#------------------------------------------------------------------------------
#$Date: 2023-07-05 12:48:51 +0300 (Wed, 05 Jul 2023) $
#$Revision: 284906 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/91/1569169.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_1569169
loop_
_publ_author_name
'Evans, Matthew J.'
'Anker, Mathew D.'
'McMullin, Claire L.'
'Coles, Martyn P.'
_publ_section_title
;
 Controlled reductive C-C coupling of isocyanides promoted by an aluminyl
 anion.
;
_journal_issue                   23
_journal_name_full               'Chemical science'
_journal_page_first              6278
_journal_page_last               6288
_journal_paper_doi               10.1039/d3sc01387a
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C47 H83 Al K N5 O7 Si2'
_chemical_formula_sum            'C47 H83 Al K N5 O7 Si2'
_chemical_formula_weight         952.44
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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             2021-08-09T17:42:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2023-03-09 deposited with the CCDC.	2023-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                104.783(2)
_cell_angle_beta                 105.037(2)
_cell_angle_gamma                99.317(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3130(3)
_cell_length_b                   12.5109(3)
_cell_length_c                   19.2634(5)
_cell_measurement_reflns_used    15904
_cell_measurement_temperature    120.1(2)
_cell_measurement_theta_max      72.955
_cell_measurement_theta_min      4.66
_cell_measurement_wavelength     1.54184
_cell_volume                     2687.05(13)
_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      120.1(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_measured_fraction_theta_full 0.9701
_diffrn_measured_fraction_theta_max 0.9849
_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      -0.0028637
_diffrn_orient_matrix_UB_12      0.0210311
_diffrn_orient_matrix_UB_13      -0.0757706
_diffrn_orient_matrix_UB_21      0.132786
_diffrn_orient_matrix_UB_22      0.0459028
_diffrn_orient_matrix_UB_23      0.0294265
_diffrn_orient_matrix_UB_31      0.014423
_diffrn_orient_matrix_UB_32      -0.1212402
_diffrn_orient_matrix_UB_33      -0.0314449
_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  0.0231
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30839
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        74.0807
_diffrn_reflns_theta_max         73.2362
_diffrn_reflns_theta_min         3.7682
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.848
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.559
_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    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.118
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.12
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     682
_refine_ls_number_reflns         10624
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.12
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0814
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0410P)²+8.4948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1874
_refine_ls_wR_factor_ref         0.1889
_reflns_number_gt                10030
_reflns_number_total             10624
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01387a2.cif
_cod_data_source_block           compound-1-crypt
_cod_depositor_comments
'Adding full bibliography for 1569168--1569174.cif.'
_cod_database_code               1569169
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.45768(7) -0.30853(6) 0.25680(5) 0.03334(19) Uani 1 d . .
Si1 Si 1.05520(9) 0.14339(8) 0.24914(6) 0.0311(2) Uani 1 d . .
Al1 Al 0.79044(10) 0.04656(10) 0.19747(7) 0.0222(3) Uani 0.773(3) d A 1
H1X H 0.731(4) 0.015(4) 0.1077(12) 0.027 Uiso 0.773(3) d A 1
Si2 Si 0.8883(4) 0.2991(4) 0.23134(19) 0.0211(5) Uani 0.773(3) d A 1
O1 O 0.9941(3) 0.2417(3) 0.2201(2) 0.0230(6) Uani 0.773(3) d A 1
