#------------------------------------------------------------------------------
#$Date: 2021-05-16 12:36:21 +0300 (Sun, 16 May 2021) $
#$Revision: 265253 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/33/37/4333708.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_4333708
loop_
_publ_author_name
'Keith Izod'
'James M. Watson'
'William Clegg'
'Ross W. Harrington'
_publ_section_title
;
 Phosphido-Borane and Phosphido-Bis(Borane) Complexes of the Alkali
 Metals, a Comparative Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1466
_journal_page_last               1475
_journal_paper_doi               10.1021/ic302205b
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C22 H50 B K N3 P Si2'
_chemical_formula_sum            'C22 H50 B K N3 P Si2'
_chemical_formula_weight         493.71
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.817(7)
_cell_angle_beta                 107.826(6)
_cell_angle_gamma                100.218(7)
_cell_formula_units_Z            2
_cell_length_a                   9.8704(7)
_cell_length_b                   13.1887(10)
_cell_length_c                   13.5125(10)
_cell_measurement_reflns_used    7668
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.55
_cell_measurement_theta_min      3.08
_cell_volume                     1544.5(2)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3968
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type
'Oxford Diffraction Gemini A Ultra diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  none
_diffrn_radiation_source         'sealed tube with Enhance optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0512
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14729
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0533
_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)+(0.0815P)²+0.3283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1344
_refine_ls_wR_factor_ref         0.1498
_reflns_number_gt                4816
_reflns_number_total             5946
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic302205b_si_001_4.cif
_cod_data_source_block           ki493_compound_15
_cod_depositor_comments
;

2021-05-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C44 H100 B2 K2 N6 P2 Si4'
_cod_original_formula_weight         987.42
_cod_original_formula_moiety         'C44 H100 B2 K2 N6 P2 Si4'
_cod_original_formula_units_Z            1
_cod_database_code               4333708
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
P P 0.68328(6) 0.72478(4) 0.76428(4) 0.02664(17) Uani 1 1 d .
B B 0.5440(3) 0.5758(2) 0.6915(2) 0.0348(6) Uani 1 1 d .
H1A H 0.468(3) 0.5750(19) 0.612(2) 0.033(6) Uiso 1 1 d .
H1B H 0.611(3) 0.522(2) 0.669(2) 0.053(8) Uiso 1 1 d .
H1C H 0.483(3) 0.544(2) 0.741(2) 0.061(9) Uiso 1 1 d .
Si1 Si 0.97803(7) 0.71312(6) 0.91428(5) 0.03678(19) Uani 1 1 d .
Si2 Si 0.70627(7) 0.70451(5) 1.00064(5) 0.03290(19) Uani 1 1 d .
C1 C 0.8007(2) 0.74776(18) 0.91110(17) 0.0285(5) Uani 1 1 d .
H1 H 0.8342 0.8297 0.9459 0.034 Uiso 1 1 calc R
C2 C 0.9460(3) 0.5702(2) 0.8225(2) 0.0568(8) Uani 1 1 d .
H2A H 1.0416 0.5554 0.8293 0.085 Uiso 1 1 calc R
H2B H 0.8914 0.5618 0.7453 0.085 Uiso 1 1 calc R
H2C H 0.8880 0.5182 0.8444 0.085 Uiso 1 1 calc R
C3 C 1.0836(3) 0.8117(3) 0.8694(2) 0.0564(8) Uani 1 1 d .
H3A H 1.1113 0.8863 0.9227 0.085 Uiso 1 1 calc R
H3B H 1.0215 0.8088 0.7959 0.085 Uiso 1 1 calc R
H3C H 1.1736 0.7918 0.8659 0.085 Uiso 1 1 calc R
C4 C 1.1007(3) 0.7288(3) 1.0571(2) 0.0527(7) Uani 1 1 d .
H4A H 1.1238 0.8045 1.1069 0.079 Uiso 1 1 calc R
H4B H 1.1930 0.7121 1.0552 0.079 Uiso 1 1 calc R
H4C H 1.0497 0.6780 1.0840 0.079 Uiso 1 1 calc R
C5 C 0.5149(3) 0.7191(2) 0.9683(2) 0.0434(6) Uani 1 1 d .
H5A H 0.4520 0.6710 0.8922 0.065 Uiso 1 1 calc R
H5B H 0.5179 0.7956 0.9759 0.065 Uiso 1 1 calc R
H5C H 0.4740 0.6984 1.0199 0.065 Uiso 1 1 calc R
C6 C 0.8167(3) 0.7991(2) 1.1481(2) 0.0485(7) Uani 1 1 d .
