#------------------------------------------------------------------------------
#$Date: 2021-10-06 18:32:06 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269704 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/81/7708184.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_7708184
loop_
_publ_author_name
'Drescher, Wiebke'
'Kleeberg, Christian'
_publ_section_title
;
 N-H deprotonation of a diaminodialkoxido diborane(4) - a structural study
 on bifunctional Lewis acids/bases and their dimerisation to
 B(sp²)₂B(sp³)₂N₂
 six membered rings.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13149
_journal_page_last               13157
_journal_paper_doi               10.1039/d1dt02327f
_journal_volume                  50
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C16 H27 B2 N2 O3, 0.5 (C4 H8 O K), 0.5 (C8 H16 O2 K)'
_chemical_formula_sum            'C22 H39 B2 K N2 O4.5'
_chemical_formula_weight         464.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-24 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.857(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.5005(6)
_cell_length_b                   21.0732(9)
_cell_length_c                   11.8580(6)
_cell_measurement_reflns_used    15591
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.709
_cell_measurement_theta_min      4.102
_cell_volume                     2607.6(3)
_computing_cell_refinement
;
 CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
;
_computing_data_collection
;
 CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
;
_computing_data_reduction
;
 CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
;
_computing_molecular_graphics
;
 K. Brandenburg, 2016, Diamond 4.2.2, Crystal Impact GbR, Bonn, Germany.
;
_computing_publication_material
;
 Olex2 (Dolomanov et al., J. Appl. Cryst., 2009, 42, 339-341)
;
_computing_structure_refinement
;
 SHELXL-2014/7 (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_computing_structure_solution
;
 SHELXT (Ver. 2014/4) (G. M. Sheldrick, Acta Cryst., 2015, A71, 3--8)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction, Xcalibur, Atlas, Nova'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            34751
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.598
_diffrn_reflns_theta_min         4.109
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Nova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.025
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_recrystallization_method
;
 From a solution in THF layered with n-pentane at -40 deg C.
;
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.138
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details
;
 Flack x determined using 2182 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.020(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         5235
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0339
_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)+(0.0433P)²+1.0410P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0860
_reflns_Friedel_coverage         0.866
_reflns_Friedel_fraction_full    0.924
_reflns_Friedel_fraction_max     0.910
_reflns_number_gt                5013
_reflns_number_total             5235
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02327f2.cif
_cod_data_source_block           wo1wo
_cod_depositor_comments
'Adding full bibliography for 7708180--7708186.cif.'
_cod_original_cell_volume        2607.6(2)
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C22 H39 B2 K N2 O4.50'
_cod_database_code               7708184
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, 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 0.6120(3) 0.68028(15) 0.1869(3) 0.0341(6) Uani 1 1 d . . . . .
K1 K 0.500000 0.42149(4) 0.000000 0.03537(19) Uani 1 2 d S T P . .
B1 B 0.7118(3) 0.58055(16) 0.2145(3) 0.0282(6) Uani 1 1 d . . . . .
O1 O 0.59751(16) 0.47168(10) 0.21926(16) 0.0283(4) Uani 1 1 d . . . . .
N1 N 0.5926(2) 0.61500(12) 0.1753(2) 0.0327(5) Uani 1 1 d . . . . .
H1 H 0.519(4) 0.6024(19) 0.154(4) 0.043(10) Uiso 1 1 d . . . . .
N2 N 0.8057(2) 0.63188(11) 0.2514(2) 0.0284(4) Uani 1 1 d . . . . .
H2 H 0.890(4) 0.6326(19) 0.270(3) 0.041(9) Uiso 1 1 d . . . . .
B2 B 0.7199(3) 0.49817(15) 0.2203(3) 0.0259(6) Uani 1 1 d . . . . .
K2 K 1.000000 0.54874(4) 0.500000 0.02913(17) Uani 1 2 d S T P . .
C2 C 0.5282(3) 0.73053(17) 0.1653(3) 0.0459(7) Uani 1 1 d . . . . .