C7 C 0.9182(4) -0.1171(4) 0.0673(3) 0.0305(10) Uani 0.773(3) d A 1
H7 H 0.9211 -0.0339 0.0837 0.037 Uiso 0.773(3) calc A 1
C8 C 1.0073(5) -0.1334(5) 0.0250(3) 0.0417(12) Uani 0.773(3) d A 1
H8A H 1.0081 -0.2141 0.0095 0.062 Uiso 0.773(3) calc A 1
H8B H 1.0844 -0.0881 0.0584 0.062 Uiso 0.773(3) calc A 1
H8C H 0.9861 -0.1084 -0.0199 0.062 Uiso 0.773(3) calc A 1
C9 C 0.7964(5) -0.1792(5) 0.0132(3) 0.0497(15) Uani 0.773(3) d A 1
H9A H 0.7909 -0.2612 -0.004 0.075 Uiso 0.773(3) calc A 1
H9B H 0.7809 -0.151 -0.0306 0.075 Uiso 0.773(3) calc A 1
H9C H 0.7392 -0.1651 0.0394 0.075 Uiso 0.773(3) calc A 1
C16 C 0.8339(4) 0.3388(5) 0.1437(3) 0.0313(11) Uani 0.773(3) d A 1
H16A H 0.8971 0.3914 0.1383 0.047 Uiso 0.773(3) calc A 1
H16B H 0.7704 0.3758 0.1473 0.047 Uiso 0.773(3) calc A 1
H16C H 0.8058 0.27 0.0996 0.047 Uiso 0.773(3) calc A 1
C26 C 0.8332(4) 0.2617(5) 0.4068(3) 0.0303(10) Uani 0.773(3) d A 1
H26 H 0.8923 0.2653 0.3797 0.036 Uiso 0.773(3) calc A 1
C27 C 0.8768(5) 0.3638(5) 0.4797(3) 0.0465(14) Uani 0.773(3) d A 1
H27A H 0.823 0.3589 0.509 0.07 Uiso 0.773(3) calc A 1
H27B H 0.8813 0.4348 0.4667 0.07 Uiso 0.773(3) calc A 1
H27C H 0.9539 0.3627 0.5098 0.07 Uiso 0.773(3) calc A 1
C28 C 0.8230(5) 0.1514(5) 0.4270(3) 0.0447(13) Uani 0.773(3) d A 1
H28A H 0.7611 0.143 0.4499 0.067 Uiso 0.773(3) calc A 1
H28B H 0.8966 0.1534 0.463 0.067 Uiso 0.773(3) calc A 1
H28C H 0.8049 0.0867 0.3811 0.067 Uiso 0.773(3) calc A 1
Al1A Al 0.8537(5) 0.0814(5) 0.3014(3) 0.0399(15) Uani 0.227(3) d A 2
H2X H 0.923(15) 0.116(17) 0.390(3) 0.048 Uiso 0.227(3) d A 2
O1A O 1.0224(10) 0.2571(10) 0.2697(10) 0.041(3) Uani 0.227(3) d A 2
Si2A Si 0.8963(16) 0.2962(16) 0.2523(7) 0.041(3) Uani 0.227(3) d A 2
C7A C 0.8667(17) -0.0805(18) 0.0913(12) 0.046(5) Uani 0.227(3) d A 2
H7A H 0.9024 0.0027 0.1173 0.055 Uiso 0.227(3) calc A 2
C8A C 0.890(3) -0.114(3) 0.0177(18) 0.085(9) Uani 0.227(3) d A 2
H8A1 H 0.8615 -0.197 -0.0056 0.127 Uiso 0.227(3) calc A 2
H8A2 H 0.9731 -0.0918 0.0261 0.127 Uiso 0.227(3) calc A 2
H8A3 H 0.849 -0.0761 -0.0158 0.127 Uiso 0.227(3) calc A 2
C9A C 0.7348(18) -0.104(2) 0.0777(14) 0.063(6) Uani 0.227(3) d A 2
H9A1 H 0.7023 -0.0548 0.0497 0.095 Uiso 0.227(3) calc A 2
H9A2 H 0.7199 -0.087 0.1265 0.095 Uiso 0.227(3) calc A 2
H9A3 H 0.6984 -0.1838 0.0484 0.095 Uiso 0.227(3) calc A 2
C16A C 0.8609(19) 0.286(3) 0.1518(15) 0.077(10) Uani 0.227(3) d A 2
H16D H 0.8411 0.2055 0.1211 0.116 Uiso 0.227(3) calc A 2
H16E H 0.928 0.3275 0.1431 0.116 Uiso 0.227(3) calc A 2
H16F H 0.7947 0.3188 0.1375 0.116 Uiso 0.227(3) calc A 2
C26A C 0.812(2) 0.320(2) 0.4308(13) 0.056(6) Uani 0.227(3) d A 2
H26A H 0.8858 0.3087 0.4206 0.067 Uiso 0.227(3) calc A 2
C27A C 0.841(2) 0.450(2) 0.4782(13) 0.064(7) Uani 0.227(3) d A 2
H27D H 0.8401 0.4967 0.4443 0.096 Uiso 0.227(3) calc A 2
H27E H 0.9172 0.4716 0.5163 0.096 Uiso 0.227(3) calc A 2
H27F H 0.7819 0.4627 0.5034 0.096 Uiso 0.227(3) calc A 2
C28A C 0.795(3) 0.248(3) 0.4845(14) 0.073(7) Uani 0.227(3) d A 2
H28D H 0.8649 0.2717 0.5288 0.11 Uiso 0.227(3) calc A 2
H28E H 0.7821 0.1672 0.4575 0.11 Uiso 0.227(3) calc A 2
H28F H 0.7283 0.2612 0.501 0.11 Uiso 0.227(3) calc A 2
O2 O 0.2253(3) -0.4694(2) 0.17947(17) 0.0434(7) Uani 1 d . .
O3 O 0.3553(2) -0.4646(2) 0.32811(18) 0.0446(7) Uani 1 d . .
O4 O 0.3753(2) -0.1325(2) 0.22104(16) 0.0390(6) Uani 1 d . .
O5 O 0.4731(3) -0.1120(2) 0.37705(16) 0.0421(7) Uani 1 d . .
O6 O 0.5475(3) -0.4032(2) 0.14060(16) 0.0415(6) Uani 1 d . .
O7 O 0.6718(2) -0.3577(2) 0.29693(16) 0.0381(6) Uani 1 d . .
N1 N 0.9430(3) 0.0272(3) 0.2259(2) 0.0357(7) Uani 1 d . .
N2 N 0.7924(3) 0.1978(3) 0.2477(2) 0.0353(7) Uani 1 d . .
N3 N 0.6422(3) -0.1208(3) 0.2541(2) 0.0486(9) Uani 1 d . .
N4 N 0.3200(3) -0.3421(3) 0.09284(19) 0.0388(7) Uani 1 d . .
N5 N 0.5732(3) -0.2962(3) 0.42118(19) 0.0386(7) Uani 1 d . .
C1 C 0.9587(3) -0.0869(3) 0.2122(2) 0.0279(7) Uani 1 d . .
C2 C 0.9421(3) -0.1554(3) 0.1381(2) 0.0380(9) Uani 1 d . .
C3 C 0.9535(4) -0.2677(3) 0.1252(3) 0.0455(10) Uani 1 d . .
