#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:05:18 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263661 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/79/7127904.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7127904
loop_
_publ_author_name
'Evans, Matthew J.'
'Anker, Mathew D.'
'McMullin, Claire L.'
'Rajabi, Nasir A.'
'Coles, Martyn P.'
_publ_section_title
;
 Double insertion of CO₂ into an Al-Te multiple bond.
;
_journal_issue                   21
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2673
_journal_page_last               2676
_journal_paper_doi               10.1039/d0cc07448a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C112  H184  N8  O4  Al4  Si8  S4  K4'
_chemical_formula_sum            'C151 H250 Al4 K4 N8 O4 S4 Si8'
_chemical_formula_weight         2858.85
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2020-05-14T18:15:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-10-15 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.8841(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.01159(15)
_cell_length_b                   19.41543(12)
_cell_length_c                   33.7313(2)
_cell_measurement_reflns_used    36587
_cell_measurement_temperature    119.99(10)
_cell_measurement_theta_max      73.305
_cell_measurement_theta_min      4.147
_cell_measurement_wavelength     1.54184
_cell_volume                     16085.62(17)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      119.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_measured_fraction_theta_full 0.9797
_diffrn_measured_fraction_theta_max 0.9908
_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      -0.01202
_diffrn_orient_matrix_UB_12      0.0566446
_diffrn_orient_matrix_UB_13      0.0290692
_diffrn_orient_matrix_UB_21      0.0563905
_diffrn_orient_matrix_UB_22      -0.0116868
_diffrn_orient_matrix_UB_23      0.0267348
_diffrn_orient_matrix_UB_31      0.0246849
_diffrn_orient_matrix_UB_32      0.0543216
_diffrn_orient_matrix_UB_33      -0.0245697
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            116133
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        74.0807
_diffrn_reflns_theta_max         73.4867
_diffrn_reflns_theta_min         3.489
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.647
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.427
_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_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             6192
_exptl_crystal_size_max          0.279
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.123
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.05
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1345
_refine_ls_number_reflns         32116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0638P)²+4.4050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1123
_reflns_number_gt                26231
_reflns_number_total             32116
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc07448a2.cif
_cod_data_source_block           '[K(1-S)]4'
_cod_depositor_comments
'Adding full bibliography for 7127904--7127909.cif.'
_cod_original_cell_volume        16085.64(18)
_cod_database_code               7127904
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'
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 0.37544(2) 0.72158(2) 0.81690(2) 0.03116(8) Uani 1 d . .
K2 K 0.34674(2) 0.90373(2) 0.88906(2) 0.03410(9) Uani 1 d . .
K3 K 0.25299(2) 0.98103(2) 0.77509(2) 0.03557(9) Uani 1 d . .
K4 K 0.12781(2) 1.01798(2) 0.84877(2) 0.03480(9) Uani 1 d . .
S1 S 0.34683(2) 0.74943(2) 0.90019(2) 0.03762(11) Uani 1 d . .
S2 S 0.34957(2) 0.87731(2) 0.79571(2) 0.03085(9) Uani 1 d . .
S3 S 0.25451(2) 1.01085(2) 0.87095(2) 0.03447(10) Uani 1 d . .
S4 S 0.13085(2) 0.96433(3) 0.76417(2) 0.04493(13) Uani 1 d . .
Si1 Si 0.31665(2) 0.53449(3) 0.97972(2) 0.02901(10) Uani 1 d . .
Si2 Si 0.24804(2) 0.52609(2) 0.89563(2) 0.02647(10) Uani 1 d . .
Si3 Si 0.51433(2) 0.91036(3) 0.73708(2) 0.02768(10) Uani 1 d . .
Si4 Si 0.42040(2) 0.95742(2) 0.67194(2) 0.02568(9) Uani 1 d . .
Si5 Si 0.33624(2) 1.15171(3) 0.99484(2) 0.03241(11) Uani 1 d . .
Si6 Si 0.27277(2) 1.24685(3) 0.93095(2) 0.03559(12) Uani 1 d . .
Si7 Si -0.02546(2) 0.80432(2) 0.76578(2) 0.02839(10) Uani 1 d . .
Si8 Si -0.04612(2) 0.87582(3) 0.68465(2) 0.02809(10) Uani 1 d . .
Al1 Al 0.31902(2) 0.65494(3) 0.91778(2) 0.02367(10) Uani 1 d . .
Al2 Al 0.39805(2) 0.89953(3) 0.75300(2) 0.02357(10) Uani 1 d . .
Al3 Al 0.27606(2) 1.09149(3) 0.91256(2) 0.02808(11) Uani 1 d . .
Al4 Al 0.05907(2) 0.90862(3) 0.74614(2) 0.02702(11) Uani 1 d . .
O1 O 0.27672(6) 0.49967(7) 0.94080(4) 0.0342(3) Uani 1 d . .
O2 O 0.48389(5) 0.95046(7) 0.69627(4) 0.0314(3) Uani 1 d . .
O3 O 0.31066(6) 1.22292(7) 0.97373(5) 0.0431(3) Uani 1 d . .
O4 O -0.05703(5) 0.82173(7) 0.71972(4) 0.0311(3) Uani 1 d . .
N1 N 0.32299(6) 0.62086(8) 0.96845(4) 0.0262(3) Uani 1 d . .
N2 N 0.28863(6) 0.59026(7) 0.88157(4) 0.0236(3) Uani 1 d . .
N3 N 0.46546(6) 0.86248(8) 0.75481(4) 0.0257(3) Uani 1 d . .
N4 N 0.38080(6) 0.95494(7) 0.70901(4) 0.0238(3) Uani 1 d . .
N5 N 0.33020(6) 1.09020(8) 0.95679(5) 0.0286(3) Uani 1 d . .
N6 N 0.24058(6) 1.17322(8) 0.90934(5) 0.0321(3) Uani 1 d . .
N7 N 0.02005(6) 0.87063(8) 0.78141(5) 0.0267(3) Uani 1 d . .
N8 N 0.02304(6) 0.89346(8) 0.69486(5) 0.0267(3) Uani 1 d . .
C1 C 0.33344(7) 0.66908(9) 1.00154(5) 0.0261(3) Uani 1 d . .
C2 C 0.38742(7) 0.68731(10) 1.01942(5) 0.0287(4) Uani 1 d . .
C3 C 0.39537(8) 0.73372(10) 1.05150(6) 0.0329(4) Uani 1 d . .
H3 H 0.4315 0.7459 1.0639 0.04 Uiso 1 calc . .
C4 C 0.35223(8) 0.76250(10) 1.06581(6) 0.0347(4) Uani 1 d . .
H4 H 0.3587 0.794 1.0878 0.042 Uiso 1 calc . .
C5 C 0.29919(8) 0.74503(10) 1.04785(6) 0.0317(4) Uani 1 d . .
H5 H 0.2695 0.7649 1.0576 0.038 Uiso 1 calc . .
C6 C 0.28907(7) 0.69898(9) 1.01587(5) 0.0279(3) Uani 1 d . .
C7 C 0.43676(7) 0.65892(11) 1.00468(6) 0.0346(4) Uani 1 d . .
H7 H 0.4235 0.6248 0.9828 0.042 Uiso 1 calc . .
C8 C 0.47584(9) 0.62116(14) 1.03838(7) 0.0485(5) Uani 1 d . .
H8A H 0.4915 0.6542 1.0593 0.073 Uiso 1 calc . .
H8B H 0.5051 0.5996 1.0271 0.073 Uiso 1 calc . .
H8C H 0.4558 0.5856 1.0502 0.073 Uiso 1 calc . .
C9 C 0.46693(10) 0.71587(14) 0.98653(8) 0.0507(6) Uani 1 d . .
H9A H 0.4416 0.7392 0.965 0.076 Uiso 1 calc . .
H9B H 0.4968 0.6956 0.9754 0.076 Uiso 1 calc . .
H9C H 0.4816 0.7492 1.0076 0.076 Uiso 1 calc . .
C10 C 0.23074(7) 0.68276(10) 0.99555(6) 0.0315(4) Uani 1 d . .
H10 H 0.2311 0.6369 0.9821 0.038 Uiso 1 calc . .
C11 C 0.21019(8) 0.73555(12) 0.96250(7) 0.0406(5) Uani 1 d . .
H11A H 0.2063 0.7805 0.9749 0.061 Uiso 1 calc . .
H11B H 0.1748 0.7207 0.9472 0.061 Uiso 1 calc . .
H11C H 0.2363 0.7392 0.9443 0.061 Uiso 1 calc . .
C12 C 0.19121(9) 0.67758(14) 1.02481(7) 0.0478(5) Uani 1 d . .
H12A H 0.2052 0.6445 1.0462 0.072 Uiso 1 calc . .
H12B H 0.1556 0.662 1.0102 0.072 Uiso 1 calc . .
H12C H 0.1874 0.7229 1.0368 0.072 Uiso 1 calc . .
C13 C 0.38198(9) 0.48492(12) 0.98752(7) 0.0447(5) Uani 1 d . .
H13A H 0.3741 0.4355 0.9881 0.067 Uiso 1 calc . .
H13B H 0.4048 0.4986 1.0132 0.067 Uiso 1 calc . .
H13C H 0.4012 0.4947 0.9654 0.067 Uiso 1 calc . .
C14 C 0.28764(10) 0.52222(12) 1.02598(7) 0.0455(5) Uani 1 d . .
H14A H 0.2504 0.5403 1.0214 0.068 Uiso 1 calc . .
H14B H 0.31 0.5469 1.0485 0.068 Uiso 1 calc . .
H14C H 0.2872 0.473 1.0324 0.068 Uiso 1 calc . .
