#------------------------------------------------------------------------------
#$Date: 2022-06-02 01:02:11 +0300 (Thu, 02 Jun 2022) $
#$Revision: 275723 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/01/7130184.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_7130184
loop_
_publ_author_name
'Liu, Han-Ying'
'Hill, Michael S.'
'Mahon, Mary F.'
_publ_section_title
;
 Diverse reactivity of an Al(I)-centred anion towards ketones.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d2cc02333d
_journal_year                    2022
_chemical_formula_moiety         'C64 H86 Al K N2 O4 Si2'
_chemical_formula_sum            'C64 H86 Al K N2 O4 Si2'
_chemical_formula_weight         1069.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-02
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2022-04-23 deposited with the CCDC.	2022-05-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.877(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.7511(4)
_cell_length_b                   13.3392(2)
_cell_length_c                   20.8348(3)
_cell_measurement_reflns_used    10205
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.0030
_cell_measurement_theta_min      4.3270
_cell_volume                     5915.64(17)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_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  0.0209
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15239
_diffrn_reflns_point_group_measured_fraction_full 0.684
_diffrn_reflns_point_group_measured_fraction_max 0.680
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.119
_diffrn_reflns_theta_min         3.911
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.686
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.426
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.037
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details
;
 Flack x determined using 1942 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.027(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         7932
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0427P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0731
_reflns_Friedel_coverage         0.365
_reflns_Friedel_fraction_full    0.371
_reflns_Friedel_fraction_max     0.364
_reflns_number_gt                7691
_reflns_number_total             7932
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02333d2.cif
_cod_data_source_block           s20msh83-cpd11
_cod_database_code               7130184
_shelxl_version_number           2014-3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C32(H32), C10(H10), C25(H25), C7(H7), C28(H28), C60(H60a)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15a,H15b), C16(H16a,H16b), C58(H58a,H58b), C64(H64a,H64b), C59(H59a,
 H59b), C63(H63a,H63b), C57(H57a,H57b), C62(H62a,H62b), C61(H61a,H61b)
2.c Aromatic/amide H refined with riding coordinates:
 C40(H40), C39(H39), C37(H37), C36(H36), C4(H4), C42(H42), C5(H5), C38(H38),
 C3(H3), C44(H44), C45(H45), C56(H56), C23(H23), C43(H43), C55(H55), C49(H49),
 C53(H53), C54(H54), C52(H52), C50(H50), C47(H47), C22(H22), C21(H21), C46(H46),
  C48(H48)
2.d Idealised Me refined as rotating group:
 C12(H12a,H12b,H12c), C14(H14a,H14b,H14c), C11(H11a,H11b,H11c), C18(H18a,H18b,
 H18c), C13(H13a,H13b,H13c), C27(H27a,H27b,H27c), C9(H9c,H9a,H9b), C26(H26a,
 H26b,H26c), C8(H8a,H8b,H8c), C17(H17a,H17b,H17c), C30(H30a,H30b,H30c),
 C29(H29a,H29b,H29c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.55660(2) 0.25809(4) 0.37892(2) 0.03218(12) Uani 1 1 d . . . . .
Al1 Al 0.42850(3) 0.29945(5) 0.49659(3) 0.01721(12) Uani 1 1 d . . . . .
Si1 Si 0.32935(3) 0.44886(5) 0.40956(3) 0.02488(13) Uani 1 1 d . . . . .
Si2 Si 0.29487(3) 0.18599(5) 0.47930(3) 0.02756(14) Uani 1 1 d . . . . .
O2 O 0.48107(7) 0.21613(12) 0.46662(7) 0.0216(3) Uani 1 1 d . . . . .
O1 O 0.47427(7) 0.35657(12) 0.56569(7) 0.0201(3) Uani 1 1 d . . . . .
N2 N 0.36219(8) 0.23880(14) 0.52689(8) 0.0212(4) Uani 1 1 d . . . . .
O3 O 0.58903(12) 0.11713(16) 0.30429(10) 0.0472(5) Uani 1 1 d . . . . .
N1 N 0.39622(8) 0.37397(14) 0.41969(8) 0.0193(3) Uani 1 1 d . . . . .
C40 C 0.59509(12) 0.55710(19) 0.61506(12) 0.0298(5) Uani 1 1 d . . . . .
H40 H 0.6326 0.5232 0.6304 0.036 Uiso 1 1 calc R U . . .
O4 O 0.65970(11) 0.3427(2) 0.36166(14) 0.0592(6) Uani 1 1 d . . . . .
C19 C 0.36567(10) 0.22397(18) 0.59653(10) 0.0235(4) Uani 1 1 d . . . . .
C2 C 0.41858(10) 0.30359(19) 0.31517(11) 0.0249(4) Uani 1 1 d . . . . .
C35 C 0.53996(11) 0.50199(17) 0.59290(10) 0.0222(4) Uani 1 1 d . . . . .
C6 C 0.47083(10) 0.45746(18) 0.35964(10) 0.0231(4) Uani 1 1 d . . . . .
C39 C 0.59507(14) 0.6614(2) 0.61465(13) 0.0353(6) Uani 1 1 d . . . . .
H39 H 0.6324 0.6962 0.6290 0.042 Uiso 1 1 calc R U . . .
C1 C 0.42918(10) 0.37793(17) 0.36589(10) 0.0208(4) Uani 1 1 d . . . . .
C31 C 0.53638(10) 0.38546(17) 0.59100(10) 0.0201(4) Uani 1 1 d . . . . .
C34 C 0.53347(10) 0.17226(16) 0.50155(10) 0.0209(4) Uani 1 1 d . . . . .
C37 C 0.48466(14) 0.6610(2) 0.57227(12) 0.0346(6) Uani 1 1 d . . . . .
H37 H 0.4471 0.6954 0.5583 0.042 Uiso 1 1 calc R U . . .
C36 C 0.48485(11) 0.55648(18) 0.57201(10) 0.0262(5) Uani 1 1 d . . . . .
H36 H 0.4473 0.5223 0.5575 0.031 Uiso 1 1 calc R U . . .
C12 C 0.55541(12) 0.5627(2) 0.43051(12) 0.0314(5) Uani 1 1 d . . . . .
H12A H 0.5705 0.5936 0.3951 0.047 Uiso 1 1 calc R U . . .
H12B H 0.5773 0.5006 0.4420 0.047 Uiso 1 1 calc R U . . .
H12C H 0.5627 0.6066 0.4678 0.047 Uiso 1 1 calc R U . . .
C4 C 0.48791(12) 0.3916(2) 0.25592(11) 0.0310(5) Uani 1 1 d . . . . .
H4 H 0.5068 0.3962 0.2199 0.037 Uiso 1 1 calc R U . . .
C32 C 0.57802(10) 0.33967(16) 0.54341(10) 0.0203(4) Uani 1 1 d . . . . .
