# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_compound-1
_database_code_depnum_ccdc_archive 'CCDC 2159813'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2022-03-17 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;

_audit_creation_date             2021-11-08T15:41:48-00:00
_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         'C60 H92 Al2 K2 N4 O6 Si4, C6 H14'
_chemical_formula_sum            'C66 H106 Al2 K2 N4 O6 Si4'
_chemical_formula_weight         1296.06

#----------------------------------------------------------------------------#
#                   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                   16.3863(2)
_cell_length_b                   13.1487(2)
_cell_length_c                   34.6062(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.7646(14)
_cell_angle_gamma                90
_cell_volume                     7404.27(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    38289
_cell_measurement_theta_min      4.311
_cell_measurement_theta_max      73.218
_cell_measurement_wavelength     1.54184

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

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.342
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.109
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2792
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 0 -19 0.1323
-5 -7 -6 0.101
-4 -8 -1 0.1028
-7 2 18 0.0452
8 -3 -15 0.0563
-9 4 5 0.0895
-8 4 -10 0.1381
6 -2 -19 0.0945
1 2 21 0.1112
-2 7 14 0.107
-5 7 -4 0.1586
2 7 -11 0.1623
5 7 5 0.1263
5 2 17 0.1212
-4 -4 19 0.1375
10 3 -5 0.0802
8 4 -12 0.0997
7 -3 13 0.1453
10 -2 -9 0.0685
4 -7 -12 0.0881
-10 1 4 0.0577
-1 -2 22 0.1233
-10 1 10 0.0361
-3 1 -21 0.1375


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

_exptl_absorpt_coefficient_mu    2.359
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
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  0.389
_exptl_absorpt_correction_T_max  1

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

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      150.00(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      -0.072512
_diffrn_orient_matrix_ub_12      0.0486138
_diffrn_orient_matrix_ub_13      0.0178162
_diffrn_orient_matrix_ub_21      0.0458163
_diffrn_orient_matrix_ub_22      0.1025269
_diffrn_orient_matrix_ub_23      0.0032804
_diffrn_orient_matrix_ub_31      -0.0399376
_diffrn_orient_matrix_ub_32      0.0292219
_diffrn_orient_matrix_ub_33      -0.0410297
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_number            98397
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         3.514
_diffrn_reflns_theta_max         73.6046
_diffrn_reflns_theta_full        74.0807
_diffrn_measured_fraction_theta_full 0.9826
_diffrn_measured_fraction_theta_max 0.9922
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.992
_reflns_number_total             14834
_reflns_number_gt                13095
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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)+(0.0751P)²+3.7604P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         14834
_refine_ls_number_parameters     760
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.135
_refine_ls_wR_factor_gt          0.1295
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.606
_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'
Al Al 0.213 0.2455 '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 0.52103(3) 0.48847(4) 0.19085(2) 0.04129(12) Uani 1 d . .
K2 K 0.43571(3) 0.61401(4) 0.00718(2) 0.04533(12) Uani 1 d . .
Si1 Si 0.17433(3) 0.40318(5) 0.14362(2) 0.03984(14) Uani 1 d . .
Si2 Si 0.20146(4) 0.18788(5) 0.11326(2) 0.04767(16) Uani 1 d . .
Si3 Si 0.86593(3) 0.56054(4) 0.15302(2) 0.03533(13) Uani 1 d . .
Si4 Si 0.86756(3) 0.34211(4) 0.12586(2) 0.03332(12) Uani 1 d . .
Al1 Al 0.34183(3) 0.34031(4) 0.12085(2) 0.02613(12) Uani 1 d . .
Al2 Al 0.70331(3) 0.45750(4) 0.11794(2) 0.02495(11) Uani 1 d . .
O1 O 0.16079(10) 0.30051(17) 0.11832(7) 0.0710(6) Uani 1 d . .
O2 O 0.90539(9) 0.44973(12) 0.14430(5) 0.0412(3) Uani 1 d . .
N1 N 0.27959(10) 0.41512(13) 0.15194(5) 0.0315(3) Uani 1 d . .
N2 N 0.30394(9) 0.21104(12) 0.11004(5) 0.0307(3) Uani 1 d . .
N3 N 0.76159(9) 0.54232(12) 0.15354(4) 0.0285(3) Uani 1 d . .
N4 N 0.77522(9) 0.37035(12) 0.09866(4) 0.0280(3) Uani 1 d . .
C1 C 0.31793(12) 0.48286(16) 0.18104(5) 0.0322(4) Uani 1 d . .
C2 C 0.33410(13) 0.58548(16) 0.17258(6) 0.0368(4) Uani 1 d . .
C3 C 0.37099(15) 0.64895(17) 0.20205(7) 0.0434(5) Uani 1 d . .
H3 H 0.3817 0.7179 0.1962 0.052 Uiso 1 calc . .
C4 C 0.39211(15) 0.61367(19) 0.23944(7) 0.0465(5) Uani 1 d . .
H4 H 0.4166 0.658 0.2592 0.056 Uiso 1 calc . .
C5 C 0.37730(14) 0.51332(19) 0.24783(6) 0.0435(5) Uani 1 d . .
H5 H 0.3919 0.4891 0.2736 0.052 Uiso 1 calc . .
C6 C 0.34130(12) 0.44633(17) 0.21941(6) 0.0363(4) Uani 1 d . .
C7 C 0.31331(15) 0.63150(17) 0.13215(6) 0.0419(5) Uani 1 d . .
H7 H 0.2884 0.5771 0.1143 0.05 Uiso 1 calc . .
C8 C 0.25100(19) 0.7189(2) 0.13237(8) 0.0610(7) Uani 1 d . .
H8C H 0.2771 0.7769 0.1467 0.092 Uiso 1 calc . .
H8B H 0.2038 0.6961 0.145 0.092 Uiso 1 calc . .
H8A H 0.2324 0.7393 0.1055 0.092 Uiso 1 calc . .
C9 C 0.39101(17) 0.67029(19) 0.11634(7) 0.0498(5) Uani 1 d . .
H9C H 0.4305 0.6144 0.1159 0.075 Uiso 1 calc . .
H9B H 0.4155 0.725 0.1331 0.075 Uiso 1 calc . .
H9A H 0.3767 0.6963 0.0899 0.075 Uiso 1 calc . .
C10 C 0.33176(15) 0.33604(18) 0.23064(6) 0.0430(5) Uani 1 d . .
H10 H 0.2992 0.3005 0.2084 0.052 Uiso 1 calc . .
C11 C 0.2868(2) 0.3227(3) 0.26679(8) 0.0642(7) Uani 1 d . .
H11C H 0.2345 0.3596 0.2631 0.096 Uiso 1 calc . .
H11B H 0.321 0.3498 0.2896 0.096 Uiso 1 calc . .
H11A H 0.2764 0.2503 0.2707 0.096 Uiso 1 calc . .
C12 C 0.41596(18) 0.2855(2) 0.23777(8) 0.0565(6) Uani 1 d . .
H12C H 0.4491 0.3195 0.2594 0.085 Uiso 1 calc . .
H12B H 0.4437 0.2909 0.2143 0.085 Uiso 1 calc . .
H12A H 0.4092 0.2136 0.2442 0.085 Uiso 1 calc . .
C13 C 0.12425(18) 0.3950(4) 0.18879(10) 0.0841(12) Uani 1 d . .
H13C H 0.1399 0.331 0.2022 0.126 Uiso 1 calc . .
H13B H 0.0644 0.3971 0.1822 0.126 Uiso 1 calc . .
H13A H 0.1419 0.4524 0.2058 0.126 Uiso 1 calc . .
C14 C 0.1196(2) 0.5052(3) 0.11374(14) 0.0988(15) Uani 1 d . .
H14A H 0.1459 0.5153 0.09 0.148 Uiso 1 calc . .
H14B H 0.1221 0.5686 0.1287 0.148 Uiso 1 calc . .
H14C H 0.0621 0.4855 0.1068 0.148 Uiso 1 calc . .
C15 C 0.1816(2) 0.1074(3) 0.15451(12) 0.0915(12) Uani 1 d . .
H15C H 0.1226 0.1068 0.1568 0.137 Uiso 1 calc . .
H15B H 0.2114 0.1345 0.1785 0.137 Uiso 1 calc . .
H15A H 0.2003 0.0379 0.1502 0.137 Uiso 1 calc . .
C16 C 0.14526(17) 0.1331(3) 0.06833(11) 0.0762(10) Uani 1 d . .
H16C H 0.1453 0.182 0.047 0.114 Uiso 1 calc . .
H16B H 0.0885 0.1183 0.0727 0.114 Uiso 1 calc . .
H16A H 0.1723 0.0701 0.0616 0.114 Uiso 1 calc . .
C17 C 0.35105(11) 0.12858(14) 0.09662(6) 0.0302(4) Uani 1 d . .
C18 C 0.39156(13) 0.05823(16) 0.12340(6) 0.0373(4) Uani 1 d . .
C19 C 0.42864(16) -0.02721(17) 0.10947(7) 0.0459(5) Uani 1 d . .
H19 H 0.4535 -0.0755 0.1276 0.055 Uiso 1 calc . .
C20 C 0.43066(16) -0.04433(16) 0.07039(7) 0.0472(5) Uani 1 d . .
H20 H 0.455 -0.1042 0.0615 0.057 Uiso 1 calc . .
C21 C 0.39620(15) 0.02803(16) 0.04428(7) 0.0420(5) Uani 1 d . .
H21 H 0.3996 0.0187 0.0173 0.05 Uiso 1 calc . .
C22 C 0.35677(13) 0.11401(15) 0.05652(6) 0.0345(4) Uani 1 d . .
C23 C 0.40169(16) 0.07522(19) 0.16711(6) 0.0473(5) Uani 1 d . .
H23 H 0.3664 0.1341 0.1729 0.057 Uiso 1 calc . .
C24 C 0.3765(3) -0.0169(3) 0.18986(10) 0.0828(11) Uani 1 d . .
H24C H 0.4156 -0.0725 0.1877 0.124 Uiso 1 calc . .
H24B H 0.3213 -0.0389 0.1792 0.124 Uiso 1 calc . .
H24A H 0.3765 0.0016 0.2173 0.124 Uiso 1 calc . .
C25 C 0.49192(17) 0.1030(2) 0.18040(7) 0.0557(6) Uani 1 d . .
H25C H 0.5058 0.1664 0.1678 0.084 Uiso 1 calc . .
H25B H 0.5278 0.0483 0.1732 0.084 Uiso 1 calc . .
H25A H 0.4996 0.112 0.2087 0.084 Uiso 1 calc . .
C26 C 0.32734(15) 0.19219(16) 0.02564(6) 0.0404(5) Uani 1 d . .
H26 H 0.2941 0.2446 0.0377 0.048 Uiso 1 calc . .
C27 C 0.27375(19) 0.1458(2) -0.00937(7) 0.0584(7) Uani 1 d . .
H27C H 0.2274 0.1094 -0.0003 0.088 Uiso 1 calc . .
H27B H 0.3067 0.0984 -0.0229 0.088 Uiso 1 calc . .
H27A H 0.2529 0.2002 -0.0273 0.088 Uiso 1 calc . .
C28 C 0.40243(17) 0.24501(19) 0.01173(7) 0.0485(5) Uani 1 d . .
H28C H 0.4343 0.1953 -0.0013 0.073 Uiso 1 calc . .
H28B H 0.4369 0.2737 0.0342 0.073 Uiso 1 calc . .
H28A H 0.3839 0.2996 -0.0065 0.073 Uiso 1 calc . .
C29 C 0.71274(11) 0.59608(14) 0.17840(5) 0.0289(4) Uani 1 d . .
C30 C 0.70691(12) 0.56205(15) 0.21690(5) 0.0323(4) Uani 1 d . .
C31 C 0.65576(14) 0.61347(16) 0.23962(6) 0.0372(4) Uani 1 d . .
H31 H 0.6534 0.5918 0.2657 0.045 Uiso 1 calc . .
C32 C 0.60822(14) 0.69535(16) 0.22540(6) 0.0390(4) Uani 1 d . .
H32 H 0.5725 0.7282 0.2412 0.047 Uiso 1 calc . .
C33 C 0.61365(13) 0.72857(15) 0.18790(6) 0.0367(4) Uani 1 d . .
H33 H 0.5808 0.7843 0.1779 0.044 Uiso 1 calc . .
C34 C 0.66647(12) 0.68188(14) 0.16426(5) 0.0313(4) Uani 1 d . .
C35 C 0.75446(14) 0.47005(17) 0.23409(6) 0.0408(5) Uani 1 d . .
H35 H 0.7966 0.4522 0.2165 0.049 Uiso 1 calc . .
C36 C 0.69786(17) 0.37772(18) 0.23619(7) 0.0504(6) Uani 1 d . .
H36C H 0.6727 0.3601 0.2099 0.076 Uiso 1 calc . .
H36B H 0.6547 0.3942 0.2525 0.076 Uiso 1 calc . .
H36A H 0.73 0.3198 0.2475 0.076 Uiso 1 calc . .
C37 C 0.79968(19) 0.4933(2) 0.27459(7) 0.0602(7) Uani 1 d . .
H37C H 0.7595 0.5038 0.293 0.09 Uiso 1 calc . .
H37B H 0.8329 0.5548 0.2733 0.09 Uiso 1 calc . .
H37A H 0.8355 0.4359 0.2833 0.09 Uiso 1 calc . .
C38 C 0.67788(14) 0.73034(16) 0.12546(6) 0.0388(4) Uani 1 d . .
H38 H 0.7059 0.6796 0.11 0.047 Uiso 1 calc . .
C39 C 0.59803(19) 0.7608(3) 0.10152(7) 0.0657(8) Uani 1 d . .
H39C H 0.5708 0.8135 0.1154 0.099 Uiso 1 calc . .
H39B H 0.562 0.7013 0.0975 0.099 Uiso 1 calc . .
H39A H 0.6097 0.7873 0.0763 0.099 Uiso 1 calc . .
C40 C 0.7352(2) 0.8223(2) 0.13296(9) 0.0670(8) Uani 1 d . .
H40C H 0.7836 0.8027 0.1508 0.1 Uiso 1 calc . .
H40B H 0.7061 0.8774 0.1446 0.1 Uiso 1 calc . .
H40A H 0.7527 0.8454 0.1083 0.1 Uiso 1 calc . .
C41 C 0.91710(16) 0.6100(2) 0.20009(8) 0.0568(7) Uani 1 d . .
H41C H 0.9732 0.6315 0.1969 0.085 Uiso 1 calc . .
H41B H 0.919 0.5563 0.2198 0.085 Uiso 1 calc . .
H41A H 0.8861 0.6682 0.2084 0.085 Uiso 1 calc . .
C42 C 0.89245(17) 0.6473(2) 0.11359(8) 0.0554(6) Uani 1 d . .
H42C H 0.8567 0.6326 0.0895 0.083 Uiso 1 calc . .
H42B H 0.9499 0.6368 0.1094 0.083 Uiso 1 calc . .
H42A H 0.8846 0.7181 0.1212 0.083 Uiso 1 calc . .
C43 C 0.85568(19) 0.2584(2) 0.16831(7) 0.0559(6) Uani 1 d . .
H43C H 0.8141 0.2872 0.1833 0.084 Uiso 1 calc . .
H43B H 0.9083 0.2536 0.1849 0.084 Uiso 1 calc . .
H43A H 0.8384 0.1905 0.159 0.084 Uiso 1 calc . .
C44 C 0.94100(14) 0.2822(2) 0.09589(8) 0.0500(6) Uani 1 d . .
H44C H 0.9929 0.2683 0.1122 0.075 Uiso 1 calc . .
H44B H 0.9512 0.3284 0.0747 0.075 Uiso 1 calc . .
H44A H 0.9178 0.2183 0.0849 0.075 Uiso 1 calc . .
C45 C 0.75346(11) 0.32587(14) 0.06111(5) 0.0280(3) Uani 1 d . .
C46 C 0.70746(12) 0.23506(15) 0.05692(6) 0.0341(4) Uani 1 d . .
C47 C 0.68941(15) 0.19203(17) 0.02008(7) 0.0435(5) Uani 1 d . .
H47 H 0.6593 0.1302 0.0174 0.052 Uiso 1 calc . .
C48 C 0.71437(17) 0.23733(19) -0.01261(7) 0.0493(6) Uani 1 d . .
H48 H 0.7021 0.2066 -0.0375 0.059 Uiso 1 calc . .
C49 C 0.75736(15) 0.32772(19) -0.00874(6) 0.0453(5) Uani 1 d . .
H49 H 0.7733 0.3597 -0.0313 0.054 Uiso 1 calc . .
C50 C 0.77791(12) 0.37317(16) 0.02745(6) 0.0344(4) Uani 1 d . .
C51 C 0.68134(17) 0.17960(17) 0.09182(7) 0.0464(5) Uani 1 d . .
H51 H 0.6946 0.2244 0.1151 0.056 Uiso 1 calc . .
C52 C 0.5895(2) 0.1594(3) 0.08752(11) 0.0862(11) Uani 1 d . .
H52C H 0.5742 0.1171 0.0645 0.129 Uiso 1 calc . .
H52B H 0.5597 0.2241 0.0846 0.129 Uiso 1 calc . .
H52A H 0.5751 0.1239 0.1107 0.129 Uiso 1 calc . .
C53 C 0.7311(3) 0.0821(2) 0.09908(10) 0.0838(12) Uani 1 d . .
H53C H 0.7896 0.0972 0.0989 0.126 Uiso 1 calc . .
H53B H 0.7135 0.0326 0.0786 0.126 Uiso 1 calc . .
H53A H 0.7221 0.0538 0.1244 0.126 Uiso 1 calc . .
C54 C 0.82580(13) 0.47207(18) 0.03037(7) 0.0404(5) Uani 1 d . .
H54 H 0.8478 0.4814 0.0583 0.048 Uiso 1 calc . .
C55 C 0.76953(16) 0.5619(2) 0.01896(8) 0.0542(6) Uani 1 d . .
H55C H 0.7263 0.565 0.0362 0.081 Uiso 1 calc . .
H55B H 0.7445 0.5536 -0.008 0.081 Uiso 1 calc . .
H55A H 0.8016 0.625 0.0213 0.081 Uiso 1 calc . .
C56 C 0.8992(2) 0.4723(3) 0.00704(12) 0.0779(10) Uani 1 d . .
H56C H 0.8796 0.4748 -0.0208 0.117 Uiso 1 calc . .
H56B H 0.9315 0.4103 0.0128 0.117 Uiso 1 calc . .
H56A H 0.9335 0.5319 0.0142 0.117 Uiso 1 calc . .
O1A O 0.39267(10) 0.47484(13) 0.05210(4) 0.0446(4) Uani 1 d . .
O2A O 0.45017(8) 0.35231(10) 0.13980(4) 0.0289(3) Uani 1 d . .
O3A O 0.61435(8) 0.41020(10) 0.13926(4) 0.0295(3) Uani 1 d . .
O4A O 0.56881(9) 0.52592(13) 0.04885(4) 0.0420(3) Uani 1 d . .
C1A C 0.39766(11) 0.42246(14) 0.08148(5) 0.0298(4) Uani 1 d . .
C2A C 0.47520(11) 0.40645(14) 0.10929(5) 0.0281(3) Uani 1 d . .
C3A C 0.55506(11) 0.43474(14) 0.10898(5) 0.0275(3) Uani 1 d . .
C4A C 0.59974(11) 0.48997(14) 0.08023(5) 0.0293(4) Uani 1 d . .
C1S C -0.0568(4) -0.0290(5) 0.16975(19) 0.134(2) Uiso 1 d . .
H1S1 H -0.0405 -0.04 0.1976 0.201 Uiso 1 calc . .
H1S2 H -0.051 0.0432 0.1637 0.201 Uiso 1 calc . .
H1S3 H -0.1141 -0.0498 0.1631 0.201 Uiso 1 calc . .
C2S C -0.0065(4) -0.0865(5) 0.14831(16) 0.1190(17) Uiso 1 d . .
H2S1 H -0.0117 -0.16 0.1537 0.143 Uiso 1 calc A 1
H2S2 H 0.0518 -0.0663 0.1543 0.143 Uiso 1 calc A 1
C3S C -0.0360(5) -0.0641(6) 0.10932(19) 0.0916(18) Uiso 0.707(10) d B 1
H3S1 H -0.0336 0.01 0.1045 0.11 Uiso 0.707(10) calc B 1
H3S2 H -0.0936 -0.0871 0.1032 0.11 Uiso 0.707(10) calc B 1
C5S C -0.0017(6) -0.1162(7) 0.0426(2) 0.123(3) Uiso 0.707(10) d B 1
H5S1 H -0.0091 -0.0433 0.0359 0.148 Uiso 0.707(10) calc B 1
H5S2 H -0.0561 -0.1492 0.0368 0.148 Uiso 0.707(10) calc B 1
C3T C -0.0028(7) -0.0949(8) 0.1033(3) 0.052(3) Uiso 0.293(10) d B 2
H3T1 H -0.0608 -0.1123 0.0945 0.062 Uiso 0.293(10) calc B 2
H3T2 H 0.0016 -0.022 0.0967 0.062 Uiso 0.293(10) calc B 2
C5T C 0.0635(14) -0.1738(16) 0.0493(6) 0.121(7) Uiso 0.293(10) d B 2
H5T1 H 0.123 -0.1642 0.0572 0.146 Uiso 0.293(10) calc B 2
H5T2 H 0.0535 -0.2474 0.0526 0.146 Uiso 0.293(10) calc B 2
C4S C 0.0221(4) -0.1233(5) 0.08361(18) 0.1256(18) Uiso 1 d . .
H4S1 H 0.0787 -0.0964 0.0895 0.151 Uiso 1 calc B 1
H4S2 H 0.0233 -0.1959 0.0912 0.151 Uiso 1 calc B 1
C6S C 0.0567(7) -0.1630(8) 0.0149(3) 0.239(5) Uiso 1 d . .
H6S1 H 0.0331 -0.1529 -0.0122 0.359 Uiso 1 calc B 1
H6S2 H 0.1104 -0.1296 0.0193 0.359 Uiso 1 calc B 1
H6S3 H 0.0633 -0.2359 0.0202 0.359 Uiso 1 calc B 1



#----------------------------------------------------------------------------#
#                   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 asymmetric unit contains a poorly resolved hexane solvate molecule. This
 was modelled with two of the methylene units disordered over two positions 
 and all of the carbon atoms 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
K1 O2A 2.6817(13) . ?
K1 O3A 2.6885(14) . ?
K1 C2A 3.0321(18) . ?
K1 C3A 3.0348(18) . ?
K1 C31 3.090(2) . ?
K1 C30 3.2216(19) . ?
K1 C32 3.235(2) . ?
K1 C5 3.261(2) . ?
K1 C6 3.262(2) . ?
K1 C4 3.292(2) . ?
K1 C3 3.297(2) . ?
K1 C1 3.3062(19) . ?
K2 O1A 2.5535(16) . ?
K2 O4A 2.6681(18) 3_665 ?
K2 O4A 2.7270(15) . ?
K2 C48 3.164(3) 3_665 ?
K2 C49 3.262(3) 3_665 ?
K2 C4A 3.3082(19) 3_665 ?
K2 C47 3.338(2) 3_665 ?
K2 C28 3.363(3) 3_665 ?
K2 K2 3.7312(11) 3_665 ?
Si1 O1 1.6101(19) . ?
Si1 N1 1.7220(16) . ?
Si1 C13 1.852(3) . ?
Si1 C14 1.859(3) . ?
Si2 O1 1.642(2) . ?
Si2 N2 1.7231(16) . ?
Si2 C15 1.837(4) . ?
Si2 C16 1.856(3) . ?
Si3 O2 1.6365(16) . ?
Si3 N3 1.7287(16) . ?
Si3 C41 1.859(2) . ?
Si3 C42 1.868(3) . ?
Si4 O2 1.6433(15) . ?
Si4 N4 1.7256(15) . ?
Si4 C44 1.854(2) . ?
Si4 C43 1.864(3) . ?
Al1 O2A 1.8255(13) . ?
Al1 N2 1.8329(16) . ?
Al1 N1 1.8503(17) . ?
Al1 C1A 2.038(2) . ?
Al1 C2A 2.4288(19) . ?
Al2 O3A 1.8192(14) . ?
Al2 N4 1.8255(16) . ?
Al2 N3 1.8430(16) . ?
Al2 C4A 2.0599(19) . ?
Al2 C3A 2.4309(19) . ?
N1 C1 1.433(2) . ?
N2 C17 1.439(2) . ?
N3 C29 1.429(2) . ?
N4 C45 1.431(2) . ?
C1 C2 1.412(3) . ?
C1 C6 1.422(3) . ?
C2 C3 1.399(3) . ?
C2 C7 1.526(3) . ?
C3 C4 1.380(3) . ?
C3 H3 0.95 . ?
C4 C5 1.379(4) . ?
C4 H4 0.95 . ?
C5 C6 1.398(3) . ?
C5 H5 0.95 . ?
C6 C10 1.514(3) . ?
C7 C9 1.531(4) . ?
C7 C8 1.538(3) . ?
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 1.525(4) . ?
C10 C11 1.534(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 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 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 1.418(3) . ?
C18 C19 1.390(3) . ?
C18 C23 1.519(3) . ?
C19 C20 1.375(4) . ?
C19 H19 0.95 . ?
C20 C21 1.386(3) . ?
C20 H20 0.95 . ?
C21 C22 1.393(3) . ?
C21 H21 0.95 . ?
C22 C26 1.520(3) . ?
C23 C24 1.528(4) . ?
C23 C25 1.540(4) . ?
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 1.536(3) . ?
C26 C28 1.539(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 1.414(3) . ?
C29 C30 1.419(3) . ?
C30 C31 1.390(3) . ?
C30 C35 1.522(3) . ?
C31 C32 1.385(3) . ?
C31 H31 0.95 . ?
C32 C33 1.382(3) . ?
C32 H32 0.95 . ?
C33 C34 1.401(3) . ?
C33 H33 0.95 . ?
C34 C38 1.518(3) . ?
C35 C36 1.535(3) . ?
C35 C37 1.537(3) . ?
C35 H35 1 . ?
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 C39 1.518(3) . ?
C38 C40 1.534(4) . ?
C38 H38 1 . ?
C39 H39C 0.98 . ?
C39 H39B 0.98 . ?
C39 H39A 0.98 . ?
C40 H40C 0.98 . ?
C40 H40B 0.98 . ?
C40 H40A 0.98 . ?
C41 H41C 0.98 . ?
C41 H41B 0.98 . ?
C41 H41A 0.98 . ?
C42 H42C 0.98 . ?
C42 H42B 0.98 . ?
C42 H42A 0.98 . ?
C43 H43C 0.98 . ?
C43 H43B 0.98 . ?
C43 H43A 0.98 . ?
C44 H44C 0.98 . ?
C44 H44B 0.98 . ?
C44 H44A 0.98 . ?
C45 C46 1.410(3) . ?
C45 C50 1.419(3) . ?
C46 C47 1.394(3) . ?
C46 C51 1.515(3) . ?
C47 C48 1.382(4) . ?
C47 K2 3.338(2) 3_665 ?
C47 H47 0.95 . ?
C48 C49 1.380(4) . ?
C48 K2 3.164(3) 3_665 ?
C48 H48 0.95 . ?
C49 C50 1.393(3) . ?
C49 K2 3.262(3) 3_665 ?
C49 H49 0.95 . ?
C50 C54 1.516(3) . ?
C51 C52 1.519(4) . ?
C51 C53 1.524(4) . ?
C51 H51 1 . ?
C52 H52C 0.98 . ?
C52 H52B 0.98 . ?
C52 H52A 0.98 . ?
C53 H53C 0.98 . ?
C53 H53B 0.98 . ?
C53 H53A 0.98 . ?
C54 C55 1.522(3) . ?
C54 C56 1.525(3) . ?
C54 H54 1 . ?
C55 H55C 0.98 . ?
C55 H55B 0.98 . ?
C55 H55A 0.98 . ?
C56 H56C 0.98 . ?
C56 H56B 0.98 . ?
C56 H56A 0.98 . ?
O1A C1A 1.223(2) . ?
O2A C2A 1.375(2) . ?
O3A C3A 1.381(2) . ?
O4A C4A 1.237(2) . ?
O4A K2 2.6679(18) 3_665 ?
C1A C2A 1.516(2) . ?
C2A C3A 1.362(3) . ?
C3A C4A 1.492(3) . ?
C4A K2 3.3082(19) 3_665 ?
C1S C2S 1.394(8) . ?
C1S H1S1 0.98 . ?
C1S H1S2 0.98 . ?
C1S H1S3 0.98 . ?
C2S C3S 1.410(8) . ?
C2S C3T 1.571(11) . ?
C2S H2S1 0.99 . ?
C2S H2S2 0.99 . ?
C3S C4S 1.582(10) . ?
C3S H3S1 0.99 . ?
C3S H3S2 0.99 . ?
C5S C4S 1.431(9) . ?
C5S C6S 1.558(13) . ?
C5S H5S1 0.99 . ?
C5S H5S2 0.99 . ?
C3T C4S 0.913(11) . ?
C3T H3T1 0.99 . ?
C3T H3T2 0.99 . ?
C5T C6S 1.19(2) . ?
C5T C4S 1.58(2) . ?
C5T H5T1 0.99 . ?
C5T H5T2 0.99 . ?
C4S H4S1 0.99 . ?
C4S H4S2 0.99 . ?
C6S H6S1 0.98 . ?
C6S H6S2 0.98 . ?
C6S H6S3 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
O2A K1 O3A 62.81(4) . . ?
O2A K1 C2A 26.97(4) . . ?
O3A K1 C2A 48.97(4) . . ?
O2A K1 C3A 48.88(4) . . ?
O3A K1 C3A 27.06(4) . . ?
C2A K1 C3A 25.94(5) . . ?
O2A K1 C31 160.24(5) . . ?
O3A K1 C31 98.09(5) . . ?
C2A K1 C31 141.30(5) . . ?
C3A K1 C31 115.84(5) . . ?
O2A K1 C30 134.96(5) . . ?
O3A K1 C30 73.01(5) . . ?
C2A K1 C30 119.31(5) . . ?
C3A K1 C30 93.41(5) . . ?
C31 K1 C30 25.34(5) . . ?
O2A K1 C32 160.53(5) . . ?
O3A K1 C32 107.83(5) . . ?
C2A K1 C32 133.88(5) . . ?
C3A K1 C32 114.77(5) . . ?
C31 K1 C32 25.16(6) . . ?
C30 K1 C32 44.14(5) . . ?
O2A K1 C5 100.23(5) . . ?
O3A K1 C5 161.37(5) . . ?
C2A K1 C5 118.76(5) . . ?
C3A K1 C5 144.39(5) . . ?
C31 K1 C5 97.87(6) . . ?
C30 K1 C5 121.81(5) . . ?
C32 K1 C5 90.65(6) . . ?
O2A K1 C6 75.52(5) . . ?
O3A K1 C6 137.78(5) . . ?
C2A K1 C6 95.06(5) . . ?
C3A K1 C6 120.99(5) . . ?
C31 K1 C6 122.50(5) . . ?
C30 K1 C6 145.46(5) . . ?
C32 K1 C6 113.95(6) . . ?
C5 K1 C6 24.75(5) . . ?
O2A K1 C4 114.60(5) . . ?
O3A K1 C4 168.53(6) . . ?
C2A K1 C4 123.36(6) . . ?
C3A K1 C4 142.45(6) . . ?
C31 K1 C4 85.13(6) . . ?
C30 K1 C4 110.45(6) . . ?
C32 K1 C4 70.90(6) . . ?
C5 K1 C4 24.28(6) . . ?
C6 K1 C4 43.42(6) . . ?
O2A K1 C3 103.51(5) . . ?
O3A K1 C3 144.42(5) . . ?
C2A K1 C3 103.33(5) . . ?
C3A K1 C3 118.70(5) . . ?
C31 K1 C3 95.17(6) . . ?
C30 K1 C3 117.93(6) . . ?
C32 K1 C3 73.83(6) . . ?
C5 K1 C3 42.54(6) . . ?
C6 K1 C3 50.27(6) . . ?
C4 K1 C3 24.18(6) . . ?
O2A K1 C1 64.21(4) . . ?
O3A K1 C1 124.59(4) . . ?
C2A K1 C1 76.14(5) . . ?
C3A K1 C1 101.09(5) . . ?
C31 K1 C1 135.55(5) . . ?
C30 K1 C1 160.48(5) . . ?
C32 K1 C1 116.88(5) . . ?
C5 K1 C1 43.48(5) . . ?
C6 K1 C1 24.99(5) . . ?
C4 K1 C1 50.57(5) . . ?
C3 K1 C1 43.18(5) . . ?
O1A K2 O4A 87.84(5) . 3_665 ?
O1A K2 O4A 68.58(5) . . ?
O4A K2 O4A 92.49(5) 3_665 . ?
O1A K2 C48 97.72(7) . 3_665 ?
O4A K2 C48 120.92(5) 3_665 3_665 ?
O4A K2 C48 144.07(6) . 3_665 ?
O1A K2 C49 79.65(6) . 3_665 ?
O4A K2 C49 103.31(5) 3_665 3_665 ?
O4A K2 C49 143.89(5) . 3_665 ?
C48 K2 C49 24.74(7) 3_665 3_665 ?
O1A K2 C4A 103.25(5) . 3_665 ?
O4A K2 C4A 20.52(5) 3_665 3_665 ?
O4A K2 C4A 110.57(5) . 3_665 ?
C48 K2 C4A 104.80(5) 3_665 3_665 ?
C49 K2 C4A 92.64(5) 3_665 3_665 ?
O1A K2 C47 121.00(6) . 3_665 ?
O4A K2 C47 110.97(5) 3_665 3_665 ?
O4A K2 C47 154.20(5) . 3_665 ?
C48 K2 C47 24.36(7) 3_665 3_665 ?
C49 K2 C47 42.31(6) 3_665 3_665 ?
C4A K2 C47 91.23(5) 3_665 3_665 ?
O1A K2 C28 142.58(6) . 3_665 ?
O4A K2 C28 101.17(5) 3_665 3_665 ?
O4A K2 C28 74.76(6) . 3_665 ?
C48 K2 C28 107.90(7) 3_665 3_665 ?
C49 K2 C28 131.49(6) 3_665 3_665 ?
C4A K2 C28 96.17(5) 3_665 3_665 ?
C47 K2 C28 89.78(6) 3_665 3_665 ?
O1A K2 K2 72.91(4) . 3_665 ?
O4A K2 K2 46.90(3) 3_665 3_665 ?
O4A K2 K2 45.59(4) . 3_665 ?
C48 K2 K2 163.59(5) 3_665 3_665 ?
C49 K2 K2 139.02(5) 3_665 3_665 ?
C4A K2 K2 65.61(4) 3_665 3_665 ?
C47 K2 K2 156.05(5) 3_665 3_665 ?
C28 K2 K2 86.92(5) 3_665 3_665 ?
O1 Si1 N1 103.80(9) . . ?
O1 Si1 C13 111.33(17) . . ?
N1 Si1 C13 113.51(12) . . ?
O1 Si1 C14 106.02(18) . . ?
N1 Si1 C14 115.79(13) . . ?
C13 Si1 C14 106.2(2) . . ?
O1 Si2 N2 104.97(9) . . ?
O1 Si2 C15 109.01(18) . . ?
N2 Si2 C15 114.53(14) . . ?
O1 Si2 C16 105.77(14) . . ?
N2 Si2 C16 113.93(12) . . ?
C15 Si2 C16 108.15(19) . . ?
O2 Si3 N3 106.94(8) . . ?
O2 Si3 C41 109.00(11) . . ?
N3 Si3 C41 112.57(11) . . ?
O2 Si3 C42 106.14(11) . . ?
N3 Si3 C42 114.06(10) . . ?
C41 Si3 C42 107.86(13) . . ?
O2 Si4 N4 107.04(8) . . ?
O2 Si4 C44 110.05(10) . . ?
N4 Si4 C44 111.80(9) . . ?
O2 Si4 C43 105.78(11) . . ?
N4 Si4 C43 113.00(11) . . ?
C44 Si4 C43 108.97(13) . . ?
O2A Al1 N2 116.43(7) . . ?
O2A Al1 N1 108.93(7) . . ?
N2 Al1 N1 114.52(8) . . ?
O2A Al1 C1A 72.55(7) . . ?
N2 Al1 C1A 121.54(8) . . ?
N1 Al1 C1A 115.37(8) . . ?
O2A Al1 C2A 34.13(6) . . ?
N2 Al1 C2A 126.03(7) . . ?
N1 Al1 C2A 118.27(7) . . ?
C1A Al1 C2A 38.43(6) . . ?
O3A Al2 N4 121.08(7) . . ?
O3A Al2 N3 108.21(7) . . ?
N4 Al2 N3 108.56(7) . . ?
O3A Al2 C4A 71.83(7) . . ?
N4 Al2 C4A 114.69(7) . . ?
N3 Al2 C4A 128.42(8) . . ?
O3A Al2 C3A 34.23(6) . . ?
N4 Al2 C3A 123.68(7) . . ?
N3 Al2 C3A 126.23(7) . . ?
C4A Al2 C3A 37.66(7) . . ?
Si1 O1 Si2 141.50(13) . . ?
Si3 O2 Si4 134.35(9) . . ?
C1 N1 Si1 121.45(13) . . ?
C1 N1 Al1 120.87(12) . . ?
Si1 N1 Al1 117.66(9) . . ?
C17 N2 Si2 116.84(12) . . ?
C17 N2 Al1 125.64(12) . . ?
Si2 N2 Al1 117.39(9) . . ?
C29 N3 Si3 124.22(12) . . ?
C29 N3 Al2 114.76(12) . . ?
Si3 N3 Al2 120.81(9) . . ?
C45 N4 Si4 121.07(12) . . ?
C45 N4 Al2 119.07(12) . . ?
Si4 N4 Al2 119.86(9) . . ?
C2 C1 C6 118.68(18) . . ?
C2 C1 N1 121.72(18) . . ?
C6 C1 N1 119.60(18) . . ?
C2 C1 K1 77.81(11) . . ?
C6 C1 K1 75.79(11) . . ?
N1 C1 K1 116.03(11) . . ?
C3 C2 C1 119.6(2) . . ?
C3 C2 C7 117.6(2) . . ?
C1 C2 C7 122.81(18) . . ?
C3 C2 K1 77.29(13) . . ?
C1 C2 K1 77.54(11) . . ?
C7 C2 K1 115.45(13) . . ?
C4 C3 C2 121.5(2) . . ?
C4 C3 K1 77.70(14) . . ?
C2 C3 K1 78.27(12) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
K1 C3 H3 115.2 . . ?
C5 C4 C3 119.2(2) . . ?
C5 C4 K1 76.61(13) . . ?
C3 C4 K1 78.12(13) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
K1 C4 H4 115.6 . . ?
C4 C5 C6 121.7(2) . . ?
C4 C5 K1 79.11(14) . . ?
C6 C5 K1 77.67(12) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
K1 C5 H5 114.4 . . ?
C5 C6 C1 119.3(2) . . ?
C5 C6 C10 118.07(19) . . ?
C1 C6 C10 122.60(18) . . ?
C5 C6 K1 77.58(13) . . ?
C1 C6 K1 79.23(11) . . ?
C10 C6 K1 111.39(13) . . ?
C2 C7 C9 110.76(19) . . ?
C2 C7 C8 111.6(2) . . ?
C9 C7 C8 109.5(2) . . ?
C2 C7 H7 108.3 . . ?
C9 C7 H7 108.3 . . ?
C8 C7 H7 108.3 . . ?
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 109.9(2) . . ?
C6 C10 C11 113.1(2) . . ?
C12 C10 C11 109.3(2) . . ?
C6 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
C11 C10 H10 108.1 . . ?
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 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 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 118.22(18) . . ?
C22 C17 N2 121.25(17) . . ?
C18 C17 N2 120.52(18) . . ?
C19 C18 C17 119.4(2) . . ?
C19 C18 C23 117.6(2) . . ?
C17 C18 C23 122.9(2) . . ?
C20 C19 C18 122.4(2) . . ?
C20 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C19 C20 C21 118.3(2) . . ?
C19 C20 H20 120.9 . . ?
C21 C20 H20 120.9 . . ?
C20 C21 C22 121.8(2) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C17 119.67(19) . . ?
C21 C22 C26 117.10(19) . . ?
C17 C22 C26 123.07(18) . . ?
C18 C23 C24 113.1(2) . . ?
C18 C23 C25 108.7(2) . . ?
C24 C23 C25 110.0(2) . . ?
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 . . ?
C22 C26 C27 113.00(19) . . ?
C22 C26 C28 109.03(19) . . ?
C27 C26 C28 109.6(2) . . ?
C22 C26 H26 108.4 . . ?
C27 C26 H26 108.4 . . ?
C28 C26 H26 108.4 . . ?
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 . . ?
C34 C29 C30 118.93(18) . . ?
C34 C29 N3 120.11(17) . . ?
C30 C29 N3 120.90(17) . . ?
C34 C29 K1 85.01(11) . . ?
C30 C29 K1 66.32(10) . . ?
N3 C29 K1 116.51(11) . . ?
C31 C30 C29 119.29(18) . . ?
C31 C30 C35 118.72(18) . . ?
C29 C30 C35 121.98(18) . . ?
C31 C30 K1 72.02(11) . . ?
C29 C30 K1 89.89(11) . . ?
C35 C30 K1 107.12(12) . . ?
C32 C31 C30 121.89(19) . . ?
C32 C31 K1 83.31(12) . . ?
C30 C31 K1 82.64(11) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
K1 C31 H31 104.6 . . ?
C33 C32 C31 118.94(19) . . ?
C33 C32 K1 89.61(12) . . ?
C31 C32 K1 71.53(12) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
K1 C32 H32 108.6 . . ?
C32 C33 C34 121.49(19) . . ?
C32 C33 K1 67.20(12) . . ?
C34 C33 K1 85.51(12) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
K1 C33 H33 118.5 . . ?
C33 C34 C29 119.38(18) . . ?
C33 C34 C38 118.80(18) . . ?
C29 C34 C38 121.62(18) . . ?
C30 C35 C36 111.28(18) . . ?
C30 C35 C37 111.61(19) . . ?
C36 C35 C37 110.1(2) . . ?
C30 C35 H35 107.9 . . ?
C36 C35 H35 107.9 . . ?
C37 C35 H35 107.9 . . ?
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 . . ?
C35 C37 H37C 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37C C37 H37B 109.5 . . ?
C35 C37 H37A 109.5 . . ?
H37C C37 H37A 109.5 . . ?
H37B C37 H37A 109.5 . . ?
C34 C38 C39 113.9(2) . . ?
C34 C38 C40 108.53(18) . . ?
C39 C38 C40 110.9(2) . . ?
C34 C38 H38 107.8 . . ?
C39 C38 H38 107.8 . . ?
C40 C38 H38 107.8 . . ?
C38 C39 H39C 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39C C39 H39B 109.5 . . ?
C38 C39 H39A 109.5 . . ?
H39C C39 H39A 109.5 . . ?
H39B C39 H39A 109.5 . . ?
C38 C40 H40C 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40C C40 H40B 109.5 . . ?
C38 C40 H40A 109.5 . . ?
H40C C40 H40A 109.5 . . ?
H40B C40 H40A 109.5 . . ?
Si3 C41 H41C 109.5 . . ?
Si3 C41 H41B 109.5 . . ?
H41C C41 H41B 109.5 . . ?
Si3 C41 H41A 109.5 . . ?
H41C C41 H41A 109.5 . . ?
H41B C41 H41A 109.5 . . ?
Si3 C42 H42C 109.5 . . ?
Si3 C42 H42B 109.5 . . ?
H42C C42 H42B 109.5 . . ?
Si3 C42 H42A 109.5 . . ?
H42C C42 H42A 109.5 . . ?
H42B C42 H42A 109.5 . . ?
Si4 C43 H43C 109.5 . . ?
Si4 C43 H43B 109.5 . . ?
H43C C43 H43B 109.5 . . ?
Si4 C43 H43A 109.5 . . ?
H43C C43 H43A 109.5 . . ?
H43B C43 H43A 109.5 . . ?
Si4 C44 H44C 109.5 . . ?
Si4 C44 H44B 109.5 . . ?
H44C C44 H44B 109.5 . . ?
Si4 C44 H44A 109.5 . . ?
H44C C44 H44A 109.5 . . ?
H44B C44 H44A 109.5 . . ?
C46 C45 C50 119.06(17) . . ?
C46 C45 N4 120.82(17) . . ?
C50 C45 N4 120.12(17) . . ?
C47 C46 C45 119.4(2) . . ?
C47 C46 C51 118.95(19) . . ?
C45 C46 C51 121.55(18) . . ?
C48 C47 C46 121.5(2) . . ?
C48 C47 K2 70.76(14) . 3_665 ?
C46 C47 K2 90.31(13) . 3_665 ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
K2 C47 H47 109.4 3_665 . ?
C49 C48 C47 119.3(2) . . ?
C49 C48 K2 81.59(15) . 3_665 ?
C47 C48 K2 84.88(15) . 3_665 ?
C49 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
K2 C48 H48 103.5 3_665 . ?
C48 C49 C50 121.5(2) . . ?
C48 C49 K2 73.67(15) . 3_665 ?
C50 C49 K2 90.94(14) . 3_665 ?
C48 C49 H49 119.2 . . ?
C50 C49 H49 119.2 . . ?
K2 C49 H49 105.7 3_665 . ?
C49 C50 C45 119.2(2) . . ?
C49 C50 C54 119.8(2) . . ?
C45 C50 C54 121.01(18) . . ?
C46 C51 C52 112.1(2) . . ?
C46 C51 C53 109.9(2) . . ?
C52 C51 C53 111.9(3) . . ?
C46 C51 H51 107.6 . . ?
C52 C51 H51 107.6 . . ?
C53 C51 H51 107.6 . . ?
C51 C52 H52C 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52C C52 H52B 109.5 . . ?
C51 C52 H52A 109.5 . . ?
H52C C52 H52A 109.5 . . ?
H52B C52 H52A 109.5 . . ?
C51 C53 H53C 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53C C53 H53B 109.5 . . ?
C51 C53 H53A 109.5 . . ?
H53C C53 H53A 109.5 . . ?
H53B C53 H53A 109.5 . . ?
C50 C54 C55 110.83(18) . . ?
C50 C54 C56 113.6(2) . . ?
C55 C54 C56 110.6(2) . . ?
C50 C54 H54 107.1 . . ?
C55 C54 H54 107.1 . . ?
C56 C54 H54 107.1 . . ?
C54 C55 H55C 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55C C55 H55B 109.5 . . ?
C54 C55 H55A 109.5 . . ?
H55C C55 H55A 109.5 . . ?
H55B C55 H55A 109.5 . . ?
C54 C56 H56C 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56C C56 H56B 109.5 . . ?
C54 C56 H56A 109.5 . . ?
H56C C56 H56A 109.5 . . ?
H56B C56 H56A 109.5 . . ?
C1A O1A K2 156.01(13) . . ?
C2A O2A Al1 97.73(10) . . ?
C2A O2A K1 90.86(9) . . ?
Al1 O2A K1 128.44(7) . . ?
C3A O3A Al2 97.93(11) . . ?
C3A O3A K1 90.58(10) . . ?
Al2 O3A K1 133.16(7) . . ?
C4A O4A K2 110.36(13) . 3_665 ?
C4A O4A K2 147.79(13) . . ?
K2 O4A K2 87.51(5) 3_665 . ?
O1A C1A C2A 125.11(17) . . ?
O1A C1A Al1 149.67(15) . . ?
C2A C1A Al1 84.88(11) . . ?
C3A C2A O2A 121.43(16) . . ?
C3A C2A C1A 133.75(17) . . ?
O2A C2A C1A 104.81(15) . . ?
C3A C2A Al1 169.54(14) . . ?
O2A C2A Al1 48.14(8) . . ?
C1A C2A Al1 56.69(9) . . ?
C3A C2A K1 77.14(10) . . ?
O2A C2A K1 62.17(8) . . ?
C1A C2A K1 129.71(12) . . ?
Al1 C2A K1 95.92(6) . . ?
C2A C3A O3A 121.40(16) . . ?
C2A C3A C4A 133.32(17) . . ?
O3A C3A C4A 105.26(15) . . ?
C2A C3A Al2 168.36(14) . . ?
O3A C3A Al2 47.83(8) . . ?
C4A C3A Al2 57.55(9) . . ?
C2A C3A K1 76.92(11) . . ?
O3A C3A K1 62.36(9) . . ?
C4A C3A K1 131.91(12) . . ?
Al2 C3A K1 98.22(6) . . ?
O4A C4A C3A 126.09(17) . . ?
O4A C4A Al2 149.00(15) . . ?
C3A C4A Al2 84.78(11) . . ?
O4A C4A K2 49.12(11) . 3_665 ?
C3A C4A K2 111.19(11) . 3_665 ?
Al2 C4A K2 122.44(7) . 3_665 ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1S C2S C3S 103.8(6) . . ?
C1S C2S C3T 131.3(7) . . ?
C1S C2S H2S1 111 . . ?
C3S C2S H2S1 111 . . ?
C1S C2S H2S2 111 . . ?
C3S C2S H2S2 111 . . ?
H2S1 C2S H2S2 109 . . ?
C2S C3S C4S 105.9(6) . . ?
C2S C3S H3S1 110.6 . . ?
C4S C3S H3S1 110.6 . . ?
C2S C3S H3S2 110.6 . . ?
C4S C3S H3S2 110.6 . . ?
H3S1 C3S H3S2 108.7 . . ?
C4S C5S C6S 118.0(8) . . ?
C4S C5S H5S1 107.8 . . ?
C6S C5S H5S1 107.8 . . ?
C4S C5S H5S2 107.8 . . ?
C6S C5S H5S2 107.8 . . ?
H5S1 C5S H5S2 107.2 . . ?
C4S C3T C2S 147.2(11) . . ?
C4S C3T H3T1 100 . . ?
C2S C3T H3T1 100 . . ?
C4S C3T H3T2 100 . . ?
C2S C3T H3T2 100 . . ?
H3T1 C3T H3T2 104.2 . . ?
C6S C5T C4S 134.7(19) . . ?
C6S C5T H5T1 103.5 . . ?
C4S C5T H5T1 103.5 . . ?
C6S C5T H5T2 103.5 . . ?
C4S C5T H5T2 103.5 . . ?
H5T1 C5T H5T2 105.3 . . ?
C3T C4S C5T 178.7(13) . . ?
C5S C4S C3S 114.5(6) . . ?
C5S C4S H4S1 108.6 . . ?
C3S C4S H4S1 108.6 . . ?
C5S C4S H4S2 108.6 . . ?
C3S C4S H4S2 108.6 . . ?
H4S1 C4S H4S2 107.6 . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 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_compound-3
_database_code_depnum_ccdc_archive 'CCDC 2159815'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2022-03-17 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_compound-3          
;
PROBLEM: NonSolvent   Resd 2  C   Ueq(max)/Ueq(min) Range       10.0 Ratio
RESPONSE: The B level alert in the category relates mainly to the large, elongated ADPs of the Me groups of the some of the TMEDA ligands. Consideration was given to potential disorder of the ligands but no consistent model could be conceived due to the appearance of the ADPs of the C2H4 linker and N atoms. Nevertheless, two site complementary occupancy disorder models for the ME groups alone were investigated but proved to be not effective.
;
_vrf_PLAT242_compound-3          
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        N6C Check
RESPONSE: Author Response: The B level alerts in the category relate to the TMEDA ADP issue outlined above.
;
_vrf_PLAT340_compound-3          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01252 Ang.
RESPONSE: Author Response: The B level alerts in the category relate to the TMEDA ADP issue outlined above.
;
# Added during the CSD deposition process: Thursday 17 March 2022 07:12 PM
# end Validation Reply Form


