#------------------------------------------------------------------------------
#$Date: 2025-07-06 16:46:13 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300543 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/46/1574617.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_1574617
loop_
_publ_author_name
'Kallmeier, Fabian'
'Nelmes, Gareth R.'
'McMullin, Claire L.'
'Edwards, Alison J.'
'Hicks, Jamie'
_publ_section_title
;
 Enhancing the nucleophilicity of aluminyl anions: targeting selective
 C--H activation
;
_journal_issue                   24
_journal_name_full               'Chemical Science'
_journal_page_first              10750
_journal_page_last               10758
_journal_paper_doi               10.1039/D5SC02682B
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         '0.25(C188 H304 Al4 K3 N8 O4 Si8), 0.25(K)'
_chemical_formula_sum            'C47 H76 Al K N2 O Si2'
_chemical_formula_weight         807.35
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-03-08
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.06 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-03-20 deposited with the CCDC.	2025-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                101.4380(10)
_cell_angle_beta                 105.3220(10)
_cell_angle_gamma                103.9550(10)
_cell_formula_units_Z            4
_cell_length_a                   14.41060(10)
_cell_length_b                   15.42140(10)
_cell_length_c                   24.1204(2)
_cell_measurement_reflns_used    74826
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      77.9290
_cell_measurement_theta_min      3.0630
_cell_volume                     4816.59(8)
_computing_cell_refinement       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -40.00   0.50    0.50    --  -46.45 -50.00 -86.00  150
  2  ω    -14.00  46.00   0.50    0.50    --   46.45 -50.00 -86.00  120
  3  ω     47.00 119.00   0.50    0.50    --   46.45  50.00  59.00  144
  4  ω     48.00  74.00   0.50    0.75    --  107.75 -50.00 -86.00   52
  5  ω    153.00 178.00   0.50    0.75    --  107.75  50.00  59.00   50
  6  ω    123.00 149.00   0.50    0.75    --  107.75  50.00  59.00   52
  7  ω     -8.00  17.00   0.50    0.50    --  -46.45  19.00-180.00   50
  8  ω     -7.00  22.00   0.50    0.50    --  -46.45  19.00  90.00   58
  9  ω     -5.00  21.00   0.50    0.50    --  -46.45  19.00   0.00   52
 10  ω    -27.00  25.00   0.50    0.50    --  -46.45  50.00  59.00  104
 11  ω     -7.00  22.00   0.50    0.50    --  -46.45  19.00 -30.00   58
 12  ω     -8.00  30.00   0.50    0.50    --  -46.45  19.00-150.00   76
 13  ω     36.00  90.00   0.50    0.50    --   46.45-125.00 150.00  108
 14  ω     35.00  77.00   0.50    0.50    --   46.45-125.00  90.00   84
 15  ω     40.00  80.00   0.50    0.50    --   46.45 -99.00-180.00   80
 16  ω     -1.00  25.00   0.50    0.50    --   46.45 -99.00-180.00   52
 17  ω     32.00  57.00   0.50    0.75    --  107.75 -30.00 -60.00   50
 18  ω     86.00 120.00   0.50    0.75    --  107.75 -77.00  90.00   68
 19  ω     95.00 168.00   0.50    0.75    --  107.75  45.00 -90.00  146
 20  ω     70.00 119.00   0.50    0.75    --  107.75-133.00  55.19   98
 21  ω     40.00  77.00   0.50    0.75    --  107.75 -77.00  90.00   74
 22  ω     32.00  57.00   0.50    0.75    --  107.75 -30.00  90.00   50
 23  ω     54.00  99.00   0.50    0.75    --  107.75 -95.00  30.00   90
 24  ω     55.00 106.00   0.50    0.75    --  107.75 -95.00 -60.00  102
 25  ω     42.00  80.00   0.50    0.75    --  107.75-141.00-112.46   76
 26  ω     34.00  92.00   0.50    0.75    --  107.75 -61.00-150.00  116
 27  ω     86.00 125.00   0.50    0.75    --  107.75-141.00-112.46   78
 28  ω    113.00 140.00   0.50    0.75    --  107.75  30.00-150.00   54
 29  ω    149.00 178.00   0.50    0.75    --  107.75  30.00-150.00   58
 30  ω     78.00 104.00   0.50    0.75    --  107.75 -95.00 -90.00   52
 31  ω     34.00  73.00   0.50    0.75    --  107.75 -77.00  30.00   78
 32  ω    114.00 165.00   0.50    0.75    --  107.75 125.00 -30.00  102
 33  ω     33.00  58.00   0.50    0.75    --  107.75 -30.00   0.00   50
 34  ω     61.00 116.00   0.50    0.75    --  107.75   0.00-180.00  110
 35  ω    137.00 168.00   0.50    0.75    --  107.75   0.00-180.00   62
 36  ω     44.00  73.00   0.50    0.75    --  107.75-100.00 148.39   58
 37  ω     96.00 140.00   0.50    0.75    --  107.75 125.00 -90.00   88
 38  ω     52.00 109.00   0.50    0.75    --  107.75-109.00 -96.94  114
 39  ω     50.00  80.00   0.50    0.75    --  107.75 -77.00 150.00   60
 40  ω     80.00 112.00   0.50    0.75    --  107.75-125.00 150.00   64
 41  ω     34.00  68.00   0.50    0.75    --  107.75 -61.00  60.00   68
 42  ω     67.00 124.00   0.50    0.75    --  107.75-140.00 125.27  114
 43  ω     56.00  82.00   0.50    0.75    --  107.75 -77.00-150.00   52
 44  ω     85.00 111.00   0.50    0.75    --  107.75 -77.00 150.00   52
 45  ω     32.00  57.00   0.50    0.75    --  107.75 -30.00 -30.00   50
 46  ω     36.00  92.00   0.50    0.75    --  107.75 -61.00 150.00  112
 47  ω     69.00  94.00   0.50    0.75    --  107.75 -77.00 -90.00   50
 48  ω     95.00 120.00   0.50    0.75    --  107.75  30.00-120.00   50
 49  ω    130.00 176.00   0.50    0.75    --  107.75  30.00-120.00   92
 50  ω     99.00 160.00   0.50    0.75    --  107.75  15.00 -30.00  122
 51  ω    106.00 170.00   0.50    0.75    --  107.75  15.00  30.00  128
 52  ω     48.00  74.00   0.50    0.75    --  107.75-115.00 -37.62   52
 53  ω     84.00 109.00   0.50    0.75    --  107.75-115.00 -37.62   50
 54  ω     40.00  66.00   0.50    0.75    --  107.75-103.00 143.02   52
 55  ω     82.00 107.00   0.50    0.75    --  107.75-103.00 143.02   50
 56  ω     95.00 120.00   0.50    0.75    --  107.75 -76.00 -42.02   50
 57  ω     35.00  81.00   0.50    0.75    --  107.75 -77.00  60.00   92
 58  ω     36.00  61.00   0.50    0.75    --  107.75 -45.00-120.00   50
 59  ω     66.00 109.00   0.50    0.75    --  107.75-125.00 -90.00   86
 60  ω     87.00 112.00   0.50    0.75    --  107.75-125.00 -60.00   50
 61  ω     85.00 110.00   0.50    0.75    --  107.75-125.00-120.00   50
 62  ω     94.00 127.00   0.50    0.75    --  107.75 125.00 120.00   66
 63  ω    137.00 175.00   0.50    0.75    --  107.75 125.00 120.00   76
 64  ω    101.00 152.00   0.50    0.75    --  107.75  45.00-120.00  102
 65  ω     35.00 104.00   0.50    0.75    --  107.75 -95.00 -30.00  138
 66  ω     34.00  80.00   0.50    0.75    --  107.75 -95.00   0.00   92
 67  ω     34.00  59.00   0.50    0.75    --  107.75 -95.00 120.00   50
 68  ω     66.00  92.00   0.50    0.75    --  107.75 -95.00 120.00   52
 69  ω     58.00  83.00   0.50    0.75    --  107.75 -76.00 -42.02   50
 70  ω     81.00 112.00   0.50    0.75    --  107.75-125.00-180.00   62
 71  ω     46.00  72.00   0.50    0.75    --  107.75-125.00-180.00   52
 72  ω     82.00 107.00   0.50    0.75    --  107.75-100.00 148.39   50
 73  ω     39.00  72.00   0.50    0.75    --  107.75 -45.00 -30.00   66
 74  ω     51.00  93.00   0.50    0.75    --  107.75 -61.00-120.00   84
 75  ω     78.00 104.00   0.50    0.75    --  107.75 -95.00-150.00   52
 76  ω     71.00 105.00   0.50    0.75    --  107.75 -95.00  60.00   68
 77  ω     38.00  64.00   0.50    0.75    --  107.75-125.00   0.00   52
 78  ω     45.00  70.00   0.50    0.75    --  107.75-125.00 150.00   50
 79  ω     34.00  59.00   0.50    0.75    --  107.75 -30.00  30.00   50
 80  ω    124.00 150.00   0.50    0.75    --  107.75 125.00 150.00   52
 81  ω     32.00  58.00   0.50    0.75    --  107.75 -30.00 120.00   52
 82  ω     42.00  67.00   0.50    0.75    --  107.75 -77.00-120.00   50
 83  ω     34.00  60.00   0.50    0.75    --  107.75 -77.00 -60.00   52
 84  ω     60.00  92.00   0.50    0.75    --  107.75 -61.00  90.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            108037
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.151
_diffrn_reflns_theta_min         3.076
_exptl_absorpt_coefficient_mu    1.867
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1071
_refine_ls_number_reflns         20375
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0356
_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)+(0.0481P)²+1.2843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0965
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18603
_reflns_number_total             20375
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc02682b2.cif
_cod_data_source_block           compound-2
_cod_depositor_comments
'Adding full bibliography for 1574617--1574626.cif.'
_cod_original_cell_volume        4816.58(7)
_cod_database_code               1574617
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_max   0.912
_shelx_estimated_absorpt_t_min   0.835
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C17A-C14 = C15A-C14 = C16A-C14
 1.53 with sigma of 0.008
3. Others
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=1-FVAR(1)
 Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22A)=Sof(H22D)=Sof(H22E)=
 Sof(H22F)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=FVAR(1)
 Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16A)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(2)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C24(H24), C27(H27), C30(H30), C33(H33), C36(H36), C39(H39), C71(H71),
 C74(H74), C77(H77), C80(H80), C83(H83), C86(H86)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C11(H11), C43(H43), C44(H44), C45(H45), C46(H46),
 C47(H47), C50(H50), C52(H52), C56(H56), C58(H58), C90(H90), C91(H91), C92(H92),
  C93(H93), C94(H94)
4.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C15A(H15D,H15E,H15F), C16(H16A,H16B,H16C), C16A(H16D,
 H16E,H16F), C17(H17A,H17B,H17C), C17A(H17D,H17E,H17F), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C21A(H21D,H21E,H21F), C22(H22A,H22B,
 H22C), C22A(H22D,H22E,H22F), C23(H23A,H23B,H23C), C23A(H23D,H23E,H23F),
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C),
 C41(H41A,H41B,H41C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,
 H64C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C69(H69A,
 H69B,H69C), C70(H70A,H70B,H70C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C),
 C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C78(H78A,H78B,H78C), C79(H79A,H79B,
 H79C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C84(H84A,H84B,H84C), C85(H85A,
 H85B,H85C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_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_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 0.500000 0.500000 0.500000 0.02982(9) Uani 1 2 d S . P . .
K2 K 0.48775(4) 0.63351(3) 0.26595(2) 0.05915(13) Uani 1 1 d . . . . .
K3 K 0.500000 0.500000 0.000000 0.05712(16) Uani 1 2 d S . P . .
Si1 Si 0.27411(2) 0.14656(2) 0.37115(2) 0.01749(7) Uani 1 1 d . . . . .
Si2 Si 0.74750(2) 0.30736(2) 0.45699(2) 0.01977(7) Uani 1 1 d . . . . .
Si3 Si 0.29911(2) 0.73190(2) 0.03194(2) 0.02040(7) Uani 1 1 d . . . . .
