# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

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

data_1-(THF)3
_database_code_depnum_ccdc_archive 'CCDC 1863650'
_audit_update_record             
;
2018-08-23 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;

_audit_creation_date             2018-05-04T10:12:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C80 H140 K4 N4 O8 Si4'
_chemical_formula_sum            'C80 H140 K4 N4 O8 Si4'
_chemical_formula_weight         1554.71

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.2292(4)
_cell_length_b                   21.1408(4)
_cell_length_c                   24.5871(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.4269(16)
_cell_angle_gamma                90
_cell_volume                     8947.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    119.99(10)
_cell_measurement_reflns_used    17521
_cell_measurement_theta_min      3.608
_cell_measurement_theta_max      29.033
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.312
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.163
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3376
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
14 20 15 0.0901
-1 -14 30 0.1551
17 -14 16 0.0867
9 6 31 0.1138
-23 -6 -8 0.0793
-18 14 -16 0.0936
-14 24 0 0.0881
-12 -25 -3 0.0792
3 -30 -2 0.0716
3 12 31 0.1224
-4 8 33 0.1381
-15 0 28 0.1496
-23 9 -2 0.0941
-8 -26 -13 0.0767
13 -1 -30 0.143
19 4 -23 0.1202
22 11 -9 0.1023
9 -25 -15 0.0841
23 9 1 0.0969
21 -13 -11 0.074
14 15 22 0.1038
-20 -8 -16 0.0886
16 23 -4 0.0926
-6 25 -16 0.0993
-7 -8 -31 0.1483
17 -22 0 0.0765
-17 -18 -12 0.0847
-23 3 11 0.1092
-22 -13 -2 0.0895
4 28 8 0.0893
16 22 4 0.0932
2 30 2 0.087
-9 27 8 0.0936
-7 22 21 0.1059
18 4 21 0.0981
7 17 -27 0.1225
22 -11 2 0.0769
-5 19 26 0.1163
-22 12 4 0.0923
15 19 -18 0.109
0 0 35 0.1349
14 -2 27 0.1087
11 -22 17 0.0995
9 -7 31 0.125
12 -25 -4 0.0703
7 27 -10 0.0917


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.304
_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_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      119.99(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1712
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0153517
_diffrn_orient_matrix_ub_12      -0.0270882
_diffrn_orient_matrix_ub_13      0.0136753
_diffrn_orient_matrix_ub_21      0.012209
_diffrn_orient_matrix_ub_22      -0.012185
_diffrn_orient_matrix_ub_23      -0.0251122
_diffrn_orient_matrix_ub_31      0.0362094
_diffrn_orient_matrix_ub_32      0.0156232
_diffrn_orient_matrix_ub_33      0.0040812
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.045
_diffrn_reflns_number            46580
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.3607
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        26.3154
_diffrn_measured_fraction_theta_full 0.9972
_diffrn_measured_fraction_theta_max 0.9972
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_number_total             18252
_reflns_number_gt                13915
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0403P)²+5.5457P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         18252
_refine_ls_number_parameters     935
_refine_ls_number_restraints     2
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1123
_refine_ls_wR_factor_gt          0.1008
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.052

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'

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
K1 K 0.30643(3) 0.89638(2) 0.40327(2) 0.02601(11) Uani 1 d . .
K2 K 0.19121(3) 0.82223(2) 0.63456(2) 0.02255(10) Uani 1 d . .
K3 K 0.30482(3) 0.90131(2) 0.89780(2) 0.02554(11) Uani 1 d . .
K4 K 0.18355(3) 0.82767(2) 1.11738(2) 0.02598(11) Uani 1 d . .
Si1 Si 0.12784(3) 0.84701(3) 0.35628(2) 0.01765(12) Uani 1 d . .
Si2 Si 0.12885(3) 0.83814(3) 0.48417(2) 0.02185(13) Uani 1 d . .
Si3 Si 0.13962(3) 0.84749(3) 0.83224(2) 0.01862(12) Uani 1 d . .
Si4 Si 0.11926(3) 0.83248(3) 0.95888(2) 0.02441(14) Uani 1 d . .
O1 O 0.15769(8) 0.84967(7) 0.42134(5) 0.0202(3) Uani 1 d . .
O2 O 0.43796(9) 0.92766(9) 0.35724(6) 0.0408(4) Uani 1 d . .
O3 O 0.14306(12) 0.69681(8) 0.63000(7) 0.0477(5) Uani 1 d . .
O4 O 0.05269(10) 0.86660(10) 0.66121(7) 0.0488(5) Uani 1 d . .
O5 O 0.15604(8) 0.84874(7) 0.89914(5) 0.0233(3) Uani 1 d . .
O6 O 0.44466(9) 0.92400(9) 0.85943(6) 0.0394(4) Uani 1 d . .
O7 O 0.14049(12) 0.70648(8) 1.12265(8) 0.0493(5) Uani 1 d . .
O8 O 0.05101(10) 0.87386(9) 1.14684(6) 0.0445(5) Uani 1 d . .
N1 N 0.20071(10) 0.87194(8) 0.32039(6) 0.0197(4) Uani 1 d . .
N2 N 0.19750(9) 0.86124(8) 0.52945(6) 0.0205(4) Uani 1 d . .
N3 N 0.22038(10) 0.87405(8) 0.80612(6) 0.0193(4) Uani 1 d . .
N4 N 0.17951(10) 0.85574(9) 1.00925(7) 0.0241(4) Uani 1 d . .
C1 C 0.23854(11) 0.86874(9) 0.27322(7) 0.0180(4) Uani 1 d . .
C2 C 0.23896(11) 0.92226(9) 0.23705(8) 0.0192(4) Uani 1 d . .
C3 C 0.28459(12) 0.92227(10) 0.19157(8) 0.0225(4) Uani 1 d . .
H3 H 0.2845 0.9586 0.1688 0.027 Uiso 1 calc . .
C4 C 0.33032(13) 0.87061(11) 0.17846(8) 0.0276(5) Uani 1 d . .
H4 H 0.3617 0.8715 0.1476 0.033 Uiso 1 calc . .
C5 C 0.32863(12) 0.81762(10) 0.21189(8) 0.0257(5) Uani 1 d . .
H5 H 0.3587 0.7817 0.2029 0.031 Uiso 1 calc . .
C6 C 0.28445(12) 0.81515(10) 0.25811(8) 0.0215(4) Uani 1 d . .
C7 C 0.19398(12) 0.98100(10) 0.25185(8) 0.0214(4) Uani 1 d . .
H7 H 0.1493 0.9671 0.2736 0.026 Uiso 1 calc . .
C8 C 0.24537(13) 1.02408(10) 0.28827(9) 0.0298(5) Uani 1 d . .
H8A H 0.2636 1.0007 0.3207 0.045 Uiso 1 calc . .
H8B H 0.2153 1.0609 0.2992 0.045 Uiso 1 calc . .
H8C H 0.2901 1.0382 0.2681 0.045 Uiso 1 calc . .
C9 C 0.16069(14) 1.01817(11) 0.20286(9) 0.0339(5) Uani 1 d . .
H9A H 0.2029 1.0401 0.1851 0.051 Uiso 1 calc . .
H9B H 0.123 1.0492 0.2151 0.051 Uiso 1 calc . .
H9C H 0.1349 0.989 0.1769 0.051 Uiso 1 calc . .
C10 C 0.28783(13) 0.75636(10) 0.29376(9) 0.0270(5) Uani 1 d . .
H10 H 0.2583 0.7658 0.327 0.032 Uiso 1 calc . .
C11 C 0.24796(16) 0.70015(11) 0.26506(11) 0.0404(6) Uani 1 d . .
H11A H 0.1942 0.7114 0.2546 0.061 Uiso 1 calc . .
H11B H 0.2483 0.6637 0.2897 0.061 Uiso 1 calc . .
H11C H 0.2758 0.6893 0.2324 0.061 Uiso 1 calc . .
C12 C 0.37131(14) 0.73952(12) 0.31287(10) 0.0392(6) Uani 1 d . .
H12A H 0.4015 0.7288 0.2813 0.059 Uiso 1 calc . .
H12B H 0.3705 0.7032 0.3376 0.059 Uiso 1 calc . .
H12C H 0.3952 0.7758 0.3319 0.059 Uiso 1 calc . .
C13 C 0.03923(12) 0.89893(11) 0.35175(8) 0.0279(5) Uani 1 d . .
H13A H 0.0509 0.9395 0.3696 0.042 Uiso 1 calc . .
H13B H -0.0034 0.8781 0.3699 0.042 Uiso 1 calc . .
H13C H 0.024 0.9063 0.3134 0.042 Uiso 1 calc . .
C14 C 0.09316(13) 0.76429(10) 0.34195(9) 0.0306(5) Uani 1 d . .
H14A H 0.0802 0.7597 0.303 0.046 Uiso 1 calc . .
H14B H 0.0469 0.7558 0.3626 0.046 Uiso 1 calc . .
H14C H 0.1343 0.7342 0.3528 0.046 Uiso 1 calc . .
C15 C 0.03532(13) 0.88097(13) 0.49452(9) 0.0378(6) Uani 1 d . .
H15A H 0.0426 0.9263 0.4882 0.057 Uiso 1 calc . .
H15B H 0.0194 0.8743 0.5319 0.057 Uiso 1 calc . .
H15C H -0.005 0.8647 0.4689 0.057 Uiso 1 calc . .
C16 C 0.10176(15) 0.75209(12) 0.48941(10) 0.0386(6) Uani 1 d . .
H16A H 0.0557 0.7436 0.4658 0.058 Uiso 1 calc . .
H16B H 0.0904 0.7421 0.5272 0.058 Uiso 1 calc . .
H16C H 0.145 0.7259 0.478 0.058 Uiso 1 calc . .
C17 C 0.27202(12) 0.88160(10) 0.52345(7) 0.0188(4) Uani 1 d . .
C18 C 0.29019(12) 0.94826(10) 0.52312(7) 0.0202(4) Uani 1 d . .
C19 C 0.36631(13) 0.96816(10) 0.51757(8) 0.0257(5) Uani 1 d . .
H19 H 0.3771 1.0122 0.5177 0.031 Uiso 1 calc . .
C20 C 0.42711(13) 0.92595(11) 0.51190(9) 0.0284(5) Uani 1 d . .
H20 H 0.4785 0.9408 0.5074 0.034 Uiso 1 calc . .
C21 C 0.41122(12) 0.86156(11) 0.51287(8) 0.0252(5) Uani 1 d . .
H21 H 0.4525 0.8323 0.5092 0.03 Uiso 1 calc . .
C22 C 0.33602(12) 0.83892(10) 0.51905(8) 0.0205(4) Uani 1 d . .
C23 C 0.22496(13) 0.99581(10) 0.52756(8) 0.0264(5) Uani 1 d . .
H23 H 0.1858 0.977 0.5517 0.032 Uiso 1 calc . .
C24 C 0.25046(16) 1.05932(11) 0.55242(9) 0.0379(6) Uani 1 d . .
H24A H 0.2819 1.0518 0.586 0.057 Uiso 1 calc . .
H24B H 0.2045 1.0842 0.5607 0.057 Uiso 1 calc . .
H24C H 0.2814 1.0825 0.5265 0.057 Uiso 1 calc . .
C25 C 0.18376(14) 1.00817(11) 0.47182(9) 0.0336(5) Uani 1 d . .
H25A H 0.2202 1.0281 0.4475 0.05 Uiso 1 calc . .
H25B H 0.1393 1.0363 0.4764 0.05 Uiso 1 calc . .
H25C H 0.1656 0.968 0.456 0.05 Uiso 1 calc . .
C26 C 0.32125(13) 0.76797(10) 0.51840(8) 0.0249(5) Uani 1 d . .
H26 H 0.268 0.7611 0.5319 0.03 Uiso 1 calc . .
C27 C 0.32158(16) 0.74173(11) 0.46028(9) 0.0367(6) Uani 1 d . .
H27A H 0.2814 0.7631 0.4376 0.055 Uiso 1 calc . .
H27B H 0.311 0.6962 0.4609 0.055 Uiso 1 calc . .
H27C H 0.3725 0.7491 0.4452 0.055 Uiso 1 calc . .
C28 C 0.37780(15) 0.73090(11) 0.55590(9) 0.0344(5) Uani 1 d . .
H28A H 0.4305 0.7348 0.5427 0.052 Uiso 1 calc . .
H28B H 0.3626 0.6862 0.5561 0.052 Uiso 1 calc . .
H28C H 0.3765 0.7479 0.5929 0.052 Uiso 1 calc . .
C29 C 0.43990(14) 0.93323(12) 0.29953(9) 0.0333(5) Uani 1 d . .
H29A H 0.4408 0.9782 0.2885 0.04 Uiso 1 calc . .
H29B H 0.394 0.9125 0.2816 0.04 Uiso 1 calc . .
C30 C 0.51319(15) 0.90056(12) 0.28483(10) 0.0395(6) Uani 1 d . .
H30A H 0.5323 0.9169 0.2501 0.047 Uiso 1 calc . .
H30B H 0.5055 0.8543 0.2818 0.047 Uiso 1 calc . .
C31 C 0.56841(15) 0.91685(15) 0.33198(13) 0.0534(8) Uani 1 d . .
H31A H 0.6052 0.8817 0.3398 0.064 Uiso 1 calc . .
H31B H 0.5983 0.9556 0.3242 0.064 Uiso 1 calc . .
C32 C 0.51684(15) 0.92729(17) 0.37866(11) 0.0554(8) Uani 1 d . .
H32A H 0.5243 0.893 0.4058 0.067 Uiso 1 calc . .
H32B H 0.5294 0.9681 0.3966 0.067 Uiso 1 calc . .
C35 C 0.12241(16) 0.60135(12) 0.58383(10) 0.0402(6) Uani 1 d . .
H35A H 0.096 0.6126 0.5486 0.048 Uiso 1 calc A 1
H35B H 0.1455 0.5587 0.5809 0.048 Uiso 1 calc A 1
C36 C 0.18333(15) 0.64983(13) 0.60039(11) 0.0427(6) Uani 1 d . .
H36A H 0.2252 0.6303 0.6236 0.051 Uiso 1 calc . .
H36B H 0.2065 0.6686 0.5679 0.051 Uiso 1 calc . .
C37 C -0.00900(14) 0.82288(12) 0.67079(11) 0.0396(6) Uani 1 d . .
H37A H 0.0022 0.7989 0.7048 0.047 Uiso 1 calc . .
H37B H -0.0153 0.7926 0.6402 0.047 Uiso 1 calc . .
C38 C -0.08162(13) 0.86212(11) 0.67548(9) 0.0315(5) Uani 1 d . .
H38A H -0.0885 0.8757 0.7135 0.038 Uiso 1 calc . .
H38B H -0.1284 0.8386 0.6621 0.038 Uiso 1 calc . .
C39 C -0.06524(14) 0.91795(12) 0.63911(10) 0.0375(6) Uani 1 d . .
H39A H -0.0767 0.9077 0.6003 0.045 Uiso 1 calc . .
H39B H -0.0958 0.9555 0.6492 0.045 Uiso 1 calc . .
C40 C 0.02015(15) 0.92836(13) 0.65033(11) 0.0449(7) Uani 1 d . .
H40A H 0.044 0.9478 0.6184 0.054 Uiso 1 calc . .
H40B H 0.0291 0.9565 0.6822 0.054 Uiso 1 calc . .
C41 C 0.26025(11) 0.87214(9) 0.75959(7) 0.0179(4) Uani 1 d . .
C42 C 0.26133(11) 0.92598(9) 0.72369(7) 0.0188(4) Uani 1 d . .
C43 C 0.30744(12) 0.92566(10) 0.67849(8) 0.0218(4) Uani 1 d . .
H43 H 0.3073 0.9618 0.6555 0.026 Uiso 1 calc . .
C44 C 0.35373(12) 0.87426(11) 0.66588(8) 0.0264(5) Uani 1 d . .
H44 H 0.3852 0.8752 0.6351 0.032 Uiso 1 calc . .
C45 C 0.35272(12) 0.82157(11) 0.69950(8) 0.0253(5) Uani 1 d . .
H45 H 0.3841 0.7862 0.6913 0.03 Uiso 1 calc . .
C46 C 0.30697(12) 0.81886(10) 0.74506(8) 0.0211(4) Uani 1 d . .
C47 C 0.21389(12) 0.98373(9) 0.73758(8) 0.0197(4) Uani 1 d . .
H47 H 0.165 0.9686 0.7538 0.024 Uiso 1 calc . .
C48 C 0.25835(14) 1.02388(10) 0.78087(8) 0.0285(5) Uani 1 d . .
H48A H 0.2707 0.9979 0.8131 0.043 Uiso 1 calc . .
H48B H 0.2261 1.0598 0.7911 0.043 Uiso 1 calc . .
H48C H 0.3066 1.0396 0.766 0.043 Uiso 1 calc . .
C49 C 0.19107(13) 1.02538(10) 0.68868(8) 0.0263(5) Uani 1 d . .
H49A H 0.2369 1.0482 0.6768 0.04 Uiso 1 calc . .
H49B H 0.1514 1.0558 0.699 0.04 Uiso 1 calc . .
H49C H 0.1702 0.9988 0.6588 0.04 Uiso 1 calc . .
C50 C 0.30960(13) 0.76002(10) 0.78034(9) 0.0268(5) Uani 1 d . .
H50 H 0.2732 0.7668 0.8104 0.032 Uiso 1 calc . .
C51 C 0.39080(14) 0.74949(13) 0.80649(10) 0.0393(6) Uani 1 d . .
H51A H 0.4278 0.7422 0.778 0.059 Uiso 1 calc . .
H51B H 0.39 0.7126 0.8306 0.059 Uiso 1 calc . .
H51C H 0.4066 0.787 0.8277 0.059 Uiso 1 calc . .
C52 C 0.28206(16) 0.70117(11) 0.74882(11) 0.0417(6) Uani 1 d . .
H52A H 0.2293 0.7082 0.7335 0.063 Uiso 1 calc . .
H52B H 0.2821 0.6648 0.7735 0.063 Uiso 1 calc . .
H52C H 0.3171 0.6929 0.7193 0.063 Uiso 1 calc . .
C53 C 0.05162(13) 0.89796(11) 0.81655(9) 0.0311(5) Uani 1 d . .
H53A H 0.0596 0.94 0.8327 0.047 Uiso 1 calc . .
H53B H 0.0059 0.8781 0.8317 0.047 Uiso 1 calc . .
H53C H 0.0436 0.9021 0.777 0.047 Uiso 1 calc . .
C54 C 0.10884(14) 0.76485(11) 0.81258(10) 0.0340(5) Uani 1 d . .
H54A H 0.1057 0.7611 0.7728 0.051 Uiso 1 calc . .
H54B H 0.0578 0.7559 0.827 0.051 Uiso 1 calc . .
H54C H 0.147 0.7345 0.8277 0.051 Uiso 1 calc . .
C55 C 0.02151(13) 0.87171(14) 0.96065(9) 0.0405(6) Uani 1 d . .
H55A H -0.0028 0.861 0.9948 0.061 Uiso 1 calc . .
H55B H -0.0115 0.8569 0.9298 0.061 Uiso 1 calc . .
H55C H 0.0279 0.9177 0.9583 0.061 Uiso 1 calc . .
C56 C 0.09795(16) 0.74528(12) 0.96054(10) 0.0439(7) Uani 1 d . .
H56A H 0.145 0.7216 0.9527 0.066 Uiso 1 calc . .
H56B H 0.0568 0.7353 0.9331 0.066 Uiso 1 calc . .
H56C H 0.0809 0.7336 0.9967 0.066 Uiso 1 calc . .
C57 C 0.25296(12) 0.87985(10) 1.01295(7) 0.0208(4) Uani 1 d . .
C58 C 0.32096(12) 0.84022(10) 1.01290(8) 0.0222(4) Uani 1 d . .
C59 C 0.39492(12) 0.86668(11) 1.01575(8) 0.0265(5) Uani 1 d . .
H59 H 0.4389 0.8396 1.0146 0.032 Uiso 1 calc . .
C60 C 0.40630(13) 0.93140(11) 1.02015(8) 0.0286(5) Uani 1 d . .
H60 H 0.4572 0.9487 1.0214 0.034 Uiso 1 calc . .
C61 C 0.34189(13) 0.97039(10) 1.02276(8) 0.0258(5) Uani 1 d . .
H61 H 0.3495 1.0147 1.0269 0.031 Uiso 1 calc . .
C62 C 0.26636(12) 0.94665(10) 1.01948(7) 0.0215(4) Uani 1 d . .
C63 C 0.31146(14) 0.76894(10) 1.00751(9) 0.0292(5) Uani 1 d . .
H63 H 0.2564 0.7586 1.0154 0.035 Uiso 1 calc . .
C64 C 0.32513(18) 0.74678(12) 0.94936(10) 0.0437(7) Uani 1 d . .
H64A H 0.2873 0.7671 0.9241 0.065 Uiso 1 calc . .
H64B H 0.319 0.7007 0.9472 0.065 Uiso 1 calc . .
H64C H 0.3778 0.7583 0.9396 0.065 Uiso 1 calc . .
C65 C 0.36391(15) 0.73226(12) 1.04854(10) 0.0401(6) Uani 1 d . .
H65A H 0.4185 0.7402 1.0411 0.06 Uiso 1 calc . .
H65B H 0.3531 0.6869 1.0451 0.06 Uiso 1 calc . .
H65C H 0.3536 0.7462 1.0856 0.06 Uiso 1 calc . .
C66 C 0.19672(13) 0.99029(11) 1.02100(9) 0.0283(5) Uani 1 d . .
H66 H 0.1541 0.9665 1.0383 0.034 Uiso 1 calc . .
C67 C 0.16758(14) 1.00813(12) 0.96315(9) 0.0348(6) Uani 1 d . .
H67A H 0.2079 1.0321 0.9452 0.052 Uiso 1 calc . .
H67B H 0.1206 1.0341 0.965 0.052 Uiso 1 calc . .
H67C H 0.1556 0.9696 0.9423 0.052 Uiso 1 calc . .
C68 C 0.21136(16) 1.05077(12) 1.05417(10) 0.0417(6) Uani 1 d . .
H68A H 0.2334 1.0397 1.0903 0.063 Uiso 1 calc . .
H68B H 0.1622 1.0733 1.0579 0.063 Uiso 1 calc . .
H68C H 0.2479 1.0779 1.0355 0.063 Uiso 1 calc . .
C69 C 0.46244(15) 0.93155(13) 0.80309(10) 0.0380(6) Uani 1 d . .
H69A H 0.4587 0.9766 0.7922 0.046 Uiso 1 calc . .
H69B H 0.4261 0.9065 0.7794 0.046 Uiso 1 calc . .
C70 C 0.54408(16) 0.90786(14) 0.79894(10) 0.0461(7) Uani 1 d . .
H70A H 0.5706 0.9292 0.7691 0.055 Uiso 1 calc . .
H70B H 0.5451 0.8616 0.7929 0.055 Uiso 1 calc . .
C71 C 0.58113(15) 0.92512(15) 0.85388(12) 0.0502(7) Uani 1 d . .
H71A H 0.6257 0.8971 0.8635 0.06 Uiso 1 calc . .
H71B H 0.5989 0.9697 0.8546 0.06 Uiso 1 calc . .
C72 C 0.51559(15) 0.91506(16) 0.89132(10) 0.0494(7) Uani 1 d . .
H72A H 0.5178 0.8718 0.9067 0.059 Uiso 1 calc . .
H72B H 0.519 0.9458 0.9217 0.059 Uiso 1 calc . .
C73 C 0.17974(16) 0.65438(13) 1.09884(11) 0.0441(6) Uani 1 d . .
H73A H 0.2244 0.6407 1.1226 0.053 Uiso 1 calc . .
H73B H 0.1989 0.6663 1.0629 0.053 Uiso 1 calc . .
C74 C 0.12129(17) 0.60306(13) 1.09305(13) 0.0510(7) Uani 1 d . .
H74A H 0.1463 0.5609 1.0943 0.061 Uiso 1 calc . .
H74B H 0.0897 0.6072 1.0587 0.061 Uiso 1 calc . .
C75 C 0.07328(17) 0.61339(14) 1.14128(14) 0.0572(8) Uani 1 d . .
H75A H 0.0982 0.5945 1.1745 0.069 Uiso 1 calc . .
H75B H 0.0207 0.5952 1.1353 0.069 Uiso 1 calc . .
C76 C 0.07002(17) 0.68423(14) 1.14543(12) 0.0503(7) Uani 1 d . .
H76A H 0.024 0.701 1.1247 0.06 Uiso 1 calc . .
H76B H 0.0673 0.6976 1.1839 0.06 Uiso 1 calc . .
C77 C -0.00553(15) 0.91321(14) 1.11807(9) 0.0420(6) Uani 1 d . .
H77A H -0.0195 0.8951 1.0818 0.05 Uiso 1 calc . .
H77B H 0.0154 0.9563 1.1131 0.05 Uiso 1 calc . .
C78 C -0.07525(14) 0.91507(13) 1.15264(9) 0.0355(6) Uani 1 d . .
H78A H -0.1105 0.879 1.1446 0.043 Uiso 1 calc . .
H78B H -0.1044 0.9551 1.1476 0.043 Uiso 1 calc . .
C79 C -0.03795(13) 0.91025(11) 1.20979(8) 0.0303(5) Uani 1 d . .
H79A H -0.0184 0.9519 1.2228 0.036 Uiso 1 calc . .
H79B H -0.075 0.8934 1.2359 0.036 Uiso 1 calc . .
C80 C 0.02790(14) 0.86464(12) 1.20180(9) 0.0342(5) Uani 1 d . .
H80A H 0.0718 0.8736 1.228 0.041 Uiso 1 calc . .
H80B H 0.0105 0.8205 1.2072 0.041 Uiso 1 calc . .
C33 C 0.0651(5) 0.6700(2) 0.6432(3) 0.0454(18) Uani 0.610(14) d B 1
H33A H 0.0557 0.6755 0.6824 0.054 Uiso 0.610(14) calc B 1
H33B H 0.0231 0.6916 0.6217 0.054 Uiso 0.610(14) calc B 1
C34 C 0.06701(16) 0.60436(14) 0.62961(11) 0.0467(7) Uani 0.610(14) d B 1
H34A H 0.0148 0.589 0.6175 0.056 Uiso 0.610(14) calc B 1
H34B H 0.0863 0.5788 0.6611 0.056 Uiso 0.610(14) calc B 1
C33A C 0.0985(6) 0.6620(3) 0.6645(3) 0.029(2) Uani 0.390(14) d B 2
H33C H 0.055 0.6877 0.6774 0.035 Uiso 0.390(14) calc B 2
H33D H 0.1304 0.6471 0.6964 0.035 Uiso 0.390(14) calc B 2
C34A C 0.06701(16) 0.60436(14) 0.62961(11) 0.0467(7) Uani 0.390(14) d B 2
H34C H 0.0686 0.5648 0.6512 0.056 Uiso 0.390(14) calc B 2
H34D H 0.0131 0.612 0.6156 0.056 Uiso 0.390(14) calc B 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

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

 A methylene groups of one of the THFs is disordered and was modelled over
 two sites with SIMU and DELU restraints used to obtain more satisfactory
 displacement ellipsoids. 
 Alternative solutions considering missed (pseudo) symmetry failed to give 
 a satisfactory model.

;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O2 2.6592(17) . ?
K1 N1 2.7245(16) . ?
K1 O1 2.7993(14) . ?
K1 C17 3.0543(19) . ?
K1 C22 3.1171(19) . ?
K1 C18 3.1677(19) . ?
K1 C21 3.264(2) . ?
K1 C19 3.320(2) . ?
K1 C20 3.373(2) . ?
K1 Si1 3.4045(7) . ?
K1 C1 3.4084(18) . ?
K1 Si2 3.9177(7) . ?
K2 O4 2.6715(18) . ?
K2 N2 2.7194(16) . ?
K2 O3 2.7789(17) . ?
K2 C44 3.076(2) . ?
K2 C43 3.127(2) . ?
K2 C45 3.149(2) . ?
K2 C42 3.2938(19) . ?
K2 C46 3.3024(18) . ?
K2 C17 3.361(2) . ?
K2 C41 3.4159(18) . ?
K2 Si2 3.8215(7) . ?
K3 O6 2.6679(17) . ?
K3 N3 2.6930(16) . ?
K3 O5 2.7954(15) . ?
K3 C57 3.0389(19) . ?
K3 C58 3.1124(19) . ?
K3 C62 3.237(2) . ?
K3 C59 3.313(2) . ?
K3 Si3 3.4067(7) . ?
K3 C61 3.437(2) . ?
K3 C60 3.474(2) . ?
K3 C41 3.5067(18) . ?
K3 Si4 3.8730(7) . ?
K4 O8 2.6141(18) . ?
K4 O7 2.6720(18) . ?
K4 N4 2.7221(17) . ?
K4 C4 3.025(2) 1_556 ?
K4 C57 3.082(2) . ?
K4 C3 3.176(2) 1_556 ?
K4 C5 3.347(2) 1_556 ?
Si1 N1 1.6511(18) . ?
Si1 O1 1.6605(13) . ?
Si1 C14 1.877(2) . ?
Si1 C13 1.880(2) . ?
Si2 O1 1.6606(14) . ?
Si2 N2 1.6629(16) . ?
Si2 C15 1.875(2) . ?
Si2 C16 1.884(2) . ?
Si3 N3 1.6552(18) . ?
Si3 O5 1.6573(14) . ?
Si3 C53 1.880(2) . ?
Si3 C54 1.883(2) . ?
Si4 N4 1.6565(17) . ?
Si4 O5 1.6602(15) . ?
Si4 C55 1.879(2) . ?
Si4 C56 1.880(3) . ?
O2 C29 1.425(3) . ?
O2 C32 1.436(3) . ?
O3 C33A 1.380(7) . ?
O3 C36 1.429(3) . ?
O3 C33 1.507(6) . ?
O4 C37 1.436(3) . ?
O4 C40 1.441(3) . ?
O6 C72 1.436(3) . ?
O6 C69 1.440(3) . ?
O7 C73 1.431(3) . ?
O7 C76 1.438(3) . ?
O8 C80 1.438(3) . ?
O8 C77 1.443(3) . ?
N1 C1 1.356(2) . ?
N2 C17 1.368(3) . ?
N3 C41 1.360(2) . ?
N4 C57 1.364(3) . ?
C1 C2 1.439(3) . ?
C1 C6 1.440(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.516(3) . ?
C3 C4 1.392(3) . ?
C3 K4 3.176(2) 1_554 ?
C3 H3 0.95 . ?
C4 C5 1.391(3) . ?
C4 K4 3.025(2) 1_554 ?
C4 H4 0.95 . ?
C5 C6 1.395(3) . ?
C5 K4 3.347(2) 1_554 ?
C5 H5 0.95 . ?
C6 C10 1.521(3) . ?
C7 C9 1.529(3) . ?
C7 C8 1.532(3) . ?
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 1.536(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 C22 1.432(3) . ?
C17 C18 1.444(3) . ?
C18 C19 1.390(3) . ?
C18 C23 1.515(3) . ?
C19 C20 1.388(3) . ?
C19 H19 0.95 . ?
C20 C21 1.389(3) . ?
C20 H20 0.95 . ?
C21 C22 1.395(3) . ?
C21 H21 0.95 . ?
C22 C26 1.521(3) . ?
C23 C24 1.532(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 C28 1.529(3) . ?
C26 C27 1.533(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 1.497(3) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 C31 1.508(4) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 C32 1.497(4) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 H32A 0.99 . ?
C32 H32B 0.99 . ?
C35 C34A 1.508(4) . ?
C35 C34 1.508(4) . ?
C35 C36 1.511(3) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C37 C38 1.510(3) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 C39 1.515(3) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 C40 1.501(3) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C41 C46 1.438(3) . ?
C41 C42 1.441(3) . ?
C42 C43 1.393(3) . ?
C42 C47 1.516(3) . ?
C43 C44 1.391(3) . ?
C43 H43 0.95 . ?
C44 C45 1.388(3) . ?
C44 H44 0.95 . ?
C45 C46 1.398(3) . ?
C45 H45 0.95 . ?
C46 C50 1.516(3) . ?
C47 C49 1.528(3) . ?
C47 C48 1.540(3) . ?
C47 H47 1 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C50 C52 1.530(3) . ?
C50 C51 1.531(3) . ?
C50 H50 1 . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
C56 H56A 0.98 . ?
C56 H56B 0.98 . ?
C56 H56C 0.98 . ?
C57 C62 1.439(3) . ?
C57 C58 1.440(3) . ?
C58 C59 1.391(3) . ?
C58 C63 1.521(3) . ?
C59 C60 1.386(3) . ?
C59 H59 0.95 . ?
C60 C61 1.386(3) . ?
C60 H60 0.95 . ?
C61 C62 1.394(3) . ?
C61 H61 0.95 . ?
C62 C66 1.515(3) . ?
C63 C64 1.532(3) . ?
C63 C65 1.536(3) . ?
C63 H63 1 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
C66 C68 1.532(3) . ?
C66 C67 1.535(3) . ?
C66 H66 1 . ?
C67 H67A 0.98 . ?
C67 H67B 0.98 . ?
C67 H67C 0.98 . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
C69 C70 1.501(4) . ?
C69 H69A 0.99 . ?
C69 H69B 0.99 . ?
C70 C71 1.514(4) . ?
C70 H70A 0.99 . ?
C70 H70B 0.99 . ?
C71 C72 1.502(4) . ?
C71 H71A 0.99 . ?
C71 H71B 0.99 . ?
C72 H72A 0.99 . ?
C72 H72B 0.99 . ?
C73 C74 1.483(4) . ?
C73 H73A 0.99 . ?
C73 H73B 0.99 . ?
C74 C75 1.490(4) . ?
C74 H74A 0.99 . ?
C74 H74B 0.99 . ?
C75 C76 1.502(4) . ?
C75 H75A 0.99 . ?
C75 H75B 0.99 . ?
C76 H76A 0.99 . ?
C76 H76B 0.99 . ?
C77 C78 1.501(3) . ?
C77 H77A 0.99 . ?
C77 H77B 0.99 . ?
C78 C79 1.524(3) . ?
C78 H78A 0.99 . ?
C78 H78B 0.99 . ?
C79 C80 1.508(3) . ?
C79 H79A 0.99 . ?
C79 H79B 0.99 . ?
C80 H80A 0.99 . ?
C80 H80B 0.99 . ?
C33 C34 1.428(5) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C33A C34A 1.573(7) . ?
C33A H33C 0.99 . ?
C33A H33D 0.99 . ?
C34A H34C 0.99 . ?
C34A H34D 0.99 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 K1 N1 106.48(5) . . ?
O2 K1 O1 163.27(5) . . ?
N1 K1 O1 57.61(4) . . ?
O2 K1 C17 129.87(5) . . ?
N1 K1 C17 123.58(5) . . ?
O1 K1 C17 66.04(5) . . ?
O2 K1 C22 112.10(5) . . ?
N1 K1 C22 133.43(5) . . ?
O1 K1 C22 80.39(5) . . ?
C17 K1 C22 26.82(5) . . ?
O2 K1 C18 114.85(5) . . ?
N1 K1 C18 132.75(5) . . ?
O1 K1 C18 81.78(5) . . ?
C17 K1 C18 26.75(5) . . ?
C22 K1 C18 45.80(5) . . ?
O2 K1 C21 87.47(5) . . ?
N1 K1 C21 154.66(6) . . ?
O1 K1 C21 105.52(5) . . ?
C17 K1 C21 45.68(5) . . ?
C22 K1 C21 25.13(5) . . ?
C18 K1 C21 51.51(5) . . ?
O2 K1 C19 90.39(5) . . ?
N1 K1 C19 153.36(6) . . ?
O1 K1 C19 106.30(5) . . ?
C17 K1 C19 45.08(5) . . ?
C22 K1 C19 51.10(5) . . ?
C18 K1 C19 24.59(5) . . ?
C21 K1 C19 42.51(5) . . ?
O2 K1 C20 77.47(5) . . ?
N1 K1 C20 176.01(6) . . ?
O1 K1 C20 118.52(5) . . ?
C17 K1 C20 52.51(5) . . ?
C22 K1 C20 43.75(5) . . ?
C18 K1 C20 43.53(5) . . ?
C21 K1 C20 24.09(5) . . ?
C19 K1 C20 23.91(5) . . ?
O2 K1 Si1 134.91(4) . . ?
N1 K1 Si1 28.60(4) . . ?
O1 K1 Si1 29.01(3) . . ?
C17 K1 Si1 95.01(4) . . ?
C22 K1 Si1 107.52(4) . . ?
C18 K1 Si1 107.92(4) . . ?
C21 K1 Si1 132.18(4) . . ?
C19 K1 Si1 132.18(4) . . ?
C20 K1 Si1 147.51(4) . . ?
O2 K1 C1 84.73(5) . . ?
N1 K1 C1 22.15(5) . . ?
O1 K1 C1 78.95(4) . . ?
C17 K1 C1 144.80(5) . . ?
C22 K1 C1 145.72(5) . . ?
C18 K1 C1 153.09(5) . . ?
C21 K1 C1 153.10(5) . . ?
C19 K1 C1 162.67(5) . . ?
C20 K1 C1 161.84(5) . . ?
Si1 K1 C1 50.19(4) . . ?
O2 K1 Si2 172.83(4) . . ?
N1 K1 Si2 78.95(4) . . ?
O1 K1 Si2 21.36(3) . . ?
C17 K1 Si2 44.68(4) . . ?
C22 K1 Si2 60.98(4) . . ?
C18 K1 Si2 62.28(4) . . ?
C21 K1 Si2 85.79(4) . . ?
C19 K1 Si2 86.29(4) . . ?
C20 K1 Si2 97.17(4) . . ?
Si1 K1 Si2 50.353(13) . . ?
C1 K1 Si2 100.26(4) . . ?
O4 K2 N2 101.45(5) . . ?
O4 K2 O3 94.40(7) . . ?
N2 K2 O3 105.96(5) . . ?
O4 K2 C44 128.77(6) . . ?
N2 K2 C44 93.26(5) . . ?
O3 K2 C44 128.19(6) . . ?
O4 K2 C43 103.62(6) . . ?
N2 K2 C43 93.75(5) . . ?
O3 K2 C43 150.10(6) . . ?
C44 K2 C43 25.89(6) . . ?
O4 K2 C45 131.04(6) . . ?
N2 K2 C45 114.41(6) . . ?
O3 K2 C45 105.79(6) . . ?
C44 K2 C45 25.73(6) . . ?
C43 K2 C45 44.65(6) . . ?
O4 K2 C42 84.80(6) . . ?
N2 K2 C42 113.71(5) . . ?
O3 K2 C42 139.70(5) . . ?
C44 K2 C42 44.84(5) . . ?
C43 K2 C42 24.89(5) . . ?
C45 K2 C42 51.26(5) . . ?
O4 K2 C46 108.69(5) . . ?
N2 K2 C46 137.85(5) . . ?
O3 K2 C46 100.45(5) . . ?
C44 K2 C46 44.77(5) . . ?
C43 K2 C46 51.33(5) . . ?
C45 K2 C46 24.88(5) . . ?
C42 K2 C46 43.55(5) . . ?
O4 K2 C17 118.25(5) . . ?
N2 K2 C17 23.05(5) . . ?
O3 K2 C17 117.17(5) . . ?
C44 K2 C17 70.48(5) . . ?
C43 K2 C17 74.83(5) . . ?
C45 K2 C17 91.50(5) . . ?
C42 K2 C17 98.00(5) . . ?
C46 K2 C17 114.84(5) . . ?
O4 K2 C41 87.22(5) . . ?
N2 K2 C41 137.32(5) . . ?
O3 K2 C41 115.02(5) . . ?
C44 K2 C41 52.09(5) . . ?
C43 K2 C41 43.91(5) . . ?
C45 K2 C41 43.82(5) . . ?
C42 K2 C41 24.72(5) . . ?
C46 K2 C41 24.65(5) . . ?
C17 K2 C41 118.40(5) . . ?
O4 K2 Si2 89.37(4) . . ?
N2 K2 Si2 22.27(4) . . ?
O3 K2 Si2 88.50(4) . . ?
C44 K2 Si2 115.24(4) . . ?
C43 K2 Si2 114.98(4) . . ?
C45 K2 Si2 134.20(4) . . ?
C42 K2 Si2 131.71(4) . . ?
C46 K2 Si2 158.94(4) . . ?
C17 K2 Si2 44.76(3) . . ?
C41 K2 Si2 156.42(4) . . ?
O6 K3 N3 101.91(5) . . ?
O6 K3 O5 156.63(5) . . ?
N3 K3 O5 57.43(5) . . ?
O6 K3 C57 131.44(5) . . ?
N3 K3 C57 125.33(5) . . ?
O5 K3 C57 67.90(5) . . ?
O6 K3 C58 110.42(5) . . ?
N3 K3 C58 134.16(6) . . ?
O5 K3 C58 82.59(5) . . ?
C57 K3 C58 27.05(5) . . ?
O6 K3 C62 119.80(5) . . ?
N3 K3 C62 135.45(5) . . ?
O5 K3 C62 83.29(5) . . ?
C57 K3 C62 26.26(5) . . ?
C58 K3 C62 45.28(5) . . ?
O6 K3 C59 87.28(5) . . ?
N3 K3 C59 154.42(6) . . ?
O5 K3 C59 107.33(5) . . ?
C57 K3 C59 45.31(5) . . ?
C58 K3 C59 24.75(5) . . ?
C62 K3 C59 50.43(5) . . ?
O6 K3 Si3 129.92(4) . . ?
N3 K3 Si3 28.55(4) . . ?
O5 K3 Si3 28.91(3) . . ?
C57 K3 Si3 96.79(4) . . ?
C58 K3 Si3 109.41(4) . . ?
C62 K3 Si3 109.67(4) . . ?
C59 K3 Si3 133.75(4) . . ?
O6 K3 C61 95.93(5) . . ?
N3 K3 C61 155.85(5) . . ?
O5 K3 C61 107.11(5) . . ?
C57 K3 C61 44.07(5) . . ?
C58 K3 C61 50.02(5) . . ?
C62 K3 C61 23.87(5) . . ?
C59 K3 C61 41.32(5) . . ?
Si3 K3 C61 133.22(4) . . ?
O6 K3 C60 81.04(5) . . ?
N3 K3 C60 176.74(6) . . ?
O5 K3 C60 119.39(5) . . ?
C57 K3 C60 51.50(5) . . ?
C58 K3 C60 42.79(5) . . ?
C62 K3 C60 42.31(5) . . ?
C59 K3 C60 23.41(5) . . ?
Si3 K3 C60 148.29(4) . . ?
C61 K3 C60 23.13(5) . . ?
O6 K3 C41 81.54(5) . . ?
N3 K3 C41 20.42(5) . . ?
O5 K3 C41 77.19(4) . . ?
C57 K3 C41 144.65(5) . . ?
C58 K3 C41 144.65(5) . . ?
C62 K3 C41 154.53(5) . . ?
C59 K3 C41 152.22(5) . . ?
Si3 K3 C41 48.58(3) . . ?
C61 K3 C41 164.95(5) . . ?
C60 K3 C41 162.36(5) . . ?
O6 K3 Si4 167.78(5) . . ?
N3 K3 Si4 79.55(4) . . ?
O5 K3 Si4 22.13(3) . . ?
C57 K3 Si4 45.78(4) . . ?
C58 K3 Si4 62.29(4) . . ?
C62 K3 Si4 63.14(4) . . ?
C59 K3 Si4 86.64(4) . . ?
Si3 K3 Si4 51.035(14) . . ?
C61 K3 Si4 86.46(4) . . ?
C60 K3 Si4 97.26(4) . . ?
C41 K3 Si4 99.16(3) . . ?
O8 K4 O7 95.58(7) . . ?
O8 K4 N4 101.69(5) . . ?
O7 K4 N4 105.12(6) . . ?
O8 K4 C4 118.17(6) . 1_556 ?
O7 K4 C4 119.45(6) . 1_556 ?
N4 K4 C4 113.93(6) . 1_556 ?
O8 K4 C57 118.13(6) . . ?
O7 K4 C57 120.13(6) . . ?
N4 K4 C57 26.25(5) . . ?
C4 K4 C57 87.74(6) 1_556 . ?
O8 K4 C3 94.00(6) . 1_556 ?
O7 K4 C3 136.25(6) . 1_556 ?
N4 K4 C3 114.48(6) . 1_556 ?
C4 K4 C3 25.80(6) 1_556 1_556 ?
C57 K4 C3 91.75(5) . 1_556 ?
O8 K4 C5 117.84(5) . 1_556 ?
O7 K4 C5 96.10(6) . 1_556 ?
N4 K4 C5 132.80(6) . 1_556 ?
C4 K4 C5 24.55(6) 1_556 1_556 ?
C57 K4 C5 107.24(5) . 1_556 ?
C3 K4 C5 42.79(5) 1_556 1_556 ?
N1 Si1 O1 107.01(8) . . ?
N1 Si1 C14 116.13(10) . . ?
O1 Si1 C14 107.19(9) . . ?
N1 Si1 C13 114.58(10) . . ?
O1 Si1 C13 104.78(8) . . ?
C14 Si1 C13 106.36(10) . . ?
N1 Si1 K1 52.18(6) . . ?
O1 Si1 K1 54.83(5) . . ?
C14 Si1 K1 128.71(7) . . ?
C13 Si1 K1 124.14(8) . . ?
O1 Si2 N2 110.32(8) . . ?
O1 Si2 C15 110.38(9) . . ?
N2 Si2 C15 110.99(10) . . ?
O1 Si2 C16 106.86(10) . . ?
N2 Si2 C16 114.15(9) . . ?
C15 Si2 C16 103.90(12) . . ?
O1 Si2 K2 146.11(5) . . ?
N2 Si2 K2 38.30(6) . . ?
C15 Si2 K2 96.84(7) . . ?
C16 Si2 K2 84.79(7) . . ?
O1 Si2 K1 37.88(5) . . ?
N2 Si2 K1 72.48(6) . . ?
C15 Si2 K1 127.68(8) . . ?
C16 Si2 K1 122.63(9) . . ?
K2 Si2 K1 108.984(16) . . ?
N3 Si3 O5 105.59(8) . . ?
N3 Si3 C53 114.30(10) . . ?
O5 Si3 C53 107.27(9) . . ?
N3 Si3 C54 116.57(10) . . ?
O5 Si3 C54 107.70(9) . . ?
C53 Si3 C54 104.95(11) . . ?
N3 Si3 K3 51.03(5) . . ?
O5 Si3 K3 54.62(5) . . ?
C53 Si3 K3 123.90(8) . . ?
C54 Si3 K3 130.69(8) . . ?
N4 Si4 O5 110.45(8) . . ?
N4 Si4 C55 112.67(10) . . ?
O5 Si4 C55 107.76(9) . . ?
N4 Si4 C56 113.06(10) . . ?
O5 Si4 C56 107.72(10) . . ?
C55 Si4 C56 104.83(13) . . ?
N4 Si4 K3 71.15(6) . . ?
O5 Si4 K3 39.37(5) . . ?
C55 Si4 K3 126.76(9) . . ?
C56 Si4 K3 122.81(9) . . ?
Si1 O1 Si2 142.99(9) . . ?
Si1 O1 K1 96.16(6) . . ?
Si2 O1 K1 120.76(6) . . ?
C29 O2 C32 107.68(18) . . ?
C29 O2 K1 120.03(13) . . ?
C32 O2 K1 130.74(15) . . ?
C33A O3 C36 103.7(3) . . ?
C36 O3 C33 107.7(2) . . ?
C33A O3 K2 131.1(3) . . ?
C36 O3 K2 122.23(15) . . ?
C33 O3 K2 128.2(2) . . ?
C37 O4 C40 109.18(18) . . ?
C37 O4 K2 119.31(15) . . ?
C40 O4 K2 128.10(15) . . ?
Si3 O5 Si4 145.02(9) . . ?
Si3 O5 K3 96.47(6) . . ?
Si4 O5 K3 118.51(7) . . ?
C72 O6 C69 109.20(18) . . ?
C72 O6 K3 122.93(15) . . ?
C69 O6 K3 126.31(13) . . ?
C73 O7 C76 109.2(2) . . ?
C73 O7 K4 125.54(16) . . ?
C76 O7 K4 124.99(16) . . ?
C80 O8 C77 109.31(18) . . ?
C80 O8 K4 119.31(13) . . ?
C77 O8 K4 131.23(14) . . ?
C1 N1 Si1 147.68(14) . . ?
C1 N1 K1 108.59(12) . . ?
Si1 N1 K1 99.22(7) . . ?
C17 N2 Si2 131.64(13) . . ?
C17 N2 K2 105.85(11) . . ?
Si2 N2 K2 119.43(8) . . ?
C41 N3 Si3 141.20(14) . . ?
C41 N3 K3 115.87(12) . . ?
Si3 N3 K3 100.43(7) . . ?
C57 N4 Si4 135.33(14) . . ?
C57 N4 K4 91.77(11) . . ?
Si4 N4 K4 130.90(9) . . ?
N1 C1 C2 120.29(18) . . ?
N1 C1 C6 123.32(18) . . ?
C2 C1 C6 116.23(18) . . ?
N1 C1 K1 49.26(9) . . ?
C2 C1 K1 115.75(12) . . ?
C6 C1 K1 101.92(11) . . ?
C3 C2 C1 120.90(19) . . ?
C3 C2 C7 120.25(18) . . ?
C1 C2 C7 118.66(17) . . ?
C4 C3 C2 122.0(2) . . ?
C4 C3 K4 71.03(12) . 1_554 ?
C2 C3 K4 98.43(12) . 1_554 ?
C4 C3 H3 119 . . ?
C2 C3 H3 119 . . ?
K4 C3 H3 100.6 1_554 . ?
C5 C4 C3 118.0(2) . . ?
C5 C4 K4 90.79(13) . 1_554 ?
C3 C4 K4 83.17(12) . 1_554 ?
C5 C4 H4 121 . . ?
C3 C4 H4 121 . . ?
K4 C4 H4 95.9 1_554 . ?
C4 C5 C6 122.5(2) . . ?
C4 C5 K4 64.66(11) . 1_554 ?
C6 C5 K4 98.66(13) . 1_554 ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
K4 C5 H5 106.8 1_554 . ?
C5 C6 C1 120.36(19) . . ?
C5 C6 C10 119.43(19) . . ?
C1 C6 C10 120.16(18) . . ?
C2 C7 C9 114.22(17) . . ?
C2 C7 C8 109.78(16) . . ?
C9 C7 C8 110.07(18) . . ?
C2 C7 H7 107.5 . . ?
C9 C7 H7 107.5 . . ?
C8 C7 H7 107.5 . . ?
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 111.31(18) . . ?
C6 C10 C12 112.23(19) . . ?
C11 C10 C12 110.94(19) . . ?
C6 C10 H10 107.4 . . ?
C11 C10 H10 107.4 . . ?
C12 C10 H10 107.4 . . ?
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 C22 122.62(18) . . ?
N2 C17 C18 120.83(18) . . ?
C22 C17 C18 116.52(18) . . ?
N2 C17 K1 110.97(11) . . ?
C22 C17 K1 79.03(11) . . ?
C18 C17 K1 81.01(11) . . ?
N2 C17 K2 51.10(9) . . ?
C22 C17 K2 99.96(12) . . ?
C18 C17 K2 117.81(12) . . ?
K1 C17 K2 158.20(7) . . ?
C19 C18 C17 120.13(19) . . ?
C19 C18 C23 120.80(19) . . ?
C17 C18 C23 119.05(18) . . ?
C19 C18 K1 83.83(12) . . ?
C17 C18 K1 72.24(10) . . ?
C23 C18 K1 113.05(11) . . ?
C20 C19 C18 122.3(2) . . ?
C20 C19 K1 80.20(12) . . ?
C18 C19 K1 71.57(11) . . ?
C20 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
K1 C19 H19 120.3 . . ?
C19 C20 C21 118.6(2) . . ?
C19 C20 K1 75.88(11) . . ?
C21 C20 K1 73.53(11) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
K1 C20 H20 121.1 . . ?
C20 C21 C22 121.5(2) . . ?
C20 C21 K1 82.38(12) . . ?
C22 C21 K1 71.55(11) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
K1 C21 H21 117.4 . . ?
C21 C22 C17 120.90(19) . . ?
C21 C22 C26 119.51(19) . . ?
C17 C22 C26 119.52(18) . . ?
C21 C22 K1 83.32(12) . . ?
C17 C22 K1 74.15(10) . . ?
C26 C22 K1 110.71(12) . . ?
C18 C23 C24 114.15(19) . . ?
C18 C23 C25 111.36(17) . . ?
C24 C23 C25 108.68(18) . . ?
C18 C23 H23 107.5 . . ?
C24 C23 H23 107.5 . . ?
C25 C23 H23 107.5 . . ?
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 C28 113.39(18) . . ?
C22 C26 C27 111.06(17) . . ?
C28 C26 C27 110.43(18) . . ?
C22 C26 H26 107.2 . . ?
C28 C26 H26 107.2 . . ?
C27 C26 H26 107.2 . . ?
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 104.93(18) . . ?
O2 C29 H29A 110.8 . . ?
C30 C29 H29A 110.8 . . ?
O2 C29 H29B 110.8 . . ?
C30 C29 H29B 110.8 . . ?
H29A C29 H29B 108.8 . . ?
C29 C30 C31 102.7(2) . . ?
C29 C30 H30A 111.2 . . ?
C31 C30 H30A 111.2 . . ?
C29 C30 H30B 111.2 . . ?
C31 C30 H30B 111.2 . . ?
H30A C30 H30B 109.1 . . ?
C32 C31 C30 104.3(2) . . ?
C32 C31 H31A 110.9 . . ?
C30 C31 H31A 110.9 . . ?
C32 C31 H31B 110.9 . . ?
C30 C31 H31B 110.9 . . ?
H31A C31 H31B 108.9 . . ?
O2 C32 C31 107.6(2) . . ?
O2 C32 H32A 110.2 . . ?
C31 C32 H32A 110.2 . . ?
O2 C32 H32B 110.2 . . ?
C31 C32 H32B 110.2 . . ?
H32A C32 H32B 108.5 . . ?
C34A C35 C36 103.0(2) . . ?
C34 C35 C36 103.0(2) . . ?
C34 C35 H35A 111.2 . . ?
C36 C35 H35A 111.2 . . ?
C34 C35 H35B 111.2 . . ?
C36 C35 H35B 111.2 . . ?
H35A C35 H35B 109.1 . . ?
O3 C36 C35 105.2(2) . . ?
O3 C36 H36A 110.7 . . ?
C35 C36 H36A 110.7 . . ?
O3 C36 H36B 110.7 . . ?
C35 C36 H36B 110.7 . . ?
H36A C36 H36B 108.8 . . ?
O4 C37 C38 106.3(2) . . ?
O4 C37 H37A 110.5 . . ?
C38 C37 H37A 110.5 . . ?
O4 C37 H37B 110.5 . . ?
C38 C37 H37B 110.5 . . ?
H37A C37 H37B 108.7 . . ?
C37 C38 C39 102.0(2) . . ?
C37 C38 H38A 111.4 . . ?
C39 C38 H38A 111.4 . . ?
C37 C38 H38B 111.4 . . ?
C39 C38 H38B 111.4 . . ?
H38A C38 H38B 109.2 . . ?
C40 C39 C38 102.20(19) . . ?
C40 C39 H39A 111.3 . . ?
C38 C39 H39A 111.3 . . ?
C40 C39 H39B 111.3 . . ?
C38 C39 H39B 111.3 . . ?
H39A C39 H39B 109.2 . . ?
O4 C40 C39 105.8(2) . . ?
O4 C40 H40A 110.6 . . ?
C39 C40 H40A 110.6 . . ?
O4 C40 H40B 110.6 . . ?
C39 C40 H40B 110.6 . . ?
H40A C40 H40B 108.7 . . ?
N3 C41 C46 122.69(18) . . ?
N3 C41 C42 120.80(18) . . ?
C46 C41 C42 116.40(18) . . ?
N3 C41 K2 126.67(12) . . ?
C46 C41 K2 73.25(10) . . ?
C42 C41 K2 72.89(10) . . ?
N3 C41 K3 43.71(9) . . ?
C46 C41 K3 106.05(11) . . ?
C42 C41 K3 116.53(12) . . ?
K2 C41 K3 168.53(7) . . ?
C43 C42 C41 120.49(19) . . ?
C43 C42 C47 120.97(18) . . ?
C41 C42 C47 118.49(17) . . ?
C43 C42 K2 70.82(11) . . ?
C41 C42 K2 82.39(11) . . ?
C47 C42 K2 120.00(11) . . ?
C44 C43 C42 122.2(2) . . ?
C44 C43 K2 75.02(12) . . ?
C42 C43 K2 84.28(12) . . ?
C44 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
K2 C43 H43 111.8 . . ?
C45 C44 C43 118.2(2) . . ?
C45 C44 K2 80.08(12) . . ?
C43 C44 K2 79.09(12) . . ?
C45 C44 H44 120.9 . . ?
C43 C44 H44 120.9 . . ?
K2 C44 H44 110.6 . . ?
C44 C45 C46 122.1(2) . . ?
C44 C45 K2 74.19(12) . . ?
C46 C45 K2 83.71(12) . . ?
C44 C45 H45 118.9 . . ?
C46 C45 H45 118.9 . . ?
K2 C45 H45 113.3 . . ?
C45 C46 C41 120.49(19) . . ?
C45 C46 C50 119.20(19) . . ?
C41 C46 C50 120.26(19) . . ?
C45 C46 K2 71.41(11) . . ?
C41 C46 K2 82.10(10) . . ?
C50 C46 K2 119.39(12) . . ?
C42 C47 C49 114.20(16) . . ?
C42 C47 C48 110.03(16) . . ?
C49 C47 C48 109.27(17) . . ?
C42 C47 H47 107.7 . . ?
C49 C47 H47 107.7 . . ?
C48 C47 H47 107.7 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 C52 112.10(17) . . ?
C46 C50 C51 111.36(19) . . ?
C52 C50 C51 110.65(19) . . ?
C46 C50 H50 107.5 . . ?
C52 C50 H50 107.5 . . ?
C51 C50 H50 107.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si3 C53 H53A 109.5 . . ?
Si3 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si3 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si3 C54 H54A 109.5 . . ?
Si3 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si3 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si4 C55 H55A 109.5 . . ?
Si4 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si4 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si4 C56 H56A 109.5 . . ?
Si4 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si4 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N4 C57 C62 121.21(19) . . ?
N4 C57 C58 122.36(19) . . ?
C62 C57 C58 116.38(18) . . ?
N4 C57 K3 107.59(11) . . ?
C62 C57 K3 84.57(11) . . ?
C58 C57 K3 79.32(11) . . ?
N4 C57 K4 61.98(10) . . ?
C62 C57 K4 108.93(12) . . ?
C58 C57 K4 97.87(12) . . ?
K3 C57 K4 165.78(8) . . ?
C59 C58 C57 120.6(2) . . ?
C59 C58 C63 119.87(19) . . ?
C57 C58 C63 119.45(19) . . ?
C59 C58 K3 85.72(12) . . ?
C57 C58 K3 73.63(10) . . ?
C63 C58 K3 109.07(12) . . ?
C60 C59 C58 121.8(2) . . ?
C60 C59 K3 84.82(12) . . ?
C58 C59 K3 69.54(11) . . ?
C60 C59 H59 119.1 . . ?
C58 C59 H59 119.1 . . ?
K3 C59 H59 116.9 . . ?
C59 C60 C61 118.7(2) . . ?
C59 C60 K3 71.77(11) . . ?
C61 C60 K3 76.96(12) . . ?
C59 C60 H60 120.7 . . ?
C61 C60 H60 120.7 . . ?
K3 C60 H60 121.9 . . ?
C60 C61 C62 122.0(2) . . ?
C60 C61 K3 79.91(12) . . ?
C62 C61 K3 69.98(11) . . ?
C60 C61 H61 119 . . ?
C62 C61 H61 119 . . ?
K3 C61 H61 122.3 . . ?
C61 C62 C57 120.32(19) . . ?
C61 C62 C66 121.17(19) . . ?
C57 C62 C66 118.48(19) . . ?
C61 C62 K3 86.15(12) . . ?
C57 C62 K3 69.17(10) . . ?
C66 C62 K3 113.36(12) . . ?
C58 C63 C64 111.35(18) . . ?
C58 C63 C65 112.64(19) . . ?
C64 C63 C65 110.4(2) . . ?
C58 C63 H63 107.4 . . ?
C64 C63 H63 107.4 . . ?
C65 C63 H63 107.4 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C62 C66 C68 114.12(19) . . ?
C62 C66 C67 110.79(18) . . ?
C68 C66 C67 109.16(19) . . ?
C62 C66 H66 107.5 . . ?
C68 C66 H66 107.5 . . ?
C67 C66 H66 107.5 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O6 C69 C70 105.47(19) . . ?
O6 C69 H69A 110.6 . . ?
C70 C69 H69A 110.6 . . ?
O6 C69 H69B 110.6 . . ?
C70 C69 H69B 110.6 . . ?
H69A C69 H69B 108.8 . . ?
C69 C70 C71 102.7(2) . . ?
C69 C70 H70A 111.2 . . ?
C71 C70 H70A 111.2 . . ?
C69 C70 H70B 111.2 . . ?
C71 C70 H70B 111.2 . . ?
H70A C70 H70B 109.1 . . ?
C72 C71 C70 102.3(2) . . ?
C72 C71 H71A 111.3 . . ?
C70 C71 H71A 111.3 . . ?
C72 C71 H71B 111.3 . . ?
C70 C71 H71B 111.3 . . ?
H71A C71 H71B 109.2 . . ?
O6 C72 C71 106.9(2) . . ?
O6 C72 H72A 110.3 . . ?
C71 C72 H72A 110.3 . . ?
O6 C72 H72B 110.3 . . ?
C71 C72 H72B 110.3 . . ?
H72A C72 H72B 108.6 . . ?
O7 C73 C74 105.8(2) . . ?
O7 C73 H73A 110.6 . . ?
C74 C73 H73A 110.6 . . ?
O7 C73 H73B 110.6 . . ?
C74 C73 H73B 110.6 . . ?
H73A C73 H73B 108.7 . . ?
C73 C74 C75 102.4(2) . . ?
C73 C74 H74A 111.3 . . ?
C75 C74 H74A 111.3 . . ?
C73 C74 H74B 111.3 . . ?
C75 C74 H74B 111.3 . . ?
H74A C74 H74B 109.2 . . ?
C74 C75 C76 102.9(2) . . ?
C74 C75 H75A 111.2 . . ?
C76 C75 H75A 111.2 . . ?
C74 C75 H75B 111.2 . . ?
C76 C75 H75B 111.2 . . ?
H75A C75 H75B 109.1 . . ?
O7 C76 C75 105.4(2) . . ?
O7 C76 H76A 110.7 . . ?
C75 C76 H76A 110.7 . . ?
O7 C76 H76B 110.7 . . ?
C75 C76 H76B 110.7 . . ?
H76A C76 H76B 108.8 . . ?
O8 C77 C78 106.10(19) . . ?
O8 C77 H77A 110.5 . . ?
C78 C77 H77A 110.5 . . ?
O8 C77 H77B 110.5 . . ?
C78 C77 H77B 110.5 . . ?
H77A C77 H77B 108.7 . . ?
C77 C78 C79 101.77(18) . . ?
C77 C78 H78A 111.4 . . ?
C79 C78 H78A 111.4 . . ?
C77 C78 H78B 111.4 . . ?
C79 C78 H78B 111.4 . . ?
H78A C78 H78B 109.3 . . ?
C80 C79 C78 102.29(18) . . ?
C80 C79 H79A 111.3 . . ?
C78 C79 H79A 111.3 . . ?
C80 C79 H79B 111.3 . . ?
C78 C79 H79B 111.3 . . ?
H79A C79 H79B 109.2 . . ?
O8 C80 C79 105.98(18) . . ?
O8 C80 H80A 110.5 . . ?
C79 C80 H80A 110.5 . . ?
O8 C80 H80B 110.5 . . ?
C79 C80 H80B 110.5 . . ?
H80A C80 H80B 108.7 . . ?
C34 C33 O3 106.6(4) . . ?
C34 C33 H33A 110.4 . . ?
O3 C33 H33A 110.4 . . ?
C34 C33 H33B 110.4 . . ?
O3 C33 H33B 110.4 . . ?
H33A C33 H33B 108.6 . . ?
C33 C34 C35 103.8(3) . . ?
C33 C34 H34A 111 . . ?
C35 C34 H34A 111 . . ?
C33 C34 H34B 111 . . ?
C35 C34 H34B 111 . . ?
H34A C34 H34B 109 . . ?
O3 C33A C34A 105.5(5) . . ?
O3 C33A H33C 110.6 . . ?
C34A C33A H33C 110.6 . . ?
O3 C33A H33D 110.6 . . ?
C34A C33A H33D 110.6 . . ?
H33C C33A H33D 108.8 . . ?
C35 C34A C33A 103.0(3) . . ?
C35 C34A H34C 111.2 . . ?
C33A C34A H34C 111.2 . . ?
C35 C34A H34D 111.2 . . ?
C33A C34A H34D 111.2 . . ?
H34C C34A H34D 109.1 . . ?