H6A H 0.7592 0.7900 1.1943 0.073 Uiso 1 1 calc R
H6B H 0.8384 0.8754 1.1506 0.073 Uiso 1 1 calc R
H6C H 0.9100 0.7811 1.1760 0.073 Uiso 1 1 calc R
C7 C 0.6987(3) 0.5608(2) 0.9942(2) 0.0495(7) Uani 1 1 d .
H7A H 0.6356 0.5099 0.9191 0.074 Uiso 1 1 calc R
H7B H 0.6573 0.5444 1.0473 0.074 Uiso 1 1 calc R
H7C H 0.7991 0.5522 1.0128 0.074 Uiso 1 1 calc R
C8 C 0.5735(2) 0.82191(18) 0.78152(17) 0.0284(5) Uani 1 1 d .
C9 C 0.4278(3) 0.7980(2) 0.7100(2) 0.0455(6) Uani 1 1 d .
H9 H 0.3804 0.7268 0.6552 0.055 Uiso 1 1 calc R
C10 C 0.3501(3) 0.8752(3) 0.7167(3) 0.0597(8) Uani 1 1 d .
H10 H 0.2503 0.8561 0.6667 0.072 Uiso 1 1 calc R
C11 C 0.4138(3) 0.9785(2) 0.7936(2) 0.0515(7) Uani 1 1 d .
H11 H 0.3593 1.0310 0.7975 0.062 Uiso 1 1 calc R
C12 C 0.5578(3) 1.0052(2) 0.8654(2) 0.0508(7) Uani 1 1 d .
H12 H 0.6036 1.0764 0.9204 0.061 Uiso 1 1 calc R
C13 C 0.6365(3) 0.9281(2) 0.8577(2) 0.0442(6) Uani 1 1 d .
H13 H 0.7372 0.9488 0.9065 0.053 Uiso 1 1 calc R
K K 0.62142(5) 0.64954(4) 0.49882(4) 0.03125(16) Uani 1 1 d .
N1 N 0.8805(2) 0.67595(17) 0.44827(17) 0.0401(5) Uani 1 1 d .
N2 N 0.7855(2) 0.87538(15) 0.54799(15) 0.0304(4) Uani 1 1 d .
N3 N 0.4682(2) 0.76467(16) 0.37957(16) 0.0334(4) Uani 1 1 d .
C14 C 0.8707(4) 0.6014(3) 0.3432(3) 0.0653(9) Uani 1 1 d .
H14A H 0.8089 0.6195 0.2821 0.098 Uiso 1 1 calc R
H14B H 0.8262 0.5256 0.3352 0.098 Uiso 1 1 calc R
H14C H 0.9704 0.6088 0.3414 0.098 Uiso 1 1 calc R
C15 C 0.9642(4) 0.6445(2) 0.5388(3) 0.0645(9) Uani 1 1 d .
H15A H 0.9163 0.5681 0.5268 0.097 Uiso 1 1 calc R
H15B H 0.9668 0.6927 0.6093 0.097 Uiso 1 1 calc R
H15C H 1.0658 0.6517 0.5412 0.097 Uiso 1 1 calc R
C16 C 0.9491(3) 0.7898(2) 0.4619(2) 0.0401(6) Uani 1 1 d .
H16A H 0.9012 0.8028 0.3924 0.048 Uiso 1 1 calc R
H16B H 1.0552 0.7991 0.4737 0.048 Uiso 1 1 calc R
C17 C 0.9379(3) 0.87553(19) 0.55707(19) 0.0354(5) Uani 1 1 d .
H17A H 0.9888 0.8639 0.6268 0.042 Uiso 1 1 calc R
H17B H 0.9916 0.9490 0.5625 0.042 Uiso 1 1 calc R
C18 C 0.7915(3) 0.94847(19) 0.6538(2) 0.0399(6) Uani 1 1 d .
H18A H 0.6903 0.9468 0.6502 0.060 Uiso 1 1 calc R
H18B H 0.8471 1.0237 0.6682 0.060 Uiso 1 1 calc R
H18C H 0.8409 0.9237 0.7138 0.060 Uiso 1 1 calc R
C19 C 0.7103(3) 0.91096(19) 0.4572(2) 0.0356(5) Uani 1 1 d .
H19A H 0.7323 0.8760 0.3914 0.043 Uiso 1 1 calc R
H19B H 0.7504 0.9916 0.4796 0.043 Uiso 1 1 calc R
C20 C 0.5430(3) 0.88191(19) 0.4257(2) 0.0364(5) Uani 1 1 d .
H20A H 0.5218 0.9147 0.4925 0.044 Uiso 1 1 calc R
H20B H 0.5007 0.9157 0.3707 0.044 Uiso 1 1 calc R
C21 C 0.3151(3) 0.7460(3) 0.3737(3) 0.0542(7) Uani 1 1 d .
