#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:15:51 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289363 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/25/7132540.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_7132540
loop_
_publ_author_name
'O'Reilly, Andrea'
'Gardiner, Michael G.'
'McMullin, Claire L.'
'Fulton, J. Robin'
'Coles, Martyn P.'
_publ_section_title
;
 Aluminyl derived ethene functionalization with heteroallenes, leading to
 an intramolecular ligand rearrangement.
;
_journal_issue                   7
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              881
_journal_page_last               884
_journal_paper_doi               10.1039/d3cc05785b
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C74 H128 Al2 K2 N8 O2 Si4, 7(C6 H6)'
_chemical_formula_sum            'C116 H170 Al2 K2 N8 O2 Si4'
_chemical_formula_weight         1953.11
_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   mixed
_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             2022-07-25T16:44:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2023-11-26 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.1459(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.45606(16)
_cell_length_b                   23.22737(19)
_cell_length_c                   19.4534(2)
_cell_measurement_reflns_used    24731
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      73.437
_cell_measurement_theta_min      4.015
_cell_measurement_wavelength     1.54184
_cell_volume                     5777.75(11)
_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      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.9943
_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      -0.1060993
_diffrn_orient_matrix_UB_12      0.0146618
_diffrn_orient_matrix_UB_13      -0.0560864
_diffrn_orient_matrix_UB_21      0.0560072
_diffrn_orient_matrix_UB_22      0.0153502
_diffrn_orient_matrix_UB_23      -0.0556297
_diffrn_orient_matrix_UB_31      -0.0111199
_diffrn_orient_matrix_UB_32      -0.0628317
_diffrn_orient_matrix_UB_33      -0.0265739
_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  0.0301
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49574
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        74.0807
_diffrn_reflns_theta_max         73.591
_diffrn_reflns_theta_min         3.5379
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.65
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.508
_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    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2116
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.227
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     636
_refine_ls_number_reflns         11593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0502P)²+2.2896P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1
_reflns_number_gt                10469
_reflns_number_total             11593
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc05785b2.cif
_cod_data_source_block           Compound-3-C6H6
_cod_depositor_comments
'Adding full bibliography for 7132539--7132541.cif.'
_cod_original_cell_volume        5777.77(11)
_cod_database_code               7132540
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
K K 0.16918(3) 0.46927(2) 0.64069(2) 0.03392(9) Uani 1 d . .
Si1 Si 0.20217(3) 0.23099(2) 0.51380(2) 0.01980(8) Uani 1 d . .
Si2 Si 0.29234(3) 0.33025(2) 0.61885(2) 0.02192(8) Uani 1 d . .
Al Al 0.06343(3) 0.33781(2) 0.54096(2) 0.01957(9) Uani 1 d . .
O O 0.18854(7) 0.36866(4) 0.58034(5) 0.02357(19) Uani 1 d . .
N1 N 0.08989(8) 0.26048(5) 0.52427(6) 0.0196(2) Uani 1 d . .
N2 N 0.30573(8) 0.27735(5) 0.55842(6) 0.0216(2) Uani 1 d . .
N3 N -0.01780(9) 0.38781(5) 0.46720(6) 0.0204(2) Uani 1 d . .
N4 N -0.18688(9) 0.42685(5) 0.42226(6) 0.0225(2) Uani 1 d . .
C1 C -0.00203(10) 0.22567(5) 0.51806(7) 0.0211(2) Uani 1 d . .
C2 C -0.08453(11) 0.22234(6) 0.45202(8) 0.0245(3) Uani 1 d . .
C3 C -0.17924(11) 0.19637(6) 0.44988(9) 0.0310(3) Uani 1 d . .
H3 H -0.2348 0.1954 0.4055 0.037 Uiso 1 calc . .
C4 C -0.19381(12) 0.17216(7) 0.51077(10) 0.0346(3) Uani 1 d . .
H4 H -0.2593 0.1558 0.509 0.042 Uiso 1 calc . .
C5 C -0.11149(12) 0.17213(6) 0.57429(9) 0.0326(3) Uani 1 d . .
H5 H -0.1206 0.1543 0.6159 0.039 Uiso 1 calc . .
C6 C -0.01509(11) 0.19739(6) 0.57949(8) 0.0252(3) Uani 1 d . .
C7 C -0.07251(11) 0.24230(6) 0.38057(8) 0.0267(3) Uani 1 d . .
H7 H -0.0031 0.2617 0.3909 0.032 Uiso 1 calc . .
C8 C -0.15753(13) 0.28467(7) 0.33921(9) 0.0355(3) Uani 1 d . .
H8C H -0.1561 0.3188 0.3692 0.053 Uiso 1 calc . .
H8B H -0.2262 0.2661 0.3278 0.053 Uiso 1 calc . .
H8A H -0.1447 0.2962 0.2943 0.053 Uiso 1 calc . .
C9 C -0.07344(13) 0.18957(7) 0.33290(9) 0.0350(3) Uani 1 d . .
