#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/02/1550225.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_1550225
loop_
_publ_author_name
'Anker, Mathew'
'Lein, Matthias'
'Coles, Martyn P.'
_publ_section_title
;
 Reduction of Organic Azides by Indyl-Anions. Isolation and Reactivity
 Studies of Indium-Nitrogen Multiple Bonds
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC04078H
_journal_year                    2019
_chemical_formula_moiety         'C80 H140 K4 N4 O14 Si4'
_chemical_formula_sum            'C80 H140 K4 N4 O14 Si4'
_chemical_formula_weight         1650.72
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2018-01-26T15:59:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-08-23 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                93.271(2)
_cell_angle_beta                 99.115(2)
_cell_angle_gamma                95.176(2)
_cell_formula_units_Z            1
_cell_length_a                   11.7068(4)
_cell_length_b                   13.9065(4)
_cell_length_c                   14.2431(4)
_cell_measurement_reflns_used    9235
_cell_measurement_temperature    120.0(1)
_cell_measurement_theta_max      73.54
_cell_measurement_theta_min      3.83
_cell_measurement_wavelength     1.54184
_cell_volume                     2274.16(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0408889
_diffrn_orient_matrix_UB_12      0.0974842
_diffrn_orient_matrix_UB_13      0.0306533
_diffrn_orient_matrix_UB_21      -0.0316955
_diffrn_orient_matrix_UB_22      0.0211825
_diffrn_orient_matrix_UB_23      -0.1054361
_diffrn_orient_matrix_UB_31      -0.1235665
_diffrn_orient_matrix_UB_32      -0.0498658
_diffrn_orient_matrix_UB_33      -0.0026855
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0882
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29939
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        68.1328
_diffrn_reflns_theta_max         68.2362
_diffrn_reflns_theta_min         3.8437
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.714
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.098
_refine_diff_density_max         1.238
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     490
_refine_ls_number_reflns         8314
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0657P)²+0.8407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                6760
_reflns_number_total             8314
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc04078h2.cif
_cod_data_source_block           1-18-c-6
_cod_original_cell_volume        2274.15(12)
_cod_database_code               1550225
