#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:09:19 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179525 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/22/4342277.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_4342277
loop_
_publ_author_name
'Lui, Melanie W.'
'Merten, Christian'
'Ferguson, Michael J.'
'McDonald, Robert'
'Xu, Yunjie'
'Rivard, Eric'
_publ_section_title
;
 Contrasting reactivities of silicon and germanium complexes supported by
 an N-heterocyclic guanidine ligand.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2040
_journal_page_last               2049
_journal_paper_doi               10.1021/ic5029838
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C54 H72 N6 Si, 2(C7 H8), 2(K)'
_chemical_formula_sum            'C68 H88 K2 N6 Si'
_chemical_formula_weight         1095.73
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7413(5)
_cell_length_b                   16.9705(5)
_cell_length_c                   23.1230(7)
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.40
_cell_volume                     6177.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick 2013)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            52442
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         1.761
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9235
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_description       block
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.376
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.136
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         7081
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0561P)²+3.1404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1274
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5463
_reflns_number_total             7081
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5029838_si_002.cif
_cod_data_source_block           riv13e7
_cod_depositor_comments
'Adding full bibliography for 4342273--4342281.cif.'
_cod_database_code               4342277
#BEGIN Tags that were not found in dictionaries:
_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. 
;
_shelx_estimated_absorpt_t_min   0.923
_shelx_estimated_absorpt_t_max   0.971
_shelxl_version_number           2013-3
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-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_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
K K 0.77844(3) 0.56620(2) 0.86636(2) 0.04286(12) Uani 1 1 d . . . . .
Si Si 0.7500 0.7500 0.92612(3) 0.02605(13) Uani 1 2 d S T P . .
N1 N 0.83349(8) 0.71498(7) 0.88615(5) 0.0289(3) Uani 1 1 d . . . . .
N2 N 0.91212(9) 0.72007(9) 0.79737(6) 0.0411(4) Uani 1 1 d . . . . .
N3 N 0.83403(9) 0.82582(8) 0.81955(6) 0.0379(3) Uani 1 1 d . . . . .
C1 C 0.85595(9) 0.75304(9) 0.83804(7) 0.0307(3) Uani 1 1 d . . . . .
C2 C 0.92197(14) 0.77432(13) 0.75255(9) 0.0557(6) Uani 1 1 d . . . . .
H2 H 0.9552 0.7682 0.7185 0.067 Uiso 1 1 calc R U . . .
C3 C 0.87490(13) 0.83673(12) 0.76746(9) 0.0517(5) Uani 1 1 d . . . . .
H3 H 0.8702 0.8832 0.7448 0.062 Uiso 1 1 calc R U . . .
C11 C 0.94706(12) 0.64215(11) 0.79798(8) 0.0447(4) Uani 1 1 d . . . . .
C12 C 0.91256(13) 0.58441(12) 0.76135(9) 0.0503(5) Uani 1 1 d . . . . .
C13 C 0.94434(16) 0.50768(14) 0.76644(11) 0.0632(6) Uani 1 1 d . . . . .
H13 H 0.9221 0.4674 0.7423 0.076 Uiso 1 1 calc R U . . .
C14 C 1.00665(18) 0.48945(15) 0.80543(11) 0.0723(7) Uani 1 1 d . . . . .
H14 H 1.0245 0.4363 0.8098 0.087 Uiso 1 1 calc R U . . .
C15 C 1.04333(16) 0.54717(16) 0.83823(11) 0.0680(7) Uani 1 1 d . . . . .
H15 H 1.0882 0.5337 0.8638 0.082 Uiso 1 1 calc R U . . .
C16 C 1.01632(13) 0.62596(13) 0.83503(9) 0.0520(5) Uani 1 1 d . . . . .
C17 C 0.84688(14) 0.60316(14) 0.71501(10) 0.0595(6) Uani 1 1 d . . . . .
H17 H 0.8173 0.6531 0.7260 0.071 Uiso 1 1 calc R U . . .
C18 C 0.77988(17) 0.53895(17) 0.70701(12) 0.0760(7) Uani 1 1 d . . . . .
H18A H 0.7507 0.5296 0.7438 0.114 Uiso 1 1 calc R U . . .