H3 H 0.9401 -0.3143 0.075 0.055 Uiso 1 calc . .
C4 C 0.9833(4) -0.3116(3) 0.1830(3) 0.0479(11) Uani 1 d . .
H4 H 0.9908 -0.388 0.1732 0.057 Uiso 1 calc . .
C5 C 1.0025(4) -0.2452(3) 0.2554(3) 0.0422(9) Uani 1 d . .
H5 H 1.0247 -0.276 0.2957 0.051 Uiso 1 calc . .
C6 C 0.9905(3) -0.1334(3) 0.2717(2) 0.0334(8) Uani 1 d . .
C10 C 1.0076(4) -0.0656(4) 0.3525(2) 0.0466(10) Uani 1 d . .
H10 H 0.9923 0.0107 0.3531 0.056 Uiso 1 calc . .
C11 C 1.1315(4) -0.0473(5) 0.4023(3) 0.0599(13) Uani 1 d . .
H11C H 1.1495 -0.1214 0.4002 0.09 Uiso 1 calc . .
H11B H 1.1396 -0.0056 0.4547 0.09 Uiso 1 calc . .
H11A H 1.1851 -0.0033 0.3843 0.09 Uiso 1 calc . .
C12 C 0.9235(4) -0.1248(4) 0.3855(3) 0.0524(12) Uani 1 d . .
H12C H 0.8436 -0.1379 0.3531 0.079 Uiso 1 calc . .
H12B H 0.933 -0.0764 0.4365 0.079 Uiso 1 calc . .
H12A H 0.9402 -0.198 0.3879 0.079 Uiso 1 calc . .
C13 C 1.1365(5) 0.2057(4) 0.3502(3) 0.0702(17) Uani 1 d . .
H13C H 1.174 0.2861 0.3609 0.105 Uiso 1 calc . .
H13B H 1.1957 0.1644 0.3639 0.105 Uiso 1 calc . .
H13A H 1.0833 0.2 0.3799 0.105 Uiso 1 calc . .
C14 C 1.1561(4) 0.1181(4) 0.1948(3) 0.0478(11) Uani 1 d . .
H14C H 1.1176 0.11 0.1417 0.072 Uiso 1 calc . .
H14B H 1.1801 0.0481 0.1981 0.072 Uiso 1 calc . .
H14A H 1.2244 0.1826 0.2155 0.072 Uiso 1 calc . .
C15 C 0.9398(3) 0.4357(3) 0.3127(2) 0.0370(8) Uani 1 d . .
H15C H 0.9992 0.4271 0.3546 0.055 Uiso 1 calc A 1
H15B H 0.8743 0.4531 0.3295 0.055 Uiso 1 calc A 1
H15A H 0.9729 0.4979 0.2964 0.055 Uiso 1 calc A 1
C17 C 0.7006(3) 0.2287(3) 0.2760(2) 0.0290(7) Uani 1 d . .
C18 C 0.5922(3) 0.2214(3) 0.2249(2) 0.0337(8) Uani 1 d . .
C19 C 0.5050(3) 0.2532(4) 0.2538(3) 0.0434(10) Uani 1 d . .
H19 H 0.4323 0.2493 0.2195 0.052 Uiso 1 calc . .
C20 C 0.5210(4) 0.2895(4) 0.3294(3) 0.0504(11) Uani 1 d . .
H20 H 0.4604 0.3104 0.3477 0.06 Uiso 1 calc . .
C21 C 0.6274(4) 0.2954(4) 0.3792(3) 0.0476(11) Uani 1 d . .
H21 H 0.639 0.3204 0.4321 0.057 Uiso 1 calc . .
C22 C 0.7176(3) 0.2657(3) 0.3537(2) 0.0389(9) Uani 1 d . .
C23 C 0.5626(4) 0.1779(4) 0.1396(3) 0.0495(11) Uani 1 d . .
H23 H 0.6356 0.1692 0.1276 0.059 Uiso 1 calc . .
C24 C 0.4776(4) 0.0585(4) 0.1097(3) 0.0595(13) Uani 1 d . .
H24C H 0.5141 0.0064 0.1326 0.089 Uiso 1 calc . .
H24B H 0.4581 0.0293 0.0546 0.089 Uiso 1 calc . .
H24A H 0.4067 0.0643 0.123 0.089 Uiso 1 calc . .
C25 C 0.5112(4) 0.2583(5) 0.0991(3) 0.0610(14) Uani 1 d . .
H25C H 0.4414 0.2712 0.112 0.092 Uiso 1 calc . .
H25B H 0.491 0.2237 0.0443 0.092 Uiso 1 calc . .
H25A H 0.5685 0.3313 0.1153 0.092 Uiso 1 calc . .
C29 C 0.7004(3) -0.0549(3) 0.2396(3) 0.0437(10) Uani 1 d . .
C30 C 0.2012(4) -0.4124(4) 0.0696(3) 0.0478(10) Uani 1 d . .
H30B H 0.1706 -0.4411 0.0136 0.057 Uiso 1 calc . .
H30A H 0.1515 -0.3645 0.0877 0.057 Uiso 1 calc . .
C31 C 0.1948(4) -0.5121(4) 0.1000(3) 0.0513(11) Uani 1 d . .
H31B H 0.1153 -0.562 0.0787 0.062 Uiso 1 calc . .
H31A H 0.2489 -0.5576 0.0856 0.062 Uiso 1 calc . .