_audit_creation_date             2022-03-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C72 H124 Al2 K2 N8 O6 Si3.826, 0.288(Si1), 2(C6 H14)'
_chemical_formula_sum            'C84 H152 Al2 K2 N8 O6 Si4'
_chemical_formula_weight         1614.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42 H74 Al2 K2 N8 O6 Si4'
_chemical_oxdiff_usercomment     'bifringent yellow-red crystals'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   19.3051(7)
_cell_length_b                   24.5006(10)
_cell_length_c                   24.9778(13)
_cell_angle_alpha                115.548(6)
_cell_angle_beta                 108.416(5)
_cell_angle_gamma                97.403(4)
_cell_volume                     9616.1(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14960
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.0210
_cell_measurement_theta_min      4.2400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.913
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3520
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 -3 -5 0.0554
-3 3 5 0.0554
5 2 -5 0.0799
-5 5 -3 0.0390
3 -4 5 0.0655
-4 -5 3 0.1088
1 -5 2 0.0731
2 5 -3 0.0954
-1 0 -1 0.0561

_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.111
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3.0013 -3.0067 -4.9947 -0.4510 -0.1379 -0.0388
-3.0013 3.0067 4.9947 0.4510 0.1379 0.0388
5.0003 1.9988 -4.9949 -0.1094 -0.3981 -0.1863
-4.9994 4.9970 -3.0030 0.0337 0.3776 -0.3692
2.9991 -3.9950 5.0004 0.1209 -0.2504 0.3796
-3.9995 -5.0031 2.9975 -0.1853 0.3921 0.2319
1.0001 -5.0009 2.0011 -0.1644 -0.0225 0.2699
1.9998 5.0017 -2.9987 0.1516 -0.2211 -0.2624
-0.9996 -0.0019 -1.0001 -0.0802 0.0986 -0.0535

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            114242
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         3.639
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  18.00   1.00    6.00    --  -37.38  57.00 -60.00   72
  2  ω    -60.00   8.00   1.00    6.00    --  -37.38  77.00 120.00   68
  3  ω    -65.00  17.00   1.00    6.00    --  -37.38  19.00 150.00   82
  4  ω    -82.00 -21.00   1.00    6.00    --  -37.38 125.00 150.00   61
  5  ω    -86.00 -34.00   1.00    6.00    --  -37.38 125.00 -60.00   52
  6  ω   -102.00  26.00   1.00    6.00    --  -37.38   0.00 -90.00  128
  7  ω     46.00  87.00   1.00    6.00    --   37.38-125.00-180.00   41
  8  ω      9.00  61.00   1.00    6.00    --   37.38 -99.00  30.00   52
  9  ω     66.00  91.00   1.00    6.00    --   37.38-125.00  30.00   25
 10  ω     81.00 109.00   1.00   23.00    --  111.00-111.00 150.00   28
 11  ω     42.00 107.00   1.00   23.00    --  111.00-111.00 120.00   65
 12  ω     83.00 115.00   1.00   23.00    --  111.00 -45.00 150.00   32
 13  ω     43.00 130.00   1.00   23.00    --  111.00 -30.00 -90.00   87
 14  ω     68.00 109.00   1.00   23.00    --  111.00-111.00-180.00   41
 15  ω     93.00 120.00   1.00   23.00    --  111.00  30.00-120.00   27
 16  ω     70.00 100.00   1.00   23.00    --  111.00 -15.00-150.00   30
 17  ω     45.00  78.00   1.00   23.00    --  111.00 -45.00 150.00   33
 18  ω     69.00 121.00   1.00   23.00    --  111.00 -61.00 150.00   52
 19  ω    136.00 178.00   1.00   23.00    --  111.00  45.00 -30.00   42
 20  ω     74.00 103.00   1.00   23.00    --  111.00-111.00 -30.00   29
 21  ω     81.00 109.00   1.00   23.00    --  111.00-111.00  30.00   28
 22  ω     96.00 141.00   1.00   23.00    --  111.00  45.00 -90.00   45
 23  ω    149.00 176.00   1.00   23.00    --  111.00  45.00 -90.00   27
 24  ω    123.00 165.00   1.00   23.00    --  111.00 111.00-180.00   42
 25  ω     70.00 109.00   1.00   23.00    --  111.00-111.00   0.00   39
 26  ω     47.00  72.00   1.00   23.00    --  111.00-111.00 150.00   25
 27  ω     62.00 118.00   1.00   23.00    --  111.00 -30.00  60.00   56
 28  ω     56.00 106.00   1.00   23.00    --  111.00 -94.00 -30.00   50
 29  ω    127.00 158.00   1.00   23.00    --  111.00 111.00 -30.00   31
 30  ω     82.00 109.00   1.00   23.00    --  111.00-111.00-120.00   27
 31  ω    106.00 131.00   1.00   23.00    --  111.00 -77.00 -30.00   25
 32  ω    149.00 177.00   1.00   23.00    --  111.00  77.00-150.00   28
 33  ω     83.00 108.00   1.00   23.00    --  111.00-111.00  90.00   25
 34  ω    108.00 135.00   1.00   23.00    --  111.00 -77.00 120.00   27
 35  ω    153.00 178.00   1.00   23.00    --  111.00  61.00-120.00   25
 36  ω     83.00 109.00   1.00   23.00    --  111.00-111.00 -60.00   26
 37  ω    114.00 141.00   1.00   23.00    --  111.00  61.00-120.00   27
 38  ω     45.00  76.00   1.00   23.00    --  111.00 -94.00 150.00   31
 39  ω     71.00  98.00   1.00   23.00    --  111.00 -61.00-120.00   27
 40  ω     66.00  91.00   1.00   23.00    --  111.00 178.00  30.00   25
 41  ω    105.00 132.00   1.00   23.00    --  111.00 178.00  30.00   27
 42  ω     62.00 124.00   1.00   23.00    --  111.00 -61.00 -60.00   62
 43  ω     77.00 103.00   1.00   23.00    --  111.00 178.00 150.00   26
 44  ω     60.00 109.00   1.00   23.00    --  111.00-111.00-150.00   49
 45  ω     63.00 109.00   1.00   23.00    --  111.00-111.00 -90.00   46
 46  ω    113.00 140.00   1.00   23.00    --  111.00 111.00-150.00   27
 47  ω     45.00  77.00   1.00   23.00    --  111.00-111.00 -60.00   32
 48  ω    134.00 166.00   1.00   23.00    --  111.00  45.00   0.00   32
 49  ω     44.00  73.00   1.00   23.00    --  111.00 -45.00 -90.00   29
 50  ω     98.00 125.00   1.00   23.00    --  111.00 -45.00 -90.00   27
 51  ω    153.00 178.00   1.00   23.00    --  111.00  45.00 -60.00   25
 52  ω     97.00 176.00   1.00   23.00    --  111.00  45.00-120.00   79
 53  ω    101.00 144.00   1.00   23.00    --  111.00  45.00  60.00   43
 54  ω    145.00 172.00   1.00   23.00    --  111.00  30.00 -60.00   27
 55  ω    134.00 176.00   1.00   23.00    --  111.00  77.00  60.00   42
 56  ω    124.00 151.00   1.00   23.00    --  111.00 111.00 -60.00   27
 57  ω     65.00  92.00   1.00   23.00    --  111.00 -77.00 -90.00   27
 58  ω    104.00 131.00   1.00   23.00    --  111.00 -77.00 -90.00   27
 59  ω     68.00  95.00   1.00   23.00    --  111.00 -94.00 -90.00   27
 60  ω     70.00  97.00   1.00   23.00    --  111.00 -94.00  60.00   27
 61  ω     44.00  69.00   1.00   23.00    --  111.00 -94.00  90.00   25
 62  ω    108.00 147.00   1.00   23.00    --  111.00 111.00-120.00   39
 63  ω     94.00 124.00   1.00   23.00    --  111.00  45.00 -60.00   30
 64  ω     83.00 108.00   1.00   23.00    --  111.00-111.00  60.00   25
 65  ω     51.00  76.00   1.00   23.00    --  111.00 -45.00   0.00   25
 66  ω     66.00  93.00   1.00   23.00    --  111.00 -61.00-180.00   27
 67  ω     92.00 120.00   1.00   23.00    --  111.00 -45.00  60.00   28
 68  ω    127.00 152.00   1.00   23.00    --  111.00  30.00 -30.00   25
 69  ω     94.00 172.00   1.00   23.00    --  111.00  30.00  30.00   78
 70  ω    117.00 144.00   1.00   23.00    --  111.00 -15.00-150.00   27
 71  ω    101.00 131.00   1.00   23.00    --  111.00 -83.00 150.10   30
 72  ω     55.00  80.00   1.00   23.00    --  111.00 -83.00 150.10   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0167653000
_diffrn_orient_matrix_UB_12      0.0615672000
_diffrn_orient_matrix_UB_13      0.0633148000
_diffrn_orient_matrix_UB_21      -0.0855103000
_diffrn_orient_matrix_UB_22      -0.0178273000
_diffrn_orient_matrix_UB_23      -0.0130367000
_diffrn_orient_matrix_UB_31      0.0152615000
_diffrn_orient_matrix_UB_32      -0.0355705000
_diffrn_orient_matrix_UB_33      0.0383508000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23048
_reflns_number_total             35070
_reflns_odcompleteness_completeness 96.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.