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
K1 K 0.35013(4) 0.88448(4) 0.07767(4) 0.02574(13) Uani 1 d
K2 K 0.09097(4) 0.65808(4) 0.38395(4) 0.02537(12) Uani 1 d
Si1 Si 0.33958(5) 1.08631(4) 0.22311(4) 0.01973(14) Uani 1 d
Si2 Si 0.18952(5) 0.91323(4) 0.29156(5) 0.02371(15) Uani 1 d
O1 O 0.27754(13) 0.97523(11) 0.22991(11) 0.0218(3) Uani 1 d
O2 O -0.10786(15) 0.57596(13) 0.25430(13) 0.0307(4) Uani 1 d
O3 O -0.14587(16) 0.71112(13) 0.39598(14) 0.0326(4) Uani 1 d
O4 O 0.04158(17) 0.77967(14) 0.53927(14) 0.0351(4) Uani 1 d
O5 O 0.22635(16) 0.66525(14) 0.57607(14) 0.0353(4) Uani 1 d
O6 O 0.26838(16) 0.53209(14) 0.43582(14) 0.0328(4) Uani 1 d
O7 O 0.07082(16) 0.45692(13) 0.30479(13) 0.0317(4) Uani 1 d
N1 N 0.42998(16) 1.07886(13) 0.14470(14) 0.0207(4) Uani 1 d
N2 N 0.18646(17) 0.79557(14) 0.26767(15) 0.0241(4) Uani 1 d
C1 C 0.53371(19) 1.12728(15) 0.13532(15) 0.0184(4) Uani 1 d
C2 C 0.63960(19) 1.08131(15) 0.15179(16) 0.0197(4) Uani 1 d
C3 C 0.74627(19) 1.12954(16) 0.14114(16) 0.0214(4) Uani 1 d
H3 H 0.8144 1.0968 0.1521 0.026 Uiso 1 calc
C4 C 0.75494(19) 1.22440(17) 0.11493(17) 0.0228(5) Uani 1 d
H4 H 0.8281 1.257 0.1092 0.027 Uiso 1 calc
C5 C 0.6542(2) 1.27018(16) 0.09745(16) 0.0217(4) Uani 1 d
H5 H 0.6594 1.3349 0.0794 0.026 Uiso 1 calc
C6 C 0.54526(19) 1.22461(16) 0.10539(16) 0.0199(4) Uani 1 d
C7 C 0.6386(2) 0.97983(16) 0.18529(18) 0.0241(5) Uani 1 d
H7 H 0.5557 0.9554 0.1856 0.029 Uiso 1 calc
C8 C 0.7030(2) 0.98064(18) 0.28717(19) 0.0317(5) Uani 1 d
H8A H 0.7853 1.0025 0.2891 0.048 Uiso 1 calc
H8B H 0.6957 0.9152 0.3091 0.048 Uiso 1 calc
H8C H 0.6693 1.0248 0.3288 0.048 Uiso 1 calc
C9 C 0.6870(3) 0.90980(19) 0.1186(2) 0.0395(6) Uani 1 d
H9A H 0.645 0.9112 0.0535 0.059 Uiso 1 calc
H9B H 0.677 0.8441 0.1395 0.059 Uiso 1 calc
H9C H 0.7698 0.9292 0.1199 0.059 Uiso 1 calc
C10 C 0.44002(19) 1.28090(16) 0.08581(17) 0.0229(5) Uani 1 d
H10 H 0.3691 1.2333 0.0748 0.027 Uiso 1 calc
C11 C 0.4378(2) 1.33940(19) -0.0021(2) 0.0314(5) Uani 1 d
H11A H 0.5012 1.3918 0.0098 0.047 Uiso 1 calc
H11B H 0.3632 1.3669 -0.0155 0.047 Uiso 1 calc
H11C H 0.4474 1.297 -0.057 0.047 Uiso 1 calc
C12 C 0.4321(2) 1.34924(18) 0.1721(2) 0.0332(6) Uani 1 d
H12A H 0.4307 1.312 0.2284 0.05 Uiso 1 calc
H12B H 0.3608 1.3816 0.1597 0.05 Uiso 1 calc
H12C H 0.4997 1.3979 0.1836 0.05 Uiso 1 calc
C13 C 0.4163(3) 1.1344(2) 0.3446(2) 0.0397(7) Uani 1 d
H13A H 0.46 1.0843 0.3748 0.06 Uiso 1 calc
H13B H 0.359 1.1528 0.3838 0.06 Uiso 1 calc
H13C H 0.4699 1.1913 0.3388 0.06 Uiso 1 calc
C14 C 0.2114(2) 1.1575(2) 0.1900(2) 0.0383(6) Uani 1 d
H14A H 0.2393 1.2245 0.1813 0.058 Uiso 1 calc
H14B H 0.1641 1.1567 0.2409 0.058 Uiso 1 calc
