#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:20:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179719 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/21/7002121.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_7002121
loop_
_publ_author_name
'Arnold, Polly L.'
'Casely, Ian J.'
'Turner, Zoë R.'
'Bellabarba, Ronan'
'Tooze, Robert B.'
_publ_section_title
;
 Magnesium and zinc complexes of functionalised, saturated
 N-heterocyclic carbene ligands: carbene lability and
 functionalisation, and lactide polymerisation catalysis
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              7236
_journal_paper_doi               10.1039/b907034f
_journal_year                    2009
_chemical_formula_moiety         'C16 H38 K N3 O Si2'
_chemical_formula_sum            'C16 H38 K N3 O Si2'
_chemical_formula_weight         383.77
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.194(2)
_cell_angle_beta                 111.793(2)
_cell_angle_gamma                108.661(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9490(4)
_cell_length_b                   10.9970(5)
_cell_length_c                   12.2370(5)
_cell_measurement_reflns_used    4732
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.99
_cell_measurement_theta_min      2.3
_cell_volume                     1143.97(9)
_computing_cell_refinement       'SAINT (Siemans, 1995)'
_computing_data_collection       'SMART (Siemans, 1993)'
_computing_data_reduction        'SAINT (Siemans, 1995)'
_computing_molecular_graphics    'ORTEP (Farrugia, 1997)'
_computing_publication_material  'enCIFer (Allen et. al., 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Giacovazzo, 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'Brucker SMART APEX CCD area detector'
_diffrn_measurement_method       omega-scans
_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  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13380
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.99
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.310
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         5406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.310
_refine_ls_R_factor_all          0.1162
_refine_ls_R_factor_gt           0.1039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0454P)²+4.2424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2216
_refine_ls_wR_factor_ref         0.2270
_reflns_number_gt                4732
_reflns_number_total             5406
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907034f.txt
_cod_data_source_block           po7029
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1143.97(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002121
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
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.52274(12) 0.09565(10) 0.14714(9) 0.0260(2) Uani 1 1 d . . .
Si1 Si 0.29201(15) -0.26398(13) 0.03383(12) 0.0260(3) Uani 1 1 d . . .
Si2 Si 0.64013(15) -0.18358(12) 0.16454(11) 0.0244(3) Uani 1 1 d . . .
N1 N 0.6650(6) 0.3815(5) 0.4869(4) 0.0477(12) Uani 1 1 d . . .
N2 N 0.4521(5) 0.2577(5) 0.3036(4) 0.0357(10) Uani 1 1 d . . .
N3 N 0.4785(4) -0.1716(4) 0.0649(3) 0.0266(8) Uani 1 1 d . . .
O1 O 0.6476(4) 0.1794(4) 0.3991(3) 0.0391(9) Uani 1 1 d . . .
C1 C 0.5553(6) 0.2543(5) 0.4178(4) 0.0310(10) Uani 1 1 d . . .
H1 H 0.4951 0.2111 0.4629 0.037 Uiso 1 1 calc R . .
C2 C 0.2863(6) 0.2085(6) 0.2739(5) 0.0370(12) Uani 1 1 d . . .
H2 H 0.2567 0.1135 0.2773 0.044 Uiso 1 1 calc R . .
C3 C 0.2361(7) 0.2704(7) 0.3594(5) 0.0449(14) Uani 1 1 d . . .
H3A H 0.2985 0.2691 0.4426 0.067 Uiso 1 1 calc R . .
H3B H 0.1249 0.2203 0.3372 0.067 Uiso 1 1 calc R . .
H3C H 0.2524 0.3620 0.3540 0.067 Uiso 1 1 calc R . .
C4 C 0.1939(7) 0.2077(6) 0.1441(5) 0.0416(13) Uani 1 1 d . . .
H4A H 0.2296 0.1669 0.0915 0.062 Uiso 1 1 calc R . .
H4B H 0.2098 0.2987 0.1365 0.062 Uiso 1 1 calc R . .
H4C H 0.0823 0.1571 0.1199 0.062 Uiso 1 1 calc R . .
C5 C 0.5177(7) 0.4022(6) 0.2987(6) 0.0514(15) Uani 1 1 d . . .
H5A H 0.5127 0.4092 0.2174 0.062 Uiso 1 1 calc R . .
H5B H 0.4592 0.4515 0.3192 0.062 Uiso 1 1 calc R . .
C6 C 0.6860(7) 0.4536(6) 0.3932(5) 0.0464(14) Uani 1 1 d . . .
