C4 K1 -66.8(2) . . . . ?
O1 C4 C5 C6 -180.0(3) . . . . ?
C3 C4 C5 C6 1.4(4) . . . . ?
K1 C4 C5 C6 62.5(2) . . . . ?
O1 C4 C5 K1 117.5(3) . . . . ?
C3 C4 C5 K1 -61.1(2) . . . . ?
C2 C1 C6 C5 -1.0(4) . . . . ?
B1 C1 C6 C5 -172.8(2) . . . . ?
K1 C1 C6 C5 -69.0(2) . . . . ?
C2 C1 C6 K1 67.93(19) . . . . ?
B1 C1 C6 K1 -103.8(2) . . . . ?
C4 C5 C6 C1 0.3(4) . . . . ?
K1 C5 C6 C1 65.1(2) . . . . ?
C4 C5 C6 K1 -64.8(2) . . . . ?
C12 C7 C8 C9 0.1(3) . . . . ?
B1 C7 C8 C9 170.9(2) . . . . ?
K1 C7 C8 C9 76.4(2) . . . . ?
C12 C7 C8 K1 -76.3(2) . . . . ?
B1 C7 C8 K1 94.50(19) . . . . ?
C7 C8 C9 C10 0.4(4) . . . . ?
K1 C8 C9 C10 76.4(2) . . . . ?
C7 C8 C9 K1 -75.9(2) . . . . ?
C8 C9 C10 C11 -0.6(4) . . . . ?
K1 C9 C10 C11 66.9(2) . . . . ?
C8 C9 C10 K1 -67.5(2) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
K1 C10 C11 C12 60.3(2) . . . . ?
C8 C7 C12 C11 -0.3(4) . . . . ?
B1 C7 C12 C11 -171.1(2) . . . . ?
K1 C7 C12 C11 -68.5(2) . . . . ?
C8 C7 C12 K1 68.14(18) . . . . ?
B1 C7 C12 K1 -102.7(2) . . . . ?
C10 C11 C12 C7 0.1(4) . . . . ?
C10 C11 C12 K1 -61.5(2) . . . . ?
C18 C13 C14 C15 1.5(4) . . . . ?
B1 C13 C14 C15 176.0(2) . . . . ?
K1 C13 C14 C15 72.0(2) 1_655 . . . ?
C18 C13 C14 K1 -70.56(18) . . . 1_655 ?
B1 C13 C14 K1 103.9(2) . . . 1_655 ?
C13 C14 C15 C16 -1.8(4) . . . . ?
K1 C14 C15 C16 60.0(2) 1_655 . . . ?
C14 C15 C16 O2 -178.7(2) . . . . ?
C14 C15 C16 C17 0.4(4) . . . . ?
O2 C16 C17 C18 -179.8(2) . . . . ?
C15 C16 C17 C18 1.2(4) . . . . ?
O2 C16 C17 K1 114.6(2) . . . 1_655 ?
C15 C16 C17 K1 -64.4(2) . . . 1_655 ?
C14 C13 C18 C17 0.2(3) . . . . ?
B1 C13 C18 C17 -174.2(2) . . . . ?
K1 C13 C18 C17 -79.6(2) 1_655 . . . ?
C14 C13 C18 K1 79.73(19) . . . 1_655 ?
B1 C13 C18 K1 -94.6(2) . . . 1_655 ?
C16 C17 C18 C13 -1.5(4) . . . . ?
K1 C17 C18 C13 76.7(2) 1_655 . . . ?
C16 C17 C18 K1 -78.1(2) . . . 1_655 ?
C24 C19 C20 C21 0.5(4) . . . . ?
B1 C19 C20 C21 171.9(2) . . . . ?
K1 C19 C20 C21 71.3(2) 1_655 . . . ?
C24 C19 C20 K1 -70.75(19) . . . 1_655 ?
B1 C19 C20 K1 100.7(2) . . . 1_655 ?