H14C H 0.1643 1.1283 0.1304 0.058 Uiso 1 calc
C15 C 0.2430(3) 0.9432(2) 0.4214(2) 0.0395(6) Uani 1 d
H15A H 0.1926 0.9067 0.4585 0.059 Uiso 1 calc
H15B H 0.2417 1.0127 0.4363 0.059 Uiso 1 calc
H15C H 0.3227 0.9259 0.4374 0.059 Uiso 1 calc
C16 C 0.0432(2) 0.9642(2) 0.2681(2) 0.0376(6) Uani 1 d
H16A H 0.0183 0.9655 0.1992 0.056 Uiso 1 calc
H16B H 0.0504 1.0302 0.2981 0.056 Uiso 1 calc
H16C H -0.0144 0.9233 0.2949 0.056 Uiso 1 calc
C17 C 0.20174(19) 0.72845(16) 0.19904(17) 0.0219(4) Uani 1 d
C18 C 0.1168(2) 0.70068(17) 0.11536(18) 0.0246(5) Uani 1 d
C19 C 0.1325(2) 0.62499(18) 0.05169(18) 0.0299(5) Uani 1 d
H19 H 0.0743 0.6067 -0.0024 0.036 Uiso 1 calc
C20 C 0.2309(3) 0.57570(19) 0.0652(2) 0.0343(6) Uani 1 d
H20 H 0.2399 0.5242 0.0211 0.041 Uiso 1 calc
C21 C 0.3156(2) 0.60259(18) 0.1438(2) 0.0320(6) Uani 1 d
H21 H 0.3841 0.5701 0.1521 0.038 Uiso 1 calc
C22 C 0.3035(2) 0.67585(17) 0.21105(18) 0.0252(5) Uani 1 d
C23 C 0.0102(2) 0.75530(19) 0.09798(18) 0.0277(5) Uani 1 d
H23 H -0.0079 0.7766 0.1618 0.033 Uiso 1 calc
C24 C -0.0987(2) 0.6955(2) 0.0433(2) 0.0376(6) Uani 1 d
H24A H -0.0879 0.6808 -0.0227 0.056 Uiso 1 calc
H24B H -0.166 0.7325 0.0437 0.056 Uiso 1 calc
H24C H -0.1117 0.635 0.0738 0.056 Uiso 1 calc
C25 C 0.0334(2) 0.8471(2) 0.0458(2) 0.0345(6) Uani 1 d
H25A H 0.0996 0.8883 0.0826 0.052 Uiso 1 calc
H25B H -0.0356 0.8827 0.0389 0.052 Uiso 1 calc
H25C H 0.0511 0.8289 -0.0174 0.052 Uiso 1 calc
C26 C 0.3943(2) 0.70168(19) 0.2993(2) 0.0308(5) Uani 1 d
H26 H 0.3521 0.7121 0.3542 0.037 Uiso 1 calc
C27 C 0.4751(2) 0.6226(2) 0.3238(3) 0.0417(7) Uani 1 d
H27A H 0.4284 0.5615 0.3288 0.063 Uiso 1 calc
H27B H 0.526 0.6415 0.3848 0.063 Uiso 1 calc
H27C H 0.5225 0.6142 0.2737 0.063 Uiso 1 calc
C28 C 0.4692(2) 0.7965(2) 0.2914(2) 0.0355(6) Uani 1 d
H28A H 0.5132 0.7883 0.2388 0.053 Uiso 1 calc
H28B H 0.5234 0.8131 0.3511 0.053 Uiso 1 calc
H28C H 0.4189 0.8485 0.279 0.053 Uiso 1 calc
C29 C -0.2183(2) 0.6084(2) 0.25615(19) 0.0336(6) Uani 1 d
H29A H -0.2629 0.5661 0.294 0.04 Uiso 1 calc
H29B H -0.2622 0.6059 0.1905 0.04 Uiso 1 calc
C30 C -0.2025(2) 0.7105(2) 0.3000(2) 0.0337(6) Uani 1 d
H30A H -0.1551 0.7524 0.2637 0.04 Uiso 1 calc
H30B H -0.2791 0.7359 0.2981 0.04 Uiso 1 calc
C31 C -0.1380(3) 0.8045(2) 0.4437(2) 0.0406(6) Uani 1 d
H31A H -0.2169 0.8238 0.446 0.049 Uiso 1 calc
H31B H -0.0967 0.8525 0.4088 0.049 Uiso 1 calc
C32 C -0.0730(3) 0.8020(2) 0.5429(2) 0.0392(6) Uani 1 d
H32A H -0.071 0.8657 0.5783 0.047 Uiso 1 calc
H32B H -0.1131 0.7525 0.577 0.047 Uiso 1 calc
C33 C 0.1047(3) 0.7742(2) 0.6320(2) 0.0394(6) Uani 1 d
H33A H 0.0683 0.7205 0.6634 0.047 Uiso 1 calc