H2A H 0.438404 0.723534 0.132942 0.055 Uiso 1 1 calc R U . . .
O2 O 0.82017(16) 0.47579(9) 0.34403(16) 0.0277(4) Uani 1 1 d . . . . .
C3 C 0.5784(4) 0.79170(17) 0.1921(4) 0.0508(8) Uani 1 1 d . . . . .
H3 H 0.522068 0.826683 0.178883 0.061 Uiso 1 1 calc R U . . .
O3 O 0.72690(17) 0.46509(9) 0.11287(16) 0.0277(4) Uani 1 1 d . . . . .
C4 C 0.7096(3) 0.80237(16) 0.2378(3) 0.0432(7) Uani 1 1 d . . . . .
H4 H 0.741572 0.844528 0.254544 0.052 Uiso 1 1 calc R U . . .
O4 O 0.89147(18) 0.62883(10) 0.62361(18) 0.0357(4) Uani 1 1 d . . . . .
C5 C 0.7947(3) 0.75194(14) 0.2594(3) 0.0366(6) Uani 1 1 d . . . . .
H5 H 0.884384 0.759162 0.290619 0.044 Uiso 1 1 calc R U . . .
C6 C 0.7450(3) 0.69071(14) 0.2339(2) 0.0299(5) Uani 1 1 d . . . . .
C7 C 0.6232(3) 0.44732(15) 0.3392(2) 0.0332(6) Uani 1 1 d . . . . .
C8 C 0.7661(2) 0.42582(15) 0.3881(2) 0.0325(5) Uani 1 1 d . . . . .
C9 C 0.5304(3) 0.39336(18) 0.3273(3) 0.0443(7) Uani 1 1 d . . . . .
H9A H 0.443475 0.410434 0.299825 0.066 Uiso 1 1 calc R U . . .
H9B H 0.555833 0.372535 0.408092 0.066 Uiso 1 1 calc R U . . .
H9C H 0.532111 0.362431 0.266301 0.066 Uiso 1 1 calc R U . . .
C10 C 0.6050(3) 0.50032(18) 0.4173(3) 0.0417(7) Uani 1 1 d . . . . .
H10A H 0.670965 0.532814 0.432714 0.063 Uiso 1 1 calc R U . . .
H10B H 0.612388 0.483006 0.496706 0.063 Uiso 1 1 calc R U . . .
H10C H 0.520056 0.519319 0.372766 0.063 Uiso 1 1 calc R U . . .
C11 C 0.7806(3) 0.36270(15) 0.3321(3) 0.0406(7) Uani 1 1 d . . . . .
H11A H 0.730300 0.363749 0.241808 0.061 Uiso 1 1 calc R U . . .
H11B H 0.749645 0.328178 0.367711 0.061 Uiso 1 1 calc R U . . .
H11C H 0.871067 0.355653 0.350787 0.061 Uiso 1 1 calc R U . . .
C12 C 0.8356(3) 0.42231(19) 0.5292(3) 0.0426(7) Uani 1 1 d . . . . .
H12A H 0.830320 0.463525 0.565041 0.064 Uiso 1 1 calc R U . . .
H12B H 0.925772 0.411389 0.553226 0.064 Uiso 1 1 calc R U . . .
H12C H 0.795583 0.389744 0.560221 0.064 Uiso 1 1 calc R U . . .
C13 C 0.8060(2) 0.48286(13) 0.0527(2) 0.0273(5) Uani 1 1 d . . . . .
C14 C 0.7441(3) 0.53744(14) -0.0379(2) 0.0330(6) Uani 1 1 d . . . . .
H14A H 0.735377 0.574415 0.008139 0.050 Uiso 1 1 calc R U . . .
H14B H 0.659221 0.524348 -0.099103 0.050 Uiso 1 1 calc R U . . .
H14C H 0.798007 0.548530 -0.080608 0.050 Uiso 1 1 calc R U . . .
C15 C 0.8122(2) 0.42467(16) -0.0207(2) 0.0332(5) Uani 1 1 d . . . . .