Twinning was apparent from the behaviour of R1 as the refinement progressed 
and a twin rule applied from the TwinRotMat utility in Platon. Attempts were 
made to handle the twinning in data reduction (hklf 5 file) but this was 
unsuccessful, most likely owing to the high % of overlapping spots.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1937
_refine_ls_number_reflns         35070
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0935
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1654P)²+9.8363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2444
_refine_ls_wR_factor_ref         0.2916
_refine_special_details          
;
 Refined as a 2-component twin, which is outlined in further detail above.
Some of the solvent molecules were were behaved, but others required a 
modest range of restraints, which were used inpreference to a solvent mask 
approach. Some of the TMEDA ligands showed some type of apparent disorder, but 
suitable models couldn't be built for these (this is outlined in detail in 
the relevant B level VRF responses below). Additional disorder was noted in 
3 of the 4 AlN2Si2O chelating units that relates to ring conformations, which 
could only be partly modelled due to the low occupancy of the minor components 
of 4, 9 and 15%, such that only the Si atoms of the minor components were 
included. For the other atoms, the eletron density (for C, O and N) were 
either too small and/or too near other atoms of the main component to allow 
stable refinement.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9296(8)
 0.0704(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C14S-C13S = C17S-C18S = C16S-C17S = C14S-C15S = C15S-C15S_$1
 1.5 with sigma of 0.01
 C12S-C11S = C11S-C10S = C10S-C9S = C9S-C8S = C8S-C7S
 1.5 with sigma of 0.01
 C18S-C18S_$2
 1.5 with sigma of 0.01
 C12S-C10S = C11S-C9S
 2.6 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C7S) \\sim Ueq, Uanis(C11S) \\sim Ueq, Uanis(C12S) \\sim Ueq, Uanis(C10S)
\\sim Ueq, Uanis(C9S) \\sim Ueq, Uanis(C8S) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(C14S) \\sim Ueq, Uanis(C15S) \\sim Ueq, Uanis(C13S) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(C17S) \\sim Ueq, Uanis(C18S) \\sim Ueq, Uanis(C16S) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
5. Others
 Sof(Si6C)=Sof(Si5C)=1-FVAR(1)
 Sof(Si2C)=Sof(Si28)=FVAR(1)
 Sof(Si8C)=Sof(Si7C)=1-FVAR(2)
 Sof(Si3C)=Sof(Si4C)=FVAR(2)
 Sof(Si3A)=Sof(Si4A)=1-FVAR(3)
 Sof(Si1A)=Sof(Si2A)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C9A(H9A), C12A(H12D), C25A(H25A), C28A(H28D), C9B(H9B), C12B(H12E),
 C25B(H25B), C28B(H28E), C11C(H11C), C14C(H14C), C27C(H27C), C30C(H30C),
 C39C(H39C), C42C(H42C), C51C(H51C), C54C(H54C)
6.b Secondary CH2 refined with riding coordinates:
 C33A(H33A,H33B), C34A(H34A,H34B), C33B(H33C,H33D), C34B(H34C,H34D), C63C(H63A,
 H63B), C64C(H64A,H64B), C69C(H69A,H69B), C70C(H70A,H70B), C2S(H2SA,H2SB),
 C3S(H3SA,H3SB), C4S(H4SA,H4SB), C5S(H5SA,H5SB), C04N(H04A,H04B), C04Z(H04C,
 H04D), C8S(H8SA,H8SB), C9S(H9SA,H9SB), C10S(H10G,H10H), C11S(H11H,H11I),
 C14S(H14H,H14I), C15S(H15J,H15K), C17S(H17J,H17K), C18S(H18J,H18K), C19S(H19D,
 H19E), C20S(H20D,H20E)
6.c Aromatic/amide H refined with riding coordinates:
 C5A(H5A), C6A(H6A), C7A(H7A), C21A(H21A), C22A(H22A), C23A(H23A), C5B(H5B),
 C6B(H6B), C7B(H7B), C21B(H21B), C22B(H22B), C23B(H23B), C7C(H7C), C8C(H8C),
 C9C(H9C), C23C(H23C), C24C(H24C), C25C(H25C), C35C(H35C), C36C(H36C),
 C37C(H37C), C47C(H47C), C48C(H48C), C49C(H49C)
6.d Idealised Me refined with riding coordinates:
 C10A(H10A,H10B,H10C), C11A(H11A,H11B,H11D), C13A(H13D,H13E,H13F), C14A(H14A,
 H14B,H14D), C15A(H15D,H15E,H15F), C18A(H18D,H18E,H18F), C26A(H26A,H26B,H26C),
 C27A(H27A,H27B,H27D), C29A(H29D,H29E,H29F), C30A(H30A,H30B,H30D), C31A(H31D,
 H31E,H31F), C32A(H32D,H32E,H32F), C35A(H35A,H35B,H35D), C36A(H36A,H36B,H36D),
 C16A(H16D,H16E,H16F), C17A(H17D,H17E,H17F), C10B(H10D,H10E,H10F), C11B(H11E,
 H11F,H11G), C13B(H13G,H13H,H13I), C14B(H14E,H14F,H14G), C15B(H15G,H15H,H15I),
 C16B(H16G,H16H,H16I), C17B(H17G,H17H,H17I), C18B(H18G,H18H,H18I), C26B(H26D,
 H26E,H26F), C27B(H27E,H27F,H27G), C29B(H29G,H29H,H29I), C30B(H30E,H30F,H30G),
 C31B(H31G,H31H,H31I), C32B(H32G,H32H,H32I), C35B(H35E,H35F,H35G), C36B(H36E,
 H36F,H36G), C12C(H12A,H12B,H12C), C13C(H13A,H13B,H13C), C15C(H15A,H15B,H15C),
 C16C(H16A,H16B,H16C), C18C(H18A,H18B,H18C), C28C(H28A,H28B,H28C), C29C(H29A,
 H29B,H29C), C31C(H31A,H31B,H31C), C32C(H32A,H32B,H32C), C40C(H40A,H40B,H40C),
 C41C(H41A,H41B,H41C), C43C(H43A,H43B,H43C), C44C(H44A,H44B,H44C), C52C(H52A,
 H52B,H52C), C53C(H53A,H53B,H53C), C55C(H55A,H55B,H55C), C56C(H56A,H56B,H56C),
 C58C(H58A,H58B,H58C), C61C(H61A,H61B,H61C), C62C(H62A,H62B,H62C), C65C(H65A,
 H65B,H65C), C66C(H66A,H66B,H66C), C67C(H67A,H67B,H67C), C68C(H68A,H68B,H68C),
 C71C(H71A,H71B,H71C), C72C(H72A,H72B,H72C), C17C(H17A,H17B,H17C), C19C(H19A,
 H19B,H19C), C20C(H20A,H20B,H20C), C57C(H57A,H57B,H57C), C59C(H59A,H59B,H59C),
 C60C(H60A,H60B,H60C), C1S(H1SA,H1SB,H1SC), C6S(H6SA,H6SB,H6SC), C05L(H05A,H05B,
 H05C), C7S(H7SA,H7SB,H7SC), C12S(H12F,H12G,H12H), C13S(H13J,H13K,H13L),
 C16S(H16J,H16K,H16L), C21S(H21C,H21D,H21E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1A K 0.10293(8) 1.18954(5) 1.12615(6) 0.0511(3) Uani 1 1 d . . . A 1
Al1A Al 0.08610(7) 1.03955(6) 0.95266(6) 0.0269(3) Uani 1 1 d . . . A 1
O1A O 0.0188(2) 1.09909(16) 1.12809(16) 0.0385(7) Uani 1 1 d . . . A 1
O2A O 0.07234(18) 1.07321(14) 1.02821(15) 0.0313(6) Uani 1 1 d . . . A 1
N3A N 0.1410(4) 1.3242(3) 1.1859(3) 0.0745(17) Uani 1 1 d . . . A 1
N4A N 0.1436(4) 1.2589(3) 1.2632(3) 0.0710(16) Uani 1 1 d . . . A 1
C1A C -0.0082(2) 1.0445(2) 1.0792(2) 0.0269(8) Uani 1 1 d . . . A 1
C2A C 0.0183(2) 1.0301(2) 1.0263(2) 0.0276(8) Uani 1 1 d . . . A 1
C3A C 0.2283(3) 1.0154(2) 0.9992(2) 0.0343(9) Uani 1 1 d . . . A 1
C4A C 0.2341(3) 0.9540(3) 0.9637(3) 0.0403(11) Uani 1 1 d . . . A 1
C5A C 0.2751(3) 0.9274(3) 0.9973(3) 0.0499(13) Uani 1 1 d . . . A 1
H5A H 0.277885 0.886887 0.973874 0.060 Uiso 1 1 calc R U . A 1
C6A C 0.3116(3) 0.9596(3) 1.0645(3) 0.0560(15) Uani 1 1 d . . . A 1
H6A H 0.339764 0.941575 1.086086 0.067 Uiso 1 1 calc R U . A 1
C7A C 0.3057(3) 1.0190(3) 1.0989(3) 0.0525(13) Uani 1 1 d . . . A 1
H7A H 0.329272 1.040517 1.144215 0.063 Uiso 1 1 calc R U . A 1
C8A C 0.2653(3) 1.0476(3) 1.0677(3) 0.0421(11) Uani 1 1 d . . . A 1
C9A C 0.1982(3) 0.9153(3) 0.8899(3) 0.0460(12) Uani 1 1 d . . . A 1
H9A H 0.172805 0.940468 0.873431 0.055 Uiso 1 1 calc R U . A 1
C10A C 0.2597(4) 0.9021(4) 0.8639(3) 0.0643(17) Uani 1 1 d . . . A 1
H10A H 0.280107 0.872231 0.873720 0.097 Uiso 1 1 calc R U . A 1
H10B H 0.300239 0.941110 0.884051 0.097 Uiso 1 1 calc R U . A 1
H10C H 0.237278 0.884815 0.817477 0.097 Uiso 1 1 calc R U . A 1
C11A C 0.1377(4) 0.8525(3) 0.8634(3) 0.0571(14) Uani 1 1 d . . . A 1
H11A H 0.096481 0.861094 0.876066 0.086 Uiso 1 1 calc R U . A 1
H11B H 0.160578 0.827883 0.880891 0.086 Uiso 1 1 calc R U . A 1
H11D H 0.118008 0.828994 0.816702 0.086 Uiso 1 1 calc R U . A 1
C12A C 0.2652(4) 1.1147(3) 1.1105(3) 0.0551(14) Uani 1 1 d . . . A 1
H12D H 0.234154 1.128591 1.082433 0.066 Uiso 1 1 calc R U . A 1
C13A C 0.3466(5) 1.1618(4) 1.1501(4) 0.091(3) Uani 1 1 d . . . A 1
H13D H 0.344398 1.203903 1.174288 0.136 Uiso 1 1 calc R U . A 1
H13E H 0.369841 1.160885 1.121049 0.136 Uiso 1 1 calc R U . A 1
H13F H 0.376703 1.150114 1.179758 0.136 Uiso 1 1 calc R U . A 1
C14A C 0.2293(4) 1.1145(4) 1.1576(3) 0.0653(17) Uani 1 1 d . . . A 1
H14A H 0.229024 1.156681 1.184121 0.098 Uiso 1 1 calc R U . A 1
H14B H 0.258869 1.100379 1.184970 0.098 Uiso 1 1 calc R U . A 1
H14D H 0.177542 1.086166 1.132854 0.098 Uiso 1 1 calc R U . A 1
C15A C 0.2206(7) 1.0297(5) 0.8487(5) 0.100(4) Uani 1 1 d . . . A 1
H15D H 0.170164 0.999178 0.823671 0.150 Uiso 1 1 calc R U . A 1
H15E H 0.258394 1.007788 0.848252 0.150 Uiso 1 1 calc R U . A 1
H15F H 0.226487 1.055984 0.829959 0.150 Uiso 1 1 calc R U . A 1
C18A C 0.1403(4) 1.2201(3) 1.0069(4) 0.0663(19) Uani 1 1 d . . . A 1
H18D H 0.160794 1.209619 1.040373 0.099 Uiso 1 1 calc R U . A 1
H18E H 0.094644 1.231248 1.007981 0.099 Uiso 1 1 calc R U . A 1
H18F H 0.177635 1.255376 1.014278 0.099 Uiso 1 1 calc R U . A 1
C19A C -0.0272(3) 1.0578(2) 0.8653(2) 0.0379(10) Uani 1 1 d . . . A 1
C20A C -0.0813(3) 1.0803(3) 0.8884(3) 0.0482(13) Uani 1 1 d . . . A 1
C21A C -0.1597(4) 1.0502(4) 0.8464(4) 0.073(2) Uani 1 1 d . . . A 1
H21A H -0.196102 1.064259 0.861158 0.088 Uiso 1 1 calc R U . A 1
C22A C -0.1836(5) 1.0008(5) 0.7843(5) 0.092(3) Uani 1 1 d . . . A 1
H22A H -0.235737 0.980424 0.757942 0.111 Uiso 1 1 calc R U . A 1
C23A C -0.1309(5) 0.9813(4) 0.7611(4) 0.084(3) Uani 1 1 d . . . A 1
H23A H -0.148073 0.948709 0.718144 0.101 Uiso 1 1 calc R U . A 1
C24A C -0.0514(5) 1.0087(3) 0.7998(3) 0.0648(19) Uani 1 1 d . . . A 1
C25A C -0.0581(3) 1.1354(3) 0.9551(3) 0.0515(14) Uani 1 1 d . . . A 1
H25A H -0.003282 1.144251 0.979852 0.062 Uiso 1 1 calc R U . A 1
C26A C -0.1008(4) 1.1215(4) 0.9919(4) 0.071(2) Uani 1 1 d . . . A 1
H26A H -0.075613 1.153450 1.037264 0.107 Uiso 1 1 calc R U . A 1
H26B H -0.101177 1.080457 0.987307 0.107 Uiso 1 1 calc R U . A 1
H26C H -0.152699 1.121793 0.974395 0.107 Uiso 1 1 calc R U . A 1
C27A C -0.0684(5) 1.1950(4) 0.9520(4) 0.0654(17) Uani 1 1 d . . . A 1
H27A H -0.121336 1.187041 0.926162 0.098 Uiso 1 1 calc R U . A 1
H27B H -0.037151 1.205641 0.932530 0.098 Uiso 1 1 calc R U . A 1
H27D H -0.053215 1.229736 0.995281 0.098 Uiso 1 1 calc R U . A 1
C29A C 0.0044(8) 0.9208(4) 0.7540(5) 0.117(5) Uani 1 1 d . . . A 1
H29D H 0.017076 0.916712 0.792136 0.175 Uiso 1 1 calc R U . A 1
H29E H 0.040461 0.909436 0.735310 0.175 Uiso 1 1 calc R U . A 1
H29F H -0.046446 0.893134 0.722652 0.175 Uiso 1 1 calc R U . A 1
C30A C -0.0019(9) 0.9965(4) 0.7125(5) 0.122(5) Uani 1 1 d . . . A 1
H30A H 0.002212 1.039990 0.724319 0.183 Uiso 1 1 calc R U . A 1
H30B H -0.051385 0.969401 0.677831 0.183 Uiso 1 1 calc R U . A 1
H30D H 0.037460 0.985062 0.698296 0.183 Uiso 1 1 calc R U . A 1
C31A C 0.2208(6) 1.3398(4) 1.1927(4) 0.091(3) Uani 1 1 d . . . A 1
H31D H 0.249477 1.321324 1.215450 0.137 Uiso 1 1 calc R U . A 1
H31E H 0.243815 1.385147 1.216852 0.137 Uiso 1 1 calc R U . A 1
H31F H 0.221008 1.323066 1.150236 0.137 Uiso 1 1 calc R U . A 1
C32A C 0.0952(6) 1.3469(4) 1.1467(4) 0.087(3) Uani 1 1 d . . . A 1
H32D H 0.096068 1.327531 1.104416 0.130 Uiso 1 1 calc R U . A 1
H32E H 0.116092 1.392303 1.167673 0.130 Uiso 1 1 calc R U . A 1
H32F H 0.043293 1.336028 1.142079 0.130 Uiso 1 1 calc R U . A 1
C33A C 0.1383(6) 1.3540(3) 1.2506(4) 0.078(2) Uani 1 1 d . . . A 1
H33A H 0.085110 1.347812 1.244340 0.094 Uiso 1 1 calc R U . A 1
H33B H 0.163789 1.399386 1.273066 0.094 Uiso 1 1 calc R U . A 1
C34A C 0.1749(6) 1.3283(4) 1.2923(4) 0.084(2) Uani 1 1 d . . . A 1
H34A H 0.229397 1.338894 1.302577 0.101 Uiso 1 1 calc R U . A 1
H34B H 0.169377 1.349242 1.332974 0.101 Uiso 1 1 calc R U . A 1
C35A C 0.1869(9) 1.2350(7) 1.2998(6) 0.141(6) Uani 1 1 d . . . A 1
H35A H 0.165252 1.189602 1.277627 0.211 Uiso 1 1 calc R U . A 1
H35B H 0.185954 1.253445 1.342055 0.211 Uiso 1 1 calc R U . A 1
H35D H 0.238937 1.245691 1.304622 0.211 Uiso 1 1 calc R U . A 1
C36A C 0.0652(6) 1.2446(4) 1.2570(5) 0.100(3) Uani 1 1 d . . . A 1
H36A H 0.034928 1.257312 1.228516 0.149 Uiso 1 1 calc R U . A 1
H36B H 0.064685 1.267189 1.299161 0.149 Uiso 1 1 calc R U . A 1
H36D H 0.044160 1.199652 1.239173 0.149 Uiso 1 1 calc R U . A 1
Si1A Si 0.23358(10) 1.08043(9) 0.93457(10) 0.0506(5) Uani 0.957(4) 1 d . . P A
1
Si2A Si 0.11641(8) 1.15024(6) 0.92593(7) 0.0351(4) Uani 0.957(4) 1 d . . P A 1
O3A O 0.1986(2) 1.1372(2) 0.9329(2) 0.0526(10) Uani 1 1 d . . . A 1
N1A N 0.1873(2) 1.0446(2) 0.9657(2) 0.0354(8) Uani 1 1 d . . . A 1
N2A N 0.0538(2) 1.08185(19) 0.9082(2) 0.0339(8) Uani 1 1 d . . . A 1
C16A C 0.3381(4) 1.1170(5) 0.9866(5) 0.088(3) Uani 1 1 d . . . A 1
H16D H 0.362503 1.133425 0.966187 0.132 Uiso 1 1 calc R U . A 1
H16E H 0.359459 1.085492 0.992001 0.132 Uiso 1 1 calc R U . A 1
H16F H 0.346528 1.151066 1.028443 0.132 Uiso 1 1 calc R U . A 1
C17A C 0.0835(4) 1.1699(3) 0.8598(4) 0.0634(17) Uani 1 1 d . . . A 1
H17D H 0.111562 1.213025 0.875641 0.095 Uiso 1 1 calc R U . A 1
H17E H 0.029666 1.165254 0.846284 0.095 Uiso 1 1 calc R U . A 1
H17F H 0.092321 1.141656 0.823354 0.095 Uiso 1 1 calc R U . A 1
C28A C 0.0078(6) 0.9885(3) 0.7724(3) 0.081(3) Uani 1 1 d . . . A 1
H28D H 0.059031 1.015915 0.806643 0.097 Uiso 1 1 calc R U . A 1
K1B K -0.39859(9) 0.68875(5) 0.12881(6) 0.0553(3) Uani 1 1 d . . . . .
Si1B Si -0.24720(10) 0.58791(9) -0.04236(11) 0.0608(5) Uani 1 1 d . . . . .
Si2B Si -0.36811(9) 0.65348(7) -0.06333(8) 0.0425(3) Uani 1 1 d . . . . .
Al1B Al -0.40650(8) 0.54082(6) -0.04148(6) 0.0295(3) Uani 1 1 d . . . . .
O1B O -0.4873(2) 0.59718(16) 0.12654(17) 0.0398(7) Uani 1 1 d . . . . .
O2B O -0.42694(19) 0.57358(15) 0.03089(15) 0.0327(6) Uani 1 1 d . . . . .
O011 O -0.2857(3) 0.6409(2) -0.0517(3) 0.0738(15) Uani 1 1 d . . . . .
N1B N -0.3038(2) 0.5466(2) -0.0217(2) 0.0400(9) Uani 1 1 d . . . . .
N2B N -0.4331(2) 0.58385(19) -0.0863(2) 0.0353(8) Uani 1 1 d . . . . .
N3B N -0.3443(6) 0.8231(3) 0.1949(4) 0.110(3) Uani 1 1 d . . . . .
N4B N -0.3680(4) 0.7503(3) 0.2626(3) 0.0704(16) Uani 1 1 d . . . . .
C1B C -0.5133(2) 0.5437(2) 0.0767(2) 0.0272(8) Uani 1 1 d . . . . .
C2B C -0.4827(2) 0.5302(2) 0.0263(2) 0.0274(8) Uani 1 1 d . . . . .
C3B C -0.2670(3) 0.5145(2) 0.0095(3) 0.0379(10) Uani 1 1 d . . . . .
C4B C -0.2615(3) 0.4533(3) -0.0272(3) 0.0458(12) Uani 1 1 d . . . . .
C5B C -0.2230(3) 0.4251(3) 0.0050(3) 0.0543(14) Uani 1 1 d . . . . .
H5B H -0.219985 0.384973 -0.019669 0.065 Uiso 1 1 calc R U . . .
C6B C -0.1892(4) 0.4536(4) 0.0715(4) 0.0620(16) Uani 1 1 d . . . . .
H6B H -0.162852 0.433871 0.091905 0.074 Uiso 1 1 calc R U . . .
C7B C -0.1956(3) 0.5125(3) 0.1072(3) 0.0567(15) Uani 1 1 d . . . . .
H7B H -0.173776 0.531974 0.152410 0.068 Uiso 1 1 calc R U . . .
C8B C -0.2332(3) 0.5442(3) 0.0788(3) 0.0445(12) Uani 1 1 d . . . . .
C9B C -0.2966(4) 0.4165(3) -0.1007(3) 0.0521(14) Uani 1 1 d . . . . .
H9B H -0.319494 0.443069 -0.116492 0.062 Uiso 1 1 calc R U . . .
C10B C -0.3591(4) 0.3551(3) -0.1286(3) 0.0628(16) Uani 1 1 d . . . . .
H10D H -0.378494 0.332526 -0.175288 0.094 Uiso 1 1 calc R U . . .
H10E H -0.400102 0.364701 -0.115985 0.094 Uiso 1 1 calc R U . . .
H10F H -0.338329 0.329156 -0.112058 0.094 Uiso 1 1 calc R U . . .
C11B C -0.2350(5) 0.3998(5) -0.1276(5) 0.094(3) Uani 1 1 d . . . . .
H11E H -0.215098 0.370736 -0.115841 0.141 Uiso 1 1 calc R U . . .
H11F H -0.194027 0.437975 -0.109250 0.141 Uiso 1 1 calc R U . . .
H11G H -0.258022 0.380471 -0.174224 0.141 Uiso 1 1 calc R U . . .
C12B C -0.2376(4) 0.6081(3) 0.1234(3) 0.0600(16) Uani 1 1 d . . . . .
H12E H -0.263165 0.625523 0.096778 0.072 Uiso 1 1 calc R U . . .
C13B C -0.2838(4) 0.6017(4) 0.1613(3) 0.071(2) Uani 1 1 d . . . . .
H13G H -0.283523 0.643039 0.190755 0.106 Uiso 1 1 calc R U . . .
H13H H -0.261051 0.582297 0.185688 0.106 Uiso 1 1 calc R U . . .
H13I H -0.335688 0.575622 0.131341 0.106 Uiso 1 1 calc R U . . .
C14B C -0.1569(5) 0.6551(4) 0.1723(5) 0.097(3) Uani 1 1 d . . . . .
H14E H -0.160924 0.696391 0.196923 0.146 Uiso 1 1 calc R U . . .
H14F H -0.126461 0.657588 0.149128 0.146 Uiso 1 1 calc R U . . .
H14G H -0.132969 0.640602 0.201467 0.146 Uiso 1 1 calc R U . . .
C15B C -0.1467(4) 0.6305(5) 0.0215(6) 0.103(4) Uani 1 1 d . . . . .
H15G H -0.146522 0.665312 0.059328 0.154 Uiso 1 1 calc R U . . .
H15H H -0.115711 0.646415 0.004866 0.154 Uiso 1 1 calc R U . . .
H15I H -0.126208 0.601586 0.033290 0.154 Uiso 1 1 calc R U . . .
C16B C -0.2414(7) 0.5411(6) -0.1219(6) 0.113(4) Uani 1 1 d . . . . .
H16G H -0.209957 0.514487 -0.118296 0.169 Uiso 1 1 calc R U . . .
H16H H -0.219295 0.569707 -0.133228 0.169 Uiso 1 1 calc R U . . .
H16I H -0.292045 0.515116 -0.155235 0.169 Uiso 1 1 calc R U . . .
C17B C -0.3916(5) 0.6774(4) -0.1265(4) 0.0691(19) Uani 1 1 d . . . . .
H17G H -0.379464 0.650617 -0.161385 0.104 Uiso 1 1 calc R U . . .
H17H H -0.362166 0.720900 -0.107478 0.104 Uiso 1 1 calc R U . . .
H17I H -0.445362 0.673043 -0.143168 0.104 Uiso 1 1 calc R U . . .
C18B C -0.3506(5) 0.7201(3) 0.0167(4) 0.074(2) Uani 1 1 d . . . . .
H18G H -0.334209 0.707915 0.049245 0.111 Uiso 1 1 calc R U . . .
H18H H -0.397010 0.730887 0.014903 0.111 Uiso 1 1 calc R U . . .
H18I H -0.311285 0.756312 0.027692 0.111 Uiso 1 1 calc R U . . .
C19B C -0.5085(3) 0.5589(2) -0.1358(3) 0.0420(11) Uani 1 1 d . . . . .
C20B C -0.5212(4) 0.5135(3) -0.2003(3) 0.0510(13) Uani 1 1 d . . . . .
C21B C -0.5955(5) 0.4847(4) -0.2474(4) 0.076(2) Uani 1 1 d . . . . .
H21B H -0.604653 0.455099 -0.289830 0.091 Uiso 1 1 calc R U . . .
C22B C -0.6563(4) 0.4987(4) -0.2332(4) 0.073(2) Uani 1 1 d . . . . .
H22B H -0.706125 0.476969 -0.265260 0.088 Uiso 1 1 calc R U . . .
C23B C -0.6437(4) 0.5450(4) -0.1714(4) 0.0667(18) Uani 1 1 d . . . . .
H23B H -0.685115 0.555373 -0.162875 0.080 Uiso 1 1 calc R U . . .
C24B C -0.5695(3) 0.5764(3) -0.1216(3) 0.0507(14) Uani 1 1 d . . . . .
C25B C -0.4578(4) 0.4947(3) -0.2194(3) 0.0578(15) Uani 1 1 d . . . . .
H25B H -0.409360 0.523632 -0.181675 0.069 Uiso 1 1 calc R U . . .
C26B C -0.4563(6) 0.5032(4) -0.2770(4) 0.081(2) Uani 1 1 d . . . . .
H26D H -0.418764 0.486019 -0.290297 0.122 Uiso 1 1 calc R U . . .
H26E H -0.443075 0.547641 -0.263447 0.122 Uiso 1 1 calc R U . . .
H26F H -0.505964 0.481214 -0.312862 0.122 Uiso 1 1 calc R U . . .
C27B C -0.4582(5) 0.4270(3) -0.2339(4) 0.071(2) Uani 1 1 d . . . . .
H27E H -0.502466 0.396735 -0.273105 0.106 Uiso 1 1 calc R U . . .
H27F H -0.459877 0.421967 -0.198208 0.106 Uiso 1 1 calc R U . . .
H27G H -0.412496 0.420006 -0.239349 0.106 Uiso 1 1 calc R U . . .
C28B C -0.5560(3) 0.6296(3) -0.0543(3) 0.0530(14) Uani 1 1 d . . . . .
H28E H -0.502749 0.639498 -0.024867 0.064 Uiso 1 1 calc R U . . .
C29B C -0.5643(5) 0.6900(4) -0.0558(4) 0.075(2) Uani 1 1 d . . . . .
H29G H -0.616593 0.682767 -0.082480 0.112 Uiso 1 1 calc R U . . .
H29H H -0.531334 0.701431 -0.073692 0.112 Uiso 1 1 calc R U . . .
H29I H -0.550074 0.723989 -0.012317 0.112 Uiso 1 1 calc R U . . .
C30B C -0.6067(4) 0.6109(4) -0.0259(4) 0.068(2) Uani 1 1 d . . . . .
H30E H -0.595208 0.645860 0.016371 0.102 Uiso 1 1 calc R U . . .
H30F H -0.597539 0.574904 -0.021920 0.102 Uiso 1 1 calc R U . . .
H30G H -0.659549 0.599867 -0.054090 0.102 Uiso 1 1 calc R U . . .
C31B C -0.2655(7) 0.8334(5) 0.2005(6) 0.127(5) Uani 1 1 d . . . . .
H31G H -0.239844 0.813368 0.222859 0.190 Uiso 1 1 calc R U . . .
H31H H -0.238887 0.878204 0.224610 0.190 Uiso 1 1 calc R U . . .
H31I H -0.266043 0.815320 0.157735 0.190 Uiso 1 1 calc R U . . .
C32B C -0.3846(9) 0.8526(5) 0.1600(7) 0.139(6) Uani 1 1 d . . . . .
H32G H -0.381605 0.836785 0.118557 0.208 Uiso 1 1 calc R U . . .
H32H H -0.361186 0.897965 0.185278 0.208 Uiso 1 1 calc R U . . .
H32I H -0.437496 0.842517 0.153214 0.208 Uiso 1 1 calc R U . . .
C33B C -0.3438(9) 0.8503(4) 0.2613(6) 0.157(7) Uani 1 1 d . . . . .
H33C H -0.394772 0.852782 0.257417 0.188 Uiso 1 1 calc R U . . .
H33D H -0.308852 0.893444 0.288045 0.188 Uiso 1 1 calc R U . . .
C34B C -0.3209(8) 0.8142(6) 0.2970(5) 0.140(6) Uani 1 1 d . . . . .
H34C H -0.268228 0.814907 0.304774 0.168 Uiso 1 1 calc R U . . .
H34D H -0.323173 0.835764 0.339030 0.168 Uiso 1 1 calc R U . . .
C35B C -0.4458(5) 0.7452(4) 0.2559(5) 0.087(2) Uani 1 1 d . . . . .
H35E H -0.468187 0.764165 0.230971 0.131 Uiso 1 1 calc R U . . .
H35F H -0.445874 0.766912 0.298327 0.131 Uiso 1 1 calc R U . . .
H35G H -0.475060 0.701169 0.233942 0.131 Uiso 1 1 calc R U . . .
C36B C -0.3411(7) 0.7130(7) 0.2927(5) 0.124(5) Uani 1 1 d . . . . .
H36E H -0.369055 0.668730 0.262776 0.186 Uiso 1 1 calc R U . . .
H36F H -0.349353 0.726392 0.331766 0.186 Uiso 1 1 calc R U . . .
H36G H -0.287352 0.719436 0.303209 0.186 Uiso 1 1 calc R U . . .
K1C K 0.23333(7) 0.81222(6) 0.36940(6) 0.0457(3) Uani 1 1 d . . . B 1
K2C K 0.27374(7) 0.68131(6) 0.62607(6) 0.0506(3) Uani 1 1 d . . . B 1
Al1C Al 0.12081(7) 0.66340(6) 0.45319(7) 0.0283(3) Uani 1 1 d . . . B 1
Al2C Al 0.38045(7) 0.84028(6) 0.55096(6) 0.0263(3) Uani 1 1 d . . . B 1
O1C O 0.1435(2) 0.72717(17) 0.37550(17) 0.0398(7) Uani 1 1 d . . . B 1
O2C O 0.28924(17) 0.80708(15) 0.48043(15) 0.0327(6) Uani 1 1 d . . . B 1
O3C O 0.20877(18) 0.70203(15) 0.52787(16) 0.0321(6) Uani 1 1 d . . . B 1
O4C O 0.3647(2) 0.76583(18) 0.62080(17) 0.0416(8) Uani 1 1 d . . . B 1
N5C N 0.2427(4) 0.6600(4) 0.7239(3) 0.0750(17) Uani 1 1 d . . . B 1
N6C N 0.3927(4) 0.6626(4) 0.7098(4) 0.083(2) Uani 1 1 d . . . B 1
N7C N 0.1277(4) 0.7570(3) 0.2357(3) 0.0745(17) Uani 1 1 d . . . B 1
N8C N 0.2106(6) 0.8971(5) 0.3175(5) 0.134(5) Uani 1 1 d . . . B 1
C1C C 0.1642(2) 0.7207(2) 0.4244(2) 0.0275(8) Uani 1 1 d . . . B 1
C2C C 0.2402(2) 0.76115(19) 0.4787(2) 0.0262(8) Uani 1 1 d . . . B 1
C3C C 0.2590(2) 0.7463(2) 0.5282(2) 0.0269(8) Uani 1 1 d . . . B 1
C4C C 0.3392(2) 0.7792(2) 0.5769(2) 0.0279(8) Uani 1 1 d . . . B 1
C5C C 0.0270(3) 0.7341(2) 0.4981(3) 0.0403(11) Uani 1 1 d . . . B 1
C6C C 0.0597(3) 0.7719(3) 0.5669(3) 0.0463(12) Uani 1 1 d . . . B 1
C7C C 0.0535(4) 0.8330(3) 0.5958(3) 0.0602(16) Uani 1 1 d . . . B 1
H7C H 0.074044 0.857091 0.641047 0.072 Uiso 1 1 calc R U . B 1
C8C C 0.0184(4) 0.8592(3) 0.5601(4) 0.0688(19) Uani 1 1 d . . . B 1
H8C H 0.015996 0.900396 0.580929 0.083 Uiso 1 1 calc R U . B 1
C9C C -0.0123(4) 0.8244(3) 0.4949(4) 0.0681(19) Uani 1 1 d . . . B 1
H9C H -0.036275 0.842028 0.470788 0.082 Uiso 1 1 calc R U . B 1
C10C C -0.0095(3) 0.7626(3) 0.4619(3) 0.0511(13) Uani 1 1 d . . . B 1
C11C C 0.0986(4) 0.7478(4) 0.6111(3) 0.0640(17) Uani 1 1 d . . . B 1
H11C H 0.098843 0.704685 0.584165 0.077 Uiso 1 1 calc R U . B 1
C12C C 0.1807(4) 0.7901(4) 0.6562(3) 0.074(2) Uani 1 1 d . . . B 1
H12A H 0.205390 0.772429 0.681715 0.111 Uiso 1 1 calc R U . B 1
H12B H 0.180941 0.831893 0.684653 0.111 Uiso 1 1 calc R U . B 1
H12C H 0.207920 0.792910 0.630763 0.111 Uiso 1 1 calc R U . B 1
C13C C 0.0554(6) 0.7460(5) 0.6533(5) 0.097(3) Uani 1 1 d . . . B 1
H13A H 0.073220 0.721569 0.673032 0.146 Uiso 1 1 calc R U . B 1
H13B H 0.001327 0.726819 0.626290 0.146 Uiso 1 1 calc R U . B 1
H13C H 0.064944 0.788607 0.686740 0.146 Uiso 1 1 calc R U . B 1
C14C C -0.0477(4) 0.7280(3) 0.3883(3) 0.0576(15) Uani 1 1 d . . . B 1
H14C H -0.038727 0.686508 0.371585 0.069 Uiso 1 1 calc R U . B 1
C15C C -0.1358(4) 0.7166(4) 0.3654(4) 0.087(3) Uani 1 1 d . . . B 1
H15A H -0.145674 0.756815 0.380012 0.131 Uiso 1 1 calc R U . B 1
H15B H -0.155489 0.694034 0.383431 0.131 Uiso 1 1 calc R U . B 1
H15C H -0.160672 0.691983 0.318642 0.131 Uiso 1 1 calc R U . B 1
C16C C -0.0160(5) 0.7642(4) 0.3602(4) 0.077(2) Uani 1 1 d . . . B 1
H16A H -0.039760 0.739436 0.313421 0.116 Uiso 1 1 calc R U . B 1
H16B H 0.038497 0.772076 0.375288 0.116 Uiso 1 1 calc R U . B 1
H16C H -0.026883 0.804022 0.374172 0.116 Uiso 1 1 calc R U . B 1
C18C C -0.1172(5) 0.5715(4) 0.3472(6) 0.131(5) Uani 1 1 d . . . B 1
H18A H -0.090851 0.563690 0.319153 0.197 Uiso 1 1 calc R U . B 1
H18B H -0.144133 0.601184 0.344554 0.197 Uiso 1 1 calc R U . B 1
H18C H -0.153274 0.532217 0.333698 0.197 Uiso 1 1 calc R U . B 1
C21C C 0.1508(3) 0.5570(2) 0.3685(2) 0.0398(11) Uani 1 1 d . . . B 1
C22C C 0.1136(5) 0.5418(3) 0.3037(3) 0.069(2) Uani 1 1 d . . . B 1
C23C C 0.1537(7) 0.5244(3) 0.2635(4) 0.086(3) Uani 1 1 d . . . B 1
H23C H 0.129550 0.514369 0.220315 0.104 Uiso 1 1 calc R U . B 1
C24C C 0.2269(7) 0.5219(4) 0.2861(4) 0.086(3) Uani 1 1 d . . . B 1
H24C H 0.252210 0.510515 0.258784 0.104 Uiso 1 1 calc R U . B 1
C25C C 0.2621(5) 0.5362(3) 0.3488(4) 0.069(2) Uani 1 1 d . . . B 1
H25C H 0.312098 0.534964 0.364394 0.083 Uiso 1 1 calc R U . B 1
C26C C 0.2247(3) 0.5530(2) 0.3910(3) 0.0436(11) Uani 1 1 d . . . B 1
C27C C 0.0314(7) 0.5416(4) 0.2766(4) 0.112(4) Uani 1 1 d . . . B 1
H27C H 0.015971 0.558896 0.312867 0.135 Uiso 1 1 calc R U . B 1
C28C C 0.0279(9) 0.5854(5) 0.2477(6) 0.210(11) Uani 1 1 d . . . B 1
H28A H 0.026680 0.563300 0.204861 0.315 Uiso 1 1 calc R U . B 1
H28B H 0.072382 0.622491 0.275107 0.315 Uiso 1 1 calc R U . B 1
H28C H -0.017554 0.598072 0.245128 0.315 Uiso 1 1 calc R U . B 1
C29C C -0.0252(7) 0.4756(5) 0.2253(5) 0.110(4) Uani 1 1 d . . . B 1
H29A H -0.076452 0.476538 0.219989 0.164 Uiso 1 1 calc R U . B 1
H29B H -0.013584 0.445613 0.239087 0.164 Uiso 1 1 calc R U . B 1
H29C H -0.021298 0.463243 0.184586 0.164 Uiso 1 1 calc R U . B 1
C30C C 0.2695(3) 0.5691(3) 0.4605(3) 0.0472(12) Uani 1 1 d . . . B 1
H30C H 0.240093 0.587250 0.485541 0.057 Uiso 1 1 calc R U . B 1
C31C C 0.3481(4) 0.6185(3) 0.4927(4) 0.0626(17) Uani 1 1 d . . . B 1
H31A H 0.372359 0.630053 0.537724 0.094 Uiso 1 1 calc R U . B 1
H31B H 0.341896 0.655506 0.489857 0.094 Uiso 1 1 calc R U . B 1
H31C H 0.379332 0.600871 0.470830 0.094 Uiso 1 1 calc R U . B 1
C32C C 0.2774(4) 0.5083(3) 0.4629(4) 0.0676(18) Uani 1 1 d . . . B 1
H32A H 0.302797 0.487791 0.436099 0.101 Uiso 1 1 calc R U . B 1
H32B H 0.227335 0.479916 0.447010 0.101 Uiso 1 1 calc R U . B 1
H32C H 0.306987 0.519305 0.507066 0.101 Uiso 1 1 calc R U . B 1
C33C C 0.4736(3) 0.7748(2) 0.4970(2) 0.0357(10) Uani 1 1 d . . . B 1
C34C C 0.5273(3) 0.7626(3) 0.5403(3) 0.0473(12) Uani 1 1 d . . . B 1
C35C C 0.5434(3) 0.7051(3) 0.5157(3) 0.0561(15) Uani 1 1 d . . . B 1
H35C H 0.579211 0.697146 0.544144 0.067 Uiso 1 1 calc R U . B 1
C36C C 0.5077(4) 0.6600(3) 0.4505(4) 0.0598(16) Uani 1 1 d . . . B 1
H36C H 0.519265 0.621905 0.435328 0.072 Uiso 1 1 calc R U . B 1
C37C C 0.4552(3) 0.6712(3) 0.4080(3) 0.0508(13) Uani 1 1 d . . . B 1
H37C H 0.430806 0.640432 0.364018 0.061 Uiso 1 1 calc R U . B 1
C38C C 0.4380(3) 0.7285(2) 0.4301(2) 0.0384(10) Uani 1 1 d . . . B 1
C39C C 0.5691(4) 0.8113(4) 0.6118(3) 0.072(2) Uani 1 1 d . . . B 1
H39C H 0.549514 0.847736 0.619615 0.086 Uiso 1 1 calc R U . B 1
C40C C 0.6559(5) 0.8355(5) 0.6330(5) 0.094(3) Uani 1 1 d . . . B 1
