#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:06:11 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178617 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/28/4072854.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_4072854
loop_
_publ_author_name
'Ly, Hanh V.'
'Forster, Taryn D.'
'Corrente, Andrea M.'
'Eisler, Dana J.'
'Konu, Jari'
'Parvez, Masood'
'Roesler, Roland'
_publ_section_title
;
 Alkali-Metal Sandwich Complexes of a 1,2-Diaza-3,5-diborolyl Ligand
 Featuring η1, η2, η3, and η4Coordination Modes
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1750
_journal_paper_doi               10.1021/om061091x
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C28 H43 B2 K N2 O2'
_chemical_formula_weight         500.36
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           7
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.06(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.852(7)
_cell_length_b                   6.165(2)
_cell_length_c                   20.203(13)
_cell_measurement_temperature    173(2)
_cell_volume                     1467.9(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            5827
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.9918
_exptl_absorpt_correction_T_min  0.9599
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3335
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0800P)²+0.0620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1439
_reflns_number_gt                2245
_reflns_number_total             3335
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om061091xsi20061130_020826.cif
_cod_data_source_block           4b
_cod_database_code               4072854
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, z+1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
K1 K 0.35986(8) -0.00953(13) 0.65788(5) 0.0446(3) Uani 1 1 d .
O1 O 0.1540(3) -0.0187(5) 0.58370(19) 0.0596(9) Uani 1 1 d .
O2 O 0.4274(3) 0.0158(5) 0.52861(18) 0.0653(11) Uani 1 1 d .
N1 N 0.4990(3) 0.5229(5) 0.78840(16) 0.0342(7) Uani 1 1 d .
N2 N 0.3900(3) 0.4519(5) 0.80777(16) 0.0346(7) Uani 1 1 d .
C1 C 0.3693(4) 0.4880(5) 0.6879(2) 0.0335(9) Uani 1 1 d .
C2 C 0.3170(4) 0.4942(6) 0.6155(2) 0.0448(11) Uani 1 1 d .
H21 H 0.2863 0.3510 0.6026 0.054 Uiso 1 1 calc R
H22 H 0.3754 0.5339 0.5867 0.054 Uiso 1 1 calc R
H23 H 0.2558 0.6019 0.6106 0.054 Uiso 1 1 calc R
C3 C 0.5954(4) 0.4281(7) 0.8310(2) 0.0388(9) Uani 1 1 d .
H3 H 0.5690 0.4133 0.8741 0.047 Uiso 1 1 d R
C4 C 0.6973(4) 0.5743(7) 0.8377(3) 0.0492(11) Uani 1 1 d .
H4A H 0.7574 0.5075 0.8662 0.059 Uiso 1 1 d R
H4B H 0.7213 0.5954 0.7943 0.059 Uiso 1 1 d R
H4C H 0.6788 0.7120 0.8560 0.059 Uiso 1 1 d R
C5 C 0.6222(4) 0.2008(6) 0.8105(2) 0.0465(11) Uani 1 1 d .
H5A H 0.6849 0.1444 0.8394 0.056 Uiso 1 1 d R
H5B H 0.5571 0.1096 0.8128 0.056 Uiso 1 1 d R
H5C H 0.6419 0.2038 0.7656 0.056 Uiso 1 1 d R
C6 C 0.3649(4) 0.5506(6) 0.8709(2) 0.0368(9) Uani 1 1 d .
H6 H 0.4358 0.5562 0.8986 0.044 Uiso 1 1 d R
C7 C 0.3179(4) 0.7793(6) 0.8615(2) 0.0470(11) Uani 1 1 d .
H7A H 0.3032 0.8384 0.9037 0.056 Uiso 1 1 d R
H7B H 0.3720 0.8691 0.8422 0.056 Uiso 1 1 d R
H7C H 0.2486 0.7743 0.8323 0.056 Uiso 1 1 d R
C8 C 0.2864(5) 0.4120(8) 0.9073(2) 0.0540(12) Uani 1 1 d .