H32 H 0.5568 0.3595 0.4991 0.024 Uiso 1 1 calc R U . . .
C10 C 0.48462(11) 0.54207(18) 0.40905(11) 0.0262(5) Uani 1 1 d . . . . .
H10 H 0.4684 0.5233 0.4479 0.031 Uiso 1 1 calc R U . . .
C42 C 0.51566(11) 0.28829(18) 0.68913(11) 0.0263(5) Uani 1 1 d . . . . .
H42 H 0.4751 0.2778 0.6653 0.032 Uiso 1 1 calc R U . . .
C5 C 0.49916(11) 0.46312(19) 0.30513(11) 0.0279(5) Uani 1 1 d . . . . .
H5 H 0.5261 0.5161 0.3019 0.034 Uiso 1 1 calc R U . . .
C38 C 0.53944(15) 0.71386(19) 0.59291(12) 0.0362(6) Uani 1 1 d . . . . .
H38 H 0.5393 0.7836 0.5923 0.043 Uiso 1 1 calc R U . . .
C33 C 0.57878(10) 0.22504(17) 0.54270(11) 0.0219(4) Uani 1 1 d . . . . .
C51 C 0.53942(10) 0.06432(17) 0.48452(10) 0.0227(4) Uani 1 1 d . . . . .
C24 C 0.38548(11) 0.1310(2) 0.62675(12) 0.0301(5) Uani 1 1 d . . . . .
C41 C 0.55726(10) 0.34406(17) 0.66150(10) 0.0215(4) Uani 1 1 d . . . . .
C3 C 0.44781(12) 0.3132(2) 0.26179(11) 0.0291(5) Uani 1 1 d . . . . .
H3 H 0.4400 0.2650 0.2289 0.035 Uiso 1 1 calc R U . . .
C15 C 0.25873(11) 0.3836(2) 0.42879(12) 0.0323(5) Uani 1 1 d . . . . .
H15A H 0.2595 0.3918 0.4752 0.039 Uiso 1 1 calc R U . . .
H15B H 0.2213 0.4170 0.4049 0.039 Uiso 1 1 calc R U . . .
C44 C 0.59287(12) 0.26237(19) 0.78827(11) 0.0293(5) Uani 1 1 d . . . . .
H44 H 0.6046 0.2349 0.8300 0.035 Uiso 1 1 calc R U . . .
C45 C 0.63502(12) 0.3183(2) 0.76227(12) 0.0337(6) Uani 1 1 d . . . . .
H45 H 0.6753 0.3291 0.7867 0.040 Uiso 1 1 calc R U . . .
C56 C 0.59740(11) 0.01673(18) 0.48696(11) 0.0277(5) Uani 1 1 d . . . . .
H56 H 0.6344 0.0530 0.5001 0.033 Uiso 1 1 calc R U . . .
C23 C 0.38405(13) 0.1166(2) 0.69301(13) 0.0384(6) Uani 1 1 d . . . . .
H23 H 0.3968 0.0552 0.7124 0.046 Uiso 1 1 calc R U . . .
C16 C 0.25312(12) 0.2717(2) 0.41253(12) 0.0348(6) Uani 1 1 d . . . . .
H16A H 0.2697 0.2599 0.3734 0.042 Uiso 1 1 calc R U . . .
H16B H 0.2089 0.2539 0.4024 0.042 Uiso 1 1 calc R U . . .
C14 C 0.33452(13) 0.5654(2) 0.46165(12) 0.0333(5) Uani 1 1 d . . . . .
H14A H 0.3434 0.5470 0.5072 0.050 Uiso 1 1 calc R U . . .
H14B H 0.2953 0.6008 0.4515 0.050 Uiso 1 1 calc R U . . .
H14C H 0.3675 0.6078 0.4528 0.050 Uiso 1 1 calc R U . . .
C43 C 0.53326(12) 0.24750(19) 0.75176(12) 0.0303(5) Uani 1 1 d . . . . .
H43 H 0.5045 0.2099 0.7690 0.036 Uiso 1 1 calc R U . . .
C25 C 0.32882(12) 0.4048(2) 0.61008(11) 0.0303(5) Uani 1 1 d . . . . .
H25 H 0.3358 0.4090 0.5652 0.036 Uiso 1 1 calc R U . . .
C55 C 0.60044(13) -0.0838(2) 0.47009(13) 0.0334(5) Uani 1 1 d . . . . .
H55 H 0.6393 -0.1146 0.4732 0.040 Uiso 1 1 calc R U . . .
C49 C 0.68780(12) 0.2235(2) 0.60319(14) 0.0394(6) Uani 1 1 d . . . . .
H49 H 0.7213 0.1921 0.6308 0.047 Uiso 1 1 calc R U . . .
C53 C 0.48811(13) -0.0907(2) 0.44336(14) 0.0364(6) Uani 1 1 d . . . . .
H53 H 0.4513 -0.1263 0.4279 0.044 Uiso 1 1 calc R U . . .
C7 C 0.37696(12) 0.2133(2) 0.31619(12) 0.0313(5) Uani 1 1 d . . . . .
H7 H 0.3628 0.2131 0.3579 0.038 Uiso 1 1 calc R U . . .
C20 C 0.34684(11) 0.3000(2) 0.63552(11) 0.0276(5) Uani 1 1 d . . . . .
C54 C 0.54591(13) -0.13796(18) 0.44866(14) 0.0352(5) Uani 1 1 d . . . . .
H54 H 0.5479 -0.2054 0.4379 0.042 Uiso 1 1 calc R U . . .
C52 C 0.48509(12) 0.00835(19) 0.46081(13) 0.0307(5) Uani 1 1 d . . . . .
H52 H 0.4460 0.0388 0.4567 0.037 Uiso 1 1 calc R U . . .
C50 C 0.63214(12) 0.17654(19) 0.58509(12) 0.0292(5) Uani 1 1 d . . . . .
H50 H 0.6277 0.1117 0.6000 0.035 Uiso 1 1 calc R U . . .
C47 C 0.64468(11) 0.37832(18) 0.55117(11) 0.0270(5) Uani 1 1 d . . . . .
H47 H 0.6510 0.4423 0.5360 0.032 Uiso 1 1 calc R U . . .
C22 C 0.36445(14) 0.1900(3) 0.73010(13) 0.0428(7) Uani 1 1 d . . . . .
H22 H 0.3636 0.1784 0.7739 0.051 Uiso 1 1 calc R U . . .
C21 C 0.34608(12) 0.2811(2) 0.70150(12) 0.0364(6) Uani 1 1 d . . . . .
H21 H 0.3329 0.3313 0.7265 0.044 Uiso 1 1 calc R U . . .
C11 C 0.45158(13) 0.63961(19) 0.38046(14) 0.0365(6) Uani 1 1 d . . . . .
H11A H 0.4697 0.6624 0.3447 0.055 Uiso 1 1 calc R U . . .