H40A H 0.678269 0.803153 0.634563 0.141 Uiso 1 1 calc R U . B 1
H40B H 0.678501 0.872992 0.675365 0.141 Uiso 1 1 calc R U . B 1
H40C H 0.665181 0.845514 0.602183 0.141 Uiso 1 1 calc R U . B 1
C41C C 0.5532(5) 0.7851(7) 0.6531(5) 0.115(4) Uani 1 1 d . . . B 1
H41A H 0.503730 0.753350 0.628696 0.173 Uiso 1 1 calc R U . B 1
H41B H 0.553884 0.818998 0.691832 0.173 Uiso 1 1 calc R U . B 1
H41C H 0.591953 0.766465 0.664955 0.173 Uiso 1 1 calc R U . B 1
C42C C 0.3783(4) 0.7374(3) 0.3793(3) 0.0480(12) Uani 1 1 d . . . B 1
H42C H 0.367757 0.776994 0.402643 0.058 Uiso 1 1 calc R U . B 1
C43C C 0.4104(5) 0.7441(4) 0.3329(3) 0.0687(19) Uani 1 1 d . . . B 1
H43A H 0.373373 0.751443 0.302722 0.103 Uiso 1 1 calc R U . B 1
H43B H 0.421152 0.705808 0.309370 0.103 Uiso 1 1 calc R U . B 1
H43C H 0.456870 0.779367 0.357650 0.103 Uiso 1 1 calc R U . B 1
C44C C 0.3031(4) 0.6835(3) 0.3413(3) 0.0588(15) Uani 1 1 d . . . B 1
H44A H 0.265713 0.692940 0.313528 0.088 Uiso 1 1 calc R U . B 1
H44B H 0.285002 0.678807 0.371192 0.088 Uiso 1 1 calc R U . B 1
H44C H 0.311153 0.644653 0.315184 0.088 Uiso 1 1 calc R U . B 1
C45C C 0.3469(3) 0.9403(2) 0.6386(2) 0.0360(10) Uani 1 1 d . . . B 1
C46C C 0.2816(3) 0.9508(2) 0.6051(3) 0.0392(11) Uani 1 1 d . . . B 1
C47C C 0.2268(3) 0.9639(3) 0.6315(3) 0.0545(15) Uani 1 1 d . . . B 1
H47C H 0.183323 0.970327 0.608632 0.065 Uiso 1 1 calc R U . B 1
C48C C 0.2359(4) 0.9673(3) 0.6889(4) 0.0618(17) Uani 1 1 d . . . B 1
H48C H 0.198833 0.975760 0.705041 0.074 Uiso 1 1 calc R U . B 1
C49C C 0.2986(4) 0.9585(3) 0.7223(3) 0.0558(15) Uani 1 1 d . . . B 1
H49C H 0.304919 0.962167 0.762372 0.067 Uiso 1 1 calc R U . B 1
C50C C 0.3552(4) 0.9439(3) 0.6993(3) 0.0497(13) Uani 1 1 d . . . B 1
C51C C 0.2659(3) 0.9500(3) 0.5410(3) 0.0495(13) Uani 1 1 d . . . B 1
H51C H 0.305190 0.936075 0.526328 0.059 Uiso 1 1 calc R U . B 1
C52C C 0.1882(4) 0.9045(4) 0.4880(4) 0.0671(18) Uani 1 1 d . . . B 1
H52A H 0.183942 0.900899 0.447199 0.101 Uiso 1 1 calc R U . B 1
H52B H 0.148579 0.920321 0.498696 0.101 Uiso 1 1 calc R U . B 1
H52C H 0.182692 0.863470 0.484538 0.101 Uiso 1 1 calc R U . B 1
C53C C 0.2716(5) 1.0173(3) 0.5503(4) 0.0691(18) Uani 1 1 d . . . B 1
H53A H 0.268737 1.016760 0.510957 0.104 Uiso 1 1 calc R U . B 1
H53B H 0.319541 1.046862 0.585656 0.104 Uiso 1 1 calc R U . B 1
H53C H 0.229983 1.029981 0.559895 0.104 Uiso 1 1 calc R U . B 1
C54C C 0.4239(4) 0.9358(3) 0.7419(3) 0.0555(14) Uani 1 1 d . . . B 1
H54C H 0.455629 0.922028 0.717939 0.067 Uiso 1 1 calc R U . B 1
C55C C 0.4020(5) 0.8862(4) 0.7610(4) 0.0705(19) Uani 1 1 d . . . B 1
H55A H 0.447281 0.877604 0.781133 0.106 Uiso 1 1 calc R U . B 1
H55B H 0.366165 0.847597 0.722672 0.106 Uiso 1 1 calc R U . B 1
H55C H 0.378947 0.902455 0.791144 0.106 Uiso 1 1 calc R U . B 1
C56C C 0.4725(5) 1.0005(4) 0.8050(4) 0.084(2) Uani 1 1 d . . . B 1
H56A H 0.444522 1.012378 0.831638 0.127 Uiso 1 1 calc R U . B 1
H56B H 0.483351 1.032433 0.793688 0.127 Uiso 1 1 calc R U . B 1
H56C H 0.519869 0.996669 0.828650 0.127 Uiso 1 1 calc R U . B 1
C58C C 0.5731(3) 0.9855(4) 0.7091(3) 0.0619(16) Uani 1 1 d . . . B 1
H58A H 0.574308 0.943269 0.699350 0.093 Uiso 1 1 calc R U . B 1
H58B H 0.567888 1.006500 0.749480 0.093 Uiso 1 1 calc R U . B 1
H58C H 0.619937 1.008985 0.712946 0.093 Uiso 1 1 calc R U . B 1
C61C C 0.1656(6) 0.6220(6) 0.7010(6) 0.117(4) Uani 1 1 d . . . B 1
H61A H 0.130288 0.637650 0.679205 0.176 Uiso 1 1 calc R U . B 1
H61B H 0.156281 0.624285 0.737311 0.176 Uiso 1 1 calc R U . B 1
H61C H 0.158741 0.578607 0.671085 0.176 Uiso 1 1 calc R U . B 1
C62C C 0.2615(12) 0.7258(7) 0.7789(6) 0.177(8) Uani 1 1 d . . . B 1
H62A H 0.311748 0.750669 0.789962 0.265 Uiso 1 1 calc R U . B 1
H62B H 0.260534 0.723650 0.816159 0.265 Uiso 1 1 calc R U . B 1
H62C H 0.224357 0.745231 0.765890 0.265 Uiso 1 1 calc R U . B 1
C63C C 0.2964(7) 0.6305(7) 0.7445(6) 0.123(5) Uani 1 1 d . . . B 1
H63A H 0.280167 0.586671 0.709858 0.148 Uiso 1 1 calc R U . B 1
H63B H 0.292754 0.629625 0.782008 0.148 Uiso 1 1 calc R U . B 1
C64C C 0.3757(4) 0.6580(5) 0.7616(5) 0.087(3) Uani 1 1 d . . . B 1
H64A H 0.404631 0.632980 0.774601 0.105 Uiso 1 1 calc R U . B 1
H64B H 0.393883 0.700451 0.799201 0.105 Uiso 1 1 calc R U . B 1
C65C C 0.4574(8) 0.7224(10) 0.7416(8) 0.238(13) Uani 1 1 d . . . B 1
H65A H 0.459076 0.733752 0.709664 0.357 Uiso 1 1 calc R U . B 1
H65B H 0.504972 0.715746 0.760374 0.357 Uiso 1 1 calc R U . B 1
H65C H 0.449766 0.756110 0.775308 0.357 Uiso 1 1 calc R U . B 1
C66C C 0.3876(15) 0.5940(11) 0.6622(8) 0.269(15) Uani 1 1 d . . . B 1
H66A H 0.334696 0.568289 0.636869 0.403 Uiso 1 1 calc R U . B 1
H66B H 0.414355 0.576103 0.686630 0.403 Uiso 1 1 calc R U . B 1
H66C H 0.410552 0.595126 0.633591 0.403 Uiso 1 1 calc R U . B 1
C67C C 0.0571(6) 0.7510(6) 0.2465(6) 0.104(3) Uani 1 1 d . . . B 1
H67A H 0.055427 0.724727 0.265856 0.156 Uiso 1 1 calc R U . B 1
H67B H 0.013184 0.731884 0.205484 0.156 Uiso 1 1 calc R U . B 1
H67C H 0.056528 0.792359 0.275088 0.156 Uiso 1 1 calc R U . B 1
C68C C 0.1384(15) 0.7006(9) 0.1949(7) 0.277(15) Uani 1 1 d . . . B 1
H68A H 0.192353 0.706469 0.206812 0.415 Uiso 1 1 calc R U . B 1
H68B H 0.113871 0.690431 0.150346 0.415 Uiso 1 1 calc R U . B 1
H68C H 0.116359 0.666455 0.199647 0.415 Uiso 1 1 calc R U . B 1
C69C C 0.1306(5) 0.8019(5) 0.2107(4) 0.083(2) Uani 1 1 d . . . B 1
H69A H 0.170915 0.799908 0.195180 0.100 Uiso 1 1 calc R U . B 1
H69B H 0.082384 0.787406 0.173403 0.100 Uiso 1 1 calc R U . B 1
C70C C 0.1436(6) 0.8657(4) 0.2553(5) 0.092(3) Uani 1 1 d . . . B 1
H70A H 0.098538 0.868264 0.264529 0.110 Uiso 1 1 calc R U . B 1
H70B H 0.147107 0.890129 0.233814 0.110 Uiso 1 1 calc R U . B 1
C71C C 0.2817(8) 0.8901(13) 0.2950(10) 0.276(17) Uani 1 1 d . . . B 1
H71A H 0.329341 0.908549 0.332931 0.414 Uiso 1 1 calc R U . B 1
H71B H 0.282596 0.911870 0.271027 0.414 Uiso 1 1 calc R U . B 1
H71C H 0.274616 0.845940 0.267870 0.414 Uiso 1 1 calc R U . B 1
C72C C 0.2206(15) 0.9594(6) 0.3612(7) 0.282(17) Uani 1 1 d . . . B 1
H72A H 0.171472 0.964736 0.358716 0.423 Uiso 1 1 calc R U . B 1
H72B H 0.245393 0.987430 0.350705 0.423 Uiso 1 1 calc R U . B 1
H72C H 0.251823 0.969233 0.404665 0.423 Uiso 1 1 calc R U . B 1
Si2C Si 0.06708(8) 0.52969(7) 0.43215(8) 0.0375(4) Uani 0.906(4) 1 d . . P B 1
Si3C Si 0.49512(8) 0.89644(7) 0.51335(7) 0.0316(4) Uani 0.849(4) 1 d . . P B 1
Si4C Si 0.48914(8) 0.98093(7) 0.64156(7) 0.0338(4) Uani 0.849(4) 1 d . . P B 1
Si28 Si -0.04514(9) 0.60553(9) 0.43435(13) 0.0631(7) Uani 0.906(4) 1 d . . P B
1
O5C O -0.0124(2) 0.5457(2) 0.4303(3) 0.0607(12) Uani 1 1 d . . . B 1
O6C O 0.5156(2) 0.96105(18) 0.5803(2) 0.0456(8) Uani 1 1 d . . . B 1
N1C N 0.0329(2) 0.6713(2) 0.4660(2) 0.0414(10) Uani 1 1 d . . . B 1
N2C N 0.1121(2) 0.57794(19) 0.4111(2) 0.0366(8) Uani 1 1 d . . . B 1
N3C N 0.4568(2) 0.83402(18) 0.52132(19) 0.0336(8) Uani 1 1 d . . . B 1
N4C N 0.4022(2) 0.92557(19) 0.6117(2) 0.0388(9) Uani 1 1 d . . . B 1
C17C C -0.0955(5) 0.6209(4) 0.4894(7) 0.125(5) Uani 1 1 d . . . B 1
H17A H -0.114947 0.582186 0.488480 0.188 Uiso 1 1 calc R U . B 1
H17B H -0.137405 0.635767 0.475072 0.188 Uiso 1 1 calc R U . B 1
H17C H -0.060209 0.652502 0.533165 0.188 Uiso 1 1 calc R U . B 1
C19C C 0.1190(4) 0.5463(3) 0.5173(3) 0.0573(15) Uani 1 1 d . . . B 1
H19A H 0.127923 0.590009 0.547582 0.086 Uiso 1 1 calc R U . B 1
H19B H 0.167274 0.537975 0.522413 0.086 Uiso 1 1 calc R U . B 1
H19C H 0.088492 0.519306 0.525608 0.086 Uiso 1 1 calc R U . B 1
C20C C 0.0436(4) 0.4436(3) 0.3721(4) 0.0649(17) Uani 1 1 d . . . B 1
H20A H 0.014372 0.418082 0.382613 0.097 Uiso 1 1 calc R U . B 1
H20B H 0.090228 0.433275 0.373985 0.097 Uiso 1 1 calc R U . B 1
H20C H 0.013970 0.435404 0.329004 0.097 Uiso 1 1 calc R U . B 1
C57C C 0.4793(4) 1.0615(3) 0.6664(4) 0.073(2) Uani 1 1 d . . . B 1
H57A H 0.529163 1.092050 0.686605 0.109 Uiso 1 1 calc R U . B 1
H57B H 0.456025 1.071797 0.696742 0.109 Uiso 1 1 calc R U . B 1
H57C H 0.447724 1.062477 0.628603 0.109 Uiso 1 1 calc R U . B 1
C59C C 0.4262(4) 0.9074(3) 0.4483(3) 0.0530(13) Uani 1 1 d . . . B 1
H59A H 0.384387 0.917526 0.459398 0.079 Uiso 1 1 calc R U . B 1
H59B H 0.406529 0.868795 0.407016 0.079 Uiso 1 1 calc R U . B 1
H59C H 0.452584 0.941425 0.445589 0.079 Uiso 1 1 calc R U . B 1
C60C C 0.5846(4) 0.8892(3) 0.4995(4) 0.0599(16) Uani 1 1 d . . . B 1
H60A H 0.606172 0.925204 0.497076 0.090 Uiso 1 1 calc R U . B 1
H60B H 0.572124 0.850861 0.459427 0.090 Uiso 1 1 calc R U . B 1
H60C H 0.621314 0.887937 0.535022 0.090 Uiso 1 1 calc R U . B 1
Si6C Si 0.0113(11) 0.5198(9) 0.3579(9) 0.055(5) Uiso 0.094(4) 1 d . . P B 2
Si8C Si 0.4379(7) 0.9702(6) 0.5680(6) 0.056(3) Uiso 0.151(4) 1 d . . P B 2
C1S C -0.1883(6) 0.8845(5) 0.5251(6) 0.097(3) Uani 1 1 d . . . . .
H1SA H -0.163788 0.875181 0.495605 0.145 Uiso 1 1 calc R U . . .
H1SB H -0.158570 0.925043 0.563599 0.145 Uiso 1 1 calc R U . . .
H1SC H -0.238821 0.885670 0.504286 0.145 Uiso 1 1 calc R U . . .
C2S C -0.1942(5) 0.8339(5) 0.5435(5) 0.084(2) Uani 1 1 d . . . . .
H2SA H -0.211828 0.846986 0.578045 0.101 Uiso 1 1 calc R U . . .
H2SB H -0.143379 0.830366 0.560564 0.101 Uiso 1 1 calc R U . . .
C3S C -0.2475(5) 0.7695(4) 0.4878(4) 0.0688(18) Uani 1 1 d . . . . .
H3SA H -0.298171 0.773459 0.471151 0.083 Uiso 1 1 calc R U . . .
H3SB H -0.230083 0.757228 0.453107 0.083 Uiso 1 1 calc R U . . .
C4S C -0.2549(4) 0.7167(4) 0.5033(4) 0.0708(19) Uani 1 1 d . . . . .
H4SA H -0.277437 0.726770 0.534627 0.085 Uiso 1 1 calc R U . . .
H4SB H -0.203786 0.715402 0.523959 0.085 Uiso 1 1 calc R U . . .
C5S C -0.3025(5) 0.6514(4) 0.4453(5) 0.082(2) Uani 1 1 d . . . . .
H5SA H -0.352372 0.653389 0.422814 0.098 Uiso 1 1 calc R U . . .
H5SB H -0.277842 0.640000 0.415422 0.098 Uiso 1 1 calc R U . . .
C6S C -0.3141(6) 0.5996(5) 0.4618(7) 0.109(4) Uani 1 1 d . . . . .
H6SA H -0.341427 0.559410 0.422332 0.164 Uiso 1 1 calc R U . . .
H6SB H -0.343139 0.608070 0.487772 0.164 Uiso 1 1 calc R U . . .
H6SC H -0.265051 0.598401 0.485911 0.164 Uiso 1 1 calc R U . . .
C04N C -0.0334(5) 0.9811(5) 0.4688(5) 0.094(3) Uani 1 1 d . . . . .
H04A H -0.063128 1.008617 0.462591 0.112 Uiso 1 1 calc R U . . .
H04B H -0.065295 0.948749 0.470882 0.112 Uiso 1 1 calc R U . . .
C04Z C -0.0154(7) 0.9488(6) 0.4098(7) 0.111(4) Uani 1 1 d . . . . .
H04C H 0.013298 0.981250 0.405731 0.133 Uiso 1 1 calc R U . . .
H04D H 0.017351 0.923553 0.417220 0.133 Uiso 1 1 calc R U . . .
C05L C -0.0849(8) 0.9065(6) 0.3466(7) 0.125(4) Uani 1 1 d . . . . .
H05A H -0.068925 0.883749 0.312789 0.188 Uiso 1 1 calc R U . . .
H05B H -0.113727 0.931961 0.335323 0.188 Uiso 1 1 calc R U . . .
H05C H -0.116367 0.876732 0.351379 0.188 Uiso 1 1 calc R U . . .
C7S C 0.1239(11) 0.6902(11) -0.1325(12) 0.262(13) Uani 1 1 d D U . . .
H7SA H 0.121197 0.670645 -0.175953 0.393 Uiso 1 1 calc R U . . .
H7SB H 0.104917 0.726015 -0.124362 0.393 Uiso 1 1 calc R U . . .
H7SC H 0.093122 0.659867 -0.127819 0.393 Uiso 1 1 calc R U . . .
C8S C 0.2049(12) 0.7119(10) -0.0849(8) 0.179(7) Uani 1 1 d D U . . .
H8SA H 0.221848 0.674597 -0.093385 0.214 Uiso 1 1 calc R U . . .
H8SB H 0.235462 0.738290 -0.094258 0.214 Uiso 1 1 calc R U . . .
C9S C 0.2236(10) 0.7471(8) -0.0155(7) 0.201(9) Uani 1 1 d D U . . .
H9SA H 0.206332 0.784092 -0.008158 0.241 Uiso 1 1 calc R U . . .
H9SB H 0.190834 0.720596 -0.007643 0.241 Uiso 1 1 calc R U . . .
C10S C 0.2996(9) 0.7700(9) 0.0363(8) 0.173(7) Uani 1 1 d D U . . .
H10G H 0.331526 0.800095 0.031608 0.208 Uiso 1 1 calc R U . . .
H10H H 0.319240 0.734025 0.027167 0.208 Uiso 1 1 calc R U . . .
C11S C 0.3142(11) 0.8010(12) 0.1069(8) 0.271(13) Uani 1 1 d D U . . .
H11H H 0.298078 0.838795 0.117348 0.325 Uiso 1 1 calc R U . . .
H11I H 0.280613 0.772181 0.111786 0.325 Uiso 1 1 calc R U . . .
C12S C 0.3924(12) 0.8199(10) 0.1567(9) 0.288(15) Uani 1 1 d D U . . .
H12F H 0.419961 0.862355 0.169950 0.432 Uiso 1 1 calc R U . . .
H12G H 0.418810 0.791152 0.138797 0.432 Uiso 1 1 calc R U . . .
H12H H 0.389398 0.818683 0.193808 0.432 Uiso 1 1 calc R U . . .
C13S C 0.4502(8) 0.8493(8) 0.9362(9) 0.221(10) Uani 1 1 d D U . . .
H13J H 0.495141 0.840568 0.930182 0.331 Uiso 1 1 calc R U . . .
H13K H 0.417780 0.851968 0.899848 0.331 Uiso 1 1 calc R U . . .
H13L H 0.422770 0.815790 0.938942 0.331 Uiso 1 1 calc R U . . .
C14S C 0.4734(10) 0.9105(7) 0.9971(10) 0.249(11) Uani 1 1 d D U . . .
H14H H 0.433181 0.911287 1.012530 0.299 Uiso 1 1 calc R U . . .
H14I H 0.519576 0.913952 1.030274 0.299 Uiso 1 1 calc R U . . .
C15S C 0.4881(5) 0.9652(2) 0.9869(7) 0.124(4) Uani 1 1 d D U . . .
H15J H 0.439194 0.953281 0.951291 0.149 Uiso 1 1 calc R U . . .
H15K H 0.522490 0.954059 0.965702 0.149 Uiso 1 1 calc R U . . .
C16S C 0.5859(9) 0.5971(9) 0.6433(9) 0.171(7) Uani 1 1 d D U . . .
H16J H 0.619863 0.639779 0.673530 0.257 Uiso 1 1 calc R U . . .
H16K H 0.612314 0.567511 0.647221 0.257 Uiso 1 1 calc R U . . .
H16L H 0.541900 0.591282 0.652641 0.257 Uiso 1 1 calc R U . . .
C17S C 0.5607(16) 0.5861(9) 0.5758(9) 0.318(16) Uani 1 1 d D U . . .
H17J H 0.527210 0.610756 0.568342 0.382 Uiso 1 1 calc R U . . .
H17K H 0.604320 0.596518 0.566645 0.382 Uiso 1 1 calc R U . . .
C18S C 0.5195(7) 0.5177(8) 0.5362(2) 0.163(7) Uani 1 1 d D U . . .
H18J H 0.480624 0.510517 0.551404 0.196 Uiso 1 1 calc R U . . .
H18K H 0.555870 0.496644 0.547987 0.196 Uiso 1 1 calc R U . . .
C19S C -0.0119(4) 0.4656(4) -0.0088(4) 0.0733(19) Uani 1 1 d . . . . .
H19D H -0.065079 0.446071 -0.040357 0.088 Uiso 1 1 calc R U . . .
H19E H 0.018483 0.444431 -0.030498 0.088 Uiso 1 1 calc R U . . .
C20S C -0.0046(5) 0.4523(5) 0.0450(5) 0.088(3) Uani 1 1 d . . . . .
H20D H 0.048831 0.469432 0.075734 0.106 Uiso 1 1 calc R U . . .
H20E H -0.033696 0.473974 0.067835 0.106 Uiso 1 1 calc R U . . .
C21S C -0.0320(7) 0.3841(6) 0.0224(7) 0.116(4) Uani 1 1 d . . . . .
H21C H -0.086610 0.368117 -0.002710 0.175 Uiso 1 1 calc R U . . .
H21D H -0.019877 0.377951 0.059367 0.175 Uiso 1 1 calc R U . . .
H21E H -0.007447 0.361553 -0.004230 0.175 Uiso 1 1 calc R U . . .
Si3A Si 0.2316(17) 1.1319(14) 0.9834(15) 0.034(8) Uiso 0.043(4) 1 d . . P A 2
Si4A Si 0.097(2) 1.0921(17) 0.8591(18) 0.046(9) Uiso 0.043(4) 1 d . . P A 2
Si5C Si 0.0049(10) 0.6059(8) 0.4877(9) 0.049(4) Uiso 0.094(4) 1 d . . P B 2
Si7C Si 0.5457(11) 0.8939(10) 0.5579(10) 0.091(5) Uiso 0.151(4) 1 d . . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1A O1A 2.601(4) . ?
K1A O2A 2.664(3) . ?
K1A N3A 2.843(6) . ?
K1A N4A 2.857(6) . ?
K1A C1A 3.384(4) . ?
K1A C2A 3.394(5) . ?
Al1A O2A 1.828(3) . ?
Al1A C1A 2.042(5) 2_577 ?
Al1A N1A 1.854(4) . ?
Al1A N2A 1.850(4) . ?
O1A C1A 1.249(6) . ?
O2A C2A 1.360(5) . ?
N3A C31A 1.475(11) . ?
N3A C32A 1.450(11) . ?
N3A C33A 1.479(9) . ?
N4A C34A 1.474(10) . ?
N4A C35A 1.407(12) . ?
N4A C36A 1.450(11) . ?
C1A C2A 1.482(5) . ?
C2A C2A 1.371(9) 2_577 ?
C3A C4A 1.422(7) . ?
C3A C8A 1.408(7) . ?
C3A N1A 1.443(6) . ?
C4A C5A 1.393(8) . ?
C4A C9A 1.514(8) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.378(9) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.376(9) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.390(8) . ?
C8A C12A 1.527(8) . ?
C9A H9A 0.9800 . ?
C9A C10A 1.529(7) . ?
C9A C11A 1.531(9) . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11D 0.9600 . ?
C12A H12D 0.9800 . ?
C12A C13A 1.532(10) . ?
C12A C14A 1.543(9) . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14D 0.9600 . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C15A Si1A 1.868(9) . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C18A Si2A 1.859(6) . ?
C19A C20A 1.407(8) . ?
C19A C24A 1.421(8) . ?
C19A N2A 1.448(7) . ?
C20A C21A 1.407(9) . ?
C20A C25A 1.494(9) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.367(14) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.364(14) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.407(12) . ?
C24A C28A 1.538(12) . ?
C25A H25A 0.9800 . ?
C25A C26A 1.524(7) . ?
C25A C27A 1.531(8) . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27D 0.9600 . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
C29A C28A 1.502(10) . ?
C30A H30A 0.9600 . ?
C30A H30B 0.9600 . ?
C30A H30D 0.9600 . ?
C30A C28A 1.547(10) . ?
C31A H31D 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9600 . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 0.9600 . ?
C33A H33A 0.9700 . ?
C33A H33B 0.9700 . ?
C33A C34A 1.483(12) . ?
C34A H34A 0.9700 . ?
C34A H34B 0.9700 . ?
C35A H35A 0.9600 . ?
C35A H35B 0.9600 . ?
C35A H35D 0.9600 . ?
C36A H36A 0.9600 . ?
C36A H36B 0.9600 . ?
C36A H36D 0.9600 . ?
Si1A O3A 1.634(4) . ?
Si1A N1A 1.731(4) . ?
Si1A C16A 1.854(8) . ?
Si2A O3A 1.628(4) . ?
Si2A N2A 1.722(4) . ?
Si2A C17A 1.862(6) . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C28A H28D 0.9800 . ?
K1B O1B 2.609(4) . ?
K1B O2B 2.655(3) . ?
K1B N3B 2.827(7) . ?
K1B N4B 2.822(6) . ?
K1B C1B 3.375(4) . ?
K1B C2B 3.384(4) . ?
Si1B O011 1.640(5) . ?
Si1B N1B 1.733(4) . ?
Si1B C15B 1.867(9) . ?
Si1B C16B 1.867(10) . ?
Si2B O011 1.620(5) . ?
Si2B N2B 1.721(4) . ?
Si2B C17B 1.857(6) . ?
Si2B C18B 1.842(7) . ?
Al1B O2B 1.830(3) . ?
Al1B N1B 1.857(4) . ?
Al1B N2B 1.850(4) . ?
Al1B C1B 2.050(4) 2_465 ?
O1B C1B 1.244(6) . ?
O2B C2B 1.351(5) . ?
N1B C3B 1.433(7) . ?
N2B C19B 1.415(7) . ?
N3B C31B 1.460(14) . ?
N3B C32B 1.467(16) . ?
N3B C33B 1.494(12) . ?
N4B C34B 1.411(12) . ?
N4B C35B 1.439(10) . ?
N4B C36B 1.462(12) . ?
C1B C2B 1.484(5) . ?
C2B C2B 1.370(9) 2_465 ?
C3B C4B 1.420(7) . ?
C3B C8B 1.424(8) . ?
C4B C5B 1.382(8) . ?
C4B C9B 1.508(8) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.367(10) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.379(10) . ?
C7B H7B 0.9300 . ?
C7B C8B 1.387(8) . ?
C8B C12B 1.514(8) . ?
C9B H9B 0.9800 . ?
C9B C10B 1.517(9) . ?
C9B C11B 1.556(8) . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C11B H11G 0.9600 . ?
C12B H12E 0.9800 . ?
C12B C13B 1.531(10) . ?
C12B C14B 1.538(10) . ?
C13B H13G 0.9600 . ?
C13B H13H 0.9600 . ?
C13B H13I 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C14B H14G 0.9600 . ?
C15B H15G 0.9600 . ?
C15B H15H 0.9600 . ?
C15B H15I 0.9600 . ?
C16B H16G 0.9600 . ?
C16B H16H 0.9600 . ?
C16B H16I 0.9600 . ?
C17B H17G 0.9600 . ?
C17B H17H 0.9600 . ?
C17B H17I 0.9600 . ?
C18B H18G 0.9600 . ?
C18B H18H 0.9600 . ?
C18B H18I 0.9600 . ?
C19B C20B 1.423(8) . ?
C19B C24B 1.400(8) . ?
C20B C21B 1.377(10) . ?
C20B C25B 1.504(9) . ?
C21B H21B 0.9300 . ?
C21B C22B 1.372(12) . ?
C22B H22B 0.9300 . ?
C22B C23B 1.381(12) . ?
C23B H23B 0.9300 . ?
C23B C24B 1.398(9) . ?
C24B C28B 1.530(10) . ?
C25B H25B 0.9800 . ?
C25B C26B 1.549(9) . ?
C25B C27B 1.535(8) . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9600 . ?
C27B H27G 0.9600 . ?
C28B H28E 0.9800 . ?
C28B C29B 1.525(8) . ?
C28B C30B 1.508(8) . ?
C29B H29G 0.9600 . ?
C29B H29H 0.9600 . ?
C29B H29I 0.9600 . ?
C30B H30E 0.9600 . ?
C30B H30F 0.9600 . ?
C30B H30G 0.9600 . ?
C31B H31G 0.9600 . ?
C31B H31H 0.9600 . ?
C31B H31I 0.9600 . ?
C32B H32G 0.9600 . ?
C32B H32H 0.9600 . ?
C32B H32I 0.9600 . ?
C33B H33C 0.9700 . ?
C33B H33D 0.9700 . ?
C33B C34B 1.52(2) . ?
C34B H34C 0.9700 . ?
C34B H34D 0.9700 . ?
C35B H35E 0.9600 . ?
C35B H35F 0.9600 . ?
C35B H35G 0.9600 . ?
C36B H36E 0.9600 . ?
C36B H36F 0.9600 . ?
C36B H36G 0.9600 . ?
K1C O1C 2.624(4) . ?
K1C O2C 2.705(3) . ?
K1C N7C 2.868(6) . ?
K1C N8C 2.898(7) . ?
K1C C1C 3.426(4) . ?
K1C C2C 3.433(4) . ?
K2C O3C 2.672(3) . ?
K2C O4C 2.614(4) . ?
K2C N5C 2.924(6) . ?
K2C N6C 2.814(7) . ?
K2C C3C 3.409(4) . ?
K2C C4C 3.406(4) . ?
Al1C O3C 1.822(3) . ?
Al1C C1C 2.034(4) . ?
Al1C N1C 1.843(4) . ?
Al1C N2C 1.848(4) . ?
Al2C O2C 1.817(3) . ?
Al2C C4C 2.037(4) . ?
Al2C N3C 1.842(4) . ?
Al2C N4C 1.866(4) . ?
O1C C1C 1.246(5) . ?
O2C C2C 1.349(5) . ?
O3C C3C 1.353(5) . ?
O4C C4C 1.250(5) . ?
N5C C61C 1.432(12) . ?
N5C C62C 1.497(14) . ?
N5C C63C 1.428(11) . ?
N6C C64C 1.475(10) . ?
N6C C65C 1.495(15) . ?
N6C C66C 1.553(19) . ?
N7C C67C 1.472(11) . ?
N7C C68C 1.409(13) . ?
N7C C69C 1.485(10) . ?
N8C C70C 1.458(12) . ?
N8C C71C 1.64(2) . ?
N8C C72C 1.382(19) . ?
C1C C2C 1.477(6) . ?
C2C C3C 1.392(6) . ?
C3C C4C 1.474(6) . ?
C5C C6C 1.416(8) . ?
C5C C10C 1.439(8) . ?
C5C N1C 1.435(6) . ?
C6C C7C 1.395(8) . ?
C6C C11C 1.510(9) . ?
C7C H7C 0.9300 . ?
C7C C8C 1.373(10) . ?
C8C H8C 0.9300 . ?
C8C C9C 1.339(11) . ?
C9C H9C 0.9300 . ?
C9C C10C 1.396(9) . ?
C10C C14C 1.511(9) . ?
C11C H11C 0.9800 . ?
C11C C12C 1.516(11) . ?
C11C C13C 1.547(9) . ?
C12C H12A 0.9600 . ?
C12C H12B 0.9600 . ?
C12C H12C 0.9600 . ?
C13C H13A 0.9600 . ?
C13C H13B 0.9600 . ?
C13C H13C 0.9600 . ?
C14C H14C 0.9800 . ?
C14C C15C 1.558(9) . ?
C14C C16C 1.525(11) . ?
C15C H15A 0.9600 . ?
C15C H15B 0.9600 . ?
C15C H15C 0.9600 . ?
C16C H16A 0.9600 . ?
C16C H16B 0.9600 . ?
C16C H16C 0.9600 . ?
C18C H18A 0.9600 . ?
C18C H18B 0.9600 . ?
C18C H18C 0.9600 . ?
C18C Si28 1.896(11) . ?
C21C C22C 1.397(8) . ?
C21C C26C 1.393(8) . ?
C21C N2C 1.442(6) . ?
C22C C23C 1.414(12) . ?
C22C C27C 1.512(13) . ?
C23C H23C 0.9300 . ?
C23C C24C 1.367(14) . ?
C24C H24C 0.9300 . ?
C24C C25C 1.352(12) . ?
C25C H25C 0.9300 . ?
C25C C26C 1.408(8) . ?
C26C C30C 1.514(8) . ?
C27C H27C 0.9800 . ?
C27C C28C 1.529(14) . ?
C27C C29C 1.523(13) . ?
C28C H28A 0.9600 . ?
C28C H28B 0.9600 . ?
C28C H28C 0.9600 . ?
C29C H29A 0.9600 . ?
C29C H29B 0.9600 . ?
C29C H29C 0.9600 . ?
C30C H30C 0.9800 . ?
C30C C31C 1.525(8) . ?
C30C C32C 1.541(8) . ?
C31C H31A 0.9600 . ?
C31C H31B 0.9600 . ?
C31C H31C 0.9600 . ?
C32C H32A 0.9600 . ?
C32C H32B 0.9600 . ?
C32C H32C 0.9600 . ?
C33C C34C 1.410(7) . ?
C33C C38C 1.411(7) . ?
C33C N3C 1.436(6) . ?
C34C C35C 1.395(8) . ?
C34C C39C 1.505(9) . ?
C35C H35C 0.9300 . ?
C35C C36C 1.376(10) . ?
C36C H36C 0.9300 . ?
C36C C37C 1.369(9) . ?
C37C H37C 0.9300 . ?
C37C C38C 1.397(7) . ?
C38C C42C 1.538(8) . ?
C39C H39C 0.9800 . ?
C39C C40C 1.534(11) . ?
C39C C41C 1.513(12) . ?
C40C H40A 0.9600 . ?
C40C H40B 0.9600 . ?
C40C H40C 0.9600 . ?
C41C H41A 0.9600 . ?
C41C H41B 0.9600 . ?
C41C H41C 0.9600 . ?
C42C H42C 0.9800 . ?
C42C C43C 1.531(8) . ?
C42C C44C 1.518(9) . ?
C43C H43A 0.9600 . ?
C43C H43B 0.9600 . ?
C43C H43C 0.9600 . ?
C44C H44A 0.9600 . ?
C44C H44B 0.9600 . ?
C44C H44C 0.9600 . ?
C45C C46C 1.398(7) . ?
C45C C50C 1.435(7) . ?
C45C N4C 1.437(6) . ?
C46C C47C 1.414(7) . ?
C46C C51C 1.524(8) . ?
C47C H47C 0.9300 . ?
C47C C48C 1.352(10) . ?
C48C H48C 0.9300 . ?
C48C C49C 1.340(10) . ?
C49C H49C 0.9300 . ?
C49C C50C 1.404(8) . ?
C50C C54C 1.512(9) . ?
C51C H51C 0.9800 . ?
C51C C52C 1.512(9) . ?
C51C C53C 1.547(8) . ?
C52C H52A 0.9600 . ?
C52C H52B 0.9600 . ?
C52C H52C 0.9600 . ?
C53C H53A 0.9600 . ?
C53C H53B 0.9600 . ?
C53C H53C 0.9600 . ?
C54C H54C 0.9800 . ?
C54C C55C 1.543(9) . ?
C54C C56C 1.550(10) . ?
C55C H55A 0.9600 . ?
C55C H55B 0.9600 . ?
C55C H55C 0.9600 . ?
C56C H56A 0.9600 . ?
C56C H56B 0.9600 . ?
C56C H56C 0.9600 . ?
C58C H58A 0.9600 . ?
C58C H58B 0.9600 . ?
C58C H58C 0.9600 . ?
C58C Si4C 1.884(7) . ?
C61C H61A 0.9600 . ?
C61C H61B 0.9600 . ?
C61C H61C 0.9600 . ?
C62C H62A 0.9600 . ?
C62C H62B 0.9600 . ?
C62C H62C 0.9600 . ?
C63C H63A 0.9700 . ?
C63C H63B 0.9700 . ?
C63C C64C 1.433(13) . ?
C64C H64A 0.9700 . ?
C64C H64B 0.9700 . ?
C65C H65A 0.9600 . ?
C65C H65B 0.9600 . ?
C65C H65C 0.9600 . ?
C66C H66A 0.9600 . ?
C66C H66B 0.9600 . ?
C66C H66C 0.9600 . ?
C67C H67A 0.9600 . ?
C67C H67B 0.9600 . ?
C67C H67C 0.9600 . ?
C68C H68A 0.9600 . ?
C68C H68B 0.9600 . ?
C68C H68C 0.9600 . ?
C69C H69A 0.9700 . ?
C69C H69B 0.9700 . ?
C69C C70C 1.403(13) . ?
C70C H70A 0.9700 . ?
C70C H70B 0.9700 . ?
C71C H71A 0.9600 . ?
C71C H71B 0.9600 . ?
C71C H71C 0.9600 . ?
C72C H72A 0.9600 . ?
C72C H72B 0.9600 . ?
C72C H72C 0.9600 . ?
Si2C O5C 1.624(4) . ?
Si2C N2C 1.729(4) . ?
Si2C C19C 1.870(7) . ?
Si2C C20C 1.869(7) . ?
Si3C O6C 1.612(4) . ?
Si3C N3C 1.729(4) . ?
Si3C C59C 1.893(6) . ?
Si3C C60C 1.882(6) . ?
Si4C O6C 1.659(4) . ?
Si4C N4C 1.722(4) . ?
Si4C C57C 1.853(6) . ?
Si28 O5C 1.646(4) . ?
Si28 N1C 1.735(4) . ?
Si28 C17C 1.864(9) . ?
C17C H17A 0.9600 . ?
C17C H17B 0.9600 . ?
C17C H17C 0.9600 . ?
C19C H19A 0.9600 . ?
C19C H19B 0.9600 . ?
C19C H19C 0.9600 . ?
C20C H20A 0.9600 . ?
C20C H20B 0.9600 . ?
C20C H20C 0.9600 . ?
C57C H57A 0.9600 . ?
C57C H57B 0.9600 . ?
C57C H57C 0.9600 . ?
C59C H59A 0.9600 . ?
C59C H59B 0.9600 . ?
C59C H59C 0.9600 . ?
C60C H60A 0.9600 . ?
C60C H60B 0.9600 . ?
C60C H60C 0.9600 . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?
C1S C2S 1.498(12) . ?
C2S H2SA 0.9700 . ?
C2S H2SB 0.9700 . ?
C2S C3S 1.506(12) . ?
C3S H3SA 0.9700 . ?
C3S H3SB 0.9700 . ?
C3S C4S 1.503(11) . ?
C4S H4SA 0.9700 . ?
C4S H4SB 0.9700 . ?
C4S C5S 1.511(13) . ?
C5S H5SA 0.9700 . ?
C5S H5SB 0.9700 . ?
C5S C6S 1.504(12) . ?
C6S H6SA 0.9600 . ?
C6S H6SB 0.9600 . ?
C6S H6SC 0.9600 . ?
C04N C04N 1.46(2) 2_576 ?
C04N H04A 0.9700 . ?
C04N H04B 0.9700 . ?
C04N C04Z 1.520(15) . ?
C04Z H04C 0.9700 . ?
C04Z H04D 0.9700 . ?
C04Z C05L 1.502(17) . ?
C05L H05A 0.9600 . ?
C05L H05B 0.9600 . ?
C05L H05C 0.9600 . ?
C7S H7SA 0.9600 . ?
C7S H7SB 0.9600 . ?
C7S H7SC 0.9600 . ?
C7S C8S 1.486(10) . ?
C8S H8SA 0.9700 . ?
C8S H8SB 0.9700 . ?
C8S C9S 1.453(9) . ?
C9S H9SA 0.9700 . ?
C9S H9SB 0.9700 . ?
C9S C10S 1.450(9) . ?
C10S H10G 0.9700 . ?
C10S H10H 0.9700 . ?
C10S C11S 1.496(9) . ?
C11S H11H 0.9700 . ?
C11S H11I 0.9700 . ?
C11S C12S 1.476(9) . ?
C12S H12F 0.9600 . ?
C12S H12G 0.9600 . ?
C12S H12H 0.9600 . ?
C13S H13J 0.9600 . ?
C13S H13K 0.9600 . ?
C13S H13L 0.9600 . ?
C13S C14S 1.480(10) . ?
C14S H14H 0.9700 . ?
C14S H14I 0.9700 . ?
C14S C15S 1.478(10) . ?
C15S C15S 1.482(9) 2_677 ?
C15S H15J 0.9700 . ?
C15S H15K 0.9700 . ?
C16S H16J 0.9600 . ?
C16S H16K 0.9600 . ?
C16S H16L 0.9600 . ?
C16S C17S 1.485(10) . ?
C17S H17J 0.9700 . ?
C17S H17K 0.9700 . ?
C17S C18S 1.465(10) . ?
C18S C18S 1.486(10) 2_666 ?
C18S H18J 0.9700 . ?
C18S H18K 0.9700 . ?
C19S C19S 1.511(16) 2_565 ?
C19S H19D 0.9700 . ?
C19S H19E 0.9700 . ?
C19S C20S 1.485(11) . ?
C20S H20D 0.9700 . ?
C20S H20E 0.9700 . ?
C20S C21S 1.470(14) . ?
C21S H21C 0.9600 . ?
C21S H21D 0.9600 . ?
C21S H21E 0.9600 . ?

