# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-2
_database_code_depnum_ccdc_archive 'CCDC 2432683'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
Australia
;
_audit_update_record             
;
2025-03-20 deposited with the CCDC.	2025-05-12 downloaded from the CCDC.
;
_audit_creation_date             2025-03-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.06 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.41060(10)
_cell_length_b                   15.42140(10)
_cell_length_c                   24.1204(2)
_cell_angle_alpha                101.4380(10)
_cell_angle_beta                 105.3220(10)
_cell_angle_gamma                103.9550(10)
_cell_volume                     4816.58(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    74826
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      77.9290
_cell_measurement_theta_min      3.0630
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.835
_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_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18603
_reflns_number_total             20375
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.069
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_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
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-10
_database_code_depnum_ccdc_archive 'CCDC 2432692'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
Australia
;
_audit_update_record             
;
2025-03-20 deposited with the CCDC.	2025-05-12 downloaded from the CCDC.
;
_audit_creation_date             2025-03-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.06 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H94 Al K N2 O7 Si2, C5 H12'
_chemical_formula_sum            'C58 H106 Al K N2 O7 Si2'
_chemical_formula_weight         1065.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Al Si K'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.7297(3)
_cell_length_b                   22.5628(2)
_cell_length_c                   17.7034(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.568(2)
_cell_angle_gamma                90
_cell_volume                     6467.64(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18693
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      75.0150
_cell_measurement_theta_min      3.2220
_shelx_estimated_absorpt_T_max   0.969
_shelx_estimated_absorpt_T_min   0.799
_exptl_absorpt_coefficient_mu    1.566
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82003
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            58107
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.070
_diffrn_reflns_theta_min         3.239
_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 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  16.00   0.50    6.00    --  -46.57  22.00  39.00   50
  2  ω   -123.00 -36.00   0.50    6.00    --  -46.57 -22.00-126.00  174
  3  ω     35.00 109.00   0.50    6.00    --   46.57  22.00  39.00  148
  4  ω      1.00  51.00   0.50    6.00    --   46.57 -22.00-126.00  100
  5  ω     98.00 171.00   0.50   25.00    --  107.75  22.00  39.00  146
  6  ω     -2.00  23.00   0.50    6.00    --  -46.57  19.00-180.00   50
  7  ω    -86.00 -26.00   0.50    6.00    --  -46.57 125.00-180.00  120
  8  ω    -25.00  46.00   0.50    6.00    --   46.57 -19.00  90.00  142
  9  ω     42.00  87.00   0.50   25.00    --  107.75 -61.00   0.00   90
 10  ω     33.00  58.00   0.50   25.00    --  107.75 -30.00 -60.00   50
 11  ω     56.00 103.00   0.50   25.00    --  107.75 -95.00 150.00   94
 12  ω     32.00  59.00   0.50   25.00    --  107.75 -30.00-150.00   54
 13  ω     35.00  70.00   0.50   25.00    --  107.75 -45.00-150.00   70
 14  ω     41.00  69.00   0.50   25.00    --  107.75 -77.00   0.00   56
 15  ω     73.00  99.00   0.50   25.00    --  107.75 -77.00   0.00   52
 16  ω     38.00  70.00   0.50   25.00    --  107.75 -45.00-120.00   64
 17  ω     36.00  67.00   0.50   25.00    --  107.75 -45.00 -60.00   62
 18  ω     34.00  99.00   0.50   25.00    --  107.75 -95.00 120.00  130
 19  ω     69.00 107.00   0.50   25.00    --  107.75-125.00-120.00   76
 20  ω     32.00  57.00   0.50   25.00    --  107.75 -30.00-180.00   50
 21  ω     33.00  59.00   0.50   25.00    --  107.75 -30.00  90.00   52
 22  ω     32.00  57.00   0.50   25.00    --  107.75 -30.00-120.00   50
 23  ω     32.00  57.00   0.50   25.00    --  107.75 -30.00 120.00   50
 24  ω    113.00 166.00   0.50   25.00    --  107.75  45.00 120.00  106
 25  ω     47.00  73.00   0.50   25.00    --  107.75 -61.00  30.00   52
 26  ω     34.00  89.00   0.50   25.00    --  107.75 -61.00 120.00  110
 27  ω     40.00  66.00   0.50   25.00    --  107.75 -45.00   0.00   52
 28  ω     36.00  98.00   0.50   25.00    --  107.75 -95.00  90.00  124
 29  ω     41.00  68.00   0.50   25.00    --  107.75 -45.00 -90.00   54
 30  ω    100.00 132.00   0.50   25.00    --  107.75 125.00-150.00   64
 31  ω    139.00 165.00   0.50   25.00    --  107.75 125.00-150.00   52
 32  ω     41.00  73.00   0.50   25.00    --  107.75 -45.00 120.00   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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11095
_reflns_number_total             13622
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         13622
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      1.047
_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)+(0.0760P)²+2.7387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1598
_refine_special_details          ?
_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. Restrained distances
 C58-C57 = C57-C56 = C56-C55 = C55-C54
 1.53 with sigma of 0.008
 C54A-C55A = C55A-C56A = C56A-C57A = C58A-C57A
 1.53 with sigma of 0.008
 C26-C24 = C26A-C24A = C25-C24 = C25A-C24A
 1.53 with sigma of 0.008
 C61-C59 = C60-C59
 1.53 with sigma of 0.008
 C15-C14 = C16-C14 = C17-C14
 1.53 with sigma of 0.008
 C16A-C14 = C17A-C14 = C15A-C14
 1.53 with sigma of 0.008
 C54-C56 = C55-C57 = C56-C58
 2.5 with sigma of 0.008
 C54A-C56A = C55A-C57A = C56A-C58A
 2.5 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
C24A \\sim C25A \\sim C26A: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
C24 \\sim C25 \\sim C26: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
C14 \\sim C15 \\sim C15A \\sim C16 \\sim C16A \\sim C17 \\sim C17A: within 2A
with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
4. Others
 Sof(C54A)=Sof(H54D)=Sof(H54E)=Sof(H54F)=Sof(C55A)=Sof(H55C)=Sof(H55D)=
 Sof(C56A)=Sof(H56C)=Sof(H56D)=Sof(C57A)=Sof(H57C)=Sof(H57D)=Sof(C58A)=
 Sof(H58D)=Sof(H58E)=Sof(H58F)=1-FVAR(1)
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C56)=
 Sof(H56A)=Sof(H56B)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(C58)=Sof(H58A)=Sof(H58B)=
 Sof(H58C)=FVAR(1)
 Sof(C24A)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26A)=Sof(H26D)=
 Sof(H26E)=Sof(H26F)=1-FVAR(2)
 Sof(C24)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=Sof(H26A)=Sof(H26B)=
 Sof(H26C)=FVAR(2)
 Sof(C59)=Sof(H59)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C61)=Sof(H61A)=
 Sof(H61B)=Sof(H61C)=1-FVAR(3)
 Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32)=Sof(H32A)=
 Sof(H32B)=Sof(H32C)=FVAR(3)
 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(4)
 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(4)
5.a Ternary CH refined with riding coordinates:
 C27(H27), C30(H30), C33(H33), C36(H36), C39(H39), C59(H59)
5.b Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B), C46(H46A,
 H46B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B),
 C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C55(H55A,H55B), C55A(H55C,
 H55D), C56(H56A,H56B), C56A(H56C,H56D), C57(H57A,H57B), C57A(H57C,H57D)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C11(H11)
5.d 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), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C25(H25A,H25B,H25C), C25A(H25D,H25E,H25F), C26(H26A,H26B,H26C),
 C26A(H26D,H26E,H26F), 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),
 C54(H54A,H54B,H54C), C54A(H54D,H54E,H54F), C58(H58A,H58B,H58C), C58A(H58D,H58E,
 H58F), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.42203(3) 0.74502(2) 0.44970(3) 0.05252(14) Uani 1 1 d . . . . .
H H 0.5547(15) 0.8121(11) 0.5033(15) 0.051(7) Uiso 1 1 d . . . . .
Si1 Si 0.60221(4) 0.83747(2) 0.71066(3) 0.04172(14) Uani 1 1 d . . . . .
Si2 Si 0.75764(4) 0.85995(3) 0.46493(4) 0.04618(15) Uani 1 1 d . . . . .
Al1 Al 0.63830(4) 0.81191(3) 0.57139(4) 0.04308(15) Uani 1 1 d . . . . .
O1 O 0.65603(9) 0.71063(6) 0.55669(8) 0.0410(3) Uani 1 1 d . . . . .
O2 O 0.43569(14) 0.70814(11) 0.29843(12) 0.0801(6) Uani 1 1 d . . . . .
O3 O 0.39542(13) 0.82391(10) 0.32635(13) 0.0776(6) Uani 1 1 d . . . . .
O4 O 0.31618(12) 0.84583(7) 0.44379(12) 0.0668(5) Uani 1 1 d . . . . .
O5 O 0.32361(12) 0.76000(8) 0.55826(11) 0.0655(5) Uani 1 1 d . . . . .
O6 O 0.36971(11) 0.64562(8) 0.52948(11) 0.0600(4) Uani 1 1 d . . . . .
O7 O 0.46047(12) 0.62684(8) 0.41873(11) 0.0637(5) Uani 1 1 d . . . . .
N1 N 0.61015(12) 0.77391(7) 0.65828(11) 0.0443(4) Uani 1 1 d . . . . .
N2 N 0.73327(11) 0.80541(7) 0.52579(10) 0.0422(4) Uani 1 1 d . . . . .
C1 C 0.63904(13) 0.67894(9) 0.61867(12) 0.0399(4) Uani 1 1 d . . . . .
C2 C 0.60939(13) 0.71424(9) 0.67050(12) 0.0404(4) Uani 1 1 d . . . . .
C3 C 0.58787(14) 0.68317(9) 0.73116(13) 0.0440(5) Uani 1 1 d . . . . .
H3 H 0.563517 0.704170 0.766205 0.053 Uiso 1 1 calc R U . . .
C4 C 0.60120(13) 0.62231(10) 0.74150(13) 0.0447(5) Uani 1 1 d . . . . .
C5 C 0.64060(14) 0.59158(9) 0.69241(13) 0.0451(5) Uani 1 1 d . . . . .
H5 H 0.652778 0.550656 0.701258 0.054 Uiso 1 1 calc R U . . .
C6 C 0.66229(13) 0.62046(9) 0.63038(13) 0.0420(4) Uani 1 1 d . . . . .
C7 C 0.71234(14) 0.59419(9) 0.57683(14) 0.0456(5) Uani 1 1 d . . . . .
C8 C 0.76849(14) 0.64395(9) 0.56001(12) 0.0430(4) Uani 1 1 d . . . . .
C9 C 0.84894(15) 0.63687(10) 0.55250(14) 0.0496(5) Uani 1 1 d . . . . .
H9 H 0.873632 0.598675 0.558645 0.059 Uiso 1 1 calc R U . . .
C10 C 0.89372(15) 0.68560(11) 0.53596(14) 0.0503(5) Uani 1 1 d . . . . .
C11 C 0.85721(15) 0.74152(10) 0.52770(14) 0.0482(5) Uani 1 1 d . . . . .
H11 H 0.888456 0.774361 0.517488 0.058 Uiso 1 1 calc R U . . .
C12 C 0.77613(14) 0.75143(9) 0.53384(13) 0.0435(4) Uani 1 1 d . . . . .
C13 C 0.73574(13) 0.70041(9) 0.54954(12) 0.0413(4) Uani 1 1 d . . . . .
C14 C 0.57412(14) 0.58925(10) 0.80693(14) 0.0527(5) Uani 1 1 d D U . . .
C15 C 0.5876(8) 0.6259(4) 0.8799(4) 0.069(2) Uani 0.406(9) 1 d D U P A 1
H15A H 0.551837 0.660985 0.869671 0.103 Uiso 0.406(9) 1 calc R U P A 1
H15B H 0.645447 0.638462 0.896081 0.103 Uiso 0.406(9) 1 calc R U P A 1
H15C H 0.574132 0.602315 0.921495 0.103 Uiso 0.406(9) 1 calc R U P A 1
C15A C 0.5444(5) 0.6331(3) 0.8630(4) 0.0704(16) Uani 0.594(9) 1 d D U P A 2
H15D H 0.532627 0.610866 0.906494 0.106 Uiso 0.594(9) 1 calc R U P A 2
H15E H 0.494237 0.653463 0.834192 0.106 Uiso 0.594(9) 1 calc R U P A 2
H15F H 0.587806 0.662338 0.883261 0.106 Uiso 0.594(9) 1 calc R U P A 2
C16 C 0.6229(6) 0.5294(4) 0.8263(6) 0.069(2) Uani 0.406(9) 1 d D U P A 1
H16A H 0.682210 0.537100 0.835093 0.104 Uiso 0.406(9) 1 calc R U P A 1
H16B H 0.605008 0.501924 0.782453 0.104 Uiso 0.406(9) 1 calc R U P A 1
H16C H 0.611986 0.511979 0.873367 0.104 Uiso 0.406(9) 1 calc R U P A 1
C16A C 0.6466(3) 0.5566(3) 0.8587(4) 0.0724(16) Uani 0.594(9) 1 d D U P A 2
H16D H 0.691677 0.584557 0.879061 0.109 Uiso 0.594(9) 1 calc R U P A 2
H16E H 0.665619 0.525774 0.828247 0.109 Uiso 0.594(9) 1 calc R U P A 2
H16F H 0.629457 0.538211 0.902274 0.109 Uiso 0.594(9) 1 calc R U P A 2
C17 C 0.4846(5) 0.5707(6) 0.7742(9) 0.071(3) Uani 0.406(9) 1 d D U P A 1
H17A H 0.467403 0.544865 0.811723 0.107 Uiso 0.406(9) 1 calc R U P A 1
H17B H 0.479271 0.549373 0.724985 0.107 Uiso 0.406(9) 1 calc R U P A 1
H17C H 0.449346 0.606058 0.764811 0.107 Uiso 0.406(9) 1 calc R U P A 1
C17A C 0.5013(4) 0.5494(3) 0.7724(6) 0.0637(17) Uani 0.594(9) 1 d D U P A 2
H17D H 0.482802 0.530056 0.814653 0.095 Uiso 0.594(9) 1 calc R U P A 2
H17E H 0.517864 0.519176 0.739615 0.095 Uiso 0.594(9) 1 calc R U P A 2
H17F H 0.456062 0.573115 0.740756 0.095 Uiso 0.594(9) 1 calc R U P A 2
C18 C 0.65310(16) 0.57610(10) 0.49882(15) 0.0530(5) Uani 1 1 d . . . . .
H18A H 0.620836 0.610652 0.475198 0.080 Uiso 1 1 calc R U . . .
H18B H 0.615694 0.545075 0.508099 0.080 Uiso 1 1 calc R U . . .
H18C H 0.685044 0.561059 0.463481 0.080 Uiso 1 1 calc R U . . .
