#------------------------------------------------------------------------------
#$Date: 2018-11-13 01:24:40 +0200 (Tue, 13 Nov 2018) $
#$Revision: 211906 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/02/1550235.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_1550235
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         'C106 H152 In2 K2 N12 O2 Si4, 2(C7 H8)'
_chemical_formula_sum            'C120 H168 In2 K2 N12 O2 Si4'
_chemical_formula_weight         2230.86
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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             2018-05-23T16:45:16-00:00
_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                90
_cell_angle_beta                 102.941(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.1290(8)
_cell_length_b                   12.5964(3)
_cell_length_c                   30.8350(12)
_cell_measurement_reflns_used    4581
_cell_measurement_temperature    119.97(11)
_cell_measurement_theta_max      26.739
_cell_measurement_theta_min      3.508
_cell_measurement_wavelength     0.71073
_cell_volume                     11783.7(6)
_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      119.97(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1712
_diffrn_measured_fraction_theta_full 0.9967
_diffrn_measured_fraction_theta_max 0.9967
_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      -0.0104974
_diffrn_orient_matrix_UB_12      -0.0243176
_diffrn_orient_matrix_UB_13      -0.020395
_diffrn_orient_matrix_UB_21      0.0043392
_diffrn_orient_matrix_UB_22      0.0457435
_diffrn_orient_matrix_UB_23      -0.0117169
_diffrn_orient_matrix_UB_31      0.0204326
_diffrn_orient_matrix_UB_32      -0.0221721
_diffrn_orient_matrix_UB_33      -0.0018969
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            25851
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.2956
_diffrn_reflns_theta_max         25.3494
_diffrn_reflns_theta_min         3.2844
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.897
_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    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             4720
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.059
_refine_diff_density_max         1.137
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     625
_refine_ls_number_reflns         10356
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0168P)²+80.2464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                7995
_reflns_number_total             10356
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc04078h2.cif
_cod_data_source_block           7a-tol
_cod_database_code               1550235
loop_
_symmetry_equiv_pos_as_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'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
In In 0.09878(2) 0.33219(3) 0.15515(2) 0.01685(10) Uani 1 d . .
K K -0.06483(4) 0.48913(9) 0.18599(4) 0.0260(3) Uani 1 d . .
Si1 Si 0.14449(5) 0.11916(12) 0.12653(5) 0.0241(4) Uani 1 d . .
Si2 Si 0.16160(5) 0.32762(12) 0.08230(5) 0.0222(3) Uani 1 d . .
O O 0.16140(12) 0.2000(3) 0.09193(12) 0.0261(9) Uani 1 d . .
N1 N 0.09658(13) 0.1679(4) 0.13672(14) 0.0233(10) Uani 1 d . .
N2 N 0.15047(14) 0.3939(3) 0.12722(14) 0.0214(10) Uani 1 d . .
N3 N 0.03430(13) 0.3924(3) 0.15187(14) 0.0202(10) Uani 1 d . .
N4 N 0.02862(14) 0.4387(3) 0.19115(15) 0.0236(10) Uani 1 d . .
N5 N 0.06201(14) 0.4459(3) 0.22356(15) 0.0234(10) Uani 1 d . .
N6 N 0.10146(13) 0.4042(3) 0.21855(14) 0.0213(10) Uani 1 d . .
C1 C 0.05773(17) 0.1032(4) 0.13028(19) 0.0233(13) Uani 1 d . .
C2 C 0.02487(18) 0.1086(4) 0.09005(19) 0.0253(13) Uani 1 d . .
C3 C -0.0113(2) 0.0412(5) 0.0841(2) 0.0373(16) Uani 1 d . .
H3 H -0.0336 0.0466 0.0575 0.045 Uiso 1 calc . .
C4 C -0.0160(2) -0.0332(5) 0.1156(2) 0.052(2) Uani 1 d . .
H4 H -0.0408 -0.0793 0.1107 0.062 Uiso 1 calc . .
C5 C 0.01632(19) -0.0389(5) 0.1543(2) 0.0365(16) Uani 1 d . .
H5 H 0.0136 -0.0907 0.1759 0.044 Uiso 1 calc . .
C6 C 0.05240(18) 0.0276(4) 0.16288(19) 0.0269(13) Uani 1 d . .
C7 C 0.02890(18) 0.1830(4) 0.05237(18) 0.0291(13) Uani 1 d . .
H7 H 0.0441 0.2492 0.0657 0.035 Uiso 1 calc . .
C8 C 0.0571(2) 0.1322(5) 0.0228(2) 0.0391(16) Uani 1 d . .
H8C H 0.0459 0.061 0.0139 0.059 Uiso 1 calc . .
H8B H 0.0878 0.1273 0.0395 0.059 Uiso 1 calc . .
H8A H 0.0556 0.1761 -0.0037 0.059 Uiso 1 calc . .
C9 C -0.0154(2) 0.2144(5) 0.0223(2) 0.0404(16) Uani 1 d . .
H9C H -0.0361 0.2339 0.0408 0.061 Uiso 1 calc . .
H9B H -0.0273 0.1544 0.0032 0.061 Uiso 1 calc . .
H9A H -0.0112 0.2752 0.0039 0.061 Uiso 1 calc . .
C10 C 0.08548(19) 0.0142(4) 0.20662(19) 0.0283(13) Uani 1 d . .
H10 H 0.1078 0.0724 0.2093 0.034 Uiso 1 calc . .
C11 C 0.0633(2) 0.0223(4) 0.2461(2) 0.0349(15) Uani 1 d . .