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
O1A K1A O2A 65.55(10) . . ?
O1A K1A N3A 137.10(16) . . ?
O1A K1A N4A 84.71(15) . . ?
O1A K1A C1A 18.89(10) . . ?
O1A K1A C2A 44.01(10) . . ?
O2A K1A N3A 153.96(15) . . ?
O2A K1A N4A 142.24(15) . . ?
O2A K1A C1A 47.08(9) . . ?
O2A K1A C2A 21.99(9) . . ?
N3A K1A N4A 63.15(18) . . ?
N3A K1A C1A 152.81(16) . . ?
N3A K1A C2A 165.18(18) . . ?
N4A K1A C1A 103.11(15) . . ?
N4A K1A C2A 126.15(15) . . ?
C1A K1A C2A 25.26(9) . . ?
O2A Al1A C1A 88.78(16) . 2_577 ?
O2A Al1A N1A 113.66(18) . . ?
O2A Al1A N2A 109.79(16) . . ?
N1A Al1A C1A 120.73(18) . 2_577 ?
N2A Al1A C1A 114.96(19) . 2_577 ?
N2A Al1A N1A 107.59(18) . . ?
C1A O1A K1A 118.7(3) . . ?
Al1A O2A K1A 136.09(15) . . ?
C2A O2A K1A 110.8(2) . . ?
C2A O2A Al1A 110.9(3) . . ?
C31A N3A K1A 99.7(5) . . ?
C31A N3A C33A 110.7(7) . . ?
C32A N3A K1A 114.8(5) . . ?
C32A N3A C31A 110.1(7) . . ?
C32A N3A C33A 108.7(7) . . ?
C33A N3A K1A 112.6(4) . . ?
C34A N4A K1A 113.3(4) . . ?
C35A N4A K1A 115.5(6) . . ?
C35A N4A C34A 113.1(9) . . ?
C35A N4A C36A 110.1(9) . . ?
C36A N4A K1A 94.9(5) . . ?
C36A N4A C34A 108.1(7) . . ?
Al1A C1A K1A 173.23(19) 2_577 . ?
O1A C1A K1A 42.4(2) . . ?
O1A C1A Al1A 136.7(3) . 2_577 ?
O1A C1A C2A 119.6(4) . . ?
C2A C1A K1A 77.8(2) . . ?
C2A C1A Al1A 103.7(3) . 2_577 ?
O2A C2A K1A 47.18(19) . . ?
O2A C2A C1A 123.5(4) . . ?
O2A C2A C2A 122.0(5) . 2_577 ?
C1A C2A K1A 77.0(2) . . ?
C2A C2A K1A 165.1(4) 2_577 . ?
C2A C2A C1A 114.4(5) 2_577 . ?
C4A C3A N1A 120.8(4) . . ?
C8A C3A C4A 118.1(5) . . ?
C8A C3A N1A 121.1(5) . . ?
C3A C4A C9A 123.1(5) . . ?
C5A C4A C3A 119.5(5) . . ?
C5A C4A C9A 117.4(5) . . ?
C4A C5A H5A 119.1 . . ?
C6A C5A C4A 121.8(6) . . ?
C6A C5A H5A 119.1 . . ?
C5A C6A H6A 120.6 . . ?
C7A C6A C5A 118.7(5) . . ?
C7A C6A H6A 120.6 . . ?
C6A C7A H7A 119.1 . . ?
C6A C7A C8A 121.8(6) . . ?
C8A C7A H7A 119.1 . . ?
C3A C8A C12A 122.5(5) . . ?
C7A C8A C3A 120.0(5) . . ?
C7A C8A C12A 117.5(5) . . ?
C4A C9A H9A 107.8 . . ?
C4A C9A C10A 110.9(5) . . ?
C4A C9A C11A 112.5(5) . . ?
C10A C9A H9A 107.8 . . ?
C10A C9A C11A 109.7(5) . . ?
C11A C9A H9A 107.8 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9A C11A H11A 109.5 . . ?
C9A C11A H11B 109.5 . . ?
C9A C11A H11D 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11D 109.5 . . ?
H11B C11A H11D 109.5 . . ?
C8A C12A H12D 108.8 . . ?
C8A C12A C13A 111.4(6) . . ?
C8A C12A C14A 109.8(5) . . ?
C13A C12A H12D 108.8 . . ?
C13A C12A C14A 109.3(6) . . ?
C14A C12A H12D 108.8 . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C12A C14A H14A 109.5 . . ?
C12A C14A H14B 109.5 . . ?
C12A C14A H14D 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14D 109.5 . . ?
H14B C14A H14D 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
Si1A C15A H15D 109.5 . . ?
Si1A C15A H15E 109.5 . . ?
Si1A C15A H15F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
Si2A C18A H18D 109.5 . . ?
Si2A C18A H18E 109.5 . . ?
Si2A C18A H18F 109.5 . . ?
C20A C19A C24A 120.5(6) . . ?
C20A C19A N2A 121.2(5) . . ?
C24A C19A N2A 118.3(5) . . ?
C19A C20A C25A 122.3(5) . . ?
C21A C20A C19A 118.4(7) . . ?
C21A C20A C25A 119.3(6) . . ?
C20A C21A H21A 119.3 . . ?
C22A C21A C20A 121.4(8) . . ?
C22A C21A H21A 119.3 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A C21A 120.0(7) . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A H23A 118.9 . . ?
C22A C23A C24A 122.2(8) . . ?
C24A C23A H23A 118.9 . . ?
C19A C24A C28A 120.7(7) . . ?
C23A C24A C19A 117.3(8) . . ?
C23A C24A C28A 121.9(7) . . ?
C20A C25A H25A 107.5 . . ?
C20A C25A C26A 112.8(6) . . ?
C20A C25A C27A 110.9(5) . . ?
C26A C25A H25A 107.5 . . ?
C26A C25A C27A 110.3(5) . . ?
C27A C25A H25A 107.5 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
C25A C27A H27D 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27D 109.5 . . ?
H27B C27A H27D 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C28A C29A H29D 109.5 . . ?
C28A C29A H29E 109.5 . . ?
C28A C29A H29F 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30D 109.5 . . ?
H30B C30A H30D 109.5 . . ?
C28A C30A H30A 109.5 . . ?
C28A C30A H30B 109.5 . . ?
C28A C30A H30D 109.5 . . ?
N3A C31A H31D 109.5 . . ?
N3A C31A H31E 109.5 . . ?
N3A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
N3A C32A H32D 109.5 . . ?
N3A C32A H32E 109.5 . . ?
N3A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
N3A C33A H33A 108.8 . . ?
N3A C33A H33B 108.8 . . ?
N3A C33A C34A 113.7(7) . . ?
H33A C33A H33B 107.7 . . ?
C34A C33A H33A 108.8 . . ?
C34A C33A H33B 108.8 . . ?
N4A C34A C33A 114.9(7) . . ?
N4A C34A H34A 108.5 . . ?
N4A C34A H34B 108.5 . . ?
C33A C34A H34A 108.5 . . ?
C33A C34A H34B 108.5 . . ?
H34A C34A H34B 107.5 . . ?
N4A C35A H35A 109.5 . . ?
N4A C35A H35B 109.5 . . ?
N4A C35A H35D 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35D 109.5 . . ?
H35B C35A H35D 109.5 . . ?
N4A C36A H36A 109.5 . . ?
N4A C36A H36B 109.5 . . ?
N4A C36A H36D 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36D 109.5 . . ?
H36B C36A H36D 109.5 . . ?
O3A Si1A C15A 103.8(3) . . ?
O3A Si1A N1A 108.39(19) . . ?
O3A Si1A C16A 107.6(3) . . ?
N1A Si1A C15A 116.9(3) . . ?
N1A Si1A C16A 111.7(3) . . ?
C16A Si1A C15A 107.8(5) . . ?
C18A Si2A C17A 111.2(3) . . ?
O3A Si2A C18A 103.0(3) . . ?
O3A Si2A N2A 106.9(2) . . ?
O3A Si2A C17A 108.7(3) . . ?
N2A Si2A C18A 114.5(2) . . ?
N2A Si2A C17A 111.8(3) . . ?
Si2A O3A Si1A 135.2(2) . . ?
C3A N1A Al1A 120.4(3) . . ?
C3A N1A Si1A 118.1(3) . . ?
Si1A N1A Al1A 121.5(2) . . ?
C19A N2A Al1A 115.5(3) . . ?
C19A N2A Si2A 124.4(3) . . ?
Si2A N2A Al1A 119.7(2) . . ?
Si1A C16A H16D 109.5 . . ?
Si1A C16A H16E 109.5 . . ?
Si1A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
Si2A C17A H17D 109.5 . . ?
Si2A C17A H17E 109.5 . . ?
Si2A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C24A C28A C30A 112.4(8) . . ?
C24A C28A H28D 107.8 . . ?
C29A C28A C24A 112.0(8) . . ?
C29A C28A C30A 108.9(6) . . ?
C29A C28A H28D 107.8 . . ?
C30A C28A H28D 107.8 . . ?
O1B K1B O2B 65.64(10) . . ?
O1B K1B N3B 140.07(17) . . ?
O1B K1B N4B 82.14(16) . . ?
O1B K1B C1B 19.02(10) . . ?
O1B K1B C2B 44.21(10) . . ?
O2B K1B N3B 153.41(17) . . ?
O2B K1B N4B 140.00(17) . . ?
O2B K1B C1B 47.09(9) . . ?
O2B K1B C2B 21.87(9) . . ?
N3B K1B C1B 157.09(18) . . ?
N3B K1B C2B 169.6(2) . . ?
N4B K1B N3B 64.7(2) . . ?
N4B K1B C1B 100.70(16) . . ?
N4B K1B C2B 123.75(16) . . ?
C1B K1B C2B 25.36(9) . . ?
O011 Si1B N1B 108.2(2) . . ?
O011 Si1B C15B 108.2(3) . . ?
O011 Si1B C16B 103.1(4) . . ?
N1B Si1B C15B 112.8(3) . . ?
N1B Si1B C16B 116.6(4) . . ?
C15B Si1B C16B 107.3(5) . . ?
O011 Si2B N2B 106.6(2) . . ?
O011 Si2B C17B 108.4(3) . . ?
O011 Si2B C18B 103.2(4) . . ?
N2B Si2B C17B 113.1(3) . . ?
N2B Si2B C18B 114.0(2) . . ?
C18B Si2B C17B 110.9(4) . . ?
O2B Al1B N1B 113.01(18) . . ?
O2B Al1B N2B 109.84(16) . . ?
O2B Al1B C1B 88.36(16) . 2_465 ?
N1B Al1B C1B 120.89(18) . 2_465 ?
N2B Al1B N1B 107.92(19) . . ?
N2B Al1B C1B 115.28(19) . 2_465 ?
C1B O1B K1B 117.8(3) . . ?
Al1B O2B K1B 136.14(16) . . ?
C2B O2B K1B 111.1(2) . . ?
C2B O2B Al1B 111.1(3) . . ?
Si2B O011 Si1B 137.4(3) . . ?
Si1B N1B Al1B 122.8(3) . . ?
C3B N1B Si1B 115.6(3) . . ?
C3B N1B Al1B 121.5(3) . . ?
Si2B N2B Al1B 119.2(3) . . ?
C19B N2B Si2B 123.5(3) . . ?
C19B N2B Al1B 117.2(3) . . ?
C31B N3B K1B 100.6(6) . . ?
C31B N3B C32B 110.1(9) . . ?
C31B N3B C33B 109.7(11) . . ?
C32B N3B K1B 115.4(7) . . ?
C32B N3B C33B 110.3(10) . . ?
C33B N3B K1B 110.3(5) . . ?
C34B N4B K1B 112.7(5) . . ?
C34B N4B C35B 112.3(9) . . ?
C34B N4B C36B 113.9(10) . . ?
C35B N4B K1B 98.1(5) . . ?
C35B N4B C36B 106.6(7) . . ?
C36B N4B K1B 112.0(6) . . ?
Al1B C1B K1B 173.30(19) 2_465 . ?
O1B C1B K1B 43.1(2) . . ?
O1B C1B Al1B 135.9(3) . 2_465 ?
O1B C1B C2B 120.1(4) . . ?
C2B C1B K1B 77.7(2) . . ?
C2B C1B Al1B 103.9(3) . 2_465 ?
O2B C2B K1B 47.06(19) . . ?
O2B C2B C1B 123.5(4) . . ?
O2B C2B C2B 122.6(5) . 2_465 ?
C1B C2B K1B 77.0(2) . . ?
C2B C2B K1B 166.3(4) 2_465 . ?
C2B C2B C1B 113.9(5) 2_465 . ?
C4B C3B N1B 121.4(5) . . ?
C4B C3B C8B 118.1(5) . . ?
C8B C3B N1B 120.5(5) . . ?
C3B C4B C9B 123.0(5) . . ?
C5B C4B C3B 119.5(5) . . ?
C5B C4B C9B 117.5(5) . . ?
C4B C5B H5B 118.5 . . ?
C6B C5B C4B 122.9(6) . . ?
C6B C5B H5B 118.5 . . ?
C5B C6B H6B 121.2 . . ?
C5B C6B C7B 117.7(6) . . ?
C7B C6B H6B 121.2 . . ?
C6B C7B H7B 118.5 . . ?
C6B C7B C8B 123.1(6) . . ?
C8B C7B H7B 118.5 . . ?
C3B C8B C12B 123.4(5) . . ?
C7B C8B C3B 118.7(5) . . ?
C7B C8B C12B 117.9(6) . . ?
C4B C9B H9B 108.2 . . ?
C4B C9B C10B 112.3(5) . . ?
C4B C9B C11B 111.5(6) . . ?
C10B C9B H9B 108.2 . . ?
C10B C9B C11B 108.3(6) . . ?
C11B C9B H9B 108.2 . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C9B C11B H11E 109.5 . . ?
C9B C11B H11F 109.5 . . ?
C9B C11B H11G 109.5 . . ?
H11E C11B H11F 109.5 . . ?
H11E C11B H11G 109.5 . . ?
H11F C11B H11G 109.5 . . ?
C8B C12B H12E 108.6 . . ?
C8B C12B C13B 111.2(6) . . ?
C8B C12B C14B 111.0(6) . . ?
C13B C12B H12E 108.6 . . ?
C13B C12B C14B 108.8(7) . . ?
C14B C12B H12E 108.6 . . ?
C12B C13B H13G 109.5 . . ?
C12B C13B H13H 109.5 . . ?
C12B C13B H13I 109.5 . . ?
H13G C13B H13H 109.5 . . ?
H13G C13B H13I 109.5 . . ?
H13H C13B H13I 109.5 . . ?
C12B C14B H14E 109.5 . . ?
C12B C14B H14F 109.5 . . ?
C12B C14B H14G 109.5 . . ?
H14E C14B H14F 109.5 . . ?
H14E C14B H14G 109.5 . . ?
H14F C14B H14G 109.5 . . ?
Si1B C15B H15G 109.5 . . ?
Si1B C15B H15H 109.5 . . ?
Si1B C15B H15I 109.5 . . ?
H15G C15B H15H 109.5 . . ?
H15G C15B H15I 109.5 . . ?
H15H C15B H15I 109.5 . . ?
Si1B C16B H16G 109.5 . . ?
Si1B C16B H16H 109.5 . . ?
Si1B C16B H16I 109.5 . . ?
H16G C16B H16H 109.5 . . ?
H16G C16B H16I 109.5 . . ?
H16H C16B H16I 109.5 . . ?
Si2B C17B H17G 109.5 . . ?
Si2B C17B H17H 109.5 . . ?
Si2B C17B H17I 109.5 . . ?
H17G C17B H17H 109.5 . . ?
H17G C17B H17I 109.5 . . ?
H17H C17B H17I 109.5 . . ?
Si2B C18B H18G 109.5 . . ?
Si2B C18B H18H 109.5 . . ?
Si2B C18B H18I 109.5 . . ?
H18G C18B H18H 109.5 . . ?
H18G C18B H18I 109.5 . . ?
H18H C18B H18I 109.5 . . ?
N2B C19B C20B 118.0(5) . . ?
C24B C19B N2B 121.2(5) . . ?
C24B C19B C20B 120.7(6) . . ?
C19B C20B C25B 123.4(6) . . ?
C21B C20B C19B 118.3(7) . . ?
C21B C20B C25B 118.3(6) . . ?
C20B C21B H21B 119.3 . . ?
C22B C21B C20B 121.4(7) . . ?
C22B C21B H21B 119.3 . . ?
C21B C22B H22B 119.9 . . ?
C21B C22B C23B 120.3(7) . . ?
C23B C22B H22B 119.9 . . ?
C22B C23B H23B 119.5 . . ?
C22B C23B C24B 121.0(7) . . ?
C24B C23B H23B 119.5 . . ?
C19B C24B C28B 121.5(5) . . ?
C23B C24B C19B 118.1(7) . . ?
C23B C24B C28B 120.4(6) . . ?
C20B C25B H25B 106.6 . . ?
C20B C25B C26B 113.1(6) . . ?
C20B C25B C27B 113.3(6) . . ?
C26B C25B H25B 106.6 . . ?
C27B C25B H25B 106.6 . . ?
C27B C25B C26B 110.0(5) . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25B C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
C25B C27B H27G 109.5 . . ?
H27E C27B H27F 109.5 . . ?
H27E C27B H27G 109.5 . . ?
H27F C27B H27G 109.5 . . ?
C24B C28B H28E 107.2 . . ?
C29B C28B C24B 111.0(5) . . ?
C29B C28B H28E 107.2 . . ?
C30B C28B C24B 113.3(6) . . ?
C30B C28B H28E 107.2 . . ?
C30B C28B C29B 110.7(5) . . ?
C28B C29B H29G 109.5 . . ?
C28B C29B H29H 109.5 . . ?
C28B C29B H29I 109.5 . . ?
H29G C29B H29H 109.5 . . ?
H29G C29B H29I 109.5 . . ?
H29H C29B H29I 109.5 . . ?
C28B C30B H30E 109.5 . . ?
C28B C30B H30F 109.5 . . ?
C28B C30B H30G 109.5 . . ?
H30E C30B H30F 109.5 . . ?
H30E C30B H30G 109.5 . . ?
H30F C30B H30G 109.5 . . ?
N3B C31B H31G 109.5 . . ?
N3B C31B H31H 109.5 . . ?
N3B C31B H31I 109.5 . . ?
H31G C31B H31H 109.5 . . ?
H31G C31B H31I 109.5 . . ?
H31H C31B H31I 109.5 . . ?
N3B C32B H32G 109.5 . . ?
N3B C32B H32H 109.5 . . ?
N3B C32B H32I 109.5 . . ?
H32G C32B H32H 109.5 . . ?
H32G C32B H32I 109.5 . . ?
H32H C32B H32I 109.5 . . ?
N3B C33B H33C 108.3 . . ?
N3B C33B H33D 108.3 . . ?
N3B C33B C34B 116.1(9) . . ?
H33C C33B H33D 107.4 . . ?
C34B C33B H33C 108.3 . . ?
C34B C33B H33D 108.3 . . ?
N4B C34B C33B 113.5(10) . . ?
N4B C34B H34C 108.9 . . ?
N4B C34B H34D 108.9 . . ?
C33B C34B H34C 108.9 . . ?
C33B C34B H34D 108.9 . . ?
H34C C34B H34D 107.7 . . ?
N4B C35B H35E 109.5 . . ?
N4B C35B H35F 109.5 . . ?
N4B C35B H35G 109.5 . . ?
H35E C35B H35F 109.5 . . ?
H35E C35B H35G 109.5 . . ?
H35F C35B H35G 109.5 . . ?
N4B C36B H36E 109.5 . . ?
N4B C36B H36F 109.5 . . ?
N4B C36B H36G 109.5 . . ?
H36E C36B H36F 109.5 . . ?
H36E C36B H36G 109.5 . . ?
H36F C36B H36G 109.5 . . ?
O1C K1C O2C 64.62(10) . . ?
O1C K1C N7C 87.31(17) . . ?
O1C K1C N8C 135.4(2) . . ?
O1C K1C C1C 18.29(10) . . ?
O1C K1C C2C 43.16(10) . . ?
O2C K1C N7C 150.81(17) . . ?
O2C K1C N8C 144.2(2) . . ?
O2C K1C C1C 46.33(10) . . ?
O2C K1C C2C 21.47(10) . . ?
N7C K1C N8C 62.7(2) . . ?
N7C K1C C1C 105.38(17) . . ?
N7C K1C C2C 129.83(17) . . ?
N8C K1C C1C 148.5(3) . . ?
N8C K1C C2C 155.0(3) . . ?
C1C K1C C2C 24.87(10) . . ?
O3C K2C N5C 141.73(16) . . ?
O3C K2C N6C 154.76(16) . . ?
O3C K2C C3C 21.67(10) . . ?
O3C K2C C4C 46.65(10) . . ?
O4C K2C O3C 65.30(10) . . ?
O4C K2C N5C 139.03(18) . . ?
O4C K2C N6C 95.15(17) . . ?
O4C K2C C3C 43.62(10) . . ?
O4C K2C C4C 18.65(10) . . ?
N5C K2C C3C 154.54(16) . . ?
N5C K2C C4C 151.52(18) . . ?
N6C K2C N5C 63.50(19) . . ?
N6C K2C C3C 136.35(16) . . ?
N6C K2C C4C 113.04(17) . . ?
C4C K2C C3C 24.98(10) . . ?
O3C Al1C C1C 89.11(16) . . ?
O3C Al1C N1C 114.56(19) . . ?
O3C Al1C N2C 106.80(17) . . ?
N1C Al1C C1C 116.93(18) . . ?
N1C Al1C N2C 108.47(19) . . ?
N2C Al1C C1C 119.34(18) . . ?
O2C Al2C C4C 89.04(16) . . ?
O2C Al2C N3C 107.64(17) . . ?
O2C Al2C N4C 114.32(18) . . ?
N3C Al2C C4C 123.64(17) . . ?
N3C Al2C N4C 107.90(18) . . ?
N4C Al2C C4C 113.05(18) . . ?
C1C O1C K1C 120.4(3) . . ?
Al2C O2C K1C 136.74(15) . . ?
C2C O2C K1C 111.3(2) . . ?
C2C O2C Al2C 111.1(3) . . ?
Al1C O3C K2C 136.54(15) . . ?
C3C O3C K2C 111.5(3) . . ?
C3C O3C Al1C 111.0(3) . . ?
C4C O4C K2C 119.4(3) . . ?
C61C N5C K2C 114.0(6) . . ?
C61C N5C C62C 112.3(11) . . ?
C62C N5C K2C 103.7(6) . . ?
C63C N5C K2C 106.7(5) . . ?
C63C N5C C61C 110.6(9) . . ?
C63C N5C C62C 109.1(10) . . ?
C64C N6C K2C 113.5(5) . . ?
C64C N6C C65C 107.8(9) . . ?
C64C N6C C66C 105.0(10) . . ?
C65C N6C K2C 102.8(7) . . ?
C65C N6C C66C 127.7(14) . . ?
C66C N6C K2C 100.0(8) . . ?
C67C N7C K1C 96.6(6) . . ?
C67C N7C C69C 107.4(7) . . ?
C68C N7C K1C 111.9(8) . . ?
C68C N7C C67C 117.3(14) . . ?
C68C N7C C69C 110.1(10) . . ?
C69C N7C K1C 113.0(5) . . ?
C70C N8C K1C 110.8(5) . . ?
C70C N8C C71C 102.5(11) . . ?
C71C N8C K1C 93.5(8) . . ?
C72C N8C K1C 116.9(7) . . ?
C72C N8C C70C 117.2(13) . . ?
C72C N8C C71C 112.4(15) . . ?
Al1C C1C K1C 177.6(2) . . ?
O1C C1C K1C 41.4(2) . . ?
O1C C1C Al1C 136.6(3) . . ?
O1C C1C C2C 119.2(4) . . ?
C2C C1C K1C 77.8(2) . . ?
C2C C1C Al1C 104.2(3) . . ?
O2C C2C K1C 47.22(19) . . ?
O2C C2C C1C 124.5(4) . . ?
O2C C2C C3C 121.8(4) . . ?
C1C C2C K1C 77.3(2) . . ?
C3C C2C K1C 168.4(3) . . ?
C3C C2C C1C 113.7(4) . . ?
O3C C3C K2C 46.9(2) . . ?
O3C C3C C2C 121.9(4) . . ?
O3C C3C C4C 124.3(4) . . ?
C2C C3C K2C 168.0(3) . . ?
C2C C3C C4C 113.7(4) . . ?
C4C C3C K2C 77.4(2) . . ?
Al2C C4C K2C 178.0(2) . . ?
O4C C4C K2C 42.0(2) . . ?
O4C C4C Al2C 136.5(3) . . ?
O4C C4C C3C 119.6(4) . . ?
C3C C4C K2C 77.6(2) . . ?
C3C C4C Al2C 103.9(3) . . ?
C6C C5C C10C 116.7(5) . . ?
C6C C5C N1C 121.6(5) . . ?
N1C C5C C10C 121.7(5) . . ?
C5C C6C C11C 122.5(5) . . ?
C7C C6C C5C 119.4(5) . . ?
C7C C6C C11C 118.1(6) . . ?
C6C C7C H7C 118.6 . . ?
C8C C7C C6C 122.8(6) . . ?
C8C C7C H7C 118.6 . . ?
C7C C8C H8C 120.6 . . ?
C9C C8C C7C 118.8(6) . . ?
C9C C8C H8C 120.6 . . ?
C8C C9C H9C 118.8 . . ?
C8C C9C C10C 122.3(6) . . ?
C10C C9C H9C 118.8 . . ?
C5C C10C C14C 122.9(5) . . ?
C9C C10C C5C 120.0(6) . . ?
C9C C10C C14C 117.1(6) . . ?
C6C C11C H11C 108.9 . . ?
C6C C11C C12C 110.9(6) . . ?
C6C C11C C13C 110.9(6) . . ?
C12C C11C H11C 108.9 . . ?
C12C C11C C13C 108.4(7) . . ?
C13C C11C H11C 108.9 . . ?
C11C C12C H12A 109.5 . . ?
C11C C12C H12B 109.5 . . ?
C11C C12C H12C 109.5 . . ?
H12A C12C H12B 109.5 . . ?
H12A C12C H12C 109.5 . . ?
H12B C12C H12C 109.5 . . ?
C11C C13C H13A 109.5 . . ?
C11C C13C H13B 109.5 . . ?
C11C C13C H13C 109.5 . . ?
H13A C13C H13B 109.5 . . ?
H13A C13C H13C 109.5 . . ?
H13B C13C H13C 109.5 . . ?
C10C C14C H14C 108.5 . . ?
C10C C14C C15C 109.3(6) . . ?
C10C C14C C16C 112.4(6) . . ?
C15C C14C H14C 108.5 . . ?
C16C C14C H14C 108.5 . . ?
C16C C14C C15C 109.7(6) . . ?
C14C C15C H15A 109.5 . . ?
C14C C15C H15B 109.5 . . ?
C14C C15C H15C 109.5 . . ?
H15A C15C H15B 109.5 . . ?
H15A C15C H15C 109.5 . . ?
H15B C15C H15C 109.5 . . ?
C14C C16C H16A 109.5 . . ?
C14C C16C H16B 109.5 . . ?
C14C C16C H16C 109.5 . . ?
H16A C16C H16B 109.5 . . ?
H16A C16C H16C 109.5 . . ?
H16B C16C H16C 109.5 . . ?
H18A C18C H18B 109.5 . . ?
H18A C18C H18C 109.5 . . ?
H18B C18C H18C 109.5 . . ?
Si28 C18C H18A 109.5 . . ?
Si28 C18C H18B 109.5 . . ?
Si28 C18C H18C 109.5 . . ?
C22C C21C N2C 119.0(6) . . ?
C26C C21C C22C 119.5(6) . . ?
C26C C21C N2C 121.5(5) . . ?
C21C C22C C23C 118.3(8) . . ?
C21C C22C C27C 120.8(7) . . ?
C23C C22C C27C 120.9(8) . . ?
C22C C23C H23C 119.0 . . ?
C24C C23C C22C 122.0(7) . . ?
C24C C23C H23C 119.0 . . ?
C23C C24C H24C 120.4 . . ?
C25C C24C C23C 119.2(7) . . ?
C25C C24C H24C 120.4 . . ?
C24C C25C H25C 119.3 . . ?
C24C C25C C26C 121.5(8) . . ?
C26C C25C H25C 119.3 . . ?
C21C C26C C25C 119.5(6) . . ?
C21C C26C C30C 123.0(5) . . ?
C25C C26C C30C 117.4(6) . . ?
C22C C27C H27C 108.1 . . ?
C22C C27C C28C 108.8(11) . . ?
C22C C27C C29C 113.8(7) . . ?
C28C C27C H27C 108.1 . . ?
C29C C27C H27C 108.1 . . ?
C29C C27C C28C 109.7(7) . . ?
C27C C28C H28A 109.5 . . ?
C27C C28C H28B 109.5 . . ?
C27C C28C H28C 109.5 . . ?
H28A C28C H28B 109.5 . . ?
H28A C28C H28C 109.5 . . ?
H28B C28C H28C 109.5 . . ?
C27C C29C H29A 109.5 . . ?
C27C C29C H29B 109.5 . . ?
C27C C29C H29C 109.5 . . ?
H29A C29C H29B 109.5 . . ?
H29A C29C H29C 109.5 . . ?
H29B C29C H29C 109.5 . . ?
C26C C30C H30C 107.7 . . ?
C26C C30C C31C 112.4(5) . . ?
C26C C30C C32C 110.3(5) . . ?
C31C C30C H30C 107.7 . . ?
C31C C30C C32C 110.9(5) . . ?
C32C C30C H30C 107.7 . . ?
C30C C31C H31A 109.5 . . ?
C30C C31C H31B 109.5 . . ?
C30C C31C H31C 109.5 . . ?
H31A C31C H31B 109.5 . . ?
H31A C31C H31C 109.5 . . ?
H31B C31C H31C 109.5 . . ?
C30C C32C H32A 109.5 . . ?
C30C C32C H32B 109.5 . . ?
C30C C32C H32C 109.5 . . ?
H32A C32C H32B 109.5 . . ?
H32A C32C H32C 109.5 . . ?
H32B C32C H32C 109.5 . . ?
C34C C33C C38C 118.9(5) . . ?
C34C C33C N3C 119.7(5) . . ?
C38C C33C N3C 121.4(4) . . ?
C33C C34C C39C 121.2(5) . . ?
C35C C34C C33C 118.9(6) . . ?
C35C C34C C39C 119.9(5) . . ?
C34C C35C H35C 119.1 . . ?
C36C C35C C34C 121.7(6) . . ?
C36C C35C H35C 119.1 . . ?
C35C C36C H36C 120.1 . . ?
C37C C36C C35C 119.8(5) . . ?
C37C C36C H36C 120.1 . . ?
C36C C37C H37C 119.7 . . ?
C36C C37C C38C 120.7(6) . . ?
C38C C37C H37C 119.7 . . ?
C33C C38C C42C 122.5(4) . . ?
C37C C38C C33C 120.0(5) . . ?
C37C C38C C42C 117.5(5) . . ?
C34C C39C H39C 107.7 . . ?
C34C C39C C40C 112.3(6) . . ?
C34C C39C C41C 111.0(8) . . ?
C40C C39C H39C 107.7 . . ?
C41C C39C H39C 107.7 . . ?
C41C C39C C40C 110.1(6) . . ?
C39C C40C H40A 109.5 . . ?
C39C C40C H40B 109.5 . . ?
C39C C40C H40C 109.5 . . ?
H40A C40C H40B 109.5 . . ?
H40A C40C H40C 109.5 . . ?
H40B C40C H40C 109.5 . . ?
C39C C41C H41A 109.5 . . ?
C39C C41C H41B 109.5 . . ?
C39C C41C H41C 109.5 . . ?
H41A C41C H41B 109.5 . . ?
H41A C41C H41C 109.5 . . ?
H41B C41C H41C 109.5 . . ?
C38C C42C H42C 107.9 . . ?
C43C C42C C38C 110.5(5) . . ?
C43C C42C H42C 107.9 . . ?
C44C C42C C38C 111.9(5) . . ?
C44C C42C H42C 107.9 . . ?
C44C C42C C43C 110.7(5) . . ?
C42C C43C H43A 109.5 . . ?
C42C C43C H43B 109.5 . . ?
C42C C43C H43C 109.5 . . ?
H43A C43C H43B 109.5 . . ?
H43A C43C H43C 109.5 . . ?
H43B C43C H43C 109.5 . . ?
C42C C44C H44A 109.5 . . ?
C42C C44C H44B 109.5 . . ?
C42C C44C H44C 109.5 . . ?
H44A C44C H44B 109.5 . . ?
H44A C44C H44C 109.5 . . ?
H44B C44C H44C 109.5 . . ?
C46C C45C C50C 117.7(5) . . ?
C46C C45C N4C 120.2(4) . . ?
C50C C45C N4C 122.2(5) . . ?
C45C C46C C47C 119.5(5) . . ?
C45C C46C C51C 123.6(4) . . ?
C47C C46C C51C 116.9(5) . . ?
C46C C47C H47C 119.0 . . ?
C48C C47C C46C 121.9(6) . . ?
C48C C47C H47C 119.0 . . ?
C47C C48C H48C 120.3 . . ?
C49C C48C C47C 119.5(5) . . ?
C49C C48C H48C 120.3 . . ?
C48C C49C H49C 118.7 . . ?
C48C C49C C50C 122.6(6) . . ?
C50C C49C H49C 118.7 . . ?
C45C C50C C54C 123.5(5) . . ?
C49C C50C C45C 118.8(6) . . ?
C49C C50C C54C 117.6(5) . . ?
C46C C51C H51C 108.0 . . ?
C46C C51C C53C 111.1(5) . . ?
C52C C51C C46C 112.5(5) . . ?
C52C C51C H51C 108.0 . . ?
C52C C51C C53C 109.1(5) . . ?
C53C C51C H51C 108.0 . . ?
C51C C52C H52A 109.5 . . ?
C51C C52C H52B 109.5 . . ?
C51C C52C H52C 109.5 . . ?
H52A C52C H52B 109.5 . . ?
H52A C52C H52C 109.5 . . ?
H52B C52C H52C 109.5 . . ?
C51C C53C H53A 109.5 . . ?
C51C C53C H53B 109.5 . . ?
C51C C53C H53C 109.5 . . ?
H53A C53C H53B 109.5 . . ?
H53A C53C H53C 109.5 . . ?
H53B C53C H53C 109.5 . . ?
C50C C54C H54C 108.2 . . ?
C50C C54C C55C 113.4(6) . . ?
C50C C54C C56C 109.8(6) . . ?
C55C C54C H54C 108.2 . . ?
C55C C54C C56C 108.8(6) . . ?
C56C C54C H54C 108.2 . . ?
C54C C55C H55A 109.5 . . ?
C54C C55C H55B 109.5 . . ?
C54C C55C H55C 109.5 . . ?
H55A C55C H55B 109.5 . . ?
H55A C55C H55C 109.5 . . ?
H55B C55C H55C 109.5 . . ?
C54C C56C H56A 109.5 . . ?
C54C C56C H56B 109.5 . . ?
C54C C56C H56C 109.5 . . ?
H56A C56C H56B 109.5 . . ?
H56A C56C H56C 109.5 . . ?
H56B C56C H56C 109.5 . . ?
H58A C58C H58B 109.5 . . ?
H58A C58C H58C 109.5 . . ?
H58B C58C H58C 109.5 . . ?
Si4C C58C H58A 109.5 . . ?
Si4C C58C H58B 109.5 . . ?
Si4C C58C H58C 109.5 . . ?
N5C C61C H61A 109.5 . . ?
N5C C61C H61B 109.5 . . ?
N5C C61C H61C 109.5 . . ?
H61A C61C H61B 109.5 . . ?
H61A C61C H61C 109.5 . . ?
H61B C61C H61C 109.5 . . ?
N5C C62C H62A 109.5 . . ?
N5C C62C H62B 109.5 . . ?
N5C C62C H62C 109.5 . . ?
H62A C62C H62B 109.5 . . ?
H62A C62C H62C 109.5 . . ?
H62B C62C H62C 109.5 . . ?
N5C C63C H63A 107.8 . . ?
N5C C63C H63B 107.8 . . ?
N5C C63C C64C 118.2(9) . . ?
H63A C63C H63B 107.1 . . ?
C64C C63C H63A 107.8 . . ?
C64C C63C H63B 107.8 . . ?
N6C C64C H64A 108.4 . . ?
N6C C64C H64B 108.4 . . ?
C63C C64C N6C 115.6(7) . . ?
C63C C64C H64A 108.4 . . ?
C63C C64C H64B 108.4 . . ?
H64A C64C H64B 107.4 . . ?
N6C C65C H65A 109.5 . . ?
N6C C65C H65B 109.5 . . ?
N6C C65C H65C 109.5 . . ?
H65A C65C H65B 109.5 . . ?
H65A C65C H65C 109.5 . . ?
H65B C65C H65C 109.5 . . ?
N6C C66C H66A 109.5 . . ?
N6C C66C H66B 109.5 . . ?
N6C C66C H66C 109.5 . . ?
H66A C66C H66B 109.5 . . ?
H66A C66C H66C 109.5 . . ?
H66B C66C H66C 109.5 . . ?
N7C C67C H67A 109.5 . . ?
N7C C67C H67B 109.5 . . ?
N7C C67C H67C 109.5 . . ?
H67A C67C H67B 109.5 . . ?
H67A C67C H67C 109.5 . . ?
H67B C67C H67C 109.5 . . ?
N7C C68C H68A 109.5 . . ?
N7C C68C H68B 109.5 . . ?
N7C C68C H68C 109.5 . . ?
H68A C68C H68B 109.5 . . ?
H68A C68C H68C 109.5 . . ?
H68B C68C H68C 109.5 . . ?
N7C C69C H69A 108.3 . . ?
N7C C69C H69B 108.3 . . ?
H69A C69C H69B 107.4 . . ?
C70C C69C N7C 115.9(7) . . ?
C70C C69C H69A 108.3 . . ?
C70C C69C H69B 108.3 . . ?
N8C C70C H70A 107.7 . . ?
N8C C70C H70B 107.7 . . ?
C69C C70C N8C 118.6(9) . . ?
C69C C70C H70A 107.7 . . ?
C69C C70C H70B 107.7 . . ?
H70A C70C H70B 107.1 . . ?
N8C C71C H71A 109.5 . . ?
N8C C71C H71B 109.5 . . ?
N8C C71C H71C 109.5 . . ?
H71A C71C H71B 109.5 . . ?
H71A C71C H71C 109.5 . . ?
H71B C71C H71C 109.5 . . ?
N8C C72C H72A 109.5 . . ?
N8C C72C H72B 109.5 . . ?
N8C C72C H72C 109.5 . . ?
H72A C72C H72B 109.5 . . ?
H72A C72C H72C 109.5 . . ?
H72B C72C H72C 109.5 . . ?
O5C Si2C N2C 106.2(2) . . ?
O5C Si2C C19C 104.4(3) . . ?
O5C Si2C C20C 108.8(3) . . ?
N2C Si2C C19C 115.2(2) . . ?
N2C Si2C C20C 111.2(3) . . ?
C20C Si2C C19C 110.6(3) . . ?
O6C Si3C N3C 107.07(19) . . ?
O6C Si3C C59C 104.0(3) . . ?
O6C Si3C C60C 109.7(3) . . ?
N3C Si3C C59C 114.8(2) . . ?
N3C Si3C C60C 110.8(2) . . ?
C60C Si3C C59C 110.0(3) . . ?
O6C Si4C C58C 104.3(3) . . ?
O6C Si4C N4C 106.6(2) . . ?
O6C Si4C C57C 107.1(3) . . ?
N4C Si4C C58C 118.0(3) . . ?
N4C Si4C C57C 111.1(3) . . ?
C57C Si4C C58C 109.0(4) . . ?
O5C Si28 C18C 102.1(4) . . ?
O5C Si28 N1C 107.9(2) . . ?
O5C Si28 C17C 107.8(4) . . ?
N1C Si28 C18C 117.7(4) . . ?
N1C Si28 C17C 110.6(4) . . ?
C17C Si28 C18C 110.0(6) . . ?
Si2C O5C Si28 135.7(2) . . ?
Si3C O6C Si4C 135.0(2) . . ?
C5C N1C Al1C 118.1(3) . . ?
C5C N1C Si28 119.6(3) . . ?
Si28 N1C Al1C 122.0(2) . . ?
C21C N2C Al1C 118.1(3) . . ?
C21C N2C Si2C 123.8(3) . . ?
Si2C N2C Al1C 117.7(2) . . ?
C33C N3C Al2C 119.1(3) . . ?
C33C N3C Si3C 122.7(3) . . ?
Si3C N3C Al2C 117.4(2) . . ?
C45C N4C Al2C 116.0(3) . . ?
C45C N4C Si4C 121.9(3) . . ?
Si4C N4C Al2C 121.5(2) . . ?
Si28 C17C H17A 109.5 . . ?
Si28 C17C H17B 109.5 . . ?
Si28 C17C H17C 109.5 . . ?
H17A C17C H17B 109.5 . . ?
H17A C17C H17C 109.5 . . ?
H17B C17C H17C 109.5 . . ?
Si2C C19C H19A 109.5 . . ?
Si2C C19C H19B 109.5 . . ?
Si2C C19C H19C 109.5 . . ?
H19A C19C H19B 109.5 . . ?
H19A C19C H19C 109.5 . . ?
H19B C19C H19C 109.5 . . ?
Si2C C20C H20A 109.5 . . ?
Si2C C20C H20B 109.5 . . ?
Si2C C20C H20C 109.5 . . ?
H20A C20C H20B 109.5 . . ?
H20A C20C H20C 109.5 . . ?
H20B C20C H20C 109.5 . . ?
Si4C C57C H57A 109.5 . . ?
Si4C C57C H57B 109.5 . . ?
Si4C C57C H57C 109.5 . . ?
H57A C57C H57B 109.5 . . ?
H57A C57C H57C 109.5 . . ?
H57B C57C H57C 109.5 . . ?
Si3C C59C H59A 109.5 . . ?
Si3C C59C H59B 109.5 . . ?
Si3C C59C H59C 109.5 . . ?
H59A C59C H59B 109.5 . . ?
H59A C59C H59C 109.5 . . ?
H59B C59C H59C 109.5 . . ?
Si3C C60C H60A 109.5 . . ?
Si3C C60C H60B 109.5 . . ?
Si3C C60C H60C 109.5 . . ?
H60A C60C H60B 109.5 . . ?
H60A C60C H60C 109.5 . . ?
H60B C60C H60C 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
C1S C2S H2SA 108.8 . . ?
C1S C2S H2SB 108.8 . . ?
C1S C2S C3S 114.0(8) . . ?
H2SA C2S H2SB 107.7 . . ?
C3S C2S H2SA 108.8 . . ?
C3S C2S H2SB 108.8 . . ?
C2S C3S H3SA 108.2 . . ?
C2S C3S H3SB 108.2 . . ?
H3SA C3S H3SB 107.4 . . ?
C4S C3S C2S 116.2(7) . . ?
C4S C3S H3SA 108.2 . . ?
C4S C3S H3SB 108.2 . . ?
C3S C4S H4SA 108.5 . . ?
C3S C4S H4SB 108.5 . . ?
C3S C4S C5S 115.2(7) . . ?
H4SA C4S H4SB 107.5 . . ?
C5S C4S H4SA 108.5 . . ?
C5S C4S H4SB 108.5 . . ?
C4S C5S H5SA 108.6 . . ?
C4S C5S H5SB 108.6 . . ?
H5SA C5S H5SB 107.5 . . ?
C6S C5S C4S 114.8(9) . . ?
C6S C5S H5SA 108.6 . . ?
C6S C5S H5SB 108.6 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C04N C04N H04A 108.5 2_576 . ?
C04N C04N H04B 108.5 2_576 . ?
C04N C04N C04Z 115.1(10) 2_576 . ?
H04A C04N H04B 107.5 . . ?
C04Z C04N H04A 108.5 . . ?
C04Z C04N H04B 108.5 . . ?
C04N C04Z H04C 108.7 . . ?
C04N C04Z H04D 108.7 . . ?
H04C C04Z H04D 107.6 . . ?
C05L C04Z C04N 114.3(10) . . ?
C05L C04Z H04C 108.7 . . ?
C05L C04Z H04D 108.7 . . ?
C04Z C05L H05A 109.5 . . ?
C04Z C05L H05B 109.5 . . ?
C04Z C05L H05C 109.5 . . ?
H05A C05L H05B 109.5 . . ?
H05A C05L H05C 109.5 . . ?
H05B C05L H05C 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C8S C7S H7SA 109.5 . . ?
C8S C7S H7SB 109.5 . . ?
C8S C7S H7SC 109.5 . . ?
C7S C8S H8SA 107.5 . . ?
C7S C8S H8SB 107.5 . . ?
H8SA C8S H8SB 107.0 . . ?
C9S C8S C7S 119(2) . . ?
C9S C8S H8SA 107.5 . . ?
C9S C8S H8SB 107.5 . . ?
C8S C9S H9SA 106.0 . . ?
C8S C9S H9SB 106.0 . . ?
H9SA C9S H9SB 106.3 . . ?
C10S C9S C8S 125.2(17) . . ?
C10S C9S H9SA 106.0 . . ?
C10S C9S H9SB 106.0 . . ?
C9S C10S H10G 106.6 . . ?
C9S C10S H10H 106.6 . . ?
C9S C10S C11S 122.8(11) . . ?
H10G C10S H10H 106.6 . . ?
C11S C10S H10G 106.6 . . ?
C11S C10S H10H 106.6 . . ?
C10S C11S H11H 107.4 . . ?
C10S C11S H11I 107.4 . . ?
H11H C11S H11I 106.9 . . ?
C12S C11S C10S 119.8(11) . . ?
C12S C11S H11H 107.4 . . ?
C12S C11S H11I 107.4 . . ?
C11S C12S H12F 109.5 . . ?
C11S C12S H12G 109.5 . . ?
C11S C12S H12H 109.5 . . ?
H12F C12S H12G 109.5 . . ?
H12F C12S H12H 109.5 . . ?
H12G C12S H12H 109.5 . . ?
H13J C13S H13K 109.5 . . ?
H13J C13S H13L 109.5 . . ?
H13K C13S H13L 109.5 . . ?
C14S C13S H13J 109.5 . . ?
C14S C13S H13K 109.5 . . ?
C14S C13S H13L 109.5 . . ?
C13S C14S H14H 109.3 . . ?
C13S C14S H14I 109.3 . . ?
H14H C14S H14I 108.0 . . ?
C15S C14S C13S 111.5(15) . . ?
C15S C14S H14H 109.3 . . ?
C15S C14S H14I 109.3 . . ?
C14S C15S C15S 150.0(19) . 2_677 ?
C14S C15S H15J 99.2 . . ?
C14S C15S H15K 99.2 . . ?
C15S C15S H15J 99.2 2_677 . ?
C15S C15S H15K 99.2 2_677 . ?
H15J C15S H15K 104.0 . . ?
H16J C16S H16K 109.5 . . ?
H16J C16S H16L 109.5 . . ?
H16K C16S H16L 109.5 . . ?
C17S C16S H16J 109.5 . . ?
C17S C16S H16K 109.5 . . ?
C17S C16S H16L 109.5 . . ?
C16S C17S H17J 111.3 . . ?
C16S C17S H17K 111.3 . . ?
H17J C17S H17K 109.2 . . ?
C18S C17S C16S 102.3(15) . . ?
C18S C17S H17J 111.3 . . ?
C18S C17S H17K 111.3 . . ?
C17S C18S C18S 124(2) . 2_666 ?
C17S C18S H18J 106.3 . . ?
C17S C18S H18K 106.3 . . ?
C18S C18S H18J 106.3 2_666 . ?
C18S C18S H18K 106.3 2_666 . ?
H18J C18S H18K 106.4 . . ?
C19S C19S H19D 107.9 2_565 . ?
C19S C19S H19E 107.9 2_565 . ?
H19D C19S H19E 107.2 . . ?
C20S C19S C19S 117.4(10) . 2_565 ?
C20S C19S H19D 107.9 . . ?
C20S C19S H19E 107.9 . . ?
C19S C20S H20D 108.9 . . ?
C19S C20S H20E 108.9 . . ?
H20D C20S H20E 107.8 . . ?
C21S C20S C19S 113.2(9) . . ?
C21S C20S H20D 108.9 . . ?
C21S C20S H20E 108.9 . . ?
C20S C21S H21C 109.5 . . ?
C20S C21S H21D 109.5 . . ?
C20S C21S H21E 109.5 . . ?
H21C C21S H21D 109.5 . . ?
H21C C21S H21E 109.5 . . ?
H21D C21S H21E 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1A O1A C1A Al1A -170.1(3) . . . 2_577 ?
K1A O1A C1A C2A 10.0(5) . . . . ?
K1A O2A C2A C1A -10.8(5) . . . . ?
K1A O2A C2A C2A 167.0(4) . . . 2_577 ?
K1A N3A C33A C34A 44.3(9) . . . . ?
K1A N4A C34A C33A 37.2(9) . . . . ?
K1A C1A C2A O2A 8.1(4) . . . . ?
K1A C1A C2A C2A -169.8(5) . . . 2_577 ?
Al1A O2A C2A K1A -166.1(3) . . . . ?
Al1A O2A C2A C1A -176.9(3) . . . . ?
Al1A O2A C2A C2A 0.8(6) . . . 2_577 ?
Al1A C1A C2A K1A 173.2(2) 2_577 . . . ?
Al1A C1A C2A O2A -178.7(3) 2_577 . . . ?
Al1A C1A C2A C2A 3.4(5) 2_577 . . 2_577 ?
O1A C1A C2A K1A -6.9(4) . . . . ?
O1A C1A C2A O2A 1.3(6) . . . . ?
O1A C1A C2A C2A -176.7(5) . . . 2_577 ?
O2A Al1A N1A C3A 58.5(4) . . . . ?
O2A Al1A N1A Si1A -125.0(3) . . . . ?
O2A Al1A N2A C19A -86.4(4) . . . . ?
O2A Al1A N2A Si2A 86.6(3) . . . . ?
N3A C33A C34A N4A -56.6(10) . . . . ?
C1A Al1A O2A K1A -163.5(2) 2_577 . . . ?
C1A Al1A O2A C2A -2.3(3) 2_577 . . . ?
C1A Al1A N1A C3A -45.0(4) 2_577 . . . ?
C1A Al1A N1A Si1A 131.5(3) 2_577 . . . ?
C1A Al1A N2A C19A 11.8(4) 2_577 . . . ?
C1A Al1A N2A Si2A -175.2(2) 2_577 . . . ?
C3A C4A C5A C6A -1.2(8) . . . . ?
C3A C4A C9A C10A 118.7(6) . . . . ?
C3A C4A C9A C11A -118.0(5) . . . . ?
C3A C8A C12A C13A -117.2(7) . . . . ?
C3A C8A C12A C14A 121.6(6) . . . . ?
C4A C3A C8A C7A -0.4(7) . . . . ?
C4A C3A C8A C12A 177.7(5) . . . . ?
C4A C3A N1A Al1A 96.8(5) . . . . ?
C4A C3A N1A Si1A -79.8(5) . . . . ?
C4A C5A C6A C7A 1.6(9) . . . . ?
C5A C4A C9A C10A -60.7(7) . . . . ?
C5A C4A C9A C11A 62.6(6) . . . . ?
C5A C6A C7A C8A -1.4(9) . . . . ?
C6A C7A C8A C3A 0.8(8) . . . . ?
C6A C7A C8A C12A -177.4(5) . . . . ?
C7A C8A C12A C13A 61.0(8) . . . . ?
C7A C8A C12A C14A -60.2(7) . . . . ?
C8A C3A C4A C5A 0.6(7) . . . . ?
C8A C3A C4A C9A -178.7(5) . . . . ?
C8A C3A N1A Al1A -84.9(5) . . . . ?
C8A C3A N1A Si1A 98.5(5) . . . . ?
C9A C4A C5A C6A 178.2(5) . . . . ?
C15A Si1A O3A Si2A 96.6(5) . . . . ?
C15A Si1A N1A Al1A -85.6(4) . . . . ?
C15A Si1A N1A C3A 91.0(5) . . . . ?
C18A Si2A O3A Si1A 113.1(5) . . . . ?
C18A Si2A N2A Al1A -70.2(4) . . . . ?
C18A Si2A N2A C19A 102.1(5) . . . . ?
C19A C20A C21A C22A -0.7(9) . . . . ?
C19A C20A C25A C26A -130.9(5) . . . . ?
C19A C20A C25A C27A 104.8(6) . . . . ?
C19A C24A C28A C29A 116.0(8) . . . . ?
C19A C24A C28A C30A -121.0(7) . . . . ?
C20A C19A C24A C23A -4.1(8) . . . . ?
C20A C19A C24A C28A 174.0(5) . . . . ?
C20A C19A N2A Al1A 88.3(5) . . . . ?
C20A C19A N2A Si2A -84.3(5) . . . . ?
C20A C21A C22A C23A -2.6(11) . . . . ?
C21A C20A C25A C26A 50.3(7) . . . . ?
C21A C20A C25A C27A -74.0(7) . . . . ?
C21A C22A C23A C24A 2.6(12) . . . . ?
C22A C23A C24A C19A 0.8(10) . . . . ?
C22A C23A C24A C28A -177.3(7) . . . . ?
C23A C24A C28A C29A -65.9(9) . . . . ?
C23A C24A C28A C30A 57.1(9) . . . . ?
C24A C19A C20A C21A 4.1(8) . . . . ?
C24A C19A C20A C25A -174.7(5) . . . . ?
C24A C19A N2A Al1A -89.0(5) . . . . ?
C24A C19A N2A Si2A 98.4(5) . . . . ?
C25A C20A C21A C22A 178.2(6) . . . . ?
C31A N3A C33A C34A -66.3(9) . . . . ?
C32A N3A C33A C34A 172.7(8) . . . . ?
C35A N4A C34A C33A 171.1(8) . . . . ?
C36A N4A C34A C33A -66.7(9) . . . . ?
O3A Si1A N1A Al1A 31.3(4) . . . . ?
O3A Si1A N1A C3A -152.2(4) . . . . ?
O3A Si2A N2A Al1A 43.2(3) . . . . ?
O3A Si2A N2A C19A -144.5(4) . . . . ?
N1A Al1A O2A K1A 73.3(3) . . . . ?
N1A Al1A O2A C2A -125.6(3) . . . . ?
N1A Al1A N2A C19A 149.5(3) . . . . ?
N1A Al1A N2A Si2A -37.5(3) . . . . ?
N1A C3A C4A C5A 179.0(4) . . . . ?
N1A C3A C4A C9A -0.4(7) . . . . ?
N1A C3A C8A C7A -178.8(5) . . . . ?
N1A C3A C8A C12A -0.6(7) . . . . ?
N1A Si1A O3A Si2A -28.4(5) . . . . ?
N2A Al1A O2A K1A -47.3(3) . . . . ?
N2A Al1A O2A C2A 113.8(3) . . . . ?
N2A Al1A N1A C3A -179.7(4) . . . . ?
N2A Al1A N1A Si1A -3.2(3) . . . . ?
N2A C19A C20A C21A -173.2(5) . . . . ?
N2A C19A C20A C25A 8.0(7) . . . . ?
N2A C19A C24A C23A 173.2(5) . . . . ?
N2A C19A C24A C28A -8.6(8) . . . . ?
N2A Si2A O3A Si1A -7.9(5) . . . . ?
C16A Si1A O3A Si2A -149.3(5) . . . . ?
C16A Si1A N1A Al1A 149.6(4) . . . . ?
C16A Si1A N1A C3A -33.8(5) . . . . ?
C17A Si2A O3A Si1A -128.7(5) . . . . ?
C17A Si2A N2A Al1A 162.1(3) . . . . ?
C17A Si2A N2A C19A -25.6(5) . . . . ?
K1B O1B C1B Al1B -170.4(3) . . . 2_465 ?
K1B O1B C1B C2B 11.3(5) . . . . ?
K1B O2B C2B C1B -10.2(5) . . . . ?
K1B O2B C2B C2B 168.5(5) . . . 2_465 ?
K1B N3B C33B C34B 37.6(13) . . . . ?
K1B N4B C34B C33B 44.1(12) . . . . ?
K1B C1B C2B O2B 7.6(4) . . . . ?
K1B C1B C2B C2B -171.2(5) . . . 2_465 ?
Si1B N1B C3B C4B -83.3(5) . . . . ?
Si1B N1B C3B C8B 95.2(5) . . . . ?
Si2B N2B C19B C20B 93.8(5) . . . . ?
Si2B N2B C19B C24B -88.6(5) . . . . ?
Al1B O2B C2B K1B -167.8(3) . . . . ?
Al1B O2B C2B C1B -178.0(3) . . . . ?
Al1B O2B C2B C2B 0.7(6) . . . 2_465 ?
Al1B N1B C3B C4B 94.2(5) . . . . ?
Al1B N1B C3B C8B -87.3(5) . . . . ?
Al1B N2B C19B C20B -89.9(5) . . . . ?
Al1B N2B C19B C24B 87.7(5) . . . . ?
Al1B C1B C2B K1B 173.3(2) 2_465 . . . ?
Al1B C1B C2B O2B -179.0(3) 2_465 . . . ?
Al1B C1B C2B C2B 2.1(5) 2_465 . . 2_465 ?
O1B C1B C2B K1B -7.9(4) . . . . ?
O1B C1B C2B O2B -0.3(6) . . . . ?
O1B C1B C2B C2B -179.1(5) . . . 2_465 ?
O2B Al1B N1B Si1B -120.3(3) . . . . ?
O2B Al1B N1B C3B 62.3(4) . . . . ?
O2B Al1B N2B Si2B 85.2(3) . . . . ?
O2B Al1B N2B C19B -91.3(4) . . . . ?
O011 Si1B N1B Al1B 22.9(4) . . . . ?
O011 Si1B N1B C3B -159.5(4) . . . . ?
O011 Si2B N2B Al1B 44.3(3) . . . . ?
O011 Si2B N2B C19B -139.4(4) . . . . ?
N1B Si1B O011 Si2B -17.9(7) . . . . ?
N1B Al1B O2B K1B 71.8(3) . . . . ?
N1B Al1B O2B C2B -124.7(3) . . . . ?
N1B Al1B N2B Si2B -38.4(3) . . . . ?
N1B Al1B N2B C19B 145.1(4) . . . . ?
N1B C3B C4B C5B 177.6(5) . . . . ?
N1B C3B C4B C9B -2.9(8) . . . . ?
N1B C3B C8B C7B -177.6(5) . . . . ?
N1B C3B C8B C12B 3.9(8) . . . . ?
N2B Si2B O011 Si1B -14.9(7) . . . . ?
N2B Al1B O2B K1B -48.7(3) . . . . ?
N2B Al1B O2B C2B 114.8(3) . . . . ?
N2B Al1B N1B Si1B 1.4(4) . . . . ?
N2B Al1B N1B C3B -176.0(4) . . . . ?
N2B C19B C20B C21B 174.1(5) . . . . ?
N2B C19B C20B C25B -5.0(8) . . . . ?
N2B C19B C24B C23B -173.4(5) . . . . ?
N2B C19B C24B C28B 8.4(7) . . . . ?
N3B C33B C34B N4B -58.0(15) . . . . ?
C1B Al1B O2B K1B -165.1(2) 2_465 . . . ?
C1B Al1B O2B C2B -1.6(3) 2_465 . . . ?
C1B Al1B N1B Si1B 137.1(3) 2_465 . . . ?
C1B Al1B N1B C3B -40.3(5) 2_465 . . . ?
C1B Al1B N2B Si2B -177.0(2) 2_465 . . . ?
C1B Al1B N2B C19B 6.6(4) 2_465 . . . ?
C3B C4B C5B C6B -0.1(9) . . . . ?
C3B C4B C9B C10B -116.2(6) . . . . ?
C3B C4B C9B C11B 122.1(7) . . . . ?
C3B C8B C12B C13B 115.0(6) . . . . ?
C3B C8B C12B C14B -123.7(7) . . . . ?
C4B C3B C8B C7B 0.9(7) . . . . ?
C4B C3B C8B C12B -177.5(5) . . . . ?
C4B C5B C6B C7B 1.2(10) . . . . ?
C5B C4B C9B C10B 63.4(7) . . . . ?
C5B C4B C9B C11B -58.3(8) . . . . ?
C5B C6B C7B C8B -1.3(10) . . . . ?
C6B C7B C8B C3B 0.2(9) . . . . ?
C6B C7B C8B C12B 178.8(6) . . . . ?
C7B C8B C12B C13B -63.5(7) . . . . ?
C7B C8B C12B C14B 57.9(9) . . . . ?
C8B C3B C4B C5B -1.0(7) . . . . ?
C8B C3B C4B C9B 178.5(5) . . . . ?
C9B C4B C5B C6B -179.6(6) . . . . ?
C15B Si1B O011 Si2B -140.4(7) . . . . ?
C15B Si1B N1B Al1B 142.5(4) . . . . ?
C15B Si1B N1B C3B -39.9(5) . . . . ?
C16B Si1B O011 Si2B 106.2(7) . . . . ?
C16B Si1B N1B Al1B -92.7(5) . . . . ?
C16B Si1B N1B C3B 84.9(6) . . . . ?
C17B Si2B O011 Si1B -136.9(6) . . . . ?
C17B Si2B N2B Al1B 163.3(3) . . . . ?
C17B Si2B N2B C19B -20.4(5) . . . . ?
C18B Si2B O011 Si1B 105.5(6) . . . . ?
C18B Si2B N2B Al1B -68.8(4) . . . . ?
C18B Si2B N2B C19B 107.5(5) . . . . ?
C19B C20B C21B C22B -0.4(10) . . . . ?
C19B C20B C25B C26B -125.0(6) . . . . ?
C19B C20B C25B C27B 108.9(7) . . . . ?
C19B C24B C28B C29B 104.5(6) . . . . ?
C19B C24B C28B C30B -130.2(5) . . . . ?
C20B C19B C24B C23B 4.1(8) . . . . ?
C20B C19B C24B C28B -174.1(5) . . . . ?
C20B C21B C22B C23B 3.5(12) . . . . ?
C21B C20B C25B C26B 55.9(8) . . . . ?
C21B C20B C25B C27B -70.2(8) . . . . ?
C21B C22B C23B C24B -2.8(11) . . . . ?
C22B C23B C24B C19B -1.0(9) . . . . ?
C22B C23B C24B C28B 177.2(6) . . . . ?
C23B C24B C28B C29B -73.7(7) . . . . ?
C23B C24B C28B C30B 51.6(7) . . . . ?
C24B C19B C20B C21B -3.5(8) . . . . ?
C24B C19B C20B C25B 177.4(5) . . . . ?
C25B C20B C21B C22B 178.8(6) . . . . ?
C31B N3B C33B C34B -72.3(12) . . . . ?
C32B N3B C33B C34B 166.2(10) . . . . ?
C35B N4B C34B C33B -65.6(11) . . . . ?
C36B N4B C34B C33B 173.1(9) . . . . ?
K1C O1C C1C Al1C -178.1(2) . . . . ?
K1C O1C C1C C2C -0.6(5) . . . . ?
K1C O2C C2C C1C -2.6(5) . . . . ?
K1C O2C C2C C3C 175.1(3) . . . . ?
K1C N7C C69C C70C -36.0(10) . . . . ?
K1C N8C C70C C69C -40.4(12) . . . . ?
K1C C1C C2C O2C 2.0(4) . . . . ?
K1C C1C C2C C3C -175.9(3) . . . . ?
K1C C2C C3C K2C -145.2(10) . . . . ?
K1C C2C C3C O3C -164.7(12) . . . . ?
K1C C2C C3C C4C 10.8(17) . . . . ?
K2C O3C C3C C2C 174.5(3) . . . . ?
K2C O3C C3C C4C -0.5(5) . . . . ?
K2C O4C C4C Al2C 178.1(3) . . . . ?
K2C O4C C4C C3C -1.3(5) . . . . ?
K2C N5C C63C C64C 48.2(13) . . . . ?
K2C N6C C64C C63C 31.8(12) . . . . ?
K2C C3C C4C Al2C -178.6(2) . . . . ?
K2C C3C C4C O4C 0.9(4) . . . . ?
Al1C O3C C3C K2C -170.4(3) . . . . ?
Al1C O3C C3C C2C 4.1(5) . . . . ?
Al1C O3C C3C C4C -170.9(3) . . . . ?
Al1C C1C C2C K1C 178.67(19) . . . . ?
Al1C C1C C2C O2C -179.4(3) . . . . ?
Al1C C1C C2C C3C 2.7(4) . . . . ?
Al2C O2C C2C K1C -171.4(3) . . . . ?
Al2C O2C C2C C1C -174.0(3) . . . . ?
Al2C O2C C2C C3C 3.7(5) . . . . ?
O1C C1C C2C K1C 0.4(3) . . . . ?
O1C C1C C2C O2C 2.4(6) . . . . ?
O1C C1C C2C C3C -175.5(4) . . . . ?
O2C Al2C N3C C33C -82.1(4) . . . . ?
O2C Al2C N3C Si3C 88.7(3) . . . . ?
O2C Al2C N4C C45C 58.0(4) . . . . ?
O2C Al2C N4C Si4C -130.4(3) . . . . ?
O2C C2C C3C K2C -163.2(11) . . . . ?
O2C C2C C3C O3C 177.3(4) . . . . ?
O2C C2C C3C C4C -7.3(6) . . . . ?
O3C Al1C N1C C5C 60.9(4) . . . . ?
O3C Al1C N1C Si28 -124.8(3) . . . . ?
O3C Al1C N2C C21C -86.0(4) . . . . ?
O3C Al1C N2C Si2C 87.0(3) . . . . ?
O3C C3C C4C K2C 0.3(4) . . . . ?
O3C C3C C4C Al2C -178.3(3) . . . . ?
O3C C3C C4C O4C 1.2(6) . . . . ?
N5C C63C C64C N6C -58.4(16) . . . . ?
N7C C69C C70C N8C 54.3(13) . . . . ?
C1C Al1C O3C K2C -168.7(2) . . . . ?
C1C Al1C O3C C3C -1.7(3) . . . . ?
C1C Al1C N1C C5C -41.4(5) . . . . ?
C1C Al1C N1C Si28 132.9(3) . . . . ?
C1C Al1C N2C C21C 12.7(4) . . . . ?
C1C Al1C N2C Si2C -174.3(2) . . . . ?
C1C C2C C3C K2C 14.7(16) . . . . ?
C1C C2C C3C O3C -4.8(6) . . . . ?
C1C C2C C3C C4C 170.7(3) . . . . ?
C2C C3C C4C K2C -175.0(3) . . . . ?
C2C C3C C4C Al2C 6.3(4) . . . . ?
C2C C3C C4C O4C -174.1(4) . . . . ?
C4C Al2C O2C K1C -167.9(2) . . . . ?
C4C Al2C O2C C2C 0.4(3) . . . . ?
C4C Al2C N3C C33C 18.9(4) . . . . ?
C4C Al2C N3C Si3C -170.3(2) . . . . ?
C4C Al2C N4C C45C -42.0(4) . . . . ?
C4C Al2C N4C Si4C 129.7(3) . . . . ?
C5C C6C C7C C8C -1.6(10) . . . . ?
C5C C6C C11C C12C 122.5(6) . . . . ?
C5C C6C C11C C13C -117.0(7) . . . . ?
C5C C10C C14C C15C 113.1(7) . . . . ?
C5C C10C C14C C16C -124.8(6) . . . . ?
C6C C5C C10C C9C -0.9(8) . . . . ?
C6C C5C C10C C14C -179.3(5) . . . . ?
C6C C5C N1C Al1C -83.8(6) . . . . ?
C6C C5C N1C Si28 101.8(5) . . . . ?
C6C C7C C8C C9C 1.0(12) . . . . ?
C7C C6C C11C C12C -60.0(7) . . . . ?
C7C C6C C11C C13C 60.5(9) . . . . ?
C7C C8C C9C C10C -0.3(12) . . . . ?
C8C C9C C10C C5C 0.3(11) . . . . ?
C8C C9C C10C C14C 178.8(7) . . . . ?
C9C C10C C14C C15C -65.3(8) . . . . ?
C9C C10C C14C C16C 56.7(8) . . . . ?
C10C C5C C6C C7C 1.5(8) . . . . ?
C10C C5C C6C C11C 178.9(5) . . . . ?
C10C C5C N1C Al1C 93.5(5) . . . . ?
C10C C5C N1C Si28 -80.9(6) . . . . ?
C11C C6C C7C C8C -179.2(7) . . . . ?
C18C Si28 O5C Si2C 107.4(6) . . . . ?
C18C Si28 N1C Al1C -84.9(5) . . . . ?
C18C Si28 N1C C5C 89.3(6) . . . . ?
C21C C22C C23C C24C 0.2(11) . . . . ?
C21C C22C C27C C28C 125.1(9) . . . . ?
C21C C22C C27C C29C -112.3(9) . . . . ?
C21C C26C C30C C31C -125.8(5) . . . . ?
C21C C26C C30C C32C 110.0(6) . . . . ?
C22C C21C C26C C25C 2.6(8) . . . . ?
C22C C21C C26C C30C 179.3(5) . . . . ?
C22C C21C N2C Al1C -85.8(6) . . . . ?
C22C C21C N2C Si2C 101.7(5) . . . . ?
C22C C23C C24C C25C 0.3(12) . . . . ?
C23C C22C C27C C28C -57.4(10) . . . . ?
C23C C22C C27C C29C 65.2(12) . . . . ?
C23C C24C C25C C26C 0.7(12) . . . . ?
C24C C25C C26C C21C -2.1(10) . . . . ?
C24C C25C C26C C30C -179.1(6) . . . . ?
C25C C26C C30C C31C 51.1(7) . . . . ?
C25C C26C C30C C32C -73.2(7) . . . . ?
C26C C21C C22C C23C -1.6(9) . . . . ?
C26C C21C C22C C27C 176.0(6) . . . . ?
C26C C21C N2C Al1C 92.7(5) . . . . ?
C26C C21C N2C Si2C -79.8(6) . . . . ?
C27C C22C C23C C24C -177.4(8) . . . . ?
C33C C34C C35C C36C -0.6(9) . . . . ?
C33C C34C C39C C40C -115.6(7) . . . . ?
C33C C34C C39C C41C 120.7(7) . . . . ?
C33C C38C C42C C43C 112.3(5) . . . . ?
C33C C38C C42C C44C -123.9(5) . . . . ?
C34C C33C C38C C37C 1.1(7) . . . . ?
C34C C33C C38C C42C 179.5(5) . . . . ?
C34C C33C N3C Al2C -88.2(5) . . . . ?
C34C C33C N3C Si3C 101.5(5) . . . . ?
C34C C35C C36C C37C 0.4(10) . . . . ?
C35C C34C C39C C40C 62.3(9) . . . . ?
C35C C34C C39C C41C -61.4(8) . . . . ?
C35C C36C C37C C38C 0.7(9) . . . . ?
C36C C37C C38C C33C -1.4(8) . . . . ?
C36C C37C C38C C42C -179.9(5) . . . . ?
C37C C38C C42C C43C -69.2(7) . . . . ?
C37C C38C C42C C44C 54.6(6) . . . . ?
C38C C33C C34C C35C -0.1(8) . . . . ?
C38C C33C C34C C39C 177.8(6) . . . . ?
C38C C33C N3C Al2C 92.5(5) . . . . ?
C38C C33C N3C Si3C -77.8(5) . . . . ?
C39C C34C C35C C36C -178.6(6) . . . . ?
C45C C46C C47C C48C 0.7(9) . . . . ?
C45C C46C C51C C52C 125.9(5) . . . . ?
C45C C46C C51C C53C -111.5(6) . . . . ?
C45C C50C C54C C55C -128.3(6) . . . . ?
C45C C50C C54C C56C 109.8(6) . . . . ?
C46C C45C C50C C49C -1.0(8) . . . . ?
C46C C45C C50C C54C -177.9(5) . . . . ?
C46C C45C N4C Al2C -84.0(5) . . . . ?
C46C C45C N4C Si4C 104.4(5) . . . . ?
C46C C47C C48C C49C 0.4(10) . . . . ?
C47C C46C C51C C52C -55.1(6) . . . . ?
C47C C46C C51C C53C 67.5(7) . . . . ?
C47C C48C C49C C50C -1.8(11) . . . . ?
C48C C49C C50C C45C 2.1(10) . . . . ?
C48C C49C C50C C54C 179.2(6) . . . . ?
C49C C50C C54C C55C 54.8(8) . . . . ?
C49C C50C C54C C56C -67.1(8) . . . . ?
C50C C45C C46C C47C -0.3(7) . . . . ?
C50C C45C C46C C51C 178.6(5) . . . . ?
C50C C45C N4C Al2C 94.9(5) . . . . ?
C50C C45C N4C Si4C -76.7(6) . . . . ?
C51C C46C C47C C48C -178.4(6) . . . . ?
C58C Si4C O6C Si3C 103.1(4) . . . . ?
C58C Si4C N4C Al2C -80.7(4) . . . . ?
C58C Si4C N4C C45C 90.5(5) . . . . ?
C61C N5C C63C C64C 172.7(11) . . . . ?
C62C N5C C63C C64C -63.3(13) . . . . ?
C65C N6C C64C C63C 145.0(13) . . . . ?
C66C N6C C64C C63C -76.4(14) . . . . ?
C67C N7C C69C C70C 69.3(11) . . . . ?
C68C N7C C69C C70C -161.8(14) . . . . ?
C71C N8C C70C C69C 58.2(13) . . . . ?
C72C N8C C70C C69C -178.2(14) . . . . ?
O5C Si2C N2C Al1C 48.6(3) . . . . ?
O5C Si2C N2C C21C -138.9(4) . . . . ?
O5C Si28 N1C Al1C 29.8(4) . . . . ?
O5C Si28 N1C C5C -156.0(4) . . . . ?
O6C Si3C N3C Al2C 48.7(3) . . . . ?
O6C Si3C N3C C33C -140.9(4) . . . . ?
O6C Si4C N4C Al2C 36.1(3) . . . . ?
O6C Si4C N4C C45C -152.7(4) . . . . ?
N1C Al1C O3C K2C 71.9(3) . . . . ?
N1C Al1C O3C C3C -121.1(3) . . . . ?
N1C Al1C N2C C21C 150.1(4) . . . . ?
N1C Al1C N2C Si2C -37.0(3) . . . . ?
N1C C5C C6C C7C 178.9(5) . . . . ?
N1C C5C C6C C11C -3.6(8) . . . . ?
N1C C5C C10C C9C -178.3(6) . . . . ?
N1C C5C C10C C14C 3.3(8) . . . . ?
N1C Si28 O5C Si2C -17.2(6) . . . . ?
N2C Al1C O3C K2C -48.2(3) . . . . ?
N2C Al1C O3C C3C 118.8(3) . . . . ?
N2C Al1C N1C C5C -179.9(4) . . . . ?
N2C Al1C N1C Si28 -5.7(4) . . . . ?
N2C C21C C22C C23C 176.9(5) . . . . ?
N2C C21C C22C C27C -5.5(9) . . . . ?
N2C C21C C26C C25C -175.9(5) . . . . ?
N2C C21C C26C C30C 0.9(8) . . . . ?
N2C Si2C O5C Si28 -21.0(6) . . . . ?
N3C Al2C O2C K1C -42.7(3) . . . . ?
N3C Al2C O2C C2C 125.6(3) . . . . ?
N3C Al2C N4C C45C 177.7(4) . . . . ?
N3C Al2C N4C Si4C -10.7(3) . . . . ?
N3C C33C C34C C35C -179.4(5) . . . . ?
N3C C33C C34C C39C -1.5(8) . . . . ?
N3C C33C C38C C37C -179.6(4) . . . . ?
N3C C33C C38C C42C -1.1(7) . . . . ?
N3C Si3C O6C Si4C -18.8(4) . . . . ?
N4C Al2C O2C K1C 77.2(3) . . . . ?
N4C Al2C O2C C2C -114.6(3) . . . . ?
N4C Al2C N3C C33C 154.0(4) . . . . ?
N4C Al2C N3C Si3C -35.1(3) . . . . ?
N4C C45C C46C C47C 178.6(5) . . . . ?
N4C C45C C46C C51C -2.4(7) . . . . ?
N4C C45C C50C C49C -179.9(5) . . . . ?
N4C C45C C50C C54C 3.2(8) . . . . ?
N4C Si4C O6C Si3C -22.5(4) . . . . ?
C17C Si28 O5C Si2C -136.7(6) . . . . ?
C17C Si28 N1C Al1C 147.5(5) . . . . ?
C17C Si28 N1C C5C -38.3(6) . . . . ?
C19C Si2C O5C Si28 101.1(5) . . . . ?
C19C Si2C N2C Al1C -66.4(3) . . . . ?
C19C Si2C N2C C21C 106.1(5) . . . . ?
C20C Si2C O5C Si28 -140.9(5) . . . . ?
C20C Si2C N2C Al1C 166.8(3) . . . . ?
C20C Si2C N2C C21C -20.7(5) . . . . ?
C57C Si4C O6C Si3C -141.4(4) . . . . ?
C57C Si4C N4C Al2C 152.5(4) . . . . ?
C57C Si4C N4C C45C -36.3(5) . . . . ?
C59C Si3C O6C Si4C 103.1(4) . . . . ?
C59C Si3C N3C Al2C -66.3(3) . . . . ?
C59C Si3C N3C C33C 104.2(4) . . . . ?
C60C Si3C O6C Si4C -139.2(4) . . . . ?
C60C Si3C N3C Al2C 168.3(3) . . . . ?
C60C Si3C N3C C33C -21.2(5) . . . . ?
C1S C2S C3S C4S 179.3(7) . . . . ?
C2S C3S C4S C5S -174.2(6) . . . . ?
C3S C4S C5S C6S -175.9(7) . . . . ?
C04N C04N C04Z C05L 175.9(10) 2_576 . . . ?
C7S C8S C9S C10S 179(2) . . . . ?
C8S C9S C10S C11S -174(2) . . . . ?
C9S C10S C11S C12S 177(2) . . . . ?
C13S C14S C15S C15S -178(2) . . . 2_677 ?
C16S C17S C18S C18S 178.4(16) . . . 2_666 ?
C19S C19S C20S C21S 177.7(8) 2_565 . . . ?