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

data_1-18-c-6
_database_code_depnum_ccdc_archive 'CCDC 1863652'
_audit_update_record             
;
2018-08-23 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;

_audit_creation_date             2018-01-26T15:59:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C80 H140 K4 N4 O14 Si4'
_chemical_formula_sum            'C80 H140 K4 N4 O14 Si4'
_chemical_formula_weight         1650.72

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7068(4)
_cell_length_b                   13.9065(4)
_cell_length_c                   14.2431(4)
_cell_angle_alpha                93.271(2)
_cell_angle_beta                 99.115(2)
_cell_angle_gamma                95.176(2)
_cell_volume                     2274.15(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    120.0(1)
_cell_measurement_reflns_used    9235
_cell_measurement_theta_min      3.83
_cell_measurement_theta_max      73.54
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.098
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             892
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


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.714
_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_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_T_max  0.878

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      120.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_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_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0882
_diffrn_reflns_number            29939
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.8437
_diffrn_reflns_theta_max         68.2362
_diffrn_reflns_theta_full        68.1328
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_number_total             8314
_reflns_number_gt                6760
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0657P)²+0.8407P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8314
_refine_ls_number_parameters     490
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1262
_refine_ls_wR_factor_gt          0.1165
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.238
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.063

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_
_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
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 . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O1 2.7353(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_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 K1 N1 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 . . ?

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1863653'
_audit_update_record             
;
2018-08-23 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;

_audit_creation_date             2018-05-04T11:13:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C28 H46 Cl2 In K N2 O Si2'
_chemical_formula_sum            'C28 H46 Cl2 In K N2 O Si2'
_chemical_formula_weight         707.67

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   18.8952(4)
_cell_length_b                   13.1861(2)
_cell_length_c                   27.8641(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.0418(19)
_cell_angle_gamma                90
_cell_volume                     6836.1(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    119.99(10)
_cell_measurement_reflns_used    12912
_cell_measurement_theta_min      4.111
_cell_measurement_theta_max      73.491
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.174
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.068
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2928.0
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 3 -12 0.0519
-3 -8 3 0.0798
8 2 10 0.0332
5 0 -18 0.0306
-3 0 18 0.0338
9 -2 8 0.0295
11 -2 -10 0.0295
-2 4 16 0.0544
2 -3 -17 0.0401
-3 -1 -17 0.0417
5 -6 9 0.0502
-4 -6 -9 0.0688
-7 -2 -13 0.0443
0 5 -15 0.0638
-11 -4 2 0.0587
-11 -1 -6 0.0453
5 -3 14 0.0347
-12 -1 8 0.0415
-11 1 -4 0.0453
-10 -2 11 0.0456
-7 1 16 0.0397
-10 2 -5 0.0467
-8 6 -3 0.0686
5 1 15 0.0265
-7 7 2 0.0773
0 8 -7 0.0818
5 2 -17 0.0358
10 -1 -13 0.0266


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    8.898
_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_absorpt_correction_T_min  0.363
_exptl_absorpt_correction_T_max  0.718

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      119.99(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0348347
_diffrn_orient_matrix_ub_12      0.0741078
_diffrn_orient_matrix_ub_13      0.0318091
_diffrn_orient_matrix_ub_21      0.0492174
_diffrn_orient_matrix_ub_22      0.0855538
_diffrn_orient_matrix_ub_23      -0.0124381
_diffrn_orient_matrix_ub_31      -0.0567363
_diffrn_orient_matrix_ub_32      0.0287108
_diffrn_orient_matrix_ub_33      -0.0446033
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_number            24402
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.7191
_diffrn_reflns_theta_max         68.2473
_diffrn_reflns_theta_full        68.1328
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_number_total             6256
_reflns_number_gt                5770
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0411P)²+5.6858P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6256
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0668
_refine_ls_wR_factor_gt          0.0648
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.927
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.062

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
Cl Cl 0.3639 0.7018 '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'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.05825(2) 0.31271(2) 0.33855(2) 0.02048(6) Uani 1 d . .
K K 0.03384(3) 0.53530(4) 0.22611(2) 0.03509(12) Uani 1 d . .
Cl1 Cl -0.04255(3) 0.40334(5) 0.29446(2) 0.03939(14) Uani 1 d . .
Cl2 Cl 0.07540(3) 0.20428(5) 0.27231(2) 0.04158(15) Uani 1 d . .
Si1 Si 0.07858(4) 0.28072(5) 0.45401(2) 0.03014(14) Uani 1 d . .
Si2 Si 0.20380(3) 0.37042(5) 0.40961(2) 0.02496(12) Uani 1 d . .
O O 0.15756(9) 0.32888(13) 0.45038(6) 0.0306(4) Uani 1 d . .
N1 N 0.04523(10) 0.22573(14) 0.39876(6) 0.0233(3) Uani 1 d . .
N2 N 0.14243(9) 0.41347(13) 0.36090(6) 0.0219(3) Uani 1 d . .
C1 C 0.00793(12) 0.13131(17) 0.39171(7) 0.0244(4) Uani 1 d . .
C2 C -0.06800(12) 0.12796(18) 0.38711(8) 0.0282(5) Uani 1 d . .
C3 C -0.10310(13) 0.0349(2) 0.37911(9) 0.0344(5) Uani 1 d . .
H3 H -0.154 0.0328 0.3755 0.041 Uiso 1 calc . .
C4 C -0.06567(14) -0.05478(19) 0.37633(9) 0.0375(6) Uani 1 d . .
H4 H -0.0906 -0.1174 0.3705 0.045 Uiso 1 calc . .
C5 C 0.00849(14) -0.05156(18) 0.38211(9) 0.0360(5) Uani 1 d . .
H5 H 0.0343 -0.113 0.3809 0.043 Uiso 1 calc . .
C6 C 0.04638(13) 0.03968(18) 0.38969(9) 0.0320(5) Uani 1 d . .
C7 C -0.11156(12) 0.2216(2) 0.39482(8) 0.0313(5) Uani 1 d . .
H7 H -0.0791 0.2818 0.3961 0.038 Uiso 1 calc . .
C8 C -0.13729(16) 0.2142(3) 0.44410(10) 0.0468(7) Uani 1 d . .
H8A H -0.1719 0.1585 0.443 0.07 Uiso 1 calc . .
H8B H -0.1603 0.278 0.4507 0.07 Uiso 1 calc . .
H8C H -0.096 0.2012 0.47 0.07 Uiso 1 calc . .
C9 C -0.17587(14) 0.2396(2) 0.35428(10) 0.0413(6) Uani 1 d . .
H9A H -0.1591 0.2479 0.3232 0.062 Uiso 1 calc . .
H9B H -0.2013 0.301 0.3614 0.062 Uiso 1 calc . .
H9C H -0.2085 0.1813 0.3522 0.062 Uiso 1 calc . .
C10 C 0.12816(14) 0.0359(2) 0.39747(12) 0.0468(7) Uani 1 d . .
H10 H 0.1464 0.1067 0.4035 0.056 Uiso 1 calc . .
C11 C 0.1586(2) -0.0281(3) 0.44275(16) 0.0766(12) Uani 1 d . .
H11A H 0.1519 -0.1003 0.4349 0.115 Uiso 1 calc . .
H11B H 0.1332 -0.011 0.4695 0.115 Uiso 1 calc . .
H11C H 0.2099 -0.0138 0.4526 0.115 Uiso 1 calc . .
C12 C 0.15559(16) -0.0042(3) 0.35310(16) 0.0622(9) Uani 1 d . .
H12A H 0.1376 -0.0733 0.346 0.093 Uiso 1 calc . .
H12B H 0.2083 -0.0049 0.3596 0.093 Uiso 1 calc . .
H12C H 0.1386 0.0396 0.3251 0.093 Uiso 1 calc . .
C13 C 0.02192(16) 0.3879(2) 0.46875(11) 0.0488(7) Uani 1 d . .
H13A H 0.0494 0.4289 0.4949 0.073 Uiso 1 calc . .
H13B H -0.0211 0.361 0.4795 0.073 Uiso 1 calc . .
H13C H 0.0077 0.43 0.4397 0.073 Uiso 1 calc . .
C14 C 0.08654(19) 0.1869(3) 0.50427(10) 0.0559(9) Uani 1 d . .
H14A H 0.1287 0.144 0.5038 0.084 Uiso 1 calc . .
H14B H 0.0433 0.1446 0.5001 0.084 Uiso 1 calc . .
H14C H 0.0918 0.2226 0.5355 0.084 Uiso 1 calc . .
C15 C 0.26675(14) 0.4719(2) 0.43603(9) 0.0378(6) Uani 1 d . .
H15A H 0.2396 0.5275 0.4476 0.057 Uiso 1 calc . .
H15B H 0.2928 0.4975 0.4111 0.057 Uiso 1 calc . .
H15C H 0.301 0.4445 0.4634 0.057 Uiso 1 calc . .
C16 C 0.25683(13) 0.2599(2) 0.39317(10) 0.0379(6) Uani 1 d . .
H16A H 0.2774 0.2228 0.4228 0.057 Uiso 1 calc . .
H16B H 0.2956 0.2843 0.377 0.057 Uiso 1 calc . .
H16C H 0.2252 0.2147 0.3711 0.057 Uiso 1 calc . .
C17 C 0.14717(11) 0.50293(16) 0.33333(7) 0.0216(4) Uani 1 d . .
C18 C 0.11061(12) 0.59235(17) 0.34339(8) 0.0276(4) Uani 1 d . .
C19 C 0.11543(15) 0.67905(17) 0.31552(9) 0.0347(5) Uani 1 d . .
H19 H 0.0901 0.7383 0.322 0.042 Uiso 1 calc . .
C20 C 0.15596(15) 0.68133(18) 0.27886(10) 0.0377(6) Uani 1 d . .
H20 H 0.1593 0.7417 0.2608 0.045 Uiso 1 calc . .
C21 C 0.19163(13) 0.59436(19) 0.26892(9) 0.0341(5) Uani 1 d . .
H21 H 0.2198 0.5958 0.2438 0.041 Uiso 1 calc . .
C22 C 0.18733(11) 0.50429(17) 0.29486(8) 0.0254(4) Uani 1 d . .
C23 C 0.06892(16) 0.5973(2) 0.38515(10) 0.0420(6) Uani 1 d . .
H23 H 0.0664 0.5272 0.3985 0.05 Uiso 1 calc . .
C24 C -0.00786(16) 0.6365(2) 0.37003(12) 0.0511(7) Uani 1 d . .
H24A H -0.0066 0.7066 0.3586 0.077 Uiso 1 calc . .
H24B H -0.0328 0.6338 0.398 0.077 Uiso 1 calc . .
H24C H -0.0334 0.594 0.3437 0.077 Uiso 1 calc . .
C25 C 0.1084(2) 0.6649(4) 0.42590(12) 0.0778(13) Uani 1 d . .
H25A H 0.1577 0.6401 0.4359 0.117 Uiso 1 calc . .
H25B H 0.0833 0.663 0.4538 0.117 Uiso 1 calc . .
H25C H 0.1096 0.7347 0.414 0.117 Uiso 1 calc . .
C26 C 0.22813(12) 0.41181(19) 0.28254(8) 0.0295(5) Uani 1 d . .
H26 H 0.2144 0.3536 0.302 0.035 Uiso 1 calc . .
C27 C 0.20946(15) 0.3828(2) 0.22858(9) 0.0394(6) Uani 1 d . .
H27A H 0.1581 0.3669 0.2203 0.059 Uiso 1 calc . .
H27B H 0.2377 0.3234 0.2224 0.059 Uiso 1 calc . .
H27C H 0.2207 0.4397 0.2085 0.059 Uiso 1 calc . .
C28 C 0.30897(13) 0.4284(2) 0.29741(11) 0.0450(6) Uani 1 d . .
H28A H 0.3244 0.4824 0.2774 0.067 Uiso 1 calc . .
H28B H 0.3345 0.3656 0.2925 0.067 Uiso 1 calc . .
H28C H 0.3199 0.4479 0.3318 0.067 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In N1 2.0820(17) . ?
In N2 2.0826(17) . ?
In Cl1 2.3977(5) . ?
In Cl2 2.4010(6) . ?
K Cl2 3.0428(8) 4_455 ?
K C21 3.111(2) . ?
K Cl1 3.1142(8) . ?
K C20 3.164(3) . ?
K C5 3.194(2) 4_455 ?
K C22 3.211(2) . ?
K C4 3.243(3) 4_455 ?
K C19 3.292(2) . ?
K C6 3.318(2) 4_455 ?
K C17 3.386(2) . ?
K C3 3.412(3) 4_455 ?
K C18 3.420(2) . ?
Cl2 K 3.0429(8) 4_445 ?
Si1 O 1.6412(17) . ?
Si1 N1 1.7188(18) . ?
Si1 C14 1.855(3) . ?
Si1 C13 1.861(3) . ?
Si2 O 1.6431(17) . ?
Si2 N2 1.7205(17) . ?
Si2 C15 1.856(2) . ?
Si2 C16 1.870(3) . ?
N1 C1 1.427(3) . ?
N2 C17 1.419(3) . ?
C1 C6 1.416(3) . ?
C1 C2 1.419(3) . ?
C1 K 3.478(2) 4_445 ?
C2 C3 1.394(3) . ?
C2 C7 1.520(3) . ?
C3 C4 1.387(4) . ?
C3 K 3.412(3) 4_445 ?
C3 H3 0.95 . ?
C4 C5 1.383(4) . ?
C4 K 3.243(3) 4_445 ?
C4 H4 0.95 . ?
C5 C6 1.397(3) . ?
C5 K 3.194(2) 4_445 ?
C5 H5 0.95 . ?
C6 C10 1.523(3) . ?
C6 K 3.318(2) 4_445 ?
C7 C9 1.527(3) . ?
C7 C8 1.537(3) . ?
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 C12 1.517(5) . ?
C10 C11 1.544(4) . ?
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 C22 1.417(3) . ?
C17 C18 1.419(3) . ?
C18 C19 1.394(3) . ?
C18 C23 1.516(3) . ?
C19 C20 1.380(4) . ?
C19 H19 0.95 . ?
C20 C21 1.382(4) . ?
C20 H20 0.95 . ?
C21 C22 1.400(3) . ?
C21 H21 0.95 . ?
C22 C26 1.514(3) . ?
C23 C24 1.528(4) . ?
C23 C25 1.531(5) . ?
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 C28 1.527(3) . ?
C26 C27 1.532(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 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 In N2 107.57(7) . . ?
N1 In Cl1 119.50(5) . . ?
N2 In Cl1 109.41(5) . . ?
N1 In Cl2 110.01(6) . . ?
N2 In Cl2 114.29(5) . . ?
Cl1 In Cl2 96.00(2) . . ?
Cl2 K C21 114.73(5) 4_455 . ?
Cl2 K Cl1 90.71(2) 4_455 . ?
C21 K Cl1 114.88(5) . . ?
Cl2 K C20 89.38(5) 4_455 . ?
C21 K C20 25.44(7) . . ?
Cl1 K C20 115.73(5) . . ?
Cl2 K C5 102.56(5) 4_455 4_455 ?
C21 K C5 121.15(7) . 4_455 ?
Cl1 K C5 108.09(5) . 4_455 ?
C20 K C5 134.36(7) . 4_455 ?
Cl2 K C22 128.98(5) 4_455 . ?
C21 K C22 25.52(6) . . ?
Cl1 K C22 91.76(4) . . ?
C20 K C22 44.82(6) . . ?
C5 K C22 124.68(6) 4_455 . ?
Cl2 K C4 120.75(5) 4_455 4_455 ?
C21 K C4 96.70(7) . 4_455 ?
Cl1 K C4 120.70(5) . 4_455 ?
C20 K C4 113.56(8) . 4_455 ?
C5 K C4 24.80(7) 4_455 4_455 ?
C22 K C4 101.04(6) . 4_455 ?
Cl2 K C19 78.27(5) 4_455 . ?
C21 K C19 43.50(7) . . ?
Cl1 K C19 93.71(5) . . ?
C20 K C19 24.58(7) . . ?
C5 K C19 158.13(7) 4_455 . ?
C22 K C19 50.71(6) . . ?
C4 K C19 137.96(7) 4_455 . ?
Cl2 K C6 78.77(4) 4_455 4_455 ?
C21 K C6 127.84(7) . 4_455 ?
Cl1 K C6 115.00(5) . 4_455 ?
C20 K C6 127.87(7) . 4_455 ?
C5 K C6 24.69(6) 4_455 4_455 ?
C22 K C6 142.60(6) . 4_455 ?
C4 K C6 43.44(6) 4_455 4_455 ?
C19 K C6 143.16(6) . 4_455 ?
Cl2 K C17 113.94(4) 4_455 . ?
C21 K C17 43.68(5) . . ?
Cl1 K C17 71.28(4) . . ?
C20 K C17 50.87(6) . . ?
C5 K C17 143.47(6) 4_455 . ?
C22 K C17 24.63(5) . . ?
C4 K C17 123.00(6) 4_455 . ?
C19 K C17 42.61(5) . . ?
C6 K C17 166.38(6) 4_455 . ?
Cl2 K C3 112.11(4) 4_455 4_455 ?
C21 K C3 81.05(6) . 4_455 ?
Cl1 K C3 144.35(5) . 4_455 ?
C20 K C3 92.42(7) . 4_455 ?
C5 K C3 42.17(7) 4_455 4_455 ?
C22 K C3 94.04(6) . 4_455 ?
C4 K C3 23.88(7) 4_455 4_455 ?
C19 K C3 116.87(7) . 4_455 ?
C6 K C3 48.94(6) 4_455 4_455 ?
C17 K C3 118.66(6) . 4_455 ?
Cl2 K C18 90.05(4) 4_455 . ?
C21 K C18 50.22(6) . . ?
Cl1 K C18 72.73(4) . . ?
C20 K C18 43.01(6) . . ?
C5 K C18 167.31(6) 4_455 . ?
C22 K C18 43.07(6) . . ?
C4 K C18 143.97(6) 4_455 . ?
C19 K C18 23.87(6) . . ?
C6 K C18 166.23(6) 4_455 . ?
C17 K C18 24.06(5) . . ?
C3 K C18 131.22(6) 4_455 . ?
In Cl1 K 100.39(2) . . ?
In Cl2 K 104.01(2) . 4_445 ?
O Si1 N1 107.65(9) . . ?
O Si1 C14 110.47(12) . . ?
N1 Si1 C14 111.33(12) . . ?
O Si1 C13 106.51(11) . . ?
N1 Si1 C13 112.50(12) . . ?
C14 Si1 C13 108.28(16) . . ?
O Si2 N2 106.79(9) . . ?
O Si2 C15 110.33(10) . . ?
N2 Si2 C15 111.85(10) . . ?
O Si2 C16 106.37(11) . . ?
N2 Si2 C16 112.34(10) . . ?
C15 Si2 C16 108.99(12) . . ?
Si1 O Si2 140.40(10) . . ?
C1 N1 Si1 125.90(14) . . ?
C1 N1 In 119.64(13) . . ?
Si1 N1 In 114.39(9) . . ?
C17 N2 Si2 127.15(14) . . ?
C17 N2 In 119.04(12) . . ?
Si2 N2 In 113.57(9) . . ?
C6 C1 C2 119.2(2) . . ?
C6 C1 N1 120.4(2) . . ?
C2 C1 N1 120.5(2) . . ?
C6 C1 K 71.67(12) . 4_445 ?
C2 C1 K 81.02(12) . 4_445 ?
N1 C1 K 118.22(12) . 4_445 ?
C3 C2 C1 119.2(2) . . ?
C3 C2 C7 118.9(2) . . ?
C1 C2 C7 121.7(2) . . ?
C4 C3 C2 121.8(2) . . ?
C4 C3 K 71.20(14) . 4_445 ?
C2 C3 K 83.86(14) . 4_445 ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
K C3 H3 116.2 4_445 . ?
C5 C4 C3 118.9(2) . . ?
C5 C4 K 75.62(15) . 4_445 ?
C3 C4 K 84.92(15) . 4_445 ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
K C4 H4 109.4 4_445 . ?
C4 C5 C6 121.8(2) . . ?
C4 C5 K 79.58(14) . 4_445 ?
C6 C5 K 82.61(14) . 4_445 ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
K C5 H5 108.5 4_445 . ?
C5 C6 C1 119.2(2) . . ?
C5 C6 C10 118.3(2) . . ?
C1 C6 C10 122.5(2) . . ?
C5 C6 K 72.70(14) . 4_445 ?
C1 C6 K 84.42(12) . 4_445 ?
C10 C6 K 114.70(18) . 4_445 ?
C2 C7 C9 113.7(2) . . ?
C2 C7 C8 109.8(2) . . ?
C9 C7 C8 109.6(2) . . ?
C2 C7 H7 107.8 . . ?
C9 C7 H7 107.8 . . ?
C8 C7 H7 107.8 . . ?
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 . . ?
C12 C10 C6 112.2(2) . . ?
C12 C10 C11 110.1(3) . . ?
C6 C10 C11 111.0(3) . . ?
C12 C10 H10 107.8 . . ?
C6 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
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 . . ?
C22 C17 C18 118.8(2) . . ?
C22 C17 N2 120.83(19) . . ?
C18 C17 N2 120.33(19) . . ?
C22 C17 K 70.78(11) . . ?
C18 C17 K 79.33(12) . . ?
N2 C17 K 119.51(12) . . ?
C19 C18 C17 119.3(2) . . ?
C19 C18 C23 119.0(2) . . ?
C17 C18 C23 121.6(2) . . ?
C19 C18 K 72.91(13) . . ?
C17 C18 K 76.61(12) . . ?
C23 C18 K 123.53(16) . . ?
C20 C19 C18 121.9(2) . . ?
C20 C19 K 72.50(14) . . ?
C18 C19 K 83.22(13) . . ?
C20 C19 H19 119 . . ?
C18 C19 H19 119 . . ?
K C19 H19 115.6 . . ?
C19 C20 C21 118.9(2) . . ?
C19 C20 K 82.92(15) . . ?
C21 C20 K 75.14(14) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
K C20 H20 111.9 . . ?
C20 C21 C22 121.7(2) . . ?
C20 C21 K 79.42(15) . . ?
C22 C21 K 81.24(13) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
K C21 H21 110.2 . . ?
C21 C22 C17 119.2(2) . . ?
C21 C22 C26 119.3(2) . . ?
C17 C22 C26 121.5(2) . . ?
C21 C22 K 73.24(13) . . ?
C17 C22 K 84.59(12) . . ?
C26 C22 K 114.20(13) . . ?
C18 C23 C24 113.5(2) . . ?
C18 C23 C25 110.1(3) . . ?
C24 C23 C25 108.9(2) . . ?
C18 C23 H23 108.1 . . ?
C24 C23 H23 108.1 . . ?
C25 C23 H23 108.1 . . ?
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 C28 110.3(2) . . ?
C22 C26 C27 112.61(19) . . ?
C28 C26 C27 110.5(2) . . ?
C22 C26 H26 107.7 . . ?
C28 C26 H26 107.7 . . ?
C27 C26 H26 107.7 . . ?
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 . . ?

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

data_2-benzene
_database_code_depnum_ccdc_archive 'CCDC 1863654'
_audit_update_record             
;
2018-08-23 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;

_audit_creation_date             2018-04-13T10:21:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C28 H46 Cl2 In K N2 O Si2, C3 H3'
_chemical_formula_sum            'C31 H49 Cl2 In K N2 O Si2'
_chemical_formula_weight         746.72

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   18.7078(2)
_cell_length_b                   13.15883(13)
_cell_length_c                   30.1739(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.7304(12)
_cell_angle_gamma                90
_cell_volume                     7272.85(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    120.0(1)
_cell_measurement_reflns_used    18797
_cell_measurement_theta_min      4.107
_cell_measurement_theta_max      73.489
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.326
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.137
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3096.0
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
11 0 4 0.1083
7 -7 1 0.132
-1 -8 -3 0.1647
-3 -8 -4 0.1672
-11 0 -4 0.0946
0 6 14 0.0864
5 8 -2 0.131
4 0 -19 0.0678
3 -2 -19 0.0671
-5 -2 19 0.0686
6 5 -14 0.1196
-7 0 -14 0.0826
6 -3 13 0.0988
7 1 14 0.0875
7 -6 -9 0.1105
12 0 -8 0.1096
-12 0 8 0.1066
6 -6 -13 0.0973
0 -2 -19 0.0604
1 1 -19 0.0503
-6 7 5 0.1667


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    8.385
_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_absorpt_correction_T_min  0.231
_exptl_absorpt_correction_T_max  0.836

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      120.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0010047
_diffrn_orient_matrix_ub_12      -0.0254049
_diffrn_orient_matrix_ub_13      0.0499748
_diffrn_orient_matrix_ub_21      0.0797036
_diffrn_orient_matrix_ub_22      -0.0361492
_diffrn_orient_matrix_ub_23      0.0059658
_diffrn_orient_matrix_ub_31      0.0267617
_diffrn_orient_matrix_ub_32      0.1084095
_diffrn_orient_matrix_ub_33      0.013688
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.034
_diffrn_reflns_number            24978
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.6771
_diffrn_reflns_theta_max         68.2491
_diffrn_reflns_theta_full        68.1328
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.9993
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_number_total             6662
_reflns_number_gt                6546
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0363P)²+7.4786P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6662
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0248
_refine_ls_wR_factor_ref         0.0652
_refine_ls_wR_factor_gt          0.0649
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.069

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
Cl Cl 0.3639 0.7018 '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'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.00924(2) 0.31993(2) 0.16715(2) 0.01840(5) Uani 1 d . .
K K -0.04749(2) 0.04082(3) 0.22687(2) 0.02794(10) Uani 1 d . .
Cl1 Cl 0.06311(3) 0.20992(5) 0.22829(2) 0.03658(12) Uani 1 d . .
Cl2 Cl -0.06767(3) 0.41020(4) 0.20817(2) 0.03625(12) Uani 1 d . .
Si1 Si -0.03414(3) 0.29150(4) 0.05967(2) 0.02477(11) Uani 1 d . .
Si2 Si 0.11728(3) 0.38008(4) 0.10197(2) 0.02131(11) Uani 1 d . .
O O 0.04799(8) 0.33916(12) 0.06374(5) 0.0278(3) Uani 1 d . .
N1 N -0.03770(9) 0.23526(12) 0.11068(5) 0.0206(3) Uani 1 d . .
N2 N 0.08152(8) 0.42162(12) 0.14700(5) 0.0199(3) Uani 1 d . .
C1 C -0.07079(11) 0.14012(14) 0.11702(6) 0.0203(4) Uani 1 d . .
C2 C -0.14523(11) 0.13513(15) 0.12048(6) 0.0233(4) Uani 1 d . .
C3 C -0.17578(11) 0.04108(17) 0.12748(7) 0.0299(4) Uani 1 d . .
H3 H -0.2255 0.038 0.1301 0.036 Uiso 1 calc . .
C4 C -0.13558(12) -0.04761(16) 0.13065(7) 0.0303(4) Uani 1 d . .
H4 H -0.1573 -0.1108 0.1355 0.036 Uiso 1 calc . .
C5 C -0.06319(12) -0.04343(15) 0.12668(7) 0.0268(4) Uani 1 d . .
H5 H -0.0357 -0.1045 0.1284 0.032 Uiso 1 calc . .
C6 C -0.02972(11) 0.04901(15) 0.12016(6) 0.0224(4) Uani 1 d . .
C7 C -0.19429(11) 0.22879(16) 0.11316(7) 0.0269(4) Uani 1 d . .
H7 H -0.1624 0.2897 0.1131 0.032 Uiso 1 calc . .
C8 C -0.23807(13) 0.24387(19) 0.15009(8) 0.0380(5) Uani 1 d . .
H8A H -0.272 0.187 0.1497 0.057 Uiso 1 calc . .
H8B H -0.2657 0.3075 0.1447 0.057 Uiso 1 calc . .
H8C H -0.2047 0.2468 0.1797 0.057 Uiso 1 calc . .
C9 C -0.24547(14) 0.2221(2) 0.06659(8) 0.0418(6) Uani 1 d . .
H9A H -0.2166 0.2121 0.0432 0.063 Uiso 1 calc . .
H9B H -0.2736 0.2852 0.0605 0.063 Uiso 1 calc . .
H9C H -0.279 0.1647 0.0662 0.063 Uiso 1 calc . .
C10 C 0.04924(12) 0.04681(16) 0.11491(8) 0.0321(5) Uani 1 d . .
H10 H 0.065 0.1183 0.1111 0.038 Uiso 1 calc . .
C11 C 0.05783(18) -0.0139(3) 0.07282(10) 0.0577(8) Uani 1 d . .
H11A H 0.0528 -0.0866 0.0785 0.087 Uiso 1 calc . .
H11B H 0.1061 -0.0007 0.0662 0.087 Uiso 1 calc . .
H11C H 0.02 0.007 0.0469 0.087 Uiso 1 calc . .
C12 C 0.10042(13) 0.0015(2) 0.15547(10) 0.0485(6) Uani 1 d . .
H12A H 0.0975 0.0408 0.1826 0.073 Uiso 1 calc . .
H12B H 0.1505 0.0033 0.1505 0.073 Uiso 1 calc . .
H12C H 0.0863 -0.0691 0.1596 0.073 Uiso 1 calc . .
C13 C -0.09990(13) 0.39943(19) 0.04566(9) 0.0407(5) Uani 1 d . .
H13A H -0.1026 0.4368 0.0734 0.061 Uiso 1 calc . .
H13B H -0.1483 0.3729 0.032 0.061 Uiso 1 calc . .
H13C H -0.0832 0.4452 0.0242 0.061 Uiso 1 calc . .
C14 C -0.05228(16) 0.1976(2) 0.01277(8) 0.0412(6) Uani 1 d . .
H14A H -0.0699 0.2331 -0.0159 0.062 Uiso 1 calc . .
H14B H -0.0894 0.1491 0.0181 0.062 Uiso 1 calc . .
H14C H -0.0071 0.1612 0.0114 0.062 Uiso 1 calc . .
C15 C 0.16634(13) 0.48341(17) 0.07845(8) 0.0324(5) Uani 1 d . .
H15A H 0.1915 0.4551 0.0558 0.049 Uiso 1 calc . .
H15B H 0.2021 0.5146 0.1029 0.049 Uiso 1 calc . .
H15C H 0.1312 0.535 0.0643 0.049 Uiso 1 calc . .
C16 C 0.18134(12) 0.27032(16) 0.11655(8) 0.0307(4) Uani 1 d . .
H16A H 0.1609 0.2216 0.1351 0.046 Uiso 1 calc . .
H16B H 0.2285 0.2949 0.1335 0.046 Uiso 1 calc . .
H16C H 0.1882 0.237 0.0887 0.046 Uiso 1 calc . .
C17 C 0.10096(10) 0.51069(14) 0.17342(6) 0.0204(4) Uani 1 d . .
C18 C 0.05767(11) 0.59961(15) 0.16446(7) 0.0250(4) Uani 1 d . .
C19 C 0.07838(14) 0.68660(15) 0.19063(8) 0.0323(5) Uani 1 d . .
H19 H 0.0492 0.7461 0.1849 0.039 Uiso 1 calc . .
C20 C 0.14026(14) 0.68810(16) 0.22463(8) 0.0353(5) Uani 1 d . .
H20 H 0.1541 0.7484 0.2415 0.042 Uiso 1 calc . .
C21 C 0.18173(12) 0.60087(18) 0.23383(8) 0.0328(5) Uani 1 d . .
H21 H 0.2242 0.602 0.2572 0.039 Uiso 1 calc . .
C22 C 0.16272(11) 0.51089(16) 0.20955(7) 0.0245(4) Uani 1 d . .
C23 C -0.00935(13) 0.60348(16) 0.12648(8) 0.0333(5) Uani 1 d . .
H23 H -0.0215 0.5321 0.1163 0.04 Uiso 1 calc . .
C24 C -0.07643(14) 0.6485(2) 0.14053(10) 0.0438(6) Uani 1 d . .
H24A H -0.086 0.6121 0.167 0.066 Uiso 1 calc . .
H24B H -0.1187 0.642 0.1155 0.066 Uiso 1 calc . .
H24C H -0.0677 0.7205 0.1481 0.066 Uiso 1 calc . .
C25 C 0.00669(18) 0.6622(3) 0.08611(10) 0.0595(9) Uani 1 d . .
H25A H 0.0178 0.733 0.0948 0.089 Uiso 1 calc . .
H25B H -0.0361 0.6597 0.0612 0.089 Uiso 1 calc . .
H25C H 0.0486 0.6315 0.0763 0.089 Uiso 1 calc . .
C26 C 0.20948(10) 0.41700(17) 0.22121(7) 0.0272(4) Uani 1 d . .
H26 H 0.185 0.3597 0.2022 0.033 Uiso 1 calc . .
C27 C 0.21806(13) 0.38621(19) 0.27093(8) 0.0362(5) Uani 1 d . .
H27A H 0.2386 0.4432 0.2903 0.054 Uiso 1 calc . .
H27B H 0.2509 0.3276 0.2772 0.054 Uiso 1 calc . .
H27C H 0.1702 0.3682 0.2771 0.054 Uiso 1 calc . .
C28 C 0.28437(12) 0.4333(2) 0.20933(9) 0.0435(6) Uani 1 d . .
H28A H 0.278 0.4542 0.1776 0.065 Uiso 1 calc . .
H28B H 0.3122 0.3697 0.2139 0.065 Uiso 1 calc . .
H28C H 0.3108 0.4863 0.2288 0.065 Uiso 1 calc . .
C29 C 0.2859(2) 0.2639(4) 0.00930(12) 0.0803(12) Uani 1 d . .
H29 H 0.3107 0.3267 0.0162 0.096 Uiso 1 calc . .
C30 C 0.3232(2) 0.1756(4) 0.01832(14) 0.0840(13) Uani 1 d . .
H30 H 0.374 0.1767 0.031 0.101 Uiso 1 calc . .
C31 C 0.2874(3) 0.0842(4) 0.00919(14) 0.0869(13) Uani 1 d . .
H31 H 0.3133 0.022 0.0153 0.104 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

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

 The benzene solvate is located on a two-fold rotation axis.

;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In N1 2.0755(15) . ?
In N2 2.0792(15) . ?
In Cl2 2.3952(5) . ?
In Cl1 2.3997(5) . ?
K Cl1 3.0330(7) . ?
K C21 3.090(2) 4_445 ?
K Cl2 3.1176(7) 4_445 ?
K C20 3.153(2) 4_445 ?
K C5 3.177(2) . ?
K C22 3.1883(19) 4_445 ?
K C4 3.249(2) . ?
K C19 3.286(2) 4_445 ?
K C6 3.3051(19) . ?
K C17 3.3814(18) 4_445 ?
K C18 3.412(2) 4_445 ?
K C3 3.439(2) . ?
Cl2 K 3.1177(7) 4_455 ?
Si1 O 1.6410(15) . ?
Si1 N1 1.7214(16) . ?
Si1 C14 1.857(2) . ?
Si1 C13 1.870(2) . ?
Si2 O 1.6409(15) . ?
Si2 N2 1.7211(16) . ?
Si2 C15 1.860(2) . ?
Si2 C16 1.871(2) . ?
N1 C1 1.426(2) . ?
N2 C17 1.423(2) . ?
C1 C6 1.417(3) . ?
C1 C2 1.419(3) . ?
C2 C3 1.397(3) . ?
C2 C7 1.526(3) . ?
C3 C4 1.381(3) . ?
C3 H3 0.95 . ?
C4 C5 1.385(3) . ?
C4 H4 0.95 . ?
C5 C6 1.400(3) . ?
C5 H5 0.95 . ?
C6 C10 1.518(3) . ?
C7 C8 1.524(3) . ?
C7 C9 1.534(3) . ?
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 C12 1.515(4) . ?
C10 C11 1.536(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 1.417(3) . ?
C17 C22 1.418(3) . ?
C17 K 3.3815(18) 4_455 ?
C18 C19 1.400(3) . ?
C18 C23 1.518(3) . ?
C18 K 3.412(2) 4_455 ?
C19 C20 1.382(4) . ?
C19 K 3.286(2) 4_455 ?
C19 H19 0.95 . ?
C20 C21 1.382(3) . ?
C20 K 3.153(2) 4_455 ?
C20 H20 0.95 . ?
C21 C22 1.400(3) . ?
C21 K 3.090(2) 4_455 ?
C21 H21 0.95 . ?
C22 C26 1.513(3) . ?
C22 K 3.1884(19) 4_455 ?
C23 C25 1.523(3) . ?
C23 C24 1.524(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 C28 1.530(3) . ?
C26 C27 1.531(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 C29 1.346(8) 2 ?
C29 C30 1.354(6) . ?
C29 H29 0.95 . ?
C30 C31 1.376(6) . ?
C30 H30 0.95 . ?
C31 C31 1.397(9) 2 ?
C31 H31 0.95 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 In N2 107.29(6) . . ?
N1 In Cl2 119.48(5) . . ?
N2 In Cl2 109.07(4) . . ?
N1 In Cl1 110.41(5) . . ?
N2 In Cl1 114.62(5) . . ?
Cl2 In Cl1 95.99(2) . . ?
Cl1 K C21 114.35(5) . 4_445 ?
Cl1 K Cl2 90.766(18) . 4_445 ?
C21 K Cl2 114.29(4) 4_445 4_445 ?
Cl1 K C20 88.90(5) . 4_445 ?
C21 K C20 25.54(6) 4_445 4_445 ?
Cl2 K C20 114.98(5) 4_445 4_445 ?
Cl1 K C5 101.55(4) . . ?
C21 K C5 121.96(6) 4_445 . ?
Cl2 K C5 108.92(4) 4_445 . ?
C20 K C5 134.67(6) 4_445 . ?
Cl1 K C22 128.68(4) . 4_445 ?
C21 K C22 25.70(5) 4_445 4_445 ?
Cl2 K C22 91.09(4) 4_445 4_445 ?
C20 K C22 45.04(6) 4_445 4_445 ?
C5 K C22 125.91(6) . 4_445 ?
Cl1 K C4 119.74(4) . . ?
C21 K C4 97.49(6) 4_445 . ?
Cl2 K C4 121.64(4) 4_445 . ?
C20 K C4 114.07(7) 4_445 . ?
C5 K C4 24.86(5) . . ?
C22 K C4 102.20(5) 4_445 . ?
Cl1 K C19 77.61(4) . 4_445 ?
C21 K C19 43.79(6) 4_445 4_445 ?
Cl2 K C19 92.93(4) 4_445 4_445 ?
C20 K C19 24.68(7) 4_445 4_445 ?
C5 K C19 158.15(6) . 4_445 ?
C22 K C19 51.07(6) 4_445 4_445 ?
C4 K C19 138.66(6) . 4_445 ?
Cl1 K C6 77.67(4) . . ?
C21 K C6 128.03(6) 4_445 . ?
Cl2 K C6 115.91(4) 4_445 . ?
C20 K C6 127.29(6) 4_445 . ?
C5 K C6 24.85(5) . . ?
C22 K C6 143.56(5) 4_445 . ?
C4 K C6 43.47(5) . . ?
C19 K C6 141.91(5) 4_445 . ?
Cl1 K C17 113.44(4) . 4_445 ?
C21 K C17 43.78(5) 4_445 4_445 ?
Cl2 K C17 70.58(3) 4_445 4_445 ?
C20 K C17 50.86(5) 4_445 4_445 ?
C5 K C17 144.98(5) . 4_445 ?
C22 K C17 24.71(5) 4_445 4_445 ?
C4 K C17 124.42(5) . 4_445 ?
C19 K C17 42.69(5) 4_445 4_445 ?
C6 K C17 167.73(5) . 4_445 ?
Cl1 K C18 89.50(4) . 4_445 ?
C21 K C18 50.56(6) 4_445 4_445 ?
Cl2 K C18 71.78(4) 4_445 4_445 ?
C20 K C18 43.20(6) 4_445 4_445 ?
C5 K C18 168.88(5) . 4_445 ?
C22 K C18 43.37(5) 4_445 4_445 ?
C4 K C18 145.37(5) . 4_445 ?
C19 K C18 24.03(5) 4_445 4_445 ?
C6 K C18 164.83(5) . 4_445 ?
C17 K C18 24.08(5) 4_445 4_445 ?
Cl1 K C3 111.39(4) . . ?
C21 K C3 81.77(6) 4_445 . ?
Cl2 K C3 145.01(4) 4_445 . ?
C20 K C3 92.97(6) 4_445 . ?
C5 K C3 42.05(5) . . ?
C22 K C3 95.02(5) 4_445 . ?
C4 K C3 23.61(5) . . ?
C19 K C3 117.45(6) 4_445 . ?
C6 K C3 48.78(5) . . ?
C17 K C3 119.72(5) 4_445 . ?
C18 K C3 132.26(5) 4_445 . ?
In Cl1 K 104.657(19) . . ?
In Cl2 K 100.802(19) . 4_455 ?
O Si1 N1 107.65(8) . . ?
O Si1 C14 109.54(10) . . ?
N1 Si1 C14 111.17(10) . . ?
O Si1 C13 106.83(10) . . ?
N1 Si1 C13 112.67(10) . . ?
C14 Si1 C13 108.85(13) . . ?
O Si2 N2 106.31(8) . . ?
O Si2 C15 110.63(9) . . ?
N2 Si2 C15 111.73(9) . . ?
O Si2 C16 106.77(9) . . ?
N2 Si2 C16 113.12(9) . . ?
C15 Si2 C16 108.17(10) . . ?
Si2 O Si1 140.52(9) . . ?
C1 N1 Si1 126.43(12) . . ?
C1 N1 In 118.93(12) . . ?
Si1 N1 In 114.61(8) . . ?
C17 N2 Si2 127.44(12) . . ?
C17 N2 In 118.27(11) . . ?
Si2 N2 In 114.01(8) . . ?
C6 C1 C2 118.87(17) . . ?
C6 C1 N1 120.49(17) . . ?
C2 C1 N1 120.64(17) . . ?
C6 C1 K 70.11(10) . . ?
C2 C1 K 81.29(11) . . ?
N1 C1 K 118.67(11) . . ?
C3 C2 C1 119.33(18) . . ?
C3 C2 C7 119.01(18) . . ?
C1 C2 C7 121.49(17) . . ?
C4 C3 C2 121.69(19) . . ?
C4 C3 K 70.43(12) . . ?
C2 C3 K 84.16(12) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
K C3 H3 116.6 . . ?
C3 C4 C5 119.27(19) . . ?
C3 C4 K 85.95(13) . . ?
C5 C4 K 74.68(12) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
K C4 H4 109.3 . . ?
C4 C5 C6 121.31(19) . . ?
C4 C5 K 80.46(12) . . ?
C6 C5 K 82.70(11) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
K C5 H5 107.4 . . ?
C5 C6 C1 119.52(18) . . ?
C5 C6 C10 118.07(18) . . ?
C1 C6 C10 122.36(18) . . ?
C5 C6 K 72.45(11) . . ?
C1 C6 K 86.12(11) . . ?
C10 C6 K 113.19(13) . . ?
C8 C7 C2 113.34(17) . . ?
C8 C7 C9 110.44(19) . . ?
C2 C7 C9 109.35(18) . . ?
C8 C7 H7 107.8 . . ?
C2 C7 H7 107.8 . . ?
C9 C7 H7 107.8 . . ?
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 . . ?
C12 C10 C6 113.09(19) . . ?
C12 C10 C11 107.9(2) . . ?
C6 C10 C11 111.3(2) . . ?
C12 C10 H10 108.1 . . ?
C6 C10 H10 108.1 . . ?
C11 C10 H10 108.1 . . ?
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 . . ?
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 119.32(18) . . ?
C18 C17 N2 120.15(17) . . ?
C22 C17 N2 120.52(17) . . ?
C18 C17 K 79.16(11) . 4_455 ?
C22 C17 K 70.00(10) . 4_455 ?
N2 C17 K 120.47(11) . 4_455 ?
C19 C18 C17 119.1(2) . . ?
C19 C18 C23 119.34(19) . . ?
C17 C18 C23 121.59(18) . . ?
C19 C18 K 72.92(12) . 4_455 ?
C17 C18 K 76.76(11) . 4_455 ?
C23 C18 K 122.30(13) . 4_455 ?
C20 C19 C18 121.6(2) . . ?
C20 C19 K 72.29(13) . 4_455 ?
C18 C19 K 83.04(12) . 4_455 ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
K C19 H19 115.9 4_455 . ?
C21 C20 C19 119.2(2) . . ?
C21 C20 K 74.67(13) . 4_455 ?
C19 C20 K 83.03(13) . 4_455 ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
K C20 H20 112.4 4_455 . ?
C20 C21 C22 121.7(2) . . ?
C20 C21 K 79.78(13) . 4_455 ?
C22 C21 K 81.07(12) . 4_455 ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
K C21 H21 110 4_455 . ?
C21 C22 C17 119.0(2) . . ?
C21 C22 C26 119.71(19) . . ?
C17 C22 C26 121.28(18) . . ?
C21 C22 K 73.22(12) . 4_455 ?
C17 C22 K 85.29(11) . 4_455 ?
C26 C22 K 112.99(12) . 4_455 ?
C18 C23 C25 110.7(2) . . ?
C18 C23 C24 113.8(2) . . ?
C25 C23 C24 109.43(19) . . ?
C18 C23 H23 107.5 . . ?
C25 C23 H23 107.5 . . ?
C24 C23 H23 107.5 . . ?
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 C28 110.17(19) . . ?
C22 C26 C27 112.61(17) . . ?
C28 C26 C27 110.37(18) . . ?
C22 C26 H26 107.8 . . ?
C28 C26 H26 107.8 . . ?
C27 C26 H26 107.8 . . ?
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 . . ?
C29 C29 C30 120.9(3) 2 . ?
C29 C29 H29 119.6 2 . ?
C30 C29 H29 119.6 . . ?
C29 C30 C31 120.0(4) . . ?
C29 C30 H30 120 . . ?
C31 C30 H30 120 . . ?
C30 C31 C31 119.1(3) . 2 ?
C30 C31 H31 120.4 . . ?
C31 C31 H31 120.4 2 . ?

