#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:50:10 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178536 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/42/4064299.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_4064299
loop_
_publ_author_name
'Arrowsmith, Merle'
'Hill, Michael S.'
'Kociok-Köhn, Gabriele'
_publ_section_title
;
 Suppression of Schlenk Equilibration and Heavier Alkaline Earth Alkyl
 Catalysis: A Dearomatization Strategy
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1291
_journal_paper_doi               10.1021/om200028m
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C86 H118 K2 N4 Si4, 2(C7 H8)'
_chemical_formula_sum            'C100 H134 K2 N4 Si4'
_chemical_formula_weight         1582.67
_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                110.607(2)
_cell_angle_beta                 96.794(3)
_cell_angle_gamma                97.900(2)
_cell_formula_units_Z            1
_cell_length_a                   12.8884(5)
_cell_length_b                   13.4573(5)
_cell_length_c                   15.4273(6)
_cell_measurement_reflns_used    29060
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.910
_cell_volume                     2440.37(17)
_computing_cell_refinement       'HKL Scalepack (Otwinski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
 DENZO-SCALEPACK Z. Otwinowski and W. Minor, " 
 Processing of X-ray Diffraction Data Collected in Oscillation Mode ", 
 Methods in Enzymology, Volume 276: Macromolecular Crystallography, 
 part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
 SHELXL97 -Program for Crystal Structure Analysis (Release 97-2). 
 Sheldrick, G.M., Institüt für Anorganische Chemie der Universität, 
 Tammanstrasse 4, D-3400 Göttingen, Germany, 1998 
;
_computing_structure_solution
; 
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
 (1999) J. Appl. Cryst. 32, 115-119
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '174 2.0 degree images with ω 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  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27778
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         6.40
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  0.9812
_exptl_absorpt_correction_T_min  0.9311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
Sortav (Blessing 1995)
;
_exptl_crystal_colour            'green blue'
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         8336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0704
_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)+(0.0212P)²+5.2340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1528
_refine_ls_wR_factor_ref         0.1706
_reflns_number_gt                6190
_reflns_number_total             8336
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200028m_si_001.cif
_cod_data_source_block           h09msh22
_cod_original_cell_volume        2440.37(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4064299
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
K K 0.45352(7) 0.12379(8) 0.12664(6) 0.0456(3) Uani 1 1 d .
N1 N 0.2789(2) 0.2106(2) 0.11273(19) 0.0269(6) Uani 1 1 d .
N2 N 0.3700(2) 0.1102(2) -0.04725(19) 0.0262(6) Uani 1 1 d .
Si1 Si 0.15028(9) 0.41922(8) -0.25277(8) 0.0391(3) Uani 1 1 d .
Si2 Si -0.03546(8) 0.24476(9) -0.41782(7) 0.0342(3) Uani 1 1 d .
C1 C 0.2354(3) 0.2632(3) 0.1935(2) 0.0271(7) Uani 1 1 d .
C2 C 0.2535(3) 0.3767(3) 0.2336(2) 0.0322(8) Uani 1 1 d .
C3 C 0.3157(3) 0.4458(3) 0.1899(3) 0.0416(9) Uani 1 1 d .
H3 H 0.3109 0.4008 0.1219 0.050 Uiso 1 1 calc R
C4 C 0.2702(5) 0.5467(4) 0.1955(4) 0.0674(14) Uani 1 1 d .
H4A H 0.1951 0.5250 0.1651 0.101 Uiso 1 1 calc R
H4B H 0.3101 0.5858 0.1632 0.101 Uiso 1 1 calc R
H4C H 0.2763 0.5937 0.2616 0.101 Uiso 1 1 calc R
C5 C 0.4328(4) 0.4771(4) 0.2356(4) 0.0667(14) Uani 1 1 d .
H5A H 0.4606 0.4117 0.2318 0.100 Uiso 1 1 calc R
H5B H 0.4403 0.5245 0.3018 0.100 Uiso 1 1 calc R
H5C H 0.4729 0.5152 0.2027 0.100 Uiso 1 1 calc R
C6 C 0.2152(3) 0.4248(3) 0.3157(3) 0.0386(9) Uani 1 1 d .