C32 C 0.2061(4) -0.5588(4) 0.2110(3) 0.0565(13) Uani 1 d . .
H32B H 0.2565 -0.6109 0.2004 0.068 Uiso 1 calc . .
H32A H 0.1243 -0.6031 0.1882 0.068 Uiso 1 calc . .
C33 C 0.2330(4) -0.5080(5) 0.2937(3) 0.0578(13) Uani 1 d . .
H33B H 0.1936 -0.4455 0.3041 0.069 Uiso 1 calc . .
H33A H 0.2045 -0.5665 0.3153 0.069 Uiso 1 calc . .
C34 C 0.3857(4) -0.4216(4) 0.4077(3) 0.0500(11) Uani 1 d . .
H34B H 0.3506 -0.4795 0.4275 0.06 Uiso 1 calc . .
H34A H 0.3566 -0.3526 0.4223 0.06 Uiso 1 calc . .
C35 C 0.5169(4) -0.3923(4) 0.4405(3) 0.0461(10) Uani 1 d . .
H35B H 0.539 -0.3731 0.4962 0.055 Uiso 1 calc . .
H35A H 0.5454 -0.46 0.4212 0.055 Uiso 1 calc . .
C36 C 0.3181(4) -0.2270(4) 0.0888(2) 0.0440(10) Uani 1 d . .
H36B H 0.2615 -0.233 0.0401 0.053 Uiso 1 calc . .
H36A H 0.3956 -0.1889 0.0895 0.053 Uiso 1 calc . .
C37 C 0.2867(4) -0.1535(4) 0.1527(3) 0.0424(9) Uani 1 d . .
H37B H 0.2777 -0.0806 0.1436 0.051 Uiso 1 calc . .
H37A H 0.2122 -0.1931 0.1554 0.051 Uiso 1 calc . .
C38 C 0.3634(4) -0.0465(4) 0.2811(3) 0.0480(11) Uani 1 d . .
H38B H 0.2934 -0.0741 0.2939 0.058 Uiso 1 calc . .
H38A H 0.3554 0.0224 0.2659 0.058 Uiso 1 calc . .
C39 C 0.4703(4) -0.0180(3) 0.3490(3) 0.0457(10) Uani 1 d . .
H39B H 0.5406 0.0008 0.3343 0.055 Uiso 1 calc . .
H39A H 0.4694 0.0493 0.389 0.055 Uiso 1 calc . .
C40 C 0.5775(4) -0.0917(3) 0.4372(2) 0.0422(9) Uani 1 d . .
H40B H 0.5894 -0.0183 0.4763 0.051 Uiso 1 calc . .
H40A H 0.6445 -0.0877 0.4178 0.051 Uiso 1 calc . .
C41 C 0.5683(4) -0.1873(4) 0.4707(2) 0.0441(10) Uani 1 d . .
H41B H 0.6322 -0.1656 0.519 0.053 Uiso 1 calc . .
H41A H 0.4943 -0.198 0.4823 0.053 Uiso 1 calc . .
C42 C 0.3846(4) -0.3948(4) 0.0445(2) 0.0458(10) Uani 1 d . .
H42B H 0.3638 -0.3759 -0.0033 0.055 Uiso 1 calc . .
H42A H 0.3601 -0.4787 0.0318 0.055 Uiso 1 calc . .
C43 C 0.5145(4) -0.3570(4) 0.0806(2) 0.0426(9) Uani 1 d . .
H43B H 0.5529 -0.3834 0.0424 0.051 Uiso 1 calc . .
H43A H 0.5391 -0.2727 0.1002 0.051 Uiso 1 calc . .
C44 C 0.6704(4) -0.3836(4) 0.1700(2) 0.0428(9) Uani 1 d . .
H44B H 0.7066 -0.301 0.1853 0.051 Uiso 1 calc . .
H44A H 0.7003 -0.4237 0.1304 0.051 Uiso 1 calc . .
C45 C 0.7014(4) -0.4255(4) 0.2366(2) 0.0432(10) Uani 1 d . .
H45B H 0.659 -0.5061 0.2226 0.052 Uiso 1 calc . .
H45A H 0.7856 -0.4212 0.2527 0.052 Uiso 1 calc . .
C46 C 0.7104(4) -0.3866(3) 0.3646(2) 0.0401(9) Uani 1 d . .
H46B H 0.7931 -0.3883 0.3755 0.048 Uiso 1 calc . .
H46A H 0.6648 -0.463 0.3588 0.048 Uiso 1 calc . .
C47 C 0.6949(4) -0.2981(4) 0.4286(2) 0.0421(9) Uani 1 d . .
H47B H 0.7301 -0.3124 0.4767 0.05 Uiso 1 calc . .
H47A H 0.7375 -0.222 0.4316 0.05 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
-2 8 0 0.0876
7 1 -7 0.0522
-2 -1 12 0.0977
2 0 -12 0.0808
2 3 -12 0.0818
0 6 -10 0.0977
4 4 4 0.0962
-7 4 5 0.0793
-7 -2 5 0.0532
-2 -8 4 0.1105
-5 -4 9 0.0691
-7 2 9 0.0859
-2 -5 12 0.1159
1 -8 6 0.143
5 -6 5 0.1602
-4 8 -1 0.0961
6 4 -6 0.0632
3 0 9 0.0945
-6 -5 4 0.0572
-2 7 4 0.0742
-4 4 -8 0.094
3 -7 -3 0.1332
7 0 -9 0.0529
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
O4 K O7 136.34(9) . . ?