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

data_1-(Et2O)2
_database_code_depnum_ccdc_archive 'CCDC 1863651'
_audit_update_record             
;
2018-08-23 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;

_audit_creation_date             2015-05-20T17:50:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H66 K2 N2 O3 Si2'
_chemical_formula_sum            'C36 H66 K2 N2 O3 Si2'
_chemical_formula_weight         709.28

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0422(4)
_cell_length_b                   11.9620(6)
_cell_length_c                   17.7445(10)
_cell_angle_alpha                93.171(4)
_cell_angle_beta                 96.478(4)
_cell_angle_gamma                92.102(4)
_cell_volume                     2112.73(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    120.01(10)
_cell_measurement_reflns_used    3927
_cell_measurement_theta_min      3.778
_cell_measurement_theta_max      28.517
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.2348
_exptl_crystal_size_mid          0.1728
_exptl_crystal_size_min          0.0389
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             772
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -2 20 0.113
4 16 -2 0.0272
7 8 -20 0.0819
-7 -8 20 0.0752
4 -6 22 0.0833
13 5 -10 0.0838
-10 3 -15 0.059
-5 -16 4 0.0042
-1 -4 25 0.1018
-10 -4 19 0.1086
-14 -2 2 0.0812
-7 2 -20 0.0753
6 4 -23 0.0839
-2 -16 5 0.0235
13 4 -11 0.0743


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
        (compiled Feb  9 2015,16:26:32)
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_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_T_max  0.991

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_ambient_temperature      120.01(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1712
_diffrn_orient_matrix_ub_11      0.0082073
_diffrn_orient_matrix_ub_12      -0.0583648
_diffrn_orient_matrix_ub_13      -0.0058406
_diffrn_orient_matrix_ub_21      0.0081422
_diffrn_orient_matrix_ub_22      0.007301
_diffrn_orient_matrix_ub_23      -0.038637
_diffrn_orient_matrix_ub_31      0.070207
_diffrn_orient_matrix_ub_32      0.0085821
_diffrn_orient_matrix_ub_33      0.0098651
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_number            15308
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.3452
_diffrn_reflns_theta_max         29.2917
_diffrn_reflns_theta_full        26.3154
_diffrn_measured_fraction_theta_full 0.9871
_diffrn_measured_fraction_theta_max 0.8209
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.821
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.821
_reflns_number_total             9496
_reflns_number_gt                6409
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
        (compiled Feb  9 2015,16:26:32)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
        (compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
        (compiled Feb  9 2015,16:26:32)
;
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0633P)²+1.1161P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9496
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0646
_refine_ls_wR_factor_ref         0.1593
_refine_ls_wR_factor_gt          0.1375
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.064

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'

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
K1 K 0.87143(7) 0.68100(5) 0.19563(4) 0.03397(18) Uani 1 d . .
K2 K 0.77297(8) 0.21609(5) 0.30513(4) 0.0383(2) Uani 1 d . .
Si1 Si 0.68797(8) 0.79479(6) 0.33117(5) 0.02525(19) Uani 1 d . .
Si2 Si 0.71671(8) 0.53866(6) 0.36276(5) 0.0280(2) Uani 1 d . .
O1 O 0.73186(18) 0.66275(15) 0.32669(11) 0.0251(4) Uani 1 d . .
O2 O 0.9978(2) 0.78085(18) 0.08798(12) 0.0352(5) Uani 1 d . .
O3 O 0.6575(2) 0.18780(19) 0.43199(14) 0.0464(6) Uani 1 d . .
N1 N 0.7512(2) 0.85336(18) 0.26041(13) 0.0261(5) Uani 1 d . .
N2 N 0.7702(2) 0.44010(19) 0.30586(14) 0.0320(6) Uani 1 d . .
C1 C 0.7850(3) 0.9495(2) 0.22992(15) 0.0223(6) Uani 1 d . .
C2 C 0.6922(3) 1.0034(2) 0.17729(17) 0.0280(6) Uani 1 d . .
C3 C 0.7330(3) 1.0953(2) 0.13986(17) 0.0335(7) Uani 1 d . .
H3 H 0.6701 1.1282 0.1045 0.04 Uiso 1 calc . .
C4 C 0.8636(3) 1.1403(2) 0.15283(18) 0.0373(8) Uani 1 d . .
H4 H 0.8899 1.2038 0.1273 0.045 Uiso 1 calc . .
C5 C 0.9543(3) 1.0909(2) 0.20352(18) 0.0341(7) Uani 1 d . .
H5 H 1.0442 1.1205 0.2118 0.041 Uiso 1 calc . .
C6 C 0.9185(3) 0.9991(2) 0.24309(16) 0.0263(6) Uani 1 d . .
C7 C 0.5513(3) 0.9512(3) 0.1583(2) 0.0400(8) Uani 1 d . .
H7 H 0.5272 0.9145 0.2045 0.048 Uiso 1 calc . .
C8 C 0.4447(4) 1.0358(4) 0.1379(3) 0.0664(12) Uani 1 d . .
H8C H 0.4476 1.0942 0.1791 0.1 Uiso 1 calc . .
H8B H 0.4623 1.0701 0.0909 0.1 Uiso 1 calc . .
H8A H 0.3559 0.9975 0.1305 0.1 Uiso 1 calc . .
C9 C 0.5480(4) 0.8607(4) 0.0952(3) 0.0657(12) Uani 1 d . .
H9C H 0.4566 0.828 0.0836 0.099 Uiso 1 calc . .
H9B H 0.5763 0.8932 0.0497 0.099 Uiso 1 calc . .
H9A H 0.6091 0.8023 0.1112 0.099 Uiso 1 calc . .
C10 C 1.0222(3) 0.9508(3) 0.29984(18) 0.0328(7) Uani 1 d . .
H10 H 0.9818 0.8795 0.3158 0.039 Uiso 1 calc . .
C11 C 1.0536(4) 1.0288(3) 0.3710(2) 0.0534(10) Uani 1 d . .
H11C H 1.1206 0.9956 0.4066 0.08 Uiso 1 calc . .
H11B H 1.0889 1.1013 0.3571 0.08 Uiso 1 calc . .
H11A H 0.9715 1.0395 0.3951 0.08 Uiso 1 calc . .
C12 C 1.1501(3) 0.9219(4) 0.2661(2) 0.0592(11) Uani 1 d . .
H12C H 1.2132 0.8912 0.305 0.089 Uiso 1 calc . .
H12B H 1.1288 0.8661 0.2234 0.089 Uiso 1 calc . .
H12A H 1.1907 0.9897 0.248 0.089 Uiso 1 calc . .
C13 C 0.7498(4) 0.8599(3) 0.42744(18) 0.0406(8) Uani 1 d . .
H13C H 0.7075 0.8203 0.466 0.061 Uiso 1 calc . .
H13B H 0.8474 0.8547 0.4366 0.061 Uiso 1 calc . .
H13A H 0.7269 0.9388 0.4302 0.061 Uiso 1 calc . .
C14 C 0.4999(3) 0.7912(3) 0.3265(2) 0.0401(8) Uani 1 d . .
H14C H 0.4721 0.755 0.3707 0.06 Uiso 1 calc . .
H14B H 0.4688 0.8679 0.3263 0.06 Uiso 1 calc . .
H14A H 0.4607 0.7488 0.2799 0.06 Uiso 1 calc . .
C15 C 0.8139(4) 0.5497(3) 0.45981(18) 0.0488(9) Uani 1 d . .
H15C H 0.7783 0.6091 0.4911 0.073 Uiso 1 calc . .
H15B H 0.8056 0.4782 0.4836 0.073 Uiso 1 calc . .
H15A H 0.9086 0.5676 0.4554 0.073 Uiso 1 calc . .
C16 C 0.5382(3) 0.5109(3) 0.3807(2) 0.0474(9) Uani 1 d . .
H16C H 0.5111 0.5713 0.4146 0.071 Uiso 1 calc . .
H16B H 0.4798 0.5076 0.3324 0.071 Uiso 1 calc . .
H16A H 0.5304 0.4393 0.4045 0.071 Uiso 1 calc . .
C17 C 0.8185(3) 0.4403(2) 0.23705(17) 0.0298(7) Uani 1 d . .
C18 C 0.9596(3) 0.4371(2) 0.23222(18) 0.0312(7) Uani 1 d . .
C19 C 1.0079(4) 0.4379(3) 0.1620(2) 0.0397(8) Uani 1 d . .
H19 H 1.1019 0.4364 0.1598 0.048 Uiso 1 calc . .
C20 C 0.9241(4) 0.4406(3) 0.0954(2) 0.0474(10) Uani 1 d . .
H20 H 0.9597 0.4425 0.0481 0.057 Uiso 1 calc . .
C21 C 0.7871(4) 0.4407(3) 0.0985(2) 0.0464(9) Uani 1 d . .
H21 H 0.729 0.4422 0.0524 0.056 Uiso 1 calc . .
C22 C 0.7317(3) 0.4388(2) 0.16680(19) 0.0360(7) Uani 1 d . .
C23 C 1.0561(3) 0.4407(3) 0.30414(19) 0.0383(8) Uani 1 d . .
H23 H 1.0055 0.4128 0.3452 0.046 Uiso 1 calc . .
C24 C 1.1775(4) 0.3677(3) 0.2998(3) 0.0650(12) Uani 1 d . .
H24C H 1.2347 0.3749 0.3485 0.098 Uiso 1 calc . .
H24B H 1.1466 0.2892 0.2886 0.098 Uiso 1 calc . .
H24A H 1.2289 0.3923 0.2594 0.098 Uiso 1 calc . .
C25 C 1.1047(4) 0.5609(3) 0.3279(2) 0.0494(9) Uani 1 d . .
H25C H 1.1672 0.5619 0.3745 0.074 Uiso 1 calc . .
H25B H 1.1505 0.5923 0.2874 0.074 Uiso 1 calc . .
H25A H 1.0278 0.6058 0.337 0.074 Uiso 1 calc . .
C26 C 0.5809(3) 0.4363(3) 0.1682(2) 0.0482(9) Uani 1 d . .
H26 H 0.5623 0.4086 0.2183 0.058 Uiso 1 calc . .
C27 C 0.5024(5) 0.3590(4) 0.1067(4) 0.105(2) Uani 1 d . .
H27A H 0.5371 0.2836 0.1089 0.158 Uiso 1 calc . .
H27B H 0.4074 0.356 0.1148 0.158 Uiso 1 calc . .
H27C H 0.512 0.3875 0.0568 0.158 Uiso 1 calc . .
C28 C 0.5243(4) 0.5508(3) 0.1627(3) 0.0667(12) Uani 1 d . .
H28A H 0.427 0.5449 0.1639 0.1 Uiso 1 calc . .
H28B H 0.5652 0.6002 0.2057 0.1 Uiso 1 calc . .
H28C H 0.544 0.5819 0.115 0.1 Uiso 1 calc . .
C29 C 0.9155(3) 0.8590(3) 0.0499(2) 0.0446(9) Uani 1 d . .
H29B H 0.9719 0.9249 0.0398 0.054 Uiso 1 calc . .
H29A H 0.849 0.885 0.0833 0.054 Uiso 1 calc . .
C30 C 0.8443(4) 0.8107(5) -0.0227(2) 0.0775(15) Uani 1 d . .
H30C H 0.789 0.8675 -0.0469 0.116 Uiso 1 calc . .
H30B H 0.9098 0.7862 -0.0564 0.116 Uiso 1 calc . .
H30A H 0.7868 0.7463 -0.0129 0.116 Uiso 1 calc . .
C31 C 1.1258(3) 0.7768(3) 0.06313(19) 0.0386(8) Uani 1 d . .
H31B H 1.1739 0.8507 0.0737 0.046 Uiso 1 calc . .
H31A H 1.1171 0.7585 0.0077 0.046 Uiso 1 calc . .
C32 C 1.2032(3) 0.6887(3) 0.1042(2) 0.0489(9) Uani 1 d . .
H32C H 1.2926 0.6854 0.0871 0.073 Uiso 1 calc . .
H32B H 1.2121 0.7076 0.159 0.073 Uiso 1 calc . .
H32A H 1.1555 0.6157 0.0931 0.073 Uiso 1 calc . .
C33 C 0.5193(4) 0.1686(4) 0.4310(3) 0.0759(15) Uani 1 d . .
H33B H 0.4801 0.2341 0.4554 0.091 Uiso 1 calc . .
H33A H 0.5011 0.1022 0.4597 0.091 Uiso 1 calc . .
C34 C 0.4577(5) 0.1498(4) 0.3512(4) 0.099(2) Uani 1 d . .
H34C H 0.3607 0.1363 0.3502 0.149 Uiso 1 calc . .
H34B H 0.4754 0.2161 0.3233 0.149 Uiso 1 calc . .
H34A H 0.4963 0.0846 0.3275 0.149 Uiso 1 calc . .
C35 C 0.7245(5) 0.2135(4) 0.5071(2) 0.0702(13) Uani 1 d . .
H35B H 0.707 0.1517 0.54 0.084 Uiso 1 calc . .
H35A H 0.6897 0.2828 0.5292 0.084 Uiso 1 calc . .
C36 C 0.8700(5) 0.2289(4) 0.5037(3) 0.0806(15) Uani 1 d . .
H36C H 0.9155 0.2464 0.555 0.121 Uiso 1 calc . .
H36B H 0.9043 0.1598 0.4823 0.121 Uiso 1 calc . .
H36A H 0.887 0.2906 0.4715 0.121 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 N1 2.695(2) . ?
K1 O2 2.716(2) . ?
K1 O1 2.8618(18) . ?
K1 C17 3.053(3) . ?
K1 C18 3.160(3) . ?
K1 C22 3.163(3) . ?
K1 C21 3.301(3) . ?
K1 C19 3.313(3) . ?
K1 C20 3.386(3) . ?
K1 C1 3.398(3) . ?
K1 Si1 3.4428(10) . ?
K1 C29 3.495(3) . ?
K2 O3 2.678(2) . ?
K2 N2 2.680(2) . ?
K2 C17 3.043(3) . ?
K2 C4 3.049(3) 1_545 ?
K2 C5 3.074(3) 1_545 ?
K2 C3 3.174(3) 1_545 ?
K2 C6 3.226(3) 1_545 ?
K2 C2 3.327(3) 1_545 ?
K2 C1 3.399(3) 1_545 ?
Si1 N1 1.648(2) . ?
Si1 O1 1.6554(19) . ?
Si1 C13 1.867(3) . ?
Si1 C14 1.880(3) . ?
Si2 N2 1.654(2) . ?
Si2 O1 1.6572(19) . ?
Si2 C15 1.877(4) . ?
Si2 C16 1.877(3) . ?
O2 C31 1.407(3) . ?
O2 C29 1.419(4) . ?
O3 C33 1.396(5) . ?
O3 C35 1.435(5) . ?
N1 C1 1.347(3) . ?
N2 C17 1.364(4) . ?
C1 C6 1.435(4) . ?
C1 C2 1.438(4) . ?
C1 K2 3.399(3) 1_565 ?
C2 C3 1.388(4) . ?
C2 C7 1.520(4) . ?
C2 K2 3.328(3) 1_565 ?
C3 C4 1.389(4) . ?
C3 K2 3.174(3) 1_565 ?
C3 H3 0.95 . ?
C4 C5 1.378(5) . ?
C4 K2 3.049(3) 1_565 ?
C4 H4 0.95 . ?
C5 C6 1.393(4) . ?
C5 K2 3.074(3) 1_565 ?
C5 H5 0.95 . ?
C6 C10 1.518(4) . ?
C6 K2 3.226(3) 1_565 ?
C7 C9 1.510(5) . ?
C7 C8 1.528(5) . ?
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 C12 1.521(4) . ?
C10 C11 1.523(4) . ?
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 H13C 0.98 . ?
C13 H13B 0.98 . ?
C13 H13A 0.98 . ?
C14 H14C 0.98 . ?
C14 H14B 0.98 . ?
C14 H14A 0.98 . ?
C15 H15C 0.98 . ?
C15 H15B 0.98 . ?
C15 H15A 0.98 . ?
C16 H16C 0.98 . ?
C16 H16B 0.98 . ?
C16 H16A 0.98 . ?
C17 C18 1.430(4) . ?
C17 C22 1.437(4) . ?
C18 C19 1.388(4) . ?
C18 C23 1.511(4) . ?
C19 C20 1.373(5) . ?
C19 H19 0.95 . ?
C20 C21 1.383(5) . ?
C20 H20 0.95 . ?
C21 C22 1.391(5) . ?
C21 H21 0.95 . ?
C22 C26 1.517(5) . ?
C23 C25 1.522(5) . ?
C23 C24 1.532(5) . ?
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 C28 1.507(5) . ?
C26 C27 1.519(6) . ?
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 1.478(5) . ?
C29 H29B 0.99 . ?
C29 H29A 0.99 . ?
C30 H30C 0.98 . ?
C30 H30B 0.98 . ?
C30 H30A 0.98 . ?
C31 C32 1.504(5) . ?
C31 H31B 0.99 . ?
C31 H31A 0.99 . ?
C32 H32C 0.98 . ?
C32 H32B 0.98 . ?
C32 H32A 0.98 . ?
C33 C34 1.480(7) . ?
C33 H33B 0.99 . ?
C33 H33A 0.99 . ?
C34 H34C 0.98 . ?
C34 H34B 0.98 . ?
C34 H34A 0.98 . ?
C35 C36 1.474(6) . ?
C35 H35B 0.99 . ?
C35 H35A 0.99 . ?
C36 H36C 0.98 . ?
C36 H36B 0.98 . ?
C36 H36A 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 K1 O2 102.56(7) . . ?
N1 K1 O1 56.48(6) . . ?
O2 K1 O1 158.33(6) . . ?
N1 K1 C17 121.25(7) . . ?
O2 K1 C17 135.68(7) . . ?
O1 K1 C17 65.92(7) . . ?
N1 K1 C18 139.21(8) . . ?
O2 K1 C18 115.97(7) . . ?
O1 K1 C18 83.54(7) . . ?
C17 K1 C18 26.55(8) . . ?
N1 K1 C22 122.14(8) . . ?
O2 K1 C22 122.14(8) . . ?
O1 K1 C22 77.86(7) . . ?
C17 K1 C22 26.67(8) . . ?
C18 K1 C22 45.55(8) . . ?
N1 K1 C21 138.80(9) . . ?
O2 K1 C21 97.49(8) . . ?
O1 K1 C21 102.55(8) . . ?
C17 K1 C21 45.04(8) . . ?
C18 K1 C21 50.90(9) . . ?
C22 K1 C21 24.74(8) . . ?
N1 K1 C19 163.82(8) . . ?
O2 K1 C19 92.58(7) . . ?
O1 K1 C19 107.81(7) . . ?
C17 K1 C19 44.88(8) . . ?
C18 K1 C19 24.62(7) . . ?
C22 K1 C19 50.87(8) . . ?
C21 K1 C19 42.05(9) . . ?
N1 K1 C20 162.48(9) . . ?
O2 K1 C20 84.21(7) . . ?
O1 K1 C20 117.43(7) . . ?
C17 K1 C20 51.94(8) . . ?
C18 K1 C20 43.15(8) . . ?
C22 K1 C20 43.33(9) . . ?
C21 K1 C20 23.83(9) . . ?
C19 K1 C20 23.61(8) . . ?
N1 K1 C1 21.88(6) . . ?
O2 K1 C1 80.73(6) . . ?
O1 K1 C1 78.10(6) . . ?
C17 K1 C1 143.08(7) . . ?
C18 K1 C1 157.99(7) . . ?
C22 K1 C1 138.86(8) . . ?
C21 K1 C1 145.52(9) . . ?
C19 K1 C1 170.26(8) . . ?
C20 K1 C1 158.79(8) . . ?
N1 K1 Si1 27.89(5) . . ?
O2 K1 Si1 130.29(5) . . ?
O1 K1 Si1 28.59(4) . . ?
C17 K1 Si1 93.91(6) . . ?
C18 K1 Si1 111.84(6) . . ?
C22 K1 Si1 100.68(6) . . ?
C21 K1 Si1 123.47(7) . . ?
C19 K1 Si1 136.32(6) . . ?
C20 K1 Si1 143.59(6) . . ?
C1 K1 Si1 49.60(4) . . ?
N1 K1 C29 85.79(7) . . ?
O2 K1 C29 22.19(7) . . ?
O1 K1 C29 141.41(7) . . ?
C17 K1 C29 146.20(9) . . ?
C18 K1 C29 134.84(8) . . ?
C22 K1 C29 123.17(9) . . ?
C21 K1 C29 101.45(9) . . ?
C19 K1 C29 110.28(8) . . ?
C20 K1 C29 96.02(8) . . ?
C1 K1 C29 65.10(7) . . ?
Si1 K1 C29 113.32(6) . . ?
O3 K2 N2 98.46(7) . . ?
O3 K2 C17 124.96(7) . . ?
N2 K2 C17 26.63(7) . . ?
O3 K2 C4 154.69(8) . 1_545 ?
N2 K2 C4 105.53(8) . 1_545 ?
C17 K2 C4 78.94(8) . 1_545 ?
O3 K2 C5 139.40(8) . 1_545 ?
N2 K2 C5 119.10(8) . 1_545 ?
C17 K2 C5 93.98(8) . 1_545 ?
C4 K2 C5 26.02(8) 1_545 1_545 ?
O3 K2 C3 133.69(8) . 1_545 ?
N2 K2 C3 113.81(8) . 1_545 ?
C17 K2 C3 90.11(8) . 1_545 ?
C4 K2 C3 25.70(8) 1_545 1_545 ?
C5 K2 C3 44.75(8) 1_545 1_545 ?
O3 K2 C6 114.63(7) . 1_545 ?
N2 K2 C6 144.01(7) . 1_545 ?
C17 K2 C6 119.39(7) . 1_545 ?
C4 K2 C6 45.39(8) 1_545 1_545 ?
C5 K2 C6 25.41(7) 1_545 1_545 ?
C3 K2 C6 51.63(8) 1_545 1_545 ?
O3 K2 C2 111.32(7) . 1_545 ?
N2 K2 C2 136.01(8) . 1_545 ?
C17 K2 C2 114.27(8) . 1_545 ?
C4 K2 C2 44.41(7) 1_545 1_545 ?
C5 K2 C2 51.21(8) 1_545 1_545 ?
C3 K2 C2 24.51(7) 1_545 1_545 ?
C6 K2 C2 43.65(7) 1_545 1_545 ?
O3 K2 C1 102.90(7) . 1_545 ?
N2 K2 C1 156.96(7) . 1_545 ?
C17 K2 C1 130.91(7) . 1_545 ?
C4 K2 C1 52.24(7) 1_545 1_545 ?
C5 K2 C1 44.21(7) 1_545 1_545 ?
C3 K2 C1 43.80(7) 1_545 1_545 ?
C6 K2 C1 24.84(7) 1_545 1_545 ?
C2 K2 C1 24.67(7) 1_545 1_545 ?
N1 Si1 O1 105.74(10) . . ?
N1 Si1 C13 114.72(14) . . ?
O1 Si1 C13 108.78(13) . . ?
N1 Si1 C14 115.53(13) . . ?
O1 Si1 C14 106.56(13) . . ?
C13 Si1 C14 105.13(16) . . ?
N1 Si1 K1 49.93(8) . . ?
O1 Si1 K1 55.82(6) . . ?
C13 Si1 K1 128.48(11) . . ?
C14 Si1 K1 126.15(12) . . ?
N2 Si2 O1 110.23(11) . . ?
N2 Si2 C15 112.82(15) . . ?
O1 Si2 C15 106.96(14) . . ?
N2 Si2 C16 112.45(15) . . ?
O1 Si2 C16 109.59(13) . . ?
C15 Si2 C16 104.50(17) . . ?
N2 Si2 K1 71.07(8) . . ?
O1 Si2 K1 39.53(6) . . ?
C15 Si2 K1 118.70(12) . . ?
C16 Si2 K1 131.57(12) . . ?
Si1 O1 Si2 145.39(12) . . ?
Si1 O1 K1 95.59(8) . . ?
Si2 O1 K1 118.84(9) . . ?
C31 O2 C29 112.9(2) . . ?
C31 O2 K1 135.53(18) . . ?
C29 O2 K1 111.54(17) . . ?
C33 O3 C35 112.9(3) . . ?
C33 O3 K2 122.3(3) . . ?
C35 O3 K2 123.6(2) . . ?
C1 N1 Si1 146.6(2) . . ?
C1 N1 K1 109.90(16) . . ?
Si1 N1 K1 102.18(10) . . ?
C17 N2 Si2 133.79(19) . . ?
C17 N2 K2 91.67(15) . . ?
Si2 N2 K2 134.29(12) . . ?
N1 C1 C6 122.0(2) . . ?
N1 C1 C2 121.7(3) . . ?
C6 C1 C2 116.1(2) . . ?
N1 C1 K1 48.23(13) . . ?
C6 C1 K1 97.24(15) . . ?
C2 C1 K1 121.53(18) . . ?
N1 C1 K2 128.06(17) . 1_565 ?
C6 C1 K2 70.82(14) . 1_565 ?
C2 C1 K2 74.87(15) . 1_565 ?
K1 C1 K2 163.37(10) . 1_565 ?
C3 C2 C1 121.0(3) . . ?
C3 C2 C7 120.4(3) . . ?
C1 C2 C7 118.4(2) . . ?
C3 C2 K2 71.53(18) . 1_565 ?
C1 C2 K2 80.47(16) . 1_565 ?
C7 C2 K2 124.04(19) . 1_565 ?
C2 C3 C4 121.5(3) . . ?
C2 C3 K2 83.96(18) . 1_565 ?
C4 C3 K2 72.15(18) . 1_565 ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
K2 C3 H3 114.9 1_565 . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 K2 77.98(18) . 1_565 ?
C3 C4 K2 82.15(17) . 1_565 ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
K2 C4 H4 109.7 1_565 . ?
C4 C5 C6 122.2(3) . . ?
C4 C5 K2 76.00(17) . 1_565 ?
C6 C5 K2 83.43(16) . 1_565 ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
K2 C5 H5 111.6 1_565 . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 C10 119.6(3) . . ?
C1 C6 C10 120.0(2) . . ?
C5 C6 K2 71.17(16) . 1_565 ?
C1 C6 K2 84.34(15) . 1_565 ?
C10 C6 K2 115.59(18) . 1_565 ?
C9 C7 C2 110.5(3) . . ?
C9 C7 C8 110.1(3) . . ?
C2 C7 C8 113.9(3) . . ?
C9 C7 H7 107.4 . . ?
C2 C7 H7 107.4 . . ?
C8 C7 H7 107.4 . . ?
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 C12 112.9(3) . . ?
C6 C10 C11 111.2(3) . . ?
C12 C10 C11 110.8(3) . . ?
C6 C10 H10 107.2 . . ?
C12 C10 H10 107.2 . . ?
C11 C10 H10 107.2 . . ?
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 H13C 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13C C13 H13B 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
H13C C13 H13A 109.5 . . ?
H13B C13 H13A 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
H14C C14 H14A 109.5 . . ?
H14B C14 H14A 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15C C15 H15B 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
H15C C15 H15A 109.5 . . ?
H15B C15 H15A 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16C C16 H16B 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
H16C C16 H16A 109.5 . . ?
H16B C16 H16A 109.5 . . ?
N2 C17 C18 120.5(3) . . ?
N2 C17 C22 122.2(3) . . ?
C18 C17 C22 117.2(3) . . ?
N2 C17 K2 61.71(13) . . ?
C18 C17 K2 99.49(17) . . ?
C22 C17 K2 106.91(18) . . ?
N2 C17 K1 109.93(16) . . ?
C18 C17 K1 80.91(16) . . ?
C22 C17 K1 80.92(16) . . ?
K2 C17 K1 170.62(12) . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 C23 120.1(3) . . ?
C17 C18 C23 119.7(3) . . ?
C19 C18 K1 83.88(18) . . ?
C17 C18 K1 72.55(15) . . ?
C23 C18 K1 110.47(18) . . ?
C20 C19 C18 122.1(3) . . ?
C20 C19 K1 81.18(19) . . ?
C18 C19 K1 71.50(17) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
K1 C19 H19 119.1 . . ?
C19 C20 C21 118.9(3) . . ?
C19 C20 K1 75.21(18) . . ?
C21 C20 K1 74.62(19) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
K1 C20 H20 120.8 . . ?
C20 C21 C22 122.1(3) . . ?
C20 C21 K1 81.6(2) . . ?
C22 C21 K1 72.07(18) . . ?
C20 C21 H21 119 . . ?
C22 C21 H21 119 . . ?
K1 C21 H21 118 . . ?
C21 C22 C17 119.6(3) . . ?
C21 C22 C26 120.9(3) . . ?
C17 C22 C26 119.5(3) . . ?
C21 C22 K1 83.20(19) . . ?
C17 C22 K1 72.41(15) . . ?
C26 C22 K1 114.06(19) . . ?
C18 C23 C25 110.4(3) . . ?
C18 C23 C24 114.8(3) . . ?
C25 C23 C24 109.3(3) . . ?
C18 C23 H23 107.4 . . ?
C25 C23 H23 107.4 . . ?
C24 C23 H23 107.4 . . ?
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 . . ?
C28 C26 C22 112.5(3) . . ?
C28 C26 C27 107.6(3) . . ?
C22 C26 C27 114.5(3) . . ?
C28 C26 H26 107.3 . . ?
C22 C26 H26 107.3 . . ?
C27 C26 H26 107.3 . . ?
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 112.4(3) . . ?
O2 C29 K1 46.28(13) . . ?
C30 C29 K1 110.1(3) . . ?
O2 C29 H29B 109.1 . . ?
C30 C29 H29B 109.1 . . ?
K1 C29 H29B 139.8 . . ?
O2 C29 H29A 109.1 . . ?
C30 C29 H29A 109.1 . . ?
K1 C29 H29A 66.7 . . ?
H29B C29 H29A 107.9 . . ?
C29 C30 H30C 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30C C30 H30B 109.5 . . ?
C29 C30 H30A 109.5 . . ?
H30C C30 H30A 109.5 . . ?
H30B C30 H30A 109.5 . . ?
O2 C31 C32 109.0(3) . . ?
O2 C31 H31B 109.9 . . ?
C32 C31 H31B 109.9 . . ?
O2 C31 H31A 109.9 . . ?
C32 C31 H31A 109.9 . . ?
H31B C31 H31A 108.3 . . ?
C31 C32 H32C 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32C C32 H32B 109.5 . . ?
C31 C32 H32A 109.5 . . ?
H32C C32 H32A 109.5 . . ?
H32B C32 H32A 109.5 . . ?
O3 C33 C34 109.1(4) . . ?
O3 C33 H33B 109.9 . . ?
C34 C33 H33B 109.9 . . ?
O3 C33 H33A 109.9 . . ?
C34 C33 H33A 109.9 . . ?
H33B C33 H33A 108.3 . . ?
C33 C34 H34C 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34C C34 H34B 109.5 . . ?
C33 C34 H34A 109.5 . . ?
H34C C34 H34A 109.5 . . ?
H34B C34 H34A 109.5 . . ?
O3 C35 C36 109.7(3) . . ?
O3 C35 H35B 109.7 . . ?
C36 C35 H35B 109.7 . . ?
O3 C35 H35A 109.7 . . ?
C36 C35 H35A 109.7 . . ?
H35B C35 H35A 108.2 . . ?
C35 C36 H36C 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36C C36 H36B 109.5 . . ?
C35 C36 H36A 109.5 . . ?
H36C C36 H36A 109.5 . . ?
H36B C36 H36A 109.5 . . ?

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1863655'
_audit_update_record             
;
2018-08-23 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;

_audit_creation_date             2018-05-07T12:13:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C56 H92 In2 K2 N4 O2 Si4, 0.5(C6 H14)'
_chemical_formula_sum            'C59 H99 In2 K2 N4 O2 Si4'
_chemical_formula_weight         1316.62

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   i_1_2/a_1
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   23.2852(3)
_cell_length_b                   17.27697(18)
_cell_length_c                   36.4720(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.5063(14)
_cell_angle_gamma                90
_cell_volume                     13913.9(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    120.00(10)
_cell_measurement_reflns_used    24607
_cell_measurement_theta_min      5.223
_cell_measurement_theta_max      73.465
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            'intense yellow'
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.095
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5512
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -11 -7 0.049
10 7 4 0.0733
13 4 1 0.0705
7 -10 -7 0.0437
-12 -4 -5 0.0962
12 7 -6 0.0801
4 -3 18 0.0442
1 -5 19 0.0441
-9 -8 13 0.0727
-1 0 23 0.0463
6 3 16 0.054
-4 6 20 0.0577
-11 4 19 0.076
-7 10 5 0.0608
3 11 5 0.0685
-4 9 -10 0.0551
5 10 -7 0.0688
1 4 -22 0.0439
5 5 -21 0.0526
-6 -10 4 0.0605
0 -11 6 0.0385
3 -10 7 0.042


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    7.268
_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_absorpt_correction_T_min  0.446
_exptl_absorpt_correction_T_max  0.801

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      120.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0138371
_diffrn_orient_matrix_ub_12      0.0470878
_diffrn_orient_matrix_ub_13      -0.0376991
_diffrn_orient_matrix_ub_21      0.02781
_diffrn_orient_matrix_ub_22      -0.0647594
_diffrn_orient_matrix_ub_23      -0.018032
_diffrn_orient_matrix_ub_31      -0.0624216
_diffrn_orient_matrix_ub_32      -0.0392815
_diffrn_orient_matrix_ub_33      -0.0154703
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_number            47273
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         3.7195
_diffrn_reflns_theta_max         66.5974
_diffrn_reflns_theta_full        66.4915
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9987
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_number_total             12283
_reflns_number_gt                11198
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0464P)²+57.4133P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12283
_refine_ls_number_parameters     703
_refine_ls_number_restraints     9
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1065
_refine_ls_wR_factor_gt          0.1034
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.339
_refine_diff_density_min         -1.481
_refine_diff_density_rms         0.087

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
In1 In 0.11459(2) 0.14107(2) 0.11062(2) 0.02962(8) Uani 1 d . .
In2 In -0.00586(2) 0.36242(2) 0.10531(2) 0.03341(8) Uani 1 d . .
K1 K -0.03100(3) 0.13676(5) 0.12405(2) 0.03588(18) Uani 1 d . .
K2 K 0.15276(3) 0.36599(5) 0.12153(3) 0.03555(18) Uani 1 d . .
Si1 Si 0.18663(4) -0.03728(5) 0.13442(3) 0.02309(18) Uani 1 d . .
Si2 Si 0.22100(4) 0.06568(5) 0.07510(3) 0.02369(18) Uani 1 d . .
Si3 Si -0.05344(4) 0.54231(5) 0.13116(2) 0.02186(18) Uani 1 d . .
Si4 Si -0.14643(4) 0.43629(5) 0.07458(3) 0.02516(19) Uani 1 d . .
O1 O 0.21903(13) -0.00440(14) 0.10410(9) 0.0405(7) Uani 1 d . .
O2 O -0.11777(10) 0.50261(14) 0.10751(8) 0.0346(6) Uani 1 d . .
N1 N 0.12569(11) 0.01947(15) 0.13156(7) 0.0197(5) Uani 1 d . .
N2 N 0.19173(12) 0.14638(15) 0.08847(8) 0.0209(5) Uani 1 d . .
N3 N 0.00326(11) 0.48443(15) 0.12719(7) 0.0198(5) Uani 1 d . .
N4 N -0.10449(12) 0.35487(15) 0.08583(8) 0.0229(6) Uani 1 d . .
C1 C 0.07696(14) 0.00090(18) 0.14468(9) 0.0209(6) Uani 1 d . .
C2 C 0.02419(15) -0.0359(2) 0.11962(10) 0.0276(7) Uani 1 d . .
C3 C -0.02598(16) -0.0479(2) 0.13192(12) 0.0371(8) Uani 1 d . .
H3 H -0.0606 -0.0733 0.1151 0.044 Uiso 1 calc . .
C4 C -0.02677(18) -0.0240(3) 0.16774(12) 0.0425(9) Uani 1 d . .
H4 H -0.0619 -0.0314 0.1752 0.051 Uiso 1 calc . .
C5 C 0.02399(17) 0.0108(2) 0.19264(11) 0.0351(8) Uani 1 d . .
H5 H 0.0237 0.0261 0.2176 0.042 Uiso 1 calc . .
C6 C 0.07597(15) 0.0240(2) 0.18198(9) 0.0248(7) Uani 1 d . .
C8 C -0.0180(2) -0.0005(4) 0.05024(13) 0.0743(19) Uani 1 d . .
H8A H -0.0581 0.0033 0.0534 0.111 Uiso 1 calc A 1
H8B H -0.0222 -0.0172 0.0238 0.111 Uiso 1 calc A 1
H8C H 0.0019 0.0502 0.055 0.111 Uiso 1 calc A 1
C10 C 0.13015(16) 0.0622(2) 0.21086(10) 0.0335(8) Uani 1 d . .
H10 H 0.1624 0.0677 0.1983 0.04 Uiso 1 calc . .
C11 C 0.1145(2) 0.1437(3) 0.22155(14) 0.0541(12) Uani 1 d . .
H11A H 0.0986 0.1747 0.198 0.081 Uiso 1 calc . .
H11B H 0.1511 0.1684 0.2387 0.081 Uiso 1 calc . .
H11C H 0.0839 0.14 0.2347 0.081 Uiso 1 calc . .
C12 C 0.1557(2) 0.0127(4) 0.24688(12) 0.0581(14) Uani 1 d . .
H12A H 0.1251 0.0068 0.26 0.087 Uiso 1 calc . .
H12B H 0.1918 0.0378 0.2644 0.087 Uiso 1 calc . .
H12C H 0.1667 -0.0384 0.2395 0.087 Uiso 1 calc . .
C13 C 0.16706(19) -0.1405(2) 0.12250(14) 0.0423(10) Uani 1 d . .
H13A H 0.1434 -0.1451 0.0951 0.063 Uiso 1 calc . .
H13B H 0.1431 -0.1598 0.1383 0.063 Uiso 1 calc . .
H13C H 0.2043 -0.171 0.1278 0.063 Uiso 1 calc . .
C14 C 0.24700(18) -0.0340(3) 0.18249(13) 0.0484(11) Uani 1 d . .
H14A H 0.2833 -0.0604 0.1808 0.073 Uiso 1 calc . .
H14B H 0.2326 -0.06 0.2018 0.073 Uiso 1 calc . .
H14C H 0.2568 0.02 0.1901 0.073 Uiso 1 calc . .
C16 C 0.3025(2) 0.0806(2) 0.07902(16) 0.0513(12) Uani 1 d . .
H16A H 0.3275 0.0779 0.1062 0.077 Uiso 1 calc . .
H16B H 0.3073 0.1315 0.0685 0.077 Uiso 1 calc . .
H16C H 0.3152 0.0402 0.0644 0.077 Uiso 1 calc . .
C17 C 0.21481(13) 0.22109(18) 0.08867(9) 0.0186(6) Uani 1 d . .
C18 C 0.19263(14) 0.27186(19) 0.05659(9) 0.0223(6) Uani 1 d . .
C19 C 0.21689(16) 0.3459(2) 0.05808(10) 0.0289(7) Uani 1 d . .
H19 H 0.2019 0.3794 0.0365 0.035 Uiso 1 calc . .
C20 C 0.26240(16) 0.3719(2) 0.09034(11) 0.0319(8) Uani 1 d . .
H20 H 0.279 0.4222 0.0907 0.038 Uiso 1 calc . .
C21 C 0.28332(14) 0.3238(2) 0.12205(10) 0.0289(7) Uani 1 d . .
H21 H 0.3139 0.3421 0.1444 0.035 Uiso 1 calc . .
C22 C 0.26074(13) 0.24928(19) 0.12209(9) 0.0236(6) Uani 1 d . .
C23 C 0.14248(15) 0.2468(2) 0.02041(9) 0.0270(7) Uani 1 d . .
H23 H 0.1327 0.1915 0.0238 0.032 Uiso 1 calc . .
C24 C 0.08519(16) 0.2939(3) 0.01440(12) 0.0418(9) Uani 1 d . .
H24A H 0.0714 0.2883 0.037 0.063 Uiso 1 calc . .
H24B H 0.0536 0.2752 -0.0087 0.063 Uiso 1 calc . .
H24C H 0.0936 0.3485 0.011 0.063 Uiso 1 calc . .
C25 C 0.16172(19) 0.2521(3) -0.01558(12) 0.0502(11) Uani 1 d . .
H25A H 0.1717 0.3059 -0.0195 0.075 Uiso 1 calc . .
H25B H 0.1285 0.2344 -0.038 0.075 Uiso 1 calc . .
H25C H 0.1974 0.2194 -0.0124 0.075 Uiso 1 calc . .
C26 C 0.28499(17) 0.1994(2) 0.15789(10) 0.0340(8) Uani 1 d . .
H26 H 0.2729 0.1446 0.1504 0.041 Uiso 1 calc . .
C27 C 0.2570(2) 0.2234(3) 0.18888(11) 0.0470(10) Uani 1 d . .
H27A H 0.2695 0.2763 0.1974 0.071 Uiso 1 calc . .
H27B H 0.2709 0.1881 0.211 0.071 Uiso 1 calc . .
H27C H 0.2128 0.221 0.1781 0.071 Uiso 1 calc . .
C28 C 0.35451(19) 0.2021(3) 0.17458(13) 0.0506(11) Uani 1 d . .
H28A H 0.3721 0.1924 0.1539 0.076 Uiso 1 calc . .
H28B H 0.3685 0.1625 0.1947 0.076 Uiso 1 calc . .
H28C H 0.3672 0.2533 0.1858 0.076 Uiso 1 calc . .
C29 C 0.06564(14) 0.50177(18) 0.14111(9) 0.0206(6) Uani 1 d . .
C30 C 0.09467(15) 0.53907(19) 0.11701(10) 0.0261(7) Uani 1 d . .
C31 C 0.15712(16) 0.5507(2) 0.13016(12) 0.0344(8) Uani 1 d . .
H31 H 0.1759 0.576 0.1138 0.041 Uiso 1 calc . .
C32 C 0.19243(16) 0.5262(3) 0.16648(12) 0.0397(9) Uani 1 d . .
H32 H 0.235 0.5344 0.175 0.048 Uiso 1 calc . .
C33 C 0.16486(16) 0.4897(2) 0.19012(11) 0.0356(8) Uani 1 d . .
H33 H 0.1889 0.473 0.2151 0.043 Uiso 1 calc . .
C34 C 0.10205(15) 0.4766(2) 0.17807(10) 0.0277(7) Uani 1 d . .
C35 C 0.05967(17) 0.5626(3) 0.07600(11) 0.0396(9) Uani 1 d . .
H35 H 0.0156 0.5617 0.0734 0.047 Uiso 1 calc . .
C36 C 0.0702(2) 0.5028(4) 0.04765(13) 0.0727(18) Uani 1 d . .
H36A H 0.1136 0.4998 0.0509 0.109 Uiso 1 calc . .
H36B H 0.0481 0.5185 0.0211 0.109 Uiso 1 calc . .
H36C H 0.0557 0.452 0.0528 0.109 Uiso 1 calc . .
C37 C 0.0749(3) 0.6435(4) 0.0660(2) 0.090(3) Uani 1 d . .
H37A H 0.067 0.6806 0.0841 0.135 Uiso 1 calc . .
H37B H 0.0499 0.6563 0.0396 0.135 Uiso 1 calc . .
H37C H 0.1178 0.6458 0.0678 0.135 Uiso 1 calc . .
C38 C 0.07570(16) 0.4341(2) 0.20549(10) 0.0341(8) Uani 1 d . .
H38 H 0.0308 0.4315 0.1929 0.041 Uiso 1 calc . .
C39 C 0.0994(2) 0.3508(3) 0.21273(13) 0.0462(10) Uani 1 d . .
H39A H 0.0888 0.3228 0.1881 0.069 Uiso 1 calc . .
H39B H 0.0809 0.3249 0.2301 0.069 Uiso 1 calc . .
H39C H 0.1435 0.3515 0.2246 0.069 Uiso 1 calc . .
C40 C 0.0877(2) 0.4774(3) 0.24371(11) 0.0528(12) Uani 1 d . .
H40A H 0.1311 0.4756 0.2582 0.079 Uiso 1 calc . .
H40B H 0.0648 0.4531 0.259 0.079 Uiso 1 calc . .
H40C H 0.0749 0.5315 0.2385 0.079 Uiso 1 calc . .
C41 C -0.05183(19) 0.6417(2) 0.11218(14) 0.0405(9) Uani 1 d . .
H41A H -0.0664 0.6405 0.0838 0.061 Uiso 1 calc . .
H41B H -0.0102 0.6615 0.1211 0.061 Uiso 1 calc . .
H41C H -0.078 0.6755 0.1215 0.061 Uiso 1 calc . .
C42 C -0.0556(2) 0.5535(3) 0.18183(12) 0.0518(12) Uani 1 d . .
H42A H -0.0925 0.5813 0.1814 0.078 Uiso 1 calc . .
H42B H -0.02 0.5828 0.1972 0.078 Uiso 1 calc . .
H42C H -0.0554 0.5022 0.1934 0.078 Uiso 1 calc . .
C43 C -0.1448(3) 0.4797(3) 0.02888(14) 0.0741(18) Uani 1 d . .
H43A H -0.1629 0.5315 0.0261 0.111 Uiso 1 calc . .
H43B H -0.1679 0.4472 0.0072 0.111 Uiso 1 calc . .
H43C H -0.1028 0.4836 0.029 0.111 Uiso 1 calc . .
C44 C -0.22569(17) 0.4182(3) 0.07403(19) 0.0619(15) Uani 1 d . .
H44A H -0.2271 0.4182 0.1006 0.093 Uiso 1 calc . .
H44B H -0.2394 0.3679 0.062 0.093 Uiso 1 calc . .
H44C H -0.2522 0.459 0.0592 0.093 Uiso 1 calc . .
C45 C -0.12671(13) 0.28058(19) 0.08837(10) 0.0230(6) Uani 1 d . .
C46 C -0.13708(14) 0.22687(19) 0.05756(10) 0.0256(7) Uani 1 d . .
C47 C -0.15963(16) 0.1534(2) 0.06114(11) 0.0330(8) Uani 1 d . .
H47 H -0.1666 0.1177 0.0404 0.04 Uiso 1 calc . .
C48 C -0.17213(17) 0.1313(2) 0.09433(13) 0.0371(9) Uani 1 d . .
H48 H -0.1884 0.0815 0.0961 0.045 Uiso 1 calc . .
C49 C -0.16072(16) 0.1825(2) 0.12487(12) 0.0346(8) Uani 1 d . .
H49 H -0.1685 0.1668 0.1478 0.041 Uiso 1 calc . .
C50 C -0.13802(15) 0.2565(2) 0.12292(11) 0.0289(7) Uani 1 d . .
C51 C -0.12418(17) 0.2479(2) 0.02052(10) 0.0317(8) Uani 1 d . .
H51 H -0.1126 0.3038 0.0222 0.038 Uiso 1 calc . .
C52 C -0.1786(2) 0.2373(4) -0.01549(13) 0.0611(14) Uani 1 d . .
H52A H -0.1908 0.1827 -0.0179 0.092 Uiso 1 calc . .
H52B H -0.1679 0.2529 -0.0383 0.092 Uiso 1 calc . .
H52C H -0.2122 0.2693 -0.0135 0.092 Uiso 1 calc . .
C53 C -0.0712(2) 0.2015(3) 0.01588(14) 0.0530(12) Uani 1 d . .
H53A H -0.0351 0.2108 0.0382 0.08 Uiso 1 calc . .
H53B H -0.0633 0.2178 -0.0078 0.08 Uiso 1 calc . .
H53C H -0.0812 0.1463 0.0143 0.08 Uiso 1 calc . .
C54 C -0.1251(2) 0.3097(2) 0.15762(11) 0.0405(9) Uani 1 d . .
H54 H -0.1184 0.363 0.1491 0.049 Uiso 1 calc . .
C55 C -0.0675(2) 0.2845(3) 0.18904(14) 0.0581(12) Uani 1 d . .
H55A H -0.0735 0.233 0.1985 0.087 Uiso 1 calc . .
H55B H -0.0581 0.3215 0.2105 0.087 Uiso 1 calc . .
H55C H -0.0338 0.2827 0.1784 0.087 Uiso 1 calc . .
C56 C -0.1779(3) 0.3131(4) 0.17409(16) 0.0676(15) Uani 1 d . .
H56A H -0.2152 0.3259 0.1534 0.101 Uiso 1 calc . .
H56B H -0.1697 0.3529 0.1943 0.101 Uiso 1 calc . .
H56C H -0.1824 0.2627 0.1852 0.101 Uiso 1 calc . .
C57 C 0.1121(5) 0.7142(7) 0.2000(3) 0.159(5) Uani 1 d . .
H57A H 0.085 0.6698 0.1979 0.239 Uiso 1 calc . .
H57B H 0.0949 0.7597 0.2087 0.239 Uiso 1 calc . .
H57C H 0.1166 0.7247 0.1747 0.239 Uiso 1 calc . .
C58 C 0.1755(6) 0.6954(7) 0.2299(3) 0.158(5) Uani 1 d . .
H58A H 0.1701 0.6833 0.2551 0.189 Uiso 1 calc . .
H58B H 0.1918 0.6484 0.2211 0.189 Uiso 1 calc . .
C59 C 0.2183(4) 0.7546(5) 0.23532(18) 0.100(3) Uani 1 d . .
H59A H 0.2002 0.8017 0.2426 0.12 Uiso 1 calc . .
H59B H 0.2236 0.7651 0.2099 0.12 Uiso 1 calc . .
C7 C 0.02017(17) -0.0593(3) 0.07897(12) 0.0407(9) Uani 0.45(5) d B 1
H7 H 0.0618 -0.0609 0.0767 0.049 Uiso 0.45(5) calc B 1
C9 C -0.0132(11) -0.1345(11) 0.0626(9) 0.059(5) Uani 0.45(5) d B 1
H9A H 0.0057 -0.1779 0.0794 0.089 Uiso 0.45(5) calc B 1
H9B H -0.0109 -0.1434 0.0366 0.089 Uiso 0.45(5) calc B 1
H9C H -0.0557 -0.1302 0.0614 0.089 Uiso 0.45(5) calc B 1
C7A C 0.02017(17) -0.0593(3) 0.07897(12) 0.0407(9) Uani 0.55(5) d B 2
H7A H 0.0622 -0.0543 0.0775 0.049 Uiso 0.55(5) calc B 2
C9A C 0.0049(13) -0.1476(9) 0.0745(9) 0.073(6) Uani 0.55(5) d B 2
H9A1 H 0.0352 -0.1765 0.0948 0.109 Uiso 0.55(5) calc B 2
H9A2 H 0.0055 -0.1654 0.0491 0.109 Uiso 0.55(5) calc B 2
H9A3 H -0.0353 -0.1564 0.0769 0.109 Uiso 0.55(5) calc B 2
C15 C 0.1860(9) 0.0390(16) 0.0231(4) 0.046(5) Uani 0.45(5) d B 1
H15A H 0.2032 -0.0099 0.018 0.069 Uiso 0.45(5) calc B 1
H15B H 0.1942 0.0798 0.0068 0.069 Uiso 0.45(5) calc B 1
H15C H 0.1421 0.0332 0.0173 0.069 Uiso 0.45(5) calc B 1
C15A C 0.1691(13) 0.0229(13) 0.0294(5) 0.069(6) Uani 0.55(5) d B 2
H15D H 0.1857 -0.0265 0.0242 0.104 Uiso 0.55(5) calc B 2
H15E H 0.1653 0.0586 0.0078 0.104 Uiso 0.55(5) calc B 2
H15F H 0.1291 0.0142 0.0322 0.104 Uiso 0.55(5) calc B 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

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

 The hexane solvate is located on an inversion centre. 
 A methyl group of one of the iPr groups and a methyl group of one of the
 SiMe2 groups are disordered and were modelled over two positions with
 SADI / SIMU / DELU constraints. 