H21A H 0.3147 0.7776 0.4482 0.081 Uiso 1 1 calc R
H21B H 0.2658 0.6668 0.3440 0.081 Uiso 1 1 calc R
H21C H 0.2622 0.7810 0.3250 0.081 Uiso 1 1 calc R
C22 C 0.4691(3) 0.7152(2) 0.2695(2) 0.0478(7) Uani 1 1 d .
H22A H 0.5709 0.7165 0.2752 0.072 Uiso 1 1 calc R
H22B H 0.4309 0.7568 0.2226 0.072 Uiso 1 1 calc R
H22C H 0.4061 0.6389 0.2364 0.072 Uiso 1 1 calc R
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'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
B P C1 111.20(11) . .
B P C8 107.46(12) . .
B P K 72.11(9) . .
C1 P C8 102.57(10) . .
C1 P K 151.87(7) . .
C8 P K 102.79(7) . .
P B H1A 105.8(12) . .
P B H1B 105.2(15) . .
P B H1C 117.5(15) . .
H1A B H1B 105.4(19) . .
H1A B H1C 112(2) . .
H1B B H1C 110(2) . .
C1 Si1 C2 112.73(12) . .
C1 Si1 C3 108.41(13) . .
C1 Si1 C4 112.27(12) . .
C2 Si1 C3 109.18(15) . .
C2 Si1 C4 107.43(14) . .
C3 Si1 C4 106.62(14) . .
C1 Si2 C5 113.70(11) . .
C1 Si2 C6 107.46(11) . .
C1 Si2 C7 112.51(12) . .
C5 Si2 C6 105.99(13) . .
C5 Si2 C7 108.49(13) . .
C6 Si2 C7 108.35(13) . .
P C1 Si1 108.91(11) . .
P C1 Si2 118.12(12) . .
P C1 H1 102.7 . .
Si1 C1 Si2 118.72(12) . .
Si1 C1 H1 102.7 . .
Si2 C1 H1 102.7 . .
Si1 C2 H2A 109.5 . .
Si1 C2 H2B 109.5 . .
Si1 C2 H2C 109.5 . .
H2A C2 H2B 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
Si1 C3 H3A 109.5 . .
Si1 C3 H3B 109.5 . .
Si1 C3 H3C 109.5 . .
H3A C3 H3B 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
Si1 C4 H4A 109.5 . .
Si1 C4 H4B 109.5 . .
Si1 C4 H4C 109.5 . .
H4A C4 H4B 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
Si2 C5 H5A 109.5 . .
Si2 C5 H5B 109.5 . .
Si2 C5 H5C 109.5 . .
H5A C5 H5B 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
Si2 C6 H6A 109.5 . .
Si2 C6 H6B 109.5 . .
Si2 C6 H6C 109.5 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
Si2 C7 H7A 109.5 . .
Si2 C7 H7B 109.5 . .
Si2 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
P C8 C9 121.70(18) . .
P C8 C13 121.79(18) . .
C9 C8 C13 116.1(2) . .
C8 C9 H9 119.3 . .
C8 C9 C10 121.5(2) . .
H9 C9 C10 119.3 . .
C9 C10 H10 119.4 . .
C9 C10 C11 121.3(3) . .
H10 C10 C11 119.4 . .
C10 C11 H11 120.6 . .
C10 C11 C12 118.8(3) . .
H11 C11 C12 120.6 . .
C11 C12 H12 120.1 . .
C11 C12 C13 119.9(3) . .
H12 C12 C13 120.1 . .
C8 C13 C12 122.4(2) . .
C8 C13 H13 118.8 . .
C12 C13 H13 118.8 . .
P K H1A 48.4(5) . .
P K H1A 115.1(5) . 2_666
P K H1B 126.2(6) . 2_666
P K N1 114.66(4) . .
P K N2 85.64(4) . .
P K N3 117.12(4) . .
H1A K H1A 78.1(8) . 2_666
H1A K H1B 77.9(8) . 2_666
H1A K H1B 36.9(8) 2_666 2_666
H1A K N1 149.1(5) . .
H1A K N1 92.0(5) 2_666 .
H1A K N2 127.5(5) . .
H1A K N2 154.2(5) 2_666 .
H1A K N3 110.3(5) . .
H1A K N3 113.7(5) 2_666 .
H1B K N1 111.2(6) 2_666 .
H1B K N2 140.6(6) 2_666 .
H1B K N3 79.1(6) 2_666 .
N1 K N2 64.24(6) . .
N1 K N3 100.55(6) . .
N2 K N3 64.55(5) . .
K N1 C14 117.12(17) . .
K N1 C15 94.06(18) . .
K N1 C16 113.61(14) . .
C14 N1 C15 109.5(2) . .
C14 N1 C16 110.0(2) . .
C15 N1 C16 111.5(2) . .
K N2 C17 107.12(13) . .
K N2 C18 111.28(13) . .