H18B H 0.8074 0.4902 0.6942 0.114 Uiso 1 1 calc R U . . .
H18C H 0.7385 0.5558 0.6779 0.114 Uiso 1 1 calc R U . . .
C19 C 0.89196(19) 0.61626(18) 0.65671(11) 0.0799(8) Uani 1 1 d . . . . .
H19A H 0.8496 0.6277 0.6268 0.120 Uiso 1 1 calc R U . . .
H19B H 0.9236 0.5686 0.6461 0.120 Uiso 1 1 calc R U . . .
H19C H 0.9314 0.6607 0.6601 0.120 Uiso 1 1 calc R U . . .
C20 C 1.06132(14) 0.68991(16) 0.86810(10) 0.0607(6) Uani 1 1 d . . . . .
H20 H 1.0174 0.7194 0.8907 0.073 Uiso 1 1 calc R U . . .
C21 C 1.12806(16) 0.6598(2) 0.91115(12) 0.0839(9) Uani 1 1 d . . . . .
H21A H 1.1538 0.7047 0.9313 0.126 Uiso 1 1 calc R U . . .
H21B H 1.1722 0.6307 0.8903 0.126 Uiso 1 1 calc R U . . .
H21C H 1.1008 0.6250 0.9394 0.126 Uiso 1 1 calc R U . . .
C22 C 1.10530(18) 0.74928(18) 0.82757(12) 0.0783(7) Uani 1 1 d . . . . .
H22A H 1.0635 0.7712 0.8006 0.117 Uiso 1 1 calc R U . . .
H22B H 1.1502 0.7225 0.8058 0.117 Uiso 1 1 calc R U . . .
H22C H 1.1302 0.7920 0.8505 0.117 Uiso 1 1 calc R U . . .
C31 C 0.77756(10) 0.84144(9) 0.97458(7) 0.0313(3) Uani 1 1 d . . . . .
C32 C 0.85604(11) 0.88361(10) 0.97351(7) 0.0378(4) Uani 1 1 d . . . . .
C33 C 0.86264(15) 0.95710(12) 1.00085(9) 0.0526(5) Uani 1 1 d . . . . .
H33 H 0.9152 0.9846 0.9992 0.063 Uiso 1 1 calc R U . . .
C34 C 0.79595(16) 0.99046(13) 1.02973(10) 0.0629(6) Uani 1 1 d . . . . .
H34 H 0.8013 1.0413 1.0465 0.075 Uiso 1 1 calc R U . . .
C35 C 0.72127(15) 0.94949(12) 1.03408(9) 0.0531(5) Uani 1 1 d . . . . .
H35 H 0.6753 0.9716 1.0552 0.064 Uiso 1 1 calc R U . . .
C36 C 0.71157(11) 0.87537(10) 1.00790(7) 0.0372(4) Uani 1 1 d . . . . .
C37 C 0.93827(11) 0.85389(11) 0.94678(9) 0.0466(5) Uani 1 1 d . . . . .
H37 H 0.9260 0.8028 0.9269 0.056 Uiso 1 1 calc R U . . .
C38 C 0.97530(14) 0.91062(14) 0.90213(10) 0.0615(6) Uani 1 1 d . . . . .
H38A H 0.9341 0.9187 0.8709 0.092 Uiso 1 1 calc R U . . .
H38B H 1.0277 0.8883 0.8861 0.092 Uiso 1 1 calc R U . . .
H38C H 0.9879 0.9612 0.9207 0.092 Uiso 1 1 calc R U . . .
C39 C 1.00469(15) 0.83829(15) 0.99426(12) 0.0701(7) Uani 1 1 d . . . . .
H39A H 1.0573 0.8190 0.9765 0.105 Uiso 1 1 calc R U . . .
H39B H 0.9828 0.7987 1.0212 0.105 Uiso 1 1 calc R U . . .
H39C H 1.0163 0.8873 1.0152 0.105 Uiso 1 1 calc R U . . .
C40 C 0.62819(12) 0.83345(11) 1.02003(8) 0.0407(4) Uani 1 1 d . . . . .
H40 H 0.6286 0.7826 0.9981 0.049 Uiso 1 1 calc R U . . .