H11B H 0.4570 0.6901 0.4140 0.055 Uiso 1 1 calc R U . . .
H11C H 0.4076 0.6269 0.3649 0.055 Uiso 1 1 calc R U . . .
C46 C 0.61771(11) 0.3587(2) 0.69967(12) 0.0327(5) Uani 1 1 d . . . . .
H46 H 0.6467 0.3962 0.6827 0.039 Uiso 1 1 calc R U . . .
C18 C 0.30698(14) 0.0674(2) 0.43479(14) 0.0411(6) Uani 1 1 d . . . . .
H18A H 0.3388 0.0782 0.4097 0.062 Uiso 1 1 calc R U . . .
H18B H 0.2683 0.0488 0.4059 0.062 Uiso 1 1 calc R U . . .
H18C H 0.3200 0.0147 0.4660 0.062 Uiso 1 1 calc R U . . .
C48 C 0.69475(12) 0.3241(2) 0.57886(15) 0.0380(6) Uani 1 1 d . . . . .
H48 H 0.7347 0.3512 0.5826 0.046 Uiso 1 1 calc R U . . .
C13 C 0.30608(12) 0.4898(2) 0.32139(11) 0.0334(5) Uani 1 1 d . . . . .
H13A H 0.3428 0.5107 0.3061 0.050 Uiso 1 1 calc R U . . .
H13B H 0.2771 0.5448 0.3180 0.050 Uiso 1 1 calc R U . . .
H13C H 0.2865 0.4349 0.2951 0.050 Uiso 1 1 calc R U . . .
C58 C 0.62713(14) -0.0125(2) 0.24596(16) 0.0459(7) Uani 1 1 d . . . . .
H58A H 0.6021 -0.0590 0.2155 0.055 Uiso 1 1 calc R U . . .
H58B H 0.6682 -0.0419 0.2622 0.055 Uiso 1 1 calc R U . . .
C28 C 0.41118(13) 0.0465(2) 0.59145(13) 0.0355(6) Uani 1 1 d . . . . .
H28 H 0.4090 0.0674 0.5460 0.043 Uiso 1 1 calc R U . . .
C64 C 0.67171(16) 0.4130(3) 0.31528(19) 0.0530(8) Uani 1 1 d . . . . .
H64A H 0.6785 0.4791 0.3348 0.064 Uiso 1 1 calc R U . . .
H64B H 0.6366 0.4163 0.2782 0.064 Uiso 1 1 calc R U . . .
C27 C 0.36995(14) 0.4843(2) 0.65122(13) 0.0388(6) Uani 1 1 d . . . . .
H27A H 0.3602 0.4873 0.6941 0.058 Uiso 1 1 calc R U . . .
H27B H 0.3620 0.5485 0.6303 0.058 Uiso 1 1 calc R U . . .
H27C H 0.4134 0.4671 0.6551 0.058 Uiso 1 1 calc R U . . .
C59 C 0.63306(15) 0.0879(3) 0.21288(16) 0.0475(7) Uani 1 1 d . . . . .
H59A H 0.6758 0.1130 0.2242 0.057 Uiso 1 1 calc R U . . .
H59B H 0.6207 0.0822 0.1656 0.057 Uiso 1 1 calc R U . . .
C60 C 0.58847(16) 0.1551(2) 0.23993(14) 0.0411(6) Uani 1 1 d . . . . .
H60A H 0.5470 0.1356 0.2149 0.049 Uiso 1 1 calc R U . . .
C9 C 0.41267(15) 0.1152(2) 0.31133(14) 0.0398(6) Uani 1 1 d . . . . .
H9A H 0.4268 0.1138 0.2706 0.060 Uiso 1 1 calc R U . . .
H9B H 0.3853 0.0593 0.3131 0.060 Uiso 1 1 calc R U . . .
H9C H 0.4482 0.1113 0.3472 0.060 Uiso 1 1 calc R U . . .
C26 C 0.25915(14) 0.4285(3) 0.60809(16) 0.0464(7) Uani 1 1 d . . . . .
H26A H 0.2333 0.3789 0.5821 0.070 Uiso 1 1 calc R U . . .
H26B H 0.2492 0.4935 0.5891 0.070 Uiso 1 1 calc R U . . .
H26C H 0.2515 0.4277 0.6519 0.070 Uiso 1 1 calc R U . . .
C8 C 0.31853(14) 0.2161(3) 0.26002(14) 0.0453(7) Uani 1 1 d . . . . .
H8A H 0.2955 0.2768 0.2629 0.068 Uiso 1 1 calc R U . . .
H8B H 0.2923 0.1594 0.2635 0.068 Uiso 1 1 calc R U . . .
H8C H 0.3314 0.2139 0.2187 0.068 Uiso 1 1 calc R U . . .
C17 C 0.23636(13) 0.1543(3) 0.53079(14) 0.0426(7) Uani 1 1 d . . . . .
H17A H 0.2545 0.1067 0.5639 0.064 Uiso 1 1 calc R U . . .
H17B H 0.1995 0.1258 0.5035 0.064 Uiso 1 1 calc R U . . .
H17C H 0.2251 0.2140 0.5513 0.064 Uiso 1 1 calc R U . . .
C30 C 0.37268(19) -0.0506(2) 0.59043(19) 0.0577(9) Uani 1 1 d . . . . .
H30A H 0.3770 -0.0757 0.6343 0.087 Uiso 1 1 calc R U . . .
H30B H 0.3878 -0.0999 0.5639 0.087 Uiso 1 1 calc R U . . .
H30C H 0.3292 -0.0368 0.5725 0.087 Uiso 1 1 calc R U . . .
C29 C 0.48012(14) 0.0265(2) 0.62263(14) 0.0434(6) Uani 1 1 d . . . . .
H29A H 0.5041 0.0866 0.6213 0.065 Uiso 1 1 calc R U . . .
H29B H 0.4961 -0.0256 0.5988 0.065 Uiso 1 1 calc R U . . .
H29C H 0.4834 0.0060 0.6674 0.065 Uiso 1 1 calc R U . . .
C63 C 0.72925(19) 0.3774(4) 0.2940(2) 0.0694(11) Uani 1 1 d . . . . .
H63A H 0.7552 0.4336 0.2867 0.083 Uiso 1 1 calc R U . . .
H63B H 0.7182 0.3389 0.2538 0.083 Uiso 1 1 calc R U . . .
C57 C 0.5952(3) 0.0114(3) 0.30187(17) 0.0678(12) Uani 1 1 d . . . . .
H57A H 0.5541 -0.0201 0.2947 0.081 Uiso 1 1 calc R U . . .
H57B H 0.6200 -0.0133 0.3429 0.081 Uiso 1 1 calc R U . . .
C62 C 0.7631(2) 0.3132(3) 0.3487(2) 0.0681(11) Uani 1 1 d . . . . .