O4 K O6 105.90(9) . . ?
O7 K O6 61.56(9) . . ?
O4 K O5 61.45(9) . . ?
O7 K O5 104.64(9) . . ?
O6 K O5 146.59(9) . . ?
O4 K O3 126.50(9) . . ?
O7 K O3 93.06(8) . . ?
O6 K O3 117.59(9) . . ?
O5 K O3 92.12(9) . . ?
O4 K O2 91.65(8) . . ?
O7 K O2 128.58(8) . . ?
O6 K O2 93.19(9) . . ?
O5 K O2 116.74(8) . . ?
O3 K O2 57.96(8) . . ?
O4 K N3 66.30(9) . . ?
O7 K N3 70.08(9) . . ?
O6 K N3 72.77(9) . . ?
O5 K N3 73.88(9) . . ?
O3 K N3 153.79(11) . . ?
O2 K N3 148.19(10) . . ?
O4 K N4 60.86(9) . . ?
O7 K N4 122.63(9) . . ?
O6 K N4 61.13(9) . . ?
O5 K N4 121.64(9) . . ?
O3 K N4 115.26(9) . . ?
O2 K N4 57.60(9) . . ?
N3 K N4 90.91(10) . . ?
O4 K N5 121.84(9) . . ?
O7 K N5 60.36(9) . . ?
O6 K N5 121.18(9) . . ?
O5 K N5 60.42(9) . . ?
O3 K N5 58.18(9) . . ?
O2 K N5 115.83(9) . . ?
N3 K N5 95.66(10) . . ?
N4 K N5 173.43(9) . . ?
O1A Si1 N1 114.0(4) . . ?
O1 Si1 N1 105.27(16) . . ?
O1A Si1 C13 77.3(7) . . ?
O1 Si1 C13 108.2(2) . . ?
N1 Si1 C13 115.6(2) . . ?
O1A Si1 C14 122.4(5) . . ?
O1 Si1 C14 104.34(19) . . ?
N1 Si1 C14 112.89(18) . . ?
C13 Si1 C14 109.7(3) . . ?
N2 Al1 N1 108.62(14) . . ?
N2 Al1 C29 106.91(16) . . ?
N1 Al1 C29 105.26(16) . . ?
N2 Al1 H1X 111.1(18) . . ?
N1 Al1 H1X 114.3(18) . . ?
C29 Al1 H1X 110.3(18) . . ?
O1 Si2 N2 105.5(3) . . ?
O1 Si2 C16 105.2(3) . . ?
N2 Si2 C16 116.8(3) . . ?
O1 Si2 C15 111.9(3) . . ?
N2 Si2 C15 110.9(2) . . ?
C16 Si2 C15 106.5(3) . . ?
Si2 O1 Si1 136.5(2) . . ?
C9 C7 C2 110.4(4) . . ?
C9 C7 C8 109.5(5) . . ?
C2 C7 C8 113.8(4) . . ?
C9 C7 H7 107.6 . . ?
C2 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
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 . . ?
C28 C26 C27 109.4(4) . . ?
C28 C26 C22 111.5(4) . . ?
C27 C26 C22 111.6(5) . . ?
C28 C26 H26 108.1 . . ?
C27 C26 H26 108.1 . . ?
C22 C26 H26 108.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N1 Al1A N2 93.7(2) . . ?
N1 Al1A C29 93.9(3) . . ?
N2 Al1A C29 94.2(3) . . ?
N1 Al1A H2X 117(7) . . ?
N2 Al1A H2X 123(7) . . ?
C29 Al1A H2X 126(7) . . ?
Si1 O1A Si2A 133.9(11) . . ?
N2 Si2A O1A 111.1(11) . . ?
N2 Si2A C15 127.0(10) . . ?
O1A Si2A C15 100.8(11) . . ?
N2 Si2A C16A 99.6(12) . . ?
O1A Si2A C16A 102.7(14) . . ?
C15 Si2A C16A 113.6(14) . . ?
C8A C7A C9A 110(2) . . ?
C8A C7A C2 101(2) . . ?
C9A C7A C2 118.3(15) . . ?
C8A C7A H7A 109.1 . . ?
C9A C7A H7A 109.1 . . ?
C2 C7A H7A 109.1 . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
C7A C9A H9A1 109.5 . . ?
C7A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
C7A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
Si2A C16A H16D 109.5 . . ?
Si2A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
Si2A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C22 C26A C28A 109.7(19) . . ?
C22 C26A C27A 123(2) . . ?
C28A C26A C27A 108(2) . . ?
C22 C26A H26A 104.8 . . ?
C28A C26A H26A 104.8 . . ?
C27A C26A H26A 104.8 . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C26A C28A H28D 109.5 . . ?
C26A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C26A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C31 O2 C32 111.1(3) . . ?
C31 O2 K 115.2(2) . . ?
C32 O2 K 113.4(3) . . ?
C34 O3 C33 111.6(3) . . ?
C34 O3 K 114.8(2) . . ?
C33 O3 K 112.9(3) . . ?
C37 O4 C38 112.0(3) . . ?
C37 O4 K 120.1(2) . . ?
C38 O4 K 117.0(3) . . ?
C39 O5 C40 111.5(3) . . ?
