#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:41:02 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180049 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/43/7034336.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7034336
loop_
_publ_author_name
'Naktode, Kishor'
'Bhattacharjee, Jayeeta'
'Nayek, Hari Pada'
'Panda, Tarun K.'
_publ_section_title
;
 Imidazol-2-ylidene-N'-phenylureate ligands in alkali and alkaline earth
 metal coordination spheres - heterocubane core to polymeric structural
 motif formation.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7458
_journal_page_last               7469
_journal_paper_doi               10.1039/c5dt00490j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C80 H118 K4 N10 O2 Si4'
_chemical_formula_sum            'C40 H59 K2 N5 O Si2'
_chemical_formula_weight         760.30
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-03-02 deposited with the CCDC.
2015-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.476(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.2189(18)
_cell_length_b                   10.5566(7)
_cell_length_c                   31.0868(17)
_cell_measurement_reflns_used    7624
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.1901
_cell_measurement_theta_min      2.9240
_cell_volume                     8783.3(10)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  'MS Word'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at Zero'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38290
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.999
_diffrn_reflns_theta_min         2.928
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.691
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_description       block
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         16320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0830
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1141P)²+3.7744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2127
_refine_ls_wR_factor_ref         0.2367
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11175
_reflns_number_total             16320
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt00490j2.cif
_cod_data_source_block           2c
_cod_depositor_comments
'Adding full bibliography for 7034333--7034339.cif.'
_cod_database_code               7034336
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
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'
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 0.22583(3) 0.73160(11) 0.11739(3) 0.0563(3) Uani 1 1 d . . . . .
K2 K 0.33207(5) 0.87280(12) 0.23556(3) 0.0682(3) Uani 1 1 d . . . . .
K3 K 0.16753(5) 0.41306(12) 0.27509(3) 0.0738(3) Uani 1 1 d . . . . .
K4 K 0.27678(3) 1.25097(12) 0.38397(3) 0.0647(3) Uani 1 1 d . . . . .
Si1 Si 0.32640(4) 0.94741(13) 0.12159(4) 0.0529(3) Uani 1 1 d . . . . .
Si2 Si 0.35678(4) 0.67352(12) 0.14957(4) 0.0496(3) Uani 1 1 d . . . . .
Si3 Si 0.14765(4) 0.17317(11) 0.34944(4) 0.0469(3) Uani 1 1 d . . . . .
Si4 Si 0.17607(4) 0.42541(11) 0.39845(3) 0.0428(2) Uani 1 1 d . . . . .
N1 N 0.14386(10) 0.6268(3) 0.13231(9) 0.0344(6) Uani 1 1 d . . . . .
N2 N 0.05299(10) 0.5903(3) 0.11897(9) 0.0339(6) Uani 1 1 d . . . . .
N3 N 0.08273(10) 0.6096(3) 0.06249(9) 0.0354(6) Uani 1 1 d . . . . .
N4 N 0.20928(11) 0.6622(3) 0.19588(9) 0.0430(7) Uani 1 1 d . . . . .
N5 N 0.32485(11) 0.8075(3) 0.14631(10) 0.0438(7) Uani 1 1 d . . . . .
N6 N 0.17804(11) 0.3110(3) 0.36219(10) 0.0402(7) Uani 1 1 d . . . . .
N7 N 0.35316(11) 1.1240(3) 0.36980(9) 0.0382(7) Uani 1 1 d . . . . .
N8 N 0.41660(11) 1.1229(3) 0.43852(10) 0.0399(7) Uani 1 1 d . . . . .
N9 N 0.44308(11) 1.0885(3) 0.38025(9) 0.0386(7) Uani 1 1 d . . . . .
N10 N 0.29065(11) 1.1695(3) 0.30538(9) 0.0392(7) Uani 1 1 d . . . . .
O1 O 0.14651(10) 0.5264(3) 0.19974(8) 0.0451(6) Uani 1 1 d . . . . .
O2 O 0.34432(10) 1.0008(3) 0.30621(9) 0.0502(7) Uani 1 1 d . . . . .
C1 C 0.09754(12) 0.6077(3) 0.10967(10) 0.0311(7) Uani 1 1 d . . . . .
C2 C 0.01273(13) 0.5874(4) 0.07840(12) 0.0385(8) Uani 1 1 d . . . . .
H2 H -0.0208 0.5779 0.0758 0.046 Uiso 1 1 calc R U . . .
C3 C 0.03134(13) 0.6009(4) 0.04424(12) 0.0384(8) Uani 1 1 d . . . . .
H3 H 0.0130 0.6039 0.0136 0.046 Uiso 1 1 calc R U . . .
C4 C 0.04552(12) 0.5806(4) 0.16279(11) 0.0373(8) Uani 1 1 d . . . . .
C5 C 0.05197(13) 0.6881(4) 0.18969(12) 0.0427(8) Uani 1 1 d . . . . .
C6 C 0.04637(16) 0.6740(5) 0.23231(14) 0.0547(11) Uani 1 1 d . . . . .
H6 H 0.0516 0.7432 0.2518 0.066 Uiso 1 1 calc R U . . .
C7 C 0.03317(17) 0.5589(5) 0.24616(14) 0.0618(12) Uani 1 1 d . . . . .
H7 H 0.0299 0.5514 0.2749 0.074 Uiso 1 1 calc R U . . .
C8 C 0.02477(15) 0.4550(5) 0.21792(13) 0.0516(10) Uani 1 1 d . . . . .
H8 H 0.0150 0.3786 0.2274 0.062 Uiso 1 1 calc R U . . .
C9 C 0.03077(13) 0.4635(4) 0.17493(12) 0.0398(8) Uani 1 1 d . . . . .
C10 C 0.02313(14) 0.3475(4) 0.14429(13) 0.0452(9) Uani 1 1 d . . . . .
H10 H 0.0119 0.3782 0.1129 0.054 Uiso 1 1 calc R U . . .
C11 C -0.0165(2) 0.2584(6) 0.1494(2) 0.095(2) Uani 1 1 d . . . . .
H11A H -0.0259 0.2008 0.1242 0.142 Uiso 1 1 calc R U . . .
H11B H -0.0452 0.3061 0.1501 0.142 Uiso 1 1 calc R U . . .
H11C H -0.0036 0.2114 0.1771 0.142 Uiso 1 1 calc R U . . .
C12 C 0.0720(2) 0.2793(5) 0.1512(2) 0.0768(15) Uani 1 1 d . . . . .
H12A H 0.0830 0.2423 0.1809 0.115 Uiso 1 1 calc R U . . .
H12B H 0.0966 0.3383 0.1482 0.115 Uiso 1 1 calc R U . . .
H12C H 0.0674 0.2138 0.1288 0.115 Uiso 1 1 calc R U . . .
C13 C 0.06391(16) 0.8156(4) 0.17315(15) 0.0530(10) Uani 1 1 d . . . . .
H13 H 0.0898 0.8013 0.1588 0.064 Uiso 1 1 calc R U . . .
C14 C 0.08438(19) 0.9138(5) 0.21069(18) 0.0665(13) Uani 1 1 d . . . . .
H14A H 0.0583 0.9397 0.2224 0.100 Uiso 1 1 calc R U . . .
H14B H 0.0964 0.9861 0.1985 0.100 Uiso 1 1 calc R U . . .
H14C H 0.1113 0.8772 0.2346 0.100 Uiso 1 1 calc R U . . .
C15 C 0.0183(2) 0.8738(5) 0.13670(18) 0.0747(15) Uani 1 1 d . . . . .
H15A H 0.0062 0.8154 0.1120 0.112 Uiso 1 1 calc R U . . .
H15B H 0.0280 0.9514 0.1258 0.112 Uiso 1 1 calc R U . . .
H15C H -0.0077 0.8906 0.1498 0.112 Uiso 1 1 calc R U . . .
C16 C 0.11700(13) 0.6315(4) 0.03800(11) 0.0387(8) Uani 1 1 d . . . . .
C17 C 0.11743(15) 0.7497(4) 0.01836(12) 0.0460(9) Uani 1 1 d . . . . .
C18 C 0.15112(18) 0.7695(5) -0.00541(16) 0.0604(12) Uani 1 1 d . . . . .
H18 H 0.1519 0.8476 -0.0190 0.072 Uiso 1 1 calc R U . . .
C19 C 0.18344(19) 0.6743(6) -0.00898(16) 0.0683(14) Uani 1 1 d . . . . .
H19 H 0.2061 0.6891 -0.0246 0.082 Uiso 1 1 calc R U . . .
C20 C 0.18207(16) 0.5554(5) 0.01086(14) 0.0559(11) Uani 1 1 d . . . . .
H20 H 0.2036 0.4917 0.0079 0.067 Uiso 1 1 calc R U . . .
C21 C 0.14917(14) 0.5318(4) 0.03483(12) 0.0425(8) Uani 1 1 d . . . . .
C22 C 0.08425(16) 0.8581(4) 0.02418(14) 0.0499(10) Uani 1 1 d . . . . .
H22 H 0.0588 0.8213 0.0358 0.060 Uiso 1 1 calc R U . . .