H15A H 0.849496 0.389081 0.036343 0.050 Uiso 1 1 calc R U . . .
H15B H 0.865490 0.434068 -0.064952 0.050 Uiso 1 1 calc R U . . .
H15C H 0.725522 0.413417 -0.080839 0.050 Uiso 1 1 calc R U . . .
C16 C 0.9405(3) 0.50060(16) 0.1463(3) 0.0337(6) Uani 1 1 d . . . . .
H16A H 0.936405 0.538662 0.191975 0.051 Uiso 1 1 calc R U . . .
H16B H 0.994475 0.509063 0.102355 0.051 Uiso 1 1 calc R U . . .
H16C H 0.977194 0.465487 0.204788 0.051 Uiso 1 1 calc R U . . .
C17 C 0.8429(3) 0.68784(16) 0.5589(3) 0.0411(7) Uani 1 1 d . . . . .
H17A H 0.865597 0.692438 0.487501 0.049 Uiso 1 1 calc R U . . .
H17B H 0.877771 0.724505 0.615327 0.049 Uiso 1 1 calc R U . . .
C18 C 0.6992(3) 0.68321(17) 0.5152(3) 0.0449(7) Uani 1 1 d . . . . .
H18A H 0.659632 0.657233 0.438813 0.054 Uiso 1 1 calc R U . . .
H18B H 0.658782 0.725706 0.499585 0.054 Uiso 1 1 calc R U . . .
C19 C 0.6889(3) 0.6509(2) 0.6252(3) 0.0531(9) Uani 1 1 d . . . . .
H19A H 0.686702 0.682633 0.685813 0.064 Uiso 1 1 calc R U . . .
H19B H 0.610701 0.624432 0.597530 0.064 Uiso 1 1 calc R U . . .
C20 C 0.8086(3) 0.61008(16) 0.6820(3) 0.0383(6) Uani 1 1 d . . . . .
H20A H 0.852051 0.616997 0.772900 0.046 Uiso 1 1 calc R U . . .
H20B H 0.786046 0.564596 0.666374 0.046 Uiso 1 1 calc R U . . .
O5 O 0.5075(16) 0.3004(3) 0.0217(11) 0.075(4) Uani 0.5 1 d D . P A -1
C21 C 0.3916(10) 0.2596(6) -0.0182(10) 0.051(3) Uani 0.5 1 d D . P A -1
H21A H 0.341773 0.268570 0.030734 0.061 Uiso 0.5 1 calc R U P A -1
H21B H 0.335636 0.265061 -0.107676 0.061 Uiso 0.5 1 calc R U P A -1
C22 C 0.448(3) 0.1959(7) 0.008(3) 0.105(9) Uani 0.5 1 d D . P A -1
H22A H 0.384742 0.163124 -0.039467 0.126 Uiso 0.5 1 calc R U P A -1
H22B H 0.482347 0.185906 0.097843 0.126 Uiso 0.5 1 calc R U P A -1
C23 C 0.554(3) 0.2010(8) -0.035(3) 0.115(10) Uani 0.5 1 d D . P A -1
H23A H 0.624475 0.171132 0.012074 0.137 Uiso 0.5 1 calc R U P A -1
H23B H 0.521566 0.191203 -0.124433 0.137 Uiso 0.5 1 calc R U P A -1
C24 C 0.599(2) 0.2664(10) -0.011(2) 0.137(10) Uani 0.5 1 d D . P A -1
H24A H 0.685935 0.268197 0.058875 0.164 Uiso 0.5 1 calc R U P A -1
H24B H 0.603471 0.285244 -0.085286 0.164 Uiso 0.5 1 calc R U P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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 N1 132.0(3) . . ?
C2 C1 C6 120.7(3) . . ?
N1 C1 C6 107.2(2) . . ?
O3 K1 O3 137.78(10) 2_655 . ?
O3 K1 O5 113.3(4) 2_655 . ?