H9C H -0.1431 0.1719 0.3185 0.052 Uiso 1 calc . .
H9B H -0.0216 0.1616 0.3601 0.052 Uiso 1 calc . .
H9A H -0.0563 0.2015 0.2896 0.052 Uiso 1 calc . .
C10 C 0.07220(12) 0.19100(6) 0.65056(8) 0.0282(3) Uani 1 d . .
H10 H 0.1372 0.2079 0.6442 0.034 Uiso 1 calc . .
C11 C 0.05001(14) 0.22234(7) 0.71349(8) 0.0355(3) Uani 1 d . .
H11C H -0.0155 0.208 0.7191 0.053 Uiso 1 calc . .
H11B H 0.0439 0.2638 0.7035 0.053 Uiso 1 calc . .
H11A H 0.1074 0.2153 0.7582 0.053 Uiso 1 calc . .
C12 C 0.09355(14) 0.12705(7) 0.67050(9) 0.0375(3) Uani 1 d . .
H12C H 0.1012 0.106 0.6288 0.056 Uiso 1 calc . .
H12B H 0.035 0.111 0.6841 0.056 Uiso 1 calc . .
H12A H 0.158 0.1235 0.7113 0.056 Uiso 1 calc . .
C13 C 0.22558(12) 0.15536(6) 0.54863(9) 0.0306(3) Uani 1 d . .
H13C H 0.1612 0.1329 0.5297 0.046 Uiso 1 calc . .
H13B H 0.2467 0.1557 0.6016 0.046 Uiso 1 calc . .
H13A H 0.2811 0.1379 0.5328 0.046 Uiso 1 calc . .
C14 C 0.20025(11) 0.22060(6) 0.41783(7) 0.0277(3) Uani 1 d . .
H14C H 0.1757 0.256 0.3903 0.041 Uiso 1 calc . .
H14B H 0.1531 0.1888 0.3961 0.041 Uiso 1 calc . .
H14A H 0.271 0.2116 0.4169 0.041 Uiso 1 calc . .
C15 C 0.40908(11) 0.27021(6) 0.55059(8) 0.0250(3) Uani 1 d . .
C16 C 0.48622(11) 0.23789(7) 0.60156(9) 0.0310(3) Uani 1 d . .
C17 C 0.58784(12) 0.23607(8) 0.59662(11) 0.0408(4) Uani 1 d . .
H17 H 0.6401 0.2146 0.6312 0.049 Uiso 1 calc . .
C18 C 0.61352(13) 0.26486(8) 0.54259(11) 0.0437(4) Uani 1 d . .
H18 H 0.6831 0.2638 0.5405 0.052 Uiso 1 calc . .
C19 C 0.53725(13) 0.29520(7) 0.49158(10) 0.0376(4) Uani 1 d . .
H19 H 0.5549 0.3143 0.4538 0.045 Uiso 1 calc . .
C20 C 0.43456(11) 0.29862(6) 0.49393(8) 0.0282(3) Uani 1 d . .
C21 C 0.46624(12) 0.20603(7) 0.66413(9) 0.0357(3) Uani 1 d . .
H21 H 0.3908 0.211 0.66 0.043 Uiso 1 calc . .
C22 C 0.48775(15) 0.14121(8) 0.66190(12) 0.0488(4) Uani 1 d . .
H22C H 0.5621 0.1351 0.668 0.073 Uiso 1 calc . .
H22B H 0.4455 0.1254 0.6152 0.073 Uiso 1 calc . .
H22A H 0.4694 0.1218 0.701 0.073 Uiso 1 calc . .
C23 C 0.53178(15) 0.23105(10) 0.73714(10) 0.0499(5) Uani 1 d . .
H23C H 0.5177 0.2724 0.7383 0.075 Uiso 1 calc . .
H23B H 0.6062 0.2251 0.7435 0.075 Uiso 1 calc . .
H23A H 0.5133 0.2117 0.7762 0.075 Uiso 1 calc . .
C24 C 0.35658(13) 0.33421(6) 0.43686(8) 0.0317(3) Uani 1 d . .
H24 H 0.2855 0.3261 0.4407 0.038 Uiso 1 calc . .
C25 C 0.35460(16) 0.31866(9) 0.35979(10) 0.0458(4) Uani 1 d . .
H25C H 0.3465 0.2769 0.3529 0.069 Uiso 1 calc . .
H25B H 0.4202 0.3309 0.3524 0.069 Uiso 1 calc . .
H25A H 0.2958 0.3383 0.3248 0.069 Uiso 1 calc . .
C26 C 0.37687(17) 0.39871(7) 0.44864(11) 0.0467(4) Uani 1 d . .
H26C H 0.4483 0.4074 0.4491 0.07 Uiso 1 calc . .
H26B H 0.3683 0.41 0.495 0.07 Uiso 1 calc . .
H26A H 0.327 0.4201 0.4094 0.07 Uiso 1 calc . .
C27 C 0.27931(12) 0.30098(7) 0.70561(8) 0.0307(3) Uani 1 d . .