H6A H 0.7546 0.4297 0.3613 0.056 Uiso 1 1 calc R . .
H6B H 0.7286 0.5506 0.4246 0.056 Uiso 1 1 calc R . .
C7 C 0.8058(8) 0.3621(7) 0.5660(6) 0.0600(18) Uani 1 1 d . . .
H7A H 0.8147 0.3702 0.6499 0.072 Uiso 1 1 calc R . .
H7B H 0.9011 0.4289 0.5672 0.072 Uiso 1 1 calc R . .
C8 C 0.7866(6) 0.2206(6) 0.5122(5) 0.0402(12) Uani 1 1 d . . .
C9 C 0.7661(9) 0.1280(9) 0.5919(6) 0.068(2) Uani 1 1 d . . .
H9A H 0.6799 0.1284 0.6123 0.102 Uiso 1 1 calc R . .
H9B H 0.8630 0.1563 0.6663 0.102 Uiso 1 1 calc R . .
H9C H 0.7422 0.0386 0.5493 0.102 Uiso 1 1 calc R . .
C10 C 0.9209(7) 0.2212(7) 0.4791(6) 0.0556(17) Uani 1 1 d . . .
H10A H 0.9333 0.2825 0.4269 0.083 Uiso 1 1 calc R . .
H10B H 0.8971 0.1321 0.4361 0.083 Uiso 1 1 calc R . .
H10C H 1.0182 0.2495 0.5532 0.083 Uiso 1 1 calc R . .
C11 C 0.1969(7) -0.1634(6) 0.0882(6) 0.0378(12) Uani 1 1 d . . .
C12 C 0.2576(6) -0.4123(5) 0.1014(6) 0.0411(13) Uani 1 1 d . . .
H12A H 0.3196 -0.3843 0.1894 0.062 Uiso 1 1 calc R . .
H12B H 0.2891 -0.4763 0.0667 0.062 Uiso 1 1 calc R . .
H12C H 0.1462 -0.4534 0.0832 0.062 Uiso 1 1 calc R . .
C13 C 0.8339(6) 0.3333(5) 0.1338(4) 0.0372(12) Uani 1 1 d . . .
H13A H 0.8224 0.2616 0.1759 0.056 Uiso 1 1 calc R . .
H13B H 0.8009 0.3987 0.1645 0.056 Uiso 1 1 calc R . .
H13C H 0.9437 0.3756 0.1480 0.056 Uiso 1 1 calc R . .
C14 C 0.6777(7) -0.3341(5) 0.1234(6) 0.0432(13) Uani 1 1 d . . .
H14A H 0.5882 -0.4136 0.1113 0.065 Uiso 1 1 calc R . .
H14B H 0.7724 -0.3331 0.1889 0.065 Uiso 1 1 calc R . .
H14C H 0.6923 -0.3342 0.0484 0.065 Uiso 1 1 calc R . .
C15 C 0.8210(6) -0.0408(5) 0.1846(5) 0.0370(12) Uani 1 1 d . . .
H15A H 0.8106 0.0426 0.2064 0.055 Uiso 1 1 calc R . .
H15B H 0.8333 -0.0460 0.1087 0.055 Uiso 1 1 calc R . .
H15C H 0.9131 -0.0448 0.2492 0.055 Uiso 1 1 calc R . .
C16 C 0.6491(7) -0.1777(6) 0.3217(5) 0.0441(13) Uani 1 1 d . . .
H16A H 0.6303 -0.1004 0.3483 0.066 Uiso 1 1 calc R . .
H16B H 0.7528 -0.1715 0.3777 0.066 Uiso 1 1 calc R . .
H16C H 0.5689 -0.2582 0.3207 0.066 Uiso 1 1 calc R . .
H11A H 0.191(7) -0.099(6) 0.049(5) 0.041(16) Uiso 1 1 d . . .
H11B H 0.254(7) -0.128(6) 0.173(6) 0.046(17) Uiso 1 1 d . . .
H11C H 0.106(8) -0.217(7) 0.083(6) 0.055(19) Uiso 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'
N N 0.0061 0.0033 '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'
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'
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
N3 K1 O1 144.83(12) 2_655 . ?
N3 K1 N3 95.57(10) 2_655 . ?
O1 K1 N3 113.54(11) . . ?
N3 K1 N2 116.75(12) 2_655 . ?
O1 K1 N2 48.20(11) . . ?
N3 K1 N2 141.74(12) . . ?