C15 C 0.24344(8) 0.45250(10) 0.86009(6) 0.0359(4) Uani 1 d . .
H15A H 0.2797 0.4327 0.8612 0.054 Uiso 1 calc . .
H15B H 0.2291 0.4686 0.8326 0.054 Uiso 1 calc . .
H15C H 0.2191 0.4174 0.8677 0.054 Uiso 1 calc . .
C16 C 0.17914(8) 0.55840(11) 0.89921(7) 0.0384(4) Uani 1 d . .
H16A H 0.1589 0.5221 0.9102 0.058 Uiso 1 calc . .
H16B H 0.1596 0.5714 0.8723 0.058 Uiso 1 calc . .
H16C H 0.1826 0.5987 0.917 0.058 Uiso 1 calc . .
C17 C 0.30563(7) 0.58661(8) 0.84346(5) 0.0239(3) Uani 1 d . .
C18 C 0.27446(7) 0.61685(9) 0.80846(5) 0.0262(3) Uani 1 d . .
C19 C 0.29207(8) 0.60988(10) 0.77193(6) 0.0320(4) Uani 1 d . .
H19 H 0.2707 0.6291 0.7482 0.038 Uiso 1 calc . .
C20 C 0.33979(8) 0.57576(10) 0.76911(6) 0.0346(4) Uani 1 d . .
H20 H 0.3509 0.5716 0.7438 0.042 Uiso 1 calc . .
C21 C 0.37120(8) 0.54776(10) 0.80367(6) 0.0327(4) Uani 1 d . .
H21 H 0.4043 0.5251 0.8019 0.039 Uiso 1 calc . .
C22 C 0.35507(7) 0.55224(9) 0.84083(5) 0.0277(3) Uani 1 d . .
C23 C 0.22210(7) 0.65648(10) 0.80949(6) 0.0300(4) Uani 1 d . .
H23 H 0.2184 0.6617 0.8383 0.036 Uiso 1 calc . .
C24 C 0.22352(8) 0.72832(11) 0.79138(7) 0.0384(4) Uani 1 d . .
H24A H 0.2537 0.7546 0.8071 0.058 Uiso 1 calc . .
H24B H 0.1891 0.752 0.792 0.058 Uiso 1 calc . .
H24C H 0.2287 0.7245 0.7634 0.058 Uiso 1 calc . .
C25 C 0.17247(8) 0.61638(12) 0.78738(7) 0.0425(5) Uani 1 d . .
H25A H 0.1743 0.6126 0.7587 0.064 Uiso 1 calc . .
H25B H 0.1391 0.6407 0.7903 0.064 Uiso 1 calc . .
H25C H 0.1723 0.5702 0.7991 0.064 Uiso 1 calc . .
C26 C 0.39055(7) 0.52016(10) 0.87799(6) 0.0314(4) Uani 1 d . .
H26 H 0.3677 0.5155 0.8992 0.038 Uiso 1 calc . .
C27 C 0.43842(9) 0.56765(12) 0.89475(7) 0.0426(5) Uani 1 d . .
H27A H 0.4619 0.5726 0.8747 0.064 Uiso 1 calc . .
H27B H 0.4594 0.5478 0.9196 0.064 Uiso 1 calc . .
H27C H 0.4246 0.613 0.9006 0.064 Uiso 1 calc . .
C28 C 0.41144(9) 0.44841(11) 0.87010(7) 0.0430(5) Uani 1 d . .
H28A H 0.3808 0.4195 0.8575 0.065 Uiso 1 calc . .
H28B H 0.4291 0.4277 0.8957 0.065 Uiso 1 calc . .
H28C H 0.4378 0.4521 0.852 0.065 Uiso 1 calc . .
C29 C 0.47552(7) 0.79487(9) 0.77171(5) 0.0259(3) Uani 1 d . .
C30 C 0.49860(7) 0.78484(10) 0.81294(6) 0.0299(4) Uani 1 d . .
C31 C 0.50544(8) 0.71734(11) 0.82812(6) 0.0355(4) Uani 1 d . .
H31 H 0.5211 0.7104 0.8558 0.043 Uiso 1 calc . .
C32 C 0.48995(8) 0.66088(10) 0.80381(7) 0.0374(4) Uani 1 d . .
H32 H 0.4946 0.6157 0.8147 0.045 Uiso 1 calc . .
C33 C 0.46756(8) 0.67069(10) 0.76349(7) 0.0351(4) Uani 1 d . .
H33 H 0.4569 0.6318 0.7468 0.042 Uiso 1 calc . .
C34 C 0.46032(7) 0.73647(9) 0.74684(6) 0.0297(4) Uani 1 d . .
C35 C 0.51616(8) 0.84457(11) 0.84127(6) 0.0364(4) Uani 1 d . .
H35 H 0.505 0.8881 0.8261 0.044 Uiso 1 calc . .
C36 C 0.48848(10) 0.84314(14) 0.87785(7) 0.0473(5) Uani 1 d . .
H36A H 0.4489 0.8418 0.8688 0.071 Uiso 1 calc . .
H36B H 0.4985 0.8845 0.8942 0.071 Uiso 1 calc . .
H36C H 0.5003 0.8021 0.8941 0.071 Uiso 1 calc . .
C37 C 0.57825(9) 0.84612(15) 0.85462(8) 0.0530(6) Uani 1 d . .
H37A H 0.5903 0.8047 0.8704 0.079 Uiso 1 calc . .
H37B H 0.5888 0.8871 0.8712 0.079 Uiso 1 calc . .
H37C H 0.5953 0.8475 0.8308 0.079 Uiso 1 calc . .
C38 C 0.43504(8) 0.74359(10) 0.70247(6) 0.0340(4) Uani 1 d . .
H38 H 0.4386 0.7929 0.6948 0.041 Uiso 1 calc . .
C39 C 0.46352(11) 0.69991(15) 0.67514(8) 0.0566(6) Uani 1 d . .
H39A H 0.5025 0.7108 0.6803 0.085 Uiso 1 calc . .
H39B H 0.4479 0.7098 0.6468 0.085 Uiso 1 calc . .
H39C H 0.4585 0.651 0.6807 0.085 Uiso 1 calc . .
C40 C 0.37419(9) 0.72660(13) 0.69537(7) 0.0482(5) Uani 1 d . .
H40A H 0.3693 0.6783 0.7023 0.072 Uiso 1 calc . .
H40B H 0.3581 0.7344 0.6669 0.072 Uiso 1 calc . .
H40C H 0.3562 0.7563 0.7124 0.072 Uiso 1 calc . .
C41 C 0.56960(8) 0.85480(12) 0.72599(7) 0.0430(5) Uani 1 d . .
H41A H 0.5551 0.8235 0.7038 0.065 Uiso 1 calc . .
H41B H 0.5849 0.8279 0.75 0.065 Uiso 1 calc . .
H41C H 0.5982 0.8835 0.7183 0.065 Uiso 1 calc . .
C42 C 0.54270(10) 0.98036(11) 0.77295(7) 0.0430(5) Uani 1 d . .
H42A H 0.5661 1.0103 0.7602 0.065 Uiso 1 calc . .
H42B H 0.564 0.96 0.7975 0.065 Uiso 1 calc . .
H42C H 0.5128 1.0075 0.7799 0.065 Uiso 1 calc . .
C43 C 0.40726(9) 0.88721(11) 0.63345(6) 0.0384(4) Uani 1 d . .
H43A H 0.4404 0.8783 0.6228 0.058 Uiso 1 calc . .
H43B H 0.378 0.9013 0.6114 0.058 Uiso 1 calc . .
H43C H 0.3965 0.8452 0.646 0.058 Uiso 1 calc . .
C44 C 0.40978(8) 1.03821(10) 0.64188(6) 0.0324(4) Uani 1 d . .
H44A H 0.4167 1.078 0.66 0.049 Uiso 1 calc . .
H44B H 0.3722 1.0399 0.6269 0.049 Uiso 1 calc . .
H44C H 0.4349 1.0393 0.6228 0.049 Uiso 1 calc . .
C45 C 0.32955(7) 0.99104(9) 0.70207(5) 0.0262(3) Uani 1 d . .
C46 C 0.28095(7) 0.95686(11) 0.68485(5) 0.0309(4) Uani 1 d . .
C47 C 0.23183(8) 0.99371(12) 0.67855(6) 0.0406(5) Uani 1 d . .
H47 H 0.1989 0.9708 0.6673 0.049 Uiso 1 calc . .
C48 C 0.23041(8) 1.06225(13) 0.68830(7) 0.0459(5) Uani 1 d . .
H48 H 0.1968 1.0864 0.6837 0.055 Uiso 1 calc . .
C49 C 0.27822(8) 1.09603(11) 0.70494(7) 0.0408(5) Uani 1 d . .
H49 H 0.277 1.1435 0.7115 0.049 Uiso 1 calc . .
C50 C 0.32804(7) 1.06152(10) 0.71226(6) 0.0309(4) Uani 1 d . .
C51 C 0.27992(8) 0.88184(11) 0.67259(6) 0.0360(4) Uani 1 d . .
H51 H 0.3181 0.864 0.679 0.043 Uiso 1 calc . .
C52 C 0.24521(10) 0.83868(13) 0.69644(8) 0.0490(5) Uani 1 d . .
H52A H 0.2599 0.8429 0.7254 0.073 Uiso 1 calc . .
H52B H 0.2461 0.7902 0.6884 0.073 Uiso 1 calc . .
H52C H 0.2076 0.8553 0.6907 0.073 Uiso 1 calc . .
C53 C 0.25919(11) 0.87283(16) 0.62735(7) 0.0575(7) Uani 1 d . .