H33B H 0.1032 0.8352 0.6709 0.047 Uiso 1 calc
C34 C 0.2269(3) 0.7576(2) 0.6251(2) 0.0393(6) Uani 1 d
H34A H 0.262 0.8088 0.5899 0.047 Uiso 1 calc
H34B H 0.2735 0.7593 0.6897 0.047 Uiso 1 calc
C35 C 0.3402(3) 0.6425(3) 0.5705(2) 0.0437(7) Uani 1 d
H35A H 0.3882 0.6494 0.6348 0.052 Uiso 1 calc
H35B H 0.3768 0.6869 0.5294 0.052 Uiso 1 calc
C36 C 0.3324(3) 0.5406(3) 0.5294(2) 0.0449(7) Uani 1 d
H36A H 0.4115 0.5214 0.528 0.054 Uiso 1 calc
H36B H 0.2937 0.4968 0.5698 0.054 Uiso 1 calc
C37 C 0.2517(3) 0.4345(2) 0.3982(2) 0.0409(7) Uani 1 d
H37A H 0.2093 0.3944 0.4393 0.049 Uiso 1 calc
H37B H 0.328 0.4096 0.3966 0.049 Uiso 1 calc
C38 C 0.1838(2) 0.42876(19) 0.3000(2) 0.0385(6) Uani 1 d
H38A H 0.2237 0.4721 0.26 0.046 Uiso 1 calc
H38B H 0.1776 0.3618 0.2708 0.046 Uiso 1 calc
C39 C 0.0018(3) 0.4493(2) 0.2128(2) 0.0361(6) Uani 1 d
H39A H -0.0033 0.3822 0.1841 0.043 Uiso 1 calc
H39B H 0.0378 0.4931 0.171 0.043 Uiso 1 calc
C40 C -0.1171(2) 0.4760(2) 0.2214(2) 0.0360(6) Uani 1 d
H40A H -0.1683 0.465 0.1586 0.043 Uiso 1 calc
H40B H -0.151 0.4355 0.2669 0.043 Uiso 1 calc
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'
Si Si 0.2541 0.3302 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -4 -4 0.0411
7 3 -2 0.0609
2 -2 -9 0.0686
-4 -8 1 0.0422
-5 7 0 0.0535
0 9 -1 0.0578
8 -1 -1 0.0502
4 -8 0 0.0441
1 -9 0 0.0397
5 6 -1 0.0649
6 3 2 0.0639
-4 -2 -6 0.0528
0 0 9 0.1292
5 -6 -5 0.0535
4 7 1 0.0564
-6 5 5 0.068
-7 0 3 0.0477
-3 8 -2 0.0456
-7 3 0 0.0444
3 -9 2 0.0554
7 2 1 0.0565
-6 0 -4 0.0417
-3 4 -7 0.0697
6 -6 -2 0.0408
-2 9 2 0.0597
-3 -7 5 0.0578
6 -4 4 0.0785
2 -7 -5 0.0425
-2 -7 -3 0.0377
-1 7 5 0.082
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
O1 K1 N1 57.32(5) . .
O1 K1 C4 139.05(6) . 2_675
N1 K1 C4 136.55(6) . 2_675
O1 K1 C3 131.86(6) . 2_675
N1 K1 C3 110.70(6) . 2_675
C4 K1 C3 25.88(6) 2_675 2_675
O1 K1 C5 158.37(5) . 2_675
N1 K1 C5 142.34(6) . 2_675
C4 K1 C5 25.46(6) 2_675 2_675
C3 K1 C5 44.29(6) 2_675 2_675
O1 K1 C2 138.60(5) . 2_675
N1 K1 C2 95.11(5) . 2_675
C4 K1 C2 44.25(5) 2_675 2_675
C3 K1 C2 24.61(5) 2_675 2_675
C5 K1 C2 50.22(6) 2_675 2_675
O1 K1 C17 67.80(5) . .
N1 K1 C17 124.08(6) . .
C4 K1 C17 92.24(6) 2_675 .
C3 K1 C17 113.22(6) 2_675 .
C5 K1 C17 93.58(6) 2_675 .
C2 K1 C17 136.28(6) 2_675 .
O1 K1 C6 176.99(5) . 2_675
N1 K1 C6 120.81(6) . 2_675
C4 K1 C6 43.96(6) 2_675 2_675
C3 K1 C6 50.54(6) 2_675 2_675
C5 K1 C6 24.25(5) 2_675 2_675
C2 K1 C6 42.41(5) 2_675 2_675
C17 K1 C6 113.50(6) . 2_675
O1 K1 Si1 28.71(3) . .
N1 K1 Si1 28.97(4) . .
C4 K1 Si1 144.21(5) 2_675 .
C3 K1 Si1 122.52(5) 2_675 .
C5 K1 Si1 166.32(5) 2_675 .
C2 K1 Si1 116.54(4) 2_675 .
C17 K1 Si1 96.45(4) . .