C41 C 0.55124(14) 0.88033(15) 1.00029(10) 0.0614(6) Uani 1 1 d . . . . .
H41A H 0.4994 0.8507 1.0091 0.092 Uiso 1 1 calc R U . . .
H41B H 0.5548 0.8895 0.9585 0.092 Uiso 1 1 calc R U . . .
H41C H 0.5499 0.9310 1.0206 0.092 Uiso 1 1 calc R U . . .
C42 C 0.62177(15) 0.81375(15) 1.08437(9) 0.0608(6) Uani 1 1 d . . . . .
H42A H 0.5680 0.7865 1.0919 0.091 Uiso 1 1 calc R U . . .
H42B H 0.6239 0.8625 1.1070 0.091 Uiso 1 1 calc R U . . .
H42C H 0.6693 0.7796 1.0955 0.091 Uiso 1 1 calc R U . . .
C50A C 0.8577(5) 0.3314(6) 0.9149(4) 0.116(3) Uiso 0.412(3) 1 d D . P A 1
H50A H 0.8364 0.3124 0.9522 0.140 Uiso 0.412(3) 1 calc R U P A 1
H50B H 0.8951 0.3768 0.9213 0.140 Uiso 0.412(3) 1 calc R U P A 1
H50C H 0.8896 0.2893 0.8957 0.140 Uiso 0.412(3) 1 calc R U P A 1
C51A C 0.7856(2) 0.3553(3) 0.8782(2) 0.0556(14) Uiso 0.412(3) 1 d G . P A 1
C52A C 0.7087(3) 0.3788(3) 0.90219(12) 0.059(3) Uiso 0.412(3) 1 d DG . P A 1
H52A H 0.6970 0.3664 0.9437 0.071 Uiso 0.412(3) 1 calc R U P A 1
C53A C 0.6410(2) 0.3985(3) 0.8664(2) 0.0581(14) Uiso 0.412(3) 1 d G . P A 1
H53B H 0.5884 0.4146 0.8828 0.070 Uiso 0.412(3) 1 calc R U P A 1
C54A C 0.6501(3) 0.3947(3) 0.80671(18) 0.0575(14) Uiso 0.412(3) 1 d G . P A 1
H54A H 0.6038 0.4082 0.7823 0.069 Uiso 0.412(3) 1 calc R U P A 1
C55A C 0.7270(3) 0.3711(3) 0.78274(12) 0.0715(17) Uiso 0.412(3) 1 d G . P A 1
H55A H 0.7333 0.3685 0.7419 0.086 Uiso 0.412(3) 1 calc R U P A 1
C56A C 0.7948(2) 0.3514(3) 0.8185(2) 0.0660(17) Uiso 0.412(3) 1 d DG . P A 1
H56A H 0.8473 0.3353 0.8021 0.079 Uiso 0.412(3) 1 calc R U P A 1
C50B C 0.6119(5) 0.3763(8) 0.8261(4) 0.121(4) Uiso 0.339(3) 1 d D . P A 2
H50D H 0.5733 0.3637 0.8580 0.146 Uiso 0.339(3) 1 calc R U P A 2
H50E H 0.6047 0.3375 0.7951 0.146 Uiso 0.339(3) 1 calc R U P A 2
H50F H 0.5990 0.4291 0.8113 0.146 Uiso 0.339(3) 1 calc R U P A 2
C51B C 0.7001(3) 0.3742(3) 0.8470(2) 0.0627(18) Uiso 0.339(3) 1 d G . P A 2
C52B C 0.7184(3) 0.3869(4) 0.90503(19) 0.077(4) Uiso 0.339(3) 1 d DG . P A 2
H52B H 0.6709 0.3820 0.9335 0.092 Uiso 0.339(3) 1 calc R U P A 2
C53B C 0.8009(4) 0.3768(4) 0.92528(19) 0.088(3) Uiso 0.339(3) 1 d G . P A 2
H53A H 0.8134 0.3854 0.9650 0.105 Uiso 0.339(3) 1 calc R U P A 2
C54B C 0.8650(3) 0.3540(4) 0.8875(3) 0.099(3) Uiso 0.339(3) 1 d G . P A 2
H54B H 0.9213 0.3471 0.9013 0.119 Uiso 0.339(3) 1 calc R U P A 2