H27C H 0.2058 0.2919 0.699 0.046 Uiso 1 calc . .
H27B H 0.3037 0.3298 0.7439 0.046 Uiso 1 calc . .
H27A H 0.3216 0.266 0.7192 0.046 Uiso 1 calc . .
C28 C 0.40981(12) 0.37768(7) 0.64595(9) 0.0326(3) Uani 1 d . .
H28C H 0.4033 0.4053 0.6823 0.049 Uiso 1 calc . .
H28B H 0.4153 0.3985 0.6035 0.049 Uiso 1 calc . .
H28A H 0.4726 0.3542 0.6663 0.049 Uiso 1 calc . .
C29 C -0.03998(11) 0.34915(6) 0.59279(8) 0.0265(3) Uani 1 d . .
H29B H -0.0528(15) 0.3172(9) 0.6217(10) 0.036(5) Uiso 1 d . .
H29A H -0.0200(15) 0.3830(9) 0.6245(11) 0.040(5) Uiso 1 d . .
C30 C -0.14036(11) 0.36236(6) 0.53061(8) 0.0263(3) Uani 1 d . .
H30B H -0.1749(16) 0.3250(9) 0.5077(11) 0.040(5) Uiso 1 d . .
H30A H -0.1922(14) 0.3839(8) 0.5462(10) 0.030(4) Uiso 1 d . .
C31 C -0.11795(10) 0.39557(5) 0.46923(7) 0.0210(2) Uani 1 d . .
C32 C 0.00867(10) 0.41541(5) 0.40708(7) 0.0216(2) Uani 1 d . .
H32 H -0.0573 0.4214 0.3662 0.026 Uiso 1 calc . .
C33 C 0.08124(14) 0.37743(7) 0.38088(9) 0.0364(3) Uani 1 d . .
H33A H 0.1432 0.3679 0.4216 0.055 Uiso 1 calc . .
H33B H 0.1027 0.3979 0.3438 0.055 Uiso 1 calc . .
H33C H 0.0447 0.3419 0.3603 0.055 Uiso 1 calc . .
C34 C 0.06062(14) 0.47361(7) 0.42931(9) 0.0348(3) Uani 1 d . .
H34A H 0.0159 0.4977 0.4487 0.052 Uiso 1 calc . .
H34B H 0.071 0.4925 0.3871 0.052 Uiso 1 calc . .
H34C H 0.1284 0.4681 0.4664 0.052 Uiso 1 calc . .
C35 C -0.29645(10) 0.42326(6) 0.42203(8) 0.0273(3) Uani 1 d . .
H35 H -0.3064 0.3862 0.4451 0.033 Uiso 1 calc . .
C36 C -0.32462(11) 0.47281(7) 0.46390(9) 0.0315(3) Uani 1 d . .
H36A H -0.281 0.4709 0.5146 0.047 Uiso 1 calc . .
H36B H -0.3985 0.4699 0.461 0.047 Uiso 1 calc . .
H36C H -0.3126 0.5095 0.4429 0.047 Uiso 1 calc . .
C37 C -0.36703(12) 0.42323(8) 0.34376(9) 0.0388(4) Uani 1 d . .
H37A H -0.3616 0.4604 0.3215 0.058 Uiso 1 calc . .
H37B H -0.4396 0.4168 0.3424 0.058 Uiso 1 calc . .
H37C H -0.3453 0.3925 0.3171 0.058 Uiso 1 calc . .
C38 C 0.1259(2) 0.44005(10) 0.79195(12) 0.0645(7) Uani 1 d . .
H38 H 0.0771 0.4093 0.7842 0.077 Uiso 1 calc . .
C39 C 0.2310(2) 0.42888(10) 0.81746(13) 0.0677(7) Uani 1 d . .
H39 H 0.255 0.3904 0.8281 0.081 Uiso 1 calc . .
C40 C 0.3007(2) 0.47233(15) 0.82749(13) 0.0756(8) Uani 1 d . .
H40 H 0.3735 0.4645 0.845 0.091 Uiso 1 calc . .
C41 C 0.2657(2) 0.52825(12) 0.81226(13) 0.0730(8) Uani 1 d . .
H41 H 0.3144 0.5589 0.8187 0.088 Uiso 1 calc . .
C42 C 0.1597(2) 0.53930(9) 0.78761(11) 0.0549(5) Uani 1 d . .
H42 H 0.1353 0.5777 0.7777 0.066 Uiso 1 calc . .
C43 C 0.09079(17) 0.49561(10) 0.77759(11) 0.0543(5) Uani 1 d . .
H43 H 0.0178 0.5033 0.7606 0.065 Uiso 1 calc . .
C1S C -0.2271(2) 0.00922(10) 0.26787(15) 0.0791(9) Uani 1 d . .
H1S H -0.1915 -0.0133 0.3089 0.095 Uiso 1 calc . .
C2S C -0.18296(17) 0.05858(11) 0.25228(18) 0.0796(9) Uani 1 d . .