H11C H 0.0433 -0.0379 0.2455 0.052 Uiso 1 calc . .
H11B H 0.0467 0.0888 0.244 0.052 Uiso 1 calc . .
H11A H 0.0859 0.0212 0.2739 0.052 Uiso 1 calc . .
C12 C 0.1098(2) -0.0925(5) 0.2091(2) 0.0377(16) Uani 1 d . .
H12C H 0.1251 -0.0971 0.1847 0.056 Uiso 1 calc . .
H12B H 0.0884 -0.1507 0.2066 0.056 Uiso 1 calc . .
H12A H 0.1312 -0.0978 0.2376 0.056 Uiso 1 calc . .
C13 C 0.1373(2) -0.0154(4) 0.1001(2) 0.0343(15) Uani 1 d . .
H13A H 0.1272 -0.0654 0.1201 0.052 Uiso 1 calc . .
H13B H 0.1154 -0.0115 0.0719 0.052 Uiso 1 calc . .
H13C H 0.1655 -0.0397 0.0946 0.052 Uiso 1 calc . .
C14 C 0.18824(18) 0.1116(5) 0.1783(2) 0.0346(15) Uani 1 d . .
H14A H 0.1788 0.0638 0.1995 0.052 Uiso 1 calc . .
H14B H 0.2154 0.0846 0.1714 0.052 Uiso 1 calc . .
H14C H 0.1936 0.1826 0.1915 0.052 Uiso 1 calc . .
C15 C 0.1200(2) 0.3555(4) 0.03001(18) 0.0338(15) Uani 1 d . .
H15A H 0.1197 0.4318 0.0236 0.051 Uiso 1 calc . .
H15B H 0.1278 0.3163 0.0054 0.051 Uiso 1 calc . .
H15C H 0.0908 0.3331 0.0335 0.051 Uiso 1 calc . .
C16 C 0.21595(19) 0.3606(5) 0.0702(2) 0.0379(16) Uani 1 d . .
H16A H 0.2172 0.4368 0.0643 0.057 Uiso 1 calc . .
H16B H 0.2395 0.3418 0.0959 0.057 Uiso 1 calc . .
H16C H 0.2198 0.3205 0.0441 0.057 Uiso 1 calc . .
C17 C 0.17432(16) 0.4897(4) 0.14242(17) 0.0189(12) Uani 1 d . .
C18 C 0.15747(16) 0.5908(4) 0.12786(17) 0.0205(12) Uani 1 d . .
C19 C 0.18220(17) 0.6816(4) 0.14283(18) 0.0260(13) Uani 1 d . .
H19 H 0.1706 0.7491 0.1327 0.031 Uiso 1 calc . .
C20 C 0.22251(18) 0.6767(5) 0.17154(19) 0.0313(14) Uani 1 d . .
H20 H 0.2386 0.7395 0.1816 0.038 Uiso 1 calc . .
C21 C 0.23927(18) 0.5773(5) 0.18551(19) 0.0312(14) Uani 1 d . .
H21 H 0.2672 0.5729 0.2056 0.037 Uiso 1 calc . .
C22 C 0.21673(17) 0.4842(4) 0.17122(18) 0.0250(13) Uani 1 d . .
C23 C 0.11349(17) 0.6077(4) 0.09595(18) 0.0225(12) Uani 1 d . .
H23 H 0.0989 0.5371 0.0891 0.027 Uiso 1 calc . .
C24 C 0.08321(18) 0.6785(5) 0.1159(2) 0.0354(15) Uani 1 d . .
H24C H 0.098 0.7463 0.1251 0.053 Uiso 1 calc . .
H24B H 0.0763 0.6433 0.1419 0.053 Uiso 1 calc . .
H24A H 0.0559 0.6915 0.0937 0.053 Uiso 1 calc . .
C25 C 0.1202(2) 0.6563(5) 0.05236(19) 0.0391(15) Uani 1 d . .
H25C H 0.1417 0.614 0.041 0.059 Uiso 1 calc . .
H25B H 0.131 0.7292 0.0578 0.059 Uiso 1 calc . .
H25A H 0.092 0.6568 0.0304 0.059 Uiso 1 calc . .
C26 C 0.23953(18) 0.3789(5) 0.18669(19) 0.0299(14) Uani 1 d . .
H26 H 0.2226 0.3209 0.1683 0.036 Uiso 1 calc . .
C27 C 0.2393(2) 0.3570(5) 0.2351(2) 0.0426(17) Uani 1 d . .
H27C H 0.2088 0.354 0.2387 0.064 Uiso 1 calc . .
H27B H 0.2551 0.4139 0.2538 0.064 Uiso 1 calc . .
H27A H 0.2539 0.289 0.2441 0.064 Uiso 1 calc . .
C28 C 0.28681(19) 0.3757(5) 0.1803(2) 0.0435(17) Uani 1 d . .
H28C H 0.3053 0.4232 0.2018 0.065 Uiso 1 calc . .
H28B H 0.2872 0.3988 0.15 0.065 Uiso 1 calc . .
H28A H 0.2982 0.303 0.1849 0.065 Uiso 1 calc . .
C29 C -0.00894(16) 0.3702(4) 0.12597(17) 0.0179(11) Uani 1 d . .
C30 C -0.03609(17) 0.2979(4) 0.14150(17) 0.0212(12) Uani 1 d . .
C31 C -0.08000(18) 0.2873(4) 0.11924(18) 0.0256(13) Uani 1 d . .
H31 H -0.0983 0.2384 0.1302 0.031 Uiso 1 calc . .
C32 C -0.09785(17) 0.3461(5) 0.08147(18) 0.0254(13) Uani 1 d . .