Si4 Si 0.75696(2) 0.84069(2) 0.13078(2) 0.01840(7) Uani 1 1 d . . . . .
Al1 Al 0.50452(2) 0.29121(2) 0.38561(2) 0.01688(7) Uani 1 1 d . . . . .
H H 0.5099(13) 0.3117(12) 0.4522(7) 0.032(4) Uiso 1 1 d . . . . .
Al2 Al 0.51854(2) 0.70912(2) 0.10722(2) 0.01762(7) Uani 1 1 d . . . . .
HA H 0.5169(13) 0.6763(12) 0.0433(7) 0.033(4) Uiso 1 1 d . . . . .
O1 O 0.50302(6) 0.21531(6) 0.30015(3) 0.01767(15) Uani 1 1 d . . . . .
O2 O 0.52345(6) 0.83074(6) 0.19178(3) 0.02147(17) Uani 1 1 d . . . . .
N1 N 0.36315(7) 0.21022(7) 0.34589(4) 0.01824(18) Uani 1 1 d . . . . .
N2 N 0.64860(7) 0.30496(7) 0.39613(4) 0.01967(19) Uani 1 1 d . . . . .
N3 N 0.38293(7) 0.72000(7) 0.09484(4) 0.01884(18) Uani 1 1 d . . . . .
N4 N 0.65920(7) 0.78003(7) 0.15194(4) 0.01832(18) Uani 1 1 d . . . . .
C1 C 0.41121(8) 0.20731(8) 0.25874(5) 0.0172(2) Uani 1 1 d . . . . .
C2 C 0.33546(8) 0.20521(8) 0.28468(5) 0.0181(2) Uani 1 1 d . . . . .
C3 C 0.24192(9) 0.20109(9) 0.24588(5) 0.0217(2) Uani 1 1 d . . . . .
H3 H 0.187552 0.201545 0.261108 0.026 Uiso 1 1 calc R U . . .
C4 C 0.22616(9) 0.19632(9) 0.18547(5) 0.0236(2) Uani 1 1 d . . . . .
C5 C 0.30683(9) 0.19778(9) 0.16295(5) 0.0225(2) Uani 1 1 d . . . . .
H5 H 0.296344 0.194715 0.121938 0.027 Uiso 1 1 calc R U . . .
C6 C 0.40211(8) 0.20365(8) 0.19982(5) 0.0186(2) Uani 1 1 d . . . . .
C7 C 0.49424(9) 0.19966(8) 0.18017(5) 0.0195(2) Uani 1 1 d . . . . .
C8 C 0.58905(9) 0.26186(8) 0.23233(5) 0.0189(2) Uani 1 1 d . . . . .
C9 C 0.67957(9) 0.31249(9) 0.22729(5) 0.0224(2) Uani 1 1 d . . . . .
H9 H 0.684618 0.312061 0.188763 0.027 Uiso 1 1 calc R U . . .
C10 C 0.76283(9) 0.36380(9) 0.27844(6) 0.0245(2) Uani 1 1 d . . . . .
C11 C 0.75520(9) 0.36501(9) 0.33522(5) 0.0243(2) Uani 1 1 d . . . . .
H11 H 0.811117 0.402239 0.369640 0.029 Uiso 1 1 calc R U . . .
C12 C 0.66756(9) 0.31297(8) 0.34286(5) 0.0196(2) Uani 1 1 d . . . . .
C13 C 0.58845(8) 0.26419(8) 0.28965(5) 0.0179(2) Uani 1 1 d . . . . .
C14 C 0.12234(10) 0.19026(11) 0.14371(6) 0.0319(3) Uani 1 1 d D . . . .
C15 C 0.04114(13) 0.18158(18) 0.17360(8) 0.0488(6) Uani 0.865(3) 1 d . . P A 1
H15A H -0.023677 0.175517 0.144446 0.073 Uiso 0.865(3) 1 calc R U P A 1
H15B H 0.060101 0.237210 0.207162 0.073 Uiso 0.865(3) 1 calc R U P A 1
H15C H 0.034705 0.126440 0.188452 0.073 Uiso 0.865(3) 1 calc R U P A 1
C15A C 0.1063(13) 0.2847(8) 0.1703(7) 0.065(4) Uiso 0.135(3) 1 d D . P A 2
H15D H 0.050945 0.294370 0.140968 0.097 Uiso 0.135(3) 1 calc R U P A 2
H15E H 0.168601 0.335923 0.179789 0.097 Uiso 0.135(3) 1 calc R U P A 2
H15F H 0.089244 0.282928 0.206925 0.097 Uiso 0.135(3) 1 calc R U P A 2
C16 C 0.08454(14) 0.10029(16) 0.09018(8) 0.0478(5) Uani 0.865(3) 1 d . . P A 1
H16A H 0.079686 0.045667 0.105522 0.072 Uiso 0.865(3) 1 calc R U P A 1
H16B H 0.132437 0.103542 0.067826 0.072 Uiso 0.865(3) 1 calc R U P A 1
H16C H 0.017778 0.095247 0.063618 0.072 Uiso 0.865(3) 1 calc R U P A 1
C16A C 0.0413(11) 0.1107(9) 0.1466(8) 0.066(4) Uiso 0.135(3) 1 d D . P A 2
H16D H 0.040026 0.120243 0.187718 0.099 Uiso 0.135(3) 1 calc R U P A 2
H16E H 0.055559 0.052281 0.133894 0.099 Uiso 0.135(3) 1 calc R U P A 2
H16F H -0.024586 0.107661 0.119922 0.099 Uiso 0.135(3) 1 calc R U P A 2
C17 C 0.13191(14) 0.27376(16) 0.11936(10) 0.0513(6) Uani 0.865(3) 1 d . . P A 1
H17A H 0.066115 0.268370 0.091515 0.077 Uiso 0.865(3) 1 calc R U P A 1
H17B H 0.181635 0.276525 0.098277 0.077 Uiso 0.865(3) 1 calc R U P A 1
H17C H 0.154195 0.330575 0.152491 0.077 Uiso 0.865(3) 1 calc R U P A 1
C17A C 0.1240(11) 0.2024(10) 0.0830(4) 0.050(3) Uiso 0.135(3) 1 d D . P A 2
H17D H 0.132159 0.146952 0.059435 0.075 Uiso 0.135(3) 1 calc R U P A 2
H17E H 0.180608 0.257092 0.088515 0.075 Uiso 0.135(3) 1 calc R U P A 2
H17F H 0.060246 0.211137 0.061885 0.075 Uiso 0.135(3) 1 calc R U P A 2
C18 C 0.48839(9) 0.22648(10) 0.12185(5) 0.0260(2) Uani 1 1 d . . . . .
H18A H 0.429110 0.182266 0.089445 0.039 Uiso 1 1 calc R U . . .
H18B H 0.549821 0.225004 0.111955 0.039 Uiso 1 1 calc R U . . .
H18C H 0.482488 0.289338 0.126802 0.039 Uiso 1 1 calc R U . . .
C19 C 0.49752(11) 0.09870(9) 0.17019(6) 0.0299(3) Uani 1 1 d . . . . .
H19A H 0.501713 0.080588 0.207270 0.045 Uiso 1 1 calc R U . . .
H19B H 0.556929 0.094323 0.158688 0.045 Uiso 1 1 calc R U . . .
H19C H 0.435994 0.057015 0.138253 0.045 Uiso 1 1 calc R U . . .
C20 C 0.86330(10) 0.41602(11) 0.27203(6) 0.0336(3) Uani 1 1 d . . . . .
C21 C 0.8914(6) 0.5125(5) 0.3036(4) 0.061(2) Uani 0.279(4) 1 d . . P B 2
H21A H 0.898004 0.518674 0.345786 0.092 Uiso 0.279(4) 1 calc R U P B 2
H21B H 0.839234 0.538939 0.285908 0.092 Uiso 0.279(4) 1 calc R U P B 2
H21C H 0.956231 0.545925 0.300635 0.092 Uiso 0.279(4) 1 calc R U P B 2
C21A C 0.84274(19) 0.4795(2) 0.22980(12) 0.0546(8) Uani 0.721(4) 1 d . . P B 1
H21D H 0.815022 0.525787 0.247601 0.082 Uiso 0.721(4) 1 calc R U P B 1
H21E H 0.794093 0.441071 0.190708 0.082 Uiso 0.721(4) 1 calc R U P B 1
H21F H 0.906276 0.511268 0.224708 0.082 Uiso 0.721(4) 1 calc R U P B 1
C22 C 0.8638(5) 0.3989(7) 0.2088(3) 0.066(3) Uani 0.279(4) 1 d . . P B 2
H22A H 0.930261 0.433306 0.208336 0.099 Uiso 0.279(4) 1 calc R U P B 2
H22B H 0.811525 0.419951 0.185294 0.099 Uiso 0.279(4) 1 calc R U P B 2
H22C H 0.850125 0.332184 0.191333 0.099 Uiso 0.279(4) 1 calc R U P B 2
C22A C 0.90645(18) 0.3462(2) 0.24423(14) 0.0586(8) Uani 0.721(4) 1 d . . P B 1
H22D H 0.969061 0.378851 0.238525 0.088 Uiso 0.721(4) 1 calc R U P B 1
H22E H 0.857376 0.307269 0.205384 0.088 Uiso 0.721(4) 1 calc R U P B 1
H22F H 0.921087 0.306927 0.270621 0.088 Uiso 0.721(4) 1 calc R U P B 1
C23 C 0.9480(4) 0.3717(6) 0.3042(4) 0.055(2) Uani 0.279(4) 1 d . . P B 2
H23A H 1.011243 0.396525 0.296560 0.083 Uiso 0.279(4) 1 calc R U P B 2
H23B H 0.923324 0.303809 0.287897 0.083 Uiso 0.279(4) 1 calc R U P B 2
H23C H 0.960128 0.388177 0.347457 0.083 Uiso 0.279(4) 1 calc R U P B 2
C23A C 0.94014(18) 0.4813(2) 0.33100(11) 0.0517(8) Uani 0.721(4) 1 d . . P B 1
H23D H 0.959778 0.444958 0.358509 0.078 Uiso 0.721(4) 1 calc R U P B 1
H23E H 0.909891 0.525285 0.348851 0.078 Uiso 0.721(4) 1 calc R U P B 1
H23F H 1.000120 0.515784 0.323533 0.078 Uiso 0.721(4) 1 calc R U P B 1
C24 C 0.34310(10) 0.11338(9) 0.43849(5) 0.0254(2) Uani 1 1 d . . . . .
H24 H 0.401270 0.169618 0.464138 0.031 Uiso 1 1 calc R U . . .
C25 C 0.38799(12) 0.03584(12) 0.42052(7) 0.0384(3) Uani 1 1 d . . . . .
H25A H 0.333116 -0.022560 0.398946 0.058 Uiso 1 1 calc R U . . .
H25B H 0.432150 0.028055 0.456548 0.058 Uiso 1 1 calc R U . . .
H25C H 0.427395 0.052475 0.394595 0.058 Uiso 1 1 calc R U . . .
C26 C 0.27959(12) 0.08531(11) 0.47801(6) 0.0348(3) Uani 1 1 d . . . . .
H26A H 0.258815 0.137987 0.494526 0.052 Uiso 1 1 calc R U . . .
H26B H 0.320131 0.067616 0.510823 0.052 Uiso 1 1 calc R U . . .
H26C H 0.219382 0.032438 0.453840 0.052 Uiso 1 1 calc R U . . .
C27 C 0.18532(9) 0.03907(9) 0.30812(6) 0.0255(2) Uani 1 1 d . . . . .
H27 H 0.140938 0.062446 0.279234 0.031 Uiso 1 1 calc R U . . .
C28 C 0.23683(12) -0.01514(10) 0.27169(7) 0.0364(3) Uani 1 1 d . . . . .
H28A H 0.282922 0.028101 0.258796 0.055 Uiso 1 1 calc R U . . .
H28B H 0.185162 -0.061919 0.236460 0.055 Uiso 1 1 calc R U . . .