N3 K1 C11 111.08(13) 2_655 . ?
O1 K1 C11 101.69(14) . . ?
N3 K1 C11 56.23(12) . . ?
N2 K1 C11 91.44(13) . . ?
N3 K1 C13 55.91(12) 2_655 . ?
O1 K1 C13 92.33(12) . . ?
N3 K1 C13 115.94(13) . . ?
N2 K1 C13 99.68(13) . . ?
C11 K1 C13 165.80(14) . . ?
N3 K1 Si2 107.68(9) 2_655 . ?
O1 K1 Si2 92.50(8) . . ?
N3 K1 Si2 26.83(8) . . ?
N2 K1 Si2 135.45(10) . . ?
C11 K1 Si2 75.06(10) . . ?
C13 K1 Si2 102.36(10) . . ?
N3 K1 Si1 26.15(8) 2_655 2_655 ?
O1 K1 Si1 122.87(9) . 2_655 ?
N3 K1 Si1 101.75(8) . 2_655 ?
N2 K1 Si1 116.32(10) . 2_655 ?
C11 K1 Si1 135.43(11) . 2_655 ?
C13 K1 Si1 30.71(9) . 2_655 ?
Si2 K1 Si1 101.90(4) . 2_655 ?
N3 K1 Si1 101.85(9) 2_655 . ?
O1 K1 Si1 112.98(9) . . ?
N3 K1 Si1 25.84(8) . . ?
N2 K1 Si1 120.59(10) . . ?
C11 K1 Si1 30.61(10) . . ?
C13 K1 Si1 139.72(10) . . ?
Si2 K1 Si1 48.45(3) . . ?
Si1 K1 Si1 117.78(3) 2_655 . ?
N3 K1 K1 48.47(8) 2_655 2_655 ?
O1 K1 K1 154.43(9) . 2_655 ?
N3 K1 K1 47.10(8) . 2_655 ?
N2 K1 K1 157.21(9) . 2_655 ?
C11 K1 K1 81.18(11) . 2_655 ?
C13 K1 K1 85.21(9) . 2_655 ?
Si2 K1 K1 63.40(3) . 2_655 ?
Si1 K1 K1 59.51(3) 2_655 2_655 ?
Si1 K1 K1 58.28(3) . 2_655 ?
N3 K1 Si2 21.97(8) 2_655 2_655 ?
O1 K1 Si2 146.94(9) . 2_655 ?
N3 K1 Si2 99.48(8) . 2_655 ?
N2 K1 Si2 103.70(9) . 2_655 ?
C11 K1 Si2 95.15(11) . 2_655 ?
C13 K1 Si2 73.74(9) . 2_655 ?
Si2 K1 Si2 119.44(3) . 2_655 ?
Si1 K1 Si2 46.72(3) 2_655 2_655 ?
Si1 K1 Si2 95.92(3) . 2_655 ?
K1 K1 Si2 56.03(3) 2_655 2_655 ?
N3 K1 H11A 99.2(12) 2_655 . ?
O1 K1 H11A 110.5(12) . . ?
N3 K1 H11A 65.1(12) . . ?
N2 K1 H11A 88.8(11) . . ?
C11 K1 H11A 15.1(12) . . ?
C13 K1 H11A 154.9(12) . . ?
Si2 K1 H11A 87.3(12) . . ?
Si1 K1 H11A 125.0(12) 2_655 . ?
Si1 K1 H11A 39.6(12) . . ?
K1 K1 H11A 78.5(11) 2_655 . ?
Si2 K1 H11A 81.3(12) 2_655 . ?
N3 Si1 C13 112.5(2) . 2_655 ?
N3 Si1 C12 117.0(2) . . ?
C13 Si1 C12 104.4(3) 2_655 . ?
N3 Si1 K1 47.17(13) . 2_655 ?
C13 Si1 K1 67.99(16) 2_655 2_655 ?
C12 Si1 K1 144.87(19) . 2_655 ?
N3 Si1 K1 47.83(14) . . ?
C13 Si1 K1 118.87(17) 2_655 . ?
C12 Si1 K1 136.7(2) . . ?
K1 Si1 K1 62.22(3) 2_655 . ?
N3 Si2 C14 116.1(2) . . ?
N3 Si2 C16 113.9(2) . . ?
C14 Si2 C16 105.8(3) . . ?
N3 Si2 C15 110.8(2) . . ?
C14 Si2 C15 104.3(3) . . ?