;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 N2 2.193(2) . ?
In1 N1 2.222(3) . ?
In1 K1 3.5766(8) . ?
In1 K2 3.9780(9) . ?
In2 N4 2.182(3) . ?
In2 N3 2.240(3) . ?
In2 K2 3.5510(8) . ?
In2 K1 4.0327(9) . ?
K1 C48 3.118(4) . ?
K1 C49 3.131(3) . ?
K1 C47 3.155(4) . ?
K1 C4 3.189(4) . ?
K1 C3 3.202(4) . ?
K1 C50 3.229(3) . ?
K1 C5 3.256(4) . ?
K1 C46 3.256(3) . ?
K1 C2 3.273(4) . ?
K1 C45 3.316(3) . ?
K1 C6 3.335(3) . ?
K1 C1 3.346(3) . ?
K2 C20 3.109(4) . ?
K2 C21 3.121(3) . ?
K2 C19 3.146(4) . ?
K2 C32 3.200(4) . ?
K2 C31 3.205(4) . ?
K2 C22 3.218(3) . ?
K2 C33 3.234(4) . ?
K2 C18 3.242(3) . ?
K2 C30 3.265(3) . ?
K2 C34 3.293(4) . ?
K2 C17 3.300(3) . ?
K2 C29 3.324(3) . ?
Si1 O1 1.626(2) . ?
Si1 N1 1.700(3) . ?
Si1 C13 1.857(4) . ?
Si1 C14 1.868(4) . ?
Si2 O1 1.618(3) . ?
Si2 N2 1.690(3) . ?
Si2 C15 1.868(11) . ?
Si2 C15A 1.874(11) . ?
Si2 C16 1.875(4) . ?
Si3 O2 1.624(2) . ?
Si3 N3 1.699(3) . ?
Si3 C41 1.856(4) . ?
Si3 C42 1.875(4) . ?
Si4 O2 1.641(3) . ?
Si4 N4 1.687(3) . ?
Si4 C43 1.839(5) . ?
Si4 C44 1.866(4) . ?
N1 C1 1.401(4) . ?
N2 C17 1.397(4) . ?
N3 C29 1.410(4) . ?
N4 C45 1.398(4) . ?
C1 C6 1.425(4) . ?
C1 C2 1.427(5) . ?
C2 C3 1.393(5) . ?
C2 C7A 1.510(5) . ?
C2 C7 1.510(5) . ?
C3 C4 1.376(6) . ?
C3 H3 0.95 . ?
C4 C5 1.379(6) . ?
C4 H4 0.95 . ?
C5 C6 1.403(5) . ?
C5 H5 0.95 . ?
C6 C10 1.514(5) . ?
C8 C7A 1.526(7) . ?
C8 C7 1.526(7) . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C10 C12 1.522(6) . ?
C10 C11 1.535(6) . ?
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 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C18 1.422(4) . ?
C17 C22 1.428(4) . ?
C18 C19 1.393(5) . ?
C18 C23 1.521(4) . ?
C19 C20 1.385(5) . ?
C19 H19 0.95 . ?
C20 C21 1.381(5) . ?
C20 H20 0.95 . ?
C21 C22 1.391(5) . ?
C21 H21 0.95 . ?
C22 C26 1.516(5) . ?
C23 C24 1.518(5) . ?
C23 C25 1.518(5) . ?
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 1.530(6) . ?
C26 C28 1.539(5) . ?
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 C34 1.414(5) . ?
C29 C30 1.422(4) . ?
C30 C31 1.394(5) . ?
C30 C35 1.514(5) . ?
C31 C32 1.385(6) . ?
C31 H31 0.95 . ?
C32 C33 1.380(6) . ?
C32 H32 0.95 . ?
C33 C34 1.406(5) . ?
C33 H33 0.95 . ?
C34 C38 1.518(5) . ?
C35 C37 1.514(6) . ?
C35 C36 1.536(7) . ?
C35 H35 1 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 C40 1.528(6) . ?
C38 C39 1.534(6) . ?
C38 H38 1 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 C46 1.418(5) . ?
C45 C50 1.429(5) . ?
C46 C47 1.395(5) . ?
C46 C51 1.518(5) . ?
C47 C48 1.386(6) . ?
C47 H47 0.95 . ?
C48 C49 1.380(6) . ?
C48 H48 0.95 . ?
C49 C50 1.394(5) . ?
C49 H49 0.95 . ?
C50 C54 1.515(5) . ?
C51 C52 1.519(5) . ?
C51 C53 1.523(6) . ?
C51 H51 1 . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C54 C55 1.525(6) . ?
C54 C56 1.531(6) . ?
C54 H54 1 . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
C56 H56A 0.98 . ?
C56 H56B 0.98 . ?
C56 H56C 0.98 . ?
C57 C58 1.566(14) . ?
C57 H57A 0.98 . ?
C57 H57B 0.98 . ?
C57 H57C 0.98 . ?
C58 C59 1.398(12) . ?
C58 H58A 0.99 . ?
C58 H58B 0.99 . ?
C59 C59 1.531(16) 7_565 ?
C59 H59A 0.99 . ?
C59 H59B 0.99 . ?
C7 C9 1.534(13) . ?
C7 H7 1 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C7A C9A 1.564(12) . ?
C7A H7A 1 . ?
C9A H9A1 0.98 . ?
C9A H9A2 0.98 . ?
C9A H9A3 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C15A H15D 0.98 . ?
C15A H15E 0.98 . ?
C15A H15F 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 In1 N1 98.43(9) . . ?
N2 In1 K1 166.96(7) . . ?
N1 In1 K1 86.86(7) . . ?
N2 In1 K2 79.21(7) . . ?
N1 In1 K2 153.02(7) . . ?
K1 In1 K2 101.421(18) . . ?
N4 In2 N3 98.24(9) . . ?
N4 In2 K2 170.76(8) . . ?
N3 In2 K2 87.03(6) . . ?
N4 In2 K1 78.64(7) . . ?
N3 In2 K1 148.41(7) . . ?
K2 In2 K1 100.826(18) . . ?
C48 K1 C49 25.52(11) . . ?
C48 K1 C47 25.51(10) . . ?
C49 K1 C47 44.61(10) . . ?
C48 K1 C4 90.53(10) . . ?
C49 K1 C4 95.27(10) . . ?
C47 K1 C4 108.33(10) . . ?
C48 K1 C3 90.31(10) . . ?
C49 K1 C3 104.97(10) . . ?
C47 K1 C3 98.93(10) . . ?
C4 K1 C3 24.86(10) . . ?
C48 K1 C50 44.84(10) . . ?
C49 K1 C50 25.26(9) . . ?
C47 K1 C50 51.81(10) . . ?
C4 K1 C50 117.76(10) . . ?
C3 K1 C50 130.20(9) . . ?
C48 K1 C5 111.15(10) . . ?
C49 K1 C5 107.85(9) . . ?
C47 K1 C5 132.11(10) . . ?
C4 K1 C5 24.68(10) . . ?
C3 K1 C5 43.18(10) . . ?
C50 K1 C5 123.49(9) . . ?
C48 K1 C46 44.67(9) . . ?
C49 K1 C46 51.72(9) . . ?
C47 K1 C46 25.08(9) . . ?
C4 K1 C46 133.20(10) . . ?
C3 K1 C46 122.72(9) . . ?
C50 K1 C46 44.30(9) . . ?
C5 K1 C46 155.80(9) . . ?
C48 K1 C2 110.02(9) . . ?
C49 K1 C2 128.71(10) . . ?
C47 K1 C2 110.13(9) . . ?
C4 K1 C2 43.95(9) . . ?
C3 K1 C2 24.82(9) . . ?
C50 K1 C2 153.76(9) . . ?
C5 K1 C2 50.48(9) . . ?
C46 K1 C2 128.03(9) . . ?
C48 K1 C45 51.92(9) . . ?
C49 K1 C45 44.32(9) . . ?
C47 K1 C45 44.08(9) . . ?
C4 K1 C45 139.41(9) . . ?
C3 K1 C45 141.51(9) . . ?
C50 K1 C45 25.18(8) . . ?
C5 K1 C45 148.64(9) . . ?
C46 K1 C45 24.89(8) . . ?
C2 K1 C45 152.79(9) . . ?
C48 K1 C6 134.06(9) . . ?
C49 K1 C6 132.07(9) . . ?
C47 K1 C6 149.28(9) . . ?
C4 K1 C6 43.63(9) . . ?
C3 K1 C6 50.40(9) . . ?
C50 K1 C6 143.18(9) . . ?
C5 K1 C6 24.54(8) . . ?
C46 K1 C6 171.32(9) . . ?
C2 K1 C6 43.35(8) . . ?
C45 K1 C6 163.78(9) . . ?
C48 K1 C1 133.69(9) . . ?
C49 K1 C1 146.40(9) . . ?
C47 K1 C1 134.38(9) . . ?
C4 K1 C1 51.29(9) . . ?
C3 K1 C1 43.73(8) . . ?
C50 K1 C1 166.92(9) . . ?
C5 K1 C1 43.45(8) . . ?
C46 K1 C1 147.26(9) . . ?
C2 K1 C1 24.88(8) . . ?
C45 K1 C1 167.82(8) . . ?
C6 K1 C1 24.63(8) . . ?
C20 K2 C21 25.62(10) . . ?
C20 K2 C19 25.57(10) . . ?
C21 K2 C19 44.75(9) . . ?
C20 K2 C32 91.27(10) . . ?
C21 K2 C32 94.41(9) . . ?
C19 K2 C32 110.18(10) . . ?
C20 K2 C31 89.97(9) . . ?
C21 K2 C31 103.40(9) . . ?
C19 K2 C31 100.05(10) . . ?
C32 K2 C31 24.97(10) . . ?
C20 K2 C22 44.93(9) . . ?
C21 K2 C22 25.28(9) . . ?
C19 K2 C22 51.93(9) . . ?
C32 K2 C22 116.16(9) . . ?
C31 K2 C22 128.53(9) . . ?
C20 K2 C33 112.42(10) . . ?
C21 K2 C33 107.71(9) . . ?
C19 K2 C33 134.16(10) . . ?
C32 K2 C33 24.77(10) . . ?
C31 K2 C33 43.42(10) . . ?
C22 K2 C33 122.22(9) . . ?
C20 K2 C18 44.79(9) . . ?
C21 K2 C18 51.90(8) . . ?
C19 K2 C18 25.12(8) . . ?
C32 K2 C18 134.83(9) . . ?
C31 K2 C18 124.31(9) . . ?
C22 K2 C18 44.44(8) . . ?
C33 K2 C18 157.18(9) . . ?
C20 K2 C30 109.08(9) . . ?
C21 K2 C30 126.99(9) . . ?
C19 K2 C30 110.47(9) . . ?
C32 K2 C30 44.04(9) . . ?
C31 K2 C30 24.86(8) . . ?
C22 K2 C30 152.21(9) . . ?
C33 K2 C30 50.70(9) . . ?
C18 K2 C30 129.25(9) . . ?
C20 K2 C34 135.20(10) . . ?
C21 K2 C34 132.38(9) . . ?
C19 K2 C34 150.79(9) . . ?
C32 K2 C34 43.93(9) . . ?
C31 K2 C34 50.74(9) . . ?
C22 K2 C34 142.59(9) . . ?
C33 K2 C34 24.85(8) . . ?
C18 K2 C34 172.41(9) . . ?
C30 K2 C34 43.52(9) . . ?
C20 K2 C17 52.18(8) . . ?
C21 K2 C17 44.51(8) . . ?
C19 K2 C17 44.32(8) . . ?
C32 K2 C17 138.92(9) . . ?
C31 K2 C17 141.92(9) . . ?
C22 K2 C17 25.27(8) . . ?
C33 K2 C17 147.31(8) . . ?
C18 K2 C17 25.08(8) . . ?
C30 K2 C17 153.99(8) . . ?
C34 K2 C17 162.36(9) . . ?
C20 K2 C29 133.13(9) . . ?
C21 K2 C29 145.43(9) . . ?
C19 K2 C29 134.46(9) . . ?
C32 K2 C29 51.40(9) . . ?
C31 K2 C29 43.83(8) . . ?
C22 K2 C29 165.88(8) . . ?
C33 K2 C29 43.67(8) . . ?
C18 K2 C29 147.86(8) . . ?
C30 K2 C29 24.91(8) . . ?
C34 K2 C29 24.67(8) . . ?
C17 K2 C29 168.77(8) . . ?
O1 Si1 N1 108.37(13) . . ?
O1 Si1 C13 107.97(18) . . ?
N1 Si1 C13 113.65(16) . . ?
O1 Si1 C14 104.7(2) . . ?
N1 Si1 C14 113.87(16) . . ?
C13 Si1 C14 107.7(2) . . ?
O1 Si2 N2 109.33(13) . . ?
O1 Si2 C15 112.7(9) . . ?
N2 Si2 C15 114.2(7) . . ?
O1 Si2 C15A 98.2(9) . . ?
N2 Si2 C15A 112.1(8) . . ?
O1 Si2 C16 106.92(18) . . ?
N2 Si2 C16 110.83(17) . . ?
C15 Si2 C16 102.5(8) . . ?
C15A Si2 C16 118.3(11) . . ?
O2 Si3 N3 108.48(13) . . ?
O2 Si3 C41 108.48(17) . . ?
N3 Si3 C41 113.85(16) . . ?
O2 Si3 C42 105.0(2) . . ?
N3 Si3 C42 114.17(16) . . ?
C41 Si3 C42 106.4(2) . . ?
O2 Si4 N4 109.56(13) . . ?
O2 Si4 C43 104.9(2) . . ?
N4 Si4 C43 112.6(2) . . ?
O2 Si4 C44 107.2(2) . . ?
N4 Si4 C44 110.93(17) . . ?
C43 Si4 C44 111.3(3) . . ?
Si2 O1 Si1 145.23(16) . . ?
Si3 O2 Si4 140.89(17) . . ?
C1 N1 Si1 126.7(2) . . ?
C1 N1 In1 108.38(19) . . ?
Si1 N1 In1 124.74(13) . . ?
C17 N2 Si2 125.0(2) . . ?
C17 N2 In1 113.30(19) . . ?
Si2 N2 In1 121.62(14) . . ?
C29 N3 Si3 125.7(2) . . ?
C29 N3 In2 107.37(19) . . ?
Si3 N3 In2 126.58(14) . . ?
C45 N4 Si4 125.7(2) . . ?
C45 N4 In2 114.01(19) . . ?
Si4 N4 In2 119.84(14) . . ?
N1 C1 C6 121.5(3) . . ?
N1 C1 C2 120.6(3) . . ?
C6 C1 C2 117.7(3) . . ?
N1 C1 K1 113.24(19) . . ?
C6 C1 K1 77.24(18) . . ?
C2 C1 K1 74.69(19) . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 C7A 118.6(3) . . ?
C1 C2 C7A 121.3(3) . . ?
C3 C2 C7 118.6(3) . . ?
C1 C2 C7 121.3(3) . . ?
C3 C2 K1 74.8(2) . . ?
C1 C2 K1 80.44(19) . . ?
C7A C2 K1 112.9(2) . . ?
C7 C2 K1 112.9(2) . . ?
C4 C3 C2 121.8(3) . . ?
C4 C3 K1 77.0(3) . . ?
C2 C3 K1 80.4(2) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
K1 C3 H3 113.7 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 K1 78.1(2) . . ?
C5 C4 K1 80.4(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
K1 C4 H4 111.6 . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 K1 74.9(2) . . ?
C6 C5 K1 80.9(2) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
K1 C5 H5 115.4 . . ?
C5 C6 C1 119.7(3) . . ?
C5 C6 C10 118.7(3) . . ?
C1 C6 C10 121.6(3) . . ?
C5 C6 K1 74.6(2) . . ?
C1 C6 K1 78.12(18) . . ?
C10 C6 K1 118.4(2) . . ?
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 . . ?
C6 C10 C12 111.5(4) . . ?
C6 C10 C11 111.3(3) . . ?
C12 C10 C11 110.8(4) . . ?
C6 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C11 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 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 121.8(3) . . ?
N2 C17 C22 120.1(3) . . ?
C18 C17 C22 118.0(3) . . ?
N2 C17 K2 119.37(18) . . ?
C18 C17 K2 75.18(18) . . ?
C22 C17 K2 74.15(17) . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 C23 119.0(3) . . ?
C17 C18 C23 121.1(3) . . ?
C19 C18 K2 73.6(2) . . ?
C17 C18 K2 79.73(18) . . ?
C23 C18 K2 117.2(2) . . ?
C20 C19 C18 121.5(3) . . ?
C20 C19 K2 75.7(2) . . ?
C18 C19 K2 81.3(2) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
K2 C19 H19 114 . . ?
C21 C20 C19 119.2(3) . . ?
C21 C20 K2 77.7(2) . . ?
C19 C20 K2 78.7(2) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
K2 C20 H20 113.9 . . ?
C20 C21 C22 121.6(3) . . ?
C20 C21 K2 76.7(2) . . ?
C22 C21 K2 81.28(18) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
K2 C21 H21 113 . . ?
C21 C22 C17 119.7(3) . . ?
C21 C22 C26 119.3(3) . . ?
C17 C22 C26 121.0(3) . . ?
C21 C22 K2 73.44(19) . . ?
C17 C22 K2 80.58(17) . . ?
C26 C22 K2 116.0(2) . . ?
C24 C23 C25 109.3(3) . . ?
C24 C23 C18 111.7(3) . . ?
C25 C23 C18 112.1(3) . . ?
C24 C23 H23 107.8 . . ?
C25 C23 H23 107.8 . . ?
C18 C23 H23 107.8 . . ?
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 110.6(3) . . ?
C22 C26 C28 112.4(3) . . ?
C27 C26 C28 109.9(3) . . ?
C22 C26 H26 107.9 . . ?
C27 C26 H26 107.9 . . ?
C28 C26 H26 107.9 . . ?
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 . . ?
N3 C29 C34 121.0(3) . . ?
N3 C29 C30 120.7(3) . . ?
C34 C29 C30 118.0(3) . . ?
N3 C29 K2 113.69(19) . . ?
C34 C29 K2 76.45(19) . . ?
C30 C29 K2 75.21(18) . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 C35 118.5(3) . . ?
C29 C30 C35 121.3(3) . . ?
C31 C30 K2 75.2(2) . . ?
C29 C30 K2 79.88(18) . . ?
C35 C30 K2 112.4(2) . . ?
C32 C31 C30 121.5(3) . . ?
C32 C31 K2 77.3(2) . . ?
C30 C31 K2 80.0(2) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
K2 C31 H31 113.8 . . ?
C33 C32 C31 119.0(3) . . ?
C33 C32 K2 79.0(2) . . ?
C31 C32 K2 77.7(2) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
K2 C32 H32 113.5 . . ?
C32 C33 C34 121.5(3) . . ?
C32 C33 K2 76.3(2) . . ?
C34 C33 K2 79.9(2) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
K2 C33 H33 114.9 . . ?
C33 C34 C29 119.9(3) . . ?
C33 C34 C38 118.0(3) . . ?
C29 C34 C38 122.1(3) . . ?
C33 C34 K2 75.2(2) . . ?
C29 C34 K2 78.88(19) . . ?
C38 C34 K2 115.6(2) . . ?
C37 C35 C30 113.1(4) . . ?
C37 C35 C36 111.0(5) . . ?
C30 C35 C36 109.5(3) . . ?
C37 C35 H35 107.7 . . ?
C30 C35 H35 107.7 . . ?
C36 C35 H35 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 C40 111.6(4) . . ?
C34 C38 C39 111.7(3) . . ?
C40 C38 C39 110.6(3) . . ?
C34 C38 H38 107.6 . . ?
C40 C38 H38 107.6 . . ?
C39 C38 H38 107.6 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si3 C41 H41A 109.5 . . ?
Si3 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si3 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si3 C42 H42A 109.5 . . ?
Si3 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si3 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si4 C43 H43A 109.5 . . ?
Si4 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si4 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si4 C44 H44A 109.5 . . ?
Si4 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si4 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N4 C45 C46 121.5(3) . . ?
N4 C45 C50 120.1(3) . . ?
C46 C45 C50 118.4(3) . . ?
N4 C45 K1 119.81(19) . . ?
C46 C45 K1 75.21(18) . . ?
C50 C45 K1 74.00(18) . . ?
C47 C46 C45 119.7(3) . . ?
C47 C46 C51 119.1(3) . . ?
C45 C46 C51 121.1(3) . . ?
C47 C46 K1 73.4(2) . . ?
C45 C46 K1 79.90(18) . . ?
C51 C46 K1 117.3(2) . . ?
C48 C47 C46 121.5(4) . . ?
C48 C47 K1 75.7(2) . . ?
C46 C47 K1 81.5(2) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
K1 C47 H47 113.8 . . ?
C49 C48 C47 119.3(3) . . ?
C49 C48 K1 77.8(2) . . ?
C47 C48 K1 78.7(2) . . ?
C49 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
K1 C48 H48 113.7 . . ?
C48 C49 C50 121.7(3) . . ?
C48 C49 K1 76.7(2) . . ?
C50 C49 K1 81.27(19) . . ?
C48 C49 H49 119.2 . . ?
C50 C49 H49 119.2 . . ?
K1 C49 H49 113.1 . . ?
C49 C50 C45 119.4(3) . . ?
C49 C50 C54 119.5(3) . . ?
C45 C50 C54 121.1(3) . . ?
C49 C50 K1 73.5(2) . . ?
C45 C50 K1 80.82(18) . . ?
C54 C50 K1 115.5(2) . . ?
C46 C51 C52 113.2(3) . . ?
C46 C51 C53 111.6(3) . . ?
C52 C51 C53 108.8(4) . . ?
C46 C51 H51 107.6 . . ?
C52 C51 H51 107.6 . . ?
C53 C51 H51 107.6 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 C55 110.4(3) . . ?
C50 C54 C56 112.3(4) . . ?
C55 C54 C56 109.9(4) . . ?
C50 C54 H54 108 . . ?
C55 C54 H54 108 . . ?
C56 C54 H54 108 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C57 114.8(10) . . ?
C59 C58 H58A 108.6 . . ?
C57 C58 H58A 108.6 . . ?
C59 C58 H58B 108.6 . . ?
C57 C58 H58B 108.6 . . ?
H58A C58 H58B 107.5 . . ?
C58 C59 C59 120.6(10) . 7_565 ?
C58 C59 H59A 107.2 . . ?
C59 C59 H59A 107.2 7_565 . ?
C58 C59 H59B 107.2 . . ?
C59 C59 H59B 107.2 7_565 . ?
H59A C59 H59B 106.8 . . ?
C2 C7 C8 109.7(4) . . ?
C2 C7 C9 118.3(13) . . ?
C8 C7 C9 100.6(11) . . ?
C2 C7 H7 109.2 . . ?
C8 C7 H7 109.2 . . ?
C9 C7 H7 109.2 . . ?
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 . . ?
C2 C7A C8 109.7(4) . . ?
C2 C7A C9A 107.7(11) . . ?
C8 C7A C9A 121.0(13) . . ?
C2 C7A H7A 105.8 . . ?
C8 C7A H7A 105.8 . . ?
C9A C7A H7A 105.8 . . ?
C7A C9A H9A1 109.5 . . ?
C7A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 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 C15A H15D 109.5 . . ?
Si2 C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
Si2 C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?

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

data_6
_database_code_depnum_ccdc_archive 'CCDC 1863658'
_audit_update_record             
;
2018-08-23 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;

_audit_creation_date             2018-06-26T10:17:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C37 H57 In N3 O Si2, C18 H36 K N2 O6'
_chemical_formula_sum            'C55 H93 In K N5 O7 Si2'
_chemical_formula_weight         1146.44

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5559(4)
_cell_length_b                   13.5443(3)
_cell_length_c                   18.8336(4)
_cell_angle_alpha                75.5576(18)
_cell_angle_beta                 81.034(2)
_cell_angle_gamma                80.790(2)
_cell_volume                     3039.07(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    119.99(10)
_cell_measurement_reflns_used    23275
_cell_measurement_theta_min      3.706
_cell_measurement_theta_max      73.279
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.092
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1220
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 12 0.0643
2 -6 -9 0.1117
3 -5 7 0.057
8 1 4 0.0503
8 1 -1 0.047
6 2 10 0.0645
-1 1 12 0.0781
6 5 -3 0.0639
6 6 9 0.0939
4 2 -9 0.0654
0 -9 -5 0.1253
0 -6 7 0.0633
0 7 -5 0.086
-6 4 -4 0.0595
-3 1 -11 0.0578
-4 5 8 0.094
-4 -2 -12 0.0739
-8 -1 -4 0.0462
-8 0 2 0.0433
-5 -8 -4 0.11
-4 -5 5 0.0659
-3 -2 10 0.0554
4 -6 3 0.0678
7 -2 5 0.0523
6 -1 8 0.057
-8 -2 1 0.0466
-7 -2 5 0.0486


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.502
_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_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_T_max  0.849

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      119.99(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0836076
_diffrn_orient_matrix_ub_12      -0.0973632
_diffrn_orient_matrix_ub_13      0.0115626
_diffrn_orient_matrix_ub_21      0.0916379
_diffrn_orient_matrix_ub_22      0.0670157
_diffrn_orient_matrix_ub_23      -0.0089922
_diffrn_orient_matrix_ub_31      -0.0171192
_diffrn_orient_matrix_ub_32      -0.0070525
_diffrn_orient_matrix_ub_33      0.0838258
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_number            39340
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.3969
_diffrn_reflns_theta_max         68.2468
_diffrn_reflns_theta_full        68.1328
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9998
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_number_total             11134
_reflns_number_gt                10574
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0437P)²+1.6436P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11134
_refine_ls_number_parameters     655
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.077
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.554
_refine_diff_density_min         -0.61
_refine_diff_density_rms         0.061

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.71935(2) 0.99472(2) 0.74320(2) 0.01772(5) Uani 1 d . .
K K 0.23936(3) 0.55056(3) 0.76817(2) 0.02182(9) Uani 1 d . .
Si1 Si 0.72192(4) 1.24028(4) 0.73915(3) 0.01855(11) Uani 1 d . .
Si2 Si 0.51276(4) 1.14813(4) 0.80698(3) 0.01996(11) Uani 1 d . .
O1 O 0.60208(11) 1.22920(11) 0.78694(8) 0.0234(3) Uani 1 d . .
O2 O 0.15244(12) 0.36929(11) 0.85066(8) 0.0251(3) Uani 1 d . .
O3 O 0.12647(13) 0.44211(11) 0.70043(9) 0.0281(3) Uani 1 d . .
O4 O 0.12168(13) 0.68103(11) 0.85459(8) 0.0263(3) Uani 1 d . .
O5 O 0.15321(12) 0.74873(11) 0.69977(8) 0.0236(3) Uani 1 d . .
O6 O 0.43695(13) 0.52839(13) 0.83230(9) 0.0290(3) Uani 1 d . .
O7 O 0.44626(13) 0.54915(13) 0.67838(9) 0.0314(3) Uani 1 d . .
N1 N 0.79493(13) 1.12121(12) 0.74605(9) 0.0185(3) Uani 1 d . .
N2 N 0.55408(13) 1.05800(12) 0.75547(9) 0.0177(3) Uani 1 d . .
N3 N 0.78695(15) 0.84873(14) 0.76313(10) 0.0256(4) Uani 1 d . .
N4 N 0.23843(16) 0.48846(15) 0.93385(10) 0.0284(4) Uani 1 d . .
N5 N 0.24567(17) 0.60771(14) 0.60448(10) 0.0272(4) Uani 1 d . .
C1 C 0.90718(16) 1.10129(14) 0.75598(11) 0.0174(4) Uani 1 d . .
C2 C 0.98848(16) 1.11054(14) 0.69444(11) 0.0182(4) Uani 1 d . .
C3 C 1.09745(16) 1.08721(15) 0.70598(11) 0.0214(4) Uani 1 d . .
H3 H 1.1519 1.0927 0.6646 0.026 Uiso 1 calc . .
C4 C 1.12838(16) 1.05620(15) 0.77649(12) 0.0231(4) Uani 1 d . .
H4 H 1.2031 1.0401 0.7834 0.028 Uiso 1 calc . .
C5 C 1.04865(17) 1.04899(16) 0.83692(11) 0.0226(4) Uani 1 d . .
H5 H 1.0696 1.0287 0.8853 0.027 Uiso 1 calc . .
C6 C 0.93876(16) 1.07090(15) 0.82805(11) 0.0196(4) Uani 1 d . .
C7 C 0.96021(17) 1.14433(15) 0.61551(11) 0.0211(4) Uani 1 d . .
H7 H 0.8792 1.1554 0.618 0.025 Uiso 1 calc . .
C8 C 1.0027(2) 1.06249(19) 0.57155(13) 0.0362(5) Uani 1 d . .
H8A H 1.0821 1.0496 0.5686 0.054 Uiso 1 calc . .
H8B H 0.9813 1.0866 0.5216 0.054 Uiso 1 calc . .
H8C H 0.9719 0.9988 0.5962 0.054 Uiso 1 calc . .
C9 C 1.00188(19) 1.24621(17) 0.57576(12) 0.0287(5) Uani 1 d . .
H9A H 0.9675 1.2998 0.6016 0.043 Uiso 1 calc . .
H9B H 0.984 1.2653 0.5249 0.043 Uiso 1 calc . .
H9C H 1.0809 1.2389 0.5753 0.043 Uiso 1 calc . .
C10 C 0.85374(18) 1.05937(17) 0.89559(11) 0.0257(4) Uani 1 d . .
H10 H 0.7823 1.0933 0.8787 0.031 Uiso 1 calc . .
C11 C 0.8429(2) 0.9449(2) 0.92918(13) 0.0364(5) Uani 1 d . .
H11A H 0.8276 0.913 0.8911 0.055 Uiso 1 calc . .
H11B H 0.7832 0.9387 0.9697 0.055 Uiso 1 calc . .
H11C H 0.9109 0.91 0.9481 0.055 Uiso 1 calc . .
C12 C 0.8769(2) 1.1121(2) 0.95362(12) 0.0341(5) Uani 1 d . .
H12A H 0.9471 1.0811 0.9708 0.051 Uiso 1 calc . .
H12B H 0.8194 1.1034 0.9955 0.051 Uiso 1 calc . .
H12C H 0.8791 1.1855 0.9317 0.051 Uiso 1 calc . .
C13 C 0.69589(19) 1.30712(17) 0.64252(13) 0.0309(5) Uani 1 d . .
H13A H 0.6688 1.26 0.6197 0.046 Uiso 1 calc . .
H13B H 0.7636 1.3288 0.6138 0.046 Uiso 1 calc . .
H13C H 0.6416 1.3675 0.6436 0.046 Uiso 1 calc . .
C14 C 0.79174(18) 1.32330(16) 0.77722(14) 0.0302(5) Uani 1 d . .
H14A H 0.7563 1.3943 0.765 0.045 Uiso 1 calc . .
H14B H 0.8681 1.3206 0.7557 0.045 Uiso 1 calc . .
H14C H 0.7876 1.2988 0.831 0.045 Uiso 1 calc . .
C15 C 0.37796(19) 1.2193(2) 0.78682(17) 0.0420(6) Uani 1 d . .
H15A H 0.3507 1.2607 0.8233 0.063 Uiso 1 calc . .
H15B H 0.3271 1.1704 0.7892 0.063 Uiso 1 calc . .
H15C H 0.3848 1.2645 0.7373 0.063 Uiso 1 calc . .
C16 C 0.5095(3) 1.0970(2) 0.90875(13) 0.0453(7) Uani 1 d . .
H16A H 0.5794 1.0565 0.9197 0.068 Uiso 1 calc . .
H16B H 0.4513 1.0532 0.9266 0.068 Uiso 1 calc . .
H16C H 0.496 1.1543 0.9334 0.068 Uiso 1 calc . .
C17 C 0.48284(15) 1.00492(15) 0.73053(11) 0.0193(4) Uani 1 d . .
C18 C 0.44478(16) 1.04650(16) 0.66075(11) 0.0217(4) Uani 1 d . .
C19 C 0.38303(18) 0.98980(19) 0.63419(12) 0.0279(4) Uani 1 d . .
H19 H 0.3583 1.0172 0.5872 0.034 Uiso 1 calc . .
C20 C 0.35690(19) 0.89484(19) 0.67442(14) 0.0319(5) Uani 1 d . .
H20 H 0.315 0.8573 0.6553 0.038 Uiso 1 calc . .
C21 C 0.39269(18) 0.85514(17) 0.74303(13) 0.0286(5) Uani 1 d . .
H21 H 0.3746 0.7899 0.7708 0.034 Uiso 1 calc . .
C22 C 0.45454(17) 0.90839(16) 0.77233(12) 0.0231(4) Uani 1 d . .
C23 C 0.47027(17) 1.15039(17) 0.61366(11) 0.0248(4) Uani 1 d . .
H23 H 0.4992 1.1865 0.6455 0.03 Uiso 1 calc . .
C24 C 0.5573(2) 1.1399(2) 0.54898(14) 0.0397(6) Uani 1 d . .
H24A H 0.6249 1.1035 0.5678 0.06 Uiso 1 calc . .
H24B H 0.5701 1.2083 0.5192 0.06 Uiso 1 calc . .
H24C H 0.533 1.101 0.5184 0.06 Uiso 1 calc . .
C25 C 0.3690(2) 1.2178(2) 0.58498(15) 0.0394(6) Uani 1 d . .
H25A H 0.3447 1.1891 0.5482 0.059 Uiso 1 calc . .
H25B H 0.3863 1.2876 0.5622 0.059 Uiso 1 calc . .
H25C H 0.311 1.2198 0.6262 0.059 Uiso 1 calc . .
C26 C 0.48519(19) 0.86275(17) 0.84988(12) 0.0286(5) Uani 1 d . .
H26 H 0.537 0.9056 0.8594 0.034 Uiso 1 calc . .
C27 C 0.3832(2) 0.8697(2) 0.90599(14) 0.0390(6) Uani 1 d . .
H27A H 0.3489 0.9412 0.8987 0.059 Uiso 1 calc . .
H27B H 0.4037 0.8459 0.9562 0.059 Uiso 1 calc . .
H27C H 0.332 0.8265 0.8989 0.059 Uiso 1 calc . .
C28 C 0.5411(2) 0.7524(2) 0.85974(16) 0.0428(6) Uani 1 d . .
H28A H 0.4896 0.7076 0.8554 0.064 Uiso 1 calc . .
H28B H 0.5663 0.7295 0.9086 0.064 Uiso 1 calc . .
H28C H 0.6035 0.7492 0.8216 0.064 Uiso 1 calc . .
C29 C 0.79655(16) 0.78220(15) 0.71902(11) 0.0198(4) Uani 1 d . .
C30 C 0.77792(17) 0.80383(16) 0.64289(11) 0.0226(4) Uani 1 d . .
C31 C 0.80016(18) 0.72733(17) 0.60358(11) 0.0261(4) Uani 1 d . .
H31 H 0.7872 0.7448 0.5533 0.031 Uiso 1 calc . .
C32 C 0.84051(19) 0.62652(17) 0.63412(13) 0.0281(4) Uani 1 d . .
C33 C 0.85576(18) 0.60360(16) 0.70804(12) 0.0258(4) Uani 1 d . .
H33 H 0.8824 0.5351 0.7306 0.031 Uiso 1 calc . .
C34 C 0.83384(17) 0.67641(16) 0.75049(11) 0.0232(4) Uani 1 d . .
C35 C 0.7312(2) 0.90917(18) 0.60493(12) 0.0312(5) Uani 1 d . .
H35A H 0.7279 0.911 0.553 0.047 Uiso 1 calc . .
H35B H 0.7773 0.9595 0.608 0.047 Uiso 1 calc . .
H35C H 0.6578 0.9258 0.629 0.047 Uiso 1 calc . .
C36 C 0.8624(2) 0.5456(2) 0.58925(15) 0.0404(6) Uani 1 d . .
H36A H 0.7938 0.5344 0.5757 0.061 Uiso 1 calc . .
H36B H 0.8961 0.4811 0.6186 0.061 Uiso 1 calc . .
H36C H 0.9116 0.5687 0.5444 0.061 Uiso 1 calc . .
C37 C 0.8475(2) 0.64524(18) 0.83173(12) 0.0312(5) Uani 1 d . .
H37A H 0.8732 0.5716 0.8453 0.047 Uiso 1 calc . .
H37B H 0.7776 0.6598 0.8609 0.047 Uiso 1 calc . .
H37C H 0.9008 0.6842 0.8417 0.047 Uiso 1 calc . .
C38 C 0.2199(2) 0.37988(19) 0.95964(13) 0.0375(6) Uani 1 d . .
H38A H 0.2042 0.3637 1.0142 0.045 Uiso 1 calc . .
H38B H 0.2877 0.3362 0.9466 0.045 Uiso 1 calc . .
C39 C 0.1284(2) 0.35264(19) 0.92804(13) 0.0355(5) Uani 1 d . .
H39A H 0.1186 0.2796 0.9495 0.043 Uiso 1 calc . .
H39B H 0.0599 0.3955 0.9408 0.043 Uiso 1 calc . .
C40 C 0.06951(18) 0.34054(17) 0.81860(13) 0.0299(5) Uani 1 d . .
H40A H 0.0025 0.3896 0.8222 0.036 Uiso 1 calc . .
H40B H 0.0525 0.2711 0.8456 0.036 Uiso 1 calc . .
C41 C 0.10826(18) 0.34090(16) 0.73942(13) 0.0276(4) Uani 1 d . .
H41A H 0.1765 0.2934 0.7358 0.033 Uiso 1 calc . .
H41B H 0.0531 0.3172 0.7175 0.033 Uiso 1 calc . .
C42 C 0.1636(2) 0.44568(19) 0.62490(13) 0.0373(6) Uani 1 d . .
H42A H 0.1149 0.4126 0.604 0.045 Uiso 1 calc . .
H42B H 0.2377 0.408 0.62 0.045 Uiso 1 calc . .
C43 C 0.1646(2) 0.55635(19) 0.58351(13) 0.0359(5) Uani 1 d . .
H43A H 0.1797 0.5592 0.5299 0.043 Uiso 1 calc . .
H43B H 0.0916 0.5944 0.5927 0.043 Uiso 1 calc . .
C44 C 0.1496(2) 0.55491(19) 0.96599(12) 0.0329(5) Uani 1 d . .
H44A H 0.158 0.5472 1.0186 0.039 Uiso 1 calc . .
H44B H 0.0797 0.5311 0.9643 0.039 Uiso 1 calc . .
C45 C 0.1447(2) 0.66737(18) 0.92767(12) 0.0318(5) Uani 1 d . .
H45A H 0.0873 0.7081 0.9547 0.038 Uiso 1 calc . .
H45B H 0.215 0.6918 0.9272 0.038 Uiso 1 calc . .
C46 C 0.10646(19) 0.78783(16) 0.81877(12) 0.0280(4) Uani 1 d . .
H46A H 0.1754 0.8172 0.8133 0.034 Uiso 1 calc . .
H46B H 0.0508 0.8251 0.8493 0.034 Uiso 1 calc . .
C47 C 0.07096(18) 0.80102(17) 0.74418(13) 0.0286(5) Uani 1 d . .
H47A H 0.0016 0.7724 0.7496 0.034 Uiso 1 calc . .
H47B H 0.0591 0.875 0.72 0.034 Uiso 1 calc . .
C48 C 0.12307(19) 0.76307(17) 0.62787(12) 0.0286(5) Uani 1 d . .
H48A H 0.1038 0.8372 0.6065 0.034 Uiso 1 calc . .
H48B H 0.0589 0.7277 0.6306 0.034 Uiso 1 calc . .
C49 C 0.2173(2) 0.71966(17) 0.57969(12) 0.0288(5) Uani 1 d . .
H49A H 0.1988 0.7356 0.5285 0.035 Uiso 1 calc . .
H49B H 0.2815 0.7538 0.5791 0.035 Uiso 1 calc . .
C50 C 0.3423(2) 0.5016(2) 0.95432(13) 0.0373(5) Uani 1 d . .
H50A H 0.3486 0.4626 1.0058 0.045 Uiso 1 calc . .
H50B H 0.3427 0.5752 0.9527 0.045 Uiso 1 calc . .
C51 C 0.4401(2) 0.4662(2) 0.90482(14) 0.0391(6) Uani 1 d . .
H51A H 0.5077 0.4717 0.9237 0.047 Uiso 1 calc . .
H51B H 0.4395 0.3933 0.9043 0.047 Uiso 1 calc . .
C52 C 0.53554(19) 0.5081(2) 0.78630(14) 0.0343(5) Uani 1 d . .
H52A H 0.5465 0.4352 0.7832 0.041 Uiso 1 calc . .
H52B H 0.5978 0.5208 0.8077 0.041 Uiso 1 calc . .
C53 C 0.53006(19) 0.5762(2) 0.71083(14) 0.0352(5) Uani 1 d . .
H53A H 0.5138 0.6491 0.7141 0.042 Uiso 1 calc . .
H53B H 0.6008 0.5674 0.68 0.042 Uiso 1 calc . .
C54 C 0.4456(2) 0.6043(2) 0.60349(13) 0.0399(6) Uani 1 d . .
H54A H 0.5162 0.5874 0.5747 0.048 Uiso 1 calc . .
H54B H 0.4345 0.6791 0.6008 0.048 Uiso 1 calc . .
C55 C 0.3553(2) 0.5757(2) 0.57139(12) 0.0377(6) Uani 1 d . .
H55A H 0.3617 0.6071 0.5177 0.045 Uiso 1 calc . .
H55B H 0.3649 0.5001 0.5776 0.045 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In N3 1.9907(18) . ?
In N1 2.1026(16) . ?
In N2 2.1152(16) . ?
K O4 2.7935(16) . ?
K O5 2.7953(15) . ?
K O3 2.8212(16) . ?
K O2 2.8389(15) . ?
K O6 2.8667(16) . ?
K O7 2.8705(17) . ?
K N5 2.9771(18) . ?
K N4 3.0211(18) . ?
Si1 O1 1.6369(15) . ?
Si1 N1 1.7080(17) . ?
Si1 C14 1.860(2) . ?
Si1 C13 1.873(2) . ?
Si2 O1 1.6314(15) . ?
Si2 N2 1.7121(16) . ?
Si2 C15 1.853(2) . ?
Si2 C16 1.865(3) . ?
O2 C39 1.409(3) . ?
O2 C40 1.430(3) . ?
O3 C42 1.417(3) . ?
O3 C41 1.420(3) . ?
O4 C45 1.411(3) . ?
O4 C46 1.431(3) . ?
O5 C48 1.421(3) . ?
O5 C47 1.435(3) . ?
O6 C51 1.418(3) . ?
O6 C52 1.426(3) . ?
O7 C54 1.422(3) . ?
O7 C53 1.432(3) . ?
N1 C1 1.425(2) . ?
N2 C17 1.429(2) . ?
N3 C29 1.351(3) . ?
N4 C50 1.466(3) . ?
N4 C44 1.470(3) . ?
N4 C38 1.473(3) . ?
N5 C55 1.465(3) . ?
N5 C43 1.471(3) . ?
N5 C49 1.473(3) . ?
C1 C2 1.414(3) . ?
C1 C6 1.416(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.523(3) . ?
C3 C4 1.386(3) . ?
C3 H3 0.95 . ?
C4 C5 1.388(3) . ?
C4 H4 0.95 . ?
C5 C6 1.391(3) . ?
C5 H5 0.95 . ?
C6 C10 1.521(3) . ?
C7 C8 1.526(3) . ?
C7 C9 1.527(3) . ?
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 C12 1.531(3) . ?
C10 C11 1.541(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 C22 1.415(3) . ?
C17 C18 1.419(3) . ?
C18 C19 1.394(3) . ?
C18 C23 1.517(3) . ?
C19 C20 1.381(4) . ?
C19 H19 0.95 . ?
C20 C21 1.385(3) . ?
C20 H20 0.95 . ?
C21 C22 1.393(3) . ?
C21 H21 0.95 . ?
C22 C26 1.521(3) . ?
C23 C24 1.523(3) . ?
C23 C25 1.529(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 C28 1.526(3) . ?
C26 C27 1.534(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 1.438(3) . ?
C29 C34 1.439(3) . ?
C30 C31 1.388(3) . ?
C30 C35 1.498(3) . ?
C31 C32 1.389(3) . ?
C31 H31 0.95 . ?
C32 C33 1.385(3) . ?
C32 C36 1.512(3) . ?
C33 C34 1.388(3) . ?
C33 H33 0.95 . ?
C34 C37 1.512(3) . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 C39 1.506(4) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 C41 1.494(3) . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 C43 1.508(3) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C44 C45 1.510(3) . ?
C44 H44A 0.99 . ?
C44 H44B 0.99 . ?
C45 H45A 0.99 . ?
C45 H45B 0.99 . ?
C46 C47 1.500(3) . ?
C46 H46A 0.99 . ?
C46 H46B 0.99 . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C48 C49 1.509(3) . ?
C48 H48A 0.99 . ?
C48 H48B 0.99 . ?
C49 H49A 0.99 . ?
C49 H49B 0.99 . ?
C50 C51 1.512(4) . ?
C50 H50A 0.99 . ?
C50 H50B 0.99 . ?
C51 H51A 0.99 . ?
C51 H51B 0.99 . ?
C52 C53 1.494(4) . ?
C52 H52A 0.99 . ?
C52 H52B 0.99 . ?
C53 H53A 0.99 . ?
C53 H53B 0.99 . ?
C54 C55 1.507(4) . ?
C54 H54A 0.99 . ?
C54 H54B 0.99 . ?
C55 H55A 0.99 . ?
C55 H55B 0.99 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 In N1 125.54(7) . . ?
N3 In N2 130.25(7) . . ?
N1 In N2 100.36(6) . . ?
O4 K O5 60.48(4) . . ?
O4 K O3 119.29(5) . . ?
O5 K O3 97.31(4) . . ?
O4 K O2 96.31(5) . . ?
O5 K O2 135.59(5) . . ?
O3 K O2 59.45(4) . . ?
O4 K O6 94.99(5) . . ?
O5 K O6 117.69(5) . . ?
O3 K O6 140.47(5) . . ?
O2 K O6 100.46(5) . . ?
O4 K O7 134.20(5) . . ?
O5 K O7 96.63(5) . . ?
O3 K O7 101.54(5) . . ?
O2 K O7 123.42(5) . . ?
O6 K O7 59.05(5) . . ?
O4 K N5 120.67(5) . . ?
O5 K N5 60.84(5) . . ?
O3 K N5 61.26(5) . . ?
O2 K N5 119.89(5) . . ?
O6 K N5 119.24(5) . . ?
O7 K N5 60.98(5) . . ?
O4 K N4 60.80(5) . . ?
O5 K N4 120.52(5) . . ?
O3 K N4 118.74(5) . . ?
O2 K N4 59.86(5) . . ?
O6 K N4 59.65(5) . . ?
O7 K N4 117.72(5) . . ?
N5 K N4 178.45(6) . . ?
O1 Si1 N1 109.27(8) . . ?
O1 Si1 C14 108.26(9) . . ?
N1 Si1 C14 110.44(9) . . ?
O1 Si1 C13 105.90(10) . . ?
N1 Si1 C13 113.67(10) . . ?
C14 Si1 C13 109.08(11) . . ?
O1 Si2 N2 108.17(8) . . ?
O1 Si2 C15 108.95(11) . . ?
N2 Si2 C15 111.62(10) . . ?
O1 Si2 C16 103.97(11) . . ?
N2 Si2 C16 114.80(11) . . ?
C15 Si2 C16 108.93(14) . . ?
Si2 O1 Si1 137.76(9) . . ?
C39 O2 C40 111.48(17) . . ?
C39 O2 K 120.05(13) . . ?
C40 O2 K 114.78(12) . . ?
C42 O3 C41 111.03(17) . . ?
C42 O3 K 115.01(14) . . ?
C41 O3 K 116.95(12) . . ?
C45 O4 C46 110.95(17) . . ?
C45 O4 K 118.81(13) . . ?
C46 O4 K 115.81(12) . . ?
C48 O5 C47 110.34(16) . . ?
C48 O5 K 117.17(12) . . ?
C47 O5 K 116.23(12) . . ?
C51 O6 C52 110.98(18) . . ?
C51 O6 K 117.01(14) . . ?
C52 O6 K 116.41(13) . . ?
C54 O7 C53 110.69(19) . . ?
C54 O7 K 115.87(14) . . ?
C53 O7 K 113.74(13) . . ?
C1 N1 Si1 122.84(13) . . ?
C1 N1 In 116.71(12) . . ?
Si1 N1 In 120.43(9) . . ?
C17 N2 Si2 124.85(13) . . ?
C17 N2 In 113.90(12) . . ?
Si2 N2 In 120.10(9) . . ?
C29 N3 In 127.43(14) . . ?
C50 N4 C44 109.99(19) . . ?
C50 N4 C38 109.6(2) . . ?
C44 N4 C38 110.57(19) . . ?
C50 N4 K 110.54(13) . . ?
C44 N4 K 107.34(13) . . ?
C38 N4 K 108.73(13) . . ?
C55 N5 C43 110.9(2) . . ?
C55 N5 C49 110.32(19) . . ?
C43 N5 C49 108.49(18) . . ?
C55 N5 K 108.77(13) . . ?
C43 N5 K 108.73(13) . . ?
C49 N5 K 109.57(12) . . ?
C2 C1 C6 119.08(18) . . ?
C2 C1 N1 120.79(17) . . ?
C6 C1 N1 120.13(17) . . ?
C3 C2 C1 119.38(18) . . ?
C3 C2 C7 118.83(18) . . ?
C1 C2 C7 121.78(18) . . ?
C4 C3 C2 121.56(18) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.06(19) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 121.38(18) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 119.52(18) . . ?
C5 C6 C10 119.84(18) . . ?
C1 C6 C10 120.63(18) . . ?
C2 C7 C8 112.12(17) . . ?
C2 C7 C9 111.23(17) . . ?
C8 C7 C9 110.43(19) . . ?
C2 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
C9 C7 H7 107.6 . . ?
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 C12 112.70(18) . . ?
C6 C10 C11 110.26(18) . . ?
C12 C10 C11 111.06(19) . . ?
C6 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
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 . . ?
C22 C17 C18 119.21(18) . . ?
C22 C17 N2 121.08(18) . . ?
C18 C17 N2 119.61(18) . . ?
C19 C18 C17 119.1(2) . . ?
C19 C18 C23 118.90(19) . . ?
C17 C18 C23 122.01(18) . . ?
C20 C19 C18 121.7(2) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C21 119.1(2) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C20 C21 C22 121.7(2) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C17 119.2(2) . . ?
C21 C22 C26 118.61(19) . . ?
C17 C22 C26 122.13(19) . . ?
C18 C23 C24 111.87(18) . . ?
C18 C23 C25 112.13(19) . . ?
C24 C23 C25 109.6(2) . . ?
C18 C23 H23 107.7 . . ?
C24 C23 H23 107.7 . . ?
C25 C23 H23 107.7 . . ?
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 C28 112.9(2) . . ?
C22 C26 C27 109.23(19) . . ?
C28 C26 C27 111.0(2) . . ?
C22 C26 H26 107.9 . . ?
C28 C26 H26 107.9 . . ?
C27 C26 H26 107.9 . . ?
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 . . ?
N3 C29 C30 128.27(18) . . ?
N3 C29 C34 116.72(18) . . ?
C30 C29 C34 114.97(18) . . ?
C31 C30 C29 120.92(19) . . ?
C31 C30 C35 118.55(19) . . ?
C29 C30 C35 120.51(19) . . ?
C30 C31 C32 123.2(2) . . ?
C30 C31 H31 118.4 . . ?
C32 C31 H31 118.4 . . ?
C33 C32 C31 116.6(2) . . ?
C33 C32 C36 122.0(2) . . ?
C31 C32 C36 121.3(2) . . ?
C32 C33 C34 122.9(2) . . ?
C32 C33 H33 118.6 . . ?
C34 C33 H33 118.6 . . ?
C33 C34 C29 121.31(19) . . ?
C33 C34 C37 120.15(19) . . ?
C29 C34 C37 118.54(19) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 C39 114.3(2) . . ?
N4 C38 H38A 108.7 . . ?
C39 C38 H38A 108.7 . . ?
N4 C38 H38B 108.7 . . ?
C39 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
O2 C39 C38 109.61(19) . . ?
O2 C39 H39A 109.7 . . ?
C38 C39 H39A 109.7 . . ?
O2 C39 H39B 109.7 . . ?
C38 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
O2 C40 C41 109.17(18) . . ?
O2 C40 H40A 109.8 . . ?
C41 C40 H40A 109.8 . . ?
O2 C40 H40B 109.8 . . ?
C41 C40 H40B 109.8 . . ?
H40A C40 H40B 108.3 . . ?
O3 C41 C40 109.28(18) . . ?
O3 C41 H41A 109.8 . . ?
C40 C41 H41A 109.8 . . ?
O3 C41 H41B 109.8 . . ?
C40 C41 H41B 109.8 . . ?
H41A C41 H41B 108.3 . . ?
O3 C42 C43 109.08(19) . . ?
O3 C42 H42A 109.9 . . ?
C43 C42 H42A 109.9 . . ?
O3 C42 H42B 109.9 . . ?
C43 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
N5 C43 C42 113.5(2) . . ?
N5 C43 H43A 108.9 . . ?
C42 C43 H43A 108.9 . . ?
N5 C43 H43B 108.9 . . ?
C42 C43 H43B 108.9 . . ?
H43A C43 H43B 107.7 . . ?
N4 C44 C45 114.21(19) . . ?
N4 C44 H44A 108.7 . . ?
C45 C44 H44A 108.7 . . ?
N4 C44 H44B 108.7 . . ?
C45 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
O4 C45 C44 109.48(18) . . ?
O4 C45 H45A 109.8 . . ?
C44 C45 H45A 109.8 . . ?
O4 C45 H45B 109.8 . . ?
C44 C45 H45B 109.8 . . ?
H45A C45 H45B 108.2 . . ?
O4 C46 C47 110.01(18) . . ?
O4 C46 H46A 109.7 . . ?
C47 C46 H46A 109.7 . . ?
O4 C46 H46B 109.7 . . ?
C47 C46 H46B 109.7 . . ?
H46A C46 H46B 108.2 . . ?
O5 C47 C46 109.29(17) . . ?
O5 C47 H47A 109.8 . . ?
C46 C47 H47A 109.8 . . ?
O5 C47 H47B 109.8 . . ?
C46 C47 H47B 109.8 . . ?
H47A C47 H47B 108.3 . . ?
O5 C48 C49 108.99(17) . . ?
O5 C48 H48A 109.9 . . ?
C49 C48 H48A 109.9 . . ?
O5 C48 H48B 109.9 . . ?
C49 C48 H48B 109.9 . . ?
H48A C48 H48B 108.3 . . ?
N5 C49 C48 113.31(18) . . ?
N5 C49 H49A 108.9 . . ?
C48 C49 H49A 108.9 . . ?
N5 C49 H49B 108.9 . . ?
C48 C49 H49B 108.9 . . ?
H49A C49 H49B 107.7 . . ?
N4 C50 C51 113.7(2) . . ?
N4 C50 H50A 108.8 . . ?
C51 C50 H50A 108.8 . . ?
N4 C50 H50B 108.8 . . ?
C51 C50 H50B 108.8 . . ?
H50A C50 H50B 107.7 . . ?
O6 C51 C50 109.1(2) . . ?
O6 C51 H51A 109.9 . . ?
C50 C51 H51A 109.9 . . ?
O6 C51 H51B 109.9 . . ?
C50 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
O6 C52 C53 109.49(19) . . ?
O6 C52 H52A 109.8 . . ?
C53 C52 H52A 109.8 . . ?
O6 C52 H52B 109.8 . . ?
C53 C52 H52B 109.8 . . ?
H52A C52 H52B 108.2 . . ?
O7 C53 C52 108.5(2) . . ?
O7 C53 H53A 110 . . ?
C52 C53 H53A 110 . . ?
O7 C53 H53B 110 . . ?
C52 C53 H53B 110 . . ?
H53A C53 H53B 108.4 . . ?
O7 C54 C55 109.4(2) . . ?
O7 C54 H54A 109.8 . . ?
C55 C54 H54A 109.8 . . ?
O7 C54 H54B 109.8 . . ?
C55 C54 H54B 109.8 . . ?
H54A C54 H54B 108.2 . . ?
N5 C55 C54 114.5(2) . . ?
N5 C55 H55A 108.6 . . ?
C54 C55 H55A 108.6 . . ?
N5 C55 H55B 108.6 . . ?
C54 C55 H55B 108.6 . . ?
H55A C55 H55B 107.6 . . ?