C19 C 0.76205(16) 0.54003(10) 0.61358(17) 0.0563(6) Uani 1 1 d . . . . .
H19A H 0.790478 0.522962 0.576576 0.084 Uiso 1 1 calc R U . . .
H19B H 0.724699 0.510445 0.626497 0.084 Uiso 1 1 calc R U . . .
H19C H 0.802852 0.551973 0.661227 0.084 Uiso 1 1 calc R U . . .
C20 C 0.98270(17) 0.67637(13) 0.52764(18) 0.0630(7) Uani 1 1 d . . . . .
C21 C 0.9836(2) 0.62601(19) 0.4699(3) 0.1021(13) Uani 1 1 d . . . . .
H21A H 0.940663 0.632998 0.421699 0.153 Uiso 1 1 calc R U . . .
H21B H 0.973098 0.588248 0.492959 0.153 Uiso 1 1 calc R U . . .
H21C H 1.037730 0.624564 0.457974 0.153 Uiso 1 1 calc R U . . .
C22 C 1.0392(2) 0.6596(3) 0.6062(3) 0.1146(16) Uani 1 1 d . . . . .
H22A H 1.018231 0.623579 0.625641 0.172 Uiso 1 1 calc R U . . .
H22B H 1.040640 0.691970 0.643386 0.172 Uiso 1 1 calc R U . . .
H22C H 1.095002 0.652281 0.600265 0.172 Uiso 1 1 calc R U . . .
C23 C 1.0172(2) 0.73085(19) 0.4974(4) 0.1141(16) Uani 1 1 d . . . . .
H23A H 1.071766 0.721761 0.489458 0.171 Uiso 1 1 calc R U . . .
H23B H 1.022162 0.763036 0.535513 0.171 Uiso 1 1 calc R U . . .
H23C H 0.980027 0.743061 0.447791 0.171 Uiso 1 1 calc R U . . .
C24 C 0.6521(3) 0.88454(19) 0.6494(2) 0.0491(10) Uani 0.764(10) 1 d D U P B 1
C24A C 0.6277(8) 0.8901(6) 0.6261(14) 0.068(4) Uani 0.236(10) 1 d D U P B 2
C25 C 0.6111(5) 0.94360(16) 0.6216(3) 0.0749(16) Uani 0.764(10) 1 d D U P B 1
H25A H 0.551966 0.937316 0.598668 0.112 Uiso 0.764(10) 1 calc R U P B 1
H25B H 0.636329 0.960673 0.582227 0.112 Uiso 0.764(10) 1 calc R U P B 1
H25C H 0.618467 0.970817 0.665945 0.112 Uiso 0.764(10) 1 calc R U P B 1
C25A C 0.5595(11) 0.9337(6) 0.5869(13) 0.071(4) Uani 0.236(10) 1 d D U P B 2
H25D H 0.545601 0.959043 0.626723 0.106 Uiso 0.236(10) 1 calc R U P B 2
H25E H 0.510378 0.911554 0.559440 0.106 Uiso 0.236(10) 1 calc R U P B 2
H25F H 0.578958 0.958317 0.549564 0.106 Uiso 0.236(10) 1 calc R U P B 2
C26 C 0.7445(3) 0.8953(2) 0.6886(2) 0.0662(14) Uani 0.764(10) 1 d D U P B 1
H26A H 0.749702 0.920534 0.734588 0.099 Uiso 0.764(10) 1 calc R U P B 1
H26B H 0.770646 0.914806 0.651524 0.099 Uiso 0.764(10) 1 calc R U P B 1
H26C H 0.771839 0.857203 0.704540 0.099 Uiso 0.764(10) 1 calc R U P B 1
C26A C 0.7068(10) 0.9257(7) 0.6554(13) 0.077(5) Uani 0.236(10) 1 d D U P B 2
H26D H 0.713564 0.953176 0.614600 0.115 Uiso 0.236(10) 1 calc R U P B 2
H26E H 0.754125 0.898601 0.668483 0.115 Uiso 0.236(10) 1 calc R U P B 2
H26F H 0.703753 0.948106 0.701986 0.115 Uiso 0.236(10) 1 calc R U P B 2
C27 C 0.48948(16) 0.85590(12) 0.70280(15) 0.0564(6) Uani 1 1 d . . . . .
H27 H 0.463021 0.859393 0.645670 0.068 Uiso 1 1 calc R U . . .
C28 C 0.44346(17) 0.80604(14) 0.7322(2) 0.0700(7) Uani 1 1 d . . . . .
H28A H 0.449035 0.769292 0.704430 0.105 Uiso 1 1 calc R U . . .
H28B H 0.384888 0.816435 0.722641 0.105 Uiso 1 1 calc R U . . .
H28C H 0.466901 0.800396 0.788258 0.105 Uiso 1 1 calc R U . . .
C29 C 0.4729(2) 0.91456(14) 0.7384(2) 0.0798(9) Uani 1 1 d . . . . .
H29A H 0.491071 0.912000 0.795392 0.120 Uiso 1 1 calc R U . . .
H29B H 0.413580 0.923205 0.722710 0.120 Uiso 1 1 calc R U . . .
H29C H 0.503255 0.946271 0.719933 0.120 Uiso 1 1 calc R U . . .
C30 C 0.65285(16) 0.82871(11) 0.82067(16) 0.0456(6) Uani 0.888(4) 1 d . . P B 1
H30 H 0.610885 0.808703 0.843359 0.055 Uiso 0.888(4) 1 calc R U P B 1
C31 C 0.6713(2) 0.88844(13) 0.86274(17) 0.0592(8) Uani 0.888(4) 1 d . . P B 1
H31A H 0.713891 0.909367 0.843968 0.089 Uiso 0.888(4) 1 calc R U P B 1
H31B H 0.690918 0.881727 0.919063 0.089 Uiso 0.888(4) 1 calc R U P B 1
H31C H 0.620839 0.912418 0.852073 0.089 Uiso 0.888(4) 1 calc R U P B 1
C32 C 0.72986(18) 0.78941(13) 0.84115(18) 0.0580(8) Uani 0.888(4) 1 d . . P B 1
H32A H 0.746311 0.782823 0.897666 0.087 Uiso 0.888(4) 1 calc R U P B 1
H32B H 0.774942 0.808991 0.824636 0.087 Uiso 0.888(4) 1 calc R U P B 1
H32C H 0.717628 0.751263 0.814262 0.087 Uiso 0.888(4) 1 calc R U P B 1
C33 C 0.66260(18) 0.90836(12) 0.43292(16) 0.0598(6) Uani 1 1 d . . . . .
H33 H 0.638957 0.910358 0.479424 0.072 Uiso 1 1 calc R U . . .
C34 C 0.5935(2) 0.88215(17) 0.36800(19) 0.0811(9) Uani 1 1 d . . . . .
H34A H 0.609779 0.883394 0.318561 0.122 Uiso 1 1 calc R U . . .
H34B H 0.542909 0.905287 0.363101 0.122 Uiso 1 1 calc R U . . .
H34C H 0.583638 0.840963 0.380726 0.122 Uiso 1 1 calc R U . . .
C35 C 0.6776(2) 0.97355(13) 0.4139(2) 0.0836(9) Uani 1 1 d . . . . .
H35A H 0.717220 0.991501 0.458374 0.125 Uiso 1 1 calc R U . . .
H35B H 0.625304 0.995381 0.403668 0.125 Uiso 1 1 calc R U . . .
H35C H 0.699705 0.975160 0.367717 0.125 Uiso 1 1 calc R U . . .
C36 C 0.84440(17) 0.91066(11) 0.52195(16) 0.0563(6) Uani 1 1 d . . . . .
H36 H 0.815860 0.940660 0.547525 0.068 Uiso 1 1 calc R U . . .
C37 C 0.90688(19) 0.88106(14) 0.5889(2) 0.0760(8) Uani 1 1 d . . . . .
H37A H 0.944619 0.856583 0.567846 0.114 Uiso 1 1 calc R U . . .
H37B H 0.877775 0.856033 0.618542 0.114 Uiso 1 1 calc R U . . .
H37C H 0.938444 0.911510 0.623292 0.114 Uiso 1 1 calc R U . . .
C38 C 0.8897(3) 0.94702(17) 0.4725(2) 0.0934(12) Uani 1 1 d . . . . .
H38A H 0.927584 0.974834 0.506124 0.140 Uiso 1 1 calc R U . . .
H38B H 0.849361 0.969147 0.432753 0.140 Uiso 1 1 calc R U . . .
H38C H 0.921030 0.920354 0.446994 0.140 Uiso 1 1 calc R U . . .
C39 C 0.78809(19) 0.82543(12) 0.37720(15) 0.0605(6) Uani 1 1 d . . . . .
H39 H 0.846800 0.812237 0.396135 0.073 Uiso 1 1 calc R U . . .
C40 C 0.7375(2) 0.77036(14) 0.34363(17) 0.0793(9) Uani 1 1 d . . . . .
H40A H 0.744296 0.739877 0.384179 0.119 Uiso 1 1 calc R U . . .
H40B H 0.756941 0.754984 0.299622 0.119 Uiso 1 1 calc R U . . .
H40C H 0.679036 0.781102 0.325675 0.119 Uiso 1 1 calc R U . . .
C41 C 0.7852(2) 0.86934(15) 0.30976(17) 0.0797(9) Uani 1 1 d . . . . .
H41A H 0.727866 0.881323 0.286951 0.120 Uiso 1 1 calc R U . . .
H41B H 0.807410 0.850221 0.269700 0.120 Uiso 1 1 calc R U . . .
H41C H 0.818372 0.904387 0.329798 0.120 Uiso 1 1 calc R U . . .
C42 C 0.4489(3) 0.7562(2) 0.2509(2) 0.0964(12) Uani 1 1 d . . . . .
H42A H 0.444842 0.742004 0.197146 0.116 Uiso 1 1 calc R U . . .
H42B H 0.504850 0.772786 0.271892 0.116 Uiso 1 1 calc R U . . .
C43 C 0.3860(3) 0.8029(2) 0.2495(2) 0.1002(13) Uani 1 1 d . . . . .
H43A H 0.393599 0.835795 0.214998 0.120 Uiso 1 1 calc R U . . .
H43B H 0.329904 0.786355 0.229210 0.120 Uiso 1 1 calc R U . . .
C44 C 0.3498(2) 0.87646(16) 0.3295(3) 0.0964(13) Uani 1 1 d . . . . .
H44A H 0.291271 0.870528 0.301376 0.116 Uiso 1 1 calc R U . . .
H44B H 0.372304 0.909436 0.304242 0.116 Uiso 1 1 calc R U . . .
C45 C 0.3558(2) 0.89111(13) 0.4123(3) 0.0932(12) Uani 1 1 d . . . . .
H45A H 0.414511 0.893940 0.441545 0.112 Uiso 1 1 calc R U . . .
H45B H 0.328908 0.929686 0.416043 0.112 Uiso 1 1 calc R U . . .
C46 C 0.3028(2) 0.85940(14) 0.5190(2) 0.0862(11) Uani 1 1 d . . . . .
H46A H 0.265159 0.893762 0.514773 0.103 Uiso 1 1 calc R U . . .
H46B H 0.355919 0.869673 0.556057 0.103 Uiso 1 1 calc R U . . .
C47 C 0.2662(2) 0.80705(15) 0.54751(19) 0.0811(9) Uani 1 1 d . . . . .
H47A H 0.252703 0.816474 0.597515 0.097 Uiso 1 1 calc R U . . .
H47B H 0.214557 0.795502 0.509134 0.097 Uiso 1 1 calc R U . . .
C48 C 0.2941(2) 0.70882(15) 0.59022(18) 0.0726(8) Uani 1 1 d . . . . .
H48A H 0.242815 0.694268 0.553910 0.087 Uiso 1 1 calc R U . . .
H48B H 0.281537 0.719001 0.640395 0.087 Uiso 1 1 calc R U . . .
C49 C 0.3582(2) 0.66239(14) 0.60272(17) 0.0698(7) Uani 1 1 d . . . . .
H49A H 0.410645 0.677714 0.636367 0.084 Uiso 1 1 calc R U . . .
H49B H 0.340795 0.627702 0.628878 0.084 Uiso 1 1 calc R U . . .
C50 C 0.42662(18) 0.59822(11) 0.5348(2) 0.0702(8) Uani 1 1 d . . . . .
H50A H 0.409513 0.564299 0.562558 0.084 Uiso 1 1 calc R U . . .
H50B H 0.482359 0.611011 0.564255 0.084 Uiso 1 1 calc R U . . .
C51 C 0.42820(18) 0.58030(12) 0.4543(2) 0.0726(8) Uani 1 1 d . . . . .
H51A H 0.462844 0.544483 0.456258 0.087 Uiso 1 1 calc R U . . .
H51B H 0.371565 0.570804 0.423598 0.087 Uiso 1 1 calc R U . . .
C52 C 0.4675(2) 0.61153(17) 0.3423(2) 0.0867(11) Uani 1 1 d . . . . .
H52A H 0.413195 0.598408 0.309810 0.104 Uiso 1 1 calc R U . . .
H52B H 0.507251 0.578566 0.345539 0.104 Uiso 1 1 calc R U . . .
C53 C 0.4962(2) 0.6641(2) 0.3065(2) 0.0939(11) Uani 1 1 d . . . . .
H53A H 0.549252 0.678444 0.340067 0.113 Uiso 1 1 calc R U . . .
H53B H 0.504841 0.653635 0.254788 0.113 Uiso 1 1 calc R U . . .