C16 Si2 C15 104.9(3) . . ?
N3 Si2 K1 50.37(14) . . ?
C14 Si2 K1 162.8(2) . . ?
C16 Si2 K1 90.6(2) . . ?
C15 Si2 K1 75.59(17) . . ?
N3 Si2 K1 38.66(13) . 2_655 ?
C14 Si2 K1 102.3(2) . 2_655 ?
C16 Si2 K1 148.6(2) . 2_655 ?
C15 Si2 K1 81.09(17) . 2_655 ?
K1 Si2 K1 60.56(3) . 2_655 ?
C1 N1 C7 105.6(5) . . ?
C1 N1 C6 103.2(4) . . ?
C7 N1 C6 114.1(5) . . ?
C1 N2 C2 118.2(4) . . ?
C1 N2 C5 103.6(4) . . ?
C2 N2 C5 112.9(4) . . ?
C1 N2 K1 100.0(3) . . ?
C2 N2 K1 111.5(3) . . ?
C5 N2 K1 109.6(3) . . ?
Si2 N3 Si1 127.1(2) . . ?
Si2 N3 K1 119.38(19) . 2_655 ?
Si1 N3 K1 106.68(17) . 2_655 ?
Si2 N3 K1 102.80(18) . . ?
Si1 N3 K1 106.33(18) . . ?
K1 N3 K1 84.43(10) 2_655 . ?
C8 O1 C1 105.5(4) . . ?
C8 O1 K1 145.9(3) . . ?
C1 O1 K1 103.5(2) . . ?
N2 C1 N1 112.0(4) . . ?
N2 C1 O1 108.2(4) . . ?
N1 C1 O1 105.9(4) . . ?
N2 C1 H1 110.2 . . ?
N1 C1 H1 110.2 . . ?
O1 C1 H1 110.2 . . ?
N2 C2 C4 110.4(4) . . ?
N2 C2 C3 117.0(5) . . ?
C4 C2 C3 111.8(4) . . ?
N2 C2 H2 105.5 . . ?
C4 C2 H2 105.5 . . ?
C3 C2 H2 105.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N2 103.7(5) . . ?
C6 C5 H5A 111.0 . . ?
N2 C5 H5A 111.0 . . ?
C6 C5 H5B 111.0 . . ?
N2 C5 H5B 111.0 . . ?
H5A C5 H5B 109.0 . . ?
N1 C6 C5 99.9(5) . . ?
N1 C6 H6A 111.8 . . ?
C5 C6 H6A 111.8 . . ?
N1 C6 H6B 111.8 . . ?
C5 C6 H6B 111.8 . . ?
H6A C6 H6B 109.5 . . ?
N1 C7 C8 106.4(5) . . ?
N1 C7 H7A 110.5 . . ?
C8 C7 H7A 110.5 . . ?
N1 C7 H7B 110.5 . . ?
C8 C7 H7B 110.5 . . ?
H7A C7 H7B 108.6 . . ?
O1 C8 C9 111.1(5) . . ?
O1 C8 C10 106.6(4) . . ?
C9 C8 C10 110.2(5) . . ?
O1 C8 C7 103.0(4) . . ?
C9 C8 C7 113.2(6) . . ?
C10 C8 C7 112.4(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
K1 C11 H11A 60(4) . . ?
K1 C11 H11B 70(4) . . ?
H11A C11 H11B 111(5) . . ?
K1 C11 H11C 165(4) . . ?
H11A C11 H11C 115(6) . . ?
H11B C11 H11C 101(5) . . ?
Si1 C12 H12A 109.5 . . ?
Si1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 K1 81.30(17) 2_655 . ?
Si1 C13 H13A 109.5 2_655 . ?
K1 C13 H13A 45.4 . . ?
Si1 C13 H13B 109.5 2_655 . ?
K1 C13 H13B 87.1 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 2_655 . ?
K1 C13 H13C 154.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si2 C14 H14A 109.5 . . ?
Si2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
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
K1 N3 2.794(4) 2_655 ?
K1 O1 2.794(4) . ?
K1 N3 2.855(4) . ?
K1 N2 2.919(4) . ?
K1 C11 3.336(6) . ?
K1 C13 3.423(5) . ?
K1 Si2 3.6148(15) . ?
K1 Si1 3.6493(16) 2_655 ?
K1 Si1 3.6969(16) . ?
K1 K1 3.7958(19) 2_655 ?
K1 Si2 3.8973(15) 2_655 ?
K1 H11A 2.99(6) . ?