H28C H 0.275166 -0.046069 0.296653 0.055 Uiso 1 1 calc R U . . .
C29 C 0.11392(11) -0.02862(10) 0.32860(7) 0.0362(3) Uani 1 1 d . . . . .
H29A H 0.153321 -0.056058 0.355783 0.054 Uiso 1 1 calc R U . . .
H29B H 0.065075 -0.078088 0.293650 0.054 Uiso 1 1 calc R U . . .
H29C H 0.077689 0.004980 0.349469 0.054 Uiso 1 1 calc R U . . .
C30 C 0.19324(10) 0.21328(9) 0.40036(6) 0.0266(3) Uani 1 1 d . . . . .
H30 H 0.152556 0.171579 0.418098 0.032 Uiso 1 1 calc R U . . .
C31 C 0.11739(11) 0.24099(12) 0.35541(7) 0.0370(3) Uani 1 1 d . . . . .
H31A H 0.153970 0.286838 0.339484 0.055 Uiso 1 1 calc R U . . .
H31B H 0.075828 0.268131 0.375423 0.055 Uiso 1 1 calc R U . . .
H31C H 0.073737 0.185775 0.322511 0.055 Uiso 1 1 calc R U . . .
C32 C 0.26140(12) 0.29930(10) 0.45207(6) 0.0361(3) Uani 1 1 d . . . . .
H32A H 0.308135 0.280873 0.481593 0.054 Uiso 1 1 calc R U . . .
H32B H 0.219534 0.327668 0.471115 0.054 Uiso 1 1 calc R U . . .
H32C H 0.300130 0.344380 0.436584 0.054 Uiso 1 1 calc R U . . .
C33 C 0.69122(10) 0.23393(10) 0.50172(6) 0.0281(3) Uani 1 1 d . . . . .
H33 H 0.628768 0.249992 0.503758 0.034 Uiso 1 1 calc R U . . .
C34 C 0.75673(14) 0.25047(13) 0.56677(7) 0.0469(4) Uani 1 1 d . . . . .
H34A H 0.816142 0.229994 0.567150 0.070 Uiso 1 1 calc R U . . .
H34B H 0.717046 0.215050 0.586839 0.070 Uiso 1 1 calc R U . . .
H34C H 0.778771 0.316937 0.587803 0.070 Uiso 1 1 calc R U . . .
C35 C 0.65641(14) 0.12979(11) 0.46954(7) 0.0452(4) Uani 1 1 d . . . . .
H35A H 0.614950 0.118696 0.427895 0.068 Uiso 1 1 calc R U . . .
H35B H 0.616309 0.095144 0.489749 0.068 Uiso 1 1 calc R U . . .
H35C H 0.715683 0.108880 0.470364 0.068 Uiso 1 1 calc R U . . .
C36 C 0.84760(10) 0.26393(10) 0.43178(6) 0.0282(3) Uani 1 1 d . . . . .
H36 H 0.884468 0.314496 0.417912 0.034 Uiso 1 1 calc R U . . .
C37 C 0.80746(12) 0.17577(11) 0.37876(7) 0.0398(3) Uani 1 1 d . . . . .
H37A H 0.863635 0.164824 0.365789 0.060 Uiso 1 1 calc R U . . .
H37B H 0.757074 0.183878 0.345554 0.060 Uiso 1 1 calc R U . . .
H37C H 0.776055 0.122351 0.391088 0.060 Uiso 1 1 calc R U . . .
C38 C 0.92782(11) 0.25208(12) 0.48374(7) 0.0406(3) Uani 1 1 d . . . . .
H38A H 0.897442 0.198374 0.496173 0.061 Uiso 1 1 calc R U . . .
H38B H 0.953006 0.308298 0.517572 0.061 Uiso 1 1 calc R U . . .
H38C H 0.984117 0.242008 0.470575 0.061 Uiso 1 1 calc R U . . .
C39 C 0.81658(10) 0.42819(9) 0.51117(6) 0.0285(3) Uani 1 1 d . . . . .
H39 H 0.870205 0.421374 0.544534 0.034 Uiso 1 1 calc R U . . .
C40 C 0.74420(13) 0.46471(11) 0.53900(7) 0.0427(4) Uani 1 1 d . . . . .
H40A H 0.694630 0.478812 0.508468 0.064 Uiso 1 1 calc R U . . .
H40B H 0.782920 0.521367 0.571909 0.064 Uiso 1 1 calc R U . . .
H40C H 0.708873 0.417261 0.554395 0.064 Uiso 1 1 calc R U . . .
C41 C 0.86915(11) 0.50240(10) 0.48631(7) 0.0341(3) Uani 1 1 d . . . . .
H41A H 0.916708 0.480552 0.469151 0.051 Uiso 1 1 calc R U . . .
H41B H 0.906052 0.560061 0.518682 0.051 Uiso 1 1 calc R U . . .
H41C H 0.818380 0.514156 0.455145 0.051 Uiso 1 1 calc R U . . .
C42 C 0.49096(9) 0.41206(8) 0.36812(5) 0.0203(2) Uani 1 1 d . . . . .
C43 C 0.39538(10) 0.42600(9) 0.35324(5) 0.0242(2) Uani 1 1 d . . . . .
H43 H 0.336731 0.372943 0.338477 0.029 Uiso 1 1 calc R U . . .
C44 C 0.38254(12) 0.51352(10) 0.35908(6) 0.0319(3) Uani 1 1 d . . . . .
H44 H 0.316415 0.519265 0.348129 0.038 Uiso 1 1 calc R U . . .
C45 C 0.46673(14) 0.59241(10) 0.38096(7) 0.0375(3) Uani 1 1 d . . . . .
H45 H 0.458844 0.652630 0.387620 0.045 Uiso 1 1 calc R U . . .
C46 C 0.56222(12) 0.58236(9) 0.39295(6) 0.0356(3) Uani 1 1 d . . . . .
H46 H 0.620187 0.635829 0.406029 0.043 Uiso 1 1 calc R U . . .
C47 C 0.57379(10) 0.49364(9) 0.38589(5) 0.0268(3) Uani 1 1 d . . . . .
H47 H 0.639997 0.488298 0.393361 0.032 Uiso 1 1 calc R U . . .
C48 C 0.43267(8) 0.79030(8) 0.20007(5) 0.0179(2) Uani 1 1 d . . . . .
C49 C 0.35876(8) 0.73034(8) 0.14797(5) 0.0183(2) Uani 1 1 d . . . . .
C50 C 0.26918(9) 0.68214(8) 0.15599(5) 0.0211(2) Uani 1 1 d . . . . .
H50 H 0.216237 0.638872 0.122166 0.025 Uiso 1 1 calc R U . . .
C51 C 0.25533(9) 0.69564(8) 0.21194(5) 0.0204(2) Uani 1 1 d . . . . .
C52 C 0.33391(9) 0.75823(8) 0.26254(5) 0.0203(2) Uani 1 1 d . . . . .
H52 H 0.325085 0.767647 0.300701 0.024 Uiso 1 1 calc R U . . .
C53 C 0.42492(8) 0.80668(8) 0.25704(5) 0.0187(2) Uani 1 1 d . . . . .
C54 C 0.51884(9) 0.87449(8) 0.30757(5) 0.0207(2) Uani 1 1 d . . . . .
C55 C 0.60830(9) 0.84663(8) 0.29516(5) 0.0203(2) Uani 1 1 d . . . . .
C56 C 0.69041(9) 0.83704(9) 0.33681(5) 0.0233(2) Uani 1 1 d . . . . .
H56 H 0.695282 0.849714 0.377843 0.028 Uiso 1 1 calc R U . . .
C57 C 0.76608(9) 0.80874(9) 0.31854(5) 0.0237(2) Uani 1 1 d . . . . .
C58 C 0.75808(9) 0.79010(9) 0.25802(5) 0.0228(2) Uani 1 1 d . . . . .
H58 H 0.808889 0.770091 0.245925 0.027 Uiso 1 1 calc R U . . .
C59 C 0.67749(9) 0.79989(8) 0.21438(5) 0.0191(2) Uani 1 1 d . . . . .
C60 C 0.60603(8) 0.82812(8) 0.23607(5) 0.0189(2) Uani 1 1 d . . . . .
C61 C 0.15764(9) 0.64097(9) 0.21976(5) 0.0241(2) Uani 1 1 d . . . . .
C62 C 0.18324(12) 0.57776(11) 0.25926(7) 0.0378(3) Uani 1 1 d . . . . .
H62A H 0.232978 0.615781 0.298122 0.057 Uiso 1 1 calc R U . . .
H62B H 0.211494 0.533610 0.239667 0.057 Uiso 1 1 calc R U . . .
H62C H 0.121623 0.543473 0.265245 0.057 Uiso 1 1 calc R U . . .
C63 C 0.07797(10) 0.58120(11) 0.15993(6) 0.0347(3) Uani 1 1 d . . . . .
H63A H 0.015999 0.549960 0.166834 0.052 Uiso 1 1 calc R U . . .
H63B H 0.103780 0.534451 0.140727 0.052 Uiso 1 1 calc R U . . .
H63C H 0.063070 0.620871 0.133856 0.052 Uiso 1 1 calc R U . . .
C64 C 0.11254(10) 0.70920(11) 0.25109(6) 0.0328(3) Uani 1 1 d . . . . .
H64A H 0.099407 0.752381 0.227404 0.049 Uiso 1 1 calc R U . . .
H64B H 0.160538 0.744340 0.291041 0.049 Uiso 1 1 calc R U . . .
H64C H 0.048995 0.674264 0.254763 0.049 Uiso 1 1 calc R U . . .
C65 C 0.51359(10) 0.87096(9) 0.36962(5) 0.0246(2) Uani 1 1 d . . . . .
H65A H 0.573095 0.917841 0.400371 0.037 Uiso 1 1 calc R U . . .
H65B H 0.512237 0.809018 0.374298 0.037 Uiso 1 1 calc R U . . .
H65C H 0.452085 0.883741 0.373943 0.037 Uiso 1 1 calc R U . . .
C66 C 0.52911(10) 0.97403(9) 0.30190(6) 0.0275(3) Uani 1 1 d . . . . .
H66A H 0.470138 0.991279 0.307075 0.041 Uiso 1 1 calc R U . . .
H66B H 0.532932 0.976354 0.262227 0.041 Uiso 1 1 calc R U . . .
H66C H 0.590770 1.017669 0.332783 0.041 Uiso 1 1 calc R U . . .
C67 C 0.85525(9) 0.79949(11) 0.36605(6) 0.0304(3) Uani 1 1 d . . . . .
C68 C 0.81536(12) 0.72962(14) 0.39824(7) 0.0429(4) Uani 1 1 d . . . . .
H68A H 0.777120 0.668995 0.368965 0.064 Uiso 1 1 calc R U . . .
H68B H 0.771046 0.752053 0.418129 0.064 Uiso 1 1 calc R U . . .
H68C H 0.872490 0.723281 0.428134 0.064 Uiso 1 1 calc R U . . .
C69 C 0.92894(10) 0.76452(12) 0.33859(7) 0.0367(3) Uani 1 1 d . . . . .
H69A H 0.984643 0.760006 0.370387 0.055 Uiso 1 1 calc R U . . .
H69B H 0.956108 0.808212 0.318045 0.055 Uiso 1 1 calc R U . . .
H69C H 0.893034 0.703064 0.309817 0.055 Uiso 1 1 calc R U . . .
C70 C 0.91337(11) 0.89484(14) 0.41173(7) 0.0450(4) Uani 1 1 d . . . . .
H70A H 0.971085 0.889594 0.441765 0.067 Uiso 1 1 calc R U . . .
H70B H 0.868321 0.916155 0.431474 0.067 Uiso 1 1 calc R U . . .
H70C H 0.937822 0.939683 0.391137 0.067 Uiso 1 1 calc R U . . .
C71 C 0.37595(10) 0.80268(9) -0.00586(5) 0.0263(3) Uani 1 1 d . . . . .