C33 C -0.07012(17) 0.4145(4) 0.06559(18) 0.0246(13) Uani 1 d . .
H33 H -0.0818 0.4556 0.0398 0.03 Uiso 1 calc . .
C34 C -0.02576(17) 0.4251(4) 0.08612(17) 0.0198(12) Uani 1 d . .
C35 C -0.01930(19) 0.2326(5) 0.18284(19) 0.0319(14) Uani 1 d . .
H35C H -0.0346 0.1641 0.1799 0.048 Uiso 1 calc . .
H35B H -0.0248 0.2705 0.2088 0.048 Uiso 1 calc . .
H35A H 0.0124 0.2207 0.1866 0.048 Uiso 1 calc . .
C36 C -0.14552(17) 0.3342(6) 0.05812(19) 0.0392(15) Uani 1 d . .
H36C H -0.1485 0.2766 0.0363 0.059 Uiso 1 calc . .
H36B H -0.1561 0.4006 0.0429 0.059 Uiso 1 calc . .
H36A H -0.163 0.3176 0.08 0.059 Uiso 1 calc . .
C37 C 0.00329(18) 0.4947(4) 0.06526(19) 0.0294(13) Uani 1 d . .
H37C H -0.0145 0.5506 0.0478 0.044 Uiso 1 calc . .
H37B H 0.0172 0.4518 0.0457 0.044 Uiso 1 calc . .
H37A H 0.0261 0.527 0.0886 0.044 Uiso 1 calc . .
C38 C 0.13406(15) 0.4221(4) 0.25890(17) 0.0185(12) Uani 1 d . .
C39 C 0.14850(16) 0.3373(4) 0.28818(17) 0.0221(12) Uani 1 d . .
C40 C 0.17888(17) 0.3569(5) 0.32777(18) 0.0263(13) Uani 1 d . .
H40 H 0.1884 0.2995 0.3476 0.032 Uiso 1 calc . .
C41 C 0.19569(17) 0.4568(5) 0.33921(19) 0.0282(14) Uani 1 d . .
C42 C 0.18112(17) 0.5392(5) 0.30970(19) 0.0280(14) Uani 1 d . .
H42 H 0.1925 0.6084 0.317 0.034 Uiso 1 calc . .
C43 C 0.15054(17) 0.5244(4) 0.26990(17) 0.0211(12) Uani 1 d . .
C44 C 0.1319(2) 0.2264(4) 0.2767(2) 0.0335(15) Uani 1 d . .
H44C H 0.1381 0.1824 0.3036 0.05 Uiso 1 calc . .
H44B H 0.1467 0.1963 0.2546 0.05 Uiso 1 calc . .
H44A H 0.1 0.2283 0.2644 0.05 Uiso 1 calc . .
C45 C 0.2295(2) 0.4739(6) 0.3826(2) 0.0449(18) Uani 1 d . .
H45C H 0.2513 0.4164 0.3868 0.067 Uiso 1 calc . .
H45B H 0.2147 0.4742 0.4074 0.067 Uiso 1 calc . .
H45A H 0.2444 0.5421 0.3815 0.067 Uiso 1 calc . .
C46 C 0.13671(18) 0.6158(4) 0.23851(18) 0.0274(13) Uani 1 d . .
H46C H 0.1052 0.6298 0.2356 0.041 Uiso 1 calc . .
H46B H 0.1422 0.5981 0.2093 0.041 Uiso 1 calc . .
H46A H 0.1537 0.6792 0.2502 0.041 Uiso 1 calc . .
C47 C -0.1096(2) 0.7139(5) 0.1240(2) 0.0426(17) Uani 1 d . .
C48 C -0.1035(2) 0.7485(5) 0.1677(2) 0.0471(18) Uani 1 d . .
H48 H -0.1282 0.772 0.1784 0.057 Uiso 1 calc . .
C49 C -0.0625(2) 0.7496(5) 0.1957(2) 0.0484(18) Uani 1 d . .
H49 H -0.0591 0.7739 0.2255 0.058 Uiso 1 calc . .
C50 C -0.0266(2) 0.7157(5) 0.1810(3) 0.0456(18) Uani 1 d . .
H50 H 0.0017 0.7146 0.2006 0.055 Uiso 1 calc . .
C51 C -0.0317(2) 0.6832(5) 0.1376(2) 0.0445(17) Uani 1 d . .
H51 H -0.0067 0.6613 0.127 0.053 Uiso 1 calc . .
C52 C -0.0728(2) 0.6821(5) 0.1094(2) 0.0404(16) Uani 1 d . .
H52 H -0.0759 0.6593 0.0795 0.048 Uiso 1 calc . .
C53 C -0.1545(2) 0.7107(7) 0.0934(3) 0.070(2) Uani 1 d . .
H53C H -0.1625 0.7819 0.0815 0.106 Uiso 1 calc . .
H53B H -0.1762 0.6865 0.11 0.106 Uiso 1 calc . .
H53A H -0.1542 0.6616 0.0689 0.106 Uiso 1 calc . .
