# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ajm_ao35
_database_code_depnum_ccdc_archive 'CCDC 1537849'
_audit_update_record             
;
2017-03-14 deposited with the CCDC.
2017-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H52 K2 N2 O2 Si4'
_chemical_formula_sum            'C20 H52 K2 N2 O2 Si4'
_chemical_formula_weight         543.20

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'
O O 0.0106 0.0060 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.0570(8)
_cell_length_b                   12.1726(10)
_cell_length_c                   12.3879(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.209(7)
_cell_angle_gamma                90
_cell_volume                     1601.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4538
_cell_measurement_theta_min      3.3405
_cell_measurement_theta_max      30.2111

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_F_000             592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.463
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.99265
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10471
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.347
_diffrn_reflns_theta_max         29.987
_diffrn_reflns_theta_full        27.000
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4235
_reflns_number_gt                3459
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0307P)²+0.2391P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4235
_refine_ls_number_parameters     155
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0842
_refine_ls_wR_factor_gt          0.0759
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
K1 K 0.51638(3) 1.05509(3) 0.14415(3) 0.02026(9) Uani 1 1 d . . . . .
Si1 Si 0.78668(4) 0.93439(4) 0.05272(3) 0.01834(11) Uani 1 1 d . . . . .
Si2 Si 0.61435(4) 0.77071(4) 0.11344(3) 0.01909(11) Uani 1 1 d . . . . .
N1 N 0.64937(11) 0.89450(11) 0.07156(10) 0.0194(3) Uani 1 1 d . . . . .
C1 C 0.77799(15) 1.08349(13) 0.01015(14) 0.0273(4) Uani 1 1 d . . . . .
H1A H 0.8541 1.1034 -0.0112 0.041 Uiso 1 1 calc R U . . .
H1B H 0.7717 1.1293 0.0734 0.041 Uiso 1 1 calc R U . . .
H1C H 0.7037 1.0953 -0.0539 0.041 Uiso 1 1 calc R U . . .
C2 C 0.92859(14) 0.92585(15) 0.17879(13) 0.0274(4) Uani 1 1 d . . . . .
H2A H 0.9494 0.8486 0.1972 0.041 Uiso 1 1 calc R U . . .
H2B H 0.9101 0.9623 0.2429 0.041 Uiso 1 1 calc R U . . .
H2C H 1.0002 0.9623 0.1618 0.041 Uiso 1 1 calc R U . . .
C3 C 0.83004(16) 0.85566(15) -0.06186(14) 0.0294(4) Uani 1 1 d . . . . .
H3A H 0.7660 0.8679 -0.1335 0.044 Uiso 1 1 calc R U . . .
H3B H 0.8347 0.7771 -0.0439 0.044 Uiso 1 1 calc R U . . .
H3C H 0.9121 0.8810 -0.0679 0.044 Uiso 1 1 calc R U . . .
C4 C 0.52743(16) 0.78006(15) 0.22308(14) 0.0297(4) Uani 1 1 d . . . . .
H4A H 0.4454 0.8150 0.1908 0.045 Uiso 1 1 calc R U . . .
H4B H 0.5765 0.8240 0.2866 0.045 Uiso 1 1 calc R U . . .
H4C H 0.5148 0.7061 0.2493 0.045 Uiso 1 1 calc R U . . .
C5 C 0.51007(15) 0.68801(15) -0.00500(14) 0.0284(4) Uani 1 1 d . . . . .
H5A H 0.4283 0.7246 -0.0326 0.043 Uiso 1 1 calc R U . . .
H5B H 0.4978 0.6144 0.0223 0.043 Uiso 1 1 calc R U . . .
H5C H 0.5499 0.6820 -0.0662 0.043 Uiso 1 1 calc R U . . .
C6 C 0.75377(15) 0.67999(14) 0.18110(14) 0.0275(4) Uani 1 1 d . . . . .
H6A H 0.7237 0.6083 0.1988 0.041 Uiso 1 1 calc R U . . .
H6B H 0.8044 0.7146 0.2504 0.041 Uiso 1 1 calc R U . . .
H6C H 0.8054 0.6700 0.1291 0.041 Uiso 1 1 calc R U . . .
O1 O 0.40565(11) 1.05051(10) 0.31451(10) 0.0302(3) Uani 1 1 d D . . . .
C8 C 0.3911(9) 1.1439(6) 0.3803(9) 0.0388(7) Uani 0.684(3) 1 d D . P A 1
H8A H 0.3375 1.2002 0.3322 0.047 Uiso 0.684(3) 1 calc R U P A 1
H8B H 0.4741 1.1769 0.4175 0.047 Uiso 0.684(3) 1 calc R U P A 1
C9 C 0.3293(3) 1.1015(3) 0.4673(2) 0.0345(6) Uani 0.684(3) 1 d D . P A 1
H9A H 0.3911 1.0669 0.5319 0.041 Uiso 0.684(3) 1 calc R U P A 1
H9B H 0.2835 1.1603 0.4947 0.041 Uiso 0.684(3) 1 calc R U P A 1
C10 C 0.2401(3) 1.0178(3) 0.3969(3) 0.0351(6) Uani 0.684(3) 1 d D . P A 1
H10A H 0.2175 0.9608 0.4449 0.042 Uiso 0.684(3) 1 calc R U P A 1
H10B H 0.1622 1.0534 0.3511 0.042 Uiso 0.684(3) 1 calc R U P A 1
C11 C 0.3134(5) 0.9694(4) 0.3239(4) 0.0287(10) Uani 0.684(3) 1 d D . P A 1
H11A H 0.3559 0.9010 0.3579 0.034 Uiso 0.684(3) 1 calc R U P A 1
H11B H 0.2568 0.9518 0.2487 0.034 Uiso 0.684(3) 1 calc R U P A 1
C8A C 0.4059(19) 1.1458(14) 0.382(2) 0.0388(7) Uani 0.316(3) 1 d D . P A 2
H8C H 0.4008 1.2139 0.3372 0.047 Uiso 0.316(3) 1 calc R U P A 2
H8D H 0.4822 1.1485 0.4467 0.047 Uiso 0.316(3) 1 calc R U P A 2
C9A C 0.2878(6) 1.1298(5) 0.4202(6) 0.0345(6) Uani 0.316(3) 1 d D . P A 2
H9C H 0.2910 1.1733 0.4885 0.041 Uiso 0.316(3) 1 calc R U P A 2
H9D H 0.2107 1.1490 0.3602 0.041 Uiso 0.316(3) 1 calc R U P A 2
C10A C 0.2955(7) 1.0086(5) 0.4442(6) 0.0351(6) Uani 0.316(3) 1 d D . P A 2
H10C H 0.2130 0.9789 0.4467 0.042 Uiso 0.316(3) 1 calc R U P A 2
H10D H 0.3594 0.9921 0.5160 0.042 Uiso 0.316(3) 1 calc R U P A 2
C11A C 0.3341(13) 0.9634(10) 0.3449(10) 0.0287(10) Uani 0.316(3) 1 d D . P A 2
H11C H 0.3861 0.8965 0.3662 0.034 Uiso 0.316(3) 1 calc R U P A 2
H11D H 0.2593 0.9455 0.2819 0.034 Uiso 0.316(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O1 2.7199(13) . ?
K1 N1 2.7442(13) . ?
K1 N1 2.8534(12) 3_675 ?
K1 C6 3.2226(15) 2_655 ?
K1 Si1 3.5539(6) 3_675 ?
K1 Si2 3.6784(6) . ?
K1 K1 3.7367(7) 3_675 ?
K1 Si2 3.7674(6) 3_675 ?
K1 Si1 3.7767(6) . ?
Si1 N1 1.6712(13) . ?
Si1 C3 1.8823(18) . ?
Si1 C2 1.8825(15) . ?
Si1 C1 1.8849(17) . ?
Si1 K1 3.5539(6) 3_675 ?
Si2 N1 1.6738(14) . ?
Si2 C4 1.8736(18) . ?
Si2 C5 1.8844(16) . ?
Si2 C6 1.8913(15) . ?
Si2 K1 3.7674(6) 3_675 ?
N1 K1 2.8534(12) 3_675 ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
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 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
O1 C8A 1.429(9) . ?
O1 C8 1.434(5) . ?
O1 C11A 1.434(9) . ?
O1 C11 1.447(4) . ?
C8 C9 1.518(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.513(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.494(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C8A C9A 1.521(9) . ?
C8A H8C 0.9900 . ?
C8A H8D 0.9900 . ?
C9A C10A 1.502(7) . ?
C9A H9C 0.9900 . ?
C9A H9D 0.9900 . ?
C10A C11A 1.514(9) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?

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
O1 K1 N1 129.65(4) . . ?
O1 K1 N1 114.86(4) . 3_675 ?
N1 K1 N1 96.27(3) . 3_675 ?
O1 K1 C6 85.98(4) . 2_655 ?
N1 K1 C6 99.32(4) . 2_655 ?
N1 K1 C6 135.03(4) 3_675 2_655 ?
O1 K1 Si1 89.47(3) . 3_675 ?
N1 K1 Si1 106.84(3) . 3_675 ?
N1 K1 Si1 27.57(3) 3_675 3_675 ?
C6 K1 Si1 149.28(3) 2_655 3_675 ?
O1 K1 Si2 105.68(3) . . ?
N1 K1 Si2 25.25(3) . . ?
N1 K1 Si2 103.67(3) 3_675 . ?
C6 K1 Si2 108.28(3) 2_655 . ?
Si1 K1 Si2 102.206(12) 3_675 . ?
O1 K1 K1 142.16(3) . 3_675 ?
N1 K1 K1 49.38(3) . 3_675 ?
N1 K1 K1 46.89(3) 3_675 3_675 ?
C6 K1 K1 131.24(4) 2_655 3_675 ?
Si1 K1 K1 62.340(12) 3_675 3_675 ?
Si2 K1 K1 61.065(11) . 3_675 ?
O1 K1 Si2 121.29(3) . 3_675 ?
N1 K1 Si2 103.73(3) . 3_675 ?
N1 K1 Si2 24.69(3) 3_675 3_675 ?
C6 K1 Si2 110.34(3) 2_655 3_675 ?
Si1 K1 Si2 48.174(11) 3_675 3_675 ?
Si2 K1 Si2 119.768(11) . 3_675 ?
K1 K1 Si2 58.703(12) 3_675 3_675 ?
O1 K1 Si1 142.19(3) . . ?
N1 K1 Si1 23.55(3) . . ?
N1 K1 Si1 99.09(3) 3_675 . ?
C6 K1 Si1 80.98(3) 2_655 . ?
Si1 K1 Si1 118.797(12) 3_675 . ?
Si2 K1 Si1 47.340(10) . . ?
K1 K1 Si1 56.457(12) 3_675 . ?
Si2 K1 Si1 96.521(13) 3_675 . ?
N1 Si1 C3 112.95(7) . . ?
N1 Si1 C2 116.58(7) . . ?
C3 Si1 C2 105.58(8) . . ?
N1 Si1 C1 109.97(7) . . ?
C3 Si1 C1 106.45(8) . . ?
C2 Si1 C1 104.53(8) . . ?
N1 Si1 K1 52.20(4) . 3_675 ?
C3 Si1 K1 83.73(5) . 3_675 ?
C2 Si1 K1 168.29(6) . 3_675 ?
C1 Si1 K1 78.97(5) . 3_675 ?
N1 Si1 K1 41.01(5) . . ?
C3 Si1 K1 144.46(5) . . ?
C2 Si1 K1 108.59(6) . . ?
C1 Si1 K1 74.13(6) . . ?
K1 Si1 K1 61.203(12) 3_675 . ?
N1 Si2 C4 112.33(8) . . ?
N1 Si2 C5 112.57(7) . . ?
C4 Si2 C5 105.70(8) . . ?
N1 Si2 C6 115.63(7) . . ?
C4 Si2 C6 103.52(8) . . ?
C5 Si2 C6 106.20(8) . . ?
N1 Si2 K1 44.37(5) . . ?
C4 Si2 K1 69.05(6) . . ?
C5 Si2 K1 116.71(6) . . ?
C6 Si2 K1 136.95(6) . . ?
N1 Si2 K1 45.42(4) . 3_675 ?
C4 Si2 K1 115.25(5) . 3_675 ?
C5 Si2 K1 68.56(6) . 3_675 ?
C6 Si2 K1 140.95(6) . 3_675 ?
K1 Si2 K1 60.230(11) . 3_675 ?
Si1 N1 Si2 127.06(8) . . ?
Si1 N1 K1 115.44(6) . . ?
Si2 N1 K1 110.38(6) . . ?
Si1 N1 K1 100.24(6) . 3_675 ?
Si2 N1 K1 109.89(6) . 3_675 ?
K1 N1 K1 83.73(3) . 3_675 ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8A O1 C11A 111.0(7) . . ?
C8 O1 C11 107.6(3) . . ?
C8A O1 K1 120.6(6) . . ?
C8 O1 K1 124.8(3) . . ?
C11A O1 K1 128.3(4) . . ?
C11 O1 K1 123.79(19) . . ?
O1 C8 C9 106.2(5) . . ?
O1 C8 H8A 110.5 . . ?
C9 C8 H8A 110.5 . . ?
O1 C8 H8B 110.5 . . ?
C9 C8 H8B 110.5 . . ?
H8A C8 H8B 108.7 . . ?
C10 C9 C8 99.8(3) . . ?
C10 C9 H9A 111.8 . . ?
C8 C9 H9A 111.8 . . ?
C10 C9 H9B 111.8 . . ?
C8 C9 H9B 111.8 . . ?
H9A C9 H9B 109.5 . . ?
C11 C10 C9 103.8(3) . . ?
C11 C10 H10A 111.0 . . ?
C9 C10 H10A 111.0 . . ?
C11 C10 H10B 111.0 . . ?
C9 C10 H10B 111.0 . . ?
H10A C10 H10B 109.0 . . ?
O1 C11 C10 107.0(3) . . ?
O1 C11 H11A 110.3 . . ?
C10 C11 H11A 110.3 . . ?
O1 C11 H11B 110.3 . . ?
C10 C11 H11B 110.3 . . ?
H11A C11 H11B 108.6 . . ?
O1 C8A C9A 102.5(7) . . ?
O1 C8A H8C 111.3 . . ?
C9A C8A H8C 111.3 . . ?
O1 C8A H8D 111.3 . . ?
C9A C8A H8D 111.3 . . ?
H8C C8A H8D 109.2 . . ?
C10A C9A C8A 100.5(9) . . ?
C10A C9A H9C 111.7 . . ?
C8A C9A H9C 111.7 . . ?
C10A C9A H9D 111.7 . . ?
C8A C9A H9D 111.7 . . ?
H9C C9A H9D 109.4 . . ?
C9A C10A C11A 102.1(7) . . ?
C9A C10A H10C 111.4 . . ?
C11A C10A H10C 111.4 . . ?
C9A C10A H10D 111.4 . . ?
C11A C10A H10D 111.4 . . ?
H10C C10A H10D 109.2 . . ?
O1 C11A C10A 104.2(7) . . ?
O1 C11A H11C 110.9 . . ?
C10A C11A H11C 110.9 . . ?
O1 C11A H11D 110.9 . . ?
C10A C11A H11D 110.9 . . ?
H11C C11A H11D 108.9 . . ?

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
C3 Si1 N1 Si2 63.32(11) . . . . ?
C2 Si1 N1 Si2 -59.23(12) . . . . ?
C1 Si1 N1 Si2 -177.93(9) . . . . ?
K1 Si1 N1 Si2 124.72(11) 3_675 . . . ?
K1 Si1 N1 Si2 -147.39(13) . . . . ?
C3 Si1 N1 K1 -149.29(7) . . . . ?
C2 Si1 N1 K1 88.16(8) . . . . ?
C1 Si1 N1 K1 -30.54(8) . . . . ?
K1 Si1 N1 K1 -87.88(6) 3_675 . . . ?
C3 Si1 N1 K1 -61.40(8) . . . 3_675 ?
C2 Si1 N1 K1 176.05(7) . . . 3_675 ?
C1 Si1 N1 K1 57.34(7) . . . 3_675 ?
K1 Si1 N1 K1 87.88(6) . . . 3_675 ?
C4 Si2 N1 Si1 135.28(10) . . . . ?
C5 Si2 N1 Si1 -105.54(10) . . . . ?
C6 Si2 N1 Si1 16.77(13) . . . . ?
K1 Si2 N1 Si1 148.73(12) . . . . ?
K1 Si2 N1 Si1 -120.67(12) 3_675 . . . ?
C4 Si2 N1 K1 -13.45(8) . . . . ?
C5 Si2 N1 K1 105.73(7) . . . . ?
C6 Si2 N1 K1 -131.96(7) . . . . ?
K1 Si2 N1 K1 90.60(6) 3_675 . . . ?
C4 Si2 N1 K1 -104.05(7) . . . 3_675 ?
C5 Si2 N1 K1 15.13(9) . . . 3_675 ?
C6 Si2 N1 K1 137.44(7) . . . 3_675 ?
K1 Si2 N1 K1 -90.60(6) . . . 3_675 ?
C8A O1 C8 C9 -128(15) . . . . ?
C11A O1 C8 C9 11.0(10) . . . . ?
C11 O1 C8 C9 23.5(8) . . . . ?
K1 O1 C8 C9 -177.9(3) . . . . ?
O1 C8 C9 C10 -37.6(7) . . . . ?
C8 C9 C10 C11 37.0(5) . . . . ?
C8A O1 C11 C10 4.3(14) . . . . ?
C8 O1 C11 C10 0.9(7) . . . . ?
C11A O1 C11 C10 86(3) . . . . ?
K1 O1 C11 C10 -157.96(19) . . . . ?
C9 C10 C11 O1 -24.8(4) . . . . ?
C8 O1 C8A C9A 20(13) . . . . ?
C11A O1 C8A C9A -23(2) . . . . ?
C11 O1 C8A C9A -10(2) . . . . ?
K1 O1 C8A C9A 152.6(8) . . . . ?
O1 C8A C9A C10A 40.5(17) . . . . ?
C8A C9A C10A C11A -42.7(12) . . . . ?
C8A O1 C11A C10A -3.9(16) . . . . ?
C8 O1 C11A C10A -8.4(11) . . . . ?
C11 O1 C11A C10A -107(4) . . . . ?
K1 O1 C11A C10A -179.2(4) . . . . ?
C9A C10A C11A O1 29.6(10) . . . . ?

_refine_diff_density_max         0.360
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.058

_shelxl_version_number           2013-4

_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_amao_ktmcda
_database_code_depnum_ccdc_archive 'CCDC 1537851'
_audit_update_record             
;
2017-03-14 deposited with the CCDC.
2017-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H80 K2 N6 Si4'
_chemical_formula_sum            'C32 H80 K2 N6 Si4'
_chemical_formula_weight         739.58

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.8251(2)
_cell_length_b                   11.9313(3)
_cell_length_c                   32.6567(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4607.50(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9761
_cell_measurement_theta_min      3.4570
_cell_measurement_theta_max      30.2200

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.336
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.99038
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'OD Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26058
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         3.023
_diffrn_reflns_theta_max         26.995
_diffrn_reflns_theta_full        26.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             9964
_reflns_number_gt                9328
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.791
_reflns_Friedel_fraction_max     0.987
_reflns_Friedel_fraction_full    0.987

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;

_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²+0.8525P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 3688 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(15)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         9964
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0771
_refine_ls_wR_factor_gt          0.0753
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
K1 K 0.33394(5) 0.58391(5) 0.39466(2) 0.02255(13) Uani 1 1 d . . . . .
C1 C 0.4958(3) 0.4563(3) 0.31852(9) 0.0327(7) Uani 1 1 d . . . . .
H1A H 0.5430 0.5010 0.3000 0.049 Uiso 1 1 calc R U . . .
H1B H 0.4257 0.4969 0.3244 0.049 Uiso 1 1 calc R U . . .
H1C H 0.4778 0.3844 0.3056 0.049 Uiso 1 1 calc R U . . .
N1 N 0.5768(2) 0.54579(19) 0.39692(7) 0.0237(5) Uani 1 1 d . . . . .
Si1 Si 0.57527(6) 0.43035(7) 0.36801(2) 0.02228(17) Uani 1 1 d . . . . .
Si3 Si 0.33005(6) 0.80323(7) 0.30634(2) 0.01973(16) Uani 1 1 d . . . . .
C3 C 0.7161(3) 0.3754(3) 0.34963(11) 0.0376(8) Uani 1 1 d . . . . .
H3A H 0.7037 0.3161 0.3294 0.056 Uiso 1 1 calc R U . . .
H3B H 0.7585 0.3449 0.3729 0.056 Uiso 1 1 calc R U . . .
H3C H 0.7593 0.4365 0.3371 0.056 Uiso 1 1 calc R U . . .
N3 N 0.7824(2) 0.77339(19) 0.30213(7) 0.0233(5) Uani 1 1 d . . . . .
K2 K 0.59059(5) 0.74955(5) 0.35564(2) 0.02180(13) Uani 1 1 d . . . . .
C2 C 0.5044(3) 0.3067(3) 0.39324(11) 0.0368(8) Uani 1 1 d . . . . .
H2A H 0.5007 0.2441 0.3738 0.055 Uiso 1 1 calc R U . . .
H2B H 0.4277 0.3277 0.4016 0.055 Uiso 1 1 calc R U . . .
H2C H 0.5480 0.2841 0.4174 0.055 Uiso 1 1 calc R U . . .
N2 N 0.36239(18) 0.79975(18) 0.35627(6) 0.0187(5) Uani 1 1 d . . . . .
Si2 Si 0.64950(7) 0.56973(7) 0.44003(2) 0.02385(18) Uani 1 1 d . . . . .
Si4 Si 0.29810(6) 0.87528(7) 0.39268(2) 0.02071(17) Uani 1 1 d . . . . .
C4 C 0.7326(3) 0.7044(3) 0.43824(10) 0.0447(9) Uani 1 1 d . . . . .
H4A H 0.7827 0.7038 0.4143 0.067 Uiso 1 1 calc R U . . .
H4B H 0.7780 0.7115 0.4632 0.067 Uiso 1 1 calc R U . . .
H4C H 0.6804 0.7680 0.4362 0.067 Uiso 1 1 calc R U . . .
N4 N 0.7083(2) 0.9604(2) 0.35121(7) 0.0238(5) Uani 1 1 d . . . . .
N6 N 0.1651(2) 0.5050(2) 0.45843(7) 0.0269(5) Uani 1 1 d . . . . .
C6 C 0.7548(3) 0.4583(3) 0.45429(12) 0.0525(11) Uani 1 1 d . . . . .
H6A H 0.7168 0.3854 0.4555 0.079 Uiso 1 1 calc R U . . .
H6B H 0.7875 0.4757 0.4811 0.079 Uiso 1 1 calc R U . . .
H6C H 0.8150 0.4558 0.4337 0.079 Uiso 1 1 calc R U . . .
N5 N 0.1600(2) 0.4119(2) 0.37738(7) 0.0260(5) Uani 1 1 d . . . . .
C5 C 0.5600(3) 0.5864(3) 0.48671(9) 0.0352(8) Uani 1 1 d . . . . .
H5A H 0.5047 0.6463 0.4822 0.053 Uiso 1 1 calc R U . . .
H5B H 0.6081 0.6057 0.5101 0.053 Uiso 1 1 calc R U . . .
H5C H 0.5202 0.5160 0.4923 0.053 Uiso 1 1 calc R U . . .
C9 C 0.4507(3) 0.7563(3) 0.27254(8) 0.0300(7) Uani 1 1 d . . . . .
H9A H 0.4257 0.7551 0.2439 0.045 Uiso 1 1 calc R U . . .
H9B H 0.4748 0.6809 0.2807 0.045 Uiso 1 1 calc R U . . .
H9C H 0.5142 0.8085 0.2755 0.045 Uiso 1 1 calc R U . . .
C8 C 0.2114(3) 0.7053(3) 0.29245(9) 0.0305(7) Uani 1 1 d . . . . .
H8A H 0.1873 0.7199 0.2642 0.046 Uiso 1 1 calc R U . . .
H8B H 0.1476 0.7173 0.3111 0.046 Uiso 1 1 calc R U . . .
H8C H 0.2376 0.6276 0.2948 0.046 Uiso 1 1 calc R U . . .
C7 C 0.2902(3) 0.9445(3) 0.28515(9) 0.0331(7) Uani 1 1 d . . . . .
H7A H 0.2713 0.9372 0.2561 0.050 Uiso 1 1 calc R U . . .
H7B H 0.3539 0.9963 0.2883 0.050 Uiso 1 1 calc R U . . .
H7C H 0.2245 0.9737 0.3001 0.050 Uiso 1 1 calc R U . . .
C10 C 0.3242(3) 1.0309(3) 0.39171(12) 0.0467(9) Uani 1 1 d . . . . .
H10A H 0.4055 1.0454 0.3945 0.070 Uiso 1 1 calc R U . . .
H10B H 0.2837 1.0664 0.4144 0.070 Uiso 1 1 calc R U . . .
H10C H 0.2971 1.0619 0.3657 0.070 Uiso 1 1 calc R U . . .
C11 C 0.3487(3) 0.8303(3) 0.44475(9) 0.0361(8) Uani 1 1 d . . . . .
H11A H 0.3163 0.7570 0.4515 0.054 Uiso 1 1 calc R U . . .
H11B H 0.3248 0.8855 0.4652 0.054 Uiso 1 1 calc R U . . .
H11C H 0.4314 0.8250 0.4447 0.054 Uiso 1 1 calc R U . . .
C12 C 0.1395(2) 0.8591(3) 0.39315(10) 0.0343(7) Uani 1 1 d . . . . .
H12A H 0.1087 0.8825 0.3666 0.051 Uiso 1 1 calc R U . . .
H12B H 0.1074 0.9058 0.4149 0.051 Uiso 1 1 calc R U . . .
H12C H 0.1200 0.7804 0.3981 0.051 Uiso 1 1 calc R U . . .
C13 C 0.7555(3) 0.7124(3) 0.26437(10) 0.0367(8) Uani 1 1 d . . . . .
H13A H 0.7063 0.7586 0.2471 0.055 Uiso 1 1 calc R U . . .
H13B H 0.7167 0.6423 0.2712 0.055 Uiso 1 1 calc R U . . .
H13C H 0.8255 0.6955 0.2495 0.055 Uiso 1 1 calc R U . . .
C15 C 0.6179(2) 1.0138(3) 0.32762(10) 0.0319(7) Uani 1 1 d . . . . .
H15A H 0.6200 0.9865 0.2993 0.048 Uiso 1 1 calc R U . . .
H15B H 0.6287 1.0952 0.3278 0.048 Uiso 1 1 calc R U . . .
H15C H 0.5446 0.9954 0.3399 0.048 Uiso 1 1 calc R U . . .
C14 C 0.8590(3) 0.7065(3) 0.32718(10) 0.0342(7) Uani 1 1 d . . . . .
H14A H 0.8210 0.6372 0.3355 0.051 Uiso 1 1 calc R U . . .
H14B H 0.8806 0.7493 0.3516 0.051 Uiso 1 1 calc R U . . .
H14C H 0.9268 0.6882 0.3113 0.051 Uiso 1 1 calc R U . . .
C16 C 0.7122(3) 1.0078(3) 0.39252(9) 0.0370(8) Uani 1 1 d . . . . .
H16A H 0.7753 0.9746 0.4077 0.056 Uiso 1 1 calc R U . . .
H16B H 0.6411 0.9915 0.4068 0.056 Uiso 1 1 calc R U . . .
H16C H 0.7227 1.0892 0.3908 0.056 Uiso 1 1 calc R U . . .
C17 C 0.8253(2) 0.8874(2) 0.29335(8) 0.0175(5) Uani 1 1 d . . . . .
H17 H 0.7738 0.9206 0.2723 0.021 Uiso 1 1 calc R U . . .
C18 C 0.8200(2) 0.9643(2) 0.33094(8) 0.0187(6) Uani 1 1 d . . . . .
H18 H 0.8765 0.9351 0.3511 0.022 Uiso 1 1 calc R U . . .
C19 C 0.8579(2) 1.0828(2) 0.31927(9) 0.0245(6) Uani 1 1 d . . . . .
H19A H 0.8584 1.1304 0.3441 0.029 Uiso 1 1 calc R U . . .
H19B H 0.8027 1.1152 0.2998 0.029 Uiso 1 1 calc R U . . .
C20 C 0.9759(2) 1.0847(3) 0.29973(9) 0.0273(6) Uani 1 1 d . . . . .
H20A H 0.9944 1.1621 0.2911 0.033 Uiso 1 1 calc R U . . .
H20B H 1.0327 1.0608 0.3202 0.033 Uiso 1 1 calc R U . . .
C21 C 0.9809(2) 1.0077(2) 0.26302(8) 0.0242(6) Uani 1 1 d . . . . .
H21A H 1.0589 1.0061 0.2520 0.029 Uiso 1 1 calc R U . . .
H21B H 0.9302 1.0363 0.2413 0.029 Uiso 1 1 calc R U . . .
C22 C 0.9450(2) 0.8897(2) 0.27514(8) 0.0204(6) Uani 1 1 d . . . . .
H22A H 0.9991 0.8597 0.2955 0.025 Uiso 1 1 calc R U . . .
H22B H 0.9476 0.8406 0.2507 0.025 Uiso 1 1 calc R U . . .
C23 C 0.0656(3) 0.4832(3) 0.36507(10) 0.0395(8) Uani 1 1 d . . . . .
H23A H 0.0877 0.5280 0.3412 0.059 Uiso 1 1 calc R U . . .
H23B H 0.0453 0.5331 0.3877 0.059 Uiso 1 1 calc R U . . .
H23C H 0.0005 0.4362 0.3580 0.059 Uiso 1 1 calc R U . . .
C24 C 0.2012(3) 0.3471(3) 0.34236(9) 0.0395(8) Uani 1 1 d . . . . .
H24A H 0.1391 0.3025 0.3310 0.059 Uiso 1 1 calc R U . . .
H24B H 0.2622 0.2971 0.3513 0.059 Uiso 1 1 calc R U . . .
H24C H 0.2299 0.3983 0.3213 0.059 Uiso 1 1 calc R U . . .
C25 C 0.1013(3) 0.5915(3) 0.48029(12) 0.0459(9) Uani 1 1 d . . . . .
H25A H 0.1484 0.6586 0.4834 0.069 Uiso 1 1 calc R U . . .
H25B H 0.0799 0.5634 0.5074 0.069 Uiso 1 1 calc R U . . .
H25C H 0.0331 0.6103 0.4647 0.069 Uiso 1 1 calc R U . . .
C26 C 0.2675(3) 0.4774(3) 0.48079(10) 0.0407(9) Uani 1 1 d . . . . .
H26A H 0.3090 0.4188 0.4661 0.061 Uiso 1 1 calc R U . . .
H26B H 0.2476 0.4505 0.5082 0.061 Uiso 1 1 calc R U . . .
H26C H 0.3150 0.5444 0.4832 0.061 Uiso 1 1 calc R U . . .
C27 C 0.1344(2) 0.3386(2) 0.41289(8) 0.0222(6) Uani 1 1 d . . . . .
H27 H 0.2068 0.3015 0.4211 0.027 Uiso 1 1 calc R U . . .
C28 C 0.0932(2) 0.4060(2) 0.44979(8) 0.0230(6) Uani 1 1 d . . . . .
H28 H 0.0168 0.4357 0.4423 0.028 Uiso 1 1 calc R U . . .
C29 C 0.0753(3) 0.3280(3) 0.48685(9) 0.0333(7) Uani 1 1 d . . . . .
H29A H 0.1484 0.2935 0.4946 0.040 Uiso 1 1 calc R U . . .
H29B H 0.0481 0.3727 0.5104 0.040 Uiso 1 1 calc R U . . .
C30 C -0.0098(3) 0.2364(3) 0.47743(10) 0.0367(8) Uani 1 1 d . . . . .
H30A H -0.0175 0.1862 0.5014 0.044 Uiso 1 1 calc R U . . .
H30B H -0.0846 0.2702 0.4718 0.044 Uiso 1 1 calc R U . . .
C31 C 0.0289(3) 0.1693(3) 0.44056(11) 0.0386(8) Uani 1 1 d . . . . .
H31A H -0.0292 0.1126 0.4336 0.046 Uiso 1 1 calc R U . . .
H31B H 0.0998 0.1293 0.4473 0.046 Uiso 1 1 calc R U . . .
C32 C 0.0485(3) 0.2451(3) 0.40394(10) 0.0346(7) Uani 1 1 d . . . . .
H32A H -0.0244 0.2793 0.3957 0.041 Uiso 1 1 calc R U . . .
H32B H 0.0761 0.1994 0.3807 0.041 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N2 2.884(2) . ?
K1 N1 2.908(2) . ?
K1 N5 2.960(2) . ?
K1 N6 3.035(2) . ?
K1 Si1 3.5013(10) . ?
K1 Si4 3.5027(10) . ?
K1 K2 3.8394(8) . ?
K1 Si3 3.8948(9) . ?
C1 Si1 1.895(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
N1 Si1 1.670(2) . ?
N1 Si2 1.674(2) . ?
N1 K2 2.785(2) . ?
Si1 C2 1.886(3) . ?
Si1 C3 1.888(3) . ?
Si1 K2 3.8342(10) . ?
Si3 N2 1.675(2) . ?
Si3 C8 1.881(3) . ?
Si3 C7 1.883(3) . ?
Si3 C9 1.889(3) . ?
Si3 K2 3.5348(9) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N3 C14 1.458(4) . ?
N3 C13 1.467(4) . ?
N3 C17 1.480(3) . ?
N3 K2 2.878(2) . ?
K2 N2 2.764(2) . ?
K2 N4 2.878(2) . ?
K2 Si2 3.5614(10) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N2 Si4 1.675(2) . ?
Si2 C5 1.866(3) . ?
Si2 C6 1.880(3) . ?
Si2 C4 1.884(3) . ?
Si4 C11 1.881(3) . ?
Si4 C10 1.882(3) . ?
Si4 C12 1.885(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N4 C15 1.463(4) . ?
N4 C16 1.464(4) . ?
N4 C18 1.479(3) . ?
N6 C26 1.452(4) . ?
N6 C25 1.463(4) . ?
N6 C28 1.483(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N5 C23 1.460(4) . ?
N5 C24 1.464(4) . ?
N5 C27 1.483(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
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 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.534(3) . ?
C17 C22 1.536(3) . ?
C17 H17 1.0000 . ?
C18 C19 1.531(4) . ?
C18 H18 1.0000 . ?
C19 C20 1.534(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.511(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.523(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
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 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.528(4) . ?
C27 C32 1.538(4) . ?
C27 H27 1.0000 . ?
C28 C29 1.541(4) . ?
C28 H28 1.0000 . ?
C29 C30 1.517(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.517(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.517(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?

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
N2 K1 N1 92.03(6) . . ?
N2 K1 N5 128.13(7) . . ?
N1 K1 N5 125.62(7) . . ?
N2 K1 N6 130.69(7) . . ?
N1 K1 N6 125.72(7) . . ?
N5 K1 N6 57.22(6) . . ?
N2 K1 Si1 105.31(5) . . ?
N1 K1 Si1 28.32(5) . . ?
N5 K1 Si1 98.98(5) . . ?
N6 K1 Si1 123.00(5) . . ?
N2 K1 Si4 28.34(5) . . ?
N1 K1 Si4 105.97(5) . . ?
N5 K1 Si4 126.92(5) . . ?
N6 K1 Si4 103.94(5) . . ?
Si1 K1 Si4 127.83(2) . . ?
N2 K1 K2 45.88(4) . . ?
N1 K1 K2 46.24(5) . . ?
N5 K1 K2 147.45(5) . . ?
N6 K1 K2 155.17(5) . . ?
Si1 K1 K2 62.777(18) . . ?
Si4 K1 K2 65.078(18) . . ?
N2 K1 Si3 22.99(4) . . ?
N1 K1 Si3 97.79(5) . . ?
N5 K1 Si3 108.45(5) . . ?
N6 K1 Si3 135.13(5) . . ?
Si1 K1 Si3 100.20(2) . . ?
Si4 K1 Si3 47.004(19) . . ?
K2 K1 Si3 54.386(16) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 N1 Si2 128.42(14) . . ?
Si1 N1 K2 116.55(11) . . ?
Si2 N1 K2 103.17(10) . . ?
Si1 N1 K1 95.99(10) . . ?
Si2 N1 K1 120.12(12) . . ?
K2 N1 K1 84.79(6) . . ?
N1 Si1 C2 113.75(14) . . ?
N1 Si1 C3 117.19(14) . . ?
C2 Si1 C3 105.02(15) . . ?
N1 Si1 C1 110.66(13) . . ?
C2 Si1 C1 106.26(16) . . ?
C3 Si1 C1 102.87(15) . . ?
N1 Si1 K1 55.70(8) . . ?
C2 Si1 K1 86.47(11) . . ?
C3 Si1 K1 168.49(11) . . ?
C1 Si1 K1 73.89(10) . . ?
N1 Si1 K2 40.52(8) . . ?
C2 Si1 K2 147.55(11) . . ?
C3 Si1 K2 105.66(11) . . ?
C1 Si1 K2 76.79(11) . . ?
K1 Si1 K2 62.929(18) . . ?
N2 Si3 C8 112.93(12) . . ?
N2 Si3 C7 115.92(13) . . ?
C8 Si3 C7 106.32(14) . . ?
N2 Si3 C9 112.90(12) . . ?
C8 Si3 C9 103.77(14) . . ?
C7 Si3 C9 103.88(14) . . ?
N2 Si3 K2 49.70(8) . . ?
C8 Si3 K2 130.33(10) . . ?
C7 Si3 K2 123.24(11) . . ?
C9 Si3 K2 63.52(9) . . ?
N2 Si3 K1 42.26(8) . . ?
C8 Si3 K1 76.70(10) . . ?
C7 Si3 K1 151.27(10) . . ?
C9 Si3 K1 102.99(10) . . ?
K2 Si3 K1 62.009(17) . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C14 N3 C13 109.6(2) . . ?
C14 N3 C17 113.5(2) . . ?
C13 N3 C17 111.6(2) . . ?
C14 N3 K2 95.42(16) . . ?
C13 N3 K2 106.87(17) . . ?
C17 N3 K2 118.59(15) . . ?
N2 K2 N1 97.37(7) . . ?
N2 K2 N3 138.82(7) . . ?
N1 K2 N3 115.25(7) . . ?
N2 K2 N4 106.43(7) . . ?
N1 K2 N4 144.66(7) . . ?
N3 K2 N4 60.14(6) . . ?
N2 K2 Si3 27.53(5) . . ?
N1 K2 Si3 109.12(5) . . ?
N3 K2 Si3 113.12(5) . . ?
N4 K2 Si3 103.89(5) . . ?
N2 K2 Si2 108.41(5) . . ?
N1 K2 Si2 27.24(5) . . ?
N3 K2 Si2 112.04(5) . . ?
N4 K2 Si2 118.09(5) . . ?
Si3 K2 Si2 129.20(2) . . ?
N2 K2 Si1 99.69(5) . . ?
N1 K2 Si1 22.93(5) . . ?
N3 K2 Si1 101.50(5) . . ?
N4 K2 Si1 153.67(5) . . ?
Si3 K2 Si1 100.77(2) . . ?
Si2 K2 Si1 47.879(19) . . ?
N2 K2 K1 48.50(5) . . ?
N1 K2 K1 48.97(5) . . ?
N3 K2 K1 151.12(5) . . ?
N4 K2 K1 148.06(5) . . ?
Si3 K2 K1 63.605(18) . . ?
Si2 K2 K1 65.648(19) . . ?
Si1 K2 K1 54.294(16) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si4 N2 Si3 125.04(13) . . ?
Si4 N2 K2 124.40(11) . . ?
Si3 N2 K2 102.77(10) . . ?
Si4 N2 K1 96.82(9) . . ?
Si3 N2 K1 114.75(11) . . ?
K2 N2 K1 85.62(6) . . ?
N1 Si2 C5 114.43(13) . . ?
N1 Si2 C6 115.33(14) . . ?
C5 Si2 C6 104.40(17) . . ?
N1 Si2 C4 112.79(14) . . ?
C5 Si2 C4 103.31(16) . . ?
C6 Si2 C4 105.37(19) . . ?
N1 Si2 K2 49.58(8) . . ?
C5 Si2 K2 117.19(11) . . ?
C6 Si2 K2 138.35(14) . . ?
C4 Si2 K2 64.18(11) . . ?
N2 Si4 C11 110.12(13) . . ?
N2 Si4 C10 116.37(14) . . ?
C11 Si4 C10 104.15(17) . . ?
N2 Si4 C12 113.71(13) . . ?
C11 Si4 C12 106.26(15) . . ?
C10 Si4 C12 105.35(17) . . ?
N2 Si4 K1 54.84(8) . . ?
C11 Si4 K1 70.22(11) . . ?
C10 Si4 K1 163.60(13) . . ?
C12 Si4 K1 91.05(11) . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C15 N4 C16 109.9(2) . . ?
C15 N4 C18 113.8(2) . . ?
C16 N4 C18 111.8(2) . . ?
C15 N4 K2 93.10(17) . . ?
C16 N4 K2 107.89(17) . . ?
C18 N4 K2 118.84(16) . . ?
C26 N6 C25 110.1(3) . . ?
C26 N6 C28 113.1(3) . . ?
C25 N6 C28 111.1(2) . . ?
C26 N6 K1 82.34(17) . . ?
C25 N6 K1 117.1(2) . . ?
C28 N6 K1 119.59(16) . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C23 N5 C24 110.3(3) . . ?
C23 N5 C27 113.7(2) . . ?
C24 N5 C27 111.6(2) . . ?
C23 N5 K1 100.36(18) . . ?
C24 N5 K1 106.51(18) . . ?
C27 N5 K1 113.68(16) . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 C18 112.4(2) . . ?
N3 C17 C22 114.0(2) . . ?
C18 C17 C22 109.6(2) . . ?
N3 C17 H17 106.8 . . ?
C18 C17 H17 106.8 . . ?
C22 C17 H17 106.8 . . ?
N4 C18 C19 113.7(2) . . ?
N4 C18 C17 112.0(2) . . ?
C19 C18 C17 110.0(2) . . ?
N4 C18 H18 106.9 . . ?
C19 C18 H18 106.9 . . ?
C17 C18 H18 106.9 . . ?
C18 C19 C20 112.5(2) . . ?
C18 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C21 C20 C19 110.9(2) . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.0 . . ?
C20 C21 C22 110.1(2) . . ?
C20 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 C17 112.0(2) . . ?
C21 C22 H22A 109.2 . . ?
C17 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
C17 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
N5 C23 H23A 109.5 . . ?
N5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C24 H24A 109.5 . . ?
N5 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N5 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N6 C25 H25A 109.5 . . ?
N6 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N6 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N6 C26 H26A 109.5 . . ?
N6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N5 C27 C28 111.8(2) . . ?
N5 C27 C32 114.5(2) . . ?
C28 C27 C32 108.7(2) . . ?
N5 C27 H27 107.2 . . ?
C28 C27 H27 107.2 . . ?
C32 C27 H27 107.2 . . ?
N6 C28 C27 112.7(2) . . ?
N6 C28 C29 114.2(2) . . ?
C27 C28 C29 110.2(2) . . ?
N6 C28 H28 106.4 . . ?
C27 C28 H28 106.4 . . ?
C29 C28 H28 106.4 . . ?
C30 C29 C28 111.5(3) . . ?
C30 C29 H29A 109.3 . . ?
C28 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C28 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
C31 C30 C29 110.0(3) . . ?
C31 C30 H30A 109.7 . . ?
C29 C30 H30A 109.7 . . ?
C31 C30 H30B 109.7 . . ?
C29 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C30 C31 C32 110.9(3) . . ?
C30 C31 H31A 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 C27 112.6(3) . . ?
C31 C32 H32A 109.1 . . ?
C27 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
C27 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?

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
Si2 N1 Si1 C2 69.1(2) . . . . ?
K2 N1 Si1 C2 -154.72(14) . . . . ?
K1 N1 Si1 C2 -67.57(15) . . . . ?
Si2 N1 Si1 C3 -53.9(2) . . . . ?
K2 N1 Si1 C3 82.29(17) . . . . ?
K1 N1 Si1 C3 169.45(13) . . . . ?
Si2 N1 Si1 C1 -171.38(18) . . . . ?
K2 N1 Si1 C1 -35.19(17) . . . . ?
K1 N1 Si1 C1 51.96(14) . . . . ?
Si2 N1 Si1 K1 136.7(2) . . . . ?
K2 N1 Si1 K1 -87.15(10) . . . . ?
Si2 N1 Si1 K2 -136.2(3) . . . . ?
K1 N1 Si1 K2 87.15(10) . . . . ?
C8 Si3 N2 Si4 -85.70(19) . . . . ?
C7 Si3 N2 Si4 37.3(2) . . . . ?
C9 Si3 N2 Si4 156.97(17) . . . . ?
K2 Si3 N2 Si4 150.1(2) . . . . ?
K1 Si3 N2 Si4 -118.9(2) . . . . ?
C8 Si3 N2 K2 124.24(13) . . . . ?
C7 Si3 N2 K2 -112.76(13) . . . . ?
C9 Si3 N2 K2 6.90(15) . . . . ?
K1 Si3 N2 K2 91.04(11) . . . . ?
C8 Si3 N2 K1 33.19(16) . . . . ?
C7 Si3 N2 K1 156.20(12) . . . . ?
C9 Si3 N2 K1 -84.14(15) . . . . ?
K2 Si3 N2 K1 -91.04(11) . . . . ?
Si1 N1 Si2 C5 -113.7(2) . . . . ?
K2 N1 Si2 C5 105.80(15) . . . . ?
K1 N1 Si2 C5 14.20(19) . . . . ?
Si1 N1 Si2 C6 7.5(3) . . . . ?
K2 N1 Si2 C6 -133.06(17) . . . . ?
K1 N1 Si2 C6 135.34(18) . . . . ?
Si1 N1 Si2 C4 128.6(2) . . . . ?
K2 N1 Si2 C4 -11.92(18) . . . . ?
K1 N1 Si2 C4 -103.52(17) . . . . ?
Si1 N1 Si2 K2 140.5(2) . . . . ?
K1 N1 Si2 K2 -91.60(12) . . . . ?
Si3 N2 Si4 C11 172.46(18) . . . . ?
K2 N2 Si4 C11 -43.69(18) . . . . ?
K1 N2 Si4 C11 45.66(14) . . . . ?
Si3 N2 Si4 C10 -69.4(2) . . . . ?
K2 N2 Si4 C10 74.48(19) . . . . ?
K1 N2 Si4 C10 163.84(15) . . . . ?
Si3 N2 Si4 C12 53.3(2) . . . . ?
K2 N2 Si4 C12 -162.80(14) . . . . ?
K1 N2 Si4 C12 -73.45(14) . . . . ?
Si3 N2 Si4 K1 126.79(18) . . . . ?
K2 N2 Si4 K1 -89.35(12) . . . . ?
C14 N3 C17 C18 -72.9(3) . . . . ?
C13 N3 C17 C18 162.7(2) . . . . ?
K2 N3 C17 C18 37.9(3) . . . . ?
C14 N3 C17 C22 52.7(3) . . . . ?
C13 N3 C17 C22 -71.8(3) . . . . ?
K2 N3 C17 C22 163.43(16) . . . . ?
C15 N4 C18 C19 54.9(3) . . . . ?
C16 N4 C18 C19 -70.3(3) . . . . ?
K2 N4 C18 C19 162.97(17) . . . . ?
C15 N4 C18 C17 -70.6(3) . . . . ?
C16 N4 C18 C17 164.2(2) . . . . ?
K2 N4 C18 C17 37.5(3) . . . . ?
N3 C17 C18 N4 -48.7(3) . . . . ?
C22 C17 C18 N4 -176.7(2) . . . . ?
N3 C17 C18 C19 -176.3(2) . . . . ?
C22 C17 C18 C19 55.8(3) . . . . ?
N4 C18 C19 C20 177.9(2) . . . . ?
C17 C18 C19 C20 -55.5(3) . . . . ?
C18 C19 C20 C21 55.5(3) . . . . ?
C19 C20 C21 C22 -55.4(3) . . . . ?
C20 C21 C22 C17 58.0(3) . . . . ?
N3 C17 C22 C21 174.7(2) . . . . ?
C18 C17 C22 C21 -58.2(3) . . . . ?
C23 N5 C27 C28 -55.4(3) . . . . ?
C24 N5 C27 C28 179.1(2) . . . . ?
K1 N5 C27 C28 58.6(3) . . . . ?
C23 N5 C27 C32 68.8(3) . . . . ?
C24 N5 C27 C32 -56.7(3) . . . . ?
K1 N5 C27 C32 -177.2(2) . . . . ?
C26 N6 C28 C27 -80.5(3) . . . . ?
C25 N6 C28 C27 155.1(3) . . . . ?
K1 N6 C28 C27 13.9(3) . . . . ?
C26 N6 C28 C29 46.4(3) . . . . ?
C25 N6 C28 C29 -78.1(3) . . . . ?
K1 N6 C28 C29 140.7(2) . . . . ?
N5 C27 C28 N6 -47.2(3) . . . . ?
C32 C27 C28 N6 -174.6(2) . . . . ?
N5 C27 C28 C29 -176.1(2) . . . . ?
C32 C27 C28 C29 56.5(3) . . . . ?
N6 C28 C29 C30 173.2(2) . . . . ?
C27 C28 C29 C30 -58.6(3) . . . . ?
C28 C29 C30 C31 57.3(4) . . . . ?
C29 C30 C31 C32 -55.8(4) . . . . ?
C30 C31 C32 C27 56.8(4) . . . . ?
N5 C27 C32 C31 177.5(3) . . . . ?
C28 C27 C32 C31 -56.7(3) . . . . ?

_refine_diff_density_max         0.271
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.042

_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_amao126
_database_code_depnum_ccdc_archive 'CCDC 1537856'
_audit_update_record             
;
2017-03-14 deposited with the CCDC.
2017-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H58 K N5 O2 Si2'
_chemical_formula_sum            'C22 H58 K N5 O2 Si2'
_chemical_formula_weight         520.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/a'
_space_group_name_Hall           '-P 2yab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'

_cell_length_a                   22.8421(6)
_cell_length_b                   16.2474(4)
_cell_length_c                   17.8186(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.091(2)
_cell_angle_gamma                90
_cell_volume                     6612.9(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    15864
_cell_measurement_theta_min      3.3150
_cell_measurement_theta_max      72.9880

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.045
_exptl_crystal_F_000             2304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    2.278
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.52884
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52705
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.148
_diffrn_reflns_theta_max         73.360
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.001
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.001
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.001
_reflns_number_total             12697
_reflns_number_gt                10533
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;Monoclinic with beta approx 90. 
Refined as a 2-component twin with

TWIN    1.00  0.00  0.00  0.00 -1.00  0.00  0.00  0.00 -1.00

line in ins file.

BASF refined to 0.40229

After numerous trial calculations, sof of disordered
atoms was set to 0.5.