H71 H 0.413468 0.762904 -0.022169 0.032 Uiso 1 1 calc R U . . .
C72 C 0.31074(13) 0.82422(13) -0.05963(7) 0.0413(4) Uani 1 1 d . . . . .
H72A H 0.261545 0.766173 -0.087580 0.062 Uiso 1 1 calc R U . . .
H72B H 0.354213 0.854356 -0.079934 0.062 Uiso 1 1 calc R U . . .
H72C H 0.274809 0.865886 -0.045718 0.062 Uiso 1 1 calc R U . . .
C73 C 0.45622(12) 0.89239(11) 0.03637(7) 0.0393(3) Uani 1 1 d . . . . .
H73A H 0.423252 0.938330 0.048015 0.059 Uiso 1 1 calc R U . . .
H73B H 0.502664 0.917125 0.015982 0.059 Uiso 1 1 calc R U . . .
H73C H 0.494224 0.879252 0.072192 0.059 Uiso 1 1 calc R U . . .
C74 C 0.20580(10) 0.78779(10) 0.05525(6) 0.0286(3) Uani 1 1 d . . . . .
H74 H 0.176675 0.749790 0.079275 0.034 Uiso 1 1 calc R U . . .
C75 C 0.25482(13) 0.88702(11) 0.09676(7) 0.0414(3) Uani 1 1 d . . . . .
H75A H 0.313608 0.889088 0.129299 0.062 Uiso 1 1 calc R U . . .
H75B H 0.205629 0.906221 0.113589 0.062 Uiso 1 1 calc R U . . .
H75C H 0.276610 0.929328 0.073991 0.062 Uiso 1 1 calc R U . . .
C76 C 0.11520(12) 0.78450(15) 0.00335(7) 0.0481(4) Uani 1 1 d . . . . .
H76A H 0.138631 0.824837 -0.020112 0.072 Uiso 1 1 calc R U . . .
H76B H 0.066407 0.806125 0.019365 0.072 Uiso 1 1 calc R U . . .
H76C H 0.082678 0.720438 -0.022369 0.072 Uiso 1 1 calc R U . . .
C77 C 0.22111(11) 0.61597(10) -0.02653(6) 0.0326(3) Uani 1 1 d . . . . .
H77 H 0.181078 0.630734 -0.062101 0.039 Uiso 1 1 calc R U . . .
C78 C 0.14490(13) 0.55246(12) -0.00640(7) 0.0466(4) Uani 1 1 d . . . . .
H78A H 0.104947 0.496227 -0.039409 0.070 Uiso 1 1 calc R U . . .
H78B H 0.099708 0.585505 0.005113 0.070 Uiso 1 1 calc R U . . .
H78C H 0.181337 0.535064 0.027949 0.070 Uiso 1 1 calc R U . . .
C79 C 0.28715(14) 0.56184(12) -0.04803(8) 0.0463(4) Uani 1 1 d . . . . .
H79A H 0.323637 0.541540 -0.015164 0.069 Uiso 1 1 calc R U . . .
H79B H 0.335882 0.602033 -0.061070 0.069 Uiso 1 1 calc R U . . .
H79C H 0.244212 0.507299 -0.081612 0.069 Uiso 1 1 calc R U . . .
C80 C 0.70698(9) 0.82474(9) 0.04682(5) 0.0247(2) Uani 1 1 d . . . . .
H80 H 0.634111 0.821486 0.037079 0.030 Uiso 1 1 calc R U . . .
C81 C 0.70922(11) 0.73333(11) 0.00855(6) 0.0329(3) Uani 1 1 d . . . . .
H81A H 0.779447 0.736731 0.012161 0.049 Uiso 1 1 calc R U . . .
H81B H 0.670514 0.723601 -0.033445 0.049 Uiso 1 1 calc R U . . .
H81C H 0.679142 0.681377 0.022526 0.049 Uiso 1 1 calc R U . . .
C82 C 0.75864(12) 0.90747(11) 0.02728(6) 0.0363(3) Uani 1 1 d . . . . .
H82A H 0.749215 0.964350 0.048191 0.054 Uiso 1 1 calc R U . . .
H82B H 0.728454 0.895742 -0.016034 0.054 Uiso 1 1 calc R U . . .
H82C H 0.831134 0.914991 0.037248 0.054 Uiso 1 1 calc R U . . .
C83 C 0.80064(9) 0.97053(9) 0.16994(5) 0.0250(2) Uani 1 1 d . . . . .
H83 H 0.842495 1.001294 0.147979 0.030 Uiso 1 1 calc R U . . .
C84 C 0.86784(12) 1.00249(10) 0.23589(6) 0.0372(3) Uani 1 1 d . . . . .
H84A H 0.829144 0.976872 0.259973 0.056 Uiso 1 1 calc R U . . .
H84B H 0.890355 1.070624 0.250004 0.056 Uiso 1 1 calc R U . . .
H84C H 0.926930 0.980392 0.239808 0.056 Uiso 1 1 calc R U . . .
C85 C 0.71177(11) 1.01014(10) 0.16372(7) 0.0338(3) Uani 1 1 d . . . . .
H85A H 0.671622 0.994159 0.121308 0.051 Uiso 1 1 calc R U . . .
H85B H 0.737744 1.077985 0.180244 0.051 Uiso 1 1 calc R U . . .
H85C H 0.669117 0.983623 0.185623 0.051 Uiso 1 1 calc R U . . .
C86 C 0.87394(9) 0.80082(9) 0.15154(6) 0.0253(2) Uani 1 1 d . . . . .
H86 H 0.902857 0.822779 0.196231 0.030 Uiso 1 1 calc R U . . .
C87 C 0.85163(11) 0.69504(10) 0.13490(7) 0.0335(3) Uani 1 1 d . . . . .
H87A H 0.794135 0.666630 0.146762 0.050 Uiso 1 1 calc R U . . .
H87B H 0.911276 0.679917 0.155725 0.050 Uiso 1 1 calc R U . . .
H87C H 0.835215 0.670861 0.091545 0.050 Uiso 1 1 calc R U . . .
C88 C 0.95782(10) 0.84691(12) 0.12865(7) 0.0376(3) Uani 1 1 d . . . . .
H88A H 0.934115 0.826682 0.084779 0.056 Uiso 1 1 calc R U . . .
H88B H 1.018095 0.828688 0.144081 0.056 Uiso 1 1 calc R U . . .
H88C H 0.974687 0.914728 0.142503 0.056 Uiso 1 1 calc R U . . .
C89 C 0.50329(9) 0.59546(8) 0.13917(5) 0.0227(2) Uani 1 1 d . . . . .
C90 C 0.58543(11) 0.57277(10) 0.17232(7) 0.0319(3) Uani 1 1 d . . . . .
H90 H 0.652025 0.609100 0.177289 0.038 Uiso 1 1 calc R U . . .
C91 C 0.57372(14) 0.49912(11) 0.19838(8) 0.0424(4) Uani 1 1 d . . . . .
H91 H 0.631551 0.487344 0.221300 0.051 Uiso 1 1 calc R U . . .
C92 C 0.47769(15) 0.44360(10) 0.19061(8) 0.0442(4) Uani 1 1 d . . . . .
H92 H 0.469002 0.394824 0.209267 0.053 Uiso 1 1 calc R U . . .
C93 C 0.39457(13) 0.45973(10) 0.15550(8) 0.0430(4) Uani 1 1 d . . . . .
H93 H 0.328422 0.420203 0.148502 0.052 Uiso 1 1 calc R U . . .
C94 C 0.40738(11) 0.53396(9) 0.13023(6) 0.0311(3) Uani 1 1 d . . . . .
H94 H 0.349022 0.543386 0.106016 0.037 Uiso 1 1 calc R U . . .
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
H K1 H 180.0 . 2_666 ?
H K1 H32C 117.4(4) . 2_666 ?
H K1 H40A 118.1(4) . 2_666 ?
H32C K1 H 62.6 2_666 2_666 ?
H32C K1 H40A 124.4 2_666 2_666 ?
H40A K1 H 61.9 2_666 2_666 ?
C42 K1 H 126.0(3) . 2_666 ?
C42 K1 H 126.0(3) 2_666 . ?
C42 K1 H 54.0(3) 2_666 2_666 ?
C42 K1 H 54.0(3) . . ?
C42 K1 H32C 71.32(4) 2_666 2_666 ?
C42 K1 H32C 108.68(4) . 2_666 ?
C42 K1 H40A 73.60(4) 2_666 2_666 ?
C42 K1 H40A 106.40(4) . 2_666 ?
C42 K1 C42 180.0 2_666 . ?
C42 K1 C43 25.11(3) . . ?
C42 K1 C43 154.89(3) . 2_666 ?
C42 K1 C43 25.11(3) 2_666 2_666 ?
C42 K1 C43 154.89(3) 2_666 . ?
C42 K1 C44 136.44(3) 2_666 . ?
C42 K1 C44 136.44(3) . 2_666 ?
C42 K1 C44 43.56(3) 2_666 2_666 ?
C42 K1 C44 43.56(3) . . ?
C42 K1 C45 51.18(3) . . ?
C42 K1 C45 128.82(3) . 2_666 ?
C42 K1 C45 128.82(3) 2_666 . ?
C42 K1 C45 51.18(3) 2_666 2_666 ?
C42 K1 C46 44.55(3) 2_666 2_666 ?
C42 K1 C46 135.45(3) 2_666 . ?
C42 K1 C46 44.55(3) . . ?
C42 K1 C46 135.45(3) . 2_666 ?
C42 K1 C47 154.39(3) . 2_666 ?
C42 K1 C47 25.61(3) 2_666 2_666 ?
C42 K1 C47 154.39(3) 2_666 . ?
C42 K1 C47 25.61(3) . . ?
C43 K1 H 68.7(3) . . ?
C43 K1 H 68.7(3) 2_666 2_666 ?
C43 K1 H 111.3(3) . 2_666 ?
C43 K1 H 111.3(3) 2_666 . ?
C43 K1 H32C 123.21(13) . 2_666 ?
C43 K1 H32C 56.79(13) 2_666 2_666 ?
C43 K1 H40A 98.57(4) 2_666 2_666 ?
C43 K1 H40A 81.43(4) . 2_666 ?
C43 K1 C43 180.00(8) 2_666 . ?
C43 K1 C44 156.32(3) 2_666 . ?
C43 K1 C44 156.32(3) . 2_666 ?
C43 K1 C44 23.68(3) . . ?
C43 K1 C44 23.68(3) 2_666 2_666 ?
C43 K1 C45 41.85(3) . . ?
C43 K1 C45 138.15(3) . 2_666 ?
C43 K1 C45 138.15(3) 2_666 . ?
C43 K1 C45 41.85(3) 2_666 2_666 ?
C43 K1 C46 130.84(3) 2_666 . ?
C43 K1 C46 49.16(3) 2_666 2_666 ?
C43 K1 C46 49.16(3) . . ?
C43 K1 C46 130.84(3) . 2_666 ?
C44 K1 H 87.6(3) 2_666 . ?
C44 K1 H 87.6(3) . 2_666 ?
C44 K1 H 92.4(3) . . ?
C44 K1 H 92.4(3) 2_666 2_666 ?
C44 K1 H32C 111.9(2) . 2_666 ?
C44 K1 H32C 68.1(2) 2_666 2_666 ?
C44 K1 H40A 69.80(13) . 2_666 ?
C44 K1 H40A 110.20(13) 2_666 2_666 ?
C44 K1 C44 180.00(2) 2_666 . ?
C45 K1 H 105.2(3) 2_666 2_666 ?
C45 K1 H 74.8(3) . 2_666 ?
C45 K1 H 74.8(3) 2_666 . ?
C45 K1 H 105.2(3) . . ?
C45 K1 H32C 88.6(2) . 2_666 ?
C45 K1 H32C 91.4(2) 2_666 2_666 ?
C45 K1 H40A 81.3(2) . 2_666 ?
C45 K1 H40A 98.7(2) 2_666 2_666 ?
C45 K1 C44 23.30(4) . . ?