C39 O5 K 108.8(2) . . ?
C40 O5 K 109.0(2) . . ?
C43 O6 C44 111.8(3) . . ?
C43 O6 K 109.7(2) . . ?
C44 O6 K 110.2(2) . . ?
C45 O7 C46 111.9(3) . . ?
C45 O7 K 115.5(2) . . ?
C46 O7 K 120.1(2) . . ?
C1 N1 Si1 122.5(2) . . ?
C1 N1 Al1 118.3(2) . . ?
Si1 N1 Al1 117.88(17) . . ?
C1 N1 Al1A 118.1(3) . . ?
Si1 N1 Al1A 102.7(2) . . ?
C17 N2 Si2A 118.9(7) . . ?
C17 N2 Si2 120.3(3) . . ?
C17 N2 Al1 123.5(2) . . ?
Si2 N2 Al1 113.4(2) . . ?
C17 N2 Al1A 106.6(3) . . ?
Si2A N2 Al1A 111.5(6) . . ?
C29 N3 K 167.6(4) . . ?
C36 N4 C30 110.2(3) . . ?
C36 N4 C42 110.2(3) . . ?
C30 N4 C42 110.4(3) . . ?
C36 N4 K 105.2(2) . . ?
C30 N4 K 113.2(3) . . ?
C42 N4 K 107.5(3) . . ?
C35 N5 C41 110.6(3) . . ?
C35 N5 C47 110.0(3) . . ?
C41 N5 C47 109.7(3) . . ?
C35 N5 K 112.0(2) . . ?
C41 N5 K 108.0(3) . . ?
C47 N5 K 106.4(2) . . ?
C2 C1 C6 118.2(3) . . ?
C2 C1 N1 120.3(3) . . ?
C6 C1 N1 121.5(3) . . ?
C3 C2 C1 119.6(4) . . ?
C3 C2 C7 114.3(4) . . ?
C1 C2 C7 126.0(4) . . ?
C3 C2 C7A 137.9(8) . . ?
C1 C2 C7A 97.9(9) . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 121.8(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 119.3(4) . . ?
C5 C6 C10 119.5(4) . . ?
C1 C6 C10 121.1(3) . . ?
C6 C10 C11 111.0(4) . . ?
C6 C10 C12 111.5(4) . . ?
C11 C10 C12 109.2(4) . . ?
C6 C10 H10 108.4 . . ?
C11 C10 H10 108.4 . . ?
C12 C10 H10 108.4 . . ?
C10 C11 H11C 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11C C11 H11B 109.5 . . ?
C10 C11 H11A 109.5 . . ?
H11C C11 H11A 109.5 . . ?
H11B C11 H11A 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12C C12 H12B 109.5 . . ?
C10 C12 H12A 109.5 . . ?
H12C C12 H12A 109.5 . . ?
H12B C12 H12A 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13C C13 H13B 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
H13C C13 H13A 109.5 . . ?
H13B C13 H13A 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
H14C C14 H14A 109.5 . . ?
H14B C14 H14A 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15C C15 H15B 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
H15C C15 H15A 109.5 . . ?
H15B C15 H15A 109.5 . . ?
C22 C17 C18 119.4(3) . . ?
C22 C17 N2 120.6(3) . . ?
C18 C17 N2 120.0(3) . . ?
C19 C18 C17 118.8(4) . . ?
C19 C18 C23 117.3(4) . . ?
C17 C18 C23 123.9(4) . . ?
C20 C19 C18 122.1(4) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C19 C20 C21 118.8(4) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C20 C21 C22 121.6(4) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C17 119.3(4) . . ?
C21 C22 C26A 95.5(11) . . ?
C17 C22 C26A 142.6(10) . . ?
C21 C22 C26 123.1(4) . . ?
C17 C22 C26 117.4(4) . . ?
C18 C23 C25 113.7(4) . . ?
C18 C23 C24 108.7(4) . . ?
C25 C23 C24 110.3(4) . . ?
C18 C23 H23 108 . . ?
C25 C23 H23 108 . . ?
C24 C23 H23 108 . . ?
C23 C24 H24C 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24C C24 H24B 109.5 . . ?
C23 C24 H24A 109.5 . . ?
H24C C24 H24A 109.5 . . ?
H24B C24 H24A 109.5 . . ?
C23 C25 H25C 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25C C25 H25B 109.5 . . ?
C23 C25 H25A 109.5 . . ?
H25C C25 H25A 109.5 . . ?
H25B C25 H25A 109.5 . . ?
N3 C29 Al1 171.2(4) . . ?
N3 C29 Al1A 135.8(5) . . ?
N4 C30 C31 112.5(4) . . ?
N4 C30 H30B 109.1 . . ?
C31 C30 H30B 109.1 . . ?
N4 C30 H30A 109.1 . . ?
C31 C30 H30A 109.1 . . ?
H30B C30 H30A 107.8 . . ?
O2 C31 C30 108.2(3) . . ?
O2 C31 H31B 110.1 . . ?
C30 C31 H31B 110.1 . . ?
O2 C31 H31A 110.1 . . ?
C30 C31 H31A 110.1 . . ?
H31B C31 H31A 108.4 . . ?
O2 C32 C33 108.4(4) . . ?
O2 C32 H32B 110 . . ?
C33 C32 H32B 110 . . ?
O2 C32 H32A 110 . . ?
C33 C32 H32A 110 . . ?