C54 C 0.2876(2) 0.5846(6) 0.0534(2) 0.042(3) Uiso 0.686(10) d A 1
C55 C 0.3195(3) 0.5711(7) 0.0925(2) 0.060(3) Uiso 0.686(10) d A 1
H55 H 0.3156 0.6022 0.1194 0.072 Uiso 0.686(10) calc A 1
C56 C 0.3571(2) 0.5119(7) 0.0922(2) 0.078(4) Uiso 0.686(10) d A 1
H56 H 0.3789 0.5027 0.1189 0.094 Uiso 0.686(10) calc A 1
C57 C 0.3629(2) 0.4663(7) 0.0529(3) 0.092(5) Uiso 0.686(10) d A 1
H57 H 0.3886 0.4259 0.0527 0.111 Uiso 0.686(10) calc A 1
C58 C 0.3310(3) 0.4799(7) 0.0138(2) 0.087(5) Uiso 0.686(10) d A 1
H58 H 0.3349 0.4487 -0.0131 0.104 Uiso 0.686(10) calc A 1
C59 C 0.2934(2) 0.5390(7) 0.0140(2) 0.062(4) Uiso 0.686(10) d A 1
H59 H 0.2716 0.5483 -0.0127 0.075 Uiso 0.686(10) calc A 1
C60 C 0.2480(4) 0.6526(10) 0.0524(4) 0.063(4) Uiso 0.686(10) d A 1
H60A H 0.2293 0.6528 0.0223 0.094 Uiso 0.343(5) calc A 1
H60B H 0.2313 0.6242 0.0733 0.094 Uiso 0.343(5) calc A 1
H60C H 0.2574 0.7253 0.061 0.094 Uiso 0.343(5) calc A 1
H60D H 0.2494 0.682 0.0821 0.094 Uiso 0.343(5) calc A 1
H60E H 0.2474 0.7107 0.0311 0.094 Uiso 0.343(5) calc A 1
H60F H 0.2212 0.6096 0.0433 0.094 Uiso 0.343(5) calc A 1
C54A C 0.3306(5) 0.5441(16) 0.0390(6) 0.070(9) Uiso 0.314(10) d A 2
C55A C 0.3321(5) 0.5472(15) 0.0844(5) 0.067(8) Uiso 0.314(10) d A 2
H55A H 0.357 0.5197 0.1049 0.08 Uiso 0.314(10) calc A 2
C56A C 0.2972(6) 0.5907(15) 0.0997(4) 0.051(7) Uiso 0.314(10) d A 2
H56A H 0.2982 0.5928 0.1307 0.062 Uiso 0.314(10) calc A 2
C57A C 0.2608(5) 0.6310(15) 0.0696(6) 0.092(12) Uiso 0.314(10) d A 2
H57A H 0.2369 0.6607 0.0801 0.11 Uiso 0.314(10) calc A 2
C58A C 0.2593(5) 0.6279(16) 0.0242(6) 0.082(10) Uiso 0.314(10) d A 2
H58A H 0.2344 0.6554 0.0037 0.098 Uiso 0.314(10) calc A 2
C59A C 0.2942(7) 0.5844(17) 0.0089(4) 0.094(11) Uiso 0.314(10) d A 2
H59A H 0.2931 0.5823 -0.0221 0.113 Uiso 0.314(10) calc A 2
C60A C 0.3670(12) 0.485(3) 0.0278(16) 0.160(19) Uiso 0.314(10) d A 2
H60G H 0.3639 0.4861 -0.0046 0.24 Uiso 0.157(5) calc A 2
H60H H 0.395 0.5184 0.0423 0.24 Uiso 0.157(5) calc A 2
H60I H 0.3664 0.4117 0.038 0.24 Uiso 0.157(5) calc A 2
H60J H 0.3863 0.4581 0.055 0.24 Uiso 0.157(5) calc A 2
H60K H 0.3552 0.4258 0.0082 0.24 Uiso 0.157(5) calc A 2
H60L H 0.3838 0.5325 0.0125 0.24 Uiso 0.157(5) calc A 2
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 0 '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 0.006 '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'
In In -0.7276 1.31 '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
17 -16 1 0.0645
21 -9 -34 0.0537
-3 -2 -41 0.0399
-40 1 -8 0.0437
-2 -9 37 0.042
8 -1 40 0.0153
-10 2 43 0.018
14 11 28 0.0266
43 -1 -19 0.0367
36 7 -24 0.0418
-39 8 1 0.0433
-27 7 -23 0.0404
11 1 -43 0.0397
28 -2 -38 0.0403
-43 0 17 0.0477
42 0 4 0.0332
-22 -15 15 0.075
9 -10 31 0.0367
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
N3 In N2 129.78(17) . .
N3 In N6 74.67(16) . .
N2 In N6 109.60(16) . .
N3 In N1 110.97(16) . .
N2 In N1 103.12(16) . .
N6 In N1 130.10(17) . .
N5 K N4 95.35(12) 2 .
N5 K C30 110.46(14) 2 .
N4 K C30 57.38(13) . .
N5 K C50 107.37(17) 2 .
N4 K C50 79.43(15) . .
C30 K C50 123.84(17) . .
N5 K C38 44.59(13) 2 2
N4 K C38 134.49(13) . 2
C30 K C38 109.96(14) . 2
C50 K C38 126.13(17) . 2
N5 K C51 132.50(16) 2 .
N4 K C51 76.67(16) . .
C30 K C51 104.06(16) . .
C50 K C51 25.34(17) . .
C38 K C51 143.12(16) 2 .
N5 K C29 125.69(13) 2 .
N4 K C29 43.01(12) . .
C30 K C29 25.92(13) . .
C50 K C29 97.93(17) . .
C38 K C29 135.86(14) 2 .
C51 K C29 79.07(15) . .
N5 K C31 116.37(14) 2 .
N4 K C31 82.35(13) . .
C30 K C31 25.40(13) . .
C50 K C31 133.79(18) . .
C38 K C31 96.46(14) 2 .
C51 K C31 108.91(16) . .
C29 K C31 44.13(13) . .