H62A H 0.8008 0.3463 0.3721 0.082 Uiso 1 1 calc R U . . .
H62B H 0.7747 0.2494 0.3322 0.082 Uiso 1 1 calc R U . . .
C61 C 0.71728(19) 0.2985(4) 0.3924(2) 0.0819(15) Uani 1 1 d . . . . .
H61A H 0.7114 0.2276 0.3993 0.098 Uiso 1 1 calc R U . . .
H61B H 0.7329 0.3298 0.4346 0.098 Uiso 1 1 calc R U . . .
H60B H 0.6074(18) 0.225(3) 0.2476(18) 0.049(10) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 K1 C2 70.42(6) . . ?
O2 K1 C6 80.88(5) . . ?
O2 K1 C1 61.83(5) . . ?
O2 K1 C34 27.26(5) . . ?
O2 K1 C4 113.42(6) . . ?
O2 K1 C5 105.10(5) . . ?
O2 K1 C33 44.23(5) . . ?
O2 K1 C3 96.14(6) . . ?
O2 K1 C60 137.41(7) . . ?
O3 K1 O2 121.11(6) . . ?
O3 K1 C2 104.02(7) . . ?
O3 K1 C6 137.32(6) . . ?
O3 K1 C1 130.41(7) . . ?
O3 K1 C34 110.54(7) . . ?
O3 K1 C4 93.55(7) . . ?
O3 K1 C5 116.43(6) . . ?
O3 K1 C33 120.32(6) . . ?
O3 K1 C3 87.62(7) . . ?
O3 K1 C60 23.20(7) . . ?
O4 K1 O2 145.99(7) . . ?
O4 K1 O3 83.37(8) . . ?
O4 K1 C2 130.23(7) . . ?
O4 K1 C6 96.78(7) . . ?
O4 K1 C1 122.28(7) . . ?
O4 K1 C34 126.63(8) . . ?
O4 K1 C4 85.53(7) . . ?
O4 K1 C5 80.11(7) . . ?
O4 K1 C33 104.39(7) . . ?
O4 K1 C3 109.06(8) . . ?
O4 K1 C60 74.04(9) . . ?
C2 K1 C6 45.34(6) . . ?
C2 K1 C1 26.49(6) . . ?
C2 K1 C4 45.41(6) . . ?
C2 K1 C5 52.16(6) . . ?
C2 K1 C33 112.66(6) . . ?
C2 K1 C3 26.02(6) . . ?
C2 K1 C60 93.65(7) . . ?
C6 K1 C5 24.96(6) . . ?
C6 K1 C33 101.08(5) . . ?
C6 K1 C60 116.15(7) . . ?
C1 K1 C6 25.63(6) . . ?
C1 K1 C4 52.98(6) . . ?
C1 K1 C5 44.84(6) . . ?
C1 K1 C33 95.35(5) . . ?
C1 K1 C60 117.35(7) . . ?
C34 K1 C2 97.22(6) . . ?
C34 K1 C6 103.39(6) . . ?
C34 K1 C1 88.15(6) . . ?
C34 K1 C4 140.60(6) . . ?
C34 K1 C5 128.33(6) . . ?
C34 K1 C33 23.62(6) . . ?
C34 K1 C3 122.33(7) . . ?
C34 K1 C60 133.20(7) . . ?
C4 K1 C6 44.28(6) . . ?
C4 K1 C5 24.66(6) . . ?
C4 K1 C33 145.29(6) . . ?
C4 K1 C60 71.88(7) . . ?
C5 K1 C33 123.22(6) . . ?
C5 K1 C60 93.60(7) . . ?
C33 K1 C60 142.73(7) . . ?
C3 K1 C6 51.81(6) . . ?
C3 K1 C1 45.81(6) . . ?
C3 K1 C4 25.13(7) . . ?
C3 K1 C5 43.70(7) . . ?
C3 K1 C33 138.57(6) . . ?
C3 K1 C60 71.57(7) . . ?
O2 Al1 N2 116.07(8) . . ?
O2 Al1 N1 100.51(8) . . ?
O1 Al1 O2 105.11(7) . . ?
O1 Al1 N2 104.96(8) . . ?
O1 Al1 N1 121.15(8) . . ?
N2 Al1 N1 109.56(8) . . ?
N1 Si1 C15 114.05(10) . . ?
N1 Si1 C14 116.99(10) . . ?
N1 Si1 C13 109.56(10) . . ?
C15 Si1 C14 102.34(12) . . ?
C15 Si1 C13 105.96(11) . . ?
C13 Si1 C14 107.11(12) . . ?
N2 Si2 C16 113.37(11) . . ?
N2 Si2 C18 115.79(11) . . ?
N2 Si2 C17 110.88(11) . . ?
C18 Si2 C16 103.97(13) . . ?
C17 Si2 C16 106.19(13) . . ?
C17 Si2 C18 105.85(15) . . ?
Al1 O2 K1 127.89(8) . . ?
C34 O2 K1 83.88(11) . . ?
C34 O2 Al1 127.36(13) . . ?
C31 O1 Al1 140.57(14) . . ?
Si2 N2 Al1 126.81(10) . . ?
C19 N2 Al1 120.71(13) . . ?
C19 N2 Si2 112.29(13) . . ?
C60 O3 K1 110.46(16) . . ?
C57 O3 K1 140.46(19) . . ?
C57 O3 C60 107.5(2) . . ?
Si1 N1 Al1 123.98(10) . . ?
C1 N1 Al1 121.12(14) . . ?
C1 N1 Si1 114.76(13) . . ?
C35 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C39 C40 C35 121.6(2) . . ?
C64 O4 K1 132.1(2) . . ?
C64 O4 C61 108.4(3) . . ?
C61 O4 K1 117.7(2) . . ?
C24 C19 N2 120.8(2) . . ?
C20 C19 N2 121.1(2) . . ?
C20 C19 C24 118.1(2) . . ?
C1 C2 K1 79.85(12) . . ?
C1 C2 C7 123.2(2) . . ?
C3 C2 K1 78.37(14) . . ?
C3 C2 C1 119.6(2) . . ?
C3 C2 C7 117.2(2) . . ?
C7 C2 K1 111.73(15) . . ?
C40 C35 C31 124.6(2) . . ?
C36 C35 C40 116.9(2) . . ?
C36 C35 C31 118.5(2) . . ?
C1 C6 K1 74.68(13) . . ?
C1 C6 C10 122.38(19) . . ?
C10 C6 K1 120.06(14) . . ?
C5 C6 K1 78.81(14) . . ?
C5 C6 C1 120.7(2) . . ?
C5 C6 C10 116.9(2) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 C40 120.3(2) . . ?
C38 C39 H39 119.9 . . ?
N1 C1 K1 118.63(12) . . ?
C2 C1 K1 73.66(12) . . ?
C2 C1 N1 121.0(2) . . ?
C6 C1 K1 79.69(13) . . ?