C54 C 0.6426(5) 0.5969(4) 0.1728(4) 0.130(3) Uiso 0.655(9) 1 d D U P C 1
H54A H 0.662946 0.576102 0.132733 0.195 Uiso 0.655(9) 1 calc R U P C 1
H54B H 0.627247 0.637516 0.155540 0.195 Uiso 0.655(9) 1 calc R U P C 1
H54C H 0.594248 0.576108 0.181394 0.195 Uiso 0.655(9) 1 calc R U P C 1
C54A C 0.6710(13) 0.6231(8) 0.2030(12) 0.151(7) Uiso 0.345(9) 1 d D . P C 2
H54D H 0.632243 0.620255 0.151454 0.226 Uiso 0.345(9) 1 calc R U P C 2
H54E H 0.725114 0.635825 0.197251 0.226 Uiso 0.345(9) 1 calc R U P C 2
H54F H 0.650328 0.652078 0.234828 0.226 Uiso 0.345(9) 1 calc R U P C 2
C55 C 0.7107(5) 0.5984(3) 0.2492(4) 0.126(3) Uiso 0.655(9) 1 d D U P C 1
H55A H 0.762999 0.611847 0.238259 0.151 Uiso 0.655(9) 1 calc R U P C 1
H55B H 0.695525 0.627168 0.285435 0.151 Uiso 0.655(9) 1 calc R U P C 1
C55A C 0.6790(15) 0.5631(9) 0.2427(14) 0.212(11) Uiso 0.345(9) 1 d D . P C 2
H55C H 0.684007 0.531813 0.204903 0.255 Uiso 0.345(9) 1 calc R U P C 2
H55D H 0.628995 0.554853 0.261210 0.255 Uiso 0.345(9) 1 calc R U P C 2
C56 C 0.7235(4) 0.5379(3) 0.2874(3) 0.0960(19) Uiso 0.655(9) 1 d D U P C 1
H56A H 0.674120 0.527630 0.306030 0.115 Uiso 0.655(9) 1 calc R U P C 1
H56B H 0.728569 0.508069 0.247876 0.115 Uiso 0.655(9) 1 calc R U P C 1
C56A C 0.7551(13) 0.5624(8) 0.3116(12) 0.173(8) Uiso 0.345(9) 1 d D . P C 2
H56C H 0.751087 0.591859 0.351936 0.208 Uiso 0.345(9) 1 calc R U P C 2
H56D H 0.806701 0.568855 0.295019 0.208 Uiso 0.345(9) 1 calc R U P C 2
C57 C 0.7981(4) 0.5343(3) 0.3546(4) 0.105(2) Uiso 0.655(9) 1 d D U P C 1
H57A H 0.797149 0.567538 0.390847 0.126 Uiso 0.655(9) 1 calc R U P C 1
H57B H 0.848264 0.538504 0.335005 0.126 Uiso 0.655(9) 1 calc R U P C 1
C57A C 0.7478(10) 0.4985(7) 0.3391(11) 0.154(7) Uiso 0.345(9) 1 d D . P C 2
H57C H 0.705639 0.495013 0.369309 0.185 Uiso 0.345(9) 1 calc R U P C 2
H57D H 0.734822 0.470362 0.294773 0.185 Uiso 0.345(9) 1 calc R U P C 2
C58 C 0.8021(6) 0.4757(3) 0.3987(5) 0.122(3) Uiso 0.655(9) 1 d D U P C 1
H58A H 0.811687 0.443194 0.365368 0.183 Uiso 0.655(9) 1 calc R U P C 1
H58B H 0.749840 0.469226 0.412886 0.183 Uiso 0.655(9) 1 calc R U P C 1
H58C H 0.847427 0.477247 0.446109 0.183 Uiso 0.655(9) 1 calc R U P C 1
C58A C 0.8351(12) 0.4890(11) 0.3907(14) 0.178(10) Uiso 0.345(9) 1 d D . P C 2
H58D H 0.870508 0.473219 0.358953 0.267 Uiso 0.345(9) 1 calc R U P C 2
H58E H 0.833163 0.460750 0.432250 0.267 Uiso 0.345(9) 1 calc R U P C 2
H58F H 0.857397 0.526835 0.413790 0.267 Uiso 0.345(9) 1 calc R U P C 2
C59 C 0.6851(12) 0.8436(9) 0.7867(13) 0.051(5) Uiso 0.112(4) 1 d D . P B 2
H59 H 0.698223 0.886713 0.794670 0.062 Uiso 0.112(4) 1 calc R U P B 2
C60 C 0.670(3) 0.8195(17) 0.8623(18) 0.093(11) Uiso 0.112(4) 1 d D . P B 2
H60A H 0.718234 0.826836 0.905514 0.139 Uiso 0.112(4) 1 calc R U P B 2
H60B H 0.659055 0.776808 0.857148 0.139 Uiso 0.112(4) 1 calc R U P B 2
H60C H 0.621553 0.839501 0.872950 0.139 Uiso 0.112(4) 1 calc R U P B 2
C61 C 0.7634(13) 0.8123(11) 0.7772(17) 0.067(7) Uiso 0.112(4) 1 d D . P B 2
H61A H 0.808817 0.819818 0.823329 0.101 Uiso 0.112(4) 1 calc R U P B 2
H61B H 0.778171 0.827451 0.730656 0.101 Uiso 0.112(4) 1 calc R U P B 2
H61C H 0.753274 0.769514 0.771648 0.101 Uiso 0.112(4) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.66(2) . ?
K1 O2 2.868(2) . ?
K1 O3 2.7652(19) . ?
K1 O4 2.8685(19) . ?
K1 O5 2.848(2) . ?
K1 O6 2.9004(18) . ?
K1 O7 2.8287(18) . ?
Si1 N1 1.7311(18) . ?
Si1 C24 1.860(5) . ?
Si1 C24A 2.04(2) . ?
Si1 C27 1.902(3) . ?
Si1 C30 1.929(3) . ?
Si1 C59 1.68(2) . ?
Si2 N2 1.7500(17) . ?
Si2 C33 1.895(3) . ?
Si2 C36 1.923(3) . ?
Si2 C39 1.917(3) . ?
Al1 H 1.60(3) . ?
Al1 O1 2.3274(15) . ?
Al1 N1 1.9203(19) . ?
Al1 N2 1.9604(19) . ?
Al1 C24 2.118(5) . ?
Al1 C24A 2.042(18) . ?
O1 C1 1.398(2) . ?
O1 C13 1.390(3) . ?
O2 C42 1.424(4) . ?
O2 C53 1.401(4) . ?
O3 C43 1.412(5) . ?
O3 C44 1.419(4) . ?
O4 C45 1.407(4) . ?
O4 C46 1.437(4) . ?
O5 C47 1.412(3) . ?
O5 C48 1.427(4) . ?
O6 C49 1.409(4) . ?
O6 C50 1.419(3) . ?
O7 C51 1.400(4) . ?
O7 C52 1.430(4) . ?
N1 C2 1.364(3) . ?
N2 C12 1.402(3) . ?
C1 C2 1.397(3) . ?
C1 C6 1.376(3) . ?
C2 C3 1.403(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(3) . ?
C4 C5 1.400(3) . ?
C4 C14 1.539(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(3) . ?
C6 C7 1.533(3) . ?
C7 C8 1.540(3) . ?
C7 C18 1.539(3) . ?
C7 C19 1.528(3) . ?
C8 C9 1.394(3) . ?
C8 C13 1.381(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.402(3) . ?
C10 C11 1.393(3) . ?
C10 C20 1.546(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.406(3) . ?
C12 C13 1.398(3) . ?
C14 C15 1.503(6) . ?
C14 C15A 1.568(5) . ?
C14 C16 1.570(6) . ?
C14 C16A 1.515(5) . ?
C14 C17 1.523(7) . ?
C14 C17A 1.514(5) . ?
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 1.531(4) . ?
C20 C22 1.520(5) . ?
C20 C23 1.512(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.523(5) . ?
C24 C26 1.546(5) . ?
C24A C25A 1.533(8) . ?
C24A C26A 1.524(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.526(4) . ?
C27 C29 1.521(4) . ?
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 1.533(4) . ?
C30 C32 1.530(4) . ?
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 1.529(4) . ?
C33 C35 1.543(4) . ?
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 1.523(4) . ?
C36 C38 1.532(4) . ?
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(4) . ?
C39 C41 1.543(4) . ?
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 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.483(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.480(6) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.477(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.476(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.488(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.480(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 C55 1.533(7) . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C54A C55A 1.515(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.515(6) . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C55A C56A 1.526(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.493(6) . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
C56A C57A 1.537(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.528(6) . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?
C57A C58A 1.529(8) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C59 H59 1.0000 . ?
C59 C60 1.527(8) . ?
C59 C61 1.534(8) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?

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 H 104.1(5) . . ?
O2 K1 O4 112.92(7) . . ?
O2 K1 O6 109.58(7) . . ?
O3 K1 H 82.5(6) . . ?
O3 K1 O2 58.94(7) . . ?
O3 K1 O4 59.03(7) . . ?
O3 K1 O5 116.80(7) . . ?
O3 K1 O6 150.92(6) . . ?
O3 K1 O7 116.94(7) . . ?
O4 K1 H 90.8(5) . . ?
O4 K1 O6 111.82(6) . . ?
O5 K1 H 105.3(5) . . ?
O5 K1 O2 149.32(6) . . ?
O5 K1 O4 58.27(6) . . ?
O5 K1 O6 57.77(6) . . ?
O6 K1 H 126.5(6) . . ?
O7 K1 H 113.3(5) . . ?
O7 K1 O2 58.00(6) . . ?
O7 K1 O4 155.34(6) . . ?
O7 K1 O5 116.16(6) . . ?
O7 K1 O6 58.45(6) . . ?
N1 Si1 C24 93.12(16) . . ?
N1 Si1 C24A 91.8(5) . . ?
N1 Si1 C27 110.50(11) . . ?
N1 Si1 C30 112.50(10) . . ?
C24 Si1 C27 114.53(17) . . ?
C24 Si1 C30 119.99(16) . . ?
C27 Si1 C24A 101.9(4) . . ?
C27 Si1 C30 105.78(11) . . ?
C59 Si1 N1 109.8(6) . . ?
C59 Si1 C24A 105.0(9) . . ?
C59 Si1 C27 130.2(6) . . ?
N2 Si2 C33 106.35(10) . . ?
N2 Si2 C36 110.93(10) . . ?
N2 Si2 C39 111.32(10) . . ?
C33 Si2 C36 106.26(12) . . ?
C33 Si2 C39 111.46(13) . . ?
C39 Si2 C36 110.35(12) . . ?
O1 Al1 H 91.8(9) . . ?
N1 Al1 H 105.2(9) . . ?
N1 Al1 O1 73.44(6) . . ?
N1 Al1 N2 133.15(8) . . ?
N1 Al1 C24 80.33(13) . . ?
N1 Al1 C24A 86.4(6) . . ?
N2 Al1 H 109.6(9) . . ?
N2 Al1 O1 75.00(6) . . ?
N2 Al1 C24 111.05(15) . . ?
N2 Al1 C24A 115.9(5) . . ?
C24 Al1 H 114.9(9) . . ?
C24 Al1 O1 146.79(12) . . ?
C24A Al1 H 101.0(10) . . ?
C24A Al1 O1 158.5(6) . . ?
C1 O1 Al1 110.96(11) . . ?
C13 O1 Al1 108.98(11) . . ?
C13 O1 C1 112.07(16) . . ?
C42 O2 K1 113.1(2) . . ?
C53 O2 K1 109.65(18) . . ?
C53 O2 C42 112.7(3) . . ?
C43 O3 K1 120.1(2) . . ?
C43 O3 C44 112.9(3) . . ?
C44 O3 K1 119.2(2) . . ?
C45 O4 K1 103.99(19) . . ?
C45 O4 C46 114.3(3) . . ?
C46 O4 K1 111.93(16) . . ?
C47 O5 K1 119.18(18) . . ?
C47 O5 C48 111.7(2) . . ?
C48 O5 K1 119.19(16) . . ?
C49 O6 K1 111.59(15) . . ?
C49 O6 C50 112.7(2) . . ?
C50 O6 K1 109.59(15) . . ?
C51 O7 K1 119.17(17) . . ?
C51 O7 C52 112.2(2) . . ?
C52 O7 K1 119.21(19) . . ?
Si1 N1 Al1 97.27(8) . . ?
C2 N1 Si1 136.70(15) . . ?
C2 N1 Al1 125.57(14) . . ?
Si2 N2 Al1 122.65(10) . . ?
C12 N2 Si2 118.75(14) . . ?
C12 N2 Al1 118.02(14) . . ?
C2 C1 O1 113.58(17) . . ?
C6 C1 O1 120.20(18) . . ?
C6 C1 C2 125.54(19) . . ?
N1 C2 C1 116.08(18) . . ?
N1 C2 C3 128.96(19) . . ?
C1 C2 C3 114.82(18) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 121.9(2) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 119.38(19) . . ?
C3 C4 C14 120.5(2) . . ?
C5 C4 C14 120.08(19) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.77(19) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 116.4(2) . . ?
C1 C6 C7 117.08(19) . . ?
C5 C6 C7 126.46(19) . . ?
C6 C7 C8 106.99(16) . . ?
C6 C7 C18 109.21(19) . . ?
C18 C7 C8 107.84(19) . . ?
C19 C7 C6 111.67(19) . . ?
C19 C7 C8 111.84(19) . . ?
C19 C7 C18 109.19(19) . . ?
C9 C8 C7 125.8(2) . . ?
C13 C8 C7 117.24(19) . . ?
C13 C8 C9 116.9(2) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(2) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C20 119.5(2) . . ?
C11 C10 C9 119.3(2) . . ?
C11 C10 C20 121.3(2) . . ?
C10 C11 H11 118.6 . . ?
C10 C11 C12 122.8(2) . . ?
C12 C11 H11 118.6 . . ?
N2 C12 C11 127.5(2) . . ?
C13 C12 N2 118.37(19) . . ?
C13 C12 C11 114.1(2) . . ?
O1 C13 C12 113.85(18) . . ?
C8 C13 O1 119.88(18) . . ?
C8 C13 C12 126.2(2) . . ?
C4 C14 C15A 111.8(3) . . ?
C4 C14 C16 110.2(3) . . ?
C15 C14 C4 111.8(4) . . ?
C15 C14 C16 109.2(5) . . ?
C15 C14 C17 113.5(7) . . ?
C16A C14 C4 110.4(3) . . ?
C16A C14 C15A 104.9(4) . . ?
C17 C14 C4 107.1(6) . . ?
C17 C14 C16 104.8(6) . . ?
C17A C14 C4 110.1(4) . . ?
C17A C14 C15A 106.2(4) . . ?
C17A C14 C16A 113.3(4) . . ?
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 . . ?
C21 C20 C10 109.6(2) . . ?
C22 C20 C10 109.8(2) . . ?
C22 C20 C21 108.5(3) . . ?
C23 C20 C10 112.7(2) . . ?
C23 C20 C21 107.3(3) . . ?
C23 C20 C22 108.8(3) . . ?
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 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 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 . . ?
Si1 C24 Al1 86.96(17) . . ?
C25 C24 Si1 117.1(3) . . ?
C25 C24 Al1 120.0(3) . . ?
C25 C24 C26 109.1(4) . . ?
C26 C24 Si1 111.9(3) . . ?
C26 C24 Al1 110.3(3) . . ?
Si1 C24A Al1 84.5(6) . . ?
C25A C24A Si1 115.9(11) . . ?
C25A C24A Al1 118.9(11) . . ?
C26A C24A Si1 112.4(12) . . ?
C26A C24A Al1 116.4(10) . . ?
C26A C24A C25A 107.5(13) . . ?
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 . . ?
C24A C25A H25D 109.5 . . ?
C24A C25A H25E 109.5 . . ?
C24A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 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 . . ?
C24A C26A H26D 109.5 . . ?
C24A C26A H26E 109.5 . . ?
C24A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
Si1 C27 H27 105.6 . . ?
C28 C27 Si1 112.95(17) . . ?
C28 C27 H27 105.6 . . ?
C29 C27 Si1 116.2(2) . . ?
C29 C27 H27 105.6 . . ?
C29 C27 C28 109.9(2) . . ?
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 106.1 . . ?
C31 C30 Si1 112.58(19) . . ?