C45 K1 C44 23.30(4) 2_666 2_666 ?
C45 K1 C44 156.70(4) 2_666 . ?
C45 K1 C44 156.70(4) . 2_666 ?
C45 K1 C45 180.0 2_666 . ?
C46 K1 H 94.8(3) . . ?
C46 K1 H 85.2(3) 2_666 . ?
C46 K1 H 94.8(3) 2_666 2_666 ?
C46 K1 H 85.2(3) . 2_666 ?
C46 K1 H32C 74.39(15) . 2_666 ?
C46 K1 H32C 105.61(15) 2_666 2_666 ?
C46 K1 H40A 75.2(2) 2_666 2_666 ?
C46 K1 H40A 104.8(2) . 2_666 ?
C46 K1 C44 41.29(4) . . ?
C46 K1 C44 138.71(4) 2_666 . ?
C46 K1 C44 41.29(4) 2_666 2_666 ?
C46 K1 C44 138.71(4) . 2_666 ?
C46 K1 C45 23.58(4) . . ?
C46 K1 C45 156.42(4) . 2_666 ?
C46 K1 C45 156.42(4) 2_666 . ?
C46 K1 C45 23.58(4) 2_666 2_666 ?
C46 K1 C46 180.0 2_666 . ?
C47 K1 H 109.7(3) 2_666 . ?
C47 K1 H 109.7(3) . 2_666 ?
C47 K1 H 70.3(3) . . ?
C47 K1 H 70.3(3) 2_666 2_666 ?
C47 K1 H32C 96.34(6) 2_666 2_666 ?
C47 K1 H32C 83.66(6) . 2_666 ?
C47 K1 H40A 61.14(13) 2_666 2_666 ?
C47 K1 H40A 118.86(13) . 2_666 ?
C47 K1 C43 42.85(3) . . ?
C47 K1 C43 42.85(3) 2_666 2_666 ?
C47 K1 C43 137.15(3) . 2_666 ?
C47 K1 C43 137.14(3) 2_666 . ?
C47 K1 C44 49.06(3) 2_666 2_666 ?
C47 K1 C44 130.94(3) 2_666 . ?
C47 K1 C44 130.94(3) . 2_666 ?
C47 K1 C44 49.06(3) . . ?
C47 K1 C45 137.42(4) 2_666 . ?
C47 K1 C45 137.42(4) . 2_666 ?
C47 K1 C45 42.58(4) . . ?
C47 K1 C45 42.58(4) 2_666 2_666 ?
C47 K1 C46 155.30(4) . 2_666 ?
C47 K1 C46 155.30(4) 2_666 . ?
C47 K1 C46 24.70(4) 2_666 2_666 ?
C47 K1 C46 24.70(4) . . ?
C47 K1 C47 180.0 2_666 . ?
C45 K2 C46 24.87(4) . . ?
C45 K2 C48 132.32(4) . . ?
C45 K2 C52 92.45(4) . . ?
C45 K2 C53 107.64(4) . . ?
C45 K2 C55 108.73(4) . . ?
C45 K2 C89 157.85(4) . . ?
C45 K2 C90 137.94(4) . . ?
C45 K2 C91 112.98(4) . . ?
C45 K2 C92 102.57(4) . . ?
C45 K2 C93 113.60(4) . . ?
C45 K2 C94 138.39(4) . . ?
C48 K2 C46 146.82(3) . . ?
C52 K2 C46 114.43(4) . . ?
C52 K2 C48 42.50(3) . . ?
C53 K2 C46 123.07(3) . . ?
C53 K2 C48 24.93(3) . . ?
C53 K2 C52 25.30(3) . . ?
C53 K2 C55 46.07(3) . . ?
C53 K2 C89 93.12(3) . . ?
C53 K2 C90 113.32(3) . . ?
C53 K2 C91 139.28(4) . . ?
C53 K2 C92 142.70(4) . . ?
C53 K2 C93 118.46(4) . . ?
C53 K2 C94 96.81(4) . . ?
C55 K2 C46 104.40(3) . . ?
C55 K2 C48 50.25(3) . . ?
C55 K2 C52 69.58(3) . . ?
C89 K2 C46 141.51(4) . . ?
C89 K2 C48 68.18(3) . . ?
C89 K2 C52 103.96(3) . . ?
C89 K2 C55 91.11(3) . . ?
C89 K2 C93 46.98(4) . . ?
C89 K2 C94 26.41(3) . . ?
C90 K2 C46 116.12(4) . . ?
C90 K2 C48 89.37(3) . . ?
C90 K2 C52 129.22(3) . . ?
C90 K2 C55 93.37(4) . . ?
C90 K2 C89 26.42(3) . . ?
C90 K2 C91 26.33(4) . . ?
C90 K2 C92 46.11(4) . . ?
C90 K2 C93 52.98(4) . . ?
C90 K2 C94 45.21(4) . . ?
C91 K2 C46 94.50(4) . . ?
C91 K2 C48 114.69(4) . . ?
C91 K2 C52 149.26(4) . . ?
C91 K2 C55 114.64(4) . . ?
C91 K2 C89 47.27(4) . . ?
C91 K2 C93 45.42(5) . . ?
C91 K2 C94 53.21(4) . . ?
C92 K2 C46 93.14(4) . . ?
C92 K2 C48 120.02(4) . . ?
C92 K2 C52 134.94(5) . . ?
C92 K2 C55 139.25(4) . . ?
C92 K2 C89 55.29(4) . . ?
C92 K2 C91 25.99(5) . . ?
C92 K2 C93 25.82(5) . . ?
C92 K2 C94 45.97(4) . . ?
C93 K2 C46 113.09(4) . . ?
C93 K2 C48 99.04(4) . . ?
C93 K2 C52 109.54(4) . . ?
C93 K2 C55 137.64(4) . . ?
C94 K2 C46 138.42(4) . . ?
C94 K2 C48 74.56(3) . . ?
C94 K2 C52 96.37(4) . . ?
C94 K2 C55 112.47(3) . . ?
C94 K2 C93 26.06(4) . . ?
HA K3 HA 180.0 . 2_665 ?
HA K3 H79A 116.1(4) . 2_665 ?
H79A K3 HA 63.9 2_665 2_665 ?
N1 Si1 C24 108.75(5) . . ?
N1 Si1 C27 109.74(5) . . ?
N1 Si1 C30 114.89(5) . . ?
C24 Si1 C27 111.43(6) . . ?
C24 Si1 C30 103.99(6) . . ?
C30 Si1 C27 107.95(6) . . ?
N2 Si2 C33 107.82(5) . . ?
N2 Si2 C36 111.54(5) . . ?
N2 Si2 C39 113.58(6) . . ?
C33 Si2 C36 111.60(6) . . ?
C33 Si2 C39 105.73(6) . . ?
C39 Si2 C36 106.48(6) . . ?
N3 Si3 C71 108.14(5) . . ?
N3 Si3 C74 109.66(5) . . ?
N3 Si3 C77 113.19(6) . . ?
C71 Si3 C74 112.65(6) . . ?
C71 Si3 C77 106.26(6) . . ?
C74 Si3 C77 106.98(6) . . ?
N4 Si4 C80 108.25(5) . . ?
N4 Si4 C83 111.44(5) . . ?
N4 Si4 C86 112.16(5) . . ?
C80 Si4 C86 111.10(6) . . ?
C83 Si4 C80 107.77(6) . . ?
C83 Si4 C86 106.05(6) . . ?
K1 Al1 H 45.5(6) . . ?
O1 Al1 K1 155.94(3) . . ?
O1 Al1 H 158.5(6) . . ?
N1 Al1 K1 106.98(3) . . ?
N1 Al1 H 100.7(6) . . ?
N1 Al1 O1 75.66(4) . . ?
N1 Al1 N2 146.22(4) . . ?
N1 Al1 C42 99.99(5) . . ?
N2 Al1 K1 106.49(3) . . ?
N2 Al1 H 99.3(6) . . ?
N2 Al1 O1 75.72(4) . . ?
N2 Al1 C42 102.53(5) . . ?
C42 Al1 K1 55.44(3) . . ?
C42 Al1 H 101.0(6) . . ?
C42 Al1 O1 100.52(4) . . ?
N3 Al2 HA 101.6(6) . . ?
N3 Al2 C89 99.56(5) . . ?
N4 Al2 HA 104.4(7) . . ?
N4 Al2 N3 140.40(4) . . ?
N4 Al2 C89 101.04(5) . . ?
C89 Al2 HA 106.5(7) . . ?
C1 O1 Al1 106.48(6) . . ?
C1 O1 C13 114.76(8) . . ?
C13 O1 Al1 107.14(6) . . ?
C60 O2 C48 111.62(9) . . ?
Si1 N1 Al1 133.33(5) . . ?
C2 N1 Si1 117.93(8) . . ?
C2 N1 Al1 108.72(7) . . ?
Si2 N2 Al1 131.54(5) . . ?
C12 N2 Si2 118.98(8) . . ?
C12 N2 Al1 109.48(7) . . ?
Si3 N3 Al2 129.44(5) . . ?
C49 N3 Si3 118.32(8) . . ?
C49 N3 Al2 111.75(7) . . ?
Si4 N4 Al2 132.21(5) . . ?
C59 N4 Si4 115.09(8) . . ?
C59 N4 Al2 111.36(7) . . ?
C2 C1 O1 111.81(9) . . ?
C6 C1 O1 121.38(10) . . ?
C6 C1 C2 126.80(10) . . ?
C1 C2 N1 116.40(10) . . ?
C1 C2 C3 114.70(10) . . ?
C3 C2 N1 128.87(10) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.05(11) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 119.31(11) . . ?
C3 C4 C14 120.94(11) . . ?
C5 C4 C14 119.75(11) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.08(10) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 116.03(10) . . ?
C1 C6 C7 117.53(10) . . ?
C5 C6 C7 126.29(10) . . ?
C6 C7 C19 107.55(10) . . ?
C8 C7 C6 107.51(9) . . ?
C8 C7 C19 107.85(10) . . ?
C18 C7 C6 112.56(10) . . ?
C18 C7 C8 112.68(10) . . ?
C18 C7 C19 108.48(10) . . ?
C9 C8 C7 125.92(10) . . ?
C13 C8 C7 117.75(10) . . ?
C13 C8 C9 116.20(10) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.69(11) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C20 120.00(11) . . ?
C11 C10 C9 119.68(11) . . ?
C11 C10 C20 120.30(11) . . ?
C10 C11 H11 119.0 . . ?
C10 C11 C12 122.02(11) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 N2 129.08(11) . . ?
C13 C12 N2 116.49(10) . . ?
C13 C12 C11 114.42(10) . . ?
O1 C13 C12 111.76(9) . . ?
C8 C13 O1 121.32(10) . . ?
C8 C13 C12 126.92(11) . . ?
C4 C14 C15A 103.9(7) . . ?
C4 C14 C16 108.86(13) . . ?
C15 C14 C4 113.24(11) . . ?
C15 C14 C16 105.82(14) . . ?
C16A C14 C4 110.2(7) . . ?
C16A C14 C15A 109.6(10) . . ?
C16A C14 C17A 119.1(9) . . ?
C17 C14 C4 109.74(12) . . ?
C17 C14 C15 110.30(16) . . ?
C17 C14 C16 108.73(15) . . ?
C17A C14 C4 113.4(6) . . ?
C17A C14 C15A 98.8(8) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C15A H15D 109.5 . . ?
C14 C15A H15E 109.5 . . ?
C14 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C16A H16D 109.5 . . ?
C14 C16A H16E 109.5 . . ?
C14 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C17A H17D 109.5 . . ?
C14 C17A H17E 109.5 . . ?
C14 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C7 C18 H18A 109.5 . . ?
C7 C18 H18B 109.5 . . ?
C7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C7 C19 H19A 109.5 . . ?
C7 C19 H19B 109.5 . . ?
C7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C20 C21A 109.41(13) . . ?
C10 C20 C23 106.3(2) . . ?
C21 C20 C10 109.0(3) . . ?