H6 H 0.2277 0.5015 0.3442 0.046 Uiso 1 1 calc R
C7 C 0.1596(3) 0.3643(3) 0.3570(3) 0.0418(9) Uani 1 1 d .
H7 H 0.1323 0.3989 0.4122 0.050 Uiso 1 1 calc R
C8 C 0.1439(3) 0.2519(3) 0.3170(3) 0.0374(8) Uani 1 1 d .
H8 H 0.1058 0.2101 0.3456 0.045 Uiso 1 1 calc R
C9 C 0.1826(3) 0.1996(3) 0.2362(2) 0.0299(7) Uani 1 1 d .
C10 C 0.1656(3) 0.0765(3) 0.1927(3) 0.0396(9) Uani 1 1 d .
H10 H 0.2225 0.0584 0.1543 0.047 Uiso 1 1 calc R
C11 C 0.0602(5) 0.0290(4) 0.1256(4) 0.0767(17) Uani 1 1 d .
H11A H 0.0513 -0.0500 0.0987 0.115 Uiso 1 1 calc R
H11B H 0.0590 0.0570 0.0748 0.115 Uiso 1 1 calc R
H11C H 0.0021 0.0493 0.1596 0.115 Uiso 1 1 calc R
C12 C 0.1772(4) 0.0236(4) 0.2647(3) 0.0537(11) Uani 1 1 d .
H12A H 0.1658 -0.0551 0.2321 0.080 Uiso 1 1 calc R
H12B H 0.1243 0.0416 0.3055 0.080 Uiso 1 1 calc R
H12C H 0.2488 0.0502 0.3028 0.080 Uiso 1 1 calc R
C13 C 0.4060(3) 0.0570(3) -0.1318(2) 0.0278(7) Uani 1 1 d .
C14 C 0.3477(3) -0.0448(3) -0.1982(2) 0.0330(8) Uani 1 1 d .
C15 C 0.2452(3) -0.0973(3) -0.1788(3) 0.0386(9) Uani 1 1 d .
H15 H 0.2080 -0.0379 -0.1461 0.046 Uiso 1 1 calc R
C16 C 0.2701(4) -0.1551(4) -0.1123(4) 0.0616(13) Uani 1 1 d .
H16A H 0.2034 -0.1881 -0.1003 0.092 Uiso 1 1 calc R
H16B H 0.3129 -0.1030 -0.0528 0.092 Uiso 1 1 calc R
H16C H 0.3099 -0.2115 -0.1410 0.092 Uiso 1 1 calc R
C17 C 0.1684(4) -0.1748(4) -0.2669(4) 0.0611(13) Uani 1 1 d .
H17A H 0.1043 -0.2046 -0.2490 0.092 Uiso 1 1 calc R
H17B H 0.2027 -0.2338 -0.3009 0.092 Uiso 1 1 calc R
H17C H 0.1487 -0.1358 -0.3074 0.092 Uiso 1 1 calc R
C18 C 0.3874(3) -0.0950(3) -0.2788(3) 0.0418(9) Uani 1 1 d .
H18 H 0.3478 -0.1616 -0.3243 0.050 Uiso 1 1 calc R
C19 C 0.4824(4) -0.0509(4) -0.2947(3) 0.0499(11) Uani 1 1 d .
H19 H 0.5083 -0.0873 -0.3502 0.060 Uiso 1 1 calc R
C20 C 0.5405(3) 0.0467(4) -0.2297(3) 0.0449(10) Uani 1 1 d .
H20 H 0.6065 0.0763 -0.2410 0.054 Uiso 1 1 calc R
C21 C 0.5038(3) 0.1030(3) -0.1471(2) 0.0316(8) Uani 1 1 d .
C22 C 0.5629(3) 0.2148(3) -0.0800(3) 0.0360(8) Uani 1 1 d .
H22 H 0.5573 0.2189 -0.0147 0.043 Uiso 1 1 calc R
C23 C 0.5085(3) 0.3020(3) -0.0961(4) 0.0520(11) Uani 1 1 d .