N5 K C43 57.70(13) 2 2
N4 K C43 152.91(13) . 2
C30 K C43 130.51(14) . 2
C50 K C43 104.57(16) . 2
C38 K C43 25.04(13) 2 2
C51 K C43 118.21(15) . 2
C29 K C43 154.76(13) . 2
C31 K C43 110.67(13) . 2
N5 K C49 96.13(16) 2 .
N4 K C49 102.02(16) . .
C30 K C49 146.84(16) . .
C50 K C49 24.39(16) . .
C38 K C49 102.84(16) 2 .
C51 K C49 43.00(17) . .
C29 K C49 121.18(16) . .
C31 K C49 146.83(17) . .
C43 K C49 80.27(15) 2 .
N5 K C52 144.57(15) 2 .
N4 K C52 96.34(14) . .
C30 K C52 104.01(15) . .
C50 K C52 43.06(18) . .
C38 K C52 128.51(15) 2 .
C51 K C52 24.10(16) . .
C29 K C52 84.02(14) . .
C31 K C52 98.30(15) . .
C43 K C52 104.72(14) 2 .
C49 K C52 48.69(17) . .
N5 K C39 61.66(12) 2 2
N4 K C39 130.73(13) . 2
C30 K C39 88.76(13) . 2
C50 K C39 146.48(16) . 2
C38 K C39 23.93(13) 2 2
C51 K C39 151.44(16) . 2
C29 K C39 114.25(13) . 2
C31 K C39 72.69(13) . 2
C43 K C39 42.05(13) 2 2
C49 K C39 122.09(16) . 2
C52 K C39 128.32(15) . 2
O Si1 N1 108.5(2) . .
O Si1 C14 108.1(2) . .
N1 Si1 C14 111.3(2) . .
O Si1 C13 107.6(2) . .
N1 Si1 C13 112.4(3) . .
C14 Si1 C13 108.8(3) . .
O Si2 N2 108.8(2) . .
O Si2 C16 107.3(2) . .
N2 Si2 C16 114.2(2) . .
O Si2 C15 108.2(2) . .
N2 Si2 C15 112.4(2) . .
C16 Si2 C15 105.8(3) . .
Si2 O Si1 137.8(2) . .
C1 N1 Si1 121.0(3) . .
C1 N1 In 124.1(3) . .
Si1 N1 In 114.8(2) . .
C17 N2 Si2 119.2(3) . .
C17 N2 In 123.7(3) . .
Si2 N2 In 117.0(2) . .
N4 N3 C29 106.3(4) . .
N4 N3 In 114.3(3) . .
C29 N3 In 135.8(3) . .
N5 N4 N3 118.2(4) . .
N5 N4 K 130.5(3) . .
N3 N4 K 111.1(3) . .
N4 N5 N6 118.5(4) . .
N4 N5 K 128.9(3) . 2
N6 N5 K 110.7(3) . 2
N5 N6 C38 108.6(4) . .
N5 N6 In 114.3(3) . .
C38 N6 In 137.2(3) . .
C6 C1 C2 118.3(5) . .
C6 C1 N1 120.7(5) . .
C2 C1 N1 120.9(5) . .
C3 C2 C1 119.4(5) . .
C3 C2 C7 118.6(5) . .
C1 C2 C7 122.0(5) . .
C4 C3 C2 122.1(6) . .
C4 C3 H3 119 . .
C2 C3 H3 119 . .
C5 C4 C3 118.2(6) . .
C5 C4 H4 120.9 . .
C3 C4 H4 120.9 . .
C6 C5 C4 122.6(6) . .
C6 C5 H5 118.7 . .
C4 C5 H5 118.7 . .
C5 C6 C1 119.4(5) . .
C5 C6 C10 117.8(5) . .
C1 C6 C10 122.8(5) . .
C2 C7 C9 113.9(5) . .
C2 C7 C8 110.6(5) . .
C9 C7 C8 107.8(5) . .
C2 C7 H7 108.1 . .
C9 C7 H7 108.1 . .
C8 C7 H7 108.1 . .
C7 C8 H8C 109.5 . .
C7 C8 H8B 109.5 . .
H8C C8 H8B 109.5 . .
C7 C8 H8A 109.5 . .
H8C C8 H8A 109.5 . .
H8B C8 H8A 109.5 . .
C7 C9 H9C 109.5 . .
C7 C9 H9B 109.5 . .
H9C C9 H9B 109.5 . .
C7 C9 H9A 109.5 . .
H9C C9 H9A 109.5 . .
H9B C9 H9A 109.5 . .
C6 C10 C11 111.3(5) . .
C6 C10 C12 111.8(5) . .
C11 C10 C12 108.9(5) . .
C6 C10 H10 108.2 . .
C11 C10 H10 108.2 . .
C12 C10 H10 108.2 . .
C10 C11 H11C 109.5 . .
C10 C11 H11B 109.5 . .
H11C C11 H11B 109.5 . .
C10 C11 H11A 109.5 . .
H11C C11 H11A 109.5 . .
H11B C11 H11A 109.5 . .
C10 C12 H12C 109.5 . .
C10 C12 H12B 109.5 . .
H12C C12 H12B 109.5 . .
C10 C12 H12A 109.5 . .
H12C C12 H12A 109.5 . .
H12B C12 H12A 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 . .
C18 C17 C22 118.1(5) . .
C18 C17 N2 121.7(5) . .
C22 C17 N2 120.2(5) . .
C19 C18 C17 119.7(5) . .
C19 C18 C23 116.8(5) . .
C17 C18 C23 123.5(5) . .
C20 C19 C18 122.4(5) . .