H2S H -0.1161 0.0702 0.2828 0.096 Uiso 1 calc . .
C3S C -0.23388(18) 0.09156(11) 0.19320(15) 0.0645(6) Uani 1 d . .
H3S H -0.2024 0.1257 0.1828 0.077 Uiso 1 calc . .
C4S C -0.33041(17) 0.07482(10) 0.14940(11) 0.0534(5) Uani 1 d . .
H4S H -0.3663 0.0973 0.1084 0.064 Uiso 1 calc . .
C5S C -0.37516(15) 0.02538(9) 0.16489(13) 0.0540(5) Uani 1 d . .
H5S H -0.4424 0.014 0.1346 0.065 Uiso 1 calc . .
C6S C -0.3243(2) -0.00749(9) 0.22309(15) 0.0655(6) Uani 1 d . .
H6S H -0.3555 -0.0419 0.2329 0.079 Uiso 1 calc . .
C7S C -0.3809(2) 0.04850(12) 0.39739(14) 0.0687(6) Uani 1 d . .
H7S H -0.3433 0.0199 0.3808 0.082 Uiso 1 calc . .
C8S C -0.40080(19) 0.04107(11) 0.46166(14) 0.0629(6) Uani 1 d . .
H8S H -0.3769 0.0074 0.4896 0.075 Uiso 1 calc . .
C9S C -0.45488(17) 0.08187(10) 0.48573(12) 0.0570(5) Uani 1 d . .
H9S H -0.4686 0.0762 0.5303 0.068 Uiso 1 calc . .
C10S C -0.48962(16) 0.13093(10) 0.44641(13) 0.0577(5) Uani 1 d . .
H10S H -0.5272 0.1593 0.4634 0.069 Uiso 1 calc . .
C11S C -0.46913(18) 0.13856(12) 0.38134(14) 0.0686(7) Uani 1 d . .
H11S H -0.4925 0.1724 0.3536 0.082 Uiso 1 calc . .
C12S C -0.41472(19) 0.09688(14) 0.35690(13) 0.0724(7) Uani 1 d . .
H12S H -0.401 0.1019 0.3122 0.087 Uiso 1 calc . .
C13S C -0.08228(16) 0.01975(9) 0.52089(12) 0.0502(4) Uani 1 d . .
H13S H -0.1391 0.0335 0.5355 0.06 Uiso 1 calc . .
C14S C -0.0449(2) 0.05220(9) 0.47514(12) 0.0592(6) Uani 1 d . .
H14S H -0.0761 0.0882 0.4578 0.071 Uiso 1 calc . .
C15S C 0.03759(19) 0.03234(8) 0.45469(11) 0.0530(5) Uani 1 d . .
H15S H 0.0639 0.0548 0.4234 0.064 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'
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
3 -10 -10 0.1396
-4 3 12 0.164
-2 12 8 0.1584
4 9 -10 0.137
-8 -1 -2 0.1157
7 3 3 0.1108
4 -6 7 0.1094
-4 5 -8 0.1122
-3 -5 -9 0.1167
3 -14 2 0.154
0 -14 -5 0.1662
1 8 -10 0.118
1 -7 -11 0.1263
1 -11 -9 0.1326
1 13 -7 0.135
-1 -12 8 0.1855
-1 2 12 0.1403
8 5 -6 0.1245
1 14 3 0.1491
-8 0 7 0.1526
7 -8 -8 0.135
1 -14 -5 0.1478
-8 -2 7 0.1463
-8 1 1 0.1254
8 3 0 0.106
8 -5 -2 0.112
5 7 6 0.1095
6 -5 5 0.1016
-6 10 -3 0.1617
1 -5 11 0.1178
1 2 12 0.1232
-6 -3 11 0.1558
-5 -12 6 0.2119
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
O K N4 122.65(3) . 3_566 ?
O K C43 129.38(5) . . ?
N4 K C43 107.36(5) 3_566 . ?
O K C38 106.62(5) . . ?
N4 K C38 130.73(5) 3_566 . ?
C43 K C38 24.54(6) . . ?
O K C34 112.61(4) . 3_566 ?
N4 K C34 70.01(3) 3_566 3_566 ?
C43 K C34 75.78(5) . 3_566 ?
C38 K C34 92.82(6) . 3_566 ?
O K C42 147.46(4) . . ?
N4 K C42 89.16(4) 3_566 . ?
C43 K C42 23.70(6) . . ?
C38 K C42 42.01(5) . . ?
C34 K C42 82.77(5) 3_566 . ?
O K C39 100.17(4) . . ?
N4 K C39 131.54(5) 3_566 . ?
C43 K C39 41.96(6) . . ?
C38 K C39 23.61(7) . . ?
C34 K C39 115.90(5) 3_566 . ?
C42 K C39 47.94(5) . . ?
O K C35 110.53(3) . 3_566 ?
N4 K C35 24.23(3) 3_566 3_566 ?
C43 K C35 118.78(5) . 3_566 ?