O3 K1 O5 108.8(4) . . ?
O3 K1 O1 107.21(6) 2_655 . ?
O3 K1 O1 53.81(5) . . ?
O5 K1 O1 108.9(3) . . ?
O3 K1 O1 53.81(5) 2_655 2_655 ?
O3 K1 O1 107.21(6) . 2_655 ?
O5 K1 O1 119.4(3) . 2_655 ?
O1 K1 O1 131.70(10) . 2_655 ?
O3 K1 B2 26.93(6) 2_655 2_655 ?
O3 K1 B2 121.90(7) . 2_655 ?
O5 K1 B2 124.4(3) . 2_655 ?
O1 K1 B2 118.25(7) . 2_655 ?
O1 K1 B2 27.65(6) 2_655 2_655 ?
O3 K1 B2 121.90(7) 2_655 . ?
O3 K1 B2 26.93(6) . . ?
O5 K1 B2 116.0(3) . . ?
O1 K1 B2 27.65(6) . . ?
O1 K1 B2 118.25(7) 2_655 . ?
B2 K1 B2 119.46(11) 2_655 . ?
O3 K1 C24 126.7(4) 2_655 . ?
O3 K1 C24 94.5(4) . . ?
O5 K1 C24 21.8(4) . . ?
O1 K1 C24 114.2(4) . . ?
O1 K1 C24 111.0(4) 2_655 . ?
B2 K1 C24 127.0(4) 2_655 . ?
B2 K1 C24 110.1(4) . . ?
N1 B1 N2 101.9(2) . . ?
N1 B1 B2 122.9(2) . . ?
N2 B1 B2 135.0(2) . . ?
C7 O1 B2 108.91(19) . . ?
C7 O1 K1 132.72(17) . . ?
B2 O1 K1 99.70(13) . . ?
C1 N1 B1 112.0(2) . . ?
C1 N1 H1 117(3) . . ?
B1 N1 H1 131(3) . . ?
C6 N2 B1 110.7(2) . . ?
C6 N2 H2 116(3) . . ?
B1 N2 H2 132(3) . . ?
O3 B2 O1 101.9(2) . . ?
O3 B2 O2 113.1(2) . . ?
O1 B2 O2 102.78(19) . . ?
O3 B2 B1 117.2(2) . . ?
O1 B2 B1 109.6(2) . . ?
O2 B2 B1 110.9(2) . . ?
O3 B2 K1 51.12(11) . . ?
O1 B2 K1 52.65(11) . . ?
O2 B2 K1 130.74(17) . . ?
B1 B2 K1 117.41(17) . . ?
O2 K2 O2 108.03(9) 2_756 . ?
O2 K2 O4 108.97(6) 2_756 2_756 ?
O2 K2 O4 111.84(5) . 2_756 ?
O2 K2 O4 111.84(5) 2_756 . ?
O2 K2 O4 108.97(6) . . ?
O4 K2 O4 107.22(9) 2_756 . ?
O2 K2 N2 69.42(6) 2_756 2_756 ?
O2 K2 N2 165.10(5) . 2_756 ?
O4 K2 N2 82.42(6) 2_756 2_756 ?
O4 K2 N2 60.73(6) . 2_756 ?
O2 K2 C12 45.32(6) 2_756 2_756 ?
O2 K2 C12 76.91(7) . 2_756 ?
O4 K2 C12 91.69(8) 2_756 2_756 ?
O4 K2 C12 155.39(7) . 2_756 ?
N2 K2 C12 107.98(6) 2_756 2_756 ?
O2 K2 H2 151.9(7) 2_756 . ?
O2 K2 H2 78.5(7) . . ?
O4 K2 H2 45.7(7) 2_756 . ?
O4 K2 H2 90.5(7) . . ?
N2 K2 H2 110.9(7) 2_756 . ?
C12 K2 H2 114.1(7) 2_756 . ?
C1 C2 C3 118.5(3) . . ?
C1 C2 H2A 120.8 . . ?