H23A H 0.5472 0.3734 -0.0523 0.078 Uiso 1 1 calc R
H23B H 0.4350 0.2913 -0.0855 0.078 Uiso 1 1 calc R
H23C H 0.5083 0.2974 -0.1609 0.078 Uiso 1 1 calc R
C24 C 0.6812(3) 0.2362(4) -0.0839(4) 0.0524(11) Uani 1 1 d .
H24A H 0.7144 0.3090 -0.0389 0.079 Uiso 1 1 calc R
H24B H 0.6900 0.2307 -0.1476 0.079 Uiso 1 1 calc R
H24C H 0.7153 0.1827 -0.0678 0.079 Uiso 1 1 calc R
C25 C 0.2349(2) 0.2020(2) 0.0309(2) 0.0243(7) Uani 1 1 d .
C26 C 0.1367(3) 0.2375(3) 0.0003(2) 0.0273(7) Uani 1 1 d .
C27 C 0.0584(3) 0.2828(3) 0.0444(2) 0.0329(8) Uani 1 1 d .
H27 H 0.0603 0.2988 0.1097 0.039 Uiso 1 1 calc R
C28 C -0.0244(3) 0.3046(3) -0.0099(3) 0.0368(8) Uani 1 1 d .
H28 H -0.0795 0.3355 0.0192 0.044 Uiso 1 1 calc R
C29 C -0.0272(3) 0.2820(3) -0.1051(3) 0.0355(8) Uani 1 1 d .
H29 H -0.0842 0.2977 -0.1399 0.043 Uiso 1 1 calc R
C30 C 0.0520(3) 0.2366(3) -0.1511(2) 0.0260(7) Uani 1 1 d .
C31 C 0.0525(3) 0.2069(3) -0.2565(2) 0.0292(7) Uani 1 1 d .
H31 H -0.0092 0.1459 -0.2906 0.035 Uiso 1 1 calc R
C32 C 0.1520(3) 0.1648(3) -0.2839(2) 0.0344(8) Uani 1 1 d .
H32 H 0.1625 0.1521 -0.3465 0.041 Uiso 1 1 calc R
C33 C 0.2270(3) 0.1436(3) -0.2274(2) 0.0323(8) Uani 1 1 d .
H33 H 0.2848 0.1142 -0.2524 0.039 Uiso 1 1 calc R
C34 C 0.2210(3) 0.1649(3) -0.1301(2) 0.0271(7) Uani 1 1 d .
C35 C 0.1330(3) 0.2146(3) -0.0966(2) 0.0251(7) Uani 1 1 d .
C36 C 0.2832(3) 0.1523(3) -0.0558(2) 0.0259(7) Uani 1 1 d .
C37 C 0.0352(3) 0.3012(3) -0.2912(2) 0.0299(7) Uani 1 1 d .
H37 H -0.0201 0.3330 -0.2560 0.036 Uiso 1 1 calc R
C38 C 0.2448(4) 0.4021(4) -0.3378(4) 0.0636(13) Uani 1 1 d .
H38A H 0.2974 0.4693 -0.3190 0.095 Uiso 1 1 calc R
H38B H 0.2052 0.3852 -0.4011 0.095 Uiso 1 1 calc R
H38C H 0.2814 0.3429 -0.3378 0.095 Uiso 1 1 calc R
C39 C 0.2294(4) 0.4456(4) -0.1344(3) 0.0539(11) Uani 1 1 d .
H39A H 0.2588 0.3816 -0.1361 0.081 Uiso 1 1 calc R
H39B H 0.1831 0.4612 -0.0871 0.081 Uiso 1 1 calc R
H39C H 0.2877 0.5077 -0.1178 0.081 Uiso 1 1 calc R
C40 C 0.0944(4) 0.5430(3) -0.2436(4) 0.0618(13) Uani 1 1 d .
H40A H 0.1498 0.6075 -0.2092 0.093 Uiso 1 1 calc R
H40B H 0.0345 0.5452 -0.2098 0.093 Uiso 1 1 calc R
H40C H 0.0699 0.5410 -0.3068 0.093 Uiso 1 1 calc R
C41 C -0.1687(3) 0.1645(4) -0.4252(3) 0.0589(12) Uani 1 1 d .