C31 C30 H30 106.1 . . ?
C32 C30 Si1 115.37(19) . . ?
C32 C30 H30 106.1 . . ?
C32 C30 C31 109.9(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 . . ?
K1 C32 H32A 53.5 4_676 . ?
K1 C32 H32B 65.3 4_676 . ?
K1 C32 H32C 97.3 4_676 . ?
C30 C32 K1 152.57(19) . 4_676 ?
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 104.8 . . ?
C34 C33 Si2 114.9(2) . . ?
C34 C33 H33 104.8 . . ?
C34 C33 C35 109.8(3) . . ?
C35 C33 Si2 116.4(2) . . ?
C35 C33 H33 104.8 . . ?
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 104.9 . . ?
C37 C36 Si2 115.29(18) . . ?
C37 C36 H36 104.9 . . ?
C37 C36 C38 109.8(3) . . ?
C38 C36 Si2 115.8(2) . . ?
C38 C36 H36 104.9 . . ?
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 106.7 . . ?
C40 C39 Si2 114.2(2) . . ?
C40 C39 H39 106.7 . . ?
C40 C39 C41 108.2(2) . . ?
C41 C39 Si2 113.8(2) . . ?
C41 C39 H39 106.7 . . ?
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 . . ?
O2 C42 H42A 109.7 . . ?
O2 C42 H42B 109.7 . . ?
O2 C42 C43 109.6(3) . . ?
H42A C42 H42B 108.2 . . ?
C43 C42 H42A 109.7 . . ?
C43 C42 H42B 109.7 . . ?
O3 C43 C42 108.4(3) . . ?
O3 C43 H43A 110.0 . . ?
O3 C43 H43B 110.0 . . ?
C42 C43 H43A 110.0 . . ?
C42 C43 H43B 110.0 . . ?
H43A C43 H43B 108.4 . . ?
O3 C44 H44A 109.9 . . ?
O3 C44 H44B 109.9 . . ?
O3 C44 C45 108.8(3) . . ?
H44A C44 H44B 108.3 . . ?
C45 C44 H44A 109.9 . . ?
C45 C44 H44B 109.9 . . ?
O4 C45 C44 108.0(3) . . ?
O4 C45 H45A 110.1 . . ?
O4 C45 H45B 110.1 . . ?
C44 C45 H45A 110.1 . . ?
C44 C45 H45B 110.1 . . ?
H45A C45 H45B 108.4 . . ?
O4 C46 H46A 109.9 . . ?
O4 C46 H46B 109.9 . . ?
O4 C46 C47 108.7(2) . . ?
H46A C46 H46B 108.3 . . ?
C47 C46 H46A 109.9 . . ?
C47 C46 H46B 109.9 . . ?
O5 C47 C46 108.7(3) . . ?
O5 C47 H47A 110.0 . . ?
O5 C47 H47B 110.0 . . ?
C46 C47 H47A 110.0 . . ?
C46 C47 H47B 110.0 . . ?
H47A C47 H47B 108.3 . . ?
O5 C48 H48A 109.9 . . ?
O5 C48 H48B 109.9 . . ?
O5 C48 C49 108.8(2) . . ?
H48A C48 H48B 108.3 . . ?
C49 C48 H48A 109.9 . . ?
C49 C48 H48B 109.9 . . ?
O6 C49 C48 108.3(2) . . ?
O6 C49 H49A 110.0 . . ?
O6 C49 H49B 110.0 . . ?
C48 C49 H49A 110.0 . . ?
C48 C49 H49B 110.0 . . ?
H49A C49 H49B 108.4 . . ?
O6 C50 H50A 110.0 . . ?
O6 C50 H50B 110.0 . . ?
O6 C50 C51 108.3(2) . . ?
H50A C50 H50B 108.4 . . ?
C51 C50 H50A 110.0 . . ?
C51 C50 H50B 110.0 . . ?
O7 C51 C50 109.2(2) . . ?
O7 C51 H51A 109.8 . . ?
O7 C51 H51B 109.8 . . ?
C50 C51 H51A 109.8 . . ?
C50 C51 H51B 109.8 . . ?
H51A C51 H51B 108.3 . . ?
O7 C52 H52A 109.9 . . ?
O7 C52 H52B 109.9 . . ?
O7 C52 C53 108.9(3) . . ?
H52A C52 H52B 108.3 . . ?
C53 C52 H52A 109.9 . . ?
C53 C52 H52B 109.9 . . ?
O2 C53 C52 107.9(3) . . ?
O2 C53 H53A 110.1 . . ?
O2 C53 H53B 110.1 . . ?
C52 C53 H53A 110.1 . . ?
C52 C53 H53B 110.1 . . ?
H53A C53 H53B 108.4 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C55A C54A H54D 109.5 . . ?
C55A C54A H54E 109.5 . . ?
C55A C54A H54F 109.5 . . ?
C54 C55 H55A 109.4 . . ?
C54 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
C56 C55 C54 111.4(6) . . ?
C56 C55 H55A 109.4 . . ?
C56 C55 H55B 109.4 . . ?
C54A C55A H55C 109.7 . . ?
C54A C55A H55D 109.7 . . ?
C54A C55A C56A 109.8(15) . . ?
H55C C55A H55D 108.2 . . ?
C56A C55A H55C 109.7 . . ?
C56A C55A H55D 109.7 . . ?
C55 C56 H56A 108.9 . . ?
C55 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
C57 C56 C55 113.6(5) . . ?
C57 C56 H56A 108.9 . . ?
C57 C56 H56B 108.9 . . ?
C55A C56A H56C 112.1 . . ?
C55A C56A H56D 112.1 . . ?
C55A C56A C57A 98.4(13) . . ?
H56C C56A H56D 109.7 . . ?
C57A C56A H56C 112.1 . . ?
C57A C56A H56D 112.1 . . ?
C56 C57 H57A 109.2 . . ?
C56 C57 H57B 109.2 . . ?
C56 C57 C58 112.0(5) . . ?
H57A C57 H57B 107.9 . . ?
C58 C57 H57A 109.2 . . ?
C58 C57 H57B 109.2 . . ?
C56A C57A H57C 111.7 . . ?
C56A C57A H57D 111.7 . . ?
H57C C57A H57D 109.5 . . ?
C58A C57A C56A 100.4(13) . . ?
C58A C57A H57C 111.7 . . ?
C58A C57A H57D 111.7 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57A C58A H58D 109.5 . . ?
C57A C58A H58E 109.5 . . ?
C57A C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
Si1 C59 H59 107.5 . . ?
C60 C59 Si1 113(2) . . ?
C60 C59 H59 107.5 . . ?
C60 C59 C61 106(2) . . ?
C61 C59 Si1 115.5(17) . . ?
C61 C59 H59 107.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?

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 C42 C43 -51.1(3) . . . . ?
K1 O2 C53 C52 64.8(3) . . . . ?
K1 O3 C43 C42 -43.0(4) . . . . ?
K1 O3 C44 C45 24.4(3) . . . . ?
K1 O4 C45 C44 69.2(3) . . . . ?
K1 O4 C46 C47 -58.4(3) . . . . ?
K1 O5 C47 C46 -38.0(3) . . . . ?
K1 O5 C48 C49 36.7(3) . . . . ?
K1 O6 C49 C48 60.1(3) . . . . ?
K1 O6 C50 C51 -60.4(2) . . . . ?
K1 O7 C51 C50 -36.6(3) . . . . ?
K1 O7 C52 C53 29.9(3) . . . . ?
Si1 N1 C2 C1 -163.99(18) . . . . ?
Si1 N1 C2 C3 11.4(4) . . . . ?
Si1 C30 C32 K1 141.9(3) . . . 4_676 ?
Si2 N2 C12 C11 29.1(3) . . . . ?
Si2 N2 C12 C13 -150.62(16) . . . . ?
Al1 O1 C1 C2 4.9(2) . . . . ?
Al1 O1 C1 C6 -166.14(16) . . . . ?
Al1 O1 C13 C8 163.54(16) . . . . ?
Al1 O1 C13 C12 -14.8(2) . . . . ?
Al1 N1 C2 C1 6.2(3) . . . . ?
Al1 N1 C2 C3 -178.39(18) . . . . ?
Al1 N2 C12 C11 -159.41(19) . . . . ?
Al1 N2 C12 C13 20.8(3) . . . . ?
O1 C1 C2 N1 -7.0(3) . . . . ?
O1 C1 C2 C3 176.94(18) . . . . ?
O1 C1 C6 C5 -178.11(18) . . . . ?
O1 C1 C6 C7 4.4(3) . . . . ?
O2 C42 C43 O3 61.7(4) . . . . ?
O3 C44 C45 O4 -65.1(4) . . . . ?
O4 C46 C47 O5 63.7(3) . . . . ?
O5 C48 C49 O6 -64.3(3) . . . . ?
O6 C50 C51 O7 65.6(3) . . . . ?
O7 C52 C53 O2 -63.3(3) . . . . ?
N1 Si1 C24 Al1 11.53(14) . . . . ?
N1 Si1 C24 C25 133.9(3) . . . . ?
N1 Si1 C24 C26 -99.1(3) . . . . ?
N1 Si1 C59 C60 -96.5(19) . . . . ?
N1 Si1 C59 C61 25.2(19) . . . . ?
N1 C2 C3 C4 -170.9(2) . . . . ?
N2 Si2 C33 C34 -78.3(2) . . . . ?
N2 Si2 C33 C35 151.4(2) . . . . ?
N2 C12 C13 O1 -1.1(3) . . . . ?
N2 C12 C13 C8 -179.3(2) . . . . ?
C1 O1 C13 C8 40.3(2) . . . . ?
C1 O1 C13 C12 -137.97(18) . . . . ?
C1 C2 C3 C4 4.5(3) . . . . ?
C1 C6 C7 C8 35.0(3) . . . . ?
C1 C6 C7 C18 -81.5(2) . . . . ?
C1 C6 C7 C19 157.6(2) . . . . ?
C2 C1 C6 C5 12.0(3) . . . . ?
C2 C1 C6 C7 -165.5(2) . . . . ?
C2 C3 C4 C5 3.0(3) . . . . ?
C2 C3 C4 C14 -177.9(2) . . . . ?
C3 C4 C5 C6 -3.8(3) . . . . ?
C3 C4 C14 C15 -37.6(6) . . . . ?
C3 C4 C14 C15A -8.2(5) . . . . ?
C3 C4 C14 C16 -159.3(5) . . . . ?
C3 C4 C14 C16A -124.6(4) . . . . ?
C3 C4 C14 C17 87.3(6) . . . . ?
C3 C4 C14 C17A 109.6(4) . . . . ?
C4 C5 C6 C1 -3.2(3) . . . . ?
C4 C5 C6 C7 174.0(2) . . . . ?
C5 C4 C14 C15 141.5(6) . . . . ?
C5 C4 C14 C15A 170.9(4) . . . . ?
C5 C4 C14 C16 19.8(6) . . . . ?
C5 C4 C14 C16A 54.5(4) . . . . ?
C5 C4 C14 C17 -93.6(6) . . . . ?
C5 C4 C14 C17A -71.3(4) . . . . ?
C5 C6 C7 C8 -142.2(2) . . . . ?
C5 C6 C7 C18 101.3(3) . . . . ?
C5 C6 C7 C19 -19.5(3) . . . . ?
C6 C1 C2 N1 163.5(2) . . . . ?
C6 C1 C2 C3 -12.6(3) . . . . ?
C6 C7 C8 C9 143.4(2) . . . . ?
C6 C7 C8 C13 -38.3(3) . . . . ?
C7 C8 C9 C10 179.1(2) . . . . ?
C7 C8 C13 O1 1.9(3) . . . . ?
C7 C8 C13 C12 180.0(2) . . . . ?
C8 C9 C10 C11 0.5(4) . . . . ?
C8 C9 C10 C20 -179.8(2) . . . . ?
C9 C8 C13 O1 -179.60(19) . . . . ?
C9 C8 C13 C12 -1.5(3) . . . . ?
C9 C10 C11 C12 -1.2(4) . . . . ?
C9 C10 C20 C21 51.4(4) . . . . ?
C9 C10 C20 C22 -67.7(4) . . . . ?
C9 C10 C20 C23 170.9(3) . . . . ?
C10 C11 C12 N2 -179.3(2) . . . . ?
C10 C11 C12 C13 0.5(3) . . . . ?
C11 C10 C20 C21 -128.9(3) . . . . ?
C11 C10 C20 C22 112.0(3) . . . . ?
C11 C10 C20 C23 -9.4(4) . . . . ?
C11 C12 C13 O1 179.10(18) . . . . ?
C11 C12 C13 C8 0.9(3) . . . . ?
C13 O1 C1 C2 127.02(19) . . . . ?
C13 O1 C1 C6 -44.1(2) . . . . ?
C13 C8 C9 C10 0.7(3) . . . . ?
C14 C4 C5 C6 177.1(2) . . . . ?
C18 C7 C8 C9 -99.2(3) . . . . ?
C18 C7 C8 C13 79.1(2) . . . . ?
C19 C7 C8 C9 20.8(3) . . . . ?
C19 C7 C8 C13 -160.8(2) . . . . ?
C20 C10 C11 C12 179.1(2) . . . . ?
C24 Si1 N1 Al1 -12.82(16) . . . . ?
C24 Si1 N1 C2 159.1(3) . . . . ?
C24A Si1 N1 Al1 1.5(4) . . . . ?
C24A Si1 N1 C2 173.5(5) . . . . ?
C24A Si1 C59 C60 166.0(19) . . . . ?
C24A Si1 C59 C61 -72.3(18) . . . . ?
C27 Si1 N1 Al1 104.84(11) . . . . ?
C27 Si1 N1 C2 -83.2(2) . . . . ?
C27 Si1 C24 Al1 -102.70(16) . . . . ?
C27 Si1 C24 C25 19.7(4) . . . . ?
C27 Si1 C24 C26 146.6(3) . . . . ?
C27 Si1 C59 C60 46(2) . . . . ?
C27 Si1 C59 C61 167.4(13) . . . . ?
C30 Si1 N1 Al1 -137.19(11) . . . . ?
C30 Si1 N1 C2 34.8(3) . . . . ?
C30 Si1 C24 Al1 129.82(13) . . . . ?
C30 Si1 C24 C25 -107.8(3) . . . . ?
C30 Si1 C24 C26 19.2(4) . . . . ?
C31 C30 C32 K1 13.4(5) . . . 4_676 ?
C33 Si2 N2 Al1 -15.64(15) . . . . ?
C33 Si2 N2 C12 155.40(17) . . . . ?
C36 Si2 N2 Al1 99.49(14) . . . . ?
C36 Si2 N2 C12 -89.47(18) . . . . ?
C36 Si2 C33 C34 163.5(2) . . . . ?
C36 Si2 C33 C35 33.2(3) . . . . ?
C39 Si2 N2 Al1 -137.23(13) . . . . ?
C39 Si2 N2 C12 33.8(2) . . . . ?