C55B C 0.8466(3) 0.3413(4) 0.8294(3) 0.098(3) Uiso 0.339(3) 1 d G . P A 2
H55B H 0.8904 0.3257 0.8036 0.118 Uiso 0.339(3) 1 calc R U P A 2
C56B C 0.7642(4) 0.3514(4) 0.80916(18) 0.060(2) Uiso 0.339(3) 1 d DG . P A 2
H56B H 0.7517 0.3427 0.7695 0.072 Uiso 0.339(3) 1 calc R U P A 2
C50C C 0.8846(7) 0.3143(10) 0.8670(6) 0.120(5) Uiso 0.249(3) 1 d D . P A 3
H50G H 0.8933 0.3102 0.9088 0.144 Uiso 0.249(3) 1 calc R U P A 3
H50H H 0.9290 0.3476 0.8501 0.144 Uiso 0.249(3) 1 calc R U P A 3
H50I H 0.8872 0.2616 0.8497 0.144 Uiso 0.249(3) 1 calc R U P A 3
C51C C 0.7999(3) 0.3499(3) 0.8553(3) 0.0322(15) Uiso 0.249(3) 1 d G . P A 3
C52C C 0.7449(5) 0.3687(4) 0.90025(19) 0.064(3) Uiso 0.249(3) 1 d DG . P A 3
H52C H 0.7620 0.3606 0.9392 0.077 Uiso 0.249(3) 1 calc R U P A 3
C53C C 0.6650(5) 0.3994(5) 0.8882(3) 0.086(4) Uiso 0.249(3) 1 d G . P A 3
H53C H 0.6274 0.4123 0.9190 0.103 Uiso 0.249(3) 1 calc R U P A 3
C54C C 0.6400(3) 0.4113(5) 0.8312(4) 0.076(3) Uiso 0.249(3) 1 d G . P A 3
H54C H 0.5853 0.4322 0.8230 0.091 Uiso 0.249(3) 1 calc R U P A 3
C55C C 0.6949(5) 0.3924(5) 0.7863(3) 0.062(2) Uiso 0.249(3) 1 d G . P A 3
H55C H 0.6778 0.4005 0.7473 0.075 Uiso 0.249(3) 1 calc R U P A 3
C56C C 0.7749(4) 0.3618(4) 0.7983(2) 0.065(3) Uiso 0.249(3) 1 d DG . P A 3
H56C H 0.8124 0.3489 0.7675 0.078 Uiso 0.249(3) 1 calc R U P A 3
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 N3 69.73(4) . 2_665
N1 K C31 58.68(4) . 2_665
N3 K C31 78.34(4) 2_665 2_665
N1 K C12 80.14(5) . .
N3 K C12 93.48(5) 2_665 .
C31 K C12 138.43(5) 2_665 .
N1 K C52B 154.54(9) . .
N3 K C52B 122.13(10) 2_665 .
C31 K C52B 99.60(8) 2_665 .
C12 K C52B 118.51(8) . .
N1 K C11 57.80(4) . .
N3 K C11 93.87(4) 2_665 .
C31 K C11 114.49(5) 2_665 .
C12 K C11 24.57(5) . .
C52B K C11 135.07(9) . .
N1 K C32 80.85(4) . 2_665
N3 K C32 73.64(4) 2_665 2_665
C31 K C32 25.08(4) 2_665 2_665
C12 K C32 159.86(5) . 2_665
C52B K C32 81.63(8) . 2_665
C11 K C32 138.45(5) . 2_665
N1 K C53C 157.39(10) . .
N3 K C53C 105.93(15) 2_665 .
C31 K C53C 98.80(10) 2_665 .
C12 K C53C 122.47(10) . .
C11 K C53C 144.19(9) . .
C32 K C53C 76.70(9) 2_665 .
N1 K C36 63.49(4) . 2_665
N3 K C36 102.21(4) 2_665 2_665
C31 K C36 24.42(4) 2_665 2_665
C12 K C36 131.33(5) . 2_665
C52B K C36 91.22(8) . 2_665
C11 K C36 107.67(5) . 2_665
C32 K C36 41.62(4) 2_665 2_665
C53C K C36 97.10(13) . 2_665
N1 K C1 20.74(4) . .