H8A H 0.2720 0.4812 0.9482 0.065 Uiso 1 1 d R
H8B H 0.2162 0.3937 0.8796 0.065 Uiso 1 1 d R
H8C H 0.3205 0.2727 0.9169 0.065 Uiso 1 1 d R
C9 C 0.5932(4) 0.5802(6) 0.6754(2) 0.0379(9) Uani 1 1 d .
C10 C 0.6496(4) 0.7797(7) 0.6767(2) 0.0434(10) Uani 1 1 d .
H10 H 0.6293 0.8911 0.7064 0.052 Uiso 1 1 d R
C11 C 0.7363(4) 0.8269(7) 0.6368(2) 0.0474(11) Uani 1 1 d .
H11 H 0.7714 0.9674 0.6389 0.057 Uiso 1 1 d R
C12 C 0.7687(4) 0.6740(8) 0.5935(2) 0.0500(11) Uani 1 1 d .
H12 H 0.8300 0.7054 0.5676 0.060 Uiso 1 1 d R
C13 C 0.7161(4) 0.4749(7) 0.5897(2) 0.0496(12) Uani 1 1 d .
H13 H 0.7375 0.3679 0.5589 0.059 Uiso 1 1 d R
C14 C 0.6292(4) 0.4276(7) 0.6291(2) 0.0421(10) Uani 1 1 d .
H14 H 0.5940 0.2874 0.6246 0.051 Uiso 1 1 d R
C15 C 0.1783(3) 0.3996(6) 0.7500(2) 0.0363(9) Uani 1 1 d .
C16 C 0.0959(4) 0.5527(7) 0.7275(2) 0.0496(11) Uani 1 1 d .
H16 H 0.1184 0.6936 0.7135 0.059 Uiso 1 1 d R
C17 C -0.0187(5) 0.5124(9) 0.7263(3) 0.0666(16) Uani 1 1 d .
H17 H -0.0727 0.6219 0.7108 0.080 Uiso 1 1 d R
C18 C -0.0567(4) 0.3122(10) 0.7462(3) 0.0680(16) Uani 1 1 d .
H18 H -0.1365 0.2845 0.7456 0.082 Uiso 1 1 d R
C19 C 0.0222(4) 0.1570(10) 0.7674(3) 0.0637(14) Uani 1 1 d .
H19 H -0.0029 0.0172 0.7808 0.076 Uiso 1 1 d R
C20 C 0.1362(4) 0.1977(7) 0.7692(2) 0.0477(11) Uani 1 1 d .
H20 H 0.1884 0.0851 0.7846 0.057 Uiso 1 1 d R
C21 C 0.0507(5) 0.0867(11) 0.5956(3) 0.0649(14) Uani 1 1 d .
H21A H 0.0680 0.2132 0.6225 0.078 Uiso 1 1 d R
H21B H 0.0048 -0.0106 0.6185 0.078 Uiso 1 1 d R
C22 C -0.0049(6) 0.1523(12) 0.5307(3) 0.091(2) Uani 1 1 d .
H22A H -0.0005 0.3065 0.5249 0.109 Uiso 1 1 d R
H22B H -0.0831 0.1091 0.5283 0.109 Uiso 1 1 d R
C23 C 0.0525(7) 0.0338(16) 0.4797(4) 0.121(4) Uani 1 1 d .
H23A H 0.0909 0.1373 0.4546 0.146 Uiso 1 1 d R
H23B H -0.0023 -0.0441 0.4504 0.146 Uiso 1 1 d R
C24 C 0.1322(6) -0.1124(11) 0.5179(3) 0.0805(19) Uani 1 1 d .
H24A H 0.1005 -0.2546 0.5217 0.097 Uiso 1 1 d R
H24B H 0.2022 -0.1230 0.4983 0.097 Uiso 1 1 d R
C25 C 0.4952(5) -0.1424(8) 0.5010(3) 0.0627(14) Uani 1 1 d .
H25A H 0.4473 -0.2481 0.4771 0.075 Uiso 1 1 d R
H25B H 0.5427 -0.2127 0.5360 0.075 Uiso 1 1 d R
C26 C 0.5613(8) -0.0222(13) 0.4553(4) 0.113(3) Uani 1 1 d .