C23 C 0.0566(2) 0.9237(7) -0.02080(19) 0.097(2) Uani 1 1 d . . . . .
H23A H 0.0344 0.9866 -0.0157 0.145 Uiso 1 1 calc R U . . .
H23B H 0.0377 0.8621 -0.0421 0.145 Uiso 1 1 calc R U . . .
H23C H 0.0804 0.9636 -0.0327 0.145 Uiso 1 1 calc R U . . .
C24 C 0.1140(2) 0.9517(5) 0.0593(2) 0.0811(16) Uani 1 1 d . . . . .
H24A H 0.1283 0.9091 0.0877 0.122 Uiso 1 1 calc R U . . .
H24B H 0.0924 1.0183 0.0629 0.122 Uiso 1 1 calc R U . . .
H24C H 0.1403 0.9871 0.0495 0.122 Uiso 1 1 calc R U . . .
C25 C 0.14714(15) 0.4029(4) 0.05634(13) 0.0465(9) Uani 1 1 d . . . . .
H25 H 0.1424 0.4182 0.0858 0.056 Uiso 1 1 calc R U . . .
C26 C 0.10126(17) 0.3292(5) 0.02710(18) 0.0647(12) Uani 1 1 d . . . . .
H26A H 0.0717 0.3791 0.0231 0.097 Uiso 1 1 calc R U . . .
H26B H 0.0985 0.2511 0.0419 0.097 Uiso 1 1 calc R U . . .
H26C H 0.1049 0.3114 -0.0020 0.097 Uiso 1 1 calc R U . . .
C27 C 0.19420(17) 0.3236(5) 0.06481(15) 0.0600(11) Uani 1 1 d . . . . .
H27A H 0.1968 0.2948 0.0364 0.090 Uiso 1 1 calc R U . . .
H27B H 0.1926 0.2519 0.0833 0.090 Uiso 1 1 calc R U . . .
H27C H 0.2229 0.3741 0.0801 0.090 Uiso 1 1 calc R U . . .
C28 C 0.16570(12) 0.6022(4) 0.17929(11) 0.0351(7) Uani 1 1 d . . . . .
C29 C 0.23430(14) 0.6516(4) 0.24248(11) 0.0411(8) Uani 1 1 d . . . . .
C30 C 0.21379(17) 0.6991(5) 0.27468(13) 0.0543(10) Uani 1 1 d . . . . .
H30 H 0.1813 0.7302 0.2652 0.065 Uiso 1 1 calc R U . . .
C31 C 0.24117(19) 0.7006(5) 0.32082(14) 0.0621(12) Uani 1 1 d . . . . .
H31 H 0.2269 0.7326 0.3417 0.075 Uiso 1 1 calc R U . . .
C32 C 0.28923(18) 0.6545(6) 0.33524(14) 0.0696(14) Uani 1 1 d . . . . .
H32 H 0.3083 0.6597 0.3657 0.084 Uiso 1 1 calc R U . . .
C33 C 0.30892(18) 0.6010(7) 0.30462(15) 0.0767(17) Uani 1 1 d . . . . .
H33 H 0.3403 0.5634 0.3145 0.092 Uiso 1 1 calc R U . . .
C34 C 0.28171(16) 0.6031(5) 0.25826(14) 0.0591(12) Uani 1 1 d . . . . .
H34 H 0.2963 0.5706 0.2376 0.071 Uiso 1 1 calc R U . . .
C35 C 0.18810(17) 1.1119(5) 0.17521(15) 0.0612(12) Uani 1 1 d . . . . .
H35 H 0.1649 1.1007 0.1466 0.073 Uiso 1 1 calc R U . . .
C36 C 0.20405(16) 1.0104(5) 0.20330(15) 0.0609(12) Uani 1 1 d . . . . .
H36 H 0.1919 0.9300 0.1936 0.073 Uiso 1 1 calc R U . . .
C37 C 0.23874(14) 1.0265(5) 0.24684(13) 0.0504(10) Uani 1 1 d . . . . .
H37 H 0.2483 0.9567 0.2659 0.060 Uiso 1 1 calc R U . . .
C38 C 0.4036(2) 0.6470(6) 0.2077(2) 0.0817(17) Uani 1 1 d . . . . .
H38A H 0.3873 0.6562 0.2304 0.123 Uiso 1 1 calc R U . . .
H38B H 0.4300 0.7082 0.2130 0.123 Uiso 1 1 calc R U . . .
H38C H 0.4173 0.5632 0.2093 0.123 Uiso 1 1 calc R U . . .
C39 C 0.3147(2) 0.5281(6) 0.1372(2) 0.0775(16) Uani 1 1 d . . . . .
H39A H 0.2933 0.5298 0.1558 0.116 Uiso 1 1 calc R U . . .
H39B H 0.3349 0.4530 0.1437 0.116 Uiso 1 1 calc R U . . .
H39C H 0.2947 0.5282 0.1058 0.116 Uiso 1 1 calc R U . . .
C40 C 0.3946(2) 0.6538(7) 0.1099(2) 0.093(2) Uani 1 1 d . . . . .
H40A H 0.3735 0.6664 0.0793 0.140 Uiso 1 1 calc R U . . .
H40B H 0.4085 0.5700 0.1131 0.140 Uiso 1 1 calc R U . . .
H40C H 0.4212 0.7149 0.1172 0.140 Uiso 1 1 calc R U . . .
C41 C 0.38590(19) 0.9891(6) 0.1111(2) 0.0852(19) Uani 1 1 d . . . . .
H41A H 0.4131 0.9826 0.1389 0.128 Uiso 1 1 calc R U . . .
H41B H 0.3839 1.0743 0.0998 0.128 Uiso 1 1 calc R U . . .
H41C H 0.3914 0.9320 0.0891 0.128 Uiso 1 1 calc R U . . .
C42 C 0.3175(3) 1.0855(5) 0.1581(2) 0.0874(17) Uani 1 1 d . . . . .
H42A H 0.2873 1.0732 0.1655 0.131 Uiso 1 1 calc R U . . .
H42B H 0.3154 1.1633 0.1416 0.131 Uiso 1 1 calc R U . . .
H42C H 0.3454 1.0892 0.1855 0.131 Uiso 1 1 calc R U . . .
C43 C 0.2742(2) 0.9685(7) 0.06677(19) 0.101(2) Uani 1 1 d . . . . .
H43A H 0.2430 0.9475 0.0712 0.151 Uiso 1 1 calc R U . . .
H43B H 0.2796 0.9139 0.0441 0.151 Uiso 1 1 calc R U . . .
H43C H 0.2733 1.0550 0.0570 0.151 Uiso 1 1 calc R U . . .
C44 C 0.39979(13) 1.1090(4) 0.39167(11) 0.0367(8) Uani 1 1 d . . . . .
C45 C 0.46848(14) 1.1185(4) 0.45481(13) 0.0442(9) Uani 1 1 d . . . . .
H45 H 0.4882 1.1290 0.4848 0.053 Uiso 1 1 calc R U . . .
C46 C 0.48495(13) 1.0965(4) 0.41954(13) 0.0460(9) Uani 1 1 d . . . . .
H46 H 0.5182 1.0881 0.4208 0.055 Uiso 1 1 calc R U . . .
C47 C 0.44862(13) 1.0601(4) 0.33673(12) 0.0417(8) Uani 1 1 d . . . . .
C48 C 0.43868(14) 1.1547(4) 0.30357(13) 0.0460(9) Uani 1 1 d . . . . .
C49 C 0.44635(17) 1.1230(6) 0.26276(15) 0.0640(13) Uani 1 1 d . . . . .
H49 H 0.4401 1.1830 0.2397 0.077 Uiso 1 1 calc R U . . .
C50 C 0.46305(18) 1.0045(6) 0.25601(17) 0.0742(16) Uani 1 1 d . . . . .
H50 H 0.4676 0.9854 0.2284 0.089 Uiso 1 1 calc R U . . .
C51 C 0.47304(17) 0.9143(5) 0.28916(17) 0.0664(13) Uani 1 1 d . . . . .
H51 H 0.4851 0.8356 0.2841 0.080 Uiso 1 1 calc R U . . .
C52 C 0.46531(15) 0.9392(5) 0.33071(15) 0.0520(10) Uani 1 1 d . . . . .
C53 C 0.47311(19) 0.8347(5) 0.36543(18) 0.0665(13) Uani 1 1 d . . . . .
H53 H 0.4747 0.8747 0.3943 0.080 Uiso 1 1 calc R U . . .
C54 C 0.4285(3) 0.7485(7) 0.3527(3) 0.097(2) Uani 1 1 d . . . . .
H54A H 0.4262 0.7059 0.3248 0.146 Uiso 1 1 calc R U . . .
H54B H 0.3988 0.7975 0.3489 0.146 Uiso 1 1 calc R U . . .
H54C H 0.4320 0.6871 0.3763 0.146 Uiso 1 1 calc R U . . .
C55 C 0.5216(3) 0.7622(8) 0.3733(3) 0.142(4) Uani 1 1 d . . . . .