K N2 C19 107.82(13) . .
C17 N2 C18 108.49(18) . .
C17 N2 C19 112.10(18) . .
C18 N2 C19 110.03(19) . .
K N3 C20 111.90(14) . .
K N3 C21 111.81(16) . .
K N3 C22 102.18(15) . .
C20 N3 C21 109.8(2) . .
C20 N3 C22 111.5(2) . .
C21 N3 C22 109.5(2) . .
N1 C14 H14A 109.5 . .
N1 C14 H14B 109.5 . .
N1 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N1 C15 H15A 109.5 . .
N1 C15 H15B 109.5 . .
N1 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N1 C16 H16A 108.7 . .
N1 C16 H16B 108.7 . .
N1 C16 C17 114.2(2) . .
H16A C16 H16B 107.6 . .
H16A C16 C17 108.7 . .
H16B C16 C17 108.7 . .
N2 C17 C16 114.85(19) . .
N2 C17 H17A 108.6 . .
N2 C17 H17B 108.6 . .
C16 C17 H17A 108.6 . .
C16 C17 H17B 108.6 . .
H17A C17 H17B 107.5 . .
N2 C18 H18A 109.5 . .
N2 C18 H18B 109.5 . .
N2 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N2 C19 H19A 109.0 . .
N2 C19 H19B 109.0 . .
N2 C19 C20 112.77(19) . .
H19A C19 H19B 107.8 . .
H19A C19 C20 109.0 . .
H19B C19 C20 109.0 . .
N3 C20 C19 114.53(19) . .
N3 C20 H20A 108.6 . .
N3 C20 H20B 108.6 . .
C19 C20 H20A 108.6 . .
C19 C20 H20B 108.6 . .
H20A C20 H20B 107.6 . .
N3 C21 H21A 109.5 . .
N3 C21 H21B 109.5 . .
N3 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N3 C22 H22A 109.5 . .
N3 C22 H22B 109.5 . .
N3 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P B 1.969(3) .
P C1 1.874(2) .
P C8 1.831(2) .
P K 3.2754(8) .
B H1A 1.10(2) .
B H1B 1.10(3) .
B H1C 1.14(3) .
Si1 C1 1.877(2) .
Si1 C2 1.861(3) .
Si1 C3 1.866(3) .
Si1 C4 1.870(3) .
Si2 C1 1.880(2) .
Si2 C5 1.862(3) .
Si2 C6 1.883(3) .
Si2 C7 1.861(3) .
C1 H1 1.000 .
C2 H2A 0.980 .
C2 H2B 0.980 .
C2 H2C 0.980 .
C3 H3A 0.980 .
C3 H3B 0.980 .
C3 H3C 0.980 .
C4 H4A 0.980 .
C4 H4B 0.980 .
C4 H4C 0.980 .
C5 H5A 0.980 .
C5 H5B 0.980 .
C5 H5C 0.980 .
C6 H6A 0.980 .
C6 H6B 0.980 .
C6 H6C 0.980 .
C7 H7A 0.980 .
C7 H7B 0.980 .
C7 H7C 0.980 .
C8 C9 1.387(3) .
C8 C13 1.386(3) .
C9 H9 0.950 .
C9 C10 1.380(4) .
C10 H10 0.950 .
C10 C11 1.361(4) .
C11 H11 0.950 .
C11 C12 1.370(4) .
C12 H12 0.950 .
C12 C13 1.385(4) .
C13 H13 0.950 .
K H1A 2.71(2) .
K H1A 2.76(2) 2_666
K H1B 2.77(3) 2_666
K N1 2.830(2) .
K N2 2.9132(18) .
K N3 2.801(2) .
N1 C14 1.454(3) .
N1 C15 1.460(4) .
N1 C16 1.469(3) .
N2 C17 1.472(3) .
N2 C18 1.468(3) .
N2 C19 1.469(3) .
N3 C20 1.453(3) .
N3 C21 1.461(3) .
N3 C22 1.456(3) .
C14 H14A 0.980 .
C14 H14B 0.980 .
C14 H14C 0.980 .
C15 H15A 0.980 .
C15 H15B 0.980 .
C15 H15C 0.980 .
C16 H16A 0.990 .
C16 H16B 0.990 .
C16 C17 1.511(4) .
C17 H17A 0.990 .
C17 H17B 0.990 .
C18 H18A 0.980 .
C18 H18B 0.980 .
C18 H18C 0.980 .
C19 H19A 0.990 .
C19 H19B 0.990 .
C19 C20 1.520(3) .
C20 H20A 0.990 .
C20 H20B 0.990 .
C21 H21A 0.980 .
C21 H21B 0.980 .
C21 H21C 0.980 .
C22 H22A 0.980 .
C22 H22B 0.980 .
C22 H22C 0.980 .