A solution was possible using orthorhombic symmetry but this
was of lower quality (e.g. higher R factors) and required
a model with much nore disorder - including disorder
of the metal
sites., Twin
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0641P)²+1.2808P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12697
_refine_ls_number_parameters     690
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1457
_refine_ls_wR_factor_gt          0.1338
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
K1 K 1.02876(3) 0.75672(4) 0.12884(5) 0.04174(16) Uani 1 1 d . . . . .
K2 K 0.76356(3) 0.23928(4) 0.37092(4) 0.04114(16) Uani 1 1 d . . . . .
Si1 Si 0.87360(4) 0.83333(5) 0.11769(5) 0.0374(2) Uani 1 1 d . . . . .
Si2 Si 0.87878(4) 0.65103(5) 0.14583(5) 0.0403(2) Uani 1 1 d . . . . .
Si3 Si 0.60967(4) 0.14623(5) 0.39249(5) 0.0380(2) Uani 1 1 d . . . . .
Si4 Si 0.60966(4) 0.32746(6) 0.35937(5) 0.0399(2) Uani 1 1 d . . . . .
O1 O 1.06892(11) 0.85591(14) 0.01220(13) 0.0423(5) Uani 1 1 d . . . . .
O2 O 1.0614(7) 0.6770(8) 0.2552(8) 0.055(3) Uani 0.5 1 d D U P A 1
O3 O 0.81221(12) 0.14370(14) 0.48701(14) 0.0459(6) Uani 1 1 d . . . . .
O4 O 0.79468(12) 0.32935(14) 0.24144(13) 0.0483(6) Uani 1 1 d . . . . .
N1 N 0.90721(11) 0.74334(14) 0.12781(16) 0.0354(5) Uani 1 1 d . . . . .
N2 N 1.01468(14) 0.71207(19) -0.05675(16) 0.0463(7) Uani 1 1 d . . . . .
N3 N 1.12002(15) 0.88776(19) 0.15549(18) 0.0489(7) Uani 1 1 d . . . . .
N4 N 1.11829(15) 0.63156(19) 0.1030(2) 0.0592(9) Uani 1 1 d D U . . .
N5 N 1.0089(6) 0.8208(6) 0.3160(10) 0.050(2) Uani 0.5 1 d D U P A 1
N6 N 0.64129(12) 0.23687(15) 0.37527(16) 0.0382(6) Uani 1 1 d . . . . .
N7 N 0.75068(15) 0.2811(2) 0.55350(17) 0.0491(7) Uani 1 1 d . . . . .
N8 N 0.85553(15) 0.11461(19) 0.33863(19) 0.0497(8) Uani 1 1 d . . . . .
N9 N 0.85028(14) 0.37413(18) 0.38206(19) 0.0487(7) Uani 1 1 d . . . . .
N10 N 0.74338(15) 0.1816(2) 0.17991(17) 0.0494(7) Uani 1 1 d . . . . .
C1 C 0.92800(17) 0.92064(19) 0.1255(2) 0.0490(8) Uani 1 1 d . . . . .
H1A H 0.9504 0.9149 0.1722 0.073 Uiso 1 1 calc R U . . .
H1B H 0.9070 0.9732 0.1259 0.073 Uiso 1 1 calc R U . . .
H1C H 0.9548 0.9191 0.0826 0.073 Uiso 1 1 calc R U . . .
C2 C 0.83614(19) 0.8506(3) 0.0243(2) 0.0536(9) Uani 1 1 d . . . . .
H2A H 0.8652 0.8485 -0.0160 0.080 Uiso 1 1 calc R U . . .
H2B H 0.8171 0.9047 0.0244 0.080 Uiso 1 1 calc R U . . .
H2C H 0.8067 0.8077 0.0162 0.080 Uiso 1 1 calc R U . . .
C3 C 0.81398(17) 0.8557(2) 0.1890(2) 0.0527(9) Uani 1 1 d . . . . .
H3A H 0.7825 0.8152 0.1836 0.079 Uiso 1 1 calc R U . . .
H3B H 0.7983 0.9111 0.1804 0.079 Uiso 1 1 calc R U . . .
H3C H 0.8304 0.8524 0.2397 0.079 Uiso 1 1 calc R U . . .
C4 C 0.82229(19) 0.6140(3) 0.0772(3) 0.0619(11) Uani 1 1 d . . . . .
H4A H 0.7885 0.6512 0.0780 0.093 Uiso 1 1 calc R U . . .
H4B H 0.8097 0.5584 0.0911 0.093 Uiso 1 1 calc R U . . .
H4C H 0.8391 0.6130 0.0267 0.093 Uiso 1 1 calc R U . . .
C5 C 0.84132(19) 0.6419(2) 0.2410(2) 0.0534(9) Uani 1 1 d . . . . .
H5A H 0.8706 0.6471 0.2810 0.080 Uiso 1 1 calc R U . . .
H5B H 0.8220 0.5881 0.2448 0.080 Uiso 1 1 calc R U . . .
H5C H 0.8121 0.6856 0.2461 0.080 Uiso 1 1 calc R U . . .
C6 C 0.93730(18) 0.5691(2) 0.1460(2) 0.0545(10) Uani 1 1 d . . . . .
H6A H 0.9535 0.5634 0.0953 0.082 Uiso 1 1 calc R U . . .
H6B H 0.9202 0.5166 0.1618 0.082 Uiso 1 1 calc R U . . .
H6C H 0.9686 0.5848 0.1809 0.082 Uiso 1 1 calc R U . . .
C7 C 0.9669(2) 0.6528(3) -0.0567(3) 0.0679(12) Uani 1 1 d . . . . .
H7A H 0.9391 0.6669 -0.0169 0.102 Uiso 1 1 calc R U . . .
H7B H 0.9826 0.5975 -0.0477 0.102 Uiso 1 1 calc R U . . .
H7C H 0.9469 0.6541 -0.1053 0.102 Uiso 1 1 calc R U . . .
C8 C 1.05271(19) 0.6975(3) -0.1214(3) 0.0662(11) Uani 1 1 d . . . . .
H8A H 1.0670 0.6406 -0.1201 0.099 Uiso 1 1 calc R U . . .
H8B H 1.0860 0.7354 -0.1195 0.099 Uiso 1 1 calc R U . . .
H8C H 1.0306 0.7066 -0.1678 0.099 Uiso 1 1 calc R U . . .
C9 C 0.99057(17) 0.7950(2) -0.0583(2) 0.0490(9) Uani 1 1 d . . . . .
H9A H 0.9632 0.8010 -0.0156 0.059 Uiso 1 1 calc R U . . .
H9B H 0.9676 0.8016 -0.1050 0.059 Uiso 1 1 calc R U . . .
C10 C 1.03475(18) 0.8634(2) -0.0542(2) 0.0501(9) Uani 1 1 d . . . . .
H10A H 1.0606 0.8611 -0.0987 0.060 Uiso 1 1 calc R U . . .
H10B H 1.0143 0.9171 -0.0544 0.060 Uiso 1 1 calc R U . . .
C11 C 1.10553(18) 0.9253(2) 0.0222(2) 0.0485(8) Uani 1 1 d . . . . .
H11A H 1.0815 0.9741 0.0347 0.058 Uiso 1 1 calc R U . . .
H11B H 1.1271 0.9369 -0.0248 0.058 Uiso 1 1 calc R U . . .
C12 C 1.14794(17) 0.9085(2) 0.0843(2) 0.0479(8) Uani 1 1 d . . . . .
H12A H 1.1738 0.8625 0.0692 0.057 Uiso 1 1 calc R U . . .
H12B H 1.1728 0.9577 0.0917 0.057 Uiso 1 1 calc R U . . .
C13 C 1.0885(2) 0.9583(3) 0.1862(3) 0.0651(11) Uani 1 1 d . . . . .
H13A H 1.1156 1.0045 0.1928 0.098 Uiso 1 1 calc R U . . .
H13B H 1.0715 0.9434 0.2348 0.098 Uiso 1 1 calc R U . . .
H13C H 1.0571 0.9743 0.1516 0.098 Uiso 1 1 calc R U . . .
C14 C 1.1652(2) 0.8621(3) 0.2094(3) 0.0711(13) Uani 1 1 d . . . . .
H14A H 1.1869 0.8151 0.1889 0.107 Uiso 1 1 calc R U . . .
H14B H 1.1467 0.8461 0.2567 0.107 Uiso 1 1 calc R U . . .
H14C H 1.1923 0.9079 0.2184 0.107 Uiso 1 1 calc R U . . .
C15 C 1.1671(5) 0.6646(14) 0.0590(8) 0.069(3) Uani 0.5 1 d D U P A 1
H15A H 1.1810 0.7158 0.0820 0.103 Uiso 0.5 1 calc R U P A 1
H15B H 1.1539 0.6758 0.0076 0.103 Uiso 0.5 1 calc R U P A 1
H15C H 1.1991 0.6244 0.0579 0.103 Uiso 0.5 1 calc R U P A 1
C17 C 1.1397(5) 0.6166(13) 0.1809(5) 0.057(3) Uani 0.5 1 d D U P A 1
H17A H 1.1660 0.6628 0.1940 0.068 Uiso 0.5 1 calc R U P A 1
H17B H 1.1642 0.5664 0.1794 0.068 Uiso 0.5 1 calc R U P A 1
C18 C 1.0968(7) 0.6064(9) 0.2459(8) 0.062(3) Uani 0.5 1 d D U P A 1
H18A H 1.0715 0.5581 0.2364 0.074 Uiso 0.5 1 calc R U P A 1
H18B H 1.1190 0.5961 0.2928 0.074 Uiso 0.5 1 calc R U P A 1
C19 C 1.0234(5) 0.6699(7) 0.3176(6) 0.057(3) Uani 0.5 1 d D U P A 1
H19A H 1.0468 0.6697 0.3645 0.068 Uiso 0.5 1 calc R U P A 1
H19B H 1.0019 0.6171 0.3146 0.068 Uiso 0.5 1 calc R U P A 1
C20 C 0.9797(6) 0.7413(6) 0.3196(8) 0.060(2) Uani 0.5 1 d D U P A 1
H20A H 0.9523 0.7362 0.2768 0.072 Uiso 0.5 1 calc R U P A 1
H20B H 0.9565 0.7381 0.3665 0.072 Uiso 0.5 1 calc R U P A 1
C21 C 0.9640(7) 0.8844(7) 0.3258(9) 0.071(3) Uani 0.5 1 d D U P A 1
H21A H 0.9360 0.8816 0.2843 0.106 Uiso 0.5 1 calc R U P A 1
H21B H 0.9826 0.9388 0.3264 0.106 Uiso 0.5 1 calc R U P A 1
H21C H 0.9435 0.8754 0.3734 0.106 Uiso 0.5 1 calc R U P A 1
C22 C 1.0553(10) 0.8302(14) 0.3717(10) 0.063(4) Uani 0.5 1 d D U P A 1
H22A H 1.0395 0.8194 0.4218 0.094 Uiso 0.5 1 calc R U P A 1
H22B H 1.0707 0.8865 0.3697 0.094 Uiso 0.5 1 calc R U P A 1
H22C H 1.0868 0.7911 0.3609 0.094 Uiso 0.5 1 calc R U P A 1
C16 C 1.0940(2) 0.5549(3) 0.0736(3) 0.0726(13) Uani 1 1 d D U . . .
H16A H 1.1256 0.5146 0.0672 0.109 Uiso 1 1 calc R U . . .
H16B H 1.0753 0.5653 0.0250 0.109 Uiso 1 1 calc R U . . .
H16C H 1.0650 0.5332 0.1089 0.109 Uiso 1 1 calc R U . . .
C23 C 0.66503(17) 0.0593(2) 0.3933(2) 0.0466(8) Uani 1 1 d . . . . .
H23A H 0.6829 0.0544 0.3435 0.070 Uiso 1 1 calc R U . . .
H23B H 0.6453 0.0077 0.4062 0.070 Uiso 1 1 calc R U . . .
H23C H 0.6955 0.0711 0.4306 0.070 Uiso 1 1 calc R U . . .
C24 C 0.57101(19) 0.1381(3) 0.4867(2) 0.0533(9) Uani 1 1 d . . . . .
H24A H 0.5991 0.1487 0.5272 0.080 Uiso 1 1 calc R U . . .
H24B H 0.5547 0.0827 0.4924 0.080 Uiso 1 1 calc R U . . .
H24C H 0.5393 0.1787 0.4890 0.080 Uiso 1 1 calc R U . . .
C25 C 0.55181(17) 0.1136(2) 0.3231(2) 0.0522(9) Uani 1 1 d . . . . .
H25A H 0.5197 0.1536 0.3235 0.078 Uiso 1 1 calc R U . . .
H25B H 0.5368 0.0593 0.3370 0.078 Uiso 1 1 calc R U . . .
H25C H 0.5689 0.1110 0.2728 0.078 Uiso 1 1 calc R U . . .
C26 C 0.55631(19) 0.3646(3) 0.4341(2) 0.0601(10) Uani 1 1 d . . . . .
H26A H 0.5241 0.3252 0.4388 0.090 Uiso 1 1 calc R U . . .
H26B H 0.5407 0.4186 0.4198 0.090 Uiso 1 1 calc R U . . .
H26C H 0.5767 0.3693 0.4824 0.090 Uiso 1 1 calc R U . . .
C27 C 0.56638(19) 0.3337(2) 0.2691(2) 0.0566(10) Uani 1 1 d . . . . .
H27A H 0.5929 0.3274 0.2263 0.085 Uiso 1 1 calc R U . . .
H27B H 0.5467 0.3872 0.2661 0.085 Uiso 1 1 calc R U . . .
H27C H 0.5370 0.2897 0.2681 0.085 Uiso 1 1 calc R U . . .
C28 C 0.66611(18) 0.4117(2) 0.3520(2) 0.0485(8) Uani 1 1 d . . . . .
H28A H 0.6877 0.4159 0.3994 0.073 Uiso 1 1 calc R U . . .
H28B H 0.6466 0.4642 0.3414 0.073 Uiso 1 1 calc R U . . .
H28C H 0.6934 0.3989 0.3113 0.073 Uiso 1 1 calc R U . . .
C29 C 0.6988(2) 0.3332(3) 0.5547(3) 0.0765(14) Uani 1 1 d . . . . .
H29A H 0.6776 0.3245 0.6019 0.115 Uiso 1 1 calc R U . . .
H29B H 0.6734 0.3189 0.5124 0.115 Uiso 1 1 calc R U . . .
H29C H 0.7106 0.3910 0.5508 0.115 Uiso 1 1 calc R U . . .
C30 C 0.78958(19) 0.3060(2) 0.6134(3) 0.0624(11) Uani 1 1 d . . . . .
H30A H 0.7715 0.2935 0.6619 0.094 Uiso 1 1 calc R U . . .
H30B H 0.7969 0.3654 0.6099 0.094 Uiso 1 1 calc R U . . .
H30C H 0.8267 0.2762 0.6090 0.094 Uiso 1 1 calc R U . . .
C31 C 0.73297(19) 0.1949(3) 0.5610(2) 0.0573(10) Uani 1 1 d . . . . .
H31A H 0.7039 0.1823 0.5214 0.069 Uiso 1 1 calc R U . . .
H31B H 0.7134 0.1877 0.6101 0.069 Uiso 1 1 calc R U . . .
C32 C 0.7819(2) 0.1344(2) 0.5556(2) 0.0566(10) Uani 1 1 d . . . . .
H32A H 0.8094 0.1427 0.5979 0.068 Uiso 1 1 calc R U . . .
H32B H 0.7661 0.0778 0.5591 0.068 Uiso 1 1 calc R U . . .
C33 C 0.8516(2) 0.0777(2) 0.4730(2) 0.0593(11) Uani 1 1 d . . . . .
H33A H 0.8293 0.0264 0.4640 0.071 Uiso 1 1 calc R U . . .
H33B H 0.8771 0.0691 0.5173 0.071 Uiso 1 1 calc R U . . .
C34 C 0.88835(19) 0.0974(3) 0.4057(3) 0.0603(11) Uani 1 1 d . . . . .
H34A H 0.9131 0.1457 0.4176 0.072 Uiso 1 1 calc R U . . .
H34B H 0.9148 0.0504 0.3959 0.072 Uiso 1 1 calc R U . . .
C35 C 0.82557(19) 0.0417(3) 0.3119(2) 0.0588(10) Uani 1 1 d . . . . .
H35A H 0.8051 0.0544 0.2649 0.088 Uiso 1 1 calc R U . . .
H35B H 0.7972 0.0235 0.3496 0.088 Uiso 1 1 calc R U . . .
H35C H 0.8542 -0.0022 0.3031 0.088 Uiso 1 1 calc R U . . .
C36 C 0.8942(3) 0.1446(3) 0.2793(3) 0.0824(16) Uani 1 1 d . . . . .
H36A H 0.9157 0.1929 0.2973 0.124 Uiso 1 1 calc R U . . .
H36B H 0.8708 0.1598 0.2352 0.124 Uiso 1 1 calc R U . . .
H36C H 0.9220 0.1013 0.2655 0.124 Uiso 1 1 calc R U . . .
C37 C 0.8963(2) 0.3469(3) 0.4326(3) 0.0713(12) Uani 1 1 d . . . . .
H37A H 0.9140 0.2964 0.4129 0.107 Uiso 1 1 calc R U . . .
H37B H 0.8796 0.3360 0.4822 0.107 Uiso 1 1 calc R U . . .
H37C H 0.9262 0.3898 0.4367 0.107 Uiso 1 1 calc R U . . .
C38 C 0.8229(2) 0.4475(3) 0.4134(3) 0.0672(12) Uani 1 1 d . . . . .
H38A H 0.8066 0.4345 0.4628 0.101 Uiso 1 1 calc R U . . .
H38B H 0.7915 0.4661 0.3800 0.101 Uiso 1 1 calc R U . . .
H38C H 0.8523 0.4911 0.4185 0.101 Uiso 1 1 calc R U . . .
C39 C 0.87438(18) 0.3901(2) 0.3074(2) 0.0557(10) Uani 1 1 d . . . . .
H39A H 0.8997 0.3433 0.2929 0.067 Uiso 1 1 calc R U . . .
H39B H 0.8992 0.4400 0.3098 0.067 Uiso 1 1 calc R U . . .
C40 C 0.8284(2) 0.4022(2) 0.2480(2) 0.0567(10) Uani 1 1 d . . . . .
H40A H 0.8027 0.4489 0.2617 0.068 Uiso 1 1 calc R U . . .
H40B H 0.8472 0.4149 0.1994 0.068 Uiso 1 1 calc R U . . .
C41 C 0.7579(2) 0.3328(3) 0.1773(2) 0.0624(12) Uani 1 1 d . . . . .
H41A H 0.7821 0.3309 0.1313 0.075 Uiso 1 1 calc R U . . .
H41B H 0.7357 0.3851 0.1773 0.075 Uiso 1 1 calc R U . . .
C42 C 0.7162(2) 0.2615(3) 0.1779(2) 0.0556(10) Uani 1 1 d . . . . .
H42A H 0.6903 0.2669 0.2221 0.067 Uiso 1 1 calc R U . . .
H42B H 0.6912 0.2648 0.1325 0.067 Uiso 1 1 calc R U . . .
C43 C 0.7800(2) 0.1669(3) 0.1146(3) 0.0741(14) Uani 1 1 d . . . . .
H43A H 0.7563 0.1718 0.0689 0.111 Uiso 1 1 calc R U . . .
H43B H 0.7967 0.1114 0.1176 0.111 Uiso 1 1 calc R U . . .
H43C H 0.8117 0.2076 0.1134 0.111 Uiso 1 1 calc R U . . .
C44 C 0.6974(2) 0.1191(3) 0.1842(3) 0.0728(13) Uani 1 1 d . . . . .
H44A H 0.6719 0.1309 0.2271 0.109 Uiso 1 1 calc R U . . .
H44B H 0.7152 0.0647 0.1906 0.109 Uiso 1 1 calc R U . . .
H44C H 0.6742 0.1199 0.1379 0.109 Uiso 1 1 calc R U . . .
C20A C 0.9947(5) 0.7056(7) 0.3187(7) 0.066(3) Uani 0.5 1 d D U P A 2
H20C H 0.9682 0.6954 0.2757 0.080 Uiso 0.5 1 calc R U P A 2
H20D H 0.9724 0.6945 0.3652 0.080 Uiso 0.5 1 calc R U P A 2
O2A O 1.0732(7) 0.6572(7) 0.2442(7) 0.053(2) Uani 0.5 1 d D U P A 2
N5A N 1.0119(6) 0.7926(7) 0.3182(10) 0.059(3) Uani 0.5 1 d D U P A 2
C18A C 1.1143(7) 0.5926(9) 0.2305(9) 0.067(3) Uani 0.5 1 d D U P A 2
H18C H 1.0933 0.5417 0.2159 0.080 Uiso 0.5 1 calc R U P A 2
H18D H 1.1369 0.5811 0.2768 0.080 Uiso 0.5 1 calc R U P A 2
C21A C 0.9586(6) 0.8417(8) 0.3217(8) 0.077(3) Uani 0.5 1 d D U P A 2
H21D H 0.9377 0.8292 0.3684 0.115 Uiso 0.5 1 calc R U P A 2
H21E H 0.9335 0.8284 0.2787 0.115 Uiso 0.5 1 calc R U P A 2
H21F H 0.9687 0.9003 0.3206 0.115 Uiso 0.5 1 calc R U P A 2
C15A C 1.1524(6) 0.6658(14) 0.0395(8) 0.069(4) Uani 0.5 1 d D U P A 2
H15D H 1.1725 0.7161 0.0557 0.103 Uiso 0.5 1 calc R U P A 2
H15E H 1.1259 0.6788 -0.0022 0.103 Uiso 0.5 1 calc R U P A 2
H15F H 1.1814 0.6253 0.0229 0.103 Uiso 0.5 1 calc R U P A 2
C19A C 1.0456(6) 0.6457(8) 0.3143(8) 0.075(3) Uani 0.5 1 d D U P A 2
H19C H 1.0736 0.6563 0.3556 0.090 Uiso 0.5 1 calc R U P A 2
H19D H 1.0313 0.5884 0.3188 0.090 Uiso 0.5 1 calc R U P A 2
C22A C 1.0467(10) 0.8132(16) 0.3844(11) 0.078(5) Uani 0.5 1 d D U P A 2
H22D H 1.0552 0.8724 0.3845 0.117 Uiso 0.5 1 calc R U P A 2
H22E H 1.0835 0.7823 0.3833 0.117 Uiso 0.5 1 calc R U P A 2
H22F H 1.0248 0.7988 0.4297 0.117 Uiso 0.5 1 calc R U P A 2
C17A C 1.1556(5) 0.6184(16) 0.1681(6) 0.070(3) Uani 0.5 1 d D U P A 2
H17C H 1.1766 0.6696 0.1817 0.083 Uiso 0.5 1 calc R U P A 2
H17D H 1.1847 0.5746 0.1580 0.083 Uiso 0.5 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O2 2.701(15) . ?
K1 N1 2.785(3) . ?
K1 O1 2.786(2) . ?
K1 O2A 2.805(12) . ?
K1 N4 2.921(3) . ?
K1 N3 3.017(3) . ?
K1 N2 3.400(3) . ?
K1 N5A 3.446(18) . ?
K1 C9 3.501(4) . ?
K1 C17 3.529(14) . ?
K1 Si1 3.7614(12) . ?
K1 Si2 3.8444(12) . ?
K2 N6 2.794(3) . ?
K2 O3 2.814(2) . ?
K2 O4 2.824(2) . ?
K2 N9 2.960(3) . ?
K2 N8 2.975(3) . ?
K2 N7 3.337(3) . ?
K2 C31 3.533(4) . ?
K2 Si4 3.8015(12) . ?
K2 Si3 3.8464(12) . ?
Si1 N1 1.661(3) . ?
Si1 C2 1.891(4) . ?
Si1 C1 1.891(3) . ?
Si1 C3 1.899(4) . ?
Si2 N1 1.666(2) . ?
Si2 C4 1.876(4) . ?
Si2 C6 1.886(4) . ?
Si2 C5 1.906(4) . ?
Si3 N6 1.669(3) . ?
Si3 C25 1.884(4) . ?
Si3 C23 1.895(4) . ?
Si3 C24 1.902(4) . ?
Si4 N6 1.664(3) . ?
Si4 C28 1.885(4) . ?
Si4 C27 1.890(4) . ?
Si4 C26 1.905(4) . ?
O1 C11 1.414(4) . ?
O1 C10 1.422(4) . ?
O2 C18 1.413(8) . ?
O2 C19 1.417(8) . ?
O3 C32 1.413(4) . ?
O3 C33 1.423(5) . ?
O4 C40 1.416(4) . ?
O4 C41 1.418(5) . ?
N2 C7 1.455(5) . ?
N2 C9 1.456(5) . ?
N2 C8 1.463(5) . ?
N3 C12 1.460(5) . ?
N3 C13 1.461(5) . ?
N3 C14 1.470(5) . ?
N4 C17A 1.454(9) . ?
N4 C16 1.460(5) . ?
N4 C15 1.466(8) . ?
N4 C15A 1.484(8) . ?
N4 C17 1.491(8) . ?
N5 C20 1.456(8) . ?
N5 C22 1.458(9) . ?
N5 C21 1.465(8) . ?
N7 C30 1.445(5) . ?
N7 C29 1.455(5) . ?
N7 C31 1.464(5) . ?
N8 C34 1.438(5) . ?
N8 C35 1.449(5) . ?
N8 C36 1.463(5) . ?
N9 C37 1.451(6) . ?
N9 C38 1.457(5) . ?
N9 C39 1.463(5) . ?
N10 C42 1.440(5) . ?
N10 C43 1.454(5) . ?
N10 C44 1.464(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
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 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.502(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.494(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
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 . ?
C17 C18 1.527(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.532(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
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 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.493(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.499(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.504(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.501(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C20A N5A 1.467(9) . ?
C20A C19A 1.520(8) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
O2A C19A 1.413(8) . ?
O2A C18A 1.430(8) . ?
N5A C21A 1.456(8) . ?
N5A C22A 1.461(9) . ?
C18A C17A 1.518(9) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?

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
O2 K1 N1 104.0(3) . . ?
O2 K1 O1 143.9(3) . . ?
N1 K1 O1 111.69(8) . . ?
N1 K1 O2A 108.6(3) . . ?
O1 K1 O2A 139.6(3) . . ?
O2 K1 N4 66.7(2) . . ?
N1 K1 N4 130.00(8) . . ?
O1 K1 N4 93.08(9) . . ?
O2A K1 N4 57.4(2) . . ?
O2 K1 N3 91.0(4) . . ?
N1 K1 N3 138.14(8) . . ?
O1 K1 N3 58.74(8) . . ?
O2A K1 N3 92.4(3) . . ?
N4 K1 N3 91.86(9) . . ?
O2 K1 N2 137.2(2) . . ?
N1 K1 N2 83.35(8) . . ?
O1 K1 N2 55.16(7) . . ?
O2A K1 N2 128.6(2) . . ?
N4 K1 N2 76.31(9) . . ?
N3 K1 N2 111.59(8) . . ?
N1 K1 N5A 84.6(2) . . ?
O1 K1 N5A 132.0(2) . . ?
O2A K1 N5A 54.6(3) . . ?
N4 K1 N5A 110.6(2) . . ?
N3 K1 N5A 78.7(2) . . ?
N2 K1 N5A 167.9(2) . . ?
O2 K1 C9 161.3(3) . . ?
N1 K1 C9 76.16(9) . . ?
O1 K1 C9 43.00(8) . . ?
O2A K1 C9 152.9(2) . . ?
N4 K1 C9 98.45(10) . . ?
N3 K1 C9 101.28(9) . . ?
N2 K1 C9 24.30(8) . . ?
N5A K1 C9 151.0(2) . . ?
O2 K1 C17 43.5(2) . . ?
N1 K1 C17 131.8(3) . . ?
O1 K1 C17 109.4(2) . . ?
N4 K1 C17 24.48(19) . . ?
N3 K1 C17 85.3(3) . . ?
N2 K1 C17 100.6(2) . . ?
C9 K1 C17 122.86(19) . . ?
O2 K1 Si1 117.5(3) . . ?
N1 K1 Si1 23.96(5) . . ?
O1 K1 Si1 94.62(6) . . ?
O2A K1 Si1 124.7(3) . . ?
N4 K1 Si1 151.87(7) . . ?
N3 K1 Si1 115.19(7) . . ?
N2 K1 Si1 86.08(6) . . ?
N5A K1 Si1 83.6(2) . . ?
C9 K1 Si1 69.98(7) . . ?
C17 K1 Si1 154.6(3) . . ?
O2 K1 Si2 88.0(4) . . ?
N1 K1 Si2 22.65(5) . . ?
O1 K1 Si2 127.70(6) . . ?
O2A K1 Si2 90.4(3) . . ?
N4 K1 Si2 109.00(7) . . ?
N3 K1 Si2 156.70(7) . . ?
N2 K1 Si2 84.17(6) . . ?
N5A K1 Si2 84.1(2) . . ?
C9 K1 Si2 86.20(7) . . ?
C17 K1 Si2 109.3(3) . . ?
Si1 K1 Si2 46.55(2) . . ?
N6 K2 O3 111.44(8) . . ?
N6 K2 O4 106.42(9) . . ?
O3 K2 O4 141.91(8) . . ?
N6 K2 N9 132.63(8) . . ?
O3 K2 N9 95.50(9) . . ?
O4 K2 N9 60.13(9) . . ?
N6 K2 N8 134.58(9) . . ?
O3 K2 N8 59.22(8) . . ?
O4 K2 N8 90.93(9) . . ?
N9 K2 N8 92.54(9) . . ?
N6 K2 N7 83.46(9) . . ?
O3 K2 N7 55.33(8) . . ?
O4 K2 N7 135.52(8) . . ?
N9 K2 N7 81.01(9) . . ?
N8 K2 N7 113.00(9) . . ?
N6 K2 C31 76.78(10) . . ?
O3 K2 C31 42.38(9) . . ?
O4 K2 C31 159.91(9) . . ?
N9 K2 C31 102.71(10) . . ?
N8 K2 C31 100.80(10) . . ?
N7 K2 C31 24.40(9) . . ?
N6 K2 Si4 23.44(5) . . ?
O3 K2 Si4 127.73(6) . . ?
O4 K2 Si4 89.67(6) . . ?
N9 K2 Si4 110.08(7) . . ?
N8 K2 Si4 154.07(7) . . ?
N7 K2 Si4 83.86(6) . . ?
C31 K2 Si4 86.82(8) . . ?
N6 K2 Si3 22.79(5) . . ?
O3 K2 Si3 93.99(6) . . ?
O4 K2 Si3 121.10(6) . . ?
N9 K2 Si3 153.61(7) . . ?
N8 K2 Si3 113.42(7) . . ?
N7 K2 Si3 84.30(6) . . ?
C31 K2 Si3 69.02(7) . . ?
Si4 K2 Si3 46.24(2) . . ?
N1 Si1 C2 115.78(17) . . ?
N1 Si1 C1 110.41(15) . . ?
C2 Si1 C1 104.47(18) . . ?
N1 Si1 C3 115.32(16) . . ?
C2 Si1 C3 103.66(19) . . ?
C1 Si1 C3 106.20(17) . . ?
N1 Si1 K1 42.92(9) . . ?
C2 Si1 K1 121.38(14) . . ?
C1 Si1 K1 67.99(12) . . ?
C3 Si1 K1 134.81(13) . . ?
N1 Si2 C4 115.55(18) . . ?
N1 Si2 C6 111.05(15) . . ?
C4 Si2 C6 105.14(19) . . ?
N1 Si2 C5 114.68(15) . . ?
C4 Si2 C5 104.21(19) . . ?
C6 Si2 C5 105.23(18) . . ?
N1 Si2 K1 40.09(9) . . ?
C4 Si2 K1 134.76(14) . . ?
C6 Si2 K1 71.57(12) . . ?
C5 Si2 K1 120.43(14) . . ?
N6 Si3 C25 115.51(17) . . ?
N6 Si3 C23 111.69(16) . . ?
C25 Si3 C23 105.25(17) . . ?
N6 Si3 C24 115.16(16) . . ?
C25 Si3 C24 103.48(18) . . ?
C23 Si3 C24 104.60(18) . . ?
N6 Si3 K2 40.44(10) . . ?
C25 Si3 K2 133.25(13) . . ?
C23 Si3 K2 71.55(12) . . ?
C24 Si3 K2 122.75(13) . . ?
N6 Si4 C28 110.94(16) . . ?
N6 Si4 C27 114.78(17) . . ?
C28 Si4 C27 104.97(17) . . ?
N6 Si4 C26 116.07(17) . . ?
C28 Si4 C26 104.89(19) . . ?
C27 Si4 C26 104.1(2) . . ?
N6 Si4 K2 41.93(10) . . ?
C28 Si4 K2 69.20(12) . . ?
C27 Si4 K2 123.30(15) . . ?
C26 Si4 K2 132.38(14) . . ?
C11 O1 C10 111.2(3) . . ?
C11 O1 K1 124.18(19) . . ?
C10 O1 K1 119.3(2) . . ?
C18 O2 C19 112.1(9) . . ?
C18 O2 K1 116.7(8) . . ?
C19 O2 K1 121.7(8) . . ?
C32 O3 C33 112.4(3) . . ?
C32 O3 K2 120.1(2) . . ?
C33 O3 K2 122.4(2) . . ?
C40 O4 C41 110.7(3) . . ?
C40 O4 K2 120.2(2) . . ?
C41 O4 K2 122.0(2) . . ?
Si1 N1 Si2 129.28(17) . . ?
Si1 N1 K1 113.12(12) . . ?
Si2 N1 K1 117.26(13) . . ?
C7 N2 C9 109.2(3) . . ?
C7 N2 C8 109.9(3) . . ?
C9 N2 C8 111.1(3) . . ?
C7 N2 K1 102.1(2) . . ?
C9 N2 K1 81.72(19) . . ?
C8 N2 K1 138.1(2) . . ?
C12 N3 C13 111.2(3) . . ?
C12 N3 C14 109.0(4) . . ?
C13 N3 C14 108.9(3) . . ?
C12 N3 K1 109.2(2) . . ?
C13 N3 K1 105.7(3) . . ?
C14 N3 K1 112.8(3) . . ?
C17A N4 C16 112.4(11) . . ?
C16 N4 C15 114.2(9) . . ?
C17A N4 C15A 110.8(8) . . ?
C16 N4 C15A 104.3(9) . . ?
C16 N4 C17 108.6(9) . . ?
C15 N4 C17 108.0(8) . . ?
C17A N4 K1 112.7(9) . . ?
C16 N4 K1 112.7(3) . . ?
C15 N4 K1 111.3(9) . . ?
C15A N4 K1 103.2(9) . . ?
C17 N4 K1 101.3(6) . . ?
C20 N5 C22 113.3(11) . . ?
C20 N5 C21 107.5(9) . . ?
C22 N5 C21 110.6(15) . . ?
Si4 N6 Si3 128.61(17) . . ?
Si4 N6 K2 114.62(13) . . ?
Si3 N6 K2 116.76(13) . . ?
C30 N7 C29 109.0(3) . . ?
C30 N7 C31 111.7(3) . . ?
C29 N7 C31 109.2(4) . . ?
C30 N7 K2 136.2(3) . . ?
C29 N7 K2 101.9(2) . . ?
C31 N7 K2 85.3(2) . . ?
C34 N8 C35 111.1(3) . . ?
C34 N8 C36 110.6(4) . . ?
C35 N8 C36 108.7(3) . . ?
C34 N8 K2 109.8(2) . . ?
C35 N8 K2 106.7(2) . . ?
C36 N8 K2 109.9(3) . . ?
C37 N9 C38 108.8(3) . . ?
C37 N9 C39 110.1(4) . . ?
C38 N9 C39 111.4(3) . . ?
C37 N9 K2 107.4(3) . . ?
C38 N9 K2 110.1(2) . . ?
C39 N9 K2 108.8(2) . . ?
C42 N10 C43 112.2(3) . . ?
C42 N10 C44 108.5(4) . . ?
C43 N10 C44 110.0(3) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 115.4(3) . . ?
N2 C9 K1 73.98(18) . . ?
C10 C9 K1 85.4(2) . . ?
N2 C9 H9A 108.4 . . ?
C10 C9 H9A 108.4 . . ?
K1 C9 H9A 56.2 . . ?
N2 C9 H9B 108.4 . . ?
C10 C9 H9B 108.4 . . ?
K1 C9 H9B 162.2 . . ?
H9A C9 H9B 107.5 . . ?
O1 C10 C9 110.2(3) . . ?
O1 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
O1 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
O1 C11 C12 109.3(3) . . ?
O1 C11 H11A 109.8 . . ?
C12 C11 H11A 109.8 . . ?
O1 C11 H11B 109.8 . . ?
C12 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
N3 C12 C11 113.7(3) . . ?
N3 C12 H12A 108.8 . . ?
C11 C12 H12A 108.8 . . ?
N3 C12 H12B 108.8 . . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C17 C18 120.9(10) . . ?
N4 C17 K1 54.3(5) . . ?
C18 C17 K1 78.9(7) . . ?
N4 C17 H17A 107.1 . . ?
C18 C17 H17A 107.1 . . ?
K1 C17 H17A 90.5 . . ?
N4 C17 H17B 107.1 . . ?
C18 C17 H17B 107.1 . . ?
K1 C17 H17B 158.5 . . ?
H17A C17 H17B 106.8 . . ?
O2 C18 C17 111.6(10) . . ?
O2 C18 H18A 109.3 . . ?
C17 C18 H18A 109.3 . . ?
O2 C18 H18B 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
O2 C19 C20 110.9(8) . . ?
O2 C19 H19A 109.5 . . ?
C20 C19 H19A 109.5 . . ?
O2 C19 H19B 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.0 . . ?
N5 C20 C19 111.8(9) . . ?
N5 C20 H20A 109.2 . . ?
C19 C20 H20A 109.2 . . ?
N5 C20 H20B 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
N5 C21 H21A 109.5 . . ?
N5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C22 H22A 109.5 . . ?
N5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si3 C23 H23A 109.5 . . ?
Si3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si3 C24 H24A 109.5 . . ?
Si3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si3 C25 H25A 109.5 . . ?
Si3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si4 C26 H26A 109.5 . . ?
Si4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si4 C27 H27A 109.5 . . ?
Si4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si4 C28 H28A 109.5 . . ?
Si4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N7 C29 H29A 109.5 . . ?
N7 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N7 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N7 C30 H30A 109.5 . . ?
N7 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N7 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N7 C31 C32 114.7(3) . . ?
N7 C31 K2 70.27(19) . . ?
C32 C31 K2 85.6(2) . . ?
N7 C31 H31A 108.6 . . ?
C32 C31 H31A 108.6 . . ?
K2 C31 H31A 59.5 . . ?
N7 C31 H31B 108.6 . . ?
C32 C31 H31B 108.6 . . ?
K2 C31 H31B 164.0 . . ?
H31A C31 H31B 107.6 . . ?
O3 C32 C31 110.7(3) . . ?
O3 C32 H32A 109.5 . . ?
C31 C32 H32A 109.5 . . ?
O3 C32 H32B 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
O3 C33 C34 109.5(3) . . ?
O3 C33 H33A 109.8 . . ?
C34 C33 H33A 109.8 . . ?
O3 C33 H33B 109.8 . . ?
C34 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
N8 C34 C33 114.5(4) . . ?
N8 C34 H34A 108.6 . . ?
C33 C34 H34A 108.6 . . ?
N8 C34 H34B 108.6 . . ?
C33 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
N8 C35 H35A 109.5 . . ?
N8 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N8 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N8 C36 H36A 109.5 . . ?
N8 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N8 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N9 C37 H37A 109.5 . . ?
N9 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N9 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N9 C38 H38A 109.5 . . ?
N9 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N9 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N9 C39 C40 113.6(3) . . ?
N9 C39 H39A 108.9 . . ?
C40 C39 H39A 108.9 . . ?
N9 C39 H39B 108.9 . . ?
C40 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
O4 C40 C39 109.2(3) . . ?
O4 C40 H40A 109.8 . . ?
C39 C40 H40A 109.8 . . ?
O4 C40 H40B 109.8 . . ?
C39 C40 H40B 109.8 . . ?
H40A C40 H40B 108.3 . . ?
O4 C41 C42 109.8(3) . . ?
O4 C41 H41A 109.7 . . ?
C42 C41 H41A 109.7 . . ?
O4 C41 H41B 109.7 . . ?
C42 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
N10 C42 C41 114.9(4) . . ?
N10 C42 H42A 108.5 . . ?
C41 C42 H42A 108.5 . . ?
N10 C42 H42B 108.5 . . ?
C41 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
N10 C43 H43A 109.5 . . ?
N10 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N10 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N10 C44 H44A 109.5 . . ?
N10 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N10 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N5A C20A C19A 114.3(10) . . ?
N5A C20A H20C 108.7 . . ?
C19A C20A H20C 108.7 . . ?
N5A C20A H20D 108.7 . . ?
C19A C20A H20D 108.7 . . ?
H20C C20A H20D 107.6 . . ?
C19A O2A C18A 110.3(9) . . ?
C19A O2A K1 124.3(8) . . ?
C18A O2A K1 122.4(7) . . ?
C21A N5A C22A 107.1(16) . . ?
C21A N5A C20A 107.6(10) . . ?
C22A N5A C20A 111.2(13) . . ?
C21A N5A K1 103.3(9) . . ?
C22A N5A K1 140.1(12) . . ?
C20A N5A K1 82.7(8) . . ?
O2A C18A C17A 109.3(10) . . ?
O2A C18A H18C 109.8 . . ?
C17A C18A H18C 109.8 . . ?
O2A C18A H18D 109.8 . . ?
C17A C18A H18D 109.8 . . ?
H18C C18A H18D 108.3 . . ?
N5A C21A H21D 109.5 . . ?
N5A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
N5A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
N4 C15A H15D 109.5 . . ?
N4 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
N4 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
O2A C19A C20A 107.7(10) . . ?
O2A C19A H19C 110.2 . . ?
C20A C19A H19C 110.2 . . ?
O2A C19A H19D 110.2 . . ?
C20A C19A H19D 110.2 . . ?
H19C C19A H19D 108.5 . . ?
N5A C22A H22D 109.5 . . ?
N5A C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
N5A C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
N4 C17A C18A 105.2(10) . . ?
N4 C17A H17C 110.7 . . ?
C18A C17A H17C 110.7 . . ?
N4 C17A H17D 110.7 . . ?
C18A C17A H17D 110.7 . . ?
H17C C17A H17D 108.8 . . ?

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
C2 Si1 N1 Si2 -77.8(3) . . . . ?
C1 Si1 N1 Si2 163.8(2) . . . . ?
C3 Si1 N1 Si2 43.5(3) . . . . ?
K1 Si1 N1 Si2 173.0(3) . . . . ?
C2 Si1 N1 K1 109.26(19) . . . . ?
C1 Si1 N1 K1 -9.1(2) . . . . ?
C3 Si1 N1 K1 -129.50(16) . . . . ?
C4 Si2 N1 Si1 57.2(3) . . . . ?
C6 Si2 N1 Si1 176.8(2) . . . . ?
C5 Si2 N1 Si1 -64.1(3) . . . . ?
K1 Si2 N1 Si1 -172.7(3) . . . . ?
C4 Si2 N1 K1 -130.10(18) . . . . ?
C6 Si2 N1 K1 -10.5(2) . . . . ?
C5 Si2 N1 K1 108.63(19) . . . . ?
C28 Si4 N6 Si3 174.8(2) . . . . ?
C27 Si4 N6 Si3 -66.4(3) . . . . ?
C26 Si4 N6 Si3 55.2(3) . . . . ?
K2 Si4 N6 Si3 -179.5(3) . . . . ?
C28 Si4 N6 K2 -5.8(2) . . . . ?
C27 Si4 N6 K2 113.01(19) . . . . ?
C26 Si4 N6 K2 -125.33(19) . . . . ?
C25 Si3 N6 Si4 51.8(3) . . . . ?
C23 Si3 N6 Si4 172.1(2) . . . . ?
C24 Si3 N6 Si4 -68.8(3) . . . . ?
K2 Si3 N6 Si4 179.5(3) . . . . ?
C25 Si3 N6 K2 -127.62(17) . . . . ?
C23 Si3 N6 K2 -7.4(2) . . . . ?
C24 Si3 N6 K2 111.74(19) . . . . ?
C7 N2 C9 C10 176.7(3) . . . . ?
C8 N2 C9 C10 -61.9(4) . . . . ?
K1 N2 C9 C10 76.7(3) . . . . ?
C7 N2 C9 K1 100.0(3) . . . . ?
C8 N2 C9 K1 -138.6(3) . . . . ?
C11 O1 C10 C9 -172.4(3) . . . . ?
K1 O1 C10 C9 -17.1(4) . . . . ?
N2 C9 C10 O1 -58.0(4) . . . . ?
K1 C9 C10 O1 11.8(3) . . . . ?
C10 O1 C11 C12 -170.0(3) . . . . ?
K1 O1 C11 C12 36.2(4) . . . . ?
C13 N3 C12 C11 -67.3(4) . . . . ?
C14 N3 C12 C11 172.6(3) . . . . ?
K1 N3 C12 C11 49.0(3) . . . . ?
O1 C11 C12 N3 -57.4(4) . . . . ?
C17A N4 C17 C18 180(7) . . . . ?
C16 N4 C17 C18 -73.8(15) . . . . ?
C15 N4 C17 C18 162.0(15) . . . . ?
C15A N4 C17 C18 161.1(15) . . . . ?
K1 N4 C17 C18 45.0(15) . . . . ?
C17A N4 C17 K1 135(6) . . . . ?
C16 N4 C17 K1 -118.8(4) . . . . ?
C15 N4 C17 K1 117.0(11) . . . . ?
C15A N4 C17 K1 116.1(14) . . . . ?
C19 O2 C18 C17 -177.1(13) . . . . ?
K1 O2 C18 C17 35.9(16) . . . . ?
N4 C17 C18 O2 -60(2) . . . . ?
K1 C17 C18 O2 -24.1(12) . . . . ?
C18 O2 C19 C20 -171.8(13) . . . . ?
K1 O2 C19 C20 -26.7(15) . . . . ?
C22 N5 C20 C19 -51.9(18) . . . . ?
C21 N5 C20 C19 -174.5(12) . . . . ?
O2 C19 C20 N5 -53.0(16) . . . . ?
C30 N7 C31 C32 -63.1(4) . . . . ?
C29 N7 C31 C32 176.2(3) . . . . ?
K2 N7 C31 C32 75.3(3) . . . . ?
C30 N7 C31 K2 -138.3(3) . . . . ?
C29 N7 C31 K2 101.0(3) . . . . ?
C33 O3 C32 C31 -168.7(3) . . . . ?
K2 O3 C32 C31 -13.1(4) . . . . ?
N7 C31 C32 O3 -56.9(4) . . . . ?
K2 C31 C32 O3 9.0(3) . . . . ?
C32 O3 C33 C34 -171.8(3) . . . . ?
K2 O3 C33 C34 33.4(4) . . . . ?
C35 N8 C34 C33 -67.4(4) . . . . ?
C36 N8 C34 C33 171.8(3) . . . . ?
K2 N8 C34 C33 50.4(4) . . . . ?
O3 C33 C34 N8 -56.9(4) . . . . ?
C37 N9 C39 C40 168.5(3) . . . . ?
C38 N9 C39 C40 -70.7(4) . . . . ?
K2 N9 C39 C40 50.9(4) . . . . ?
C41 O4 C40 C39 -169.6(3) . . . . ?
K2 O4 C40 C39 39.3(4) . . . . ?
N9 C39 C40 O4 -61.8(4) . . . . ?
C40 O4 C41 C42 -171.3(3) . . . . ?
K2 O4 C41 C42 -20.7(4) . . . . ?
C43 N10 C42 C41 -61.2(4) . . . . ?
C44 N10 C42 C41 177.1(3) . . . . ?
O4 C41 C42 N10 -57.9(4) . . . . ?
C19A C20A N5A C21A 179.4(12) . . . . ?
C19A C20A N5A C22A -63.7(18) . . . . ?
C19A C20A N5A K1 77.6(10) . . . . ?
C19A O2A C18A C17A -163.4(15) . . . . ?
K1 O2A C18A C17A 35.4(17) . . . . ?
C18A O2A C19A C20A -169.1(13) . . . . ?
K1 O2A C19A C20A -8.4(17) . . . . ?
N5A C20A C19A O2A -64.2(16) . . . . ?
C16 N4 C17A C18A -69.8(15) . . . . ?
C15 N4 C17A C18A 173.0(16) . . . . ?
C15A N4 C17A C18A 174.0(14) . . . . ?
C17 N4 C17A C18A 10(5) . . . . ?
K1 N4 C17A C18A 58.9(16) . . . . ?
O2A C18A C17A N4 -60.9(19) . . . . ?

_refine_diff_density_max         0.431
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.049

_shelxl_version_number           2013-4

_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_srgr1001_anto
_database_code_depnum_ccdc_archive 'CCDC 1537850'
_audit_update_record             
;
2017-03-14 deposited with the CCDC.
2017-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H68 K2 N6 Si4'
_chemical_formula_sum            'C24 H68 K2 N6 Si4'
_chemical_formula_weight         631.40

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'
K K 0.2009 0.2494 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   25.0098(6)
_cell_length_b                   41.6744(9)
_cell_length_c                   11.7634(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.606(2)
_cell_angle_gamma                90
_cell_volume                     12255.8(5)
_cell_formula_units_Z            12
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    28658
_cell_measurement_theta_min      3.0856
_cell_measurement_theta_max      28.4005

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.027
_exptl_crystal_F_000             4176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.370
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.81181
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68311
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.092
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             26683
_reflns_number_gt                16447
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;