H55A H 0.5280 0.7112 0.4001 0.214 Uiso 1 1 calc R U . . .
H55B H 0.5486 0.8210 0.3770 0.214 Uiso 1 1 calc R U . . .
H55C H 0.5189 0.7086 0.3476 0.214 Uiso 1 1 calc R U . . .
C56 C 0.4665(2) 1.3676(6) 0.3369(3) 0.103(2) Uani 1 1 d . . . . .
H56A H 0.4856 1.3266 0.3645 0.154 Uiso 1 1 calc R U . . .
H56B H 0.4547 1.4478 0.3438 0.154 Uiso 1 1 calc R U . . .
H56C H 0.4873 1.3807 0.3181 0.154 Uiso 1 1 calc R U . . .
C57 C 0.42166(17) 1.2836(5) 0.31155(16) 0.0591(12) Uani 1 1 d . . . . .
H57 H 0.3991 1.2764 0.3297 0.071 Uiso 1 1 calc R U . A 1
C58 C 0.398(3) 1.367(6) 0.2707(17) 0.104(12) Uani 0.52(12) 1 d . . P B 1
H58A H 0.3890 1.4470 0.2807 0.156 Uiso 0.52(12) 1 calc R U P B 1
H58B H 0.3681 1.3262 0.2515 0.156 Uiso 0.52(12) 1 calc R U P B 1
H58C H 0.4208 1.3797 0.2542 0.156 Uiso 0.52(12) 1 calc R U P B 1
C58A C 0.3823(14) 1.334(4) 0.2653(10) 0.066(7) Uani 0.48(12) 1 d . . P B 2
H58D H 0.3710 1.4172 0.2701 0.099 Uiso 0.48(12) 1 calc R U P B 2
H58E H 0.3542 1.2776 0.2560 0.099 Uiso 0.48(12) 1 calc R U P B 2
H58F H 0.3980 1.3381 0.2421 0.099 Uiso 0.48(12) 1 calc R U P B 2
C59 C 0.38441(13) 1.1512(4) 0.46453(11) 0.0405(8) Uani 1 1 d . . . . .
C60 C 0.35360(14) 1.0537(4) 0.47204(12) 0.0426(8) Uani 1 1 d . . . . .
C61 C 0.32276(16) 1.0852(5) 0.49737(14) 0.0522(10) Uani 1 1 d . . . . .
H61 H 0.3019 1.0235 0.5029 0.063 Uiso 1 1 calc R U . . .
C62 C 0.32201(19) 1.2065(5) 0.51473(16) 0.0608(12) Uani 1 1 d . . . . .
H62 H 0.3015 1.2250 0.5322 0.073 Uiso 1 1 calc R U . . .
C63 C 0.35216(17) 1.2992(5) 0.50572(15) 0.0558(11) Uani 1 1 d . . . . .
H63 H 0.3511 1.3807 0.5168 0.067 Uiso 1 1 calc R U . . .
C64 C 0.38383(15) 1.2747(4) 0.48083(13) 0.0459(9) Uani 1 1 d . . . . .
C65 C 0.41479(16) 1.3801(4) 0.46934(15) 0.0533(10) Uani 1 1 d . . . . .
H65 H 0.4447 1.3411 0.4654 0.064 Uiso 1 1 calc R U . . .
C66 C 0.4321(3) 1.4811(6) 0.5059(2) 0.0897(19) Uani 1 1 d . . . . .
H66A H 0.4038 1.5282 0.5079 0.135 Uiso 1 1 calc R U . . .
H66B H 0.4550 1.5374 0.4983 0.135 Uiso 1 1 calc R U . . .
H66C H 0.4486 1.4414 0.5345 0.135 Uiso 1 1 calc R U . . .
C67 C 0.3863(2) 1.4433(6) 0.42512(17) 0.0747(15) Uani 1 1 d . . . . .
H67A H 0.3749 1.3802 0.4019 0.112 Uiso 1 1 calc R U . . .
H67B H 0.4079 1.5018 0.4167 0.112 Uiso 1 1 calc R U . . .
H67C H 0.3582 1.4880 0.4287 0.112 Uiso 1 1 calc R U . . .
C68 C 0.35453(15) 0.9206(4) 0.45327(14) 0.0495(9) Uani 1 1 d . . . . .
H68 H 0.3534 0.9297 0.4216 0.059 Uiso 1 1 calc R U . . .
C69 C 0.30990(18) 0.8405(5) 0.45340(17) 0.0640(12) Uani 1 1 d . . . . .
H69A H 0.3100 0.7631 0.4372 0.096 Uiso 1 1 calc R U . . .
H69B H 0.2797 0.8864 0.4390 0.096 Uiso 1 1 calc R U . . .
H69C H 0.3119 0.8214 0.4841 0.096 Uiso 1 1 calc R U . . .
C70 C 0.40225(17) 0.8513(5) 0.47782(17) 0.0651(12) Uani 1 1 d . . . . .
H70A H 0.4036 0.8360 0.5086 0.098 Uiso 1 1 calc R U . . .
H70B H 0.4304 0.9020 0.4775 0.098 Uiso 1 1 calc R U . . .
H70C H 0.4031 0.7720 0.4630 0.098 Uiso 1 1 calc R U . . .
C71 C 0.32914(13) 1.0930(4) 0.32364(11) 0.0379(8) Uani 1 1 d . . . . .
C72 C 0.25908(13) 1.1449(4) 0.26203(12) 0.0417(8) Uani 1 1 d . . . . .
C73 C 0.24148(16) 1.2476(4) 0.23225(13) 0.0532(10) Uani 1 1 d . . . . .
H73 H 0.2535 1.3285 0.2415 0.064 Uiso 1 1 calc R U . . .
C74 C 0.20657(17) 1.2312(5) 0.18935(15) 0.0624(12) Uani 1 1 d . . . . .
H74 H 0.1957 1.3006 0.1703 0.075 Uiso 1 1 calc R U . . .
C76 C 0.10166(19) 0.1297(6) 0.37950(19) 0.0725(15) Uani 1 1 d . . . . .
H76A H 0.1192 0.1145 0.4110 0.109 Uiso 1 1 calc R U . . .
H76B H 0.0839 0.0545 0.3661 0.109 Uiso 1 1 calc R U . . .
H76C H 0.0784 0.1979 0.3767 0.109 Uiso 1 1 calc R U . . .
C77 C 0.1109(3) 0.1651(7) 0.28724(19) 0.108(3) Uani 1 1 d . . . . .
H77A H 0.1322 0.1871 0.2697 0.163 Uiso 1 1 calc R U . . .
H77B H 0.0835 0.2235 0.2807 0.163 Uiso 1 1 calc R U . . .
H77C H 0.0984 0.0807 0.2797 0.163 Uiso 1 1 calc R U . . .
C78 C 0.13210(19) 0.5569(5) 0.37255(17) 0.0704(14) Uani 1 1 d . . . . .
H78A H 0.1398 0.5897 0.3467 0.106 Uiso 1 1 calc R U . . .
H78B H 0.1354 0.6232 0.3945 0.106 Uiso 1 1 calc R U . . .
H78C H 0.0984 0.5256 0.3631 0.106 Uiso 1 1 calc R U . . .
C79 C 0.1594(2) 0.3698(6) 0.44999(16) 0.0797(16) Uani 1 1 d . . . . .
H79A H 0.1245 0.3496 0.4412 0.119 Uiso 1 1 calc R U . . .
H79B H 0.1667 0.4358 0.4724 0.119 Uiso 1 1 calc R U . . .
H79C H 0.1786 0.2958 0.4625 0.119 Uiso 1 1 calc R U . . .
C80 C 0.23843(19) 0.5046(5) 0.42458(19) 0.0619(12) Uani 1 1 d . . . . .
C75 C 0.1902(4) 0.0323(8) 0.3588(5) 0.115(4) Uani 1 1 d . . . . .
H80B H 0.233(2) 0.589(6) 0.4384(19) 0.094(19) Uiso 1 1 d . . . . .
H80A H 0.2648(19) 0.453(5) 0.4459(17) 0.073(15) Uiso 1 1 d . . . . .
H80C H 0.252(2) 0.523(6) 0.402(2) 0.10(2) Uiso 1 1 d . . . . .
H75A H 0.207(2) 0.038(6) 0.391(2) 0.09(3) Uiso 1 1 d . . . . .
H75C H 0.173(3) -0.034(7) 0.351(2) 0.12(3) Uiso 1 1 d . . . . .
H75B H 0.214(3) 0.042(7) 0.346(2) 0.11(3) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
O O 0.0492 0.0322 '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'
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
N4 K1 N1 49.08(8) . .
N4 K1 N5 103.21(9) . .
N1 K1 N5 152.05(9) . .
N4 K1 C28 23.86(8) . .
N1 K1 C28 25.67(8) . .
N5 K1 C28 126.38(9) . .
N4 K1 C16 101.10(9) . .
N1 K1 C16 52.14(8) . .
N5 K1 C16 154.35(9) . .
C28 K1 C16 77.31(8) . .
N4 K1 C21 104.69(10) . .
N1 K1 C21 61.30(9) . .