H41A H -0.2081 0.2102 -0.3820 0.088 Uiso 1 1 calc R
H41B H -0.1593 0.1024 -0.4079 0.088 Uiso 1 1 calc R
H41C H -0.2084 0.1387 -0.4897 0.088 Uiso 1 1 calc R
C42 C -0.0567(4) 0.3548(4) -0.4616(3) 0.0501(11) Uani 1 1 d .
H42A H -0.0953 0.3228 -0.5267 0.075 Uiso 1 1 calc R
H42B H 0.0124 0.3975 -0.4591 0.075 Uiso 1 1 calc R
H42C H -0.0983 0.4017 -0.4219 0.075 Uiso 1 1 calc R
C43 C 0.0366(4) 0.1524(3) -0.5006(3) 0.0442(10) Uani 1 1 d .
H43A H -0.0050 0.1246 -0.5646 0.066 Uiso 1 1 calc R
H43B H 0.0457 0.0918 -0.4811 0.066 Uiso 1 1 calc R
H43C H 0.1065 0.1925 -0.4995 0.066 Uiso 1 1 calc R
C51 C 0.4468(5) 0.2130(6) 0.5270(4) 0.0848(19) Uani 1 1 d .
C52 C 0.3914(5) 0.2590(5) 0.4770(4) 0.0744(17) Uani 1 1 d .
H52 H 0.3159 0.2423 0.4668 0.089 Uiso 1 1 calc R
C53 C 0.4386(5) 0.3284(6) 0.4401(5) 0.0859(19) Uani 1 1 d .
H53 H 0.3968 0.3587 0.4047 0.103 Uiso 1 1 calc R
C54 C 0.5505(7) 0.3540(6) 0.4558(6) 0.111(3) Uani 1 1 d .
H54 H 0.5874 0.4021 0.4320 0.134 Uiso 1 1 calc R
C55 C 0.6070(5) 0.3019(6) 0.5113(5) 0.095(3) Uani 1 1 d .
H55 H 0.6826 0.3167 0.5252 0.113 Uiso 1 1 calc R
C56 C 0.5514(6) 0.2339(6) 0.5420(5) 0.092(2) Uani 1 1 d .
H56 H 0.5889 0.1992 0.5761 0.111 Uiso 1 1 calc R
C57 C 0.3923(8) 0.1328(8) 0.5631(7) 0.130(3) Uani 1 1 d .
H57A H 0.3801 0.0599 0.5147 0.195 Uiso 1 1 calc R
H57B H 0.3239 0.1512 0.5783 0.195 Uiso 1 1 calc R
H57C H 0.4375 0.1353 0.6199 0.195 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'
Si Si 0.0817 0.0704 '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'
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
N1 K N2 63.52(8) . .
N1 K C18 139.45(10) . 2_655
N2 K C18 157.00(10) . 2_655
N1 K C14 165.13(9) . 2_655
N2 K C14 131.35(9) . 2_655
C18 K C14 25.68(10) 2_655 2_655
N1 K C19 121.51(10) . 2_655
N2 K C19 159.51(11) . 2_655
C18 K C19 25.43(12) 2_655 2_655
C14 K C19 45.15(11) 2_655 2_655
N1 K C20 119.81(10) . 2_655
N2 K C20 134.47(10) . 2_655
C18 K C20 44.35(12) 2_655 2_655
C14 K C20 52.09(10) 2_655 2_655
C19 K C20 25.08(11) 2_655 2_655
N1 K C13 158.42(9) . 2_655
N2 K C13 115.25(8) . 2_655
C18 K C13 44.79(9) 2_655 2_655
C14 K C13 25.80(9) 2_655 2_655
C19 K C13 51.85(10) 2_655 2_655
C20 K C13 43.90(9) 2_655 2_655
N1 K C21 134.09(9) . 2_655
N2 K C21 116.49(9) . 2_655
C18 K C21 51.93(10) 2_655 2_655
C14 K C21 44.93(9) 2_655 2_655
C19 K C21 44.39(10) 2_655 2_655
C20 K C21 24.95(9) 2_655 2_655
C13 K C21 24.89(9) 2_655 2_655
N1 K C25 18.89(8) . .