_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0560P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26683
_refine_ls_number_parameters     1121
_refine_ls_number_restraints     439
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1135
_refine_ls_wR_factor_gt          0.1053
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_restrained_S_all      0.950
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
K1 K 0.86464(2) 0.59774(2) 0.50768(4) 0.02378(11) Uani 1 1 d . . . . .
K2 K 0.94919(2) 0.65427(2) 0.35940(4) 0.02720(12) Uani 1 1 d . . . . .
K3 K 0.52398(2) 0.59781(2) 0.17682(4) 0.02683(12) Uani 1 1 d . . . . .
K4 K 0.60621(2) 0.65221(2) 0.01934(4) 0.02717(12) Uani 1 1 d . . . . .
K5 K 0.19246(2) 0.59144(2) 0.82547(4) 0.02357(11) Uani 1 1 d . . . . .
K6 K 0.27422(2) 0.65023(2) 0.67396(4) 0.02666(12) Uani 1 1 d . . . . .
Si1 Si 0.99325(3) 0.57267(2) 0.35528(5) 0.03284(17) Uani 1 1 d D U . . .
Si2 Si 0.88654(3) 0.57399(2) 0.23253(5) 0.03227(17) Uani 1 1 d . U . . .
N1 N 0.93392(6) 0.58875(4) 0.32018(13) 0.0240(4) Uani 1 1 d . U . . .
N2 N 0.87884(6) 0.66436(4) 0.54079(14) 0.0245(4) Uani 1 1 d D U . . .
Si3 Si 0.90784(3) 0.66416(2) 0.67027(5) 0.02800(15) Uani 1 1 d . U . . .
N6 N 0.85318(7) 0.54776(4) 0.67516(14) 0.0271(4) Uani 1 1 d . . . . .
C4 C 0.85293(10) 0.53727(6) 0.29138(19) 0.0474(7) Uani 1 1 d . U . . .
H4A H 0.8792 0.5199 0.3003 0.071 Uiso 1 1 calc R U . . .
H4B H 0.8240 0.5304 0.2389 0.071 Uiso 1 1 calc R U . . .
H4C H 0.8381 0.5424 0.3655 0.071 Uiso 1 1 calc R U . . .
N5 N 0.75710(7) 0.57737(5) 0.54749(15) 0.0312(5) Uani 1 1 d . . . . .
N7 N 0.58917(6) 0.58636(4) -0.01201(13) 0.0236(4) Uani 1 1 d D U . . .
C7 C 0.86254(10) 0.65022(6) 0.78630(19) 0.0487(7) Uani 1 1 d . U . . .
H7A H 0.8346 0.6663 0.7976 0.073 Uiso 1 1 calc R U . . .
H7B H 0.8835 0.6474 0.8572 0.073 Uiso 1 1 calc R U . . .
H7C H 0.8460 0.6297 0.7643 0.073 Uiso 1 1 calc R U . . .
C6 C 0.90639(11) 0.56194(7) 0.08550(19) 0.0628(9) Uani 1 1 d . U . . .
H6A H 0.9222 0.5804 0.0472 0.094 Uiso 1 1 calc R U . . .
H6B H 0.8747 0.5547 0.0419 0.094 Uiso 1 1 calc R U . . .
H6C H 0.9326 0.5445 0.0908 0.094 Uiso 1 1 calc R U . . .
C5 C 0.83104(9) 0.60361(6) 0.2073(2) 0.0556(8) Uani 1 1 d . U . . .
H5A H 0.8154 0.6093 0.2801 0.083 Uiso 1 1 calc R U . . .
H5B H 0.8035 0.5941 0.1570 0.083 Uiso 1 1 calc R U . . .
H5C H 0.8453 0.6230 0.1718 0.083 Uiso 1 1 calc R U . . .
C8 C 0.96603(9) 0.63547(6) 0.6771(2) 0.0541(8) Uani 1 1 d . U . . .
H8A H 0.9535 0.6138 0.6585 0.081 Uiso 1 1 calc R U . . .
H8B H 0.9822 0.6356 0.7540 0.081 Uiso 1 1 calc R U . . .
H8C H 0.9927 0.6421 0.6224 0.081 Uiso 1 1 calc R U . . .
N12 N 0.52401(7) 0.54599(4) 0.33564(14) 0.0257(4) Uani 1 1 d . . . . .
C9 C 0.93669(10) 0.70357(6) 0.7219(2) 0.0468(7) Uani 1 1 d . U . . .
H9A H 0.9627 0.7114 0.6675 0.070 Uiso 1 1 calc R U . . .
H9B H 0.9545 0.7005 0.7963 0.070 Uiso 1 1 calc R U . . .
H9C H 0.9079 0.7193 0.7286 0.070 Uiso 1 1 calc R U . . .
N10 N 0.70427(7) 0.68706(5) 0.00931(17) 0.0409(5) Uani 1 1 d . . . . .
N11 N 0.42059(7) 0.57418(5) 0.24193(15) 0.0328(5) Uani 1 1 d . . . . .
N9 N 0.62574(7) 0.68669(5) -0.19064(15) 0.0322(5) Uani 1 1 d . . . . .
C13 C 0.90823(12) 0.69153(8) 0.0926(3) 0.0841(11) Uani 1 1 d . U . . .
H13A H 0.8946 0.7095 0.1371 0.126 Uiso 1 1 calc R U . . .
H13B H 0.8829 0.6736 0.0946 0.126 Uiso 1 1 calc R U . . .
H13C H 0.9126 0.6984 0.0137 0.126 Uiso 1 1 calc R U . . .
C14 C 0.97827(11) 0.65398(6) 0.0765(2) 0.0534(7) Uani 1 1 d . U . . .
H14A H 0.9840 0.6606 -0.0021 0.080 Uiso 1 1 calc R U . . .
H14B H 0.9512 0.6370 0.0774 0.080 Uiso 1 1 calc R U . . .
H14C H 1.0119 0.6459 0.1103 0.080 Uiso 1 1 calc R U . . .
N14 N 0.20259(6) 0.65755(4) 0.85929(14) 0.0246(4) Uani 1 1 d . . . . .
N18 N 0.19140(7) 0.54539(4) 1.00749(14) 0.0266(4) Uani 1 1 d . . . . .
N17 N 0.08855(7) 0.56416(5) 0.88009(15) 0.0285(4) Uani 1 1 d . . . . .
N16 N 0.36361(7) 0.69254(5) 0.69549(15) 0.0326(5) Uani 1 1 d . . . . .
N15 N 0.29862(8) 0.69004(4) 0.47475(15) 0.0323(5) Uani 1 1 d . . . . .
C19 C 0.73515(10) 0.60560(6) 0.6026(2) 0.0450(7) Uani 1 1 d . . . . .
H19A H 0.6977 0.6016 0.6204 0.067 Uiso 1 1 calc R U . . .
H19B H 0.7373 0.6241 0.5515 0.067 Uiso 1 1 calc R U . . .
H19C H 0.7557 0.6100 0.6730 0.067 Uiso 1 1 calc R U . . .
C20 C 0.72483(9) 0.57069(7) 0.4437(2) 0.0584(9) Uani 1 1 d . . . . .
H20A H 0.7391 0.5518 0.4056 0.088 Uiso 1 1 calc R U . . .
H20B H 0.7262 0.5892 0.3925 0.088 Uiso 1 1 calc R U . . .
H20C H 0.6877 0.5667 0.4639 0.088 Uiso 1 1 calc R U . . .
C21 C 0.75621(9) 0.54962(6) 0.6228(2) 0.0443(7) Uani 1 1 d . . . . .
H21A H 0.7607 0.5300 0.5768 0.053 Uiso 1 1 calc R U . . .
H21B H 0.7207 0.5484 0.6577 0.053 Uiso 1 1 calc R U . . .
C22 C 0.79872(9) 0.55006(6) 0.71640(19) 0.0365(6) Uani 1 1 d . . . . .
H22A H 0.7953 0.5702 0.7604 0.044 Uiso 1 1 calc R U . . .
H22B H 0.7924 0.5319 0.7687 0.044 Uiso 1 1 calc R U . . .
C23 C 0.89120(9) 0.55248(6) 0.7711(2) 0.0467(7) Uani 1 1 d . . . . .
H23A H 0.8868 0.5353 0.8268 0.070 Uiso 1 1 calc R U . . .
H23B H 0.8844 0.5732 0.8070 0.070 Uiso 1 1 calc R U . . .
H23C H 0.9278 0.5521 0.7434 0.070 Uiso 1 1 calc R U . . .
Si5 Si 0.54176(3) 0.57978(2) -0.11189(5) 0.02991(16) Uani 1 1 d . U . . .
C24 C 0.86278(9) 0.51636(6) 0.62496(19) 0.0379(6) Uani 1 1 d . . . . .
H24A H 0.8542 0.4996 0.6798 0.057 Uiso 1 1 calc R U . . .
H24B H 0.9005 0.5146 0.6052 0.057 Uiso 1 1 calc R U . . .
H24C H 0.8401 0.5138 0.5562 0.057 Uiso 1 1 calc R U . . .
Si7 Si 0.57387(3) 0.66454(2) 0.33635(5) 0.03128(16) Uani 1 1 d . U . . .
Si10 Si 0.22888(2) 0.57292(2) 0.53010(5) 0.02575(15) Uani 1 1 d D . . . .
C28 C 0.50118(10) 0.61720(6) -0.1380(2) 0.0650(9) Uani 1 1 d . U . . .
H28A H 0.4889 0.6256 -0.0653 0.097 Uiso 1 1 calc R U . . .
H28B H 0.4702 0.6121 -0.1875 0.097 Uiso 1 1 calc R U . . .
H28C H 0.5233 0.6334 -0.1747 0.097 Uiso 1 1 calc R U . . .
Si11 Si 0.22064(3) 0.66494(2) 0.99531(5) 0.03231(17) Uani 1 1 d . . . . .
C29 C 0.49100(9) 0.54912(6) -0.0696(2) 0.0523(8) Uani 1 1 d . U . . .
H29A H 0.5090 0.5287 -0.0534 0.078 Uiso 1 1 calc R U . . .
H29B H 0.4646 0.5462 -0.1318 0.078 Uiso 1 1 calc R U . . .
H29C H 0.4730 0.5565 -0.0015 0.078 Uiso 1 1 calc R U . . .
Si12 Si 0.15254(3) 0.67570(2) 0.78749(6) 0.03274(17) Uani 1 1 d . . . . .
C31 C 0.53304(11) 0.64966(7) 0.4582(2) 0.0660(9) Uani 1 1 d . U . . .
H31A H 0.5019 0.6636 0.4670 0.099 Uiso 1 1 calc R U . . .
H31B H 0.5551 0.6499 0.5284 0.099 Uiso 1 1 calc R U . . .
H31C H 0.5210 0.6277 0.4424 0.099 Uiso 1 1 calc R U . . .
C32 C 0.63349(10) 0.63736(7) 0.3340(3) 0.0694(9) Uani 1 1 d . U . . .
H32A H 0.6218 0.6154 0.3168 0.104 Uiso 1 1 calc R U . . .
H32B H 0.6521 0.6378 0.4085 0.104 Uiso 1 1 calc R U . . .
H32C H 0.6579 0.6447 0.2755 0.104 Uiso 1 1 calc R U . . .
C33 C 0.60260(10) 0.70413(6) 0.3856(2) 0.0463(7) Uani 1 1 d . U . . .
H33A H 0.6213 0.7143 0.3229 0.069 Uiso 1 1 calc R U . . .
H33B H 0.6278 0.7005 0.4496 0.069 Uiso 1 1 calc R U . . .
H33C H 0.5736 0.7182 0.4099 0.069 Uiso 1 1 calc R U . . .
C37 C 0.57985(10) 0.70187(6) -0.2498(2) 0.0524(8) Uani 1 1 d . . . . .
H37A H 0.5913 0.7108 -0.3223 0.079 Uiso 1 1 calc R U . . .
H37B H 0.5658 0.7191 -0.2025 0.079 Uiso 1 1 calc R U . . .
H37C H 0.5518 0.6858 -0.2643 0.079 Uiso 1 1 calc R U . . .
C38 C 0.64420(10) 0.66014(6) -0.2596(2) 0.0495(7) Uani 1 1 d . . . . .
H38A H 0.6585 0.6685 -0.3305 0.074 Uiso 1 1 calc R U . . .
H38B H 0.6142 0.6457 -0.2774 0.074 Uiso 1 1 calc R U . . .
H38C H 0.6723 0.6484 -0.2176 0.074 Uiso 1 1 calc R U . . .
C39 C 0.66760(10) 0.71069(6) -0.1714(2) 0.0484(7) Uani 1 1 d . . . . .
H39A H 0.6520 0.7292 -0.1314 0.058 Uiso 1 1 calc R U . . .
H39B H 0.6796 0.7184 -0.2461 0.058 Uiso 1 1 calc R U . . .
C40 C 0.71573(10) 0.69913(7) -0.1036(2) 0.0517(8) Uani 1 1 d . . . . .
H40A H 0.7332 0.6819 -0.1468 0.062 Uiso 1 1 calc R U . . .
H40B H 0.7415 0.7171 -0.0955 0.062 Uiso 1 1 calc R U . . .
C41 C 0.68805(11) 0.71298(7) 0.0851(2) 0.0667(9) Uani 1 1 d . . . . .
H41A H 0.7173 0.7285 0.0940 0.100 Uiso 1 1 calc R U . . .
H41B H 0.6797 0.7040 0.1596 0.100 Uiso 1 1 calc R U . . .
H41C H 0.6563 0.7237 0.0525 0.100 Uiso 1 1 calc R U . . .
C42 C 0.75184(10) 0.67103(8) 0.0580(2) 0.0726(10) Uani 1 1 d . . . . .
H42A H 0.7624 0.6535 0.0078 0.109 Uiso 1 1 calc R U . . .
H42B H 0.7437 0.6623 0.1329 0.109 Uiso 1 1 calc R U . . .
H42C H 0.7812 0.6865 0.0659 0.109 Uiso 1 1 calc R U . . .
C43 C 0.40635(10) 0.60098(6) 0.3142(2) 0.0527(8) Uani 1 1 d . . . . .
H43A H 0.3718 0.5967 0.3485 0.079 Uiso 1 1 calc R U . . .
H43B H 0.4038 0.6206 0.2685 0.079 Uiso 1 1 calc R U . . .
H43C H 0.4339 0.6037 0.3744 0.079 Uiso 1 1 calc R U . . .
C44 C 0.37937(9) 0.57074(8) 0.1522(2) 0.0646(9) Uani 1 1 d . . . . .
H44A H 0.3884 0.5527 0.1028 0.097 Uiso 1 1 calc R U . . .
H44B H 0.3773 0.5905 0.1072 0.097 Uiso 1 1 calc R U . . .
H44C H 0.3447 0.5667 0.1865 0.097 Uiso 1 1 calc R U . . .
C45 C 0.42507(9) 0.54457(6) 0.3064(2) 0.0423(7) Uani 1 1 d . . . . .
H45A H 0.4278 0.5264 0.2525 0.051 Uiso 1 1 calc R U . . .
H45B H 0.3919 0.5416 0.3491 0.051 Uiso 1 1 calc R U . . .
C46 C 0.47215(8) 0.54325(6) 0.38912(19) 0.0384(6) Uani 1 1 d . . . . .
H46A H 0.4688 0.5608 0.4450 0.046 Uiso 1 1 calc R U . . .
H46B H 0.4710 0.5227 0.4313 0.046 Uiso 1 1 calc R U . . .
C47 C 0.56638(9) 0.54723(6) 0.42429(19) 0.0431(7) Uani 1 1 d . . . . .
H47A H 0.5661 0.5273 0.4686 0.065 Uiso 1 1 calc R U . . .
H47B H 0.5602 0.5655 0.4746 0.065 Uiso 1 1 calc R U . . .
H47C H 0.6011 0.5497 0.3889 0.065 Uiso 1 1 calc R U . . .
C48 C 0.53363(10) 0.51893(6) 0.2605(2) 0.0467(7) Uani 1 1 d . . . . .
H48A H 0.5292 0.4988 0.3024 0.070 Uiso 1 1 calc R U . . .
H48B H 0.5701 0.5202 0.2326 0.070 Uiso 1 1 calc R U . . .
H48C H 0.5080 0.5196 0.1959 0.070 Uiso 1 1 calc R U . . .
C52 C 0.16187(8) 0.55606(6) 0.56618(19) 0.0370(6) Uani 1 1 d . . . . .
H52A H 0.1668 0.5380 0.6190 0.055 Uiso 1 1 calc R U . . .
H52B H 0.1434 0.5486 0.4966 0.055 Uiso 1 1 calc R U . . .
H52C H 0.1404 0.5728 0.6018 0.055 Uiso 1 1 calc R U . . .
C53 C 0.26064(9) 0.54146(6) 0.4381(2) 0.0509(8) Uani 1 1 d . . . . .
H53A H 0.2957 0.5490 0.4145 0.076 Uiso 1 1 calc R U . . .
H53B H 0.2377 0.5375 0.3706 0.076 Uiso 1 1 calc R U . . .
H53C H 0.2650 0.5215 0.4814 0.076 Uiso 1 1 calc R U . . .
C54 C 0.21438(10) 0.60672(6) 0.4284(2) 0.0515(7) Uani 1 1 d . . . . .
H54A H 0.1983 0.6246 0.4693 0.077 Uiso 1 1 calc R U . . .
H54B H 0.1895 0.5993 0.3681 0.077 Uiso 1 1 calc R U . . .
H54C H 0.2478 0.6138 0.3947 0.077 Uiso 1 1 calc R U . . .
C55 C 0.17397(10) 0.64684(6) 1.10036(19) 0.0514(7) Uani 1 1 d . . . . .
H55A H 0.1380 0.6558 1.0880 0.077 Uiso 1 1 calc R U . . .
H55B H 0.1868 0.6518 1.1779 0.077 Uiso 1 1 calc R U . . .
H55C H 0.1727 0.6235 1.0900 0.077 Uiso 1 1 calc R U . . .
C56 C 0.22573(12) 0.70850(6) 1.0332(2) 0.0711(10) Uani 1 1 d . . . . .
H56A H 0.2494 0.7193 0.9803 0.107 Uiso 1 1 calc R U . . .
H56B H 0.2404 0.7107 1.1109 0.107 Uiso 1 1 calc R U . . .
H56C H 0.1901 0.7183 1.0281 0.107 Uiso 1 1 calc R U . . .
C57 C 0.28707(9) 0.64716(7) 1.0359(2) 0.0569(8) Uani 1 1 d . . . . .
H57A H 0.2848 0.6237 1.0319 0.085 Uiso 1 1 calc R U . . .
H57B H 0.2972 0.6537 1.1136 0.085 Uiso 1 1 calc R U . . .
H57C H 0.3140 0.6548 0.9834 0.085 Uiso 1 1 calc R U . . .
C58 C 0.09325(9) 0.68840(6) 0.8708(2) 0.0539(8) Uani 1 1 d . . . . .
H58A H 0.0788 0.6698 0.9105 0.081 Uiso 1 1 calc R U . . .
H58B H 0.0657 0.6973 0.8190 0.081 Uiso 1 1 calc R U . . .
H58C H 0.1043 0.7048 0.9265 0.081 Uiso 1 1 calc R U . . .
C59 C 0.12354(9) 0.64802(6) 0.6738(2) 0.0509(7) Uani 1 1 d . . . . .
H59A H 0.1523 0.6401 0.6264 0.076 Uiso 1 1 calc R U . . .
H59B H 0.0974 0.6598 0.6264 0.076 Uiso 1 1 calc R U . . .
H59C H 0.1059 0.6298 0.7099 0.076 Uiso 1 1 calc R U . . .
C60 C 0.17378(10) 0.71309(6) 0.7102(2) 0.0602(9) Uani 1 1 d . . . . .
H60A H 0.1881 0.7287 0.7653 0.090 Uiso 1 1 calc R U . . .
H60B H 0.1428 0.7223 0.6691 0.090 Uiso 1 1 calc R U . . .
H60C H 0.2014 0.7076 0.6561 0.090 Uiso 1 1 calc R U . . .
C61 C 0.25192(11) 0.70166(7) 0.4086(2) 0.0579(8) Uani 1 1 d . . . . .
H61A H 0.2639 0.7142 0.3435 0.087 Uiso 1 1 calc R U . . .
H61B H 0.2300 0.7152 0.4568 0.087 Uiso 1 1 calc R U . . .
H61C H 0.2307 0.6833 0.3812 0.087 Uiso 1 1 calc R U . . .
C62 C 0.33017(11) 0.66948(7) 0.4032(2) 0.0641(9) Uani 1 1 d . . . . .
H62A H 0.3461 0.6824 0.3432 0.096 Uiso 1 1 calc R U . . .
H62B H 0.3071 0.6529 0.3686 0.096 Uiso 1 1 calc R U . . .
H62C H 0.3586 0.6593 0.4493 0.096 Uiso 1 1 calc R U . . .
C63 C 0.33024(10) 0.71738(6) 0.5155(2) 0.0460(7) Uani 1 1 d . . . . .
H63A H 0.3066 0.7320 0.5573 0.055 Uiso 1 1 calc R U . . .
H63B H 0.3433 0.7292 0.4488 0.055 Uiso 1 1 calc R U . . .
C64 C 0.37763(9) 0.70892(6) 0.59196(19) 0.0388(6) Uani 1 1 d . . . . .
H64A H 0.4022 0.6951 0.5492 0.047 Uiso 1 1 calc R U . . .
H64B H 0.3971 0.7289 0.6124 0.047 Uiso 1 1 calc R U . . .
C65 C 0.41188(10) 0.67866(7) 0.7492(2) 0.0701(10) Uani 1 1 d . . . . .
H65A H 0.4287 0.6640 0.6959 0.105 Uiso 1 1 calc R U . . .
H65B H 0.4022 0.6669 0.8177 0.105 Uiso 1 1 calc R U . . .
H65C H 0.4370 0.6959 0.7699 0.105 Uiso 1 1 calc R U . . .
C66 C 0.33851(10) 0.71414(7) 0.7747(2) 0.0591(8) Uani 1 1 d . . . . .
H66A H 0.3636 0.7313 0.7961 0.089 Uiso 1 1 calc R U . . .
H66B H 0.3287 0.7022 0.8429 0.089 Uiso 1 1 calc R U . . .
H66C H 0.3063 0.7235 0.7387 0.089 Uiso 1 1 calc R U . . .
C67 C 0.06416(9) 0.59038(6) 0.9415(2) 0.0466(7) Uani 1 1 d . . . . .
H67A H 0.0295 0.5834 0.9695 0.070 Uiso 1 1 calc R U . . .
H67B H 0.0590 0.6088 0.8904 0.070 Uiso 1 1 calc R U . . .
H67C H 0.0876 0.5966 1.0060 0.070 Uiso 1 1 calc R U . . .
C68 C 0.05355(8) 0.55565(6) 0.78208(19) 0.0445(7) Uani 1 1 d . . . . .
H68A H 0.0189 0.5483 0.8091 0.067 Uiso 1 1 calc R U . . .
H68B H 0.0702 0.5385 0.7385 0.067 Uiso 1 1 calc R U . . .
H68C H 0.0482 0.5745 0.7334 0.067 Uiso 1 1 calc R U . . .
C69 C 0.09558(8) 0.53595(5) 0.95339(19) 0.0320(6) Uani 1 1 d . . . . .
H69A H 0.1055 0.5174 0.9056 0.038 Uiso 1 1 calc R U . . .
H69B H 0.0609 0.5309 0.9877 0.038 Uiso 1 1 calc R U . . .
C70 C 0.13725(8) 0.53965(6) 1.04745(18) 0.0327(6) Uani 1 1 d . . . . .
H70A H 0.1269 0.5578 1.0966 0.039 Uiso 1 1 calc R U . . .
H70B H 0.1376 0.5200 1.0946 0.039 Uiso 1 1 calc R U . . .
C71 C 0.21067(9) 0.51831(6) 0.9431(2) 0.0450(7) Uani 1 1 d . . . . .
H71A H 0.2073 0.4987 0.9881 0.068 Uiso 1 1 calc R U . . .
H71B H 0.2483 0.5217 0.9255 0.068 Uiso 1 1 calc R U . . .
H71C H 0.1894 0.5162 0.8722 0.068 Uiso 1 1 calc R U . . .
C72 C 0.22739(9) 0.55070(6) 1.10635(19) 0.0475(7) Uani 1 1 d . . . . .
H72A H 0.2280 0.5315 1.1544 0.071 Uiso 1 1 calc R U . . .
H72B H 0.2146 0.5690 1.1502 0.071 Uiso 1 1 calc R U . . .
H72C H 0.2635 0.5551 1.0805 0.071 Uiso 1 1 calc R U . . .
C30 C 0.56370(10) 0.56682(7) -0.25558(18) 0.0522(8) Uani 1 1 d . U . . .
H30A H 0.5896 0.5823 -0.2842 0.078 Uiso 1 1 calc R U . . .
H30B H 0.5326 0.5658 -0.3080 0.078 Uiso 1 1 calc R U . . .
H30C H 0.5804 0.5456 -0.2498 0.078 Uiso 1 1 calc R U . . .
C1 C 0.9921(7) 0.5478(3) 0.4869(7) 0.0375(19) Uani 0.713(3) 1 d D U P A 1
H1A H 0.9760 0.5602 0.5480 0.056 Uiso 0.713(3) 1 calc R U P A 1
H1B H 1.0287 0.5418 0.5097 0.056 Uiso 0.713(3) 1 calc R U P A 1
H1C H 0.9709 0.5284 0.4722 0.056 Uiso 0.713(3) 1 calc R U P A 1
C2 C 1.0265(3) 0.5459(3) 0.2512(10) 0.076(3) Uani 0.713(3) 1 d D U P A 1
H2A H 1.0087 0.5250 0.2496 0.114 Uiso 0.713(3) 1 calc R U P A 1
H2B H 1.0642 0.5431 0.2741 0.114 Uiso 0.713(3) 1 calc R U P A 1
H2C H 1.0241 0.5556 0.1754 0.114 Uiso 0.713(3) 1 calc R U P A 1
C3 C 1.0447(3) 0.60501(18) 0.3906(6) 0.061(2) Uani 0.713(3) 1 d D U P A 1
H3A H 1.0492 0.6188 0.3241 0.092 Uiso 0.713(3) 1 calc R U P A 1
H3B H 1.0790 0.5949 0.4117 0.092 Uiso 0.713(3) 1 calc R U P A 1
H3C H 1.0324 0.6180 0.4543 0.092 Uiso 0.713(3) 1 calc R U P A 1
C2A C 1.0096(10) 0.5407(8) 0.250(3) 0.076(3) Uani 0.287(3) 1 d D . P A 2
H2A1 H 0.9822 0.5239 0.2508 0.114 Uiso 0.287(3) 1 calc R U P A 2
H2A2 H 1.0446 0.5314 0.2696 0.114 Uiso 0.287(3) 1 calc R U P A 2
H2A3 H 1.0105 0.5501 0.1734 0.114 Uiso 0.287(3) 1 calc R U P A 2
C1A C 0.9980(19) 0.5527(9) 0.4970(18) 0.0375(19) Uani 0.287(3) 1 d D . P A 2
H1A1 H 0.9950 0.5689 0.5570 0.056 Uiso 0.287(3) 1 calc R U P A 2
H1A2 H 1.0325 0.5417 0.5055 0.056 Uiso 0.287(3) 1 calc R U P A 2
H1A3 H 0.9689 0.5371 0.5031 0.056 Uiso 0.287(3) 1 calc R U P A 2
C3A C 1.0495(8) 0.6017(5) 0.3446(18) 0.061(2) Uani 0.287(3) 1 d D . P A 2
H3A1 H 1.0496 0.6107 0.2676 0.092 Uiso 0.287(3) 1 calc R U P A 2
H3A2 H 1.0834 0.5906 0.3608 0.092 Uiso 0.287(3) 1 calc R U P A 2
H3A3 H 1.0450 0.6190 0.3998 0.092 Uiso 0.287(3) 1 calc R U P A 2
Si4 Si 0.8338(3) 0.69125(17) 0.4919(7) 0.0289(5) Uani 0.713(3) 1 d D U P A 3
C10 C 0.7880(3) 0.7054(4) 0.6071(9) 0.074(2) Uani 0.713(3) 1 d D U P A 3
H10A H 0.7741 0.6868 0.6477 0.110 Uiso 0.713(3) 1 calc R U P A 3
H10B H 0.7582 0.7175 0.5726 0.110 Uiso 0.713(3) 1 calc R U P A 3
H10C H 0.8081 0.7192 0.6606 0.110 Uiso 0.713(3) 1 calc R U P A 3
C11 C 0.7942(3) 0.6763(3) 0.3647(5) 0.0622(18) Uani 0.713(3) 1 d D U P A 3
H11A H 0.8179 0.6737 0.3004 0.093 Uiso 0.713(3) 1 calc R U P A 3
H11B H 0.7659 0.6917 0.3447 0.093 Uiso 0.713(3) 1 calc R U P A 3
H11C H 0.7780 0.6555 0.3826 0.093 Uiso 0.713(3) 1 calc R U P A 3
C12 C 0.8647(4) 0.7298(2) 0.4473(6) 0.065(2) Uani 0.713(3) 1 d D U P A 3
H12A H 0.8845 0.7393 0.5120 0.098 Uiso 0.713(3) 1 calc R U P A 3
H12B H 0.8366 0.7446 0.4209 0.098 Uiso 0.713(3) 1 calc R U P A 3
H12C H 0.8893 0.7257 0.3854 0.098 Uiso 0.713(3) 1 calc R U P A 3
Si4A Si 0.8338(7) 0.6917(4) 0.5009(18) 0.0289(5) Uani 0.287(3) 1 d D . P A 4
C10A C 0.7732(9) 0.6999(10) 0.586(2) 0.074(2) Uani 0.287(3) 1 d D . P A 4
H10D H 0.7546 0.6797 0.6006 0.110 Uiso 0.287(3) 1 calc R U P A 4
H10E H 0.7492 0.7145 0.5437 0.110 Uiso 0.287(3) 1 calc R U P A 4
H10F H 0.7841 0.7098 0.6586 0.110 Uiso 0.287(3) 1 calc R U P A 4
C11A C 0.7827(10) 0.6749(7) 0.3996(14) 0.0622(18) Uani 0.287(3) 1 d D . P A 4
H11D H 0.7723 0.6913 0.3435 0.093 Uiso 0.287(3) 1 calc R U P A 4
H11E H 0.7512 0.6682 0.4413 0.093 Uiso 0.287(3) 1 calc R U P A 4
H11F H 0.7977 0.6563 0.3605 0.093 Uiso 0.287(3) 1 calc R U P A 4
C12A C 0.8581(12) 0.7247(6) 0.4094(19) 0.065(2) Uani 0.287(3) 1 d D . P A 4
H12D H 0.8937 0.7315 0.4366 0.098 Uiso 0.287(3) 1 calc R U P A 4
H12E H 0.8334 0.7429 0.4126 0.098 Uiso 0.287(3) 1 calc R U P A 4
H12F H 0.8600 0.7171 0.3308 0.098 Uiso 0.287(3) 1 calc R U P A 4
N3 N 0.96018(8) 0.68118(5) 0.14139(16) 0.0395(5) Uani 1 1 d D U . . .
C15 C 0.99133(16) 0.71031(8) 0.1354(3) 0.0436(10) Uani 0.713(3) 1 d D U P A 5
H15A H 0.9711 0.7283 0.1683 0.052 Uiso 0.713(3) 1 calc R U P A 5
H15B H 0.9980 0.7155 0.0549 0.052 Uiso 0.713(3) 1 calc R U P A 5
C16 C 1.04385(14) 0.70630(10) 0.1997(3) 0.0434(10) Uani 0.713(3) 1 d D U P A 5
H16A H 1.0646 0.6892 0.1628 0.052 Uiso 0.713(3) 1 calc R U P A 5
H16B H 1.0645 0.7265 0.1938 0.052 Uiso 0.713(3) 1 calc R U P A 5
N4 N 1.0388(3) 0.69826(14) 0.3209(3) 0.0361(9) Uani 0.713(3) 1 d D U P A 5
C17 C 1.01739(17) 0.72486(10) 0.3847(4) 0.0571(12) Uani 0.713(3) 1 d D U P A 5
H17A H 1.0144 0.7186 0.4646 0.086 Uiso 0.713(3) 1 calc R U P A 5
H17B H 0.9820 0.7306 0.3533 0.086 Uiso 0.713(3) 1 calc R U P A 5
H17C H 1.0414 0.7434 0.3795 0.086 Uiso 0.713(3) 1 calc R U P A 5
C18 C 1.0937(3) 0.69259(18) 0.3609(14) 0.0543(17) Uani 0.713(3) 1 d D U P A 5
H18A H 1.1150 0.7120 0.3498 0.081 Uiso 0.713(3) 1 calc R U P A 5
H18B H 1.1090 0.6748 0.3179 0.081 Uiso 0.713(3) 1 calc R U P A 5
H18C H 1.0940 0.6871 0.4419 0.081 Uiso 0.713(3) 1 calc R U P A 5
C15A C 1.0130(4) 0.6985(2) 0.1450(8) 0.0436(10) Uani 0.287(3) 1 d D . P A 6
H15C H 1.0146 0.7126 0.0773 0.052 Uiso 0.287(3) 1 calc R U P A 6
H15D H 1.0420 0.6825 0.1394 0.052 Uiso 0.287(3) 1 calc R U P A 6
C16A C 1.0239(4) 0.7190(2) 0.2514(7) 0.0434(10) Uani 0.287(3) 1 d D . P A 6
H16C H 1.0531 0.7342 0.2356 0.052 Uiso 0.287(3) 1 calc R U P A 6
H16D H 0.9915 0.7318 0.2664 0.052 Uiso 0.287(3) 1 calc R U P A 6
N4A N 1.0385(9) 0.7008(4) 0.3537(8) 0.0361(9) Uani 0.287(3) 1 d D . P A 6
C17A C 1.0302(5) 0.7190(3) 0.4579(8) 0.0571(12) Uani 0.287(3) 1 d D . P A 6
H17D H 1.0540 0.7377 0.4601 0.086 Uiso 0.287(3) 1 calc R U P A 6
H17E H 1.0381 0.7053 0.5240 0.086 Uiso 0.287(3) 1 calc R U P A 6
H17F H 0.9929 0.7262 0.4596 0.086 Uiso 0.287(3) 1 calc R U P A 6
C18A C 1.0899(8) 0.6841(5) 0.366(4) 0.0543(17) Uani 0.287(3) 1 d D . P A 6
H18D H 1.0943 0.6696 0.3018 0.081 Uiso 0.287(3) 1 calc R U P A 6
H18E H 1.0906 0.6718 0.4372 0.081 Uiso 0.287(3) 1 calc R U P A 6
H18F H 1.1190 0.6999 0.3686 0.081 Uiso 0.287(3) 1 calc R U P A 6
Si6 Si 0.64497(17) 0.56465(12) 0.0090(6) 0.0267(6) Uani 0.713(3) 1 d D U P A 7
C25 C 0.6726(6) 0.5680(2) 0.1576(7) 0.0431(18) Uani 0.713(3) 1 d D U P A 7
H25A H 0.6836 0.5902 0.1726 0.065 Uiso 0.713(3) 1 calc R U P A 7
H25B H 0.7036 0.5537 0.1671 0.065 Uiso 0.713(3) 1 calc R U P A 7
H25C H 0.6451 0.5617 0.2110 0.065 Uiso 0.713(3) 1 calc R U P A 7
C26 C 0.6365(2) 0.52041(11) -0.0199(4) 0.0488(12) Uani 0.713(3) 1 d D U P A 7
H26A H 0.6113 0.5113 0.0335 0.073 Uiso 0.713(3) 1 calc R U P A 7
H26B H 0.6712 0.5096 -0.0104 0.073 Uiso 0.713(3) 1 calc R U P A 7
H26C H 0.6228 0.5173 -0.0979 0.073 Uiso 0.713(3) 1 calc R U P A 7
C27 C 0.7004(3) 0.57866(14) -0.0834(5) 0.0552(17) Uani 0.713(3) 1 d D U P A 7
H27A H 0.6893 0.5764 -0.1636 0.083 Uiso 0.713(3) 1 calc R U P A 7
H27B H 0.7324 0.5656 -0.0681 0.083 Uiso 0.713(3) 1 calc R U P A 7
H27C H 0.7084 0.6012 -0.0668 0.083 Uiso 0.713(3) 1 calc R U P A 7
Si6A Si 0.6482(4) 0.5671(3) -0.0021(15) 0.0267(6) Uani 0.287(3) 1 d D . P A 8
C25A C 0.6729(15) 0.5605(7) 0.1474(18) 0.0431(18) Uani 0.287(3) 1 d D . P A 8
H25D H 0.6685 0.5803 0.1913 0.065 Uiso 0.287(3) 1 calc R U P A 8
H25E H 0.7109 0.5547 0.1476 0.065 Uiso 0.287(3) 1 calc R U P A 8
H25F H 0.6524 0.5432 0.1817 0.065 Uiso 0.287(3) 1 calc R U P A 8
C26A C 0.6529(6) 0.5260(3) -0.0650(11) 0.0488(12) Uani 0.287(3) 1 d D . P A 8
H26D H 0.6205 0.5139 -0.0482 0.073 Uiso 0.287(3) 1 calc R U P A 8
H26E H 0.6842 0.5149 -0.0321 0.073 Uiso 0.287(3) 1 calc R U P A 8
H26F H 0.6564 0.5277 -0.1475 0.073 Uiso 0.287(3) 1 calc R U P A 8
C27A C 0.7057(8) 0.5908(4) -0.0562(16) 0.0552(17) Uani 0.287(3) 1 d D . P A 8
H27D H 0.7000 0.5949 -0.1377 0.083 Uiso 0.287(3) 1 calc R U P A 8
H27E H 0.7389 0.5786 -0.0440 0.083 Uiso 0.287(3) 1 calc R U P A 8
H27F H 0.7083 0.6112 -0.0154 0.083 Uiso 0.287(3) 1 calc R U P A 8
N8 N 0.54118(6) 0.66420(4) 0.21062(14) 0.0245(4) Uani 1 1 d D U . . .
Si8 Si 0.49665(13) 0.69274(6) 0.1722(3) 0.0226(4) Uani 0.713(3) 1 d D U P A 9
C34 C 0.4690(2) 0.71924(13) 0.2849(6) 0.0500(12) Uani 0.713(3) 1 d D U P A 9
H34A H 0.4556 0.7060 0.3467 0.075 Uiso 0.713(3) 1 calc R U P A 9
H34B H 0.4397 0.7322 0.2521 0.075 Uiso 0.713(3) 1 calc R U P A 9
H34C H 0.4973 0.7334 0.3148 0.075 Uiso 0.713(3) 1 calc R U P A 9
C35 C 0.4353(2) 0.67564(15) 0.1001(7) 0.0624(14) Uani 0.713(3) 1 d D U P A 9
H35A H 0.4460 0.6608 0.0403 0.094 Uiso 0.713(3) 1 d R U P A 9
H35B H 0.4141 0.6932 0.0662 0.094 Uiso 0.713(3) 1 d R U P A 9
H35C H 0.4137 0.6641 0.1553 0.094 Uiso 0.713(3) 1 d R U P A 9
C36 C 0.5237(4) 0.72292(17) 0.0713(5) 0.062(2) Uani 0.713(3) 1 d D U P A 9
H36A H 0.5552 0.7333 0.1061 0.093 Uiso 0.713(3) 1 calc R U P A 9
H36B H 0.4962 0.7391 0.0538 0.093 Uiso 0.713(3) 1 calc R U P A 9
H36C H 0.5337 0.7121 0.0010 0.093 Uiso 0.713(3) 1 calc R U P A 9
Si8A Si 0.4922(3) 0.68731(18) 0.1550(7) 0.0226(4) Uani 0.287(3) 1 d D . P A 10
C34A C 0.4573(6) 0.7087(4) 0.2719(14) 0.0500(12) Uani 0.287(3) 1 d D . P A 10
H34D H 0.4537 0.6942 0.3368 0.075 Uiso 0.287(3) 1 calc R U P A 10
H34E H 0.4218 0.7156 0.2444 0.075 Uiso 0.287(3) 1 calc R U P A 10
H34F H 0.4783 0.7276 0.2955 0.075 Uiso 0.287(3) 1 calc R U P A 10
C35A C 0.4366(6) 0.6661(4) 0.077(2) 0.0624(14) Uani 0.287(3) 1 d D . P A 10
H35D H 0.4455 0.6621 -0.0020 0.094 Uiso 0.287(3) 1 d R U P A 10
H35E H 0.4041 0.6792 0.0799 0.094 Uiso 0.287(3) 1 d R U P A 10
H35F H 0.4307 0.6457 0.1160 0.094 Uiso 0.287(3) 1 d R U P A 10
C36A C 0.5165(11) 0.7138(5) 0.0390(15) 0.062(2) Uani 0.287(3) 1 d D . P A 10
H36D H 0.5470 0.7265 0.0676 0.093 Uiso 0.287(3) 1 calc R U P A 10
H36E H 0.4876 0.7283 0.0137 0.093 Uiso 0.287(3) 1 calc R U P A 10
H36F H 0.5275 0.7006 -0.0251 0.093 Uiso 0.287(3) 1 calc R U P A 10
N13 N 0.26460(6) 0.58406(4) 0.64549(13) 0.0226(4) Uani 1 1 d D U . . .
Si9 Si 0.3211(3) 0.5688(3) 0.6991(9) 0.0323(8) Uani 0.713(3) 1 d D U P A 10
C49 C 0.3265(6) 0.5237(3) 0.702(2) 0.073(3) Uani 0.713(3) 1 d D U P A 10
H49A H 0.2913 0.5144 0.7168 0.109 Uiso 0.713(3) 1 calc R U P A 10
H49B H 0.3519 0.5172 0.7629 0.109 Uiso 0.713(3) 1 calc R U P A 10
H49C H 0.3389 0.5160 0.6290 0.109 Uiso 0.713(3) 1 calc R U P A 10
C50 C 0.3818(6) 0.5828(3) 0.6253(19) 0.071(3) Uani 0.713(3) 1 d D U P A 10
H50A H 0.3800 0.5757 0.5459 0.106 Uiso 0.713(3) 1 calc R U P A 10
H50B H 0.4138 0.5738 0.6633 0.106 Uiso 0.713(3) 1 calc R U P A 10
H50C H 0.3835 0.6063 0.6280 0.106 Uiso 0.713(3) 1 calc R U P A 10
C51 C 0.3330(7) 0.58355(18) 0.8484(9) 0.0483(18) Uani 0.713(3) 1 d D U P A 10
H51A H 0.3332 0.6071 0.8488 0.072 Uiso 0.713(3) 1 calc R U P A 10
H51B H 0.3675 0.5756 0.8778 0.072 Uiso 0.713(3) 1 calc R U P A 10
H51C H 0.3044 0.5757 0.8965 0.072 Uiso 0.713(3) 1 calc R U P A 10
Si9A Si 0.3197(9) 0.5659(7) 0.697(2) 0.0323(8) Uani 0.287(3) 1 d D U P A 11
C49A C 0.3134(16) 0.5210(8) 0.708(6) 0.073(3) Uani 0.287(3) 1 d D U P A 11
H49D H 0.2766 0.5154 0.7268 0.109 Uiso 0.287(3) 1 calc R U P A 11
H49E H 0.3381 0.5130 0.7676 0.109 Uiso 0.287(3) 1 calc R U P A 11
H49F H 0.3222 0.5112 0.6351 0.109 Uiso 0.287(3) 1 calc R U P A 11
C50A C 0.3844(16) 0.5733(8) 0.626(5) 0.071(3) Uani 0.287(3) 1 d D U P A 11
H50D H 0.3835 0.5631 0.5510 0.106 Uiso 0.287(3) 1 calc R U P A 11
H50E H 0.4139 0.5643 0.6725 0.106 Uiso 0.287(3) 1 calc R U P A 11
H50F H 0.3898 0.5965 0.6171 0.106 Uiso 0.287(3) 1 calc R U P A 11
C51A C 0.3336(18) 0.5739(6) 0.852(2) 0.0483(18) Uani 0.287(3) 1 d D U P A 11
H51D H 0.3457 0.5961 0.8618 0.072 Uiso 0.287(3) 1 calc R U P A 11
H51E H 0.3616 0.5593 0.8802 0.072 Uiso 0.287(3) 1 calc R U P A 11
H51F H 0.3009 0.5705 0.8940 0.072 Uiso 0.287(3) 1 calc R U P A 11


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N2 2.8245(17) . ?
K1 N1 2.8673(17) . ?
K1 N5 2.8711(18) . ?
K1 N6 2.8867(17) . ?
K1 Si2 3.4432(8) . ?
K1 Si3 3.5173(8) . ?
K1 K2 3.6428(6) . ?
K1 Si1 3.8697(8) . ?
K2 N1 2.7934(17) . ?
K2 N3 2.8195(19) . ?
K2 N2 2.8348(17) . ?
K2 N4 2.941(9) . ?
K2 N4A 2.96(2) . ?
K2 C16A 3.538(9) . ?
K2 Si1 3.5753(8) . ?
K2 Si4 3.659(7) . ?
K2 Si4A 3.716(18) . ?
K2 Si3 3.8502(8) . ?
K3 N8 2.8263(17) . ?
K3 N7 2.8324(17) . ?
K3 N12 2.8556(17) . ?
K3 N11 2.8905(18) . ?
K3 Si5 3.5187(8) . ?
K3 Si7 3.5609(8) . ?
K3 K4 3.6074(6) . ?
K3 Si8A 3.821(8) . ?
K3 Si6 3.911(4) . ?
K4 N7 2.7998(17) . ?
K4 N10 2.8554(19) . ?
K4 N8 2.8571(17) . ?
K4 N9 2.9107(18) . ?
K4 Si8A 3.616(9) . ?
K4 Si6A 3.708(12) . ?
K4 Si8 3.725(3) . ?
K4 Si5 3.7353(8) . ?
K4 Si6 3.778(5) . ?
K4 Si7 3.8721(8) . ?
K5 N14 2.7942(17) . ?
K5 N13 2.8365(16) . ?
K5 N18 2.8762(17) . ?
K5 N17 2.9244(17) . ?
K5 Si12 3.6745(8) . ?
K5 K6 3.6831(6) . ?
K5 Si10 3.6980(8) . ?
K5 Si9 3.705(9) . ?
K5 Si11 3.7135(8) . ?
K5 Si9A 3.72(2) . ?
K6 N13 2.7876(17) . ?
K6 N16 2.8529(19) . ?
K6 N14 2.8765(17) . ?
K6 N15 2.9489(19) . ?
K6 Si12 3.5213(8) . ?
K6 Si9 3.601(9) . ?
K6 Si9A 3.70(2) . ?
K6 Si10 3.7978(8) . ?
Si1 N1 1.6695(17) . ?
Si1 C3A 1.862(9) . ?
Si1 C1 1.863(5) . ?
Si1 C1A 1.863(9) . ?
Si1 C2 1.868(5) . ?
Si1 C2A 1.874(9) . ?
Si1 C3 1.901(5) . ?
Si2 N1 1.6664(17) . ?
Si2 C5 1.875(2) . ?
Si2 C6 1.881(2) . ?
Si2 C4 1.887(2) . ?
N2 Si4A 1.662(9) . ?
N2 Si3 1.6685(17) . ?
N2 Si4 1.679(4) . ?
Si3 C8 1.884(2) . ?
Si3 C9 1.887(2) . ?
Si3 C7 1.890(2) . ?
N6 C24 1.458(3) . ?
N6 C22 1.462(2) . ?
N6 C23 1.468(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N5 C21 1.457(3) . ?
N5 C19 1.458(3) . ?
N5 C20 1.471(3) . ?
N7 Si5 1.6685(16) . ?
N7 Si6 1.676(4) . ?
N7 Si6A 1.682(9) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N12 C48 1.457(3) . ?
N12 C46 1.462(2) . ?
N12 C47 1.467(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
N10 C40 1.456(3) . ?
N10 C41 1.466(3) . ?
N10 C42 1.467(3) . ?
N11 C45 1.451(3) . ?
N11 C43 1.454(3) . ?
N11 C44 1.462(3) . ?
N9 C38 1.455(3) . ?
N9 C39 1.461(3) . ?
N9 C37 1.469(3) . ?
C13 N3 1.470(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N3 1.446(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N14 Si12 1.6713(17) . ?
N14 Si11 1.6787(17) . ?
N18 C71 1.449(3) . ?
N18 C70 1.466(2) . ?
N18 C72 1.467(2) . ?
N17 C67 1.454(3) . ?
N17 C69 1.466(3) . ?
N17 C68 1.471(2) . ?
N16 C64 1.448(3) . ?
N16 C66 1.452(3) . ?
N16 C65 1.466(3) . ?
N15 C62 1.450(3) . ?
N15 C63 1.460(3) . ?
N15 C61 1.468(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.509(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
Si5 C30 1.871(2) . ?
Si5 C29 1.878(2) . ?
Si5 C28 1.881(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Si7 N8 1.6698(17) . ?
Si7 C32 1.873(3) . ?
Si7 C33 1.884(2) . ?
Si7 C31 1.887(3) . ?
Si10 N13 1.6697(16) . ?
Si10 C52 1.877(2) . ?
Si10 C54 1.877(2) . ?
Si10 C53 1.889(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
Si11 C57 1.869(2) . ?
Si11 C56 1.873(3) . ?
Si11 C55 1.881(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
Si12 C58 1.876(2) . ?
Si12 C60 1.888(2) . ?
Si12 C59 1.895(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.505(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
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 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.507(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.510(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.506(3) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
C1A H1A1 0.9800 . ?
C1A H1A2 0.9800 . ?
C1A H1A3 0.9800 . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
Si4 C12 1.863(5) . ?
Si4 C11 1.879(5) . ?
Si4 C10 1.892(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
Si4A C12A 1.857(10) . ?
Si4A C11A 1.860(9) . ?
Si4A C10A 1.871(10) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
N3 C15 1.445(4) . ?
N3 C15A 1.506(8) . ?
C15 C16 1.506(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N4 1.473(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
N4 C17 1.450(5) . ?
N4 C18 1.458(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C15A C16A 1.532(8) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16A N4A 1.459(9) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
N4A C17A 1.461(9) . ?
N4A C18A 1.466(10) . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
Si6 C25 1.866(5) . ?
Si6 C27 1.879(5) . ?
Si6 C26 1.886(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Si6A C25A 1.867(9) . ?
Si6A C27A 1.869(9) . ?
Si6A C26A 1.871(9) . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
N8 Si8A 1.677(7) . ?
N8 Si8 1.683(3) . ?
Si8 C36 1.869(4) . ?
Si8 C34 1.872(4) . ?
Si8 C35 1.874(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Si8A C35A 1.863(9) . ?
Si8A C36A 1.871(9) . ?
Si8A C34A 1.874(9) . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
N13 Si9 1.659(5) . ?
N13 Si9A 1.672(10) . ?
Si9 C50 1.862(5) . ?
Si9 C51 1.877(5) . ?
Si9 C49 1.884(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
Si9A C50A 1.867(10) . ?
Si9A C51A 1.871(9) . ?
Si9A C49A 1.883(9) . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C50A H50D 0.9800 . ?
C50A H50E 0.9800 . ?
C50A H50F 0.9800 . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 0.9800 . ?