C19 C20 C21 C22 -1.0(4) . . . . ?
K1 C20 C21 C22 65.3(2) 1_655 . . . ?
C19 C20 C21 K1 -66.3(2) . . . 1_655 ?
C20 C21 C22 C23 0.6(4) . . . . ?
K1 C21 C22 C23 62.4(2) 1_655 . . . ?
C20 C21 C22 K1 -61.7(2) . . . 1_655 ?
C21 C22 C23 C24 0.1(4) . . . . ?
K1 C22 C23 C24 64.7(2) 1_655 . . . ?
C21 C22 C23 K1 -64.6(2) . . . 1_655 ?
C22 C23 C24 C19 -0.5(4) . . . . ?
K1 C23 C24 C19 69.9(2) 1_655 . . . ?
C22 C23 C24 K1 -70.5(2) . . . 1_655 ?
C20 C19 C24 C23 0.2(4) . . . . ?
B1 C19 C24 C23 -171.2(2) . . . . ?
K1 C19 C24 C23 -72.8(2) 1_655 . . . ?
C20 C19 C24 K1 72.99(19) . . . 1_655 ?
B1 C19 C24 K1 -98.4(2) . . . 1_655 ?
C18 C13 B1 C1 -154.6(2) . . . . ?
C14 C13 B1 C1 31.4(3) . . . . ?
K1 C13 B1 C1 127.01(16) 1_655 . . . ?
C18 C13 B1 C19 82.0(3) . . . . ?
C14 C13 B1 C19 -91.9(3) . . . . ?
K1 C13 B1 C19 3.63(19) 1_655 . . . ?
C18 C13 B1 C7 -40.6(3) . . . . ?
C14 C13 B1 C7 145.4(2) . . . . ?
K1 C13 B1 C7 -119.02(18) 1_655 . . . ?
C6 C1 B1 C13 -143.2(2) . . . . ?
C2 C1 B1 C13 45.3(3) . . . . ?
K1 C1 B1 C13 126.63(15) . . . . ?
C6 C1 B1 C19 -25.9(3) . . . . ?
C2 C1 B1 C19 162.6(2) . . . . ?
K1 C1 B1 C19 -116.04(18) . . . . ?
C6 C1 B1 C7 96.1(3) . . . . ?
C2 C1 B1 C7 -75.4(3) . . . . ?
K1 C1 B1 C7 6.0(2) . . . . ?
C24 C19 B1 C13 79.5(3) . . . . ?
C20 C19 B1 C13 -91.3(3) . . . . ?
K1 C19 B1 C13 -3.68(19) 1_655 . . . ?
C24 C19 B1 C1 -40.8(3) . . . . ?
C20 C19 B1 C1 148.4(2) . . . . ?
K1 C19 B1 C1 -124.02(18) 1_655 . . . ?
C24 C19 B1 C7 -157.2(2) . . . . ?
C20 C19 B1 C7 31.9(3) . . . . ?
K1 C19 B1 C7 119.54(17) 1_655 . . . ?
C12 C7 B1 C13 -30.8(3) . . . . ?
C8 C7 B1 C13 159.0(2) . . . . ?
K1 C7 B1 C13 -124.04(17) . . . . ?
C12 C7 B1 C1 87.5(3) . . . . ?
C8 C7 B1 C1 -82.7(3) . . . . ?
K1 C7 B1 C1 -5.7(2) . . . . ?
C12 C7 B1 C19 -149.0(2) . . . . ?
C8 C7 B1 C19 40.8(3) . . . . ?
K1 C7 B1 C19 117.76(17) . . . . ?
C5 C4 O1 C25 3.1(4) . . . . ?
C3 C4 O1 C25 -178.2(3) . . . . ?
K1 C4 O1 C25 99.3(3) . . . . ?
C17 C16 O2 C26 1.3(4) . . . . ?
C15 C16 O2 C26 -179.7(2) . . . . ?