N2 K C25 44.65(8) . .
C18 K C25 158.33(9) 2_655 .
C14 K C25 175.96(9) 2_655 .
C19 K C25 138.08(10) 2_655 .
C20 K C25 129.31(10) 2_655 .
C13 K C25 151.49(9) 2_655 .
C21 K C25 134.20(9) 2_655 .
N1 K C36 43.87(8) . .
N2 K C36 19.65(8) . .
C18 K C36 176.58(10) 2_655 .
C14 K C36 151.00(9) 2_655 .
C19 K C36 157.10(11) 2_655 .
C20 K C36 136.74(10) 2_655 .
C13 K C36 132.77(8) 2_655 .
C21 K C36 127.29(9) 2_655 .
C25 K C36 25.01(7) . .
N1 K K 122.59(7) . 2_655
N2 K K 61.82(6) . 2_655
C18 K K 96.44(7) 2_655 2_655
C14 K K 71.64(7) 2_655 2_655
C19 K K 104.65(8) 2_655 2_655
C20 K K 88.23(8) 2_655 2_655
C13 K K 53.70(6) 2_655 2_655
C21 K K 63.38(6) 2_655 2_655
C25 K K 104.37(6) . 2_655
C36 K K 80.58(6) . 2_655
C25 N1 C1 120.5(3) . .
C25 N1 K 118.2(2) . .
C1 N1 K 121.28(19) . .
C36 N2 C13 116.3(3) . .
C36 N2 K 117.4(2) . .
C13 N2 K 126.18(18) . .
C40 Si1 C38 108.3(2) . .
C40 Si1 C39 107.1(2) . .
C38 Si1 C39 107.6(2) . .
C40 Si1 C37 107.8(2) . .
C38 Si1 C37 112.8(2) . .
C39 Si1 C37 112.95(18) . .
C41 Si2 C42 108.1(2) . .
C41 Si2 C43 107.3(2) . .
C42 Si2 C43 107.67(19) . .
C41 Si2 C37 108.38(19) . .
C42 Si2 C37 111.65(18) . .
C43 Si2 C37 113.55(16) . .
C9 C1 C2 121.3(3) . .
C9 C1 N1 118.5(3) . .
C2 C1 N1 120.0(3) . .
C6 C2 C1 118.1(3) . .
C6 C2 C3 120.6(3) . .
C1 C2 C3 121.3(3) . .
C5 C3 C2 110.4(3) . .
C5 C3 C4 110.5(4) . .
C2 C3 C4 112.6(3) . .
C5 C3 H3 107.7 . .
C2 C3 H3 107.7 . .
C4 C3 H3 107.7 . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C6 C2 121.8(3) . .
C7 C6 H6 119.1 . .
C2 C6 H6 119.1 . .
C6 C7 C8 119.3(3) . .
C6 C7 H7 120.4 . .
C8 C7 H7 120.4 . .
C9 C8 C7 121.4(3) . .
C9 C8 H8 119.3 . .
C7 C8 H8 119.3 . .
C8 C9 C1 118.1(3) . .
C8 C9 C10 121.3(3) . .
C1 C9 C10 120.6(3) . .
C11 C10 C12 111.2(4) . .
C11 C10 C9 111.2(3) . .
C12 C10 C9 113.8(3) . .
C11 C10 H10 106.7 . .
C12 C10 H10 106.7 . .
C9 C10 H10 106.7 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C21 C13 N2 119.0(3) . .
C21 C13 C14 120.2(3) . .
N2 C13 C14 120.7(3) . .
C21 C13 K 79.39(18) . 2_655
N2 C13 K 115.61(19) . 2_655
C14 C13 K 72.78(17) . 2_655
C18 C14 C13 118.7(4) . .
C18 C14 C15 121.2(3) . .
C13 C14 C15 120.1(3) . .
C18 C14 K 75.7(2) . 2_655
C13 C14 K 81.42(18) . 2_655
C15 C14 K 111.9(2) . 2_655
C16 C15 C17 109.8(3) . .