H53A H 0.2207 0.8858 0.6207 0.086 Uiso 1 calc . .
H53B H 0.2633 0.8246 0.6199 0.086 Uiso 1 calc . .
H53C H 0.2803 0.9023 0.6124 0.086 Uiso 1 calc . .
C54 C 0.37920(8) 1.09935(10) 0.73277(6) 0.0349(4) Uani 1 d . .
H54 H 0.4109 1.0776 0.7234 0.042 Uiso 1 calc . .
C55 C 0.38757(10) 1.09000(14) 0.77831(7) 0.0507(6) Uani 1 d . .
H55A H 0.3578 1.1125 0.7885 0.076 Uiso 1 calc . .
H55B H 0.4223 1.1107 0.791 0.076 Uiso 1 calc . .
H55C H 0.388 1.0408 0.7847 0.076 Uiso 1 calc . .
C56 C 0.37924(10) 1.17605(11) 0.72216(9) 0.0522(6) Uani 1 d . .
H56A H 0.3725 1.1815 0.6928 0.078 Uiso 1 calc . .
H56B H 0.4147 1.1961 0.7338 0.078 Uiso 1 calc . .
H56C H 0.3506 1.1996 0.7331 0.078 Uiso 1 calc . .
C57 C 0.36846(7) 1.03383(10) 0.96059(6) 0.0295(4) Uani 1 d . .
C58 C 0.41610(7) 1.04057(11) 0.94408(6) 0.0330(4) Uani 1 d . .
C59 C 0.45228(8) 0.98510(13) 0.94713(6) 0.0421(5) Uani 1 d . .
H59 H 0.4845 0.9892 0.9363 0.05 Uiso 1 calc . .
C60 C 0.44189(9) 0.92426(13) 0.96568(7) 0.0474(5) Uani 1 d . .
H60 H 0.4665 0.8867 0.967 0.057 Uiso 1 calc . .
C61 C 0.39580(10) 0.91818(11) 0.98227(7) 0.0441(5) Uani 1 d . .
H61 H 0.3892 0.8765 0.9953 0.053 Uiso 1 calc . .
C62 C 0.35845(8) 0.97263(10) 0.98024(6) 0.0352(4) Uani 1 d . .
C63 C 0.42733(8) 1.10556(12) 0.92196(6) 0.0383(4) Uani 1 d . .
H63 H 0.4073 1.1442 0.9322 0.046 Uiso 1 calc . .
C64 C 0.40514(10) 1.09825(15) 0.87684(7) 0.0549(6) Uani 1 d . .
H64A H 0.4241 1.0607 0.8659 0.082 Uiso 1 calc . .
H64B H 0.4109 1.1413 0.8631 0.082 Uiso 1 calc . .
H64C H 0.3661 1.0881 0.8725 0.082 Uiso 1 calc . .
C65 C 0.48743(9) 1.12570(15) 0.92841(8) 0.0539(6) Uani 1 d . .
H65A H 0.5025 1.1273 0.9574 0.081 Uiso 1 calc . .
H65B H 0.4909 1.1711 0.9165 0.081 Uiso 1 calc . .
H65C H 0.5074 1.0916 0.9155 0.081 Uiso 1 calc . .
C66 C 0.30881(11) 0.96334(12) 0.99948(8) 0.0475(5) Uani 1 d . .
H66 H 0.2877 1.0074 0.9962 0.057 Uiso 1 calc . .
C67 C 0.27193(12) 0.90632(14) 0.97822(11) 0.0667(8) Uani 1 d . .
H67A H 0.2595 0.9187 0.9498 0.1 Uiso 1 calc . .
H67B H 0.2404 0.9008 0.9913 0.1 Uiso 1 calc . .
H67C H 0.2923 0.863 0.9799 0.1 Uiso 1 calc . .
C68 C 0.32625(16) 0.94909(16) 1.04496(9) 0.0738(9) Uani 1 d . .
H68A H 0.3447 0.9044 1.0489 0.111 Uiso 1 calc . .
H68B H 0.294 0.9485 1.0576 0.111 Uiso 1 calc . .
H68C H 0.3512 0.9854 1.0573 0.111 Uiso 1 calc . .
C69 C 0.40855(9) 1.16454(13) 1.01894(7) 0.0469(5) Uani 1 d . .
H69A H 0.4287 1.1826 0.999 0.07 Uiso 1 calc . .
H69B H 0.4244 1.1204 1.0293 0.07 Uiso 1 calc . .
H69C H 0.4108 1.1973 1.0413 0.07 Uiso 1 calc . .
C70 C 0.29787(10) 1.13241(13) 1.03560(7) 0.0488(5) Uani 1 d . .
H70A H 0.2988 1.1726 1.0533 0.073 Uiso 1 calc . .
H70B H 0.3145 1.0929 1.0514 0.073 Uiso 1 calc . .
H70C H 0.26 1.1215 1.0236 0.073 Uiso 1 calc . .
C71 C 0.22245(10) 1.31200(11) 0.94054(8) 0.0489(6) Uani 1 d . .
H71A H 0.2028 1.2945 0.961 0.073 Uiso 1 calc . .
H71B H 0.1966 1.3212 0.9154 0.073 Uiso 1 calc . .
H71C H 0.2414 1.3547 0.9503 0.073 Uiso 1 calc . .
C72 C 0.32086(10) 1.28409(12) 0.90073(8) 0.0507(6) Uani 1 d . .
H72A H 0.3408 1.3225 0.9156 0.076 Uiso 1 calc . .
H72B H 0.3004 1.3008 0.8749 0.076 Uiso 1 calc . .
H72C H 0.3467 1.2486 0.8958 0.076 Uiso 1 calc . .
C73 C 0.18473(8) 1.17249(10) 0.88890(7) 0.0350(4) Uani 1 d . .
C74 C 0.17069(8) 1.18561(10) 0.84700(7) 0.0403(5) Uani 1 d . .
C75 C 0.11580(9) 1.18159(11) 0.82823(8) 0.0500(6) Uani 1 d . .
H75 H 0.106 1.1902 0.8001 0.06 Uiso 1 calc . .
C76 C 0.07590(9) 1.16550(12) 0.84961(9) 0.0558(7) Uani 1 d . .
H76 H 0.0389 1.163 0.8362 0.067 Uiso 1 calc . .
C77 C 0.08951(9) 1.15296(12) 0.89035(9) 0.0521(6) Uani 1 d . .
H77 H 0.0617 1.1418 0.9049 0.063 Uiso 1 calc . .
C78 C 0.14382(8) 1.15630(10) 0.91095(8) 0.0417(5) Uani 1 d . .
C79 C 0.21240(9) 1.20482(11) 0.82200(7) 0.0435(5) Uani 1 d . .
H79 H 0.2493 1.1996 0.8393 0.052 Uiso 1 calc . .
C80 C 0.20965(16) 1.15794(15) 0.78539(10) 0.0721(9) Uani 1 d . .
H80A H 0.2152 1.11 0.7944 0.108 Uiso 1 calc . .
H80B H 0.2381 1.1712 0.7705 0.108 Uiso 1 calc . .
H80C H 0.1739 1.1625 0.7678 0.108 Uiso 1 calc . .
C81 C 0.20564(11) 1.28013(12) 0.80855(9) 0.0546(6) Uani 1 d . .
H81A H 0.1705 1.286 0.7903 0.082 Uiso 1 calc . .
H81B H 0.2351 1.2929 0.7945 0.082 Uiso 1 calc . .
H81C H 0.207 1.3097 0.8323 0.082 Uiso 1 calc . .
C82 C 0.15729(9) 1.14199(13) 0.95566(8) 0.0486(5) Uani 1 d . .
H82 H 0.1939 1.1626 0.9661 0.058 Uiso 1 calc . .
C83 C 0.16219(11) 1.06396(14) 0.96345(9) 0.0573(6) Uani 1 d . .
H83A H 0.1273 1.0417 0.9526 0.086 Uiso 1 calc . .
H83B H 0.1718 1.0555 0.9926 0.086 Uiso 1 calc . .
H83C H 0.1905 1.045 0.9501 0.086 Uiso 1 calc . .
C84 C 0.11710(15) 1.1741(2) 0.97968(13) 0.0898(12) Uani 1 d . .
H84A H 0.1129 1.2233 0.9733 0.135 Uiso 1 calc . .
H84B H 0.1311 1.1684 1.0086 0.135 Uiso 1 calc . .
H84C H 0.0817 1.1512 0.9724 0.135 Uiso 1 calc . .
C85 C 0.02719(7) 0.89770(9) 0.82156(6) 0.0279(3) Uani 1 d . .
C86 C 0.06675(8) 0.87060(9) 0.85322(6) 0.0318(4) Uani 1 d . .
C87 C 0.07180(8) 0.89879(11) 0.89187(6) 0.0373(4) Uani 1 d . .
H87 H 0.0979 0.88 0.9133 0.045 Uiso 1 calc . .
C88 C 0.03971(9) 0.95342(12) 0.89981(6) 0.0411(5) Uani 1 d . .
H88 H 0.044 0.9721 0.9262 0.049 Uiso 1 calc . .
C89 C 0.00135(8) 0.98031(11) 0.86859(7) 0.0380(4) Uani 1 d . .
H89 H -0.0204 1.0181 0.8738 0.046 Uiso 1 calc . .
C90 C -0.00588(7) 0.95298(10) 0.82986(6) 0.0318(4) Uani 1 d . .
C91 C 0.10356(8) 0.81079(10) 0.84731(6) 0.0381(4) Uani 1 d . .
H91 H 0.0985 0.8011 0.8177 0.046 Uiso 1 calc . .