C21 C20 C22 114.1(5) . . ?
C21 C20 C23 108.9(5) . . ?
C22 C20 C10 114.2(3) . . ?
C22 C20 C23 104.0(5) . . ?
C22A C20 C10 108.88(15) . . ?
C22A C20 C21A 108.6(2) . . ?
C22A C20 C23A 110.82(19) . . ?
C23A C20 C10 113.38(13) . . ?
C23A C20 C21A 105.60(19) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C21A H21D 109.5 . . ?
C20 C21A H21E 109.5 . . ?
C20 C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C22A H22D 109.5 . . ?
C20 C22A H22E 109.5 . . ?
C20 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C23A H23D 109.5 . . ?
C20 C23A H23E 109.5 . . ?
C20 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
Si1 C24 H24 106.9 . . ?
C25 C24 Si1 112.07(9) . . ?
C25 C24 H24 106.9 . . ?
C25 C24 C26 108.86(11) . . ?
C26 C24 Si1 114.87(9) . . ?
C26 C24 H24 106.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C27 H27 105.9 . . ?
C28 C27 Si1 115.59(9) . . ?
C28 C27 H27 105.9 . . ?
C29 C27 Si1 113.44(9) . . ?
C29 C27 H27 105.9 . . ?
C29 C27 C28 109.33(11) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30 106.2 . . ?
C31 C30 Si1 118.08(9) . . ?
C31 C30 H30 106.2 . . ?
C31 C30 C32 109.69(12) . . ?
C32 C30 Si1 109.79(9) . . ?
C32 C30 H30 106.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 H33 106.2 . . ?
C34 C33 Si2 116.69(10) . . ?
C34 C33 H33 106.2 . . ?
C35 C33 Si2 111.86(10) . . ?
C35 C33 H33 106.2 . . ?
C35 C33 C34 108.96(13) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si2 C36 H36 105.9 . . ?
C37 C36 Si2 116.10(9) . . ?
C37 C36 H36 105.9 . . ?
C37 C36 C38 109.68(12) . . ?
C38 C36 Si2 112.57(10) . . ?
C38 C36 H36 105.9 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si2 C39 H39 106.9 . . ?
C40 C39 Si2 110.24(10) . . ?
C40 C39 H39 106.9 . . ?
C41 C39 Si2 116.73(9) . . ?
C41 C39 H39 106.9 . . ?
C41 C39 C40 108.58(12) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Al1 C42 K1 92.52(4) . . ?
C43 C42 K1 82.95(7) . . ?
C43 C42 Al1 119.93(9) . . ?
C47 C42 K1 78.73(7) . . ?
C47 C42 Al1 122.92(9) . . ?
C47 C42 C43 114.76(11) . . ?
K1 C43 H43 115.6 . . ?
C42 C43 K1 71.94(6) . . ?
C42 C43 H43 118.3 . . ?
C44 C43 K1 84.27(8) . . ?
C44 C43 C42 123.32(12) . . ?
C44 C43 H43 118.3 . . ?
K1 C44 H44 121.5 . . ?
C43 C44 K1 72.05(7) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 K1 77.51(8) . . ?
C45 C44 C43 119.71(13) . . ?
C45 C44 H44 120.1 . . ?
K1 C45 H45 117.1 . . ?
K2 C45 K1 158.96(5) . . ?
K2 C45 H45 81.0 . . ?
C44 C45 K1 79.19(8) . . ?
C44 C45 K2 101.63(9) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 K1 74.18(8) . . ?
C46 C45 K2 87.53(9) . . ?
C46 C45 C44 119.24(13) . . ?
C46 C45 H45 120.4 . . ?
K1 C46 H46 116.0 . . ?
K2 C46 K1 148.14(6) . . ?
K2 C46 H46 88.9 . . ?
C45 C46 K1 82.25(8) . . ?
C45 C46 K2 67.60(8) . . ?
C45 C46 H46 119.9 . . ?
C45 C46 C47 120.23(13) . . ?
C47 C46 K1 72.41(7) . . ?
C47 C46 K2 113.58(9) . . ?
C47 C46 H46 119.9 . . ?
K1 C47 H47 112.7 . . ?
C42 C47 K1 75.66(7) . . ?
C42 C47 H47 118.8 . . ?
C46 C47 K1 82.88(8) . . ?
C46 C47 C42 122.46(13) . . ?
C46 C47 H47 118.8 . . ?
O2 C48 K2 101.92(6) . . ?
C49 C48 K2 98.22(7) . . ?
C49 C48 O2 113.50(9) . . ?
C53 C48 K2 67.96(6) . . ?
C53 C48 O2 120.11(10) . . ?
C53 C48 C49 126.24(10) . . ?
N3 C49 C50 127.52(10) . . ?
C48 C49 N3 117.65(10) . . ?
C48 C49 C50 114.70(10) . . ?
C49 C50 H50 118.8 . . ?
C51 C50 C49 122.38(11) . . ?
C51 C50 H50 118.8 . . ?
C50 C51 C52 119.32(10) . . ?
C50 C51 C61 121.43(10) . . ?
C52 C51 C61 119.22(10) . . ?
K2 C52 H52 105.1 . . ?
C51 C52 K2 95.93(7) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 K2 68.73(6) . . ?
C53 C52 C51 120.45(10) . . ?
C53 C52 H52 119.8 . . ?
C48 C53 K2 87.10(7) . . ?
C48 C53 C52 116.90(10) . . ?
C48 C53 C54 116.01(10) . . ?
C52 C53 K2 85.97(7) . . ?
C52 C53 C54 127.07(10) . . ?
C54 C53 K2 95.27(7) . . ?
C53 C54 K2 59.14(6) . . ?
C53 C54 C55 104.86(9) . . ?
C53 C54 C66 108.71(10) . . ?
C55 C54 K2 63.41(6) . . ?
C55 C54 C66 108.51(10) . . ?
C65 C54 K2 90.96(7) . . ?
C65 C54 C53 112.40(10) . . ?
C65 C54 C55 112.66(10) . . ?
C65 C54 C66 109.51(10) . . ?
C66 C54 K2 159.41(7) . . ?
C54 C55 K2 90.86(7) . . ?
C56 C55 K2 91.12(8) . . ?
C56 C55 C54 126.87(10) . . ?
C60 C55 K2 87.06(7) . . ?
C60 C55 C54 116.11(10) . . ?
C60 C55 C56 117.01(11) . . ?
K2 C56 H56 104.7 . . ?
C55 C56 K2 65.26(7) . . ?
C55 C56 H56 119.7 . . ?
C55 C56 C57 120.54(11) . . ?
C57 C56 K2 99.56(8) . . ?
C57 C56 H56 119.7 . . ?
C56 C57 C67 118.67(11) . . ?
C58 C57 C56 119.27(11) . . ?
C58 C57 C67 122.05(11) . . ?
C57 C58 H58 118.8 . . ?
C57 C58 C59 122.39(11) . . ?
C59 C58 H58 118.8 . . ?
C58 C59 N4 127.61(10) . . ?
C60 C59 N4 117.55(10) . . ?
C60 C59 C58 114.75(10) . . ?
O2 C60 K2 97.38(6) . . ?
O2 C60 C59 113.85(10) . . ?
C55 C60 K2 68.80(7) . . ?
C55 C60 O2 119.98(10) . . ?
C55 C60 C59 126.02(11) . . ?
C59 C60 K2 101.52(7) . . ?
C51 C61 C64 109.65(10) . . ?
C62 C61 C51 108.78(10) . . ?
C62 C61 C64 108.63(11) . . ?
C63 C61 C51 112.22(10) . . ?
C63 C61 C62 109.00(12) . . ?
C63 C61 C64 108.49(11) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C54 C65 H65A 109.5 . . ?
C54 C65 H65B 109.5 . . ?
C54 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C54 C66 H66A 109.5 . . ?
C54 C66 H66B 109.5 . . ?
C54 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C57 C67 C68 109.70(11) . . ?
C57 C67 C69 112.22(11) . . ?
C68 C67 C69 107.73(13) . . ?
C70 C67 C57 109.11(12) . . ?
C70 C67 C68 109.43(13) . . ?
C70 C67 C69 108.61(12) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Si3 C71 H71 106.2 . . ?
C72 C71 Si3 113.45(10) . . ?
C72 C71 H71 106.2 . . ?
C73 C71 Si3 114.44(9) . . ?
C73 C71 H71 106.2 . . ?
C73 C71 C72 109.68(12) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
Si3 C74 H74 105.7 . . ?
C75 C74 Si3 114.10(10) . . ?
C75 C74 H74 105.7 . . ?
C75 C74 C76 109.77(13) . . ?
C76 C74 Si3 114.91(10) . . ?
C76 C74 H74 105.7 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Si3 C77 H77 106.9 . . ?
C78 C77 Si3 114.09(10) . . ?
C78 C77 H77 106.9 . . ?
C79 C77 Si3 112.57(10) . . ?
C79 C77 H77 106.9 . . ?
C79 C77 C78 109.10(14) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
Si4 C80 H80 106.3 . . ?
C81 C80 Si4 113.79(9) . . ?
C81 C80 H80 106.3 . . ?
C81 C80 C82 109.99(11) . . ?
C82 C80 Si4 113.48(9) . . ?
C82 C80 H80 106.3 . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Si4 C83 H83 106.0 . . ?
C84 C83 Si4 116.99(10) . . ?
C84 C83 H83 106.0 . . ?
C85 C83 Si4 111.95(9) . . ?
C85 C83 H83 106.0 . . ?
C85 C83 C84 109.10(11) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
Si4 C86 H86 105.8 . . ?
C87 C86 Si4 114.44(9) . . ?
C87 C86 H86 105.8 . . ?
C87 C86 C88 110.80(11) . . ?
C88 C86 Si4 113.32(10) . . ?
C88 C86 H86 105.8 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
Al2 C89 K2 113.61(5) . . ?
C90 C89 K2 76.64(8) . . ?
C90 C89 Al2 123.68(10) . . ?
C90 C89 C94 114.71(12) . . ?
C94 C89 K2 77.44(8) . . ?
C94 C89 Al2 121.60(10) . . ?
K2 C90 H90 118.3 . . ?
C89 C90 K2 76.94(7) . . ?
C89 C90 H90 118.5 . . ?
C91 C90 K2 76.94(9) . . ?
C91 C90 C89 123.07(14) . . ?
C91 C90 H90 118.5 . . ?
K2 C91 H91 117.0 . . ?
C90 C91 K2 76.72(9) . . ?
C90 C91 H91 120.1 . . ?
C92 C91 K2 76.96(9) . . ?
C92 C91 C90 119.75(15) . . ?
C92 C91 H91 120.1 . . ?
K2 C92 H92 115.1 . . ?
C91 C92 K2 77.05(9) . . ?
C91 C92 H92 120.3 . . ?
C93 C92 K2 78.26(9) . . ?
C93 C92 C91 119.36(14) . . ?
C93 C92 H92 120.3 . . ?
K2 C93 H93 118.5 . . ?
C92 C93 K2 75.92(10) . . ?
C92 C93 H93 119.9 . . ?
C92 C93 C94 120.21(14) . . ?
C94 C93 K2 76.55(9) . . ?
C94 C93 H93 119.9 . . ?
K2 C94 H94 118.5 . . ?
C89 C94 K2 76.15(8) . . ?
C89 C94 H94 118.6 . . ?
C93 C94 K2 77.39(9) . . ?
C93 C94 C89 122.72(14) . . ?
C93 C94 H94 118.6 . . ?
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
K1 H 2.957(17) . ?
K1 H 2.957(17) 2_666 ?
K1 H32C 3.0458(19) 2_666 ?
K1 H40A 2.860(2) 2_666 ?
K1 C42 3.1560(11) . ?
K1 C42 3.1559(11) 2_666 ?
K1 C43 3.2945(12) 2_666 ?
K1 C43 3.2945(12) . ?
K1 C44 3.4457(13) 2_666 ?
K1 C44 3.4458(13) . ?
K1 C45 3.4250(14) . ?