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
N2 K1 N1 99.10(5) . . ?
N2 K1 N5 112.51(5) . . ?
N1 K1 N5 132.52(5) . . ?
N2 K1 N6 129.02(5) . . ?
N1 K1 N6 120.29(5) . . ?
N5 K1 N6 64.15(5) . . ?
N2 K1 Si2 112.92(4) . . ?
N1 K1 Si2 28.82(3) . . ?
N5 K1 Si2 104.05(4) . . ?
N6 K1 Si2 117.11(4) . . ?
N2 K1 Si3 27.86(3) . . ?
N1 K1 Si3 109.76(4) . . ?
N5 K1 Si3 114.76(4) . . ?
N6 K1 Si3 103.39(4) . . ?
Si2 K1 Si3 133.06(2) . . ?
N2 K1 K2 50.06(3) . . ?
N1 K1 K2 49.06(4) . . ?
N5 K1 K2 145.92(4) . . ?
N6 K1 K2 149.70(4) . . ?
Si2 K1 K2 68.035(16) . . ?
Si3 K1 K2 65.031(15) . . ?
N2 K1 Si1 103.08(4) . . ?
N1 K1 Si1 23.12(3) . . ?
N5 K1 Si1 142.21(4) . . ?
N6 K1 Si1 102.77(4) . . ?
Si2 K1 Si1 47.985(16) . . ?
Si3 K1 Si1 102.578(18) . . ?
K2 K1 Si1 56.741(14) . . ?
N1 K2 N3 104.77(5) . . ?
N1 K2 N2 100.63(5) . . ?
N3 K2 N2 134.75(6) . . ?
N1 K2 N4 133.25(11) . . ?
N3 K2 N4 61.17(9) . . ?
N2 K2 N4 121.02(9) . . ?
N1 K2 N4A 137.5(3) . . ?
N3 K2 N4A 68.0(2) . . ?
N2 K2 N4A 113.8(2) . . ?
N1 K2 C16A 139.21(16) . . ?
N3 K2 C16A 45.89(14) . . ?
N2 K2 C16A 120.16(16) . . ?
N4A K2 C16A 23.9(2) . . ?
N1 K2 Si1 26.99(3) . . ?
N3 K2 Si1 109.15(5) . . ?
N2 K2 Si1 110.45(4) . . ?
N4 K2 Si1 110.75(11) . . ?
N4A K2 Si1 113.0(3) . . ?
C16A K2 Si1 123.66(17) . . ?
N1 K2 K1 50.84(3) . . ?
N3 K2 K1 139.95(4) . . ?
N2 K2 K1 49.81(4) . . ?
N4 K2 K1 158.77(8) . . ?
N4A K2 K1 152.02(19) . . ?
C16A K2 K1 169.93(15) . . ?
Si1 K2 K1 64.831(15) . . ?
N1 K2 Si4 112.11(14) . . ?
N3 K2 Si4 108.55(11) . . ?
N2 K2 Si4 26.25(11) . . ?
Si1 K2 Si4 130.81(13) . . ?
K1 K2 Si4 65.98(13) . . ?
N1 K2 Si4A 112.4(3) . . ?
N3 K2 Si4A 109.7(3) . . ?
N2 K2 Si4A 25.1(3) . . ?
Si1 K2 Si4A 130.5(3) . . ?
K1 K2 Si4A 65.7(3) . . ?
N1 K2 Si3 102.85(4) . . ?
N3 K2 Si3 148.97(5) . . ?
N2 K2 Si3 23.12(3) . . ?
N4 K2 Si3 107.80(7) . . ?
N4A K2 Si3 100.0(2) . . ?
C16A K2 Si3 114.72(14) . . ?
Si1 K2 Si3 101.879(18) . . ?
K1 K2 Si3 55.910(13) . . ?
Si4 K2 Si3 46.69(11) . . ?
Si4A K2 Si3 45.3(3) . . ?
N8 K3 N7 100.75(5) . . ?
N8 K3 N12 130.62(5) . . ?
N7 K3 N12 113.33(5) . . ?
N8 K3 N11 115.47(5) . . ?
N7 K3 N11 133.57(5) . . ?
N12 K3 N11 63.43(5) . . ?
N8 K3 Si5 108.78(4) . . ?
N7 K3 Si5 27.88(3) . . ?
N12 K3 Si5 118.18(4) . . ?
N11 K3 Si5 108.73(4) . . ?
N8 K3 Si7 27.34(3) . . ?
N7 K3 Si7 110.12(4) . . ?
N12 K3 Si7 104.60(4) . . ?
N11 K3 Si7 115.42(4) . . ?
Si5 K3 Si7 128.58(2) . . ?
N8 K3 K4 50.98(3) . . ?
N7 K3 K4 49.78(4) . . ?
N12 K3 K4 145.24(4) . . ?
N11 K3 K4 151.32(4) . . ?
Si5 K3 K4 63.210(15) . . ?
Si7 K3 K4 65.387(15) . . ?
N8 K3 Si8A 23.71(11) . . ?
N7 K3 Si8A 103.59(16) . . ?
N12 K3 Si8A 141.12(15) . . ?
N11 K3 Si8A 99.46(15) . . ?
Si5 K3 Si8A 100.09(13) . . ?
Si7 K3 Si8A 48.87(10) . . ?
K4 K3 Si8A 58.17(16) . . ?
N8 K3 Si6 107.46(9) . . ?
N7 K3 Si6 22.21(9) . . ?
N12 K3 Si6 94.41(9) . . ?
N11 K3 Si6 136.37(9) . . ?
Si5 K3 Si6 46.92(9) . . ?
Si7 K3 Si6 106.10(9) . . ?
K4 K3 Si6 60.17(8) . . ?
N7 K4 N10 128.37(6) . . ?
N7 K4 N8 100.79(5) . . ?
N10 K4 N8 116.88(6) . . ?
N7 K4 N9 113.61(5) . . ?
N10 K4 N9 63.20(6) . . ?
N8 K4 N9 134.01(5) . . ?
N7 K4 K3 50.57(3) . . ?
N10 K4 K3 147.51(5) . . ?
N8 K4 K3 50.22(3) . . ?
N9 K4 K3 149.05(4) . . ?
N7 K4 Si8A 109.61(14) . . ?
N10 K4 Si8A 120.09(13) . . ?
N8 K4 Si8A 26.91(13) . . ?
N9 K4 Si8A 109.15(15) . . ?
K3 K4 Si8A 63.87(15) . . ?
N7 K4 Si6A 25.4(2) . . ?
N10 K4 Si6A 103.8(2) . . ?
N8 K4 Si6A 112.9(2) . . ?
N9 K4 Si6A 111.1(3) . . ?
K3 K4 Si6A 66.5(2) . . ?
N7 K4 Si8 113.38(6) . . ?
N10 K4 Si8 115.70(6) . . ?
N8 K4 Si8 25.53(6) . . ?
N9 K4 Si8 109.22(6) . . ?
K3 K4 Si8 66.38(5) . . ?
N7 K4 Si5 24.67(3) . . ?
N10 K4 Si5 139.03(5) . . ?
N8 K4 Si5 102.60(4) . . ?
N9 K4 Si5 97.40(4) . . ?
K3 K4 Si5 57.236(14) . . ?
Si8A K4 Si5 99.95(12) . . ?
Si6A K4 Si5 47.1(2) . . ?
Si8 K4 Si5 104.55(4) . . ?
N7 K4 Si6 24.14(8) . . ?
N10 K4 Si6 105.57(8) . . ?
N8 K4 Si6 110.27(9) . . ?
N9 K4 Si6 113.58(10) . . ?
K3 K4 Si6 63.90(8) . . ?
Si5 K4 Si6 46.72(8) . . ?
N7 K4 Si7 102.81(4) . . ?
N10 K4 Si7 100.09(4) . . ?
N8 K4 Si7 22.99(3) . . ?
N9 K4 Si7 142.78(4) . . ?
K3 K4 Si7 56.728(14) . . ?
Si8A K4 Si7 48.14(12) . . ?
Si6A K4 Si7 105.0(3) . . ?
Si8 K4 Si7 45.45(4) . . ?
Si5 K4 Si7 113.947(18) . . ?
Si6 K4 Si7 102.70(10) . . ?
N14 K5 N13 98.99(5) . . ?
N14 K5 N18 123.69(5) . . ?
N13 K5 N18 120.17(5) . . ?
N14 K5 N17 115.45(5) . . ?
N13 K5 N17 135.20(5) . . ?
N18 K5 N17 63.27(5) . . ?
N14 K5 Si12 25.62(3) . . ?
N13 K5 Si12 100.91(4) . . ?
N18 K5 Si12 136.06(4) . . ?
N17 K5 Si12 99.10(4) . . ?
N14 K5 K6 50.48(3) . . ?
N13 K5 K6 48.52(3) . . ?
N18 K5 K6 145.18(4) . . ?
N17 K5 K6 150.90(4) . . ?
Si12 K5 K6 57.188(14) . . ?
N14 K5 Si10 108.41(4) . . ?
N13 K5 Si10 25.51(3) . . ?
N18 K5 Si10 124.60(4) . . ?
N17 K5 Si10 111.66(4) . . ?
Si12 K5 Si10 99.121(18) . . ?
K6 K5 Si10 61.932(14) . . ?
N14 K5 Si9 103.4(2) . . ?
N13 K5 Si9 25.18(13) . . ?
N18 K5 Si9 98.91(16) . . ?
N17 K5 Si9 140.9(2) . . ?
Si12 K5 Si9 115.52(19) . . ?
K6 K5 Si9 58.34(19) . . ?
Si10 K5 Si9 47.94(13) . . ?
N14 K5 Si11 25.18(3) . . ?
N13 K5 Si11 112.08(4) . . ?
N18 K5 Si11 98.94(4) . . ?
N17 K5 Si11 111.03(4) . . ?
Si12 K5 Si11 47.471(16) . . ?
K6 K5 Si11 67.176(15) . . ?
Si10 K5 Si11 129.022(19) . . ?
Si9 K5 Si11 105.80(19) . . ?
N14 K5 Si9A 105.3(5) . . ?
N13 K5 Si9A 25.3(3) . . ?
N18 K5 Si9A 97.9(4) . . ?
N17 K5 Si9A 139.0(5) . . ?
Si12 K5 Si9A 117.2(5) . . ?
K6 K5 Si9A 60.0(5) . . ?
Si10 K5 Si9A 47.3(3) . . ?
Si11 K5 Si9A 107.6(5) . . ?
N13 K6 N16 133.38(5) . . ?
N13 K6 N14 98.19(5) . . ?
N16 K6 N14 111.74(5) . . ?
N13 K6 N15 118.70(5) . . ?
N16 K6 N15 62.86(5) . . ?
N14 K6 N15 133.61(5) . . ?
N13 K6 Si12 105.73(4) . . ?
N16 K6 Si12 117.61(4) . . ?
N14 K6 Si12 28.04(3) . . ?
N15 K6 Si12 109.40(4) . . ?
N13 K6 Si9 26.38(16) . . ?
N16 K6 Si9 108.81(18) . . ?
N14 K6 Si9 104.3(2) . . ?
N15 K6 Si9 121.41(19) . . ?
Si12 K6 Si9 122.4(2) . . ?
N13 K6 K5 49.67(3) . . ?
N16 K6 K5 144.34(4) . . ?
N14 K6 K5 48.53(3) . . ?
N15 K6 K5 152.73(4) . . ?
Si12 K6 K5 61.283(15) . . ?
Si9 K6 K5 61.14(19) . . ?
N13 K6 Si9A 25.2(4) . . ?
N16 K6 Si9A 110.0(4) . . ?
N14 K6 Si9A 104.0(5) . . ?
N15 K6 Si9A 121.5(5) . . ?
Si12 K6 Si9A 121.7(5) . . ?
K5 K6 Si9A 60.4(5) . . ?
N13 K6 Si10 23.58(3) . . ?
N16 K6 Si10 141.93(4) . . ?
N14 K6 Si10 104.07(4) . . ?
N15 K6 Si10 100.90(4) . . ?
Si12 K6 Si10 100.037(18) . . ?
Si9 K6 Si10 47.88(15) . . ?
K5 K6 Si10 59.227(14) . . ?
Si9A K6 Si10 46.8(4) . . ?
N1 Si1 C3A 113.0(8) . . ?
N1 Si1 C1 113.2(6) . . ?
N1 Si1 C1A 115.7(16) . . ?
C3A Si1 C1A 108.7(14) . . ?
N1 Si1 C2 119.1(4) . . ?
C1 Si1 C2 103.3(8) . . ?
N1 Si1 C2A 109.3(10) . . ?
C3A Si1 C2A 103.7(11) . . ?
C1A Si1 C2A 105.5(19) . . ?
N1 Si1 C3 111.1(3) . . ?
C1 Si1 C3 103.8(5) . . ?
C2 Si1 C3 104.8(3) . . ?
N1 Si1 K2 49.41(6) . . ?
C3A Si1 K2 67.5(8) . . ?
C1 Si1 K2 120.3(6) . . ?
C1A Si1 K2 115.1(14) . . ?
C2 Si1 K2 136.0(5) . . ?
C2A Si1 K2 139.3(13) . . ?
C3 Si1 K2 61.9(3) . . ?
N1 Si1 K1 42.41(6) . . ?
C3A Si1 K1 119.7(7) . . ?
C1 Si1 K1 74.5(6) . . ?
C1A Si1 K1 74.8(16) . . ?
C2 Si1 K1 148.9(3) . . ?
C2A Si1 K1 134.3(9) . . ?
C3 Si1 K1 105.9(2) . . ?
K2 Si1 K1 58.428(14) . . ?
N1 Si2 C5 111.42(10) . . ?
N1 Si2 C6 117.78(10) . . ?
C5 Si2 C6 104.11(13) . . ?
N1 Si2 C4 112.87(10) . . ?
C5 Si2 C4 104.86(12) . . ?
C6 Si2 C4 104.63(11) . . ?
N1 Si2 K1 56.04(6) . . ?
C5 Si2 K1 79.79(8) . . ?
C6 Si2 K1 173.80(9) . . ?
C4 Si2 K1 78.70(7) . . ?
Si2 N1 Si1 128.06(11) . . ?
Si2 N1 K2 123.68(8) . . ?
Si1 N1 K2 103.60(8) . . ?
Si2 N1 K1 95.15(7) . . ?
Si1 N1 K1 114.47(8) . . ?
K2 N1 K1 80.10(4) . . ?
Si4A N2 Si3 122.4(8) . . ?
Si3 N2 Si4 125.9(3) . . ?
Si4A N2 K1 123.7(8) . . ?
Si3 N2 K1 99.83(7) . . ?
Si4 N2 K1 121.9(3) . . ?
Si4A N2 K2 108.6(8) . . ?
Si3 N2 K2 115.05(8) . . ?
Si4 N2 K2 105.4(3) . . ?
K1 N2 K2 80.13(4) . . ?
N2 Si3 C8 110.96(10) . . ?
N2 Si3 C9 116.23(10) . . ?
C8 Si3 C9 104.52(11) . . ?
N2 Si3 C7 114.01(10) . . ?
C8 Si3 C7 104.60(12) . . ?
C9 Si3 C7 105.46(11) . . ?
N2 Si3 K1 52.30(6) . . ?
C8 Si3 K1 75.46(8) . . ?
C9 Si3 K1 165.61(8) . . ?
C7 Si3 K1 88.26(8) . . ?
N2 Si3 K2 41.84(6) . . ?
C8 Si3 K2 75.22(8) . . ?
C9 Si3 K2 106.76(8) . . ?
C7 Si3 K2 146.68(8) . . ?
K1 Si3 K2 59.059(14) . . ?
C24 N6 C22 111.02(18) . . ?
C24 N6 C23 108.72(18) . . ?
C22 N6 C23 109.01(17) . . ?
C24 N6 K1 110.51(12) . . ?
C22 N6 K1 106.88(12) . . ?
C23 N6 K1 110.69(13) . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C21 N5 C19 110.93(19) . . ?
C21 N5 C20 109.7(2) . . ?
C19 N5 C20 108.49(18) . . ?
C21 N5 K1 111.36(13) . . ?
C19 N5 K1 101.54(13) . . ?
C20 N5 K1 114.55(14) . . ?
Si5 N7 Si6 126.0(2) . . ?
Si5 N7 Si6A 125.2(6) . . ?
Si5 N7 K4 110.88(8) . . ?
Si6 N7 K4 112.8(2) . . ?
Si6A N7 K4 109.1(5) . . ?
Si5 N7 K3 99.59(7) . . ?
Si6 N7 K3 118.1(2) . . ?
Si6A N7 K3 123.3(6) . . ?
K4 N7 K3 79.65(4) . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C48 N12 C46 111.36(18) . . ?
C48 N12 C47 109.29(18) . . ?
C46 N12 C47 109.20(16) . . ?
C48 N12 K3 100.68(13) . . ?
C46 N12 K3 110.90(12) . . ?
C47 N12 K3 115.18(13) . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C40 N10 C41 111.4(2) . . ?
C40 N10 C42 109.6(2) . . ?
C41 N10 C42 109.5(2) . . ?
C40 N10 K4 113.88(14) . . ?
C41 N10 K4 95.56(14) . . ?
C42 N10 K4 116.14(17) . . ?
C45 N11 C43 111.36(19) . . ?
C45 N11 C44 109.7(2) . . ?
C43 N11 C44 108.56(19) . . ?
C45 N11 K3 111.82(13) . . ?
C43 N11 K3 97.39(14) . . ?
C44 N11 K3 117.39(14) . . ?
C38 N9 C39 111.71(19) . . ?
C38 N9 C37 108.60(19) . . ?
C39 N9 C37 108.99(19) . . ?
C38 N9 K4 99.30(13) . . ?
C39 N9 K4 110.07(13) . . ?
C37 N9 K4 117.87(14) . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si12 N14 Si11 125.19(10) . . ?
Si12 N14 K5 108.10(8) . . ?
Si11 N14 K5 109.72(8) . . ?
Si12 N14 K6 97.96(7) . . ?
Si11 N14 K6 125.82(8) . . ?
K5 N14 K6 80.99(4) . . ?
C71 N18 C70 111.39(18) . . ?
C71 N18 C72 109.03(18) . . ?
C70 N18 C72 108.80(17) . . ?
C71 N18 K5 96.91(13) . . ?
C70 N18 K5 112.05(12) . . ?
C72 N18 K5 118.11(13) . . ?
C67 N17 C69 110.83(18) . . ?
C67 N17 C68 108.77(18) . . ?
C69 N17 C68 109.07(18) . . ?
C67 N17 K5 101.82(13) . . ?
C69 N17 K5 110.39(12) . . ?
C68 N17 K5 115.74(13) . . ?
C64 N16 C66 111.5(2) . . ?
C64 N16 C65 109.43(19) . . ?
C66 N16 C65 109.5(2) . . ?
C64 N16 K6 115.11(13) . . ?
C66 N16 K6 95.07(13) . . ?
C65 N16 K6 115.37(15) . . ?
C62 N15 C63 110.7(2) . . ?
C62 N15 C61 109.0(2) . . ?
C63 N15 C61 109.39(19) . . ?
C62 N15 K6 104.90(15) . . ?
C63 N15 K6 107.50(13) . . ?
C61 N15 K6 115.33(14) . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 C22 114.29(19) . . ?
N5 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
N5 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
N6 C22 C21 113.65(18) . . ?
N6 C22 H22A 108.8 . . ?
C21 C22 H22A 108.8 . . ?
N6 C22 H22B 108.8 . . ?
C21 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
N6 C23 H23A 109.5 . . ?
N6 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N6 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N7 Si5 C30 117.58(10) . . ?
N7 Si5 C29 113.41(10) . . ?
C30 Si5 C29 105.09(11) . . ?
N7 Si5 C28 110.38(10) . . ?
C30 Si5 C28 105.22(12) . . ?
C29 Si5 C28 103.99(13) . . ?
N7 Si5 K3 52.53(6) . . ?
C30 Si5 K3 168.99(8) . . ?
C29 Si5 K3 77.57(8) . . ?
C28 Si5 K3 84.16(9) . . ?
N7 Si5 K4 44.46(6) . . ?
C30 Si5 K4 118.20(9) . . ?
C29 Si5 K4 136.66(8) . . ?
C28 Si5 K4 67.80(8) . . ?
K3 Si5 K4 59.554(14) . . ?
N6 C24 H24A 109.5 . . ?
N6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N8 Si7 C32 110.61(11) . . ?
N8 Si7 C33 116.92(10) . . ?
C32 Si7 C33 103.71(12) . . ?
N8 Si7 C31 114.07(10) . . ?
C32 Si7 C31 105.08(14) . . ?
C33 Si7 C31 105.32(12) . . ?
N8 Si7 K3 51.02(6) . . ?
C32 Si7 K3 77.73(8) . . ?
C33 Si7 K3 166.11(8) . . ?
C31 Si7 K3 87.39(9) . . ?
N8 Si7 K4 41.94(6) . . ?
C32 Si7 K4 73.61(9) . . ?
C33 Si7 K4 108.91(8) . . ?
C31 Si7 K4 145.04(9) . . ?
K3 Si7 K4 57.885(14) . . ?
N13 Si10 C52 112.39(9) . . ?
N13 Si10 C54 113.51(10) . . ?
C52 Si10 C54 105.50(11) . . ?
N13 Si10 C53 115.78(10) . . ?
C52 Si10 C53 105.21(11) . . ?
C54 Si10 C53 103.44(12) . . ?
N13 Si10 K5 47.03(6) . . ?
C52 Si10 K5 67.70(7) . . ?
C54 Si10 K5 113.19(9) . . ?
C53 Si10 K5 143.31(9) . . ?
N13 Si10 K6 41.89(6) . . ?
C52 Si10 K6 118.31(8) . . ?
C54 Si10 K6 72.37(8) . . ?
C53 Si10 K6 135.96(8) . . ?
K5 Si10 K6 58.841(13) . . ?
Si5 C28 H28A 109.5 . . ?
Si5 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si5 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N14 Si11 C57 112.59(10) . . ?
N14 Si11 C56 114.78(11) . . ?
C57 Si11 C56 105.63(13) . . ?
N14 Si11 C55 113.42(10) . . ?
C57 Si11 C55 103.70(12) . . ?
C56 Si11 C55 105.76(12) . . ?
N14 Si11 K5 45.10(6) . . ?
C57 Si11 K5 87.96(9) . . ?
C56 Si11 K5 159.74(9) . . ?
C55 Si11 K5 84.89(8) . . ?
Si5 C29 H29A 109.5 . . ?
Si5 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si5 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N14 Si12 C58 117.08(10) . . ?
N14 Si12 C60 113.58(10) . . ?
C58 Si12 C60 104.83(12) . . ?
N14 Si12 C59 110.34(10) . . ?
C58 Si12 C59 104.36(12) . . ?
C60 Si12 C59 105.66(12) . . ?
N14 Si12 K6 54.00(6) . . ?
C58 Si12 K6 170.80(8) . . ?
C60 Si12 K6 78.95(8) . . ?
C59 Si12 K6 82.33(8) . . ?
N14 Si12 K5 46.29(6) . . ?
C58 Si12 K5 114.96(9) . . ?
C60 Si12 K5 140.19(9) . . ?
C59 Si12 K5 66.50(8) . . ?
K6 Si12 K5 61.530(15) . . ?
Si7 C31 H31A 109.5 . . ?
Si7 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si7 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si7 C32 H32A 109.5 . . ?
Si7 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si7 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si7 C33 H33A 109.5 . . ?
Si7 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si7 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N9 C37 H37A 109.5 . . ?
N9 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N9 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N9 C38 H38A 109.5 . . ?
N9 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N9 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N9 C39 C40 115.0(2) . . ?
N9 C39 H39A 108.5 . . ?
C40 C39 H39A 108.5 . . ?
N9 C39 H39B 108.5 . . ?
C40 C39 H39B 108.5 . . ?
H39A C39 H39B 107.5 . . ?
N10 C40 C39 114.8(2) . . ?
N10 C40 H40A 108.6 . . ?
C39 C40 H40A 108.6 . . ?
N10 C40 H40B 108.6 . . ?
C39 C40 H40B 108.6 . . ?
H40A C40 H40B 107.5 . . ?
N10 C41 H41A 109.5 . . ?
N10 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N10 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N10 C42 H42A 109.5 . . ?
N10 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N10 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N11 C43 H43A 109.5 . . ?
N11 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N11 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N11 C44 H44A 109.5 . . ?
N11 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N11 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N11 C45 C46 114.58(19) . . ?
N11 C45 H45A 108.6 . . ?
C46 C45 H45A 108.6 . . ?
N11 C45 H45B 108.6 . . ?
C46 C45 H45B 108.6 . . ?
H45A C45 H45B 107.6 . . ?
N12 C46 C45 113.95(18) . . ?
N12 C46 H46A 108.8 . . ?
C45 C46 H46A 108.8 . . ?
N12 C46 H46B 108.8 . . ?
C45 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
N12 C47 H47A 109.5 . . ?
N12 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N12 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N12 C48 H48A 109.5 . . ?
N12 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N12 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si10 C52 H52A 109.5 . . ?
Si10 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si10 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si10 C53 H53A 109.5 . . ?
Si10 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si10 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si10 C54 H54A 109.5 . . ?
Si10 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si10 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si11 C55 H55A 109.5 . . ?
Si11 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si11 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si11 C56 H56A 109.5 . . ?
Si11 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si11 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si11 C57 H57A 109.5 . . ?
Si11 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
Si11 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si12 C58 H58A 109.5 . . ?
Si12 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si12 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si12 C59 H59A 109.5 . . ?
Si12 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
Si12 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si12 C60 H60A 109.5 . . ?
Si12 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
Si12 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N15 C61 H61A 109.5 . . ?
N15 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N15 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N15 C62 H62A 109.5 . . ?
N15 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N15 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N15 C63 C64 115.0(2) . . ?
N15 C63 H63A 108.5 . . ?
C64 C63 H63A 108.5 . . ?
N15 C63 H63B 108.5 . . ?
C64 C63 H63B 108.5 . . ?
H63A C63 H63B 107.5 . . ?
N16 C64 C63 114.02(19) . . ?
N16 C64 H64A 108.7 . . ?
C63 C64 H64A 108.7 . . ?
N16 C64 H64B 108.7 . . ?
C63 C64 H64B 108.7 . . ?
H64A C64 H64B 107.6 . . ?
N16 C65 H65A 109.5 . . ?
N16 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N16 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N16 C66 H66A 109.5 . . ?
N16 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N16 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
N17 C67 H67A 109.5 . . ?
N17 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N17 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N17 C68 H68A 109.5 . . ?
N17 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N17 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
N17 C69 C70 114.77(18) . . ?
N17 C69 H69A 108.6 . . ?
C70 C69 H69A 108.6 . . ?
N17 C69 H69B 108.6 . . ?
C70 C69 H69B 108.6 . . ?
H69A C69 H69B 107.6 . . ?
N18 C70 C69 114.05(17) . . ?
N18 C70 H70A 108.7 . . ?
C69 C70 H70A 108.7 . . ?
N18 C70 H70B 108.7 . . ?
C69 C70 H70B 108.7 . . ?
H70A C70 H70B 107.6 . . ?
N18 C71 H71A 109.5 . . ?
N18 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N18 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N18 C72 H72A 109.5 . . ?
N18 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N18 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
Si5 C30 H30A 109.5 . . ?
Si5 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si5 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C2A H2A1 109.5 . . ?
Si1 C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
Si1 C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
Si1 C1A H1A1 109.5 . . ?
Si1 C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
Si1 C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
Si1 C3A H3A1 109.5 . . ?
Si1 C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
Si1 C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
N2 Si4 C12 113.1(6) . . ?
N2 Si4 C11 112.6(5) . . ?
C12 Si4 C11 106.0(5) . . ?
N2 Si4 C10 112.1(6) . . ?
C12 Si4 C10 101.4(7) . . ?
C11 Si4 C10 110.9(4) . . ?
N2 Si4 K2 48.3(2) . . ?
C12 Si4 K2 84.5(5) . . ?
C11 Si4 K2 85.7(4) . . ?
C10 Si4 K2 159.5(5) . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 Si4A C12A 116.2(15) . . ?
N2 Si4A C11A 111.7(15) . . ?
C12A Si4A C11A 97.9(13) . . ?
N2 Si4A C10A 121.7(17) . . ?
C12A Si4A C10A 117.3(19) . . ?
C11A Si4A C10A 81.9(13) . . ?
N2 Si4A K2 46.3(5) . . ?
C12A Si4A K2 77.3(13) . . ?
C11A Si4A K2 94.8(11) . . ?
C10A Si4A K2 165.2(16) . . ?
Si4A C10A H10D 109.5 . . ?
Si4A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
Si4A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
Si4A C11A H11D 109.5 . . ?
Si4A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
Si4A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
Si4A C12A H12D 109.5 . . ?
Si4A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
Si4A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C15 N3 C14 117.1(2) . . ?
C15 N3 C13 101.9(2) . . ?
C14 N3 C13 108.1(2) . . ?
C14 N3 C15A 96.0(4) . . ?
C13 N3 C15A 129.4(4) . . ?
C15 N3 K2 116.42(18) . . ?
C14 N3 K2 102.01(14) . . ?
C13 N3 K2 111.35(16) . . ?
C15A N3 K2 105.9(4) . . ?
N3 C15 C16 110.2(3) . . ?
N3 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
N3 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
N4 C16 C15 114.5(4) . . ?
N4 C16 H16A 108.6 . . ?
C15 C16 H16A 108.6 . . ?
N4 C16 H16B 108.6 . . ?
C15 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
C17 N4 C18 108.4(7) . . ?
C17 N4 C16 111.7(4) . . ?
C18 N4 C16 104.1(8) . . ?
C17 N4 K2 95.9(4) . . ?
C18 N4 K2 124.3(4) . . ?
C16 N4 K2 112.1(4) . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C15A C16A 115.2(7) . . ?
N3 C15A H15C 108.5 . . ?
C16A C15A H15C 108.5 . . ?
N3 C15A H15D 108.5 . . ?
C16A C15A H15D 108.5 . . ?
H15C C15A H15D 107.5 . . ?
N4A C16A C15A 114.8(9) . . ?
N4A C16A K2 55.3(10) . . ?
C15A C16A K2 77.6(5) . . ?
N4A C16A H16C 108.6 . . ?
C15A C16A H16C 108.6 . . ?
K2 C16A H16C 163.1 . . ?
N4A C16A H16D 108.6 . . ?
C15A C16A H16D 108.6 . . ?
K2 C16A H16D 84.4 . . ?
H16C C16A H16D 107.5 . . ?
C16A N4A C17A 112.7(10) . . ?
C16A N4A C18A 122(2) . . ?
C17A N4A C18A 107.8(19) . . ?
C16A N4A K2 100.8(11) . . ?
C17A N4A K2 101.3(11) . . ?
C18A N4A K2 110.2(12) . . ?
N4A C17A H17D 109.5 . . ?
N4A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
N4A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
N4A C18A H18D 109.5 . . ?
N4A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
N4A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
N7 Si6 C25 112.5(5) . . ?
N7 Si6 C27 111.8(4) . . ?
C25 Si6 C27 105.0(6) . . ?
N7 Si6 C26 114.4(3) . . ?
C25 Si6 C26 106.1(4) . . ?
C27 Si6 C26 106.3(3) . . ?
N7 Si6 K4 43.11(15) . . ?
C25 Si6 K4 89.3(4) . . ?
C27 Si6 K4 85.0(3) . . ?
C26 Si6 K4 157.3(3) . . ?
N7 Si6 K3 39.72(15) . . ?
C25 Si6 K3 76.8(5) . . ?
C27 Si6 K3 140.9(3) . . ?
C26 Si6 K3 110.6(2) . . ?
K4 Si6 K3 55.92(6) . . ?
Si6 C25 H25A 109.5 . . ?
Si6 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si6 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si6 C26 H26A 109.5 . . ?
Si6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si6 C27 H27A 109.5 . . ?
Si6 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si6 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N7 Si6A C25A 113.7(14) . . ?
N7 Si6A C27A 114.1(10) . . ?
C25A Si6A C27A 99.3(15) . . ?
N7 Si6A C26A 118.2(9) . . ?
C25A Si6A C26A 102.4(11) . . ?
C27A Si6A C26A 106.9(9) . . ?
N7 Si6A K4 45.5(4) . . ?
C25A Si6A K4 99.4(11) . . ?
C27A Si6A K4 75.0(7) . . ?
C26A Si6A K4 157.4(8) . . ?
Si6A C25A H25D 109.5 . . ?
Si6A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
Si6A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
Si6A C26A H26D 109.5 . . ?
Si6A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
Si6A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
Si6A C27A H27D 109.5 . . ?
Si6A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
Si6A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
Si7 N8 Si8A 132.5(3) . . ?
Si7 N8 Si8 122.39(13) . . ?
Si7 N8 K3 101.64(7) . . ?
Si8A N8 K3 113.6(3) . . ?
Si8 N8 K3 123.87(12) . . ?
Si7 N8 K4 115.06(8) . . ?
Si8A N8 K4 102.6(3) . . ?
Si8 N8 K4 107.42(14) . . ?
K3 N8 K4 78.80(4) . . ?
N8 Si8 C36 113.4(4) . . ?
N8 Si8 C34 118.8(3) . . ?
C36 Si8 C34 101.5(3) . . ?
N8 Si8 C35 112.3(2) . . ?
C36 Si8 C35 105.9(4) . . ?
C34 Si8 C35 103.4(3) . . ?
N8 Si8 K4 47.05(10) . . ?
C36 Si8 K4 73.4(3) . . ?
C34 Si8 K4 154.23(19) . . ?
C35 Si8 K4 102.3(2) . . ?
Si8 C34 H34A 109.5 . . ?
Si8 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si8 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si8 C35 H35A 109.1 . . ?
Si8 C35 H35B 109.1 . . ?
H35A C35 H35B 109.5 . . ?
Si8 C35 H35C 110.2 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si8 C36 H36A 109.5 . . ?
Si8 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si8 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N8 Si8A C35A 116.5(7) . . ?
N8 Si8A C36A 112.1(11) . . ?
C35A Si8A C36A 100.1(11) . . ?
N8 Si8A C34A 109.7(8) . . ?
C35A Si8A C34A 103.3(8) . . ?
C36A Si8A C34A 114.9(11) . . ?
N8 Si8A K4 50.4(3) . . ?
C35A Si8A K4 100.3(6) . . ?
C36A Si8A K4 69.0(9) . . ?
C34A Si8A K4 154.8(6) . . ?
N8 Si8A K3 42.7(2) . . ?
C35A Si8A K3 73.8(7) . . ?
C36A Si8A K3 123.7(9) . . ?
C34A Si8A K3 121.1(7) . . ?
K4 Si8A K3 57.96(11) . . ?
Si8A C34A H34D 109.5 . . ?
Si8A C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
Si8A C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
Si8A C35A H35D 111.3 . . ?
Si8A C35A H35E 109.3 . . ?
H35D C35A H35E 109.5 . . ?
Si8A C35A H35F 107.8 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
Si8A C36A H36D 109.5 . . ?
Si8A C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
Si8A C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
Si9 N13 Si10 129.3(4) . . ?
Si10 N13 Si9A 126.0(10) . . ?
Si9 N13 K6 105.3(5) . . ?
Si10 N13 K6 114.53(8) . . ?
Si9A N13 K6 109.6(12) . . ?
Si9 N13 K5 108.1(4) . . ?
Si10 N13 K5 107.46(7) . . ?
Si9A N13 K5 108.2(10) . . ?
K6 N13 K5 81.81(4) . . ?
N13 Si9 C50 113.6(9) . . ?
N13 Si9 C51 109.9(7) . . ?
C50 Si9 C51 103.0(10) . . ?
N13 Si9 C49 116.7(8) . . ?
C50 Si9 C49 105.3(6) . . ?
C51 Si9 C49 107.4(9) . . ?
N13 Si9 K6 48.3(3) . . ?
C50 Si9 K6 86.2(6) . . ?
C51 Si9 K6 79.0(4) . . ?
C49 Si9 K6 164.7(6) . . ?
N13 Si9 K5 46.7(3) . . ?
C50 Si9 K5 146.6(6) . . ?
C51 Si9 K5 69.9(6) . . ?
C49 Si9 K5 107.9(6) . . ?
K6 Si9 K5 60.52(11) . . ?
Si9 C49 H49A 109.5 . . ?
Si9 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si9 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si9 C50 H50A 109.5 . . ?
Si9 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si9 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si9 C51 H51A 109.5 . . ?
Si9 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si9 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N13 Si9A C50A 119(2) . . ?
N13 Si9A C51A 113.7(18) . . ?
C50A Si9A C51A 106(3) . . ?
N13 Si9A C49A 114(2) . . ?
C50A Si9A C49A 105.7(16) . . ?
C51A Si9A C49A 97(2) . . ?
N13 Si9A K6 45.2(8) . . ?
C50A Si9A K6 94.5(15) . . ?
C51A Si9A K6 87.2(12) . . ?
C49A Si9A K6 157.2(16) . . ?
N13 Si9A K5 46.5(7) . . ?
C50A Si9A K5 153.8(16) . . ?
C51A Si9A K5 72.1(15) . . ?
C49A Si9A K5 100.5(17) . . ?
K6 Si9A K5 59.6(3) . . ?
Si9A C49A H49D 109.5 . . ?
Si9A C49A H49E 109.5 . . ?
H49D C49A H49E 109.5 . . ?
Si9A C49A H49F 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
Si9A C50A H50D 109.5 . . ?
Si9A C50A H50E 109.5 . . ?
H50D C50A H50E 109.5 . . ?
Si9A C50A H50F 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 109.5 . . ?
Si9A C51A H51D 109.5 . . ?
Si9A C51A H51E 109.5 . . ?
H51D C51A H51E 109.5 . . ?
Si9A C51A H51F 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?

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
C5 Si2 N1 Si1 -172.81(13) . . . . ?
C6 Si2 N1 Si1 -52.64(18) . . . . ?
C4 Si2 N1 Si1 69.51(16) . . . . ?
K1 Si2 N1 Si1 126.78(15) . . . . ?
C5 Si2 N1 K2 -21.11(14) . . . . ?
C6 Si2 N1 K2 99.06(13) . . . . ?
C4 Si2 N1 K2 -138.79(11) . . . . ?
K1 Si2 N1 K2 -81.52(8) . . . . ?
C5 Si2 N1 K1 60.41(11) . . . . ?
C6 Si2 N1 K1 -179.42(11) . . . . ?
C4 Si2 N1 K1 -57.27(11) . . . . ?
C3A Si1 N1 Si2 131.8(6) . . . . ?
C1 Si1 N1 Si2 -93.1(5) . . . . ?
C1A Si1 N1 Si2 -102.0(13) . . . . ?
C2 Si1 N1 Si2 28.7(5) . . . . ?
C2A Si1 N1 Si2 16.8(13) . . . . ?
C3 Si1 N1 Si2 150.6(2) . . . . ?
K2 Si1 N1 Si2 156.05(16) . . . . ?
K1 Si1 N1 Si2 -118.78(16) . . . . ?
C3A Si1 N1 K2 -24.3(6) . . . . ?
C1 Si1 N1 K2 110.9(5) . . . . ?
C1A Si1 N1 K2 101.9(13) . . . . ?
C2 Si1 N1 K2 -127.4(5) . . . . ?
C2A Si1 N1 K2 -139.2(13) . . . . ?
C3 Si1 N1 K2 -5.5(2) . . . . ?
K1 Si1 N1 K2 85.16(8) . . . . ?
C3A Si1 N1 K1 -109.5(6) . . . . ?
C1 Si1 N1 K1 25.7(5) . . . . ?
C1A Si1 N1 K1 16.8(13) . . . . ?
C2 Si1 N1 K1 147.5(5) . . . . ?
C2A Si1 N1 K1 135.6(13) . . . . ?
C3 Si1 N1 K1 -90.6(2) . . . . ?
K2 Si1 N1 K1 -85.16(8) . . . . ?
Si4A N2 Si3 C8 -168.6(9) . . . . ?
Si4 N2 Si3 C8 -167.6(4) . . . . ?
K1 N2 Si3 C8 50.51(11) . . . . ?
K2 N2 Si3 C8 -33.12(13) . . . . ?
Si4A N2 Si3 C9 -49.4(9) . . . . ?
Si4 N2 Si3 C9 -48.4(4) . . . . ?
K1 N2 Si3 C9 169.72(9) . . . . ?
K2 N2 Si3 C9 86.09(12) . . . . ?
Si4A N2 Si3 C7 73.6(9) . . . . ?
Si4 N2 Si3 C7 74.6(4) . . . . ?
K1 N2 Si3 C7 -67.28(11) . . . . ?
K2 N2 Si3 C7 -150.91(10) . . . . ?
Si4A N2 Si3 K1 140.9(9) . . . . ?
Si4 N2 Si3 K1 141.9(4) . . . . ?
K2 N2 Si3 K1 -83.63(7) . . . . ?
Si4A N2 Si3 K2 -135.5(9) . . . . ?
Si4 N2 Si3 K2 -134.4(4) . . . . ?
K1 N2 Si3 K2 83.63(7) . . . . ?
C19 N5 C21 C22 -75.4(2) . . . . ?
C20 N5 C21 C22 164.8(2) . . . . ?
K1 N5 C21 C22 36.9(2) . . . . ?
C24 N6 C22 C21 -67.3(2) . . . . ?
C23 N6 C22 C21 172.9(2) . . . . ?
K1 N6 C22 C21 53.3(2) . . . . ?
N5 C21 C22 N6 -65.6(3) . . . . ?
Si6 N7 Si5 C30 -38.8(3) . . . . ?
Si6A N7 Si5 C30 -31.0(7) . . . . ?
K4 N7 Si5 C30 103.24(12) . . . . ?
K3 N7 Si5 C30 -174.26(10) . . . . ?
Si6 N7 Si5 C29 84.3(3) . . . . ?
Si6A N7 Si5 C29 92.1(7) . . . . ?
K4 N7 Si5 C29 -133.65(10) . . . . ?
K3 N7 Si5 C29 -51.15(11) . . . . ?
Si6 N7 Si5 C28 -159.5(3) . . . . ?
Si6A N7 Si5 C28 -151.7(7) . . . . ?
K4 N7 Si5 C28 -17.43(13) . . . . ?
K3 N7 Si5 C28 65.08(12) . . . . ?
Si6 N7 Si5 K3 135.4(3) . . . . ?
Si6A N7 Si5 K3 143.2(7) . . . . ?
K4 N7 Si5 K3 -82.50(7) . . . . ?
Si6 N7 Si5 K4 -142.1(3) . . . . ?
Si6A N7 Si5 K4 -134.3(7) . . . . ?
K3 N7 Si5 K4 82.50(7) . . . . ?
Si12 N14 Si11 C57 -166.94(13) . . . . ?
K5 N14 Si11 C57 62.03(13) . . . . ?
K6 N14 Si11 C57 -31.04(15) . . . . ?
Si12 N14 Si11 C56 -46.05(17) . . . . ?
K5 N14 Si11 C56 -177.08(11) . . . . ?
K6 N14 Si11 C56 89.85(14) . . . . ?
Si12 N14 Si11 C55 75.68(16) . . . . ?
K5 N14 Si11 C55 -55.34(12) . . . . ?
K6 N14 Si11 C55 -148.42(11) . . . . ?
Si12 N14 Si11 K5 131.03(16) . . . . ?
K6 N14 Si11 K5 -93.07(10) . . . . ?
Si11 N14 Si12 C58 -32.05(17) . . . . ?
K5 N14 Si12 C58 99.61(12) . . . . ?
K6 N14 Si12 C58 -177.32(10) . . . . ?
Si11 N14 Si12 C60 90.42(15) . . . . ?
K5 N14 Si12 C60 -137.93(11) . . . . ?
K6 N14 Si12 C60 -54.85(12) . . . . ?
Si11 N14 Si12 C59 -151.17(13) . . . . ?
K5 N14 Si12 C59 -19.51(12) . . . . ?
K6 N14 Si12 C59 63.57(10) . . . . ?
Si11 N14 Si12 K6 145.27(15) . . . . ?
K5 N14 Si12 K6 -83.07(6) . . . . ?
Si11 N14 Si12 K5 -131.66(15) . . . . ?
K6 N14 Si12 K5 83.07(6) . . . . ?
C38 N9 C39 C40 -64.3(3) . . . . ?
C37 N9 C39 C40 175.7(2) . . . . ?
K4 N9 C39 C40 45.0(2) . . . . ?
C41 N10 C40 C39 -69.4(3) . . . . ?
C42 N10 C40 C39 169.3(2) . . . . ?
K4 N10 C40 C39 37.3(3) . . . . ?
N9 C39 C40 N10 -58.4(3) . . . . ?
C43 N11 C45 C46 -69.2(3) . . . . ?
C44 N11 C45 C46 170.6(2) . . . . ?
K3 N11 C45 C46 38.6(2) . . . . ?
C48 N12 C46 C45 -64.1(2) . . . . ?
C47 N12 C46 C45 175.1(2) . . . . ?
K3 N12 C46 C45 47.2(2) . . . . ?
N11 C45 C46 N12 -60.9(3) . . . . ?
C62 N15 C63 C64 -64.0(3) . . . . ?
C61 N15 C63 C64 175.9(2) . . . . ?
K6 N15 C63 C64 50.0(2) . . . . ?
C66 N16 C64 C63 -72.3(3) . . . . ?
C65 N16 C64 C63 166.4(2) . . . . ?
K6 N16 C64 C63 34.5(2) . . . . ?
N15 C63 C64 N16 -60.7(3) . . . . ?
C67 N17 C69 C70 -69.3(2) . . . . ?
C68 N17 C69 C70 170.96(18) . . . . ?
K5 N17 C69 C70 42.7(2) . . . . ?
C71 N18 C70 C69 -63.5(2) . . . . ?
C72 N18 C70 C69 176.25(19) . . . . ?
K5 N18 C70 C69 43.8(2) . . . . ?
N17 C69 C70 N18 -61.7(3) . . . . ?
Si4A N2 Si4 C12 93(18) . . . . ?
Si3 N2 Si4 C12 79.1(6) . . . . ?
K1 N2 Si4 C12 -146.6(4) . . . . ?
K2 N2 Si4 C12 -58.8(6) . . . . ?
Si4A N2 Si4 C11 -147(18) . . . . ?
Si3 N2 Si4 C11 -160.8(3) . . . . ?
K1 N2 Si4 C11 -26.5(6) . . . . ?
K2 N2 Si4 C11 61.4(5) . . . . ?
Si4A N2 Si4 C10 -21(17) . . . . ?
Si3 N2 Si4 C10 -34.8(7) . . . . ?
K1 N2 Si4 C10 99.5(6) . . . . ?
K2 N2 Si4 C10 -172.7(5) . . . . ?
Si4A N2 Si4 K2 152(18) . . . . ?
Si3 N2 Si4 K2 137.9(3) . . . . ?
K1 N2 Si4 K2 -87.8(2) . . . . ?
Si3 N2 Si4A C12A 101.8(14) . . . . ?
Si4 N2 Si4A C12A -65(17) . . . . ?
K1 N2 Si4A C12A -126.5(12) . . . . ?
K2 N2 Si4A C12A -36.1(16) . . . . ?
Si3 N2 Si4A C11A -147.0(10) . . . . ?
Si4 N2 Si4A C11A 47(17) . . . . ?
K1 N2 Si4A C11A -15.3(17) . . . . ?
K2 N2 Si4A C11A 75.1(13) . . . . ?
Si3 N2 Si4A C10A -53(2) . . . . ?
Si4 N2 Si4A C10A 141(19) . . . . ?
K1 N2 Si4A C10A 78.6(19) . . . . ?
K2 N2 Si4A C10A 169.0(15) . . . . ?
Si3 N2 Si4A K2 137.9(7) . . . . ?
Si4 N2 Si4A K2 -28(18) . . . . ?
K1 N2 Si4A K2 -90.4(6) . . . . ?
C14 N3 C15 C16 -71.8(4) . . . . ?
C13 N3 C15 C16 170.6(3) . . . . ?
C15A N3 C15 C16 -25.2(8) . . . . ?
K2 N3 C15 C16 49.2(4) . . . . ?
N3 C15 C16 N4 -58.8(5) . . . . ?
C15 C16 N4 C17 -68.7(7) . . . . ?
C15 C16 N4 C18 174.6(5) . . . . ?
C15 C16 N4 K2 37.7(4) . . . . ?
C15 N3 C15A C16A 71.5(10) . . . . ?
C14 N3 C15A C16A -149.0(8) . . . . ?
C13 N3 C15A C16A 91.6(9) . . . . ?
K2 N3 C15A C16A -44.7(9) . . . . ?
N3 C15A C16A N4A 75.5(15) . . . . ?
N3 C15A C16A K2 33.5(6) . . . . ?
C15A C16A N4A C17A -159.8(13) . . . . ?
K2 C16A N4A C17A -107.2(18) . . . . ?
C15A C16A N4A C18A 70(2) . . . . ?
K2 C16A N4A C18A 122.2(19) . . . . ?
C15A C16A N4A K2 -52.6(11) . . . . ?
Si5 N7 Si6 C25 -156.1(5) . . . . ?
Si6A N7 Si6 C25 119(7) . . . . ?
K4 N7 Si6 C25 62.4(5) . . . . ?
K3 N7 Si6 C25 -27.8(6) . . . . ?
Si5 N7 Si6 C27 85.9(4) . . . . ?
Si6A N7 Si6 C27 1(7) . . . . ?
K4 N7 Si6 C27 -55.5(4) . . . . ?
K3 N7 Si6 C27 -145.7(3) . . . . ?
Si5 N7 Si6 C26 -34.9(5) . . . . ?
Si6A N7 Si6 C26 -120(7) . . . . ?
K4 N7 Si6 C26 -176.4(3) . . . . ?
K3 N7 Si6 C26 93.4(4) . . . . ?
Si5 N7 Si6 K4 141.5(3) . . . . ?
Si6A N7 Si6 K4 56(7) . . . . ?
K3 N7 Si6 K4 -90.17(17) . . . . ?
Si5 N7 Si6 K3 -128.4(3) . . . . ?
Si6A N7 Si6 K3 147(7) . . . . ?
K4 N7 Si6 K3 90.17(17) . . . . ?
Si5 N7 Si6A C25A -145.5(12) . . . . ?
Si6 N7 Si6A C25A -46(7) . . . . ?
K4 N7 Si6A C25A 79.6(13) . . . . ?
K3 N7 Si6A C25A -10.5(15) . . . . ?
Si5 N7 Si6A C27A 101.6(10) . . . . ?
Si6 N7 Si6A C27A -159(8) . . . . ?
K4 N7 Si6A C27A -33.3(12) . . . . ?
K3 N7 Si6A C27A -123.4(9) . . . . ?
Si5 N7 Si6A C26A -25.4(13) . . . . ?
Si6 N7 Si6A C26A 74(7) . . . . ?
K4 N7 Si6A C26A -160.3(8) . . . . ?
K3 N7 Si6A C26A 109.7(10) . . . . ?
Si5 N7 Si6A K4 134.9(6) . . . . ?
Si6 N7 Si6A K4 -126(7) . . . . ?
K3 N7 Si6A K4 -90.0(4) . . . . ?
C32 Si7 N8 Si8A -168.6(5) . . . . ?
C33 Si7 N8 Si8A -50.3(5) . . . . ?
C31 Si7 N8 Si8A 73.2(5) . . . . ?
K3 Si7 N8 Si8A 138.0(5) . . . . ?
K4 Si7 N8 Si8A -139.1(5) . . . . ?
C32 Si7 N8 Si8 -163.1(2) . . . . ?
C33 Si7 N8 Si8 -44.7(2) . . . . ?
C31 Si7 N8 Si8 78.8(2) . . . . ?
K3 Si7 N8 Si8 143.6(2) . . . . ?
K4 Si7 N8 Si8 -133.5(2) . . . . ?
C32 Si7 N8 K3 53.37(12) . . . . ?
C33 Si7 N8 K3 171.73(9) . . . . ?
C31 Si7 N8 K3 -64.81(12) . . . . ?
K4 Si7 N8 K3 82.96(7) . . . . ?
C32 Si7 N8 K4 -29.58(14) . . . . ?
C33 Si7 N8 K4 88.78(12) . . . . ?
C31 Si7 N8 K4 -147.77(11) . . . . ?
K3 Si7 N8 K4 -82.96(7) . . . . ?
Si7 N8 Si8 C36 102.5(3) . . . . ?
Si8A N8 Si8 C36 -100(3) . . . . ?
K3 N8 Si8 C36 -122.0(2) . . . . ?
K4 N8 Si8 C36 -34.0(2) . . . . ?
Si7 N8 Si8 C34 -16.7(3) . . . . ?
Si8A N8 Si8 C34 141(3) . . . . ?
K3 N8 Si8 C34 118.8(2) . . . . ?
K4 N8 Si8 C34 -153.2(2) . . . . ?
Si7 N8 Si8 C35 -137.4(3) . . . . ?
Si8A N8 Si8 C35 20(2) . . . . ?
K3 N8 Si8 C35 -1.9(4) . . . . ?
K4 N8 Si8 C35 86.1(3) . . . . ?
Si7 N8 Si8 K4 136.45(18) . . . . ?
Si8A N8 Si8 K4 -66(3) . . . . ?
K3 N8 Si8 K4 -88.02(12) . . . . ?
Si7 N8 Si8A C35A -136.2(9) . . . . ?
Si8 N8 Si8A C35A -162(3) . . . . ?
K3 N8 Si8A C35A -1.9(11) . . . . ?
K4 N8 Si8A C35A 81.2(10) . . . . ?
Si7 N8 Si8A C36A 109.4(8) . . . . ?
Si8 N8 Si8A C36A 84(3) . . . . ?
K3 N8 Si8A C36A -116.3(8) . . . . ?
K4 N8 Si8A C36A -33.2(8) . . . . ?
Si7 N8 Si8A C34A -19.5(8) . . . . ?
Si8 N8 Si8A C34A -45(2) . . . . ?
K3 N8 Si8A C34A 114.8(6) . . . . ?
K4 N8 Si8A C34A -162.0(6) . . . . ?
Si7 N8 Si8A K4 142.5(4) . . . . ?
Si8 N8 Si8A K4 117(3) . . . . ?
K3 N8 Si8A K4 -83.16(15) . . . . ?
Si7 N8 Si8A K3 -134.3(5) . . . . ?
Si8 N8 Si8A K3 -160(2) . . . . ?
K4 N8 Si8A K3 83.16(15) . . . . ?
C52 Si10 N13 Si9 113.6(6) . . . . ?
C54 Si10 N13 Si9 -126.8(6) . . . . ?
C53 Si10 N13 Si9 -7.4(6) . . . . ?
K5 Si10 N13 Si9 132.7(6) . . . . ?
K6 Si10 N13 Si9 -138.4(6) . . . . ?
C52 Si10 N13 Si9A 110.2(15) . . . . ?
C54 Si10 N13 Si9A -130.2(15) . . . . ?
C53 Si10 N13 Si9A -10.8(15) . . . . ?
K5 Si10 N13 Si9A 129.3(15) . . . . ?
K6 Si10 N13 Si9A -141.9(15) . . . . ?
C52 Si10 N13 K6 -107.98(10) . . . . ?
C54 Si10 N13 K6 11.65(13) . . . . ?
C53 Si10 N13 K6 131.09(11) . . . . ?
K5 Si10 N13 K6 -88.82(8) . . . . ?
C52 Si10 N13 K5 -19.16(12) . . . . ?
C54 Si10 N13 K5 100.47(11) . . . . ?
C53 Si10 N13 K5 -140.09(10) . . . . ?
K6 Si10 N13 K5 88.82(8) . . . . ?
Si10 N13 Si9 C50 80.2(10) . . . . ?
Si9A N13 Si9 C50 121(19) . . . . ?
K6 N13 Si9 C50 -61.0(8) . . . . ?
K5 N13 Si9 C50 -147.3(7) . . . . ?
Si10 N13 Si9 C51 -165.1(5) . . . . ?
Si9A N13 Si9 C51 -125(19) . . . . ?
K6 N13 Si9 C51 53.7(8) . . . . ?
K5 N13 Si9 C51 -32.6(8) . . . . ?
Si10 N13 Si9 C49 -42.6(11) . . . . ?
Si9A N13 Si9 C49 -2(18) . . . . ?
K6 N13 Si9 C49 176.2(8) . . . . ?
K5 N13 Si9 C49 89.9(9) . . . . ?
Si10 N13 Si9 K6 141.3(5) . . . . ?
Si9A N13 Si9 K6 -178(19) . . . . ?
K5 N13 Si9 K6 -86.24(18) . . . . ?
Si10 N13 Si9 K5 -132.5(5) . . . . ?
Si9A N13 Si9 K5 -92(19) . . . . ?
K6 N13 Si9 K5 86.24(18) . . . . ?
Si9 N13 Si9A C50A -64(19) . . . . ?
Si10 N13 Si9A C50A 78(3) . . . . ?
K6 N13 Si9A C50A -66(2) . . . . ?
K5 N13 Si9A C50A -153(2) . . . . ?
Si9 N13 Si9A C51A 61(18) . . . . ?
Si10 N13 Si9A C51A -157.3(14) . . . . ?
K6 N13 Si9A C51A 59(2) . . . . ?
K5 N13 Si9A C51A -28(2) . . . . ?
Si9 N13 Si9A C49A 171(20) . . . . ?
Si10 N13 Si9A C49A -47(3) . . . . ?
K6 N13 Si9A C49A 169(2) . . . . ?
K5 N13 Si9A C49A 82(2) . . . . ?
Si9 N13 Si9A K6 2(19) . . . . ?
Si10 N13 Si9A K6 143.4(12) . . . . ?
K5 N13 Si9A K6 -87.6(5) . . . . ?
Si9 N13 Si9A K5 89(19) . . . . ?
Si10 N13 Si9A K5 -129.0(12) . . . . ?
K6 N13 Si9A K5 87.6(5) . . . . ?

_refine_diff_density_max         0.613
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.055

_shelxl_version_number           2013-4

_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ajmao41
_database_code_depnum_ccdc_archive 'CCDC 1537847'
_audit_update_record             
;
2017-03-14 deposited with the CCDC.
2017-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H44 K2 N2 Si4'
_chemical_formula_sum            'C19 H44 K2 N2 Si4'
_chemical_formula_weight         491.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7944(5)
_cell_length_b                   10.5685(6)
_cell_length_c                   16.9623(7)
_cell_angle_alpha                90.218(4)
_cell_angle_beta                 105.593(4)
_cell_angle_gamma                117.417(5)
_cell_volume                     1484.42(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8911
_cell_measurement_theta_min      4.7631
_cell_measurement_theta_max      72.8764

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_F_000             532
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    4.414
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.19027
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14198
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.767
_diffrn_reflns_theta_max         73.031
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5806
_reflns_number_gt                5512
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;

_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0725P)²+0.6495P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5806
_refine_ls_number_parameters     257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1167
_refine_ls_wR_factor_gt          0.1155
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
K1 K 0.70616(4) 0.11582(4) 0.24374(2) 0.02412(11) Uani 1 1 d . . . . .
K2 K 1.08504(4) 0.11303(4) 0.24144(2) 0.02500(11) Uani 1 1 d . . . . .
Si1 Si 0.69341(6) -0.18497(5) 0.13472(3) 0.02134(12) Uani 1 1 d . . . . .
Si2 Si 0.79627(5) -0.16617(5) 0.32399(3) 0.02053(12) Uani 1 1 d . . . . .
Si3 Si 1.00150(6) 0.39751(5) 0.16614(3) 0.02246(13) Uani 1 1 d . . . . .
Si4 Si 1.09679(5) 0.41340(5) 0.35517(3) 0.02143(13) Uani 1 1 d . . . . .
N1 N 0.78150(17) -0.10413(15) 0.23311(8) 0.0211(3) Uani 1 1 d . . . . .
N2 N 1.01397(17) 0.33354(15) 0.25651(9) 0.0218(3) Uani 1 1 d . . . . .
C1 C 0.5823(3) -0.0947(2) 0.07196(11) 0.0350(4) Uani 1 1 d . . . . .
H1A H 0.4956 -0.1044 0.0938 0.052 Uiso 1 1 calc R U . . .
H1B H 0.5361 -0.1406 0.0140 0.052 Uiso 1 1 calc R U . . .
H1C H 0.6577 0.0077 0.0754 0.052 Uiso 1 1 calc R U . . .
C2 C 0.5419(3) -0.3821(2) 0.11431(13) 0.0376(5) Uani 1 1 d . . . . .
H2A H 0.5977 -0.4382 0.1335 0.056 Uiso 1 1 calc R U . . .
H2B H 0.4858 -0.4117 0.0548 0.056 Uiso 1 1 calc R U . . .
H2C H 0.4633 -0.3991 0.1440 0.056 Uiso 1 1 calc R U . . .
C3 C 0.8438(3) -0.1727(3) 0.08090(12) 0.0378(5) Uani 1 1 d . . . . .
H3A H 0.9123 -0.0716 0.0770 0.057 Uiso 1 1 calc R U . . .
H3B H 0.7859 -0.2281 0.0251 0.057 Uiso 1 1 calc R U . . .
H3C H 0.9111 -0.2121 0.1126 0.057 Uiso 1 1 calc R U . . .
C4 C 0.6749(2) -0.1326(2) 0.38308(12) 0.0350(4) Uani 1 1 d . . . . .
H4A H 0.7148 -0.0287 0.3949 0.053 Uiso 1 1 calc R U . . .
H4B H 0.6861 -0.1719 0.4352 0.053 Uiso 1 1 calc R U . . .
H4C H 0.5609 -0.1798 0.3498 0.053 Uiso 1 1 calc R U . . .
C5 C 0.7296(3) -0.3642(2) 0.32137(13) 0.0383(5) Uani 1 1 d . . . . .
H5A H 0.6121 -0.4193 0.2966 0.057 Uiso 1 1 calc R U . . .
H5B H 0.7597 -0.3846 0.3779 0.057 Uiso 1 1 calc R U . . .
H5C H 0.7822 -0.3920 0.2883 0.057 Uiso 1 1 calc R U . . .
C6 C 1.0109(2) -0.0728(2) 0.39445(11) 0.0316(4) Uani 1 1 d . . . . .
H6A H 1.0794 -0.0923 0.3690 0.047 Uiso 1 1 calc R U . . .
H6B H 1.0152 -0.1088 0.4477 0.047 Uiso 1 1 calc R U . . .
H6C H 1.0499 0.0314 0.4033 0.047 Uiso 1 1 calc R U . . .
C7 C 0.7951(3) 0.3769(3) 0.11387(14) 0.0429(5) Uani 1 1 d . . . . .
H7A H 0.7146 0.2746 0.1030 0.064 Uiso 1 1 calc R U . . .
H7B H 0.7941 0.4157 0.0615 0.064 Uiso 1 1 calc R U . . .
H7C H 0.7694 0.4297 0.1500 0.064 Uiso 1 1 calc R U . . .
C8 C 1.0379(3) 0.2955(3) 0.08968(13) 0.0434(5) Uani 1 1 d . . . . .
H8A H 1.1464 0.3058 0.1119 0.065 Uiso 1 1 calc R U . . .
H8B H 1.0287 0.3344 0.0373 0.065 Uiso 1 1 calc R U . . .
H8C H 0.9575 0.1932 0.0801 0.065 Uiso 1 1 calc R U . . .
C9 C 1.1433(3) 0.5942(2) 0.16870(14) 0.0438(5) Uani 1 1 d . . . . .
H9A H 1.1081 0.6535 0.1932 0.066 Uiso 1 1 calc R U . . .
H9B H 1.1427 0.6136 0.1122 0.066 Uiso 1 1 calc R U . . .
H9C H 1.2529 0.6177 0.2020 0.066 Uiso 1 1 calc R U . . .
C10 C 0.9510(2) 0.3290(2) 0.41681(11) 0.0340(4) Uani 1 1 d . . . . .
H10A H 0.8566 0.3432 0.3943 0.051 Uiso 1 1 calc R U . . .
H10B H 1.0043 0.3745 0.4748 0.051 Uiso 1 1 calc R U . . .
H10C H 0.9163 0.2256 0.4133 0.051 Uiso 1 1 calc R U . . .
C11 C 1.2783(2) 0.3920(3) 0.41086(13) 0.0392(5) Uani 1 1 d . . . . .
H11A H 1.2466 0.2892 0.4091 0.059 Uiso 1 1 calc R U . . .
H11B H 1.3202 0.4379 0.4686 0.059 Uiso 1 1 calc R U . . .
H11C H 1.3623 0.4377 0.3838 0.059 Uiso 1 1 calc R U . . .
C12 C 1.1680(3) 0.6129(2) 0.37491(13) 0.0358(4) Uani 1 1 d . . . . .
H12A H 1.2624 0.6658 0.3558 0.054 Uiso 1 1 calc R U . . .
H12B H 1.1973 0.6437 0.4343 0.054 Uiso 1 1 calc R U . . .
H12C H 1.0812 0.6330 0.3449 0.054 Uiso 1 1 calc R U . . .
C13 C 0.4327(2) 0.1117(2) 0.32629(11) 0.0260(4) Uani 1 1 d . . . . .
C14 C 0.3439(2) -0.0154(2) 0.27003(12) 0.0266(4) Uani 1 1 d . . . . .
H14 H 0.3094 -0.1055 0.2900 0.032 Uiso 1 1 calc R U . . .
C15 C 0.3050(2) -0.0128(2) 0.18535(12) 0.0298(4) Uani 1 1 d . . . . .
H15 H 0.2448 -0.1005 0.1478 0.036 Uiso 1 1 calc R U . . .
C16 C 0.3544(2) 0.1185(2) 0.15538(12) 0.0328(4) Uani 1 1 d . . . . .
H16 H 0.3276 0.1209 0.0974 0.039 Uiso 1 1 calc R U . . .
C17 C 0.4429(2) 0.2458(2) 0.21064(14) 0.0324(4) Uani 1 1 d . . . . .
H17 H 0.4772 0.3357 0.1905 0.039 Uiso 1 1 calc R U . . .
C18 C 0.4817(2) 0.2425(2) 0.29513(13) 0.0292(4) Uani 1 1 d . . . . .
H18 H 0.5426 0.3305 0.3324 0.035 Uiso 1 1 calc R U . . .
C19 C 0.4751(3) 0.1084(3) 0.41820(12) 0.0423(5) Uani 1 1 d . . . . .
H19A H 0.4593 0.1803 0.4455 0.063 Uiso 1 1 calc R U . . .
H19B H 0.5883 0.1304 0.4399 0.063 Uiso 1 1 calc R U . . .
H19C H 0.4054 0.0124 0.4290 0.063 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 2.7619(15) . ?
K1 N2 2.7726(15) . ?
K1 C14 3.3221(17) . ?
K1 C13 3.3240(17) . ?
K1 C18 3.3341(18) . ?
K1 C15 3.3532(18) . ?
K1 C17 3.3673(19) . ?
K1 C16 3.3812(19) . ?
K1 Si1 3.6063(6) . ?
K1 Si4 3.6177(7) . ?
K1 Si3 3.6207(6) . ?
K1 Si2 3.6497(6) . ?
K2 N2 2.7506(15) . ?
K2 N1 2.7593(15) . ?
K2 C17 3.3149(19) 1_655 ?
K2 C18 3.3151(18) 1_655 ?
K2 C14 3.3196(18) 1_655 ?
K2 C16 3.3204(19) 1_655 ?
K2 C15 3.3236(18) 1_655 ?
K2 C13 3.3275(17) 1_655 ?
K2 Si1 3.6066(7) . ?
K2 Si3 3.6157(6) . ?
K2 Si2 3.6251(6) . ?
K2 Si4 3.6482(6) . ?
Si1 N1 1.6720(14) . ?
Si1 C2 1.880(2) . ?
Si1 C1 1.8886(19) . ?
Si1 C3 1.889(2) . ?
Si2 N1 1.6740(14) . ?
Si2 C5 1.880(2) . ?
Si2 C6 1.8847(19) . ?
Si2 C4 1.8892(19) . ?
Si3 N2 1.6748(15) . ?
Si3 C7 1.884(2) . ?
Si3 C9 1.887(2) . ?
Si3 C8 1.888(2) . ?
Si4 N2 1.6734(14) . ?
Si4 C12 1.887(2) . ?
Si4 C10 1.8883(19) . ?
Si4 C11 1.891(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
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 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
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 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.393(3) . ?
C13 C18 1.397(3) . ?
C13 C19 1.507(3) . ?
C13 K2 3.3275(17) 1_455 ?
C14 C15 1.387(3) . ?
C14 K2 3.3196(18) 1_455 ?
C14 H14 0.9500 . ?
C15 C16 1.392(3) . ?
C15 K2 3.3236(18) 1_455 ?
C15 H15 0.9500 . ?
C16 C17 1.385(3) . ?
C16 K2 3.3204(19) 1_455 ?
C16 H16 0.9500 . ?
C17 C18 1.385(3) . ?
C17 K2 3.3150(19) 1_455 ?
C17 H17 0.9500 . ?
C18 K2 3.3151(18) 1_455 ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