####################################################################### 
# 
# 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_compound-2
_database_code_depnum_ccdc_archive 'CCDC 2159814'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2022-03-17 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT043_compound-2          
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..     474.76 Check
RESPONSE: The asymmetric unit contains 2 molecules of toluene and 2.5   molecules of TMEDA that were poorly defined. These were treated as   a diffuse contribution to the overall scattering without specific atom  positions by SQUEEZE/PLATON
;
_vrf_PLAT602_compound-2          
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........          ! Check
RESPONSE: The asymmetric unit contains 2 molecules of toluene and 2.5   molecules of TMEDA that were poorly defined. These were treated as   a diffuse contribution to the overall scattering without specific atom  positions by SQUEEZE/PLATON
;
_vrf_PLAT049_compound-2          
;
PROBLEM: Calculated Density Less Than 1.0 gcm-3 .........     0.9653 Check
RESPONSE: The asymmetric unit contains 2 molecules of toluene and 2.5   molecules of TMEDA that were poorly defined. These were treated as   a diffuse contribution to the overall scattering without specific atom  positions by SQUEEZE/PLATON
;
# Added during the CSD deposition process: Thursday 17 March 2022 07:12 PM
# end Validation Reply Form


_audit_creation_date             2021-10-23T15:43:56-00:00
_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         
'C128 H200 Al4 K6 N10 O14 Si8, 2(C7 H8), 2.5 (C6 H16 N2)'
_chemical_formula_sum            'C157 H256 Al4 K6 N15 O14 Si8'
_chemical_formula_weight         3144.99

#----------------------------------------------------------------------------#
#                   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                   15.48560(7)
_cell_length_b                   32.8594(2)
_cell_length_c                   36.3809(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.0291(5)
_cell_angle_gamma                90
_cell_volume                     18373.18(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(3)
_cell_measurement_reflns_used    49335
_cell_measurement_theta_min      4.207
_cell_measurement_theta_max      73.152
_cell_measurement_wavelength     1.54184

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

_exptl_crystal_description       block
_exptl_crystal_colour            'dark purple'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.119
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6772
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -20 8 0.0646
-8 5 16 0.0793
0 -7 -22 0.0723
10 1 2 0.1209
1 7 22 0.0872
-1 7 22 0.0856
-6 16 11 0.0665
1 18 11 0.075
1 -19 -12 0.0704
-1 -18 -11 0.0868
0 21 2 0.0533
7 16 1 0.1062
-10 2 2 0.1247
0 14 -18 0.0608
10 -1 0 0.1185
9 6 -8 0.1337
1 -14 17 0.0844
-1 -14 18 0.0764
-6 -11 15 0.0947
2 0 22 0.088
0 0 24 0.0836
-7 0 18 0.082
0 0 -23 0.0704
0 21 -5 0.0494


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

_exptl_absorpt_coefficient_mu    2.398
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
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  0.607
_exptl_absorpt_correction_T_max  1