K1 C45 3.4249(14) 2_666 ?
K1 C46 3.3256(14) . ?
K1 C46 3.3255(14) 2_666 ?
K1 C47 3.1947(12) 2_666 ?
K1 C47 3.1948(12) . ?
K2 C45 3.0395(14) . ?
K2 C46 3.2844(15) . ?
K2 C48 3.2837(12) . ?
K2 C52 3.2624(12) . ?
K2 C53 3.0477(12) . ?
K2 C55 3.1617(13) . ?
K2 C89 3.0755(12) . ?
K2 C90 3.0717(15) . ?
K2 C91 3.0745(16) . ?
K2 C92 3.0733(15) . ?
K2 C93 3.1023(17) . ?
K2 C94 3.0918(15) . ?
K3 HA 2.639(17) . ?
K3 HA 2.639(17) 2_665 ?
K3 H79A 2.718(2) 2_665 ?
Si1 N1 1.7392(10) . ?
Si1 C24 1.8999(13) . ?
Si1 C27 1.9094(12) . ?
Si1 C30 1.9073(12) . ?
Si2 N2 1.7421(10) . ?
Si2 C33 1.8994(14) . ?
Si2 C36 1.9151(13) . ?
Si2 C39 1.9034(13) . ?
Si3 N3 1.7446(10) . ?
Si3 C71 1.8956(13) . ?
Si3 C74 1.9062(13) . ?
Si3 C77 1.9083(14) . ?
Si4 N4 1.7476(10) . ?
Si4 C80 1.9044(12) . ?
Si4 C83 1.9041(13) . ?
Si4 C86 1.9095(13) . ?
Al1 H 1.552(16) . ?
Al1 O1 2.1509(8) . ?
Al1 N1 1.9735(10) . ?
Al1 N2 1.9769(10) . ?
Al1 C42 2.0329(12) . ?
Al2 HA 1.517(16) . ?
Al2 N3 1.9509(10) . ?
Al2 N4 1.9431(10) . ?
Al2 C89 2.0381(13) . ?
O1 C1 1.3920(13) . ?
O1 C13 1.3931(13) . ?
O2 C48 1.3909(13) . ?
O2 C60 1.3884(13) . ?
N1 C2 1.4047(14) . ?
N2 C12 1.4048(14) . ?
N3 C49 1.4038(14) . ?
N4 C59 1.4142(14) . ?
C1 C2 1.3915(15) . ?
C1 C6 1.3806(15) . ?
C2 C3 1.4019(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.3982(16) . ?
C4 C5 1.4046(17) . ?
C4 C14 1.5364(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.3955(16) . ?
C6 C7 1.5334(15) . ?
C7 C8 1.5330(16) . ?
C7 C18 1.5304(16) . ?
C7 C19 1.5418(17) . ?
C8 C9 1.3986(16) . ?
C8 C13 1.3784(15) . ?
C9 H9 0.9500 . ?
C9 C10 1.4001(17) . ?
C10 C11 1.3995(17) . ?
C10 C20 1.5407(17) . ?
C11 H11 0.9500 . ?
C11 C12 1.4021(17) . ?
C12 C13 1.3939(16) . ?
C14 C15 1.522(2) . ?
C14 C15A 1.568(7) . ?
C14 C16 1.563(2) . ?
C14 C16A 1.503(7) . ?
C14 C17 1.510(2) . ?
C14 C17A 1.518(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.434(7) . ?
C20 C21A 1.568(3) . ?
C20 C22 1.498(6) . ?
C20 C22A 1.501(3) . ?
C20 C23 1.634(7) . ?
C20 C23A 1.525(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.5336(19) . ?
C24 C26 1.5385(17) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.5409(19) . ?
C27 C29 1.5321(18) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.5284(19) . ?
C30 C32 1.5324(19) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.5363(18) . ?
C33 C35 1.531(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 1.0000 . ?
C36 C37 1.5359(19) . ?
C36 C38 1.5387(18) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.536(2) . ?
C39 C41 1.529(2) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.4087(17) . ?
C42 C47 1.4081(17) . ?
C43 H43 0.9500 . ?
C43 C44 1.3909(18) . ?
C44 H44 0.9500 . ?
C44 C45 1.388(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.383(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.401(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.3876(16) . ?
C48 C53 1.3861(15) . ?
C49 C50 1.4081(16) . ?
C50 H50 0.9500 . ?
C50 C51 1.3985(16) . ?
C51 C52 1.4066(16) . ?
C51 C61 1.5360(16) . ?
C52 H52 0.9500 . ?
C52 C53 1.3979(16) . ?
C53 C54 1.5333(15) . ?
C54 C55 1.5350(16) . ?
C54 C65 1.5292(15) . ?
C54 C66 1.5432(18) . ?
C55 C56 1.3951(16) . ?
C55 C60 1.3869(15) . ?
C56 H56 0.9500 . ?
C56 C57 1.4075(17) . ?
C57 C58 1.3984(16) . ?
C57 C67 1.5362(17) . ?
C58 H58 0.9500 . ?
C58 C59 1.4076(16) . ?
C59 C60 1.3909(16) . ?
C61 C62 1.5330(19) . ?
C61 C63 1.5287(18) . ?
C61 C64 1.5409(18) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.537(2) . ?
C67 C69 1.5373(19) . ?
C67 C70 1.534(2) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71 1.0000 . ?
C71 C72 1.5338(18) . ?
C71 C73 1.529(2) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74 1.0000 . ?
C74 C75 1.530(2) . ?
C74 C76 1.5341(18) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77 1.0000 . ?
C77 C78 1.534(2) . ?
C77 C79 1.531(2) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80 1.0000 . ?
C80 C81 1.5368(18) . ?
C80 C82 1.5394(18) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83 1.0000 . ?
C83 C84 1.5349(18) . ?
C83 C85 1.5323(18) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86 1.0000 . ?
C86 C87 1.5313(19) . ?
C86 C88 1.5378(18) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C90 1.4048(18) . ?
C89 C94 1.4090(18) . ?
C90 H90 0.9500 . ?
C90 C91 1.400(2) . ?
C91 H91 0.9500 . ?
C91 C92 1.382(3) . ?
C92 H92 0.9500 . ?
C92 C93 1.380(3) . ?
C93 H93 0.9500 . ?
C93 C94 1.397(2) . ?
C94 H94 0.9500 . ?
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 C42 C43 C44 70.12(11) . . . . ?
K1 C42 C47 C46 -71.68(12) . . . . ?
K1 C43 C44 C45 63.47(12) . . . . ?
K1 C44 C45 K2 158.56(6) . . . . ?
K1 C44 C45 C46 64.85(12) . . . . ?
K1 C45 C46 K2 169.49(4) . . . . ?
K1 C45 C46 C47 64.39(12) . . . . ?
K1 C46 C47 C42 67.95(11) . . . . ?
K2 C45 C46 K1 -169.49(4) . . . . ?
K2 C45 C46 C47 -105.10(12) . . . . ?
K2 C46 C47 K1 -146.49(7) . . . . ?
K2 C46 C47 C42 -78.54(13) . . . . ?
K2 C48 C49 N3 -108.41(9) . . . . ?
K2 C48 C49 C50 67.75(10) . . . . ?
K2 C48 C53 C52 -83.99(10) . . . . ?
K2 C48 C53 C54 94.46(9) . . . . ?
K2 C52 C53 C48 84.69(10) . . . . ?
K2 C52 C53 C54 -93.57(11) . . . . ?
K2 C53 C54 C55 45.73(8) . . . . ?
K2 C53 C54 C65 -76.98(9) . . . . ?
K2 C53 C54 C66 161.62(8) . . . . ?
K2 C54 C55 C56 -92.04(12) . . . . ?
K2 C54 C55 C60 87.15(10) . . . . ?
K2 C55 C56 C57 86.58(12) . . . . ?
K2 C55 C60 O2 86.29(10) . . . . ?
K2 C55 C60 C59 -89.01(12) . . . . ?
K2 C56 C57 C58 66.71(12) . . . . ?
K2 C56 C57 C67 -113.38(11) . . . . ?
K2 C89 C90 C91 64.67(14) . . . . ?
K2 C89 C94 C93 -64.81(13) . . . . ?
K2 C90 C91 C92 66.30(15) . . . . ?
K2 C91 C92 C93 68.35(14) . . . . ?
K2 C92 C93 C94 64.94(14) . . . . ?
K2 C93 C94 C89 64.20(12) . . . . ?
Si1 N1 C2 C1 -144.29(9) . . . . ?
Si1 N1 C2 C3 37.82(16) . . . . ?
Si2 N2 C12 C11 -34.60(17) . . . . ?
Si2 N2 C12 C13 146.70(9) . . . . ?
Si3 N3 C49 C48 -129.78(9) . . . . ?
Si3 N3 C49 C50 54.61(15) . . . . ?
Si4 N4 C59 C58 -57.91(15) . . . . ?
Si4 N4 C59 C60 125.60(10) . . . . ?
Al1 O1 C1 C2 -29.85(10) . . . . ?
Al1 O1 C1 C6 149.27(9) . . . . ?
Al1 O1 C13 C8 -150.24(9) . . . . ?
Al1 O1 C13 C12 29.39(10) . . . . ?
Al1 N1 C2 C1 34.44(12) . . . . ?
Al1 N1 C2 C3 -143.44(11) . . . . ?
Al1 N2 C12 C11 145.93(11) . . . . ?
Al1 N2 C12 C13 -32.77(12) . . . . ?
Al1 C42 C43 K1 88.85(7) . . . . ?
Al1 C42 C43 C44 158.97(10) . . . . ?
Al1 C42 C47 K1 -85.67(7) . . . . ?
Al1 C42 C47 C46 -157.35(10) . . . . ?
Al2 N3 C49 C48 43.01(12) . . . . ?
Al2 N3 C49 C50 -132.60(11) . . . . ?
Al2 N4 C59 C58 133.67(11) . . . . ?
Al2 N4 C59 C60 -42.82(12) . . . . ?
Al2 C89 C90 K2 109.66(8) . . . . ?
Al2 C89 C90 C91 174.33(12) . . . . ?
Al2 C89 C94 K2 -110.16(8) . . . . ?
Al2 C89 C94 C93 -174.97(11) . . . . ?
O1 C1 C2 N1 -0.69(14) . . . . ?
O1 C1 C2 C3 177.49(10) . . . . ?
O1 C1 C6 C5 -178.58(10) . . . . ?
O1 C1 C6 C7 5.49(16) . . . . ?
O2 C48 C49 N3 -1.53(15) . . . . ?
O2 C48 C49 C50 174.64(10) . . . . ?
O2 C48 C53 K2 -91.31(10) . . . . ?
O2 C48 C53 C52 -175.31(10) . . . . ?
O2 C48 C53 C54 3.14(16) . . . . ?
N1 Si1 C24 C25 -73.87(11) . . . . ?
N1 Si1 C24 C26 161.21(10) . . . . ?
N1 C2 C3 C4 179.97(12) . . . . ?
N2 Si2 C33 C34 -160.90(11) . . . . ?
N2 Si2 C33 C35 72.69(11) . . . . ?
N2 C12 C13 O1 0.00(14) . . . . ?
N2 C12 C13 C8 179.61(11) . . . . ?
N3 Si3 C71 C72 -175.93(10) . . . . ?
N3 Si3 C71 C73 -49.04(11) . . . . ?
N3 C49 C50 C51 177.21(11) . . . . ?
N4 C59 C60 K2 104.93(9) . . . . ?
N4 C59 C60 O2 1.44(15) . . . . ?
N4 C59 C60 C55 176.98(11) . . . . ?
C1 O1 C13 C8 -32.27(14) . . . . ?
C1 O1 C13 C12 147.36(10) . . . . ?
C1 C2 C3 C4 2.06(17) . . . . ?
C1 C6 C7 C8 -37.22(14) . . . . ?
C1 C6 C7 C18 -161.90(10) . . . . ?
C1 C6 C7 C19 78.68(13) . . . . ?
C2 C1 C6 C5 0.40(18) . . . . ?