C3 C2 H2A 120.8 . . ?
C8 O2 B2 108.25(19) . . ?
C8 O2 K2 120.72(14) . . ?
B2 O2 K2 123.84(15) . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C13 O3 B2 125.7(2) . . ?
C13 O3 K1 124.11(14) . . ?
B2 O3 K1 101.95(13) . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C17 O4 C20 107.7(2) . . ?
C17 O4 K2 113.11(16) . . ?
C20 O4 K2 127.14(18) . . ?
C6 C5 C4 118.3(3) . . ?
C6 C5 H5 120.9 . . ?
C4 C5 H5 120.9 . . ?
C5 C6 N2 131.1(3) . . ?
C5 C6 C1 120.7(3) . . ?
N2 C6 C1 108.2(2) . . ?
O1 C7 C10 108.7(2) . . ?
O1 C7 C9 109.5(2) . . ?
C10 C7 C9 109.5(2) . . ?
O1 C7 C8 102.72(19) . . ?
C10 C7 C8 112.3(2) . . ?
C9 C7 C8 113.8(3) . . ?
O2 C8 C12 109.2(2) . . ?
O2 C8 C11 109.8(2) . . ?
C12 C8 C11 109.4(3) . . ?
O2 C8 C7 101.7(2) . . ?
C12 C8 C7 114.0(2) . . ?
C11 C8 C7 112.4(2) . . ?
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 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O3 C13 C15 105.6(2) . . ?
O3 C13 C16 111.5(2) . . ?
C15 C13 C16 109.7(2) . . ?
O3 C13 C14 110.0(2) . . ?
C15 C13 C14 108.9(2) . . ?
C16 C13 C14 110.9(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C17 C18 104.4(3) . . ?
O4 C17 H17A 110.9 . . ?
C18 C17 H17A 110.9 . . ?
O4 C17 H17B 110.9 . . ?
C18 C17 H17B 110.9 . . ?
H17A C17 H17B 108.9 . . ?
C17 C18 C19 101.7(2) . . ?
C17 C18 H18A 111.4 . . ?
C19 C18 H18A 111.4 . . ?
C17 C18 H18B 111.4 . . ?
C19 C18 H18B 111.4 . . ?
H18A C18 H18B 109.3 . . ?
C20 C19 C18 104.6(2) . . ?
C20 C19 H19A 110.8 . . ?
C18 C19 H19A 110.8 . . ?
C20 C19 H19B 110.8 . . ?
C18 C19 H19B 110.8 . . ?
H19A C19 H19B 108.9 . . ?
O4 C20 C19 106.8(3) . . ?
O4 C20 H20A 110.4 . . ?
C19 C20 H20A 110.4 . . ?
O4 C20 H20B 110.4 . . ?
C19 C20 H20B 110.4 . . ?
H20A C20 H20B 108.6 . . ?
C24 O5 C21 106.5(9) . . ?
C24 O5 K1 117.5(11) . . ?
C21 O5 K1 123.9(9) . . ?
C22 C21 O5 101.8(10) . . ?
C22 C21 H21A 111.4 . . ?
O5 C21 H21A 111.4 . . ?
C22 C21 H21B 111.4 . . ?
O5 C21 H21B 111.4 . . ?
H21A C21 H21B 109.3 . . ?
C21 C22 C23 102.2(13) . . ?
C21 C22 H22A 111.3 . . ?
C23 C22 H22A 111.3 . . ?
C21 C22 H22B 111.3 . . ?
C23 C22 H22B 111.3 . . ?
H22A C22 H22B 109.2 . . ?
C24 C23 C22 105.9(13) . . ?
C24 C23 H23A 110.6 . . ?
C22 C23 H23A 110.6 . . ?
C24 C23 H23B 110.6 . . ?
C22 C23 H23B 110.6 . . ?
H23A C23 H23B 108.7 . . ?
O5 C24 C23 106.2(12) . . ?
C23 C24 K1 143.0(13) . . ?
O5 C24 H24A 110.5 . . ?