N5 K1 C21 137.71(10) . .
C28 K1 C21 82.12(9) . .
C16 K1 C21 23.52(9) . .
N4 K1 Si2 99.16(7) . .
N1 K1 Si2 137.83(7) . .
N5 K1 Si2 26.91(8) . .
C28 K1 Si2 116.88(7) . .
C16 K1 Si2 139.41(7) . .
C21 K1 Si2 116.64(7) . .
N4 K1 Si1 119.53(7) . .
N1 K1 Si1 161.34(8) . .
N5 K1 Si1 26.43(7) . .
C28 K1 Si1 142.91(7) . .
C16 K1 Si1 137.12(7) . .
C21 K1 Si1 134.80(7) . .
Si2 K1 Si1 50.55(3) . .
N4 K1 K2 65.83(7) . .
N1 K1 K2 113.71(6) . .
N5 K1 K2 41.23(7) . .
C28 K1 K2 89.61(6) . .
C16 K1 K2 164.08(7) . .
C21 K1 K2 163.54(8) . .
Si2 K1 K2 55.07(3) . .
Si1 K1 K2 53.89(3) . .
O2 K2 N5 161.11(12) . .
O2 K2 C37 61.41(10) . .
N5 K2 C37 115.36(10) . .
O2 K2 C34 102.88(11) . .
N5 K2 C34 95.56(11) . .
C37 K2 C34 89.37(12) . .
O2 K2 Si1 134.28(9) . .
N5 K2 Si1 26.98(7) . .
C37 K2 Si1 102.48(8) . .
C34 K2 Si1 120.35(8) . .
O2 K2 Si2 161.75(8) . .
N5 K2 Si2 26.02(7) . .
C37 K2 Si2 136.75(8) . .
C34 K2 Si2 81.75(9) . .
Si1 K2 Si2 50.18(3) . .
O2 K2 K1 144.83(7) . .
N5 K2 K1 40.62(6) . .
C37 K2 K1 83.81(8) . .
C34 K2 K1 69.59(7) . .
Si1 K2 K1 54.46(3) . .
Si2 K2 K1 53.38(3) . .
O1 K3 N6 170.28(11) . .
O1 K3 C30 62.56(9) . .
N6 K3 C30 115.45(10) . .
O1 K3 C73 82.51(10) . 1_545
N6 K3 C73 107.15(10) . 1_545
C30 K3 C73 100.45(12) . 1_545
O1 K3 C29 51.53(8) . .
N6 K3 C29 130.45(9) . .
C30 K3 C29 23.61(10) . .
C73 K3 C29 78.23(11) 1_545 .
O1 K3 Si3 153.09(8) . .
N6 K3 Si3 27.06(7) . .
C30 K3 Si3 142.43(8) . .
C73 K3 Si3 97.69(9) 1_545 .
C29 K3 Si3 155.04(7) . .
O1 K3 Si4 147.93(8) . .
N6 K3 Si4 24.40(7) . .
C30 K3 Si4 94.28(8) . .
C73 K3 Si4 125.66(8) 1_545 .
C29 K3 Si4 113.91(7) . .
Si3 K3 Si4 48.84(3) . .
O1 K3 K4 147.69(8) . 1_545
N6 K3 K4 40.65(6) . 1_545
C30 K3 K4 100.84(8) . 1_545
C73 K3 K4 73.18(7) 1_545 1_545
C29 K3 K4 101.80(7) . 1_545
Si3 K3 K4 54.00(3) . 1_545
Si4 K3 K4 52.68(2) . 1_545
N7 K4 N6 152.16(10) . 1_565
N7 K4 N10 49.28(8) . .
N6 K4 N10 106.02(9) 1_565 .
N7 K4 C71 26.06(9) . .
N6 K4 C71 126.96(9) 1_565 .
N10 K4 C71 24.26(9) . .
N7 K4 C75 100.71(16) . 1_565
N6 K4 C75 58.50(15) 1_565 1_565
N10 K4 C75 82.6(2) . 1_565
C71 K4 C75 86.60(19) . 1_565
N7 K4 C80 147.91(12) . 1_565
N6 K4 C80 58.04(11) 1_565 1_565
N10 K4 C80 139.27(13) . 1_565
C71 K4 C80 156.82(14) . 1_565
C75 K4 C80 110.79(17) 1_565 1_565
N7 K4 C59 52.92(9) . .
N6 K4 C59 148.32(9) 1_565 .
N10 K4 C59 102.20(9) . .
C71 K4 C59 78.56(9) . .
C75 K4 C59 112.3(2) 1_565 .
C80 K4 C59 107.01(12) 1_565 .
N7 K4 Si4 177.58(8) . 1_565
N6 K4 Si4 27.13(7) 1_565 1_565
N10 K4 Si4 128.82(7) . 1_565
C71 K4 Si4 152.36(7) . 1_565
C75 K4 Si4 80.11(14) 1_565 1_565
C80 K4 Si4 31.82(9) 1_565 1_565
C59 K4 Si4 128.93(7) . 1_565
N7 K4 C64 70.25(9) . .
N6 K4 C64 136.52(10) 1_565 .
N10 K4 C64 117.27(9) . .
C71 K4 C64 96.18(9) . .
C75 K4 C64 128.7(2) 1_565 .
C80 K4 C64 84.92(12) 1_565 .
C59 K4 C64 23.14(10) . .
Si4 K4 C64 111.06(7) 1_565 .
N7 K4 Si3 129.31(8) . 1_565
N6 K4 Si3 26.99(7) 1_565 1_565
N10 K4 Si3 94.64(7) . 1_565
C71 K4 Si3 108.80(7) . 1_565
C75 K4 Si3 31.56(13) 1_565 1_565
C80 K4 Si3 82.73(9) 1_565 1_565
C59 K4 Si3 137.30(8) . 1_565
Si4 K4 Si3 50.92(3) 1_565 1_565
C64 K4 Si3 142.34(8) . 1_565
N7 K4 K3 119.85(7) . 1_565
N6 K4 K3 42.77(7) 1_565 1_565
N10 K4 K3 71.40(7) . 1_565
C71 K4 K3 95.64(7) . 1_565
C75 K4 K3 77.9(2) 1_565 1_565
C80 K4 K3 74.21(10) 1_565 1_565
C59 K4 K3 167.65(7) . 1_565
Si4 K4 K3 58.01(3) 1_565 1_565
C64 K4 K3 151.37(8) . 1_565
Si3 K4 K3 54.84(3) 1_565 1_565
N5 Si1 C41 116.5(2) . .
N5 Si1 C43 113.2(2) . .
C41 Si1 C43 107.7(3) . .
N5 Si1 C42 111.9(2) . .
C41 Si1 C42 102.6(3) . .
C43 Si1 C42 103.6(3) . .
N5 Si1 K2 49.52(11) . .
C41 Si1 K2 117.72(18) . .
C43 Si1 K2 134.4(2) . .
C42 Si1 K2 63.50(18) . .
N5 Si1 K1 47.49(11) . .
C41 Si1 K1 152.3(2) . .
C43 Si1 K1 70.17(19) . .
C42 Si1 K1 104.7(2) . .
K2 Si1 K1 71.65(3) . .
N5 Si2 C40 117.6(3) . .
N5 Si2 C38 112.6(2) . .
C40 Si2 C38 103.9(3) . .
N5 Si2 C39 112.5(2) . .
C40 Si2 C39 103.0(3) . .
C38 Si2 C39 106.0(3) . .
N5 Si2 K1 48.89(11) . .
C40 Si2 K1 126.1(2) . .
C38 Si2 K1 130.0(2) . .
C39 Si2 K1 63.70(19) . .
N5 Si2 K2 47.67(11) . .
C40 Si2 K2 145.7(2) . .
C38 Si2 K2 67.8(2) . .
C39 Si2 K2 111.23(18) . .
K1 Si2 K2 71.55(3) . .
N6 Si3 C75 113.5(4) . .
N6 Si3 C76 118.5(2) . .
C75 Si3 C76 103.7(3) . .
N6 Si3 C77 110.9(2) . .
C75 Si3 C77 103.9(5) . .
C76 Si3 C77 104.9(3) . .
N6 Si3 K4 47.73(11) . 1_545
C75 Si3 K4 65.9(3) . 1_545
C76 Si3 K4 135.19(18) . 1_545
C77 Si3 K4 119.9(2) . 1_545
N6 Si3 K3 50.62(10) . .
C75 Si3 K3 115.9(3) . .
C76 Si3 K3 139.9(2) . .
C77 Si3 K3 61.2(2) . .
K4 Si3 K3 71.15(4) 1_545 .
N6 Si4 C78 114.07(19) . .
N6 Si4 C80 112.8(2) . .
C78 Si4 C80 105.0(3) . .
N6 Si4 C79 114.6(2) . .
C78 Si4 C79 106.6(3) . .
C80 Si4 C79 102.7(3) . .
N6 Si4 K4 48.30(10) . 1_545
C78 Si4 K4 141.68(19) . 1_545
C80 Si4 K4 66.87(17) . 1_545
C79 Si4 K4 111.7(2) . 1_545
N6 Si4 K3 44.83(11) . .