C20 C19 H19 118.8 . .
C18 C19 H19 118.8 . .
C19 C20 C21 118.0(5) . .
C19 C20 H20 121 . .
C21 C20 H20 121 . .
C22 C21 C20 122.4(5) . .
C22 C21 H21 118.8 . .
C20 C21 H21 118.8 . .
C21 C22 C17 119.4(5) . .
C21 C22 C26 117.9(5) . .
C17 C22 C26 122.7(5) . .
C18 C23 C24 111.8(4) . .
C18 C23 C25 110.2(4) . .
C24 C23 C25 109.8(5) . .
C18 C23 H23 108.3 . .
C24 C23 H23 108.3 . .
C25 C23 H23 108.3 . .
C23 C24 H24C 109.5 . .
C23 C24 H24B 109.5 . .
H24C C24 H24B 109.5 . .
C23 C24 H24A 109.5 . .
H24C C24 H24A 109.5 . .
H24B C24 H24A 109.5 . .
C23 C25 H25C 109.5 . .
C23 C25 H25B 109.5 . .
H25C C25 H25B 109.5 . .
C23 C25 H25A 109.5 . .
H25C C25 H25A 109.5 . .
H25B C25 H25A 109.5 . .
C27 C26 C28 109.8(5) . .
C27 C26 C22 111.1(5) . .
C28 C26 C22 112.1(5) . .
C27 C26 H26 107.9 . .
C28 C26 H26 107.9 . .
C22 C26 H26 107.9 . .
C26 C27 H27C 109.5 . .
C26 C27 H27B 109.5 . .
H27C C27 H27B 109.5 . .
C26 C27 H27A 109.5 . .
H27C C27 H27A 109.5 . .
H27B C27 H27A 109.5 . .
C26 C28 H28C 109.5 . .
C26 C28 H28B 109.5 . .
H28C C28 H28B 109.5 . .
C26 C28 H28A 109.5 . .
H28C C28 H28A 109.5 . .
H28B C28 H28A 109.5 . .
C30 C29 C34 119.0(5) . .
C30 C29 N3 120.1(5) . .
C34 C29 N3 120.8(5) . .
C30 C29 K 69.9(3) . .
C34 C29 K 97.6(3) . .
N3 C29 K 98.8(3) . .
C31 C30 C29 119.7(5) . .
C31 C30 C35 118.7(5) . .
C29 C30 C35 121.5(5) . .
C31 C30 K 86.7(3) . .
C29 C30 K 84.2(3) . .
C35 C30 K 97.7(3) . .
C32 C31 C30 121.8(5) . .
C32 C31 K 95.1(3) . .
C30 C31 K 67.9(3) . .
C32 C31 H31 119.1 . .
C30 C31 H31 119.1 . .
K C31 H31 107.2 . .
C33 C32 C31 117.7(5) . .
C33 C32 C36 121.3(5) . .
C31 C32 C36 121.0(5) . .
C32 C33 C34 122.2(5) . .
C32 C33 H33 118.9 . .
C34 C33 H33 118.9 . .
C33 C34 C29 119.2(5) . .
C33 C34 C37 119.5(5) . .
C29 C34 C37 121.3(5) . .
C30 C35 K 57.3(3) . .
C30 C35 H35C 109.5 . .
K C35 H35C 128.1 . .
C30 C35 H35B 109.5 . .
K C35 H35B 52.2 . .
H35C C35 H35B 109.5 . .
C30 C35 H35A 109.5 . .
K C35 H35A 122.4 . .
H35C C35 H35A 109.5 . .
H35B C35 H35A 109.5 . .
C32 C36 H36C 109.5 . .
C32 C36 H36B 109.5 . .
H36C C36 H36B 109.5 . .
C32 C36 H36A 109.5 . .
H36C C36 H36A 109.5 . .
H36B C36 H36A 109.5 . .
C34 C37 H37C 109.5 . .
C34 C37 H37B 109.5 . .
H37C C37 H37B 109.5 . .
C34 C37 H37A 109.5 . .
H37C C37 H37A 109.5 . .
H37B C37 H37A 109.5 . .
C43 C38 C39 119.8(5) . .
C43 C38 N6 120.2(5) . .
C39 C38 N6 120.0(5) . .
C43 C38 K 83.1(3) . 2
C39 C38 K 90.9(3) . 2
N6 C38 K 94.2(3) . 2
C40 C39 C38 119.1(5) . .
C40 C39 C44 120.1(5) . .
C38 C39 C44 120.7(5) . .
C40 C39 K 95.7(3) . 2
C38 C39 K 65.1(3) . 2
C44 C39 K 109.3(3) . 2
C41 C40 C39 122.1(5) . .
C41 C40 H40 118.9 . .
C39 C40 H40 118.9 . .
C40 C41 C42 117.7(5) . .
C40 C41 C45 120.2(5) . .
C42 C41 C45 122.1(5) . .
C43 C42 C41 122.6(5) . .
C43 C42 H42 118.7 . .
C41 C42 H42 118.7 . .
C42 C43 C38 118.6(5) . .
C42 C43 C46 120.5(5) . .
C38 C43 C46 120.8(5) . .
C42 C43 K 96.4(3) . 2
C38 C43 K 71.8(3) . 2
C46 C43 K 103.2(3) . 2
C39 C44 H44C 109.5 . .
C39 C44 H44B 109.5 . .
H44C C44 H44B 109.5 . .
C39 C44 H44A 109.5 . .
H44C C44 H44A 109.5 . .
H44B C44 H44A 109.5 . .
C41 C45 H45C 109.5 . .