C23 C24 H24A 110.5 . . ?
K1 C24 H24A 99.5 . . ?
O5 C24 H24B 110.5 . . ?
C23 C24 H24B 110.5 . . ?
K1 C24 H24B 78.2 . . ?
H24A C24 H24B 108.7 . . ?
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 1.381(4) . ?
C1 N1 1.391(4) . ?
C1 C6 1.407(4) . ?
K1 O3 2.5512(18) 2_655 ?
K1 O3 2.5512(18) . ?
K1 O5 2.561(7) . ?
K1 O1 2.5856(18) . ?
K1 O1 2.5856(18) 2_655 ?
B1 N1 1.444(4) . ?
B1 N2 1.460(4) . ?
B1 B2 1.738(5) . ?
O1 C7 1.421(3) . ?
O1 B2 1.509(3) . ?
N1 H1 0.82(4) . ?
N2 C6 1.395(4) . ?
N2 H2 0.90(4) . ?
B2 O3 1.484(3) . ?
B2 O2 1.511(4) . ?
K2 O2 2.6163(19) 2_756 ?
K2 O2 2.6164(19) . ?
K2 O4 2.845(2) 2_756 ?
K2 O4 2.845(2) . ?
C2 C3 1.393(5) . ?
C2 H2A 0.9500 . ?
O2 C8 1.429(3) . ?
C3 C4 1.390(5) . ?
C3 H3 0.9500 . ?
O3 C13 1.422(3) . ?
C4 C5 1.394(5) . ?
C4 H4 0.9500 . ?
O4 C17 1.445(4) . ?
O4 C20 1.449(3) . ?
C5 C6 1.392(4) . ?
C5 H5 0.9500 . ?
C7 C10 1.520(4) . ?
C7 C9 1.525(4) . ?
C7 C8 1.562(4) . ?
C8 C12 1.523(4) . ?
C8 C11 1.527(5) . ?
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 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.523(4) . ?
C13 C16 1.523(4) . ?
C13 C14 1.530(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.512(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.520(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.519(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
O5 C24 1.456(14) . ?
O5 C21 1.487(12) . ?
C21 C22 1.466(15) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.510(12) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.458(15) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 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
C2 C1 N1 B1 -177.3(3) . . . . ?
C6 C1 N1 B1 0.1(3) . . . . ?
N2 B1 N1 C1 0.1(3) . . . . ?
B2 B1 N1 C1 175.8(2) . . . . ?
N1 B1 N2 C6 -0.4(3) . . . . ?
B2 B1 N2 C6 -175.3(3) . . . . ?
C7 O1 B2 O3 127.2(2) . . . . ?
K1 O1 B2 O3 -14.7(2) . . . . ?
C7 O1 B2 O2 9.9(3) . . . . ?
K1 O1 B2 O2 -131.97(16) . . . . ?
C7 O1 B2 B1 -108.1(2) . . . . ?
K1 O1 B2 B1 110.09(18) . . . . ?
C7 O1 B2 K1 141.8(2) . . . . ?
N1 B1 B2 O3 97.6(3) . . . . ?
N2 B1 B2 O3 -88.4(4) . . . . ?
N1 B1 B2 O1 -17.8(3) . . . . ?
N2 B1 B2 O1 156.3(3) . . . . ?
N1 B1 B2 O2 -130.5(2) . . . . ?
N2 B1 B2 O2 43.5(4) . . . . ?
N1 B1 B2 K1 39.5(3) . . . . ?
N2 B1 B2 K1 -146.5(2) . . . . ?
N1 C1 C2 C3 176.6(3) . . . . ?
C6 C1 C2 C3 -0.5(5) . . . . ?
O3 B2 O2 C8 -92.2(2) . . . . ?
O1 B2 O2 C8 16.8(3) . . . . ?
B1 B2 O2 C8 133.8(2) . . . . ?
K1 B2 O2 C8 -34.4(3) . . . . ?
O3 B2 O2 K2 117.48(19) . . . . ?