H26A H 0.5737 -0.1125 0.4181 0.136 Uiso 1 1 d R
H26B H 0.6330 0.0167 0.4789 0.136 Uiso 1 1 d R
C27 C 0.4907(9) 0.1738(15) 0.4362(5) 0.138(4) Uani 1 1 d .
H27A H 0.4594 0.1584 0.3906 0.165 Uiso 1 1 d R
H27B H 0.5371 0.3016 0.4408 0.165 Uiso 1 1 d R
C28 C 0.4087(7) 0.1786(12) 0.4782(4) 0.106(3) Uani 1 1 d .
H28A H 0.4079 0.3186 0.4989 0.127 Uiso 1 1 d R
H28B H 0.3366 0.1524 0.4531 0.127 Uiso 1 1 d R
B1 B 0.4888(4) 0.5317(6) 0.7156(2) 0.0334(10) Uani 1 1 d .
B2 B 0.3094(4) 0.4452(6) 0.7476(2) 0.0326(9) 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'
N N 0.0061 0.0033 '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
O1 K1 O2 79.46(13) . .
O1 K1 C1 97.98(10) . .
O2 K1 C1 96.77(11) . .
O1 K1 C1 95.57(11) . 1_545
O2 K1 C1 103.02(10) . 1_545
C1 K1 C1 157.75(15) . 1_545
O1 K1 C2 74.08(11) . 1_545
O2 K1 C2 81.81(11) . 1_545
C1 K1 C2 172.06(11) . 1_545
C1 K1 C2 27.82(11) 1_545 1_545
O1 K1 B1 121.38(11) . 1_545
O2 K1 B1 101.82(11) . 1_545
C1 K1 B1 138.74(11) . 1_545
C1 K1 B1 26.18(11) 1_545 1_545
C2 K1 B1 48.94(12) 1_545 1_545
O1 K1 B2 96.41(11) . .
O2 K1 B2 121.87(11) . .
C1 K1 B2 25.70(11) . .
C1 K1 B2 134.92(11) 1_545 .
C2 K1 B2 153.09(13) 1_545 .
B1 K1 B2 127.10(12) 1_545 .
C21 O1 C24 105.3(4) . .
C21 O1 K1 129.1(3) . .
C24 O1 K1 125.1(3) . .
C25 O2 C28 104.8(4) . .
C25 O2 K1 123.8(3) . .
C28 O2 K1 131.4(3) . .
N2 N1 B1 107.4(3) . .
N2 N1 C3 112.2(3) . .
B1 N1 C3 125.3(3) . .
N1 N2 B2 107.7(3) . .
N1 N2 C6 112.0(3) . .
B2 N2 C6 123.9(3) . .
B2 C1 B1 104.2(4) . .
B2 C1 C2 126.9(4) . .
B1 C1 C2 128.8(4) . .
B2 C1 K1 88.5(2) . .
B1 C1 K1 105.3(2) . .
C2 C1 K1 80.6(2) . .
B2 C1 K1 108.7(2) . 1_565
B1 C1 K1 84.7(2) . 1_565
C2 C1 K1 77.8(2) . 1_565
K1 C1 K1 157.75(15) . 1_565
C1 C2 K1 74.4(2) . 1_565
C1 C2 H21 109.5 . .
K1 C2 H21 167.4 1_565 .
C1 C2 H22 109.5 . .
K1 C2 H22 79.5 1_565 .
H21 C2 H22 109.5 . .
C1 C2 H23 109.5 . .
K1 C2 H23 58.3 1_565 .
H21 C2 H23 109.5 . .
H22 C2 H23 109.5 . .
N1 C3 C4 112.4(3) . .
N1 C3 C5 112.4(3) . .
C4 C3 C5 113.1(4) . .
N1 C3 H3 105.0 . .
C4 C3 H3 108.2 . .
C5 C3 H3 105.1 . .
C3 C4 H4A 109.6 . .
C3 C4 H4B 108.2 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 110.6 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C3 C5 H5A 109.9 . .
C3 C5 H5B 109.7 . .