C6 K1 Si1 149.66(4) 2_675 .
O1 K1 C1 155.36(5) . 2_675
N1 K1 C1 99.60(5) . 2_675
C4 K1 C1 51.19(5) 2_675 2_675
C3 K1 C1 43.21(5) 2_675 2_675
C5 K1 C1 42.82(5) 2_675 2_675
C2 K1 C1 24.02(5) 2_675 2_675
C17 K1 C1 136.21(5) . 2_675
C6 K1 C1 24.03(5) 2_675 2_675
Si1 K1 C1 127.17(4) . 2_675
O1 K1 Si2 22.18(3) . .
N1 K1 Si2 79.45(4) . .
C4 K1 Si2 124.87(4) 2_675 .
C3 K1 Si2 129.89(4) 2_675 .
C5 K1 Si2 137.29(4) 2_675 .
C2 K1 Si2 148.29(4) 2_675 .
C17 K1 Si2 45.84(4) . .
C6 K1 Si2 159.33(4) 2_675 .
Si1 K1 Si2 50.876(15) . .
C1 K1 Si2 172.31(4) 2_675 .
O2 K2 N2 99.92(6) . .
O2 K2 O4 114.72(6) . .
N2 K2 O4 102.45(6) . .
O2 K2 O6 116.29(6) . .
N2 K2 O6 105.98(6) . .
O4 K2 O6 114.72(6) . .
O2 K2 O5 147.54(6) . .
N2 K2 O5 112.50(6) . .
O4 K2 O5 57.74(6) . .
O6 K2 O5 57.21(6) . .
O2 K2 O7 58.37(6) . .
N2 K2 O7 114.07(6) . .
O4 K2 O7 143.42(5) . .
O6 K2 O7 57.93(6) . .
O5 K2 O7 106.99(6) . .
O2 K2 O3 57.57(5) . .
N2 K2 O3 105.56(6) . .
O4 K2 O3 57.49(5) . .
O6 K2 O3 148.46(5) . .
O5 K2 O3 109.47(6) . .
O7 K2 O3 108.14(5) . .
O2 K2 C17 87.49(6) . .
N2 K2 C17 24.38(6) . .
O4 K2 C17 126.81(6) . .
O6 K2 C17 93.26(6) . .
O5 K2 C17 123.15(6) . .
O7 K2 C17 89.70(5) . .
O3 K2 C17 116.04(6) . .
N1 Si1 O1 107.26(9) . .
N1 Si1 C13 112.39(12) . .
O1 Si1 C13 109.01(11) . .
N1 Si1 C14 116.51(12) . .
O1 Si1 C14 103.08(11) . .
C13 Si1 C14 108.01(15) . .
N1 Si1 K1 55.88(7) . .
O1 Si1 K1 52.28(6) . .
C13 Si1 K1 134.83(11) . .
C14 Si1 K1 115.97(11) . .
N2 Si2 O1 111.50(9) . .
N2 Si2 C15 109.27(12) . .
O1 Si2 C15 108.54(11) . .
N2 Si2 C16 115.48(11) . .
O1 Si2 C16 106.93(11) . .
C15 Si2 C16 104.74(15) . .
N2 Si2 K1 74.52(7) . .
O1 Si2 K1 38.19(6) . .
C15 Si2 K1 132.02(10) . .
C16 Si2 K1 116.65(10) . .
Si1 O1 Si2 141.27(11) . .
Si1 O1 K1 99.01(7) . .
Si2 O1 K1 119.63(8) . .
C29 O2 C40 111.5(2) . .
C29 O2 K2 121.43(15) . .
C40 O2 K2 119.84(15) . .
C31 O3 C30 111.2(2) . .
C31 O3 K2 109.33(16) . .
C30 O3 K2 105.37(14) . .
C32 O4 C33 111.2(2) . .
C32 O4 K2 120.66(16) . .
C33 O4 K2 119.33(17) . .
C35 O5 C34 111.5(2) . .
C35 O5 K2 109.63(16) . .
C34 O5 K2 110.82(16) . .
C37 O6 C36 110.9(2) . .
C37 O6 K2 119.53(16) . .
C36 O6 K2 120.01(17) . .
C39 O7 C38 110.8(2) . .