H32B C32 H32A 108.4 . . ?
O3 C33 C32 109.6(4) . . ?
O3 C33 H33B 109.7 . . ?
C32 C33 H33B 109.7 . . ?
O3 C33 H33A 109.7 . . ?
C32 C33 H33A 109.7 . . ?
H33B C33 H33A 108.2 . . ?
O3 C34 C35 108.3(3) . . ?
O3 C34 H34B 110 . . ?
C35 C34 H34B 110 . . ?
O3 C34 H34A 110 . . ?
C35 C34 H34A 110 . . ?
H34B C34 H34A 108.4 . . ?
N5 C35 C34 112.5(4) . . ?
N5 C35 H35B 109.1 . . ?
C34 C35 H35B 109.1 . . ?
N5 C35 H35A 109.1 . . ?
C34 C35 H35A 109.1 . . ?
H35B C35 H35A 107.8 . . ?
N4 C36 C37 113.8(4) . . ?
N4 C36 H36B 108.8 . . ?
C37 C36 H36B 108.8 . . ?
N4 C36 H36A 108.8 . . ?
C37 C36 H36A 108.8 . . ?
H36B C36 H36A 107.7 . . ?
O4 C37 C36 108.8(3) . . ?
O4 C37 H37B 109.9 . . ?
C36 C37 H37B 109.9 . . ?
O4 C37 H37A 109.9 . . ?
C36 C37 H37A 109.9 . . ?
H37B C37 H37A 108.3 . . ?
O4 C38 C39 108.3(3) . . ?
O4 C38 H38B 110 . . ?
C39 C38 H38B 110 . . ?
O4 C38 H38A 110 . . ?
C39 C38 H38A 110 . . ?
H38B C38 H38A 108.4 . . ?
O5 C39 C38 109.9(3) . . ?
O5 C39 H39B 109.7 . . ?
C38 C39 H39B 109.7 . . ?
O5 C39 H39A 109.7 . . ?
C38 C39 H39A 109.7 . . ?
H39B C39 H39A 108.2 . . ?
O5 C40 C41 108.6(3) . . ?
O5 C40 H40B 110 . . ?
C41 C40 H40B 110 . . ?
O5 C40 H40A 110 . . ?
C41 C40 H40A 110 . . ?
H40B C40 H40A 108.3 . . ?
N5 C41 C40 113.8(3) . . ?
N5 C41 H41B 108.8 . . ?
C40 C41 H41B 108.8 . . ?
N5 C41 H41A 108.8 . . ?
C40 C41 H41A 108.8 . . ?
H41B C41 H41A 107.7 . . ?
N4 C42 C43 113.7(3) . . ?
N4 C42 H42B 108.8 . . ?
C43 C42 H42B 108.8 . . ?
N4 C42 H42A 108.8 . . ?
C43 C42 H42A 108.8 . . ?
H42B C42 H42A 107.7 . . ?
O6 C43 C42 109.4(3) . . ?
O6 C43 H43B 109.8 . . ?
C42 C43 H43B 109.8 . . ?
O6 C43 H43A 109.8 . . ?
C42 C43 H43A 109.8 . . ?
H43B C43 H43A 108.3 . . ?
O6 C44 C45 109.9(3) . . ?
O6 C44 H44B 109.7 . . ?
C45 C44 H44B 109.7 . . ?
O6 C44 H44A 109.7 . . ?
C45 C44 H44A 109.7 . . ?
H44B C44 H44A 108.2 . . ?
O7 C45 C44 109.5(3) . . ?
O7 C45 H45B 109.8 . . ?
C44 C45 H45B 109.8 . . ?
O7 C45 H45A 109.8 . . ?
C44 C45 H45A 109.8 . . ?
H45B C45 H45A 108.2 . . ?
O7 C46 C47 108.4(3) . . ?
O7 C46 H46B 110 . . ?
C47 C46 H46B 110 . . ?
O7 C46 H46A 110 . . ?
C47 C46 H46A 110 . . ?
H46B C46 H46A 108.4 . . ?
N5 C47 C46 114.2(3) . . ?
N5 C47 H47B 108.7 . . ?
C46 C47 H47B 108.7 . . ?
N5 C47 H47A 108.7 . . ?
C46 C47 H47A 108.7 . . ?
H47B C47 H47A 107.6 . . ?
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 O4 2.737(3) . ?
K O7 2.763(3) . ?
K O6 2.827(3) . ?
K O5 2.856(3) . ?
K O3 2.959(3) . ?
K O2 2.975(3) . ?
K N3 3.013(4) . ?
K N4 3.056(4) . ?
K N5 3.069(4) . ?
Si1 O1A 1.525(13) . ?
Si1 O1 1.681(3) . ?
Si1 N1 1.708(3) . ?
Si1 C13 1.834(5) . ?
Si1 C14 1.837(4) . ?
Al1 N2 1.885(3) . ?
Al1 N1 1.890(3) . ?
Al1 C29 2.010(4) . ?
Al1 H1X 1.608(19) . ?
Si2 O1 1.622(5) . ?
Si2 N2 1.736(5) . ?
Si2 C16 1.869(7) . ?
Si2 C15 1.884(5) . ?
C7 C9 1.529(7) . ?
C7 C2 1.532(6) . ?
C7 C8 1.536(7) . ?
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 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C26 C28 1.522(7) . ?
C26 C27 1.537(7) . ?
C26 C22 1.540(6) . ?