C41 C45 H45B 109.5 . .
H45C C45 H45B 109.5 . .
C41 C45 H45A 109.5 . .
H45C C45 H45A 109.5 . .
H45B C45 H45A 109.5 . .
C43 C46 H46C 109.5 . .
C43 C46 H46B 109.5 . .
H46C C46 H46B 109.5 . .
C43 C46 H46A 109.5 . .
H46C C46 H46A 109.5 . .
H46B C46 H46A 109.5 . .
C52 C47 C48 117.6(6) . .
C52 C47 C53 120.8(7) . .
C48 C47 C53 121.7(6) . .
C52 C47 K 71.8(4) . .
C48 C47 K 77.0(4) . .
C53 C47 K 121.3(5) . .
C49 C48 C47 121.5(6) . .
C49 C48 K 70.6(4) . .
C47 C48 K 80.2(4) . .
C49 C48 H48 119.3 . .
C47 C48 H48 119.3 . .
K C48 H48 120.9 . .
C50 C49 C48 120.0(7) . .
C50 C49 K 70.2(4) . .
C48 C49 K 86.2(4) . .
C50 C49 H49 120 . .
C48 C49 H49 120 . .
K C49 H49 113.9 . .
C49 C50 C51 119.6(7) . .
C49 C50 K 85.4(4) . .
C51 C50 K 79.2(4) . .
C49 C50 H50 120.2 . .
C51 C50 H50 120.2 . .
K C50 H50 105.4 . .
C50 C51 C52 120.4(6) . .
C50 C51 K 75.5(4) . .
C52 C51 K 86.3(4) . .
C50 C51 H51 119.8 . .
C52 C51 H51 119.8 . .
K C51 H51 108.5 . .
C51 C52 C47 120.9(6) . .
C51 C52 K 69.6(4) . .
C47 C52 K 85.2(4) . .
C51 C52 H52 119.5 . .
C47 C52 H52 119.5 . .
K C52 H52 116 . .
C47 C53 H53C 109.5 . .
C47 C53 H53B 109.5 . .
H53C C53 H53B 109.5 . .
C47 C53 H53A 109.5 . .
H53C C53 H53A 109.5 . .
H53B C53 H53A 109.5 . .
C55 C54 C59 120 . .
C55 C54 C60 120.9(7) . .
C59 C54 C60 119.1(7) . .
C54 C55 C56 120 . .
C54 C55 H55 120 . .
C56 C55 H55 120 . .
C57 C56 C55 120 . .
C57 C56 H56 120 . .
C55 C56 H56 120 . .
C56 C57 C58 120 . .
C56 C57 H57 120 . .
C58 C57 H57 120 . .
C59 C58 C57 120 . .
C59 C58 H58 120 . .
C57 C58 H58 120 . .
C58 C59 C54 120 . .
C58 C59 H59 120 . .
C54 C59 H59 120 . .
C54 C60 H60A 109.5 . .
C54 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C54 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C54 C60 H60D 109.5 . .
H60A C60 H60D 141.1 . .
H60B C60 H60D 56.3 . .
H60C C60 H60D 56.3 . .
C54 C60 H60E 109.5 . .
H60A C60 H60E 56.3 . .
H60B C60 H60E 141.1 . .
H60C C60 H60E 56.3 . .
H60D C60 H60E 109.5 . .
C54 C60 H60F 109.5 . .
H60A C60 H60F 56.3 . .
H60B C60 H60F 56.3 . .
H60C C60 H60F 141.1 . .
H60D C60 H60F 109.5 . .
H60E C60 H60F 109.5 . .
C55A C54A C59A 120 . .
C55A C54A C60A 114(2) . .
C59A C54A C60A 126(2) . .
C54A C55A C56A 120 . .
C54A C55A H55A 120 . .
C56A C55A H55A 120 . .
C55A C56A C57A 120 . .
C55A C56A H56A 120 . .
C57A C56A H56A 120 . .
C56A C57A C58A 120 . .
C56A C57A H57A 120 . .
C58A C57A H57A 120 . .
C59A C58A C57A 120 . .
C59A C58A H58A 120 . .
C57A C58A H58A 120 . .
C58A C59A C54A 120 . .
C58A C59A H59A 120 . .
C54A C59A H59A 120 . .
C54A C60A H60G 109.5 . .
C54A C60A H60H 109.5 . .
H60G C60A H60H 109.5 . .
C54A C60A H60I 109.5 . .
H60G C60A H60I 109.5 . .
H60H C60A H60I 109.5 . .
C54A C60A H60J 109.5 . .
H60G C60A H60J 141.1 . .
H60H C60A H60J 56.3 . .
H60I C60A H60J 56.3 . .
C54A C60A H60K 109.5 . .
H60G C60A H60K 56.3 . .
H60H C60A H60K 141.1 . .
H60I C60A H60K 56.3 . .
H60J C60A H60K 109.5 . .
C54A C60A H60L 109.5 . .
H60G C60A H60L 56.3 . .
H60H C60A H60L 56.3 . .
H60I C60A H60L 141.1 . .
H60J C60A H60L 109.5 . .
H60K C60A H60L 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In N3 2.127(4) .
In N2 2.134(4) .
In N6 2.140(4) .
In N1 2.143(4) .
K N5 2.824(5) 2
K N4 2.947(4) .
K C30 3.006(5) .
K C50 3.109(6) .
K C38 3.144(5) 2
K C51 3.155(6) .
K C29 3.184(5) .
K C31 3.239(5) .
K C43 3.285(5) 2
K C49 3.294(6) .
K C52 3.359(6) .