C92 C 0.16363(9) 0.82790(12) 0.86268(7) 0.0458(5) Uani 1 d . .
H92A H 0.1744 0.866 0.8468 0.069 Uiso 1 calc . .
H92B H 0.1859 0.7873 0.8599 0.069 Uiso 1 calc . .
H92C H 0.169 0.8414 0.8912 0.069 Uiso 1 calc . .
C93 C 0.08704(11) 0.74639(11) 0.86812(8) 0.0531(6) Uani 1 d . .
H93A H 0.0936 0.7538 0.8974 0.08 Uiso 1 calc . .
H93B H 0.1086 0.707 0.862 0.08 Uiso 1 calc . .
H93C H 0.0483 0.737 0.8584 0.08 Uiso 1 calc . .
C94 C -0.04912(8) 0.98405(10) 0.79697(7) 0.0351(4) Uani 1 d . .
H94 H -0.0569 0.9498 0.7745 0.042 Uiso 1 calc . .
C95 C -0.02788(9) 1.04961(11) 0.77996(8) 0.0443(5) Uani 1 d . .
H95A H -0.02 1.0844 0.8013 0.066 Uiso 1 calc . .
H95B H -0.0555 1.0674 0.7578 0.066 Uiso 1 calc . .
H95C H 0.0054 1.039 0.7699 0.066 Uiso 1 calc . .
C96 C -0.10288(9) 0.99890(14) 0.81085(9) 0.0528(6) Uani 1 d . .
H96A H -0.1141 0.958 0.8242 0.079 Uiso 1 calc . .
H96B H -0.131 1.0105 0.7874 0.079 Uiso 1 calc . .
H96C H -0.0979 1.0377 0.8298 0.079 Uiso 1 calc . .
C97 C -0.07618(9) 0.79596(11) 0.79906(7) 0.0411(5) Uani 1 d . .
H97A H -0.0966 0.8391 0.7987 0.062 Uiso 1 calc . .
H97B H -0.0574 0.7861 0.8267 0.062 Uiso 1 calc . .
H97C H -0.1014 0.7583 0.7894 0.062 Uiso 1 calc . .
C98 C 0.00910(8) 0.71962(10) 0.76290(7) 0.0387(4) Uani 1 d . .
H98A H -0.0181 0.6846 0.7523 0.058 Uiso 1 calc . .
H98B H 0.0279 0.7061 0.7899 0.058 Uiso 1 calc . .
H98C H 0.0356 0.7237 0.745 0.058 Uiso 1 calc . .
C99 C -0.09034(8) 0.95234(11) 0.68775(7) 0.0390(4) Uani 1 d . .
H99A H -0.1265 0.9369 0.6911 0.059 Uiso 1 calc . .
H99B H -0.0936 0.9794 0.6629 0.059 Uiso 1 calc . .
H99C H -0.0741 0.9809 0.7109 0.059 Uiso 1 calc . .
C100 C -0.06805(8) 0.83970(11) 0.63326(6) 0.0376(4) Uani 1 d . .
H10A H -0.0445 0.8008 0.6295 0.056 Uiso 1 calc . .
H10B H -0.0654 0.8753 0.6131 0.056 Uiso 1 calc . .
H10C H -0.1058 0.8238 0.63 0.056 Uiso 1 calc . .
C101 C 0.05100(7) 0.90251(10) 0.66149(5) 0.0286(4) Uani 1 d . .
C102 C 0.07277(7) 0.84408(10) 0.64517(6) 0.0327(4) Uani 1 d . .
C103 C 0.09997(9) 0.85292(12) 0.61328(7) 0.0417(5) Uani 1 d . .
H103 H 0.1151 0.814 0.6024 0.05 Uiso 1 calc . .
C104 C 0.10547(9) 0.91753(13) 0.59706(7) 0.0463(5) Uani 1 d . .
H104 H 0.1242 0.9227 0.5752 0.056 Uiso 1 calc . .
C105 C 0.08361(9) 0.97421(12) 0.61275(7) 0.0419(5) Uani 1 d . .
H105 H 0.0874 1.0184 0.6015 0.05 Uiso 1 calc . .
C106 C 0.05591(7) 0.96799(10) 0.64488(6) 0.0330(4) Uani 1 d . .
C107 C 0.06746(8) 0.77227(10) 0.66215(7) 0.0360(4) Uani 1 d . .
H107 H 0.0343 0.7723 0.6747 0.043 Uiso 1 calc . .
C108 C 0.05975(11) 0.71556(13) 0.63002(9) 0.0570(7) Uani 1 d . .
H10D H 0.0292 0.7275 0.6084 0.085 Uiso 1 calc . .
H10E H 0.0522 0.6718 0.6423 0.085 Uiso 1 calc . .
H10F H 0.093 0.7111 0.6188 0.085 Uiso 1 calc . .
C109 C 0.11625(9) 0.75492(12) 0.69551(8) 0.0489(6) Uani 1 d . .
H10G H 0.1492 0.7513 0.6838 0.073 Uiso 1 calc . .
H10H H 0.1097 0.711 0.7081 0.073 Uiso 1 calc . .
H10I H 0.1211 0.7914 0.716 0.073 Uiso 1 calc . .
C110 C 0.03110(8) 1.03227(10) 0.65973(7) 0.0378(4) Uani 1 d . .
H110 H 0.0138 1.0186 0.683 0.045 Uiso 1 calc . .
C111 C -0.01370(10) 1.06150(13) 0.62655(9) 0.0547(6) Uani 1 d . .
H11D H 0.0025 1.0775 0.6039 0.082 Uiso 1 calc . .
H11E H -0.0316 1.1002 0.6374 0.082 Uiso 1 calc . .
H11F H -0.0406 1.0255 0.6172 0.082 Uiso 1 calc . .
C112 C 0.07421(10) 1.08718(12) 0.67490(9) 0.0526(6) Uani 1 d . .
H11G H 0.102 1.0676 0.6963 0.079 Uiso 1 calc . .
H11H H 0.0569 1.1266 0.6856 0.079 Uiso 1 calc . .
H11I H 0.0912 1.1024 0.6525 0.079 Uiso 1 calc . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -1 21 0.0646
-2 -4 21 0.0688
-4 -1 -20 0.0505
4 11 -9 0.0928
12 4 -16 0.1021
-13 1 16 0.1359
-9 10 7 0.1193
13 -4 -15 0.12
-6 -10 12 0.0965
6 9 11 0.0759
8 11 -1 0.0817
8 8 -15 0.099
-2 -5 -19 0.085
13 6 4 0.087
12 8 -6 0.0867
9 0 15 0.0903
11 -7 6 0.1065
16 -1 -3 0.1006
-14 6 -3 0.118
-8 9 -9 0.0987
-12 -3 16 0.1186
-8 4 -16 0.0689
-6 -9 15 0.0812
2 11 11 0.0907
-1 8 17 0.0912
6 12 -1 0.084
10 9 4 0.073
-5 -4 -18 0.0672
2 -5 19 0.0618
-6 -8 17 0.0747
15 -2 -11 0.1107
12 6 -14 0.0937
-6 11 -4 0.1059
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
S1 K1 S2 88.008(16) . . ?
S1 K1 C19 108.08(4) . . ?
S2 K1 C19 117.25(4) . . ?
S1 K1 C31 107.62(4) . . ?
S2 K1 C31 102.25(4) . . ?
C19 K1 C31 126.66(5) . . ?
S1 K1 C32 123.98(4) . . ?
S2 K1 C32 118.23(4) . . ?
C19 K1 C32 101.87(5) . . ?
C31 K1 C32 24.88(6) . . ?
S1 K1 C18 82.97(4) . . ?
S2 K1 C18 117.62(3) . . ?
C19 K1 C18 25.10(5) . . ?
C31 K1 C18 139.27(5) . . ?
C32 K1 C18 117.59(5) . . ?
S1 K1 C20 120.65(4) . . ?
S2 K1 C20 133.58(4) . . ?
C19 K1 C20 24.58(5) . . ?
C31 K1 C20 102.15(5) . . ?
C32 K1 C20 77.46(5) . . ?
C18 K1 C20 43.75(5) . . ?
S1 K1 C33 148.23(4) . . ?
S2 K1 C33 107.20(4) . . ?
C19 K1 C33 89.88(5) . . ?
C31 K1 C33 42.77(5) . . ?
C32 K1 C33 24.33(5) . . ?
C18 K1 C33 112.13(5) . . ?
C20 K1 C33 68.38(5) . . ?
S1 K1 C30 110.31(4) . . ?
S2 K1 C30 77.83(3) . . ?
C19 K1 C30 139.12(5) . . ?
C31 K1 C30 24.68(5) . . ?
C32 K1 C30 43.53(5) . . ?
C18 K1 C30 160.74(5) . . ?
C20 K1 C30 117.53(5) . . ?
C33 K1 C30 49.50(5) . . ?
S1 K1 C17 70.83(3) . . ?
S2 K1 C17 135.62(3) . . ?
C19 K1 C17 43.16(4) . . ?
C31 K1 C17 121.00(5) . . ?
C32 K1 C17 105.82(5) . . ?
C18 K1 C17 24.70(4) . . ?
C20 K1 C17 49.83(5) . . ?
C33 K1 C17 111.09(5) . . ?
C30 K1 C17 145.67(4) . . ?
S1 K1 C21 106.70(4) . . ?
S2 K1 C21 157.42(4) . . ?
C19 K1 C21 42.39(5) . . ?
C31 K1 C21 89.76(5) . . ?
C32 K1 C21 67.89(5) . . ?
C18 K1 C21 49.93(5) . . ?
C20 K1 C21 23.84(5) . . ?
C33 K1 C21 69.06(5) . . ?