C6 C1 N1 121.7(2) . . ?
C6 C1 C2 117.32(19) . . ?
O1 C31 C35 108.90(17) . . ?
O1 C31 C32 106.73(16) . . ?
O1 C31 C41 109.34(17) . . ?
C35 C31 C32 111.49(17) . . ?
C41 C31 C35 109.20(16) . . ?
C41 C31 C32 111.10(17) . . ?
O2 C34 K1 68.86(11) . . ?
O2 C34 C33 122.39(19) . . ?
O2 C34 C51 113.17(18) . . ?
C33 C34 K1 96.59(14) . . ?
C33 C34 C51 124.1(2) . . ?
C51 C34 K1 97.49(13) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C38 C37 C36 120.7(3) . . ?
C35 C36 C37 121.6(2) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
K1 C4 H4 118.0 . . ?
C5 C4 K1 79.03(14) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 K1 73.11(14) . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.3(2) . . ?
K1 C32 H32 39.4 . . ?
C31 C32 K1 137.90(12) . . ?
C31 C32 H32 105.3 . . ?
C33 C32 K1 71.47(11) . . ?
C33 C32 C31 113.42(17) . . ?
C33 C32 H32 105.3 . . ?
C47 C32 K1 98.07(13) . . ?
C47 C32 C31 117.15(17) . . ?
C47 C32 H32 105.3 . . ?
C47 C32 C33 109.22(18) . . ?
C6 C10 C12 112.1(2) . . ?
C6 C10 H10 108.4 . . ?
C6 C10 C11 110.7(2) . . ?
C12 C10 H10 108.4 . . ?
C12 C10 C11 108.7(2) . . ?
C11 C10 H10 108.4 . . ?
C41 C42 H42 119.3 . . ?
C41 C42 C43 121.5(2) . . ?
C43 C42 H42 119.3 . . ?
K1 C5 H5 119.1 . . ?
C6 C5 K1 76.24(13) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 K1 76.31(14) . . ?
C4 C5 C6 121.5(2) . . ?
C4 C5 H5 119.2 . . ?
C39 C38 H38 120.5 . . ?
C37 C38 C39 119.0(2) . . ?
C37 C38 H38 120.5 . . ?
C34 C33 K1 59.78(12) . . ?
C34 C33 C32 121.01(19) . . ?
C34 C33 C50 122.3(2) . . ?
C32 C33 K1 83.09(11) . . ?
C50 C33 K1 126.94(15) . . ?
C50 C33 C32 116.54(19) . . ?
C34 C51 K1 57.18(11) . . ?
C56 C51 K1 98.45(14) . . ?
C56 C51 C34 123.2(2) . . ?
C52 C51 K1 111.56(15) . . ?
C52 C51 C34 119.3(2) . . ?
C52 C51 C56 117.3(2) . . ?
C19 C24 C28 123.0(2) . . ?
C23 C24 C19 119.4(3) . . ?
C23 C24 C28 117.5(2) . . ?
C42 C41 C31 119.81(19) . . ?
C42 C41 C46 117.1(2) . . ?
C46 C41 C31 123.1(2) . . ?
K1 C3 H3 114.1 . . ?
C2 C3 K1 75.61(13) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 K1 81.76(14) . . ?
C4 C3 C2 122.6(2) . . ?
C4 C3 H3 118.7 . . ?
Si1 C15 H15A 108.3 . . ?
Si1 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C16 C15 Si1 115.86(17) . . ?
C16 C15 H15A 108.3 . . ?
C16 C15 H15B 108.3 . . ?
C45 C44 H44 120.4 . . ?
C43 C44 H44 120.4 . . ?
C43 C44 C45 119.2(2) . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.4(2) . . ?
C46 C45 H45 119.8 . . ?
C51 C56 H56 119.5 . . ?
C55 C56 C51 121.1(2) . . ?
C55 C56 H56 119.5 . . ?
C24 C23 H23 119.0 . . ?
C22 C23 C24 122.1(3) . . ?
C22 C23 H23 119.0 . . ?
Si2 C16 H16A 108.5 . . ?
Si2 C16 H16B 108.5 . . ?
C15 C16 Si2 115.11(16) . . ?
C15 C16 H16A 108.5 . . ?
C15 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.5(2) . . ?
C44 C43 H43 119.7 . . ?
C20 C25 H25 107.9 . . ?
C20 C25 C27 111.3(2) . . ?
C20 C25 C26 112.4(2) . . ?
C27 C25 H25 107.9 . . ?
C27 C25 C26 109.3(2) . . ?
C26 C25 H25 107.9 . . ?
C56 C55 H55 119.9 . . ?
C54 C55 C56 120.2(2) . . ?
C54 C55 H55 119.9 . . ?
C50 C49 H49 120.5 . . ?
C50 C49 C48 119.0(2) . . ?
C48 C49 H49 120.5 . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C52 C53 C54 120.4(2) . . ?
C2 C7 H7 108.2 . . ?
C2 C7 C9 111.5(2) . . ?
C2 C7 C8 111.9(2) . . ?
C9 C7 H7 108.2 . . ?
C9 C7 C8 108.7(2) . . ?
C8 C7 H7 108.2 . . ?
C19 C20 C25 123.0(2) . . ?
C21 C20 C19 119.9(2) . . ?
C21 C20 C25 117.0(2) . . ?
C55 C54 C53 119.4(2) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C51 C52 H52 119.2 . . ?
C53 C52 C51 121.5(2) . . ?
C53 C52 H52 119.2 . . ?
C33 C50 H50 119.3 . . ?
C49 C50 C33 121.4(2) . . ?
C49 C50 H50 119.3 . . ?
C32 C47 H47 118.7 . . ?
C48 C47 C32 122.6(2) . . ?
C48 C47 H47 118.7 . . ?
C23 C22 H22 120.5 . . ?
C23 C22 C21 118.9(2) . . ?
C21 C22 H22 120.5 . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.5(3) . . ?
C22 C21 H21 119.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C41 C46 H46 119.4 . . ?
C45 C46 C41 121.3(2) . . ?
C45 C46 H46 119.4 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C49 C48 H48 119.5 . . ?
C47 C48 C49 121.1(2) . . ?
C47 C48 H48 119.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H58A C58 H58B 108.8 . . ?
C59 C58 H58A 110.7 . . ?
C59 C58 H58B 110.7 . . ?
C57 C58 H58A 110.7 . . ?
C57 C58 H58B 110.7 . . ?
C57 C58 C59 105.0(3) . . ?
C24 C28 H28 108.0 . . ?
C24 C28 C30 112.3(3) . . ?
C24 C28 C29 110.5(2) . . ?
C30 C28 H28 108.0 . . ?
C29 C28 H28 108.0 . . ?
C29 C28 C30 110.0(3) . . ?
O4 C64 H64A 110.5 . . ?
O4 C64 H64B 110.5 . . ?