C16 C15 C14 110.4(3) . .
C17 C15 C14 114.1(4) . .
C16 C15 H15 107.4 . .
C17 C15 H15 107.4 . .
C14 C15 H15 107.4 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 C14 121.7(4) . .
C19 C18 K 79.1(2) . 2_655
C14 C18 K 78.6(2) . 2_655
C19 C18 H18 119.2 . .
C14 C18 H18 119.2 . .
K C18 H18 113.3 2_655 .
C18 C19 C20 120.0(4) . .
C18 C19 K 75.4(2) . 2_655
C20 C19 K 80.7(2) . 2_655
C18 C19 H19 120.0 . .
C20 C19 H19 120.0 . .
K C19 H19 114.3 2_655 .
C19 C20 C21 121.3(4) . .
C19 C20 K 74.2(2) . 2_655
C21 C20 K 80.2(2) . 2_655
C19 C20 H20 119.4 . .
C21 C20 H20 119.4 . .
K C20 H20 116.9 2_655 .
C20 C21 C13 118.2(3) . .
C20 C21 C22 121.2(3) . .
C13 C21 C22 120.4(3) . .
C20 C21 K 74.9(2) . 2_655
C13 C21 K 75.71(19) . 2_655
C22 C21 K 123.8(2) . 2_655
C21 C22 C23 110.4(3) . .
C21 C22 C24 113.7(3) . .
C23 C22 C24 111.2(3) . .
C21 C22 H22 107.1 . .
C23 C22 H22 107.1 . .
C24 C22 H22 107.1 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N1 C25 C26 130.7(3) . .
N1 C25 C36 121.7(3) . .
C26 C25 C36 107.6(3) . .
C26 C25 K 173.4(2) . .
C36 C25 K 78.84(16) . .
C27 C26 C35 120.2(3) . .
C27 C26 C25 134.9(3) . .
C35 C26 C25 104.9(3) . .
C26 C27 C28 118.1(3) . .
C26 C27 H27 120.9 . .
C28 C27 H27 120.9 . .
C29 C28 C27 121.2(3) . .
C29 C28 H28 119.4 . .
C27 C28 H28 119.4 . .
C28 C29 C30 121.6(3) . .
C28 C29 H29 119.2 . .
C30 C29 H29 119.2 . .
C35 C30 C29 116.6(3) . .
C35 C30 C31 119.0(3) . .
C29 C30 C31 124.4(3) . .
C32 C31 C30 111.6(3) . .
C32 C31 C37 111.3(3) . .
C30 C31 C37 113.4(3) . .
C32 C31 H31 106.7 . .
C30 C31 H31 106.7 . .
C37 C31 H31 106.7 . .
C33 C32 C31 126.0(3) . .
C33 C32 H32 117.0 . .
C31 C32 H32 117.0 . .
C32 C33 C34 121.3(3) . .
C32 C33 H33 119.4 . .
C34 C33 H33 119.4 . .
C36 C34 C33 135.1(3) . .
C36 C34 C35 109.2(3) . .
C33 C34 C35 115.7(3) . .
C30 C35 C26 122.3(3) . .
C30 C35 C34 126.0(3) . .
C26 C35 C34 111.7(3) . .
N2 C36 C34 134.5(3) . .
N2 C36 C25 119.0(3) . .
C34 C36 C25 106.4(3) . .
C34 C36 K 176.7(2) . .
C25 C36 K 76.16(17) . .
C31 C37 Si1 116.0(2) . .
C31 C37 Si2 110.5(2) . .
Si1 C37 Si2 118.62(19) . .
C31 C37 H37 103.0 . .
Si1 C37 H37 103.0 . .
Si2 C37 H37 103.0 . .
Si1 C38 H38A 109.5 . .
Si1 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
Si1 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
Si1 C39 H39A 109.5 . .
Si1 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
Si1 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
Si1 C40 H40A 109.5 . .
Si1 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
Si1 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
Si2 C41 H41A 109.5 . .
Si2 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
Si2 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
Si2 C42 H42A 109.5 . .
Si2 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
Si2 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
Si2 C43 H43A 109.5 . .