C39 O7 K2 108.92(15) . .
C38 O7 K2 109.36(14) . .
C1 N1 Si1 134.61(16) . .
C1 N1 K1 126.35(14) . .
Si1 N1 K1 95.15(8) . .
C17 N2 Si2 142.41(17) . .
C17 N2 K2 94.96(13) . .
Si2 N2 K2 121.97(10) . .
N1 C1 C2 120.84(19) . .
N1 C1 C6 123.5(2) . .
C2 C1 C6 115.57(19) . .
N1 C1 K1 122.96(14) . 2_675
C2 C1 K1 71.41(12) . 2_675
C6 C1 K1 73.06(12) . 2_675
C3 C2 C1 121.5(2) . .
C3 C2 C7 118.2(2) . .
C1 C2 C7 120.31(19) . .
C3 C2 K1 68.93(13) . 2_675
C1 C2 K1 84.56(13) . 2_675
C7 C2 K1 119.63(14) . 2_675
C4 C3 C2 121.5(2) . .
C4 C3 K1 74.80(13) . 2_675
C2 C3 K1 86.46(13) . 2_675
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
K1 C3 H3 109.4 2_675 .
C5 C4 C3 118.3(2) . .
C5 C4 K1 81.95(13) . 2_675
C3 C4 K1 79.32(13) . 2_675
C5 C4 H4 120.8 . .
C3 C4 H4 120.8 . .
K1 C4 H4 108.5 2_675 .
C4 C5 C6 122.4(2) . .
C4 C5 K1 72.59(13) . 2_675
C6 C5 K1 85.93(13) . 2_675
C4 C5 H5 118.8 . .
C6 C5 H5 118.8 . .
K1 C5 H5 112.6 2_675 .
C5 C6 C1 120.7(2) . .
C5 C6 C10 118.6(2) . .
C1 C6 C10 120.66(19) . .
C5 C6 K1 69.82(13) . 2_675
C1 C6 K1 82.91(12) . 2_675
C10 C6 K1 120.21(14) . 2_675
C2 C7 C8 110.95(19) . .
C2 C7 C9 112.6(2) . .
C8 C7 C9 110.9(2) . .
C2 C7 H7 107.4 . .
C8 C7 H7 107.4 . .
C9 C7 H7 107.4 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C6 C10 C11 113.76(19) . .
C6 C10 C12 110.8(2) . .
C11 C10 C12 108.9(2) . .
C6 C10 H10 107.7 . .
C11 C10 H10 107.7 . .
C12 C10 H10 107.7 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
Si1 C13 H13A 109.5 . .
Si1 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
Si1 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
Si1 C14 H14A 109.5 . .
Si1 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
Si1 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
Si2 C15 H15A 109.5 . .
Si2 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
Si2 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
Si2 C16 H16A 109.5 . .
Si2 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
Si2 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N2 C17 C18 123.1(2) . .
N2 C17 C22 120.3(2) . .
C18 C17 C22 116.4(2) . .
N2 C17 K2 60.67(11) . .
C18 C17 K2 107.87(13) . .
C22 C17 K2 98.52(14) . .
N2 C17 K1 95.43(12) . .
C18 C17 K1 91.00(13) . .
C22 C17 K1 87.01(12) . .
K2 C17 K1 154.97(8) . .
C19 C18 C17 120.5(2) . .
C19 C18 C23 120.9(2) . .
C17 C18 C23 118.6(2) . .
C20 C19 C18 121.7(2) . .
C20 C19 H19 119.1 . .
C18 C19 H19 119.1 . .
C21 C20 C19 119.0(2) . .
C21 C20 H20 120.5 . .
C19 C20 H20 120.5 . .
C20 C21 C22 121.9(2) . .
C20 C21 H21 119.1 . .
C22 C21 H21 119.1 . .
C21 C22 C17 120.4(2) . .
C21 C22 C26 121.5(2) . .
C17 C22 C26 118.1(2) . .
C18 C23 C24 114.6(2) . .
C18 C23 C25 111.50(19) . .
C24 C23 C25 108.7(2) . .
C18 C23 H23 107.2 . .
C24 C23 H23 107.2 . .
C25 C23 H23 107.2 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C22 C26 C27 114.1(2) . .