C78 Si4 K3 76.54(17) . .
C80 Si4 K3 101.77(18) . .
C79 Si4 K3 153.43(18) . .
K4 Si4 K3 69.32(3) 1_545 .
C1 N1 C28 124.6(3) . .
C1 N1 K1 137.5(2) . .
C28 N1 K1 97.72(19) . .
C1 N2 C2 110.1(3) . .
C1 N2 C4 128.1(3) . .
C2 N2 C4 121.7(3) . .
C3 N3 C1 110.9(3) . .
C3 N3 C16 126.3(3) . .
C1 N3 C16 122.5(3) . .
C28 N4 C29 117.6(3) . .
C28 N4 K1 100.4(2) . .
C29 N4 K1 140.7(2) . .
Si2 N5 Si1 133.4(2) . .
Si2 N5 K1 104.20(16) . .
Si1 N5 K1 106.09(15) . .
Si2 N5 K2 106.31(14) . .
Si1 N5 K2 103.50(16) . .
K1 N5 K2 98.16(10) . .
Si4 N6 Si3 131.85(19) . .
Si4 N6 K4 104.56(13) . 1_545
Si3 N6 K4 105.28(15) . 1_545
Si4 N6 K3 110.77(16) . .
Si3 N6 K3 102.32(13) . .
K4 N6 K3 96.58(10) 1_545 .
C44 N7 C71 126.0(3) . .
C44 N7 K4 135.6(2) . .
C71 N7 K4 97.5(2) . .
C44 N8 C45 110.4(3) . .
C44 N8 C59 123.3(3) . .
C45 N8 C59 126.0(3) . .
C44 N9 C46 109.4(3) . .
C44 N9 C47 129.5(3) . .
C46 N9 C47 121.1(3) . .
C71 N10 C72 119.3(3) . .
C71 N10 K4 98.0(2) . .
C72 N10 K4 134.3(2) . .
C28 O1 K3 139.8(2) . .
C71 O2 K2 145.7(2) . .
N1 C1 N2 137.4(3) . .
N1 C1 N3 119.1(3) . .
N2 C1 N3 103.4(3) . .
C3 C2 N2 107.6(3) . .
C3 C2 H2 126.2 . .
N2 C2 H2 126.2 . .
C2 C3 N3 107.9(3) . .
C2 C3 H3 126.1 . .
N3 C3 H3 126.1 . .
C5 C4 C9 123.8(3) . .
C5 C4 N2 118.7(3) . .
C9 C4 N2 117.6(3) . .
C4 C5 C6 117.0(4) . .
C4 C5 C13 121.5(3) . .
C6 C5 C13 121.5(4) . .
C7 C6 C5 121.0(4) . .
C7 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
C8 C7 C6 120.8(4) . .
C8 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
C7 C8 C9 120.5(4) . .
C7 C8 H8 119.8 . .
C9 C8 H8 119.8 . .
C4 C9 C8 116.9(4) . .
C4 C9 C10 122.6(3) . .
C8 C9 C10 120.5(4) . .
C11 C10 C12 111.2(5) . .
C11 C10 C9 113.5(4) . .
C12 C10 C9 110.6(3) . .
C11 C10 H10 107.1 . .
C12 C10 H10 107.1 . .
C9 C10 H10 107.1 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C5 C13 C14 114.4(4) . .
C5 C13 C15 112.2(4) . .
C14 C13 C15 108.4(4) . .
C5 C13 H13 107.2 . .
C14 C13 H13 107.2 . .
C15 C13 H13 107.2 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 C21 122.8(3) . .
C17 C16 N3 118.8(3) . .
C21 C16 N3 118.4(3) . .
C17 C16 K1 84.8(2) . .
C21 C16 K1 80.3(2) . .
N3 C16 K1 105.60(19) . .
C16 C17 C18 118.0(4) . .
C16 C17 C22 122.0(3) . .
C18 C17 C22 119.9(4) . .
C19 C18 C17 120.7(4) . .
C19 C18 H18 119.6 . .
C17 C18 H18 119.6 . .
C18 C19 C20 120.2(4) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
C21 C20 C19 120.9(4) . .
C21 C20 H20 119.5 . .
C19 C20 H20 119.5 . .
C20 C21 C16 117.3(4) . .
C20 C21 C25 121.4(4) . .
C16 C21 C25 121.3(3) . .
C20 C21 K1 85.5(3) . .
C16 C21 K1 76.2(2) . .
C25 C21 K1 108.5(2) . .
C24 C22 C17 110.7(4) . .
C24 C22 C23 111.6(5) . .
C17 C22 C23 112.7(4) . .
C24 C22 H22 107.2 . .
C17 C22 H22 107.2 . .
C23 C22 H22 107.2 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C27 C25 C21 114.5(4) . .
C27 C25 C26 110.4(4) . .
C21 C25 C26 109.5(3) . .
C27 C25 H25 107.3 . .
C21 C25 H25 107.3 . .
C26 C25 H25 107.3 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O1 C28 N4 127.2(3) . .
O1 C28 N1 121.7(3) . .
N4 C28 N1 110.9(3) . .
O1 C28 K1 165.0(3) . .
N4 C28 K1 55.77(18) . .
N1 C28 K1 56.61(16) . .
C34 C29 C30 117.2(3) . .
C34 C29 N4 121.0(4) . .
C30 C29 N4 121.6(4) . .
C34 C29 K3 100.5(3) . .
C30 C29 K3 70.5(2) . .
N4 C29 K3 102.6(2) . .
C31 C30 C29 121.3(4) . .
C31 C30 K3 95.6(3) . .
C29 C30 K3 85.9(3) . .
C31 C30 H30 119.4 . .
C29 C30 H30 119.4 . .
K3 C30 H30 88.5 . .
C32 C31 C30 119.9(4) . .
C32 C31 H31 120.1 . .
C30 C31 H31 120.1 . .
C33 C32 C31 119.7(4) . .
C33 C32 H32 120.2 . .
C31 C32 H32 120.2 . .
C32 C33 C34 119.9(5) . .
C32 C33 H33 120.1 . .
C34 C33 H33 120.1 . .
C29 C34 C33 121.9(4) . .
C29 C34 K2 92.2(3) . .
C33 C34 K2 95.7(4) . .
C29 C34 H34 119.0 . .
C33 C34 H34 119.0 . .
K2 C34 H34 81.9 . .
C36 C35 C74 119.8(4) . .
C36 C35 H35 120.1 . .
C74 C35 H35 120.1 . .
C35 C36 C37 120.6(5) . .
C35 C36 H36 119.7 . .
C37 C36 H36 119.7 . .
C72 C37 C36 121.3(4) . .
C72 C37 K2 103.1(2) . .
C36 C37 K2 100.3(3) . .
C72 C37 H37 119.3 . .
C36 C37 H37 119.3 . .
K2 C37 H37 65.5 . .
Si2 C38 H38A 109.5 . .
Si2 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
Si2 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
Si2 C39 H39A 109.5 . .
Si2 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
Si2 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
Si2 C40 H40A 109.5 . .
Si2 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
Si2 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
Si1 C41 H41A 109.5 . .
Si1 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
Si1 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
Si1 C42 H42A 109.5 . .
Si1 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
Si1 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
Si1 C43 H43A 109.5 . .
Si1 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
Si1 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
N7 C44 N8 119.6(3) . .
N7 C44 N9 135.9(3) . .
N8 C44 N9 104.4(3) . .
C46 C45 N8 107.8(3) . .
C46 C45 H45 126.1 . .
N8 C45 H45 126.1 . .
C45 C46 N9 107.9(3) . .
C45 C46 H46 126.1 . .
N9 C46 H46 126.1 . .
C52 C47 C48 123.5(4) . .
C52 C47 N9 117.3(4) . .
C48 C47 N9 119.2(4) . .
C49 C48 C47 116.6(4) . .
C49 C48 C57 121.4(4) . .
C47 C48 C57 122.0(4) . .
C50 C49 C48 121.1(5) . .
C50 C49 H49 119.5 . .
C48 C49 H49 119.5 . .
C51 C50 C49 121.2(4) . .
C51 C50 H50 119.4 . .
C49 C50 H50 119.4 . .
C50 C51 C52 120.7(5) . .
C50 C51 H51 119.7 . .
C52 C51 H51 119.7 . .
C47 C52 C51 117.0(4) . .
C47 C52 C53 123.5(4) . .
C51 C52 C53 119.5(4) . .
C54 C53 C52 109.6(4) . .
C54 C53 C55 112.0(6) . .
C52 C53 C55 113.7(5) . .
C54 C53 H53 107.1 . .
C52 C53 H53 107.1 . .
C55 C53 H53 107.1 . .
C53 C54 H54A 109.5 . .
C53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C53 C55 H55A 109.5 . .
C53 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C53 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C57 C56 H56A 109.5 . .
C57 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C57 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C48 C57 C58 118(2) . .
C48 C57 C56 110.7(4) . .
C58 C57 C56 100(4) . .
C48 C57 C58A 108.9(14) . .
C56 C57 C58A 119.3(18) . .