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

data_5
_database_code_depnum_ccdc_archive 'CCDC 1863657'
_audit_update_record             
;
2018-08-23 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;

_audit_creation_date             2018-06-03T19:04:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C74 H114 In2 K2 N6 O2 Si4, 4(C7 H8)'
_chemical_formula_sum            'C102 H146 In2 K2 N6 O2 Si4'
_chemical_formula_weight         1908.44

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   23.6145(4)
_cell_length_b                   17.0543(3)
_cell_length_c                   25.7456(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.4553(14)
_cell_angle_gamma                90
_cell_volume                     10280.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    119.99(10)
_cell_measurement_reflns_used    34217
_cell_measurement_theta_min      4.309
_cell_measurement_theta_max      73.43
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.098
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4032
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 -7 -10 0.0874
-2 6 -13 0.0707
3 11 -2 0.1083
5 -1 15 0.0667
-2 -10 7 0.1148
5 0 -16 0.065
13 0 -11 0.0604
15 0 -1 0.0554
5 0 15 0.0589
-9 0 15 0.0395
-15 0 1 0.0674
-3 8 11 0.0922
-9 7 -7 0.0808
-8 5 -11 0.0714
12 3 8 0.0601
13 5 -6 0.0551
6 4 -15 0.0619
-13 -5 6 0.0838
11 -6 -10 0.0738
5 -4 -15 0.0645
-13 6 1 0.0703
13 -4 5 0.0794
-9 -3 14 0.0643
-15 -3 3 0.0747
-8 -1 -13 0.0794
10 1 -14 0.0535


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.12
_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_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_T_max  0.856

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      119.99(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0454899
_diffrn_orient_matrix_ub_12      -0.0570276
_diffrn_orient_matrix_ub_13      -0.0157016
_diffrn_orient_matrix_ub_21      -0.0368924
_diffrn_orient_matrix_ub_22      -0.0700677
_diffrn_orient_matrix_ub_23      0.0128793
_diffrn_orient_matrix_ub_31      -0.0299864
_diffrn_orient_matrix_ub_32      -0.0002194
_diffrn_orient_matrix_ub_33      -0.0568151
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_av_unetI/netI     0.1069
_diffrn_reflns_number            136970
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.5255
_diffrn_reflns_theta_max         68.2507
_diffrn_reflns_theta_full        68.1328
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9994
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_number_total             18832
_reflns_number_gt                15409
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0422P)²+10.6514P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         18832
_refine_ls_number_parameters     1078
_refine_ls_number_restraints     57
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.095
_refine_ls_wR_factor_gt          0.0877
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.341
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.069

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
In1 In 0.58835(2) 0.09200(2) 0.31482(2) 0.02338(5) Uani 1 d . .
In2 In 0.39006(2) 0.50415(2) 0.23438(2) 0.02621(6) Uani 1 d . .
K1 K 0.54198(3) 0.29534(4) 0.36597(3) 0.03127(14) Uani 1 d . .
K2 K 0.51894(3) 0.37776(4) 0.19734(3) 0.03407(15) Uani 1 d . .
Si1 Si 0.55854(3) -0.03258(5) 0.40905(3) 0.02590(16) Uani 1 d . .
Si2 Si 0.65370(4) -0.07099(5) 0.34239(3) 0.02878(17) Uani 1 d . .
Si3 Si 0.29840(4) 0.51081(6) 0.12502(4) 0.0419(2) Uani 1 d . .
Si4 Si 0.30269(3) 0.64847(5) 0.20288(3) 0.02706(17) Uani 1 d . .
O1 O 0.60292(10) -0.08494(13) 0.37919(9) 0.0323(5) Uani 1 d . .
O2 O 0.28396(10) 0.59595(15) 0.15009(9) 0.0390(6) Uani 1 d . .
N1 N 0.56002(10) 0.06257(14) 0.38593(9) 0.0224(5) Uani 1 d . .
N2 N 0.62929(11) -0.00809(15) 0.29267(10) 0.0268(5) Uani 1 d . .
N3 N 0.58292(11) 0.20470(14) 0.29541(10) 0.0274(5) Uani 1 d . .
N4 N 0.36492(11) 0.48194(17) 0.15461(10) 0.0323(6) Uani 1 d . .
N5 N 0.32989(10) 0.58588(15) 0.25201(9) 0.0245(5) Uani 1 d . .
N6 N 0.46605(10) 0.46023(17) 0.26361(10) 0.0305(6) Uani 1 d . .
C1 C 0.53622(12) 0.12356(17) 0.41433(11) 0.0224(6) Uani 1 d . .
C2 C 0.47804(12) 0.14558(18) 0.40267(11) 0.0243(6) Uani 1 d . .
C3 C 0.45627(13) 0.20468(19) 0.43207(12) 0.0307(7) Uani 1 d . .
H3 H 0.4174 0.2197 0.424 0.037 Uiso 1 calc . .
C4 C 0.49003(14) 0.24171(19) 0.47259(12) 0.0324(7) Uani 1 d . .
H4 H 0.4742 0.2804 0.493 0.039 Uiso 1 calc . .
C5 C 0.54714(14) 0.22192(19) 0.48318(12) 0.0310(7) Uani 1 d . .
H5 H 0.5705 0.2485 0.5105 0.037 Uiso 1 calc . .
C6 C 0.57127(12) 0.16393(18) 0.45479(11) 0.0257(6) Uani 1 d . .
C7 C 0.43926(12) 0.1094(2) 0.35744(12) 0.0290(6) Uani 1 d . .
H7 H 0.4591 0.0623 0.3453 0.035 Uiso 1 calc . .
C8 C 0.42980(14) 0.1675(2) 0.31189(13) 0.0371(8) Uani 1 d . .
H8A H 0.4104 0.2143 0.3229 0.056 Uiso 1 calc . .
H8B H 0.4062 0.143 0.2822 0.056 Uiso 1 calc . .
H8C H 0.4667 0.1824 0.3014 0.056 Uiso 1 calc . .
C9 C 0.38182(14) 0.0829(2) 0.37223(13) 0.0401(8) Uani 1 d . .
H9A H 0.3881 0.0462 0.4017 0.06 Uiso 1 calc . .
H9B H 0.3599 0.0568 0.3422 0.06 Uiso 1 calc . .
H9C H 0.3605 0.1285 0.3823 0.06 Uiso 1 calc . .
C10 C 0.63503(13) 0.1482(2) 0.46535(12) 0.0325(7) Uani 1 d . .
H10 H 0.6421 0.0951 0.451 0.039 Uiso 1 calc . .
C11 C 0.66726(15) 0.2082(2) 0.43598(16) 0.0464(9) Uani 1 d . .
H11A H 0.6537 0.2054 0.3984 0.07 Uiso 1 calc . .
H11B H 0.7082 0.1967 0.4419 0.07 Uiso 1 calc . .
H11C H 0.6605 0.261 0.4489 0.07 Uiso 1 calc . .
C12 C 0.65867(16) 0.1481(3) 0.52349(14) 0.0451(9) Uani 1 d . .
H12A H 0.6564 0.2011 0.5377 0.068 Uiso 1 calc . .
H12B H 0.6986 0.1309 0.5277 0.068 Uiso 1 calc . .
H12C H 0.6362 0.1121 0.5423 0.068 Uiso 1 calc . .
C13 C 0.48771(15) -0.0816(2) 0.39507(15) 0.0400(8) Uani 1 d . .
H13A H 0.4754 -0.0815 0.3572 0.06 Uiso 1 calc . .
H13B H 0.4597 -0.0534 0.4129 0.06 Uiso 1 calc . .
H13C H 0.4908 -0.1359 0.4077 0.06 Uiso 1 calc . .
C14 C 0.58017(16) -0.0363(2) 0.48091(13) 0.0385(8) Uani 1 d . .
H14A H 0.573 -0.0889 0.4939 0.058 Uiso 1 calc . .
H14B H 0.558 0.0022 0.4981 0.058 Uiso 1 calc . .
H14C H 0.6209 -0.024 0.4887 0.058 Uiso 1 calc . .
C15 C 0.71385(15) -0.0269(2) 0.38664(14) 0.0412(8) Uani 1 d . .
H15A H 0.7029 0.0255 0.3975 0.062 Uiso 1 calc . .
H15B H 0.7475 -0.0228 0.3681 0.062 Uiso 1 calc . .
H15C H 0.7229 -0.0601 0.4177 0.062 Uiso 1 calc . .
C16 C 0.67561(16) -0.1672(2) 0.31761(14) 0.0397(8) Uani 1 d . .
H16A H 0.6942 -0.1985 0.3469 0.06 Uiso 1 calc . .
H16B H 0.7023 -0.1588 0.292 0.06 Uiso 1 calc . .
H16C H 0.6418 -0.1952 0.3008 0.06 Uiso 1 calc . .
C17 C 0.62413(13) -0.02313(18) 0.23777(12) 0.0279(6) Uani 1 d . .
C18 C 0.66208(13) 0.01349(19) 0.20690(13) 0.0315(7) Uani 1 d . .
C19 C 0.65528(16) -0.0004(2) 0.15357(14) 0.0411(8) Uani 1 d . .
H19 H 0.6814 0.0228 0.1329 0.049 Uiso 1 calc . .
C20 C 0.61151(18) -0.0470(2) 0.12929(14) 0.0465(9) Uani 1 d . .
H20 H 0.6076 -0.0556 0.0925 0.056 Uiso 1 calc . .
C21 C 0.57373(16) -0.0807(2) 0.15947(14) 0.0403(8) Uani 1 d . .
H21 H 0.5431 -0.1115 0.1428 0.048 Uiso 1 calc . .
C22 C 0.57933(14) -0.07093(19) 0.21336(13) 0.0320(7) Uani 1 d . .
C23 C 0.70975(13) 0.06620(19) 0.23162(13) 0.0316(7) Uani 1 d . .
H23 H 0.6963 0.0916 0.2628 0.038 Uiso 1 calc . .
C24 C 0.76279(15) 0.0181(2) 0.25132(17) 0.0465(9) Uani 1 d . .
H24A H 0.7525 -0.0234 0.2747 0.07 Uiso 1 calc . .
H24B H 0.7916 0.0523 0.2704 0.07 Uiso 1 calc . .
H24C H 0.7783 -0.0055 0.2214 0.07 Uiso 1 calc . .
C25 C 0.72545(15) 0.1317(2) 0.19567(15) 0.0399(8) Uani 1 d . .
H25A H 0.7411 0.1089 0.1656 0.06 Uiso 1 calc . .
H25B H 0.7541 0.166 0.2151 0.06 Uiso 1 calc . .
H25C H 0.6913 0.1624 0.1833 0.06 Uiso 1 calc . .
C26 C 0.53489(14) -0.1070(2) 0.24419(14) 0.0353(7) Uani 1 d . .
H26 H 0.5508 -0.1058 0.2821 0.042 Uiso 1 calc . .
C27 C 0.48048(16) -0.0581(2) 0.23746(16) 0.0469(9) Uani 1 d . .
H27A H 0.4894 -0.0042 0.2489 0.07 Uiso 1 calc . .
H27B H 0.4529 -0.0806 0.2586 0.07 Uiso 1 calc . .
H27C H 0.4641 -0.058 0.2005 0.07 Uiso 1 calc . .
C28 C 0.52166(17) -0.1929(2) 0.22921(18) 0.0510(10) Uani 1 d . .
H28A H 0.5025 -0.1954 0.1931 0.077 Uiso 1 calc . .
H28B H 0.4967 -0.2153 0.253 0.077 Uiso 1 calc . .
H28C H 0.5574 -0.2229 0.2319 0.077 Uiso 1 calc . .
C29 C 0.59756(12) 0.23446(18) 0.24908(12) 0.0257(6) Uani 1 d . .
C30 C 0.63687(13) 0.29843(19) 0.25150(13) 0.0305(7) Uani 1 d . .
C31 C 0.64959(13) 0.3352(2) 0.20658(14) 0.0346(7) Uani 1 d . .
H31 H 0.6756 0.3779 0.2099 0.042 Uiso 1 calc . .
C32 C 0.62566(14) 0.3118(2) 0.15644(14) 0.0357(7) Uani 1 d . .
C33 C 0.58839(13) 0.2482(2) 0.15343(12) 0.0316(7) Uani 1 d . .
H33 H 0.5722 0.2302 0.1198 0.038 Uiso 1 calc . .
C34 C 0.57369(13) 0.20974(18) 0.19780(12) 0.0285(6) Uani 1 d . .
C35 C 0.66664(15) 0.3249(2) 0.30397(14) 0.0389(8) Uani 1 d . .
H35A H 0.6988 0.3589 0.2987 0.058 Uiso 1 calc . .
H35B H 0.6807 0.279 0.3246 0.058 Uiso 1 calc . .
H35C H 0.6397 0.3539 0.3226 0.058 Uiso 1 calc . .
C36 C 0.63960(17) 0.3550(3) 0.10838(15) 0.0493(9) Uani 1 d . .
H36A H 0.628 0.41 0.1103 0.074 Uiso 1 calc . .
H36B H 0.619 0.3307 0.0769 0.074 Uiso 1 calc . .
H36C H 0.6808 0.3522 0.1068 0.074 Uiso 1 calc . .
C37 C 0.53313(14) 0.14200(19) 0.19081(13) 0.0326(7) Uani 1 d . .
H37A H 0.5143 0.1409 0.1546 0.049 Uiso 1 calc . .
H37B H 0.5043 0.1477 0.2148 0.049 Uiso 1 calc . .
H37C H 0.5542 0.093 0.1985 0.049 Uiso 1 calc . .
C38 C 0.40260(14) 0.4367(2) 0.12776(11) 0.0298(7) Uani 1 d . .
C39 C 0.39851(13) 0.3540(2) 0.12574(12) 0.0298(7) Uani 1 d . .
C40 C 0.43690(14) 0.3114(2) 0.09977(12) 0.0332(7) Uani 1 d . .
H40 H 0.4339 0.2559 0.0983 0.04 Uiso 1 calc . .
C41 C 0.47914(15) 0.3482(2) 0.07614(13) 0.0380(8) Uani 1 d . .
H41 H 0.505 0.3183 0.0589 0.046 Uiso 1 calc . .
C42 C 0.48316(15) 0.4290(2) 0.07800(13) 0.0395(8) Uani 1 d . .
H42 H 0.5125 0.4543 0.0623 0.047 Uiso 1 calc . .
C43 C 0.44516(15) 0.4741(2) 0.10245(12) 0.0355(7) Uani 1 d . .
C44 C 0.35448(14) 0.3100(2) 0.15277(14) 0.0363(7) Uani 1 d . .
H44 H 0.3292 0.3498 0.1667 0.044 Uiso 1 calc . .
C45 C 0.31671(17) 0.2569(3) 0.11492(18) 0.0552(11) Uani 1 d . .
H45A H 0.3001 0.2876 0.0845 0.083 Uiso 1 calc . .
H45B H 0.2861 0.2349 0.1327 0.083 Uiso 1 calc . .
H45C H 0.3398 0.2142 0.1033 0.083 Uiso 1 calc . .
C46 C 0.38430(17) 0.2637(3) 0.19931(17) 0.0554(11) Uani 1 d . .
H46A H 0.4082 0.2227 0.1866 0.083 Uiso 1 calc . .
H46B H 0.3556 0.2395 0.2184 0.083 Uiso 1 calc . .
H46C H 0.4083 0.2992 0.2227 0.083 Uiso 1 calc . .
C47 C 0.45036(19) 0.5631(2) 0.10293(15) 0.0475(9) Uani 1 d . .
H47 H 0.4145 0.5855 0.1136 0.057 Uiso 1 calc . .
C48 C 0.4574(2) 0.5951(3) 0.04848(17) 0.0609(12) Uani 1 d . .
H48A H 0.4543 0.6524 0.0486 0.091 Uiso 1 calc . .
H48B H 0.4274 0.5733 0.0226 0.091 Uiso 1 calc . .
H48C H 0.4949 0.5799 0.0394 0.091 Uiso 1 calc . .
C49 C 0.5006(2) 0.5893(3) 0.14303(17) 0.0628(12) Uani 1 d . .
H49A H 0.4956 0.5688 0.1777 0.094 Uiso 1 calc . .
H49B H 0.502 0.6468 0.1443 0.094 Uiso 1 calc . .
H49C H 0.5364 0.5692 0.1327 0.094 Uiso 1 calc . .
C50 C 0.23961(16) 0.4428(3) 0.13688(19) 0.0596(13) Uani 1 d . .
H50A H 0.2403 0.4347 0.1746 0.089 Uiso 1 calc . .
H50B H 0.2448 0.3924 0.1198 0.089 Uiso 1 calc . .
H50C H 0.2028 0.4656 0.1224 0.089 Uiso 1 calc . .
C51 C 0.2988(2) 0.5215(3) 0.05348(15) 0.0713(16) Uani 1 d . .
H51A H 0.2598 0.5308 0.0365 0.107 Uiso 1 calc . .
H51B H 0.3137 0.4733 0.0394 0.107 Uiso 1 calc . .
H51C H 0.3232 0.5658 0.0466 0.107 Uiso 1 calc . .
C52 C 0.23922(13) 0.70057(19) 0.22130(13) 0.0319(7) Uani 1 d . .
H52A H 0.224 0.736 0.1929 0.048 Uiso 1 calc . .
H52B H 0.2502 0.731 0.2533 0.048 Uiso 1 calc . .
H52C H 0.2099 0.6623 0.2274 0.048 Uiso 1 calc . .
C53 C 0.35625(15) 0.7207(2) 0.18483(15) 0.0417(8) Uani 1 d . .
H53A H 0.3905 0.6929 0.1772 0.063 Uiso 1 calc . .
H53B H 0.3665 0.757 0.2141 0.063 Uiso 1 calc . .
H53C H 0.3399 0.7502 0.1538 0.063 Uiso 1 calc . .
C54 C 0.31827(12) 0.59042(17) 0.30492(11) 0.0232(6) Uani 1 d . .
C55 C 0.27138(13) 0.55001(18) 0.32052(12) 0.0279(6) Uani 1 d . .
C56 C 0.26276(13) 0.5506(2) 0.37300(13) 0.0336(7) Uani 1 d . .
H56 H 0.2311 0.5231 0.3834 0.04 Uiso 1 calc . .
C57 C 0.29923(15) 0.5904(2) 0.41026(13) 0.0396(8) Uani 1 d . .
H57 H 0.2931 0.5899 0.446 0.048 Uiso 1 calc . .
C58 C 0.34479(14) 0.6308(2) 0.39456(12) 0.0340(7) Uani 1 d . .
H58 H 0.3698 0.6585 0.4201 0.041 Uiso 1 calc . .
C59 C 0.35511(12) 0.63232(18) 0.34288(12) 0.0270(6) Uani 1 d . .
C60 C 0.22995(13) 0.50432(19) 0.28140(14) 0.0332(7) Uani 1 d . .
H60 H 0.2351 0.5228 0.2454 0.04 Uiso 1 calc . .
C61 C 0.2437(2) 0.4166(2) 0.28450(19) 0.0594(13) Uani 1 d . .
H61A H 0.2813 0.4075 0.2733 0.089 Uiso 1 calc . .
H61B H 0.2146 0.3877 0.2615 0.089 Uiso 1 calc . .
H61C H 0.2441 0.3985 0.3207 0.089 Uiso 1 calc . .
C62 C 0.16776(15) 0.5174(3) 0.28886(16) 0.0509(10) Uani 1 d . .
H62A H 0.1601 0.4926 0.3216 0.076 Uiso 1 calc . .
H62B H 0.1429 0.4943 0.2594 0.076 Uiso 1 calc . .
H62C H 0.1602 0.5738 0.2904 0.076 Uiso 1 calc . .
C63 C 0.40331(13) 0.6828(2) 0.32793(12) 0.0321(7) Uani 1 d . .
H63 H 0.4088 0.6691 0.2912 0.039 Uiso 1 calc . .
C64 C 0.46025(14) 0.6687(2) 0.36250(15) 0.0423(8) Uani 1 d . .
H64A H 0.4573 0.6865 0.3983 0.063 Uiso 1 calc . .
H64B H 0.4906 0.698 0.3484 0.063 Uiso 1 calc . .
H64C H 0.4693 0.6126 0.3629 0.063 Uiso 1 calc . .
C65 C 0.38661(16) 0.7692(2) 0.32855(16) 0.0436(8) Uani 1 d . .
H65A H 0.3506 0.7772 0.3056 0.065 Uiso 1 calc . .
H65B H 0.4167 0.801 0.3161 0.065 Uiso 1 calc . .
H65C H 0.3818 0.7847 0.3644 0.065 Uiso 1 calc . .
C66 C 0.48632(12) 0.45922(18) 0.31609(12) 0.0269(6) Uani 1 d . .
C67 C 0.54485(13) 0.48129(19) 0.33153(13) 0.0304(7) Uani 1 d . .
C68 C 0.56888(14) 0.47588(19) 0.38381(13) 0.0336(7) Uani 1 d . .
H68 H 0.6079 0.4897 0.3927 0.04 Uiso 1 calc . .
C69 C 0.53843(14) 0.45113(19) 0.42366(12) 0.0329(7) Uani 1 d . .
C70 C 0.48144(14) 0.43162(18) 0.40884(12) 0.0300(7) Uani 1 d . .
H70 H 0.459 0.4161 0.4352 0.036 Uiso 1 calc . .
C71 C 0.45561(13) 0.43384(18) 0.35656(12) 0.0280(6) Uani 1 d . .
C72 C 0.57963(15) 0.5141(2) 0.29158(15) 0.0411(8) Uani 1 d . .
H72A H 0.6151 0.5366 0.3095 0.062 Uiso 1 calc . .
H72B H 0.5577 0.5551 0.2712 0.062 Uiso 1 calc . .
H72C H 0.5887 0.4721 0.268 0.062 Uiso 1 calc . .
C73 C 0.56576(17) 0.4458(2) 0.47987(14) 0.0442(9) Uani 1 d . .
H73A H 0.6026 0.4188 0.4814 0.066 Uiso 1 calc . .
H73B H 0.5407 0.4165 0.5003 0.066 Uiso 1 calc . .
H73C H 0.5718 0.4987 0.4944 0.066 Uiso 1 calc . .
C74 C 0.39404(13) 0.4089(2) 0.34501(13) 0.0326(7) Uani 1 d . .
H74A H 0.3699 0.4552 0.3371 0.049 Uiso 1 calc . .
H74B H 0.3826 0.3819 0.3756 0.049 Uiso 1 calc . .
H74C H 0.3896 0.3733 0.3149 0.049 Uiso 1 calc . .
C1A C 0.34074(16) 0.2974(3) -0.13184(15) 0.0446(9) Uani 1 d . .
C2A C 0.3118(2) 0.3596(3) -0.11583(17) 0.0632(13) Uani 1 d . .
H2A H 0.2798 0.3795 -0.1382 0.076 Uiso 1 calc . .
C3A C 0.3277(2) 0.3951(3) -0.06774(18) 0.0716(16) Uani 1 d . .
H3A H 0.3071 0.4394 -0.0579 0.086 Uiso 1 calc . .
C4A C 0.3728(2) 0.3669(3) -0.03434(17) 0.0599(12) Uani 1 d . .
H4A H 0.3825 0.3894 -0.0006 0.072 Uiso 1 calc . .
C5A C 0.40393(18) 0.3053(3) -0.05042(17) 0.0536(10) Uani 1 d . .
H5A H 0.4363 0.2862 -0.0283 0.064 Uiso 1 calc . .
C6A C 0.38791(18) 0.2713(3) -0.09885(18) 0.0540(10) Uani 1 d . .
H6A H 0.4098 0.2291 -0.1097 0.065 Uiso 1 calc . .
C7A C 0.3238(2) 0.2592(3) -0.18423(17) 0.0637(13) Uani 1 d . .
H7A1 H 0.2836 0.2704 -0.1963 0.096 Uiso 1 calc . .
H7A2 H 0.3294 0.2024 -0.1809 0.096 Uiso 1 calc . .
H7A3 H 0.3475 0.2799 -0.2096 0.096 Uiso 1 calc . .
C1B C 0.6311(2) 0.1731(3) 0.01629(19) 0.0590(11) Uani 1 d . .
C2B C 0.6109(3) 0.1993(3) -0.0338(2) 0.0842(17) Uani 1 d . .
H2B H 0.6345 0.2306 -0.0527 0.101 Uiso 1 calc . .
C3B C 0.5561(3) 0.1796(4) -0.0562(3) 0.105(3) Uani 1 d . .
H3B H 0.5425 0.1974 -0.0905 0.126 Uiso 1 calc . .
C4B C 0.5211(3) 0.1348(4) -0.0294(3) 0.096(2) Uani 1 d . .
H4B H 0.4835 0.1225 -0.0449 0.115 Uiso 1 calc . .
C5B C 0.5410(2) 0.1079(3) 0.0198(2) 0.0734(15) Uani 1 d . .
H5B H 0.5174 0.0764 0.0387 0.088 Uiso 1 calc . .
C6B C 0.5956(2) 0.1273(3) 0.04147(18) 0.0591(11) Uani 1 d . .
H6B H 0.6092 0.108 0.0754 0.071 Uiso 1 calc . .
C7B C 0.6904(2) 0.1940(4) 0.0417(2) 0.0870(18) Uani 1 d . .
H7B1 H 0.69 0.201 0.0795 0.13 Uiso 1 calc . .
H7B2 H 0.7027 0.2427 0.0265 0.13 Uiso 1 calc . .
H7B3 H 0.7169 0.1516 0.0358 0.13 Uiso 1 calc . .
C1C C 0.3521(4) 0.3006(9) 0.5248(4) 0.041(4) Uiso 0.477(12) d A 1
C2C C 0.3317(4) 0.3511(6) 0.4836(4) 0.044(2) Uiso 0.477(12) d A 1
H2C H 0.3421 0.4049 0.486 0.053 Uiso 0.477(12) calc A 1
C3C C 0.2971(4) 0.3251(7) 0.4398(4) 0.045(2) Uiso 0.477(12) d A 1
H3C H 0.2831 0.3603 0.4126 0.053 Uiso 0.477(12) calc A 1
C4C C 0.2834(3) 0.2468(7) 0.4368(4) 0.043(2) Uiso 0.477(12) d A 1
H4C H 0.2595 0.2271 0.4071 0.051 Uiso 0.477(12) calc A 1
C5C C 0.3044(4) 0.1968(6) 0.4766(4) 0.046(2) Uiso 0.477(12) d A 1
H5C H 0.296 0.1424 0.4732 0.055 Uiso 0.477(12) calc A 1
C6C C 0.3369(4) 0.2231(5) 0.5209(4) 0.037(2) Uiso 0.477(12) d A 1
H6C H 0.3488 0.1879 0.5488 0.044 Uiso 0.477(12) calc A 1
C7C C 0.3872(5) 0.2910(8) 0.5815(4) 0.060(3) Uiso 0.477(12) d A 1
H7C1 H 0.4034 0.3417 0.5935 0.09 Uiso 0.239(6) calc A 1
H7C2 H 0.3618 0.272 0.606 0.09 Uiso 0.239(6) calc A 1
H7C3 H 0.4182 0.2531 0.5799 0.09 Uiso 0.239(6) calc A 1
H7C4 H 0.3855 0.2362 0.5927 0.09 Uiso 0.239(6) calc A 1
H7C5 H 0.4271 0.3059 0.5803 0.09 Uiso 0.239(6) calc A 1
H7C6 H 0.3707 0.3248 0.6064 0.09 Uiso 0.239(6) calc A 1
C1D C 0.3513(3) 0.2890(4) 0.5274(2) 0.041(5) Uiso 0.523(12) d A 2
C2D C 0.3415(3) 0.3584(3) 0.4994(3) 0.038(2) Uiso 0.523(12) d A 2
H2D H 0.3578 0.406 0.5134 0.046 Uiso 0.523(12) calc A 2
C3D C 0.3078(3) 0.3581(4) 0.4509(2) 0.045(2) Uiso 0.523(12) d A 2
H3D H 0.3011 0.4055 0.4318 0.054 Uiso 0.523(12) calc A 2
C4D C 0.2840(2) 0.2884(5) 0.43045(18) 0.043(2) Uiso 0.523(12) d A 2
H4D H 0.2609 0.2882 0.3973 0.051 Uiso 0.523(12) calc A 2
C5D C 0.2938(2) 0.2189(4) 0.4585(3) 0.043(2) Uiso 0.523(12) d A 2
H5D H 0.2775 0.1713 0.4445 0.052 Uiso 0.523(12) calc A 2
C6D C 0.3275(3) 0.2192(3) 0.5069(3) 0.046(3) Uiso 0.523(12) d A 2
H6D H 0.3342 0.1718 0.5261 0.055 Uiso 0.523(12) calc A 2
C7D C 0.3884(5) 0.3247(8) 0.5740(4) 0.070(3) Uiso 0.523(12) d A 2
H7D1 H 0.4005 0.2836 0.5997 0.104 Uiso 0.261(6) calc A 2
H7D2 H 0.4221 0.349 0.5622 0.104 Uiso 0.261(6) calc A 2
H7D3 H 0.3665 0.3646 0.5902 0.104 Uiso 0.261(6) calc A 2
H7D4 H 0.3922 0.3812 0.5684 0.104 Uiso 0.261(6) calc A 2
H7D5 H 0.3706 0.3159 0.6058 0.104 Uiso 0.261(6) calc A 2
H7D6 H 0.4262 0.3002 0.5779 0.104 Uiso 0.261(6) calc A 2
C1E C 0.1646(3) 0.5611(3) 0.4816(2) 0.0760(12) Uani 1 d . .
C2E C 0.1694(3) 0.6316(4) 0.5063(3) 0.0945(15) Uani 1 d . .
H2E H 0.1424 0.6718 0.496 0.113 Uiso 1 calc . .
C3E C 0.2140(3) 0.6455(4) 0.5470(3) 0.1032(17) Uani 1 d . .
H3E H 0.2166 0.695 0.564 0.124 Uiso 1 calc . .
C4E C 0.2550(3) 0.5874(4) 0.5629(3) 0.0962(16) Uani 1 d . .
H4E H 0.2856 0.5972 0.5899 0.115 Uiso 1 calc . .
C5E C 0.2493(3) 0.5170(4) 0.5384(2) 0.0869(14) Uani 1 d . .
H5E H 0.2761 0.4766 0.5486 0.104 Uiso 1 calc . .
C6E C 0.2048(2) 0.5031(3) 0.4986(2) 0.0735(12) Uani 1 d . .
H6E H 0.2016 0.4529 0.4825 0.088 Uiso 1 calc . .
C7E C 0.1160(3) 0.5441(4) 0.4388(3) 0.0938(17) Uani 1 d . .
H7E1 H 0.0811 0.5696 0.4472 0.141 Uiso 1 calc . .
H7E2 H 0.1098 0.4874 0.436 0.141 Uiso 1 calc . .
H7E3 H 0.1255 0.5644 0.4054 0.141 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

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

 One of the toluene solvate molecules is disordered and was modelled over two
 positions with carbons atoms isotropic; the C6-ring of the lower occupancy 
 orientation was constrained in a regular hexagon using the AFIX66 command. 
 The carbon atoms of separate toluene were modelled using SIMU and DELU 
 restraints to obtain more satisfactory displacement ellipsoids.