C22 C26 C28 111.7(2) . .
C27 C26 C28 108.6(2) . .
C22 C26 H26 107.4 . .
C27 C26 H26 107.4 . .
C28 C26 H26 107.4 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O2 C29 C30 108.9(2) . .
O2 C29 H29A 109.9 . .
C30 C29 H29A 109.9 . .
O2 C29 H29B 109.9 . .
C30 C29 H29B 109.9 . .
H29A C29 H29B 108.3 . .
O3 C30 C29 108.8(2) . .
O3 C30 H30A 109.9 . .
C29 C30 H30A 109.9 . .
O3 C30 H30B 109.9 . .
C29 C30 H30B 109.9 . .
H30A C30 H30B 108.3 . .
O3 C31 C32 108.9(2) . .
O3 C31 H31A 109.9 . .
C32 C31 H31A 109.9 . .
O3 C31 H31B 109.9 . .
C32 C31 H31B 109.9 . .
H31A C31 H31B 108.3 . .
O4 C32 C31 109.7(2) . .
O4 C32 H32A 109.7 . .
C31 C32 H32A 109.7 . .
O4 C32 H32B 109.7 . .
C31 C32 H32B 109.7 . .
H32A C32 H32B 108.2 . .
O4 C33 C34 109.4(2) . .
O4 C33 H33A 109.8 . .
C34 C33 H33A 109.8 . .
O4 C33 H33B 109.8 . .
C34 C33 H33B 109.8 . .
H33A C33 H33B 108.2 . .
O5 C34 C33 108.2(2) . .
O5 C34 H34A 110.1 . .
C33 C34 H34A 110.1 . .
O5 C34 H34B 110.1 . .
C33 C34 H34B 110.1 . .
H34A C34 H34B 108.4 . .
O5 C35 C36 107.9(2) . .
O5 C35 H35A 110.1 . .
C36 C35 H35A 110.1 . .
O5 C35 H35B 110.1 . .
C36 C35 H35B 110.1 . .
H35A C35 H35B 108.4 . .
O6 C36 C35 109.9(2) . .
O6 C36 H36A 109.7 . .
C35 C36 H36A 109.7 . .
O6 C36 H36B 109.7 . .
C35 C36 H36B 109.7 . .
H36A C36 H36B 108.2 . .
O6 C37 C38 109.2(2) . .
O6 C37 H37A 109.8 . .
C38 C37 H37A 109.8 . .
O6 C37 H37B 109.8 . .
C38 C37 H37B 109.8 . .
H37A C37 H37B 108.3 . .
O7 C38 C37 109.0(2) . .
O7 C38 H38A 109.9 . .
C37 C38 H38A 109.9 . .
O7 C38 H38B 109.9 . .
C37 C38 H38B 109.9 . .
H38A C38 H38B 108.3 . .
O7 C39 C40 109.2(2) . .
O7 C39 H39A 109.8 . .
C40 C39 H39A 109.8 . .
O7 C39 H39B 109.8 . .
C40 C39 H39B 109.8 . .
H39A C39 H39B 108.3 . .
O2 C40 C39 108.4(2) . .
O2 C40 H40A 110 . .
C39 C40 H40A 110 . .
O2 C40 H40B 110 . .
C39 C40 H40B 110 . .
H40A C40 H40B 108.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O1 2.7353(17) .
K1 N1 2.8388(19) .
K1 C4 3.074(2) 2_675
K1 C3 3.131(2) 2_675
K1 C5 3.190(2) 2_675
K1 C2 3.349(2) 2_675
K1 C17 3.378(2) .
K1 C6 3.390(2) 2_675
K1 Si1 3.4153(8) .
K1 C1 3.517(2) 2_675
K1 Si2 3.8454(8) .
K2 O2 2.8372(18) .
K2 N2 2.865(2) .
K2 O4 2.871(2) .
K2 O6 2.8718(19) .
K2 O5 2.929(2) .
K2 O7 2.9306(19) .
K2 O3 2.961(2) .
K2 C17 3.275(2) .
Si1 N1 1.6611(19) .
Si1 O1 1.6613(16) .
Si1 C13 1.875(3) .
Si1 C14 1.884(3) .