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
N1 K1 N2 94.58(4) . . ?
N1 K1 C14 109.47(4) . . ?
N2 K1 C14 153.81(5) . . ?
N1 K1 C13 125.85(5) . . ?
N2 K1 C13 130.33(5) . . ?
C14 K1 C13 24.20(5) . . ?
N1 K1 C18 149.94(5) . . ?
N2 K1 C18 112.07(5) . . ?
C14 K1 C18 42.15(5) . . ?
C13 K1 C18 24.22(5) . . ?
N1 K1 C15 110.93(5) . . ?
N2 K1 C15 150.55(5) . . ?
C14 K1 C15 23.99(5) . . ?
C13 K1 C15 42.53(5) . . ?
C18 K1 C15 48.93(5) . . ?
N1 K1 C17 152.35(5) . . ?
N2 K1 C17 110.70(5) . . ?
C14 K1 C17 48.87(5) . . ?
C13 K1 C17 42.42(5) . . ?
C18 K1 C17 23.85(5) . . ?
C15 K1 C17 41.83(5) . . ?
N1 K1 C16 129.34(5) . . ?
N2 K1 C16 126.73(5) . . ?
C14 K1 C16 42.07(5) . . ?
C13 K1 C16 49.41(5) . . ?
C18 K1 C16 41.92(5) . . ?
C15 K1 C16 23.85(5) . . ?
C17 K1 C16 23.69(5) . . ?
N1 K1 Si1 26.43(3) . . ?
N2 K1 Si1 101.67(3) . . ?
C14 K1 Si1 104.49(4) . . ?
C13 K1 Si1 127.57(4) . . ?
C18 K1 Si1 144.41(3) . . ?
C15 K1 Si1 95.67(4) . . ?
C17 K1 Si1 131.20(4) . . ?
C16 K1 Si1 107.72(4) . . ?
N1 K1 Si4 101.38(3) . . ?
N2 K1 Si4 26.36(3) . . ?
C14 K1 Si4 132.79(4) . . ?
C13 K1 Si4 108.81(3) . . ?
C18 K1 Si4 97.27(3) . . ?
C15 K1 Si4 146.01(4) . . ?
C17 K1 Si4 106.25(4) . . ?
C16 K1 Si4 128.87(4) . . ?
Si1 K1 Si4 118.268(14) . . ?
N1 K1 Si3 101.96(3) . . ?
N2 K1 Si3 26.35(3) . . ?
C14 K1 Si3 145.25(3) . . ?
C13 K1 Si3 131.94(4) . . ?
C18 K1 Si3 108.09(4) . . ?
C15 K1 Si3 128.31(4) . . ?
C17 K1 Si3 96.53(3) . . ?
C16 K1 Si3 105.44(4) . . ?
Si1 K1 Si3 96.980(14) . . ?
Si4 K1 Si3 50.186(12) . . ?
N1 K1 Si2 25.83(3) . . ?
N2 K1 Si2 100.61(3) . . ?
C14 K1 Si2 97.07(3) . . ?
C13 K1 Si2 105.90(3) . . ?
C18 K1 Si2 129.28(4) . . ?
C15 K1 Si2 108.76(4) . . ?
C17 K1 Si2 145.82(3) . . ?
C16 K1 Si2 132.31(4) . . ?
Si1 K1 Si2 50.078(11) . . ?
Si4 K1 Si2 95.623(14) . . ?
Si3 K1 Si2 117.626(13) . . ?
N2 K2 N1 95.13(4) . . ?
N2 K2 C17 108.88(5) . 1_655 ?
N1 K2 C17 154.13(5) . 1_655 ?
N2 K2 C18 110.00(5) . 1_655 ?
N1 K2 C18 150.44(5) . 1_655 ?
C17 K2 C18 24.12(5) 1_655 1_655 ?
N2 K2 C14 151.80(5) . 1_655 ?
N1 K2 C14 110.32(4) . 1_655 ?
C17 K2 C14 49.31(5) 1_655 1_655 ?
C18 K2 C14 42.29(5) 1_655 1_655 ?
N2 K2 C16 125.69(5) . 1_655 ?
N1 K2 C16 130.77(5) . 1_655 ?
C17 K2 C16 24.10(5) 1_655 1_655 ?
C18 K2 C16 42.46(5) 1_655 1_655 ?
C14 K2 C16 42.50(5) 1_655 1_655 ?
N2 K2 C15 149.74(5) . 1_655 ?
N1 K2 C15 112.10(5) . 1_655 ?
C17 K2 C15 42.37(5) 1_655 1_655 ?
C18 K2 C15 49.32(5) 1_655 1_655 ?
C14 K2 C15 24.11(5) 1_655 1_655 ?
C16 K2 C15 24.19(5) 1_655 1_655 ?
N2 K2 C13 128.27(5) . 1_655 ?
N1 K2 C13 126.20(5) . 1_655 ?
C17 K2 C13 42.75(5) 1_655 1_655 ?
C18 K2 C13 24.28(5) 1_655 1_655 ?
C14 K2 C13 24.20(5) 1_655 1_655 ?
C16 K2 C13 49.87(5) 1_655 1_655 ?
C15 K2 C13 42.70(5) 1_655 1_655 ?
N2 K2 Si1 102.11(3) . . ?
N1 K2 Si1 26.41(3) . . ?
C17 K2 Si1 133.22(4) 1_655 . ?
C18 K2 Si1 146.42(4) 1_655 . ?
C14 K2 Si1 106.09(3) 1_655 . ?
C16 K2 Si1 109.36(4) 1_655 . ?
C15 K2 Si1 97.34(4) 1_655 . ?
C13 K2 Si1 128.99(4) 1_655 . ?
N2 K2 Si3 26.29(3) . . ?
N1 K2 Si3 102.14(3) . . ?
C17 K2 Si3 95.77(3) 1_655 . ?
C18 K2 Si3 107.28(4) 1_655 . ?
C14 K2 Si3 145.00(3) 1_655 . ?
C16 K2 Si3 105.20(4) 1_655 . ?
C15 K2 Si3 128.58(4) 1_655 . ?
C13 K2 Si3 131.14(4) 1_655 . ?
Si1 K2 Si3 97.067(14) . . ?
N2 K2 Si2 101.65(3) . . ?
N1 K2 Si2 26.18(3) . . ?
C17 K2 Si2 145.68(3) 1_655 . ?
C18 K2 Si2 128.36(4) 1_655 . ?
C14 K2 Si2 96.59(3) 1_655 . ?
C16 K2 Si2 132.53(4) 1_655 . ?
C15 K2 Si2 108.61(4) 1_655 . ?
C13 K2 Si2 105.07(3) 1_655 . ?
Si1 K2 Si2 50.262(12) . . ?
Si3 K2 Si2 118.406(14) . . ?
N2 K2 Si4 25.76(3) . . ?
N1 K2 Si4 100.70(3) . . ?
C17 K2 Si4 105.12(4) 1_655 . ?
C18 K2 Si4 96.02(4) 1_655 . ?
C14 K2 Si4 131.61(4) 1_655 . ?
C16 K2 Si4 128.21(4) 1_655 . ?
C15 K2 Si4 145.18(4) 1_655 . ?
C13 K2 Si4 107.64(4) 1_655 . ?
Si1 K2 Si4 117.460(14) . . ?
Si3 K2 Si4 49.996(11) . . ?
Si2 K2 Si4 95.521(14) . . ?
N1 Si1 C2 117.81(8) . . ?
N1 Si1 C1 110.76(8) . . ?
C2 Si1 C1 105.17(10) . . ?
N1 Si1 C3 112.73(8) . . ?
C2 Si1 C3 104.20(10) . . ?
C1 Si1 C3 105.12(10) . . ?
N1 Si1 K1 47.34(5) . . ?
C2 Si1 K1 130.35(7) . . ?
C1 Si1 K1 63.42(6) . . ?
C3 Si1 K1 125.42(8) . . ?
N1 Si1 K2 47.23(5) . . ?
C2 Si1 K2 151.38(7) . . ?
C1 Si1 K2 103.32(7) . . ?
C3 Si1 K2 70.50(7) . . ?
K1 Si1 K2 62.377(12) . . ?
N1 Si2 C5 117.15(8) . . ?
N1 Si2 C6 111.34(8) . . ?
C5 Si2 C6 105.13(10) . . ?
N1 Si2 C4 112.53(8) . . ?
C5 Si2 C4 104.34(10) . . ?
C6 Si2 C4 105.37(9) . . ?
N1 Si2 K2 46.66(5) . . ?
C5 Si2 K2 132.12(8) . . ?
C6 Si2 K2 64.72(6) . . ?
C4 Si2 K2 123.54(7) . . ?
N1 Si2 K1 45.96(5) . . ?
C5 Si2 K1 147.94(7) . . ?
C6 Si2 K1 106.73(7) . . ?
C4 Si2 K1 70.42(7) . . ?
K2 Si2 K1 61.786(11) . . ?
N2 Si3 C7 112.64(9) . . ?
N2 Si3 C9 117.10(9) . . ?
C7 Si3 C9 104.05(11) . . ?
N2 Si3 C8 111.23(9) . . ?
C7 Si3 C8 105.13(11) . . ?
C9 Si3 C8 105.71(11) . . ?
N2 Si3 K2 46.66(5) . . ?
C7 Si3 K2 125.63(8) . . ?
C9 Si3 K2 130.32(8) . . ?
C8 Si3 K2 64.58(7) . . ?
N2 Si3 K1 47.28(5) . . ?
C7 Si3 K1 70.44(7) . . ?
C9 Si3 K1 150.46(8) . . ?
C8 Si3 K1 103.70(8) . . ?
K2 Si3 K1 62.152(12) . . ?
N2 Si4 C12 117.25(8) . . ?
N2 Si4 C10 111.22(8) . . ?
C12 Si4 C10 105.09(9) . . ?
N2 Si4 C11 112.65(9) . . ?
C12 Si4 C11 104.94(10) . . ?
C10 Si4 C11 104.63(10) . . ?
N2 Si4 K1 47.37(5) . . ?
C12 Si4 K1 131.13(7) . . ?
C10 Si4 K1 63.86(6) . . ?
C11 Si4 K1 123.91(8) . . ?
N2 Si4 K2 45.59(5) . . ?
C12 Si4 K2 148.96(7) . . ?
C10 Si4 K2 105.66(7) . . ?
C11 Si4 K2 71.05(7) . . ?
K1 Si4 K2 61.870(11) . . ?
Si1 N1 Si2 133.24(9) . . ?
Si1 N1 K2 106.35(7) . . ?
Si2 N1 K2 107.16(6) . . ?
Si1 N1 K1 106.23(6) . . ?
Si2 N1 K1 108.21(7) . . ?
K2 N1 K1 85.14(4) . . ?
Si4 N2 Si3 132.94(9) . . ?
Si4 N2 K2 108.65(7) . . ?
Si3 N2 K2 107.05(7) . . ?
Si4 N2 K1 106.27(7) . . ?
Si3 N2 K1 106.37(7) . . ?
K2 N2 K1 85.11(4) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si4 C12 H12A 109.5 . . ?
Si4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 118.15(17) . . ?
C14 C13 C19 120.96(18) . . ?
C18 C13 C19 120.89(19) . . ?
C14 C13 K1 77.82(10) . . ?
C18 C13 K1 78.29(10) . . ?
C19 C13 K1 113.56(11) . . ?
C14 C13 K2 77.58(10) . 1_455 ?
C18 C13 K2 77.37(10) . 1_455 ?
C19 C13 K2 115.15(11) . 1_455 ?
K1 C13 K2 131.29(6) . 1_455 ?
C15 C14 C13 121.11(17) . . ?
C15 C14 K2 78.11(10) . 1_455 ?
C13 C14 K2 78.22(10) . 1_455 ?
C15 C14 K1 79.26(10) . . ?
C13 C14 K1 77.98(10) . . ?
K2 C14 K1 131.67(6) 1_455 . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
K2 C14 H14 114.7 1_455 . ?
K1 C14 H14 113.7 . . ?
C14 C15 C16 119.96(18) . . ?
C14 C15 K2 77.78(10) . 1_455 ?
C16 C15 K2 77.78(11) . 1_455 ?
C14 C15 K1 76.75(10) . . ?
C16 C15 K1 79.20(11) . . ?
K2 C15 K1 130.34(6) 1_455 . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
K2 C15 H15 115.0 1_455 . ?
K1 C15 H15 114.6 . . ?
C17 C16 C15 119.51(18) . . ?
C17 C16 K2 77.73(11) . 1_455 ?
C15 C16 K2 78.04(11) . 1_455 ?
C17 C16 K1 77.59(11) . . ?
C15 C16 K1 76.95(10) . . ?
K2 C16 K1 129.43(6) 1_455 . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
K2 C16 H16 114.6 1_455 . ?
K1 C16 H16 115.9 . . ?
C16 C17 C18 120.29(18) . . ?
C16 C17 K2 78.17(11) . 1_455 ?
C18 C17 K2 77.94(10) . 1_455 ?
C16 C17 K1 78.72(11) . . ?
C18 C17 K1 76.73(11) . . ?
K2 C17 K1 130.14(6) 1_455 . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
K2 C17 H17 114.6 1_455 . ?
K1 C17 H17 115.3 . . ?
C17 C18 C13 120.97(18) . . ?
C17 C18 K2 77.93(11) . 1_455 ?
C13 C18 K2 78.36(10) . 1_455 ?
C17 C18 K1 79.42(11) . . ?
C13 C18 K1 77.49(10) . . ?
K2 C18 K1 131.38(6) 1_455 . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
K2 C18 H18 114.6 1_455 . ?
K1 C18 H18 114.0 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

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
C2 Si1 N1 Si2 15.49(16) . . . . ?
C1 Si1 N1 Si2 136.59(13) . . . . ?
C3 Si1 N1 Si2 -105.96(14) . . . . ?
K1 Si1 N1 Si2 136.11(15) . . . . ?
K2 Si1 N1 Si2 -134.27(15) . . . . ?
C2 Si1 N1 K2 149.76(9) . . . . ?
C1 Si1 N1 K2 -89.15(9) . . . . ?
C3 Si1 N1 K2 28.31(10) . . . . ?
K1 Si1 N1 K2 -89.63(6) . . . . ?
C2 Si1 N1 K1 -120.61(9) . . . . ?
C1 Si1 N1 K1 0.48(10) . . . . ?
C3 Si1 N1 K1 117.94(9) . . . . ?
K2 Si1 N1 K1 89.63(6) . . . . ?
C5 Si2 N1 Si1 10.49(17) . . . . ?
C6 Si2 N1 Si1 131.50(13) . . . . ?
C4 Si2 N1 Si1 -110.46(13) . . . . ?
K2 Si2 N1 Si1 134.01(15) . . . . ?
K1 Si2 N1 Si1 -135.51(15) . . . . ?
C5 Si2 N1 K2 -123.53(9) . . . . ?
C6 Si2 N1 K2 -2.52(10) . . . . ?
C4 Si2 N1 K2 115.53(9) . . . . ?
K1 Si2 N1 K2 90.48(7) . . . . ?
C5 Si2 N1 K1 145.99(9) . . . . ?
C6 Si2 N1 K1 -92.99(9) . . . . ?
C4 Si2 N1 K1 25.05(10) . . . . ?
K2 Si2 N1 K1 -90.48(7) . . . . ?
C12 Si4 N2 Si3 10.17(16) . . . . ?
C10 Si4 N2 Si3 131.12(13) . . . . ?
C11 Si4 N2 Si3 -111.78(14) . . . . ?
K1 Si4 N2 Si3 132.28(15) . . . . ?
K2 Si4 N2 Si3 -137.45(15) . . . . ?
C12 Si4 N2 K2 147.63(8) . . . . ?
C10 Si4 N2 K2 -91.43(9) . . . . ?
C11 Si4 N2 K2 25.68(11) . . . . ?
K1 Si4 N2 K2 -90.27(7) . . . . ?
C12 Si4 N2 K1 -122.11(9) . . . . ?
C10 Si4 N2 K1 -1.16(10) . . . . ?
C11 Si4 N2 K1 115.95(9) . . . . ?
K2 Si4 N2 K1 90.27(7) . . . . ?
C7 Si3 N2 Si4 -103.77(14) . . . . ?
C9 Si3 N2 Si4 16.82(17) . . . . ?
C8 Si3 N2 Si4 138.49(14) . . . . ?
K2 Si3 N2 Si4 137.92(15) . . . . ?
K1 Si3 N2 Si4 -132.25(15) . . . . ?
C7 Si3 N2 K2 118.31(10) . . . . ?
C9 Si3 N2 K2 -121.10(10) . . . . ?
C8 Si3 N2 K2 0.57(11) . . . . ?
K1 Si3 N2 K2 89.83(7) . . . . ?
C7 Si3 N2 K1 28.48(11) . . . . ?
C9 Si3 N2 K1 149.07(10) . . . . ?
C8 Si3 N2 K1 -89.26(11) . . . . ?
K2 Si3 N2 K1 -89.83(7) . . . . ?
C18 C13 C14 C15 0.0(3) . . . . ?
C19 C13 C14 C15 -179.77(17) . . . . ?
K1 C13 C14 C15 -69.45(15) . . . . ?
K2 C13 C14 C15 68.17(15) 1_455 . . . ?
C18 C13 C14 K2 -68.17(14) . . . 1_455 ?
C19 C13 C14 K2 112.05(16) . . . 1_455 ?
K1 C13 C14 K2 -137.63(4) . . . 1_455 ?
C18 C13 C14 K1 69.46(14) . . . . ?
C19 C13 C14 K1 -110.32(16) . . . . ?
K2 C13 C14 K1 137.63(4) 1_455 . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
K2 C14 C15 C16 67.98(16) 1_455 . . . ?
K1 C14 C15 C16 -69.02(16) . . . . ?
C13 C14 C15 K2 -68.23(15) . . . 1_455 ?
K1 C14 C15 K2 -137.01(5) . . . 1_455 ?
C13 C14 C15 K1 68.77(15) . . . . ?
K2 C14 C15 K1 137.01(5) 1_455 . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
K2 C15 C16 C17 68.32(16) 1_455 . . . ?
K1 C15 C16 C17 -67.38(16) . . . . ?
C14 C15 C16 K2 -67.99(15) . . . 1_455 ?
K1 C15 C16 K2 -135.69(5) . . . 1_455 ?
C14 C15 C16 K1 67.71(15) . . . . ?
K2 C15 C16 K1 135.69(5) 1_455 . . . ?
C15 C16 C17 C18 -0.2(3) . . . . ?
K2 C16 C17 C18 68.31(16) 1_455 . . . ?
K1 C16 C17 C18 -67.19(16) . . . . ?
C15 C16 C17 K2 -68.48(16) . . . 1_455 ?
K1 C16 C17 K2 -135.51(4) . . . 1_455 ?
C15 C16 C17 K1 67.03(16) . . . . ?
K2 C16 C17 K1 135.51(4) 1_455 . . . ?
C16 C17 C18 C13 -0.1(3) . . . . ?
K2 C17 C18 C13 68.35(16) 1_455 . . . ?
K1 C17 C18 C13 -68.33(16) . . . . ?
C16 C17 C18 K2 -68.43(16) . . . 1_455 ?
K1 C17 C18 K2 -136.68(5) . . . 1_455 ?
C16 C17 C18 K1 68.25(16) . . . . ?
K2 C17 C18 K1 136.68(5) 1_455 . . . ?
C14 C13 C18 C17 0.2(3) . . . . ?
C19 C13 C18 C17 179.94(17) . . . . ?
K1 C13 C18 C17 69.35(16) . . . . ?
K2 C13 C18 C17 -68.13(16) 1_455 . . . ?
C14 C13 C18 K2 68.29(14) . . . 1_455 ?
C19 C13 C18 K2 -111.93(16) . . . 1_455 ?
K1 C13 C18 K2 137.48(5) . . . 1_455 ?
C14 C13 C18 K1 -69.19(14) . . . . ?
C19 C13 C18 K1 110.59(16) . . . . ?
K2 C13 C18 K1 -137.48(5) 1_455 . . . ?

_refine_diff_density_max         0.508
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.069

_shelxl_version_number           2013-4

_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_srgr1109
_database_code_depnum_ccdc_archive 'CCDC 1537855'
_audit_update_record             
;
2017-03-14 deposited with the CCDC.
2017-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H132 K4 N12 Si8, 1.6(C7 H8)'
_chemical_formula_sum            'C59.20 H144.80 K4 N12 Si8'
_chemical_formula_weight         1406.19

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2066(4)
_cell_length_b                   12.8113(4)
_cell_length_c                   15.0375(4)
_cell_angle_alpha                79.045(3)
_cell_angle_beta                 81.833(2)
_cell_angle_gamma                79.141(3)
_cell_volume                     2253.60(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7076
_cell_measurement_theta_min      2.7707
_cell_measurement_theta_max      29.6385

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.036
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             772
_exptl_absorpt_coefficient_mu    0.341
_exptl_absorpt_correction_T_min  0.78285
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OD Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22235
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.87
_diffrn_reflns_theta_max         29.70
_reflns_number_total             10995
_reflns_number_gt                8648
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0808P)²+1.9037P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10995
_refine_ls_number_parameters     405
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0609
_refine_ls_wR_factor_ref         0.1711
_refine_ls_wR_factor_gt          0.1579
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 1.71568(4) 0.73336(4) 0.76191(4) 0.02858(14) Uani 1 1 d . . .
N1 N 1.8794(2) 0.8521(2) 0.63225(19) 0.0473(7) Uani 1 1 d . . .
N2 N 1.86478(17) 0.54698(17) 0.84726(15) 0.0285(5) Uani 1 1 d . . .
N3 N 1.6785(2) 0.8573(2) 0.92067(17) 0.0395(6) Uani 1 1 d . . .
N4 N 1.91693(18) 0.77520(18) 0.83699(16) 0.0302(5) Uani 1 1 d . . .
C1 C 1.8300(3) 0.9426(4) 0.5674(3) 0.0663(12) Uani 1 1 d . . .
H1A H 1.7804 0.9177 0.5330 0.099 Uiso 1 1 calc R . .
H1B H 1.8899 0.9721 0.5252 0.099 Uiso 1 1 calc R . .
H1C H 1.7868 0.9987 0.6005 0.099 Uiso 1 1 calc R . .
C2 C 1.9457(5) 0.7712(4) 0.5806(3) 0.0843(15) Uani 1 1 d . . .
H2A H 1.9002 0.7562 0.5372 0.126 Uiso 1 1 calc R . .
H2B H 1.9688 0.7047 0.6226 0.126 Uiso 1 1 calc R . .
H2C H 2.0124 0.7985 0.5474 0.126 Uiso 1 1 calc R . .
C3 C 1.9532(2) 0.8899(2) 0.6834(2) 0.0413(7) Uani 1 1 d . . .
H3A H 1.9107 0.9532 0.7091 0.050 Uiso 1 1 calc R . .
H3B H 2.0163 0.9142 0.6405 0.050 Uiso 1 1 calc R . .
C4 C 2.0010(2) 0.8067(2) 0.7606(2) 0.0361(6) Uani 1 1 d . . .
H4A H 2.0391 0.7413 0.7357 0.043 Uiso 1 1 calc R . .
H4B H 2.0584 0.8359 0.7844 0.043 Uiso 1 1 calc R . .
C5 C 1.8844(2) 0.4491(2) 0.8063(2) 0.0384(6) Uani 1 1 d . . .
H5A H 1.8123 0.4321 0.7969 0.058 Uiso 1 1 calc R . .
H5B H 1.9234 0.3890 0.8470 0.058 Uiso 1 1 calc R . .
H5C H 1.9306 0.4607 0.7475 0.058 Uiso 1 1 calc R . .
C6 C 1.7978(2) 0.5281(3) 0.9357(2) 0.0427(7) Uani 1 1 d . . .
H6A H 1.7808 0.5946 0.9618 0.064 Uiso 1 1 calc R . .
H6B H 1.8402 0.4710 0.9768 0.064 Uiso 1 1 calc R . .
H6C H 1.7277 0.5061 0.9277 0.064 Uiso 1 1 calc R . .
C7 C 1.9739(2) 0.5737(2) 0.85684(19) 0.0311(6) Uani 1 1 d . . .
H7A H 2.0185 0.5804 0.7963 0.037 Uiso 1 1 calc R . .
H7B H 2.0144 0.5131 0.8974 0.037 Uiso 1 1 calc R . .
C8 C 1.9678(2) 0.6762(2) 0.89455(19) 0.0328(6) Uani 1 1 d . . .
H8A H 1.9238 0.6694 0.9554 0.039 Uiso 1 1 calc R . .
H8B H 2.0447 0.6839 0.9029 0.039 Uiso 1 1 calc R . .
C9 C 1.5892(3) 0.8387(3) 0.9955(2) 0.0537(9) Uani 1 1 d . . .
H9A H 1.6072 0.7657 1.0299 0.081 Uiso 1 1 calc R . .
H9B H 1.5177 0.8464 0.9704 0.081 Uiso 1 1 calc R . .
H9C H 1.5832 0.8915 1.0360 0.081 Uiso 1 1 calc R . .
C10 C 1.6459(3) 0.9633(3) 0.8655(3) 0.0526(8) Uani 1 1 d . . .
H10A H 1.7017 0.9739 0.8123 0.079 Uiso 1 1 calc R . .
H10B H 1.6421 1.0197 0.9021 0.079 Uiso 1 1 calc R . .
H10C H 1.5723 0.9670 0.8451 0.079 Uiso 1 1 calc R . .
C11 C 1.7824(3) 0.8532(3) 0.9606(2) 0.0447(7) Uani 1 1 d . . .
H11A H 1.7965 0.7844 1.0034 0.054 Uiso 1 1 calc R . .
H11B H 1.7715 0.9125 0.9963 0.054 Uiso 1 1 calc R . .
C12 C 1.8853(3) 0.8622(3) 0.8920(2) 0.0429(7) Uani 1 1 d . . .
H12A H 1.8718 0.9320 0.8503 0.051 Uiso 1 1 calc R . .
H12B H 1.9495 0.8634 0.9251 0.051 Uiso 1 1 calc R . .
N5 N 1.49220(17) 0.71074(18) 0.72972(14) 0.0284(5) Uani 1 1 d . . .
Si1 Si 1.44348(6) 0.61649(6) 0.81105(5) 0.02761(17) Uani 1 1 d . . .
C20 C 1.2934(2) 0.6018(3) 0.8052(2) 0.0459(8) Uani 1 1 d . . .
H20A H 1.2436 0.6696 0.8133 0.069 Uiso 1 1 calc R . .
H20B H 1.2721 0.5438 0.8535 0.069 Uiso 1 1 calc R . .
H20C H 1.2868 0.5842 0.7457 0.069 Uiso 1 1 calc R . .
C21 C 1.5291(2) 0.4788(2) 0.8035(2) 0.0357(6) Uani 1 1 d . . .
H21A H 1.6087 0.4818 0.8035 0.054 Uiso 1 1 calc R . .
H21B H 1.5179 0.4564 0.7471 0.054 Uiso 1 1 calc R . .
H21C H 1.5050 0.4268 0.8560 0.054 Uiso 1 1 calc R . .
C22 C 1.4480(3) 0.6385(3) 0.93103(19) 0.0424(7) Uani 1 1 d . . .
H22A H 1.5250 0.6430 0.9395 0.064 Uiso 1 1 calc R . .
H22B H 1.4229 0.5780 0.9745 0.064 Uiso 1 1 calc R . .
H22C H 1.3984 0.7057 0.9414 0.064 Uiso 1 1 calc R . .
Si2 Si 1.42981(6) 0.83793(6) 0.69801(5) 0.03083(18) Uani 1 1 d . . .
C23 C 1.5366(3) 0.9248(2) 0.6399(2) 0.0422(7) Uani 1 1 d . . .
H23A H 1.5854 0.8889 0.5932 0.063 Uiso 1 1 calc R . .
H23B H 1.5819 0.9360 0.6850 0.063 Uiso 1 1 calc R . .
H23C H 1.4979 0.9946 0.6112 0.063 Uiso 1 1 calc R . .
C24 C 1.3473(3) 0.9064(3) 0.7934(2) 0.0466(8) Uani 1 1 d . . .
H24A H 1.2842 0.8691 0.8201 0.070 Uiso 1 1 calc R . .
H24B H 1.3187 0.9817 0.7693 0.070 Uiso 1 1 calc R . .
H24C H 1.3962 0.9038 0.8404 0.070 Uiso 1 1 calc R . .
C25 C 1.3258(3) 0.8551(3) 0.6121(2) 0.0525(9) Uani 1 1 d . . .
H25A H 1.3654 0.8353 0.5547 0.079 Uiso 1 1 calc R . .
H25B H 1.2886 0.9305 0.6012 0.079 Uiso 1 1 calc R . .
H25C H 1.2695 0.8085 0.6358 0.079 Uiso 1 1 calc R . .
K2 K 1.47511(5) 0.59945(5) 0.58217(4) 0.03261(15) Uani 1 1 d . . .
N6 N 1.63214(18) 0.57728(19) 0.42490(15) 0.0308(5) Uani 1 1 d . . .
Si3 Si 1.62478(6) 0.69664(7) 0.35402(5) 0.03267(18) Uani 1 1 d . . .
C26 C 1.6823(3) 0.8010(3) 0.3982(2) 0.0460(7) Uani 1 1 d . . .
H26A H 1.6399 0.8137 0.4567 0.069 Uiso 1 1 calc R . .
H26B H 1.6752 0.8684 0.3543 0.069 Uiso 1 1 calc R . .
H26C H 1.7615 0.7751 0.4067 0.069 Uiso 1 1 calc R . .
C27 C 1.4758(3) 0.7607(3) 0.3349(2) 0.0481(8) Uani 1 1 d . . .
H27A H 1.4359 0.7825 0.3915 0.072 Uiso 1 1 calc R . .
H27B H 1.4378 0.7087 0.3164 0.072 Uiso 1 1 calc R . .
H27C H 1.4763 0.8242 0.2869 0.072 Uiso 1 1 calc R . .
C28 C 1.7007(3) 0.6931(3) 0.2354(2) 0.0467(8) Uani 1 1 d . . .
H28A H 1.6697 0.6451 0.2057 0.070 Uiso 1 1 calc R . .
H28B H 1.7808 0.6663 0.2395 0.070 Uiso 1 1 calc R . .
H28C H 1.6909 0.7659 0.1996 0.070 Uiso 1 1 calc R . .
Si4 Si 1.74930(6) 0.51888(8) 0.47314(5) 0.0393(2) Uani 1 1 d . . .
C29 C 1.8869(2) 0.5365(3) 0.4023(2) 0.0466(8) Uani 1 1 d . . .
H29A H 1.8888 0.5121 0.3440 0.070 Uiso 1 1 calc R . .
H29B H 1.9488 0.4938 0.4350 0.070 Uiso 1 1 calc R . .
H29C H 1.8947 0.6128 0.3909 0.070 Uiso 1 1 calc R . .
C30 C 1.7595(3) 0.3684(4) 0.5046(4) 0.0906(17) Uani 1 1 d U . .
H30A H 1.6906 0.3512 0.5420 0.136 Uiso 1 1 calc R . .
H30B H 1.8239 0.3390 0.5392 0.136 Uiso 1 1 calc R . .
H30C H 1.7694 0.3366 0.4491 0.136 Uiso 1 1 calc R . .
C31 C 1.7570(3) 0.5672(5) 0.5838(2) 0.0800(16) Uani 1 1 d . . .
H31A H 1.7012 0.5386 0.6311 0.120 Uiso 1 1 calc R . .
H31B H 1.7416 0.6462 0.5743 0.120 Uiso 1 1 calc R . .
H31C H 1.8322 0.5417 0.6032 0.120 Uiso 1 1 calc R . .
C99 C 1.8213(9) 0.1599(8) 0.9686(6) 0.085(3) Uani 0.50 1 d PDU A 1
H99A H 1.8592 0.0989 1.0091 0.127 Uiso 0.50 1 calc PR A 1
H99B H 1.7423 0.1531 0.9707 0.127 Uiso 0.50 1 calc PR A 1
H99C H 1.8260 0.2274 0.9884 0.127 Uiso 0.50 1 calc PR A 1
C93 C 1.8092(4) 0.1930(4) 0.8069(5) 0.071(2) Uani 0.50 1 d PGU A 1
H93 H 1.7302 0.2137 0.8173 0.085 Uiso 0.50 1 calc PR A 1
C94 C 1.8616(7) 0.1950(5) 0.7184(4) 0.090(3) Uani 0.50 1 d PGU A 1
H94 H 1.8183 0.2171 0.6683 0.108 Uiso 0.50 1 calc PR A 1
C95 C 1.9773(7) 0.1647(6) 0.7032(3) 0.091(3) Uani 0.50 1 d PGU A 1
H95 H 2.0130 0.1661 0.6427 0.109 Uiso 0.50 1 calc PR A 1
C96 C 2.0406(4) 0.1324(5) 0.7765(4) 0.075(2) Uani 0.50 1 d PGU A 1
H96 H 2.1196 0.1117 0.7661 0.090 Uiso 0.50 1 calc PR A 1
C97 C 1.9882(4) 0.1304(4) 0.8650(3) 0.0493(16) Uani 0.50 1 d PGU A 1
H97 H 2.0315 0.1083 0.9151 0.059 Uiso 0.50 1 calc PR A 1
C98 C 1.8726(4) 0.1607(5) 0.8802(4) 0.068(2) Uani 0.50 1 d PGDU A 1
C100 C 1.8465(8) 0.1942(12) 0.7639(8) 0.0650(16) Uiso 0.30 1 d PG B 2
H100 H 1.7761 0.2252 0.7424 0.078 Uiso 0.30 1 calc PR B 2
C101 C 1.8555(9) 0.1710(13) 0.8570(7) 0.0650(16) Uiso 0.30 1 d PGD B 2
C102 C 1.9585(11) 0.1255(12) 0.8884(5) 0.0650(16) Uiso 0.30 1 d PG B 2
H102 H 1.9646 0.1097 0.9520 0.078 Uiso 0.30 1 calc PR B 2
C103 C 2.0525(8) 0.1032(9) 0.8268(9) 0.0650(16) Uiso 0.30 1 d PG B 2
H103 H 2.1229 0.0721 0.8483 0.078 Uiso 0.30 1 calc PR B 2
C104 C 2.0435(8) 0.1264(10) 0.7337(8) 0.0650(16) Uiso 0.30 1 d PG B 2
H104 H 2.1078 0.1111 0.6916 0.078 Uiso 0.30 1 calc PR B 2
C105 C 1.9405(11) 0.1718(12) 0.7023(5) 0.0650(16) Uiso 0.30 1 d PG B 2
H105 H 1.9344 0.1877 0.6387 0.078 Uiso 0.30 1 calc PR B 2
C106 C 1.7586(10) 0.1967(12) 0.9158(9) 0.0650(16) Uiso 0.30 1 d PD B 2
H10D H 1.7495 0.1347 0.9640 0.097 Uiso 0.30 1 calc PR B 2
H10E H 1.6932 0.2150 0.8814 0.097 Uiso 0.30 1 calc PR B 2
H10F H 1.7653 0.2585 0.9431 0.097 Uiso 0.30 1 calc PR B 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 N5 2.913(2) . ?
K1 N2 2.919(2) . ?
K1 N1 3.003(3) . ?
K1 N4 3.018(2) . ?
K1 N3 3.048(2) . ?
N1 C1 1.460(4) . ?
N1 C3 1.463(4) . ?
N1 C2 1.464(6) . ?
N2 C6 1.462(3) . ?
N2 C5 1.466(4) . ?
N2 C7 1.468(3) . ?
N3 C11 1.466(4) . ?
N3 C10 1.467(4) . ?
N3 C9 1.469(4) . ?
N4 C12 1.475(4) . ?
N4 C4 1.476(4) . ?
N4 C8 1.477(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.521(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.512(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
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 C12 1.515(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N5 Si2 1.674(2) . ?
N5 Si1 1.676(2) . ?
N5 K2 2.906(2) . ?
Si1 C21 1.888(3) . ?
Si1 C22 1.888(3) . ?
Si1 C20 1.893(3) . ?
Si1 K2 3.4523(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Si2 C23 1.885(3) . ?
Si2 C24 1.891(3) . ?
Si2 C25 1.893(3) . ?
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 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
K2 N6 2.846(2) 2_866 ?
K2 N6 2.848(2) . ?
K2 C30 3.239(4) 2_866 ?
N6 Si4 1.678(2) . ?
N6 Si3 1.685(2) . ?
N6 K2 2.846(2) 2_866 ?
Si3 C26 1.882(3) . ?
Si3 C27 1.887(3) . ?
Si3 C28 1.894(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
Si4 C30 1.880(4) . ?
Si4 C29 1.885(3) . ?
Si4 C31 1.903(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 K2 3.239(4) 2_866 ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C99 C98 1.385(7) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C93 C94 1.3900 . ?
C93 C98 1.3900 . ?
C93 H93 0.9500 . ?
C94 C95 1.3900 . ?
C94 H94 0.9500 . ?
C95 C96 1.3900 . ?
C95 H95 0.9500 . ?
C96 C97 1.3900 . ?
C96 H96 0.9500 . ?
C97 C98 1.3900 . ?
C97 H97 0.9500 . ?
C100 C101 1.3900 . ?
C100 C105 1.3900 . ?
C100 H100 0.9500 . ?
C101 C102 1.3900 . ?
C101 C106 1.399(9) . ?
C102 C103 1.3900 . ?
C102 H102 0.9500 . ?
C103 C104 1.3900 . ?
C103 H103 0.9500 . ?
C104 C105 1.3900 . ?
C104 H104 0.9500 . ?
C105 H105 0.9500 . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C106 H10F 0.9800 . ?

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
N5 K1 N2 119.91(6) . . ?
N5 K1 N1 126.90(7) . . ?
N2 K1 N1 101.57(7) . . ?
N5 K1 N4 165.97(6) . . ?
N2 K1 N4 62.44(6) . . ?
N1 K1 N4 62.42(7) . . ?
N5 K1 N3 105.29(7) . . ?
N2 K1 N3 96.24(7) . . ?
N1 K1 N3 101.16(8) . . ?
N4 K1 N3 60.96(6) . . ?
N5 K1 Si2 26.18(5) . . ?
N2 K1 Si2 145.54(5) . . ?
N1 K1 Si2 109.17(5) . . ?
N4 K1 Si2 147.40(5) . . ?
N3 K1 Si2 92.78(5) . . ?
N5 K1 Si1 24.41(4) . . ?
N2 K1 Si1 98.55(5) . . ?
N1 K1 Si1 150.42(5) . . ?
N4 K1 Si1 147.12(5) . . ?
N3 K1 Si1 97.92(5) . . ?
Si2 K1 Si1 47.171(17) . . ?
N5 K1 K2 31.14(4) . . ?
N2 K1 K2 107.67(5) . . ?
N1 K1 K2 108.70(6) . . ?
N4 K1 K2 162.51(5) . . ?
N3 K1 K2 136.42(5) . . ?
Si2 K1 K2 47.940(16) . . ?
Si1 K1 K2 43.785(14) . . ?
C1 N1 C3 109.1(3) . . ?
C1 N1 C2 108.0(3) . . ?
C3 N1 C2 109.3(3) . . ?
C1 N1 K1 115.73(19) . . ?
C3 N1 K1 109.80(18) . . ?
C2 N1 K1 104.6(3) . . ?
C6 N2 C5 109.1(2) . . ?
C6 N2 C7 111.2(2) . . ?
C5 N2 C7 108.5(2) . . ?
C6 N2 K1 98.26(16) . . ?
C5 N2 K1 117.26(17) . . ?
C7 N2 K1 112.02(15) . . ?
C11 N3 C10 110.9(3) . . ?
C11 N3 C9 108.1(3) . . ?
C10 N3 C9 108.8(3) . . ?
C11 N3 K1 112.45(17) . . ?
C10 N3 K1 95.19(19) . . ?
C9 N3 K1 120.7(2) . . ?
C12 N4 C4 109.0(2) . . ?
C12 N4 C8 108.9(2) . . ?
C4 N4 C8 108.7(2) . . ?
C12 N4 K1 111.20(16) . . ?
C4 N4 K1 109.17(16) . . ?
C8 N4 K1 109.89(16) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 C4 114.9(2) . . ?
N1 C3 H3A 108.5 . . ?
C4 C3 H3A 108.5 . . ?
N1 C3 H3B 108.5 . . ?
C4 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
N4 C4 C3 114.5(2) . . ?
N4 C4 H4A 108.6 . . ?
C3 C4 H4A 108.6 . . ?
N4 C4 H4B 108.6 . . ?
C3 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 114.9(2) . . ?
N2 C7 H7A 108.5 . . ?
C8 C7 H7A 108.5 . . ?
N2 C7 H7B 108.5 . . ?
C8 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
N4 C8 C7 114.6(2) . . ?
N4 C8 H8A 108.6 . . ?
C7 C8 H8A 108.6 . . ?
N4 C8 H8B 108.6 . . ?
C7 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 114.7(3) . . ?
N3 C11 H11A 108.6 . . ?
C12 C11 H11A 108.6 . . ?
N3 C11 H11B 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
N4 C12 C11 115.2(3) . . ?
N4 C12 H12A 108.5 . . ?
C11 C12 H12A 108.5 . . ?
N4 C12 H12B 108.5 . . ?
C11 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
Si2 N5 Si1 127.57(13) . . ?
Si2 N5 K2 105.12(10) . . ?
Si1 N5 K2 93.91(10) . . ?
Si2 N5 K1 103.68(10) . . ?
Si1 N5 K1 109.67(10) . . ?
K2 N5 K1 117.64(7) . . ?
N5 Si1 C21 111.05(12) . . ?
N5 Si1 C22 114.22(14) . . ?
C21 Si1 C22 105.46(13) . . ?
N5 Si1 C20 114.44(13) . . ?
C21 Si1 C20 105.41(15) . . ?
C22 Si1 C20 105.46(15) . . ?
N5 Si1 K2 57.12(8) . . ?
C21 Si1 K2 75.34(9) . . ?
C22 Si1 K2 169.97(11) . . ?
C20 Si1 K2 83.70(11) . . ?
N5 Si1 K1 45.92(7) . . ?
C21 Si1 K1 88.74(9) . . ?
C22 Si1 K1 83.76(11) . . ?
C20 Si1 K1 159.89(10) . . ?
K2 Si1 K1 86.271(19) . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 Si2 C23 110.65(12) . . ?
N5 Si2 C24 115.32(13) . . ?
C23 Si2 C24 106.94(15) . . ?
N5 Si2 C25 114.74(14) . . ?
C23 Si2 C25 104.33(16) . . ?
C24 Si2 C25 103.96(16) . . ?
N5 Si2 K1 50.14(8) . . ?
C23 Si2 K1 66.34(10) . . ?
C24 Si2 K1 107.62(11) . . ?
C25 Si2 K1 148.42(12) . . ?
N5 Si2 K2 49.07(8) . . ?
C23 Si2 K2 106.96(10) . . ?
C24 Si2 K2 146.05(11) . . ?
C25 Si2 K2 68.99(12) . . ?
K1 Si2 K2 84.56(2) . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N6 K2 N6 96.58(6) 2_866 . ?
N6 K2 N5 132.40(6) 2_866 . ?
N6 K2 N5 126.95(6) . . ?
N6 K2 C30 57.77(9) 2_866 2_866 ?
N6 K2 C30 100.78(12) . 2_866 ?
N5 K2 C30 120.53(12) . 2_866 ?
N6 K2 Si1 103.92(5) 2_866 . ?
N6 K2 Si1 145.05(5) . . ?
N5 K2 Si1 28.97(4) . . ?
C30 K2 Si1 114.06(11) 2_866 . ?
N6 K2 Si4 101.72(5) 2_866 . ?
N6 K2 Si4 27.50(5) . . ?
N5 K2 Si4 109.29(5) . . ?
C30 K2 Si4 126.52(12) 2_866 . ?
Si1 K2 Si4 118.95(2) . . ?
N6 K2 Si4 26.68(5) 2_866 2_866 ?
N6 K2 Si4 100.22(5) . 2_866 ?
N5 K2 Si4 132.48(5) . 2_866 ?
C30 K2 Si4 31.10(8) 2_866 2_866 ?
Si1 K2 Si4 110.83(2) . 2_866 ?
Si4 K2 Si4 116.51(2) . 2_866 ?
N6 K2 Si2 139.40(5) 2_866 . ?
N6 K2 Si2 122.76(5) . . ?
N5 K2 Si2 25.80(4) . . ?
C30 K2 Si2 101.28(11) 2_866 . ?
Si1 K2 Si2 49.439(18) . . ?
Si4 K2 Si2 117.71(2) . . ?
Si4 K2 Si2 124.22(2) 2_866 . ?
N6 K2 Si3 111.23(5) 2_866 . ?
N6 K2 Si3 25.05(5) . . ?
N5 K2 Si3 116.36(5) . . ?
C30 K2 Si3 91.38(10) 2_866 . ?
Si1 K2 Si3 144.09(2) . . ?
Si4 K2 Si3 47.179(19) . . ?
Si4 K2 Si3 103.97(2) 2_866 . ?
Si2 K2 Si3 102.92(2) . . ?
N6 K2 K2 48.31(5) 2_866 2_866 ?
N6 K2 K2 48.27(5) . 2_866 ?
N5 K2 K2 163.42(5) . 2_866 ?
C30 K2 K2 74.93(11) 2_866 2_866 ?
Si1 K2 K2 142.83(3) . 2_866 ?
Si4 K2 K2 59.05(2) . 2_866 ?
Si4 K2 K2 57.46(2) 2_866 2_866 ?
Si2 K2 K2 167.71(3) . 2_866 ?
Si3 K2 K2 65.86(2) . 2_866 ?
N6 K2 K1 143.82(5) 2_866 . ?
N6 K2 K1 97.93(5) . . ?
N5 K2 K1 31.22(4) . . ?
C30 K2 K1 148.77(11) 2_866 . ?
Si1 K2 K1 49.944(15) . . ?
Si4 K2 K1 78.069(19) . . ?
Si4 K2 K1 160.73(2) 2_866 . ?
Si2 K2 K1 47.502(15) . . ?
Si3 K2 K1 95.218(18) . . ?
K2 K2 K1 135.23(2) 2_866 . ?
Si4 N6 Si3 121.67(13) . . ?
Si4 N6 K2 103.74(11) . 2_866 ?
Si3 N6 K2 127.86(11) . 2_866 ?
Si4 N6 K2 100.92(10) . . ?
Si3 N6 K2 109.24(11) . . ?
K2 N6 K2 83.42(6) 2_866 . ?
N6 Si3 C26 113.40(13) . . ?
N6 Si3 C27 112.50(14) . . ?
C26 Si3 C27 104.50(16) . . ?
N6 Si3 C28 115.81(14) . . ?
C26 Si3 C28 104.92(15) . . ?
C27 Si3 C28 104.65(16) . . ?
N6 Si3 K2 45.70(8) . . ?
C26 Si3 K2 93.29(11) . . ?
C27 Si3 K2 79.85(11) . . ?
C28 Si3 K2 159.18(11) . . ?
Si3 C26 H26A 109.5 . . ?
Si3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si3 C27 H27A 109.5 . . ?
Si3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si3 C28 H28A 109.5 . . ?
Si3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N6 Si4 C30 112.43(16) . . ?
N6 Si4 C29 116.74(14) . . ?
C30 Si4 C29 103.6(2) . . ?
N6 Si4 C31 112.63(16) . . ?
C30 Si4 C31 105.1(3) . . ?
C29 Si4 C31 105.32(16) . . ?
N6 Si4 K2 51.58(8) . . ?
C30 Si4 K2 99.40(16) . . ?
C29 Si4 K2 157.03(12) . . ?
C31 Si4 K2 69.02(11) . . ?
N6 Si4 K2 49.58(8) . 2_866 ?
C30 Si4 K2 62.86(13) . 2_866 ?
C29 Si4 K2 127.51(11) . 2_866 ?
C31 Si4 K2 127.05(12) . 2_866 ?
K2 Si4 K2 63.49(2) . 2_866 ?
Si4 C29 H29A 109.5 . . ?
Si4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si4 C30 K2 86.03(13) . 2_866 ?
Si4 C30 H30A 109.5 . . ?
K2 C30 H30A 58.4 2_866 . ?
Si4 C30 H30B 109.5 . . ?
K2 C30 H30B 163.6 2_866 . ?
H30A C30 H30B 109.5 . . ?
Si4 C30 H30C 109.5 . . ?
K2 C30 H30C 68.5 2_866 . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si4 C31 H31A 109.5 . . ?
Si4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C94 C93 C98 120.0 . . ?
C94 C93 H93 120.0 . . ?
C98 C93 H93 120.0 . . ?
C93 C94 C95 120.0 . . ?
C93 C94 H94 120.0 . . ?
C95 C94 H94 120.0 . . ?
C94 C95 C96 120.0 . . ?
C94 C95 H95 120.0 . . ?
C96 C95 H95 120.0 . . ?
C97 C96 C95 120.0 . . ?
C97 C96 H96 120.0 . . ?
C95 C96 H96 120.0 . . ?
C98 C97 C96 120.0 . . ?
C98 C97 H97 120.0 . . ?
C96 C97 H97 120.0 . . ?
C99 C98 C97 119.6(7) . . ?
C99 C98 C93 120.4(7) . . ?
C97 C98 C93 120.0 . . ?
C101 C100 C105 120.0 . . ?
C101 C100 H100 120.0 . . ?
C105 C100 H100 120.0 . . ?
C102 C101 C100 120.0 . . ?
C102 C101 C106 122.4(11) . . ?
C100 C101 C106 117.6(11) . . ?
C101 C102 C103 120.0 . . ?
C101 C102 H102 120.0 . . ?
C103 C102 H102 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C103 C104 C105 120.0 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 H104 120.0 . . ?
C104 C105 C100 120.0 . . ?
C104 C105 H105 120.0 . . ?
C100 C105 H105 120.0 . . ?
C101 C106 H10D 109.5 . . ?
C101 C106 H10E 109.5 . . ?
H10D C106 H10E 109.5 . . ?
C101 C106 H10F 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?