H5A C5 H5B 109.5 . .
C3 C5 H5C 108.7 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N2 C6 C8 112.3(3) . .
N2 C6 C7 112.3(3) . .
C8 C6 C7 110.4(4) . .
N2 C6 H6 106.0 . .
C8 C6 H6 106.4 . .
C7 C6 H6 109.0 . .
C6 C7 H7A 109.8 . .
C6 C7 H7B 109.6 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.0 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C6 C8 H8A 110.0 . .
C6 C8 H8B 108.8 . .
H8A C8 H8B 109.5 . .
C6 C8 H8C 109.6 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C9 C14 114.8(4) . .
C10 C9 B1 123.7(4) . .
C14 C9 B1 121.2(4) . .
C9 C10 C11 123.3(4) . .
C9 C10 H10 119.4 . .
C11 C10 H10 117.3 . .
C12 C11 C10 119.8(4) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.2 . .
C11 C12 C13 119.6(4) . .
C11 C12 H12 119.3 . .
C13 C12 H12 121.0 . .
C12 C13 C14 120.8(4) . .
C12 C13 H13 120.0 . .
C14 C13 H13 119.2 . .
C13 C14 C9 121.7(4) . .
C13 C14 H14 118.2 . .
C9 C14 H14 120.0 . .
C16 C15 C20 115.4(4) . .
C16 C15 B2 121.6(4) . .
C20 C15 B2 122.8(3) . .
C17 C16 C15 122.5(5) . .
C17 C16 H16 117.6 . .
C15 C16 H16 119.9 . .
C16 C17 C18 120.3(5) . .
C16 C17 H17 120.0 . .
C18 C17 H17 119.7 . .
C19 C18 C17 118.6(5) . .
C19 C18 H18 121.2 . .
C17 C18 H18 120.2 . .
C20 C19 C18 121.1(5) . .
C20 C19 H19 119.4 . .
C18 C19 H19 119.5 . .
C19 C20 C15 122.1(5) . .
C19 C20 H20 118.4 . .
C15 C20 H20 119.5 . .
O1 C21 C22 106.7(5) . .
O1 C21 H21A 109.2 . .
C22 C21 H21A 109.4 . .
O1 C21 H21B 109.6 . .
C22 C21 H21B 112.4 . .
H21A C21 H21B 109.5 . .
C21 C22 C23 106.9(5) . .
C21 C22 H22A 111.0 . .
C23 C22 H22A 111.5 . .
C21 C22 H22B 108.1 . .
C23 C22 H22B 109.7 . .
H22A C22 H22B 109.5 . .
C24 C23 C22 104.7(6) . .
C24 C23 H23A 111.8 . .
C22 C23 H23A 108.5 . .
C24 C23 H23B 112.0 . .
C22 C23 H23B 110.2 . .
H23A C23 H23B 109.5 . .
O1 C24 C23 106.3(5) . .
O1 C24 H24A 108.9 . .
C23 C24 H24A 111.6 . .
O1 C24 H24B 109.2 . .
C23 C24 H24B 111.2 . .
H24A C24 H24B 109.5 . .
O2 C25 C26 105.2(4) . .
O2 C25 H25A 109.7 . .
C26 C25 H25A 110.6 . .
O2 C25 H25B 109.5 . .
C26 C25 H25B 112.3 . .
H25A C25 H25B 109.5 . .
C25 C26 C27 104.4(6) . .
C25 C26 H26A 109.6 . .
C27 C26 H26A 113.1 . .
C25 C26 H26B 108.5 . .
C27 C26 H26B 111.6 . .
H26A C26 H26B 109.5 . .
C28 C27 C26 105.9(5) . .
C28 C27 H27A 111.9 . .
C26 C27 H27A 108.5 . .
C28 C27 H27B 111.3 . .
C26 C27 H27B 109.8 . .
H27A C27 H27B 109.5 . .
C27 C28 O2 111.2(5) . .
C27 C28 H28A 109.4 . .
O2 C28 H28A 109.2 . .
C27 C28 H28B 108.8 . .
O2 C28 H28B 108.8 . .