Si2 N2 1.648(2) .
Si2 O1 1.6700(16) .
Si2 C15 1.866(3) .
Si2 C16 1.900(3) .
O2 C29 1.411(3) .
O2 C40 1.431(3) .
O3 C31 1.419(3) .
O3 C30 1.421(3) .
O4 C32 1.412(4) .
O4 C33 1.417(3) .
O5 C35 1.411(4) .
O5 C34 1.425(3) .
O6 C37 1.415(4) .
O6 C36 1.415(4) .
O7 C39 1.419(3) .
O7 C38 1.424(3) .
N1 C1 1.364(3) .
N2 C17 1.357(3) .
C1 C2 1.438(3) .
C1 C6 1.443(3) .
C1 K1 3.517(2) 2_675
C2 C3 1.397(3) .
C2 C7 1.515(3) .
C2 K1 3.349(2) 2_675
C3 C4 1.391(3) .
C3 K1 3.131(2) 2_675
C3 H3 0.95 .
C4 C5 1.385(3) .
C4 K1 3.074(2) 2_675
C4 H4 0.95 .
C5 C6 1.396(3) .
C5 K1 3.190(2) 2_675
C5 H5 0.95 .
C6 C10 1.516(3) .
C6 K1 3.390(2) 2_675
C7 C8 1.525(3) .
C7 C9 1.529(4) .
C7 H7 1 .
C8 H8A 0.98 .
C8 H8B 0.98 .
C8 H8C 0.98 .
C9 H9A 0.98 .
C9 H9B 0.98 .
C9 H9C 0.98 .
C10 C11 1.530(3) .
C10 C12 1.531(3) .
C10 H10 1 .
C11 H11A 0.98 .
C11 H11B 0.98 .
C11 H11C 0.98 .
C12 H12A 0.98 .
C12 H12B 0.98 .
C12 H12C 0.98 .
C13 H13A 0.98 .
C13 H13B 0.98 .
C13 H13C 0.98 .
C14 H14A 0.98 .
C14 H14B 0.98 .
C14 H14C 0.98 .
C15 H15A 0.98 .
C15 H15B 0.98 .
C15 H15C 0.98 .
C16 H16A 0.98 .
C16 H16B 0.98 .
C16 H16C 0.98 .
C17 C18 1.436(3) .
C17 C22 1.446(3) .
C18 C19 1.394(4) .
C18 C23 1.513(3) .
C19 C20 1.386(4) .
C19 H19 0.95 .
C20 C21 1.383(4) .
C20 H20 0.95 .
C21 C22 1.390(4) .
C21 H21 0.95 .
C22 C26 1.514(4) .
C23 C24 1.530(3) .
C23 C25 1.539(3) .
C23 H23 1 .
C24 H24A 0.98 .
C24 H24B 0.98 .
C24 H24C 0.98 .
C25 H25A 0.98 .
C25 H25B 0.98 .
C25 H25C 0.98 .
C26 C27 1.534(4) .
C26 C28 1.536(3) .
C26 H26 1 .
C27 H27A 0.98 .
C27 H27B 0.98 .
C27 H27C 0.98 .
C28 H28A 0.98 .
C28 H28B 0.98 .
C28 H28C 0.98 .
C29 C30 1.501(4) .
C29 H29A 0.99 .
C29 H29B 0.99 .
C30 H30A 0.99 .
C30 H30B 0.99 .
C31 C32 1.500(4) .
C31 H31A 0.99 .
C31 H31B 0.99 .
C32 H32A 0.99 .
C32 H32B 0.99 .
C33 C34 1.488(5) .
C33 H33A 0.99 .
C33 H33B 0.99 .
C34 H34A 0.99 .
C34 H34B 0.99 .
C35 C36 1.491(5) .
C35 H35A 0.99 .
C35 H35B 0.99 .
C36 H36A 0.99 .
C36 H36B 0.99 .
C37 C38 1.490(5) .
C37 H37A 0.99 .
C37 H37B 0.99 .
C38 H38A 0.99 .
C38 H38B 0.99 .
C39 C40 1.493(4) .
C39 H39A 0.99 .
C39 H39B 0.99 .
C40 H40A 0.99 .
C40 H40B 0.99 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139052605