N3 K C1 62.93(4) 2_665 .
C31 K C1 77.78(4) 2_665 .
C12 K C1 62.61(5) . .
C52B K C1 173.96(10) . .
C11 K C1 43.79(4) . .
C32 K C1 97.42(4) 2_665 .
C53C K C1 168.72(14) . .
C36 K C1 84.22(4) 2_665 .
N1 K C52A 156.44(6) . .
N3 K C52A 119.89(9) 2_665 .
C31 K C52A 100.49(6) 2_665 .
C12 K C52A 118.32(7) . .
C11 K C52A 135.86(8) . .
C32 K C52A 81.78(7) 2_665 .
C36 K C52A 92.97(6) 2_665 .
C1 K C52A 176.48(7) . .
N1 K C52C 155.19(9) . .
N3 K C52C 128.92(14) 2_665 .
C31 K C52C 105.27(10) 2_665 .
C12 K C52C 111.11(12) . .
C11 K C52C 126.66(14) . .
C32 K C52C 89.00(12) 2_665 .
C53C K C52C 23.30(5) . .
C36 K C52C 94.05(8) 2_665 .
C1 K C52C 167.98(14) . .
N1 Si N1 114.70(9) . 2_665
N1 Si C31 101.73(6) . 2_665
N1 Si C31 114.38(6) 2_665 2_665
N1 Si C31 114.38(6) . .
N1 Si C31 101.73(6) 2_665 .
C31 Si C31 110.36(10) 2_665 .
C1 N1 Si 119.03(11) . .
C1 N1 K 113.28(10) . .
Si N1 K 99.74(5) . .
C2 N2 C1 107.69(14) . .
C2 N2 C11 125.03(15) . .
C1 N2 C11 127.01(14) . .
C1 N3 C3 106.27(15) . .
C1 N3 K 130.11(11) . 2_665
C3 N3 K 123.46(11) . 2_665
N1 C1 N3 129.68(15) . .
N1 C1 N2 122.10(14) . .
N3 C1 N2 108.20(13) . .
N1 C1 K 45.97(8) . .
N3 C1 K 143.82(10) . .
N2 C1 K 89.07(9) . .
C3 C2 N2 105.64(16) . .
C2 C3 N3 112.17(16) . .
C12 C11 C16 121.88(18) . .
C12 C11 N2 119.33(18) . .
C16 C11 N2 118.78(19) . .
C12 C11 K 73.12(11) . .
C16 C11 K 104.51(11) . .
N2 C11 K 93.19(9) . .
C13 C12 C11 117.4(2) . .
C13 C12 C17 119.8(2) . .
C11 C12 C17 122.76(18) . .
C13 C12 K 94.66(13) . .
C11 C12 K 82.31(11) . .
C17 C12 K 96.03(12) . .
C14 C13 C12 121.5(2) . .
C15 C14 C13 120.4(2) . .
C14 C15 C16 121.7(2) . .
C15 C16 C11 116.8(2) . .
C15 C16 C20 121.1(2) . .
C11 C16 C20 122.07(19) . .
C12 C17 C18 113.9(2) . .
C12 C17 C19 109.47(19) . .
C18 C17 C19 108.4(2) . .
C16 C20 C21 114.3(2) . .
C16 C20 C22 111.97(19) . .
C21 C20 C22 107.7(2) . .
C36 C31 C32 116.14(15) . .
C36 C31 Si 118.04(12) . .
C32 C31 Si 125.28(12) . .
C36 C31 K 91.44(10) . 2_665
C32 C31 K 88.76(10) . 2_665
Si C31 K 82.83(5) . 2_665
C33 C32 C31 120.14(17) . .
C33 C32 C37 114.53(16) . .
C31 C32 C37 125.27(15) . .
C33 C32 K 98.82(12) . 2_665
C31 C32 K 66.16(9) . 2_665
C37 C32 K 108.66(11) . 2_665
C34 C33 C32 122.13(19) . .