C38 K C35 136.03(5) . 3_566 ?
C34 K C35 93.93(3) 3_566 3_566 ?
C42 K C35 96.08(5) . 3_566 ?
C39 K C35 124.24(6) . 3_566 ?
O K C41 135.45(6) . . ?
N4 K C41 91.35(5) 3_566 . ?
C43 K C41 41.22(6) . . ?
C38 K C41 47.81(6) . . ?
C34 K C41 105.35(6) 3_566 . ?
C42 K C41 23.34(7) . . ?
C39 K C41 40.21(6) . . ?
C35 K C41 88.63(5) 3_566 . ?
O K C40 112.76(6) . . ?
N4 K C40 110.94(6) 3_566 . ?
C43 K C40 47.81(6) . . ?
C38 K C40 40.61(7) . . ?
C34 K C40 122.17(5) 3_566 . ?
C42 K C40 40.77(6) . . ?
C39 K C40 22.42(7) . . ?
C35 K C40 101.84(6) 3_566 . ?
C41 K C40 22.83(7) . . ?
O K C32 134.68(3) . 3_566 ?
N4 K C32 50.24(3) 3_566 3_566 ?
C43 K C32 72.67(5) . 3_566 ?
C38 K C32 95.70(6) . 3_566 ?
C34 K C32 25.59(3) 3_566 3_566 ?
C42 K C32 69.49(4) . 3_566 ?
C39 K C32 114.10(4) . 3_566 ?
C35 K C32 74.22(3) 3_566 3_566 ?
C41 K C32 88.48(6) . 3_566 ?
C40 K C32 109.87(5) . 3_566 ?
O K Al 27.10(2) . . ?
N4 K Al 124.71(3) 3_566 . ?
C43 K Al 115.11(4) . . ?
C38 K Al 98.99(4) . . ?
C34 K Al 87.50(3) 3_566 . ?
C42 K Al 138.69(4) . . ?
C39 K Al 103.75(5) . . ?
C35 K Al 124.67(3) 3_566 . ?
C41 K Al 143.89(5) . . ?
C40 K Al 123.56(6) . . ?
C32 K Al 112.02(2) 3_566 . ?
N1 Si1 N2 106.63(5) . . ?
N1 Si1 C13 112.57(6) . . ?
N2 Si1 C13 112.14(6) . . ?
N1 Si1 C14 115.28(6) . . ?
N2 Si1 C14 109.45(6) . . ?
C13 Si1 C14 100.83(7) . . ?
O Si2 N2 109.19(5) . . ?
O Si2 C28 109.66(6) . . ?
N2 Si2 C28 110.48(6) . . ?
O Si2 C27 107.75(6) . . ?
N2 Si2 C27 114.08(6) . . ?
C28 Si2 C27 105.56(7) . . ?
O Si2 K 39.43(3) . . ?
N2 Si2 K 146.22(4) . . ?
C28 Si2 K 79.80(5) . . ?
C27 Si2 K 92.41(5) . . ?
O Al N1 104.83(5) . . ?
O Al N3 108.95(5) . . ?
N1 Al N3 123.23(5) . . ?
O Al C29 116.87(6) . . ?
N1 Al C29 114.67(6) . . ?
N3 Al C29 88.45(5) . . ?
O Al K 43.30(3) . . ?
N1 Al K 145.68(4) . . ?
N3 Al K 85.86(3) . . ?
C29 Al K 80.65(5) . . ?
Si2 O Al 122.75(6) . . ?
Si2 O K 117.71(5) . . ?
Al O K 109.60(4) . . ?
C1 N1 Si1 121.55(8) . . ?
C1 N1 Al 110.17(8) . . ?
Si1 N1 Al 128.25(6) . . ?
C15 N2 Si2 116.92(9) . . ?
C15 N2 Si1 120.94(9) . . ?
Si2 N2 Si1 121.99(6) . . ?
C31 N3 C32 116.66(11) . . ?
C31 N3 Al 113.38(8) . . ?
C32 N3 Al 129.82(8) . . ?
C31 N4 C35 117.62(11) . . ?
C31 N4 K 131.35(9) . 3_566 ?
C35 N4 K 105.86(8) . 3_566 ?
C2 C1 C6 118.08(12) . . ?
C2 C1 N1 120.91(12) . . ?
C6 C1 N1 120.85(12) . . ?
C3 C2 C1 120.05(13) . . ?
C3 C2 C7 117.36(13) . . ?
C1 C2 C7 122.45(12) . . ?
C4 C3 C2 121.47(14) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 118.72(13) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 122.19(14) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 119.19(13) . . ?
C5 C6 C10 117.54(13) . . ?
C1 C6 C10 123.22(12) . . ?
C2 C7 C8 113.64(12) . . ?
C2 C7 C9 109.02(12) . . ?
C8 C7 C9 109.33(12) . . ?
C2 C7 H7 108.2 . . ?
C8 C7 H7 108.2 . . ?
C9 C7 H7 108.2 . . ?