C39 Si2 C33 C34 43.2(2) . . . . ?
C39 Si2 C33 C35 -87.1(2) . . . . ?
C42 O2 C53 C52 -168.3(3) . . . . ?
C43 O3 C44 C45 173.6(3) . . . . ?
C44 O3 C43 C42 168.1(3) . . . . ?
C45 O4 C46 C47 -176.2(3) . . . . ?
C46 O4 C45 C44 -168.5(3) . . . . ?
C47 O5 C48 C49 -177.8(2) . . . . ?
C48 O5 C47 C46 176.6(2) . . . . ?
C49 O6 C50 C51 174.7(2) . . . . ?
C50 O6 C49 C48 -176.2(2) . . . . ?
C51 O7 C52 C53 176.0(3) . . . . ?
C52 O7 C51 C50 177.2(2) . . . . ?
C53 O2 C42 C43 -176.1(3) . . . . ?
C54 C55 C56 C57 170.3(7) . . . . ?
C54A C55A C56A C57A -179.8(19) . . . . ?
C55 C56 C57 C58 171.9(7) . . . . ?
C55A C56A C57A C58A 163(2) . . . . ?
C59 Si1 N1 Al1 -105.1(8) . . . . ?
C59 Si1 N1 C2 66.9(8) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.430
_oxdiff_exptl_absorpt_empirical_full_min 0.689
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-3
_database_code_depnum_ccdc_archive 'CCDC 2432684'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
Australia
;
_audit_update_record             
;
2025-03-20 deposited with the CCDC.	2025-05-12 downloaded from the CCDC.
;
_audit_creation_date             2025-03-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.06 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H146 Al2 K2 N4 O2 Si4, C6 H6'
_chemical_formula_sum            'C94 H152 Al2 K2 N4 O2 Si4'
_chemical_formula_weight         1614.71
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.4566(3)
_cell_length_b                   18.6939(2)
_cell_length_c                   23.7291(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.2990(10)
_cell_angle_gamma                90
_cell_volume                     9510.91(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12285
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      77.7780
_cell_measurement_theta_min      3.3480
_shelx_estimated_absorpt_T_max   0.945
_shelx_estimated_absorpt_T_min   0.879
_exptl_absorpt_coefficient_mu    1.891
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57040
_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_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            30620
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.242
_diffrn_reflns_theta_min         3.136
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00  -6.00   0.50    6.00    --  -46.57 108.00  12.00  144
  2  ω     27.00  65.00   0.50    6.00    --   46.57-108.00 -83.00   76
  3  ω    105.00 131.00   0.50   16.00    --  107.75 108.00  12.00   52
  4  ω     46.00  94.00   0.50   16.00    --  107.75-108.00 -83.00   96
  5  ω     -8.00  19.00   0.50    6.00    --  -46.57  19.00   0.00   54
  6  ω     -7.00  29.00   0.50    6.00    --  -46.57  19.00 -90.00   72
  7  ω     -1.00  26.00   0.50    6.00    --  -46.57  19.00 -30.00   54
  8  ω    -22.00  26.00   0.50    6.00    --  -46.57  38.00 120.00   96
  9  ω     77.00 118.00   0.50    6.00    --   46.57  57.00  90.00   82
 10  ω     32.00  57.00   0.50   16.00    --  107.75 -30.00  90.00   50
 11  ω     38.00  73.00   0.50   16.00    --  107.75 -95.00 -30.00   70
 12  ω     34.00  92.00   0.50   16.00    --  107.75 -61.00 120.00  116
 13  ω     41.00  72.00   0.50   16.00    --  107.75 -45.00 150.00   62
 14  ω     45.00  71.00   0.50   16.00    --  107.75 -45.00-120.00   52
 15  ω     37.00  92.00   0.50   16.00    --  107.75 -61.00 -30.00  110
 16  ω     77.00 105.00   0.50   16.00    --  107.75 -95.00 -30.00   56
 17  ω     32.00  59.00   0.50   16.00    --  107.75 -30.00 -30.00   54
 18  ω     37.00  71.00   0.50   16.00    --  107.75 -45.00  60.00   68
 19  ω     35.00  60.00   0.50   16.00    --  107.75 -45.00   0.00   50
 20  ω     34.00  59.00   0.50   16.00    --  107.75 -30.00 120.00   50
 21  ω     34.00  59.00   0.50   16.00    --  107.75 -30.00 -60.00   50
 22  ω     32.00  57.00   0.50   16.00    --  107.75 -30.00   0.00   50
 23  ω     38.00 110.00   0.50   16.00    --  107.75-125.00   0.00  144
 24  ω     35.00  73.00   0.50   16.00    --  107.75 -45.00-180.00   76
 25  ω     32.00  57.00   0.50   16.00    --  107.75 -30.00  30.00   50
 26  ω     34.00  59.00   0.50   16.00    --  107.75 -30.00  60.00   50
;
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8025
_reflns_number_total             9803
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         9803
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      1.029
_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)+(0.0650P)²+16.2044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1444
_refine_special_details          ?
_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. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
3.a Ternary CH refined with riding coordinates:
 C24(H24), C27(H27), C30(H30), C33(H33), C36(H36), C39(H39)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C11(H11), C45(H45), C47(H47), C48(H48)
3.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), 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), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.56199(3) 0.50170(3) 0.41210(2) 0.02922(14) Uani 1 1 d . . . . .
Si1 Si 0.75496(3) 0.50515(3) 0.64336(2) 0.01548(13) Uani 1 1 d . . . . .
Si2 Si 0.56790(3) 0.76052(3) 0.61926(2) 0.01638(14) Uani 1 1 d . . . . .
Al1 Al 0.62314(3) 0.60369(3) 0.58666(2) 0.01185(13) Uani 1 1 d . . . . .
H H 0.6219(14) 0.5925(16) 0.6498(12) 0.023(7) Uiso 1 1 d . . . . .
O1 O 0.66583(7) 0.64840(8) 0.52029(6) 0.0139(3) Uani 1 1 d . . . . .
N1 N 0.69336(9) 0.53908(10) 0.58646(7) 0.0145(3) Uani 1 1 d . . . . .
N2 N 0.59119(8) 0.70293(9) 0.57173(7) 0.0134(3) Uani 1 1 d . . . . .
C1 C 0.68113(10) 0.58953(11) 0.49178(8) 0.0140(4) Uani 1 1 d . . . . .
C2 C 0.69501(10) 0.52945(11) 0.52848(8) 0.0135(4) Uani 1 1 d . . . . .
C3 C 0.70860(11) 0.46737(12) 0.50168(9) 0.0175(4) Uani 1 1 d . . . . .
H3 H 0.715810 0.423967 0.523490 0.021 Uiso 1 1 calc R U . . .
C4 C 0.71188(11) 0.46737(12) 0.44332(9) 0.0190(4) Uani 1 1 d . . . . .
C5 C 0.69829(11) 0.53050(13) 0.41000(9) 0.0200(5) Uani 1 1 d . . . . .
H5 H 0.700008 0.530634 0.370481 0.024 Uiso 1 1 calc R U . . .
C6 C 0.68221(11) 0.59340(13) 0.43420(9) 0.0182(4) Uani 1 1 d . . . . .
C7 C 0.66981(12) 0.66672(13) 0.40431(9) 0.0217(5) Uani 1 1 d . U . . .
C8 C 0.61811(11) 0.70177(12) 0.42506(9) 0.0185(4) Uani 1 1 d . . . . .
C9 C 0.56958(12) 0.74430(13) 0.39099(9) 0.0222(5) Uani 1 1 d . . . . .
H9 H 0.565893 0.752488 0.350583 0.027 Uiso 1 1 calc R U . . .
C10 C 0.52646(11) 0.77490(13) 0.41568(10) 0.0211(5) Uani 1 1 d . . . . .
C11 C 0.53221(11) 0.76285(12) 0.47575(9) 0.0176(4) Uani 1 1 d . . . . .
H11 H 0.502217 0.783301 0.491984 0.021 Uiso 1 1 calc R U . . .
C12 C 0.58046(10) 0.72192(11) 0.51220(8) 0.0139(4) Uani 1 1 d . . . . .
C13 C 0.62113(10) 0.69282(11) 0.48358(8) 0.0142(4) Uani 1 1 d . . . . .
C14 C 0.73626(13) 0.40134(13) 0.41878(11) 0.0255(5) Uani 1 1 d . . . . .
C15 C 0.7284(2) 0.33285(15) 0.45079(16) 0.0524(10) Uani 1 1 d . . . . .
H15A H 0.754410 0.335374 0.492003 0.079 Uiso 1 1 calc R U . . .
H15B H 0.741086 0.291695 0.431514 0.079 Uiso 1 1 calc R U . . .
H15C H 0.684552 0.327496 0.449420 0.079 Uiso 1 1 calc R U . . .
C16 C 0.80585(14) 0.41348(17) 0.42767(13) 0.0370(6) Uani 1 1 d . . . . .
H16A H 0.811490 0.457128 0.406955 0.056 Uiso 1 1 calc R U . . .
H16B H 0.823019 0.372574 0.411852 0.056 Uiso 1 1 calc R U . . .
H16C H 0.827604 0.418521 0.469896 0.056 Uiso 1 1 calc R U . . .
C17 C 0.70312(15) 0.39102(17) 0.35246(13) 0.0394(7) Uani 1 1 d . . . . .
H17A H 0.658320 0.384448 0.346188 0.059 Uiso 1 1 calc R U . . .
H17B H 0.720093 0.348718 0.338262 0.059 Uiso 1 1 calc R U . . .
H17C H 0.709862 0.433312 0.330732 0.059 Uiso 1 1 calc R U . . .
C18 C 0.65273(15) 0.66163(17) 0.33725(10) 0.0354(6) Uani 1 1 d . U . . .
H18A H 0.614269 0.633811 0.322244 0.053 Uiso 1 1 calc R U . . .
H18B H 0.686574 0.638001 0.326182 0.053 Uiso 1 1 calc R U . . .
H18C H 0.646376 0.709811 0.320231 0.053 Uiso 1 1 calc R U . . .
C19 C 0.72973(13) 0.71115(15) 0.42642(12) 0.0303(6) Uani 1 1 d . . . . .
H19A H 0.720445 0.761447 0.415729 0.045 Uiso 1 1 calc R U . . .
H19B H 0.760767 0.693505 0.408206 0.045 Uiso 1 1 calc R U . . .
H19C H 0.746235 0.706868 0.469425 0.045 Uiso 1 1 calc R U . . .
C20 C 0.47046(12) 0.81812(14) 0.37886(10) 0.0266(5) Uani 1 1 d . . . . .
C21 C 0.47536(17) 0.8356(2) 0.31730(14) 0.0586(12) Uani 1 1 d . . . . .
H21A H 0.513584 0.862978 0.321081 0.088 Uiso 1 1 calc R U . . .
H21B H 0.439120 0.864051 0.295581 0.088 Uiso 1 1 calc R U . . .
H21C H 0.476494 0.791095 0.295869 0.088 Uiso 1 1 calc R U . . .
C22 C 0.46500(15) 0.88861(15) 0.40958(14) 0.0382(7) Uani 1 1 d . . . . .
H22A H 0.457817 0.878628 0.447580 0.057 Uiso 1 1 calc R U . . .
H22B H 0.429994 0.916394 0.384694 0.057 Uiso 1 1 calc R U . . .
H22C H 0.503681 0.915990 0.416162 0.057 Uiso 1 1 calc R U . . .
C23 C 0.41113(13) 0.77402(16) 0.37130(13) 0.0364(6) Uani 1 1 d . . . . .
H23A H 0.414325 0.728942 0.351310 0.055 Uiso 1 1 calc R U . . .
H23B H 0.374953 0.801066 0.347596 0.055 Uiso 1 1 calc R U . . .
H23C H 0.406153 0.763817 0.410158 0.055 Uiso 1 1 calc R U . . .
C24 C 0.73959(12) 0.41407(13) 0.67161(10) 0.0242(5) Uani 1 1 d . . . . .
H24 H 0.776668 0.402913 0.706046 0.029 Uiso 1 1 calc R U . . .
C25 C 0.73259(17) 0.35141(14) 0.62858(12) 0.0373(7) Uani 1 1 d . . . . .
H25A H 0.694766 0.357990 0.595334 0.056 Uiso 1 1 calc R U . . .
H25B H 0.729513 0.306590 0.648963 0.056 Uiso 1 1 calc R U . . .
H25C H 0.768995 0.349525 0.613904 0.056 Uiso 1 1 calc R U . . .
C26 C 0.68320(14) 0.41561(16) 0.69544(12) 0.0345(6) Uani 1 1 d . . . . .
H26A H 0.689486 0.452493 0.726003 0.052 Uiso 1 1 calc R U . . .
H26B H 0.678627 0.368866 0.712377 0.052 Uiso 1 1 calc R U . . .
H26C H 0.645444 0.426472 0.663165 0.052 Uiso 1 1 calc R U . . .
C27 C 0.76879(12) 0.56800(14) 0.70874(9) 0.0243(5) Uani 1 1 d . . . . .
H27 H 0.726985 0.578106 0.713878 0.029 Uiso 1 1 calc R U . . .
C28 C 0.80934(14) 0.53740(16) 0.76749(10) 0.0331(6) Uani 1 1 d . . . . .
H28A H 0.788894 0.495235 0.777895 0.050 Uiso 1 1 calc R U . . .
H28B H 0.814978 0.573669 0.798459 0.050 Uiso 1 1 calc R U . . .
H28C H 0.850113 0.523701 0.763726 0.050 Uiso 1 1 calc R U . . .
C29 C 0.79558(18) 0.64007(16) 0.69774(13) 0.0450(8) Uani 1 1 d . . . . .
H29A H 0.838239 0.633321 0.695919 0.068 Uiso 1 1 calc R U . . .
H29B H 0.795969 0.673026 0.729971 0.068 Uiso 1 1 calc R U . . .
H29C H 0.769680 0.660062 0.660285 0.068 Uiso 1 1 calc R U . . .
C30 C 0.82709(12) 0.49508(15) 0.61721(11) 0.0272(5) Uani 1 1 d . . . . .
H30 H 0.817328 0.455332 0.587680 0.033 Uiso 1 1 calc R U . . .
C31 C 0.84375(14) 0.5598(2) 0.58493(14) 0.0426(7) Uani 1 1 d . . . . .
H31A H 0.806602 0.575636 0.553888 0.064 Uiso 1 1 calc R U . . .
H31B H 0.876345 0.546211 0.567203 0.064 Uiso 1 1 calc R U . . .
H31C H 0.858922 0.598864 0.613094 0.064 Uiso 1 1 calc R U . . .
C32 C 0.88528(14) 0.4709(2) 0.66615(14) 0.0473(8) Uani 1 1 d . . . . .
H32A H 0.897900 0.508561 0.696048 0.071 Uiso 1 1 calc R U . . .
H32B H 0.919297 0.461519 0.649143 0.071 Uiso 1 1 calc R U . . .