Si1 N3 1.679(4) . ?
Si1 C13 1.885(5) 2_655 ?
Si1 C12 1.887(5) . ?
Si1 K1 3.6493(16) 2_655 ?
Si2 N3 1.673(4) . ?
Si2 C14 1.876(5) . ?
Si2 C16 1.886(5) . ?
Si2 C15 1.886(5) . ?
Si2 K1 3.8973(15) 2_655 ?
N1 C1 1.409(7) . ?
N1 C7 1.472(8) . ?
N1 C6 1.492(8) . ?
N2 C1 1.405(6) . ?
N2 C2 1.447(6) . ?
N2 C5 1.528(7) . ?
N3 K1 2.794(4) 2_655 ?
O1 C8 1.448(6) . ?
O1 C1 1.477(6) . ?
C1 H1 1.0000 . ?
C2 C4 1.509(7) . ?
C2 C3 1.512(7) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.516(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.556(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.491(9) . ?
C8 C10 1.531(8) . ?
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 0.90(6) . ?
C11 H11B 0.95(6) . ?
C11 H11C 0.89(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 Si1 1.885(5) 2_655 ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
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 . ?
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
N3 K1 Si1 N3 78.1(2) 2_655 . . . ?
O1 K1 Si1 N3 -96.87(19) . . . . ?
N2 K1 Si1 N3 -150.7(2) . . . . ?
C11 K1 Si1 N3 -170.3(3) . . . . ?
C13 K1 Si1 N3 27.8(2) . . . . ?
Si2 K1 Si1 N3 -25.09(17) . . . . ?
Si1 K1 Si1 N3 55.97(18) 2_655 . . . ?
K1 K1 Si1 N3 55.97(18) 2_655 . . . ?
Si2 K1 Si1 N3 99.55(18) 2_655 . . . ?
N3 K1 Si1 C13 -17.1(2) 2_655 . . 2_655 ?
O1 K1 Si1 C13 167.9(2) . . . 2_655 ?
N3 K1 Si1 C13 -95.2(3) . . . 2_655 ?
N2 K1 Si1 C13 114.1(2) . . . 2_655 ?
C11 K1 Si1 C13 94.4(3) . . . 2_655 ?
C13 K1 Si1 C13 -67.4(3) . . . 2_655 ?
Si2 K1 Si1 C13 -120.3(2) . . . 2_655 ?
Si1 K1 Si1 C13 -39.3(2) 2_655 . . 2_655 ?
K1 K1 Si1 C13 -39.3(2) 2_655 . . 2_655 ?
Si2 K1 Si1 C13 4.3(2) 2_655 . . 2_655 ?
N3 K1 Si1 C12 164.3(3) 2_655 . . . ?
O1 K1 Si1 C12 -10.8(3) . . . . ?
N3 K1 Si1 C12 86.1(3) . . . . ?
N2 K1 Si1 C12 -64.6(3) . . . . ?
C11 K1 Si1 C12 -84.2(3) . . . . ?
C13 K1 Si1 C12 113.9(3) . . . . ?
Si2 K1 Si1 C12 61.0(3) . . . . ?
Si1 K1 Si1 C12 142.1(3) 2_655 . . . ?
K1 K1 Si1 C12 142.1(3) 2_655 . . . ?
Si2 K1 Si1 C12 -174.3(3) 2_655 . . . ?
N3 K1 Si1 K1 22.16(8) 2_655 . . 2_655 ?
O1 K1 Si1 K1 -152.85(9) . . . 2_655 ?
N3 K1 Si1 K1 -55.97(18) . . . 2_655 ?
N2 K1 Si1 K1 153.33(11) . . . 2_655 ?
C11 K1 Si1 K1 133.7(2) . . . 2_655 ?
C13 K1 Si1 K1 -28.18(14) . . . 2_655 ?
Si2 K1 Si1 K1 -81.06(4) . . . 2_655 ?
Si1 K1 Si1 K1 0.0 2_655 . . 2_655 ?
Si2 K1 Si1 K1 43.58(3) 2_655 . . 2_655 ?
N3 K1 Si2 N3 -66.1(2) 2_655 . . . ?
O1 K1 Si2 N3 143.09(19) . . . . ?
N2 K1 Si2 N3 118.1(2) . . . . ?
C11 K1 Si2 N3 41.7(2) . . . . ?
C13 K1 Si2 N3 -123.97(19) . . . . ?
Si1 K1 Si2 N3 -92.55(18) 2_655 . . . ?