C48 C57 H57 109.2 . .
C58 C57 H57 109.2 . .
C56 C57 H57 109.2 . .
C57 C58 H58A 109.5 . .
C57 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C57 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
C57 C58A H58D 109.5 . .
C57 C58A H58E 109.5 . .
H58D C58A H58E 109.5 . .
C57 C58A H58F 109.5 . .
H58D C58A H58F 109.5 . .
H58E C58A H58F 109.5 . .
C64 C59 C60 122.7(4) . .
C64 C59 N8 118.8(3) . .
C60 C59 N8 118.5(4) . .
C64 C59 K4 82.5(2) . .
C60 C59 K4 84.0(2) . .
N8 C59 K4 103.05(19) . .
C61 C60 C59 116.6(4) . .
C61 C60 C68 121.9(4) . .
C59 C60 C68 121.4(3) . .
C60 C61 C62 122.0(4) . .
C60 C61 H61 119.0 . .
C62 C61 H61 119.0 . .
C63 C62 C61 119.1(4) . .
C63 C62 H62 120.4 . .
C61 C62 H62 120.4 . .
C64 C63 C62 122.1(4) . .
C64 C63 H63 119.0 . .
C62 C63 H63 119.0 . .
C63 C64 C59 117.5(4) . .
C63 C64 C65 121.0(4) . .
C59 C64 C65 121.4(4) . .
C63 C64 K4 87.7(3) . .
C59 C64 K4 74.4(2) . .
C65 C64 K4 104.5(2) . .
C67 C65 C66 108.9(5) . .
C67 C65 C64 110.9(4) . .
C66 C65 C64 114.1(4) . .
C67 C65 H65 107.6 . .
C66 C65 H65 107.6 . .
C64 C65 H65 107.6 . .
C65 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C65 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C65 C67 H67A 109.5 . .
C65 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C65 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C70 C68 C69 109.7(4) . .
C70 C68 C60 111.9(4) . .
C69 C68 C60 113.4(4) . .
C70 C68 H68 107.2 . .
C69 C68 H68 107.2 . .
C60 C68 H68 107.2 . .
C68 C69 H69A 109.5 . .
C68 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C68 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C68 C70 H70A 109.5 . .
C68 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C68 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
O2 C71 N10 129.3(3) . .
O2 C71 N7 119.8(3) . .
N10 C71 N7 110.9(3) . .
O2 C71 K4 160.5(3) . .
N10 C71 K4 57.76(18) . .
N7 C71 K4 56.47(17) . .
N10 C72 C37 124.5(4) . .
N10 C72 C73 118.7(4) . .
C37 C72 C73 116.5(3) . .
C74 C73 C72 121.9(4) . .
C74 C73 K3 96.1(3) . 1_565
C72 C73 K3 106.1(3) . 1_565
C74 C73 H73 119.1 . .
C72 C73 H73 119.1 . .
K3 C73 H73 66.8 1_565 .
C35 C74 C73 119.9(5) . .
C35 C74 H74 120.1 . .
C73 C74 H74 120.1 . .
Si3 C76 H76A 109.5 . .
Si3 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
Si3 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
Si3 C77 H77A 109.5 . .
Si3 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
Si3 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
Si4 C78 H78A 109.5 . .
Si4 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
Si4 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
Si4 C79 H79A 109.5 . .
Si4 C79 H79B 109.5 . .
H79A C79 H79B 109.5 . .
Si4 C79 H79C 109.5 . .
H79A C79 H79C 109.5 . .
H79B C79 H79C 109.5 . .
Si4 C80 K4 81.31(18) . 1_545
Si4 C80 H80B 109(3) . .
K4 C80 H80B 170(3) 1_545 .
Si4 C80 H80A 116(3) . .
K4 C80 H80A 62(3) 1_545 .
H80B C80 H80A 113(4) . .
Si4 C80 H80C 109(4) . .
K4 C80 H80C 67(4) 1_545 .
H80B C80 H80C 107(5) . .
H80A C80 H80C 103(5) . .
Si3 C75 K4 82.5(3) . 1_545
Si3 C75 H75A 101(4) . .
K4 C75 H75A 68(4) 1_545 .
Si3 C75 H75C 109(5) . .
K4 C75 H75C 167(5) 1_545 .
H75A C75 H75C 114(7) . .
Si3 C75 H75B 112(5) . .
K4 C75 H75B 54(5) 1_545 .
H75A C75 H75B 105(6) . .
H75C C75 H75B 115(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 N4 2.726(3) .
K1 N1 2.733(3) .
K1 N5 2.769(3) .
K1 C28 3.243(3) .
K1 C16 3.440(3) .
K1 C21 3.492(4) .
K1 Si2 3.5623(14) .
K1 Si1 3.6092(15) .
K1 K2 4.2100(14) .
K2 O2 2.508(3) .
K2 N5 2.803(3) .
K2 C37 3.206(4) .
K2 C34 3.356(5) .
K2 Si1 3.5832(15) .
K2 Si2 3.6385(15) .
K3 O1 2.527(3) .
K3 N6 2.841(3) .
K3 C30 3.291(5) .
K3 C73 3.308(5) 1_545
K3 C29 3.482(4) .
K3 Si3 3.5906(16) .
K3 Si4 3.7678(14) .
K3 K4 4.1563(15) 1_545
K4 N7 2.690(3) .
K4 N6 2.726(3) 1_565
K4 N10 2.733(3) .
K4 C71 3.200(4) .
K4 C75 3.271(10) 1_565
K4 C80 3.287(6) 1_565
K4 C59 3.433(4) .
K4 Si4 3.5329(14) 1_565
K4 C64 3.534(4) .
K4 Si3 3.5533(15) 1_565
K4 K3 4.1564(15) 1_565
Si1 N5 1.672(4) .
Si1 C41 1.862(5) .
Si1 C43 1.880(5) .
Si1 C42 1.912(6) .
Si2 N5 1.663(4) .
Si2 C40 1.880(5) .
Si2 C38 1.893(5) .
Si2 C39 1.904(5) .
Si3 N6 1.672(3) .
Si3 C75 1.875(7) .
Si3 C76 1.880(5) .
Si3 C77 1.884(6) .
Si3 K4 3.5532(15) 1_545
Si4 N6 1.665(3) .
Si4 C78 1.866(5) .
Si4 C80 1.884(5) .
Si4 C79 1.900(5) .
Si4 K4 3.5328(14) 1_545
N1 C1 1.289(4) .
N1 C28 1.418(4) .
N2 C1 1.388(4) .
N2 C2 1.405(4) .
N2 C4 1.447(4) .
N3 C3 1.383(4) .
N3 C1 1.392(4) .
N3 C16 1.427(4) .
N4 C28 1.334(5) .
N4 C29 1.400(4) .
N6 K4 2.725(3) 1_545
N7 C44 1.285(4) .
N7 C71 1.418(4) .
N8 C44 1.389(4) .
N8 C45 1.390(5) .
N8 C59 1.426(5) .
N9 C44 1.393(4) .
N9 C46 1.407(5) .
N9 C47 1.442(5) .
N10 C71 1.328(5) .
N10 C72 1.384(4) .
O1 C28 1.247(4) .
O2 C71 1.254(5) .
C2 C3 1.333(5) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C4 C5 1.387(5) .
C4 C9 1.394(5) .
C5 C6 1.391(5) .
C5 C13 1.516(6) .
C6 C7 1.379(7) .
C6 H6 0.9300 .
C7 C8 1.378(7) .
C7 H7 0.9300 .
C8 C9 1.402(5) .
C8 H8 0.9300 .
C9 C10 1.524(6) .
C10 C11 1.507(6) .
C10 C12 1.509(7) .
C10 H10 0.9800 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.531(6) .
C13 C15 1.547(7) .
C13 H13 0.9800 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C17 1.391(6) .
C16 C21 1.414(5) .
C17 C18 1.392(6) .
C17 C22 1.525(6) .
C18 C19 1.386(7) .
C18 H18 0.9300 .
C19 C20 1.404(7) .
C19 H19 0.9300 .
C20 C21 1.385(6) .
C20 H20 0.9300 .
C21 C25 1.525(6) .
C22 C24 1.514(7) .
C22 C23 1.534(6) .
C22 H22 0.9800 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C27 1.520(6) .
C25 C26 1.537(6) .
C25 H25 0.9800 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C29 C34 1.370(6) .
C29 C30 1.399(6) .
C30 C31 1.397(5) .
C30 H30 0.9300 .
C31 C32 1.375(7) .
C31 H31 0.9300 .
C32 C33 1.367(7) .
C32 H32 0.9300 .
C33 C34 1.402(6) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 C36 1.365(7) .
C35 C74 1.381(7) .
C35 H35 0.9300 .
C36 C37 1.407(6) .
C36 H36 0.9300 .
C37 C72 1.394(6) .
C37 H37 0.9300 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 H41A 0.9600 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C45 C46 1.340(5) .
C45 H45 0.9300 .
C46 H46 0.9300 .
C47 C52 1.394(6) .
C47 C48 1.398(6) .
C48 C49 1.393(6) .