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

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      150(3)
_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      0.004903
_diffrn_orient_matrix_ub_12      0.0250332
_diffrn_orient_matrix_ub_13      0.0360099
_diffrn_orient_matrix_ub_21      -0.0045501
_diffrn_orient_matrix_ub_22      0.0396361
_diffrn_orient_matrix_ub_23      -0.0227731
_diffrn_orient_matrix_ub_31      -0.0999876
_diffrn_orient_matrix_ub_32      -0.0005772
_diffrn_orient_matrix_ub_33      -0.0024098
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_number            148511
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         3.5269
_diffrn_reflns_theta_max         73.3035
_diffrn_reflns_theta_full        73.8322
_diffrn_measured_fraction_theta_full 0.9793
_diffrn_measured_fraction_theta_max 0.99
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.99
_reflns_number_total             36547
_reflns_number_gt                31728
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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)+(0.0663P)²+10.2785P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         36547
_refine_ls_number_parameters     1613
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1292
_refine_ls_wR_factor_gt          0.1239
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_restrained_S_all      1.01
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.565
_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'
Al Al 0.213 0.2455 '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 0.49449(3) 0.41415(2) 0.72385(2) 0.03907(10) Uani 1 d . .
K2 K 0.36867(3) 0.38568(2) 0.91635(2) 0.03539(9) Uani 1 d . .
K3 K 0.48369(3) 0.29048(2) 0.86145(2) 0.03172(9) Uani 1 d . .
K4 K 0.22028(3) 0.31829(2) 0.83396(2) 0.03360(9) Uani 1 d . .
K5 K 0.33403(3) 0.23741(2) 0.79185(2) 0.03990(10) Uani 1 d . .
K6 K 0.20372(3) 0.17664(2) 0.95689(2) 0.03451(9) Uani 1 d . .
Si1 Si 0.77384(3) 0.44488(2) 0.83933(2) 0.03016(11) Uani 1 d . .
Si2 Si 0.67918(4) 0.51879(2) 0.86374(2) 0.03424(12) Uani 1 d . .
Si3 Si 0.14821(4) 0.39664(2) 0.64970(2) 0.04409(15) Uani 1 d . .
Si4 Si 0.07989(4) 0.44115(2) 0.71190(2) 0.04210(14) Uani 1 d . .
Si5 Si 0.08557(4) 0.33812(2) 1.04309(2) 0.04056(14) Uani 1 d . .
Si6 Si -0.03800(3) 0.30391(2) 0.97982(2) 0.03346(11) Uani 1 d . .
Si8 Si 0.61682(4) 0.16634(2) 0.98518(2) 0.05344(19) Uani 1 d . .
Al1 Al 0.57465(3) 0.44217(2) 0.82998(2) 0.02392(10) Uani 1 d . .
Al2 Al 0.24188(3) 0.38613(2) 0.72894(2) 0.02835(11) Uani 1 d . .
Al3 Al 0.15751(3) 0.29553(2) 0.97499(2) 0.02468(10) Uani 1 d . .
Al4 Al 0.44948(3) 0.18097(2) 0.93196(2) 0.02687(11) Uani 1 d . .
O1 O 0.76225(9) 0.49110(5) 0.85509(4) 0.0379(3) Uani 1 d . .
O2 O 0.08116(9) 0.42727(6) 0.66835(4) 0.0495(4) Uani 1 d . .
O3 O -0.00757(9) 0.32441(5) 1.02049(4) 0.0414(3) Uani 1 d . .
O4 O 0.60181(11) 0.11780(6) 0.97537(7) 0.0669(6) Uani 1 d . .
N1 N 0.67892(9) 0.43229(5) 0.81176(4) 0.0281(3) Uani 1 d . .
N2 N 0.58920(10) 0.48712(5) 0.86030(5) 0.0294(3) Uani 1 d . .
N3 N 0.24515(10) 0.39607(6) 0.67884(4) 0.0346(4) Uani 1 d . .
N4 N 0.13349(10) 0.40399(6) 0.73923(4) 0.0335(4) Uani 1 d . .
N5 N 0.16282(10) 0.33333(5) 1.01269(4) 0.0300(3) Uani 1 d . .
N6 N 0.04636(10) 0.27396(5) 0.96897(4) 0.0294(3) Uani 1 d . .
N7 N 0.56465(10) 0.19354(5) 0.94849(5) 0.0343(4) Uani 1 d . .
N8 N 0.43444(11) 0.12651(5) 0.94374(5) 0.0339(4) Uani 1 d . .
N9 N 0.42140(16) 0.17583(8) 0.75277(7) 0.0611(6) Uani 1 d . .
N10 N 0.23106(17) 0.19287(9) 0.73061(8) 0.0648(7) Uani 1 d . .
C1 C 0.67992(11) 0.41754(6) 0.77499(5) 0.0292(4) Uani 1 d . .
C2 C 0.68688(12) 0.44503(7) 0.74542(6) 0.0349(4) Uani 1 d . .
C3 C 0.68884(13) 0.42984(8) 0.70970(6) 0.0422(5) Uani 1 d . .
H3 H 0.6942 0.4483 0.69 0.051 Uiso 1 calc . .
C4 C 0.68312(14) 0.38867(9) 0.70226(6) 0.0453(5) Uani 1 d . .
H4 H 0.6845 0.3789 0.6778 0.054 Uiso 1 calc . .
C5 C 0.67532(13) 0.36175(8) 0.73095(6) 0.0392(5) Uani 1 d . .
H5 H 0.6705 0.3334 0.7258 0.047 Uiso 1 calc . .
C6 C 0.67430(11) 0.37531(7) 0.76729(5) 0.0313(4) Uani 1 d . .
C7 C 0.68797(13) 0.49066(7) 0.75139(7) 0.0404(5) Uani 1 d . .
H7 H 0.7002 0.4957 0.7786 0.048 Uiso 1 calc . .
C8 C 0.59763(15) 0.50867(8) 0.73792(8) 0.0507(6) Uani 1 d . .
H8A H 0.5828 0.503 0.7115 0.076 Uiso 1 calc . .
H8B H 0.5987 0.5382 0.742 0.076 Uiso 1 calc . .
H8C H 0.554 0.4963 0.7518 0.076 Uiso 1 calc . .
C9 C 0.75774(16) 0.51280(9) 0.73263(9) 0.0566(7) Uani 1 d . .
H9A H 0.8146 0.5004 0.7403 0.085 Uiso 1 calc . .
H9B H 0.7593 0.5415 0.7399 0.085 Uiso 1 calc . .
H9C H 0.744 0.5107 0.7057 0.085 Uiso 1 calc . .
C10 C 0.67323(12) 0.34386(6) 0.79803(6) 0.0321(4) Uani 1 d . .
H10 H 0.6609 0.3584 0.821 0.039 Uiso 1 calc . .
C11 C 0.60382(15) 0.31089(7) 0.78936(7) 0.0434(5) Uani 1 d . .
H11A H 0.5459 0.3233 0.7874 0.065 Uiso 1 calc . .
H11B H 0.6094 0.2906 0.8092 0.065 Uiso 1 calc . .
H11C H 0.6118 0.2977 0.7659 0.065 Uiso 1 calc . .
C12 C 0.76374(14) 0.32431(8) 0.80576(7) 0.0429(5) Uani 1 d . .
H12A H 0.7764 0.3091 0.7839 0.064 Uiso 1 calc . .
H12B H 0.7649 0.3057 0.8269 0.064 Uiso 1 calc . .
H12C H 0.8076 0.3456 0.8114 0.064 Uiso 1 calc . .
C13 C 0.79253(15) 0.41061(8) 0.88041(7) 0.0457(5) Uani 1 d . .
H13A H 0.8403 0.4213 0.8979 0.069 Uiso 1 calc . .
H13B H 0.8076 0.3833 0.8724 0.069 Uiso 1 calc . .
H13C H 0.7395 0.4092 0.8925 0.069 Uiso 1 calc . .
C14 C 0.86956(13) 0.44430(8) 0.81337(7) 0.0436(5) Uani 1 d . .
H14A H 0.8613 0.4644 0.7933 0.065 Uiso 1 calc . .
H14B H 0.876 0.4171 0.8029 0.065 Uiso 1 calc . .
H14C H 0.922 0.4511 0.8302 0.065 Uiso 1 calc . .
C15 C 0.70360(19) 0.54220(8) 0.91011(8) 0.0550(6) Uani 1 d . .
H15A H 0.7284 0.5216 0.9278 0.083 Uiso 1 calc . .
H15B H 0.6499 0.553 0.9181 0.083 Uiso 1 calc . .
H15C H 0.7454 0.5644 0.909 0.083 Uiso 1 calc . .
C16 C 0.67102(17) 0.56214(7) 0.83018(8) 0.0525(6) Uani 1 d . .
H16A H 0.7292 0.5732 0.8286 0.079 Uiso 1 calc . .
H16B H 0.6339 0.5834 0.8387 0.079 Uiso 1 calc . .
H16C H 0.6458 0.5525 0.8057 0.079 Uiso 1 calc . .
C17 C 0.51868(13) 0.49458(6) 0.88166(6) 0.0318(4) Uani 1 d . .
C18 C 0.52095(14) 0.47804(6) 0.91769(6) 0.0344(4) Uani 1 d . .
C19 C 0.44902(16) 0.48257(7) 0.93675(7) 0.0426(5) Uani 1 d . .
H19 H 0.4501 0.471 0.9607 0.051 Uiso 1 calc . .
C20 C 0.37581(17) 0.50367(8) 0.92149(8) 0.0503(6) Uani 1 d . .
H20 H 0.3266 0.5059 0.9346 0.06 Uiso 1 calc . .
C21 C 0.37506(16) 0.52143(8) 0.88700(8) 0.0477(5) Uani 1 d . .
H21 H 0.3256 0.5366 0.8769 0.057 Uiso 1 calc . .
C22 C 0.44559(14) 0.51751(7) 0.86670(7) 0.0386(4) Uani 1 d . .
C23 C 0.60104(14) 0.45639(6) 0.93672(6) 0.0355(4) Uani 1 d . .
H23 H 0.6495 0.4607 0.9213 0.043 Uiso 1 calc . .
C24 C 0.58705(16) 0.41047(6) 0.93986(6) 0.0410(5) Uani 1 d . .
H24A H 0.5416 0.4053 0.9558 0.062 Uiso 1 calc . .
H24B H 0.6414 0.3976 0.9506 0.062 Uiso 1 calc . .
H24C H 0.5692 0.3991 0.9152 0.062 Uiso 1 calc . .
C25 C 0.63035(18) 0.47365(8) 0.97551(7) 0.0494(6) Uani 1 d . .
H25A H 0.634 0.5034 0.9741 0.074 Uiso 1 calc . .
H25B H 0.6876 0.4625 0.9848 0.074 Uiso 1 calc . .
H25C H 0.5881 0.466 0.9923 0.074 Uiso 1 calc . .
C26 C 0.44216(16) 0.53958(8) 0.82986(8) 0.0481(6) Uani 1 d . .
H26 H 0.4973 0.5333 0.8193 0.058 Uiso 1 calc . .
C27 C 0.36681(18) 0.52598(10) 0.80159(8) 0.0603(7) Uani 1 d . .
H27A H 0.3711 0.4966 0.7973 0.091 Uiso 1 calc . .
H27B H 0.3693 0.5406 0.7782 0.091 Uiso 1 calc . .
H27C H 0.3116 0.532 0.811 0.091 Uiso 1 calc . .
C28 C 0.4393(2) 0.58586(9) 0.83591(11) 0.0684(8) Uani 1 d . .
H28A H 0.3838 0.5933 0.8445 0.103 Uiso 1 calc . .
H28B H 0.4448 0.5999 0.8125 0.103 Uiso 1 calc . .
H28C H 0.4874 0.5939 0.8545 0.103 Uiso 1 calc . .
C29 C 0.32626(12) 0.40010(8) 0.66448(5) 0.0392(5) Uani 1 d . .
C30 C 0.35794(14) 0.43865(9) 0.65592(6) 0.0476(6) Uani 1 d . .
C31 C 0.43849(16) 0.44180(11) 0.64227(7) 0.0589(8) Uani 1 d . .
H31 H 0.4594 0.4679 0.6365 0.071 Uiso 1 calc . .
C32 C 0.48803(15) 0.40792(12) 0.63706(7) 0.0627(9) Uani 1 d . .
H32 H 0.5424 0.4106 0.6277 0.075 Uiso 1 calc . .
C33 C 0.45759(15) 0.37023(11) 0.64561(6) 0.0574(7) Uani 1 d . .
H33 H 0.4918 0.3469 0.6422 0.069 Uiso 1 calc . .
C34 C 0.37734(14) 0.36534(9) 0.65930(6) 0.0441(5) Uani 1 d . .
C35 C 0.30958(17) 0.47730(10) 0.66265(8) 0.0589(7) Uani 1 d . .
H35 H 0.2496 0.4696 0.6676 0.071 Uiso 1 calc . .
C36 C 0.35392(19) 0.49919(10) 0.69708(11) 0.0702(9) Uani 1 d . .
H36A H 0.3556 0.4811 0.7186 0.105 Uiso 1 calc . .
H36B H 0.3211 0.5238 0.7015 0.105 Uiso 1 calc . .
H36C H 0.4134 0.5066 0.6932 0.105 Uiso 1 calc . .
C37 C 0.3006(2) 0.50608(14) 0.62900(13) 0.1003(16) Uani 1 d . .
H37A H 0.3577 0.5176 0.6259 0.151 Uiso 1 calc . .
H37B H 0.2602 0.5281 0.633 0.151 Uiso 1 calc . .
H37C H 0.2783 0.4908 0.6067 0.151 Uiso 1 calc . .
C38 C 0.34772(16) 0.32278(9) 0.66738(6) 0.0499(6) Uani 1 d . .
H38 H 0.2917 0.3252 0.6783 0.06 Uiso 1 calc . .
C39 C 0.4133(2) 0.30070(12) 0.69583(8) 0.0666(8) Uani 1 d . .
H39A H 0.4687 0.2975 0.6857 0.1 Uiso 1 calc . .
H39B H 0.3904 0.2738 0.7012 0.1 Uiso 1 calc . .
H39C H 0.4225 0.3167 0.7187 0.1 Uiso 1 calc . .
C40 C 0.3297(2) 0.29828(11) 0.63157(8) 0.0690(8) Uani 1 d . .
H40A H 0.2869 0.3127 0.6142 0.104 Uiso 1 calc . .
H40B H 0.3067 0.2715 0.6371 0.104 Uiso 1 calc . .
H40C H 0.3838 0.2949 0.6205 0.104 Uiso 1 calc . .
C41 C 0.16026(17) 0.41492(12) 0.60224(7) 0.0647(9) Uani 1 d . .
H41A H 0.1058 0.4104 0.586 0.097 Uiso 1 calc . .
H41B H 0.2075 0.4 0.5926 0.097 Uiso 1 calc . .
H41C H 0.1739 0.4441 0.6031 0.097 Uiso 1 calc . .
C42 C 0.10070(16) 0.34481(11) 0.64458(7) 0.0598(8) Uani 1 d . .
H42A H 0.105 0.3316 0.6689 0.09 Uiso 1 calc . .
H42B H 0.1326 0.3287 0.628 0.09 Uiso 1 calc . .
H42C H 0.0394 0.3467 0.6341 0.09 Uiso 1 calc . .
C43 C 0.13462(19) 0.49155(9) 0.71949(8) 0.0597(7) Uani 1 d . .
H43A H 0.1978 0.4876 0.724 0.09 Uiso 1 calc . .
H43B H 0.1145 0.5049 0.741 0.09 Uiso 1 calc . .
H43C H 0.1204 0.5086 0.6975 0.09 Uiso 1 calc . .
C44 C -0.03519(16) 0.44774(11) 0.72060(8) 0.0615(8) Uani 1 d . .
H44A H -0.0603 0.4714 0.7068 0.092 Uiso 1 calc . .
H44B H -0.0374 0.4519 0.7471 0.092 Uiso 1 calc . .
H44C H -0.0686 0.4234 0.7124 0.092 Uiso 1 calc . .
C45 C 0.09742(12) 0.38863(7) 0.77094(5) 0.0328(4) Uani 1 d . .
C46 C 0.12296(12) 0.40503(7) 0.80648(6) 0.0339(4) Uani 1 d . .
C47 C 0.08704(13) 0.38965(7) 0.83702(6) 0.0367(4) Uani 1 d . .
H47 H 0.1037 0.4013 0.8607 0.044 Uiso 1 calc . .
C48 C 0.02821(13) 0.35808(8) 0.83373(6) 0.0394(5) Uani 1 d . .
H48 H 0.0053 0.3477 0.8549 0.047 Uiso 1 calc . .
C49 C 0.00314(13) 0.34174(8) 0.79898(6) 0.0402(5) Uani 1 d . .
H49 H -0.0369 0.3197 0.7966 0.048 Uiso 1 calc . .
C50 C 0.03527(12) 0.35681(8) 0.76740(6) 0.0371(4) Uani 1 d . .
C51 C 0.18590(13) 0.44032(7) 0.81294(6) 0.0381(4) Uani 1 d . .
H51 H 0.2112 0.4456 0.7894 0.046 Uiso 1 calc . .
C52 C 0.26073(14) 0.43098(8) 0.84338(6) 0.0421(5) Uani 1 d . .
H52A H 0.2377 0.4279 0.8671 0.063 Uiso 1 calc . .
H52B H 0.3028 0.4534 0.8451 0.063 Uiso 1 calc . .
H52C H 0.2895 0.4057 0.8374 0.063 Uiso 1 calc . .
C53 C 0.13733(18) 0.47861(9) 0.82270(9) 0.0567(6) Uani 1 d . .
H53A H 0.0891 0.484 0.8032 0.085 Uiso 1 calc . .
H53B H 0.1774 0.5018 0.8247 0.085 Uiso 1 calc . .
H53C H 0.1144 0.4746 0.8464 0.085 Uiso 1 calc . .
C54 C 0.00097(14) 0.33812(9) 0.73011(6) 0.0480(6) Uani 1 d . .
H54 H 0.0232 0.3547 0.7102 0.058 Uiso 1 calc . .
C55 C 0.03378(17) 0.29484(10) 0.72710(8) 0.0605(7) Uani 1 d . .
H55A H 0.0975 0.2948 0.7302 0.091 Uiso 1 calc . .
H55B H 0.012 0.2837 0.7027 0.091 Uiso 1 calc . .
H55C H 0.0129 0.278 0.7464 0.091 Uiso 1 calc . .
C56 C -0.10004(16) 0.33850(12) 0.72336(8) 0.0634(8) Uani 1 d . .
H56A H -0.123 0.3177 0.7388 0.095 Uiso 1 calc . .
H56B H -0.1193 0.3327 0.6972 0.095 Uiso 1 calc . .
H56C H -0.1215 0.3653 0.7298 0.095 Uiso 1 calc . .
C57 C 0.23918(12) 0.35858(6) 1.01567(5) 0.0290(4) Uani 1 d . .
C58 C 0.31757(12) 0.34537(6) 1.03660(5) 0.0314(4) Uani 1 d . .
C59 C 0.39304(13) 0.36869(7) 1.03560(6) 0.0350(4) Uani 1 d . .
H59 H 0.4458 0.3599 1.0494 0.042 Uiso 1 calc . .
C60 C 0.39283(14) 0.40400(7) 1.01523(6) 0.0375(4) Uani 1 d . .
H60 H 0.4453 0.4187 1.0142 0.045 Uiso 1 calc . .
C61 C 0.31545(14) 0.41782(6) 0.99630(6) 0.0351(4) Uani 1 d . .
H61 H 0.3151 0.4425 0.9827 0.042 Uiso 1 calc . .
C62 C 0.23778(13) 0.39628(6) 0.99678(5) 0.0314(4) Uani 1 d . .
C63 C 0.32181(13) 0.30809(7) 1.06125(6) 0.0369(4) Uani 1 d . .
H63 H 0.2623 0.2958 1.0587 0.044 Uiso 1 calc . .
C64 C 0.34461(18) 0.32097(9) 1.10184(7) 0.0529(6) Uani 1 d . .
H64A H 0.4029 0.333 1.1053 0.079 Uiso 1 calc . .
H64B H 0.3434 0.2971 1.1179 0.079 Uiso 1 calc . .
H64C H 0.3021 0.341 1.1083 0.079 Uiso 1 calc . .
C65 C 0.38396(16) 0.27582(8) 1.05048(7) 0.0455(5) Uani 1 d . .
H65A H 0.3674 0.268 1.0246 0.068 Uiso 1 calc . .
H65B H 0.3813 0.2519 1.0664 0.068 Uiso 1 calc . .
H65C H 0.4433 0.2867 1.0534 0.068 Uiso 1 calc . .
C66 C 0.15436(14) 0.41446(7) 0.97742(6) 0.0369(4) Uani 1 d . .
H66 H 0.1049 0.3976 0.9842 0.044 Uiso 1 calc . .
C67 C 0.14002(18) 0.45828(8) 0.99005(7) 0.0516(6) Uani 1 d . .
H67A H 0.1431 0.459 1.0171 0.077 Uiso 1 calc . .
H67B H 0.0827 0.4678 0.979 0.077 Uiso 1 calc . .
H67C H 0.1852 0.476 0.9821 0.077 Uiso 1 calc . .
C68 C 0.15151(17) 0.41327(8) 0.93524(6) 0.0465(5) Uani 1 d . .
H68A H 0.1969 0.4311 0.9277 0.07 Uiso 1 calc . .
H68B H 0.0944 0.4226 0.9238 0.07 Uiso 1 calc . .
H68C H 0.1614 0.3853 0.9273 0.07 Uiso 1 calc . .
C69 C 0.07526(19) 0.39102(11) 1.05998(9) 0.0680(9) Uani 1 d . .
H69A H 0.046 0.4079 1.04 0.102 Uiso 1 calc . .
H69B H 0.1333 0.4021 1.068 0.102 Uiso 1 calc . .
H69C H 0.041 0.391 1.0809 0.102 Uiso 1 calc . .
C70 C 0.10411(18) 0.30490(13) 1.08496(7) 0.0703(10) Uani 1 d . .
H70A H 0.0523 0.3052 1.0979 0.105 Uiso 1 calc . .
H70B H 0.1542 0.315 1.1015 0.105 Uiso 1 calc . .
H70C H 0.1156 0.277 1.0774 0.105 Uiso 1 calc . .
C71 C -0.06049(16) 0.34635(8) 0.94619(8) 0.0503(6) Uani 1 d . .
H71A H -0.0982 0.3665 0.9562 0.075 Uiso 1 calc . .
H71B H -0.0896 0.3357 0.9227 0.075 Uiso 1 calc . .
H71C H -0.0056 0.3593 0.9419 0.075 Uiso 1 calc . .
C72 C -0.13898(13) 0.27406(8) 0.98244(7) 0.0458(5) Uani 1 d . .
H72A H -0.128 0.2532 1.0017 0.069 Uiso 1 calc . .
H72B H -0.1569 0.261 0.9585 0.069 Uiso 1 calc . .
H72C H -0.1853 0.2923 0.9885 0.069 Uiso 1 calc . .
C73 C 0.03225(11) 0.23265(6) 0.95774(5) 0.0296(4) Uani 1 d . .
C74 C 0.02580(12) 0.20169(7) 0.98447(6) 0.0364(4) Uani 1 d . .
C75 C 0.01121(14) 0.16150(8) 0.97289(7) 0.0460(6) Uani 1 d . .
H75 H 0.0064 0.1409 0.9909 0.055 Uiso 1 calc . .
C76 C 0.00364(14) 0.15093(7) 0.93591(8) 0.0484(6) Uani 1 d . .
H76 H -0.0068 0.1235 0.9285 0.058 Uiso 1 calc . .
C77 C 0.01140(13) 0.18082(7) 0.90969(7) 0.0416(5) Uani 1 d . .
H77 H 0.0074 0.1735 0.8843 0.05 Uiso 1 calc . .
C78 C 0.02493(12) 0.22161(7) 0.91981(6) 0.0327(4) Uani 1 d . .
C79 C 0.03849(14) 0.21102(9) 1.02568(6) 0.0447(5) Uani 1 d . .
H79 H 0.0294 0.2409 1.0288 0.054 Uiso 1 calc . .
C80 C -0.02488(17) 0.18844(12) 1.04754(8) 0.0653(9) Uani 1 d . .
H80A H -0.0844 0.1921 1.0353 0.098 Uiso 1 calc . .
H80B H -0.0205 0.1994 1.0728 0.098 Uiso 1 calc . .
H80C H -0.0104 0.1594 1.0485 0.098 Uiso 1 calc . .
C81 C 0.13282(15) 0.20087(10) 1.04178(7) 0.0533(7) Uani 1 d . .
H81A H 0.1434 0.1717 1.0389 0.08 Uiso 1 calc . .
H81B H 0.1418 0.208 1.0681 0.08 Uiso 1 calc . .
H81C H 0.1733 0.2164 1.0285 0.08 Uiso 1 calc . .
C82 C 0.02454(12) 0.25319(7) 0.88938(5) 0.0338(4) Uani 1 d . .
H82 H 0.0458 0.2794 0.9011 0.041 Uiso 1 calc . .
C83 C -0.06902(14) 0.25981(8) 0.87122(6) 0.0442(5) Uani 1 d . .
H83A H -0.091 0.2346 0.859 0.066 Uiso 1 calc . .
H83B H -0.07 0.2816 0.8528 0.066 Uiso 1 calc . .
H83C H -0.1058 0.2674 0.8902 0.066 Uiso 1 calc . .
C84 C 0.08347(15) 0.24232(9) 0.86005(7) 0.0461(5) Uani 1 d . .
H84A H 0.1442 0.2419 0.8714 0.069 Uiso 1 calc . .
H84B H 0.0765 0.2627 0.8402 0.069 Uiso 1 calc . .
H84C H 0.0675 0.2154 0.8497 0.069 Uiso 1 calc . .
C85 C 0.34923(13) 0.11044(6) 0.94489(6) 0.0316(4) Uani 1 d . .
C86 C 0.32015(14) 0.10030(6) 0.97923(6) 0.0344(4) Uani 1 d . .
C87 C 0.23638(15) 0.08506(7) 0.97961(7) 0.0413(5) Uani 1 d . .
H87 H 0.2176 0.0778 1.0026 0.05 Uiso 1 calc . .
C88 C 0.17975(15) 0.08018(7) 0.94756(7) 0.0455(5) Uani 1 d . .
H88 H 0.1226 0.0701 0.9485 0.055 Uiso 1 calc . .
C89 C 0.20768(16) 0.09030(7) 0.91406(7) 0.0460(5) Uani 1 d . .
H89 H 0.1689 0.087 0.8919 0.055 Uiso 1 calc . .
C90 C 0.29126(15) 0.10516(6) 0.91194(6) 0.0375(4) Uani 1 d . .
C91 C 0.37617(16) 0.10704(7) 1.01606(6) 0.0429(5) Uani 1 d . .
H91 H 0.4376 0.1111 1.011 0.051 Uiso 1 calc . .
C92 C 0.34717(18) 0.14549(9) 1.03461(7) 0.0543(6) Uani 1 d . .
H92A H 0.3523 0.1689 1.0183 0.081 Uiso 1 calc . .
H92B H 0.3841 0.1498 1.0581 0.081 Uiso 1 calc . .
H92C H 0.2865 0.1425 1.0393 0.081 Uiso 1 calc . .
C93 C 0.3741(2) 0.07028(10) 1.04225(8) 0.0664(8) Uani 1 d . .
H93A H 0.3176 0.0692 1.0518 0.1 Uiso 1 calc . .
H93B H 0.4205 0.0731 1.063 0.1 Uiso 1 calc . .
H93C H 0.3829 0.0452 1.0287 0.1 Uiso 1 calc . .
C94 C 0.31740(19) 0.11356(8) 0.87377(7) 0.0493(6) Uani 1 d . .
H94 H 0.3762 0.1266 0.8771 0.059 Uiso 1 calc . .
C95 C 0.3249(3) 0.07320(10) 0.85319(9) 0.0784(11) Uani 1 d . .
H95A H 0.371 0.0566 0.8666 0.118 Uiso 1 calc . .
H95B H 0.3391 0.0787 0.8281 0.118 Uiso 1 calc . .
H95C H 0.2695 0.0586 0.8517 0.118 Uiso 1 calc . .
C96 C 0.2547(2) 0.14255(10) 0.85100(8) 0.0642(8) Uani 1 d . .
H96A H 0.196 0.1309 0.8481 0.096 Uiso 1 calc . .
H96B H 0.2738 0.1466 0.8265 0.096 Uiso 1 calc . .
H96C H 0.2541 0.1688 0.8638 0.096 Uiso 1 calc . .
C99 C 0.73553(18) 0.17632(12) 0.99346(13) 0.0886(14) Uani 1 d . .
H99A H 0.7604 0.1623 1.0161 0.133 Uiso 1 calc . .
H99B H 0.7456 0.2057 0.9963 0.133 Uiso 1 calc . .
H99C H 0.7632 0.1663 0.9724 0.133 Uiso 1 calc . .
C100 C 0.5689(2) 0.17789(11) 1.02870(9) 0.0701(9) Uani 1 d . .
H10A H 0.506 0.182 1.0229 0.105 Uiso 1 calc . .
H10B H 0.5955 0.2027 1.04 0.105 Uiso 1 calc . .
H10C H 0.5799 0.1551 1.046 0.105 Uiso 1 calc . .
C101 C 0.60717(11) 0.22609(6) 0.93168(6) 0.0315(4) Uani 1 d . .
C102 C 0.59717(12) 0.26659(6) 0.94340(6) 0.0316(4) Uani 1 d . .
C103 C 0.63880(12) 0.29809(6) 0.92655(6) 0.0341(4) Uani 1 d . .
H103 H 0.6326 0.3252 0.9349 0.041 Uiso 1 calc . .
C104 C 0.68838(13) 0.29099(7) 0.89832(6) 0.0375(4) Uani 1 d . .
H104 H 0.7155 0.3128 0.887 0.045 Uiso 1 calc . .
C105 C 0.69788(13) 0.25127(7) 0.88672(7) 0.0389(5) Uani 1 d . .
H105 H 0.7314 0.2461 0.867 0.047 Uiso 1 calc . .
C106 C 0.65955(12) 0.21866(6) 0.90313(7) 0.0374(4) Uani 1 d . .
C107 C 0.54521(13) 0.27748(6) 0.97481(6) 0.0352(4) Uani 1 d . .
H107 H 0.5144 0.2525 0.9819 0.042 Uiso 1 calc . .
C108 C 0.60659(17) 0.29162(11) 1.00838(7) 0.0574(7) Uani 1 d . .
H10D H 0.6501 0.2704 1.0154 0.086 Uiso 1 calc . .
H10E H 0.5732 0.2968 1.0291 0.086 Uiso 1 calc . .
H10F H 0.636 0.3167 1.0022 0.086 Uiso 1 calc . .
C109 C 0.47691(13) 0.31009(6) 0.96289(7) 0.0380(4) Uani 1 d . .
H10G H 0.4416 0.315 0.983 0.057 Uiso 1 calc . .
H10H H 0.4393 0.3008 0.9409 0.057 Uiso 1 calc . .
H10I H 0.5061 0.3354 0.9572 0.057 Uiso 1 calc . .
C110 C 0.67667(16) 0.17603(8) 0.88986(9) 0.0541(7) Uani 1 d . .
H110 H 0.6492 0.1562 0.9058 0.065 Uiso 1 calc . .
C111 C 0.7761(2) 0.16677(11) 0.89305(13) 0.0826(11) Uani 1 d . .
H11D H 0.8019 0.1818 0.8738 0.124 Uiso 1 calc . .
H11E H 0.7849 0.1375 0.8898 0.124 Uiso 1 calc . .
H11F H 0.804 0.1752 0.9175 0.124 Uiso 1 calc . .
C112 C 0.6368(2) 0.16989(11) 0.84986(11) 0.0717(9) Uani 1 d . .
H11G H 0.5745 0.176 0.8476 0.108 Uiso 1 calc . .
H11H H 0.6451 0.1416 0.8426 0.108 Uiso 1 calc . .
H11I H 0.6652 0.1881 0.8337 0.108 Uiso 1 calc . .
C113 C 0.3727(2) 0.16600(12) 0.71703(10) 0.0777(10) Uani 1 d . .
H11J H 0.3993 0.1419 0.7065 0.093 Uiso 1 calc . .
H11K H 0.3769 0.1891 0.6999 0.093 Uiso 1 calc . .
C114 C 0.2777(2) 0.15720(12) 0.71968(13) 0.0847(12) Uani 1 d . .
H11L H 0.2497 0.1474 0.6954 0.102 Uiso 1 calc . .
H11M H 0.2734 0.1352 0.738 0.102 Uiso 1 calc . .
C115 C 0.4361(3) 0.14057(12) 0.77657(11) 0.0839(10) Uani 1 d . .
H11N H 0.4686 0.12 0.7644 0.126 Uiso 1 calc . .
H11O H 0.3801 0.1292 0.7814 0.126 Uiso 1 calc . .
H11P H 0.4697 0.1486 0.8 0.126 Uiso 1 calc . .
C116 C 0.5050(2) 0.19401(13) 0.74774(13) 0.0872(11) Uani 1 d . .
H11Q H 0.5348 0.2026 0.7718 0.131 Uiso 1 calc . .
H11R H 0.4956 0.2177 0.7314 0.131 Uiso 1 calc . .
H11S H 0.5409 0.174 0.7367 0.131 Uiso 1 calc . .
C117 C 0.1499(3) 0.18132(19) 0.74456(17) 0.1168(18) Uani 1 d . .
H11T H 0.1209 0.2057 0.7525 0.175 Uiso 1 calc . .
H11U H 0.1626 0.1628 0.7656 0.175 Uiso 1 calc . .
H11V H 0.1117 0.1677 0.7249 0.175 Uiso 1 calc . .
C118 C 0.2118(3) 0.22090(13) 0.69970(10) 0.0817(10) Uani 1 d . .
H11W H 0.2657 0.2279 0.6896 0.123 Uiso 1 calc . .
H11X H 0.1853 0.2457 0.7083 0.123 Uiso 1 calc . .
H11Y H 0.1713 0.208 0.6804 0.123 Uiso 1 calc . .
Si7 Si 0.5279(6) 0.0951(2) 0.9553(4) 0.0351(14) Uani 0.38(4) d A 1
C97 C 0.5686(12) 0.0808(6) 0.9119(6) 0.056(3) Uani 0.38(4) d A 1
H97A H 0.5564 0.1027 0.8938 0.084 Uiso 0.38(4) calc A 1
H97B H 0.5396 0.0558 0.9023 0.084 Uiso 0.38(4) calc A 1
H97C H 0.6315 0.0761 0.9165 0.084 Uiso 0.38(4) calc A 1
C98 C 0.5055(14) 0.0457(5) 0.9778(7) 0.057(4) Uani 0.38(4) d A 1
H98A H 0.55 0.0257 0.9732 0.086 Uiso 0.38(4) calc A 1
H98B H 0.448 0.0356 0.9676 0.086 Uiso 0.38(4) calc A 1
H98C H 0.5069 0.0498 1.0046 0.086 Uiso 0.38(4) calc A 1
Si7A Si 0.5209(3) 0.09467(15) 0.9432(5) 0.0486(14) Uani 0.62(4) d A 2
C97A C 0.5550(8) 0.0874(3) 0.8961(6) 0.067(3) Uani 0.62(4) d A 2
H97D H 0.5263 0.0633 0.8845 0.1 Uiso 0.62(4) calc A 2
H97E H 0.6183 0.0839 0.8983 0.1 Uiso 0.62(4) calc A 2
H97F H 0.5384 0.1114 0.8808 0.1 Uiso 0.62(4) calc A 2
C98A C 0.5018(9) 0.0430(4) 0.9610(7) 0.079(4) Uani 0.62(4) d A 2
H98D H 0.5062 0.0438 0.9881 0.119 Uiso 0.62(4) calc A 2
H98E H 0.5454 0.0242 0.9534 0.119 Uiso 0.62(4) calc A 2
H98F H 0.4435 0.0337 0.9509 0.119 Uiso 0.62(4) calc A 2
O1A O 0.46804(9) 0.37144(4) 0.86377(4) 0.0292(3) Uani 1 d . .
O2A O 0.48726(8) 0.43961(4) 0.79173(4) 0.0276(3) Uani 1 d . .
O3A O 0.34186(8) 0.40823(4) 0.75103(4) 0.0296(3) Uani 1 d . .
O4A O 0.38622(9) 0.31808(4) 0.80647(4) 0.0317(3) Uani 1 d . .
O5A O 0.23957(9) 0.29967(5) 0.75928(4) 0.0352(3) Uani 1 d . .
O6A O 0.25175(9) 0.32752(4) 0.90771(4) 0.0312(3) Uani 1 d . .
O7A O 0.23471(8) 0.25375(4) 0.97520(3) 0.0265(2) Uani 1 d . .
O8A O 0.36109(8) 0.20692(4) 0.95008(4) 0.0267(2) Uani 1 d . .
O9A O 0.31048(9) 0.26130(4) 0.86409(4) 0.0321(3) Uani 1 d . .
O10A O 0.43952(9) 0.20812(4) 0.85133(4) 0.0348(3) Uani 1 d . .
C1A C 0.49287(11) 0.39574(5) 0.84064(5) 0.0251(3) Uani 1 d . .
C2A C 0.44954(11) 0.40383(6) 0.80304(5) 0.0247(3) Uani 1 d . .
C3A C 0.38064(11) 0.38609(6) 0.78041(5) 0.0257(3) Uani 1 d . .
C4A C 0.35004(11) 0.34457(6) 0.78380(5) 0.0260(3) Uani 1 d . .
C5A C 0.27284(11) 0.33480(6) 0.75729(5) 0.0277(4) Uani 1 d . .
C6A C 0.22871(11) 0.30372(6) 0.93159(5) 0.0261(3) Uani 1 d . .
C7A C 0.26577(11) 0.26352(6) 0.94202(5) 0.0246(3) Uani 1 d . .
C8A C 0.32481(11) 0.23765(5) 0.92780(5) 0.0249(3) Uani 1 d . .
C9A C 0.34660(11) 0.23829(6) 0.88984(5) 0.0263(3) Uani 1 d . .
C10A C 0.41473(12) 0.20872(5) 0.88331(5) 0.0274(4) Uani 1 d . .



#----------------------------------------------------------------------------#
#                   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 SiMe2 groups is disordered and was modelled over two positions. 
 In addition, the asymmetric unit contains 2 molecules of toluene and 2.5 
 molecules of TMEDA that were poorly defined. These were 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  0.000 -0.004 -0.001      6381       688 ' '
   2  0.495  0.023  0.840         4         0 ' '
   3  0.495  0.476  0.340         5         0 ' '
   4  0.505  0.523  0.660         4         0 ' '
   5  0.505  0.976  0.160         4         0 ' '
_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
K1 O2A 2.6230(14) . ?
K1 O3A 2.6786(13) . ?
K1 C3A 3.0136(17) . ?
K1 C2A 3.0645(18) . ?
K1 C31 3.123(2) . ?
K1 C32 3.153(2) . ?
K1 C30 3.154(2) . ?
K1 C2 3.154(2) . ?
K1 C3 3.157(2) . ?
K1 C33 3.180(3) . ?
K1 C29 3.207(2) . ?
K1 C34 3.215(2) . ?
K2 O6A 2.6248(15) . ?
K2 O1A 2.6395(14) . ?
K2 C61 3.293(2) . ?
K2 C19 3.465(2) . ?
K2 K4 4.1813(6) . ?
K2 K3 4.2213(6) . ?
K3 O4A 2.5223(14) . ?
K3 O1A 2.6736(14) . ?
K3 O10A 2.8047(15) . ?
K3 O9A 2.8611(14) . ?
K3 C9A 3.0085(18) . ?
K3 C10A 3.0328(18) . ?
K3 C103 3.170(2) . ?
K3 C104 3.287(2) . ?
K3 C102 3.363(2) . ?
K3 K5 3.6589(6) . ?
K3 K4 4.1804(6) . ?
K4 O9A 2.5070(14) . ?
K4 O6A 2.6848(14) . ?
K4 O5A 2.8362(15) . ?
K4 O4A 2.8691(14) . ?
K4 C4A 3.0017(18) . ?
K4 C5A 3.0482(18) . ?
K4 C47 3.134(2) . ?
K4 C48 3.248(2) . ?
K4 C46 3.320(2) . ?
K4 C49 3.532(2) . ?
K4 K5 3.6296(6) . ?
K5 O5A 2.7027(16) . ?
K5 O10A 2.7226(16) . ?
K5 O4A 2.8030(15) . ?
K5 O9A 2.8093(14) . ?
K5 N9 2.901(2) . ?
K5 N10 2.963(3) . ?
K5 C5A 3.525(2) . ?
K5 C10A 3.536(2) . ?
K6 O7A 2.6488(14) . ?
K6 O8A 2.6718(13) . ?
K6 C8A 3.0234(18) . ?
K6 C7A 3.0810(18) . ?
K6 C86 3.138(2) . ?
K6 C87 3.145(2) . ?
K6 C75 3.146(2) . ?
K6 C74 3.155(2) . ?
K6 C85 3.200(2) . ?
K6 C88 3.204(2) . ?
K6 C76 3.212(2) . ?
K6 C73 3.2339(19) . ?
Si1 O1 1.6410(16) . ?
Si1 N1 1.7254(16) . ?
Si1 C14 1.852(2) . ?
Si1 C13 1.866(2) . ?
Si2 O1 1.6373(16) . ?
Si2 N2 1.7315(16) . ?
Si2 C15 1.851(3) . ?
Si2 C16 1.870(2) . ?
Si3 O2 1.6504(19) . ?
Si3 N3 1.7287(16) . ?
Si3 C42 1.856(3) . ?
Si3 C41 1.859(3) . ?
Si4 O2 1.6512(18) . ?
Si4 N4 1.7224(17) . ?
Si4 C44 1.860(2) . ?
Si4 C43 1.865(3) . ?
Si5 O3 1.6338(16) . ?
Si5 N5 1.7328(16) . ?
Si5 C69 1.857(3) . ?
Si5 C70 1.867(3) . ?
Si6 O3 1.6417(16) . ?
Si6 N6 1.7196(17) . ?
Si6 C72 1.858(2) . ?
Si6 C71 1.860(3) . ?
Si8 O4 1.645(2) . ?
Si8 N7 1.7233(18) . ?
Si8 C99 1.855(3) . ?
Si8 C100 1.868(4) . ?
Al1 O2A 1.8203(14) . ?
Al1 N2 1.8409(17) . ?
Al1 N1 1.8476(16) . ?
Al1 C1A 2.0499(19) . ?
Al1 C2A 2.4158(18) . ?
Al2 O3A 1.8073(14) . ?
Al2 N3 1.8582(17) . ?
Al2 N4 1.8590(16) . ?
Al2 C5A 2.005(2) . ?
Al3 O7A 1.8199(14) . ?
Al3 N5 1.8447(17) . ?
Al3 N6 1.8496(16) . ?
Al3 C6A 2.0512(19) . ?
Al3 C7A 2.4182(18) . ?
Al4 O8A 1.8046(14) . 6(
Al4 N7 1.8575(17) . ?
Al4 N8 1.8616(17) . ?
Al4 C10A 2.005(2) . ?
O4 Si7 1.483(12) . ?
O4 Si7A 1.778(12) . ?
N1 C1 1.425(2) . ?
N2 C17 1.437(2) . ?
N3 C29 1.424(2) . ?
N4 C45 1.434(2) . ?
N5 C57 1.438(2) . ?
N6 C73 1.427(3) . ?
N7 C101 1.432(2) . ?
N8 C85 1.427(2) . ?
N8 Si7A 1.702(5) . ?
N8 Si7 1.784(11) . ?
N9 C115 1.447(5) . ?
N9 C113 1.458(4) . ?
N9 C116 1.458(4) . ?
N10 C118 1.456(5) . ?
N10 C114 1.457(4) . ?
N10 C117 1.462(5) . ?
C1 C6 1.416(3) . ?
C1 C2 1.419(3) . ?
C2 C3 1.396(3) . ?
C2 C7 1.515(3) . ?
C3 C4 1.380(4) . ?
C3 H3 0.95 . ?
C4 C5 1.385(3) . ?
C4 H4 0.95 . ?
C5 C6 1.397(3) . ?
C5 H5 0.95 . ?
C6 C10 1.524(3) . ?
C7 C9 1.531(3) . ?
C7 C8 1.543(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 1.532(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 1.412(3) . ?
C17 C18 1.416(3) . ?
C18 C19 1.390(3) . ?
C18 C23 1.521(3) . ?
C19 C20 1.386(4) . ?
C19 H19 0.95 . ?
C20 C21 1.383(4) . ?
C20 H20 0.95 . ?
C21 C22 1.397(3) . ?
C21 H21 0.95 . ?
C22 C26 1.519(3) . ?
C23 C24 1.531(3) . ?
C23 C25 1.537(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 1.525(4) . ?
C26 C28 1.538(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 C30 1.407(4) . ?
C29 C34 1.415(4) . ?
C30 C31 1.402(3) . ?
C30 C35 1.510(4) . ?
C31 C32 1.378(5) . ?
C31 H31 0.95 . ?
C32 C33 1.374(5) . ?
C32 H32 0.95 . ?
C33 C34 1.403(3) . ?
C33 H33 0.95 . ?
C34 C38 1.512(4) . ?
C35 C36 1.532(5) . ?
C35 C37 1.540(4) . ?
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(4) . ?
C38 C39 1.540(4) . ?
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 1.412(3) . ?
C45 C50 1.416(3) . ?
C46 C47 1.397(3) . ?
C46 C51 1.515(3) . ?
C47 C48 1.376(3) . ?
C47 H47 0.95 . ?
C48 C49 1.384(3) . ?
C48 H48 0.95 . ?
C49 C50 1.398(3) . ?
C49 H49 0.95 . ?
C50 C54 1.524(3) . ?
C51 C53 1.530(3) . ?
C51 C52 1.533(3) . ?
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 1.519(4) . ?
C54 C56 1.553(3) . ?
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 C62 1.415(3) . ?
C57 C58 1.420(3) . ?
C58 C59 1.402(3) . ?
C58 C63 1.515(3) . ?
C59 C60 1.376(3) . ?
C59 H59 0.95 . ?
C60 C61 1.384(3) . ?
C60 H60 0.95 . ?
C61 C62 1.398(3) . ?
C61 H61 0.95 . ?
C62 C66 1.516(3) . ?
C63 C65 1.516(3) . ?
C63 C64 1.535(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 1.530(3) . ?
C66 C67 1.536(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 H69A 0.98 . ?
C69 H69B 0.98 . ?
C69 H69C 0.98 . ?
C70 H70A 0.98 . ?
C70 H70B 0.98 . ?
C70 H70C 0.98 . ?
C71 H71A 0.98 . ?
C71 H71B 0.98 . ?
C71 H71C 0.98 . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
C73 C78 1.418(3) . ?
C73 C74 1.419(3) . ?
C74 C75 1.396(4) . ?
C74 C79 1.519(3) . ?
C75 C76 1.381(4) . ?
C75 H75 0.95 . ?
C76 C77 1.384(4) . ?
C76 H76 0.95 . ?
C77 C78 1.399(3) . ?
C77 H77 0.95 . ?
C78 C82 1.517(3) . ?
C79 C80 1.529(3) . ?
C79 C81 1.542(3) . ?
C79 H79 1 . ?
C80 H80A 0.98 . ?
C80 H80B 0.98 . ?
C80 H80C 0.98 . ?
C81 H81A 0.98 . ?
C81 H81B 0.98 . ?
C81 H81C 0.98 . ?
C82 C84 1.529(3) . ?
C82 C83 1.533(3) . ?
C82 H82 1 . ?
C83 H83A 0.98 . ?
C83 H83B 0.98 . ?
C83 H83C 0.98 . ?
C84 H84A 0.98 . ?
C84 H84B 0.98 . ?
C84 H84C 0.98 . ?
C85 C90 1.418(3) . ?
C85 C86 1.419(3) . ?
C86 C87 1.392(3) . ?
C86 C91 1.521(3) . ?
C87 C88 1.380(3) . ?
C87 H87 0.95 . ?
C88 C89 1.383(4) . ?
C88 H88 0.95 . ?
C89 C90 1.394(3) . ?
C89 H89 0.95 . ?
C90 C94 1.518(3) . ?
C91 C92 1.526(4) . ?
C91 C93 1.541(3) . ?
C91 H91 1 . ?
C92 H92A 0.98 . ?
C92 H92B 0.98 . ?
C92 H92C 0.98 . ?
C93 H93A 0.98 . ?
C93 H93B 0.98 . ?
C93 H93C 0.98 . ?
C94 C96 1.530(4) . ?
C94 C95 1.534(4) . ?
C94 H94 1 . ?
C95 H95A 0.98 . ?
C95 H95B 0.98 . ?
C95 H95C 0.98 . ?
C96 H96A 0.98 . ?
C96 H96B 0.98 . ?
C96 H96C 0.98 . ?
C99 H99A 0.98 . ?
C99 H99B 0.98 . ?
C99 H99C 0.98 . ?
C100 H10A 0.98 . ?
C100 H10B 0.98 . ?
C100 H10C 0.98 . ?
C101 C102 1.412(3) . ?
C101 C106 1.415(3) . ?
C102 C103 1.400(3) . ?
C102 C107 1.519(3) . ?
C103 C104 1.375(3) . ?
C103 H103 0.95 . ?
C104 C105 1.385(3) . ?
C104 H104 0.95 . ?
C105 C106 1.394(3) . ?
C105 H105 0.95 . ?
C106 C110 1.515(3) . ?
C107 C108 1.525(3) . ?
C107 C109 1.531(3) . ?
C107 H107 1 . ?
C108 H10D 0.98 . ?
C108 H10E 0.98 . ?
C108 H10F 0.98 . ?
C109 H10G 0.98 . ?
C109 H10H 0.98 . ?
C109 H10I 0.98 . ?
C110 C112 1.523(5) . ?
C110 C111 1.560(4) . ?
C110 H110 1 . ?
C111 H11D 0.98 . ?
C111 H11E 0.98 . ?
C111 H11F 0.98 . ?
C112 H11G 0.98 . ?
C112 H11H 0.98 . ?
C112 H11I 0.98 . ?
C113 C114 1.514(5) . ?
C113 H11J 0.99 . ?
C113 H11K 0.99 . ?
C114 H11L 0.99 . ?
C114 H11M 0.99 . ?
C115 H11N 0.98 . ?
C115 H11O 0.98 . ?
C115 H11P 0.98 . ?
C116 H11Q 0.98 . ?
C116 H11R 0.98 . ?
C116 H11S 0.98 . ?
C117 H11T 0.98 . ?
C117 H11U 0.98 . ?
C117 H11V 0.98 . ?
C118 H11W 0.98 . ?
C118 H11X 0.98 . ?
C118 H11Y 0.98 . ?
Si7 C97 1.829(14) . ?
Si7 C98 1.872(17) . ?
C97 H97A 0.98 . ?
C97 H97B 0.98 . ?
C97 H97C 0.98 . ?
C98 H98A 0.98 . ?
C98 H98B 0.98 . ?
C98 H98C 0.98 . ?
Si7A C98A 1.854(13) . ?
Si7A C97A 1.868(10) . ?
C97A H97D 0.98 . ?
C97A H97E 0.98 . ?
C97A H97F 0.98 . ?
C98A H98D 0.98 . ?
C98A H98E 0.98 . ?
C98A H98F 0.98 . ?
O1A C1A 1.254(2) . ?
O2A C2A 1.397(2) . ?
O3A C3A 1.369(2) . ?
O4A C4A 1.280(2) . ?
O5A C5A 1.270(3) . ?
O6A C6A 1.253(2) . ?
O7A C7A 1.391(2) . ?
O8A C8A 1.371(2) . ?
O9A C9A 1.278(2) . ?
O10A C10A 1.269(2) . ?
C1A C2A 1.472(2) . ?
C2A C3A 1.393(3) . ?
C3A C4A 1.454(3) . ?
C4A C5A 1.477(2) . ?
C6A C7A 1.471(3) . ?
C7A C8A 1.394(3) . ?
C8A C9A 1.461(3) . ?
C9A C10A 1.475(2) . ?