C7 C8 H8C 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8C C8 H8B 109.5 . . ?
C7 C8 H8A 109.5 . . ?
H8C C8 H8A 109.5 . . ?
H8B C8 H8A 109.5 . . ?
C7 C9 H9C 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9C C9 H9B 109.5 . . ?
C7 C9 H9A 109.5 . . ?
H9C C9 H9A 109.5 . . ?
H9B C9 H9A 109.5 . . ?
C6 C10 C11 113.17(12) . . ?
C6 C10 C12 110.78(13) . . ?
C11 C10 C12 108.95(12) . . ?
C6 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C10 C11 H11C 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11C C11 H11B 109.5 . . ?
C10 C11 H11A 109.5 . . ?
H11C C11 H11A 109.5 . . ?
H11B C11 H11A 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12C C12 H12B 109.5 . . ?
C10 C12 H12A 109.5 . . ?
H12C C12 H12A 109.5 . . ?
H12B C12 H12A 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13C C13 H13B 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
H13C C13 H13A 109.5 . . ?
H13B C13 H13A 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
H14C C14 H14A 109.5 . . ?
H14B C14 H14A 109.5 . . ?
C16 C15 C20 119.52(13) . . ?
C16 C15 N2 120.40(13) . . ?
C20 C15 N2 119.97(12) . . ?
C17 C16 C15 119.27(15) . . ?
C17 C16 C21 117.43(14) . . ?
C15 C16 C21 123.27(13) . . ?
C18 C17 C16 121.32(16) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 119.34(14) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C20 121.80(15) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C19 C20 C15 118.70(14) . . ?
C19 C20 C24 118.23(14) . . ?
C15 C20 C24 123.04(12) . . ?
C16 C21 C23 111.31(15) . . ?
C16 C21 C22 111.91(14) . . ?
C23 C21 C22 109.77(15) . . ?
C16 C21 H21 107.9 . . ?
C23 C21 H21 107.9 . . ?
C22 C21 H21 107.9 . . ?
C21 C22 H22C 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22C C22 H22B 109.5 . . ?
C21 C22 H22A 109.5 . . ?
H22C C22 H22A 109.5 . . ?
H22B C22 H22A 109.5 . . ?
C21 C23 H23C 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23C C23 H23B 109.5 . . ?
C21 C23 H23A 109.5 . . ?
H23C C23 H23A 109.5 . . ?
H23B C23 H23A 109.5 . . ?
C20 C24 C26 112.01(14) . . ?
C20 C24 C25 112.67(14) . . ?
C26 C24 C25 108.99(14) . . ?
C20 C24 H24 107.6 . . ?
C26 C24 H24 107.6 . . ?
C25 C24 H24 107.6 . . ?
C24 C25 H25C 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25C C25 H25B 109.5 . . ?
C24 C25 H25A 109.5 . . ?
H25C C25 H25A 109.5 . . ?
H25B C25 H25A 109.5 . . ?
C24 C26 H26C 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26C C26 H26B 109.5 . . ?
C24 C26 H26A 109.5 . . ?
H26C C26 H26A 109.5 . . ?
H26B C26 H26A 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27C C27 H27B 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
H27C C27 H27A 109.5 . . ?
H27B C27 H27A 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28C C28 H28B 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
H28C C28 H28A 109.5 . . ?
H28B C28 H28A 109.5 . . ?
C30 C29 Al 102.19(9) . . ?
C30 C29 H29B 109.5(11) . . ?
Al C29 H29B 118.1(11) . . ?
C30 C29 H29A 109.6(12) . . ?
Al C29 H29A 109.2(12) . . ?
H29B C29 H29A 107.9(16) . . ?
C31 C30 C29 112.12(11) . . ?
C31 C30 H30B 105.2(11) . . ?
C29 C30 H30B 110.1(11) . . ?
C31 C30 H30A 108.5(10) . . ?
C29 C30 H30A 113.2(11) . . ?
H30B C30 H30A 107.4(15) . . ?
N4 C31 N3 122.99(12) . . ?
N4 C31 C30 123.99(12) . . ?
N3 C31 C30 112.99(11) . . ?
N3 C32 C33 110.75(11) . . ?
N3 C32 C34 111.39(11) . . ?
C33 C32 C34 108.98(12) . . ?
N3 C32 K 103.20(7) . 3_566 ?
C33 C32 K 144.09(9) . 3_566 ?
C34 C32 K 67.24(8) . 3_566 ?
N3 C32 H32 108.6 . . ?
C33 C32 H32 108.6 . . ?
C34 C32 H32 108.6 . . ?
K C32 H32 47.3 3_566 . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C35 C37 108.33(12) . . ?
N4 C35 C36 111.73(11) . . ?
C37 C35 C36 110.67(13) . . ?
N4 C35 K 49.91(6) . 3_566 ?
C37 C35 K 82.57(9) . 3_566 ?
C36 C35 K 82.90(8) . 3_566 ?
N4 C35 H35 108.7 . . ?