Si1 K1 Si2 N3 24.18(17) . . . . ?
K1 K1 Si2 N3 -45.82(17) 2_655 . . . ?
Si2 K1 Si2 N3 -45.82(17) 2_655 . . . ?
N3 K1 Si2 C14 -24.3(7) 2_655 . . . ?
O1 K1 Si2 C14 -175.1(6) . . . . ?
N3 K1 Si2 C14 41.8(7) . . . . ?
N2 K1 Si2 C14 159.9(6) . . . . ?
C11 K1 Si2 C14 83.5(7) . . . . ?
C13 K1 Si2 C14 -82.2(7) . . . . ?
Si1 K1 Si2 C14 -50.8(6) 2_655 . . . ?
Si1 K1 Si2 C14 66.0(6) . . . . ?
K1 K1 Si2 C14 -4.0(6) 2_655 . . . ?
Si2 K1 Si2 C14 -4.0(6) 2_655 . . . ?
N3 K1 Si2 C16 172.7(2) 2_655 . . . ?
O1 K1 Si2 C16 21.9(2) . . . . ?
N3 K1 Si2 C16 -121.1(3) . . . . ?
N2 K1 Si2 C16 -3.0(2) . . . . ?
C11 K1 Si2 C16 -79.5(2) . . . . ?
C13 K1 Si2 C16 114.9(2) . . . . ?
Si1 K1 Si2 C16 146.30(19) 2_655 . . . ?
Si1 K1 Si2 C16 -96.97(19) . . . . ?
K1 K1 Si2 C16 -166.97(19) 2_655 . . . ?
Si2 K1 Si2 C16 -166.97(19) 2_655 . . . ?
N3 K1 Si2 C15 67.5(2) 2_655 . . . ?
O1 K1 Si2 C15 -83.3(2) . . . . ?
N3 K1 Si2 C15 133.6(3) . . . . ?
N2 K1 Si2 C15 -108.3(2) . . . . ?
C11 K1 Si2 C15 175.3(2) . . . . ?
C13 K1 Si2 C15 9.6(2) . . . . ?
Si1 K1 Si2 C15 41.07(18) 2_655 . . . ?
Si1 K1 Si2 C15 157.79(18) . . . . ?
K1 K1 Si2 C15 87.79(18) 2_655 . . . ?
Si2 K1 Si2 C15 87.79(18) 2_655 . . . ?
N3 K1 Si2 K1 -20.31(8) 2_655 . . 2_655 ?
O1 K1 Si2 K1 -171.08(9) . . . 2_655 ?
N3 K1 Si2 K1 45.82(17) . . . 2_655 ?
N2 K1 Si2 K1 163.95(14) . . . 2_655 ?
C11 K1 Si2 K1 87.48(11) . . . 2_655 ?
C13 K1 Si2 K1 -78.15(9) . . . 2_655 ?
Si1 K1 Si2 K1 -46.72(3) 2_655 . . 2_655 ?
Si1 K1 Si2 K1 70.00(4) . . . 2_655 ?
Si2 K1 Si2 K1 0.0 2_655 . . 2_655 ?
N3 K1 N2 C1 -143.0(3) 2_655 . . . ?
O1 K1 N2 C1 -2.0(3) . . . . ?
N3 K1 N2 C1 72.5(4) . . . . ?
C11 K1 N2 C1 102.5(3) . . . . ?
C13 K1 N2 C1 -86.4(3) . . . . ?
Si2 K1 N2 C1 32.5(4) . . . . ?
Si1 K1 N2 C1 -113.7(3) 2_655 . . . ?
Si1 K1 N2 C1 92.6(3) . . . . ?
K1 K1 N2 C1 172.8(2) 2_655 . . . ?
Si2 K1 N2 C1 -161.9(3) 2_655 . . . ?
N3 K1 N2 C2 91.2(3) 2_655 . . . ?
O1 K1 N2 C2 -127.8(4) . . . . ?
N3 K1 N2 C2 -53.3(4) . . . . ?
C11 K1 N2 C2 -23.3(3) . . . . ?
C13 K1 N2 C2 147.8(3) . . . . ?
Si2 K1 N2 C2 -93.3(3) . . . . ?
Si1 K1 N2 C2 120.5(3) 2_655 . . . ?
Si1 K1 N2 C2 -33.2(4) . . . . ?
K1 K1 N2 C2 47.0(5) 2_655 . . . ?