H28A C28 H28B 109.5 . .
N1 B1 C1 110.1(4) . .
N1 B1 C9 122.5(4) . .
C1 B1 C9 127.4(4) . .
N1 B1 K1 111.5(2) . 1_565
C1 B1 K1 69.1(2) . 1_565
C9 B1 K1 90.8(2) . 1_565
N2 B2 C1 110.0(4) . .
N2 B2 C15 122.4(4) . .
C1 B2 C15 127.6(4) . .
N2 B2 K1 109.1(2) . .
C1 B2 K1 65.8(2) . .
C15 B2 K1 95.6(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O1 2.726(4) .
K1 O2 2.816(4) .
K1 C1 3.127(4) .
K1 C1 3.156(4) 1_545
K1 C2 3.203(4) 1_545
K1 B1 3.364(4) 1_545
K1 B2 3.425(4) .
O1 C21 1.429(6) .
O1 C24 1.447(7) .
O2 C25 1.415(6) .
O2 C28 1.431(6) .
N1 N2 1.456(5) .
N1 B1 1.465(6) .
N1 C3 1.476(5) .
N2 B2 1.465(6) .
N2 C6 1.472(5) .
C1 B2 1.486(6) .
C1 B1 1.491(7) .
C1 C2 1.530(6) .
C1 K1 3.156(4) 1_565
C2 K1 3.203(4) 1_565
C2 H21 0.9800 .
C2 H22 0.9800 .
C2 H23 0.9800 .
C3 C4 1.501(6) .
C3 C5 1.505(6) .
C3 H3 0.9601 .
C4 H4A 0.9601 .
C4 H4B 0.9599 .
C4 H4C 0.9600 .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 C8 1.511(7) .
C6 C7 1.520(6) .
C6 H6 0.9601 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9601 .
C8 H8B 0.9599 .
C8 H8C 0.9600 .
C9 C10 1.398(6) .
C9 C14 1.423(6) .
C9 B1 1.579(7) .
C10 C11 1.402(6) .
C10 H10 0.9600 .
C11 C12 1.368(7) .
C11 H11 0.9600 .
C12 C13 1.375(7) .
C12 H12 0.9600 .
C13 C14 1.397(7) .
C13 H13 0.9600 .
C14 H14 0.9600 .
C15 C16 1.400(6) .
C15 C20 1.411(6) .
C15 B2 1.584(6) .
C16 C17 1.378(8) .
C16 H16 0.9600 .
C17 C18 1.387(8) .
C17 H17 0.9600 .
C18 C19 1.375(8) .
C18 H18 0.9599 .
C19 C20 1.371(7) .
C19 H19 0.9600 .
C20 H20 0.9600 .
C21 C22 1.461(8) .
C21 H21A 0.9602 .
C21 H21B 0.9600 .
C22 C23 1.485(9) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C23 C24 1.465(9) .
C23 H23A 0.9601 .
C23 H23B 0.9599 .
C24 H24A 0.9600 .
C24 H24B 0.9599 .
C25 C26 1.472(9) .
C25 H25A 0.9600 .
C25 H25B 0.9599 .
C26 C27 1.497(9) .
C26 H26A 0.9601 .
C26 H26B 0.9599 .
C27 C28 1.357(9) .
C27 H27A 0.9601 .
C27 H27B 0.9601 .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
B1 K1 3.364(4) 1_565
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_4
O2 K1 O1 C21 -139.4(4) . .
C1 K1 O1 C21 -44.0(4) . .
C1 K1 O1 C21 118.3(4) 1_545 .
C2 K1 O1 C21 136.2(4) 1_545 .
B1 K1 O1 C21 123.1(4) 1_545 .
B2 K1 O1 C21 -18.1(4) . .
O2 K1 O1 C24 31.7(4) . .
C1 K1 O1 C24 127.2(4) . .
C1 K1 O1 C24 -70.5(4) 1_545 .
C2 K1 O1 C24 -52.7(4) 1_545 .
B1 K1 O1 C24 -65.8(5) 1_545 .
B2 K1 O1 C24 153.0(4) . .