C48 C57 1.490(6) .
C49 C50 1.377(8) .
C49 H49 0.9300 .
C50 C51 1.365(8) .
C50 H50 0.9300 .
C51 C52 1.401(6) .
C51 H51 0.9300 .
C52 C53 1.510(7) .
C53 C54 1.501(8) .
C53 C55 1.519(7) .
C53 H53 0.9800 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 H55A 0.9600 .
C55 H55B 0.9600 .
C55 H55C 0.9600 .
C56 C57 1.542(8) .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 C58 1.51(4) .
C57 C58A 1.60(3) .
C57 H57 0.9800 .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C58A H58D 0.9600 .
C58A H58E 0.9600 .
C58A H58F 0.9600 .
C59 C64 1.401(6) .
C59 C60 1.414(5) .
C60 C61 1.386(6) .
C60 C68 1.525(6) .
C61 C62 1.393(7) .
C61 H61 0.9300 .
C62 C63 1.382(7) .
C62 H62 0.9300 .
C63 C64 1.379(6) .
C63 H63 0.9300 .
C64 C65 1.525(6) .
C65 C67 1.510(6) .
C65 C66 1.522(7) .
C65 H65 0.9800 .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 0.9600 .
C67 H67A 0.9600 .
C67 H67B 0.9600 .
C67 H67C 0.9600 .
C68 C70 1.510(6) .
C68 C69 1.517(6) .
C68 H68 0.9800 .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
C70 H70A 0.9600 .
C70 H70B 0.9600 .
C70 H70C 0.9600 .
C72 C73 1.409(6) .
C73 C74 1.395(6) .
C73 K3 3.308(5) 1_565
C73 H73 0.9300 .
C74 H74 0.9300 .
C76 H76A 0.9600 .
C76 H76B 0.9600 .
C76 H76C 0.9600 .
C77 H77A 0.9600 .
C77 H77B 0.9600 .
C77 H77C 0.9600 .
C78 H78A 0.9600 .
C78 H78B 0.9600 .
C78 H78C 0.9600 .
C79 H79A 0.9600 .
C79 H79B 0.9600 .
C79 H79C 0.9600 .
C80 K4 3.287(6) 1_545
C80 H80B 1.02(6) .
C80 H80A 0.99(5) .
C80 H80C 0.90(6) .
C75 K4 3.271(10) 1_545
C75 H75A 0.96(5) .
C75 H75C 0.85(7) .
C75 H75B 0.88(7) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C40 Si2 N5 Si1 -14.0(4) . .
C38 Si2 N5 Si1 106.8(3) . .
C39 Si2 N5 Si1 -133.5(3) . .
K1 Si2 N5 Si1 -129.2(3) . .
K2 Si2 N5 Si1 127.7(3) . .
C40 Si2 N5 K1 115.2(3) . .
C38 Si2 N5 K1 -124.0(2) . .
C39 Si2 N5 K1 -4.3(3) . .
K2 Si2 N5 K1 -103.09(15) . .
C40 Si2 N5 K2 -141.7(3) . .
C38 Si2 N5 K2 -20.9(3) . .
C39 Si2 N5 K2 98.8(2) . .
K1 Si2 N5 K2 103.09(15) . .
C41 Si1 N5 Si2 -23.7(4) . .
C43 Si1 N5 Si2 102.0(4) . .
C42 Si1 N5 Si2 -141.3(3) . .
K2 Si1 N5 Si2 -128.6(3) . .
K1 Si1 N5 Si2 128.6(3) . .
C41 Si1 N5 K1 -152.3(2) . .
C43 Si1 N5 K1 -26.6(3) . .
C42 Si1 N5 K1 90.1(2) . .
K2 Si1 N5 K1 102.77(15) . .
C41 Si1 N5 K2 105.0(3) . .
C43 Si1 N5 K2 -129.3(3) . .
C42 Si1 N5 K2 -12.7(3) . .
K1 Si1 N5 K2 -102.77(15) . .
C78 Si4 N6 Si3 -94.4(3) . .
C80 Si4 N6 Si3 146.0(3) . .
C79 Si4 N6 Si3 28.9(4) . .
K4 Si4 N6 Si3 126.7(3) 1_545 .
K3 Si4 N6 Si3 -130.2(3) . .
C78 Si4 N6 K4 138.8(2) . 1_545
C80 Si4 N6 K4 19.2(3) . 1_545
C79 Si4 N6 K4 -97.9(2) . 1_545
K3 Si4 N6 K4 103.01(16) . 1_545
C78 Si4 N6 K3 35.8(3) . .
C80 Si4 N6 K3 -83.8(2) . .
C79 Si4 N6 K3 159.1(2) . .
K4 Si4 N6 K3 -103.01(16) 1_545 .
C75 Si3 N6 Si4 -121.9(5) . .
C76 Si3 N6 Si4 0.2(4) . .
C77 Si3 N6 Si4 121.6(4) . .
K4 Si3 N6 Si4 -126.5(3) 1_545 .
K3 Si3 N6 Si4 133.1(3) . .
C75 Si3 N6 K4 4.6(5) . 1_545
C76 Si3 N6 K4 126.7(2) . 1_545
C77 Si3 N6 K4 -112.0(3) . 1_545
K3 Si3 N6 K4 -100.45(14) . 1_545
C75 Si3 N6 K3 105.0(5) . .
C76 Si3 N6 K3 -132.9(2) . .
C77 Si3 N6 K3 -11.5(3) . .
K4 Si3 N6 K3 100.45(14) 1_545 .
C28 N1 C1 N2 18.1(7) . .
K1 N1 C1 N2 -155.8(3) . .
C28 N1 C1 N3 -166.5(3) . .
K1 N1 C1 N3 19.6(5) . .
C2 N2 C1 N1 173.4(4) . .
C4 N2 C1 N1 -4.2(7) . .
C2 N2 C1 N3 -2.4(4) . .
C4 N2 C1 N3 179.9(3) . .
C3 N3 C1 N1 -173.6(3) . .
C16 N3 C1 N1 0.3(5) . .
C3 N3 C1 N2 3.2(4) . .
C16 N3 C1 N2 177.1(3) . .
C1 N2 C2 C3 0.9(4) . .
C4 N2 C2 C3 178.7(3) . .
N2 C2 C3 N3 1.2(4) . .
C1 N3 C3 C2 -2.8(4) . .
C16 N3 C3 C2 -176.4(4) . .
C1 N2 C4 C5 70.3(5) . .
C2 N2 C4 C5 -107.2(4) . .
C1 N2 C4 C9 -111.5(4) . .
C2 N2 C4 C9 71.0(4) . .
C9 C4 C5 C6 4.4(6) . .
N2 C4 C5 C6 -177.6(3) . .
C9 C4 C5 C13 -174.9(4) . .
N2 C4 C5 C13 3.2(5) . .
C4 C5 C6 C7 -2.4(6) . .
C13 C5 C6 C7 176.9(4) . .
C5 C6 C7 C8 -0.5(7) . .
C6 C7 C8 C9 1.7(7) . .
C5 C4 C9 C8 -3.3(5) . .
N2 C4 C9 C8 178.6(3) . .
C5 C4 C9 C10 178.9(3) . .
N2 C4 C9 C10 0.8(5) . .
C7 C8 C9 C4 0.2(6) . .
C7 C8 C9 C10 178.0(4) . .
C4 C9 C10 C11 -149.0(5) . .
C8 C9 C10 C11 33.3(6) . .
C4 C9 C10 C12 85.2(5) . .
C8 C9 C10 C12 -92.5(5) . .
C4 C5 C13 C14 -163.3(4) . .
C6 C5 C13 C14 17.5(6) . .
C4 C5 C13 C15 72.8(5) . .
C6 C5 C13 C15 -106.4(5) . .
C3 N3 C16 C17 69.2(5) . .
C1 N3 C16 C17 -103.8(4) . .
C3 N3 C16 C21 -110.9(4) . .
C1 N3 C16 C21 76.1(4) . .
C3 N3 C16 K1 161.8(3) . .
C1 N3 C16 K1 -11.1(4) . .
C21 C16 C17 C18 0.1(6) . .
N3 C16 C17 C18 180.0(4) . .
K1 C16 C17 C18 75.0(4) . .
C21 C16 C17 C22 -176.9(3) . .
N3 C16 C17 C22 3.0(5) . .
K1 C16 C17 C22 -101.9(3) . .
C16 C17 C18 C19 -0.5(7) . .
C22 C17 C18 C19 176.5(4) . .
C17 C18 C19 C20 1.0(8) . .
C18 C19 C20 C21 -1.0(7) . .
C19 C20 C21 C16 0.6(6) . .
C19 C20 C21 C25 179.7(4) . .
C19 C20 C21 K1 -71.3(4) . .
C17 C16 C21 C20 -0.1(5) . .
N3 C16 C21 C20 180.0(3) . .
K1 C16 C21 C20 -77.4(3) . .
C17 C16 C21 C25 -179.2(3) . .
N3 C16 C21 C25 0.9(5) . .
K1 C16 C21 C25 103.5(3) . .