;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 N3 1.986(2) . ?
In1 N2 2.077(2) . ?
In1 N1 2.090(2) . ?
In1 K1 3.9158(7) . ?
In2 N6 1.999(2) . ?
In2 N5 2.082(2) . ?
In2 N4 2.097(2) . ?
In2 K2 3.9461(7) . ?
K1 N3 2.661(3) . ?
K1 C70 3.012(3) . ?
K1 C69 3.050(3) . ?
K1 C71 3.110(3) . ?
K1 C68 3.165(3) . ?
K1 C2 3.173(3) . ?
K1 C1 3.193(3) . ?
K1 C3 3.206(3) . ?
K1 C6 3.213(3) . ?
K1 C5 3.255(3) . ?
K1 C66 3.279(3) . ?
K1 C4 3.279(3) . ?
K2 N6 2.646(3) . ?
K2 C33 3.054(3) . ?
K2 C32 3.068(3) . ?
K2 C34 3.143(3) . ?
K2 C31 3.148(3) . ?
K2 C40 3.175(3) . ?
K2 C41 3.180(3) . ?
K2 C42 3.201(3) . ?
K2 C39 3.208(3) . ?
K2 C38 3.239(3) . ?
K2 C30 3.244(3) . ?
K2 C29 3.248(3) . ?
Si1 O1 1.642(2) . ?
Si1 N1 1.730(3) . ?
Si1 C14 1.855(3) . ?
Si1 C13 1.863(3) . ?
Si2 O1 1.639(2) . ?
Si2 N2 1.712(3) . ?
Si2 C16 1.859(3) . ?
Si2 C15 1.860(3) . ?
Si3 O2 1.643(2) . ?
Si3 N4 1.726(3) . ?
Si3 C51 1.852(4) . ?
Si3 C50 1.864(5) . ?
Si4 O2 1.640(2) . ?
Si4 N5 1.715(3) . ?
Si4 C52 1.856(3) . ?
Si4 C53 1.867(4) . ?
N1 C1 1.428(4) . ?
N2 C17 1.426(4) . ?
N3 C29 1.381(4) . ?
N4 C38 1.423(4) . ?
N5 C54 1.426(4) . ?
N6 C66 1.374(4) . ?
C1 C2 1.418(4) . ?
C1 C6 1.421(4) . ?
C2 C3 1.398(4) . ?
C2 C7 1.516(4) . ?
C3 C4 1.381(5) . ?
C3 H3 0.95 . ?
C4 C5 1.383(5) . ?
C4 H4 0.95 . ?
C5 C6 1.395(4) . ?
C5 H5 0.95 . ?
C6 C10 1.519(4) . ?
C7 C9 1.524(4) . ?
C7 C8 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 C12 1.528(4) . ?
C10 C11 1.533(5) . ?
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 C22 1.416(4) . ?
C17 C18 1.418(5) . ?
C18 C19 1.382(5) . ?
C18 C23 1.515(4) . ?
C19 C20 1.387(5) . ?
C19 H19 0.95 . ?
C20 C21 1.382(5) . ?
C20 H20 0.95 . ?
C21 C22 1.387(5) . ?
C21 H21 0.95 . ?
C22 C26 1.525(5) . ?
C23 C25 1.527(5) . ?
C23 C24 1.528(4) . ?
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 1.523(5) . ?
C26 C28 1.537(5) . ?
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 1.429(4) . ?
C29 C34 1.430(4) . ?
C30 C31 1.382(5) . ?
C30 C35 1.509(5) . ?
C31 C32 1.398(5) . ?
C31 H31 0.95 . ?
C32 C33 1.392(5) . ?
C32 C36 1.512(5) . ?
C33 C34 1.400(4) . ?
C33 H33 0.95 . ?
C34 C37 1.497(4) . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 C39 1.415(5) . ?
C38 C43 1.418(5) . ?
C39 C40 1.398(4) . ?
C39 C44 1.522(5) . ?
C40 C41 1.385(5) . ?
C40 H40 0.95 . ?
C41 C42 1.380(5) . ?
C41 H41 0.95 . ?
C42 C43 1.393(5) . ?
C42 H42 0.95 . ?
C43 C47 1.524(5) . ?
C44 C46 1.528(5) . ?
C44 C45 1.530(5) . ?
C44 H44 1 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C47 C48 1.533(5) . ?
C47 C49 1.535(6) . ?
C47 H47 1 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C54 C55 1.406(4) . ?
C54 C59 1.415(4) . ?
C55 C56 1.392(5) . ?
C55 C60 1.524(4) . ?
C56 C57 1.381(5) . ?
C56 H56 0.95 . ?
C57 C58 1.382(5) . ?
C57 H57 0.95 . ?
C58 C59 1.384(5) . ?
C58 H58 0.95 . ?
C59 C63 1.516(4) . ?
C60 C62 1.522(5) . ?
C60 C61 1.530(5) . ?
C60 H60 1 . ?
C61 H61A 0.98 . ?
C61 H61B 0.98 . ?
C61 H61C 0.98 . ?
C62 H62A 0.98 . ?
C62 H62B 0.98 . ?
C62 H62C 0.98 . ?
C63 C65 1.525(5) . ?
C63 C64 1.532(4) . ?
C63 H63 1 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
C66 C71 1.413(5) . ?
C66 C67 1.438(4) . ?
C67 C68 1.394(4) . ?
C67 C72 1.505(5) . ?
C68 C69 1.393(5) . ?
C68 H68 0.95 . ?
C69 C70 1.391(5) . ?
C69 C73 1.509(4) . ?
C70 C71 1.404(4) . ?
C70 H70 0.95 . ?
C71 C74 1.507(4) . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
C73 H73A 0.98 . ?
C73 H73B 0.98 . ?
C73 H73C 0.98 . ?
C74 H74A 0.98 . ?
C74 H74B 0.98 . ?
C74 H74C 0.98 . ?
C1A C2A 1.355(6) . ?
C1A C6A 1.383(5) . ?
C1A C7A 1.504(5) . ?
C2A C3A 1.385(6) . ?
C2A H2A 0.95 . ?
C3A C4A 1.366(6) . ?
C3A H3A 0.95 . ?
C4A C5A 1.376(6) . ?
C4A H4A 0.95 . ?
C5A C6A 1.383(6) . ?
C5A H5A 0.95 . ?
C6A H6A 0.95 . ?
C7A H7A1 0.98 . ?
C7A H7A2 0.98 . ?
C7A H7A3 0.98 . ?
C1B C6B 1.370(7) . ?
C1B C2B 1.390(7) . ?
C1B C7B 1.509(7) . ?
C2B C3B 1.388(9) . ?
C2B H2B 0.95 . ?
C3B C4B 1.374(10) . ?
C3B H3B 0.95 . ?
C4B C5B 1.372(8) . ?
C4B H4B 0.95 . ?
C5B C6B 1.377(7) . ?
C5B H5B 0.95 . ?
C6B H6B 0.95 . ?
C7B H7B1 0.98 . ?
C7B H7B2 0.98 . ?
C7B H7B3 0.98 . ?
C1C C6C 1.371(15) . ?
C1C C2C 1.401(15) . ?
C1C C7C 1.591(14) . ?
C2C C3C 1.376(14) . ?
C2C H2C 0.95 . ?
C3C C4C 1.375(13) . ?
C3C H3C 0.95 . ?
C4C C5C 1.376(12) . ?
C4C H4C 0.95 . ?
C5C C6C 1.364(12) . ?
C5C H5C 0.95 . ?
C6C H6C 0.95 . ?
C7C H7C1 0.98 . ?
C7C H7C2 0.98 . ?
C7C H7C3 0.98 . ?
C7C H7C4 0.98 . ?
C7C H7C5 0.98 . ?
C7C H7C6 0.98 . ?
C1D C2D 1.39 . ?
C1D C6D 1.39 . ?
C1D C7D 1.518(12) . ?
C2D C3D 1.39 . ?
C2D H2D 0.95 . ?
C3D C4D 1.39 . ?
C3D H3D 0.95 . ?
C4D C5D 1.39 . ?
C4D H4D 0.95 . ?
C5D C6D 1.39 . ?
C5D H5D 0.95 . ?
C6D H6D 0.95 . ?
C7D H7D1 0.98 . ?
C7D H7D2 0.98 . ?
C7D H7D3 0.98 . ?
C7D H7D4 0.98 . ?
C7D H7D5 0.98 . ?
C7D H7D6 0.98 . ?
C1E C2E 1.358(8) . ?
C1E C6E 1.402(8) . ?
C1E C7E 1.513(8) . ?
C2E C3E 1.407(10) . ?
C2E H2E 0.95 . ?
C3E C4E 1.409(10) . ?
C3E H3E 0.95 . ?
C4E C5E 1.354(8) . ?
C4E H4E 0.95 . ?
C5E C6E 1.389(8) . ?
C5E H5E 0.95 . ?
C6E H6E 0.95 . ?
C7E H7E1 0.98 . ?
C7E H7E2 0.98 . ?
C7E H7E3 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 In1 N2 138.01(10) . . ?
N3 In1 N1 115.80(10) . . ?
N2 In1 N1 104.85(10) . . ?
N3 In1 K1 38.35(8) . . ?
N2 In1 K1 168.61(7) . . ?
N1 In1 K1 77.46(7) . . ?
N6 In2 N5 140.66(10) . . ?
N6 In2 N4 115.29(10) . . ?
N5 In2 N4 102.70(9) . . ?
N6 In2 K2 37.21(8) . . ?
N5 In2 K2 171.09(7) . . ?
N4 In2 K2 78.11(7) . . ?
N3 K1 C70 158.46(8) . . ?
N3 K1 C69 150.91(9) . . ?
C70 K1 C69 26.51(9) . . ?
N3 K1 C71 132.91(8) . . ?
C70 K1 C71 26.46(8) . . ?
C69 K1 C71 46.93(8) . . ?
N3 K1 C68 125.47(9) . . ?
C70 K1 C68 44.94(9) . . ?
C69 K1 C68 25.81(9) . . ?
C71 K1 C68 52.39(8) . . ?
N3 K1 C2 87.98(8) . . ?
C70 K1 C2 104.19(9) . . ?
C69 K1 C2 120.80(9) . . ?
C71 K1 C2 107.57(8) . . ?
C68 K1 C2 146.53(9) . . ?
N3 K1 C1 76.75(8) . . ?
C70 K1 C1 121.25(9) . . ?
C69 K1 C1 127.16(8) . . ?
C71 K1 C1 131.80(8) . . ?
C68 K1 C1 148.63(8) . . ?
C2 K1 C1 25.74(7) . . ?
N3 K1 C3 113.12(8) . . ?
C70 K1 C3 79.35(9) . . ?
C69 K1 C3 95.88(9) . . ?
C71 K1 C3 87.40(8) . . ?
C68 K1 C3 121.38(9) . . ?
C2 K1 C3 25.31(8) . . ?
C1 K1 C3 44.66(8) . . ?
N3 K1 C6 90.97(8) . . ?
C70 K1 C6 110.24(8) . . ?
C69 K1 C6 106.14(8) . . ?
C71 K1 C6 131.59(9) . . ?
C68 K1 C6 123.69(8) . . ?
C2 K1 C6 45.03(7) . . ?
C1 K1 C6 25.64(7) . . ?
C3 K1 C6 51.55(8) . . ?
N3 K1 C5 115.87(8) . . ?
C70 K1 C5 85.38(9) . . ?
C69 K1 C5 83.32(9) . . ?
C71 K1 C5 108.04(9) . . ?
C68 K1 C5 104.89(9) . . ?
C2 K1 C5 51.41(8) . . ?
C1 K1 C5 44.26(8) . . ?
C3 K1 C5 43.33(8) . . ?
C6 K1 C5 24.90(8) . . ?
N3 K1 C66 112.99(8) . . ?
C70 K1 C66 45.62(8) . . ?
C69 K1 C66 54.07(8) . . ?
C71 K1 C66 25.37(8) . . ?
C68 K1 C66 44.79(8) . . ?
C2 K1 C66 128.37(8) . . ?
C1 K1 C66 154.11(8) . . ?
C3 K1 C66 111.74(8) . . ?
C6 K1 C66 155.76(8) . . ?
C5 K1 C66 130.99(8) . . ?
N3 K1 C4 128.17(8) . . ?
C70 K1 C4 70.21(9) . . ?
C69 K1 C4 78.37(9) . . ?
C71 K1 C4 87.95(8) . . ?
C68 K1 C4 103.87(9) . . ?
C2 K1 C4 44.10(8) . . ?
C1 K1 C4 51.54(8) . . ?
C3 K1 C4 24.55(8) . . ?
C6 K1 C4 43.85(8) . . ?
C5 K1 C4 24.43(8) . . ?
C66 K1 C4 113.03(8) . . ?
N6 K2 C33 160.76(9) . . ?
N6 K2 C32 153.32(9) . . ?
C33 K2 C32 26.29(9) . . ?
N6 K2 C34 135.28(9) . . ?
C33 K2 C34 26.06(8) . . ?
C32 K2 C34 46.48(9) . . ?
N6 K2 C31 127.86(9) . . ?
C33 K2 C31 45.02(9) . . ?
C32 K2 C31 25.95(9) . . ?
C34 K2 C31 52.47(9) . . ?
N6 K2 C40 114.14(8) . . ?
C33 K2 C40 75.59(9) . . ?
C32 K2 C40 92.40(9) . . ?
C34 K2 C40 83.48(8) . . ?
C31 K2 C40 117.96(9) . . ?
N6 K2 C41 127.78(8) . . ?
C33 K2 C41 68.09(9) . . ?
C32 K2 C41 75.91(9) . . ?
C34 K2 C41 85.89(9) . . ?
C31 K2 C41 101.51(9) . . ?
C40 K2 C41 25.17(9) . . ?
N6 K2 C42 112.71(9) . . ?
C33 K2 C42 85.96(9) . . ?
C32 K2 C42 84.08(9) . . ?
C34 K2 C42 108.03(9) . . ?
C31 K2 C42 105.64(9) . . ?
C40 K2 C42 43.92(10) . . ?
C41 K2 C42 24.98(10) . . ?
N6 K2 C39 88.87(8) . . ?
C33 K2 C39 100.05(9) . . ?
C32 K2 C39 117.58(9) . . ?
C34 K2 C39 102.74(8) . . ?
C31 K2 C39 143.25(9) . . ?
C40 K2 C39 25.29(8) . . ?
C41 K2 C39 44.68(9) . . ?
C42 K2 C39 51.60(9) . . ?
N6 K2 C38 75.77(8) . . ?
C33 K2 C38 118.52(8) . . ?
C32 K2 C38 126.83(9) . . ?
C34 K2 C38 127.17(8) . . ?
C31 K2 C38 149.99(9) . . ?
C40 K2 C38 44.47(8) . . ?
C41 K2 C38 52.04(8) . . ?
C42 K2 C38 44.36(9) . . ?
C39 K2 C38 25.35(8) . . ?
N6 K2 C30 113.28(8) . . ?
C33 K2 C30 52.06(9) . . ?
C32 K2 C30 45.33(9) . . ?
C34 K2 C30 44.63(8) . . ?
C31 K2 C30 24.91(8) . . ?
C40 K2 C30 126.38(9) . . ?
C41 K2 C30 118.93(9) . . ?
C42 K2 C30 129.15(9) . . ?
C39 K2 C30 147.35(9) . . ?
C38 K2 C30 170.58(8) . . ?
N6 K2 C29 115.34(8) . . ?
C33 K2 C29 45.73(8) . . ?
C32 K2 C29 54.11(8) . . ?
C34 K2 C29 25.80(8) . . ?
C31 K2 C29 45.02(8) . . ?
C40 K2 C29 108.29(8) . . ?
C41 K2 C29 111.33(9) . . ?
C42 K2 C29 131.65(9) . . ?
C39 K2 C29 123.88(8) . . ?
C38 K2 C29 149.21(9) . . ?
C30 K2 C29 25.43(8) . . ?
O1 Si1 N1 107.85(12) . . ?
O1 Si1 C14 109.78(15) . . ?
N1 Si1 C14 111.08(14) . . ?
O1 Si1 C13 106.07(15) . . ?
N1 Si1 C13 114.36(14) . . ?
C14 Si1 C13 107.54(17) . . ?
O1 Si2 N2 108.82(12) . . ?
O1 Si2 C16 109.11(15) . . ?
N2 Si2 C16 112.24(15) . . ?
O1 Si2 C15 105.21(15) . . ?
N2 Si2 C15 111.16(16) . . ?
C16 Si2 C15 110.04(17) . . ?
O2 Si3 N4 107.59(13) . . ?
O2 Si3 C51 109.40(19) . . ?
N4 Si3 C51 110.18(18) . . ?
O2 Si3 C50 106.76(17) . . ?
N4 Si3 C50 113.87(17) . . ?
C51 Si3 C50 108.9(2) . . ?
O2 Si4 N5 107.83(12) . . ?
O2 Si4 C52 109.47(13) . . ?
N5 Si4 C52 110.31(14) . . ?
O2 Si4 C53 105.82(16) . . ?
N5 Si4 C53 113.16(14) . . ?
C52 Si4 C53 110.07(17) . . ?
Si2 O1 Si1 138.67(15) . . ?
Si4 O2 Si3 139.56(14) . . ?
C1 N1 Si1 118.70(19) . . ?
C1 N1 In1 117.75(18) . . ?
Si1 N1 In1 123.33(13) . . ?
C17 N2 Si2 127.3(2) . . ?
C17 N2 In1 115.91(18) . . ?
Si2 N2 In1 115.67(13) . . ?
C29 N3 In1 123.9(2) . . ?
C29 N3 K1 122.01(19) . . ?
In1 N3 K1 114.06(11) . . ?
C38 N4 Si3 122.1(2) . . ?
C38 N4 In2 117.28(18) . . ?
Si3 N4 In2 120.43(14) . . ?
C54 N5 Si4 124.79(19) . . ?
C54 N5 In2 117.76(18) . . ?
Si4 N5 In2 117.18(13) . . ?
C66 N6 In2 123.8(2) . . ?
C66 N6 K2 119.61(18) . . ?
In2 N6 K2 115.60(11) . . ?
C2 C1 C6 118.9(3) . . ?
C2 C1 N1 121.3(3) . . ?
C6 C1 N1 119.8(3) . . ?
C2 C1 K1 76.33(17) . . ?
C6 C1 K1 77.94(17) . . ?
N1 C1 K1 115.41(17) . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 C7 118.8(3) . . ?
C1 C2 C7 121.8(3) . . ?
C3 C2 K1 78.67(18) . . ?
C1 C2 K1 77.93(16) . . ?
C7 C2 K1 111.25(18) . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 K1 80.68(19) . . ?
C2 C3 K1 76.01(18) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
K1 C3 H3 114.4 . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 K1 74.76(18) . . ?
C5 C4 K1 76.81(19) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
K1 C4 H4 119.1 . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 K1 78.75(19) . . ?
C6 C5 K1 75.85(18) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
K1 C5 H5 116.8 . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 C10 119.6(3) . . ?
C1 C6 C10 121.0(3) . . ?
C5 C6 K1 79.25(18) . . ?
C1 C6 K1 76.42(16) . . ?
C10 C6 K1 111.58(19) . . ?
C2 C7 C9 113.4(3) . . ?
C2 C7 C8 109.8(3) . . ?
C9 C7 C8 109.7(3) . . ?
C2 C7 H7 107.9 . . ?
C9 C7 H7 107.9 . . ?
C8 C7 H7 107.9 . . ?
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 C12 113.8(3) . . ?
C6 C10 C11 109.7(3) . . ?
C12 C10 C11 110.0(3) . . ?
C6 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C11 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 . . ?
C22 C17 C18 119.7(3) . . ?
C22 C17 N2 120.4(3) . . ?
C18 C17 N2 119.8(3) . . ?
C19 C18 C17 118.8(3) . . ?
C19 C18 C23 120.2(3) . . ?
C17 C18 C23 121.0(3) . . ?
C18 C19 C20 122.0(3) . . ?
C18 C19 H19 119 . . ?
C20 C19 H19 119 . . ?
C21 C20 C19 118.9(3) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C22 121.8(3) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C17 118.8(3) . . ?
C21 C22 C26 119.3(3) . . ?
C17 C22 C26 121.7(3) . . ?
C18 C23 C25 113.9(3) . . ?
C18 C23 C24 110.7(3) . . ?
C25 C23 C24 109.9(3) . . ?
C18 C23 H23 107.3 . . ?
C25 C23 H23 107.3 . . ?
C24 C23 H23 107.3 . . ?
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 . . ?
C27 C26 C22 110.3(3) . . ?
C27 C26 C28 110.6(3) . . ?
C22 C26 C28 112.7(3) . . ?
C27 C26 H26 107.7 . . ?
C22 C26 H26 107.7 . . ?
C28 C26 H26 107.7 . . ?
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 . . ?
N3 C29 C30 118.5(3) . . ?
N3 C29 C34 125.2(3) . . ?
C30 C29 C34 116.2(3) . . ?
N3 C29 K2 115.90(18) . . ?
C30 C29 K2 77.11(17) . . ?
C34 C29 K2 72.98(16) . . ?
C31 C30 C29 121.4(3) . . ?
C31 C30 C35 119.2(3) . . ?
C29 C30 C35 119.5(3) . . ?
C31 C30 K2 73.68(18) . . ?
C29 C30 K2 77.47(16) . . ?
C35 C30 K2 122.3(2) . . ?
C30 C31 C32 122.5(3) . . ?
C30 C31 K2 81.41(18) . . ?
C32 C31 K2 73.81(18) . . ?
C30 C31 H31 118.7 . . ?
C32 C31 H31 118.7 . . ?
K2 C31 H31 116.5 . . ?
C33 C32 C31 116.7(3) . . ?
C33 C32 C36 122.5(3) . . ?
C31 C32 C36 120.8(3) . . ?
C33 C32 K2 76.29(18) . . ?
C31 C32 K2 80.24(19) . . ?
C36 C32 K2 112.2(2) . . ?
C32 C33 C34 122.8(3) . . ?
C32 C33 K2 77.41(19) . . ?
C34 C33 K2 80.53(18) . . ?
C32 C33 H33 118.6 . . ?
C34 C33 H33 118.6 . . ?
K2 C33 H33 113.5 . . ?
C33 C34 C29 120.3(3) . . ?
C33 C34 C37 119.1(3) . . ?
C29 C34 C37 120.5(3) . . ?
C33 C34 K2 73.41(18) . . ?
C29 C34 K2 81.22(17) . . ?
C37 C34 K2 116.53(19) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 118.7(3) . . ?
C39 C38 N4 120.9(3) . . ?
C43 C38 N4 120.3(3) . . ?
C39 C38 K2 76.09(17) . . ?
C43 C38 K2 78.04(18) . . ?
N4 C38 K2 116.02(17) . . ?
C40 C39 C38 119.4(3) . . ?
C40 C39 C44 119.1(3) . . ?
C38 C39 C44 121.5(3) . . ?
C40 C39 K2 76.05(17) . . ?
C38 C39 K2 78.56(17) . . ?
C44 C39 K2 114.01(18) . . ?
C41 C40 C39 121.5(3) . . ?
C41 C40 K2 77.61(19) . . ?
C39 C40 K2 78.65(18) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
K2 C40 H40 114.9 . . ?
C42 C41 C40 119.2(3) . . ?
C42 C41 K2 78.3(2) . . ?
C40 C41 K2 77.23(18) . . ?
C42 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
K2 C41 H41 114.7 . . ?
C41 C42 C43 121.4(3) . . ?
C41 C42 K2 76.68(19) . . ?
C43 C42 K2 79.76(19) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
K2 C42 H42 114.7 . . ?
C42 C43 C38 119.7(3) . . ?
C42 C43 C47 119.9(3) . . ?
C38 C43 C47 120.4(3) . . ?
C42 C43 K2 75.34(19) . . ?
C38 C43 K2 76.74(18) . . ?
C47 C43 K2 117.5(2) . . ?
C39 C44 C46 109.9(3) . . ?
C39 C44 C45 112.2(3) . . ?
C46 C44 C45 111.4(4) . . ?
C39 C44 H44 107.7 . . ?
C46 C44 H44 107.7 . . ?
C45 C44 H44 107.7 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 C48 111.4(3) . . ?
C43 C47 C49 110.5(3) . . ?
C48 C47 C49 110.2(4) . . ?
C43 C47 H47 108.2 . . ?
C48 C47 H47 108.2 . . ?
C49 C47 H47 108.2 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si3 C50 H50A 109.5 . . ?
Si3 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si3 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si3 C51 H51A 109.5 . . ?
Si3 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si3 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si4 C52 H52A 109.5 . . ?
Si4 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si4 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si4 C53 H53A 109.5 . . ?
Si4 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si4 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C59 119.1(3) . . ?
C55 C54 N5 120.2(3) . . ?
C59 C54 N5 120.7(3) . . ?
C56 C55 C54 119.6(3) . . ?
C56 C55 C60 118.9(3) . . ?
C54 C55 C60 121.6(3) . . ?
C57 C56 C55 121.4(3) . . ?
C57 C56 H56 119.3 . . ?
C55 C56 H56 119.3 . . ?
C56 C57 C58 118.8(3) . . ?
C56 C57 H57 120.6 . . ?
C58 C57 H57 120.6 . . ?
C57 C58 C59 122.1(3) . . ?
C57 C58 H58 119 . . ?
C59 C58 H58 119 . . ?
C58 C59 C54 119.0(3) . . ?
C58 C59 C63 119.1(3) . . ?
C54 C59 C63 121.8(3) . . ?
C62 C60 C55 112.9(3) . . ?
C62 C60 C61 109.8(3) . . ?
C55 C60 C61 110.6(3) . . ?
C62 C60 H60 107.8 . . ?
C55 C60 H60 107.8 . . ?
C61 C60 H60 107.8 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C59 C63 C65 110.0(3) . . ?
C59 C63 C64 113.3(3) . . ?
C65 C63 C64 110.7(3) . . ?
C59 C63 H63 107.5 . . ?
C65 C63 H63 107.5 . . ?
C64 C63 H63 107.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N6 C66 C71 125.6(3) . . ?
N6 C66 C67 117.9(3) . . ?
C71 C66 C67 116.3(3) . . ?
N6 C66 K1 117.82(19) . . ?
C71 C66 K1 70.61(17) . . ?
C67 C66 K1 78.04(17) . . ?
N6 C66 K2 40.63(14) . . ?
C71 C66 K2 135.1(2) . . ?
C67 C66 K2 91.86(19) . . ?
K1 C66 K2 83.24(7) . . ?
C68 C67 C66 120.4(3) . . ?
C68 C67 C72 119.6(3) . . ?
C66 C67 C72 119.9(3) . . ?
C68 C67 K1 72.34(19) . . ?
C66 C67 K1 76.70(18) . . ?
C72 C67 K1 125.0(2) . . ?
C69 C68 C67 123.1(3) . . ?
C69 C68 K1 72.48(19) . . ?
C67 C68 K1 82.84(19) . . ?
C69 C68 H68 118.4 . . ?
C67 C68 H68 118.4 . . ?
K1 C68 H68 116.6 . . ?
C70 C69 C68 116.4(3) . . ?
C70 C69 C73 121.8(3) . . ?
C68 C69 C73 121.8(3) . . ?
C70 C69 K1 75.22(18) . . ?
C68 C69 K1 81.71(19) . . ?
C73 C69 K1 112.3(2) . . ?
C69 C70 C71 122.7(3) . . ?
C69 C70 K1 78.27(18) . . ?
C71 C70 K1 80.64(18) . . ?
C69 C70 H70 118.6 . . ?
C71 C70 H70 118.6 . . ?
K1 C70 H70 112.4 . . ?
C70 C71 C66 121.0(3) . . ?
C70 C71 C74 118.0(3) . . ?
C66 C71 C74 121.0(3) . . ?
C70 C71 K1 72.90(17) . . ?
C66 C71 K1 84.02(17) . . ?
C74 C71 K1 114.0(2) . . ?
C67 C72 H72A 109.5 . . ?
C67 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C67 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C69 C73 H73A 109.5 . . ?
C69 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C69 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C2A C1A C6A 117.5(4) . . ?
C2A C1A C7A 121.7(4) . . ?
C6A C1A C7A 120.7(4) . . ?
C1A C2A C3A 121.7(4) . . ?
C1A C2A H2A 119.2 . . ?
C3A C2A H2A 119.2 . . ?
C4A C3A C2A 120.5(4) . . ?
C4A C3A H3A 119.8 . . ?
C2A C3A H3A 119.8 . . ?
C3A C4A C5A 118.9(4) . . ?
C3A C4A H4A 120.6 . . ?
C5A C4A H4A 120.6 . . ?
C4A C5A C6A 119.8(4) . . ?
C4A C5A H5A 120.1 . . ?
C6A C5A H5A 120.1 . . ?
C5A C6A C1A 121.6(4) . . ?
C5A C6A H6A 119.2 . . ?
C1A C6A H6A 119.2 . . ?
C1A C7A H7A1 109.5 . . ?
C1A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C1A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C6B C1B C2B 117.7(5) . . ?
C6B C1B C7B 121.3(5) . . ?
C2B C1B C7B 121.0(6) . . ?
C3B C2B C1B 119.8(6) . . ?
C3B C2B H2B 120.1 . . ?
C1B C2B H2B 120.1 . . ?
C4B C3B C2B 121.0(6) . . ?
C4B C3B H3B 119.5 . . ?
C2B C3B H3B 119.5 . . ?
C5B C4B C3B 119.6(6) . . ?
C5B C4B H4B 120.2 . . ?
C3B C4B H4B 120.2 . . ?
C4B C5B C6B 118.9(6) . . ?
C4B C5B H5B 120.6 . . ?
C6B C5B H5B 120.6 . . ?
C1B C6B C5B 123.0(5) . . ?
C1B C6B H6B 118.5 . . ?
C5B C6B H6B 118.5 . . ?
C1B C7B H7B1 109.5 . . ?
C1B C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C1B C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C6C C1C C2C 118.4(9) . . ?
C6C C1C C7C 93.9(11) . . ?
C2C C1C C7C 147.7(13) . . ?
C3C C2C C1C 122.1(9) . . ?
C3C C2C H2C 118.9 . . ?
C1C C2C H2C 118.9 . . ?
C4C C3C C2C 118.1(8) . . ?
C4C C3C H3C 121 . . ?
C2C C3C H3C 121 . . ?
C3C C4C C5C 119.9(8) . . ?
C3C C4C H4C 120 . . ?
C5C C4C H4C 120 . . ?
C6C C5C C4C 122.0(8) . . ?
C6C C5C H5C 119 . . ?
C4C C5C H5C 119 . . ?
C5C C6C C1C 119.4(9) . . ?
C5C C6C H6C 120.3 . . ?
C1C C6C H6C 120.3 . . ?
C1C C7C H7C1 109.5 . . ?
C1C C7C H7C2 109.5 . . ?
H7C1 C7C H7C2 109.5 . . ?
C1C C7C H7C3 109.5 . . ?
H7C1 C7C H7C3 109.5 . . ?
H7C2 C7C H7C3 109.5 . . ?
C1C C7C H7C4 109.5 . . ?
H7C1 C7C H7C4 141.1 . . ?
H7C2 C7C H7C4 56.3 . . ?
H7C3 C7C H7C4 56.3 . . ?
C1C C7C H7C5 109.5 . . ?
H7C1 C7C H7C5 56.3 . . ?
H7C2 C7C H7C5 141.1 . . ?
H7C3 C7C H7C5 56.3 . . ?
H7C4 C7C H7C5 109.5 . . ?
C1C C7C H7C6 109.5 . . ?
H7C1 C7C H7C6 56.3 . . ?
H7C2 C7C H7C6 56.3 . . ?
H7C3 C7C H7C6 141.1 . . ?
H7C4 C7C H7C6 109.5 . . ?
H7C5 C7C H7C6 109.5 . . ?
C2D C1D C6D 120 . . ?
C2D C1D C7D 96.2(8) . . ?
C6D C1D C7D 143.8(8) . . ?
C1D C2D C3D 120 . . ?
C1D C2D H2D 120 . . ?
C3D C2D H2D 120 . . ?
C2D C3D C4D 120 . . ?
C2D C3D H3D 120 . . ?
C4D C3D H3D 120 . . ?
C5D C4D C3D 120 . . ?
C5D C4D H4D 120 . . ?
C3D C4D H4D 120 . . ?
C6D C5D C4D 120 . . ?
C6D C5D H5D 120 . . ?
C4D C5D H5D 120 . . ?
C5D C6D C1D 120 . . ?
C5D C6D H6D 120 . . ?
C1D C6D H6D 120 . . ?
C1D C7D H7D1 109.5 . . ?
C1D C7D H7D2 109.5 . . ?
H7D1 C7D H7D2 109.5 . . ?
C1D C7D H7D3 109.5 . . ?
H7D1 C7D H7D3 109.5 . . ?
H7D2 C7D H7D3 109.5 . . ?
C1D C7D H7D4 109.5 . . ?
H7D1 C7D H7D4 141.1 . . ?
H7D2 C7D H7D4 56.3 . . ?
H7D3 C7D H7D4 56.3 . . ?
C1D C7D H7D5 109.5 . . ?
H7D1 C7D H7D5 56.3 . . ?
H7D2 C7D H7D5 141.1 . . ?
H7D3 C7D H7D5 56.3 . . ?
H7D4 C7D H7D5 109.5 . . ?
C1D C7D H7D6 109.5 . . ?
H7D1 C7D H7D6 56.3 . . ?
H7D2 C7D H7D6 56.3 . . ?
H7D3 C7D H7D6 141.1 . . ?
H7D4 C7D H7D6 109.5 . . ?
H7D5 C7D H7D6 109.5 . . ?
C2E C1E C6E 117.8(7) . . ?
C2E C1E C7E 121.3(7) . . ?
C6E C1E C7E 120.8(6) . . ?
C1E C2E C3E 120.4(7) . . ?
C1E C2E H2E 119.8 . . ?
C3E C2E H2E 119.8 . . ?
C2E C3E C4E 121.2(6) . . ?
C2E C3E H3E 119.4 . . ?
C4E C3E H3E 119.4 . . ?
C5E C4E C3E 117.7(7) . . ?
C5E C4E H4E 121.2 . . ?
C3E C4E H4E 121.2 . . ?
C4E C5E C6E 121.0(7) . . ?
C4E C5E H5E 119.5 . . ?
C6E C5E H5E 119.5 . . ?
C5E C6E C1E 121.8(6) . . ?
C5E C6E H6E 119.1 . . ?
C1E C6E H6E 119.1 . . ?
C1E C7E H7E1 109.5 . . ?
C1E C7E H7E2 109.5 . . ?
H7E1 C7E H7E2 109.5 . . ?
C1E C7E H7E3 109.5 . . ?
H7E1 C7E H7E3 109.5 . . ?
H7E2 C7E H7E3 109.5 . . ?

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 1863656'
_audit_update_record             
;
2018-08-23 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;

_audit_creation_date             2018-05-23T10:09:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C64 H79 In K N3 O Si2, C7 H8'
_chemical_formula_sum            'C71 H87 In K N3 O Si2'
_chemical_formula_weight         1208.53

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.60090(7)
_cell_length_b                   25.60910(15)
_cell_length_c                   19.60255(11)
_cell_angle_alpha                90
_cell_angle_beta                 91.8549(5)
_cell_angle_gamma                90
_cell_volume                     6322.38(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    120.00(10)
_cell_measurement_reflns_used    36483
_cell_measurement_theta_min      4.84
_cell_measurement_theta_max      73.48
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.128
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2552
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
6 -8 5 0.1071
6 0 -9 0.1022
1 6 -12 0.1105
-7 7 -1 0.0704
-8 5 3 0.0692
-5 -2 10 0.0799
-7 9 1 0.0809
-8 1 -3 0.0759
1 -14 -6 0.0961
-5 -10 -7 0.1058
-7 5 -5 0.0823
3 15 -3 0.0665
-8 -3 2 0.0828
8 5 -2 0.0606
4 12 6 0.0872
8 -1 3 0.0519
0 4 12 0.0798
5 -1 10 0.0692
0 -12 9 0.146
1 12 -9 0.0806
-3 12 -7 0.0849
-8 1 4 0.0672
-1 -11 -9 0.1067
8 1 -1 0.0493
4 15 -2 0.0647


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.275
_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_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_T_max  0.879

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      120.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0376273
_diffrn_orient_matrix_ub_12      -0.0460374
_diffrn_orient_matrix_ub_13      -0.0452591
_diffrn_orient_matrix_ub_21      0.0306434
_diffrn_orient_matrix_ub_22      0.0305934
_diffrn_orient_matrix_ub_23      -0.0641329
_diffrn_orient_matrix_ub_31      0.1122058
_diffrn_orient_matrix_ub_32      -0.0237698
_diffrn_orient_matrix_ub_33      0.0051088
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_number            54301
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.4517
_diffrn_reflns_theta_max         68.2456
_diffrn_reflns_theta_full        68.1328
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9997
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_number_total             11569
_reflns_number_gt                11120
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0321P)²+4.6641P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11569
_refine_ls_number_parameters     732
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0655
_refine_ls_wR_factor_gt          0.0647
_refine_ls_goodness_of_fit_ref   1
_refine_ls_restrained_S_all      1
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.58
_refine_diff_density_rms         0.056

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.73341(2) 0.95430(2) 0.76151(2) 0.01066(4) Uani 1 d . .
K K 1.06646(3) 0.89075(2) 0.73537(2) 0.02427(9) Uani 1 d . .
Si1 Si 0.68374(4) 1.05018(2) 0.87824(2) 0.01906(10) Uani 1 d . .
Si2 Si 0.58301(4) 0.94101(2) 0.88942(2) 0.01699(10) Uani 1 d . .
O O 0.60953(11) 1.00266(5) 0.90449(6) 0.0238(3) Uani 1 d . .
N1 N 0.76171(11) 1.02782(6) 0.81378(7) 0.0147(3) Uani 1 d . .
N2 N 0.58540(11) 0.92871(6) 0.80389(7) 0.0148(3) Uani 1 d . .
N3 N 0.85144(11) 0.89491(6) 0.78964(7) 0.0135(3) Uani 1 d . .
H1X H 0.8580(17) 0.8861(9) 0.8307(13) 0.021(6) Uiso 1 d . .
C1 C 0.84163(14) 1.06402(7) 0.79309(8) 0.0150(3) Uani 1 d . .
C2 C 0.94474(14) 1.06380(7) 0.82475(9) 0.0172(3) Uani 1 d . .
C3 C 1.02255(15) 1.09704(8) 0.80054(9) 0.0224(4) Uani 1 d . .
H3 H 1.0918 1.0961 0.8212 0.027 Uiso 1 calc . .
C4 C 1.00184(16) 1.13142(8) 0.74715(10) 0.0250(4) Uani 1 d . .
H4 H 1.0563 1.1534 0.7309 0.03 Uiso 1 calc . .
C5 C 0.90074(16) 1.13323(7) 0.71805(9) 0.0225(4) Uani 1 d . .
H5 H 0.8857 1.1573 0.6822 0.027 Uiso 1 calc . .
C6 C 0.82012(14) 1.10056(7) 0.74007(9) 0.0176(3) Uani 1 d . .
C7 C 0.97686(15) 1.02730(7) 0.88289(9) 0.0211(4) Uani 1 d . .
H7 H 0.9105 1.0133 0.9028 0.025 Uiso 1 calc . .
C8 C 1.04026(16) 0.98109(8) 0.85673(12) 0.0308(4) Uani 1 d . .
H8C H 1.103 0.9939 0.8336 0.046 Uiso 1 calc . .
H8B H 0.9958 0.9608 0.8245 0.046 Uiso 1 calc . .
H8A H 1.0628 0.9589 0.8952 0.046 Uiso 1 calc . .
C9 C 1.04091(18) 1.05545(9) 0.94016(10) 0.0302(5) Uani 1 d . .
H9C H 1.0021 1.0866 0.9543 0.045 Uiso 1 calc . .
H9B H 1.1102 1.0658 0.9234 0.045 Uiso 1 calc . .
H9A H 1.0511 1.0319 0.9792 0.045 Uiso 1 calc . .
C10 C 0.71338(15) 1.10344(7) 0.70190(9) 0.0206(4) Uani 1 d . .
H10 H 0.6615 1.0822 0.7277 0.025 Uiso 1 calc . .
C11 C 0.72111(17) 1.07965(8) 0.63061(10) 0.0281(4) Uani 1 d . .
H11C H 0.7377 1.0424 0.6347 0.042 Uiso 1 calc . .
H11B H 0.7774 1.0973 0.6061 0.042 Uiso 1 calc . .
H11A H 0.6532 1.084 0.6055 0.042 Uiso 1 calc . .
C12 C 0.67005(18) 1.15944(8) 0.69620(12) 0.0323(5) Uani 1 d . .
H12C H 0.7148 1.1799 0.6662 0.048 Uiso 1 calc . .
H12B H 0.6705 1.1755 0.7416 0.048 Uiso 1 calc . .
H12A H 0.5972 1.1586 0.6771 0.048 Uiso 1 calc . .
C13 C 0.76258(17) 1.07588(10) 0.95285(11) 0.0339(5) Uani 1 d . .
H13C H 0.7978 1.0469 0.977 0.051 Uiso 1 calc . .
H13B H 0.7153 1.0939 0.9838 0.051 Uiso 1 calc . .
H13A H 0.8162 1.1004 0.937 0.051 Uiso 1 calc . .
C14 C 0.59273(18) 1.10565(8) 0.85488(12) 0.0330(5) Uani 1 d . .
H14C H 0.5487 1.114 0.8937 0.05 Uiso 1 calc . .
H14B H 0.547 1.0956 0.8157 0.05 Uiso 1 calc . .
H14A H 0.6349 1.1363 0.843 0.05 Uiso 1 calc . .
C15 C 0.69015(18) 0.90457(10) 0.93750(11) 0.0362(5) Uani 1 d . .
H15C H 0.6823 0.9098 0.9866 0.054 Uiso 1 calc . .
H15B H 0.7596 0.9176 0.9243 0.054 Uiso 1 calc . .
H15A H 0.6846 0.8673 0.9268 0.054 Uiso 1 calc . .
C16 C 0.45198(16) 0.92799(9) 0.92697(10) 0.0299(4) Uani 1 d . .
H16C H 0.3952 0.9362 0.8933 0.045 Uiso 1 calc . .
H16B H 0.4441 0.9498 0.9676 0.045 Uiso 1 calc . .
H16A H 0.4475 0.8911 0.9398 0.045 Uiso 1 calc . .
C17 C 0.49231(13) 0.91559(7) 0.76418(9) 0.0156(3) Uani 1 d . .
C18 C 0.47154(14) 0.86268(7) 0.74606(9) 0.0191(4) Uani 1 d . .
C19 C 0.38290(14) 0.85084(8) 0.70425(10) 0.0242(4) Uani 1 d . .
H19 H 0.3702 0.8156 0.6914 0.029 Uiso 1 calc . .
C20 C 0.31332(14) 0.88897(9) 0.68108(10) 0.0265(4) Uani 1 d . .
H20 H 0.2542 0.8801 0.652 0.032 Uiso 1 calc . .
C21 C 0.33074(15) 0.94014(8) 0.70064(10) 0.0241(4) Uani 1 d . .
H21 H 0.2818 0.9663 0.6859 0.029 Uiso 1 calc . .
C22 C 0.41892(14) 0.95422(7) 0.74170(9) 0.0187(4) Uani 1 d . .
C23 C 0.54480(14) 0.81899(7) 0.77058(10) 0.0220(4) Uani 1 d . .
H23 H 0.6183 0.8335 0.7755 0.026 Uiso 1 calc . .
C24 C 0.54735(17) 0.77319(8) 0.72084(12) 0.0306(4) Uani 1 d . .
H24C H 0.5612 0.7862 0.675 0.046 Uiso 1 calc . .
H24B H 0.4788 0.7551 0.7203 0.046 Uiso 1 calc . .
H24A H 0.6037 0.7488 0.7354 0.046 Uiso 1 calc . .
C25 C 0.51281(17) 0.79896(9) 0.84067(11) 0.0314(5) Uani 1 d . .
H25C H 0.4426 0.7826 0.8366 0.047 Uiso 1 calc . .
H25B H 0.5104 0.8283 0.8727 0.047 Uiso 1 calc . .
H25A H 0.565 0.7732 0.8575 0.047 Uiso 1 calc . .
C26 C 0.43461(14) 1.01170(7) 0.75756(10) 0.0220(4) Uani 1 d . .
H26 H 0.5 1.0152 0.7875 0.026 Uiso 1 calc . .
C27 C 0.4524(2) 1.04251(9) 0.69221(12) 0.0367(5) Uani 1 d . .
H27C H 0.3877 1.0415 0.6631 0.055 Uiso 1 calc . .
H27B H 0.5112 1.027 0.6678 0.055 Uiso 1 calc . .
H27A H 0.4696 1.0788 0.7038 0.055 Uiso 1 calc . .
C28 C 0.3416(2) 1.03488(10) 0.79588(17) 0.0511(7) Uani 1 d . .
H28C H 0.3341 1.0163 0.8392 0.077 Uiso 1 calc . .
H28B H 0.276 1.0312 0.768 0.077 Uiso 1 calc . .
H28A H 0.3551 1.072 0.805 0.077 Uiso 1 calc . .
C29 C 0.83321(12) 0.85309(6) 0.74536(8) 0.0126(3) Uani 1 d . .
C30 C 0.79711(12) 0.86504(6) 0.67743(8) 0.0131(3) Uani 1 d . .
C31 C 0.78017(13) 0.82489(7) 0.63055(8) 0.0152(3) Uani 1 d . .
H31 H 0.7558 0.8336 0.5856 0.018 Uiso 1 calc . .
C32 C 0.79734(14) 0.77235(7) 0.64654(9) 0.0171(3) Uani 1 d . .
C33 C 0.83412(14) 0.76136(7) 0.71315(9) 0.0170(3) Uani 1 d . .
H33 H 0.8486 0.7261 0.7252 0.02 Uiso 1 calc . .
C34 C 0.85039(13) 0.79980(7) 0.76257(8) 0.0141(3) Uani 1 d . .
C35 C 0.78231(12) 0.92271(6) 0.65799(8) 0.0118(3) Uani 1 d . .
C36 C 0.70093(13) 0.93041(6) 0.60040(8) 0.0130(3) Uani 1 d . .
C37 C 0.60213(14) 0.90535(7) 0.60263(9) 0.0183(3) Uani 1 d . .
H37 H 0.5866 0.8845 0.6411 0.022 Uiso 1 calc . .
C38 C 0.52675(14) 0.91028(8) 0.55004(10) 0.0240(4) Uani 1 d . .
H38 H 0.4607 0.8927 0.5527 0.029 Uiso 1 calc . .
C39 C 0.54728(15) 0.94083(9) 0.49352(10) 0.0267(4) Uani 1 d . .
H39 H 0.4963 0.9437 0.4569 0.032 Uiso 1 calc . .
C40 C 0.64283(15) 0.96709(8) 0.49115(9) 0.0224(4) Uani 1 d . .
H40 H 0.6566 0.989 0.4533 0.027 Uiso 1 calc . .
C41 C 0.71920(14) 0.96176(7) 0.54360(9) 0.0161(3) Uani 1 d . .
H41 H 0.7849 0.9797 0.5407 0.019 Uiso 1 calc . .
C42 C 0.89099(13) 0.94436(7) 0.63947(8) 0.0129(3) Uani 1 d . .
C43 C 0.94858(14) 0.91885(8) 0.58907(9) 0.0209(4) Uani 1 d . .
H43 H 0.9202 0.8881 0.5684 0.025 Uiso 1 calc . .
C44 C 1.04606(15) 0.93762(9) 0.56881(10) 0.0264(4) Uani 1 d . .
H44 H 1.0831 0.9198 0.5344 0.032 Uiso 1 calc . .
C45 C 1.08985(14) 0.98218(8) 0.59846(10) 0.0227(4) Uani 1 d . .
H45 H 1.1563 0.9951 0.5843 0.027 Uiso 1 calc . .
C46 C 1.03571(15) 1.00758(8) 0.64885(10) 0.0231(4) Uani 1 d . .
H46 H 1.0654 1.0378 0.6701 0.028 Uiso 1 calc . .
C47 C 0.93718(14) 0.98873(7) 0.66863(9) 0.0182(3) Uani 1 d . .
H47 H 0.9006 1.0068 0.7031 0.022 Uiso 1 calc . .
C48 C 0.77573(16) 0.72817(7) 0.59439(9) 0.0218(4) Uani 1 d . .
C49 C 0.71643(18) 0.68267(8) 0.62691(11) 0.0307(5) Uani 1 d . .
H49C H 0.7053 0.6548 0.5932 0.046 Uiso 1 calc . .
H49B H 0.6476 0.6949 0.6424 0.046 Uiso 1 calc . .
H49A H 0.7585 0.6692 0.666 0.046 Uiso 1 calc . .
C50 C 0.7098(2) 0.74776(9) 0.53251(12) 0.0435(6) Uani 1 d . .
H50C H 0.6939 0.7185 0.5016 0.065 Uiso 1 calc . .
H50B H 0.75 0.7744 0.5084 0.065 Uiso 1 calc . .
H50A H 0.6433 0.7629 0.5479 0.065 Uiso 1 calc . .
C51 C 0.88031(19) 0.70670(9) 0.56822(12) 0.0370(5) Uani 1 d . .
H51C H 0.9186 0.7346 0.5453 0.056 Uiso 1 calc . .
H51B H 0.8653 0.6782 0.5359 0.056 Uiso 1 calc . .
H51A H 0.924 0.6935 0.6068 0.056 Uiso 1 calc . .
C52 C 0.88947(13) 0.78694(7) 0.83550(8) 0.0154(3) Uani 1 d . .
H52 H 0.851 0.8112 0.8661 0.018 Uiso 1 calc . .
C53 C 0.86591(14) 0.73173(7) 0.86054(8) 0.0172(3) Uani 1 d . .
C54 C 0.76499(16) 0.71042(8) 0.84985(10) 0.0252(4) Uani 1 d . .
H54 H 0.7127 0.7296 0.8244 0.03 Uiso 1 calc . .
C55 C 0.73952(18) 0.66172(9) 0.87562(11) 0.0322(5) Uani 1 d . .
H55 H 0.6701 0.648 0.8681 0.039 Uiso 1 calc . .
C56 C 0.81497(19) 0.63297(8) 0.91233(11) 0.0328(5) Uani 1 d . .
H56 H 0.7981 0.5994 0.9295 0.039 Uiso 1 calc . .
C57 C 0.91454(18) 0.65370(8) 0.92347(10) 0.0294(4) Uani 1 d . .
H57 H 0.9667 0.6342 0.9485 0.035 Uiso 1 calc . .
C58 C 0.94040(15) 0.70287(7) 0.89864(9) 0.0215(4) Uani 1 d . .
H58 H 1.0093 0.7168 0.9078 0.026 Uiso 1 calc . .
C59 C 1.00649(14) 0.80093(7) 0.84361(9) 0.0164(3) Uani 1 d . .
C60 C 1.08003(14) 0.77848(7) 0.80048(9) 0.0194(4) Uani 1 d . .
H60 H 1.0569 0.7533 0.7676 0.023 Uiso 1 calc . .
C61 C 1.18659(15) 0.79245(8) 0.80507(11) 0.0263(4) Uani 1 d . .
H61 H 1.2358 0.7767 0.7757 0.032 Uiso 1 calc . .
C62 C 1.22126(16) 0.82936(9) 0.85251(13) 0.0347(5) Uani 1 d . .
H62 H 1.2937 0.8398 0.8548 0.042 Uiso 1 calc . .
C63 C 1.14972(17) 0.85089(9) 0.89634(12) 0.0361(5) Uani 1 d . .
H63 H 1.1735 0.8756 0.9295 0.043 Uiso 1 calc . .
C64 C 1.04294(16) 0.83666(8) 0.89236(10) 0.0257(4) Uani 1 d . .
H64 H 0.9947 0.8515 0.9232 0.031 Uiso 1 calc . .
C65 C 0.2963(2) 0.77070(11) 0.53298(14) 0.0469(6) Uani 1 d . .
C66 C 0.2906(3) 0.73667(12) 0.58578(17) 0.0624(8) Uani 1 d . .
H66 H 0.3503 0.7149 0.5952 0.075 Uiso 1 calc . .
C67 C 0.2067(3) 0.73159(16) 0.62560(18) 0.0738(10) Uani 1 d . .
H67 H 0.2068 0.7062 0.661 0.089 Uiso 1 calc . .
C68 C 0.1225(3) 0.76304(14) 0.61451(15) 0.0608(8) Uani 1 d . .
H68 H 0.0633 0.7603 0.6431 0.073 Uiso 1 calc . .
C69 C 0.1205(2) 0.79903(12) 0.56261(17) 0.0539(7) Uani 1 d . .
H69 H 0.0599 0.8206 0.555 0.065 Uiso 1 calc . .
C70 C 0.2073(3) 0.80371(12) 0.52140(16) 0.0586(8) Uani 1 d . .
H70 H 0.2071 0.8288 0.4857 0.07 Uiso 1 calc . .
C71 C 0.3890(3) 0.77550(19) 0.4879(2) 0.0837(12) Uani 1 d . .
H71C H 0.3646 0.7727 0.4401 0.126 Uiso 1 calc . .
H71B H 0.4399 0.7475 0.4986 0.126 Uiso 1 calc . .
H71A H 0.4233 0.8094 0.4955 0.126 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

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

 The hydrogen on the amido-nitrogen atom was located on the difference map
 and freely refined.

;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In N1 2.1674(14) . ?
In N2 2.1676(14) . ?
In N3 2.1855(14) . ?
In C35 2.2875(16) . ?
K N3 2.9446(15) . ?
K C29 3.1055(16) . ?
K C60 3.1481(18) . ?
K C42 3.1685(16) . ?
K C61 3.219(2) . ?
K C59 3.2353(17) . ?
K C47 3.2441(18) . ?
K C43 3.2670(19) . ?
K C20 3.3205(19) 1_655 ?
K C62 3.355(2) . ?
K C64 3.396(2) . ?
K C63 3.447(2) . ?
Si1 O 1.6282(14) . ?
Si1 N1 1.7234(15) . ?
Si1 C13 1.862(2) . ?
Si1 C14 1.873(2) . ?
Si2 O 1.6389(14) . ?
Si2 N2 1.7072(15) . ?
Si2 C16 1.859(2) . ?
Si2 C15 1.871(2) . ?
N1 C1 1.437(2) . ?
N2 C17 1.427(2) . ?
N3 C29 1.393(2) . ?
N3 H1X 0.84(2) . ?
C1 C6 1.418(2) . ?
C1 C2 1.421(2) . ?
C2 C3 1.393(3) . ?
C2 C7 1.519(2) . ?
C3 C4 1.386(3) . ?
C3 H3 0.95 . ?
C4 C5 1.380(3) . ?
C4 H4 0.95 . ?
C5 C6 1.395(3) . ?
C5 H5 0.95 . ?
C6 C10 1.520(2) . ?
C7 C8 1.526(3) . ?
C7 C9 1.541(2) . ?
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 1.530(3) . ?
C10 C12 1.537(3) . ?
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 H13C 0.98 . ?
C13 H13B 0.98 . ?
C13 H13A 0.98 . ?
C14 H14C 0.98 . ?
C14 H14B 0.98 . ?
C14 H14A 0.98 . ?
C15 H15C 0.98 . ?
C15 H15B 0.98 . ?
C15 H15A 0.98 . ?
C16 H16C 0.98 . ?
C16 H16B 0.98 . ?
C16 H16A 0.98 . ?
C17 C22 1.415(3) . ?
C17 C18 1.423(3) . ?
C18 C19 1.397(3) . ?
C18 C23 1.519(3) . ?
C19 C20 1.379(3) . ?
C19 H19 0.95 . ?
C20 C21 1.381(3) . ?
C20 K 3.3205(19) 1_455 ?
C20 H20 0.95 . ?
C21 C22 1.398(3) . ?
C21 H21 0.95 . ?
C22 C26 1.516(3) . ?
C23 C24 1.526(3) . ?
C23 C25 1.533(3) . ?
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 1.527(3) . ?
C26 C28 1.532(3) . ?
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 C34 1.421(2) . ?
C29 C30 1.426(2) . ?
C30 C31 1.391(2) . ?
C30 C35 1.535(2) . ?
C31 C32 1.397(2) . ?
C31 H31 0.95 . ?
C32 C33 1.400(2) . ?
C32 C48 1.543(2) . ?
C33 C34 1.392(2) . ?
C33 H33 0.95 . ?
C34 C52 1.533(2) . ?
C35 C36 1.513(2) . ?
C35 C42 1.532(2) . ?
C36 C41 1.398(2) . ?
C36 C37 1.403(2) . ?
C37 C38 1.385(3) . ?
C37 H37 0.95 . ?
C38 C39 1.387(3) . ?
C38 H38 0.95 . ?
C39 C40 1.381(3) . ?
C39 H39 0.95 . ?
C40 C41 1.392(3) . ?
C40 H40 0.95 . ?
C41 H41 0.95 . ?
C42 C47 1.391(2) . ?
C42 C43 1.405(2) . ?
C43 C44 1.389(3) . ?
C43 H43 0.95 . ?
C44 C45 1.387(3) . ?
C44 H44 0.95 . ?
C45 C46 1.381(3) . ?
C45 H45 0.95 . ?
C46 C47 1.399(3) . ?
C46 H46 0.95 . ?
C47 H47 0.95 . ?
C48 C51 1.532(3) . ?
C48 C50 1.532(3) . ?
C48 C49 1.534(3) . ?
C49 H49C 0.98 . ?
C49 H49B 0.98 . ?
C49 H49A 0.98 . ?
C50 H50C 0.98 . ?
C50 H50B 0.98 . ?
C50 H50A 0.98 . ?
C51 H51C 0.98 . ?
C51 H51B 0.98 . ?
C51 H51A 0.98 . ?
C52 C59 1.521(2) . ?
C52 C53 1.529(2) . ?
C52 H52 1 . ?
C53 C58 1.393(3) . ?
C53 C54 1.393(3) . ?
C54 C55 1.387(3) . ?
C54 H54 0.95 . ?
C55 C56 1.385(3) . ?
C55 H55 0.95 . ?
C56 C57 1.373(3) . ?
C56 H56 0.95 . ?
C57 C58 1.392(3) . ?
C57 H57 0.95 . ?
C58 H58 0.95 . ?
C59 C64 1.390(3) . ?
C59 C60 1.398(3) . ?
C60 C61 1.390(3) . ?
C60 H60 0.95 . ?
C61 C62 1.387(3) . ?
C61 H61 0.95 . ?
C62 C63 1.380(3) . ?
C62 H62 0.95 . ?
C63 C64 1.394(3) . ?
C63 H63 0.95 . ?
C64 H64 0.95 . ?
C65 C66 1.357(4) . ?
C65 C70 1.418(4) . ?
C65 C71 1.491(4) . ?
C66 C67 1.340(5) . ?
C66 H66 0.95 . ?
C67 C68 1.344(5) . ?
C67 H67 0.95 . ?
C68 C69 1.372(4) . ?
C68 H68 0.95 . ?
C69 C70 1.386(4) . ?
C69 H69 0.95 . ?
C70 H70 0.95 . ?
C71 H71C 0.98 . ?
C71 H71B 0.98 . ?
C71 H71A 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 In N2 102.24(5) . . ?
N1 In N3 112.64(5) . . ?
N2 In N3 106.25(5) . . ?
N1 In C35 132.97(6) . . ?
N2 In C35 119.53(6) . . ?
N3 In C35 77.12(6) . . ?
N3 K C29 26.45(4) . . ?
N3 K C60 85.71(4) . . ?
C29 K C60 74.33(5) . . ?
N3 K C42 64.28(4) . . ?
C29 K C42 61.85(4) . . ?
C60 K C42 131.60(5) . . ?
N3 K C61 107.49(5) . . ?
C29 K C61 99.41(5) . . ?
C60 K C61 25.18(5) . . ?
C42 K C61 154.19(5) . . ?
N3 K C59 63.36(4) . . ?
C29 K C59 59.75(4) . . ?
C60 K C59 25.26(5) . . ?
C42 K C59 121.59(4) . . ?
C61 K C59 44.13(5) . . ?
N3 K C47 70.23(4) . . ?
C29 K C47 78.56(4) . . ?
C60 K C47 152.86(5) . . ?
C42 K C47 25.02(4) . . ?
C61 K C47 177.72(5) . . ?
C59 K C47 133.59(5) . . ?
N3 K C43 84.93(4) . . ?
C29 K C43 73.70(5) . . ?
C60 K C43 125.05(5) . . ?
C42 K C43 25.17(4) . . ?
C61 K C43 137.66(5) . . ?
C59 K C43 128.54(5) . . ?
C47 K C43 42.90(5) . . ?
N3 K C20 177.19(5) . 1_655 ?
C29 K C20 156.11(5) . 1_655 ?
C60 K C20 94.49(5) . 1_655 ?
C42 K C20 117.31(5) . 1_655 ?
C61 K C20 72.11(5) . 1_655 ?
C59 K C20 116.21(5) . 1_655 ?
C47 K C20 110.17(5) . 1_655 ?
C43 K C20 97.22(5) . 1_655 ?
N3 K C62 106.92(5) . . ?
C29 K C62 109.99(5) . . ?
C60 K C62 43.28(5) . . ?
C42 K C62 171.15(5) . . ?
C61 K C62 24.24(5) . . ?
C59 K C62 50.29(5) . . ?
C47 K C62 155.73(5) . . ?
C43 K C62 160.34(5) . . ?
C20 K C62 71.52(6) 1_655 . ?
N3 K C64 65.11(4) . . ?
C29 K C64 72.88(5) . . ?
C60 K C64 42.73(5) . . ?
C42 K C64 129.39(5) . . ?
C61 K C64 49.47(5) . . ?
C59 K C64 24.05(5) . . ?
C47 K C64 128.57(5) . . ?
C43 K C64 146.58(5) . . ?
C20 K C64 113.26(5) 1_655 . ?
C62 K C64 41.82(5) . . ?
N3 K C63 86.35(5) . . ?
C29 K C63 96.37(5) . . ?
C60 K C63 49.28(5) . . ?
C42 K C63 149.01(5) . . ?
C61 K C63 41.84(5) . . ?
C59 K C63 42.26(5) . . ?
C47 K C63 137.07(5) . . ?
C43 K C63 170.04(5) . . ?
C20 K C63 91.65(5) 1_655 . ?
C62 K C63 23.36(6) . . ?
C64 K C63 23.49(5) . . ?
O Si1 N1 109.29(7) . . ?
O Si1 C13 108.26(9) . . ?
N1 Si1 C13 113.03(9) . . ?
O Si1 C14 106.90(9) . . ?
N1 Si1 C14 115.59(9) . . ?
C13 Si1 C14 103.34(11) . . ?
O Si2 N2 110.17(7) . . ?
O Si2 C16 106.25(9) . . ?
N2 Si2 C16 113.57(8) . . ?
O Si2 C15 104.49(10) . . ?
N2 Si2 C15 111.55(9) . . ?
C16 Si2 C15 110.29(11) . . ?
Si1 O Si2 141.16(9) . . ?
C1 N1 Si1 114.45(11) . . ?
C1 N1 In 122.22(10) . . ?
Si1 N1 In 123.11(7) . . ?
C17 N2 Si2 122.61(11) . . ?
C17 N2 In 124.37(11) . . ?
Si2 N2 In 111.31(7) . . ?
C29 N3 In 106.30(10) . . ?
C29 N3 K 83.23(9) . . ?
In N3 K 124.11(6) . . ?
C29 N3 H1X 113.6(16) . . ?
In N3 H1X 118.4(15) . . ?
K N3 H1X 105.9(15) . . ?
C6 C1 C2 118.21(16) . . ?
C6 C1 N1 120.89(15) . . ?
C2 C1 N1 120.89(15) . . ?
C3 C2 C1 119.49(17) . . ?
C3 C2 C7 117.27(16) . . ?
C1 C2 C7 123.20(16) . . ?
C4 C3 C2 121.86(17) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C5 C4 C3 118.83(17) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 121.59(17) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 119.90(17) . . ?
C5 C6 C10 117.41(16) . . ?
C1 C6 C10 122.55(16) . . ?
C2 C7 C8 110.79(16) . . ?
C2 C7 C9 112.30(15) . . ?
C8 C7 C9 109.89(17) . . ?
C2 C7 H7 107.9 . . ?
C8 C7 H7 107.9 . . ?
C9 C7 H7 107.9 . . ?
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 110.41(15) . . ?
C6 C10 C12 112.81(16) . . ?
C11 C10 C12 109.75(16) . . ?
C6 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
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 H13C 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13C C13 H13B 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
H13C C13 H13A 109.5 . . ?
H13B C13 H13A 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
H14C C14 H14A 109.5 . . ?
H14B C14 H14A 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15C C15 H15B 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
H15C C15 H15A 109.5 . . ?
H15B C15 H15A 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16C C16 H16B 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
H16C C16 H16A 109.5 . . ?
H16B C16 H16A 109.5 . . ?
C22 C17 C18 118.36(16) . . ?
C22 C17 N2 121.52(16) . . ?
C18 C17 N2 120.12(16) . . ?
C19 C18 C17 119.36(17) . . ?
C19 C18 C23 119.47(17) . . ?
C17 C18 C23 121.16(16) . . ?
C20 C19 C18 121.81(18) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C21 119.13(17) . . ?
C19 C20 K 119.75(13) . 1_455 ?
C21 C20 K 92.30(12) . 1_455 ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
K C20 H20 58 1_455 . ?
C20 C21 C22 121.39(18) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C17 119.88(17) . . ?
C21 C22 C26 117.68(17) . . ?
C17 C22 C26 122.38(16) . . ?
C18 C23 C24 112.90(16) . . ?
C18 C23 C25 110.82(15) . . ?
C24 C23 C25 109.08(17) . . ?
C18 C23 H23 108 . . ?
C24 C23 H23 108 . . ?
C25 C23 H23 108 . . ?
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 . . ?
C22 C26 C27 110.57(17) . . ?
C22 C26 C28 112.33(17) . . ?
C27 C26 C28 110.3(2) . . ?
C22 C26 H26 107.8 . . ?
C27 C26 H26 107.8 . . ?
C28 C26 H26 107.8 . . ?
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 . . ?
N3 C29 C34 124.74(15) . . ?
N3 C29 C30 117.25(15) . . ?
C34 C29 C30 117.99(15) . . ?
N3 C29 K 70.32(8) . . ?
C34 C29 K 100.14(10) . . ?
C30 C29 K 98.53(10) . . ?
C31 C30 C29 119.71(15) . . ?
C31 C30 C35 122.16(15) . . ?
C29 C30 C35 118.08(14) . . ?
C30 C31 C32 122.99(16) . . ?
C30 C31 H31 118.5 . . ?
C32 C31 H31 118.5 . . ?
C31 C32 C33 116.56(16) . . ?
C31 C32 C48 122.34(16) . . ?
C33 C32 C48 121.10(16) . . ?
C34 C33 C32 122.96(16) . . ?
C34 C33 H33 118.5 . . ?
C32 C33 H33 118.5 . . ?
C33 C34 C29 119.76(15) . . ?
C33 C34 C52 122.20(15) . . ?
C29 C34 C52 118.02(15) . . ?
C36 C35 C42 111.43(13) . . ?
C36 C35 C30 112.62(13) . . ?
C42 C35 C30 107.73(13) . . ?
C36 C35 In 114.84(10) . . ?
C42 C35 In 110.54(10) . . ?
C30 C35 In 98.86(10) . . ?
C41 C36 C37 117.19(15) . . ?
C41 C36 C35 122.95(15) . . ?
C37 C36 C35 119.86(15) . . ?
C38 C37 C36 121.55(17) . . ?
C38 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C37 C38 C39 120.32(17) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C40 C39 C38 119.11(17) . . ?
C40 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
C39 C40 C41 120.67(18) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C40 C41 C36 121.12(17) . . ?
C40 C41 H41 119.4 . . ?
C36 C41 H41 119.4 . . ?
C47 C42 C43 116.73(16) . . ?
C47 C42 C35 124.30(15) . . ?
C43 C42 C35 118.97(15) . . ?
C47 C42 K 80.53(10) . . ?
C43 C42 K 81.34(10) . . ?
C35 C42 K 108.34(10) . . ?
C44 C43 C42 121.44(17) . . ?
C44 C43 K 86.91(12) . . ?
C42 C43 K 73.49(10) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
K C43 H43 110.2 . . ?
C45 C44 C43 120.56(18) . . ?
C45 C44 K 82.79(12) . . ?
C43 C44 K 69.61(11) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
K C44 H44 118.6 . . ?
C46 C45 C44 119.21(17) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C45 C46 C47 119.94(17) . . ?
C45 C46 K 83.87(12) . . ?
C47 C46 K 69.60(11) . . ?
C45 C46 H46 120 . . ?
C47 C46 H46 120 . . ?
K C46 H46 117.1 . . ?
C42 C47 C46 122.10(17) . . ?
C42 C47 K 74.45(10) . . ?
C46 C47 K 86.56(11) . . ?
C42 C47 H47 118.9 . . ?
C46 C47 H47 118.9 . . ?
K C47 H47 109.8 . . ?
C51 C48 C50 107.63(19) . . ?
C51 C48 C49 107.60(17) . . ?
C50 C48 C49 108.58(18) . . ?
C51 C48 C32 110.48(16) . . ?
C50 C48 C32 111.34(15) . . ?
C49 C48 C32 111.07(15) . . ?
C48 C49 H49C 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49C C49 H49B 109.5 . . ?
C48 C49 H49A 109.5 . . ?
H49C C49 H49A 109.5 . . ?
H49B C49 H49A 109.5 . . ?
C48 C50 H50C 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50C C50 H50B 109.5 . . ?
C48 C50 H50A 109.5 . . ?
H50C C50 H50A 109.5 . . ?
H50B C50 H50A 109.5 . . ?
C48 C51 H51C 109.5 . . ?
C48 C51 H51B 109.5 . . ?
H51C C51 H51B 109.5 . . ?
C48 C51 H51A 109.5 . . ?
H51C C51 H51A 109.5 . . ?
H51B C51 H51A 109.5 . . ?
C59 C52 C53 112.46(14) . . ?
C59 C52 C34 109.14(14) . . ?
C53 C52 C34 116.00(14) . . ?
C59 C52 H52 106.2 . . ?
C53 C52 H52 106.2 . . ?
C34 C52 H52 106.2 . . ?
C58 C53 C54 117.95(17) . . ?
C58 C53 C52 121.90(17) . . ?
C54 C53 C52 119.98(16) . . ?
C55 C54 C53 121.21(19) . . ?
C55 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C56 C55 C54 120.3(2) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C57 C56 C55 119.02(19) . . ?
C57 C56 H56 120.5 . . ?
C55 C56 H56 120.5 . . ?
C56 C57 C58 121.13(19) . . ?
C56 C57 H57 119.4 . . ?
C58 C57 H57 119.4 . . ?
C57 C58 C53 120.40(19) . . ?
C57 C58 H58 119.8 . . ?
C53 C58 H58 119.8 . . ?
C64 C59 C60 118.39(17) . . ?
C64 C59 C52 121.63(16) . . ?
C60 C59 C52 119.96(16) . . ?
C64 C59 K 84.48(12) . . ?
C60 C59 K 73.88(10) . . ?
C52 C59 K 110.20(10) . . ?
C61 C60 C59 120.86(17) . . ?
C61 C60 K 80.26(11) . . ?
C59 C60 K 80.86(10) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
K C60 H60 109.4 . . ?
C62 C61 C60 120.11(19) . . ?
C62 C61 K 83.40(12) . . ?
C60 C61 K 74.56(11) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
K C61 H61 112.4 . . ?
C63 C62 C61 119.46(19) . . ?
C63 C62 K 82.07(13) . . ?
C61 C62 K 72.36(12) . . ?
C63 C62 H62 120.3 . . ?
C61 C62 H62 120.3 . . ?
K C62 H62 115.9 . . ?
C62 C63 C64 120.6(2) . . ?
C62 C63 K 74.57(14) . . ?
C64 C63 K 76.20(12) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 H63 119.7 . . ?
K C63 H63 120.6 . . ?
C59 C64 C63 120.49(19) . . ?
C59 C64 K 71.47(11) . . ?
C63 C64 K 80.31(14) . . ?
C59 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
K C64 H64 119.3 . . ?
C66 C65 C70 116.3(3) . . ?
C66 C65 C71 124.5(3) . . ?
C70 C65 C71 119.1(3) . . ?
C67 C66 C65 124.7(3) . . ?
C67 C66 H66 117.6 . . ?
C65 C66 H66 117.6 . . ?
C66 C67 C68 118.7(3) . . ?
C66 C67 H67 120.6 . . ?
C68 C67 H67 120.6 . . ?
C67 C68 C69 121.2(3) . . ?
C67 C68 H68 119.4 . . ?
C69 C68 H68 119.4 . . ?
C68 C69 C70 119.6(3) . . ?
C68 C69 H69 120.2 . . ?
C70 C69 H69 120.2 . . ?
C69 C70 C65 119.4(3) . . ?
C69 C70 H70 120.3 . . ?
C65 C70 H70 120.3 . . ?
C65 C71 H71C 109.5 . . ?
C65 C71 H71B 109.5 . . ?
H71C C71 H71B 109.5 . . ?
C65 C71 H71A 109.5 . . ?
H71C C71 H71A 109.5 . . ?
H71B C71 H71A 109.5 . . ?