O4 C64 C63 106.1(3) . . ?
H64A C64 H64B 108.7 . . ?
C63 C64 H64A 110.5 . . ?
C63 C64 H64B 110.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C58 C59 H59A 111.1 . . ?
C58 C59 H59B 111.1 . . ?
H59A C59 H59B 109.0 . . ?
C60 C59 C58 103.4(2) . . ?
C60 C59 H59A 111.1 . . ?
C60 C59 H59B 111.1 . . ?
K1 C60 H60A 103.5 . . ?
K1 C60 H60B 69(2) . . ?
O3 C60 K1 46.33(13) . . ?
O3 C60 C59 104.9(2) . . ?
O3 C60 H60A 103.5 . . ?
O3 C60 H60B 105(2) . . ?
C59 C60 K1 144.6(2) . . ?
C59 C60 H60A 103.5 . . ?
C59 C60 H60B 109(2) . . ?
H60A C60 H60B 128.8 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C64 C63 H63A 110.6 . . ?
C64 C63 H63B 110.6 . . ?
C64 C63 C62 105.6(3) . . ?
H63A C63 H63B 108.8 . . ?
C62 C63 H63A 110.6 . . ?
C62 C63 H63B 110.6 . . ?
O3 C57 C58 107.4(3) . . ?
O3 C57 H57A 110.2 . . ?
O3 C57 H57B 110.2 . . ?
C58 C57 H57A 110.2 . . ?
C58 C57 H57B 110.2 . . ?
H57A C57 H57B 108.5 . . ?
C63 C62 H62A 110.8 . . ?
C63 C62 H62B 110.8 . . ?
C63 C62 C61 104.7(3) . . ?
H62A C62 H62B 108.9 . . ?
C61 C62 H62A 110.8 . . ?
C61 C62 H62B 110.8 . . ?
K1 C61 H61A 72.6 . . ?
K1 C61 H61B 107.3 . . ?
O4 C61 K1 41.27(17) . . ?
O4 C61 C62 108.0(3) . . ?
O4 C61 H61A 110.1 . . ?
O4 C61 H61B 110.1 . . ?
C62 C61 K1 138.9(3) . . ?
C62 C61 H61A 110.1 . . ?
C62 C61 H61B 110.1 . . ?
H61A C61 H61B 108.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O2 2.7544(16) . ?
K1 O3 2.627(2) . ?
K1 O4 2.601(2) . ?
K1 C2 3.083(2) . ?
K1 C6 3.226(2) . ?
K1 C1 3.162(2) . ?
K1 C34 2.936(2) . ?
K1 C4 3.224(2) . ?
K1 C5 3.258(2) . ?
K1 C33 3.375(2) . ?
K1 C3 3.117(2) . ?
K1 C60 3.403(3) . ?
Al1 O2 1.7962(16) . ?
Al1 O1 1.7477(15) . ?
Al1 N2 1.8729(19) . ?
Al1 N1 1.8934(18) . ?
Si1 N1 1.7412(18) . ?
Si1 C15 1.879(3) . ?
Si1 C14 1.886(3) . ?
Si1 C13 1.883(2) . ?
Si2 N2 1.7395(18) . ?
Si2 C16 1.883(3) . ?
Si2 C18 1.879(3) . ?
Si2 C17 1.874(3) . ?
O2 C34 1.353(3) . ?
O1 C31 1.400(2) . ?
N2 C19 1.451(3) . ?
O3 C60 1.431(3) . ?
O3 C57 1.419(4) . ?
N1 C1 1.451(3) . ?
C40 H40 0.9300 . ?
C40 C35 1.401(3) . ?
C40 C39 1.392(4) . ?
O4 C64 1.409(4) . ?
O4 C61 1.413(4) . ?
C19 C24 1.417(3) . ?
C19 C20 1.412(3) . ?
C2 C1 1.433(3) . ?
C2 C3 1.396(3) . ?
C2 C7 1.510(3) . ?
C35 C31 1.557(3) . ?
C35 C36 1.393(3) . ?
C6 C1 1.418(3) . ?
C6 C10 1.515(3) . ?
C6 C5 1.401(3) . ?
C39 H39 0.9300 . ?
C39 C38 1.390(4) . ?
C31 C32 1.596(3) . ?
C31 C41 1.547(3) . ?
C34 C33 1.362(3) . ?
C34 C51 1.495(3) . ?
C37 H37 0.9300 . ?
C37 C36 1.395(3) . ?
C37 C38 1.375(4) . ?
C36 H36 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C10 1.537(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(4) . ?
C4 C3 1.384(4) . ?
C32 H32 0.9800 . ?
C32 C33 1.529(3) . ?
C32 C47 1.516(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.545(3) . ?
C42 H42 0.9300 . ?
C42 C41 1.385(3) . ?
C42 C43 1.393(3) . ?
C5 H5 0.9300 . ?
C38 H38 0.9300 . ?
C33 C50 1.457(3) . ?
C51 C56 1.403(3) . ?
C51 C52 1.399(3) . ?
C24 C23 1.400(3) . ?
C24 C28 1.515(4) . ?
C41 C46 1.403(3) . ?
C3 H3 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.531(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.377(4) . ?
C44 C43 1.376(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.389(3) . ?
C56 H56 0.9300 . ?
C56 C55 1.391(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.369(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C43 H43 0.9300 . ?
C25 H25 0.9800 . ?
C25 C20 1.518(4) . ?
C25 C27 1.531(4) . ?
C25 C26 1.540(4) . ?
C55 H55 0.9300 . ?
C55 C54 1.382(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.346(4) . ?
C49 C48 1.453(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.390(4) . ?
C53 C52 1.376(4) . ?
C7 H7 0.9800 . ?
C7 C9 1.535(4) . ?
C7 C8 1.541(3) . ?
C20 C21 1.401(3) . ?
C54 H54 0.9300 . ?
C52 H52 0.9300 . ?
C50 H50 0.9300 . ?
C47 H47 0.9300 . ?
C47 C48 1.335(4) . ?
C22 H22 0.9300 . ?
C22 C21 1.377(4) . ?
C21 H21 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C46 H46 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C48 H48 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.524(5) . ?
C58 C57 1.509(5) . ?
C28 H28 0.9800 . ?
C28 C30 1.540(4) . ?
C28 C29 1.530(4) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 C63 1.489(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C60 1.513(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 1.02(4) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C62 1.493(6) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C61 1.494(6) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 O2 C34 C33 84.3(2) . . . . ?
K1 O2 C34 C51 -89.22(17) . . . . ?
K1 O3 C60 C59 155.82(19) . . . . ?
K1 O3 C57 C58 -171.1(2) . . . . ?
K1 O4 C64 C63 -136.6(3) . . . . ?
K1 O4 C61 C62 146.2(3) . . . . ?
K1 C2 C1 N1 -113.98(18) . . . . ?