Si2 K1 N2 C2 72.3(3) 2_655 . . . ?
N3 K1 N2 C5 -34.6(4) 2_655 . . . ?
O1 K1 N2 C5 106.4(4) . . . . ?
N3 K1 N2 C5 -179.1(3) . . . . ?
C11 K1 N2 C5 -149.1(3) . . . . ?
C13 K1 N2 C5 22.0(3) . . . . ?
Si2 K1 N2 C5 140.9(3) . . . . ?
Si1 K1 N2 C5 -5.3(4) 2_655 . . . ?
Si1 K1 N2 C5 -159.0(3) . . . . ?
K1 K1 N2 C5 -78.8(4) 2_655 . . . ?
Si2 K1 N2 C5 -53.5(3) 2_655 . . . ?
C14 Si2 N3 Si1 70.4(4) . . . . ?
C16 Si2 N3 Si1 -52.8(4) . . . . ?
C15 Si2 N3 Si1 -170.9(3) . . . . ?
K1 Si2 N3 Si1 -122.2(4) . . . . ?
K1 Si2 N3 Si1 147.0(4) 2_655 . . . ?
C14 Si2 N3 K1 -76.6(3) . . . 2_655 ?
C16 Si2 N3 K1 160.2(2) . . . 2_655 ?
C15 Si2 N3 K1 42.2(3) . . . 2_655 ?
K1 Si2 N3 K1 90.79(19) . . . 2_655 ?
C14 Si2 N3 K1 -167.4(2) . . . . ?
C16 Si2 N3 K1 69.4(3) . . . . ?
C15 Si2 N3 K1 -48.6(2) . . . . ?
K1 Si2 N3 K1 -90.79(19) 2_655 . . . ?
C13 Si1 N3 Si2 -130.0(3) 2_655 . . . ?
C12 Si1 N3 Si2 -9.1(4) . . . . ?
K1 Si1 N3 Si2 -150.3(4) 2_655 . . . ?
K1 Si1 N3 Si2 120.7(4) . . . . ?
C13 Si1 N3 K1 20.3(3) 2_655 . . 2_655 ?
C12 Si1 N3 K1 141.2(2) . . . 2_655 ?
K1 Si1 N3 K1 -88.98(16) . . . 2_655 ?
C13 Si1 N3 K1 109.2(2) 2_655 . . . ?
C12 Si1 N3 K1 -129.9(2) . . . . ?
K1 Si1 N3 K1 88.98(16) 2_655 . . . ?
N3 K1 N3 Si2 118.9(2) 2_655 . . . ?
O1 K1 N3 Si2 -40.9(2) . . . . ?
N2 K1 N3 Si2 -92.4(2) . . . . ?
C11 K1 N3 Si2 -129.4(2) . . . . ?
C13 K1 N3 Si2 64.3(2) . . . . ?
Si1 K1 N3 Si2 93.18(16) 2_655 . . . ?
Si1 K1 N3 Si2 -135.3(3) . . . . ?
K1 K1 N3 Si2 118.9(2) 2_655 . . . ?
Si2 K1 N3 Si2 140.71(14) 2_655 . . . ?
N3 K1 N3 Si1 -105.78(19) 2_655 . . . ?
O1 K1 N3 Si1 94.44(18) . . . . ?
N2 K1 N3 Si1 42.9(3) . . . . ?
C11 K1 N3 Si1 5.90(17) . . . . ?
C13 K1 N3 Si1 -160.42(16) . . . . ?
Si2 K1 N3 Si1 135.3(3) . . . . ?
Si1 K1 N3 Si1 -131.50(15) 2_655 . . . ?
K1 K1 N3 Si1 -105.78(19) 2_655 . . . ?
Si2 K1 N3 Si1 -83.97(16) 2_655 . . . ?
N3 K1 N3 K1 0.0 2_655 . . 2_655 ?
O1 K1 N3 K1 -159.78(10) . . . 2_655 ?
N2 K1 N3 K1 148.65(16) . . . 2_655 ?
C11 K1 N3 K1 111.68(16) . . . 2_655 ?
C13 K1 N3 K1 -54.64(14) . . . 2_655 ?
Si2 K1 N3 K1 -118.9(2) . . . 2_655 ?
Si1 K1 N3 K1 -25.72(9) 2_655 . . 2_655 ?
Si1 K1 N3 K1 105.78(19) . . . 2_655 ?
Si2 K1 N3 K1 21.81(8) 2_655 . . 2_655 ?