O1 K1 O2 C25 -118.0(4) . .
C1 K1 O2 C25 145.1(4) . .
C1 K1 O2 C25 -24.6(4) 1_545 .
C2 K1 O2 C25 -42.7(4) 1_545 .
B1 K1 O2 C25 2.2(4) 1_545 .
B2 K1 O2 C25 151.0(4) . .
O1 K1 O2 C28 64.4(6) . .
C1 K1 O2 C28 -32.5(6) . .
C1 K1 O2 C28 157.7(6) 1_545 .
C2 K1 O2 C28 139.6(6) 1_545 .
B1 K1 O2 C28 -175.5(6) 1_545 .
B2 K1 O2 C28 -26.6(7) . .
B1 N1 N2 B2 -7.3(4) . .
C3 N1 N2 B2 -148.8(3) . .
B1 N1 N2 C6 -146.8(3) . .
C3 N1 N2 C6 71.7(4) . .
O1 K1 C1 B2 88.2(3) . .
O2 K1 C1 B2 168.4(3) . .
C1 K1 C1 B2 -38.8(6) 1_545 .
C2 K1 C1 B2 89.3(9) 1_545 .
B1 K1 C1 B2 -74.9(3) 1_545 .
O1 K1 C1 B1 -167.5(3) . .
O2 K1 C1 B1 -87.3(3) . .
C1 K1 C1 B1 65.5(5) 1_545 .
C2 K1 C1 B1 -166.4(8) 1_545 .
B1 K1 C1 B1 29.4(3) 1_545 .
B2 K1 C1 B1 104.3(4) . .
O1 K1 C1 C2 -39.7(3) . .
O2 K1 C1 C2 40.6(3) . .
C1 K1 C1 C2 -166.6(3) 1_545 .
C2 K1 C1 C2 -38.6(9) 1_545 .
B1 K1 C1 C2 157.2(3) 1_545 .
B2 K1 C1 C2 -127.9(4) . .
O1 K1 C1 K1 -53.0(4) . 1_565
O2 K1 C1 K1 27.2(4) . 1_565
C1 K1 C1 K1 180.0 1_545 1_565
C2 K1 C1 K1 -51.9(12) 1_545 1_565
B1 K1 C1 K1 143.9(4) 1_545 1_565
B2 K1 C1 K1 -141.2(6) . 1_565
B2 C1 C2 K1 104.3(3) . 1_565
B1 C1 C2 K1 -72.8(4) . 1_565
K1 C1 C2 K1 -174.87(13) . 1_565
N2 N1 C3 C4 -149.8(3) . .
B1 N1 C3 C4 76.9(5) . .
N2 N1 C3 C5 81.2(4) . .
B1 N1 C3 C5 -52.1(5) . .
N1 N2 C6 C8 -153.6(3) . .
B2 N2 C6 C8 74.6(5) . .
N1 N2 C6 C7 81.2(4) . .
B2 N2 C6 C7 -50.6(5) . .
C14 C9 C10 C11 -1.1(6) . .
B1 C9 C10 C11 -174.8(4) . .
C9 C10 C11 C12 0.6(7) . .
C10 C11 C12 C13 -0.3(7) . .
C11 C12 C13 C14 0.6(7) . .
C12 C13 C14 C9 -1.3(7) . .
C10 C9 C14 C13 1.5(6) . .
B1 C9 C14 C13 175.3(4) . .
C20 C15 C16 C17 2.2(7) . .
B2 C15 C16 C17 177.0(5) . .
C15 C16 C17 C18 -1.8(8) . .
C16 C17 C18 C19 0.6(9) . .
C17 C18 C19 C20 0.0(9) . .
C18 C19 C20 C15 0.5(8) . .
C16 C15 C20 C19 -1.6(7) . .
B2 C15 C20 C19 -176.3(4) . .
C24 O1 C21 C22 -28.8(7) . .
K1 O1 C21 C22 143.7(5) . .
O1 C21 C22 C23 14.4(9) . .
C21 C22 C23 C24 5.3(10) . .
C21 O1 C24 C23 32.4(8) . .