K C39 3.465(5) 2
Si1 O 1.644(4) .
Si1 N1 1.706(4) .
Si1 C14 1.855(6) .
Si1 C13 1.872(6) .
Si2 O 1.635(4) .
Si2 N2 1.718(4) .
Si2 C16 1.859(6) .
Si2 C15 1.861(6) .
N1 C1 1.435(6) .
N2 C17 1.439(6) .
N3 N4 1.391(6) .
N3 C29 1.430(6) .
N4 N5 1.273(6) .
N5 N6 1.376(6) .
N5 K 2.824(5) 2
N6 C38 1.436(6) .
C1 C6 1.421(7) .
C1 C2 1.422(8) .
C2 C3 1.390(8) .
C2 C7 1.520(8) .
C3 C4 1.380(9) .
C3 H3 0.95 .
C4 C5 1.380(9) .
C4 H4 0.95 .
C5 C6 1.379(7) .
C5 H5 0.95 .
C6 C10 1.512(8) .
C7 C9 1.531(8) .
C7 C8 1.539(8) .
C7 H7 1 .
C8 H8C 0.98 .
C8 H8B 0.98 .
C8 H8A 0.98 .
C9 H9C 0.98 .
C9 H9B 0.98 .
C9 H9A 0.98 .
C10 C11 1.529(7) .
C10 C12 1.535(8) .
C10 H10 1 .
C11 H11C 0.98 .
C11 H11B 0.98 .
C11 H11A 0.98 .
C12 H12C 0.98 .
C12 H12B 0.98 .
C12 H12A 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 1.412(7) .
C17 C22 1.418(7) .
C18 C19 1.398(7) .
C18 C23 1.511(7) .
C19 C20 1.366(7) .
C19 H19 0.95 .
C20 C21 1.387(8) .
C20 H20 0.95 .
C21 C22 1.387(8) .
C21 H21 0.95 .
C22 C26 1.529(8) .
C23 C24 1.524(7) .
C23 C25 1.533(7) .
C23 H23 1 .
C24 H24C 0.98 .
C24 H24B 0.98 .
C24 H24A 0.98 .
C25 H25C 0.98 .
C25 H25B 0.98 .
C25 H25A 0.98 .
C26 C27 1.521(8) .
C26 C28 1.529(8) .
C26 H26 1 .
C27 H27C 0.98 .
C27 H27B 0.98 .
C27 H27A 0.98 .
C28 H28C 0.98 .
C28 H28B 0.98 .
C28 H28A 0.98 .
C29 C30 1.399(7) .
C29 C34 1.405(7) .
C30 C31 1.392(7) .
C30 C35 1.509(7) .
C31 C32 1.387(8) .
C31 H31 0.95 .
C32 C33 1.385(7) .
C32 C36 1.505(7) .
C33 C34 1.391(7) .
C33 H33 0.95 .
C34 C37 1.503(7) .
C35 H35C 0.98 .
C35 H35B 0.98 .
C35 H35A 0.98 .
C36 H36C 0.98 .
C36 H36B 0.98 .
C36 H36A 0.98 .
C37 H37C 0.98 .
C37 H37B 0.98 .
C37 H37A 0.98 .
C38 C43 1.401(7) .
C38 C39 1.405(7) .
C38 K 3.144(5) 2
C39 C40 1.389(7) .
C39 C44 1.504(7) .
C39 K 3.465(5) 2
C40 C41 1.379(8) .
C40 H40 0.95 .
C41 C42 1.387(8) .
C41 C45 1.521(8) .
C42 C43 1.387(7) .
C42 H42 0.95 .
C43 C46 1.504(7) .
C43 K 3.285(5) 2
C44 H44C 0.98 .
C44 H44B 0.98 .
C44 H44A 0.98 .
C45 H45C 0.98 .
C45 H45B 0.98 .
C45 H45A 0.98 .
C46 H46C 0.98 .
C46 H46B 0.98 .
C46 H46A 0.98 .
C47 C52 1.382(8) .
C47 C48 1.386(9) .
C47 C53 1.501(9) .
C48 C49 1.373(9) .
C48 H48 0.95 .
C49 C50 1.365(9) .
C49 H49 0.95 .
C50 C51 1.374(9) .
C50 H50 0.95 .
C51 C52 1.375(9) .
C51 H51 0.95 .
C52 H52 0.95 .
C53 H53C 0.98 .
C53 H53B 0.98 .
C53 H53A 0.98 .
C54 C55 1.39 .
C54 C59 1.39 .
C54 C60 1.496(12) .
C55 C56 1.39 .
C55 H55 0.95 .
C56 C57 1.39 .
C56 H56 0.95 .
C57 C58 1.39 .
C57 H57 0.95 .
C58 C59 1.39 .
C58 H58 0.95 .
C59 H59 0.95 .
C60 H60A 0.98 .
C60 H60B 0.98 .
C60 H60C 0.98 .
C60 H60D 0.98 .
C60 H60E 0.98 .
C60 H60F 0.98 .
C54A C55A 1.39 .
C54A C59A 1.39 .
C54A C60A 1.46(2) .
C55A C56A 1.39 .
C55A H55A 0.95 .
C56A C57A 1.39 .
C56A H56A 0.95 .
C57A C58A 1.39 .
C57A H57A 0.95 .
C58A C59A 1.39 .
C58A H58A 0.95 .
C59A H59A 0.95 .
C60A H60G 0.98 .
C60A H60H 0.98 .
C60A H60I 0.98 .
C60A H60J 0.98 .
C60A H60K 0.98 .
C60A H60L 0.98 .