C2 C1 C6 C7 -175.53(11) . . . . ?
C2 C3 C4 C5 -1.46(19) . . . . ?
C2 C3 C4 C14 178.99(12) . . . . ?
C3 C4 C5 C6 0.16(19) . . . . ?
C3 C4 C14 C15 -5.0(2) . . . . ?
C3 C4 C14 C15A 63.8(7) . . . . ?
C3 C4 C14 C16 -122.44(15) . . . . ?
C3 C4 C14 C16A -53.6(8) . . . . ?
C3 C4 C14 C17 118.68(16) . . . . ?
C3 C4 C14 C17A 170.0(6) . . . . ?
C4 C5 C6 C1 0.36(18) . . . . ?
C4 C5 C6 C7 175.88(12) . . . . ?
C5 C4 C14 C15 175.40(15) . . . . ?
C5 C4 C14 C15A -115.8(7) . . . . ?
C5 C4 C14 C16 58.00(17) . . . . ?
C5 C4 C14 C16A 126.9(7) . . . . ?
C5 C4 C14 C17 -60.88(19) . . . . ?
C5 C4 C14 C17A -9.5(6) . . . . ?
C5 C6 C7 C8 147.32(12) . . . . ?
C5 C6 C7 C18 22.65(17) . . . . ?
C5 C6 C7 C19 -96.78(14) . . . . ?
C6 C1 C2 N1 -179.76(11) . . . . ?
C6 C1 C2 C3 -1.57(17) . . . . ?
C6 C7 C8 C9 -148.36(11) . . . . ?
C6 C7 C8 C13 36.04(14) . . . . ?
C7 C8 C9 C10 -177.14(11) . . . . ?
C7 C8 C13 O1 -3.02(16) . . . . ?
C7 C8 C13 C12 177.41(11) . . . . ?
C8 C9 C10 C11 -0.47(19) . . . . ?
C8 C9 C10 C20 177.58(12) . . . . ?
C9 C8 C13 O1 -179.05(10) . . . . ?
C9 C8 C13 C12 1.38(18) . . . . ?
C9 C10 C11 C12 2.8(2) . . . . ?
C9 C10 C20 C21 123.7(5) . . . . ?
C9 C10 C20 C21A 52.6(2) . . . . ?
C9 C10 C20 C22 -5.2(5) . . . . ?
C9 C10 C20 C22A -66.0(2) . . . . ?
C9 C10 C20 C23 -119.2(3) . . . . ?
C9 C10 C20 C23A 170.19(19) . . . . ?
C10 C11 C12 N2 178.48(12) . . . . ?
C10 C11 C12 C13 -2.80(18) . . . . ?
C11 C10 C20 C21 -58.3(5) . . . . ?
C11 C10 C20 C21A -129.36(18) . . . . ?
C11 C10 C20 C22 172.9(5) . . . . ?
C11 C10 C20 C22A 112.08(19) . . . . ?
C11 C10 C20 C23 58.9(4) . . . . ?
C11 C10 C20 C23A -11.8(2) . . . . ?
C11 C12 C13 O1 -178.89(10) . . . . ?
C11 C12 C13 C8 0.72(18) . . . . ?
C13 O1 C1 C2 -148.19(10) . . . . ?
C13 O1 C1 C6 30.93(14) . . . . ?
C13 C8 C9 C10 -1.48(17) . . . . ?
C14 C4 C5 C6 179.72(12) . . . . ?
C18 C7 C8 C9 -23.76(16) . . . . ?
C18 C7 C8 C13 160.63(10) . . . . ?
C19 C7 C8 C9 95.94(14) . . . . ?
C19 C7 C8 C13 -79.67(12) . . . . ?
C20 C10 C11 C12 -175.28(12) . . . . ?
C24 Si1 N1 Al1 -27.53(9) . . . . ?
C24 Si1 N1 C2 150.83(9) . . . . ?
C27 Si1 N1 Al1 -149.65(7) . . . . ?
C27 Si1 N1 C2 28.70(10) . . . . ?
C27 Si1 C24 C25 47.22(11) . . . . ?
C27 Si1 C24 C26 -77.69(11) . . . . ?
C30 Si1 N1 Al1 88.51(9) . . . . ?
C30 Si1 N1 C2 -93.13(9) . . . . ?
C30 Si1 C24 C25 163.26(10) . . . . ?
C30 Si1 C24 C26 38.35(11) . . . . ?
C33 Si2 N2 Al1 29.49(9) . . . . ?
C33 Si2 N2 C12 -149.85(9) . . . . ?
C36 Si2 N2 Al1 152.35(8) . . . . ?
C36 Si2 N2 C12 -26.99(11) . . . . ?
C36 Si2 C33 C34 76.28(13) . . . . ?
C36 Si2 C33 C35 -50.13(12) . . . . ?
C39 Si2 N2 Al1 -87.32(9) . . . . ?
C39 Si2 N2 C12 93.34(10) . . . . ?
C39 Si2 C33 C34 -39.09(13) . . . . ?
C39 Si2 C33 C35 -165.50(11) . . . . ?
C42 C43 C44 K1 -63.97(11) . . . . ?
C42 C43 C44 C45 -0.50(19) . . . . ?
C43 C42 C47 K1 76.72(9) . . . . ?
C43 C42 C47 C46 5.04(17) . . . . ?
C43 C44 C45 K1 -60.66(11) . . . . ?
C43 C44 C45 K2 97.90(12) . . . . ?
C43 C44 C45 C46 4.2(2) . . . . ?
C44 C45 C46 K1 -67.54(12) . . . . ?
C44 C45 C46 K2 101.95(13) . . . . ?
C44 C45 C46 C47 -3.1(2) . . . . ?
C45 C46 C47 K1 -69.61(12) . . . . ?
C45 C46 C47 C42 -1.7(2) . . . . ?
C47 C42 C43 K1 -74.11(9) . . . . ?
C47 C42 C43 C44 -3.99(17) . . . . ?
C48 O2 C60 K2 28.62(9) . . . . ?
C48 O2 C60 C55 -41.12(14) . . . . ?
C48 O2 C60 C59 134.72(10) . . . . ?
C48 C49 C50 C51 1.49(17) . . . . ?
C48 C53 C54 K2 -89.35(9) . . . . ?
C48 C53 C54 C55 -43.61(13) . . . . ?
C48 C53 C54 C65 -166.33(10) . . . . ?
C48 C53 C54 C66 72.27(13) . . . . ?
C49 C48 C53 K2 83.94(12) . . . . ?
C49 C48 C53 C52 -0.05(18) . . . . ?
C49 C48 C53 C54 178.40(11) . . . . ?
C49 C50 C51 C52 -1.17(18) . . . . ?
C49 C50 C51 C61 -178.92(11) . . . . ?
C50 C51 C52 K2 -68.63(11) . . . . ?
C50 C51 C52 C53 0.14(18) . . . . ?
C50 C51 C61 C62 114.71(13) . . . . ?
C50 C51 C61 C63 -5.98(17) . . . . ?
C50 C51 C61 C64 -126.62(12) . . . . ?
C51 C52 C53 K2 -84.24(11) . . . . ?
C51 C52 C53 C48 0.45(17) . . . . ?
C51 C52 C53 C54 -177.81(11) . . . . ?
C52 C51 C61 C62 -63.03(15) . . . . ?
C52 C51 C61 C63 176.27(12) . . . . ?
C52 C51 C61 C64 55.63(15) . . . . ?
C52 C53 C54 K2 88.92(12) . . . . ?
C52 C53 C54 C55 134.66(12) . . . . ?
C52 C53 C54 C65 11.94(17) . . . . ?
C52 C53 C54 C66 -109.46(13) . . . . ?
C53 C48 C49 N3 -177.05(11) . . . . ?
C53 C48 C49 C50 -0.89(17) . . . . ?
C53 C54 C55 K2 -43.43(8) . . . . ?
C53 C54 C55 C56 -135.47(12) . . . . ?
C53 C54 C55 C60 43.72(13) . . . . ?
C54 C55 C56 K2 91.91(12) . . . . ?
C54 C55 C56 C57 178.49(12) . . . . ?
C54 C55 C60 K2 -89.51(9) . . . . ?
C54 C55 C60 O2 -3.23(16) . . . . ?
C54 C55 C60 C59 -178.52(11) . . . . ?
C55 C56 C57 C58 -0.12(19) . . . . ?
C55 C56 C57 C67 179.79(12) . . . . ?
C56 C55 C60 K2 89.75(10) . . . . ?
C56 C55 C60 O2 176.04(11) . . . . ?
C56 C55 C60 C59 0.74(18) . . . . ?
C56 C57 C58 C59 0.97(19) . . . . ?
C56 C57 C67 C68 58.13(17) . . . . ?
C56 C57 C67 C69 177.85(12) . . . . ?
C56 C57 C67 C70 -61.73(15) . . . . ?
C57 C58 C59 N4 -177.49(12) . . . . ?
C57 C58 C59 C60 -0.92(18) . . . . ?
C58 C57 C67 C68 -121.97(14) . . . . ?
C58 C57 C67 C69 -2.25(19) . . . . ?
C58 C57 C67 C70 118.17(14) . . . . ?
C58 C59 C60 K2 -72.01(10) . . . . ?
C58 C59 C60 O2 -175.50(10) . . . . ?
C58 C59 C60 C55 0.04(18) . . . . ?
C60 O2 C48 K2 -30.05(9) . . . . ?
C60 O2 C48 C49 -134.59(10) . . . . ?
C60 O2 C48 C53 41.24(14) . . . . ?
C60 C55 C56 K2 -87.27(10) . . . . ?
C60 C55 C56 C57 -0.69(18) . . . . ?
C61 C51 C52 K2 109.16(10) . . . . ?
C61 C51 C52 C53 177.93(11) . . . . ?
C65 C54 C55 K2 79.13(9) . . . . ?
C65 C54 C55 C56 -12.91(17) . . . . ?
C65 C54 C55 C60 166.27(11) . . . . ?
C66 C54 C55 K2 -159.45(8) . . . . ?
C66 C54 C55 C56 108.51(14) . . . . ?
C66 C54 C55 C60 -72.31(13) . . . . ?
C67 C57 C58 C59 -178.93(12) . . . . ?
C71 Si3 N3 Al2 -33.67(9) . . . . ?
C71 Si3 N3 C49 137.65(9) . . . . ?
C74 Si3 N3 Al2 -156.85(7) . . . . ?
C74 Si3 N3 C49 14.46(11) . . . . ?
C74 Si3 C71 C72 -54.57(11) . . . . ?
C74 Si3 C71 C73 72.31(11) . . . . ?
C77 Si3 N3 Al2 83.78(9) . . . . ?
C77 Si3 N3 C49 -104.91(10) . . . . ?
C77 Si3 C71 C72 62.25(11) . . . . ?
C77 Si3 C71 C73 -170.86(10) . . . . ?
C80 Si4 N4 Al2 -2.49(9) . . . . ?
C80 Si4 N4 C59 -167.87(8) . . . . ?
C83 Si4 N4 Al2 115.86(8) . . . . ?
C83 Si4 N4 C59 -49.52(10) . . . . ?
C86 Si4 N4 Al2 -125.42(7) . . . . ?
C86 Si4 N4 C59 69.20(9) . . . . ?
C89 C90 C91 K2 -64.67(13) . . . . ?
C89 C90 C91 C92 1.6(2) . . . . ?
C90 C89 C94 K2 68.71(10) . . . . ?
C90 C89 C94 C93 3.90(19) . . . . ?
C90 C91 C92 K2 -66.18(14) . . . . ?
C90 C91 C92 C93 2.2(2) . . . . ?
C91 C92 C93 K2 -67.70(14) . . . . ?
C91 C92 C93 C94 -2.8(2) . . . . ?
C92 C93 C94 K2 -64.61(15) . . . . ?
C92 C93 C94 C89 -0.4(2) . . . . ?
C94 C89 C90 K2 -69.19(10) . . . . ?
C94 C89 C90 C91 -4.5(2) . . . . ?