C30 K1 C21 111.42(5) . . ?
C17 K1 C21 42.04(4) . . ?
S1 K1 C22 83.32(3) . . ?
S2 K1 C22 159.56(3) . . ?
C19 K1 C22 49.45(5) . . ?
C31 K1 C22 98.02(5) . . ?
C32 K1 C22 81.77(5) . . ?
C18 K1 C22 42.99(4) . . ?
C20 K1 C22 42.00(5) . . ?
C33 K1 C22 89.52(5) . . ?
C30 K1 C22 122.55(5) . . ?
C17 K1 C22 24.08(4) . . ?
C21 K1 C22 23.41(4) . . ?
S1 K2 S3 132.65(2) . . ?
S1 K2 C61 88.48(4) . . ?
S3 K2 C61 105.82(4) . . ?
S1 K2 C60 92.31(5) . . ?
S3 K2 C60 119.50(4) . . ?
C61 K2 C60 25.05(6) . . ?
S1 K2 S2 87.922(16) . . ?
S3 K2 S2 93.888(16) . . ?
C61 K2 S2 156.10(5) . . ?
C60 K2 S2 131.65(5) . . ?
S1 K2 C62 106.68(4) . . ?
S3 K2 C62 80.98(4) . . ?
C61 K2 C62 24.88(5) . . ?
C60 K2 C62 43.65(5) . . ?
S2 K2 C62 164.08(4) . . ?
S1 K2 C59 114.27(4) . . ?
S3 K2 C59 105.90(4) . . ?
C61 K2 C59 42.81(6) . . ?
C60 K2 C59 24.17(6) . . ?
S2 K2 C59 119.09(4) . . ?
C62 K2 C59 49.39(5) . . ?
S1 K2 C57 129.83(3) . . ?
S3 K2 C57 70.06(3) . . ?
C61 K2 C57 42.52(5) . . ?
C60 K2 C57 49.45(5) . . ?
S2 K2 C57 140.49(4) . . ?
C62 K2 C57 23.80(5) . . ?
C59 K2 C57 41.45(5) . . ?
S1 K2 C58 134.21(4) . . ?
S3 K2 C58 82.56(3) . . ?
C61 K2 C58 49.21(5) . . ?
C60 K2 C58 42.08(5) . . ?
S2 K2 C58 122.74(4) . . ?
C62 K2 C58 41.86(5) . . ?
C59 K2 C58 23.35(5) . . ?
C57 K2 C58 23.39(4) . . ?
S1 K2 K3 115.946(16) . . ?
S3 K2 K3 48.448(12) . . ?
C61 K2 K3 152.37(4) . . ?
C60 K2 K3 149.69(5) . . ?
S2 K2 K3 45.476(11) . . ?
C62 K2 K3 128.00(4) . . ?
C59 K2 K3 125.55(4) . . ?
C57 K2 K3 110.46(3) . . ?
C58 K2 K3 109.56(3) . . ?
S1 K2 K1 43.904(12) . . ?
S3 K2 K1 128.552(15) . . ?
C61 K2 K1 122.98(4) . . ?
C60 K2 K1 111.81(4) . . ?
S2 K2 K1 45.250(11) . . ?
C62 K2 K1 146.83(4) . . ?
C59 K2 K1 120.25(4) . . ?
C57 K2 K1 160.88(3) . . ?
C58 K2 K1 141.33(3) . . ?
K3 K2 K1 84.637(11) . . ?
S4 K3 S2 132.80(2) . . ?
S4 K3 C47 85.15(4) . . ?
S2 K3 C47 104.36(4) . . ?
S4 K3 S3 87.844(17) . . ?
S2 K3 S3 91.707(15) . . ?
C47 K3 S3 163.05(5) . . ?
S4 K3 C48 86.74(4) . . ?
S2 K3 C48 120.32(4) . . ?
C47 K3 C48 24.40(6) . . ?
S3 K3 C48 139.80(5) . . ?
S4 K3 C46 105.00(4) . . ?
S2 K3 C46 79.80(4) . . ?
C47 K3 C46 24.93(5) . . ?
S3 K3 C46 167.15(4) . . ?
C48 K3 C46 43.27(6) . . ?
S4 K3 C49 107.56(4) . . ?
S2 K3 C49 109.97(4) . . ?
C47 K3 C49 42.23(6) . . ?
S3 K3 C49 127.00(4) . . ?
C48 K3 C49 23.88(6) . . ?
C46 K3 C49 49.32(5) . . ?
S4 K3 C45 127.74(3) . . ?
S2 K3 C45 71.34(3) . . ?
C47 K3 C45 42.91(4) . . ?
S3 K3 C45 143.28(3) . . ?
C48 K3 C45 49.54(5) . . ?
C46 K3 C45 24.28(4) . . ?
C49 K3 C45 41.73(5) . . ?
S4 K3 C50 128.79(4) . . ?
S2 K3 C50 86.63(3) . . ?
C47 K3 C50 49.30(5) . . ?
S3 K3 C50 128.18(4) . . ?
C48 K3 C50 42.05(5) . . ?
C46 K3 C50 42.36(5) . . ?
C49 K3 C50 23.46(5) . . ?
C45 K3 C50 23.77(4) . . ?
S4 K3 K2 115.584(18) . . ?
S2 K3 K2 47.051(11) . . ?
C47 K3 K2 151.26(4) . . ?
S3 K3 K2 44.691(11) . . ?
C48 K3 K2 157.41(4) . . ?
C46 K3 K2 126.38(3) . . ?
C49 K3 K2 134.30(4) . . ?
C45 K3 K2 112.01(3) . . ?
C50 K3 K2 115.52(3) . . ?
S4 K3 K4 43.742(13) . . ?
S2 K3 K4 125.564(15) . . ?
C47 K3 K4 124.13(4) . . ?
S3 K3 K4 44.956(11) . . ?
C48 K3 K4 113.84(4) . . ?
C46 K3 K4 147.60(3) . . ?
C49 K3 K4 122.06(4) . . ?
C45 K3 K4 163.05(3) . . ?
C50 K3 K4 142.89(3) . . ?
K2 K3 K4 83.125(11) . . ?
S4 K4 S3 90.316(17) . . ?
S4 K4 C76 113.71(6) . . ?
S3 K4 C76 116.13(4) . . ?
S4 K4 C87 105.60(4) . . ?
S3 K4 C87 111.83(4) . . ?
C76 K4 C87 115.99(7) . . ?
S4 K4 C77 138.67(6) . . ?
S3 K4 C77 107.79(4) . . ?
C76 K4 C77 24.97(8) . . ?
C87 K4 C77 101.56(7) . . ?
S4 K4 C75 98.73(5) . . ?
S3 K4 C75 98.23(4) . . ?
C76 K4 C75 24.70(7) . . ?
C87 K4 C75 140.69(7) . . ?
C77 K4 C75 43.20(8) . . ?
S4 K4 C86 80.69(4) . . ?
S3 K4 C86 114.43(4) . . ?
C76 K4 C86 126.93(6) . . ?
C87 K4 C86 24.98(5) . . ?
C77 K4 C86 121.10(6) . . ?
C75 K4 C86 147.32(5) . . ?
S4 K4 C88 119.78(4) . . ?
S3 K4 C88 127.46(4) . . ?
C76 K4 C88 91.37(7) . . ?
C87 K4 C88 24.64(6) . . ?
C77 K4 C88 78.31(6) . . ?
C75 K4 C88 116.07(7) . . ?
C86 K4 C88 43.59(5) . . ?
S4 K4 C78 146.02(5) . . ?
S3 K4 C78 83.72(4) . . ?
C76 K4 C78 43.36(6) . . ?
C87 K4 C78 107.67(6) . . ?
C77 K4 C78 24.44(5) . . ?
C75 K4 C78 49.64(6) . . ?
C86 K4 C78 132.03(6) . . ?
C88 K4 C78 89.46(6) . . ?
S4 K4 C85 70.36(3) . . ?
S3 K4 C85 134.04(3) . . ?
C76 K4 C85 109.82(5) . . ?
C87 K4 C85 42.74(5) . . ?
C77 K4 C85 114.16(5) . . ?
C75 K4 C85 125.06(5) . . ?
C86 K4 C85 24.23(4) . . ?
C88 K4 C85 49.48(5) . . ?
C78 K4 C85 134.53(5) . . ?
S4 K4 C74 104.15(4) . . ?
S3 K4 C74 74.89(4) . . ?
C76 K4 C74 42.91(6) . . ?
C87 K4 C74 149.40(6) . . ?
C77 K4 C74 49.59(6) . . ?
C75 K4 C74 24.01(5) . . ?
C86 K4 C74 169.77(5) . . ?
C88 K4 C74 127.81(6) . . ?
C78 K4 C74 42.03(6) . . ?
C85 K4 C74 149.03(5) . . ?
S4 K4 C89 107.21(4) . . ?
S3 K4 C89 151.13(4) . . ?
C76 K4 C89 78.19(6) . . ?
C87 K4 C89 42.06(5) . . ?
C77 K4 C89 74.12(6) . . ?
C75 K4 C89 101.43(6) . . ?
C86 K4 C89 49.25(5) . . ?
C88 K4 C89 23.67(5) . . ?
C78 K4 C89 93.09(5) . . ?
C85 K4 C89 41.44(5) . . ?
C74 K4 C89 120.53(5) . . ?
Al1 S1 K2 156.21(3) . . ?
Al1 S1 K1 104.63(2) . . ?
K2 S1 K1 93.191(17) . . ?
Al2 S2 K3 103.76(2) . . ?
Al2 S2 K1 103.49(2) . . ?
K3 S2 K1 142.008(19) . . ?