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

data_7a-18-c-6
_database_code_depnum_ccdc_archive 'CCDC 1863661'
_audit_update_record             
;
2018-08-23 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;

_audit_creation_date             2018-06-06T11:21:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C58 H92 In K N6 O7 Si2, 2(C7 H8)'
_chemical_formula_sum            'C72 H108 In K N6 O7 Si2'
_chemical_formula_weight         1379.74

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.16789(17)
_cell_length_b                   26.8940(3)
_cell_length_c                   19.8817(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.5966(11)
_cell_angle_gamma                90
_cell_volume                     7363.25(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    120.02(10)
_cell_measurement_reflns_used    37428
_cell_measurement_theta_min      3.992
_cell_measurement_theta_max      73.468
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.151
_exptl_crystal_size_min          0.103
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2936.0
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 3 -12 0.1064
2 -7 -12 0.103
4 -15 -5 0.0745
4 -15 -1 0.0779
-1 2 13 0.1161
0 17 3 0.0722
-9 5 2 0.0565
-9 0 2 0.0552
-2 -16 -3 0.0739
4 -15 -3 0.0741
9 2 -1 0.0487
9 -4 -2 0.0499
6 12 1 0.0655
-8 8 3 0.059
-4 -11 9 0.1074
7 1 -11 0.0953
5 9 -10 0.1028
-3 16 2 0.0634
-5 6 -7 0.0824
5 -5 8 0.0978
0 11 10 0.1088
-6 -7 -7 0.0615
-8 1 -5 0.0523
0 -15 -6 0.0764
8 -2 4 0.0749
-8 -3 -3 0.0444
-8 7 0 0.0538
-1 16 5 0.0756
-5 15 3 0.0628
-9 -4 6 0.0548
-8 7 6 0.0692
0 -11 10 0.1063
-3 0 13 0.11
-6 1 -7 0.0608


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    3.806
_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_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_T_max  0.815

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      120.02(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.1006383
_diffrn_orient_matrix_ub_12      -0.0249686
_diffrn_orient_matrix_ub_13      -0.0149854
_diffrn_orient_matrix_ub_21      0.0153106
_diffrn_orient_matrix_ub_22      -0.0131674
_diffrn_orient_matrix_ub_23      0.0772448
_diffrn_orient_matrix_ub_31      -0.0463309
_diffrn_orient_matrix_ub_32      0.0498385
_diffrn_orient_matrix_ub_33      0.0129183
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_number            63102
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.6059
_diffrn_reflns_theta_max         68.2474
_diffrn_reflns_theta_full        68.1328
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9995
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_number_total             13462
_reflns_number_gt                12853
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+13.3225P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13462
_refine_ls_number_parameters     805
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0355
_refine_ls_wR_factor_ref         0.0866
_refine_ls_wR_factor_gt          0.0857
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.063

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.40711(2) 0.40151(2) 0.73068(2) 0.01308(5) Uani 1 d . .
K K 0.42421(4) 0.61067(2) 0.74525(3) 0.02115(11) Uani 1 d . .
Si1 Si 0.31810(5) 0.32146(2) 0.81773(3) 0.01578(13) Uani 1 d . .
Si2 Si 0.51620(5) 0.30030(2) 0.77933(3) 0.01659(13) Uani 1 d . .
O1 O 0.43358(13) 0.31271(7) 0.82253(9) 0.0248(4) Uani 1 d . .
O2 O 0.59401(15) 0.63386(7) 0.84710(10) 0.0296(4) Uani 1 d . .
O3 O 0.60679(16) 0.61072(8) 0.71525(11) 0.0335(5) Uani 1 d . .
O4 O 0.44452(18) 0.62892(8) 0.60810(11) 0.0367(5) Uani 1 d . .
O5 O 0.25990(17) 0.63581(8) 0.63571(13) 0.0412(5) Uani 1 d . .
O6 O 0.25693(16) 0.66420(8) 0.77001(13) 0.0390(5) Uani 1 d . .
O7 O 0.40961(17) 0.64014(8) 0.88115(11) 0.0349(5) Uani 1 d . .
N1 N 0.28803(14) 0.37403(7) 0.76946(11) 0.0155(4) Uani 1 d . .
N2 N 0.48657(15) 0.33780(7) 0.70761(11) 0.0163(4) Uani 1 d . .
N3 N 0.35967(16) 0.46796(7) 0.67646(11) 0.0188(4) Uani 1 d . .
N4 N 0.40971(16) 0.50974(8) 0.70580(11) 0.0199(4) Uani 1 d . .
N5 N 0.47758(16) 0.50496(8) 0.75985(12) 0.0206(4) Uani 1 d . .
N6 N 0.49897(15) 0.45811(8) 0.78852(11) 0.0185(4) Uani 1 d . .
C1 C 0.19886(18) 0.39852(9) 0.76988(13) 0.0170(5) Uani 1 d . .
C2 C 0.19374(19) 0.43522(9) 0.82059(13) 0.0203(5) Uani 1 d . .
C3 C 0.1044(2) 0.45591(10) 0.82293(15) 0.0266(6) Uani 1 d . .
H3 H 0.1019 0.4802 0.8571 0.032 Uiso 1 calc . .
C4 C 0.0195(2) 0.44214(11) 0.77712(16) 0.0288(6) Uani 1 d . .
H4 H -0.0409 0.4562 0.7802 0.035 Uiso 1 calc . .
C5 C 0.0241(2) 0.40766(10) 0.72686(15) 0.0260(6) Uani 1 d . .
H5 H -0.034 0.3983 0.6947 0.031 Uiso 1 calc . .
C6 C 0.11168(19) 0.38603(9) 0.72173(14) 0.0204(5) Uani 1 d . .
C7 C 0.2826(2) 0.45463(10) 0.87176(14) 0.0259(6) Uani 1 d . .
H7 H 0.339 0.433 0.8688 0.031 Uiso 1 calc . .
C8 C 0.3055(2) 0.50773(11) 0.85303(18) 0.0350(7) Uani 1 d . .
H8A H 0.3147 0.5083 0.8057 0.053 Uiso 1 calc . .
H8B H 0.365 0.5192 0.8852 0.053 Uiso 1 calc . .
H8C H 0.2515 0.5297 0.8562 0.053 Uiso 1 calc . .
C9 C 0.2713(3) 0.45335(12) 0.94635(15) 0.0365(7) Uani 1 d . .
H9A H 0.2226 0.4778 0.952 0.055 Uiso 1 calc . .
H9B H 0.3337 0.4613 0.978 0.055 Uiso 1 calc . .
H9C H 0.2505 0.4201 0.9569 0.055 Uiso 1 calc . .
C10 C 0.1070(2) 0.35106(10) 0.66121(15) 0.0259(6) Uani 1 d . .
H10 H 0.1731 0.3368 0.6646 0.031 Uiso 1 calc . .
C11 C 0.0762(3) 0.37970(13) 0.59288(16) 0.0410(8) Uani 1 d . .
H11A H 0.0146 0.3969 0.5912 0.062 Uiso 1 calc . .
H11B H 0.0679 0.3564 0.554 0.062 Uiso 1 calc . .
H11C H 0.1263 0.4041 0.5898 0.062 Uiso 1 calc . .
C12 C 0.0357(2) 0.30814(12) 0.66084(19) 0.0390(8) Uani 1 d . .
H12A H 0.0496 0.2923 0.7065 0.058 Uiso 1 calc . .
H12B H 0.0428 0.2836 0.6259 0.058 Uiso 1 calc . .
H12C H -0.0309 0.321 0.6498 0.058 Uiso 1 calc . .
C13 C 0.3056(2) 0.32694(11) 0.90846(14) 0.0281(6) Uani 1 d . .
H13A H 0.3221 0.2951 0.9323 0.042 Uiso 1 calc . .
H13B H 0.2385 0.3358 0.9085 0.042 Uiso 1 calc . .
H13C H 0.3495 0.3528 0.9324 0.042 Uiso 1 calc . .
C14 C 0.2498(2) 0.26493(11) 0.78233(17) 0.0343(7) Uani 1 d . .
H14A H 0.2545 0.2599 0.7344 0.051 Uiso 1 calc . .
H14B H 0.1815 0.2688 0.7836 0.051 Uiso 1 calc . .
H14C H 0.2772 0.2361 0.8102 0.051 Uiso 1 calc . .
C15 C 0.6304(2) 0.31374(11) 0.84549(14) 0.0258(6) Uani 1 d . .
H15A H 0.6407 0.3498 0.8492 0.039 Uiso 1 calc . .
H15B H 0.6854 0.2981 0.8316 0.039 Uiso 1 calc . .
H15C H 0.6253 0.3005 0.8904 0.039 Uiso 1 calc . .
C16 C 0.5173(2) 0.23324(9) 0.75696(14) 0.0241(6) Uani 1 d . .
H16A H 0.5312 0.2134 0.7995 0.036 Uiso 1 calc . .
H16B H 0.5674 0.2272 0.7314 0.036 Uiso 1 calc . .
H16C H 0.4537 0.2238 0.7282 0.036 Uiso 1 calc . .
C17 C 0.50758(18) 0.32396(9) 0.64342(13) 0.0175(5) Uani 1 d . .
C18 C 0.60468(19) 0.32243(9) 0.63535(14) 0.0201(5) Uani 1 d . .
C19 C 0.6239(2) 0.30424(10) 0.57399(15) 0.0250(6) Uani 1 d . .
H19 H 0.6892 0.3028 0.5698 0.03 Uiso 1 calc . .
C20 C 0.5508(2) 0.28840(10) 0.51953(15) 0.0270(6) Uani 1 d . .
H20 H 0.5654 0.2755 0.4786 0.032 Uiso 1 calc . .
C21 C 0.4563(2) 0.29170(10) 0.52573(14) 0.0253(6) Uani 1 d . .
H21 H 0.4053 0.2819 0.4878 0.03 Uiso 1 calc . .
C22 C 0.43301(19) 0.30899(9) 0.58604(14) 0.0211(5) Uani 1 d . .
C23 C 0.69147(19) 0.34022(10) 0.69048(15) 0.0253(6) Uani 1 d . .
H23 H 0.6673 0.3544 0.7298 0.03 Uiso 1 calc . .
C24 C 0.7467(2) 0.38098(12) 0.66196(19) 0.0358(7) Uani 1 d . .
H24A H 0.7793 0.3665 0.6282 0.054 Uiso 1 calc . .
H24B H 0.7953 0.3958 0.7 0.054 Uiso 1 calc . .
H24C H 0.7011 0.4067 0.6395 0.054 Uiso 1 calc . .
C25 C 0.7610(2) 0.29710(12) 0.71816(17) 0.0340(7) Uani 1 d . .
H25A H 0.7251 0.2704 0.7347 0.051 Uiso 1 calc . .
H25B H 0.813 0.309 0.7564 0.051 Uiso 1 calc . .
H25C H 0.7892 0.2844 0.681 0.051 Uiso 1 calc . .
C26 C 0.3260(2) 0.30984(11) 0.58673(15) 0.0291(6) Uani 1 d . .
H26 H 0.319 0.3288 0.6285 0.035 Uiso 1 calc . .
C27 C 0.2653(2) 0.33570(14) 0.5232(2) 0.0501(9) Uani 1 d . .
H27A H 0.2879 0.37 0.5215 0.075 Uiso 1 calc . .
H27B H 0.197 0.3358 0.5256 0.075 Uiso 1 calc . .
H27C H 0.2718 0.318 0.4814 0.075 Uiso 1 calc . .
C28 C 0.2874(2) 0.25718(13) 0.59177(18) 0.0396(8) Uani 1 d . .
H28A H 0.2928 0.238 0.5509 0.059 Uiso 1 calc . .
H28B H 0.2192 0.2588 0.5941 0.059 Uiso 1 calc . .
H28C H 0.3255 0.241 0.6335 0.059 Uiso 1 calc . .
C29 C 0.30439(19) 0.47865(9) 0.60840(13) 0.0197(5) Uani 1 d . .
C30 C 0.2111(2) 0.49908(10) 0.59820(15) 0.0240(6) Uani 1 d . .
C31 C 0.1589(2) 0.50864(11) 0.53095(16) 0.0300(6) Uani 1 d . .
H31 H 0.0953 0.522 0.5238 0.036 Uiso 1 calc . .
C32 C 0.1971(2) 0.49922(11) 0.47396(15) 0.0299(6) Uani 1 d . .
C33 C 0.2907(2) 0.48069(10) 0.48538(14) 0.0282(6) Uani 1 d . .
H33 H 0.3181 0.4746 0.4469 0.034 Uiso 1 calc . .
C34 C 0.3457(2) 0.47066(9) 0.55198(14) 0.0232(5) Uani 1 d . .
C35 C 0.1683(2) 0.51166(11) 0.65862(16) 0.0313(6) Uani 1 d . .
H35A H 0.1024 0.5247 0.6415 0.047 Uiso 1 calc . .
H35B H 0.2087 0.5368 0.6875 0.047 Uiso 1 calc . .
H35C H 0.1658 0.4816 0.6861 0.047 Uiso 1 calc . .
C36 C 0.1385(3) 0.51024(14) 0.40157(17) 0.0450(9) Uani 1 d . .
H36A H 0.07 0.5025 0.3984 0.067 Uiso 1 calc . .
H36B H 0.1626 0.4899 0.3683 0.067 Uiso 1 calc . .
H36C H 0.145 0.5455 0.3911 0.067 Uiso 1 calc . .
C37 C 0.4491(2) 0.45328(11) 0.56330(15) 0.0299(6) Uani 1 d . .
H37A H 0.49 0.472 0.6016 0.045 Uiso 1 calc . .
H37B H 0.4721 0.4588 0.5211 0.045 Uiso 1 calc . .
H37C H 0.4527 0.4178 0.5746 0.045 Uiso 1 calc . .
C38 C 0.59565(18) 0.45719(9) 0.82948(14) 0.0195(5) Uani 1 d . .
C39 C 0.6153(2) 0.44238(10) 0.89900(14) 0.0227(5) Uani 1 d . .
C40 C 0.7109(2) 0.44344(10) 0.93871(15) 0.0275(6) Uani 1 d . .
H40 H 0.7238 0.4329 0.9856 0.033 Uiso 1 calc . .
C41 C 0.7875(2) 0.45937(11) 0.91180(16) 0.0294(6) Uani 1 d . .
C42 C 0.7672(2) 0.47294(11) 0.84286(16) 0.0291(6) Uani 1 d . .
H42 H 0.819 0.4836 0.8235 0.035 Uiso 1 calc . .
C43 C 0.67325(19) 0.47150(10) 0.80072(15) 0.0230(5) Uani 1 d . .
C44 C 0.5351(2) 0.42704(12) 0.93214(15) 0.0321(7) Uani 1 d . .
H44A H 0.5613 0.4222 0.9819 0.048 Uiso 1 calc . .
H44B H 0.5064 0.3959 0.9114 0.048 Uiso 1 calc . .
H44C H 0.4852 0.453 0.9248 0.048 Uiso 1 calc . .
C45 C 0.8892(2) 0.46372(14) 0.95723(19) 0.0434(8) Uani 1 d . .
H45A H 0.9364 0.4533 0.9311 0.065 Uiso 1 calc . .
H45B H 0.8952 0.4424 0.998 0.065 Uiso 1 calc . .
H45C H 0.9017 0.4983 0.9721 0.065 Uiso 1 calc . .
C46 C 0.6576(2) 0.48520(12) 0.72562(16) 0.0315(6) Uani 1 d . .
H46A H 0.6264 0.5179 0.7178 0.047 Uiso 1 calc . .
H46B H 0.6158 0.4603 0.6972 0.047 Uiso 1 calc . .
H46C H 0.7203 0.4864 0.7129 0.047 Uiso 1 calc . .
C47 C 0.6735(2) 0.60577(12) 0.83563(18) 0.0383(7) Uani 1 d . .
H47A H 0.6582 0.5698 0.8348 0.046 Uiso 1 calc . .
H47B H 0.7319 0.6119 0.8732 0.046 Uiso 1 calc . .
C48 C 0.6914(2) 0.62135(13) 0.76825(19) 0.0410(8) Uani 1 d . .
H48A H 0.7058 0.6574 0.769 0.049 Uiso 1 calc . .
H48B H 0.7479 0.6031 0.7592 0.049 Uiso 1 calc . .
C49 C 0.6160(3) 0.62531(13) 0.64900(18) 0.0421(8) Uani 1 d . .
H49A H 0.6769 0.6118 0.64 0.051 Uiso 1 calc . .
H49B H 0.6182 0.662 0.6461 0.051 Uiso 1 calc . .
C50 C 0.5318(3) 0.60603(12) 0.59738(17) 0.0437(9) Uani 1 d . .
H50A H 0.5393 0.6136 0.5502 0.052 Uiso 1 calc . .
H50B H 0.5278 0.5695 0.602 0.052 Uiso 1 calc . .
C51 C 0.3613(3) 0.60982(12) 0.56189(17) 0.0421(8) Uani 1 d . .
H51A H 0.3503 0.5749 0.5738 0.05 Uiso 1 calc . .
H51B H 0.3699 0.6108 0.5139 0.05 Uiso 1 calc . .
C52 C 0.2778(3) 0.64095(14) 0.56785(17) 0.0474(9) Uani 1 d . .
H52A H 0.2915 0.6762 0.5594 0.057 Uiso 1 calc . .
H52B H 0.2194 0.6307 0.5326 0.057 Uiso 1 calc . .
C53 C 0.1929(3) 0.67091(15) 0.6477(2) 0.0519(10) Uani 1 d . .
H53A H 0.1328 0.6694 0.6103 0.062 Uiso 1 calc . .
H53B H 0.2204 0.7048 0.6484 0.062 Uiso 1 calc . .
C54 C 0.1703(2) 0.65984(14) 0.7151(2) 0.0521(10) Uani 1 d . .
H54A H 0.1204 0.6833 0.7233 0.062 Uiso 1 calc . .
H54B H 0.1439 0.6257 0.7144 0.062 Uiso 1 calc . .
C55 C 0.2407(3) 0.65411(13) 0.8357(2) 0.0475(9) Uani 1 d . .
H55A H 0.2281 0.6182 0.8401 0.057 Uiso 1 calc . .
H55B H 0.1833 0.6728 0.8422 0.057 Uiso 1 calc . .
C56 C 0.3285(3) 0.66922(13) 0.8890(2) 0.0458(9) Uani 1 d . .
H56A H 0.342 0.7049 0.8837 0.055 Uiso 1 calc . .
H56B H 0.3172 0.6641 0.9358 0.055 Uiso 1 calc . .
C57 C 0.4972(3) 0.65814(13) 0.92351(16) 0.0404(8) Uani 1 d . .
H57A H 0.4931 0.6581 0.9725 0.048 Uiso 1 calc . .
H57B H 0.5087 0.6927 0.9103 0.048 Uiso 1 calc . .
C58 C 0.5788(3) 0.62546(14) 0.91469(16) 0.0426(8) Uani 1 d . .
H58A H 0.6386 0.6335 0.9502 0.051 Uiso 1 calc . .
H58B H 0.5624 0.5901 0.92 0.051 Uiso 1 calc . .
C66 C 0.9142(2) 0.28268(12) 0.96794(16) 0.0331(7) Uani 1 d . .
C67 C 0.8872(2) 0.32600(12) 0.93102(17) 0.0366(7) Uani 1 d . .
H67 H 0.831 0.3434 0.9363 0.044 Uiso 1 calc . .
C68 C 0.9405(3) 0.34451(13) 0.88660(18) 0.0428(8) Uani 1 d . .
H68 H 0.9205 0.3743 0.8617 0.051 Uiso 1 calc . .
C69 C 1.0226(3) 0.31985(15) 0.87829(19) 0.0464(8) Uani 1 d . .
H69 H 1.0593 0.3325 0.8477 0.056 Uiso 1 calc . .
C70 C 1.0507(3) 0.27661(15) 0.9150(2) 0.0480(9) Uani 1 d . .
H70 H 1.107 0.2594 0.9097 0.058 Uiso 1 calc . .
C71 C 0.9971(3) 0.25817(13) 0.95960(18) 0.0399(7) Uiso 1 d . .
H71 H 1.0172 0.2285 0.9847 0.048 Uiso 1 calc . .
C72 C 0.8563(3) 0.26296(14) 1.01677(19) 0.0447(8) Uiso 1 d . .
H72A H 0.8765 0.2799 1.0615 0.067 Uiso 1 calc . .
H72B H 0.8677 0.2271 1.0233 0.067 Uiso 1 calc . .
H72C H 0.787 0.269 0.9973 0.067 Uiso 1 calc . .
C59 C 0.0595(5) 0.1260(2) 0.7558(4) 0.0371(17) Uiso 0.573(12) d A 1
C60 C 0.0695(4) 0.1668(2) 0.7168(5) 0.0294(15) Uiso 0.573(12) d A 1
H60 H 0.0857 0.198 0.7388 0.035 Uiso 0.573(12) calc A 1
C61 C 0.0559(5) 0.1628(3) 0.6444(5) 0.0442(19) Uiso 0.573(12) d A 1
H61 H 0.0615 0.1918 0.6181 0.053 Uiso 0.573(12) calc A 1
C62 C 0.0352(6) 0.1187(3) 0.6116(5) 0.0486(19) Uiso 0.573(12) d A 1
H62 H 0.0281 0.1159 0.563 0.058 Uiso 0.573(12) calc A 1
C63 C 0.0244(5) 0.0774(3) 0.6514(5) 0.044(2) Uiso 0.573(12) d A 1
H63 H 0.0089 0.0461 0.6294 0.053 Uiso 0.573(12) calc A 1
C64 C 0.0357(4) 0.0808(2) 0.7220(5) 0.0326(16) Uiso 0.573(12) d A 1
H64 H 0.0271 0.0521 0.7478 0.039 Uiso 0.573(12) calc A 1
C65 C 0.0780(6) 0.1305(3) 0.8324(5) 0.054(2) Uiso 0.573(12) d A 1
H65A H 0.0677 0.0981 0.8523 0.082 Uiso 0.287(6) calc A 1
H65B H 0.1451 0.1413 0.8511 0.082 Uiso 0.287(6) calc A 1
H65C H 0.0333 0.155 0.8444 0.082 Uiso 0.287(6) calc A 1
H65D H 0.0964 0.1648 0.8462 0.082 Uiso 0.287(6) calc A 1
H65E H 0.019 0.1216 0.8474 0.082 Uiso 0.287(6) calc A 1
H65F H 0.1308 0.1079 0.8542 0.082 Uiso 0.287(6) calc A 1
C59A C 0.0590(6) 0.1207(3) 0.7830(6) 0.033(2) Uiso 0.427(12) d A 2
C60A C 0.0705(6) 0.1645(3) 0.7490(7) 0.042(2) Uiso 0.427(12) d A 2
H60A H 0.0846 0.1941 0.7754 0.05 Uiso 0.427(12) calc A 2
C61A C 0.0621(6) 0.1668(3) 0.6780(7) 0.033(2) Uiso 0.427(12) d A 2
H61A H 0.0744 0.1968 0.6564 0.039 Uiso 0.427(12) calc A 2
C62A C 0.0348(7) 0.1230(4) 0.6388(6) 0.045(3) Uiso 0.427(12) d A 2
H62A H 0.0242 0.1232 0.5898 0.053 Uiso 0.427(12) calc A 2
C63A C 0.0237(6) 0.0790(3) 0.6748(7) 0.036(2) Uiso 0.427(12) d A 2
H63A H 0.0082 0.049 0.6494 0.043 Uiso 0.427(12) calc A 2
C64A C 0.0347(6) 0.0780(3) 0.7464(6) 0.036(2) Uiso 0.427(12) d A 2
H64A H 0.0255 0.0479 0.7692 0.043 Uiso 0.427(12) calc A 2
C65A C 0.0716(8) 0.1197(4) 0.8594(6) 0.052(3) Uiso 0.427(12) d A 2
H65G H 0.0888 0.153 0.8783 0.079 Uiso 0.213(6) calc A 2
H65H H 0.0108 0.1091 0.8704 0.079 Uiso 0.213(6) calc A 2
H65I H 0.1234 0.0962 0.8798 0.079 Uiso 0.213(6) calc A 2
H65J H 0.0599 0.0859 0.874 0.079 Uiso 0.213(6) calc A 2
H65K H 0.1379 0.1298 0.8819 0.079 Uiso 0.213(6) calc A 2
H65L H 0.0253 0.1426 0.8725 0.079 Uiso 0.213(6) calc A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

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

 One of the toluene solvate molecules is disordered and was modelled over 2
 positions with all carbon atom isotropic

;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In N3 2.113(2) . ?
In N1 2.144(2) . ?
In N6 2.152(2) . ?
In N2 2.158(2) . ?
K O3 2.788(2) . ?
K N4 2.820(2) . ?
K O2 2.826(2) . ?
K O4 2.851(2) . ?
K O7 2.869(2) . ?
K O5 2.870(2) . ?
K O6 2.912(2) . ?
K N5 2.939(2) . ?
K C16 3.402(3) 2_656 ?
Si1 O1 1.6334(19) . ?
Si1 N1 1.706(2) . ?
Si1 C14 1.850(3) . ?
Si1 C13 1.859(3) . ?
Si2 O1 1.6407(19) . ?
Si2 N2 1.716(2) . ?
Si2 C16 1.858(3) . ?
Si2 C15 1.865(3) . ?
O2 C47 1.418(4) . ?
O2 C58 1.428(4) . ?
O3 C49 1.409(4) . ?
O3 C48 1.426(4) . ?
O4 C51 1.410(4) . ?
O4 C50 1.442(4) . ?
O5 C53 1.399(5) . ?
O5 C52 1.437(4) . ?
O6 C55 1.405(4) . ?
O6 C54 1.443(4) . ?
O7 C57 1.411(4) . ?
O7 C56 1.429(4) . ?
N1 C1 1.426(3) . ?
N2 C17 1.426(3) . ?
N3 N4 1.383(3) . ?
N3 C29 1.424(3) . ?
N4 N5 1.269(3) . ?
N5 N6 1.387(3) . ?
N6 C38 1.420(3) . ?
C1 C6 1.414(4) . ?
C1 C2 1.425(4) . ?
C2 C3 1.394(4) . ?
C2 C7 1.513(4) . ?
C3 C4 1.378(4) . ?
C3 H3 0.95 . ?
C4 C5 1.376(4) . ?
C4 H4 0.95 . ?
C5 C6 1.396(4) . ?
C5 H5 0.95 . ?
C6 C10 1.516(4) . ?
C7 C9 1.529(4) . ?
C7 C8 1.530(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 C12 1.532(4) . ?
C10 C11 1.533(4) . ?
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 C22 1.419(4) . ?
C17 C18 1.423(4) . ?
C18 C19 1.399(4) . ?
C18 C23 1.519(4) . ?
C19 C20 1.378(4) . ?
C19 H19 0.95 . ?
C20 C21 1.377(4) . ?
C20 H20 0.95 . ?
C21 C22 1.396(4) . ?
C21 H21 0.95 . ?
C22 C26 1.519(4) . ?
C23 C24 1.531(4) . ?
C23 C25 1.537(4) . ?
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 1.520(5) . ?
C26 C28 1.530(4) . ?
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 C34 1.399(4) . ?
C29 C30 1.402(4) . ?
C30 C31 1.391(4) . ?
C30 C35 1.506(4) . ?
C31 C32 1.389(5) . ?
C31 H31 0.95 . ?
C32 C33 1.383(4) . ?
C32 C36 1.512(4) . ?
C33 C34 1.396(4) . ?
C33 H33 0.95 . ?
C34 C37 1.504(4) . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 C39 1.402(4) . ?
C38 C43 1.407(4) . ?
C39 C40 1.399(4) . ?
C39 C44 1.499(4) . ?
C40 C41 1.385(4) . ?
C40 H40 0.95 . ?
C41 C42 1.382(4) . ?
C41 C45 1.514(4) . ?
C42 C43 1.397(4) . ?
C42 H42 0.95 . ?
C43 C46 1.503(4) . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C47 C48 1.481(5) . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C48 H48A 0.99 . ?
C48 H48B 0.99 . ?
C49 C50 1.473(5) . ?
C49 H49A 0.99 . ?
C49 H49B 0.99 . ?
C50 H50A 0.99 . ?
C50 H50B 0.99 . ?
C51 C52 1.477(6) . ?
C51 H51A 0.99 . ?
C51 H51B 0.99 . ?
C52 H52A 0.99 . ?
C52 H52B 0.99 . ?
C53 C54 1.479(6) . ?
C53 H53A 0.99 . ?
C53 H53B 0.99 . ?
C54 H54A 0.99 . ?
C54 H54B 0.99 . ?
C55 C56 1.488(6) . ?
C55 H55A 0.99 . ?
C55 H55B 0.99 . ?
C56 H56A 0.99 . ?
C56 H56B 0.99 . ?
C57 C58 1.495(5) . ?
C57 H57A 0.99 . ?
C57 H57B 0.99 . ?
C58 H58A 0.99 . ?
C58 H58B 0.99 . ?
C66 C67 1.382(5) . ?
C66 C71 1.390(5) . ?
C66 C72 1.507(5) . ?
C67 C68 1.382(5) . ?
C67 H67 0.95 . ?
C68 C69 1.383(5) . ?
C68 H68 0.95 . ?
C69 C70 1.381(5) . ?
C69 H69 0.95 . ?
C70 C71 1.388(5) . ?
C70 H70 0.95 . ?
C71 H71 0.95 . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
C59 C60 1.369(10) . ?
C59 C64 1.392(9) . ?
C59 C65 1.490(10) . ?
C60 C61 1.412(9) . ?
C60 H60 0.95 . ?
C61 C62 1.354(11) . ?
C61 H61 0.95 . ?
C62 C63 1.393(11) . ?
C62 H62 0.95 . ?
C63 C64 1.377(10) . ?
C63 H63 0.95 . ?
C64 H64 0.95 . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
C65 H65D 0.98 . ?
C65 H65E 0.98 . ?
C65 H65F 0.98 . ?
C59A C64A 1.362(12) . ?
C59A C60A 1.385(13) . ?
C59A C65A 1.487(14) . ?
C60A C61A 1.391(12) . ?
C60A H60A 0.95 . ?
C61A C62A 1.415(14) . ?
C61A H61A 0.95 . ?
C62A C63A 1.410(14) . ?
C62A H62A 0.95 . ?
C63A C64A 1.395(14) . ?
C63A H63A 0.95 . ?
C64A H64A 0.95 . ?
C65A H65G 0.98 . ?
C65A H65H 0.98 . ?
C65A H65I 0.98 . ?
C65A H65J 0.98 . ?
C65A H65K 0.98 . ?
C65A H65L 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 In N1 106.98(8) . . ?
N3 In N6 75.78(8) . . ?
N1 In N6 118.67(8) . . ?
N3 In N2 133.01(8) . . ?
N1 In N2 107.26(8) . . ?
N6 In N2 113.27(8) . . ?
O3 K N4 87.22(6) . . ?
O3 K O2 58.46(6) . . ?
N4 K O2 113.94(6) . . ?
O3 K O4 59.20(7) . . ?
N4 K O4 85.23(6) . . ?
O2 K O4 112.77(7) . . ?
O3 K O7 118.51(7) . . ?
N4 K O7 120.74(6) . . ?
O2 K O7 60.13(7) . . ?
O4 K O7 154.01(6) . . ?
O3 K O5 117.74(7) . . ?
N4 K O5 91.30(7) . . ?
O2 K O5 153.36(6) . . ?
O4 K O5 58.66(7) . . ?
O7 K O5 115.11(7) . . ?
O3 K O6 150.33(6) . . ?
N4 K O6 120.93(7) . . ?
O2 K O6 111.06(7) . . ?
O4 K O6 110.23(7) . . ?
O7 K O6 57.49(7) . . ?
O5 K O6 57.63(7) . . ?
O3 K N5 77.96(6) . . ?
N4 K N5 25.35(6) . . ?
O2 K N5 89.24(6) . . ?
O4 K N5 100.34(6) . . ?
O7 K N5 104.36(6) . . ?
O5 K N5 116.54(7) . . ?
O6 K N5 131.48(7) . . ?
O3 K C16 75.85(7) . 2_656 ?
N4 K C16 158.64(7) . 2_656 ?
O2 K C16 68.06(6) . 2_656 ?
O4 K C16 75.00(6) . 2_656 ?
O7 K C16 79.41(6) . 2_656 ?
O5 K C16 85.33(7) . 2_656 ?
O6 K C16 74.56(7) . 2_656 ?
N5 K C16 151.75(7) . 2_656 ?
O1 Si1 N1 105.46(10) . . ?
O1 Si1 C14 109.32(13) . . ?
N1 Si1 C14 115.34(12) . . ?
O1 Si1 C13 106.10(12) . . ?
N1 Si1 C13 114.33(12) . . ?
C14 Si1 C13 105.88(14) . . ?
O1 Si2 N2 104.49(10) . . ?
O1 Si2 C16 111.69(12) . . ?
N2 Si2 C16 112.68(11) . . ?
O1 Si2 C15 101.48(12) . . ?
N2 Si2 C15 118.31(12) . . ?
C16 Si2 C15 107.60(13) . . ?
Si1 O1 Si2 145.77(13) . . ?
C47 O2 C58 111.6(2) . . ?
C47 O2 K 109.97(17) . . ?
C58 O2 K 110.39(18) . . ?
C49 O3 C48 112.8(3) . . ?
C49 O3 K 119.6(2) . . ?
C48 O3 K 120.18(18) . . ?
C51 O4 C50 111.3(3) . . ?
C51 O4 K 107.66(18) . . ?
C50 O4 K 110.55(17) . . ?
C53 O5 C52 111.8(3) . . ?
C53 O5 K 119.5(2) . . ?
C52 O5 K 116.4(2) . . ?
C55 O6 C54 113.1(3) . . ?
C55 O6 K 112.29(19) . . ?
C54 O6 K 114.4(2) . . ?
C57 O7 C56 111.4(3) . . ?
C57 O7 K 114.12(18) . . ?
C56 O7 K 119.5(2) . . ?
C1 N1 Si1 118.94(16) . . ?
C1 N1 In 128.00(15) . . ?
Si1 N1 In 111.99(10) . . ?
C17 N2 Si2 121.89(16) . . ?
C17 N2 In 128.80(16) . . ?
Si2 N2 In 109.14(10) . . ?
N4 N3 C29 110.47(19) . . ?
N4 N3 In 113.70(15) . . ?
C29 N3 In 133.88(16) . . ?
N5 N4 N3 119.1(2) . . ?
N5 N4 K 82.58(14) . . ?
N3 N4 K 153.71(16) . . ?
N4 N5 N6 119.3(2) . . ?
N4 N5 K 72.07(13) . . ?
N6 N5 K 161.06(16) . . ?
N5 N6 C38 109.85(19) . . ?
N5 N6 In 112.13(15) . . ?
C38 N6 In 132.47(16) . . ?
C6 C1 C2 117.5(2) . . ?
C6 C1 N1 121.4(2) . . ?
C2 C1 N1 121.1(2) . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 C7 117.3(2) . . ?
C1 C2 C7 122.8(2) . . ?
C4 C3 C2 122.0(3) . . ?
C4 C3 H3 119 . . ?
C2 C3 H3 119 . . ?
C5 C4 C3 118.6(3) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 121.9(3) . . ?
C4 C5 H5 119 . . ?
C6 C5 H5 119 . . ?
C5 C6 C1 120.1(2) . . ?
C5 C6 C10 116.3(2) . . ?
C1 C6 C10 123.6(2) . . ?
C2 C7 C9 112.6(2) . . ?
C2 C7 C8 110.4(2) . . ?
C9 C7 C8 109.5(2) . . ?
C2 C7 H7 108.1 . . ?
C9 C7 H7 108.1 . . ?
C8 C7 H7 108.1 . . ?
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 C12 112.1(2) . . ?
C6 C10 C11 110.0(2) . . ?
C12 C10 C11 108.9(3) . . ?
C6 C10 H10 108.6 . . ?
C12 C10 H10 108.6 . . ?
C11 C10 H10 108.6 . . ?
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 . . ?
C22 C17 C18 117.3(2) . . ?
C22 C17 N2 121.4(2) . . ?
C18 C17 N2 121.3(2) . . ?
C19 C18 C17 120.0(2) . . ?
C19 C18 C23 116.7(2) . . ?
C17 C18 C23 123.4(2) . . ?
C20 C19 C18 122.0(3) . . ?
C20 C19 H19 119 . . ?
C18 C19 H19 119 . . ?
C21 C20 C19 118.4(3) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
C20 C21 C22 122.0(3) . . ?
C20 C21 H21 119 . . ?
C22 C21 H21 119 . . ?
C21 C22 C17 120.2(2) . . ?
C21 C22 C26 116.8(2) . . ?
C17 C22 C26 123.0(2) . . ?
C18 C23 C24 110.8(2) . . ?
C18 C23 C25 111.3(2) . . ?
C24 C23 C25 109.4(2) . . ?
C18 C23 H23 108.4 . . ?
C24 C23 H23 108.4 . . ?
C25 C23 H23 108.4 . . ?
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 111.8(3) . . ?
C22 C26 C28 111.1(2) . . ?
C27 C26 C28 109.7(3) . . ?
C22 C26 H26 108.1 . . ?
C27 C26 H26 108.1 . . ?
C28 C26 H26 108.1 . . ?
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 . . ?
C34 C29 C30 120.2(2) . . ?
C34 C29 N3 119.4(2) . . ?
C30 C29 N3 120.4(2) . . ?
C31 C30 C29 118.8(3) . . ?
C31 C30 C35 120.2(3) . . ?
C29 C30 C35 121.0(2) . . ?
C32 C31 C30 122.0(3) . . ?
C32 C31 H31 119 . . ?
C30 C31 H31 119 . . ?
C33 C32 C31 118.3(3) . . ?
C33 C32 C36 121.1(3) . . ?
C31 C32 C36 120.6(3) . . ?
C32 C33 C34 121.7(3) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C33 C34 C29 119.0(3) . . ?
C33 C34 C37 120.6(3) . . ?
C29 C34 C37 120.3(2) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 119.0(2) . . ?
C39 C38 N6 120.8(2) . . ?
C43 C38 N6 120.2(2) . . ?
C40 C39 C38 119.5(3) . . ?
C40 C39 C44 119.4(3) . . ?
C38 C39 C44 121.1(2) . . ?
C41 C40 C39 122.0(3) . . ?
C41 C40 H40 119 . . ?
C39 C40 H40 119 . . ?
C42 C41 C40 117.8(3) . . ?
C42 C41 C45 121.2(3) . . ?
C40 C41 C45 121.0(3) . . ?
C41 C42 C43 122.3(3) . . ?
C41 C42 H42 118.9 . . ?
C43 C42 H42 118.9 . . ?
C42 C43 C38 119.3(3) . . ?
C42 C43 C46 119.1(3) . . ?
C38 C43 C46 121.6(2) . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O2 C47 C48 107.8(3) . . ?
O2 C47 H47A 110.1 . . ?
C48 C47 H47A 110.1 . . ?
O2 C47 H47B 110.1 . . ?
C48 C47 H47B 110.1 . . ?
H47A C47 H47B 108.5 . . ?
O3 C48 C47 108.6(3) . . ?
O3 C48 H48A 110 . . ?
C47 C48 H48A 110 . . ?
O3 C48 H48B 110 . . ?
C47 C48 H48B 110 . . ?
H48A C48 H48B 108.4 . . ?
O3 C49 C50 108.4(3) . . ?
O3 C49 H49A 110 . . ?
C50 C49 H49A 110 . . ?
O3 C49 H49B 110 . . ?
C50 C49 H49B 110 . . ?
H49A C49 H49B 108.4 . . ?
O4 C50 C49 109.2(3) . . ?
O4 C50 H50A 109.8 . . ?
C49 C50 H50A 109.8 . . ?
O4 C50 H50B 109.8 . . ?
C49 C50 H50B 109.8 . . ?
H50A C50 H50B 108.3 . . ?
O4 C51 C52 107.7(3) . . ?
O4 C51 H51A 110.2 . . ?
C52 C51 H51A 110.2 . . ?
O4 C51 H51B 110.2 . . ?
C52 C51 H51B 110.2 . . ?
H51A C51 H51B 108.5 . . ?
O5 C52 C51 110.0(3) . . ?
O5 C52 H52A 109.7 . . ?
C51 C52 H52A 109.7 . . ?
O5 C52 H52B 109.7 . . ?
C51 C52 H52B 109.7 . . ?
H52A C52 H52B 108.2 . . ?
O5 C53 C54 108.6(3) . . ?
O5 C53 H53A 110 . . ?
C54 C53 H53A 110 . . ?
O5 C53 H53B 110 . . ?
C54 C53 H53B 110 . . ?
H53A C53 H53B 108.4 . . ?
O6 C54 C53 110.0(3) . . ?
O6 C54 H54A 109.7 . . ?
C53 C54 H54A 109.7 . . ?
O6 C54 H54B 109.7 . . ?
C53 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
O6 C55 C56 108.5(3) . . ?
O6 C55 H55A 110 . . ?
C56 C55 H55A 110 . . ?
O6 C55 H55B 110 . . ?
C56 C55 H55B 110 . . ?
H55A C55 H55B 108.4 . . ?
O7 C56 C55 109.4(3) . . ?
O7 C56 H56A 109.8 . . ?
C55 C56 H56A 109.8 . . ?
O7 C56 H56B 109.8 . . ?
C55 C56 H56B 109.8 . . ?
H56A C56 H56B 108.2 . . ?
O7 C57 C58 108.9(3) . . ?
O7 C57 H57A 109.9 . . ?
C58 C57 H57A 109.9 . . ?
O7 C57 H57B 109.9 . . ?
C58 C57 H57B 109.9 . . ?
H57A C57 H57B 108.3 . . ?
O2 C58 C57 108.0(3) . . ?
O2 C58 H58A 110.1 . . ?
C57 C58 H58A 110.1 . . ?
O2 C58 H58B 110.1 . . ?
C57 C58 H58B 110.1 . . ?
H58A C58 H58B 108.4 . . ?
C67 C66 C71 118.2(3) . . ?
C67 C66 C72 120.9(3) . . ?
C71 C66 C72 120.9(3) . . ?
C66 C67 C68 121.2(3) . . ?
C66 C67 H67 119.4 . . ?
C68 C67 H67 119.4 . . ?
C67 C68 C69 120.3(3) . . ?
C67 C68 H68 119.8 . . ?
C69 C68 H68 119.8 . . ?
C70 C69 C68 119.1(3) . . ?
C70 C69 H69 120.4 . . ?
C68 C69 H69 120.4 . . ?
C69 C70 C71 120.4(3) . . ?
C69 C70 H70 119.8 . . ?
C71 C70 H70 119.8 . . ?
C70 C71 C66 120.7(3) . . ?
C70 C71 H71 119.6 . . ?
C66 C71 H71 119.6 . . ?
C66 C72 H72A 109.5 . . ?
C66 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C66 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C60 C59 C64 118.2(7) . . ?
C60 C59 C65 119.8(7) . . ?
C64 C59 C65 121.9(7) . . ?
C59 C60 C61 120.6(6) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 H60 119.7 . . ?
C62 C61 C60 121.3(7) . . ?
C62 C61 H61 119.4 . . ?
C60 C61 H61 119.4 . . ?
C61 C62 C63 117.7(8) . . ?
C61 C62 H62 121.1 . . ?
C63 C62 H62 121.1 . . ?
C64 C63 C62 121.7(7) . . ?
C64 C63 H63 119.2 . . ?
C62 C63 H63 119.2 . . ?
C63 C64 C59 120.4(7) . . ?
C63 C64 H64 119.8 . . ?
C59 C64 H64 119.8 . . ?
C59 C65 H65A 109.5 . . ?
C59 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C59 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C59 C65 H65D 109.5 . . ?
H65A C65 H65D 141.1 . . ?
H65B C65 H65D 56.3 . . ?
H65C C65 H65D 56.3 . . ?
C59 C65 H65E 109.5 . . ?
H65A C65 H65E 56.3 . . ?
H65B C65 H65E 141.1 . . ?
H65C C65 H65E 56.3 . . ?
H65D C65 H65E 109.5 . . ?
C59 C65 H65F 109.5 . . ?
H65A C65 H65F 56.3 . . ?
H65B C65 H65F 56.3 . . ?
H65C C65 H65F 141.1 . . ?
H65D C65 H65F 109.5 . . ?
H65E C65 H65F 109.5 . . ?
C64A C59A C60A 120.0(10) . . ?
C64A C59A C65A 119.0(9) . . ?
C60A C59A C65A 121.0(9) . . ?
C59A C60A C61A 122.8(9) . . ?
C59A C60A H60A 118.6 . . ?
C61A C60A H60A 118.6 . . ?
C60A C61A C62A 117.9(8) . . ?
C60A C61A H61A 121 . . ?
C62A C61A H61A 121 . . ?
C63A C62A C61A 117.9(10) . . ?
C63A C62A H62A 121 . . ?
C61A C62A H62A 121 . . ?
C64A C63A C62A 122.3(10) . . ?
C64A C63A H63A 118.8 . . ?
C62A C63A H63A 118.8 . . ?
C59A C64A C63A 118.9(9) . . ?
C59A C64A H64A 120.6 . . ?
C63A C64A H64A 120.6 . . ?
C59A C65A H65G 109.5 . . ?
C59A C65A H65H 109.5 . . ?
H65G C65A H65H 109.5 . . ?
C59A C65A H65I 109.5 . . ?
H65G C65A H65I 109.5 . . ?
H65H C65A H65I 109.5 . . ?
C59A C65A H65J 109.5 . . ?
H65G C65A H65J 141.1 . . ?
H65H C65A H65J 56.3 . . ?
H65I C65A H65J 56.3 . . ?
C59A C65A H65K 109.5 . . ?
H65G C65A H65K 56.3 . . ?
H65H C65A H65K 141.1 . . ?
H65I C65A H65K 56.3 . . ?
H65J C65A H65K 109.5 . . ?
C59A C65A H65L 109.5 . . ?
H65G C65A H65L 56.3 . . ?
H65H C65A H65L 56.3 . . ?
H65I C65A H65L 141.1 . . ?
H65J C65A H65L 109.5 . . ?
H65K C65A H65L 109.5 . . ?