C37 C35 H35 108.7 . . ?
C36 C35 H35 108.7 . . ?
K C35 H35 158.6 3_566 . ?
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 . . ?
C39 C38 C43 120.2(2) . . ?
C39 C38 K 84.90(13) . . ?
C43 C38 K 76.48(11) . . ?
C39 C38 H38 119.9 . . ?
C43 C38 H38 119.9 . . ?
K C38 H38 108.9 . . ?
C40 C39 C38 120.2(2) . . ?
C40 C39 K 83.13(14) . . ?
C38 C39 K 71.49(12) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
K C39 H39 116 . . ?
C39 C40 C41 119.8(2) . . ?
C39 C40 K 74.45(15) . . ?
C41 C40 K 76.64(14) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
K C40 H40 119.9 . . ?
C42 C41 C40 119.7(2) . . ?
C42 C41 K 72.66(12) . . ?
C40 C41 K 80.52(15) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
K C41 H41 117.4 . . ?
C43 C42 C41 120.0(2) . . ?
C43 C42 K 73.50(11) . . ?
C41 C42 K 84.00(13) . . ?
C43 C42 H42 120 . . ?
C41 C42 H42 120 . . ?
K C42 H42 112.9 . . ?
C42 C43 C38 120.1(2) . . ?
C42 C43 K 82.80(11) . . ?
C38 C43 K 78.98(11) . . ?
C42 C43 H43 120 . . ?
C38 C43 H43 120 . . ?
K C43 H43 108.5 . . ?
C2S C1S C6S 119.1(3) . . ?
C2S C1S H1S 120.4 . . ?
C6S C1S H1S 120.4 . . ?
C1S C2S C3S 121.0(2) . . ?
C1S C2S H2S 119.5 . . ?
C3S C2S H2S 119.5 . . ?
C4S C3S C2S 119.4(2) . . ?
C4S C3S H3S 120.3 . . ?
C2S C3S H3S 120.3 . . ?
C3S C4S C5S 119.8(2) . . ?
C3S C4S H4S 120.1 . . ?
C5S C4S H4S 120.1 . . ?
C6S C5S C4S 120.7(2) . . ?
C6S C5S H5S 119.7 . . ?
C4S C5S H5S 119.7 . . ?
C5S C6S C1S 120.0(2) . . ?
C5S C6S H6S 120 . . ?
C1S C6S H6S 120 . . ?
C12S C7S C8S 120.3(3) . . ?
C12S C7S H7S 119.8 . . ?
C8S C7S H7S 119.8 . . ?
C9S C8S C7S 120.2(2) . . ?
C9S C8S H8S 119.9 . . ?
C7S C8S H8S 119.9 . . ?
C8S C9S C10S 120.8(2) . . ?
C8S C9S H9S 119.6 . . ?
C10S C9S H9S 119.6 . . ?
C9S C10S C11S 119.0(2) . . ?
C9S C10S H10S 120.5 . . ?
C11S C10S H10S 120.5 . . ?
C12S C11S C10S 120.0(2) . . ?
C12S C11S H11S 120 . . ?
C10S C11S H11S 120 . . ?
C7S C12S C11S 119.6(2) . . ?
C7S C12S H12S 120.2 . . ?
C11S C12S H12S 120.2 . . ?
C15S C13S C14S 119.95(18) 3_556 . ?
C15S C13S H13S 120 3_556 . ?
C14S C13S H13S 120 . . ?
C15S C14S C13S 119.73(19) . . ?
C15S C14S H14S 120.1 . . ?
C13S C14S H14S 120.1 . . ?
C13S C15S C14S 120.32(18) 3_556 . ?
C13S C15S H15S 119.8 3_556 . ?
C14S C15S H15S 119.8 . . ?
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
K O 2.6643(9) . ?
K N4 2.7498(11) 3_566 ?
K C43 3.2138(18) . ?
K C38 3.245(2) . ?
K C34 3.2487(19) 3_566 ?
K C42 3.3253(19) . ?
K C39 3.408(2) . ?
K C35 3.4575(14) 3_566 ?
K C41 3.465(2) . ?
K C40 3.512(3) . ?
K C32 3.5187(13) 3_566 ?
K Al 3.6595(5) . ?
Si1 N1 1.7277(11) . ?
Si1 N2 1.7611(12) . ?
Si1 C13 1.8739(14) . ?
Si1 C14 1.8747(14) . ?
Si2 O 1.6298(10) . ?
Si2 N2 1.7480(11) . ?
Si2 C28 1.8631(15) . ?
Si2 C27 1.8778(15) . ?
Al O 1.7694(10) . ?
Al N1 1.8789(11) . ?
Al N3 1.9041(11) . ?
Al C29 1.9739(14) . ?
N1 C1 1.4510(16) . ?
N2 C15 1.4549(16) . ?
N3 C31 1.3722(17) . ?
N3 C32 1.4715(16) . ?
N4 C31 1.3019(18) . ?
N4 C35 1.4753(17) . ?