Al2 S2 K2 139.97(3) . . ?
K3 S2 K2 87.473(15) . . ?
K1 S2 K2 88.415(15) . . ?
Al3 S3 K2 106.39(2) . . ?
Al3 S3 K4 104.34(2) . . ?
K2 S3 K4 140.05(2) . . ?
Al3 S3 K3 138.01(3) . . ?
K2 S3 K3 86.861(16) . . ?
K4 S3 K3 87.091(15) . . ?
Al4 S4 K3 152.25(3) . . ?
Al4 S4 K4 106.12(3) . . ?
K3 S4 K4 93.007(17) . . ?
O1 Si1 N1 106.89(7) . . ?
O1 Si1 C14 110.18(10) . . ?
N1 Si1 C14 112.03(9) . . ?
O1 Si1 C13 106.52(10) . . ?
N1 Si1 C13 114.50(9) . . ?
C14 Si1 C13 106.58(11) . . ?
O1 Si2 N2 107.69(7) . . ?
O1 Si2 C15 108.82(8) . . ?
N2 Si2 C15 110.24(8) . . ?
O1 Si2 C16 107.07(9) . . ?
N2 Si2 C16 111.97(9) . . ?
C15 Si2 C16 110.89(9) . . ?
O2 Si3 N3 107.40(7) . . ?
O2 Si3 C41 110.74(9) . . ?
N3 Si3 C41 111.16(9) . . ?
O2 Si3 C42 104.94(9) . . ?
N3 Si3 C42 111.95(9) . . ?
C41 Si3 C42 110.43(11) . . ?
O2 Si4 N4 105.42(7) . . ?
O2 Si4 C44 111.44(8) . . ?
N4 Si4 C44 111.96(8) . . ?
O2 Si4 C43 108.20(9) . . ?
N4 Si4 C43 115.52(9) . . ?
C44 Si4 C43 104.38(9) . . ?
O3 Si5 N5 106.73(8) . . ?
O3 Si5 C69 110.34(10) . . ?
N5 Si5 C69 110.95(9) . . ?
O3 Si5 C70 106.23(11) . . ?
N5 Si5 C70 115.01(10) . . ?
C69 Si5 C70 107.47(11) . . ?
O3 Si6 N6 106.40(8) . . ?
O3 Si6 C71 109.79(10) . . ?
N6 Si6 C71 111.06(9) . . ?
O3 Si6 C72 105.45(10) . . ?
N6 Si6 C72 112.76(10) . . ?
C71 Si6 C72 111.10(12) . . ?
O4 Si7 N7 107.82(7) . . ?
O4 Si7 C97 109.27(9) . . ?
N7 Si7 C97 111.49(9) . . ?
O4 Si7 C98 106.07(9) . . ?
N7 Si7 C98 112.69(8) . . ?
C97 Si7 C98 109.32(10) . . ?
O4 Si8 N8 106.16(7) . . ?
O4 Si8 C100 111.80(8) . . ?
N8 Si8 C100 111.63(9) . . ?
O4 Si8 C99 106.72(9) . . ?
N8 Si8 C99 114.29(9) . . ?
C100 Si8 C99 106.24(10) . . ?
N2 Al1 N1 108.80(7) . . ?
N2 Al1 S1 122.45(5) . . ?
N1 Al1 S1 128.69(6) . . ?
N4 Al2 N3 109.65(7) . . ?
N4 Al2 S2 127.17(5) . . ?
N3 Al2 S2 123.17(5) . . ?
N6 Al3 N5 110.00(8) . . ?
N6 Al3 S3 123.44(6) . . ?
N5 Al3 S3 126.54(6) . . ?
N8 Al4 N7 108.90(7) . . ?
N8 Al4 S4 127.34(6) . . ?
N7 Al4 S4 123.68(5) . . ?
Si1 O1 Si2 135.19(8) . . ?
Si3 O2 Si4 135.06(8) . . ?
Si5 O3 Si6 137.74(10) . . ?
Si7 O4 Si8 134.31(8) . . ?
C1 N1 Si1 117.97(11) . . ?
C1 N1 Al1 117.45(11) . . ?
Si1 N1 Al1 124.57(9) . . ?
C17 N2 Si2 120.03(11) . . ?
C17 N2 Al1 118.76(11) . . ?
Si2 N2 Al1 120.47(8) . . ?
C29 N3 Si3 123.15(11) . . ?
C29 N3 Al2 117.78(11) . . ?
Si3 N3 Al2 119.06(8) . . ?
C45 N4 Si4 118.72(11) . . ?
C45 N4 Al2 119.16(11) . . ?
Si4 N4 Al2 121.64(8) . . ?
C57 N5 Si5 119.43(12) . . ?
C57 N5 Al3 117.54(12) . . ?
Si5 N5 Al3 123.00(9) . . ?
C73 N6 Si6 122.86(12) . . ?
C73 N6 Al3 116.18(12) . . ?
Si6 N6 Al3 120.95(9) . . ?
C85 N7 Si7 121.16(12) . . ?
C85 N7 Al4 118.71(11) . . ?
Si7 N7 Al4 120.12(9) . . ?
C101 N8 Si8 118.77(11) . . ?
C101 N8 Al4 119.75(11) . . ?
Si8 N8 Al4 121.22(9) . . ?
C2 C1 C6 119.86(17) . . ?
C2 C1 N1 120.72(16) . . ?
C6 C1 N1 119.41(15) . . ?
C3 C2 C1 118.51(17) . . ?
C3 C2 C7 118.91(17) . . ?
C1 C2 C7 122.57(17) . . ?
C4 C3 C2 121.80(17) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 119.51(18) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.96(18) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C1 119.35(17) . . ?
C5 C6 C10 120.13(17) . . ?
C1 C6 C10 120.49(16) . . ?
C2 C7 C9 111.18(18) . . ?
C2 C7 C8 111.92(17) . . ?
C9 C7 C8 110.34(18) . . ?
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 C12 113.88(16) . . ?
C6 C10 C11 110.54(16) . . ?
C12 C10 C11 110.23(17) . . ?
C6 C10 H10 107.3 . . ?
C12 C10 H10 107.3 . . ?
C11 C10 H10 107.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 119.43(16) . . ?
C18 C17 N2 121.29(15) . . ?
C22 C17 N2 119.28(15) . . ?
C18 C17 K1 71.70(9) . . ?
C22 C17 K1 81.24(10) . . ?
N2 C17 K1 117.28(10) . . ?
C19 C18 C17 118.83(16) . . ?
C19 C18 C23 119.09(16) . . ?
C17 C18 C23 122.08(16) . . ?
C19 C18 K1 76.41(11) . . ?
C17 C18 K1 83.60(10) . . ?
C23 C18 K1 110.04(11) . . ?
C20 C19 C18 121.94(17) . . ?
C20 C19 K1 82.14(12) . . ?
C18 C19 K1 78.49(10) . . ?
C20 C19 H19 119 . . ?
C18 C19 H19 119 . . ?
K1 C19 H19 110.3 . . ?
C19 C20 C21 119.23(18) . . ?
C19 C20 K1 73.28(11) . . ?
C21 C20 K1 82.40(12) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
K1 C20 H20 114.5 . . ?
C20 C21 C22 121.22(18) . . ?
C20 C21 K1 73.76(11) . . ?
C22 C21 K1 80.03(11) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
K1 C21 H21 117.5 . . ?
C21 C22 C17 119.30(16) . . ?
C21 C22 C26 119.52(16) . . ?
C17 C22 C26 121.18(16) . . ?
C21 C22 K1 76.57(11) . . ?
C17 C22 K1 74.68(10) . . ?
C26 C22 K1 119.55(12) . . ?
C18 C23 C24 111.54(16) . . ?
C18 C23 C25 110.63(16) . . ?
C24 C23 C25 110.31(16) . . ?
C18 C23 H23 108.1 . . ?
C24 C23 H23 108.1 . . ?
C25 C23 H23 108.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C28 113.19(17) . . ?
C22 C26 C27 110.50(16) . . ?
C28 C26 C27 110.10(17) . . ?
C22 C26 H26 107.6 . . ?
C28 C26 H26 107.6 . . ?
C27 C26 H26 107.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 119.03(16) . . ?
C30 C29 N3 121.67(16) . . ?
C34 C29 N3 119.26(16) . . ?
C30 C29 K1 72.92(10) . . ?
C34 C29 K1 78.30(10) . . ?
N3 C29 K1 117.55(10) . . ?
C31 C30 C29 119.04(18) . . ?
C31 C30 C35 118.90(17) . . ?
C29 C30 C35 122.06(17) . . ?
C31 C30 K1 72.10(10) . . ?
C29 C30 K1 83.21(10) . . ?
C35 C30 K1 114.58(12) . . ?
C32 C31 C30 121.52(18) . . ?
C32 C31 K1 77.61(11) . . ?
C30 C31 K1 83.22(11) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
K1 C31 H31 109.9 . . ?
C31 C32 C33 119.42(18) . . ?
C31 C32 K1 77.51(11) . . ?
C33 C32 K1 83.00(12) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
K1 C32 H32 109.6 . . ?
C32 C33 C34 121.37(19) . . ?
C32 C33 K1 72.67(11) . . ?
C34 C33 K1 84.01(11) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
K1 C33 H33 114.2 . . ?
C33 C34 C29 119.61(18) . . ?
C33 C34 C38 118.66(18) . . ?
C29 C34 C38 121.72(16) . . ?
C33 C34 K1 72.48(11) . . ?
C29 C34 K1 78.12(10) . . ?
C38 C34 K1 118.96(12) . . ?
C30 C35 C36 112.02(18) . . ?
C30 C35 C37 110.94(18) . . ?