C33 C34 C35 118.99(18) . .
C34 C35 C36 121.10(19) . .
C35 C36 C31 121.27(17) . .
C35 C36 C40 115.72(16) . .
C31 C36 C40 122.96(15) . .
C35 C36 K 98.49(12) . 2_665
C31 C36 K 64.14(9) . 2_665
C40 C36 K 110.61(10) . 2_665
C32 C37 C38 113.00(17) . .
C32 C37 C39 110.21(18) . .
C38 C37 C39 109.34(17) . .
C36 C40 C41 112.83(16) . .
C36 C40 C42 109.85(16) . .
C41 C40 C42 110.75(17) . .
C52A C51A C56A 120.0 . .
C52A C51A C50A 121.3(4) . .
C56A C51A C50A 118.6(4) . .
C51A C52A C53A 120.0 . .
C51A C52A K 83.84(16) . .
C53A C52A K 83.11(15) . .
C54A C53A C52A 120.0 . .
C53A C54A C55A 120.0 . .
C56A C55A C54A 120.0 . .
C55A C56A C51A 120.0 . .
C52B C51B C56B 120.0 . .
C52B C51B C50B 120.6(4) . .
C56B C51B C50B 119.1(4) . .
C52B C51B K 70.1(2) . .
C56B C51B K 94.8(2) . .
C50B C51B K 110.5(6) . .
C53B C52B C51B 120.0 . .
C53B C52B K 86.4(2) . .
C51B C52B K 86.6(2) . .
C52B C53B C54B 120.0 . .
C52B C53B K 70.3(2) . .
C54B C53B K 94.8(2) . .
C55B C54B C53B 120.0 . .
C56B C55B C54B 120.0 . .
C55B C56B C51B 120.0 . .
C52C C51C C56C 120.0 . .
C52C C51C C50C 121.0(5) . .
C56C C51C C50C 119.0(5) . .
C51C C52C C53C 120.0 . .
C51C C52C K 87.6(3) . .
C53C C52C K 74.4(3) . .
C52C C53C C54C 120.0 . .
C52C C53C K 82.3(2) . .
C54C C53C K 83.5(3) . .
C55C C54C C53C 120.0 . .
C55C C54C K 87.6(3) . .
C53C C54C K 73.3(3) . .
C54C C55C C56C 120.0 . .
C55C C56C C51C 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K N1 2.7084(13) .
K N3 2.7684(15) 2_665
K C31 3.0815(16) 2_665
K C12 3.2325(19) .
K C52B 3.310(7) .
K C11 3.3476(18) .
K C32 3.3683(17) 2_665
K C53C 3.385(9) .
K C36 3.4233(17) 2_665
K C1 3.4600(16) .
K C52A 3.465(5) .
K C52C 3.482(7) .
Si N1 1.7131(13) .
Si N1 1.7132(13) 2_665
Si C31 1.9626(16) 2_665
Si C31 1.9627(16) .
N1 C1 1.334(2) .
N2 C2 1.395(2) .
N2 C1 1.407(2) .
N2 C11 1.432(2) .
N3 C1 1.352(2) .
N3 C3 1.378(2) .
N3 K 2.7684(15) 2_665
C2 C3 1.338(3) .
C11 C12 1.404(3) .
C11 C16 1.413(3) .
C12 C13 1.400(3) .
C12 C17 1.523(3) .
C13 C14 1.368(4) .
C14 C15 1.367(4) .
C15 C16 1.405(3) .
C16 C20 1.505(3) .
C17 C18 1.528(3) .
C17 C19 1.540(3) .
C20 C21 1.535(3) .
C20 C22 1.540(4) .
C31 C36 1.416(2) .
C31 C32 1.428(2) .
C31 K 3.0816(16) 2_665
C32 C33 1.402(2) .
C32 C37 1.520(3) .
C32 K 3.3682(17) 2_665
C33 C34 1.367(3) .
C34 C35 1.369(3) .
C35 C36 1.404(2) .
C36 C40 1.519(3) .
C36 K 3.4233(17) 2_665
C37 C38 1.527(3) .
C37 C39 1.539(3) .
C40 C41 1.520(3) .
C40 C42 1.528(3) .