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
N5 K1 N1 C1 28.6(3) . . . . ?
N2 K1 N1 C1 170.8(3) . . . . ?
N4 K1 N1 C1 -139.0(3) . . . . ?
N3 K1 N1 C1 -90.4(3) . . . . ?
Si2 K1 N1 C1 6.5(3) . . . . ?
Si1 K1 N1 C1 38.8(3) . . . . ?
K2 K1 N1 C1 57.4(3) . . . . ?
N5 K1 N1 C3 152.64(18) . . . . ?
N2 K1 N1 C3 -65.2(2) . . . . ?
N4 K1 N1 C3 -14.93(18) . . . . ?
N3 K1 N1 C3 33.7(2) . . . . ?
Si2 K1 N1 C3 130.62(19) . . . . ?
Si1 K1 N1 C3 162.89(15) . . . . ?
K2 K1 N1 C3 -178.51(18) . . . . ?
N5 K1 N1 C2 -90.2(2) . . . . ?
N2 K1 N1 C2 52.0(2) . . . . ?
N4 K1 N1 C2 102.2(2) . . . . ?
N3 K1 N1 C2 150.8(2) . . . . ?
Si2 K1 N1 C2 -112.2(2) . . . . ?
Si1 K1 N1 C2 -80.0(3) . . . . ?
K2 K1 N1 C2 -61.4(2) . . . . ?
N5 K1 N2 C6 -63.69(18) . . . . ?
N1 K1 N2 C6 150.74(17) . . . . ?
N4 K1 N2 C6 100.52(18) . . . . ?
N3 K1 N2 C6 47.96(17) . . . . ?
Si2 K1 N2 C6 -56.3(2) . . . . ?
Si1 K1 N2 C6 -51.05(17) . . . . ?
K2 K1 N2 C6 -95.14(17) . . . . ?
N5 K1 N2 C5 52.86(19) . . . . ?
N1 K1 N2 C5 -92.71(19) . . . . ?
N4 K1 N2 C5 -142.93(19) . . . . ?
N3 K1 N2 C5 164.51(18) . . . . ?
Si2 K1 N2 C5 60.3(2) . . . . ?
Si1 K1 N2 C5 65.50(18) . . . . ?
K2 K1 N2 C5 21.41(18) . . . . ?
N5 K1 N2 C7 179.33(15) . . . . ?
N1 K1 N2 C7 33.76(18) . . . . ?
N4 K1 N2 C7 -16.46(16) . . . . ?
N3 K1 N2 C7 -69.02(17) . . . . ?
Si2 K1 N2 C7 -173.24(13) . . . . ?
Si1 K1 N2 C7 -168.03(16) . . . . ?
K2 K1 N2 C7 147.88(16) . . . . ?
N5 K1 N3 C11 166.0(2) . . . . ?
N2 K1 N3 C11 42.6(2) . . . . ?
N1 K1 N3 C11 -60.5(2) . . . . ?
N4 K1 N3 C11 -11.0(2) . . . . ?
Si2 K1 N3 C11 -170.7(2) . . . . ?
Si1 K1 N3 C11 142.2(2) . . . . ?
K2 K1 N3 C11 166.51(18) . . . . ?
N5 K1 N3 C10 -78.92(19) . . . . ?
N2 K1 N3 C10 157.72(18) . . . . ?
N1 K1 N3 C10 54.59(19) . . . . ?
N4 K1 N3 C10 104.10(19) . . . . ?
Si2 K1 N3 C10 -55.58(18) . . . . ?
Si1 K1 N3 C10 -102.70(18) . . . . ?
K2 K1 N3 C10 -78.4(2) . . . . ?
N5 K1 N3 C9 36.5(2) . . . . ?
N2 K1 N3 C9 -86.9(2) . . . . ?
N1 K1 N3 C9 170.0(2) . . . . ?
N4 K1 N3 C9 -140.5(2) . . . . ?
Si2 K1 N3 C9 59.8(2) . . . . ?
Si1 K1 N3 C9 12.7(2) . . . . ?
K2 K1 N3 C9 37.0(3) . . . . ?
N5 K1 N4 C12 -29.7(4) . . . . ?
N2 K1 N4 C12 -133.0(2) . . . . ?
N1 K1 N4 C12 105.1(2) . . . . ?
N3 K1 N4 C12 -17.55(18) . . . . ?
Si2 K1 N4 C12 22.5(2) . . . . ?
Si1 K1 N4 C12 -72.9(2) . . . . ?
K2 K1 N4 C12 168.13(16) . . . . ?
N5 K1 N4 C4 -149.9(2) . . . . ?
N2 K1 N4 C4 106.71(17) . . . . ?
N1 K1 N4 C4 -15.16(16) . . . . ?
N3 K1 N4 C4 -137.83(18) . . . . ?
Si2 K1 N4 C4 -97.75(18) . . . . ?
Si1 K1 N4 C4 166.82(14) . . . . ?
K2 K1 N4 C4 47.9(3) . . . . ?
N5 K1 N4 C8 91.0(3) . . . . ?
N2 K1 N4 C8 -12.39(16) . . . . ?
N1 K1 N4 C8 -134.26(19) . . . . ?
N3 K1 N4 C8 103.08(18) . . . . ?
Si2 K1 N4 C8 143.15(14) . . . . ?
Si1 K1 N4 C8 47.7(2) . . . . ?
K2 K1 N4 C8 -71.2(2) . . . . ?
C1 N1 C3 C4 173.8(3) . . . . ?
C2 N1 C3 C4 -68.2(4) . . . . ?
K1 N1 C3 C4 46.0(3) . . . . ?
C12 N4 C4 C3 -75.8(3) . . . . ?
C8 N4 C4 C3 165.6(2) . . . . ?
K1 N4 C4 C3 45.8(3) . . . . ?
N1 C3 C4 N4 -67.1(4) . . . . ?
C6 N2 C7 C8 -62.5(3) . . . . ?
C5 N2 C7 C8 177.4(2) . . . . ?
K1 N2 C7 C8 46.4(3) . . . . ?
C12 N4 C8 C7 163.3(2) . . . . ?
C4 N4 C8 C7 -78.1(3) . . . . ?
K1 N4 C8 C7 41.3(3) . . . . ?
N2 C7 C8 N4 -62.8(3) . . . . ?
C10 N3 C11 C12 -65.5(3) . . . . ?
C9 N3 C11 C12 175.4(3) . . . . ?
K1 N3 C11 C12 39.7(3) . . . . ?
C4 N4 C12 C11 167.4(2) . . . . ?
C8 N4 C12 C11 -74.2(3) . . . . ?
K1 N4 C12 C11 47.0(3) . . . . ?
N3 C11 C12 N4 -61.9(4) . . . . ?
N2 K1 N5 Si2 170.45(9) . . . . ?
N1 K1 N5 Si2 -53.38(14) . . . . ?
N4 K1 N5 Si2 74.7(3) . . . . ?
N3 K1 N5 Si2 63.76(11) . . . . ?
Si1 K1 N5 Si2 138.89(17) . . . . ?
K2 K1 N5 Si2 -115.51(13) . . . . ?
N2 K1 N5 Si1 31.56(13) . . . . ?
N1 K1 N5 Si1 167.73(11) . . . . ?
N4 K1 N5 Si1 -64.2(3) . . . . ?
N3 K1 N5 Si1 -75.13(12) . . . . ?
Si2 K1 N5 Si1 -138.89(17) . . . . ?
K2 K1 N5 Si1 105.60(14) . . . . ?
N2 K1 N5 K2 -74.04(10) . . . . ?
N1 K1 N5 K2 62.13(12) . . . . ?
N4 K1 N5 K2 -169.8(2) . . . . ?
N3 K1 N5 K2 179.27(8) . . . . ?
Si2 K1 N5 K2 115.51(13) . . . . ?
Si1 K1 N5 K2 -105.60(14) . . . . ?
Si2 N5 Si1 C21 167.62(17) . . . . ?
K2 N5 Si1 C21 55.14(12) . . . . ?
K1 N5 Si1 C21 -66.08(14) . . . . ?
Si2 N5 Si1 C22 -73.3(2) . . . . ?
K2 N5 Si1 C22 174.24(11) . . . . ?
K1 N5 Si1 C22 53.02(15) . . . . ?
Si2 N5 Si1 C20 48.4(2) . . . . ?
K2 N5 Si1 C20 -64.06(15) . . . . ?
K1 N5 Si1 C20 174.73(14) . . . . ?
Si2 N5 Si1 K2 112.49(18) . . . . ?
K1 N5 Si1 K2 -121.22(10) . . . . ?
Si2 N5 Si1 K1 -126.3(2) . . . . ?
K2 N5 Si1 K1 121.22(10) . . . . ?
N2 K1 Si1 N5 -152.69(12) . . . . ?
N1 K1 Si1 N5 -20.14(17) . . . . ?
N4 K1 Si1 N5 156.30(14) . . . . ?
N3 K1 Si1 N5 109.73(12) . . . . ?
Si2 K1 Si1 N5 23.30(11) . . . . ?
K2 K1 Si1 N5 -46.03(11) . . . . ?
N5 K1 Si1 C21 121.42(14) . . . . ?
N2 K1 Si1 C21 -31.26(10) . . . . ?
N1 K1 Si1 C21 101.28(16) . . . . ?
N4 K1 Si1 C21 -82.27(12) . . . . ?
N3 K1 Si1 C21 -128.84(10) . . . . ?
Si2 K1 Si1 C21 144.72(9) . . . . ?
K2 K1 Si1 C21 75.39(9) . . . . ?
N5 K1 Si1 C22 -132.87(15) . . . . ?
N2 K1 Si1 C22 74.44(11) . . . . ?
N1 K1 Si1 C22 -153.02(16) . . . . ?
N4 K1 Si1 C22 23.43(13) . . . . ?
N3 K1 Si1 C22 -23.14(11) . . . . ?
Si2 K1 Si1 C22 -109.58(10) . . . . ?
K2 K1 Si1 C22 -178.91(10) . . . . ?
N5 K1 Si1 C20 -14.1(4) . . . . ?
N2 K1 Si1 C20 -166.8(3) . . . . ?
N1 K1 Si1 C20 -34.2(4) . . . . ?
N4 K1 Si1 C20 142.2(4) . . . . ?
N3 K1 Si1 C20 95.6(4) . . . . ?
Si2 K1 Si1 C20 9.2(3) . . . . ?
K2 K1 Si1 C20 -60.1(3) . . . . ?
N5 K1 Si1 K2 46.03(11) . . . . ?
N2 K1 Si1 K2 -106.65(5) . . . . ?
N1 K1 Si1 K2 25.89(13) . . . . ?
N4 K1 Si1 K2 -157.67(8) . . . . ?
N3 K1 Si1 K2 155.77(5) . . . . ?
Si2 K1 Si1 K2 69.33(2) . . . . ?
Si1 N5 Si2 C23 157.80(17) . . . . ?
K2 N5 Si2 C23 -94.93(14) . . . . ?
K1 N5 Si2 C23 29.16(15) . . . . ?
Si1 N5 Si2 C24 36.3(2) . . . . ?
K2 N5 Si2 C24 143.55(14) . . . . ?
K1 N5 Si2 C24 -92.36(15) . . . . ?
Si1 N5 Si2 C25 -84.5(2) . . . . ?
K2 N5 Si2 C25 22.77(16) . . . . ?
K1 N5 Si2 C25 146.86(14) . . . . ?
Si1 N5 Si2 K1 128.6(2) . . . . ?
K2 N5 Si2 K1 -124.09(11) . . . . ?
Si1 N5 Si2 K2 -107.27(19) . . . . ?
K1 N5 Si2 K2 124.09(11) . . . . ?
N2 K1 Si2 N5 -14.72(13) . . . . ?
N1 K1 Si2 N5 137.19(12) . . . . ?
N4 K1 Si2 N5 -154.27(13) . . . . ?
N3 K1 Si2 N5 -119.98(11) . . . . ?
Si1 K1 Si2 N5 -21.75(10) . . . . ?
K2 K1 Si2 N5 38.94(10) . . . . ?
N5 K1 Si2 C23 -150.15(15) . . . . ?
N2 K1 Si2 C23 -164.87(14) . . . . ?
N1 K1 Si2 C23 -12.95(13) . . . . ?
N4 K1 Si2 C23 55.58(15) . . . . ?
N3 K1 Si2 C23 89.88(12) . . . . ?
Si1 K1 Si2 C23 -171.90(12) . . . . ?
K2 K1 Si2 C23 -111.20(11) . . . . ?
N5 K1 Si2 C24 108.63(15) . . . . ?
N2 K1 Si2 C24 93.91(14) . . . . ?
N1 K1 Si2 C24 -114.18(13) . . . . ?
N4 K1 Si2 C24 -45.65(15) . . . . ?
N3 K1 Si2 C24 -11.35(13) . . . . ?
Si1 K1 Si2 C24 86.88(11) . . . . ?
K2 K1 Si2 C24 147.57(12) . . . . ?
N5 K1 Si2 C25 -71.5(2) . . . . ?
N2 K1 Si2 C25 -86.2(2) . . . . ?
N1 K1 Si2 C25 65.7(2) . . . . ?
N4 K1 Si2 C25 134.2(2) . . . . ?
N3 K1 Si2 C25 168.5(2) . . . . ?
Si1 K1 Si2 C25 -93.2(2) . . . . ?
K2 K1 Si2 C25 -32.6(2) . . . . ?
N5 K1 Si2 K2 -38.94(10) . . . . ?
N2 K1 Si2 K2 -53.66(9) . . . . ?
N1 K1 Si2 K2 98.25(7) . . . . ?
N4 K1 Si2 K2 166.78(9) . . . . ?
N3 K1 Si2 K2 -158.92(5) . . . . ?
Si1 K1 Si2 K2 -60.69(2) . . . . ?
Si2 N5 K2 N6 -118.26(10) . . . 2_866 ?
Si1 N5 K2 N6 12.40(13) . . . 2_866 ?
K1 N5 K2 N6 127.02(9) . . . 2_866 ?
Si2 N5 K2 N6 89.98(11) . . . . ?
Si1 N5 K2 N6 -139.37(8) . . . . ?
K1 N5 K2 N6 -24.75(12) . . . . ?
Si2 N5 K2 C30 -45.71(14) . . . 2_866 ?
Si1 N5 K2 C30 84.95(12) . . . 2_866 ?
K1 N5 K2 C30 -160.43(10) . . . 2_866 ?
Si2 N5 K2 Si1 -130.65(14) . . . . ?
K1 N5 K2 Si1 114.62(12) . . . . ?
Si2 N5 K2 Si4 114.09(8) . . . . ?
Si1 N5 K2 Si4 -115.26(7) . . . . ?
K1 N5 K2 Si4 -0.63(9) . . . . ?
Si2 N5 K2 Si4 -81.82(11) . . . 2_866 ?
Si1 N5 K2 Si4 48.83(11) . . . 2_866 ?
K1 N5 K2 Si4 163.45(4) . . . 2_866 ?
Si1 N5 K2 Si2 130.65(14) . . . . ?
K1 N5 K2 Si2 -114.72(13) . . . . ?
Si2 N5 K2 Si3 63.16(10) . . . . ?
Si1 N5 K2 Si3 -166.19(6) . . . . ?
K1 N5 K2 Si3 -51.56(9) . . . . ?
Si2 N5 K2 K2 156.87(12) . . . 2_866 ?
Si1 N5 K2 K2 -72.5(2) . . . 2_866 ?
K1 N5 K2 K2 42.1(2) . . . 2_866 ?
Si2 N5 K2 K1 114.72(13) . . . . ?
Si1 N5 K2 K1 -114.62(12) . . . . ?
N5 Si1 K2 N6 -170.60(10) . . . 2_866 ?
C21 Si1 K2 N6 61.73(11) . . . 2_866 ?
C22 Si1 K2 N6 157.7(6) . . . 2_866 ?
C20 Si1 K2 N6 -46.05(12) . . . 2_866 ?
K1 Si1 K2 N6 151.41(5) . . . 2_866 ?
N5 Si1 K2 N6 65.30(13) . . . . ?
C21 Si1 K2 N6 -62.37(13) . . . . ?
C22 Si1 K2 N6 33.6(6) . . . . ?
C20 Si1 K2 N6 -170.15(14) . . . . ?
K1 Si1 K2 N6 27.30(10) . . . . ?
C21 Si1 K2 N5 -127.67(13) . . . . ?
C22 Si1 K2 N5 -31.7(6) . . . . ?
C20 Si1 K2 N5 124.55(14) . . . . ?
K1 Si1 K2 N5 -38.00(8) . . . . ?
N5 Si1 K2 C30 -110.01(12) . . . 2_866 ?
C21 Si1 K2 C30 122.32(13) . . . 2_866 ?
C22 Si1 K2 C30 -141.7(6) . . . 2_866 ?
C20 Si1 K2 C30 14.54(14) . . . 2_866 ?
K1 Si1 K2 C30 -148.01(9) . . . 2_866 ?
N5 Si1 K2 Si4 77.30(9) . . . . ?
C21 Si1 K2 Si4 -50.37(10) . . . . ?
C22 Si1 K2 Si4 45.6(6) . . . . ?
C20 Si1 K2 Si4 -158.15(11) . . . . ?
K1 Si1 K2 Si4 39.31(3) . . . . ?
N5 Si1 K2 Si4 -143.56(9) . . . 2_866 ?
C21 Si1 K2 Si4 88.77(10) . . . 2_866 ?
C22 Si1 K2 Si4 -175.3(6) . . . 2_866 ?
C20 Si1 K2 Si4 -19.01(11) . . . 2_866 ?
K1 Si1 K2 Si4 178.45(2) . . . 2_866 ?
N5 Si1 K2 Si2 -25.76(8) . . . . ?
C21 Si1 K2 Si2 -153.44(10) . . . . ?
C22 Si1 K2 Si2 -57.5(6) . . . . ?
C20 Si1 K2 Si2 98.79(11) . . . . ?
K1 Si1 K2 Si2 -63.76(2) . . . . ?
N5 Si1 K2 Si3 21.39(9) . . . . ?
C21 Si1 K2 Si3 -106.28(10) . . . . ?
C22 Si1 K2 Si3 -10.3(6) . . . . ?
C20 Si1 K2 Si3 145.94(11) . . . . ?
K1 Si1 K2 Si3 -16.61(4) . . . . ?
N5 Si1 K2 K2 153.23(9) . . . 2_866 ?
C21 Si1 K2 K2 25.56(11) . . . 2_866 ?
C22 Si1 K2 K2 121.5(6) . . . 2_866 ?
C20 Si1 K2 K2 -82.21(12) . . . 2_866 ?
K1 Si1 K2 K2 115.24(4) . . . 2_866 ?
N5 Si1 K2 K1 38.00(8) . . . . ?
C21 Si1 K2 K1 -89.68(9) . . . . ?
C22 Si1 K2 K1 6.3(6) . . . . ?
C20 Si1 K2 K1 162.55(11) . . . . ?
N5 Si2 K2 N6 88.13(12) . . . 2_866 ?
C23 Si2 K2 N6 -168.96(13) . . . 2_866 ?
C24 Si2 K2 N6 14.1(2) . . . 2_866 ?
C25 Si2 K2 N6 -69.75(15) . . . 2_866 ?
K1 Si2 K2 N6 127.82(7) . . . 2_866 ?
N5 Si2 K2 N6 -108.15(11) . . . . ?
C23 Si2 K2 N6 -5.24(12) . . . . ?
C24 Si2 K2 N6 177.77(19) . . . . ?
C25 Si2 K2 N6 93.97(14) . . . . ?
K1 Si2 K2 N6 -68.46(6) . . . . ?
C23 Si2 K2 N5 102.91(14) . . . . ?
C24 Si2 K2 N5 -74.1(2) . . . . ?
C25 Si2 K2 N5 -157.88(16) . . . . ?
K1 Si2 K2 N5 39.69(10) . . . . ?
N5 Si2 K2 C30 141.05(13) . . . 2_866 ?
C23 Si2 K2 C30 -116.04(14) . . . 2_866 ?
C24 Si2 K2 C30 67.0(2) . . . 2_866 ?
C25 Si2 K2 C30 -16.84(15) . . . 2_866 ?
K1 Si2 K2 C30 -179.27(9) . . . 2_866 ?
N5 Si2 K2 Si1 28.93(10) . . . . ?
C23 Si2 K2 Si1 131.84(11) . . . . ?
C24 Si2 K2 Si1 -45.15(19) . . . . ?
C25 Si2 K2 Si1 -128.95(13) . . . . ?
K1 Si2 K2 Si1 68.61(2) . . . . ?
N5 Si2 K2 Si4 -76.74(10) . . . . ?
C23 Si2 K2 Si4 26.17(11) . . . . ?
C24 Si2 K2 Si4 -150.82(19) . . . . ?
C25 Si2 K2 Si4 125.37(13) . . . . ?
K1 Si2 K2 Si4 -37.06(3) . . . . ?
N5 Si2 K2 Si4 118.01(10) . . . 2_866 ?
C23 Si2 K2 Si4 -139.07(11) . . . 2_866 ?
C24 Si2 K2 Si4 43.94(19) . . . 2_866 ?
C25 Si2 K2 Si4 -39.87(13) . . . 2_866 ?
K1 Si2 K2 Si4 157.70(3) . . . 2_866 ?
N5 Si2 K2 Si3 -124.89(10) . . . . ?
C23 Si2 K2 Si3 -21.98(11) . . . . ?
C24 Si2 K2 Si3 161.04(19) . . . . ?
C25 Si2 K2 Si3 77.23(13) . . . . ?
K1 Si2 K2 Si3 -85.20(2) . . . . ?
N5 Si2 K2 K2 -148.23(16) . . . 2_866 ?
C23 Si2 K2 K2 -45.31(18) . . . 2_866 ?
C24 Si2 K2 K2 137.7(2) . . . 2_866 ?
C25 Si2 K2 K2 53.89(18) . . . 2_866 ?
K1 Si2 K2 K2 -108.54(13) . . . 2_866 ?
N5 Si2 K2 K1 -39.69(9) . . . . ?
C23 Si2 K2 K1 63.23(11) . . . . ?
C24 Si2 K2 K1 -113.76(19) . . . . ?
C25 Si2 K2 K1 162.43(13) . . . . ?
N5 K1 K2 N6 -87.02(12) . . . 2_866 ?
N2 K1 K2 N6 31.98(9) . . . 2_866 ?
N1 K1 K2 N6 141.26(10) . . . 2_866 ?
N4 K1 K2 N6 84.75(17) . . . 2_866 ?
N3 K1 K2 N6 -88.04(11) . . . 2_866 ?
Si2 K1 K2 N6 -119.45(8) . . . 2_866 ?
Si1 K1 K2 N6 -51.90(8) . . . 2_866 ?
N5 K1 K2 N6 160.26(10) . . . . ?
N2 K1 K2 N6 -80.74(7) . . . . ?
N1 K1 K2 N6 28.53(8) . . . . ?
N4 K1 K2 N6 -27.97(16) . . . . ?
N3 K1 K2 N6 159.24(9) . . . . ?
Si2 K1 K2 N6 127.83(5) . . . . ?
Si1 K1 K2 N6 -164.62(5) . . . . ?
N2 K1 K2 N5 118.99(9) . . . . ?
N1 K1 K2 N5 -131.73(10) . . . . ?
N4 K1 K2 N5 171.77(18) . . . . ?
N3 K1 K2 N5 -1.02(11) . . . . ?
Si2 K1 K2 N5 -32.43(8) . . . . ?
Si1 K1 K2 N5 35.12(8) . . . . ?
N5 K1 K2 C30 33.82(19) . . . 2_866 ?
N2 K1 K2 C30 152.81(17) . . . 2_866 ?
N1 K1 K2 C30 -97.91(18) . . . 2_866 ?
N4 K1 K2 C30 -154.4(2) . . . 2_866 ?
N3 K1 K2 C30 32.80(19) . . . 2_866 ?
Si2 K1 K2 C30 1.39(17) . . . 2_866 ?
Si1 K1 K2 C30 68.94(17) . . . 2_866 ?
N5 K1 K2 Si1 -35.12(8) . . . . ?
N2 K1 K2 Si1 83.87(5) . . . . ?
N1 K1 K2 Si1 -166.85(6) . . . . ?
N4 K1 K2 Si1 136.65(15) . . . . ?
N3 K1 K2 Si1 -36.14(8) . . . . ?
Si2 K1 K2 Si1 -67.55(2) . . . . ?
N5 K1 K2 Si4 179.39(9) . . . . ?
N2 K1 K2 Si4 -61.62(5) . . . . ?
N1 K1 K2 Si4 47.66(6) . . . . ?
N4 K1 K2 Si4 -8.84(15) . . . . ?
N3 K1 K2 Si4 178.37(8) . . . . ?
Si2 K1 K2 Si4 146.96(3) . . . . ?
Si1 K1 K2 Si4 -145.49(3) . . . . ?
N5 K1 K2 Si4 -39.53(10) . . . 2_866 ?
N2 K1 K2 Si4 79.47(8) . . . 2_866 ?
N1 K1 K2 Si4 -171.25(9) . . . 2_866 ?
N4 K1 K2 Si4 132.24(16) . . . 2_866 ?
N3 K1 K2 Si4 -40.54(11) . . . 2_866 ?
Si2 K1 K2 Si4 -71.95(7) . . . 2_866 ?
Si1 K1 K2 Si4 -4.40(7) . . . 2_866 ?
N5 K1 K2 Si2 32.43(8) . . . . ?
N2 K1 K2 Si2 151.42(5) . . . . ?
N1 K1 K2 Si2 -99.30(6) . . . . ?
N4 K1 K2 Si2 -155.80(16) . . . . ?
N3 K1 K2 Si2 31.41(8) . . . . ?
Si1 K1 K2 Si2 67.55(2) . . . . ?
N5 K1 K2 Si3 135.19(9) . . . . ?
N2 K1 K2 Si3 -105.82(5) . . . . ?
N1 K1 K2 Si3 3.46(6) . . . . ?
N4 K1 K2 Si3 -53.04(15) . . . . ?
N3 K1 K2 Si3 134.17(8) . . . . ?
Si2 K1 K2 Si3 102.76(2) . . . . ?
Si1 K1 K2 Si3 170.31(3) . . . . ?
N5 K1 K2 K2 -164.23(9) . . . 2_866 ?
N2 K1 K2 K2 -45.23(6) . . . 2_866 ?
N1 K1 K2 K2 64.05(7) . . . 2_866 ?
N4 K1 K2 K2 7.54(16) . . . 2_866 ?
N3 K1 K2 K2 -165.24(8) . . . 2_866 ?
Si2 K1 K2 K2 163.35(4) . . . 2_866 ?
Si1 K1 K2 K2 -129.10(4) . . . 2_866 ?
N6 K2 N6 Si4 -102.78(11) 2_866 . . . ?
N5 K2 N6 Si4 56.63(13) . . . . ?
C30 K2 N6 Si4 -161.15(12) 2_866 . . . ?
Si1 K2 N6 Si4 23.22(17) . . . . ?
Si4 K2 N6 Si4 -129.51(9) 2_866 . . . ?
Si2 K2 N6 Si4 87.80(11) . . . . ?
Si3 K2 N6 Si4 129.33(17) . . . . ?
K2 K2 N6 Si4 -102.78(11) 2_866 . . . ?
K1 K2 N6 Si4 43.98(10) . . . . ?
N6 K2 N6 Si3 127.89(12) 2_866 . . . ?
N5 K2 N6 Si3 -72.70(12) . . . . ?
C30 K2 N6 Si3 69.53(13) 2_866 . . . ?
Si1 K2 N6 Si3 -106.11(11) . . . . ?
Si4 K2 N6 Si3 -129.33(17) . . . . ?
Si4 K2 N6 Si3 101.17(10) 2_866 . . . ?
Si2 K2 N6 Si3 -41.53(12) . . . . ?
K2 K2 N6 Si3 127.89(12) 2_866 . . . ?
K1 K2 N6 Si3 -85.35(10) . . . . ?
N6 K2 N6 K2 0.0 2_866 . . 2_866 ?
N5 K2 N6 K2 159.41(7) . . . 2_866 ?
C30 K2 N6 K2 -58.36(9) 2_866 . . 2_866 ?
Si1 K2 N6 K2 126.00(7) . . . 2_866 ?
Si4 K2 N6 K2 102.78(11) . . . 2_866 ?
Si4 K2 N6 K2 -26.72(5) 2_866 . . 2_866 ?
Si2 K2 N6 K2 -169.42(4) . . . 2_866 ?
Si3 K2 N6 K2 -127.89(12) . . . 2_866 ?
K1 K2 N6 K2 146.76(4) . . . 2_866 ?
Si4 N6 Si3 C26 -46.4(2) . . . . ?
K2 N6 Si3 C26 167.21(15) 2_866 . . . ?
K2 N6 Si3 C26 70.45(15) . . . . ?
Si4 N6 Si3 C27 -164.70(17) . . . . ?
K2 N6 Si3 C27 48.88(19) 2_866 . . . ?
K2 N6 Si3 C27 -47.88(16) . . . . ?
Si4 N6 Si3 C28 75.0(2) . . . . ?
K2 N6 Si3 C28 -71.41(18) 2_866 . . . ?
K2 N6 Si3 C28 -168.17(13) . . . . ?
Si4 N6 Si3 K2 -116.82(19) . . . . ?
K2 N6 Si3 K2 96.76(14) 2_866 . . . ?
N6 K2 Si3 N6 -57.25(14) 2_866 . . . ?
N5 K2 Si3 N6 121.63(12) . . . . ?
C30 K2 Si3 N6 -112.99(15) 2_866 . . . ?
Si1 K2 Si3 N6 110.26(11) . . . . ?
Si4 K2 Si3 N6 29.14(11) . . . . ?
Si4 K2 Si3 N6 -84.23(11) 2_866 . . . ?
Si2 K2 Si3 N6 145.11(11) . . . . ?
K2 K2 Si3 N6 -40.19(11) 2_866 . . . ?
K1 K2 Si3 N6 97.57(11) . . . . ?
N6 K2 Si3 C26 -177.22(12) 2_866 . . . ?
N6 K2 Si3 C26 -119.97(16) . . . . ?
N5 K2 Si3 C26 1.66(12) . . . . ?
C30 K2 Si3 C26 127.04(15) 2_866 . . . ?
Si1 K2 Si3 C26 -9.71(12) . . . . ?
Si4 K2 Si3 C26 -90.83(11) . . . . ?
Si4 K2 Si3 C26 155.80(11) 2_866 . . . ?
Si2 K2 Si3 C26 25.14(11) . . . . ?
K2 K2 Si3 C26 -160.16(11) 2_866 . . . ?
K1 K2 Si3 C26 -22.40(11) . . . . ?
N6 K2 Si3 C27 78.62(12) 2_866 . . . ?
N6 K2 Si3 C27 135.88(16) . . . . ?
N5 K2 Si3 C27 -102.50(12) . . . . ?
C30 K2 Si3 C27 22.89(15) 2_866 . . . ?
Si1 K2 Si3 C27 -113.87(12) . . . . ?
Si4 K2 Si3 C27 165.02(12) . . . . ?
Si4 K2 Si3 C27 51.65(11) 2_866 . . . ?
Si2 K2 Si3 C27 -79.01(11) . . . . ?
K2 K2 Si3 C27 95.68(11) 2_866 . . . ?
K1 K2 Si3 C27 -126.56(11) . . . . ?
N6 K2 Si3 C28 -26.0(3) 2_866 . . . ?
N6 K2 Si3 C28 31.3(3) . . . . ?
N5 K2 Si3 C28 152.9(3) . . . . ?
C30 K2 Si3 C28 -81.7(3) 2_866 . . . ?
Si1 K2 Si3 C28 141.5(3) . . . . ?
Si4 K2 Si3 C28 60.4(3) . . . . ?
Si4 K2 Si3 C28 -52.9(3) 2_866 . . . ?
Si2 K2 Si3 C28 176.4(3) . . . . ?
K2 K2 Si3 C28 -8.9(3) 2_866 . . . ?
K1 K2 Si3 C28 128.9(3) . . . . ?
Si3 N6 Si4 C30 -155.0(2) . . . . ?
K2 N6 Si4 C30 -1.7(2) 2_866 . . . ?
K2 N6 Si4 C30 84.1(2) . . . . ?
Si3 N6 Si4 C29 -35.5(2) . . . . ?
K2 N6 Si4 C29 117.80(15) 2_866 . . . ?
K2 N6 Si4 C29 -156.38(14) . . . . ?
Si3 N6 Si4 C31 86.6(2) . . . . ?
K2 N6 Si4 C31 -120.16(19) 2_866 . . . ?
K2 N6 Si4 C31 -34.3(2) . . . . ?
Si3 N6 Si4 K2 120.90(19) . . . . ?
K2 N6 Si4 K2 -85.82(8) 2_866 . . . ?
Si3 N6 Si4 K2 -153.3(2) . . . 2_866 ?
K2 N6 Si4 K2 85.82(8) . . . 2_866 ?
N6 K2 Si4 N6 81.66(12) 2_866 . . . ?
N5 K2 Si4 N6 -135.00(12) . . . . ?
C30 K2 Si4 N6 23.27(14) 2_866 . . . ?
Si1 K2 Si4 N6 -165.05(11) . . . . ?
Si4 K2 Si4 N6 58.06(11) 2_866 . . . ?
Si2 K2 Si4 N6 -108.33(11) . . . . ?
Si3 K2 Si4 N6 -26.52(11) . . . . ?
K2 K2 Si4 N6 58.06(11) 2_866 . . . ?
K1 K2 Si4 N6 -135.34(11) . . . . ?
N6 K2 Si4 C30 -29.59(18) 2_866 . . . ?
N6 K2 Si4 C30 -111.2(2) . . . . ?
N5 K2 Si4 C30 113.75(18) . . . . ?
C30 K2 Si4 C30 -87.97(18) 2_866 . . . ?
Si1 K2 Si4 C30 83.71(18) . . . . ?
Si4 K2 Si4 C30 -53.19(17) 2_866 . . . ?
Si2 K2 Si4 C30 140.43(17) . . . . ?
Si3 K2 Si4 C30 -137.77(18) . . . . ?
K2 K2 Si4 C30 -53.19(17) 2_866 . . . ?
K1 K2 Si4 C30 113.42(17) . . . . ?
N6 K2 Si4 C29 148.1(3) 2_866 . . . ?
N6 K2 Si4 C29 66.5(3) . . . . ?
N5 K2 Si4 C29 -68.5(3) . . . . ?
C30 K2 Si4 C29 89.7(3) 2_866 . . . ?
Si1 K2 Si4 C29 -98.6(3) . . . . ?
Si4 K2 Si4 C29 124.5(3) 2_866 . . . ?
Si2 K2 Si4 C29 -41.9(3) . . . . ?
Si3 K2 Si4 C29 39.9(3) . . . . ?
K2 K2 Si4 C29 124.5(3) 2_866 . . . ?
K1 K2 Si4 C29 -68.9(3) . . . . ?
N6 K2 Si4 C31 -132.23(19) 2_866 . . . ?
N6 K2 Si4 C31 146.1(2) . . . . ?
N5 K2 Si4 C31 11.11(19) . . . . ?
C30 K2 Si4 C31 169.4(2) 2_866 . . . ?
Si1 K2 Si4 C31 -18.94(19) . . . . ?
Si4 K2 Si4 C31 -155.84(19) 2_866 . . . ?
Si2 K2 Si4 C31 37.78(19) . . . . ?
Si3 K2 Si4 C31 119.59(19) . . . . ?
K2 K2 Si4 C31 -155.84(19) 2_866 . . . ?
K1 K2 Si4 C31 10.77(19) . . . . ?
N6 K2 Si4 K2 23.60(5) 2_866 . . 2_866 ?
N6 K2 Si4 K2 -58.06(11) . . . 2_866 ?
N5 K2 Si4 K2 166.94(5) . . . 2_866 ?
C30 K2 Si4 K2 -34.79(9) 2_866 . . 2_866 ?
Si1 K2 Si4 K2 136.90(3) . . . 2_866 ?
Si4 K2 Si4 K2 0.0 2_866 . . 2_866 ?
Si2 K2 Si4 K2 -166.39(3) . . . 2_866 ?
Si3 K2 Si4 K2 -84.58(3) . . . 2_866 ?
K1 K2 Si4 K2 166.61(2) . . . 2_866 ?
N6 Si4 C30 K2 1.4(2) . . . 2_866 ?
C29 Si4 C30 K2 -125.47(13) . . . 2_866 ?
C31 Si4 C30 K2 124.27(14) . . . 2_866 ?
K2 Si4 C30 K2 53.61(12) . . . 2_866 ?
C98 C93 C94 C95 0.0 . . . . ?
C93 C94 C95 C96 0.0 . . . . ?
C94 C95 C96 C97 0.0 . . . . ?
C95 C96 C97 C98 0.0 . . . . ?
C96 C97 C98 C99 -179.0(6) . . . . ?
C96 C97 C98 C93 0.0 . . . . ?
C94 C93 C98 C99 179.0(6) . . . . ?
C94 C93 C98 C97 0.0 . . . . ?
C105 C100 C101 C102 0.0 . . . . ?
C105 C100 C101 C106 179.0(14) . . . . ?
C100 C101 C102 C103 0.0 . . . . ?
C106 C101 C102 C103 -178.9(15) . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 C105 0.0 . . . . ?
C103 C104 C105 C100 0.0 . . . . ?
C101 C100 C105 C104 0.0 . . . . ?

_diffrn_measured_fraction_theta_max 0.860
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.350
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.071
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_amao228
_database_code_depnum_ccdc_archive 'CCDC 1537857'
_audit_update_record             
;
2017-03-14 deposited with the CCDC.
2017-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H51 K N2 O6 Si2'
_chemical_formula_sum            'C21 H51 K N2 O6 Si2'
_chemical_formula_weight         522.91

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'
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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3630(6)
_cell_length_b                   10.6131(6)
_cell_length_c                   15.7120(6)
_cell_angle_alpha                88.518(4)
_cell_angle_beta                 84.889(4)
_cell_angle_gamma                61.994(6)
_cell_volume                     1519.39(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    24719
_cell_measurement_theta_min      3.2739
_cell_measurement_theta_max      30.1782

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_F_000             572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.287
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.92600
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       'omega scans'
__diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54199
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.280
_diffrn_reflns_theta_max         30.245
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8527
_reflns_number_gt                7331
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0312P)²+0.4300P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8527
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0752
_refine_ls_wR_factor_gt          0.0709
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
K1 K 0.37096(2) 0.42313(2) 0.75792(2) 0.01893(5) Uani 1 1 d . . . . .
Si1 Si 0.06057(3) 0.76980(3) 0.83031(2) 0.01864(6) Uani 1 1 d . . . . .
Si2 Si 0.17720(3) 0.76850(3) 0.64269(2) 0.01697(6) Uani 1 1 d . . . . .
O1 O 0.11747(9) 0.39653(8) 0.76820(5) 0.02644(17) Uani 1 1 d . . . . .
O2 O 0.23419(10) 0.36064(10) 0.59072(6) 0.0362(2) Uani 1 1 d . . . . .
O3 O 0.55049(8) 0.11116(8) 0.72735(5) 0.02138(15) Uani 1 1 d . . . . .
O4 O 0.64908(8) 0.30073(8) 0.65765(5) 0.02474(16) Uani 1 1 d . . . . .
O5 O 0.52599(8) 0.31995(8) 0.91088(5) 0.02298(16) Uani 1 1 d . . . . .
O6 O 0.53831(9) 0.54139(8) 0.81916(5) 0.02535(16) Uani 1 1 d . . . . .
N1 N 0.32801(10) 0.19643(9) 0.87194(6) 0.02049(17) Uani 1 1 d . . . . .
N2 N 0.16433(9) 0.70758(9) 0.73942(5) 0.01894(17) Uani 1 1 d . . . . .
C1 C 0.16938(12) 0.24935(12) 0.88906(7) 0.0257(2) Uani 1 1 d . . . . .
H1A H 0.1285 0.3341 0.9276 0.031 Uiso 1 1 calc R U . . .
H1B H 0.1516 0.1748 0.9188 0.031 Uiso 1 1 calc R U . . .
C2 C 0.09025(12) 0.28923(12) 0.80868(8) 0.0261(2) Uani 1 1 d . . . . .
H2A H 0.1269 0.2047 0.7703 0.031 Uiso 1 1 calc R U . . .
H2B H -0.0164 0.3256 0.8229 0.031 Uiso 1 1 calc R U . . .
C3 C 0.03466(12) 0.46093(12) 0.69720(8) 0.0281(2) Uani 1 1 d . . . . .
H3A H 0.0325 0.5543 0.6868 0.034 Uiso 1 1 calc R U . . .
H3B H -0.0676 0.4790 0.7117 0.034 Uiso 1 1 calc R U . . .
C4 C 0.09455(13) 0.37170(13) 0.61648(8) 0.0291(2) Uani 1 1 d . . . . .
H4A H 0.1036 0.2756 0.6267 0.035 Uiso 1 1 calc R U . . .
H4B H 0.0274 0.4168 0.5711 0.035 Uiso 1 1 calc R U . . .
C5 C 0.28880(17) 0.2930(2) 0.50933(10) 0.0506(4) Uani 1 1 d . . . . .
H5A H 0.2178 0.3451 0.4677 0.076 Uiso 1 1 calc R U . . .
H5B H 0.3042 0.1946 0.5125 0.076 Uiso 1 1 calc R U . . .
H5C H 0.3822 0.2924 0.4915 0.076 Uiso 1 1 calc R U . . .
C6 C 0.39896(12) 0.05640(11) 0.82768(7) 0.0237(2) Uani 1 1 d . . . . .
H6A H 0.3308 0.0149 0.8331 0.028 Uiso 1 1 calc R U . . .
H6B H 0.4874 -0.0082 0.8564 0.028 Uiso 1 1 calc R U . . .
C7 C 0.44307(12) 0.06284(11) 0.73418(7) 0.0230(2) Uani 1 1 d . . . . .
H7A H 0.4839 -0.0329 0.7070 0.028 Uiso 1 1 calc R U . . .
H7B H 0.3564 0.1292 0.7047 0.028 Uiso 1 1 calc R U . . .
C8 C 0.61687(12) 0.09630(12) 0.64268(7) 0.0248(2) Uani 1 1 d . . . . .
H8A H 0.5411 0.1508 0.6031 0.030 Uiso 1 1 calc R U . . .
H8B H 0.6667 -0.0054 0.6244 0.030 Uiso 1 1 calc R U . . .
C9 C 0.72597(11) 0.15183(12) 0.64058(7) 0.0244(2) Uani 1 1 d . . . . .
H9A H 0.7962 0.1037 0.6841 0.029 Uiso 1 1 calc R U . . .
H9B H 0.7817 0.1325 0.5837 0.029 Uiso 1 1 calc R U . . .
C10 C 0.74488(13) 0.36232(14) 0.64971(8) 0.0315(3) Uani 1 1 d . . . . .
H10A H 0.7866 0.3529 0.5903 0.047 Uiso 1 1 calc R U . . .
H10B H 0.8242 0.3130 0.6871 0.047 Uiso 1 1 calc R U . . .
H10C H 0.6901 0.4636 0.6663 0.047 Uiso 1 1 calc R U . . .
C11 C 0.39466(13) 0.19223(12) 0.95112(7) 0.0249(2) Uani 1 1 d . . . . .
H11A H 0.4028 0.1088 0.9845 0.030 Uiso 1 1 calc R U . . .
H11B H 0.3298 0.2793 0.9858 0.030 Uiso 1 1 calc R U . . .
C12 C 0.54508(12) 0.18263(11) 0.93494(7) 0.0247(2) Uani 1 1 d . . . . .
H12A H 0.5978 0.1522 0.9873 0.030 Uiso 1 1 calc R U . . .
H12B H 0.6033 0.1119 0.8887 0.030 Uiso 1 1 calc R U . . .
C13 C 0.66136(12) 0.32126(12) 0.88886(7) 0.0251(2) Uani 1 1 d . . . . .
H13A H 0.7054 0.2729 0.8328 0.030 Uiso 1 1 calc R U . . .
H13B H 0.7309 0.2702 0.9323 0.030 Uiso 1 1 calc R U . . .
C14 C 0.63142(12) 0.47398(12) 0.88492(7) 0.0246(2) Uani 1 1 d . . . . .
H14A H 0.5837 0.5232 0.9403 0.030 Uiso 1 1 calc R U . . .
H14B H 0.7246 0.4784 0.8730 0.030 Uiso 1 1 calc R U . . .
C15 C 0.49544(15) 0.68894(13) 0.81561(9) 0.0347(3) Uani 1 1 d . . . . .
H15A H 0.5818 0.7023 0.7998 0.052 Uiso 1 1 calc R U . . .
H15B H 0.4504 0.7337 0.8717 0.052 Uiso 1 1 calc R U . . .
H15C H 0.4244 0.7331 0.7729 0.052 Uiso 1 1 calc R U . . .
C16 C 0.14457(13) 0.64604(13) 0.92085(7) 0.0298(2) Uani 1 1 d . . . . .
H16A H 0.1422 0.5561 0.9120 0.045 Uiso 1 1 calc R U . . .
H16B H 0.0887 0.6907 0.9750 0.045 Uiso 1 1 calc R U . . .
H16C H 0.2465 0.6270 0.9225 0.045 Uiso 1 1 calc R U . . .
C17 C -0.13149(13) 0.79081(15) 0.83243(8) 0.0335(3) Uani 1 1 d . . . . .
H17A H -0.1831 0.8555 0.7872 0.050 Uiso 1 1 calc R U . . .
H17B H -0.1847 0.8304 0.8881 0.050 Uiso 1 1 calc R U . . .
H17C H -0.1260 0.6974 0.8231 0.050 Uiso 1 1 calc R U . . .
C18 C 0.03267(16) 0.94968(13) 0.86688(9) 0.0374(3) Uani 1 1 d . . . . .
H18A H -0.0139 1.0205 0.8232 0.056 Uiso 1 1 calc R U . . .
H18B H 0.1278 0.9436 0.8758 0.056 Uiso 1 1 calc R U . . .
H18C H -0.0304 0.9783 0.9206 0.056 Uiso 1 1 calc R U . . .
C19 C 0.35656(12) 0.64554(13) 0.58174(7) 0.0288(2) Uani 1 1 d . . . . .
H19A H 0.3633 0.5509 0.5760 0.043 Uiso 1 1 calc R U . . .
H19B H 0.4380 0.6379 0.6126 0.043 Uiso 1 1 calc R U . . .
H19C H 0.3618 0.6839 0.5249 0.043 Uiso 1 1 calc R U . . .
C20 C 0.02874(12) 0.78541(13) 0.57402(7) 0.0255(2) Uani 1 1 d . . . . .
H20A H 0.0291 0.8412 0.5234 0.038 Uiso 1 1 calc R U . . .
H20B H -0.0670 0.8336 0.6070 0.038 Uiso 1 1 calc R U . . .
H20C H 0.0473 0.6901 0.5561 0.038 Uiso 1 1 calc R U . . .
C21 C 0.17171(14) 0.94947(12) 0.63936(8) 0.0293(2) Uani 1 1 d . . . . .
H21A H 0.1892 0.9723 0.5800 0.044 Uiso 1 1 calc R U . . .
H21B H 0.2478 0.9475 0.6730 0.044 Uiso 1 1 calc R U . . .
H21C H 0.0752 1.0222 0.6633 0.044 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O1 2.7613(8) . ?
K1 N2 2.7889(9) . ?
K1 O6 2.8131(8) . ?
K1 O4 2.8736(8) . ?
K1 O5 2.9078(8) . ?
K1 O3 2.9652(8) . ?
K1 N1 3.1364(9) . ?
K1 O2 3.3145(10) . ?
K1 C16 3.4183(12) . ?
K1 C13 3.5201(11) . ?
K1 C3 3.5322(11) . ?
K1 Si1 3.6915(5) . ?
Si1 N2 1.6554(9) . ?
Si1 C16 1.8859(12) . ?
Si1 C18 1.8887(12) . ?
Si1 C17 1.8931(12) . ?
Si2 N2 1.6551(9) . ?
Si2 C19 1.8827(11) . ?
Si2 C21 1.8940(12) . ?
Si2 C20 1.8948(11) . ?
O1 C2 1.4189(13) . ?
O1 C3 1.4242(14) . ?
O2 C5 1.4172(18) . ?
O2 C4 1.4179(14) . ?
O3 C8 1.4191(13) . ?
O3 C7 1.4233(12) . ?
O4 C9 1.4161(13) . ?
O4 C10 1.4182(13) . ?
O5 C13 1.4211(13) . ?
O5 C12 1.4213(13) . ?
O6 C15 1.4140(14) . ?
O6 C14 1.4146(13) . ?
N1 C11 1.4657(14) . ?
N1 C1 1.4669(14) . ?
N1 C6 1.4727(13) . ?
C1 C2 1.5091(17) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.5034(17) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.5089(15) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.4983(15) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.5122(16) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.5011(15) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
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 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

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
O1 K1 N2 80.00(3) . . ?
O1 K1 O6 150.12(3) . . ?
N2 K1 O6 83.93(3) . . ?
O1 K1 O4 137.21(3) . . ?
N2 K1 O4 121.03(3) . . ?
O6 K1 O4 72.63(2) . . ?
O1 K1 O5 111.53(2) . . ?
N2 K1 O5 122.61(2) . . ?
O6 K1 O5 57.96(2) . . ?
O4 K1 O5 88.90(2) . . ?
O1 K1 O3 90.45(2) . . ?
N2 K1 O3 161.50(2) . . ?
O6 K1 O3 111.11(2) . . ?
O4 K1 O3 57.56(2) . . ?
O5 K1 O3 75.61(2) . . ?
O1 K1 N1 57.01(2) . . ?
N2 K1 N1 126.60(2) . . ?
O6 K1 N1 117.35(2) . . ?
O4 K1 N1 112.19(2) . . ?
O5 K1 N1 59.71(2) . . ?
O3 K1 N1 57.04(2) . . ?
O1 K1 O2 56.12(2) . . ?
N2 K1 O2 85.08(3) . . ?
O6 K1 O2 147.03(2) . . ?
O4 K1 O2 86.86(2) . . ?
O5 K1 O2 149.24(2) . . ?
O3 K1 O2 76.45(2) . . ?
N1 K1 O2 94.02(2) . . ?
O1 K1 C16 73.63(3) . . ?
N2 K1 C16 54.98(3) . . ?
O6 K1 C16 76.50(3) . . ?
O4 K1 C16 149.13(3) . . ?
O5 K1 C16 74.11(3) . . ?
O3 K1 C16 137.20(3) . . ?
N1 K1 C16 81.59(3) . . ?
O2 K1 C16 120.74(3) . . ?
O1 K1 C13 134.32(3) . . ?
N2 K1 C13 122.36(3) . . ?
O6 K1 C13 42.07(2) . . ?
O4 K1 C13 69.04(3) . . ?
O5 K1 C13 23.12(2) . . ?
O3 K1 C13 75.48(2) . . ?
N1 K1 C13 79.59(3) . . ?
O2 K1 C13 149.93(3) . . ?
C16 K1 C13 87.65(3) . . ?
O1 K1 C3 22.11(3) . . ?
N2 K1 C3 67.30(3) . . ?
O6 K1 C3 150.56(3) . . ?
O4 K1 C3 127.18(3) . . ?
O5 K1 C3 133.48(3) . . ?
O3 K1 C3 98.33(2) . . ?
N1 K1 C3 78.07(3) . . ?
O2 K1 C3 40.34(3) . . ?
C16 K1 C3 81.70(3) . . ?
C13 K1 C3 156.42(3) . . ?
O1 K1 Si1 71.838(19) . . ?
N2 K1 Si1 24.976(18) . . ?
O6 K1 Si1 83.014(18) . . ?
O4 K1 Si1 141.879(18) . . ?
O5 K1 Si1 102.717(17) . . ?
O3 K1 Si1 160.439(16) . . ?
N1 K1 Si1 104.898(18) . . ?
O2 K1 Si1 99.296(18) . . ?
C16 K1 Si1 30.45(2) . . ?
C13 K1 Si1 110.76(2) . . ?
C3 K1 Si1 68.33(2) . . ?
N2 Si1 C16 110.86(5) . . ?
N2 Si1 C18 115.12(5) . . ?
C16 Si1 C18 105.04(6) . . ?
N2 Si1 C17 115.67(5) . . ?
C16 Si1 C17 104.63(6) . . ?
C18 Si1 C17 104.45(6) . . ?
N2 Si1 K1 45.35(3) . . ?
C16 Si1 K1 66.74(4) . . ?
C18 Si1 K1 137.51(5) . . ?
C17 Si1 K1 118.02(4) . . ?
N2 Si2 C19 110.96(5) . . ?
N2 Si2 C21 115.46(5) . . ?
C19 Si2 C21 104.63(6) . . ?
N2 Si2 C20 113.79(5) . . ?
C19 Si2 C20 105.88(5) . . ?
C21 Si2 C20 105.26(5) . . ?
N2 Si2 K1 43.03(3) . . ?
C19 Si2 K1 69.23(4) . . ?
C21 Si2 K1 137.66(4) . . ?
C20 Si2 K1 116.81(4) . . ?
C2 O1 C3 114.99(8) . . ?
C2 O1 K1 128.61(6) . . ?
C3 O1 K1 111.04(6) . . ?
C5 O2 C4 111.23(10) . . ?
C5 O2 K1 137.00(8) . . ?
C4 O2 K1 109.32(7) . . ?
C8 O3 C7 111.95(8) . . ?
C8 O3 K1 105.15(6) . . ?
C7 O3 K1 102.60(6) . . ?
C9 O4 C10 111.39(8) . . ?
C9 O4 K1 120.08(6) . . ?
C10 O4 K1 124.25(7) . . ?
C13 O5 C12 112.65(8) . . ?
C13 O5 K1 103.40(6) . . ?
C12 O5 K1 113.03(6) . . ?
C15 O6 C14 112.04(9) . . ?
C15 O6 K1 122.64(7) . . ?
C14 O6 K1 120.40(6) . . ?
C11 N1 C1 110.62(9) . . ?
C11 N1 C6 111.66(8) . . ?
C1 N1 C6 111.46(8) . . ?
C11 N1 K1 105.64(6) . . ?
C1 N1 K1 106.91(6) . . ?
C6 N1 K1 110.29(6) . . ?
Si2 N2 Si1 137.24(6) . . ?
Si2 N2 K1 113.09(4) . . ?
Si1 N2 K1 109.68(4) . . ?
N1 C1 C2 112.66(9) . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
O1 C2 C1 107.45(9) . . ?
O1 C2 H2A 110.2 . . ?
C1 C2 H2A 110.2 . . ?
O1 C2 H2B 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
O1 C3 C4 113.56(9) . . ?
O1 C3 K1 46.86(5) . . ?
C4 C3 K1 97.41(7) . . ?
O1 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
K1 C3 H3A 73.9 . . ?
O1 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
K1 C3 H3B 150.9 . . ?
H3A C3 H3B 107.7 . . ?
O2 C4 C3 108.40(9) . . ?
O2 C4 H4A 110.0 . . ?
C3 C4 H4A 110.0 . . ?
O2 C4 H4B 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
O2 C5 H5A 109.5 . . ?
O2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C7 113.65(9) . . ?
N1 C6 H6A 108.8 . . ?
C7 C6 H6A 108.8 . . ?
N1 C6 H6B 108.8 . . ?
C7 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
O3 C7 C6 108.39(9) . . ?
O3 C7 H7A 110.0 . . ?
C6 C7 H7A 110.0 . . ?
O3 C7 H7B 110.0 . . ?
C6 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
O3 C8 C9 108.62(9) . . ?
O3 C8 H8A 110.0 . . ?
C9 C8 H8A 110.0 . . ?
O3 C8 H8B 110.0 . . ?
C9 C8 H8B 110.0 . . ?
H8A C8 H8B 108.3 . . ?
O4 C9 C8 108.47(9) . . ?
O4 C9 H9A 110.0 . . ?
C8 C9 H9A 110.0 . . ?
O4 C9 H9B 110.0 . . ?
C8 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
O4 C10 H10A 109.5 . . ?
O4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 112.65(9) . . ?
N1 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
N1 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
O5 C12 C11 107.85(9) . . ?
O5 C12 H12A 110.1 . . ?
C11 C12 H12A 110.1 . . ?
O5 C12 H12B 110.1 . . ?
C11 C12 H12B 110.1 . . ?
H12A C12 H12B 108.4 . . ?
O5 C13 C14 108.08(9) . . ?
O5 C13 K1 53.47(5) . . ?
C14 C13 K1 86.19(6) . . ?
O5 C13 H13A 110.1 . . ?
C14 C13 H13A 110.1 . . ?
K1 C13 H13A 73.4 . . ?
O5 C13 H13B 110.1 . . ?
C14 C13 H13B 110.1 . . ?
K1 C13 H13B 160.9 . . ?
H13A C13 H13B 108.4 . . ?
O6 C14 C13 108.50(9) . . ?
O6 C14 H14A 110.0 . . ?
C13 C14 H14A 110.0 . . ?
O6 C14 H14B 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
O6 C15 H15A 109.5 . . ?
O6 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O6 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C16 K1 82.81(4) . . ?
Si1 C16 H16A 109.5 . . ?
K1 C16 H16A 61.9 . . ?
Si1 C16 H16B 109.5 . . ?
K1 C16 H16B 167.3 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
K1 C16 H16C 67.7 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

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
C19 Si2 N2 Si1 165.24(8) . . . . ?
C21 Si2 N2 Si1 46.43(10) . . . . ?
C20 Si2 N2 Si1 -75.47(9) . . . . ?
K1 Si2 N2 Si1 -179.96(11) . . . . ?
C19 Si2 N2 K1 -14.80(6) . . . . ?
C21 Si2 N2 K1 -133.61(5) . . . . ?
C20 Si2 N2 K1 104.49(5) . . . . ?
C16 Si1 N2 Si2 -166.10(8) . . . . ?
C18 Si1 N2 Si2 -47.06(10) . . . . ?
C17 Si1 N2 Si2 75.02(10) . . . . ?
K1 Si1 N2 Si2 179.96(11) . . . . ?
C16 Si1 N2 K1 13.94(6) . . . . ?
C18 Si1 N2 K1 132.98(6) . . . . ?
C17 Si1 N2 K1 -104.95(6) . . . . ?
C11 N1 C1 C2 166.23(9) . . . . ?
C6 N1 C1 C2 -68.91(11) . . . . ?
K1 N1 C1 C2 51.69(9) . . . . ?
C3 O1 C2 C1 -171.79(9) . . . . ?
K1 O1 C2 C1 36.66(12) . . . . ?
N1 C1 C2 O1 -59.08(12) . . . . ?
C2 O1 C3 C4 -78.96(12) . . . . ?
K1 O1 C3 C4 77.53(9) . . . . ?
C2 O1 C3 K1 -156.49(11) . . . . ?
C5 O2 C4 C3 -172.65(11) . . . . ?
K1 O2 C4 C3 21.96(10) . . . . ?
O1 C3 C4 O2 -65.43(12) . . . . ?
K1 C3 C4 O2 -19.51(9) . . . . ?
C11 N1 C6 C7 -130.03(10) . . . . ?
C1 N1 C6 C7 105.69(10) . . . . ?
K1 N1 C6 C7 -12.90(10) . . . . ?
C8 O3 C7 C6 169.56(9) . . . . ?
K1 O3 C7 C6 -78.18(8) . . . . ?
N1 C6 C7 O3 63.42(11) . . . . ?
C7 O3 C8 C9 178.93(9) . . . . ?
K1 O3 C8 C9 68.28(9) . . . . ?
C10 O4 C9 C8 -175.19(9) . . . . ?
K1 O4 C9 C8 27.06(11) . . . . ?
O3 C8 C9 O4 -66.07(11) . . . . ?
C1 N1 C11 C12 -162.49(9) . . . . ?
C6 N1 C11 C12 72.76(11) . . . . ?
K1 N1 C11 C12 -47.15(9) . . . . ?
C13 O5 C12 C11 -176.31(9) . . . . ?
K1 O5 C12 C11 -59.55(9) . . . . ?
N1 C11 C12 O5 76.11(11) . . . . ?
C12 O5 C13 C14 -166.84(9) . . . . ?
K1 O5 C13 C14 70.81(8) . . . . ?
C12 O5 C13 K1 122.35(8) . . . . ?
C15 O6 C14 C13 175.39(10) . . . . ?
K1 O6 C14 C13 19.58(11) . . . . ?
O5 C13 C14 O6 -62.91(11) . . . . ?
K1 C13 C14 O6 -13.39(8) . . . . ?
N2 Si1 C16 K1 -10.75(5) . . . . ?
C18 Si1 C16 K1 -135.69(5) . . . . ?
C17 Si1 C16 K1 114.60(5) . . . . ?