C36 C35 C37 110.60(18) . . ?
C30 C35 H35 107.7 . . ?
C36 C35 H35 107.7 . . ?
C37 C35 H35 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 C39 112.98(18) . . ?
C34 C38 C40 110.59(17) . . ?
C39 C38 C40 110.46(19) . . ?
C34 C38 H38 107.5 . . ?
C39 C38 H38 107.5 . . ?
C40 C38 H38 107.5 . . ?
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 119.70(17) . . ?
C46 C45 N4 120.62(17) . . ?
C50 C45 N4 119.68(16) . . ?
C46 C45 K3 73.25(10) . . ?
C50 C45 K3 80.48(10) . . ?
N4 C45 K3 117.40(10) . . ?
C47 C46 C45 118.98(19) . . ?
C47 C46 C51 118.70(18) . . ?
C45 C46 C51 122.32(17) . . ?
C47 C46 K3 74.56(12) . . ?
C45 C46 K3 82.46(11) . . ?
C51 C46 K3 113.29(11) . . ?
C48 C47 C46 121.3(2) . . ?
C48 C47 K3 80.68(14) . . ?
C46 C47 K3 80.52(11) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
K3 C47 H47 109.5 . . ?
C47 C48 C49 119.75(19) . . ?
C47 C48 K3 74.91(13) . . ?
C49 C48 K3 82.88(13) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
K3 C48 H48 112.5 . . ?
C48 C49 C50 121.2(2) . . ?
C48 C49 K3 73.25(13) . . ?
C50 C49 K3 80.69(12) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 H49 119.4 . . ?
K3 C49 H49 117.3 . . ?
C49 C50 C45 119.07(18) . . ?
C49 C50 C54 119.63(19) . . ?
C45 C50 C54 121.24(16) . . ?
C49 C50 K3 75.84(12) . . ?
C45 C50 K3 75.76(10) . . ?
C54 C50 K3 116.50(12) . . ?
C46 C51 C53 111.6(2) . . ?
C46 C51 C52 111.33(18) . . ?
C53 C51 C52 109.99(19) . . ?
C46 C51 H51 107.9 . . ?
C53 C51 H51 107.9 . . ?
C52 C51 H51 107.9 . . ?
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 110.16(17) . . ?
C55 C54 C56 110.2(2) . . ?
C50 C54 C56 113.60(18) . . ?
C55 C54 H54 107.5 . . ?
C50 C54 H54 107.5 . . ?
C56 C54 H54 107.5 . . ?
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 120.16(17) . . ?
C62 C57 N5 120.58(17) . . ?
C58 C57 N5 119.27(17) . . ?
C62 C57 K2 72.16(11) . . ?
C58 C57 K2 79.98(11) . . ?
N5 C57 K2 118.48(11) . . ?
C59 C58 C57 118.80(19) . . ?
C59 C58 C63 119.94(19) . . ?
C57 C58 C63 121.22(17) . . ?
C59 C58 K2 72.78(12) . . ?
C57 C58 K2 76.64(11) . . ?
C63 C58 K2 119.24(12) . . ?
C60 C59 C58 121.1(2) . . ?
C60 C59 K2 70.69(13) . . ?
C58 C59 K2 83.87(12) . . ?
C60 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
K2 C59 H59 116.4 . . ?
C61 C60 C59 120.0(2) . . ?
C61 C60 K2 76.41(13) . . ?
C59 C60 K2 85.14(13) . . ?
C61 C60 H60 120 . . ?
C59 C60 H60 120 . . ?
K2 C60 H60 108.6 . . ?
C60 C61 C62 121.0(2) . . ?
C60 C61 K2 78.54(13) . . ?
C62 C61 K2 83.61(12) . . ?
C60 C61 H61 119.5 . . ?
C62 C61 H61 119.5 . . ?
K2 C61 H61 108.4 . . ?
C61 C62 C57 118.9(2) . . ?
C61 C62 C66 118.7(2) . . ?
C57 C62 C66 122.36(18) . . ?
C61 C62 K2 71.51(12) . . ?
C57 C62 K2 84.04(12) . . ?
C66 C62 K2 114.38(14) . . ?
C58 C63 C64 110.28(18) . . ?
C58 C63 C65 114.25(19) . . ?
C64 C63 C65 109.19(19) . . ?
C58 C63 H63 107.6 . . ?
C64 C63 H63 107.6 . . ?
C65 C63 H63 107.6 . . ?
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 C67 110.8(2) . . ?
C62 C66 C68 110.3(2) . . ?
C67 C66 C68 111.7(2) . . ?
C62 C66 H66 108 . . ?
C67 C66 H66 108 . . ?
C68 C66 H66 108 . . ?
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 119.99(19) . . ?
C78 C73 N6 119.07(19) . . ?
C74 C73 N6 120.91(19) . . ?
C78 C73 K4 74.27(11) . . ?
C74 C73 K4 76.15(11) . . ?
N6 C73 K4 118.96(11) . . ?
C75 C74 C73 118.6(2) . . ?
C75 C74 C79 118.9(2) . . ?
C73 C74 C79 122.46(18) . . ?
C75 C74 K4 70.86(12) . . ?
C73 C74 K4 80.27(12) . . ?
C79 C74 K4 119.76(13) . . ?
C76 C75 C74 121.5(2) . . ?
C76 C75 K4 73.32(13) . . ?
C74 C75 K4 85.12(12) . . ?
C76 C75 H75 119.2 . . ?
C74 C75 H75 119.2 . . ?
K4 C75 H75 112.4 . . ?
C75 C76 C77 119.9(2) . . ?
C75 C76 K4 81.98(13) . . ?
C77 C76 K4 79.80(13) . . ?
C75 C76 H76 120.1 . . ?
C77 C76 H76 120.1 . . ?
K4 C76 H76 108.4 . . ?
C76 C77 C78 121.3(2) . . ?
C76 C77 K4 75.23(14) . . ?
C78 C77 K4 85.03(13) . . ?
C76 C77 H77 119.3 . . ?
C78 C77 H77 119.3 . . ?
K4 C77 H77 110.4 . . ?
C77 C78 C73 118.7(2) . . ?
C77 C78 C82 119.9(2) . . ?
C73 C78 C82 121.43(19) . . ?
C77 C78 K4 70.54(13) . . ?
C73 C78 K4 82.10(12) . . ?
C82 C78 K4 116.85(14) . . ?
C74 C79 C80 112.0(2) . . ?
C74 C79 C81 110.66(19) . . ?
C80 C79 C81 110.2(2) . . ?
C74 C79 H79 107.9 . . ?
C80 C79 H79 107.9 . . ?
C81 C79 H79 107.9 . . ?
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 114.0(2) . . ?
C78 C82 C83 110.4(2) . . ?
C84 C82 C83 110.4(3) . . ?
C78 C82 H82 107.2 . . ?
C84 C82 H82 107.2 . . ?
C83 C82 H82 107.2 . . ?
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 . . ?
C86 C85 C90 119.02(17) . . ?
C86 C85 N7 121.49(16) . . ?
C90 C85 N7 119.49(16) . . ?
C86 C85 K4 71.18(10) . . ?
C90 C85 K4 81.80(10) . . ?
N7 C85 K4 117.20(11) . . ?
C87 C86 C85 119.09(18) . . ?
C87 C86 C91 118.16(17) . . ?
C85 C86 C91 122.74(17) . . ?
C87 C86 K4 74.85(11) . . ?
C85 C86 K4 84.59(11) . . ?
C91 C86 K4 111.37(12) . . ?
C88 C87 C86 121.75(19) . . ?
C88 C87 K4 81.57(13) . . ?
C86 C87 K4 80.17(12) . . ?
C88 C87 H87 119.1 . . ?
C86 C87 H87 119.1 . . ?
K4 C87 H87 109 . . ?
C89 C88 C87 118.98(19) . . ?
C89 C88 K4 83.97(13) . . ?
C87 C88 K4 73.80(12) . . ?
C89 C88 H88 120.5 . . ?
C87 C88 H88 120.5 . . ?
K4 C88 H88 112.2 . . ?
C88 C89 C90 121.26(19) . . ?
C88 C89 K4 72.37(12) . . ?
C90 C89 K4 81.91(12) . . ?
C88 C89 H89 119.4 . . ?
C90 C89 H89 119.4 . . ?
K4 C89 H89 116.9 . . ?
C89 C90 C85 119.89(18) . . ?
C89 C90 C94 118.87(18) . . ?
C85 C90 C94 121.24(18) . . ?
C89 C90 K4 75.06(11) . . ?
C85 C90 K4 74.75(10) . . ?
C94 C90 K4 120.72(12) . . ?
C86 C91 C93 110.0(2) . . ?
C86 C91 C92 111.72(17) . . ?
C93 C91 C92 110.80(18) . . ?
C86 C91 H91 108.1 . . ?
C93 C91 H91 108.1 . . ?
C92 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 C95 110.72(16) . . ?
C90 C94 C96 113.34(19) . . ?
C95 C94 C96 110.15(18) . . ?
C90 C94 H94 107.5 . . ?
C95 C94 H94 107.5 . . ?
C96 C94 H94 107.5 . . ?
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 . . ?
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 . . ?
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 . . ?
C106 C101 C102 120.13(18) . . ?
C106 C101 N8 120.87(17) . . ?
C102 C101 N8 119.00(17) . . ?
C103 C102 C101 118.94(19) . . ?
C103 C102 C107 119.68(18) . . ?
C101 C102 C107 121.38(18) . . ?
C104 C103 C102 121.2(2) . . ?
C104 C103 H103 119.4 . . ?
C102 C103 H103 119.4 . . ?