K1 C2 C1 C6 68.82(18) . . . . ?
K1 C2 C3 C4 -70.1(2) . . . . ?
K1 C2 C7 C9 -31.6(2) . . . . ?
K1 C2 C7 C8 -153.59(17) . . . . ?
K1 C6 C1 N1 117.38(18) . . . . ?
K1 C6 C1 C2 -65.43(17) . . . . ?
K1 C6 C10 C12 41.9(2) . . . . ?
K1 C6 C10 C11 163.47(15) . . . . ?
K1 C6 C5 C4 64.1(2) . . . . ?
K1 C34 C33 C32 59.2(2) . . . . ?
K1 C34 C33 C50 -117.0(2) . . . . ?
K1 C34 C51 C56 77.7(2) . . . . ?
K1 C34 C51 C52 -98.0(2) . . . . ?
K1 C4 C5 C6 -64.1(2) . . . . ?
K1 C4 C3 C2 67.0(2) . . . . ?
K1 C32 C33 C34 -48.37(18) . . . . ?
K1 C32 C33 C50 128.0(2) . . . . ?
K1 C32 C47 C48 -97.6(2) . . . . ?
K1 C33 C50 C49 76.6(3) . . . . ?
K1 C51 C56 C55 -123.4(2) . . . . ?
K1 C51 C52 C53 115.4(2) . . . . ?
Al1 O2 C34 K1 -134.04(15) . . . . ?
Al1 O2 C34 C33 -49.7(3) . . . . ?
Al1 O2 C34 C51 136.74(16) . . . . ?
Al1 O1 C31 C35 111.8(2) . . . . ?
Al1 O1 C31 C32 -8.7(3) . . . . ?
Al1 O1 C31 C41 -128.95(19) . . . . ?
Al1 N2 C19 C24 -96.3(2) . . . . ?
Al1 N2 C19 C20 86.5(2) . . . . ?
Al1 N1 C1 K1 0.3(2) . . . . ?
Al1 N1 C1 C2 87.7(2) . . . . ?
Al1 N1 C1 C6 -95.2(2) . . . . ?
Si1 N1 C1 K1 176.12(8) . . . . ?
Si1 N1 C1 C2 -96.5(2) . . . . ?
Si1 N1 C1 C6 80.6(2) . . . . ?
Si1 C15 C16 Si2 87.4(2) . . . . ?
Si2 N2 C19 C24 79.0(2) . . . . ?
Si2 N2 C19 C20 -98.2(2) . . . . ?
O2 Al1 O1 C31 29.4(2) . . . . ?
O2 Al1 N2 Si2 -74.64(15) . . . . ?
O2 Al1 N2 C19 99.91(18) . . . . ?
O2 Al1 N1 Si1 164.72(11) . . . . ?
O2 Al1 N1 C1 -19.86(18) . . . . ?
O2 C34 C33 K1 -69.11(18) . . . . ?
O2 C34 C33 C32 -9.9(3) . . . . ?
O2 C34 C33 C50 173.9(2) . . . . ?
O2 C34 C51 K1 70.16(15) . . . . ?
O2 C34 C51 C56 147.8(2) . . . . ?
O2 C34 C51 C52 -27.9(3) . . . . ?
O1 Al1 O2 K1 -88.60(10) . . . . ?
O1 Al1 O2 C34 26.48(19) . . . . ?
O1 Al1 N2 Si2 169.82(13) . . . . ?
O1 Al1 N2 C19 -15.63(19) . . . . ?
O1 Al1 N1 Si1 -80.31(14) . . . . ?
O1 Al1 N1 C1 95.10(17) . . . . ?
O1 C31 C32 K1 23.6(3) . . . . ?
O1 C31 C32 C33 -64.2(2) . . . . ?
O1 C31 C32 C47 167.06(18) . . . . ?
O1 C31 C41 C42 -0.2(3) . . . . ?
O1 C31 C41 C46 178.7(2) . . . . ?
N2 Al1 O2 K1 155.94(8) . . . . ?
N2 Al1 O2 C34 -88.98(18) . . . . ?
N2 Al1 O1 C31 152.3(2) . . . . ?
N2 Al1 N1 Si1 42.03(14) . . . . ?
N2 Al1 N1 C1 -142.56(17) . . . . ?
N2 Si2 C16 C15 -31.5(2) . . . . ?
N2 C19 C24 C23 -175.4(2) . . . . ?
N2 C19 C24 C28 7.3(3) . . . . ?
N2 C19 C20 C25 -6.9(3) . . . . ?
N2 C19 C20 C21 175.1(2) . . . . ?
N1 Al1 O2 K1 37.92(10) . . . . ?
N1 Al1 O2 C34 153.00(17) . . . . ?
N1 Al1 O1 C31 -83.2(2) . . . . ?
N1 Al1 N2 Si2 38.28(16) . . . . ?
N1 Al1 N2 C19 -147.17(17) . . . . ?
N1 Si1 C15 C16 -33.6(2) . . . . ?
C40 C35 C31 O1 -179.6(2) . . . . ?
C40 C35 C31 C32 -62.1(3) . . . . ?
C40 C35 C31 C41 61.1(3) . . . . ?
C40 C35 C36 C37 0.8(3) . . . . ?
C40 C39 C38 C37 0.4(4) . . . . ?
O4 C64 C63 C62 -23.6(4) . . . . ?
C19 C24 C23 C22 -0.5(4) . . . . ?
C19 C24 C28 C30 -121.8(3) . . . . ?
C19 C24 C28 C29 115.0(3) . . . . ?
C19 C20 C21 C22 1.1(4) . . . . ?
C35 C40 C39 C38 1.0(4) . . . . ?
C35 C31 C32 K1 -95.2(2) . . . . ?
C35 C31 C32 C33 176.95(17) . . . . ?
C35 C31 C32 C47 48.2(2) . . . . ?
C35 C31 C41 C42 118.9(2) . . . . ?
C35 C31 C41 C46 -62.2(3) . . . . ?
C39 C40 C35 C31 179.2(2) . . . . ?
C39 C40 C35 C36 -1.6(3) . . . . ?
C1 C2 C3 K1 71.12(19) . . . . ?
C1 C2 C3 C4 1.0(4) . . . . ?
C1 C2 C7 C9 -123.6(2) . . . . ?
C1 C2 C7 C8 114.4(3) . . . . ?
C1 C6 C10 C12 132.2(2) . . . . ?
C1 C6 C10 C11 -106.2(2) . . . . ?
C1 C6 C5 K1 -64.49(19) . . . . ?
C1 C6 C5 C4 -0.3(4) . . . . ?
C31 C35 C36 C37 -179.9(2) . . . . ?
C31 C32 C33 K1 135.05(14) . . . . ?
C31 C32 C33 C34 86.7(2) . . . . ?
C31 C32 C33 C50 -96.9(2) . . . . ?
C31 C32 C47 C48 106.2(3) . . . . ?