_refine_diff_density_max         0.349
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.042

_shelxl_version_number           2013-4




#===END

_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_amao179
_database_code_depnum_ccdc_archive 'CCDC 1537854'
_audit_update_record             
;
2017-03-14 deposited with the CCDC.
2017-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H112 K4 N8 O2 Si8'
_chemical_formula_sum            'C40 H112 K4 N8 O2 Si8'
_chemical_formula_weight         1118.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.81770(10)
_cell_length_b                   16.92720(10)
_cell_length_c                   15.89150(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.4790(10)
_cell_angle_gamma                90
_cell_volume                     3410.26(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    19257
_cell_measurement_theta_min      3.8260
_cell_measurement_theta_max      72.8810

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    3.931
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.50705
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36566
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.838
_diffrn_reflns_theta_max         73.117
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6767
_reflns_number_gt                5991
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0591P)²+0.0949P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6767
_refine_ls_number_parameters     296
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0853
_refine_ls_wR_factor_gt          0.0824
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
K1 K 0.73431(2) 0.38216(2) 0.75923(2) 0.02347(8) Uani 1 1 d . . . . .
K2 K 0.99768(2) 0.42546(2) 0.59009(2) 0.02416(8) Uani 1 1 d . . . . .
Si1 Si 1.03248(3) 0.37246(2) 0.81183(2) 0.02411(10) Uani 1 1 d . . . . .
Si2 Si 0.92801(3) 0.24583(2) 0.69387(2) 0.02218(9) Uani 1 1 d . . . . .
Si3 Si 0.89137(3) 0.36374(2) 0.36780(2) 0.02046(9) Uani 1 1 d . . . . .
Si4 Si 1.12765(3) 0.38336(2) 0.39954(2) 0.01962(9) Uani 1 1 d . . . . .
O1 O 0.54520(8) 0.43391(6) 0.79878(7) 0.0300(2) Uani 1 1 d . . . . .
N1 N 0.71748(11) 0.43376(7) 0.93715(8) 0.0308(3) Uani 1 1 d . . . . .
N2 N 0.54370(9) 0.37914(7) 0.62927(8) 0.0265(3) Uani 1 1 d . . . . .
N3 N 0.94086(9) 0.33697(7) 0.73483(7) 0.0220(2) Uani 1 1 d . . . . .
N4 N 1.00414(8) 0.40743(7) 0.41162(7) 0.0205(2) Uani 1 1 d . . . . .
C1 C 0.56377(13) 0.38576(10) 0.54144(10) 0.0355(3) Uani 1 1 d . . . . .
H1A H 0.4965 0.3871 0.5031 0.053 Uiso 1 1 calc R U . . .
H1B H 0.6051 0.3402 0.5275 0.053 Uiso 1 1 calc R U . . .
H1C H 0.6032 0.4344 0.5348 0.053 Uiso 1 1 calc R U . . .
C2 C 0.48601(12) 0.30588(9) 0.63946(10) 0.0350(3) Uani 1 1 d . . . . .
H2A H 0.4168 0.3080 0.6039 0.052 Uiso 1 1 calc R U . . .
H2B H 0.4767 0.2997 0.6992 0.052 Uiso 1 1 calc R U . . .
H2C H 0.5260 0.2609 0.6221 0.052 Uiso 1 1 calc R U . . .
C3 C 0.48437(11) 0.44884(9) 0.64930(10) 0.0293(3) Uani 1 1 d . . . . .
H3A H 0.4193 0.4527 0.6073 0.035 Uiso 1 1 calc R U . . .
H3B H 0.5273 0.4965 0.6429 0.035 Uiso 1 1 calc R U . . .
C4 C 0.45413(11) 0.44875(10) 0.73745(11) 0.0337(3) Uani 1 1 d . . . . .
H4A H 0.4232 0.5005 0.7491 0.040 Uiso 1 1 calc R U . . .
H4B H 0.4005 0.4074 0.7415 0.040 Uiso 1 1 calc R U . . .
C5 C 0.52534(13) 0.44962(10) 0.88280(10) 0.0351(3) Uani 1 1 d . . . . .
H5A H 0.4553 0.4284 0.8903 0.042 Uiso 1 1 calc R U . . .
H5B H 0.5247 0.5074 0.8924 0.042 Uiso 1 1 calc R U . . .
C6 C 0.60924(14) 0.41197(10) 0.94634(10) 0.0363(4) Uani 1 1 d . . . . .
H6A H 0.5965 0.4267 1.0043 0.044 Uiso 1 1 calc R U . . .
H6B H 0.6022 0.3539 0.9412 0.044 Uiso 1 1 calc R U . . .
C7 C 0.73475(16) 0.51839(11) 0.95202(13) 0.0473(4) Uani 1 1 d . . . . .
H7A H 0.8089 0.5311 0.9497 0.071 Uiso 1 1 calc R U . . .
H7B H 0.7173 0.5323 1.0082 0.071 Uiso 1 1 calc R U . . .
H7C H 0.6896 0.5484 0.9081 0.071 Uiso 1 1 calc R U . . .
C8 C 0.79090(17) 0.38852(12) 0.99830(12) 0.0503(5) Uani 1 1 d . . . . .
H8A H 0.7800 0.3319 0.9875 0.075 Uiso 1 1 calc R U . . .
H8B H 0.7783 0.4008 1.0562 0.075 Uiso 1 1 calc R U . . .
H8C H 0.8635 0.4026 0.9921 0.075 Uiso 1 1 calc R U . . .
C9 C 0.98868(13) 0.46999(10) 0.85160(10) 0.0354(3) Uani 1 1 d . . . . .
H9A H 0.9847 0.5093 0.8060 0.053 Uiso 1 1 calc R U . . .
H9B H 1.0395 0.4875 0.9002 0.053 Uiso 1 1 calc R U . . .
H9C H 0.9190 0.4639 0.8693 0.053 Uiso 1 1 calc R U . . .
C10 C 1.06480(14) 0.30788(11) 0.90901(10) 0.0406(4) Uani 1 1 d . . . . .
H10A H 0.9995 0.2934 0.9304 0.061 Uiso 1 1 calc R U . . .
H10B H 1.1110 0.3368 0.9532 0.061 Uiso 1 1 calc R U . . .
H10C H 1.1007 0.2599 0.8939 0.061 Uiso 1 1 calc R U . . .
C11 C 1.16429(12) 0.39278(10) 0.77588(11) 0.0362(3) Uani 1 1 d . . . . .
H11A H 1.1903 0.3444 0.7522 0.054 Uiso 1 1 calc R U . . .
H11B H 1.2149 0.4104 0.8246 0.054 Uiso 1 1 calc R U . . .
H11C H 1.1559 0.4341 0.7322 0.054 Uiso 1 1 calc R U . . .
C12 C 0.93523(13) 0.16130(9) 0.77228(10) 0.0344(3) Uani 1 1 d . . . . .
H12A H 0.9079 0.1131 0.7426 0.052 Uiso 1 1 calc R U . . .
H12B H 0.8928 0.1740 0.8170 0.052 Uiso 1 1 calc R U . . .
H12C H 1.0087 0.1529 0.7979 0.052 Uiso 1 1 calc R U . . .
C13 C 1.03000(14) 0.21784(10) 0.62487(11) 0.0387(4) Uani 1 1 d . . . . .
H13A H 1.0159 0.1642 0.6028 0.058 Uiso 1 1 calc R U . . .
H13B H 1.1004 0.2198 0.6587 0.058 Uiso 1 1 calc R U . . .
H13C H 1.0268 0.2550 0.5773 0.058 Uiso 1 1 calc R U . . .
C14 C 0.79626(12) 0.23709(9) 0.62347(10) 0.0310(3) Uani 1 1 d . . . . .
H14A H 0.7858 0.2828 0.5854 0.047 Uiso 1 1 calc R U . . .
H14B H 0.7398 0.2353 0.6589 0.047 Uiso 1 1 calc R U . . .
H14C H 0.7948 0.1886 0.5897 0.047 Uiso 1 1 calc R U . . .
C15 C 0.77595(12) 0.41175(10) 0.40866(12) 0.0388(4) Uani 1 1 d . . . . .
H15A H 0.7741 0.4681 0.3944 0.058 Uiso 1 1 calc R U . . .
H15B H 0.7834 0.4055 0.4706 0.058 Uiso 1 1 calc R U . . .
H15C H 0.7103 0.3867 0.3823 0.058 Uiso 1 1 calc R U . . .
C16 C 0.88140(12) 0.25496(9) 0.39165(10) 0.0327(3) Uani 1 1 d . . . . .
H16A H 0.8091 0.2368 0.3728 0.049 Uiso 1 1 calc R U . . .
H16B H 0.8997 0.2462 0.4530 0.049 Uiso 1 1 calc R U . . .
H16C H 0.9302 0.2254 0.3615 0.049 Uiso 1 1 calc R U . . .
C17 C 0.85823(13) 0.36943(9) 0.24838(10) 0.0348(3) Uani 1 1 d . . . . .
H17A H 0.9162 0.3468 0.2223 0.052 Uiso 1 1 calc R U . . .
H17B H 0.8480 0.4248 0.2310 0.052 Uiso 1 1 calc R U . . .
H17C H 0.7934 0.3397 0.2297 0.052 Uiso 1 1 calc R U . . .
C18 C 1.20162(11) 0.46784(8) 0.35710(10) 0.0288(3) Uani 1 1 d . . . . .
H18A H 1.2718 0.4498 0.3483 0.043 Uiso 1 1 calc R U . . .
H18B H 1.2087 0.5114 0.3981 0.043 Uiso 1 1 calc R U . . .
H18C H 1.1626 0.4861 0.3029 0.043 Uiso 1 1 calc R U . . .
C19 C 1.14487(12) 0.29893(9) 0.32511(11) 0.0349(3) Uani 1 1 d . . . . .
H19A H 1.1172 0.3143 0.2666 0.052 Uiso 1 1 calc R U . . .
H19B H 1.1064 0.2526 0.3411 0.052 Uiso 1 1 calc R U . . .
H19C H 1.2200 0.2861 0.3290 0.052 Uiso 1 1 calc R U . . .
C20 C 1.21275(12) 0.35578(10) 0.50227(10) 0.0341(3) Uani 1 1 d . . . . .
H20A H 1.2846 0.3448 0.4914 0.051 Uiso 1 1 calc R U . . .
H20B H 1.1838 0.3086 0.5262 0.051 Uiso 1 1 calc R U . . .
H20C H 1.2141 0.3996 0.5427 0.051 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O1 2.7362(10) . ?
K1 N3 2.8367(11) . ?
K1 N2 2.9579(12) . ?
K1 N1 2.9972(13) . ?
K1 C18 3.3147(14) 3_766 ?
K1 C19 3.4871(15) 4_566 ?
K1 Si2 3.6509(5) . ?
K1 Si1 3.7934(5) . ?
K1 K2 4.6727(4) . ?
K2 N4 2.8288(11) 3_766 ?
K2 N4 2.8660(11) . ?
K2 N3 2.9254(11) . ?
K2 C18 3.3353(15) 3_766 ?
K2 Si1 3.5995(5) . ?
K2 Si4 3.6275(4) 3_766 ?
K2 Si2 3.6328(5) . ?
K2 Si4 3.7338(5) . ?
K2 Si3 3.7427(4) . ?
K2 K2 3.8237(5) 3_766 ?
K2 Si3 3.8629(4) 3_766 ?
Si1 N3 1.6774(11) . ?
Si1 C9 1.8827(16) . ?
Si1 C10 1.8876(16) . ?
Si1 C11 1.8930(16) . ?
Si2 N3 1.6732(12) . ?
Si2 C13 1.8863(16) . ?
Si2 C14 1.8889(15) . ?
Si2 C12 1.8907(15) . ?
Si3 N4 1.6806(11) . ?
Si3 C17 1.8851(15) . ?
Si3 C15 1.8852(16) . ?
Si3 C16 1.8881(15) . ?
Si3 K2 3.8628(4) 3_766 ?
Si4 N4 1.6730(11) . ?
Si4 C20 1.8836(15) . ?
Si4 C19 1.8887(15) . ?
Si4 C18 1.8941(14) . ?
Si4 K2 3.6275(4) 3_766 ?
O1 C5 1.4208(18) . ?
O1 C4 1.4284(18) . ?
N1 C7 1.463(2) . ?
N1 C6 1.464(2) . ?
N1 C8 1.465(2) . ?
N2 C1 1.460(2) . ?
N2 C3 1.4639(18) . ?
N2 C2 1.4650(19) . ?
N4 K2 2.8289(11) 3_766 ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.508(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.504(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
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 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
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 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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
O1 K1 N3 173.68(3) . . ?
O1 K1 N2 59.83(3) . . ?
N3 K1 N2 126.25(3) . . ?
O1 K1 N1 60.04(4) . . ?
N3 K1 N1 113.95(4) . . ?
N2 K1 N1 119.79(4) . . ?
O1 K1 C18 100.58(4) . 3_766 ?
N3 K1 C18 79.47(3) . 3_766 ?
N2 K1 C18 82.58(4) . 3_766 ?
N1 K1 C18 111.17(4) . 3_766 ?
O1 K1 C19 82.58(3) . 4_566 ?
N3 K1 C19 99.14(3) . 4_566 ?
N2 K1 C19 85.42(4) . 4_566 ?
N1 K1 C19 84.29(4) . 4_566 ?
C18 K1 C19 163.79(4) 3_766 4_566 ?
O1 K1 Si2 158.49(3) . . ?
N3 K1 Si2 26.25(2) . . ?
N2 K1 Si2 108.47(3) . . ?
N1 K1 Si2 126.81(3) . . ?
C18 K1 Si2 95.20(3) 3_766 . ?
C19 K1 Si2 78.30(3) 4_566 . ?
O1 K1 Si1 149.44(2) . . ?
N3 K1 Si1 24.25(2) . . ?
N2 K1 Si1 148.73(3) . . ?
N1 K1 Si1 90.86(3) . . ?
C18 K1 Si1 80.31(3) 3_766 . ?
C19 K1 Si1 105.13(3) 4_566 . ?
Si2 K1 Si1 47.935(9) . . ?
O1 K1 K2 145.23(2) . . ?
N3 K1 K2 36.46(2) . . ?
N2 K1 K2 101.16(3) . . ?
N1 K1 K2 130.96(3) . . ?
C18 K1 K2 45.54(3) 3_766 . ?
C19 K1 K2 127.44(3) 4_566 . ?
Si2 K1 K2 49.924(8) . . ?
Si1 K1 K2 48.980(7) . . ?
N4 K2 N4 95.65(3) 3_766 . ?
N4 K2 N3 121.12(3) 3_766 . ?
N4 K2 N3 140.39(3) . . ?
N4 K2 C18 57.00(3) 3_766 3_766 ?
N4 K2 C18 116.21(4) . 3_766 ?
N3 K2 C18 77.92(3) . 3_766 ?
N4 K2 Si1 104.97(2) 3_766 . ?
N4 K2 Si1 157.63(3) . . ?
N3 K2 Si1 27.38(2) . . ?
C18 K2 Si1 82.97(3) 3_766 . ?
N4 K2 Si4 26.53(2) 3_766 3_766 ?
N4 K2 Si4 102.57(2) . 3_766 ?
N3 K2 Si4 104.94(2) . 3_766 ?
C18 K2 Si4 31.21(2) 3_766 3_766 ?
Si1 K2 Si4 99.770(11) . 3_766 ?
N4 K2 Si2 147.04(2) 3_766 . ?
N4 K2 Si2 113.89(2) . . ?
N3 K2 Si2 26.90(2) . . ?
C18 K2 Si2 95.18(3) 3_766 . ?
Si1 K2 Si2 49.479(9) . . ?
Si4 K2 Si2 125.871(11) 3_766 . ?
N4 K2 Si4 100.79(2) 3_766 . ?
N4 K2 Si4 25.26(2) . . ?
N3 K2 Si4 137.10(2) . . ?
C18 K2 Si4 139.23(3) 3_766 . ?
Si1 K2 Si4 137.787(12) . . ?
Si4 K2 Si4 117.430(9) 3_766 . ?
Si2 K2 Si4 112.168(10) . . ?
N4 K2 Si3 105.59(2) 3_766 . ?
N4 K2 Si3 25.29(2) . . ?
N3 K2 Si3 120.06(2) . . ?
C18 K2 Si3 101.70(3) 3_766 . ?
Si1 K2 Si3 146.069(12) . . ?
Si4 K2 Si3 100.943(10) 3_766 . ?
Si2 K2 Si3 96.612(10) . . ?
Si4 K2 Si3 47.555(8) . . ?
N4 K2 K2 48.24(2) 3_766 3_766 ?
N4 K2 K2 47.41(2) . 3_766 ?
N3 K2 K2 163.70(3) . 3_766 ?
C18 K2 K2 85.88(3) 3_766 3_766 ?
Si1 K2 K2 152.154(14) . 3_766 ?
Si4 K2 K2 60.075(9) 3_766 3_766 ?
Si2 K2 K2 157.568(14) . 3_766 ?
Si4 K2 K2 57.355(9) . 3_766 ?
Si3 K2 K2 61.386(9) . 3_766 ?
N4 K2 Si3 23.12(2) 3_766 3_766 ?
N4 K2 Si3 101.90(2) . 3_766 ?
N3 K2 Si3 117.69(2) . 3_766 ?
C18 K2 Si3 74.47(3) 3_766 3_766 ?
Si1 K2 Si3 94.091(10) . 3_766 ?
Si4 K2 Si3 47.333(8) 3_766 3_766 ?
Si2 K2 Si3 143.456(11) . 3_766 ?
Si4 K2 Si3 96.888(10) . 3_766 ?
Si3 K2 Si3 119.660(9) . 3_766 ?
K2 K2 Si3 58.274(9) 3_766 3_766 ?
N4 K2 K1 99.02(2) 3_766 . ?
N4 K2 K1 132.95(2) . . ?
N3 K2 K1 35.18(2) . . ?
C18 K2 K1 45.18(2) 3_766 . ?
Si1 K2 K1 52.666(8) . . ?
Si4 K2 K1 75.611(8) 3_766 . ?
Si2 K2 K1 50.265(8) . . ?
Si4 K2 K1 152.027(10) . . ?
Si3 K2 K1 107.804(9) . . ?
K2 K2 K1 128.802(12) 3_766 . ?
Si3 K2 K1 108.906(9) 3_766 . ?
N3 Si1 C9 110.34(6) . . ?
N3 Si1 C10 115.79(7) . . ?
C9 Si1 C10 105.87(8) . . ?
N3 Si1 C11 113.89(7) . . ?
C9 Si1 C11 105.40(8) . . ?
C10 Si1 C11 104.72(8) . . ?
N3 Si1 K2 53.33(4) . . ?
C9 Si1 K2 96.32(5) . . ?
C10 Si1 K2 157.79(6) . . ?
C11 Si1 K2 69.31(5) . . ?
N3 Si1 K1 43.99(4) . . ?
C9 Si1 K1 72.27(5) . . ?
C10 Si1 K1 107.32(6) . . ?
C11 Si1 K1 147.21(5) . . ?
K2 Si1 K1 78.354(9) . . ?
N3 Si2 C13 114.88(7) . . ?
N3 Si2 C14 109.31(6) . . ?
C13 Si2 C14 105.77(8) . . ?
N3 Si2 C12 116.68(7) . . ?
C13 Si2 C12 102.84(8) . . ?
C14 Si2 C12 106.48(7) . . ?
N3 Si2 K2 52.27(4) . . ?
C13 Si2 K2 73.05(5) . . ?
C14 Si2 K2 93.15(5) . . ?
C12 Si2 K2 160.26(5) . . ?
N3 Si2 K1 48.59(4) . . ?
C13 Si2 K1 151.98(6) . . ?
C14 Si2 K1 68.40(5) . . ?
C12 Si2 K1 105.07(5) . . ?
K2 Si2 K1 79.811(9) . . ?
N4 Si3 C17 116.55(7) . . ?
N4 Si3 C15 109.77(6) . . ?
C17 Si3 C15 104.65(8) . . ?
N4 Si3 C16 115.18(6) . . ?
C17 Si3 C16 103.89(7) . . ?
C15 Si3 C16 105.75(8) . . ?
N4 Si3 K2 46.76(4) . . ?
C17 Si3 K2 158.84(5) . . ?
C15 Si3 K2 75.49(5) . . ?
C16 Si3 K2 96.24(5) . . ?
N4 Si3 K2 41.37(4) . 3_766 ?
C17 Si3 K2 98.61(5) . 3_766 ?
C15 Si3 K2 80.19(5) . 3_766 ?
C16 Si3 K2 154.18(5) . 3_766 ?
K2 Si3 K2 60.340(9) . 3_766 ?
N4 Si4 C20 113.44(6) . . ?
N4 Si4 C19 117.13(6) . . ?
C20 Si4 C19 104.43(8) . . ?
N4 Si4 C18 112.88(6) . . ?
C20 Si4 C18 103.86(7) . . ?
C19 Si4 C18 103.74(7) . . ?
N4 Si4 K2 49.05(4) . 3_766 ?
C20 Si4 K2 112.67(5) . 3_766 ?
C19 Si4 K2 142.83(6) . 3_766 ?
C18 Si4 K2 65.85(5) . 3_766 ?
N4 Si4 K2 46.96(4) . . ?
C20 Si4 K2 67.35(5) . . ?
C19 Si4 K2 139.43(5) . . ?
C18 Si4 K2 116.83(5) . . ?
K2 Si4 K2 62.569(9) 3_766 . ?
C5 O1 C4 111.51(12) . . ?
C5 O1 K1 124.29(9) . . ?
C4 O1 K1 124.20(9) . . ?
C7 N1 C6 110.71(14) . . ?
C7 N1 C8 109.72(15) . . ?
C6 N1 C8 109.12(14) . . ?
C7 N1 K1 114.05(10) . . ?
C6 N1 K1 102.82(8) . . ?
C8 N1 K1 110.17(11) . . ?
C1 N2 C3 108.44(12) . . ?
C1 N2 C2 109.48(12) . . ?
C3 N2 C2 111.80(12) . . ?
C1 N2 K1 114.98(9) . . ?
C3 N2 K1 103.67(8) . . ?
C2 N2 K1 108.41(8) . . ?
Si2 N3 Si1 129.21(7) . . ?
Si2 N3 K1 105.16(5) . . ?
Si1 N3 K1 111.77(5) . . ?
Si2 N3 K2 100.83(5) . . ?
Si1 N3 K2 99.29(5) . . ?
K1 N3 K2 108.36(3) . . ?
Si4 N4 Si3 128.02(7) . . ?
Si4 N4 K2 104.42(5) . 3_766 ?
Si3 N4 K2 115.51(5) . 3_766 ?
Si4 N4 K2 107.78(5) . . ?
Si3 N4 K2 107.96(5) . . ?
K2 N4 K2 84.35(3) 3_766 . ?
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 C4 114.46(12) . . ?
N2 C3 H3A 108.6 . . ?
C4 C3 H3A 108.6 . . ?
N2 C3 H3B 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
O1 C4 C3 109.76(12) . . ?
O1 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
O1 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
O1 C5 C6 110.01(13) . . ?
O1 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
O1 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
N1 C6 C5 114.87(13) . . ?
N1 C6 H6A 108.5 . . ?
C5 C6 H6A 108.5 . . ?
N1 C6 H6B 108.5 . . ?
C5 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si1 C10 H10A 109.5 . . ?
Si1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si1 C11 H11A 109.5 . . ?
Si1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C13 H13A 109.5 . . ?
Si2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si2 C13 H13C 109.5 . . ?
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 . . ?
Si3 C15 H15A 109.5 . . ?
Si3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si3 C16 H16A 109.5 . . ?
Si3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si4 C18 H18A 109.5 . . ?
Si4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si4 C19 H19A 109.5 . . ?
Si4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si4 C20 H20A 109.5 . . ?
Si4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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
C13 Si2 N3 Si1 -71.52(11) . . . . ?
C14 Si2 N3 Si1 169.79(9) . . . . ?
C12 Si2 N3 Si1 48.96(11) . . . . ?
K2 Si2 N3 Si1 -111.61(10) . . . . ?
K1 Si2 N3 Si1 135.80(11) . . . . ?
C13 Si2 N3 K1 152.67(7) . . . . ?
C14 Si2 N3 K1 33.99(7) . . . . ?
C12 Si2 N3 K1 -86.84(7) . . . . ?
K2 Si2 N3 K1 112.59(5) . . . . ?
C13 Si2 N3 K2 40.08(8) . . . . ?
C14 Si2 N3 K2 -78.60(6) . . . . ?
C12 Si2 N3 K2 160.57(6) . . . . ?
K1 Si2 N3 K2 -112.59(5) . . . . ?
C9 Si1 N3 Si2 -165.16(9) . . . . ?
C10 Si1 N3 Si2 -44.97(12) . . . . ?
C11 Si1 N3 Si2 76.55(11) . . . . ?
K2 Si1 N3 Si2 112.28(10) . . . . ?
K1 Si1 N3 Si2 -133.57(11) . . . . ?
C9 Si1 N3 K1 -31.60(8) . . . . ?
C10 Si1 N3 K1 88.60(8) . . . . ?
C11 Si1 N3 K1 -149.89(6) . . . . ?
K2 Si1 N3 K1 -114.15(6) . . . . ?
C9 Si1 N3 K2 82.55(7) . . . . ?
C10 Si1 N3 K2 -157.25(7) . . . . ?
C11 Si1 N3 K2 -35.74(7) . . . . ?
K1 Si1 N3 K2 114.15(6) . . . . ?
C20 Si4 N4 Si3 -119.67(9) . . . . ?
C19 Si4 N4 Si3 2.15(12) . . . . ?
C18 Si4 N4 Si3 122.54(9) . . . . ?
K2 Si4 N4 Si3 139.95(10) 3_766 . . . ?
K2 Si4 N4 Si3 -131.43(11) . . . . ?
C20 Si4 N4 K2 100.37(7) . . . 3_766 ?
C19 Si4 N4 K2 -137.81(7) . . . 3_766 ?
C18 Si4 N4 K2 -17.42(7) . . . 3_766 ?
K2 Si4 N4 K2 88.61(5) . . . 3_766 ?
C20 Si4 N4 K2 11.76(8) . . . . ?
C19 Si4 N4 K2 133.58(7) . . . . ?
C18 Si4 N4 K2 -106.03(6) . . . . ?
K2 Si4 N4 K2 -88.61(5) 3_766 . . . ?
C17 Si3 N4 Si4 -64.64(11) . . . . ?
C15 Si3 N4 Si4 176.66(9) . . . . ?
C16 Si3 N4 Si4 57.46(11) . . . . ?
K2 Si3 N4 Si4 131.37(11) . . . . ?
K2 Si3 N4 Si4 -136.34(11) 3_766 . . . ?
C17 Si3 N4 K2 71.69(8) . . . 3_766 ?
C15 Si3 N4 K2 -47.00(9) . . . 3_766 ?
C16 Si3 N4 K2 -166.20(6) . . . 3_766 ?
K2 Si3 N4 K2 -92.29(6) . . . 3_766 ?
C17 Si3 N4 K2 163.99(6) . . . . ?
C15 Si3 N4 K2 45.29(8) . . . . ?
C16 Si3 N4 K2 -73.91(8) . . . . ?
K2 Si3 N4 K2 92.29(6) 3_766 . . . ?
C1 N2 C3 C4 177.77(12) . . . . ?
C2 N2 C3 C4 56.98(16) . . . . ?
K1 N2 C3 C4 -59.60(13) . . . . ?
C5 O1 C4 C3 167.66(12) . . . . ?
K1 O1 C4 C3 -12.16(17) . . . . ?
N2 C3 C4 O1 51.63(17) . . . . ?
C4 O1 C5 C6 163.61(13) . . . . ?
K1 O1 C5 C6 -16.56(17) . . . . ?
C7 N1 C6 C5 63.47(18) . . . . ?
C8 N1 C6 C5 -175.67(14) . . . . ?
K1 N1 C6 C5 -58.72(14) . . . . ?
O1 C5 C6 N1 54.55(18) . . . . ?

_refine_diff_density_max         0.404
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.053

_shelxl_version_number           2013-4

_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_amao222
_database_code_depnum_ccdc_archive 'CCDC 1537853'
_audit_update_record             
;
2017-03-14 deposited with the CCDC.
2017-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H59 K2 N5 Si4'
_chemical_formula_sum            'C21 H59 K2 N5 Si4'
_chemical_formula_weight         572.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.12710(15)
_cell_length_b                   19.12980(16)
_cell_length_c                   15.53110(14)
_cell_angle_alpha                90
_cell_angle_beta                 99.4140(10)
_cell_angle_gamma                90
_cell_volume                     3554.52(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    21538
_cell_measurement_theta_min      4.2830
_cell_measurement_theta_max      73.0450

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_exptl_absorpt_coefficient_mu    3.767
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.63201
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44210
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.696
_diffrn_reflns_theta_max         73.376
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7082
_reflns_number_gt                6436
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;

_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0537P)²+0.8712P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7082
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.0901
_refine_ls_wR_factor_gt          0.0869
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
K1 K 0.51613(3) 0.58751(2) 0.55827(2) 0.03144(9) Uani 1 1 d . . . . .
H1 H 0.841(2) 0.7447(12) 0.7679(17) 0.058(7) Uiso 1 1 d . . . . .
C1 C 0.40876(17) 0.49436(10) 0.73731(11) 0.0448(4) Uani 1 1 d . . . . .
H1A H 0.4891 0.4953 0.7351 0.067 Uiso 1 1 calc R U . . .
H1B H 0.3960 0.4705 0.7907 0.067 Uiso 1 1 calc R U . . .
H1C H 0.3804 0.5423 0.7372 0.067 Uiso 1 1 calc R U . . .
Si1 Si 0.33345(4) 0.44614(2) 0.63922(3) 0.03291(11) Uani 1 1 d . . . . .
N1 N 0.34706(11) 0.48473(7) 0.54481(8) 0.0304(3) Uani 1 1 d . . . . .
K2 K 0.69237(3) 0.78777(2) 0.50884(2) 0.03109(9) Uani 1 1 d . . . . .
H2 H 0.8116(19) 0.7899(12) 0.6874(15) 0.049(6) Uiso 1 1 d . . . . .
Si2 Si 0.24344(3) 0.50842(2) 0.46545(3) 0.03011(10) Uani 1 1 d . . . . .
C2 C 0.1874(2) 0.43548(18) 0.66400(15) 0.0758(8) Uani 1 1 d . . . . .
H2A H 0.1516 0.4814 0.6637 0.114 Uiso 1 1 calc R U . . .
H2B H 0.1907 0.4139 0.7216 0.114 Uiso 1 1 calc R U . . .
H2C H 0.1441 0.4056 0.6196 0.114 Uiso 1 1 calc R U . . .
N2 N 0.56639(10) 0.72746(6) 0.62121(7) 0.0244(2) Uani 1 1 d . . . . .
Si3 Si 0.64769(3) 0.72771(2) 0.71985(2) 0.02339(9) Uani 1 1 d . . . . .
H3 H 0.830(2) 0.7131(12) 0.6793(16) 0.053(6) Uiso 1 1 d . . . . .
C3 C 0.3970(3) 0.35581(10) 0.64938(17) 0.0808(9) Uani 1 1 d . . . . .
H3A H 0.3600 0.3263 0.6016 0.121 Uiso 1 1 calc R U . . .
H3B H 0.3869 0.3352 0.7054 0.121 Uiso 1 1 calc R U . . .
H3C H 0.4769 0.3589 0.6464 0.121 Uiso 1 1 calc R U . . .
N3 N 0.93155(13) 0.80907(8) 0.52161(10) 0.0399(3) Uani 1 1 d . . . . .
Si4 Si 0.43645(3) 0.75965(2) 0.59982(2) 0.02723(10) Uani 1 1 d . . . . .
C4 C 0.30197(16) 0.54628(9) 0.36981(11) 0.0408(4) Uani 1 1 d . . . . .
H4A H 0.3491 0.5113 0.3474 0.061 Uiso 1 1 calc R U . . .
H4B H 0.3468 0.5878 0.3889 0.061 Uiso 1 1 calc R U . . .
H4C H 0.2403 0.5593 0.3236 0.061 Uiso 1 1 calc R U . . .
N4 N 0.77056(12) 0.92799(6) 0.53542(9) 0.0342(3) Uani 1 1 d . . . . .
N5 N 0.59979(12) 0.88744(7) 0.37057(8) 0.0336(3) Uani 1 1 d . . . . .
C5 C 0.14487(18) 0.57644(11) 0.49611(14) 0.0525(5) Uani 1 1 d . . . . .
H5A H 0.0913 0.5896 0.4443 0.079 Uiso 1 1 calc R U . . .
H5B H 0.1874 0.6178 0.5194 0.079 Uiso 1 1 calc R U . . .
H5C H 0.1045 0.5574 0.5406 0.079 Uiso 1 1 calc R U . . .
C6 C 0.1533(2) 0.43340(13) 0.41669(15) 0.0621(6) Uani 1 1 d . . . . .
H6A H 0.1002 0.4501 0.3665 0.093 Uiso 1 1 calc R U . . .
H6B H 0.1122 0.4142 0.4606 0.093 Uiso 1 1 calc R U . . .
H6C H 0.2007 0.3969 0.3976 0.093 Uiso 1 1 calc R U . . .
C7 C 0.60911(14) 0.79462(8) 0.79890(10) 0.0330(3) Uani 1 1 d . . . . .
H7A H 0.6219 0.8417 0.7776 0.050 Uiso 1 1 calc R U . . .
H7B H 0.6553 0.7876 0.8562 0.050 Uiso 1 1 calc R U . . .
H7C H 0.5301 0.7894 0.8040 0.050 Uiso 1 1 calc R U . . .
C9 C 0.79881(14) 0.74699(9) 0.71352(11) 0.0342(3) Uani 1 1 d . . . . .
C8 C 0.65237(15) 0.64011(8) 0.77627(10) 0.0349(3) Uani 1 1 d . . . . .
H8A H 0.5761 0.6249 0.7799 0.052 Uiso 1 1 calc R U . . .
H8B H 0.6954 0.6442 0.8352 0.052 Uiso 1 1 calc R U . . .
H8C H 0.6881 0.6057 0.7430 0.052 Uiso 1 1 calc R U . . .
C10 C 0.33691(16) 0.72113(13) 0.66860(13) 0.0526(5) Uani 1 1 d . . . . .
H10A H 0.2635 0.7433 0.6533 0.079 Uiso 1 1 calc R U . . .
H10B H 0.3658 0.7294 0.7305 0.079 Uiso 1 1 calc R U . . .
H10C H 0.3298 0.6707 0.6578 0.079 Uiso 1 1 calc R U . . .
C11 C 0.42506(19) 0.85745(9) 0.61123(12) 0.0500(5) Uani 1 1 d . . . . .
H11A H 0.4721 0.8805 0.5741 0.075 Uiso 1 1 calc R U . . .
H11B H 0.4501 0.8708 0.6722 0.075 Uiso 1 1 calc R U . . .
H11C H 0.3471 0.8718 0.5933 0.075 Uiso 1 1 calc R U . . .
C12 C 0.37269(17) 0.74147(10) 0.48304(11) 0.0443(4) Uani 1 1 d . . . . .
H12A H 0.4259 0.7544 0.4446 0.066 Uiso 1 1 calc R U . . .
H12B H 0.3041 0.7690 0.4677 0.066 Uiso 1 1 calc R U . . .
H12C H 0.3550 0.6916 0.4761 0.066 Uiso 1 1 calc R U . . .
PC13 C 1.00866(18) 0.75638(12) 0.56382(17) 0.0580(5) Uani 1 1 d . . . . .
H13A H 0.9868 0.7103 0.5391 0.087 Uiso 1 1 calc R U . . .
H13B H 1.0064 0.7560 0.6266 0.087 Uiso 1 1 calc R U . . .
H13C H 1.0846 0.7674 0.5542 0.087 Uiso 1 1 calc R U . . .
C14 C 0.96372(16) 0.87732(10) 0.55978(12) 0.0447(4) Uani 1 1 d . . . . .
H14A H 1.0404 0.8882 0.5496 0.054 Uiso 1 1 calc R U . . .
H14B H 0.9658 0.8744 0.6237 0.054 Uiso 1 1 calc R U . . .
C15 C 0.9317(2) 0.80728(15) 0.42794(15) 0.0702(7) Uani 1 1 d . . . . .
H15A H 0.9171 0.7595 0.4064 0.105 Uiso 1 1 calc R U . . .
H15B H 1.0047 0.8227 0.4158 0.105 Uiso 1 1 calc R U . . .
H15C H 0.8733 0.8385 0.3985 0.105 Uiso 1 1 calc R U . . .
C16 C 0.88749(17) 0.93697(9) 0.52458(13) 0.0465(4) Uani 1 1 d . . . . .
H16A H 0.9163 0.9806 0.5543 0.056 Uiso 1 1 calc R U . . .
H16B H 0.8905 0.9426 0.4616 0.056 Uiso 1 1 calc R U . . .
C17 C 0.75719(19) 0.94430(9) 0.62571(12) 0.0484(5) Uani 1 1 d . . . . .
H17A H 0.7714 0.9942 0.6370 0.073 Uiso 1 1 calc R U . . .
H17B H 0.8104 0.9166 0.6662 0.073 Uiso 1 1 calc R U . . .
H17C H 0.6808 0.9330 0.6341 0.073 Uiso 1 1 calc R U . . .
C18 C 0.69690(19) 0.97450(8) 0.47608(12) 0.0466(4) Uani 1 1 d . . . . .
H18A H 0.7318 1.0214 0.4772 0.056 Uiso 1 1 calc R U . . .
H18B H 0.6250 0.9795 0.4979 0.056 Uiso 1 1 calc R U . . .
C19 C 0.67351(16) 0.94877(9) 0.38246(11) 0.0409(4) Uani 1 1 d . . . . .
H19A H 0.6387 0.9871 0.3446 0.049 Uiso 1 1 calc R U . . .
H19B H 0.7453 0.9368 0.3635 0.049 Uiso 1 1 calc R U . . .
C20 C 0.48323(17) 0.90858(12) 0.36792(13) 0.0538(5) Uani 1 1 d . . . . .
H20A H 0.4619 0.9417 0.3199 0.081 Uiso 1 1 calc R U . . .
H20B H 0.4749 0.9309 0.4233 0.081 Uiso 1 1 calc R U . . .
H20C H 0.4349 0.8673 0.3588 0.081 Uiso 1 1 calc R U . . .
C21 C 0.60804(19) 0.85320(11) 0.28776(12) 0.0523(5) Uani 1 1 d . . . . .
H21A H 0.5842 0.8857 0.2396 0.079 Uiso 1 1 calc R U . . .
H21B H 0.5598 0.8118 0.2808 0.079 Uiso 1 1 calc R U . . .
H21C H 0.6856 0.8391 0.2873 0.079 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 2.8237(13) . ?
K1 N1 2.8452(13) 3_666 ?
K1 N2 2.8808(12) . ?
K1 C4 3.4435(17) 3_666 ?
K1 Si2 3.5153(5) 3_666 ?
K1 Si4 3.5209(5) . ?
K1 C12 3.5213(18) . ?
K1 Si2 3.7072(5) . ?
K1 K1 3.7959(6) 3_666 ?
K1 Si1 3.8358(5) . ?
K1 Si3 3.8374(5) . ?
K1 Si1 3.8705(5) 3_666 ?
C1 Si1 1.8842(18) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
Si1 N1 1.6737(13) . ?
Si1 C2 1.884(2) . ?
Si1 C3 1.888(2) . ?
Si1 K1 3.8705(5) 3_666 ?
N1 Si2 1.6724(13) . ?
N1 K1 2.8452(13) 3_666 ?
K2 N2 2.7536(12) . ?
K2 N4 2.8525(13) . ?
K2 N3 2.9036(16) . ?
K2 N5 2.9528(13) . ?
K2 C9 3.3223(17) . ?
K2 C15 3.366(3) . ?
K2 C17 3.5231(17) . ?
K2 Si3 3.5963(5) . ?
K2 Si4 3.6541(5) . ?
K2 H2 2.91(2) . ?
Si2 C5 1.8802(18) . ?
Si2 C6 1.886(2) . ?
Si2 C4 1.8921(17) . ?
Si2 K1 3.5152(5) 3_666 ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N2 Si4 1.6737(12) . ?
N2 Si3 1.6807(12) . ?
Si3 C7 1.8848(15) . ?
Si3 C8 1.8876(15) . ?
Si3 C9 1.8877(17) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N3 C15 1.455(3) . ?
N3 PC13 1.456(3) . ?
N3 C14 1.460(2) . ?
Si4 C12 1.8839(17) . ?
Si4 C11 1.8865(17) . ?
Si4 C10 1.8877(19) . ?
C4 K1 3.4436(17) 3_666 ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N4 C16 1.465(2) . ?
N4 C17 1.471(2) . ?
N4 C18 1.473(2) . ?
N5 C21 1.461(2) . ?
N5 C20 1.464(2) . ?
N5 C19 1.468(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 H1 0.91(3) . ?
C9 H2 0.94(2) . ?
C9 H3 0.95(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
PC13 H13A 0.9800 . ?
PC13 H13B 0.9800 . ?
PC13 H13C 0.9800 . ?
C14 C16 1.513(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.517(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

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
N1 K1 N1 95.93(3) . 3_666 ?
N1 K1 N2 141.54(4) . . ?
N1 K1 N2 122.13(4) 3_666 . ?
N1 K1 C4 85.72(4) . 3_666 ?
N1 K1 C4 54.54(4) 3_666 3_666 ?
N2 K1 C4 119.46(4) . 3_666 ?
N1 K1 Si2 103.50(3) . 3_666 ?
N1 K1 Si2 28.04(3) 3_666 3_666 ?
N2 K1 Si2 112.81(3) . 3_666 ?
C4 K1 Si2 31.53(3) 3_666 3_666 ?
N1 K1 Si4 116.56(3) . . ?
N1 K1 Si4 139.48(3) 3_666 . ?
N2 K1 Si4 28.10(2) . . ?
C4 K1 Si4 144.69(3) 3_666 . ?
Si2 K1 Si4 139.877(14) 3_666 . ?
N1 K1 C12 104.15(4) . . ?
N1 K1 C12 121.43(4) 3_666 . ?
N2 K1 C12 53.20(4) . . ?
C4 K1 C12 169.97(5) 3_666 . ?
Si2 K1 C12 140.81(4) 3_666 . ?
Si4 K1 C12 31.03(3) . . ?
N1 K1 Si2 25.35(3) . . ?
N1 K1 Si2 98.52(3) 3_666 . ?
N2 K1 Si2 129.57(3) . . ?
C4 K1 Si2 107.83(3) 3_666 . ?
Si2 K1 Si2 116.653(10) 3_666 . ?
Si4 K1 Si2 101.472(12) . . ?
C12 K1 Si2 81.46(3) . . ?
N1 K1 K1 48.20(3) . 3_666 ?
N1 K1 K1 47.72(3) 3_666 3_666 ?
N2 K1 K1 168.84(3) . 3_666 ?
C4 K1 K1 60.64(3) 3_666 3_666 ?
Si2 K1 K1 60.794(11) 3_666 3_666 ?
Si4 K1 K1 154.472(17) . 3_666 ?
C12 K1 K1 124.94(3) . 3_666 ?
Si2 K1 K1 55.859(10) . 3_666 ?
N1 K1 Si1 23.37(3) . . ?
N1 K1 Si1 105.26(3) 3_666 . ?
N2 K1 Si1 130.20(3) . . ?
C4 K1 Si1 75.13(3) 3_666 . ?
Si2 K1 Si1 101.519(12) 3_666 . ?
Si4 K1 Si1 114.129(13) . . ?
C12 K1 Si1 114.71(4) . . ?
Si2 K1 Si1 46.641(10) . . ?
K1 K1 Si1 60.947(10) 3_666 . ?
N1 K1 Si3 138.96(3) . . ?
N1 K1 Si3 119.28(3) 3_666 . ?
N2 K1 Si3 23.99(2) . . ?
C4 K1 Si3 97.56(3) 3_666 . ?
Si2 K1 Si3 99.797(12) 3_666 . ?
Si4 K1 Si3 47.448(9) . . ?
C12 K1 Si3 76.26(3) . . ?
Si2 K1 Si3 142.049(12) . . ?
K1 K1 Si3 158.080(16) 3_666 . ?
Si1 K1 Si3 118.623(12) . . ?
N1 K1 Si1 104.84(3) . 3_666 ?
N1 K1 Si1 22.99(3) 3_666 3_666 ?
N2 K1 Si1 108.81(3) . 3_666 ?
C4 K1 Si1 76.91(3) 3_666 3_666 ?
Si2 K1 Si1 47.433(10) 3_666 3_666 ?
Si4 K1 Si1 118.675(12) . 3_666 ?
C12 K1 Si1 98.48(3) . 3_666 ?
Si2 K1 Si1 97.471(11) . 3_666 ?
K1 K1 Si1 60.036(10) 3_666 3_666 ?
Si1 K1 Si1 120.984(10) . 3_666 ?
Si3 K1 Si1 115.789(12) . 3_666 ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 Si1 C2 117.22(9) . . ?
N1 Si1 C1 112.84(7) . . ?
C2 Si1 C1 103.61(11) . . ?
N1 Si1 C3 112.31(9) . . ?
C2 Si1 C3 105.55(14) . . ?
C1 Si1 C3 104.09(12) . . ?
N1 Si1 K1 42.01(5) . . ?
C2 Si1 K1 139.10(10) . . ?
C1 Si1 K1 71.96(6) . . ?
C3 Si1 K1 115.04(10) . . ?
N1 Si1 K1 41.61(5) . 3_666 ?
C2 Si1 K1 136.43(8) . 3_666 ?
C1 Si1 K1 119.55(6) . 3_666 ?
C3 Si1 K1 71.05(7) . 3_666 ?
K1 Si1 K1 59.017(9) . 3_666 ?
Si2 N1 Si1 126.53(8) . . ?
Si2 N1 K1 108.35(6) . . ?
Si1 N1 K1 114.63(6) . . ?
Si2 N1 K1 98.86(5) . 3_666 ?
Si1 N1 K1 115.40(6) . 3_666 ?
K1 N1 K1 84.07(3) . 3_666 ?
N2 K2 N4 120.53(4) . . ?
N2 K2 N3 131.84(4) . . ?
N4 K2 N3 63.48(4) . . ?
N2 K2 N5 123.17(4) . . ?
N4 K2 N5 64.90(4) . . ?
N3 K2 N5 102.46(4) . . ?
N2 K2 C9 57.60(4) . . ?
N4 K2 C9 90.83(4) . . ?
N3 K2 C9 74.94(4) . . ?
N5 K2 C9 152.81(4) . . ?
N2 K2 C15 152.19(5) . . ?
N4 K2 C15 70.32(6) . . ?
N3 K2 C15 25.50(5) . . ?
N5 K2 C15 84.57(5) . . ?
C9 K2 C15 99.17(5) . . ?
N2 K2 C17 97.46(4) . . ?
N4 K2 C17 23.84(4) . . ?
N3 K2 C17 73.10(5) . . ?
N5 K2 C17 81.50(4) . . ?
C9 K2 C17 71.80(4) . . ?
C15 K2 C17 87.98(6) . . ?
N2 K2 Si3 26.72(2) . . ?
N4 K2 Si3 105.34(3) . . ?
N3 K2 Si3 106.28(3) . . ?
N5 K2 Si3 140.62(3) . . ?
C9 K2 Si3 31.35(3) . . ?
C15 K2 Si3 130.02(5) . . ?
C17 K2 Si3 81.74(3) . . ?
N2 K2 Si4 25.70(3) . . ?
N4 K2 Si4 111.45(3) . . ?
N3 K2 Si4 153.69(3) . . ?
N5 K2 Si4 97.49(3) . . ?
C9 K2 Si4 79.46(3) . . ?
C15 K2 Si4 177.70(5) . . ?
C17 K2 Si4 93.32(4) . . ?
Si3 K2 Si4 48.435(9) . . ?
N2 K2 K1 37.75(2) . . ?
N4 K2 K1 158.28(3) . . ?
N3 K2 K1 127.09(3) . . ?
N5 K2 K1 122.51(3) . . ?
C9 K2 K1 76.03(3) . . ?
C15 K2 K1 128.22(5) . . ?
C17 K2 K1 134.89(4) . . ?
Si3 K2 K1 55.091(8) . . ?
Si4 K2 K1 49.719(8) . . ?
N2 K2 H2 69.1(5) . . ?
N4 K2 H2 75.4(5) . . ?
N3 K2 H2 66.3(5) . . ?
N5 K2 H2 139.0(4) . . ?
C9 K2 H2 15.6(4) . . ?
C15 K2 H2 91.7(5) . . ?
C17 K2 H2 57.5(4) . . ?
Si3 K2 H2 42.4(5) . . ?
Si4 K2 H2 87.4(5) . . ?
K1 K2 H2 91.4(5) . . ?
N1 Si2 C5 115.67(8) . . ?
N1 Si2 C6 113.96(10) . . ?
C5 Si2 C6 106.11(11) . . ?
N1 Si2 C4 110.44(7) . . ?
C5 Si2 C4 105.64(8) . . ?
C6 Si2 C4 104.08(9) . . ?
N1 Si2 K1 53.10(4) . 3_666 ?
C5 Si2 K1 163.84(8) . 3_666 ?
C6 Si2 K1 89.82(8) . 3_666 ?
C4 Si2 K1 72.15(5) . 3_666 ?
N1 Si2 K1 46.30(4) . . ?
C5 Si2 K1 100.53(8) . . ?
C6 Si2 K1 152.66(8) . . ?
C4 Si2 K1 73.96(6) . . ?
K1 Si2 K1 63.347(10) 3_666 . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si4 N2 Si3 124.94(7) . . ?
Si4 N2 K2 108.79(5) . . ?
Si3 N2 K2 105.84(6) . . ?
Si4 N2 K1 97.72(5) . . ?
Si3 N2 K1 111.84(5) . . ?
K2 N2 K1 106.43(4) . . ?
N2 Si3 C7 115.13(7) . . ?
N2 Si3 C8 112.91(7) . . ?
C7 Si3 C8 106.99(7) . . ?
N2 Si3 C9 112.51(7) . . ?
C7 Si3 C9 104.35(8) . . ?
C8 Si3 C9 103.99(8) . . ?
N2 Si3 K2 47.44(4) . . ?
C7 Si3 K2 117.85(5) . . ?
C8 Si3 K2 135.16(5) . . ?
C9 Si3 K2 66.29(5) . . ?
N2 Si3 K1 44.18(4) . . ?
C7 Si3 K1 141.23(5) . . ?
C8 Si3 K1 70.17(5) . . ?
C9 Si3 K1 113.94(6) . . ?
K2 Si3 K1 74.685(10) . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C15 N3 PC13 109.16(17) . . ?
C15 N3 C14 112.51(17) . . ?
PC13 N3 C14 109.09(16) . . ?
C15 N3 K2 95.32(14) . . ?
PC13 N3 K2 119.63(12) . . ?
C14 N3 K2 110.53(11) . . ?
N2 Si4 C12 110.37(7) . . ?
N2 Si4 C11 115.29(8) . . ?
C12 Si4 C11 104.40(8) . . ?
N2 Si4 C10 114.37(8) . . ?
C12 Si4 C10 105.84(10) . . ?
C11 Si4 C10 105.69(10) . . ?
N2 Si4 K1 54.17(4) . . ?
C12 Si4 K1 74.49(6) . . ?
C11 Si4 K1 166.22(8) . . ?
C10 Si4 K1 87.64(8) . . ?
N2 Si4 K2 45.51(4) . . ?
C12 Si4 K2 84.02(7) . . ?
C11 Si4 K2 88.29(7) . . ?
C10 Si4 K2 159.81(7) . . ?
K1 Si4 K2 77.932(11) . . ?
Si2 C4 K1 76.32(5) . 3_666 ?
Si2 C4 H4A 109.5 . . ?
K1 C4 H4A 39.5 3_666 . ?
Si2 C4 H4B 109.5 . . ?
K1 C4 H4B 102.1 3_666 . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
K1 C4 H4C 143.0 3_666 . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C16 N4 C17 110.14(15) . . ?
C16 N4 C18 110.89(14) . . ?
C17 N4 C18 108.55(14) . . ?
C16 N4 K2 113.50(10) . . ?
C17 N4 K2 104.57(10) . . ?
C18 N4 K2 108.92(10) . . ?
C21 N5 C20 107.69(15) . . ?
C21 N5 C19 109.93(15) . . ?
C20 N5 C19 110.36(15) . . ?
C21 N5 K2 106.15(11) . . ?
C20 N5 K2 116.69(11) . . ?
C19 N5 K2 105.86(9) . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C9 K2 82.36(6) . . ?
Si3 C9 H1 110.0(15) . . ?
K2 C9 H1 165.2(15) . . ?
Si3 C9 H2 115.0(14) . . ?
K2 C9 H2 56.4(14) . . ?
H1 C9 H2 110(2) . . ?
Si3 C9 H3 111.9(14) . . ?
K2 C9 H3 75.7(14) . . ?
H1 C9 H3 106(2) . . ?
H2 C9 H3 104.1(19) . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si4 C10 H10A 109.5 . . ?
Si4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si4 C11 H11A 109.5 . . ?
Si4 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si4 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si4 C12 K1 74.47(5) . . ?
Si4 C12 H12A 109.5 . . ?
K1 C12 H12A 94.3 . . ?
Si4 C12 H12B 109.5 . . ?
K1 C12 H12B 152.0 . . ?
H12A C12 H12B 109.5 . . ?
Si4 C12 H12C 109.5 . . ?
K1 C12 H12C 46.4 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 PC13 H13A 109.5 . . ?
N3 PC13 H13B 109.5 . . ?
H13A PC13 H13B 109.5 . . ?
N3 PC13 H13C 109.5 . . ?
H13A PC13 H13C 109.5 . . ?
H13B PC13 H13C 109.5 . . ?
N3 C14 C16 114.88(15) . . ?
N3 C14 H14A 108.5 . . ?
C16 C14 H14A 108.5 . . ?
N3 C14 H14B 108.5 . . ?
C16 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
N3 C15 K2 59.18(11) . . ?
N3 C15 H15A 109.5 . . ?
K2 C15 H15A 84.6 . . ?
N3 C15 H15B 109.5 . . ?
K2 C15 H15B 165.0 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
K2 C15 H15C 69.0 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C14 114.55(14) . . ?
N4 C16 H16A 108.6 . . ?
C14 C16 H16A 108.6 . . ?
N4 C16 H16B 108.6 . . ?
C14 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
N4 C17 K2 51.59(8) . . ?
N4 C17 H17A 109.5 . . ?
K2 C17 H17A 159.6 . . ?
N4 C17 H17B 109.5 . . ?
K2 C17 H17B 86.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
K2 C17 H17C 75.2 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 C19 113.75(14) . . ?
N4 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
N4 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
N5 C19 C18 113.22(14) . . ?
N5 C19 H19A 108.9 . . ?
C18 C19 H19A 108.9 . . ?
N5 C19 H19B 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 H21A 109.5 . . ?
N5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

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
C2 Si1 N1 Si2 -6.05(16) . . . . ?
C1 Si1 N1 Si2 -126.31(11) . . . . ?
C3 Si1 N1 Si2 116.41(15) . . . . ?
K1 Si1 N1 Si2 -140.41(13) . . . . ?
K1 Si1 N1 Si2 124.32(12) 3_666 . . . ?
C2 Si1 N1 K1 134.35(12) . . . . ?
C1 Si1 N1 K1 14.10(10) . . . . ?
C3 Si1 N1 K1 -103.18(13) . . . . ?
K1 Si1 N1 K1 -95.27(7) 3_666 . . . ?
C2 Si1 N1 K1 -130.38(12) . . . 3_666 ?
C1 Si1 N1 K1 109.37(8) . . . 3_666 ?
C3 Si1 N1 K1 -7.91(14) . . . 3_666 ?
K1 Si1 N1 K1 95.27(7) . . . 3_666 ?
Si1 N1 Si2 C5 62.69(13) . . . . ?
K1 N1 Si2 C5 -79.69(9) . . . . ?
K1 N1 Si2 C5 -166.34(8) 3_666 . . . ?
Si1 N1 Si2 C6 -60.71(13) . . . . ?
K1 N1 Si2 C6 156.91(8) . . . . ?
K1 N1 Si2 C6 70.26(9) 3_666 . . . ?
Si1 N1 Si2 C4 -177.43(9) . . . . ?
K1 N1 Si2 C4 40.19(8) . . . . ?
K1 N1 Si2 C4 -46.46(8) 3_666 . . . ?
Si1 N1 Si2 K1 -130.97(11) . . . 3_666 ?
K1 N1 Si2 K1 86.65(5) . . . 3_666 ?
Si1 N1 Si2 K1 142.38(13) . . . . ?
K1 N1 Si2 K1 -86.65(5) 3_666 . . . ?
Si4 N2 Si3 C7 -21.69(11) . . . . ?
K2 N2 Si3 C7 105.65(7) . . . . ?
K1 N2 Si3 C7 -138.85(7) . . . . ?
Si4 N2 Si3 C8 101.59(10) . . . . ?
K2 N2 Si3 C8 -131.07(7) . . . . ?
K1 N2 Si3 C8 -15.58(9) . . . . ?
Si4 N2 Si3 C9 -141.07(9) . . . . ?
K2 N2 Si3 C9 -13.73(8) . . . . ?
K1 N2 Si3 C9 101.76(7) . . . . ?
Si4 N2 Si3 K2 -127.34(10) . . . . ?
K1 N2 Si3 K2 115.49(7) . . . . ?
Si4 N2 Si3 K1 117.16(10) . . . . ?
K2 N2 Si3 K1 -115.49(7) . . . . ?
Si3 N2 Si4 C12 -175.25(9) . . . . ?
K2 N2 Si4 C12 58.64(8) . . . . ?
K1 N2 Si4 C12 -51.71(8) . . . . ?
Si3 N2 Si4 C11 66.79(11) . . . . ?
K2 N2 Si4 C11 -59.32(9) . . . . ?
K1 N2 Si4 C11 -169.66(7) . . . . ?
Si3 N2 Si4 C10 -56.06(12) . . . . ?
K2 N2 Si4 C10 177.84(8) . . . . ?
K1 N2 Si4 C10 67.49(9) . . . . ?
Si3 N2 Si4 K1 -123.55(10) . . . . ?
K2 N2 Si4 K1 110.34(5) . . . . ?
Si3 N2 Si4 K2 126.11(10) . . . . ?
K1 N2 Si4 K2 -110.34(5) . . . . ?
N1 Si2 C4 K1 37.52(6) . . . 3_666 ?
C5 Si2 C4 K1 163.27(8) . . . 3_666 ?
C6 Si2 C4 K1 -85.17(9) . . . 3_666 ?
K1 Si2 C4 K1 66.56(2) . . . 3_666 ?
N2 Si3 C9 K2 11.01(6) . . . . ?
C7 Si3 C9 K2 -114.47(6) . . . . ?
C8 Si3 C9 K2 133.52(6) . . . . ?
K1 Si3 C9 K2 59.29(4) . . . . ?
N2 Si4 C12 K1 41.33(6) . . . . ?
C11 Si4 C12 K1 165.79(8) . . . . ?
C10 Si4 C12 K1 -82.92(8) . . . . ?
K2 Si4 C12 K1 79.10(2) . . . . ?
C15 N3 C14 C16 61.2(2) . . . . ?
PC13 N3 C14 C16 -177.53(17) . . . . ?
K2 N3 C14 C16 -44.03(18) . . . . ?
PC13 N3 C15 K2 123.92(16) . . . . ?
C14 N3 C15 K2 -114.83(14) . . . . ?
C17 N4 C16 C14 78.42(18) . . . . ?
C18 N4 C16 C14 -161.41(15) . . . . ?
K2 N4 C16 C14 -38.42(18) . . . . ?
N3 C14 C16 N4 58.4(2) . . . . ?
C16 N4 C17 K2 -122.28(13) . . . . ?
C18 N4 C17 K2 116.14(14) . . . . ?
C16 N4 C18 C19 77.64(19) . . . . ?
C17 N4 C18 C19 -161.24(17) . . . . ?
K2 N4 C18 C19 -47.95(19) . . . . ?
C21 N5 C19 C18 -162.85(16) . . . . ?
C20 N5 C19 C18 78.51(18) . . . . ?
K2 N5 C19 C18 -48.61(16) . . . . ?
N4 C18 C19 N5 71.4(2) . . . . ?