C50A C51A 1.474(6) .
C51A C52A 1.3900 .
C51A C56A 1.3900 .
C52A C53A 1.3900 .
C53A C54A 1.3900 .
C54A C55A 1.3900 .
C55A C56A 1.3900 .
C50B C51B 1.470(7) .
C51B C52B 1.3900 .
C51B C56B 1.3900 .
C52B C53B 1.3900 .
C53B C54B 1.3900 .
C54B C55B 1.3900 .
C55B C56B 1.3900 .
C50C C51C 1.489(7) .
C51C C52C 1.3900 .
C51C C56C 1.3900 .
C52C C53C 1.3900 .
C53C C54C 1.3900 .
C54C C55C 1.3900 .
C55C C56C 1.3900 .
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
N1 Si N1 C1 39.01(10) 2_665 .
C31 Si N1 C1 163.03(12) 2_665 .
C31 Si N1 C1 -78.00(13) . .
N1 Si N1 K -84.63(4) 2_665 .
C31 Si N1 K 39.40(7) 2_665 .
C31 Si N1 K 158.36(6) . .
Si N1 C1 N3 14.3(2) . .
K N1 C1 N3 131.05(15) . .
Si N1 C1 N2 -167.42(12) . .
K N1 C1 N2 -50.72(17) . .
Si N1 C1 K -116.70(13) . .
C3 N3 C1 N1 179.66(17) . .
K N3 C1 N1 -4.9(3) 2_665 .
C3 N3 C1 N2 1.24(19) . .
K N3 C1 N2 176.71(11) 2_665 .
C3 N3 C1 K -113.62(19) . .
K N3 C1 K 61.9(2) 2_665 .
C2 N2 C1 N1 179.81(17) . .
C11 N2 C1 N1 5.5(3) . .
C2 N2 C1 N3 -1.6(2) . .
C11 N2 C1 N3 -175.94(18) . .
C2 N2 C1 K 145.99(14) . .
C11 N2 C1 K -28.33(19) . .
C1 N2 C2 C3 1.3(2) . .
C11 N2 C2 C3 175.78(19) . .
N2 C2 C3 N3 -0.6(3) . .
C1 N3 C3 C2 -0.4(2) . .
K N3 C3 C2 -176.27(15) 2_665 .
C2 N2 C11 C12 -71.6(3) . .
C1 N2 C11 C12 101.8(2) . .
C2 N2 C11 C16 107.6(2) . .
C1 N2 C11 C16 -79.1(2) . .
C2 N2 C11 K -143.97(18) . .
C1 N2 C11 K 29.42(19) . .
C16 C11 C12 C13 5.6(3) . .
N2 C11 C12 C13 -175.33(17) . .
K C11 C12 C13 -91.28(17) . .
C16 C11 C12 C17 -170.88(18) . .
N2 C11 C12 C17 8.2(3) . .
K C11 C12 C17 92.25(17) . .
C16 C11 C12 K 96.87(16) . .
N2 C11 C12 K -84.05(14) . .
C11 C12 C13 C14 -0.1(3) . .
C17 C12 C13 C14 176.5(2) . .
K C12 C13 C14 -83.9(2) . .
C12 C13 C14 C15 -4.0(4) . .
C13 C14 C15 C16 2.7(4) . .
C14 C15 C16 C11 2.5(3) . .
C14 C15 C16 C20 -175.5(2) . .
C12 C11 C16 C15 -6.7(3) . .
N2 C11 C16 C15 174.20(17) . .
K C11 C16 C15 72.20(18) . .
C12 C11 C16 C20 171.28(18) . .
N2 C11 C16 C20 -7.8(3) . .
K C11 C16 C20 -109.80(17) . .
C13 C12 C17 C18 40.1(3) . .
C11 C12 C17 C18 -143.5(2) . .
K C12 C17 C18 -58.83(18) . .
C13 C12 C17 C19 -81.4(3) . .
C11 C12 C17 C19 95.0(2) . .
K C12 C17 C19 179.70(17) . .
C15 C16 C20 C21 -8.7(3) . .
C11 C16 C20 C21 173.39(18) . .
C15 C16 C20 C22 114.2(2) . .