C31 C41 C46 C45 -178.5(2) . . . . ?
C34 C33 C50 C49 151.0(3) . . . . ?
C34 C51 C56 C55 -179.5(2) . . . . ?
C34 C51 C52 C53 178.8(2) . . . . ?
C36 C35 C31 O1 1.2(3) . . . . ?
C36 C35 C31 C32 118.7(2) . . . . ?
C36 C35 C31 C41 -118.1(2) . . . . ?
C36 C37 C38 C39 -1.1(4) . . . . ?
C32 C31 C41 C42 -117.7(2) . . . . ?
C32 C31 C41 C46 61.2(3) . . . . ?
C32 C33 C50 C49 -25.3(3) . . . . ?
C32 C47 C48 C49 0.2(4) . . . . ?
C10 C6 C1 K1 -116.2(2) . . . . ?
C10 C6 C1 N1 1.2(3) . . . . ?
C10 C6 C1 C2 178.4(2) . . . . ?
C10 C6 C5 K1 118.17(18) . . . . ?
C10 C6 C5 C4 -177.7(2) . . . . ?
C42 C41 C46 C45 0.4(4) . . . . ?
C5 C6 C1 K1 66.6(2) . . . . ?
C5 C6 C1 N1 -175.99(19) . . . . ?
C5 C6 C1 C2 1.2(3) . . . . ?
C5 C6 C10 C12 -50.5(3) . . . . ?
C5 C6 C10 C11 71.1(3) . . . . ?
C5 C4 C3 K1 -67.1(2) . . . . ?
C5 C4 C3 C2 -0.1(4) . . . . ?
C38 C37 C36 C35 0.5(4) . . . . ?
C33 C34 C51 K1 -103.2(2) . . . . ?
C33 C34 C51 C56 -25.6(3) . . . . ?
C33 C34 C51 C52 158.8(2) . . . . ?
C33 C32 C47 C48 -24.4(3) . . . . ?
C51 C34 C33 K1 103.7(2) . . . . ?
C51 C34 C33 C32 162.8(2) . . . . ?
C51 C34 C33 C50 -13.3(3) . . . . ?
C51 C56 C55 C54 1.9(4) . . . . ?
C24 C19 C20 C25 175.8(2) . . . . ?
C24 C19 C20 C21 -2.2(3) . . . . ?
C24 C23 C22 C21 -0.6(4) . . . . ?
C41 C31 C32 K1 142.77(16) . . . . ?
C41 C31 C32 C33 54.9(2) . . . . ?
C41 C31 C32 C47 -73.8(2) . . . . ?
C41 C42 C43 C44 0.5(4) . . . . ?
C3 C2 C1 K1 -70.3(2) . . . . ?
C3 C2 C1 N1 175.7(2) . . . . ?
C3 C2 C1 C6 -1.5(3) . . . . ?
C3 C2 C7 C9 56.1(3) . . . . ?
C3 C2 C7 C8 -65.8(3) . . . . ?
C3 C4 C5 K1 63.9(2) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C15 Si1 N1 Al1 -51.22(15) . . . . ?
C15 Si1 N1 C1 133.11(16) . . . . ?
C44 C45 C46 C41 0.2(4) . . . . ?
C45 C44 C43 C42 0.1(4) . . . . ?
C56 C51 C52 C53 2.9(4) . . . . ?
C56 C55 C54 C53 0.8(4) . . . . ?
C23 C24 C28 C30 60.9(3) . . . . ?
C23 C24 C28 C29 -62.3(3) . . . . ?
C23 C22 C21 C20 0.2(4) . . . . ?
C16 Si2 N2 Al1 -51.16(18) . . . . ?
C16 Si2 N2 C19 133.91(17) . . . . ?
C14 Si1 N1 Al1 68.12(16) . . . . ?
C14 Si1 N1 C1 -107.56(17) . . . . ?
C14 Si1 C15 C16 -160.96(17) . . . . ?
C43 C42 C41 C31 178.2(2) . . . . ?
C43 C42 C41 C46 -0.7(4) . . . . ?
C43 C44 C45 C46 -0.5(4) . . . . ?
C25 C20 C21 C22 -177.0(2) . . . . ?
C7 C2 C1 K1 109.4(2) . . . . ?
C7 C2 C1 N1 -4.6(3) . . . . ?
C7 C2 C1 C6 178.2(2) . . . . ?
C7 C2 C3 K1 -108.6(2) . . . . ?
C7 C2 C3 C4 -178.8(2) . . . . ?
C20 C19 C24 C23 1.8(3) . . . . ?
C20 C19 C24 C28 -175.4(2) . . . . ?
C54 C53 C52 C51 -0.3(4) . . . . ?
C52 C51 C56 C55 -3.7(3) . . . . ?
C52 C53 C54 C55 -1.6(4) . . . . ?
C50 C49 C48 C47 14.5(4) . . . . ?
C47 C32 C33 K1 -92.29(15) . . . . ?
C47 C32 C33 C34 -140.7(2) . . . . ?
C47 C32 C33 C50 35.7(3) . . . . ?
C18 Si2 N2 Al1 68.90(18) . . . . ?
C18 Si2 N2 C19 -106.03(18) . . . . ?
C18 Si2 C16 C15 -158.04(19) . . . . ?
C48 C49 C50 C33 -1.0(4) . . . . ?
C13 Si1 N1 Al1 -169.78(13) . . . . ?
C13 Si1 N1 C1 14.54(19) . . . . ?
C13 Si1 C15 C16 86.96(19) . . . . ?
C58 C59 C60 K1 61.3(4) . . . . ?
C58 C59 C60 O3 30.6(3) . . . . ?
C28 C24 C23 C22 176.9(3) . . . . ?
C64 O4 C61 K1 -166.9(4) . . . . ?
C64 O4 C61 C62 -20.7(5) . . . . ?
C64 C63 C62 C61 11.0(5) . . . . ?
C27 C25 C20 C19 -122.2(2) . . . . ?
C27 C25 C20 C21 55.8(3) . . . . ?
C59 C58 C57 O3 -5.2(4) . . . . ?
C60 O3 C57 C58 25.3(4) . . . . ?
C26 C25 C20 C19 114.8(3) . . . . ?
C26 C25 C20 C21 -67.2(3) . . . . ?
C17 Si2 N2 Al1 -170.49(15) . . . . ?
C17 Si2 N2 C19 14.6(2) . . . . ?
C17 Si2 C16 C15 90.5(2) . . . . ?
C63 C62 C61 K1 39.2(7) . . . . ?
C63 C62 C61 O4 5.2(6) . . . . ?
C57 O3 C60 K1 168.9(3) . . . . ?
C57 O3 C60 C59 -35.3(4) . . . . ?
C57 C58 C59 C60 -15.3(4) . . . . ?
C61 O4 C64 C63 27.6(5) . . . . ?