_refine_diff_density_max         0.365
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.050

_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_amao91smart
_database_code_depnum_ccdc_archive 'CCDC 1537848'
_audit_update_record             
;
2017-03-14 deposited with the CCDC.
2017-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H52 K2 N2 Si4'
_chemical_formula_sum            'C26 H52 K2 N2 Si4'
_chemical_formula_weight         583.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.1668(11)
_cell_length_b                   17.0453(11)
_cell_length_c                   15.7608(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.649(7)
_cell_angle_gamma                90
_cell_volume                     3520.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4880
_cell_measurement_theta_min      4.2523
_cell_measurement_theta_max      73.0286

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_F_000             1264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    3.795
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.31707
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
13 high angle reflections were omitted from the final
refinement. These had extreme variation between
Fo and Fc that was not seen for the other reflections.
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15089
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.256
_diffrn_reflns_theta_max         69.972
_diffrn_reflns_theta_full        70.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             3288
_reflns_number_gt                2463
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0625P)²+0.9777P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3288
_refine_ls_number_parameters     205
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1353
_refine_ls_wR_factor_gt          0.1032
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
K1 K 0.10861(5) 0.27017(4) 0.49325(4) 0.0337(2) Uani 1 1 d . . . . .
Si1 Si 0.22387(7) 0.10090(5) 0.60884(5) 0.0326(2) Uani 1 1 d . . . . .
Si2 Si 0.21031(7) 0.09004(5) 0.41310(5) 0.0310(2) Uani 1 1 d . . . . .
N1 N 0.21904(18) 0.13387(13) 0.50864(14) 0.0295(6) Uani 1 1 d . . . . .
C1 C 0.1500(4) 0.1663(2) 0.6764(3) 0.0506(10) Uani 1 1 d . . . . .
C2 C 0.1737(3) -0.00061(18) 0.6246(2) 0.0428(8) Uani 1 1 d . . . . .
H2A H 0.1036 -0.0045 0.5977 0.064 Uiso 1 1 calc R U . . .
H2B H 0.1746 -0.0114 0.6857 0.064 Uiso 1 1 calc R U . . .
H2C H 0.2168 -0.0389 0.5987 0.064 Uiso 1 1 calc R U . . .
C3 C 0.3584(3) 0.0981(2) 0.6639(2) 0.0444(9) Uani 1 1 d . . . . .
C4 C 0.1324(3) 0.1512(2) 0.3309(2) 0.0437(9) Uani 1 1 d . . . . .
C5 C 0.1505(3) -0.01028(17) 0.4053(2) 0.0399(8) Uani 1 1 d . . . . .
H5A H 0.1414 -0.0268 0.3455 0.060 Uiso 1 1 calc R U . . .
H5B H 0.0839 -0.0086 0.4281 0.060 Uiso 1 1 calc R U . . .
H5C H 0.1949 -0.0477 0.4383 0.060 Uiso 1 1 calc R U . . .
C6 C 0.3375(3) 0.0786(2) 0.3704(2) 0.0407(8) Uani 1 1 d . . . . .
C7 C -0.1134(2) 0.31141(18) 0.56563(19) 0.0348(7) Uani 1 1 d . . . . .
C8 C -0.1193(3) 0.23386(19) 0.5393(2) 0.0443(8) Uani 1 1 d . . . . .
H8 H -0.1305 0.1918 0.5817 0.053 Uiso 1 1 calc R U . . .
C9 C -0.1210(3) 0.2145(2) 0.4533(3) 0.0499(9) Uani 1 1 d . . . . .
H9 H -0.1355 0.1592 0.4348 0.060 Uiso 1 1 calc R U . . .
C10 C -0.1195(3) 0.2728(2) 0.3927(2) 0.0470(9) Uani 1 1 d . . . . .
H10 H -0.1299 0.2594 0.3306 0.056 Uiso 1 1 calc R U . . .
C11 C -0.1132(2) 0.3504(2) 0.4185(2) 0.0427(8) Uani 1 1 d . . . . .
H11 H -0.1144 0.3931 0.3749 0.051 Uiso 1 1 calc R U . . .
C12 C -0.1094(2) 0.36941(19) 0.50381(19) 0.0354(7) Uani 1 1 d . . . . .
H12 H -0.1067 0.4258 0.5213 0.042 Uiso 1 1 calc R U . . .
C13 C -0.1130(3) 0.3326(2) 0.6587(2) 0.0479(9) Uani 1 1 d . . . . .
H13A H -0.0807 0.3840 0.6689 0.072 Uiso 1 1 calc R U . . .
H13B H -0.0746 0.2930 0.6937 0.072 Uiso 1 1 calc R U . . .
H13C H -0.1833 0.3347 0.6739 0.072 Uiso 1 1 calc R U . . .
H1A H 0.170(3) 0.219(3) 0.676(2) 0.062(12) Uiso 1 1 d . . . . .
H1B H 0.154(3) 0.153(2) 0.734(3) 0.069(13) Uiso 1 1 d . . . . .
H1C H 0.079(3) 0.166(2) 0.657(2) 0.055(12) Uiso 1 1 d . . . . .
H3A H 0.409(4) 0.066(3) 0.629(3) 0.086(15) Uiso 1 1 d . . . . .
H3B H 0.361(3) 0.071(2) 0.720(2) 0.053(10) Uiso 1 1 d . . . . .
H3C H 0.385(3) 0.147(3) 0.672(2) 0.066(12) Uiso 1 1 d . . . . .
H4A H 0.132(3) 0.130(2) 0.276(2) 0.048(10) Uiso 1 1 d . . . . .
H4B H 0.059(3) 0.157(2) 0.344(2) 0.055(11) Uiso 1 1 d . . . . .
H4C H 0.156(3) 0.204(2) 0.328(2) 0.054(11) Uiso 1 1 d . . . . .
H6A H 0.334(3) 0.052(2) 0.321(2) 0.046(10) Uiso 1 1 d . . . . .
H6B H 0.388(3) 0.053(2) 0.408(2) 0.054(11) Uiso 1 1 d . . . . .
H6C H 0.364(3) 0.130(2) 0.358(2) 0.050(10) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 2.739(2) . ?
K1 N1 2.800(2) 7_556 ?
K1 C9 3.171(3) . ?
K1 C8 3.216(4) . ?
K1 C10 3.256(3) . ?
K1 C4 3.303(4) . ?
K1 C7 3.316(3) . ?
K1 C11 3.333(3) . ?
K1 C12 3.350(3) . ?
K1 C1 3.384(4) . ?
K1 C6 3.385(4) 7_556 ?
K1 C3 3.402(4) 7_556 ?
K1 H1A 3.05(4) . ?
K1 H4B 3.07(4) . ?
K1 H4C 2.96(4) . ?
Si1 N1 1.672(2) . ?
Si1 C1 1.877(4) . ?
Si1 C2 1.877(3) . ?
Si1 C3 1.895(4) . ?
Si1 K1 3.6032(11) 7_556 ?
Si2 N1 1.675(2) . ?
Si2 C6 1.876(4) . ?
Si2 C5 1.882(3) . ?
Si2 C4 1.885(3) . ?
Si2 K1 3.5845(10) 7_556 ?
N1 K1 2.800(2) 7_556 ?
C1 H1A 0.94(4) . ?
C1 H1B 0.93(4) . ?
C1 H1C 0.96(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 K1 3.402(4) 7_556 ?
C3 H3A 1.06(5) . ?
C3 H3B 0.99(4) . ?
C3 H3C 0.91(4) . ?
C4 H4A 0.93(4) . ?
C4 H4B 1.01(4) . ?
C4 H4C 0.95(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 K1 3.385(4) 7_556 ?
C6 H6A 0.90(4) . ?
C6 H6B 0.95(4) . ?
C6 H6C 0.97(4) . ?
C7 C8 1.385(4) . ?
C7 C12 1.393(4) . ?
C7 C13 1.510(4) . ?
C8 C9 1.393(5) . ?
C8 H8 1.0000 . ?
C9 C10 1.380(5) . ?
C9 H9 1.0000 . ?
C10 C11 1.385(5) . ?
C10 H10 1.0000 . ?
C11 C12 1.378(4) . ?
C11 H11 1.0000 . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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
N1 K1 N1 94.17(7) . 7_556 ?
N1 K1 C9 104.54(8) . . ?
N1 K1 C9 158.48(9) 7_556 . ?
N1 K1 C8 108.41(8) . . ?
N1 K1 C8 152.87(8) 7_556 . ?
C9 K1 C8 25.18(10) . . ?
N1 K1 C10 120.73(8) . . ?
N1 K1 C10 134.16(8) 7_556 . ?
C9 K1 C10 24.75(9) . . ?
C8 K1 C10 43.61(9) . . ?
N1 K1 C4 57.17(7) . . ?
N1 K1 C4 102.22(10) 7_556 . ?
C9 K1 C4 79.86(10) . . ?
C8 K1 C4 102.62(11) . . ?
C10 K1 C4 77.57(9) . . ?
N1 K1 C7 128.88(8) . . ?
N1 K1 C7 128.51(8) 7_556 . ?
C9 K1 C7 43.65(9) . . ?
C8 K1 C7 24.43(8) . . ?
C10 K1 C7 50.38(8) . . ?
C4 K1 C7 123.41(9) . . ?
N1 K1 C11 144.94(8) . . ?
N1 K1 C11 116.05(8) 7_556 . ?
C9 K1 C11 42.94(9) . . ?
C8 K1 C11 49.78(9) . . ?
C10 K1 C11 24.24(8) . . ?
C4 K1 C11 97.18(9) . . ?
C7 K1 C11 42.54(8) . . ?
N1 K1 C12 150.92(8) . . ?
N1 K1 C12 113.88(8) 7_556 . ?
C9 K1 C12 49.94(8) . . ?
C8 K1 C12 42.51(8) . . ?
C10 K1 C12 42.55(8) . . ?
C4 K1 C12 119.71(8) . . ?
C7 K1 C12 24.11(7) . . ?
C11 K1 C12 23.80(7) . . ?
N1 K1 C1 56.02(8) . . ?
N1 K1 C1 104.59(10) 7_556 . ?
C9 K1 C1 94.77(12) . . ?
C8 K1 C1 77.44(10) . . ?
C10 K1 C1 119.07(11) . . ?
C4 K1 C1 108.64(9) . . ?
C7 K1 C1 83.75(9) . . ?
C11 K1 C1 125.32(10) . . ?
C12 K1 C1 106.79(9) . . ?
N1 K1 C6 120.89(8) . 7_556 ?
N1 K1 C6 56.12(8) 7_556 7_556 ?
C9 K1 C6 119.32(10) . 7_556 ?
C8 K1 C6 98.34(9) . 7_556 ?
C10 K1 C6 115.10(9) . 7_556 ?
C4 K1 C6 158.26(11) . 7_556 ?
C7 K1 C6 75.93(9) . 7_556 ?
C11 K1 C6 91.90(9) . 7_556 ?
C12 K1 C6 73.20(8) . 7_556 ?
C1 K1 C6 81.43(10) . 7_556 ?
N1 K1 C3 121.30(9) . 7_556 ?
N1 K1 C3 56.30(7) 7_556 7_556 ?
C9 K1 C3 103.91(10) . 7_556 ?
C8 K1 C3 118.69(9) . 7_556 ?
C10 K1 C3 79.30(9) . 7_556 ?
C4 K1 C3 79.20(10) . 7_556 ?
C7 K1 C3 106.89(9) . 7_556 ?
C11 K1 C3 69.02(9) . 7_556 ?
C12 K1 C3 82.78(9) . 7_556 ?
C1 K1 C3 160.86(10) . 7_556 ?
C6 K1 C3 85.75(9) 7_556 7_556 ?
N1 K1 H1A 65.3(8) . . ?
N1 K1 H1A 92.1(8) 7_556 . ?
C9 K1 H1A 105.2(8) . . ?
C8 K1 H1A 84.2(8) . . ?
C10 K1 H1A 127.8(8) . . ?
C4 K1 H1A 121.3(8) . . ?
C7 K1 H1A 84.1(8) . . ?
C11 K1 H1A 126.5(7) . . ?
C12 K1 H1A 104.4(8) . . ?
C1 K1 H1A 15.6(8) . . ?
C6 K1 H1A 66.3(8) 7_556 . ?
C3 K1 H1A 146.8(8) 7_556 . ?
N1 K1 H4B 66.7(7) . . ?
N1 K1 H4B 118.1(8) 7_556 . ?
C9 K1 H4B 62.1(8) . . ?
C8 K1 H4B 85.4(8) . . ?
C10 K1 H4B 61.2(8) . . ?
C4 K1 H4B 17.7(8) . . ?
C7 K1 H4B 105.7(8) . . ?
C11 K1 H4B 82.8(8) . . ?
C12 K1 H4B 103.8(8) . . ?
C1 K1 H4B 109.2(7) . . ?
C6 K1 H4B 169.3(7) 7_556 . ?
C3 K1 H4B 83.7(7) 7_556 . ?
H1A K1 H4B 124.2(11) . . ?
N1 K1 H4C 66.3(7) . . ?
N1 K1 H4C 88.4(8) 7_556 . ?
C9 K1 H4C 89.5(7) . . ?
C8 K1 H4C 114.1(7) . . ?
C10 K1 H4C 80.9(7) . . ?
C4 K1 H4C 16.4(8) . . ?
C7 K1 H4C 130.8(7) . . ?
C11 K1 H4C 95.7(7) . . ?
C12 K1 H4C 119.5(7) . . ?
C1 K1 H4C 121.4(7) . . ?
C6 K1 H4C 143.0(8) 7_556 . ?
C3 K1 H4C 63.8(8) 7_556 . ?
H1A K1 H4C 131.6(11) . . ?
H4B K1 H4C 29.8(10) . . ?
N1 Si1 C1 111.24(16) . . ?
N1 Si1 C2 116.98(13) . . ?
C1 Si1 C2 105.30(19) . . ?
N1 Si1 C3 112.80(16) . . ?
C1 Si1 C3 105.6(2) . . ?
C2 Si1 C3 103.99(16) . . ?
N1 Si1 K1 48.78(8) . 7_556 ?
C1 Si1 K1 105.36(15) . 7_556 ?
C2 Si1 K1 149.32(12) . 7_556 ?
C3 Si1 K1 68.51(12) . 7_556 ?
N1 Si1 K1 44.73(9) . . ?
C1 Si1 K1 66.52(13) . . ?
C2 Si1 K1 131.17(11) . . ?
C3 Si1 K1 124.78(12) . . ?
K1 Si1 K1 62.56(2) 7_556 . ?
N1 Si2 C6 112.58(14) . . ?
N1 Si2 C5 117.08(14) . . ?
C6 Si2 C5 105.39(16) . . ?
N1 Si2 C4 110.82(15) . . ?
C6 Si2 C4 104.82(19) . . ?
C5 Si2 C4 105.17(17) . . ?
N1 Si2 K1 49.40(9) . 7_556 ?
C6 Si2 K1 68.60(11) . 7_556 ?
C5 Si2 K1 152.65(10) . 7_556 ?
C4 Si2 K1 102.13(13) . 7_556 ?
N1 Si2 K1 45.90(8) . . ?
C6 Si2 K1 125.89(12) . . ?
C5 Si2 K1 128.72(12) . . ?
C4 Si2 K1 64.94(12) . . ?
K1 Si2 K1 63.07(2) 7_556 . ?
Si1 N1 Si2 133.82(15) . . ?
Si1 N1 K1 109.84(11) . . ?
Si2 N1 K1 108.05(10) . . ?
Si1 N1 K1 104.53(10) . 7_556 ?
Si2 N1 K1 103.59(11) . 7_556 ?
K1 N1 K1 85.83(7) . 7_556 ?
Si1 C1 K1 82.89(14) . . ?
Si1 C1 H1A 114(3) . . ?
K1 C1 H1A 61(2) . . ?
Si1 C1 H1B 115(2) . . ?
K1 C1 H1B 162(2) . . ?
H1A C1 H1B 105(3) . . ?
Si1 C1 H1C 111(2) . . ?
K1 C1 H1C 70(2) . . ?
H1A C1 H1C 106(3) . . ?
H1B C1 H1C 105(3) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 K1 80.27(12) . 7_556 ?
Si1 C3 H3A 112(2) . . ?
K1 C3 H3A 81(2) 7_556 . ?
Si1 C3 H3B 112(2) . . ?
K1 C3 H3B 163(2) 7_556 . ?
H3A C3 H3B 104(3) . . ?
Si1 C3 H3C 112(3) . . ?
K1 C3 H3C 55(2) 7_556 . ?
H3A C3 H3C 107(4) . . ?
H3B C3 H3C 109(3) . . ?
Si2 C4 K1 83.93(12) . . ?
Si2 C4 H4A 112(2) . . ?
K1 C4 H4A 163(2) . . ?
Si2 C4 H4B 112(2) . . ?
K1 C4 H4B 68(2) . . ?
H4A C4 H4B 107(3) . . ?
Si2 C4 H4C 113(2) . . ?
K1 C4 H4C 61(2) . . ?
H4A C4 H4C 107(3) . . ?
H4B C4 H4C 105(3) . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 K1 80.34(12) . 7_556 ?
Si2 C6 H6A 113(2) . . ?
K1 C6 H6A 158(2) 7_556 . ?
Si2 C6 H6B 115(2) . . ?
K1 C6 H6B 82(2) 7_556 . ?
H6A C6 H6B 107(3) . . ?
Si2 C6 H6C 110(2) . . ?
K1 C6 H6C 52(2) 7_556 . ?
H6A C6 H6C 105(3) . . ?
H6B C6 H6C 107(3) . . ?
C8 C7 C12 118.2(3) . . ?
C8 C7 C13 120.9(3) . . ?
C12 C7 C13 120.8(3) . . ?
C8 C7 K1 73.8(2) . . ?
C12 C7 K1 79.31(18) . . ?
C13 C7 K1 117.77(19) . . ?
C7 C8 C9 120.8(3) . . ?
C7 C8 K1 81.8(2) . . ?
C9 C8 K1 75.6(2) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
K1 C8 H8 119.4 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 K1 81.0(2) . . ?
C8 C9 K1 79.2(2) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
K1 C9 H9 119.4 . . ?
C9 C10 C11 119.2(3) . . ?
C9 C10 K1 74.20(19) . . ?
C11 C10 K1 81.00(19) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
K1 C10 H10 120.2 . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 K1 78.80(18) . . ?
C10 C11 K1 74.77(19) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
K1 C11 H11 119.8 . . ?
C11 C12 C7 121.0(3) . . ?
C11 C12 K1 77.39(18) . . ?
C7 C12 K1 76.58(18) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
K1 C12 H12 119.5 . . ?
C7 C13 H13A 109.5 . . ?
C7 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C7 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

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
C1 Si1 N1 Si2 -142.0(2) . . . . ?
C2 Si1 N1 Si2 -21.0(3) . . . . ?
C3 Si1 N1 Si2 99.6(2) . . . . ?
K1 Si1 N1 Si2 125.8(3) 7_556 . . . ?
K1 Si1 N1 Si2 -143.4(3) . . . . ?
C1 Si1 N1 K1 1.4(2) . . . . ?
C2 Si1 N1 K1 122.39(15) . . . . ?
C3 Si1 N1 K1 -117.05(16) . . . . ?
K1 Si1 N1 K1 -90.78(11) 7_556 . . . ?
C1 Si1 N1 K1 92.13(19) . . . 7_556 ?
C2 Si1 N1 K1 -146.82(14) . . . 7_556 ?
C3 Si1 N1 K1 -26.27(18) . . . 7_556 ?
K1 Si1 N1 K1 90.78(11) . . . 7_556 ?
C6 Si2 N1 Si1 -97.4(2) . . . . ?
C5 Si2 N1 Si1 25.0(3) . . . . ?
C4 Si2 N1 Si1 145.6(2) . . . . ?
K1 Si2 N1 Si1 -126.1(2) 7_556 . . . ?
K1 Si2 N1 Si1 143.8(3) . . . . ?
C6 Si2 N1 K1 118.75(15) . . . . ?
C5 Si2 N1 K1 -118.87(14) . . . . ?
C4 Si2 N1 K1 1.7(2) . . . . ?
K1 Si2 N1 K1 90.01(10) 7_556 . . . ?
C6 Si2 N1 K1 28.75(16) . . . 7_556 ?
C5 Si2 N1 K1 151.12(13) . . . 7_556 ?
C4 Si2 N1 K1 -88.29(18) . . . 7_556 ?
K1 Si2 N1 K1 -90.01(10) . . . 7_556 ?
N1 Si1 C1 K1 -1.04(16) . . . . ?
C2 Si1 C1 K1 -128.70(12) . . . . ?
C3 Si1 C1 K1 121.64(14) . . . . ?
K1 Si1 C1 K1 50.18(10) 7_556 . . . ?
N1 Si1 C3 K1 20.97(14) . . . 7_556 ?
C1 Si1 C3 K1 -100.71(16) . . . 7_556 ?
C2 Si1 C3 K1 148.70(12) . . . 7_556 ?
K1 Si1 C3 K1 -28.77(14) . . . 7_556 ?
N1 Si2 C4 K1 -1.36(16) . . . . ?
C6 Si2 C4 K1 -123.07(13) . . . . ?
C5 Si2 C4 K1 126.06(13) . . . . ?
K1 Si2 C4 K1 -52.28(9) 7_556 . . . ?
N1 Si2 C6 K1 -23.09(13) . . . 7_556 ?
C5 Si2 C6 K1 -151.83(11) . . . 7_556 ?
C4 Si2 C6 K1 97.46(14) . . . 7_556 ?
K1 Si2 C6 K1 27.90(13) . . . 7_556 ?
C12 C7 C8 C9 0.2(5) . . . . ?
C13 C7 C8 C9 179.2(3) . . . . ?
K1 C7 C8 C9 -67.8(3) . . . . ?
C12 C7 C8 K1 67.9(3) . . . . ?
C13 C7 C8 K1 -113.0(3) . . . . ?
C7 C8 C9 C10 -1.8(5) . . . . ?
K1 C8 C9 C10 -72.9(3) . . . . ?
C7 C8 C9 K1 71.1(3) . . . . ?
C8 C9 C10 C11 2.0(5) . . . . ?
K1 C9 C10 C11 -69.8(3) . . . . ?
C8 C9 C10 K1 71.9(3) . . . . ?
C9 C10 C11 C12 -0.7(5) . . . . ?
K1 C10 C11 C12 -66.8(3) . . . . ?
C9 C10 C11 K1 66.1(3) . . . . ?
C10 C11 C12 C7 -0.9(5) . . . . ?
K1 C11 C12 C7 -65.7(3) . . . . ?
C10 C11 C12 K1 64.7(3) . . . . ?
C8 C7 C12 C11 1.2(5) . . . . ?
C13 C7 C12 C11 -177.8(3) . . . . ?
K1 C7 C12 C11 66.1(3) . . . . ?
C8 C7 C12 K1 -64.9(3) . . . . ?
C13 C7 C12 K1 116.1(3) . . . . ?

_refine_diff_density_max         0.458
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.082

_shelxl_version_number           2013-4

_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_srgr1117
_database_code_depnum_ccdc_archive 'CCDC 1537852'
_audit_update_record             
;
2017-03-14 deposited with the CCDC.
2017-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H68 K2 N2 O8 Si4, C7 H8'
_chemical_formula_sum            'C35 H76 K2 N2 O8 Si4'
_chemical_formula_weight         843.54

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.4604(4)
_cell_length_b                   12.4931(3)
_cell_length_c                   16.0780(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.587(3)
_cell_angle_gamma                90.00
_cell_volume                     2385.86(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    6817
_cell_measurement_theta_min      2.9510
_cell_measurement_theta_max      29.3549

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             916
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_T_min  0.92475
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17250
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         27.99
_reflns_number_total             5630
_reflns_number_gt                4539
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0210P)²+3.2975P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5630
_refine_ls_number_parameters     268
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1182
_refine_ls_wR_factor_gt          0.1124
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_restrained_S_all      1.221
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.59150(4) 0.13281(4) 0.01545(4) 0.02153(13) Uani 1 1 d . . .
N1 N 0.35178(16) 0.08486(16) 0.02085(13) 0.0182(4) Uani 1 1 d . . .
Si1 Si 0.34374(6) 0.12737(5) 0.11770(4) 0.01815(15) Uani 1 1 d . . .
C1 C 0.4154(3) 0.2601(2) 0.15277(19) 0.0325(7) Uani 1 1 d . . .
H1A H 0.4073 0.2805 0.2094 0.049 Uiso 1 1 calc R . .
H1B H 0.3807 0.3149 0.1093 0.049 Uiso 1 1 calc R . .
H1C H 0.4955 0.2539 0.1578 0.049 Uiso 1 1 calc R . .
C2 C 0.1963(2) 0.1487(2) 0.12556(19) 0.0312(6) Uani 1 1 d . . .
H2A H 0.2009 0.1775 0.1832 0.047 Uiso 1 1 calc R . .
H2B H 0.1561 0.0802 0.1171 0.047 Uiso 1 1 calc R . .
H2C H 0.1558 0.1993 0.0804 0.047 Uiso 1 1 calc R . .
C3 C 0.4089(2) 0.0326(2) 0.20972(17) 0.0264(6) Uani 1 1 d . . .
H3A H 0.3946 0.0583 0.2630 0.040 Uiso 1 1 calc R . .
H3B H 0.4903 0.0289 0.2192 0.040 Uiso 1 1 calc R . .
H3C H 0.3759 -0.0387 0.1950 0.040 Uiso 1 1 calc R . .
Si2 Si 0.28037(6) 0.13214(6) -0.07774(4) 0.01942(15) Uani 1 1 d . . .
C4 C 0.1214(2) 0.1252(2) -0.11171(18) 0.0285(6) Uani 1 1 d . . .
H4A H 0.0907 0.1515 -0.1717 0.043 Uiso 1 1 calc R . .
H4B H 0.0935 0.1697 -0.0725 0.043 Uiso 1 1 calc R . .
H4C H 0.0978 0.0509 -0.1086 0.043 Uiso 1 1 calc R . .
C5 C 0.3097(3) 0.2772(2) -0.0961(2) 0.0354(7) Uani 1 1 d . . .
H5A H 0.2676 0.2978 -0.1559 0.053 Uiso 1 1 calc R . .
H5B H 0.3905 0.2868 -0.0871 0.053 Uiso 1 1 calc R . .
H5C H 0.2862 0.3222 -0.0548 0.053 Uiso 1 1 calc R . .
C6 C 0.3201(3) 0.0560(3) -0.1653(2) 0.0348(7) Uani 1 1 d . . .
O1 O 0.59680(16) 0.36289(15) -0.01222(14) 0.0319(5) Uani 1 1 d . . .
C10 C 0.6538(3) 0.4008(2) -0.0708(2) 0.0362(7) Uani 1 1 d . . .
H10A H 0.7336 0.4159 -0.0388 0.043 Uiso 1 1 calc R . .
H10B H 0.6184 0.4678 -0.0990 0.043 Uiso 1 1 calc R . .
C11 C 0.6463(3) 0.3156(2) -0.1386(2) 0.0379(7) Uani 1 1 d . . .
H11A H 0.5663 0.3034 -0.1718 0.045 Uiso 1 1 calc R . .
H11B H 0.6856 0.3406 -0.1801 0.045 Uiso 1 1 calc R . .
O2 O 0.69523(16) 0.21719(16) -0.10020(13) 0.0307(4) Uani 1 1 d . . .
C12 C 0.8142(2) 0.2141(3) -0.0783(2) 0.0347(7) Uani 1 1 d . . .
H12A H 0.8465 0.2841 -0.0546 0.042 Uiso 1 1 calc R . .
H12B H 0.8372 0.1981 -0.1307 0.042 Uiso 1 1 calc R . .
C13 C 0.8557(2) 0.1274(2) -0.01051(18) 0.0291(6) Uani 1 1 d . . .
H13A H 0.8229 0.0579 -0.0353 0.035 Uiso 1 1 calc R . .
H13B H 0.9386 0.1216 0.0041 0.035 Uiso 1 1 calc R . .
O3 O 0.82686(15) 0.14775(14) 0.06709(12) 0.0247(4) Uani 1 1 d . . .
C14 C 0.8968(2) 0.2245(2) 0.1229(2) 0.0313(6) Uani 1 1 d . . .
H14A H 0.9039 0.2893 0.0896 0.038 Uiso 1 1 calc R . .
H14B H 0.9729 0.1945 0.1502 0.038 Uiso 1 1 calc R . .
C15 C 0.8418(2) 0.2519(3) 0.19194(19) 0.0339(7) Uani 1 1 d . . .
H15A H 0.8387 0.1869 0.2264 0.041 Uiso 1 1 calc R . .
H15B H 0.8884 0.3057 0.2321 0.041 Uiso 1 1 calc R . .
O4 O 0.73117(16) 0.29288(15) 0.15572(13) 0.0305(4) Uani 1 1 d . . .
C16 C 0.7296(3) 0.4022(2) 0.1302(2) 0.0341(7) Uani 1 1 d . . .
H16A H 0.7906 0.4158 0.1039 0.041 Uiso 1 1 calc R . .
H16B H 0.7417 0.4492 0.1818 0.041 Uiso 1 1 calc R . .
C17 C 0.6174(3) 0.4259(2) 0.0651(2) 0.0376(7) Uani 1 1 d . . .
H17A H 0.5573 0.4121 0.0923 0.045 Uiso 1 1 calc R . .
H17B H 0.6142 0.5027 0.0492 0.045 Uiso 1 1 calc R . .
C105 C -0.0578(10) -0.0022(10) -0.6341(7) 0.086(3) Uani 0.50 1 d PU A -1
H10C H -0.0053 0.0411 -0.6547 0.128 Uiso 0.50 1 calc PR A -1
H10D H -0.1331 0.0296 -0.6544 0.128 Uiso 0.50 1 calc PR A -1
H10E H -0.0602 -0.0751 -0.6571 0.128 Uiso 0.50 1 calc PR A -1
C99 C -0.0196(5) -0.0055(5) -0.5378(3) 0.0581(16) Uani 0.50 1 d PGU A -1
C100 C 0.0686(5) 0.0613(4) -0.4941(4) 0.051(2) Uani 0.50 1 d PGU A -1
H100 H 0.1030 0.1065 -0.5261 0.061 Uiso 0.50 1 calc PR A -1
C101 C 0.1064(4) 0.0619(4) -0.4034(4) 0.0475(15) Uani 0.50 1 d PGU A -1
H101 H 0.1667 0.1076 -0.3735 0.057 Uiso 0.50 1 calc PR A -1
C102 C 0.0561(5) -0.0043(5) -0.3565(3) 0.058(3) Uani 0.50 1 d PGU A -1
H102 H 0.0820 -0.0039 -0.2945 0.069 Uiso 0.50 1 calc PR A -1
C103 C -0.0321(5) -0.0711(4) -0.4002(4) 0.0547(16) Uani 0.50 1 d PGU A -1
H103 H -0.0665 -0.1163 -0.3682 0.066 Uiso 0.50 1 calc PR A -1
C104 C -0.0700(4) -0.0717(4) -0.4909(4) 0.062(2) Uani 0.50 1 d PGU A -1
H104 H -0.1302 -0.1174 -0.5208 0.074 Uiso 0.50 1 calc PR A -1
H6A H 0.399(3) 0.049(3) -0.153(2) 0.042(10) Uiso 1 1 d . . .
H6B H 0.290(3) -0.022(3) -0.174(2) 0.037(9) Uiso 1 1 d . . .
H6C H 0.291(3) 0.090(3) -0.222(2) 0.040(9) Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 O2 2.773(2) . ?
K1 O3 2.8024(18) . ?
K1 O1 2.9124(19) . ?
K1 N1 2.913(2) 3_655 ?
K1 N1 3.073(2) . ?
K1 O4 3.121(2) . ?
K1 C6 3.313(3) 3_655 ?
K1 C13 3.442(3) . ?
N1 Si2 1.674(2) . ?
N1 Si1 1.677(2) . ?
N1 K1 2.913(2) 3_655 ?
Si1 C3 1.877(3) . ?
Si1 C1 1.887(3) . ?
Si1 C2 1.898(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
Si2 C6 1.885(3) . ?
Si2 C5 1.889(3) . ?
Si2 C4 1.890(3) . ?
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 K1 3.313(3) 3_655 ?
C6 H6A 0.94(4) . ?
C6 H6B 1.04(3) . ?
C6 H6C 0.98(3) . ?
O1 C10 1.421(4) . ?
O1 C17 1.428(4) . ?
C10 C11 1.507(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 O2 1.427(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
O2 C12 1.416(3) . ?
C12 C13 1.513(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O3 1.422(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
O3 C14 1.418(3) . ?
C14 C15 1.509(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 O4 1.420(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
O4 C16 1.425(3) . ?
C16 C17 1.501(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C105 C99 1.476(9) . ?
C105 H10C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C99 C100 1.3900 . ?
C99 C104 1.3900 . ?
C100 C101 1.3900 . ?
C100 H100 0.9500 . ?
C101 C102 1.3900 . ?
C101 H101 0.9500 . ?
C102 C103 1.3900 . ?
C102 H102 0.9500 . ?
C103 C104 1.3900 . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?

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
O2 K1 O3 61.01(6) . . ?
O2 K1 O1 59.05(6) . . ?
O3 K1 O1 84.81(5) . . ?
O2 K1 N1 91.72(6) . 3_655 ?
O3 K1 N1 79.98(6) . 3_655 ?
O1 K1 N1 150.78(6) . 3_655 ?
O2 K1 N1 138.32(6) . . ?
O3 K1 N1 160.67(6) . . ?
O1 K1 N1 105.29(6) . . ?
N1 K1 N1 96.92(5) 3_655 . ?
O2 K1 O4 88.27(6) . . ?
O3 K1 O4 55.82(5) . . ?
O1 K1 O4 56.26(6) . . ?
N1 K1 O4 128.82(6) 3_655 . ?
N1 K1 O4 116.04(5) . . ?
O2 K1 C6 129.67(7) . 3_655 ?
O3 K1 C6 75.16(7) . 3_655 ?
O1 K1 C6 142.73(7) . 3_655 ?
N1 K1 C6 55.50(7) 3_655 3_655 ?
N1 K1 C6 87.31(7) . 3_655 ?
O4 K1 C6 86.59(7) . 3_655 ?
O2 K1 C13 43.08(6) . . ?
O3 K1 C13 23.59(6) . . ?
O1 K1 C13 86.23(6) . . ?
N1 K1 C13 70.03(6) 3_655 . ?
N1 K1 C13 166.64(6) . . ?
O4 K1 C13 75.84(6) . . ?
C6 K1 C13 87.38(8) 3_655 . ?
O2 K1 Si2 105.82(5) . 3_655 ?
O3 K1 Si2 69.52(4) . 3_655 ?
O1 K1 Si2 154.33(4) . 3_655 ?
N1 K1 Si2 26.26(4) 3_655 3_655 ?
N1 K1 Si2 99.35(4) . 3_655 ?
O4 K1 Si2 106.16(4) . 3_655 ?
C6 K1 Si2 30.71(6) 3_655 3_655 ?
C13 K1 Si2 70.31(5) . 3_655 ?
O2 K1 Si2 111.83(4) . . ?
O3 K1 Si2 172.79(4) . . ?
O1 K1 Si2 90.56(4) . . ?
N1 K1 Si2 101.78(4) 3_655 . ?
N1 K1 Si2 26.50(4) . . ?
O4 K1 Si2 125.43(4) . . ?
C6 K1 Si2 111.66(6) 3_655 . ?
C13 K1 Si2 150.69(5) . . ?
Si2 K1 Si2 114.983(18) 3_655 . ?
O2 K1 Si1 151.06(5) . . ?
O3 K1 Si1 139.88(4) . . ?
O1 K1 Si1 97.96(4) . . ?
N1 K1 Si1 109.76(4) 3_655 . ?
N1 K1 Si1 24.17(4) . . ?
O4 K1 Si1 92.64(4) . . ?
C6 K1 Si1 79.23(6) 3_655 . ?
C13 K1 Si1 162.89(5) . . ?
Si2 K1 Si1 101.688(19) 3_655 . ?
Si2 K1 Si1 46.264(16) . . ?
O2 K1 K1 126.87(5) . 3_655 ?
O3 K1 K1 127.06(4) . 3_655 ?
O1 K1 K1 147.58(4) . 3_655 ?
N1 K1 K1 50.19(4) 3_655 3_655 ?
N1 K1 K1 46.73(4) . 3_655 ?
O4 K1 K1 143.07(4) . 3_655 ?
C6 K1 K1 63.14(6) 3_655 3_655 ?
C13 K1 K1 120.16(5) . 3_655 ?
Si2 K1 K1 57.858(17) 3_655 3_655 ?
Si2 K1 K1 57.125(17) . 3_655 ?
Si1 K1 K1 62.736(17) . 3_655 ?
Si2 N1 Si1 127.16(13) . . ?
Si2 N1 K1 103.38(9) . 3_655 ?
Si1 N1 K1 124.61(10) . 3_655 ?
Si2 N1 K1 98.49(9) . . ?
Si1 N1 K1 107.21(9) . . ?
K1 N1 K1 83.08(5) 3_655 . ?
N1 Si1 C3 113.53(11) . . ?
N1 Si1 C1 113.59(12) . . ?
C3 Si1 C1 105.39(13) . . ?
N1 Si1 C2 115.91(11) . . ?
C3 Si1 C2 103.48(13) . . ?
C1 Si1 C2 103.71(14) . . ?
N1 Si1 K1 48.63(7) . . ?
C3 Si1 K1 97.68(9) . . ?
C1 Si1 K1 75.40(10) . . ?
C2 Si1 K1 158.15(10) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 Si2 C6 110.16(13) . . ?
N1 Si2 C5 114.44(12) . . ?
C6 Si2 C5 105.11(15) . . ?
N1 Si2 C4 117.93(11) . . ?
C6 Si2 C4 104.48(14) . . ?
C5 Si2 C4 103.52(13) . . ?
N1 Si2 K1 50.36(7) . 3_655 ?
C6 Si2 K1 63.83(11) . 3_655 ?
C5 Si2 K1 144.76(10) . 3_655 ?
C4 Si2 K1 111.60(9) . 3_655 ?
N1 Si2 K1 55.02(7) . . ?
C6 Si2 K1 79.88(10) . . ?
C5 Si2 K1 80.39(10) . . ?
C4 Si2 K1 172.92(9) . . ?
K1 Si2 K1 65.017(18) 3_655 . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 K1 85.46(11) . 3_655 ?
Si2 C6 H6A 112(2) . . ?
K1 C6 H6A 72(2) 3_655 . ?
Si2 C6 H6B 113.7(18) . . ?
K1 C6 H6B 57.1(17) 3_655 . ?
H6A C6 H6B 105(3) . . ?
Si2 C6 H6C 112(2) . . ?
K1 C6 H6C 160(2) 3_655 . ?
H6A C6 H6C 108(3) . . ?
H6B C6 H6C 106(3) . . ?
C10 O1 C17 113.5(2) . . ?
C10 O1 K1 117.98(16) . . ?
C17 O1 K1 114.69(16) . . ?
O1 C10 C11 108.1(2) . . ?
O1 C10 H10A 110.1 . . ?
C11 C10 H10A 110.1 . . ?
O1 C10 H10B 110.1 . . ?
C11 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
O2 C11 C10 111.7(2) . . ?
O2 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
O2 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C12 O2 C11 114.2(2) . . ?
C12 O2 K1 119.17(16) . . ?
C11 O2 K1 113.15(18) . . ?
O2 C12 C13 107.7(2) . . ?
O2 C12 H12A 110.2 . . ?
C13 C12 H12A 110.2 . . ?
O2 C12 H12B 110.2 . . ?
C13 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
O3 C13 C12 112.5(2) . . ?
O3 C13 K1 52.09(12) . . ?
C12 C13 K1 86.66(16) . . ?
O3 C13 H13A 109.1 . . ?
C12 C13 H13A 109.1 . . ?
K1 C13 H13A 76.8 . . ?
O3 C13 H13B 109.1 . . ?
C12 C13 H13B 109.1 . . ?
K1 C13 H13B 160.1 . . ?
H13A C13 H13B 107.8 . . ?
C14 O3 C13 114.0(2) . . ?
C14 O3 K1 128.36(15) . . ?
C13 O3 K1 104.32(15) . . ?
O3 C14 C15 106.9(2) . . ?
O3 C14 H14A 110.3 . . ?
C15 C14 H14A 110.3 . . ?
O3 C14 H14B 110.3 . . ?
C15 C14 H14B 110.3 . . ?
H14A C14 H14B 108.6 . . ?
O4 C15 C14 112.4(2) . . ?
O4 C15 H15A 109.1 . . ?
C14 C15 H15A 109.1 . . ?
O4 C15 H15B 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
C15 O4 C16 113.0(2) . . ?
C15 O4 K1 109.00(16) . . ?
C16 O4 K1 116.76(16) . . ?
O4 C16 C17 108.6(2) . . ?
O4 C16 H16A 110.0 . . ?
C17 C16 H16A 110.0 . . ?
O4 C16 H16B 110.0 . . ?
C17 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
O1 C17 C16 112.5(2) . . ?
O1 C17 H17A 109.1 . . ?
C16 C17 H17A 109.1 . . ?
O1 C17 H17B 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C100 C99 C104 120.0 . . ?
C100 C99 C105 117.9(7) . . ?
C104 C99 C105 122.0(7) . . ?
C101 C100 C99 120.0 . . ?
C101 C100 H100 120.0 . . ?
C99 C100 H100 120.0 . . ?
C102 C101 C100 120.0 . . ?
C102 C101 H101 120.0 . . ?
C100 C101 H101 120.0 . . ?
C101 C102 C103 120.0 . . ?
C101 C102 H102 120.0 . . ?
C103 C102 H102 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C103 C104 C99 120.0 . . ?
C103 C104 H104 120.0 . . ?
C99 C104 H104 120.0 . . ?

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
O2 K1 N1 Si2 -2.09(14) . . . . ?
O3 K1 N1 Si2 178.01(13) . . . . ?
O1 K1 N1 Si2 58.26(10) . . . . ?
N1 K1 N1 Si2 -102.57(9) 3_655 . . . ?
O4 K1 N1 Si2 117.79(9) . . . . ?
C6 K1 N1 Si2 -157.34(10) 3_655 . . . ?
C13 K1 N1 Si2 -90.7(3) . . . . ?
Si2 K1 N1 Si2 -128.99(8) 3_655 . . . ?
Si1 K1 N1 Si2 133.28(15) . . . . ?
K1 K1 N1 Si2 -102.57(9) 3_655 . . . ?
O2 K1 N1 Si1 -135.37(9) . . . . ?
O3 K1 N1 Si1 44.7(2) . . . . ?
O1 K1 N1 Si1 -75.01(10) . . . . ?
N1 K1 N1 Si1 124.15(11) 3_655 . . . ?
O4 K1 N1 Si1 -15.49(11) . . . . ?
C6 K1 N1 Si1 69.39(10) 3_655 . . . ?
C13 K1 N1 Si1 136.0(2) . . . . ?
Si2 K1 N1 Si1 97.74(9) 3_655 . . . ?
Si2 K1 N1 Si1 -133.28(15) . . . . ?
K1 K1 N1 Si1 124.15(11) 3_655 . . . ?
O2 K1 N1 K1 100.48(9) . . . 3_655 ?
O3 K1 N1 K1 -79.42(17) . . . 3_655 ?
O1 K1 N1 K1 160.83(6) . . . 3_655 ?
N1 K1 N1 K1 0.0 3_655 . . 3_655 ?
O4 K1 N1 K1 -139.65(5) . . . 3_655 ?
C6 K1 N1 K1 -54.77(7) 3_655 . . 3_655 ?
C13 K1 N1 K1 11.9(3) . . . 3_655 ?
Si2 K1 N1 K1 -26.42(4) 3_655 . . 3_655 ?
Si2 K1 N1 K1 102.57(9) . . . 3_655 ?
Si1 K1 N1 K1 -124.15(11) . . . 3_655 ?
Si2 N1 Si1 C3 165.53(15) . . . . ?
K1 N1 Si1 C3 14.38(16) 3_655 . . . ?
K1 N1 Si1 C3 -79.09(13) . . . . ?
Si2 N1 Si1 C1 -74.07(19) . . . . ?
K1 N1 Si1 C1 134.78(13) 3_655 . . . ?
K1 N1 Si1 C1 41.31(14) . . . . ?
Si2 N1 Si1 C2 45.9(2) . . . . ?
K1 N1 Si1 C2 -105.24(14) 3_655 . . . ?
K1 N1 Si1 C2 161.29(11) . . . . ?
Si2 N1 Si1 K1 -115.38(18) . . . . ?
K1 N1 Si1 K1 93.47(11) 3_655 . . . ?
O2 K1 Si1 N1 74.90(13) . . . . ?
O3 K1 Si1 N1 -158.81(11) . . . . ?
O1 K1 Si1 N1 109.81(10) . . . . ?
N1 K1 Si1 N1 -60.80(12) 3_655 . . . ?
O4 K1 Si1 N1 166.10(10) . . . . ?
C6 K1 Si1 N1 -107.88(11) 3_655 . . . ?
C13 K1 Si1 N1 -147.0(2) . . . . ?
Si2 K1 Si1 N1 -86.80(10) 3_655 . . . ?
Si2 K1 Si1 N1 26.71(9) . . . . ?
K1 K1 Si1 N1 -42.67(9) 3_655 . . . ?
O2 K1 Si1 C3 -170.39(12) . . . . ?
O3 K1 Si1 C3 -44.09(11) . . . . ?
O1 K1 Si1 C3 -135.48(10) . . . . ?
N1 K1 Si1 C3 53.92(10) 3_655 . . . ?
N1 K1 Si1 C3 114.71(13) . . . . ?
O4 K1 Si1 C3 -79.19(10) . . . . ?
C6 K1 Si1 C3 6.83(11) 3_655 . . . ?
C13 K1 Si1 C3 -32.2(2) . . . . ?
Si2 K1 Si1 C3 27.91(9) 3_655 . . . ?
Si2 K1 Si1 C3 141.43(9) . . . . ?
K1 K1 Si1 C3 72.04(9) 3_655 . . . ?
O2 K1 Si1 C1 -66.40(14) . . . . ?
O3 K1 Si1 C1 59.89(12) . . . . ?
O1 K1 Si1 C1 -31.50(11) . . . . ?
N1 K1 Si1 C1 157.90(11) 3_655 . . . ?
N1 K1 Si1 C1 -141.30(14) . . . . ?
O4 K1 Si1 C1 24.79(10) . . . . ?
C6 K1 Si1 C1 110.81(11) 3_655 . . . ?
C13 K1 Si1 C1 71.7(2) . . . . ?
Si2 K1 Si1 C1 131.90(10) 3_655 . . . ?
Si2 K1 Si1 C1 -114.59(10) . . . . ?
K1 K1 Si1 C1 176.02(10) 3_655 . . . ?
O2 K1 Si1 C2 24.1(3) . . . . ?
O3 K1 Si1 C2 150.4(3) . . . . ?
O1 K1 Si1 C2 59.0(3) . . . . ?
N1 K1 Si1 C2 -111.6(3) 3_655 . . . ?
N1 K1 Si1 C2 -50.8(3) . . . . ?
O4 K1 Si1 C2 115.3(3) . . . . ?
C6 K1 Si1 C2 -158.7(3) 3_655 . . . ?
C13 K1 Si1 C2 162.2(3) . . . . ?
Si2 K1 Si1 C2 -137.6(3) 3_655 . . . ?
Si2 K1 Si1 C2 -24.1(3) . . . . ?
K1 K1 Si1 C2 -93.5(3) 3_655 . . . ?
Si1 N1 Si2 C6 -179.80(17) . . . . ?
K1 N1 Si2 C6 -23.89(15) 3_655 . . . ?
K1 N1 Si2 C6 60.96(14) . . . . ?
Si1 N1 Si2 C5 62.0(2) . . . . ?
K1 N1 Si2 C5 -142.05(12) 3_655 . . . ?
K1 N1 Si2 C5 -57.19(14) . . . . ?
Si1 N1 Si2 C4 -60.1(2) . . . . ?
K1 N1 Si2 C4 95.85(13) 3_655 . . . ?
K1 N1 Si2 C4 -179.30(11) . . . . ?
Si1 N1 Si2 K1 -155.9(2) . . . 3_655 ?
K1 N1 Si2 K1 84.86(7) . . . 3_655 ?
Si1 N1 Si2 K1 119.24(17) . . . . ?
K1 N1 Si2 K1 -84.86(7) 3_655 . . . ?
O2 K1 Si2 N1 178.50(10) . . . . ?
O1 K1 Si2 N1 -124.87(10) . . . . ?
N1 K1 Si2 N1 81.80(10) 3_655 . . . ?
O4 K1 Si2 N1 -77.31(10) . . . . ?
C6 K1 Si2 N1 24.46(11) 3_655 . . . ?
C13 K1 Si2 N1 151.84(14) . . . . ?
Si2 K1 Si2 N1 57.79(9) 3_655 . . . ?
Si1 K1 Si2 N1 -24.36(9) . . . . ?
K1 K1 Si2 N1 57.79(9) 3_655 . . . ?
O2 K1 Si2 C6 54.98(12) . . . . ?
O1 K1 Si2 C6 111.61(12) . . . . ?
N1 K1 Si2 C6 -41.72(12) 3_655 . . . ?
N1 K1 Si2 C6 -123.52(14) . . . . ?
O4 K1 Si2 C6 159.17(12) . . . . ?
C6 K1 Si2 C6 -99.05(11) 3_655 . . . ?
C13 K1 Si2 C6 28.32(16) . . . . ?
Si2 K1 Si2 C6 -65.73(11) 3_655 . . . ?
Si1 K1 Si2 C6 -147.88(12) . . . . ?
K1 K1 Si2 C6 -65.73(11) 3_655 . . . ?
O2 K1 Si2 C5 -52.40(12) . . . . ?
O1 K1 Si2 C5 4.23(11) . . . . ?
N1 K1 Si2 C5 -149.10(11) 3_655 . . . ?
N1 K1 Si2 C5 129.10(14) . . . . ?
O4 K1 Si2 C5 51.79(12) . . . . ?
C6 K1 Si2 C5 153.57(12) 3_655 . . . ?
C13 K1 Si2 C5 -79.06(15) . . . . ?
Si2 K1 Si2 C5 -173.11(11) 3_655 . . . ?
Si1 K1 Si2 C5 104.74(11) . . . . ?
K1 K1 Si2 C5 -173.11(11) 3_655 . . . ?
O2 K1 Si2 K1 120.71(5) . . . 3_655 ?
O1 K1 Si2 K1 177.33(5) . . . 3_655 ?
N1 K1 Si2 K1 24.01(4) 3_655 . . 3_655 ?
N1 K1 Si2 K1 -57.79(9) . . . 3_655 ?
O4 K1 Si2 K1 -135.10(5) . . . 3_655 ?
C6 K1 Si2 K1 -33.33(6) 3_655 . . 3_655 ?
C13 K1 Si2 K1 94.05(11) . . . 3_655 ?
Si2 K1 Si2 K1 0.0 3_655 . . 3_655 ?
Si1 K1 Si2 K1 -82.15(2) . . . 3_655 ?
N1 Si2 C6 K1 20.33(12) . . . 3_655 ?
C5 Si2 C6 K1 144.09(11) . . . 3_655 ?
C4 Si2 C6 K1 -107.26(11) . . . 3_655 ?
K1 Si2 C6 K1 67.02(5) . . . 3_655 ?
O2 K1 O1 C10 -1.53(18) . . . . ?
O3 K1 O1 C10 57.61(19) . . . . ?
N1 K1 O1 C10 -1.0(2) 3_655 . . . ?
N1 K1 O1 C10 -139.16(18) . . . . ?
O4 K1 O1 C10 109.46(19) . . . . ?
C6 K1 O1 C10 114.6(2) 3_655 . . . ?
C13 K1 O1 C10 33.98(19) . . . . ?
Si2 K1 O1 C10 57.5(2) 3_655 . . . ?
Si2 K1 O1 C10 -116.86(18) . . . . ?
Si1 K1 O1 C10 -162.70(18) . . . . ?
K1 K1 O1 C10 -112.68(18) 3_655 . . . ?
O2 K1 O1 C17 -139.36(19) . . . . ?
O3 K1 O1 C17 -80.22(17) . . . . ?
N1 K1 O1 C17 -138.87(18) 3_655 . . . ?
N1 K1 O1 C17 83.01(18) . . . . ?
O4 K1 O1 C17 -28.38(16) . . . . ?
C6 K1 O1 C17 -23.2(2) 3_655 . . . ?
C13 K1 O1 C17 -103.85(18) . . . . ?
Si2 K1 O1 C17 -80.3(2) 3_655 . . . ?
Si2 K1 O1 C17 105.31(17) . . . . ?
Si1 K1 O1 C17 59.47(17) . . . . ?
K1 K1 O1 C17 109.49(18) 3_655 . . . ?
C17 O1 C10 C11 167.7(2) . . . . ?
K1 O1 C10 C11 29.4(3) . . . . ?
O1 C10 C11 O2 -59.0(3) . . . . ?
C10 C11 O2 C12 -80.3(3) . . . . ?
C10 C11 O2 K1 60.3(3) . . . . ?
O3 K1 O2 C12 6.91(18) . . . . ?
O1 K1 O2 C12 109.1(2) . . . . ?
N1 K1 O2 C12 -70.6(2) 3_655 . . . ?
N1 K1 O2 C12 -173.05(18) . . . . ?
O4 K1 O2 C12 58.16(19) . . . . ?
C6 K1 O2 C12 -26.0(2) 3_655 . . . ?
C13 K1 O2 C12 -12.81(18) . . . . ?
Si2 K1 O2 C12 -48.2(2) 3_655 . . . ?
Si2 K1 O2 C12 -174.05(18) . . . . ?
Si1 K1 O2 C12 150.49(17) . . . . ?
K1 K1 O2 C12 -109.55(19) 3_655 . . . ?
O3 K1 O2 C11 -131.53(18) . . . . ?
O1 K1 O2 C11 -29.32(16) . . . . ?
N1 K1 O2 C11 150.92(17) 3_655 . . . ?
N1 K1 O2 C11 48.5(2) . . . . ?
O4 K1 O2 C11 -80.28(17) . . . . ?
C6 K1 O2 C11 -164.41(17) 3_655 . . . ?
C13 K1 O2 C11 -151.3(2) . . . . ?
Si2 K1 O2 C11 173.40(16) 3_655 . . . ?
Si2 K1 O2 C11 47.50(17) . . . . ?
Si1 K1 O2 C11 12.0(2) . . . . ?
K1 K1 O2 C11 112.00(16) 3_655 . . . ?
C11 O2 C12 C13 159.3(2) . . . . ?
K1 O2 C12 C13 21.2(3) . . . . ?
O2 C12 C13 O3 -61.1(3) . . . . ?
O2 C12 C13 K1 -14.8(2) . . . . ?
O2 K1 C13 O3 132.49(19) . . . . ?
O1 K1 C13 O3 85.65(15) . . . . ?
N1 K1 C13 O3 -111.69(16) 3_655 . . . ?
N1 K1 C13 O3 -124.2(3) . . . . ?
O4 K1 C13 O3 29.53(14) . . . . ?
C6 K1 C13 O3 -57.61(16) 3_655 . . . ?
Si2 K1 C13 O3 -83.75(15) 3_655 . . . ?
Si2 K1 C13 O3 170.06(11) . . . . ?
Si1 K1 C13 O3 -19.3(3) . . . . ?
K1 K1 C13 O3 -114.27(14) 3_655 . . . ?
O2 K1 C13 C12 10.46(15) . . . . ?
O3 K1 C13 C12 -122.0(2) . . . . ?
O1 K1 C13 C12 -36.37(16) . . . . ?
N1 K1 C13 C12 126.28(17) 3_655 . . . ?
N1 K1 C13 C12 113.7(3) . . . . ?
O4 K1 C13 C12 -92.50(17) . . . . ?
C6 K1 C13 C12 -179.64(17) 3_655 . . . ?
Si2 K1 C13 C12 154.23(17) 3_655 . . . ?
Si2 K1 C13 C12 48.0(2) . . . . ?
Si1 K1 C13 C12 -141.32(17) . . . . ?
K1 K1 C13 C12 123.71(16) 3_655 . . . ?
C12 C13 O3 C14 -78.2(3) . . . . ?
K1 C13 O3 C14 -144.6(2) . . . . ?
C12 C13 O3 K1 66.3(2) . . . . ?
O2 K1 O3 C14 102.3(2) . . . . ?
O1 K1 O3 C14 45.0(2) . . . . ?
N1 K1 O3 C14 -160.0(2) 3_655 . . . ?
N1 K1 O3 C14 -77.7(3) . . . . ?
O4 K1 O3 C14 -7.2(2) . . . . ?
C6 K1 O3 C14 -103.3(2) 3_655 . . . ?
C13 K1 O3 C14 137.5(3) . . . . ?
Si2 K1 O3 C14 -135.0(2) 3_655 . . . ?
Si1 K1 O3 C14 -51.2(2) . . . . ?
K1 K1 O3 C14 -141.5(2) 3_655 . . . ?
O2 K1 O3 C13 -35.16(15) . . . . ?
O1 K1 O3 C13 -92.48(15) . . . . ?
N1 K1 O3 C13 62.47(15) 3_655 . . . ?
N1 K1 O3 C13 144.76(19) . . . . ?
O4 K1 O3 C13 -144.71(17) . . . . ?
C6 K1 O3 C13 119.23(16) 3_655 . . . ?
Si2 K1 O3 C13 87.50(15) 3_655 . . . ?
Si1 K1 O3 C13 171.32(13) . . . . ?
K1 K1 O3 C13 81.02(16) 3_655 . . . ?
C13 O3 C14 C15 169.3(2) . . . . ?
K1 O3 C14 C15 35.1(3) . . . . ?
O3 C14 C15 O4 -58.6(3) . . . . ?
C14 C15 O4 C16 -78.3(3) . . . . ?
C14 C15 O4 K1 53.3(3) . . . . ?
O2 K1 O4 C15 -79.66(17) . . . . ?
O3 K1 O4 C15 -24.11(16) . . . . ?
O1 K1 O4 C15 -132.90(18) . . . . ?
N1 K1 O4 C15 11.16(19) 3_655 . . . ?
N1 K1 O4 C15 135.57(16) . . . . ?
C6 K1 O4 C15 50.25(18) 3_655 . . . ?
C13 K1 O4 C15 -37.91(17) . . . . ?
Si2 K1 O4 C15 26.31(17) 3_655 . . . ?
Si2 K1 O4 C15 164.54(15) . . . . ?
Si1 K1 O4 C15 129.28(17) . . . . ?
K1 K1 O4 C15 83.87(18) 3_655 . . . ?
O2 K1 O4 C16 49.89(18) . . . . ?
O3 K1 O4 C16 105.44(18) . . . . ?
O1 K1 O4 C16 -3.35(17) . . . . ?
N1 K1 O4 C16 140.71(17) 3_655 . . . ?
N1 K1 O4 C16 -94.88(18) . . . . ?
C6 K1 O4 C16 179.79(18) 3_655 . . . ?
C13 K1 O4 C16 91.64(18) . . . . ?
Si2 K1 O4 C16 155.86(17) 3_655 . . . ?
Si2 K1 O4 C16 -65.91(18) . . . . ?
Si1 K1 O4 C16 -101.17(17) . . . . ?
K1 K1 O4 C16 -146.58(16) 3_655 . . . ?
C15 O4 C16 C17 159.4(2) . . . . ?
K1 O4 C16 C17 31.8(3) . . . . ?
C10 O1 C17 C16 -78.3(3) . . . . ?
K1 O1 C17 C16 61.4(3) . . . . ?
O4 C16 C17 O1 -61.5(3) . . . . ?
C104 C99 C100 C101 0.0 . . . . ?
C105 C99 C100 C101 179.2(8) . . . . ?
C99 C100 C101 C102 0.0 . . . . ?
C100 C101 C102 C103 0.0 . . . . ?
C101 C102 C103 C104 0.0 . . . . ?
C102 C103 C104 C99 0.0 . . . . ?
C100 C99 C104 C103 0.0 . . . . ?
C105 C99 C104 C103 -179.2(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.065
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