C17 C16 C21 K1 77.3(3) . .
N3 C16 C21 K1 -102.6(3) . .
C16 C17 C22 C24 101.8(5) . .
C18 C17 C22 C24 -75.1(5) . .
C16 C17 C22 C23 -132.5(5) . .
C18 C17 C22 C23 50.6(6) . .
C20 C21 C25 C27 21.7(5) . .
C16 C21 C25 C27 -159.3(3) . .
K1 C21 C25 C27 -74.5(3) . .
C20 C21 C25 C26 -103.0(4) . .
C16 C21 C25 C26 76.0(4) . .
K1 C21 C25 C26 160.8(3) . .
K3 O1 C28 N4 -6.4(7) . .
K3 O1 C28 N1 168.3(2) . .
K3 O1 C28 K1 89.4(9) . .
C29 N4 C28 O1 -7.7(6) . .
K1 N4 C28 O1 161.9(3) . .
C29 N4 C28 N1 177.2(3) . .
K1 N4 C28 N1 -13.3(3) . .
C29 N4 C28 K1 -169.5(4) . .
C1 N1 C28 O1 21.8(6) . .
K1 N1 C28 O1 -162.3(3) . .
C1 N1 C28 N4 -162.7(3) . .
K1 N1 C28 N4 13.2(3) . .
C1 N1 C28 K1 -175.9(4) . .
C28 N4 C29 C34 121.6(5) . .
K1 N4 C29 C34 -42.0(7) . .
C28 N4 C29 C30 -63.6(5) . .
K1 N4 C29 C30 132.8(4) . .
C28 N4 C29 K3 11.0(4) . .
K1 N4 C29 K3 -152.6(3) . .
C34 C29 C30 C31 2.0(7) . .
N4 C29 C30 C31 -172.9(4) . .
K3 C29 C30 C31 94.1(5) . .
C34 C29 C30 K3 -92.1(4) . .
N4 C29 C30 K3 93.0(4) . .
C29 C30 C31 C32 -0.1(8) . .
K3 C30 C31 C32 88.5(5) . .
C30 C31 C32 C33 -3.6(9) . .
C31 C32 C33 C34 5.4(10) . .
C30 C29 C34 C33 -0.2(8) . .
N4 C29 C34 C33 174.7(5) . .
K3 C29 C34 C33 -73.6(6) . .
C30 C29 C34 K2 -98.3(4) . .
N4 C29 C34 K2 76.7(4) . .
K3 C29 C34 K2 -171.62(10) . .
C32 C33 C34 C29 -3.5(9) . .
C32 C33 C34 K2 92.6(6) . .
C74 C35 C36 C37 0.8(7) . .
C35 C36 C37 C72 -2.2(7) . .
C35 C36 C37 K2 -114.5(4) . .
C71 N7 C44 N8 -168.9(3) . .
K4 N7 C44 N8 25.1(6) . .
C71 N7 C44 N9 16.7(7) . .
K4 N7 C44 N9 -149.4(4) . .
C45 N8 C44 N7 -172.6(4) . .
C59 N8 C44 N7 1.2(6) . .
C45 N8 C44 N9 3.4(4) . .
C59 N8 C44 N9 177.2(3) . .
C46 N9 C44 N7 172.1(5) . .
C47 N9 C44 N7 -9.2(7) . .
C46 N9 C44 N8 -2.9(4) . .
C47 N9 C44 N8 175.8(4) . .
C44 N8 C45 C46 -2.7(5) . .
C59 N8 C45 C46 -176.3(4) . .
N8 C45 C46 N9 0.8(5) . .
C44 N9 C46 C45 1.4(5) . .
C47 N9 C46 C45 -177.4(4) . .
C44 N9 C47 C52 -111.0(4) . .
C46 N9 C47 C52 67.5(5) . .
C44 N9 C47 C48 70.9(5) . .
C46 N9 C47 C48 -110.6(4) . .
C52 C47 C48 C49 -0.1(6) . .
N9 C47 C48 C49 177.8(3) . .
C52 C47 C48 C57 -179.0(4) . .
N9 C47 C48 C57 -1.1(6) . .
C47 C48 C49 C50 -0.2(7) . .
C57 C48 C49 C50 178.7(5) . .
C48 C49 C50 C51 -0.5(8) . .
C49 C50 C51 C52 1.6(8) . .
C48 C47 C52 C51 1.1(6) . .
N9 C47 C52 C51 -176.9(4) . .
C48 C47 C52 C53 -176.2(4) . .
N9 C47 C52 C53 5.8(6) . .
C50 C51 C52 C47 -1.8(7) . .
C50 C51 C52 C53 175.6(5) . .
C47 C52 C53 C54 98.4(6) . .
C51 C52 C53 C54 -78.9(6) . .
C47 C52 C53 C55 -135.4(6) . .
C51 C52 C53 C55 47.3(7) . .
C49 C48 C57 C58 19(4) . .
C47 C48 C57 C58 -163(4) . .
C49 C48 C57 C56 -95.6(5) . .
C47 C48 C57 C56 83.2(5) . .
C49 C48 C57 C58A 37.4(17) . .
C47 C48 C57 C58A -143.7(16) . .
C44 N8 C59 C64 -103.7(4) . .
C45 N8 C59 C64 69.1(5) . .
C44 N8 C59 C60 75.1(5) . .
C45 N8 C59 C60 -112.1(4) . .
C44 N8 C59 K4 -15.1(4) . .
C45 N8 C59 K4 157.7(3) . .
C64 C59 C60 C61 -1.1(5) . .
N8 C59 C60 C61 -179.8(3) . .
K4 C59 C60 C61 -78.2(3) . .
C64 C59 C60 C68 179.1(3) . .
N8 C59 C60 C68 0.4(5) . .
K4 C59 C60 C68 102.0(3) . .
C59 C60 C61 C62 -0.1(6) . .
C68 C60 C61 C62 179.7(4) . .
C60 C61 C62 C63 1.3(7) . .
C61 C62 C63 C64 -1.4(7) . .
C62 C63 C64 C59 0.3(7) . .
C62 C63 C64 C65 176.9(4) . .
C62 C63 C64 K4 71.3(4) . .
C60 C59 C64 C63 1.0(6) . .
N8 C59 C64 C63 179.7(3) . .
K4 C59 C64 C63 78.9(4) . .
C60 C59 C64 C65 -175.6(4) . .
N8 C59 C64 C65 3.1(5) . .
K4 C59 C64 C65 -97.7(3) . .
C60 C59 C64 K4 -77.9(3) . .
N8 C59 C64 K4 100.8(3) . .
C63 C64 C65 C67 -89.4(5) . .
C59 C64 C65 C67 87.1(5) . .
K4 C64 C65 C67 6.8(4) . .
C63 C64 C65 C66 33.9(6) . .
C59 C64 C65 C66 -149.5(4) . .
K4 C64 C65 C66 130.1(4) . .
C61 C60 C68 C70 -108.6(5) . .
C59 C60 C68 C70 71.1(5) . .
C61 C60 C68 C69 16.1(5) . .
C59 C60 C68 C69 -164.1(4) . .
K2 O2 C71 N10 2.9(8) . .
K2 O2 C71 N7 -179.8(3) . .
K2 O2 C71 K4 107.0(7) . .
C72 N10 C71 O2 4.9(6) . .
K4 N10 C71 O2 157.5(4) . .
C72 N10 C71 N7 -172.7(3) . .
K4 N10 C71 N7 -20.1(3) . .
C72 N10 C71 K4 -152.6(4) . .
C44 N7 C71 O2 32.4(6) . .
K4 N7 C71 O2 -157.4(3) . .
C44 N7 C71 N10 -149.8(4) . .
K4 N7 C71 N10 20.4(3) . .
C44 N7 C71 K4 -170.2(4) . .
C71 N10 C72 C37 47.6(5) . .
K4 N10 C72 C37 -92.8(5) . .
C71 N10 C72 C73 -139.7(4) . .
K4 N10 C72 C73 79.8(5) . .
C36 C37 C72 N10 175.4(4) . .
K2 C37 C72 N10 -73.7(4) . .
C36 C37 C72 C73 2.5(6) . .
K2 C37 C72 C73 113.5(3) . .
N10 C72 C73 C74 -174.9(4) . .
C37 C72 C73 C74 -1.7(6) . .
N10 C72 C73 K3 -66.9(4) . 1_565
C37 C72 C73 K3 106.3(3) . 1_565
C36 C35 C74 C73 0.1(7) . .
C72 C73 C74 C35 0.4(7) . .
K3 C73 C74 C35 -112.9(4) 1_565 .
N6 Si4 C80 K4 -15.5(2) . 1_545
C78 Si4 C80 K4 -140.26(19) . 1_545
C79 Si4 C80 K4 108.4(2) . 1_545
K3 Si4 C80 K4 -61.23(11) . 1_545
N6 Si3 C75 K4 -3.7(4) . 1_545
C76 Si3 C75 K4 -133.7(2) . 1_545
C77 Si3 C75 K4 116.8(3) . 1_545
K3 Si3 C75 K4 52.4(4) . 1_545