Si2 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
Si2 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C56 C51 C52 120.0(8) . .
C56 C51 C57 118.0(8) . .
C52 C51 C57 121.9(7) . .
C51 C52 C53 123.3(7) . .
C51 C52 H52 118.4 . .
C53 C52 H52 118.4 . .
C52 C53 C54 118.5(7) . .
C52 C53 H53 120.8 . .
C54 C53 H53 120.8 . .
C53 C54 C55 116.0(8) . .
C53 C54 H54 122.0 . .
C55 C54 H54 122.0 . .
C56 C55 C54 119.6(6) . .
C56 C55 H55 120.2 . .
C54 C55 H55 120.2 . .
C51 C56 C55 122.6(7) . .
C51 C56 H56 118.7 . .
C55 C56 H56 118.7 . .
C51 C57 H57A 109.5 . .
C51 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C51 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K N1 2.694(3) .
K N2 2.703(3) .
K C18 3.096(4) 2_655
K C14 3.133(3) 2_655
K C19 3.142(4) 2_655
K C20 3.223(4) 2_655
K C13 3.243(3) 2_655
K C21 3.289(3) 2_655
K C25 3.487(3) .
K C36 3.523(3) .
N1 C25 1.281(4) .
N1 C1 1.422(4) .
N2 C36 1.335(4) .
N2 C13 1.417(4) .
Si1 C40 1.870(4) .
Si1 C38 1.871(5) .
Si1 C39 1.872(4) .
Si1 C37 1.886(4) .
Si2 C41 1.866(5) .
Si2 C42 1.870(4) .
Si2 C43 1.876(4) .
Si2 C37 1.888(4) .
C1 C9 1.404(5) .
C1 C2 1.405(5) .
C2 C6 1.389(5) .
C2 C3 1.524(5) .
C3 C5 1.522(6) .
C3 C4 1.531(6) .
C3 H3 1.0000 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.376(6) .
C6 H6 0.9500 .
C7 C8 1.393(5) .
C7 H7 0.9500 .
C8 C9 1.387(5) .
C8 H8 0.9500 .
C9 C10 1.526(5) .
C10 C11 1.513(6) .
C10 C12 1.519(6) .
C10 H10 1.0000 .
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 C21 1.409(5) .
C13 C14 1.427(5) .
C13 K 3.243(3) 2_655
C14 C18 1.385(5) .
C14 C15 1.524(5) .
C14 K 3.133(3) 2_655
C15 C16 1.521(6) .
C15 C17 1.521(5) .
C15 H15 1.0000 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.374(6) .
C18 K 3.096(4) 2_655
C18 H18 0.9500 .
C19 C20 1.384(6) .
C19 K 3.142(4) 2_655
C19 H19 0.9500 .
C20 C21 1.408(5) .
C20 K 3.223(4) 2_655
C20 H20 0.9500 .
C21 C22 1.522(5) .
C21 K 3.289(3) 2_655
C22 C23 1.523(5) .
C22 C24 1.526(5) .
C22 H22 1.0000 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.496(4) .
C25 C36 1.518(4) .
C26 C27 1.374(5) .
C26 C35 1.410(5) .
C27 C28 1.406(5) .
C27 H27 0.9500 .
C28 C29 1.385(5) .
C28 H28 0.9500 .
C29 C30 1.399(5) .
C29 H29 0.9500 .
C30 C35 1.391(4) .
C30 C31 1.533(5) .
C31 C32 1.517(5) .
C31 C37 1.574(4) .
C31 H31 1.0000 .
C32 C33 1.351(5) .
C32 H32 0.9500 .
C33 C34 1.440(5) .
C33 H33 0.9500 .
C34 C36 1.393(4) .
C34 C35 1.451(4) .
C37 H37 1.0000 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C51 C56 1.314(9) .
C51 C52 1.348(8) .
C51 C57 1.508(11) .
C52 C53 1.365(9) .
C52 H52 0.9500 .
C53 C54 1.407(10) .
C53 H53 0.9500 .
C54 C55 1.474(11) .
C54 H54 0.9500 .
C55 C56 1.335(11) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