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
O2A K1 O3A 62.24(4) . . ?
O2A K1 C3A 50.10(5) . . ?
O3A K1 C3A 27.03(4) . . ?
O2A K1 C2A 27.03(4) . . ?
O3A K1 C2A 48.13(4) . . ?
C3A K1 C2A 26.49(5) . . ?
O2A K1 C31 139.73(8) . . ?
O3A K1 C31 102.54(5) . . ?
C3A K1 C31 128.34(6) . . ?
C2A K1 C31 148.97(6) . . ?
O2A K1 C32 164.52(8) . . ?
O3A K1 C32 116.34(5) . . ?
C3A K1 C32 135.59(6) . . ?
C2A K1 C32 162.02(6) . . ?
C31 K1 C32 25.36(9) . . ?
O2A K1 C30 123.68(6) . . ?
O3A K1 C30 76.74(5) . . ?
C3A K1 C30 102.77(5) . . ?
C2A K1 C30 123.87(5) . . ?
C31 K1 C30 25.80(6) . . ?
C32 K1 C30 45.25(7) . . ?
O2A K1 C2 79.10(5) . . ?
O3A K1 C2 141.32(5) . . ?
C3A K1 C2 122.83(5) . . ?
C2A K1 C2 96.77(5) . . ?
C31 K1 C2 106.67(6) . . ?
C32 K1 C2 100.57(6) . . ?
C30 K1 C2 129.43(6) . . ?
O2A K1 C3 104.64(5) . . ?
O3A K1 C3 166.88(6) . . ?
C3A K1 C3 144.13(5) . . ?
C2A K1 C3 120.14(5) . . ?
C31 K1 C3 87.53(6) . . ?
C32 K1 C3 76.20(6) . . ?
C30 K1 C3 113.06(6) . . ?
C2 K1 C3 25.56(6) . . ?
O2A K1 C33 164.54(6) . . ?
O3A K1 C33 103.15(6) . . ?
C3A K1 C33 114.60(7) . . ?
C2A K1 C33 139.00(7) . . ?
C31 K1 C33 44.19(9) . . ?
C32 K1 C33 25.06(9) . . ?
C30 K1 C33 52.03(8) . . ?
C2 K1 C33 115.44(6) . . ?
C3 K1 C33 89.92(6) . . ?
O2A K1 C29 123.72(5) . . ?
O3A K1 C29 63.74(5) . . ?
C3A K1 C29 85.47(5) . . ?
C2A K1 C29 110.97(5) . . ?
C31 K1 C29 45.08(6) . . ?
C32 K1 C29 52.61(6) . . ?
C30 K1 C29 25.54(7) . . ?
C2 K1 C29 151.46(5) . . ?
C3 K1 C29 128.73(6) . . ?
C33 K1 C29 44.75(6) . . ?
O2A K1 C34 139.61(5) . . ?
O3A K1 C34 77.82(5) . . ?
C3A K1 C34 91.22(5) . . ?
C2A K1 C34 117.31(5) . . ?
C31 K1 C34 52.03(8) . . ?
C32 K1 C34 44.79(7) . . ?
C30 K1 C34 44.82(7) . . ?
C2 K1 C34 140.68(6) . . ?
C3 K1 C34 115.24(6) . . ?
C33 K1 C34 25.35(6) . . ?
C29 K1 C34 25.46(6) . . ?
O6A K2 O1A 103.82(4) . . ?
O6A K2 C61 95.50(5) . . ?
O1A K2 C61 158.16(5) . . ?
O6A K2 C19 156.76(5) . . ?
O1A K2 C19 95.29(5) . . ?
C61 K2 C19 68.80(5) . . ?
O6A K2 K4 38.56(3) . . ?
O1A K2 K4 72.82(3) . . ?
C61 K2 K4 128.91(4) . . ?
C19 K2 K4 142.33(5) . . ?
O6A K2 K3 74.25(3) . . ?
O1A K2 K3 37.67(3) . . ?
C61 K2 K3 145.23(4) . . ?
C19 K2 K3 128.38(4) . . ?
K4 K2 K3 59.669(10) . . ?
O4A K3 O1A 67.64(4) . . ?
O4A K3 O10A 97.48(5) . . ?
O1A K3 O10A 160.51(4) . . ?
O4A K3 O9A 71.01(4) . . ?
O1A K3 O9A 104.09(4) . . ?
O10A K3 O9A 57.76(4) . . ?
O4A K3 C9A 95.64(5) . . ?
O1A K3 C9A 119.07(5) . . ?
O10A K3 C9A 47.47(4) . . ?
O9A K3 C9A 24.99(5) . . ?
O4A K3 C10A 109.31(5) . . ?
O1A K3 C10A 146.82(5) . . ?
O10A K3 C10A 24.72(5) . . ?
O9A K3 C10A 48.14(4) . . ?
C9A K3 C10A 28.26(5) . . ?
O4A K3 C103 152.78(5) . . ?
O1A K3 C103 87.77(5) . . ?
O10A K3 C103 108.94(5) . . ?
O9A K3 C103 128.98(5) . . ?
C9A K3 C103 106.88(5) . . ?
C10A K3 C103 97.64(5) . . ?
O4A K3 C104 140.84(5) . . ?
O1A K3 C104 93.93(5) . . ?
O10A K3 C104 105.43(5) . . ?
O9A K3 C104 148.11(5) . . ?
C9A K3 C104 123.26(5) . . ?
C10A K3 C104 104.50(5) . . ?
C103 K3 C104 24.51(6) . . ?
O4A K3 C102 169.71(5) . . ?
O1A K3 C102 104.11(5) . . ?
O10A K3 C102 89.07(5) . . ?
O9A K3 C102 106.39(4) . . ?
C9A K3 C102 82.92(5) . . ?
C10A K3 C102 73.94(5) . . ?
C103 K3 C102 24.52(5) . . ?
C104 K3 C102 42.80(5) . . ?
O4A K3 K5 49.89(3) . . ?
O1A K3 K5 116.35(3) . . ?
O10A K3 K5 47.59(3) . . ?
O9A K3 K5 49.20(3) . . ?
C9A K3 K5 63.39(4) . . ?
C10A K3 K5 62.98(4) . . ?
C103 K3 K5 155.86(4) . . ?
C104 K3 K5 141.47(4) . . ?
C102 K3 K5 136.07(4) . . ?
O4A K3 K4 42.27(3) . . ?
O1A K3 K4 72.57(3) . . ?
O10A K3 K4 87.96(3) . . ?
O9A K3 K4 35.90(3) . . ?
C9A K3 K4 59.86(4) . . ?
C10A K3 K4 83.79(4) . . ?
C103 K3 K4 142.13(4) . . ?
C104 K3 K4 163.82(4) . . ?
C102 K3 K4 130.68(4) . . ?
K5 K3 K4 54.672(11) . . ?
O4A K3 K2 82.10(4) . . ?
O1A K3 K2 37.11(3) . . ?
O10A K3 K2 131.83(3) . . ?
O9A K3 K2 77.34(3) . . ?
C9A K3 K2 84.47(4) . . ?
C10A K3 K2 110.48(4) . . ?
C103 K3 K2 85.01(4) . . ?
C104 K3 K2 104.17(4) . . ?
C102 K3 K2 87.62(4) . . ?
K5 K3 K2 114.358(14) . . ?
K4 K3 K2 59.690(10) . . ?
O9A K4 O6A 67.92(4) . . ?
O9A K4 O5A 98.01(5) . . ?
O6A K4 O5A 162.59(4) . . ?
O9A K4 O4A 71.08(4) . . ?
O6A K4 O4A 106.72(4) . . ?
O5A K4 O4A 57.44(4) . . ?
O9A K4 C4A 95.86(5) . . ?
O6A K4 C4A 121.46(5) . . ?
O5A K4 C4A 47.39(4) . . ?
O4A K4 C4A 25.06(4) . . ?
O9A K4 C5A 109.64(5) . . ?
O6A K4 C5A 149.11(5) . . ?
O5A K4 C5A 24.58(5) . . ?
O4A K4 C5A 47.99(4) . . ?
C4A K4 C5A 28.24(5) . . ?
O9A K4 C47 151.32(5) . . ?
O6A K4 C47 85.40(5) . . ?
O5A K4 C47 110.02(5) . . ?
O4A K4 C47 129.47(5) . . ?
C4A K4 C47 107.39(5) . . ?
C5A K4 C47 98.63(5) . . ?
O9A K4 C48 139.71(5) . . ?
O6A K4 C48 90.65(5) . . ?
O5A K4 C48 106.75(5) . . ?
O4A K4 C48 149.21(5) . . ?
C4A K4 C48 124.30(5) . . ?
C5A K4 C48 105.84(5) . . ?
C47 K4 C48 24.82(6) . . ?
O9A K4 C46 168.79(5) . . ?
O6A K4 C46 102.95(5) . . ?
O5A K4 C46 89.65(5) . . ?
O4A K4 C46 106.86(5) . . ?
C4A K4 C46 83.28(5) . . ?
C5A K4 C46 74.57(5) . . ?
C47 K4 C46 24.77(5) . . ?
C48 K4 C46 43.28(5) . . ?
O9A K4 C49 140.85(5) . . ?
O6A K4 C49 112.57(5) . . ?
O5A K4 C49 84.79(5) . . ?
O4A K4 C49 136.79(5) . . ?
C4A K4 C49 113.38(5) . . ?
C5A K4 C49 88.89(5) . . ?
C47 K4 C49 41.21(6) . . ?
C48 K4 C49 23.08(6) . . ?
C46 K4 C49 47.71(5) . . ?
O9A K4 K5 50.54(3) . . ?
O6A K4 K5 117.80(3) . . ?
O5A K4 K5 47.48(3) . . ?
O4A K4 K5 49.42(3) . . ?
C4A K4 K5 63.80(4) . . ?
C5A K4 K5 63.02(4) . . ?
C47 K4 K5 156.69(4) . . ?
C48 K4 K5 141.74(5) . . ?
C46 K4 K5 136.66(4) . . ?
C49 K4 K5 119.84(4) . . ?
O9A K4 K3 42.01(3) . . ?
O6A K4 K3 74.52(3) . . ?
O5A K4 K3 88.16(3) . . ?
O4A K4 K3 36.25(3) . . ?
C4A K4 K3 60.14(3) . . ?
C5A K4 K3 84.02(3) . . ?
C47 K4 K3 141.48(5) . . ?
C48 K4 K3 162.75(5) . . ?
C46 K4 K3 130.79(4) . . ?
C49 K4 K3 172.77(4) . . ?
K5 K4 K3 55.331(11) . . ?
O5A K5 O10A 148.87(5) . . ?
O5A K5 O4A 59.70(4) . . ?
O10A K5 O4A 93.01(4) . . ?
O5A K5 O9A 94.21(4) . . ?
O10A K5 O9A 59.28(4) . . ?
O4A K5 O9A 68.01(4) . . ?
O5A K5 N9 124.96(7) . . ?
O10A K5 N9 82.67(6) . . ?
O4A K5 N9 127.71(6) . . ?
O9A K5 N9 140.81(7) . . ?
O5A K5 N10 80.31(7) . . ?
O10A K5 N10 129.67(7) . . ?
O4A K5 N10 136.55(7) . . ?
O9A K5 N10 136.22(6) . . ?
N9 K5 N10 61.80(7) . . ?
O5A K5 C5A 18.03(4) . . ?
O10A K5 C5A 135.51(5) . . ?
O4A K5 C5A 42.94(4) . . ?
O9A K5 C5A 91.14(4) . . ?
N9 K5 C5A 125.42(7) . . ?
N10 K5 C5A 94.81(7) . . ?
O5A K5 C10A 136.41(5) . . ?
O10A K5 C10A 18.06(4) . . ?
O4A K5 C10A 90.74(4) . . ?
O9A K5 C10A 42.74(4) . . ?
N9 K5 C10A 98.21(7) . . ?
N10 K5 C10A 132.19(7) . . ?
C5A K5 C10A 128.77(4) . . ?
O5A K5 K4 50.67(3) . . ?
O10A K5 K4 101.44(3) . . ?
O4A K5 K4 51.02(3) . . ?
O9A K5 K4 43.55(3) . . ?
N9 K5 K4 175.62(6) . . ?
N10 K5 K4 115.77(5) . . ?
C5A K5 K4 50.41(3) . . ?
C10A K5 K4 86.09(3) . . ?
O5A K5 K3 101.87(3) . . ?
O10A K5 K3 49.52(3) . . ?
O4A K5 K3 43.49(3) . . ?
O9A K5 K3 50.44(3) . . ?
N9 K5 K3 112.19(5) . . ?
N10 K5 K3 173.13(5) . . ?
C5A K5 K3 86.22(3) . . ?
C10A K5 K3 49.82(3) . . ?
K4 K5 K3 69.997(12) . . ?
O7A K6 O8A 61.82(4) . . ?
O7A K6 C8A 49.66(4) . . ?
O8A K6 C8A 26.97(4) . . ?
O7A K6 C7A 26.75(4) . . ?
O8A K6 C7A 48.01(4) . . ?
C8A K6 C7A 26.37(5) . . ?
O7A K6 C86 128.23(5) . . ?
O8A K6 C86 79.63(5) . . ?
C8A K6 C86 105.03(5) . . ?
C7A K6 C86 127.19(5) . . ?
O7A K6 C87 146.18(5) . . ?
O8A K6 C87 105.16(5) . . ?
C8A K6 C87 129.77(6) . . ?
C7A K6 C87 152.76(6) . . ?
C86 K6 C87 25.61(6) . . ?
O7A K6 C75 104.56(6) . . ?
O8A K6 C75 166.35(6) . . ?
C8A K6 C75 144.29(6) . . ?
C7A K6 C75 120.13(6) . . ?
C86 K6 C75 110.68(6) . . ?
C87 K6 C75 85.73(6) . . ?
O7A K6 C74 78.98(5) . . ?
O8A K6 C74 140.75(5) . . ?
C8A K6 C74 122.79(5) . . ?
C7A K6 C74 96.74(5) . . ?
C86 K6 C74 128.52(6) . . ?
C87 K6 C74 106.54(6) . . ?
C75 K6 C74 25.60(6) . . ?
O7A K6 C85 125.14(5) . . ?
O8A K6 C85 64.85(4) . . ?
C8A K6 C85 85.74(5) . . ?
C7A K6 C85 111.46(5) . . ?
C86 K6 C85 25.85(5) . . ?
C87 K6 C85 44.95(5) . . ?
C75 K6 C85 128.08(6) . . ?
C74 K6 C85 151.37(5) . . ?
O7A K6 C88 171.08(6) . . ?
O8A K6 C88 116.98(5) . . ?
C8A K6 C88 133.43(6) . . ?
C7A K6 C88 158.82(6) . . ?
C86 K6 C88 44.94(6) . . ?
C87 K6 C88 25.08(6) . . ?
C75 K6 C88 76.30(7) . . ?
C74 K6 C88 101.39(6) . . ?
C85 K6 C88 52.23(6) . . ?
O7A K6 C76 116.82(5) . . ?
O8A K6 C76 160.08(6) . . ?
C8A K6 C76 135.46(6) . . ?
C7A K6 C76 120.96(6) . . ?
C86 K6 C76 111.00(6) . . ?
C87 K6 C76 86.00(6) . . ?
C75 K6 C76 25.06(7) . . ?
C74 K6 C76 44.74(7) . . ?
C85 K6 C76 117.62(6) . . ?
C88 K6 C76 67.59(6) . . ?
O7A K6 C73 64.97(4) . . ?
O8A K6 C73 123.25(5) . . ?
C8A K6 C73 99.85(5) . . ?
C7A K6 C73 75.43(5) . . ?
C86 K6 C73 154.02(5) . . ?
C87 K6 C73 130.37(6) . . ?
C75 K6 C73 44.81(6) . . ?
C74 K6 C73 25.63(5) . . ?
C85 K6 C73 168.75(5) . . ?
C88 K6 C73 118.64(6) . . ?
C76 K6 C73 51.88(6) . . ?
O1 Si1 N1 107.66(8) . . ?
O1 Si1 C14 108.43(10) . . ?
N1 Si1 C14 112.28(10) . . ?
O1 Si1 C13 106.95(11) . . ?
N1 Si1 C13 111.01(10) . . ?
C14 Si1 C13 110.29(11) . . ?
O1 Si2 N2 107.23(8) . . ?
O1 Si2 C15 109.17(12) . . ?
N2 Si2 C15 112.86(10) . . ?
O1 Si2 C16 106.85(10) . . ?
N2 Si2 C16 114.92(11) . . ?
C15 Si2 C16 105.57(13) . . ?
O2 Si3 N3 107.30(9) . . ?
O2 Si3 C42 109.83(11) . . ?
N3 Si3 C42 110.82(12) . . ?
O2 Si3 C41 108.94(13) . . ?
N3 Si3 C41 113.26(10) . . ?
C42 Si3 C41 106.67(15) . . ?
O2 Si4 N4 107.25(9) . . ?
O2 Si4 C44 108.64(12) . . ?
N4 Si4 C44 112.85(10) . . ?
O2 Si4 C43 109.19(12) . . ?
N4 Si4 C43 111.46(11) . . ?
C44 Si4 C43 107.39(15) . . ?
O3 Si5 N5 106.84(8) . . ?
O3 Si5 C69 108.56(12) . . ?
N5 Si5 C69 112.97(11) . . ?
O3 Si5 C70 106.70(12) . . ?
N5 Si5 C70 114.73(12) . . ?
C69 Si5 C70 106.75(17) . . ?
O3 Si6 N6 107.41(8) . . ?
O3 Si6 C72 108.71(10) . . ?
N6 Si6 C72 112.18(11) . . ?
O3 Si6 C71 107.18(12) . . ?
N6 Si6 C71 111.38(10) . . ?
C72 Si6 C71 109.80(12) . . ?
O4 Si8 N7 107.12(11) . . ?
O4 Si8 C99 108.52(15) . . ?
N7 Si8 C99 113.28(12) . . ?
O4 Si8 C100 108.70(14) . . ?
N7 Si8 C100 110.72(12) . . ?
C99 Si8 C100 108.38(18) . . ?
O2A Al1 N2 121.34(7) . . ?
O2A Al1 N1 108.56(7) . . ?
N2 Al1 N1 107.92(8) . . ?
O2A Al1 C1A 72.04(7) . . ?
N2 Al1 C1A 121.12(7) . . ?
N1 Al1 C1A 121.63(8) . . ?
O2A Al1 C2A 35.07(6) . . ?
N2 Al1 C2A 134.01(7) . . ?
N1 Al1 C2A 117.10(7) . . ?
C1A Al1 C2A 37.38(6) . . ?
O2A Al1 K1 30.80(4) . . ?
N2 Al1 K1 139.55(6) . . ?
N1 Al1 K1 78.21(5) . . ?
C1A Al1 K1 83.45(5) . . ?
C2A Al1 K1 49.62(4) . . ?
O3A Al2 N3 103.94(7) . . ?
O3A Al2 N4 121.94(8) . . ?
N3 Al2 N4 106.01(7) . . ?
O3A Al2 C5A 88.35(7) . . ?
N3 Al2 C5A 128.25(9) . . ?
N4 Al2 C5A 109.08(8) . . ?
O7A Al3 N5 122.37(7) . . ?
O7A Al3 N6 108.22(7) . . ?
N5 Al3 N6 107.59(7) . . ?
O7A Al3 C6A 71.79(7) . . ?
N5 Al3 C6A 120.31(8) . . ?
N6 Al3 C6A 122.63(7) . . ?
O7A Al3 C7A 34.82(6) . . ?
N5 Al3 C7A 133.72(7) . . ?
N6 Al3 C7A 117.78(7) . . ?
C6A Al3 C7A 37.32(7) . . ?
O8A Al4 N7 121.18(8) . . ?
O8A Al4 N8 104.38(7) . . ?
N7 Al4 N8 106.34(8) . . ?
O8A Al4 C10A 88.51(7) . . ?
N7 Al4 C10A 109.15(8) . . ?
N8 Al4 C10A 127.80(8) . . ?
Si2 O1 Si1 134.72(9) . . ?
Si3 O2 Si4 130.16(9) . . ?
Si5 O3 Si6 134.84(9) . . ?
Si7 O4 Si8 132.5(4) . . ?
Si8 O4 Si7A 128.84(19) . . ?
C1 N1 Si1 121.40(12) . . ?
C1 N1 Al1 120.46(12) . . ?
Si1 N1 Al1 117.97(9) . . ?
C17 N2 Si2 121.11(13) . . ?
C17 N2 Al1 114.56(12) . . ?
Si2 N2 Al1 124.33(9) . . ?
C29 N3 Si3 120.83(13) . . ?
C29 N3 Al2 120.48(12) . . ?
Si3 N3 Al2 118.52(9) . . ?
C45 N4 Si4 120.43(13) . . ?
C45 N4 Al2 120.08(13) . . ?
Si4 N4 Al2 119.39(9) . . ?
C57 N5 Si5 121.68(13) . . ?
C57 N5 Al3 113.95(12) . . ?
Si5 N5 Al3 124.35(9) . . ?
C73 N6 Si6 121.08(12) . . ?
C73 N6 Al3 120.42(12) . . ?
Si6 N6 Al3 118.40(10) . . ?
C101 N7 Si8 121.46(13) . . ?
C101 N7 Al4 120.07(13) . . ?
Si8 N7 Al4 118.43(9) . . ?
C85 N8 Si7A 120.3(2) . . ?
C85 N8 Si7 120.4(3) . . ?
C85 N8 Al4 120.31(13) . . ?
Si7A N8 Al4 117.9(2) . . ?
Si7 N8 Al4 119.3(2) . . ?
C115 N9 C113 112.5(3) . . ?
C115 N9 C116 109.0(3) . . ?
C113 N9 C116 110.5(3) . . ?
C115 N9 K5 108.3(2) . . ?
C113 N9 K5 111.72(19) . . ?
C116 N9 K5 104.5(2) . . ?
C118 N10 C114 111.1(3) . . ?
C118 N10 C117 109.2(3) . . ?
C114 N10 C117 111.2(4) . . ?
C118 N10 K5 108.0(2) . . ?
C114 N10 K5 111.3(2) . . ?
C117 N10 K5 105.9(3) . . ?
C6 C1 C2 118.86(19) . . ?
C6 C1 N1 120.77(17) . . ?
C2 C1 N1 120.37(19) . . ?
C6 C1 K1 79.83(11) . . ?
C2 C1 K1 74.32(11) . . ?
N1 C1 K1 116.23(10) . . ?
C3 C2 C1 119.4(2) . . ?
C3 C2 C7 119.1(2) . . ?
C1 C2 C7 121.49(19) . . ?
C3 C2 K1 77.33(12) . . ?
C1 C2 K1 80.02(11) . . ?
C7 C2 K1 110.35(12) . . ?
C4 C3 C2 121.7(2) . . ?
C4 C3 K1 80.35(13) . . ?
C2 C3 K1 77.11(11) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
K1 C3 H3 113.6 . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 K1 74.71(12) . . ?
C5 C4 K1 79.47(12) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
K1 C4 H4 116.2 . . ?
C4 C5 C6 121.4(2) . . ?
C4 C5 K1 75.93(13) . . ?
C6 C5 K1 78.36(11) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
K1 C5 H5 117.1 . . ?
C5 C6 C1 119.47(19) . . ?
C5 C6 C10 118.7(2) . . ?
C1 C6 C10 121.68(17) . . ?
C5 C6 K1 77.04(12) . . ?
C1 C6 K1 75.08(10) . . ?
C10 C6 K1 122.11(11) . . ?
C2 C7 C9 113.7(2) . . ?
C2 C7 C8 109.91(19) . . ?
C9 C7 C8 109.77(19) . . ?
C2 C7 H7 107.7 . . ?
C9 C7 H7 107.7 . . ?
C8 C7 H7 107.7 . . ?
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 113.50(18) . . ?
C6 C10 C12 109.04(16) . . ?
C11 C10 C12 110.08(18) . . ?
C6 C10 H10 108 . . ?
C11 C10 H10 108 . . ?
C12 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 . . ?
C22 C17 C18 119.32(19) . . ?
C22 C17 N2 120.60(19) . . ?
C18 C17 N2 120.06(18) . . ?
C19 C18 C17 119.3(2) . . ?
C19 C18 C23 118.8(2) . . ?
C17 C18 C23 121.84(18) . . ?
C20 C19 C18 121.3(2) . . ?
C20 C19 K2 96.85(15) . . ?
C18 C19 K2 94.80(13) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
K2 C19 H19 78.1 . . ?
C21 C20 C19 119.4(2) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 121.4(2) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C17 119.1(2) . . ?
C21 C22 C26 118.5(2) . . ?
C17 C22 C26 122.32(19) . . ?
C18 C23 C24 112.34(18) . . ?
C18 C23 C25 112.21(19) . . ?
C24 C23 C25 108.89(18) . . ?
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 C27 113.3(2) . . ?
C22 C26 C28 110.1(2) . . ?
C27 C26 C28 110.7(2) . . ?
C22 C26 H26 107.5 . . ?
C27 C26 H26 107.5 . . ?
C28 C26 H26 107.5 . . ?
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 118.8(2) . . ?
C30 C29 N3 120.8(2) . . ?
C34 C29 N3 120.4(2) . . ?
C30 C29 K1 75.11(12) . . ?
C34 C29 K1 77.56(12) . . ?
N3 C29 K1 116.51(12) . . ?
C31 C30 C29 119.6(3) . . ?
C31 C30 C35 118.4(3) . . ?
C29 C30 C35 121.9(2) . . ?
C31 C30 K1 75.88(13) . . ?
C29 C30 K1 79.35(12) . . ?
C35 C30 K1 112.70(17) . . ?
C32 C31 C30 121.6(3) . . ?
C32 C31 K1 78.53(15) . . ?
C30 C31 K1 78.32(13) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
K1 C31 H31 114.3 . . ?
C33 C32 C31 119.0(2) . . ?
C33 C32 K1 78.57(14) . . ?
C31 C32 K1 76.10(14) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
K1 C32 H32 115.6 . . ?
C32 C33 C34 121.8(3) . . ?
C32 C33 K1 76.38(16) . . ?
C34 C33 K1 78.71(14) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
K1 C33 H33 116.3 . . ?
C33 C34 C29 119.3(3) . . ?
C33 C34 C38 118.5(3) . . ?
C29 C34 C38 122.2(2) . . ?
C33 C34 K1 75.94(14) . . ?
C29 C34 K1 76.98(13) . . ?
C38 C34 K1 118.48(14) . . ?
C30 C35 C36 110.2(2) . . ?
C30 C35 C37 112.7(3) . . ?
C36 C35 C37 110.5(3) . . ?
C30 C35 H35 107.8 . . ?
C36 C35 H35 107.8 . . ?
C37 C35 H35 107.8 . . ?
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 110.5(2) . . ?
C34 C38 C39 112.1(2) . . ?
C40 C38 C39 111.2(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 . . ?
C46 C45 C50 118.45(18) . . ?
C46 C45 N4 120.62(19) . . ?
C50 C45 N4 120.93(19) . . ?
C47 C46 C45 119.8(2) . . ?
C47 C46 C51 117.70(19) . . ?
C45 C46 C51 122.50(18) . . ?
C47 C46 K4 70.14(12) . . ?
C45 C46 K4 90.80(13) . . ?
C51 C46 K4 110.53(12) . . ?
C48 C47 C46 121.8(2) . . ?
C48 C47 K4 82.22(13) . . ?
C46 C47 K4 85.09(12) . . ?
C48 C47 H47 119.1 . . ?
C46 C47 H47 119.1 . . ?
K4 C47 H47 103.1 . . ?
C47 C48 C49 118.71(19) . . ?
C47 C48 K4 72.96(12) . . ?
C49 C48 K4 90.04(13) . . ?
C47 C48 H48 120.6 . . ?
C49 C48 H48 120.6 . . ?
K4 C48 H48 106.7 . . ?
C48 C49 C50 121.7(2) . . ?
C48 C49 K4 66.88(12) . . ?
C50 C49 K4 87.39(12) . . ?
C48 C49 H49 119.2 . . ?
C50 C49 H49 119.2 . . ?
K4 C49 H49 116.7 . . ?
C49 C50 C45 119.5(2) . . ?
C49 C50 C54 117.9(2) . . ?
C45 C50 C54 122.51(19) . . ?
C46 C51 C53 109.91(19) . . ?
C46 C51 C52 111.97(19) . . ?
C53 C51 C52 110.3(2) . . ?
C46 C51 H51 108.2 . . ?
C53 C51 H51 108.2 . . ?
C52 C51 H51 108.2 . . ?
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 . . ?
C55 C54 C50 111.0(2) . . ?
C55 C54 C56 109.6(2) . . ?
C50 C54 C56 111.8(2) . . ?
C55 C54 H54 108.1 . . ?
C50 C54 H54 108.1 . . ?
C56 C54 H54 108.1 . . ?
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 . . ?
C62 C57 C58 119.29(18) . . ?
C62 C57 N5 120.33(17) . . ?
C58 C57 N5 120.34(18) . . ?
C59 C58 C57 118.67(19) . . ?
C59 C58 C63 118.79(18) . . ?
C57 C58 C63 122.49(17) . . ?
C60 C59 C58 121.9(2) . . ?
C60 C59 H59 119.1 . . ?
C58 C59 H59 119.1 . . ?
C59 C60 C61 119.30(19) . . ?
C59 C60 H60 120.3 . . ?
C61 C60 H60 120.3 . . ?
C60 C61 C62 121.4(2) . . ?
C60 C61 K2 92.24(12) . . ?
C62 C61 K2 99.06(12) . . ?
C60 C61 H61 119.3 . . ?
C62 C61 H61 119.3 . . ?
K2 C61 H61 78.4 . . ?
C61 C62 C57 119.17(19) . . ?
C61 C62 C66 118.69(19) . . ?
C57 C62 C66 122.14(18) . . ?
C58 C63 C65 113.31(18) . . ?
C58 C63 C64 109.56(19) . . ?
C65 C63 C64 111.3(2) . . ?
C58 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 . . ?
C62 C66 C68 111.98(17) . . ?
C62 C66 C67 112.12(19) . . ?
C68 C66 C67 109.7(2) . . ?
C62 C66 H66 107.6 . . ?
C68 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 . . ?
Si5 C69 H69A 109.5 . . ?
Si5 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
Si5 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si5 C70 H70A 109.5 . . ?
Si5 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
Si5 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Si6 C71 H71A 109.5 . . ?
Si6 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
Si6 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si6 C72 H72A 109.5 . . ?
Si6 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
Si6 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C78 C73 C74 118.66(19) . . ?
C78 C73 N6 120.90(18) . . ?
C74 C73 N6 120.44(18) . . ?
C78 C73 K6 79.23(11) . . ?
C74 C73 K6 74.06(11) . . ?
N6 C73 K6 116.55(11) . . ?
C75 C74 C73 119.6(2) . . ?
C75 C74 C79 119.0(2) . . ?
C73 C74 C79 121.3(2) . . ?
C75 C74 K6 76.86(13) . . ?
C73 C74 K6 80.31(11) . . ?
C79 C74 K6 110.73(12) . . ?
C76 C75 C74 121.5(2) . . ?
C76 C75 K6 80.14(14) . . ?
C74 C75 K6 77.54(12) . . ?
C76 C75 H75 119.2 . . ?
C74 C75 H75 119.2 . . ?
K6 C75 H75 113.3 . . ?
C75 C76 C77 119.3(2) . . ?
C75 C76 K6 74.80(12) . . ?
C77 C76 K6 79.32(12) . . ?
C75 C76 H76 120.4 . . ?
C77 C76 H76 120.4 . . ?
K6 C76 H76 116.3 . . ?
C76 C77 C78 121.4(2) . . ?
C76 C77 K6 75.97(12) . . ?
C78 C77 K6 78.67(11) . . ?
C76 C77 H77 119.3 . . ?
C78 C77 H77 119.3 . . ?
K6 C77 H77 116.7 . . ?
C77 C78 C73 119.5(2) . . ?
C77 C78 C82 118.44(19) . . ?
C73 C78 C82 121.87(19) . . ?
C77 C78 K6 76.60(12) . . ?
C73 C78 K6 75.65(11) . . ?
C82 C78 K6 122.42(12) . . ?
C74 C79 C80 113.7(2) . . ?
C74 C79 C81 109.5(2) . . ?
C80 C79 C81 109.63(19) . . ?
C74 C79 H79 108 . . ?
C80 C79 H79 108 . . ?
C81 C79 H79 108 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C78 C82 C84 113.60(19) . . ?
C78 C82 C83 109.32(16) . . ?
C84 C82 C83 110.22(18) . . ?
C78 C82 H82 107.8 . . ?
C84 C82 H82 107.8 . . ?
C83 C82 H82 107.8 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C90 C85 C86 118.66(18) . . ?
C90 C85 N8 120.85(19) . . ?
C86 C85 N8 120.48(18) . . ?
C90 C85 K6 79.34(12) . . ?
C86 C85 K6 74.62(11) . . ?
N8 C85 K6 114.95(11) . . ?
C87 C86 C85 119.3(2) . . ?
C87 C86 C91 118.4(2) . . ?
C85 C86 C91 122.25(19) . . ?
C87 C86 K6 77.50(13) . . ?
C85 C86 K6 79.53(11) . . ?
C91 C86 K6 111.08(14) . . ?
C88 C87 C86 122.0(2) . . ?
C88 C87 K6 79.86(14) . . ?
C86 C87 K6 76.90(12) . . ?
C88 C87 H87 119 . . ?
C86 C87 H87 119 . . ?
K6 C87 H87 114.5 . . ?
C87 C88 C89 118.8(2) . . ?
C87 C88 K6 75.06(13) . . ?
C89 C88 K6 79.10(14) . . ?
C87 C88 H88 120.6 . . ?
C89 C88 H88 120.6 . . ?
K6 C88 H88 116 . . ?
C88 C89 C90 121.7(2) . . ?
C88 C89 K6 76.13(14) . . ?
C90 C89 K6 78.01(13) . . ?
C88 C89 H89 119.1 . . ?
C90 C89 H89 119.1 . . ?
K6 C89 H89 117.3 . . ?
C89 C90 C85 119.5(2) . . ?
C89 C90 C94 117.9(2) . . ?
C85 C90 C94 122.6(2) . . ?
C89 C90 K6 77.18(14) . . ?
C85 C90 K6 75.29(12) . . ?
C94 C90 K6 120.19(15) . . ?
C86 C91 C92 110.06(19) . . ?
C86 C91 C93 112.2(2) . . ?
C92 C91 C93 110.3(2) . . ?
C86 C91 H91 108.1 . . ?
C92 C91 H91 108.1 . . ?
C93 C91 H91 108.1 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C90 C94 C96 112.7(2) . . ?
C90 C94 C95 109.5(2) . . ?
C96 C94 C95 110.8(3) . . ?
C90 C94 H94 107.9 . . ?
C96 C94 H94 107.9 . . ?
C95 C94 H94 107.9 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
Si8 C99 H99A 109.5 . . ?
Si8 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
Si8 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
Si8 C100 H10A 109.5 . . ?
Si8 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
Si8 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C102 C101 C106 118.58(18) . . ?
C102 C101 N7 120.12(18) . . ?
C106 C101 N7 121.30(19) . . ?
C103 C102 C101 119.43(19) . . ?
C103 C102 C107 118.03(19) . . ?
C101 C102 C107 122.50(18) . . ?
C103 C102 K3 69.99(11) . . ?
C101 C102 K3 90.96(12) . . ?
C107 C102 K3 110.15(11) . . ?
C104 C103 C102 122.0(2) . . ?
C104 C103 K3 82.52(13) . . ?
C102 C103 K3 85.49(12) . . ?
C104 C103 H103 119 . . ?
C102 C103 H103 119 . . ?
K3 C103 H103 102.4 . . ?
C103 C104 C105 118.51(19) . . ?
C103 C104 K3 72.97(11) . . ?
C105 C104 K3 90.22(13) . . ?
C103 C104 H104 120.7 . . ?
C105 C104 H104 120.7 . . ?
K3 C104 H104 106.4 . . ?
C104 C105 C106 121.8(2) . . ?
C104 C105 H105 119.1 . . ?
C106 C105 H105 119.1 . . ?
C105 C106 C101 119.6(2) . . ?
C105 C106 C110 118.3(2) . . ?
C101 C106 C110 122.1(2) . . ?
C102 C107 C108 109.78(18) . . ?
C102 C107 C109 111.30(17) . . ?
C108 C107 C109 110.8(2) . . ?
C102 C107 H107 108.3 . . ?
C108 C107 H107 108.3 . . ?
C109 C107 H107 108.3 . . ?
C107 C108 H10D 109.5 . . ?
C107 C108 H10E 109.5 . . ?
H10D C108 H10E 109.5 . . ?
C107 C108 H10F 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C107 C109 H10G 109.5 . . ?
C107 C109 H10H 109.5 . . ?
H10G C109 H10H 109.5 . . ?
C107 C109 H10I 109.5 . . ?
H10G C109 H10I 109.5 . . ?
H10H C109 H10I 109.5 . . ?
C106 C110 C112 111.1(2) . . ?
C106 C110 C111 111.5(2) . . ?
C112 C110 C111 109.0(3) . . ?
C106 C110 H110 108.4 . . ?
C112 C110 H110 108.4 . . ?
C111 C110 H110 108.4 . . ?
C110 C111 H11D 109.5 . . ?
C110 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C110 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
C110 C112 H11G 109.5 . . ?
C110 C112 H11H 109.5 . . ?
H11G C112 H11H 109.5 . . ?
C110 C112 H11I 109.5 . . ?
H11G C112 H11I 109.5 . . ?
H11H C112 H11I 109.5 . . ?
N9 C113 C114 112.7(3) . . ?
N9 C113 H11J 109 . . ?
C114 C113 H11J 109 . . ?
N9 C113 H11K 109 . . ?
C114 C113 H11K 109 . . ?
H11J C113 H11K 107.8 . . ?
N10 C114 C113 112.4(3) . . ?
N10 C114 H11L 109.1 . . ?
C113 C114 H11L 109.1 . . ?
N10 C114 H11M 109.1 . . ?
C113 C114 H11M 109.1 . . ?
H11L C114 H11M 107.9 . . ?
N9 C115 H11N 109.5 . . ?
N9 C115 H11O 109.5 . . ?
H11N C115 H11O 109.5 . . ?
N9 C115 H11P 109.5 . . ?
H11N C115 H11P 109.5 . . ?
H11O C115 H11P 109.5 . . ?
N9 C116 H11Q 109.5 . . ?
N9 C116 H11R 109.5 . . ?
H11Q C116 H11R 109.5 . . ?
N9 C116 H11S 109.5 . . ?
H11Q C116 H11S 109.5 . . ?
H11R C116 H11S 109.5 . . ?
N10 C117 H11T 109.5 . . ?
N10 C117 H11U 109.5 . . ?
H11T C117 H11U 109.5 . . ?
N10 C117 H11V 109.5 . . ?
H11T C117 H11V 109.5 . . ?
H11U C117 H11V 109.5 . . ?
N10 C118 H11W 109.5 . . ?
N10 C118 H11X 109.5 . . ?
H11W C118 H11X 109.5 . . ?
N10 C118 H11Y 109.5 . . ?
H11W C118 H11Y 109.5 . . ?
H11X C118 H11Y 109.5 . . ?
O4 Si7 N8 112.3(4) . . ?
O4 Si7 C97 103.2(7) . . ?
N8 Si7 C97 107.6(5) . . ?
O4 Si7 C98 113.1(8) . . ?
N8 Si7 C98 114.6(7) . . ?
C97 Si7 C98 104.8(7) . . ?
Si7 C97 H97A 109.5 . . ?
Si7 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
Si7 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
Si7 C98 H98A 109.5 . . ?
Si7 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
Si7 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N8 Si7A O4 102.8(6) . . ?
N8 Si7A C98A 113.5(5) . . ?
O4 Si7A C98A 106.9(5) . . ?
N8 Si7A C97A 113.6(4) . . ?
O4 Si7A C97A 113.8(6) . . ?
C98A Si7A C97A 106.3(5) . . ?
Si7A C97A H97D 109.5 . . ?
Si7A C97A H97E 109.5 . . ?
H97D C97A H97E 109.5 . . ?
Si7A C97A H97F 109.5 . . ?
H97D C97A H97F 109.5 . . ?
H97E C97A H97F 109.5 . . ?
Si7A C98A H98D 109.5 . . ?
Si7A C98A H98E 109.5 . . ?
H98D C98A H98E 109.5 . . ?
Si7A C98A H98F 109.5 . . ?
H98D C98A H98F 109.5 . . ?
H98E C98A H98F 109.5 . . ?
C1A O1A K2 128.85(12) . . ?
C1A O1A K3 125.16(11) . . ?
K2 O1A K3 105.22(5) . . ?
C2A O2A Al1 96.45(10) . . ?
C2A O2A K1 94.38(10) . . ?
Al1 O2A K1 128.39(6) . . ?
C3A O3A Al2 113.81(12) . . ?
C3A O3A K1 90.25(9) . . ?
Al2 O3A K1 127.70(7) . . ?
C4A O4A K3 158.06(12) . . ?
C4A O4A K5 115.31(11) . . ?
K3 O4A K5 86.63(4) . . ?
C4A O4A K4 83.27(10) . . ?
K3 O4A K4 101.48(5) . . ?
K5 O4A K4 79.56(4) . . ?
C5A O5A K5 120.76(11) . . ?
C5A O5A K4 87.10(11) . . ?
K5 O5A K4 81.85(4) . . ?
C6A O6A K2 128.47(12) . . ?
C6A O6A K4 126.18(12) . . ?
K2 O6A K4 103.90(5) . . ?
C7A O7A Al3 96.83(10) . . ?
C7A O7A K6 94.23(10) . . ?
Al3 O7A K6 128.46(6) . . ?
C8A O8A Al4 113.96(11) . . ?
C8A O8A K6 90.95(9) . . ?
Al4 O8A K6 126.81(6) . . ?
C9A O9A K4 158.87(12) . . ?
C9A O9A K5 115.16(11) . . ?
K4 O9A K5 85.92(4) . . ?
C9A O9A K3 83.97(10) . . ?
K4 O9A K3 102.09(5) . . ?
K5 O9A K3 80.37(4) . . ?
C10A O10A K5 120.24(12) . . ?
C10A O10A K3 87.75(11) . . ?
K5 O10A K3 82.88(4) . . ?
O1A C1A C2A 126.59(16) . . ?
O1A C1A Al1 148.01(14) . . ?
C2A C1A Al1 84.92(11) . . ?
C3A C2A O2A 119.73(16) . . ?
C3A C2A C1A 134.61(16) . . ?
O2A C2A C1A 105.44(14) . . ?
C3A C2A Al1 167.45(13) . . ?
O2A C2A Al1 48.48(8) . . ?
C1A C2A Al1 57.70(9) . . ?
C3A C2A K1 74.72(10) . . ?
O2A C2A K1 58.59(8) . . ?
C1A C2A K1 139.77(11) . . ?
Al1 C2A K1 93.47(5) . . ?
O3A C3A C2A 118.02(16) . . ?
O3A C3A C4A 116.63(16) . . ?
C2A C3A C4A 125.20(16) . . ?
O3A C3A K1 62.73(8) . . ?
C2A C3A K1 78.79(10) . . ?
C4A C3A K1 124.67(12) . . ?
O4A C4A C3A 124.82(16) . . ?
O4A C4A C5A 121.90(17) . . ?
C3A C4A C5A 113.26(16) . . ?
O4A C4A K4 71.67(10) . . ?
C3A C4A K4 124.80(12) . . ?
C5A C4A K4 77.63(10) . . ?
O5A C5A C4A 117.54(17) . . ?
O5A C5A Al2 136.15(14) . . ?
C4A C5A Al2 106.06(13) . . ?
O5A C5A K4 68.32(10) . . ?
C4A C5A K4 74.13(10) . . ?
Al2 C5A K4 123.14(8) . . ?
O5A C5A K5 41.21(9) . . ?
C4A C5A K5 78.68(11) . . ?
Al2 C5A K5 169.84(8) . . ?
K4 C5A K5 66.57(4) . . ?
O6A C6A C7A 127.16(16) . . ?
O6A C6A Al3 147.28(15) . . ?
C7A C6A Al3 85.01(11) . . ?
O7A C7A C8A 119.60(16) . . ?
O7A C7A C6A 105.41(15) . . ?
C8A C7A C6A 134.80(16) . . ?
O7A C7A Al3 48.35(8) . . ?
C8A C7A Al3 167.34(14) . . ?
C6A C7A Al3 57.67(9) . . ?
O7A C7A K6 59.02(8) . . ?
C8A C7A K6 74.51(10) . . ?
C6A C7A K6 139.20(11) . . ?
Al3 C7A K6 93.78(5) . . ?
O8A C8A C7A 118.00(16) . . ?
O8A C8A C9A 116.36(16) . . ?
C7A C8A C9A 125.45(16) . . ?
O8A C8A K6 62.08(8) . . ?
C7A C8A K6 79.12(10) . . ?
C9A C8A K6 124.42(11) . . ?
O9A C9A C8A 124.77(16) . . ?
O9A C9A C10A 121.95(16) . . ?
C8A C9A C10A 113.28(16) . . ?
O9A C9A K3 71.04(10) . . ?
C8A C9A K3 125.94(11) . . ?
C10A C9A K3 76.79(10) . . ?
O10A C10A C9A 117.43(17) . . ?
O10A C10A Al4 136.34(14) . . ?
C9A C10A Al4 106.10(13) . . ?
O10A C10A K3 67.53(10) . . ?
C9A C10A K3 74.96(10) . . ?
Al4 C10A K3 124.70(8) . . ?
O10A C10A K5 41.70(9) . . ?
C9A C10A K5 78.38(10) . . ?
Al4 C10A K5 167.84(8) . . ?
K3 C10A K5 67.19(4) . . ?

_refine_special_details          SQUEEZE