N4 K 2.7497(11) 3_566 ?
C1 C2 1.4144(19) . ?
C1 C6 1.4217(18) . ?
C2 C3 1.399(2) . ?
C2 C7 1.5209(19) . ?
C3 C4 1.379(2) . ?
C3 H3 0.95 . ?
C4 C5 1.379(2) . ?
C4 H4 0.95 . ?
C5 C6 1.398(2) . ?
C5 H5 0.95 . ?
C6 C10 1.517(2) . ?
C7 C8 1.533(2) . ?
C7 C9 1.534(2) . ?
C7 H7 1 . ?
C8 H8C 0.98 . ?
C8 H8B 0.98 . ?
C8 H8A 0.98 . ?
C9 H9C 0.98 . ?
C9 H9B 0.98 . ?
C9 H9A 0.98 . ?
C10 C11 1.532(2) . ?
C10 C12 1.540(2) . ?
C10 H10 1 . ?
C11 H11C 0.98 . ?
C11 H11B 0.98 . ?
C11 H11A 0.98 . ?
C12 H12C 0.98 . ?
C12 H12B 0.98 . ?
C12 H12A 0.98 . ?
C13 H13C 0.98 . ?
C13 H13B 0.98 . ?
C13 H13A 0.98 . ?
C14 H14C 0.98 . ?
C14 H14B 0.98 . ?
C14 H14A 0.98 . ?
C15 C16 1.408(2) . ?
C15 C20 1.415(2) . ?
C16 C17 1.401(2) . ?
C16 C21 1.518(2) . ?
C17 C18 1.377(3) . ?
C17 H17 0.95 . ?
C18 C19 1.379(3) . ?
C18 H18 0.95 . ?
C19 C20 1.399(2) . ?
C19 H19 0.95 . ?
C20 C24 1.514(2) . ?
C21 C23 1.534(2) . ?
C21 C22 1.536(2) . ?
C21 H21 1 . ?
C22 H22C 0.98 . ?
C22 H22B 0.98 . ?
C22 H22A 0.98 . ?
C23 H23C 0.98 . ?
C23 H23B 0.98 . ?
C23 H23A 0.98 . ?
C24 C26 1.527(2) . ?
C24 C25 1.534(2) . ?
C24 H24 1 . ?
C25 H25C 0.98 . ?
C25 H25B 0.98 . ?
C25 H25A 0.98 . ?
C26 H26C 0.98 . ?
C26 H26B 0.98 . ?
C26 H26A 0.98 . ?
C27 H27C 0.98 . ?
C27 H27B 0.98 . ?
C27 H27A 0.98 . ?
C28 H28C 0.98 . ?
C28 H28B 0.98 . ?
C28 H28A 0.98 . ?
C29 C30 1.538(2) . ?
C29 H29B 0.98(2) . ?
C29 H29A 0.98(2) . ?
C30 C31 1.5285(18) . ?
C30 H30B 1.02(2) . ?
C30 H30A 0.981(18) . ?
C32 C33 1.5170(18) . ?
C32 C34 1.5216(19) . ?
C32 K 3.5187(13) 3_566 ?
C32 H32 1 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 C37 1.523(2) . ?
C35 C36 1.525(2) . ?
C35 K 3.4576(14) 3_566 ?
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 1.371(4) . ?
C38 C43 1.373(3) . ?
C38 H38 0.95 . ?
C39 C40 1.349(4) . ?
C39 H39 0.95 . ?
C40 C41 1.382(4) . ?
C40 H40 0.95 . ?
C41 C42 1.380(4) . ?
C41 H41 0.95 . ?
C42 C43 1.347(3) . ?
C42 H42 0.95 . ?
C43 H43 0.95 . ?
C1S C2S 1.368(4) . ?
C1S C6S 1.382(4) . ?
C1S H1S 0.95 . ?
C2S C3S 1.374(4) . ?
C2S H2S 0.95 . ?
C3S C4S 1.369(3) . ?
C3S H3S 0.95 . ?
C4S C5S 1.373(3) . ?
C4S H4S 0.95 . ?
C5S C6S 1.361(3) . ?
C5S H5S 0.95 . ?
C6S H6S 0.95 . ?
C7S C12S 1.367(4) . ?
C7S C8S 1.369(3) . ?
C7S H7S 0.95 . ?
C8S C9S 1.364(4) . ?
C8S H8S 0.95 . ?
C9S C10S 1.371(3) . ?
C9S H9S 0.95 . ?
C10S C11S 1.388(3) . ?
C10S H10S 0.95 . ?
C11S C12S 1.384(4) . ?
C11S H11S 0.95 . ?
C12S H12S 0.95 . ?
C13S C15S 1.369(3) 3_556 ?
C13S C14S 1.376(3) . ?
C13S H13S 0.95 . ?
C14S C15S 1.370(3) . ?
C14S H14S 0.95 . ?
C15S C13S 1.369(3) 3_556 ?
C15S H15S 0.95 . ?