C105 C104 C103 119.7(2) . . ?
C105 C104 H104 120.2 . . ?
C103 C104 H104 120.2 . . ?
C104 C105 C106 121.3(2) . . ?
C104 C105 H105 119.3 . . ?
C106 C105 H105 119.3 . . ?
C105 C106 C101 118.76(19) . . ?
C105 C106 C110 118.54(18) . . ?
C101 C106 C110 122.68(18) . . ?
C102 C107 C108 113.6(2) . . ?
C102 C107 C109 111.30(16) . . ?
C108 C107 C109 109.76(19) . . ?
C102 C107 H107 107.3 . . ?
C108 C107 H107 107.3 . . ?
C109 C107 H107 107.3 . . ?
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 112.06(17) . . ?
C106 C110 C111 110.51(19) . . ?
C112 C110 C111 110.9(2) . . ?
C106 C110 H110 107.7 . . ?
C112 C110 H110 107.7 . . ?
C111 C110 H110 107.7 . . ?
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 . . ?
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 S1 3.0753(6) . ?
K1 S2 3.1458(6) . ?
K1 C19 3.187(2) . ?
K1 C31 3.2029(19) . ?
K1 C32 3.2040(19) . ?
K1 C18 3.2130(17) . ?
K1 C20 3.297(2) . ?
K1 C33 3.331(2) . ?
K1 C30 3.3423(18) . ?
K1 C17 3.3629(17) . ?
K1 C21 3.4033(19) . ?
K1 C22 3.4462(18) . ?
K2 S1 3.0191(6) . ?
K2 S3 3.0803(6) . ?
K2 C61 3.164(2) . ?
K2 C60 3.191(2) . ?
K2 S2 3.2043(6) . ?
K2 C62 3.316(2) . ?
K2 C59 3.369(2) . ?
K2 C57 3.4645(19) . ?
K2 C58 3.507(2) . ?
K2 K3 4.3734(6) . ?
K3 S4 3.0247(6) . ?
K3 S2 3.1211(6) . ?
K3 C47 3.208(2) . ?
K3 S3 3.2778(7) . ?
K3 C48 3.279(2) . ?
K3 C46 3.2831(19) . ?
K3 C49 3.398(2) . ?
K3 C45 3.3989(18) . ?
K3 C50 3.4584(19) . ?
K3 K4 4.4082(6) . ?
K4 S4 3.0521(7) . ?
K4 S3 3.1187(6) . ?
K4 C76 3.147(2) . ?
K4 C87 3.194(2) . ?
K4 C77 3.203(2) . ?
K4 C75 3.253(2) . ?
K4 C86 3.2601(19) . ?
K4 C88 3.290(2) . ?
K4 C78 3.384(2) . ?
K4 C85 3.4288(17) . ?
K4 C74 3.431(2) . ?
K4 C89 3.433(2) . ?
S1 Al1 2.0873(7) . ?
S2 Al2 2.0957(7) . ?
S3 Al3 2.1039(7) . ?
S4 Al4 2.0857(7) . ?
Si1 O1 1.6381(14) . ?
Si1 N1 1.7332(15) . ?
Si1 C14 1.856(2) . ?
Si1 C13 1.872(2) . ?
Si2 O1 1.6390(14) . ?
Si2 N2 1.7288(14) . ?
Si2 C15 1.855(2) . ?
Si2 C16 1.859(2) . ?
Si3 O2 1.6385(13) . ?
Si3 N3 1.7298(15) . ?
Si3 C41 1.847(2) . ?
Si3 C42 1.868(2) . ?
Si4 O2 1.6497(13) . ?
Si4 N4 1.7362(15) . ?
Si4 C44 1.8595(19) . ?
Si4 C43 1.868(2) . ?
Si5 O3 1.6297(15) . ?
Si5 N5 1.7387(16) . ?
Si5 C69 1.854(2) . ?
Si5 C70 1.857(2) . ?
Si6 O3 1.6372(15) . ?
Si6 N6 1.7324(16) . ?
Si6 C71 1.855(2) . ?
Si6 C72 1.863(3) . ?
Si7 O4 1.6397(13) . ?
Si7 N7 1.7335(15) . ?
Si7 C97 1.853(2) . ?
Si7 C98 1.869(2) . ?
Si8 O4 1.6428(14) . ?
Si8 N8 1.7331(14) . ?
Si8 C100 1.854(2) . ?
Si8 C99 1.867(2) . ?
Al1 N2 1.8154(15) . ?
Al1 N1 1.8182(15) . ?
Al2 N4 1.8175(15) . ?
Al2 N3 1.8234(15) . ?
Al3 N6 1.8113(16) . ?
Al3 N5 1.8158(16) . ?
Al4 N8 1.8170(15) . ?
Al4 N7 1.8304(16) . ?
N1 C1 1.442(2) . ?
N2 C17 1.430(2) . ?
N3 C29 1.435(2) . ?
N4 C45 1.441(2) . ?
N5 C57 1.444(2) . ?
N6 C73 1.437(2) . ?
N7 C85 1.432(2) . ?
N8 C101 1.444(2) . ?
C1 C2 1.416(2) . ?
C1 C6 1.416(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.518(3) . ?
C3 C4 1.381(3) . ?
C3 H3 0.95 . ?
C4 C5 1.392(3) . ?
C4 H4 0.95 . ?
C5 C6 1.387(3) . ?
C5 H5 0.95 . ?
C6 C10 1.523(2) . ?
C7 C9 1.530(3) . ?
C7 C8 1.538(3) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C12 1.527(3) . ?
C10 C11 1.530(3) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C18 1.414(2) . ?
C17 C22 1.423(2) . ?
C18 C19 1.391(3) . ?
C18 C23 1.525(2) . ?
C19 C20 1.384(3) . ?
C19 H19 0.95 . ?
C20 C21 1.388(3) . ?
C20 H20 0.95 . ?
C21 C22 1.390(3) . ?
C21 H21 0.95 . ?
C22 C26 1.525(2) . ?
C23 C24 1.526(3) . ?
C23 C25 1.534(3) . ?
C23 H23 1 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 C28 1.529(3) . ?
C26 C27 1.532(3) . ?
C26 H26 1 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C30 1.415(3) . ?
C29 C34 1.419(3) . ?
C30 C31 1.406(3) . ?
C30 C35 1.514(3) . ?
C31 C32 1.380(3) . ?
C31 H31 0.95 . ?
C32 C33 1.383(3) . ?
C32 H32 0.95 . ?
C33 C34 1.393(3) . ?
C33 H33 0.95 . ?
C34 C38 1.517(3) . ?
C35 C36 1.525(3) . ?
C35 C37 1.534(3) . ?
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 C39 1.525(3) . ?
C38 C40 1.531(3) . ?
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 1.410(2) . ?
C45 C50 1.413(3) . ?
C46 C47 1.403(3) . ?
C46 C51 1.513(3) . ?
C47 C48 1.373(3) . ?
C47 H47 0.95 . ?
C48 C49 1.386(3) . ?
C48 H48 0.95 . ?
C49 C50 1.395(3) . ?
C49 H49 0.95 . ?
C50 C54 1.523(3) . ?
C51 C53 1.526(3) . ?
C51 C52 1.538(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 1.522(3) . ?
C54 C56 1.532(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 1.406(3) . ?
C57 C58 1.414(3) . ?
C58 C59 1.398(3) . ?
C58 C63 1.519(3) . ?
C59 C60 1.384(4) . ?
C59 H59 0.95 . ?
C60 C61 1.378(4) . ?
C60 H60 0.95 . ?
C61 C62 1.404(3) . ?
C61 H61 0.95 . ?
C62 C66 1.516(3) . ?
C63 C64 1.525(3) . ?
C63 C65 1.528(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 C67 1.530(4) . ?
C66 C68 1.539(4) . ?
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 1.409(3) . ?
C73 C74 1.413(3) . ?
C74 C75 1.401(3) . ?
C74 C79 1.507(3) . ?
C75 C76 1.373(4) . ?
C75 H75 0.95 . ?
C76 C77 1.374(4) . ?
C76 H76 0.95 . ?
C77 C78 1.405(3) . ?
C77 H77 0.95 . ?
C78 C82 1.508(4) . ?
C79 C80 1.525(3) . ?
C79 C81 1.531(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 1.538(4) . ?
C82 C83 1.539(4) . ?
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 C86 1.413(3) . ?
C85 C90 1.415(3) . ?
C86 C87 1.397(3) . ?
C86 C91 1.518(3) . ?
C87 C88 1.386(3) . ?
C87 H87 0.95 . ?
C88 C89 1.386(3) . ?
C88 H88 0.95 . ?
C89 C90 1.390(3) . ?
C89 H89 0.95 . ?
C90 C94 1.520(3) . ?
C91 C93 1.529(3) . ?
C91 C92 1.530(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 C95 1.532(3) . ?
C94 C96 1.532(3) . ?
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 . ?
C97 H97A 0.98 . ?
C97 H97B 0.98 . ?
C97 H97C 0.98 . ?
C98 H98A 0.98 . ?
C98 H98B 0.98 . ?
C98 H98C 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 C106 1.404(3) . ?
C101 C102 1.414(3) . ?
C102 C103 1.387(3) . ?
C102 C107 1.523(3) . ?
C103 C104 1.386(3) . ?
C103 H103 0.95 . ?
C104 C105 1.378(3) . ?
C104 H104 0.95 . ?
C105 C106 1.397(3) . ?
C105 H105 0.95 . ?
C106 C110 1.520(3) . ?
C107 C108 1.531(3) . ?
C107 C109 1.533(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 1.534(3) . ?
C110 C111 1.535(3) . ?
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 . ?