H32C H 0.875777 0.427080 0.684499 0.071 Uiso 1 1 calc R U . . .
C33 C 0.62236(14) 0.74389(14) 0.69641(10) 0.0279(5) Uani 1 1 d . . . . .
H33 H 0.630164 0.691157 0.699113 0.033 Uiso 1 1 calc R U . . .
C34 C 0.59725(18) 0.76279(18) 0.74840(12) 0.0427(7) Uani 1 1 d . . . . .
H34A H 0.587283 0.813919 0.747125 0.064 Uiso 1 1 calc R U . . .
H34B H 0.628995 0.751644 0.785715 0.064 Uiso 1 1 calc R U . . .
H34C H 0.559516 0.734831 0.745383 0.064 Uiso 1 1 calc R U . . .
C35 C 0.68599(15) 0.7788(2) 0.70553(13) 0.0474(8) Uani 1 1 d . . . . .
H35A H 0.702097 0.765916 0.672768 0.071 Uiso 1 1 calc R U . . .
H35B H 0.714965 0.761954 0.742748 0.071 Uiso 1 1 calc R U . . .
H35C H 0.681765 0.830877 0.706944 0.071 Uiso 1 1 calc R U . . .
C36 C 0.48565(13) 0.74301(15) 0.62344(12) 0.0306(6) Uani 1 1 d . . . . .
H36 H 0.483721 0.765722 0.661011 0.037 Uiso 1 1 calc R U . . .
C37 C 0.47548(18) 0.66349(17) 0.63024(18) 0.0449(8) Uani 1 1 d . . . . .
H37A H 0.473(3) 0.641(3) 0.591(2) 0.088(16) Uiso 1 1 d . . . . .
H37B H 0.436(2) 0.652(2) 0.6419(18) 0.058(11) Uiso 1 1 d . . . . .
H37C H 0.509(2) 0.641(3) 0.662(2) 0.077(15) Uiso 1 1 d . . . . .
C38 C 0.43155(15) 0.7749(2) 0.57479(17) 0.0534(9) Uani 1 1 d . . . . .
H38A H 0.440566 0.825039 0.568603 0.080 Uiso 1 1 calc R U . . .
H38B H 0.393241 0.771933 0.586423 0.080 Uiso 1 1 calc R U . . .
H38C H 0.426100 0.748040 0.538114 0.080 Uiso 1 1 calc R U . . .
C39 C 0.56753(12) 0.85858(13) 0.59726(11) 0.0250(5) Uani 1 1 d . . . . .
H39 H 0.530062 0.864877 0.562112 0.030 Uiso 1 1 calc R U . . .
C40 C 0.55701(16) 0.90733(15) 0.64581(14) 0.0375(6) Uani 1 1 d . . . . .
H40A H 0.520491 0.890628 0.656612 0.056 Uiso 1 1 calc R U . . .
H40B H 0.549975 0.956544 0.631114 0.056 Uiso 1 1 calc R U . . .
H40C H 0.593858 0.905798 0.680584 0.056 Uiso 1 1 calc R U . . .
C41 C 0.62313(15) 0.88567(15) 0.57855(14) 0.0367(6) Uani 1 1 d . . . . .
H41A H 0.660843 0.884292 0.612478 0.055 Uiso 1 1 calc R U . . .
H41B H 0.615241 0.934949 0.564178 0.055 Uiso 1 1 calc R U . . .
H41C H 0.628919 0.855124 0.547029 0.055 Uiso 1 1 calc R U . . .
C42 C 0.55187(10) 0.54605(11) 0.53278(8) 0.0142(4) Uani 1 1 d . . . . .
C43 C 0.55387(10) 0.47083(12) 0.53629(9) 0.0164(4) Uani 1 1 d . . . . .
H43 H 0.5931(15) 0.4467(17) 0.5613(14) 0.029(8) Uiso 1 1 d . . . . .
C44 C 0.50445(10) 0.42666(12) 0.50494(9) 0.0163(4) Uani 1 1 d . . . . .
H44 H 0.5098(14) 0.3776(17) 0.5090(13) 0.024(7) Uiso 1 1 d . . . . .
C45 C 0.500000 0.4677(4) 0.250000 0.0677(16) Uiso 1 2 d S . P . .
H45 H 0.500001 0.416890 0.250001 0.081 Uiso 1 2 calc R U P . .
C46 C 0.4652(2) 0.5056(2) 0.28032(19) 0.0599(10) Uiso 1 1 d . . . . .
H46 H 0.438(2) 0.475(2) 0.283(2) 0.067(13) Uiso 1 1 d . . . . .
C47 C 0.4665(2) 0.5780(2) 0.28152(19) 0.0634(10) Uiso 1 1 d . . . . .
H47 H 0.444551 0.603475 0.303783 0.076 Uiso 1 1 calc R U . . .
C48 C 0.500000 0.6150(4) 0.250000 0.0745(17) Uiso 1 2 d S . P . .
H48 H 0.499999 0.665788 0.249999 0.089 Uiso 1 2 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C1 3.228(2) . ?
K1 C3 3.407(2) . ?
K1 C4 3.288(2) . ?
K1 C5 3.123(2) . ?
K1 C6 3.108(2) . ?
K1 C37 3.279(3) 5_666 ?
K1 H37A 2.78(5) 5_666 ?
K1 C42 3.321(2) 5_666 ?
K1 C42 3.0539(19) . ?
K1 C43 3.229(2) 5_666 ?
K1 C43 3.061(2) . ?
K1 C44 3.191(2) . ?
K1 C44 3.105(2) 5_666 ?
Si1 N1 1.7401(19) . ?
Si1 C24 1.899(2) . ?
Si1 C27 1.897(2) . ?
Si1 C30 1.908(3) . ?
Si2 N2 1.7477(18) . ?
Si2 C33 1.901(3) . ?
Si2 C36 1.907(3) . ?
Si2 C39 1.905(2) . ?
Al1 H 1.52(3) . ?
Al1 O1 2.2351(15) . ?
Al1 N1 1.9875(19) . ?
Al1 N2 1.9826(19) . ?
Al1 C42 2.035(2) . ?
O1 C1 1.388(2) . ?
O1 C13 1.391(2) . ?
N1 C2 1.399(2) . ?
N2 C12 1.406(2) . ?
C1 C2 1.398(3) . ?
C1 C6 1.376(3) . ?
C2 C3 1.400(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.408(3) . ?
C4 C5 1.403(3) . ?
C4 C14 1.534(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.402(3) . ?
C6 C7 1.530(3) . ?
C7 C8 1.536(3) . ?
C7 C18 1.525(3) . ?
C7 C19 1.535(4) . ?
C8 C9 1.396(3) . ?
C8 C13 1.380(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(3) . ?
C10 C11 1.411(3) . ?
C10 C20 1.531(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(3) . ?
C12 C13 1.400(3) . ?
C14 C15 1.526(4) . ?
C14 C16 1.530(4) . ?
C14 C17 1.540(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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 1.532(4) . ?
C20 C22 1.528(4) . ?
C20 C23 1.531(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.531(4) . ?
C24 C26 1.533(4) . ?
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 1.531(3) . ?
C27 C29 1.529(4) . ?
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 1.537(4) . ?
C30 C32 1.536(4) . ?
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 1.542(3) . ?
C33 C35 1.527(4) . ?
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 1.520(4) . ?
C36 C38 1.526(5) . ?
C37 H37A 1.01(5) . ?
C37 H37B 1.02(4) . ?
C37 H37C 0.99(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.541(3) . ?
C39 C41 1.530(4) . ?
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 1.409(3) . ?
C42 C44 1.410(3) 5_666 ?
C43 H43 1.01(3) . ?
C43 C44 1.406(3) . ?
C44 H44 0.93(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.402(6) . ?
C45 C46 1.402(6) 2_655 ?
C46 H46 0.85(5) . ?
C46 C47 1.354(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.393(6) . ?
C48 H48 0.9500 . ?

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
C1 K1 C3 41.54(5) . . ?
C1 K1 C4 49.65(5) . . ?
C1 K1 C37 138.67(9) . 5_666 ?
C1 K1 H37A 133.0(11) . 5_666 ?
C1 K1 C42 120.47(5) . 5_666 ?
C1 K1 C43 108.54(5) . 5_666 ?
C3 K1 H37A 92.8(11) . 5_666 ?
C4 K1 C3 24.20(5) . . ?
C4 K1 H37A 94.7(11) . 5_666 ?
C4 K1 C42 135.66(6) . 5_666 ?
C5 K1 C1 43.62(5) . . ?
C5 K1 C3 43.32(5) . . ?
C5 K1 C4 25.11(6) . . ?
C5 K1 C37 108.72(7) . 5_666 ?
C5 K1 H37A 115.9(11) . 5_666 ?
C5 K1 C42 157.74(6) . 5_666 ?
C5 K1 C43 151.97(6) . 5_666 ?
C5 K1 C44 133.38(6) . . ?
C6 K1 C1 24.99(5) . . ?
C6 K1 C3 50.87(6) . . ?
C6 K1 C4 44.75(6) . . ?
C6 K1 C5 26.01(6) . . ?
C6 K1 C37 134.59(8) . 5_666 ?
C6 K1 H37A 139.4(11) . 5_666 ?
C6 K1 C42 144.44(5) . 5_666 ?
C6 K1 C43 127.28(6) . 5_666 ?
C6 K1 C44 129.47(6) . . ?
C37 K1 C3 97.24(9) 5_666 . ?
C37 K1 C4 92.15(8) 5_666 . ?
C37 K1 H37A 16.8(11) 5_666 5_666 ?
C37 K1 C42 73.15(6) 5_666 5_666 ?
C42 K1 C1 65.96(5) . . ?
C42 K1 C3 78.09(5) . . ?
C42 K1 C3 114.70(5) 5_666 . ?
C42 K1 C4 101.44(6) . . ?
C42 K1 C5 108.35(6) . . ?
C42 K1 C6 89.73(6) . . ?
C42 K1 C37 117.34(7) . 5_666 ?
C42 K1 H37A 100.6(11) . 5_666 ?
C42 K1 H37A 60.4(11) 5_666 5_666 ?
C42 K1 C42 54.77(7) . 5_666 ?
C42 K1 C43 26.64(6) . . ?
C42 K1 C43 46.23(5) . 5_666 ?
C42 K1 C44 26.45(6) . 5_666 ?
C42 K1 C44 46.67(5) . . ?
C43 K1 C1 78.95(5) . . ?
C43 K1 C3 71.76(6) . . ?
C43 K1 C3 122.10(5) 5_666 . ?
C43 K1 C4 146.31(5) 5_666 . ?
C43 K1 C4 95.53(6) . . ?
C43 K1 C5 112.78(6) . . ?
C43 K1 C6 103.83(6) . . ?
C43 K1 C37 95.96(7) 5_666 5_666 ?
C43 K1 C37 91.96(8) . 5_666 ?
C43 K1 H37A 84.7(11) 5_666 5_666 ?
C43 K1 H37A 75.2(11) . 5_666 ?
C43 K1 C42 24.78(5) 5_666 5_666 ?
C43 K1 C42 45.34(5) . 5_666 ?
C43 K1 C43 51.65(7) . 5_666 ?
C43 K1 C44 25.88(6) . . ?
C43 K1 C44 45.06(6) . 5_666 ?
C44 K1 C1 104.74(5) . . ?
C44 K1 C1 83.12(5) 5_666 . ?
C44 K1 C3 90.06(5) . . ?
C44 K1 C3 104.07(5) 5_666 . ?
C44 K1 C4 110.87(6) . . ?
C44 K1 C4 126.45(6) 5_666 . ?
C44 K1 C5 126.43(6) 5_666 . ?
C44 K1 C6 102.25(6) 5_666 . ?
C44 K1 C37 118.21(7) 5_666 5_666 ?
C44 K1 C37 71.21(7) . 5_666 ?
C44 K1 H37A 54.9(11) . 5_666 ?
C44 K1 H37A 104.1(11) 5_666 5_666 ?
C44 K1 C42 24.90(5) . 5_666 ?
C44 K1 C42 45.18(5) 5_666 5_666 ?
C44 K1 C43 43.18(5) . 5_666 ?
C44 K1 C43 25.55(6) 5_666 5_666 ?
C44 K1 C44 51.86(7) 5_666 . ?
N1 Si1 C24 114.50(10) . . ?
N1 Si1 C27 107.94(10) . . ?
N1 Si1 C30 109.85(9) . . ?
C24 Si1 C30 106.70(12) . . ?
C27 Si1 C24 105.63(10) . . ?
C27 Si1 C30 112.25(12) . . ?
N2 Si2 C33 106.89(10) . . ?
N2 Si2 C36 114.08(10) . . ?
N2 Si2 C39 113.18(9) . . ?
C33 Si2 C36 106.11(12) . . ?
C33 Si2 C39 111.74(12) . . ?
C39 Si2 C36 104.71(12) . . ?
O1 Al1 H 152.0(11) . . ?
N1 Al1 H 99.5(11) . . ?
N1 Al1 O1 73.66(6) . . ?
N1 Al1 C42 98.81(8) . . ?
N2 Al1 H 101.1(11) . . ?
N2 Al1 O1 74.49(6) . . ?
N2 Al1 N1 144.44(8) . . ?
N2 Al1 C42 102.00(8) . . ?
C42 Al1 H 107.7(11) . . ?
C42 Al1 O1 100.22(7) . . ?
C1 O1 Al1 105.50(12) . . ?
C1 O1 C13 113.91(15) . . ?
C13 O1 Al1 106.48(12) . . ?
Si1 N1 Al1 131.91(9) . . ?
C2 N1 Si1 117.95(15) . . ?
C2 N1 Al1 109.49(14) . . ?
Si2 N2 Al1 128.53(9) . . ?
C12 N2 Si2 119.86(14) . . ?
C12 N2 Al1 111.13(13) . . ?
O1 C1 K1 113.99(13) . . ?
O1 C1 C2 112.02(16) . . ?
C2 C1 K1 87.06(13) . . ?
C6 C1 K1 72.63(13) . . ?
C6 C1 O1 121.51(19) . . ?
C6 C1 C2 126.5(2) . . ?
N1 C2 K1 122.44(13) . . ?
N1 C2 C3 128.79(19) . . ?
C1 C2 K1 69.07(12) . . ?
C1 C2 N1 116.30(18) . . ?
C1 C2 C3 114.91(17) . . ?
C3 C2 K1 76.44(12) . . ?
K1 C3 H3 118.5 . . ?
C2 C3 K1 80.01(13) . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 121.9(2) . . ?
C4 C3 K1 73.14(13) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 K1 82.65(13) . . ?
C3 C4 C14 120.1(2) . . ?
C5 C4 K1 70.87(13) . . ?
C5 C4 C3 119.2(2) . . ?
C5 C4 C14 120.36(19) . . ?
C14 C4 K1 121.92(15) . . ?
K1 C5 H5 110.1 . . ?