O1 B2 O2 K2 -133.48(15) . . . . ?
B1 B2 O2 K2 -16.5(3) . . . . ?
K1 B2 O2 K2 175.25(9) . . . . ?
C1 C2 C3 C4 0.9(6) . . . . ?
O1 B2 O3 C13 164.1(2) . . . . ?
O2 B2 O3 C13 -86.3(3) . . . . ?
B1 B2 O3 C13 44.6(3) . . . . ?
K1 B2 O3 C13 149.1(3) . . . . ?
O1 B2 O3 K1 15.0(2) . . . . ?
O2 B2 O3 K1 124.58(17) . . . . ?
B1 B2 O3 K1 -104.5(2) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
C4 C5 C6 N2 -176.5(3) . . . . ?
C4 C5 C6 C1 0.4(4) . . . . ?
B1 N2 C6 C5 177.7(3) . . . . ?
B1 N2 C6 C1 0.5(3) . . . . ?
C2 C1 C6 C5 -0.2(4) . . . . ?
N1 C1 C6 C5 -177.9(2) . . . . ?
C2 C1 C6 N2 177.4(3) . . . . ?
N1 C1 C6 N2 -0.4(3) . . . . ?
B2 O1 C7 C10 89.1(2) . . . . ?
K1 O1 C7 C10 -146.93(18) . . . . ?
B2 O1 C7 C9 -151.3(2) . . . . ?
K1 O1 C7 C9 -27.4(3) . . . . ?
B2 O1 C7 C8 -30.0(3) . . . . ?
K1 O1 C7 C8 93.9(2) . . . . ?
B2 O2 C8 C12 -155.0(2) . . . . ?
K2 O2 C8 C12 -3.6(3) . . . . ?
B2 O2 C8 C11 85.0(3) . . . . ?
K2 O2 C8 C11 -123.62(19) . . . . ?
B2 O2 C8 C7 -34.2(3) . . . . ?
K2 O2 C8 C7 117.15(17) . . . . ?
O1 C7 C8 O2 39.5(3) . . . . ?
C10 C7 C8 O2 -77.1(3) . . . . ?
C9 C7 C8 O2 157.8(2) . . . . ?
O1 C7 C8 C12 156.9(3) . . . . ?
C10 C7 C8 C12 40.3(4) . . . . ?
C9 C7 C8 C12 -84.9(3) . . . . ?
O1 C7 C8 C11 -77.8(3) . . . . ?
C10 C7 C8 C11 165.6(2) . . . . ?
C9 C7 C8 C11 40.4(3) . . . . ?
B2 O3 C13 C15 162.3(2) . . . . ?
K1 O3 C13 C15 -55.0(2) . . . . ?
B2 O3 C13 C16 43.2(3) . . . . ?
K1 O3 C13 C16 -174.12(17) . . . . ?
B2 O3 C13 C14 -80.4(3) . . . . ?
K1 O3 C13 C14 62.3(3) . . . . ?
C20 O4 C17 C18 -33.1(3) . . . . ?
K2 O4 C17 C18 112.4(2) . . . . ?
O4 C17 C18 C19 38.7(3) . . . . ?
C17 C18 C19 C20 -29.9(4) . . . . ?
C17 O4 C20 C19 13.6(3) . . . . ?
K2 O4 C20 C19 -125.7(2) . . . . ?
C18 C19 C20 O4 11.0(4) . . . . ?
C24 O5 C21 C22 36.0(19) . . . . ?
K1 O5 C21 C22 177.1(14) . . . . ?
O5 C21 C22 C23 -41.1(14) . . . . ?
C21 C22 C23 C24 32.6(19) . . . . ?
C21 O5 C24 C23 -16(2) . . . . ?
K1 O5 C24 C23 -159.6(19) . . . . ?
C21 O5 C24 K1 144.0(15) . . . . ?
C22 C23 C24 O5 -10(2) . . . . ?
C22 C23 C24 K1 -33(4) . . . . ?