C11 C16 C20 C22 -63.7(3) . .
C36 C31 C32 C33 -4.6(2) . .
Si C31 C32 C33 166.72(14) . .
K C31 C32 C33 86.40(16) 2_665 .
C36 C31 C32 C37 172.35(16) . .
Si C31 C32 C37 -16.3(2) . .
K C31 C32 C37 -96.66(16) 2_665 .
C36 C31 C32 K -91.00(13) . 2_665
Si C31 C32 K 80.32(11) . 2_665
C31 C32 C33 C34 0.8(3) . .
C37 C32 C33 C34 -176.4(2) . .
K C32 C33 C34 68.3(2) 2_665 .
C32 C33 C34 C35 2.6(4) . .
C33 C34 C35 C36 -2.0(4) . .
C34 C35 C36 C31 -2.0(3) . .
C34 C35 C36 C40 175.3(2) . .
C34 C35 C36 K -66.8(2) . 2_665
C32 C31 C36 C35 5.2(2) . .
Si C31 C36 C35 -166.77(14) . .
K C31 C36 C35 -84.13(17) 2_665 .
C32 C31 C36 C40 -171.93(15) . .
Si C31 C36 C40 16.1(2) . .
K C31 C36 C40 98.74(15) 2_665 .
C32 C31 C36 K 89.33(13) . 2_665
Si C31 C36 K -82.65(9) . 2_665
C33 C32 C37 C38 -57.8(2) . .
C31 C32 C37 C38 125.12(19) . .
K C32 C37 C38 51.60(16) 2_665 .
C33 C32 C37 C39 64.9(2) . .
C31 C32 C37 C39 -112.22(19) . .
K C32 C37 C39 174.26(13) 2_665 .
C35 C36 C40 C41 59.5(2) . .
C31 C36 C40 C41 -123.19(19) . .
K C36 C40 C41 -51.34(17) 2_665 .
C35 C36 C40 C42 -64.6(2) . .
C31 C36 C40 C42 112.71(19) . .
K C36 C40 C42 -175.44(13) 2_665 .
C56A C51A C52A C53A 0.0 . .
C50A C51A C52A C53A -177.9(6) . .
C56A C51A C52A K -78.36(16) . .
C50A C51A C52A K 103.7(6) . .
C51A C52A C53A C54A 0.0 . .
K C52A C53A C54A 78.77(17) . .
C52A C53A C54A C55A 0.0 . .
C53A C54A C55A C56A 0.0 . .
C54A C55A C56A C51A 0.0 . .
C52A C51A C56A C55A 0.0 . .
C50A C51A C56A C55A 178.0(6) . .
C56B C51B C52B C53B 0.0 . .
C50B C51B C52B C53B 173.4(8) . .
K C51B C52B C53B -83.9(2) . .
C56B C51B C52B K 83.9(2) . .
C50B C51B C52B K -102.7(7) . .
C51B C52B C53B C54B 0.0 . .
K C52B C53B C54B -84.0(2) . .
C51B C52B C53B K 84.0(2) . .
C52B C53B C54B C55B 0.0 . .
K C53B C54B C55B -69.96(19) . .
C53B C54B C55B C56B 0.0 . .
C54B C55B C56B C51B 0.0 . .
C52B C51B C56B C55B 0.0 . .
C50B C51B C56B C55B -173.5(8) . .
K C51B C56B C55B 69.8(2) . .
C56C C51C C52C C53C 0.0 . .
C50C C51C C52C C53C -177.8(10) . .
C56C C51C C52C K -70.5(2) . .
C50C C51C C52C K 111.7(9) . .
C51C C52C C53C C54C 0.0 . .
K C52C C53C C54C 77.8(3) . .
C51C C52C C53C K -77.8(3) . .
C52C C53C C54C C55C 0.0 . .
K C53C C54C C55C 77.2(3) . .
C52C C53C C54C K -77.2(3) . .
C53C C54C C55C C56C 0.0 . .
K C54C C55C C56C 69.2(2) . .
C54C C55C C56C C51C 0.0 . .
C52C C51C C56C C55C 0.0 . .
C50C C51C C56C C55C 177.8(9) . .