C4 C5 K1 84.03(14) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 K1 76.41(13) . . ?
C6 C5 C4 120.94(19) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 K1 82.39(14) . . ?
C1 C6 C5 116.4(2) . . ?
C1 C6 C7 116.93(19) . . ?
C5 C6 K1 77.58(14) . . ?
C5 C6 C7 126.51(18) . . ?
C7 C6 K1 112.74(14) . . ?
C6 C7 C8 106.51(17) . . ?
C6 C7 C19 107.8(2) . . ?
C18 C7 C6 112.5(2) . . ?
C18 C7 C8 112.4(2) . . ?
C18 C7 C19 108.3(2) . . ?
C19 C7 C8 109.2(2) . . ?
C9 C8 C7 126.27(19) . . ?
C13 C8 C7 117.07(19) . . ?
C13 C8 C9 116.6(2) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.67(19) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 119.5(2) . . ?
C9 C10 C20 122.1(2) . . ?
C11 C10 C20 118.3(2) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 C10 122.3(2) . . ?
C12 C11 H11 118.9 . . ?
C11 C12 N2 129.06(19) . . ?
C11 C12 C13 114.23(18) . . ?
C13 C12 N2 116.59(18) . . ?
O1 C13 C12 112.42(16) . . ?
C8 C13 O1 120.85(18) . . ?
C8 C13 C12 126.6(2) . . ?
C4 C14 C17 111.7(2) . . ?
C15 C14 C4 112.3(2) . . ?
C15 C14 C16 108.7(3) . . ?
C15 C14 C17 108.1(3) . . ?
C16 C14 C4 107.1(2) . . ?
C16 C14 C17 108.8(2) . . ?
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 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 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 . . ?
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 C21 112.2(2) . . ?
C10 C20 C23 108.7(2) . . ?
C22 C20 C10 110.6(2) . . ?
C22 C20 C21 108.0(3) . . ?
C22 C20 C23 109.2(2) . . ?
C23 C20 C21 108.1(3) . . ?
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 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 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 . . ?
Si1 C24 H24 106.3 . . ?
C25 C24 Si1 116.37(16) . . ?
C25 C24 H24 106.3 . . ?
C25 C24 C26 109.2(2) . . ?
C26 C24 Si1 111.72(18) . . ?
C26 C24 H24 106.3 . . ?
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 106.6 . . ?
C28 C27 Si1 114.94(18) . . ?
C28 C27 H27 106.6 . . ?
C29 C27 Si1 112.53(17) . . ?
C29 C27 H27 106.6 . . ?
C29 C27 C28 109.1(2) . . ?
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 105.7 . . ?
C31 C30 Si1 116.1(2) . . ?
C31 C30 H30 105.7 . . ?
C32 C30 Si1 113.39(18) . . ?
C32 C30 H30 105.7 . . ?
C32 C30 C31 109.3(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 105.9 . . ?
C34 C33 Si2 116.7(2) . . ?
C34 C33 H33 105.9 . . ?
C35 C33 Si2 111.95(19) . . ?
C35 C33 H33 105.9 . . ?
C35 C33 C34 109.8(2) . . ?
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 105.8 . . ?
C37 C36 Si2 110.6(2) . . ?
C37 C36 H36 105.8 . . ?
C37 C36 C38 110.5(3) . . ?
C38 C36 Si2 117.3(2) . . ?
C38 C36 H36 105.8 . . ?
K1 C37 H37A 53(3) 5_666 . ?
K1 C37 H37B 74(2) 5_666 . ?
K1 C37 H37C 84(3) 5_666 . ?
C36 C37 K1 157.2(2) . 5_666 ?
C36 C37 H37A 106(3) . . ?
C36 C37 H37B 114(2) . . ?
C36 C37 H37C 113(3) . . ?
H37A C37 H37B 111(4) . . ?
H37A C37 H37C 110(4) . . ?
H37B C37 H37C 103(3) . . ?
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 106.0 . . ?
C40 C39 Si2 110.68(18) . . ?
C40 C39 H39 106.0 . . ?
C41 C39 Si2 117.41(18) . . ?
C41 C39 H39 106.0 . . ?
C41 C39 C40 109.9(2) . . ?
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 . . ?
K1 C42 K1 125.23(7) . 5_666 ?
Al1 C42 K1 116.66(8) . 5_666 ?
Al1 C42 K1 117.97(8) . . ?
C43 C42 K1 76.96(11) . . ?
C43 C42 K1 73.93(12) . 5_666 ?
C43 C42 Al1 119.09(16) . . ?
C43 C42 C44 113.92(19) . 5_666 ?
C44 C42 K1 72.37(12) 5_666 5_666 ?
C44 C42 K1 78.79(12) 5_666 . ?
C44 C42 Al1 126.64(16) 5_666 . ?
K1 C43 K1 128.35(7) . 5_666 ?
K1 C43 H43 120.5(17) 5_666 . ?
K1 C43 H43 111.0(17) . . ?
C42 C43 K1 81.29(12) . 5_666 ?
C42 C43 K1 76.41(11) . . ?
C42 C43 H43 119.2(18) . . ?
C44 C43 K1 82.24(12) . . ?
C44 C43 K1 72.29(12) . 5_666 ?
C44 C43 C42 123.3(2) . . ?
C44 C43 H43 117.5(18) . . ?
K1 C44 K1 128.14(7) 5_666 . ?
K1 C44 H44 116.0(18) . . ?
K1 C44 H44 115.7(18) 5_666 . ?
C42 C44 K1 82.73(12) 5_666 . ?
C42 C44 K1 74.76(12) 5_666 5_666 ?
C42 C44 H44 119.2(19) 5_666 . ?
C43 C44 K1 71.88(12) . . ?
C43 C44 K1 82.17(13) . 5_666 ?
C43 C44 C42 122.8(2) . 5_666 ?
C43 C44 H44 118.0(19) . . ?
C46 C45 H45 120.4 . . ?
C46 C45 H45 120.4 2_655 . ?
C46 C45 C46 119.3(6) . 2_655 ?
C45 C46 H46 103(3) . . ?
C47 C46 C45 120.3(5) . . ?
C47 C46 H46 133(3) . . ?
K1 C47 H47 89.7 . . ?
C46 C47 K1 67.4(3) . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.8(5) . . ?
C48 C47 K1 113.0(2) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 C47 120.5(7) . 2_655 ?
C47 C48 H48 119.8 . . ?
C47 C48 H48 119.8 2_655 . ?

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 C1 C2 N1 -116.85(17) . . . . ?
K1 C1 C2 C3 62.98(18) . . . . ?
K1 C1 C6 C5 -72.02(19) . . . . ?
K1 C1 C6 C7 111.7(2) . . . . ?
K1 C2 C3 C4 62.8(2) . . . . ?
K1 C3 C4 C5 63.2(2) . . . . ?
K1 C3 C4 C14 -122.8(2) . . . . ?
K1 C4 C5 C6 70.2(2) . . . . ?
K1 C4 C14 C15 -76.2(3) . . . . ?
K1 C4 C14 C16 164.55(17) . . . . ?
K1 C4 C14 C17 45.5(3) . . . . ?
K1 C5 C6 C1 74.87(19) . . . . ?
K1 C5 C6 C7 -109.2(2) . . . . ?
K1 C6 C7 C8 53.82(19) . . . . ?
K1 C6 C7 C18 -69.8(2) . . . . ?
K1 C6 C7 C19 170.93(14) . . . . ?
K1 C42 C43 K1 133.07(5) 5_666 . . . ?
K1 C42 C43 K1 -133.07(5) . . . 5_666 ?
K1 C42 C43 C44 62.04(19) 5_666 . . . ?
K1 C42 C43 C44 -71.0(2) . . . . ?
K1 C43 C44 K1 134.50(5) 5_666 . . . ?
K1 C43 C44 K1 -134.50(5) . . . 5_666 ?
K1 C43 C44 C42 -68.34(19) . . . 5_666 ?
K1 C43 C44 C42 66.16(19) 5_666 . . 5_666 ?
K1 C47 C48 C47 74.5(2) . . . 2_655 ?
Si1 N1 C2 K1 145.42(10) . . . . ?
Si1 N1 C2 C1 -133.67(17) . . . . ?
Si1 N1 C2 C3 46.5(3) . . . . ?
Si2 N2 C12 C11 -30.9(3) . . . . ?
Si2 N2 C12 C13 153.31(16) . . . . ?
Si2 C36 C37 K1 -87.7(6) . . . 5_666 ?
Al1 O1 C1 K1 67.23(11) . . . . ?
Al1 O1 C1 C2 -29.6(2) . . . . ?
Al1 O1 C1 C6 150.89(18) . . . . ?
Al1 O1 C13 C8 -149.01(18) . . . . ?
Al1 O1 C13 C12 28.0(2) . . . . ?
Al1 N1 C2 K1 -42.75(18) . . . . ?
Al1 N1 C2 C1 38.2(2) . . . . ?
Al1 N1 C2 C3 -141.6(2) . . . . ?
Al1 N2 C12 C11 141.8(2) . . . . ?
Al1 N2 C12 C13 -33.9(2) . . . . ?
Al1 C42 C43 K1 111.97(12) . . . 5_666 ?
Al1 C42 C43 K1 -114.96(13) . . . . ?
Al1 C42 C43 C44 174.00(16) . . . . ?
O1 C1 C2 K1 114.74(17) . . . . ?
O1 C1 C2 N1 -2.1(3) . . . . ?
O1 C1 C2 C3 177.71(18) . . . . ?
O1 C1 C6 K1 -107.93(19) . . . . ?
O1 C1 C6 C5 -180.0(2) . . . . ?
O1 C1 C6 C7 3.8(3) . . . . ?
N1 Si1 C24 C25 66.7(2) . . . . ?
N1 Si1 C24 C26 -59.62(19) . . . . ?
N1 Si1 C27 C28 164.93(19) . . . . ?
N1 Si1 C27 C29 -69.4(2) . . . . ?
N1 C2 C3 K1 120.9(2) . . . . ?
N1 C2 C3 C4 -176.2(2) . . . . ?
N2 C12 C13 O1 0.6(3) . . . . ?
N2 C12 C13 C8 177.4(2) . . . . ?
C1 O1 C13 C8 -33.2(3) . . . . ?
C1 O1 C13 C12 143.81(18) . . . . ?
C1 C2 C3 K1 -58.86(17) . . . . ?
C1 C2 C3 C4 4.0(3) . . . . ?
C1 C6 C7 C8 -39.2(3) . . . . ?
C1 C6 C7 C18 -162.8(2) . . . . ?
C1 C6 C7 C19 78.0(3) . . . . ?
C2 C1 C6 K1 72.7(2) . . . . ?
C2 C1 C6 C5 0.6(4) . . . . ?
C2 C1 C6 C7 -175.6(2) . . . . ?
C2 C3 C4 K1 -66.3(2) . . . . ?
C2 C3 C4 C5 -3.1(4) . . . . ?
C2 C3 C4 C14 170.9(2) . . . . ?
C3 C4 C5 K1 -69.6(2) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C3 C4 C14 C15 24.6(4) . . . . ?
C3 C4 C14 C16 -94.6(3) . . . . ?
C3 C4 C14 C17 146.3(2) . . . . ?
C4 C5 C6 K1 -74.4(2) . . . . ?
C4 C5 C6 C1 0.5(3) . . . . ?
C4 C5 C6 C7 176.4(2) . . . . ?
C5 C4 C14 C15 -161.5(3) . . . . ?
C5 C4 C14 C16 79.3(3) . . . . ?
C5 C4 C14 C17 -39.8(3) . . . . ?
C5 C6 C7 C8 145.0(2) . . . . ?
C5 C6 C7 C18 21.4(4) . . . . ?
C5 C6 C7 C19 -97.9(3) . . . . ?
C6 C1 C2 K1 -65.8(2) . . . . ?
C6 C1 C2 N1 177.3(2) . . . . ?
C6 C1 C2 C3 -2.8(3) . . . . ?
C6 C7 C8 C9 -142.5(2) . . . . ?
C6 C7 C8 C13 40.2(3) . . . . ?
C7 C8 C9 C10 -178.0(2) . . . . ?
C7 C8 C13 O1 -5.8(3) . . . . ?
C7 C8 C13 C12 177.7(2) . . . . ?
C8 C9 C10 C11 0.2(4) . . . . ?
C8 C9 C10 C20 -176.3(2) . . . . ?
C9 C8 C13 O1 176.6(2) . . . . ?
C9 C8 C13 C12 0.1(4) . . . . ?
C9 C10 C11 C12 1.0(4) . . . . ?
C9 C10 C20 C21 -11.4(4) . . . . ?
C9 C10 C20 C22 -132.1(3) . . . . ?
C9 C10 C20 C23 108.0(3) . . . . ?
C10 C11 C12 N2 -177.4(2) . . . . ?
C10 C11 C12 C13 -1.5(3) . . . . ?
C11 C10 C20 C21 172.0(3) . . . . ?
C11 C10 C20 C22 51.4(3) . . . . ?
C11 C10 C20 C23 -68.6(3) . . . . ?
C11 C12 C13 O1 -175.76(18) . . . . ?
C11 C12 C13 C8 1.0(3) . . . . ?
C13 O1 C1 K1 -49.19(18) . . . . ?
C13 O1 C1 C2 -146.05(18) . . . . ?
C13 O1 C1 C6 34.5(3) . . . . ?
C13 C8 C9 C10 -0.8(4) . . . . ?
C14 C4 C5 K1 116.4(2) . . . . ?
C14 C4 C5 C6 -173.3(2) . . . . ?
C18 C7 C8 C9 -18.9(4) . . . . ?
C18 C7 C8 C13 163.8(2) . . . . ?
C19 C7 C8 C9 101.3(3) . . . . ?
C19 C7 C8 C13 -76.0(3) . . . . ?
C20 C10 C11 C12 177.7(2) . . . . ?
C24 Si1 N1 Al1 93.34(16) . . . . ?
C24 Si1 N1 C2 -97.02(18) . . . . ?
C24 Si1 C27 C28 42.0(2) . . . . ?
C24 Si1 C27 C29 167.7(2) . . . . ?
C27 Si1 N1 Al1 -23.97(17) . . . . ?
C27 Si1 N1 C2 145.67(17) . . . . ?
C27 Si1 C24 C25 -174.7(2) . . . . ?
C27 Si1 C24 C26 59.0(2) . . . . ?
C30 Si1 N1 Al1 -146.64(14) . . . . ?
C30 Si1 N1 C2 23.0(2) . . . . ?
C30 Si1 C24 C25 -55.1(2) . . . . ?
C30 Si1 C24 C26 178.62(17) . . . . ?
C30 Si1 C27 C28 -73.9(2) . . . . ?
C30 Si1 C27 C29 51.8(2) . . . . ?
C33 Si2 N2 Al1 36.58(16) . . . . ?
C33 Si2 N2 C12 -152.09(17) . . . . ?