K1 O1 C24 C23 -140.5(5) . .
C22 C23 C24 O1 -23.0(10) . .
C28 O2 C25 C26 29.4(7) . .
K1 O2 C25 C26 -148.8(5) . .
O2 C25 C26 C27 -25.4(9) . .
C25 C26 C27 C28 11.5(12) . .
C26 C27 C28 O2 6.8(12) . .
C25 O2 C28 C27 -23.3(10) . .
K1 O2 C28 C27 154.7(7) . .
N2 N1 B1 C1 5.8(4) . .
C3 N1 B1 C1 140.8(4) . .
N2 N1 B1 C9 -173.9(3) . .
C3 N1 B1 C9 -38.9(5) . .
N2 N1 B1 K1 80.5(3) . 1_565
C3 N1 B1 K1 -144.5(3) . 1_565
B2 C1 B1 N1 -1.8(4) . .
C2 C1 B1 N1 175.8(3) . .
K1 C1 B1 N1 -94.1(3) . .
K1 C1 B1 N1 106.1(3) 1_565 .
B2 C1 B1 C9 177.8(3) . .
C2 C1 B1 C9 -4.6(6) . .
K1 C1 B1 C9 85.5(4) . .
K1 C1 B1 C9 -74.2(4) 1_565 .
B2 C1 B1 K1 -107.9(2) . 1_565
C2 C1 B1 K1 69.7(3) . 1_565
K1 C1 B1 K1 159.76(18) . 1_565
C10 C9 B1 N1 -67.0(5) . .
C14 C9 B1 N1 119.7(4) . .
C10 C9 B1 C1 113.4(5) . .
C14 C9 B1 C1 -59.9(6) . .
C10 C9 B1 K1 49.3(4) . 1_565
C14 C9 B1 K1 -124.0(4) . 1_565
N1 N2 B2 C1 6.4(4) . .
C6 N2 B2 C1 139.9(3) . .
N1 N2 B2 C15 -173.2(3) . .
C6 N2 B2 C15 -39.7(5) . .
N1 N2 B2 K1 76.8(3) . .
C6 N2 B2 K1 -149.7(3) . .
B1 C1 B2 N2 -2.8(4) . .
C2 C1 B2 N2 179.6(3) . .
K1 C1 B2 N2 102.6(3) . .
K1 C1 B2 N2 -91.9(3) 1_565 .
B1 C1 B2 C15 176.8(3) . .
C2 C1 B2 C15 -0.8(6) . .
K1 C1 B2 C15 -77.8(4) . .
K1 C1 B2 C15 87.7(4) 1_565 .
B1 C1 B2 K1 -105.4(2) . .
C2 C1 B2 K1 77.0(3) . .
K1 C1 B2 K1 165.5(2) 1_565 .
C16 C15 B2 N2 118.4(4) . .
C20 C15 B2 N2 -67.2(5) . .
C16 C15 B2 C1 -61.2(6) . .
C20 C15 B2 C1 113.2(5) . .
C16 C15 B2 K1 -124.8(4) . .
C20 C15 B2 K1 49.6(4) . .
O1 K1 B2 N2 160.9(3) . .
O2 K1 B2 N2 -117.5(3) . .
C1 K1 B2 N2 -104.0(4) . .
C1 K1 B2 N2 56.4(3) 1_545 .
C2 K1 B2 N2 93.8(3) 1_545 .
B1 K1 B2 N2 23.0(3) 1_545 .
O1 K1 B2 C1 -95.1(3) . .
O2 K1 B2 C1 -13.5(3) . .
C1 K1 B2 C1 160.4(3) 1_545 .
C2 K1 B2 C1 -162.2(2) 1_545 .
B1 K1 B2 C1 127.0(2) 1_545 .
O1 K1 B2 C15 33.8(2) . .
O2 K1 B2 C15 115.4(2) . .
C1 K1 B2 C15 128.9(4) . .
C1 K1 B2 C15 -70.6(3) 1_545 .
C2 K1 B2 C15 -33.3(4) 1_545 .
B1 K1 B2 C15 -104.0(2) 1_545 .