N3 K1 O1 C8 -68.3(6) 2_655 . . . ?
N3 K1 O1 C8 75.0(6) . . . . ?
N2 K1 O1 C8 -145.6(6) . . . . ?
C11 K1 O1 C8 133.1(6) . . . . ?
C13 K1 O1 C8 -44.7(6) . . . . ?
Si2 K1 O1 C8 57.8(6) . . . . ?
Si1 K1 O1 C8 -48.1(6) 2_655 . . . ?
Si1 K1 O1 C8 103.2(6) . . . . ?
K1 K1 O1 C8 39.1(7) 2_655 . . . ?
Si2 K1 O1 C8 -107.9(6) 2_655 . . . ?
N3 K1 O1 C1 79.1(3) 2_655 . . . ?
N3 K1 O1 C1 -137.5(3) . . . . ?
N2 K1 O1 C1 1.9(3) . . . . ?
C11 K1 O1 C1 -79.5(3) . . . . ?
C13 K1 O1 C1 102.8(3) . . . . ?
Si2 K1 O1 C1 -154.7(3) . . . . ?
Si1 K1 O1 C1 99.4(3) 2_655 . . . ?
Si1 K1 O1 C1 -109.4(3) . . . . ?
K1 K1 O1 C1 -173.4(2) 2_655 . . . ?
Si2 K1 O1 C1 39.6(4) 2_655 . . . ?
C2 N2 C1 N1 -119.6(5) . . . . ?
C5 N2 C1 N1 6.1(5) . . . . ?
K1 N2 C1 N1 119.3(4) . . . . ?
C2 N2 C1 O1 124.0(5) . . . . ?
C5 N2 C1 O1 -110.2(5) . . . . ?
K1 N2 C1 O1 2.9(4) . . . . ?
C7 N1 C1 N2 -150.6(5) . . . . ?
C6 N1 C1 N2 -30.6(5) . . . . ?
C7 N1 C1 O1 -32.9(6) . . . . ?
C6 N1 C1 O1 87.2(5) . . . . ?
C8 O1 C1 N2 158.7(4) . . . . ?
K1 O1 C1 N2 -3.1(4) . . . . ?
C8 O1 C1 N1 38.4(5) . . . . ?
K1 O1 C1 N1 -123.3(3) . . . . ?
C1 N2 C2 C4 -174.4(5) . . . . ?
C5 N2 C2 C4 64.5(6) . . . . ?
K1 N2 C2 C4 -59.4(5) . . . . ?
C1 N2 C2 C3 56.1(7) . . . . ?
C5 N2 C2 C3 -64.9(6) . . . . ?
K1 N2 C2 C3 171.1(4) . . . . ?
C1 N2 C5 C6 20.3(6) . . . . ?
C2 N2 C5 C6 149.4(5) . . . . ?
K1 N2 C5 C6 -85.6(5) . . . . ?
C1 N1 C6 C5 40.8(5) . . . . ?
C7 N1 C6 C5 154.9(5) . . . . ?
N2 C5 C6 N1 -37.2(6) . . . . ?
C1 N1 C7 C8 15.8(7) . . . . ?
C6 N1 C7 C8 -96.9(6) . . . . ?
C1 O1 C8 C9 94.8(6) . . . . ?
K1 O1 C8 C9 -118.1(6) . . . . ?
C1 O1 C8 C10 -145.1(5) . . . . ?
K1 O1 C8 C10 2.0(9) . . . . ?
C1 O1 C8 C7 -26.7(6) . . . . ?
K1 O1 C8 C7 120.5(6) . . . . ?
N1 C7 C8 O1 7.3(7) . . . . ?
N1 C7 C8 C9 -112.7(6) . . . . ?
N1 C7 C8 C10 121.6(6) . . . . ?
N3 K1 C13 Si1 -10.58(14) 2_655 . . 2_655 ?
O1 K1 C13 Si1 -174.38(18) . . . 2_655 ?
N3 K1 C13 Si1 68.0(2) . . . 2_655 ?
N2 K1 C13 Si1 -126.42(18) . . . 2_655 ?
C11 K1 C13 Si1 14.7(7) . . . 2_655 ?
Si2 K1 C13 Si1 92.55(17) . . . 2_655 ?
Si1 K1 C13 Si1 54.9(3) . . . 2_655 ?
K1 K1 C13 Si1 31.12(16) 2_655 . . 2_655 ?
Si2 K1 C13 Si1 -24.85(14) 2_655 . . 2_655 ?