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

data_7b
_database_code_depnum_ccdc_archive 'CCDC 1863660'
_audit_update_record             
;
2018-08-23 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;

_audit_creation_date             2018-06-28T18:10:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C80 H132 In2 K2 N12 O2 Si6, 2(C7 H8)'
_chemical_formula_sum            'C94 H148 In2 K2 N12 O2 Si6'
_chemical_formula_weight         1954.62

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.0589(4)
_cell_length_b                   18.1114(6)
_cell_length_c                   18.1867(4)
_cell_angle_alpha                69.847(2)
_cell_angle_beta                 89.715(2)
_cell_angle_gamma                79.713(2)
_cell_volume                     5180.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120.00(10)
_cell_measurement_reflns_used    17773
_cell_measurement_theta_min      4.059
_cell_measurement_theta_max      73.096
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.129
_exptl_crystal_size_min          0.066
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2064
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 -9 0 0.0559
-9 -6 3 0.0543
-6 -9 3 0.0458
-7 -5 -10 0.0749
1 -10 1 0.0312
3 -7 5 0.0391
4 -10 -1 0.0349
8 -5 1 0.036
10 4 -3 0.0637
-3 -11 -7 0.047
-3 -9 3 0.0433
1 1 -11 0.0838
0 -11 -2 0.0367
-6 -10 -6 0.0523
-9 -3 -7 0.0741
-2 11 1 0.0316
7 9 7 0.0519
3 11 -1 0.0365
7 -4 5 0.0388
-3 -12 -4 0.042
-8 4 7 0.0632
8 -4 -7 0.0512
4 12 4 0.0439
5 11 3 0.0447
-1 -12 -6 0.0447
-5 -11 -1 0.0409


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.288
_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_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_T_max  0.911

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      120.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0259775
_diffrn_orient_matrix_ub_12      0.0423852
_diffrn_orient_matrix_ub_13      -0.0877385
_diffrn_orient_matrix_ub_21      0.0872398
_diffrn_orient_matrix_ub_22      -0.0176719
_diffrn_orient_matrix_ub_23      -0.021101
_diffrn_orient_matrix_ub_31      -0.0130509
_diffrn_orient_matrix_ub_32      -0.0800195
_diffrn_orient_matrix_ub_33      -0.0054105
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.1039
_diffrn_reflns_av_unetI/netI     0.1454
_diffrn_reflns_number            85510
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.5846
_diffrn_reflns_theta_max         74.1554
_diffrn_reflns_theta_full        66.4915
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9807
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 1
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 1
_reflns_number_total             18310
_reflns_number_gt                14075
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1075P)²+9.7857P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         18310
_refine_ls_number_parameters     974
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.093
_refine_ls_R_factor_gt           0.0765
_refine_ls_wR_factor_ref         0.208
_refine_ls_wR_factor_gt          0.1973
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.534
_refine_diff_density_min         -1.317
_refine_diff_density_rms         0.137

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
In In 0.0822 5.0449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
In1 In 0.07516(2) 0.27801(2) 0.35576(2) 0.02783(12) Uani 1 d . .
In2 In 0.42592(2) 0.71490(3) 0.20396(2) 0.03086(13) Uani 1 d . .
K1 K 0.15555(10) 0.58887(13) 0.29718(11) 0.0567(5) Uani 1 d . .
K2 K 0.34675(11) 0.40134(14) 0.36343(11) 0.0589(5) Uani 1 d . .
Si1 Si -0.01425(10) 0.14626(10) 0.46823(10) 0.0322(4) Uani 1 d . .
Si2 Si 0.02776(12) 0.13950(11) 0.30480(11) 0.0373(4) Uani 1 d . .
Si3 Si 0.25981(13) 0.17981(16) 0.46971(14) 0.0538(5) Uani 1 d . .
Si4 Si 0.47727(14) 0.84976(12) 0.05693(12) 0.0457(5) Uani 1 d . .
Si5 Si 0.51184(11) 0.84941(11) 0.22302(12) 0.0389(4) Uani 1 d . .
Si6 Si 0.23737(13) 0.81172(16) 0.25011(16) 0.0547(6) Uani 1 d . .
O1 O 0.0315(3) 0.1176(3) 0.4004(3) 0.0357(10) Uani 1 d . .
O2 O 0.4697(3) 0.8761(3) 0.1342(3) 0.0464(12) Uani 1 d . .
N1 N -0.0161(3) 0.2468(3) 0.4353(3) 0.0293(10) Uani 1 d . .
N2 N 0.0613(3) 0.2269(3) 0.2691(3) 0.0338(11) Uani 1 d . .
N3 N 0.1018(3) 0.3946(3) 0.3190(3) 0.0334(11) Uani 1 d . .
N4 N 0.1788(3) 0.3954(4) 0.3443(3) 0.0391(13) Uani 1 d . .
N5 N 0.2218(4) 0.3303(4) 0.3895(4) 0.0459(15) Uani 1 d . .
N6 N 0.1920(3) 0.2608(4) 0.4095(4) 0.0394(13) Uani 1 d . .
N7 N 0.4424(3) 0.7617(4) 0.0838(3) 0.0365(12) Uani 1 d . .
N8 N 0.5158(3) 0.7481(3) 0.2607(3) 0.0325(11) Uani 1 d . .
N9 N 0.3993(3) 0.5984(4) 0.2487(3) 0.0366(12) Uani 1 d . .
N10 N 0.3220(4) 0.5964(4) 0.2750(4) 0.0421(14) Uani 1 d . .
N11 N 0.2798(3) 0.6621(4) 0.2742(4) 0.0463(15) Uani 1 d . .
N12 N 0.3081(3) 0.7306(4) 0.2450(4) 0.0437(14) Uani 1 d . .
C1 C -0.0613(4) 0.3004(4) 0.4679(4) 0.0294(12) Uani 1 d . .
C2 C -0.1433(4) 0.3349(4) 0.4385(4) 0.0312(13) Uani 1 d . .
C3 C -0.1871(4) 0.3919(5) 0.4649(4) 0.0402(15) Uani 1 d . .
H3 H -0.2418 0.4119 0.4479 0.048 Uiso 1 calc . .
C4 C -0.1517(4) 0.4204(5) 0.5165(5) 0.0450(17) Uani 1 d . .
H4 H -0.1807 0.4622 0.5316 0.054 Uiso 1 calc . .
C5 C -0.0744(4) 0.3868(5) 0.5447(4) 0.0437(16) Uani 1 d . .
H5 H -0.0509 0.4049 0.581 0.052 Uiso 1 calc . .
C6 C -0.0292(4) 0.3273(4) 0.5222(4) 0.0360(14) Uani 1 d . .
C7 C -0.1834(4) 0.3133(4) 0.3767(4) 0.0386(15) Uani 1 d . .
H7 H -0.1466 0.2676 0.3686 0.046 Uiso 1 calc . .
C8 C -0.2621(4) 0.2863(5) 0.4013(5) 0.0516(19) Uani 1 d . .
H8A H -0.2528 0.2403 0.4505 0.077 Uiso 1 calc . .
H8B H -0.2843 0.2711 0.3603 0.077 Uiso 1 calc . .
H8C H -0.2997 0.3303 0.4091 0.077 Uiso 1 calc . .
C9 C -0.1983(6) 0.3819(5) 0.2983(5) 0.058(2) Uani 1 d . .
H9A H -0.2368 0.4266 0.3037 0.087 Uiso 1 calc . .
H9B H -0.2197 0.3637 0.259 0.087 Uiso 1 calc . .
H9C H -0.148 0.3996 0.2815 0.087 Uiso 1 calc . .
C10 C 0.0560(4) 0.2938(5) 0.5569(4) 0.0402(15) Uani 1 d . .
H10 H 0.0795 0.2515 0.5353 0.048 Uiso 1 calc . .
C11 C 0.0568(5) 0.2543(6) 0.6470(4) 0.0497(19) Uani 1 d . .
H11A H 0.0336 0.2946 0.6696 0.075 Uiso 1 calc . .
H11B H 0.1119 0.2315 0.6685 0.075 Uiso 1 calc . .
H11C H 0.0254 0.2116 0.6601 0.075 Uiso 1 calc . .
C12 C 0.1070(4) 0.3575(5) 0.5346(5) 0.0480(18) Uani 1 d . .
H12A H 0.1097 0.3782 0.4775 0.072 Uiso 1 calc . .
H12B H 0.1609 0.3342 0.5593 0.072 Uiso 1 calc . .
H12C H 0.0834 0.4012 0.5526 0.072 Uiso 1 calc . .
C13 C -0.1131(5) 0.1156(5) 0.4844(5) 0.0439(16) Uani 1 d . .
H13A H -0.144 0.1336 0.4341 0.066 Uiso 1 calc . .
H13B H -0.142 0.14 0.5196 0.066 Uiso 1 calc . .
H13C H -0.1055 0.0572 0.5081 0.066 Uiso 1 calc . .
C14 C 0.0472(5) 0.0889(5) 0.5625(4) 0.0465(17) Uani 1 d . .
H14A H 0.0429 0.0323 0.579 0.07 Uiso 1 calc . .
H14B H 0.0276 0.1105 0.6031 0.07 Uiso 1 calc . .
H14C H 0.1031 0.0938 0.5546 0.07 Uiso 1 calc . .
C15 C -0.0770(6) 0.1444(5) 0.2710(5) 0.054(2) Uani 1 d . .
H15A H -0.095 0.0949 0.3015 0.08 Uiso 1 calc . .
H15B H -0.079 0.1508 0.2152 0.08 Uiso 1 calc . .
H15C H -0.112 0.1901 0.2785 0.08 Uiso 1 calc . .
C16 C 0.0906(6) 0.0536(5) 0.2863(6) 0.060(2) Uani 1 d . .
H16A H 0.1464 0.0497 0.3023 0.09 Uiso 1 calc . .
H16B H 0.0861 0.0617 0.2302 0.09 Uiso 1 calc . .
H16C H 0.0726 0.004 0.3166 0.09 Uiso 1 calc . .
C17 C 0.0832(4) 0.2627(4) 0.1899(4) 0.0346(14) Uani 1 d . .
C18 C 0.0273(4) 0.3217(5) 0.1329(4) 0.0415(16) Uani 1 d . .
C19 C 0.0507(5) 0.3555(6) 0.0568(4) 0.054(2) Uani 1 d . .
H19 H 0.0139 0.396 0.0186 0.065 Uiso 1 calc . .
C20 C 0.1257(6) 0.3315(6) 0.0358(5) 0.058(2) Uani 1 d . .
H20 H 0.1393 0.3528 -0.0171 0.07 Uiso 1 calc . .
C21 C 0.1817(5) 0.2758(5) 0.0923(5) 0.0500(19) Uani 1 d . .
H21 H 0.2348 0.2625 0.0785 0.06 Uiso 1 calc . .
C22 C 0.1613(4) 0.2396(4) 0.1685(4) 0.0404(16) Uani 1 d . .
C23 C -0.0574(4) 0.3520(5) 0.1499(4) 0.0426(16) Uani 1 d . .
H23 H -0.0632 0.3269 0.2075 0.051 Uiso 1 calc . .
C24 C -0.1194(5) 0.3272(6) 0.1060(5) 0.054(2) Uani 1 d . .
H24A H -0.1168 0.3534 0.0493 0.08 Uiso 1 calc . .
H24B H -0.173 0.3434 0.1215 0.08 Uiso 1 calc . .
H24C H -0.1077 0.2689 0.1193 0.08 Uiso 1 calc . .
C25 C -0.0751(5) 0.4423(5) 0.1291(5) 0.0487(18) Uani 1 d . .
H25A H -0.0373 0.4577 0.1589 0.073 Uiso 1 calc . .
H25B H -0.1296 0.4591 0.1421 0.073 Uiso 1 calc . .
H25C H -0.0698 0.4683 0.0728 0.073 Uiso 1 calc . .
C26 C 0.2264(5) 0.1820(5) 0.2272(5) 0.0497(18) Uani 1 d . .
H26 H 0.2017 0.1572 0.2776 0.06 Uiso 1 calc . .
C27 C 0.2887(5) 0.2257(6) 0.2427(6) 0.057(2) Uani 1 d . .
H27A H 0.3108 0.2535 0.1931 0.086 Uiso 1 calc . .
H27B H 0.3316 0.187 0.2788 0.086 Uiso 1 calc . .
H27C H 0.2641 0.2647 0.2662 0.086 Uiso 1 calc . .
C28 C 0.2675(7) 0.1138(6) 0.1981(7) 0.072(3) Uani 1 d . .
H28A H 0.2274 0.0849 0.1889 0.107 Uiso 1 calc . .
H28B H 0.308 0.0767 0.2381 0.107 Uiso 1 calc . .
H28C H 0.2929 0.1371 0.1492 0.107 Uiso 1 calc . .
C29 C 0.0717(4) 0.4708(4) 0.2606(4) 0.0313(13) Uani 1 d . .
C30 C 0.0060(4) 0.5213(4) 0.2750(4) 0.0338(13) Uani 1 d . .
C31 C -0.0179(4) 0.5983(4) 0.2208(4) 0.0397(15) Uani 1 d . .
H31 H -0.0636 0.6318 0.23 0.048 Uiso 1 calc . .
C32 C 0.0232(5) 0.6279(4) 0.1535(4) 0.0419(16) Uani 1 d . .
C33 C 0.0856(4) 0.5752(4) 0.1389(4) 0.0391(15) Uani 1 d . .
H33 H 0.1124 0.5933 0.0919 0.047 Uiso 1 calc . .
C34 C 0.1105(4) 0.4970(4) 0.1899(4) 0.0343(14) Uani 1 d . .
C35 C -0.0392(5) 0.4930(5) 0.3483(5) 0.0483(18) Uani 1 d . .
H35A H -0.0818 0.5367 0.3494 0.072 Uiso 1 calc . .
H35B H -0.0025 0.4768 0.3947 0.072 Uiso 1 calc . .
H35C H -0.0624 0.4473 0.3482 0.072 Uiso 1 calc . .
C36 C -0.0016(5) 0.7124(5) 0.0989(5) 0.0531(19) Uani 1 d . .
H36A H 0.0435 0.7296 0.0683 0.08 Uiso 1 calc . .
H36B H -0.0184 0.7472 0.1293 0.08 Uiso 1 calc . .
H36C H -0.0462 0.7158 0.0633 0.08 Uiso 1 calc . .
C37 C 0.1745(4) 0.4407(4) 0.1685(4) 0.0404(15) Uani 1 d . .
H37A H 0.1865 0.4653 0.1136 0.061 Uiso 1 calc . .
H37B H 0.156 0.3906 0.1753 0.061 Uiso 1 calc . .
H37C H 0.2228 0.4292 0.2025 0.061 Uiso 1 calc . .
C38 C 0.2434(6) 0.0900(5) 0.4488(6) 0.062(2) Uani 1 d . .
H38A H 0.1863 0.0886 0.4486 0.093 Uiso 1 calc . .
H38B H 0.2723 0.0415 0.4894 0.093 Uiso 1 calc . .
H38C H 0.263 0.0924 0.3974 0.093 Uiso 1 calc . .
C39 C 0.2511(6) 0.1631(7) 0.5771(5) 0.067(3) Uani 1 d . .
H39A H 0.2609 0.2103 0.5876 0.1 Uiso 1 calc . .
H39B H 0.2904 0.1161 0.6079 0.1 Uiso 1 calc . .
H39C H 0.1973 0.1541 0.5917 0.1 Uiso 1 calc . .
C40 C 0.3653(5) 0.1962(8) 0.4501(7) 0.079(3) Uani 1 d . .
H40A H 0.3723 0.2122 0.3936 0.119 Uiso 1 calc . .
H40B H 0.4029 0.1464 0.4777 0.119 Uiso 1 calc . .
H40C H 0.3755 0.2385 0.4689 0.119 Uiso 1 calc . .
C41 C 0.4214(4) 0.7268(4) 0.0288(4) 0.0344(14) Uani 1 d . .
C42 C 0.4781(4) 0.6686(5) 0.0109(4) 0.0410(16) Uani 1 d . .
C43 C 0.4558(5) 0.6344(6) -0.0423(5) 0.053(2) Uani 1 d . .
H43 H 0.4932 0.5946 -0.0534 0.064 Uiso 1 calc . .
C44 C 0.3796(5) 0.6581(6) -0.0790(5) 0.054(2) Uani 1 d . .
H44 H 0.3656 0.6353 -0.1158 0.064 Uiso 1 calc . .
C45 C 0.3250(5) 0.7139(5) -0.0622(4) 0.0482(18) Uani 1 d . .
H45 H 0.2733 0.7297 -0.0881 0.058 Uiso 1 calc . .
C46 C 0.3427(5) 0.7492(4) -0.0074(4) 0.0422(16) Uani 1 d . .
C47 C 0.5629(4) 0.6390(5) 0.0482(5) 0.0425(16) Uani 1 d . .
H47 H 0.5688 0.6669 0.0861 0.051 Uiso 1 calc . .
C48 C 0.5789(5) 0.5512(5) 0.0932(5) 0.0494(18) Uani 1 d . .
H48A H 0.5396 0.5387 0.1329 0.074 Uiso 1 calc . .
H48B H 0.6327 0.5352 0.119 0.074 Uiso 1 calc . .
H48C H 0.5751 0.5221 0.0572 0.074 Uiso 1 calc . .
C49 C 0.6247(5) 0.6603(6) -0.0127(6) 0.062(2) Uani 1 d . .
H49A H 0.6762 0.6555 0.0138 0.093 Uiso 1 calc . .
H49B H 0.6074 0.7154 -0.0489 0.093 Uiso 1 calc . .
H49C H 0.6303 0.6236 -0.0422 0.093 Uiso 1 calc . .
C51 C 0.2154(5) 0.7584(6) 0.0603(6) 0.058(2) Uani 1 d . .
H51A H 0.1955 0.729 0.0305 0.088 Uiso 1 calc A 1
H51B H 0.1708 0.7956 0.07 0.088 Uiso 1 calc A 1
H51C H 0.241 0.7205 0.1105 0.088 Uiso 1 calc A 1
C53 C 0.5837(6) 0.8416(6) 0.0300(5) 0.060(2) Uani 1 d . .
H53A H 0.6035 0.8891 0.03 0.09 Uiso 1 calc . .
H53B H 0.5871 0.8377 -0.0224 0.09 Uiso 1 calc . .
H53C H 0.6161 0.7936 0.0682 0.09 Uiso 1 calc . .
C54 C 0.4190(8) 0.9314(5) -0.0263(6) 0.079(4) Uani 1 d . .
H54A H 0.364 0.9439 -0.0119 0.118 Uiso 1 calc . .
H54B H 0.4188 0.9145 -0.072 0.118 Uiso 1 calc . .
H54C H 0.4432 0.9791 -0.0391 0.118 Uiso 1 calc . .
C55 C 0.6108(5) 0.8810(4) 0.2194(5) 0.0453(17) Uani 1 d . .
H55A H 0.6442 0.8604 0.1842 0.068 Uiso 1 calc . .
H55B H 0.6372 0.8596 0.2722 0.068 Uiso 1 calc . .
H55C H 0.6028 0.9396 0.2001 0.068 Uiso 1 calc . .
C56 C 0.4471(6) 0.9071(6) 0.2748(6) 0.065(3) Uani 1 d . .
H56A H 0.45 0.964 0.2513 0.097 Uiso 1 calc . .
H56B H 0.4653 0.8874 0.3304 0.097 Uiso 1 calc . .
H56C H 0.3918 0.9004 0.27 0.097 Uiso 1 calc . .
C57 C 0.5626(4) 0.6945(4) 0.3290(4) 0.0347(14) Uani 1 d . .
C58 C 0.5290(4) 0.6696(5) 0.4025(4) 0.0430(16) Uani 1 d . .
C59 C 0.5741(4) 0.6116(5) 0.4670(4) 0.0472(18) Uani 1 d . .
H59 H 0.5505 0.5943 0.516 0.057 Uiso 1 calc . .
C60 C 0.6514(5) 0.5790(5) 0.4612(4) 0.0507(19) Uani 1 d . .
H60 H 0.6806 0.5382 0.5054 0.061 Uiso 1 calc . .
C61 C 0.6865(4) 0.6055(5) 0.3912(4) 0.0401(15) Uani 1 d . .
H61 H 0.7411 0.5847 0.3879 0.048 Uiso 1 calc . .
C62 C 0.6431(4) 0.6628(4) 0.3244(4) 0.0334(13) Uani 1 d . .
C63 C 0.4435(4) 0.7030(6) 0.4141(5) 0.0491(19) Uani 1 d . .
H63 H 0.4203 0.7439 0.3628 0.059 Uiso 1 calc . .
C64 C 0.4414(5) 0.7455(7) 0.4745(5) 0.060(2) Uani 1 d . .
H64A H 0.4602 0.706 0.5264 0.091 Uiso 1 calc . .
H64B H 0.3866 0.7723 0.4765 0.091 Uiso 1 calc . .
H64C H 0.4762 0.7853 0.4591 0.091 Uiso 1 calc . .
C65 C 0.3921(5) 0.6384(6) 0.4377(5) 0.057(2) Uani 1 d . .
H65A H 0.3904 0.6156 0.3962 0.085 Uiso 1 calc . .
H65B H 0.3378 0.6622 0.4454 0.085 Uiso 1 calc . .
H65C H 0.415 0.596 0.4867 0.085 Uiso 1 calc . .
C66 C 0.6850(4) 0.6835(4) 0.2480(4) 0.0373(14) Uani 1 d . .
H66 H 0.6488 0.729 0.2079 0.045 Uiso 1 calc . .
C67 C 0.7632(5) 0.7115(6) 0.2559(5) 0.055(2) Uani 1 d . .
H67A H 0.8013 0.667 0.2923 0.083 Uiso 1 calc . .
H67B H 0.7527 0.7558 0.276 0.083 Uiso 1 calc . .
H67C H 0.7857 0.7296 0.2044 0.083 Uiso 1 calc . .
C68 C 0.7002(6) 0.6144(6) 0.2181(5) 0.060(2) Uani 1 d . .
H68A H 0.7421 0.5721 0.2519 0.089 Uiso 1 calc . .
H68B H 0.7173 0.6329 0.1643 0.089 Uiso 1 calc . .
H68C H 0.6511 0.5932 0.2188 0.089 Uiso 1 calc . .
C69 C 0.4306(4) 0.5214(4) 0.2438(4) 0.0365(14) Uani 1 d . .
C70 C 0.4964(4) 0.4719(4) 0.2914(4) 0.0395(15) Uani 1 d . .
C71 C 0.5210(4) 0.3950(5) 0.2917(5) 0.0437(16) Uani 1 d . .
H71 H 0.5666 0.3622 0.3239 0.052 Uiso 1 calc . .
C72 C 0.4807(5) 0.3641(5) 0.2457(4) 0.0438(16) Uani 1 d . .
C73 C 0.4179(4) 0.4138(5) 0.1972(4) 0.0417(16) Uani 1 d . .
H73 H 0.3902 0.3939 0.1651 0.05 Uiso 1 calc . .
C74 C 0.3925(4) 0.4937(4) 0.1929(4) 0.0376(14) Uani 1 d . .
C75 C 0.5408(5) 0.5008(5) 0.3440(5) 0.0525(19) Uani 1 d . .
H75A H 0.5562 0.5516 0.313 0.079 Uiso 1 calc . .
H75B H 0.5888 0.4609 0.3683 0.079 Uiso 1 calc . .
H75C H 0.5064 0.5088 0.385 0.079 Uiso 1 calc . .
C76 C 0.5070(6) 0.2785(5) 0.2505(6) 0.058(2) Uani 1 d . .
H76A H 0.4737 0.2674 0.2133 0.087 Uiso 1 calc . .
H76B H 0.5016 0.2425 0.3039 0.087 Uiso 1 calc . .
H76C H 0.563 0.27 0.2375 0.087 Uiso 1 calc . .
C77 C 0.3289(4) 0.5479(5) 0.1318(4) 0.0430(16) Uani 1 d . .
H77A H 0.2811 0.5626 0.1575 0.064 Uiso 1 calc . .
H77B H 0.3158 0.5201 0.0972 0.064 Uiso 1 calc . .
H77C H 0.3484 0.5964 0.1008 0.064 Uiso 1 calc . .
C78 C 0.2528(5) 0.9035(6) 0.1686(6) 0.067(3) Uani 1 d . .
H78A H 0.3098 0.9056 0.1671 0.1 Uiso 1 calc . .
H78B H 0.2233 0.9511 0.1774 0.1 Uiso 1 calc . .
H78C H 0.2335 0.9019 0.1186 0.1 Uiso 1 calc . .
C79 C 0.1327(5) 0.7939(7) 0.2418(7) 0.072(3) Uani 1 d . .
H79A H 0.1282 0.7729 0.1994 0.108 Uiso 1 calc . .
H79B H 0.0947 0.8445 0.2303 0.108 Uiso 1 calc . .
H79C H 0.1208 0.7551 0.2914 0.108 Uiso 1 calc . .
C80 C 0.2428(6) 0.8295(8) 0.3442(7) 0.081(3) Uani 1 d . .
H80A H 0.232 0.7826 0.3871 0.121 Uiso 1 calc . .
H80B H 0.203 0.8767 0.3418 0.121 Uiso 1 calc . .
H80C H 0.2962 0.8386 0.3535 0.121 Uiso 1 calc . .
C50 C 0.2759(5) 0.8052(5) 0.0138(5) 0.056(2) Uani 0.41(7) d B 1
H50 H 0.3009 0.8271 0.0495 0.067 Uiso 0.41(7) calc B 1
C52 C 0.2218(16) 0.8757(10) -0.0466(18) 0.040(8) Uiso 0.41(7) d B 1
H52A H 0.1876 0.8558 -0.0758 0.06 Uiso 0.41(7) calc B 1
H52B H 0.2545 0.9093 -0.0831 0.06 Uiso 0.41(7) calc B 1
H52C H 0.1885 0.9074 -0.0199 0.06 Uiso 0.41(7) calc B 1
C50A C 0.2759(5) 0.8052(5) 0.0138(5) 0.056(2) Uani 0.59(7) d B 2
H50A H 0.2994 0.8312 0.0466 0.067 Uiso 0.59(7) calc B 2
C52A C 0.2438(18) 0.8706(10) -0.0675(14) 0.061(6) Uiso 0.59(7) d B 2
H52D H 0.2131 0.8477 -0.0968 0.092 Uiso 0.59(7) calc B 2
H52E H 0.2888 0.8889 -0.0975 0.092 Uiso 0.59(7) calc B 2
H52F H 0.2093 0.916 -0.0591 0.092 Uiso 0.59(7) calc B 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

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

 A methyl group on one of the iPr substituents is disordered and was modelled 
 over two positions. It was not possible to obtain satisfactory ellipsoids and 
 both components were refined as isotropic models.

 The asymmetric unit contains two poorly defined toluene solvate molecules that have 
 been treated as a diffuse contribution to the overall scattering without
 specific atom positions by SQUEEZE/PLATON

 Details as follows:

loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1 -0.006  0.000  0.005       974       215 ' '
   2  0.246  0.503  0.969        20         2 ' '
   3  0.754  0.497  0.031        20         2 ' '
_platon_squeeze_details

;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 N3 2.116(5) . ?
In1 N2 2.117(5) . ?
In1 N1 2.137(5) . ?
In1 N6 2.147(5) . ?
In2 N7 2.091(6) . ?
In2 N9 2.117(6) . ?
In2 N8 2.132(5) . ?
In2 N12 2.146(6) . ?
K1 N11 2.653(6) . ?
K1 N10 2.887(6) . ?
K1 C29 3.023(6) . ?
K1 C30 3.105(6) . ?
K1 C34 3.142(6) . ?
K1 C33 3.226(7) . ?
K1 C31 3.227(7) . ?
K1 N4 3.258(7) . ?
K1 C32 3.263(7) . ?
K1 C5 3.316(7) 2_566 ?
K1 C4 3.336(8) 2_566 ?
K1 K2 4.110(3) . ?
K2 N5 2.641(6) . ?
K2 N4 2.913(6) . ?
K2 C69 3.054(7) . ?
K2 C70 3.138(6) . ?
K2 C74 3.146(7) . ?
K2 C73 3.203(7) . ?
K2 C71 3.240(7) . ?
K2 C72 3.264(8) . ?
K2 N10 3.287(7) . ?
K2 C59 3.290(7) 2_666 ?
K2 C60 3.329(8) 2_666 ?
Si1 O1 1.639(5) . ?
Si1 N1 1.705(5) . ?
Si1 C13 1.859(7) . ?
Si1 C14 1.875(7) . ?
Si2 O1 1.643(5) . ?
Si2 N2 1.693(5) . ?
Si2 C16 1.856(8) . ?
Si2 C15 1.870(9) . ?
Si3 N6 1.730(6) . ?
Si3 C38 1.860(10) . ?
Si3 C39 1.880(9) . ?
Si3 C40 1.888(10) . ?
Si4 O2 1.629(6) . ?
Si4 N7 1.713(6) . ?
Si4 C54 1.848(9) . ?
Si4 C53 1.871(10) . ?
Si5 O2 1.647(5) . ?
Si5 N8 1.712(6) . ?
Si5 C56 1.859(9) . ?
Si5 C55 1.871(7) . ?
Si6 N12 1.755(6) . ?
Si6 C80 1.853(10) . ?
Si6 C78 1.866(12) . ?
Si6 C79 1.886(9) . ?
N1 C1 1.418(8) . ?
N2 C17 1.441(8) . ?
N3 N4 1.398(8) . ?
N3 C29 1.428(9) . ?
N4 N5 1.277(9) . ?
N5 N6 1.373(9) . ?
N7 C41 1.433(8) . ?
N8 C57 1.424(9) . ?
N9 N10 1.402(8) . ?
N9 C69 1.433(9) . ?
N10 N11 1.272(9) . ?
N11 N12 1.347(10) . ?
C1 C6 1.394(9) . ?
C1 C2 1.449(9) . ?
C2 C3 1.384(10) . ?
C2 C7 1.513(9) . ?
C3 C4 1.400(10) . ?
C3 H3 0.95 . ?
C4 C5 1.370(11) . ?
C4 K1 3.336(8) 2_566 ?
C4 H4 0.95 . ?
C5 C6 1.389(10) . ?
C5 K1 3.315(7) 2_566 ?
C5 H5 0.95 . ?
C6 C10 1.521(10) . ?
C7 C9 1.521(11) . ?
C7 C8 1.523(10) . ?
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 C12 1.510(10) . ?
C10 C11 1.545(10) . ?
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 1.416(11) . ?
C17 C22 1.418(10) . ?
C18 C19 1.396(10) . ?
C18 C23 1.521(11) . ?
C19 C20 1.371(13) . ?
C19 H19 0.95 . ?
C20 C21 1.393(13) . ?
C20 H20 0.95 . ?
C21 C22 1.387(10) . ?
C21 H21 0.95 . ?
C22 C26 1.513(12) . ?
C23 C25 1.518(11) . ?
C23 C24 1.545(9) . ?
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 1.514(12) . ?
C26 C28 1.559(11) . ?
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 1.399(9) . ?
C29 C34 1.415(9) . ?
C30 C31 1.392(10) . ?
C30 C35 1.513(9) . ?
C31 C32 1.397(11) . ?
C31 H31 0.95 . ?
C32 C33 1.387(11) . ?
C32 C36 1.494(11) . ?
C33 C34 1.389(10) . ?
C33 H33 0.95 . ?
C34 C37 1.503(10) . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 C42 1.422(11) . ?
C41 C46 1.424(10) . ?
C42 C43 1.402(10) . ?
C42 C47 1.525(11) . ?
C43 C44 1.388(13) . ?
C43 H43 0.95 . ?
C44 C45 1.364(13) . ?
C44 H44 0.95 . ?
C45 C46 1.414(10) . ?
C45 H45 0.95 . ?
C46 C50A 1.527(12) . ?
C46 C50 1.527(12) . ?
C47 C48 1.491(11) . ?
C47 C49 1.525(10) . ?
C47 H47 1 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C51 C50A 1.519(13) . ?
C51 C50 1.519(13) . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
C55 H55A 0.98 . ?
C55 H55B 0.98 . ?
C55 H55C 0.98 . ?
C56 H56A 0.98 . ?
C56 H56B 0.98 . ?
C56 H56C 0.98 . ?
C57 C62 1.405(9) . ?
C57 C58 1.411(10) . ?
C58 C59 1.394(11) . ?
C58 C63 1.518(10) . ?
C59 C60 1.363(12) . ?
C59 K2 3.290(7) 2_666 ?
C59 H59 0.95 . ?
C60 C61 1.374(11) . ?
C60 K2 3.329(8) 2_666 ?
C60 H60 0.95 . ?
C61 C62 1.402(10) . ?
C61 H61 0.95 . ?
C62 C66 1.519(9) . ?
C63 C65 1.530(12) . ?
C63 C64 1.541(11) . ?
C63 H63 1 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
C66 C68 1.511(11) . ?
C66 C67 1.534(10) . ?
C66 H66 1 . ?
C67 H67A 0.98 . ?
C67 H67B 0.98 . ?
C67 H67C 0.98 . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
C69 C70 1.390(10) . ?
C69 C74 1.405(10) . ?
C70 C71 1.379(11) . ?
C70 C75 1.502(10) . ?
C71 C72 1.397(11) . ?
C71 H71 0.95 . ?
C72 C73 1.362(11) . ?
C72 C76 1.506(11) . ?
C73 C74 1.409(10) . ?
C73 H73 0.95 . ?
C74 C77 1.501(10) . ?
C75 H75A 0.98 . ?
C75 H75B 0.98 . ?
C75 H75C 0.98 . ?
C76 H76A 0.98 . ?
C76 H76B 0.98 . ?
C76 H76C 0.98 . ?
C77 H77A 0.98 . ?
C77 H77B 0.98 . ?
C77 H77C 0.98 . ?
C78 H78A 0.98 . ?
C78 H78B 0.98 . ?
C78 H78C 0.98 . ?
C79 H79A 0.98 . ?
C79 H79B 0.98 . ?
C79 H79C 0.98 . ?
C80 H80A 0.98 . ?
C80 H80B 0.98 . ?
C80 H80C 0.98 . ?
C50 C52 1.520(15) . ?
C50 H50 1 . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C50A C52A 1.568(16) . ?
C50A H50A 1 . ?
C52A H52D 0.98 . ?
C52A H52E 0.98 . ?
C52A H52F 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 In1 N2 118.1(2) . . ?
N3 In1 N1 120.7(2) . . ?
N2 In1 N1 106.1(2) . . ?
N3 In1 N6 76.0(2) . . ?
N2 In1 N6 118.9(2) . . ?
N1 In1 N6 115.4(2) . . ?
N7 In2 N9 117.4(2) . . ?
N7 In2 N8 105.8(2) . . ?
N9 In2 N8 121.1(2) . . ?
N7 In2 N12 119.6(2) . . ?
N9 In2 N12 74.9(2) . . ?
N8 In2 N12 116.3(2) . . ?
N11 K1 N10 26.10(19) . . ?
N11 K1 C29 147.1(2) . . ?
N10 K1 C29 124.49(19) . . ?
N11 K1 C30 164.5(2) . . ?
N10 K1 C30 150.26(18) . . ?
C29 K1 C30 26.36(18) . . ?
N11 K1 C34 122.68(19) . . ?
N10 K1 C34 105.14(17) . . ?
C29 K1 C34 26.44(17) . . ?
C30 K1 C34 45.89(17) . . ?
N11 K1 C33 113.0(2) . . ?
N10 K1 C33 105.92(18) . . ?
C29 K1 C33 45.21(18) . . ?
C30 K1 C33 51.96(18) . . ?
C34 K1 C33 25.16(19) . . ?
N11 K1 C31 142.2(2) . . ?
N10 K1 C31 148.10(19) . . ?
C29 K1 C31 45.16(18) . . ?
C30 K1 C31 25.31(19) . . ?
C34 K1 C31 51.80(18) . . ?
C33 K1 C31 43.25(19) . . ?
N11 K1 N4 121.33(19) . . ?
N10 K1 N4 95.65(17) . . ?
C29 K1 N4 42.46(16) . . ?
C30 K1 N4 63.21(16) . . ?
C34 K1 N4 53.60(17) . . ?
C33 K1 N4 78.76(17) . . ?
C31 K1 N4 86.65(17) . . ?
N11 K1 C32 120.1(2) . . ?
N10 K1 C32 123.6(2) . . ?
C29 K1 C32 53.06(18) . . ?
C30 K1 C32 44.98(18) . . ?
C34 K1 C32 44.69(19) . . ?
C33 K1 C32 24.67(19) . . ?
C31 K1 C32 24.86(19) . . ?
N4 K1 C32 94.30(16) . . ?
N11 K1 C5 106.03(19) . 2_566 ?
N10 K1 C5 119.56(18) . 2_566 ?
C29 K1 C5 105.59(19) . 2_566 ?
C30 K1 C5 86.51(18) . 2_566 ?
C34 K1 C5 131.27(18) . 2_566 ?
C33 K1 C5 134.14(19) . 2_566 ?
C31 K1 C5 90.92(19) . 2_566 ?
N4 K1 C5 101.06(18) . 2_566 ?
C32 K1 C5 112.5(2) . 2_566 ?
N11 K1 C4 91.62(19) . 2_566 ?
N10 K1 C4 98.55(18) . 2_566 ?
C29 K1 C4 114.70(19) . 2_566 ?
C30 K1 C4 103.12(19) . 2_566 ?
C34 K1 C4 140.45(19) . 2_566 ?
C33 K1 C4 154.85(19) . 2_566 ?
C31 K1 C4 113.10(19) . 2_566 ?
N4 K1 C4 93.37(18) . 2_566 ?
C32 K1 C4 136.0(2) . 2_566 ?
C5 K1 C4 23.77(19) 2_566 2_566 ?
N11 K1 K2 77.09(16) . . ?
N10 K1 K2 52.58(14) . . ?
C29 K1 K2 84.03(14) . . ?
C30 K1 K2 107.67(14) . . ?
C34 K1 K2 81.78(14) . . ?
C33 K1 K2 101.88(15) . . ?
C31 K1 K2 129.06(14) . . ?
N4 K1 K2 44.76(10) . . ?
C32 K1 K2 125.76(14) . . ?
C5 K1 K2 109.69(16) 2_566 . ?
C4 K1 K2 88.32(14) 2_566 . ?
N5 K2 N4 26.0(2) . . ?
N5 K2 C69 146.0(2) . . ?
N4 K2 C69 123.16(19) . . ?
N5 K2 C70 164.2(2) . . ?
N4 K2 C70 148.47(19) . . ?
C69 K2 C70 25.89(19) . . ?
N5 K2 C74 122.15(19) . . ?
N4 K2 C74 104.23(18) . . ?
C69 K2 C74 26.13(18) . . ?
C70 K2 C74 45.09(18) . . ?
N5 K2 C73 112.70(19) . . ?
N4 K2 C73 105.30(18) . . ?
C69 K2 C73 45.43(19) . . ?
C70 K2 C73 51.57(18) . . ?
C74 K2 C73 25.63(19) . . ?
N5 K2 C71 143.4(2) . . ?
N4 K2 C71 147.65(19) . . ?
C69 K2 C71 44.69(19) . . ?
C70 K2 C71 24.9(2) . . ?
C74 K2 C71 51.32(19) . . ?
C73 K2 C71 43.01(19) . . ?
N5 K2 C72 120.8(2) . . ?
N4 K2 C72 123.44(19) . . ?
C69 K2 C72 52.75(19) . . ?
C70 K2 C72 44.49(19) . . ?
C74 K2 C72 44.48(19) . . ?
C73 K2 C72 24.3(2) . . ?
C71 K2 C72 24.81(19) . . ?
N5 K2 N10 120.1(2) . . ?
N4 K2 N10 94.51(17) . . ?
C69 K2 N10 42.03(17) . . ?
C70 K2 N10 62.65(18) . . ?
C74 K2 N10 52.93(17) . . ?
C73 K2 N10 78.55(18) . . ?
C71 K2 N10 85.80(17) . . ?
C72 K2 N10 93.52(18) . . ?
N5 K2 C59 108.60(19) . 2_666 ?
N4 K2 C59 121.13(18) . 2_666 ?
C69 K2 C59 103.41(19) . 2_666 ?
C70 K2 C59 85.53(18) . 2_666 ?
C74 K2 C59 129.01(19) . 2_666 ?
C73 K2 C59 133.53(19) . 2_666 ?
C71 K2 C59 90.63(19) . 2_666 ?
C72 K2 C59 112.7(2) . 2_666 ?
N10 K2 C59 98.62(19) . 2_666 ?
N5 K2 C60 93.6(2) . 2_666 ?
N4 K2 C60 99.68(18) . 2_666 ?
C69 K2 C60 112.4(2) . 2_666 ?
C70 K2 C60 102.1(2) . 2_666 ?
C74 K2 C60 137.6(2) . 2_666 ?
C73 K2 C60 153.6(2) . 2_666 ?
C71 K2 C60 112.7(2) . 2_666 ?
C72 K2 C60 136.0(2) . 2_666 ?
N10 K2 C60 91.11(19) . 2_666 ?
C59 K2 C60 23.8(2) 2_666 2_666 ?
N5 K2 K1 76.34(16) . . ?
N4 K2 K1 51.93(14) . . ?
C69 K2 K1 83.03(15) . . ?
C70 K2 K1 106.50(16) . . ?
C74 K2 K1 80.68(14) . . ?
C73 K2 K1 101.10(15) . . ?
C71 K2 K1 127.57(15) . . ?
C72 K2 K1 124.46(15) . . ?
N10 K2 K1 44.23(11) . . ?
C59 K2 K1 108.59(17) 2_666 . ?
C60 K2 K1 87.45(16) 2_666 . ?
O1 Si1 N1 103.3(2) . . ?
O1 Si1 C13 111.5(3) . . ?
N1 Si1 C13 115.7(3) . . ?
O1 Si1 C14 106.3(3) . . ?
N1 Si1 C14 114.4(3) . . ?
C13 Si1 C14 105.3(4) . . ?
O1 Si2 N2 104.6(3) . . ?
O1 Si2 C16 106.6(4) . . ?
N2 Si2 C16 115.0(3) . . ?
O1 Si2 C15 108.4(3) . . ?
N2 Si2 C15 114.8(3) . . ?
C16 Si2 C15 107.0(4) . . ?
N6 Si3 C38 107.3(4) . . ?
N6 Si3 C39 113.5(4) . . ?
C38 Si3 C39 110.2(5) . . ?
N6 Si3 C40 110.5(4) . . ?
C38 Si3 C40 110.5(5) . . ?
C39 Si3 C40 104.8(5) . . ?
O2 Si4 N7 104.7(3) . . ?
O2 Si4 C54 108.4(4) . . ?
N7 Si4 C54 114.2(3) . . ?
O2 Si4 C53 108.6(3) . . ?
N7 Si4 C53 114.6(4) . . ?
C54 Si4 C53 106.1(5) . . ?
O2 Si5 N8 103.7(3) . . ?
O2 Si5 C56 106.5(4) . . ?
N8 Si5 C56 114.6(4) . . ?
O2 Si5 C55 111.0(3) . . ?
N8 Si5 C55 114.9(3) . . ?
C56 Si5 C55 105.9(4) . . ?
N12 Si6 C80 114.3(4) . . ?
N12 Si6 C78 107.9(4) . . ?
C80 Si6 C78 108.9(5) . . ?
N12 Si6 C79 110.9(4) . . ?
C80 Si6 C79 104.2(5) . . ?
C78 Si6 C79 110.6(5) . . ?
Si1 O1 Si2 140.8(3) . . ?
Si4 O2 Si5 140.0(4) . . ?
C1 N1 Si1 124.1(4) . . ?
C1 N1 In1 123.6(4) . . ?
Si1 N1 In1 111.2(3) . . ?
C17 N2 Si2 125.4(4) . . ?
C17 N2 In1 121.6(4) . . ?
Si2 N2 In1 112.9(3) . . ?
N4 N3 C29 107.9(5) . . ?
N4 N3 In1 112.7(4) . . ?
C29 N3 In1 137.2(4) . . ?
N5 N4 N3 119.3(6) . . ?
N5 N4 K2 65.0(4) . . ?
N3 N4 K2 168.1(4) . . ?
N5 N4 K1 141.3(4) . . ?
N3 N4 K1 96.3(4) . . ?
K2 N4 K1 83.31(16) . . ?
N4 N5 N6 118.9(6) . . ?
N4 N5 K2 89.0(4) . . ?
N6 N5 K2 148.7(5) . . ?
N5 N6 Si3 111.5(4) . . ?
N5 N6 In1 112.9(4) . . ?
Si3 N6 In1 135.6(4) . . ?
C41 N7 Si4 123.3(5) . . ?
C41 N7 In2 123.4(4) . . ?
Si4 N7 In2 113.2(3) . . ?
C57 N8 Si5 125.1(4) . . ?
C57 N8 In2 123.4(4) . . ?
Si5 N8 In2 110.8(3) . . ?
N10 N9 C69 107.4(5) . . ?
N10 N9 In2 113.8(5) . . ?
C69 N9 In2 136.9(4) . . ?
N11 N10 N9 117.4(6) . . ?
N11 N10 K1 66.6(4) . . ?
N9 N10 K1 167.6(4) . . ?
N11 N10 K2 142.5(5) . . ?
N9 N10 K2 96.9(4) . . ?
K1 N10 K2 83.19(16) . . ?
N10 N11 N12 120.1(6) . . ?
N10 N11 K1 87.3(4) . . ?
N12 N11 K1 148.6(5) . . ?
N11 N12 Si6 110.4(4) . . ?
N11 N12 In2 113.7(4) . . ?
Si6 N12 In2 135.9(4) . . ?
C6 C1 N1 123.5(6) . . ?
C6 C1 C2 117.5(6) . . ?
N1 C1 C2 118.7(5) . . ?
C3 C2 C1 120.1(6) . . ?
C3 C2 C7 117.5(6) . . ?
C1 C2 C7 122.4(6) . . ?
C2 C3 C4 120.8(7) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 118.7(7) . . ?
C5 C4 K1 77.3(4) . 2_566 ?
C3 C4 K1 140.1(5) . 2_566 ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
K1 C4 H4 57.5 2_566 . ?
C4 C5 C6 122.4(7) . . ?
C4 C5 K1 78.9(4) . 2_566 ?
C6 C5 K1 139.6(5) . 2_566 ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
K1 C5 H5 53.7 2_566 . ?
C5 C6 C1 120.4(7) . . ?
C5 C6 C10 118.4(6) . . ?
C1 C6 C10 121.2(6) . . ?
C2 C7 C9 112.4(6) . . ?
C2 C7 C8 112.9(6) . . ?
C9 C7 C8 108.6(7) . . ?
C2 C7 H7 107.6 . . ?
C9 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
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 . . ?
C12 C10 C6 111.7(7) . . ?
C12 C10 C11 110.8(6) . . ?
C6 C10 C11 110.3(6) . . ?
C12 C10 H10 108 . . ?
C6 C10 H10 108 . . ?
C11 C10 H10 108 . . ?
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 . . ?
C18 C17 C22 119.5(6) . . ?
C18 C17 N2 120.5(6) . . ?
C22 C17 N2 120.0(7) . . ?
C19 C18 C17 118.9(7) . . ?
C19 C18 C23 117.3(7) . . ?
C17 C18 C23 123.7(6) . . ?
C20 C19 C18 121.4(9) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 119.8(7) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 121.0(7) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C17 119.2(8) . . ?
C21 C22 C26 117.7(7) . . ?
C17 C22 C26 122.8(6) . . ?
C25 C23 C18 112.2(6) . . ?
C25 C23 C24 109.6(6) . . ?
C18 C23 C24 111.2(7) . . ?
C25 C23 H23 107.9 . . ?
C18 C23 H23 107.9 . . ?
C24 C23 H23 107.9 . . ?
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 110.8(7) . . ?
C22 C26 C28 111.5(8) . . ?
C27 C26 C28 109.3(7) . . ?
C22 C26 H26 108.4 . . ?
C27 C26 H26 108.4 . . ?
C28 C26 H26 108.4 . . ?
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 . . ?
C30 C29 C34 119.9(6) . . ?
C30 C29 N3 119.8(6) . . ?
C34 C29 N3 120.2(6) . . ?
C30 C29 K1 80.1(3) . . ?
C34 C29 K1 81.5(3) . . ?
N3 C29 K1 106.1(4) . . ?
C31 C30 C29 119.2(6) . . ?
C31 C30 C35 120.0(6) . . ?
C29 C30 C35 120.9(6) . . ?
C31 C30 K1 82.2(4) . . ?
C29 C30 K1 73.6(3) . . ?
C35 C30 K1 114.5(5) . . ?
C30 C31 C32 122.1(7) . . ?
C30 C31 K1 72.5(4) . . ?
C32 C31 K1 79.0(4) . . ?
C30 C31 H31 119 . . ?
C32 C31 H31 119 . . ?
K1 C31 H31 120.5 . . ?
C33 C32 C31 117.3(7) . . ?
C33 C32 C36 122.1(7) . . ?
C31 C32 C36 120.5(7) . . ?
C33 C32 K1 76.2(4) . . ?
C31 C32 K1 76.1(4) . . ?
C36 C32 K1 118.9(5) . . ?
C32 C33 C34 122.8(7) . . ?
C32 C33 K1 79.2(4) . . ?
C34 C33 K1 74.0(4) . . ?
C32 C33 H33 118.6 . . ?
C34 C33 H33 118.6 . . ?
K1 C33 H33 118.9 . . ?
C33 C34 C29 118.5(6) . . ?
C33 C34 C37 120.6(6) . . ?
C29 C34 C37 120.9(6) . . ?
C33 C34 K1 80.8(4) . . ?
C29 C34 K1 72.1(3) . . ?
C37 C34 K1 119.7(4) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si3 C38 H38A 109.5 . . ?
Si3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
Si3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si3 C39 H39A 109.5 . . ?
Si3 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si3 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si3 C40 H40A 109.5 . . ?
Si3 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si3 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 119.5(6) . . ?
C42 C41 N7 120.5(6) . . ?
C46 C41 N7 120.1(6) . . ?
C43 C42 C41 119.4(7) . . ?
C43 C42 C47 117.1(7) . . ?
C41 C42 C47 123.4(6) . . ?
C44 C43 C42 120.8(8) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C45 C44 C43 120.0(7) . . ?
C45 C44 H44 120 . . ?
C43 C44 H44 120 . . ?
C44 C45 C46 122.2(7) . . ?
C44 C45 H45 118.9 . . ?
C46 C45 H45 118.9 . . ?
C45 C46 C41 118.0(7) . . ?
C45 C46 C50A 118.8(7) . . ?
C41 C46 C50A 123.0(6) . . ?
C45 C46 C50 118.8(7) . . ?
C41 C46 C50 123.0(6) . . ?
C48 C47 C42 111.9(6) . . ?
C48 C47 C49 110.4(7) . . ?
C42 C47 C49 111.6(7) . . ?
C48 C47 H47 107.5 . . ?
C42 C47 H47 107.5 . . ?
C49 C47 H47 107.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si4 C53 H53A 109.5 . . ?
Si4 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si4 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si4 C54 H54A 109.5 . . ?
Si4 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si4 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si5 C55 H55A 109.5 . . ?
Si5 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si5 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si5 C56 H56A 109.5 . . ?
Si5 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
Si5 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C62 C57 C58 118.1(6) . . ?
C62 C57 N8 120.8(6) . . ?
C58 C57 N8 121.1(6) . . ?
C59 C58 C57 119.9(7) . . ?
C59 C58 C63 118.0(7) . . ?
C57 C58 C63 122.0(7) . . ?
C60 C59 C58 121.4(7) . . ?
C60 C59 K2 79.8(4) . 2_666 ?
C58 C59 K2 138.3(6) . 2_666 ?
C60 C59 H59 119.3 . . ?
C58 C59 H59 119.3 . . ?
K2 C59 H59 54.5 2_666 . ?
C59 C60 C61 119.5(7) . . ?
C59 C60 K2 76.5(4) . 2_666 ?
C61 C60 K2 139.0(5) . 2_666 ?
C59 C60 H60 120.2 . . ?
C61 C60 H60 120.2 . . ?
K2 C60 H60 58.9 2_666 . ?
C60 C61 C62 121.1(7) . . ?
C60 C61 H61 119.5 . . ?
C62 C61 H61 119.5 . . ?
C61 C62 C57 119.8(6) . . ?
C61 C62 C66 117.4(6) . . ?
C57 C62 C66 122.7(6) . . ?
C58 C63 C65 112.1(7) . . ?
C58 C63 C64 110.5(6) . . ?
C65 C63 C64 111.0(7) . . ?
C58 C63 H63 107.7 . . ?
C65 C63 H63 107.7 . . ?
C64 C63 H63 107.7 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C68 C66 C62 111.8(6) . . ?
C68 C66 C67 110.2(7) . . ?
C62 C66 C67 111.8(6) . . ?
C68 C66 H66 107.6 . . ?
C62 C66 H66 107.6 . . ?
C67 C66 H66 107.6 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 C74 119.1(7) . . ?
C70 C69 N9 120.8(6) . . ?
C74 C69 N9 120.0(6) . . ?
C70 C69 K2 80.4(4) . . ?
C74 C69 K2 80.6(4) . . ?
N9 C69 K2 106.6(4) . . ?
C71 C70 C69 120.1(7) . . ?
C71 C70 C75 119.3(7) . . ?
C69 C70 C75 120.6(7) . . ?
C71 C70 K2 81.7(4) . . ?
C69 C70 K2 73.7(4) . . ?
C75 C70 K2 114.5(5) . . ?
C70 C71 C72 121.8(7) . . ?
C70 C71 K2 73.4(4) . . ?
C72 C71 K2 78.6(4) . . ?
C70 C71 H71 119.1 . . ?
C72 C71 H71 119.1 . . ?
K2 C71 H71 119.8 . . ?
C73 C72 C71 117.7(7) . . ?
C73 C72 C76 122.1(7) . . ?
C71 C72 C76 120.2(7) . . ?
C73 C72 K2 75.3(4) . . ?
C71 C72 K2 76.6(4) . . ?
C76 C72 K2 118.1(5) . . ?
C72 C73 C74 122.4(7) . . ?
C72 C73 K2 80.4(4) . . ?
C74 C73 K2 74.9(4) . . ?
C72 C73 H73 118.8 . . ?
C74 C73 H73 118.8 . . ?
K2 C73 H73 116.3 . . ?
C69 C74 C73 118.6(7) . . ?
C69 C74 C77 121.8(7) . . ?
C73 C74 C77 119.5(6) . . ?
C69 C74 K2 73.3(4) . . ?
C73 C74 K2 79.4(4) . . ?
C77 C74 K2 120.2(4) . . ?
C70 C75 H75A 109.5 . . ?
C70 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C70 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C72 C76 H76A 109.5 . . ?
C72 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C72 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
Si6 C78 H78A 109.5 . . ?
Si6 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
Si6 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
Si6 C79 H79A 109.5 . . ?
Si6 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
Si6 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
Si6 C80 H80A 109.5 . . ?
Si6 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
Si6 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C51 C50 C52 101.5(13) . . ?
C51 C50 C46 110.3(7) . . ?
C52 C50 C46 123.7(16) . . ?
C51 C50 H50 106.8 . . ?
C52 C50 H50 106.8 . . ?
C46 C50 H50 106.8 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C50A C46 110.3(7) . . ?
C51 C50A C52A 116.0(12) . . ?
C46 C50A C52A 103.6(15) . . ?
C51 C50A H50A 108.9 . . ?
C46 C50A H50A 108.9 . . ?
C52A C50A H50A 108.9 . . ?
C50A C52A H52D 109.5 . . ?
C50A C52A H52E 109.5 . . ?
H52D C52A H52E 109.5 . . ?
C50A C52A H52F 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?

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

data_7a-tol
_database_code_depnum_ccdc_archive 'CCDC 1863659'
_audit_update_record             
;
2018-08-23 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;

_audit_creation_date             2018-05-23T16:45:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_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

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
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'

_cell_length_a                   31.1290(8)
_cell_length_b                   12.5964(3)
_cell_length_c                   30.8350(12)
_cell_angle_alpha                90
_cell_angle_beta                 102.941(3)
_cell_angle_gamma                90
_cell_volume                     11783.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    119.97(11)
_cell_measurement_reflns_used    4581
_cell_measurement_theta_min      3.508
_cell_measurement_theta_max      26.739
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       cube
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.059
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4720
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


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.556
_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_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      119.97(11)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1712
_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_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_number            25851
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.2844
_diffrn_reflns_theta_max         25.3494
_diffrn_reflns_theta_full        25.2956
_diffrn_measured_fraction_theta_full 0.9967
_diffrn_measured_fraction_theta_max 0.9967
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_number_total             10356
_reflns_number_gt                7995
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0168P)²+80.2464P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10356
_refine_ls_number_parameters     625
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0705
_refine_ls_wR_factor_ref         0.1263
_refine_ls_wR_factor_gt          0.1175
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_restrained_S_all      1.174
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.137
_refine_diff_density_min         -1.236
_refine_diff_density_rms         0.097

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_
_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



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

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

 The toluene solvate is disordered and was modelled over two positions with
 rigid constraints on the C6-rings (AFIX66)

;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
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 . . ?