C26 H26 1 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
Al1A N1 2.086(7) . ?
Al1A N2 2.117(6) . ?
Al1A C29 2.155(7) . ?
Al1A H2X 1.60(2) . ?
O1A Si2A 1.68(2) . ?
Si2A N2 1.593(19) . ?
Si2A C15 1.739(19) . ?
Si2A C16A 1.84(3) . ?
C7A C8A 1.49(4) . ?
C7A C9A 1.54(3) . ?
C7A C2 1.682(19) . ?
C7A H7A 1 . ?
C8A H8A1 0.98 . ?
C8A H8A2 0.98 . ?
C8A H8A3 0.98 . ?
C9A H9A1 0.98 . ?
C9A H9A2 0.98 . ?
C9A H9A3 0.98 . ?
C16A H16D 0.98 . ?
C16A H16E 0.98 . ?
C16A H16F 0.98 . ?
C26A C22 1.54(2) . ?
C26A C28A 1.56(3) . ?
C26A C27A 1.58(4) . ?
C26A H26A 1 . ?
C27A H27D 0.98 . ?
C27A H27E 0.98 . ?
C27A H27F 0.98 . ?
C28A H28D 0.98 . ?
C28A H28E 0.98 . ?
C28A H28F 0.98 . ?
O2 C31 1.410(6) . ?
O2 C32 1.418(5) . ?
O3 C34 1.414(5) . ?
O3 C33 1.426(5) . ?
O4 C37 1.406(5) . ?
O4 C38 1.422(5) . ?
O5 C39 1.416(5) . ?
O5 C40 1.425(5) . ?
O6 C43 1.417(5) . ?
O6 C44 1.427(5) . ?
O7 C45 1.422(5) . ?
O7 C46 1.425(5) . ?
N1 C1 1.438(4) . ?
N2 C17 1.441(4) . ?
N3 C29 1.140(5) . ?
N4 C36 1.465(5) . ?
N4 C30 1.468(6) . ?
N4 C42 1.474(5) . ?
N5 C35 1.469(5) . ?
N5 C41 1.470(5) . ?
N5 C47 1.472(5) . ?
C1 C2 1.408(5) . ?
C1 C6 1.410(5) . ?
C2 C3 1.400(6) . ?
C3 C4 1.357(7) . ?
C3 H3 0.95 . ?
C4 C5 1.365(6) . ?
C4 H4 0.95 . ?
C5 C6 1.394(5) . ?
C5 H5 0.95 . ?
C6 C10 1.511(6) . ?
C10 C11 1.522(7) . ?
C10 C12 1.536(6) . ?
C10 H10 1 . ?
C11 H11C 0.98 . ?
C11 H11B 0.98 . ?
C11 H11A 0.98 . ?
C12 H12C 0.98 . ?
C12 H12B 0.98 . ?
C12 H12A 0.98 . ?
C13 H13C 0.98 . ?
C13 H13B 0.98 . ?
C13 H13A 0.98 . ?
C14 H14C 0.98 . ?
C14 H14B 0.98 . ?
C14 H14A 0.98 . ?
C15 H15C 0.98 . ?
C15 H15B 0.98 . ?
C15 H15A 0.98 . ?
C17 C22 1.397(6) . ?
C17 C18 1.411(5) . ?
C18 C19 1.397(5) . ?
C18 C23 1.516(6) . ?
C19 C20 1.360(7) . ?
C19 H19 0.95 . ?
C20 C21 1.387(7) . ?
C20 H20 0.95 . ?
C21 C22 1.392(6) . ?
C21 H21 0.95 . ?
C23 C25 1.540(7) . ?
C23 C24 1.550(6) . ?
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 . ?
C30 C31 1.508(7) . ?
C30 H30B 0.99 . ?
C30 H30A 0.99 . ?
C31 H31B 0.99 . ?
C31 H31A 0.99 . ?
C32 C33 1.481(7) . ?
C32 H32B 0.99 . ?
C32 H32A 0.99 . ?
C33 H33B 0.99 . ?
C33 H33A 0.99 . ?
C34 C35 1.518(6) . ?
C34 H34B 0.99 . ?
C34 H34A 0.99 . ?
C35 H35B 0.99 . ?
C35 H35A 0.99 . ?
C36 C37 1.515(5) . ?
C36 H36B 0.99 . ?
C36 H36A 0.99 . ?
C37 H37B 0.99 . ?
C37 H37A 0.99 . ?
C38 C39 1.511(7) . ?
C38 H38B 0.99 . ?
C38 H38A 0.99 . ?
C39 H39B 0.99 . ?
C39 H39A 0.99 . ?
C40 C41 1.499(6) . ?
C40 H40B 0.99 . ?
C40 H40A 0.99 . ?
C41 H41B 0.99 . ?
C41 H41A 0.99 . ?
C42 C43 1.508(6) . ?
C42 H42B 0.99 . ?
C42 H42A 0.99 . ?
C43 H43B 0.99 . ?
C43 H43A 0.99 . ?
C44 C45 1.490(6) . ?
C44 H44B 0.99 . ?
C44 H44A 0.99 . ?
C45 H45B 0.99 . ?
C45 H45A 0.99 . ?
C46 C47 1.509(6) . ?
C46 H46B 0.99 . ?
C46 H46A 0.99 . ?
C47 H47B 0.99 . ?
C47 H47A 0.99 . ?