C36 Si2 N2 Al1 -80.38(16) . . . . ?
C36 Si2 N2 C12 90.95(19) . . . . ?
C38 C36 C37 K1 43.9(6) . . . 5_666 ?
C39 Si2 N2 Al1 160.02(13) . . . . ?
C39 Si2 N2 C12 -28.6(2) . . . . ?
C42 C43 C44 K1 68.08(19) . . . . ?
C42 C43 C44 K1 -66.4(2) . . . 5_666 ?
C42 C43 C44 C42 -0.3(4) . . . 5_666 ?
C44 C42 C43 K1 71.28(16) 5_666 . . . ?
C44 C42 C43 K1 -61.80(16) 5_666 . . 5_666 ?
C44 C42 C43 C44 0.2(3) 5_666 . . . ?
C45 C46 C47 K1 -101.1(4) . . . . ?
C45 C46 C47 C48 3.3(6) . . . . ?
C46 C45 C46 C47 -1.7(3) 2_655 . . . ?
C46 C47 C48 C47 -1.6(3) . . . 2_655 ?

_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
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-6_neut
_database_code_depnum_ccdc_archive 'CCDC 2432688'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
Australia
;
_audit_update_record             
;
2025-04-04 deposited with the CCDC.	2025-05-12 downloaded from the CCDC.
;
_audit_creation_date             2025-04-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.06 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H78 Al N2 O Si2, C12 H24 K O6'
_chemical_formula_sum            'C60 H102 Al K N2 O7 Si2'
_chemical_formula_weight         1085.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0075 0.0035
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
H H 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
Al Al 0.1156 0.1050
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
K K 0.3055 0.4857
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
N N 0.0136 0.0071
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
O O 0.0226 0.0129
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
Si Si 0.1441 0.1428
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   13.52700(10)
_cell_length_b                   23.84830(10)
_cell_length_c                   20.00370(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6453.11(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    71184
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      77.7510
_cell_measurement_theta_min      2.8690
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.898
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74784
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_av_unetI/netI     0.1159
_diffrn_reflns_Laue_measured_fraction_full 0.800
_diffrn_reflns_Laue_measured_fraction_max 0.800
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_reduction_process 'LaueG (Piltz, 2018a)'
_diffrn_reflns_number            2762
_diffrn_reflns_point_group_measured_fraction_full 0.800
_diffrn_reflns_point_group_measured_fraction_max 0.800
_diffrn_reflns_theta_full        29.996
_diffrn_reflns_theta_max         29.996
_diffrn_reflns_theta_min         3.521
_diffrn_ambient_temperature      150.15(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Laue image-plate'
_diffrn_measured_fraction_theta_full 0.800
_diffrn_measured_fraction_theta_max 0.800
_diffrn_measurement_details      '12 images, exposure time 6000s'
_diffrn_measurement_device       'KOALA2, ANSTO'
_diffrn_measurement_device_type  'Laue image-plate diffractometer'
_diffrn_measurement_method       Laue
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.003
_diffrn_source                   'nuclear reactor'
_diffrn_source_details           'thermal neutrons, supermirror guides'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1777
_reflns_number_total             2762
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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    'solved using X-ray data'
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     701
_refine_ls_number_reflns         2762
_refine_ls_number_restraints     232
_refine_ls_R_factor_all          0.1732
_refine_ls_R_factor_gt           0.1061
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0762P)²+279.7317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2347
_refine_ls_wR_factor_ref         0.2837
_refine_special_details          ?
_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. Restrained distances
 C15-C14 = C14-C16 = C14A-C16A = C15A-C14A
 1.53 with sigma of 0.008
 C27A-C29A = C29-C27
 1.53 with sigma of 0.008
 Si1-C14 = Si1-C14A
 1.9 with sigma of 0.008
 C22-C20 = C20A-C21A = C22A-C20A = C20A-C21A = C21-C20
 1.53 with sigma of 0.008
 C13-H13A = C13-H13B = C13-H13C
 1.1 with sigma of 0.008
 O3A-C31A = O3A-C32A = O4A-C33A = O4A-C34A = O5A-C35A = O5A-C36A = O6A-C37A =
 O6A-C38A = O7A-C39A = O7A-C40A = O2A-C41A = O2A-C30A
 1.42 with sigma of 0.008
 C33A-C32A = C35A-C34A = C37A-C36A = C39A-C38A = C41A-C40A = C31A-C30A
 1.5 with sigma of 0.008
 O3-C32 = O4-C33 = O4-C34 = O5-C35 = O5-C36 = O6-C37 = O6-C38 = O7-C39 = O7-
 C40 = O2-C41 = O2-C30 = O3-C31
 1.42 with sigma of 0.008
 C31-C30 = C33-C32 = C35-C34 = C37-C36 = C39-C38 = C41-C40
 1.5 with sigma of 0.008
 C15-C16 = C18-C19 = C15A-C16A = C18A-C19A
 2.5 with sigma of 0.008
 C19A-Si1
 2.95 with sigma of 0.008
 C21A-C22A
 2.5 with sigma of 0.008
3. Uiso/Uaniso restraints and constraints
C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A \\sim C29A: within
2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
O2A \\sim O3A \\sim O4A \\sim O5A \\sim O6A \\sim O7A \\sim C30A \\sim C31A
\\sim C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim C37A \\sim C38A
\\sim C39A \\sim C40A \\sim C41A: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim C30 \\sim C31 \\sim C32
\\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40
\\sim C41: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
within 2A
Uanis(Si1) \\sim Ueq, Uanis(C20A) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C18)
\\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.016
Uanis(C16) = Uanis(C16A)
Uanis(Si1A) = Uanis(Si1)
Uanis(C22A) = Uanis(C22)
4. Rigid body (RIGU) restrains
 C14, C14A, C15, C15A, C16, C16A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C20A, C21, C21A, C22, C22A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C17A, C18A, C19A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: Si1(0.5) Si1A(0.5) O2(0.25) O2A(0.25) O3(0.25) O3A(0.25) O4(0.25)
 O4A(0.25) O5(0.25) O5A(0.25) O6(0.25) O6A(0.25) O7(0.25) O7A(0.25) C14(0.5)
 H14(0.5) C14A(0.5) H14A(0.5) C15(0.5) H15A(0.5) H15B(0.5) H15C(0.5) C15A(0.5)
 H15D(0.5) H15E(0.5) H15F(0.5) C16(0.5) H16A(0.5) H16B(0.5) H16C(0.5) C16A(0.5)
 H16D(0.5) H16E(0.5) H16F(0.5) C17(0.5) H17(0.5) C17A(0.5) H17A(0.5) C18(0.5)
 H18A(0.5) H18B(0.5) H18C(0.5) C18A(0.5) H18D(0.5) H18E(0.5) H18F(0.5) C19(0.5)
 H19A(0.5) H19B(0.5) H19C(0.5) C19A(0.5) H19D(0.5) H19E(0.5) H19F(0.5) C20(0.5)
 H20(0.5) C20A(0.5) H20A(0.5) C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C21A(0.5)
 H21D(0.5) H21E(0.5) H21F(0.5) C22(0.5) H22A(0.5) H22B(0.5) H22C(0.5) C22A(0.5)
 H22D(0.5) H22E(0.5) H22F(0.5) C23(0.2) C24(0.2) H24(0.2) C25(0.2) H25(0.2)
 C26(0.2) H26(0.2) C27(0.2) C28(0.2) H28(0.2) C23A(0.3) C24A(0.3) H24A(0.3)
 C25A(0.3) H25A(0.3) C26A(0.3) H26A(0.3) C27A(0.3) C28A(0.3) H28A(0.3) C29(0.2)
 H29A(0.2) H29B(0.2) H29C(0.2) C29A(0.3) H29D(0.3) H29E(0.3) H29F(0.3)
 C30(0.25) H30A(0.25) H30B(0.25) C30A(0.25) H30C(0.25) H30D(0.25) C31(0.25)
 H31B(0.25) H31A(0.25) C31A(0.25) H31C(0.25) H31D(0.25) C32(0.25) H32B(0.25)
 H32A(0.25) C32A(0.25) H32C(0.25) H32D(0.25) C33(0.25) H33A(0.25) H33B(0.25)
 C33A(0.25) H33C(0.25) H33D(0.25) C34(0.25) H34A(0.25) H34B(0.25) C34A(0.25)
 H34C(0.25) H34D(0.25) C35(0.25) H35A(0.25) H35B(0.25) C35A(0.25) H35D(0.25)
 H35C(0.25) C36(0.25) H36A(0.25) H36B(0.25) C36A(0.25) H36C(0.25) H36D(0.25)
 C37(0.25) H37A(0.25) H37B(0.25) C37A(0.25) H37C(0.25) H37D(0.25) C38(0.25)
 H38A(0.25) H38B(0.25) C38A(0.25) H38C(0.25) H38D(0.25) C39(0.25) H39A(0.25)
 H39B(0.25) C39A(0.25) H39C(0.25) H39D(0.25) C40(0.25) H40B(0.25) H40A(0.25)
 C40A(0.25) H40D(0.25) H40C(0.25) C41(0.25) H41A(0.25) H41B(0.25) C41A(0.25)
 H41D(0.25) H41C(0.25)
 Fixed Uiso: H22A(0.1) H22B(0.1) H22C(0.1)
6.a Ternary CH refined with riding coordinates:
 C14(H14), C14A(H14A), C17(H17), C17A(H17A), C20(H20), C20A(H20A)
6.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C30A(H30C,H30D), C31(H31B,H31A), C31A(H31C,H31D), C32(H32B,
 H32A), C32A(H32C,H32D), C33(H33A,H33B), C33A(H33C,H33D), C34(H34A,H34B),
 C34A(H34C,H34D), C35(H35A,H35B), C35A(H35D,H35C), C36(H36A,H36B), C36A(H36C,
 H36D), C37(H37A,H37B), C37A(H37C,H37D), C38(H38A,H38B), C38A(H38C,H38D),
 C39(H39A,H39B), C39A(H39C,H39D), C40(H40B,H40A), C40A(H40D,H40C), C41(H41A,
 H41B), C41A(H41D,H41C)
6.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C25(H25), C26(H26), C28(H28), C24A(H24A), C25A(H25A), C26A(H26A),
 C28A(H28A)
6.d Fitted hexagon refined as free rotating group:
 C23(C24,C25,C26,C27,C28), C23A(C24A,C25A,C26A,C27A,C28A)
6.e Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C15A(H15D,H15E,H15F), C16(H16A,H16B,H16C), C16A(H16D,
 H16E,H16F), C18(H18A,H18B,H18C), C18A(H18D,H18E,H18F), C19(H19A,H19B,H19C),
 C19A(H19D,H19E,H19F), C21(H21A,H21B,H21C), C21A(H21D,H21E,H21F), C22(H22A,H22B,
 H22C), C22A(H22D,H22E,H22F), C29(H29A,H29B,H29C), C29A(H29D,H29E,H29F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.2624(16) 0.250000 0.3991(11) 0.063(6) Uiso 1 2 d S . P . .
Si1 Si 0.2992(13) 0.6230(14) 0.3681(13) 0.039(5) Uani 0.5 1 d D U P A 1
Si1A Si 0.330(2) 0.6256(16) 0.3776(15) 0.039(5) Uani 0.5 1 d . . P A 2
Al1 Al 0.3549(15) 0.750000 0.4466(8) 0.042(5) Uani 1 2 d S T P A .
H H 0.4380(17) 0.750000 0.3902(11) 0.072(7) Uani 1 2 d S T P A .
O1 O 0.2004(9) 0.750000 0.4824(6) 0.040(3) Uani 1 2 d S T P A .
O2 O 0.226(3) 0.1497(13) 0.3682(12) 0.057(6) Uiso 0.25 1 d D U P B -1
O2A O 0.245(3) 0.1353(18) 0.3612(14) 0.065(6) Uiso 0.25 1 d D U P B -2
O3 O 0.262(4) 0.1784(17) 0.5029(19) 0.064(6) Uiso 0.25 1 d D U P B -1
O3A O 0.266(4) 0.1723(19) 0.4896(17) 0.067(6) Uiso 0.25 1 d D U P B -2
O4 O 0.285(4) 0.2959(11) 0.5222(16) 0.060(6) Uiso 0.25 1 d D U P B -1
O4A O 0.262(3) 0.2821(11) 0.534(2) 0.061(6) Uiso 0.25 1 d D U P B -2
O5 O 0.221(3) 0.3678(18) 0.4313(16) 0.056(6) Uiso 0.25 1 d D U P B -1
O5A O 0.247(3) 0.369(2) 0.4296(15) 0.054(6) Uiso 0.25 1 d D U P B -2
O6 O 0.222(3) 0.3393(11) 0.2930(15) 0.048(5) Uiso 0.25 1 d D U P B -1
O6A O 0.193(3) 0.3279(10) 0.3064(13) 0.045(5) Uiso 0.25 1 d D U P B -2
O7 O 0.206(4) 0.2249(9) 0.2649(15) 0.050(6) Uiso 0.25 1 d D U P B -1
O7A O 0.252(3) 0.2242(11) 0.2690(19) 0.051(6) Uiso 0.25 1 d D U P B -2
N1 N 0.3092(4) 0.6714(2) 0.4394(2) 0.0465(16) Uani 1 1 d . . . . .
C1 C 0.1871(6) 0.7013(3) 0.5171(3) 0.0359(19) Uani 1 1 d . . . . .
C2 C 0.2463(6) 0.6578(5) 0.4930(4) 0.043(3) Uani 1 1 d . . . . .
C3 C 0.2361(7) 0.6071(4) 0.5274(4) 0.056(3) Uani 1 1 d . . . . .
H3 H 0.2809(19) 0.5708(10) 0.5121(9) 0.079(6) Uani 1 1 d . . . . .
C4 C 0.1700(7) 0.6005(3) 0.5813(4) 0.048(2) Uani 1 1 d . . . . .
C5 C 0.1133(7) 0.6461(3) 0.6015(4) 0.042(2) Uani 1 1 d . . . . .
H5 H 0.0638(16) 0.6410(7) 0.6417(9) 0.068(5) Uani 1 1 d . . . . .
C6 C 0.1213(6) 0.6981(3) 0.5696(3) 0.040(2) Uani 1 1 d . . . . .
C7 C 0.0587(8) 0.750000 0.5829(5) 0.045(3) Uani 1 2 d S T P . .
C8 C 0.0152(17) 0.750000 0.6532(9) 0.067(4) Uani 1 2 d S T P . .
H8A H -0.0347(19) 0.7138(11) 0.6594(12) 0.106(8) Uani 1 1 d . . . . .
H8B H 0.071(4) 0.750000 0.6914(19) 0.103(12) Uani 1 2 d S T P . .
C9 C -0.0275(14) 0.750000 0.5322(10) 0.063(4) Uani 1 2 d S T P . .
H9A H 0.000(2) 0.750000 0.4823(19) 0.080(9) Uani 1 2 d S T P . .
H9B H -0.0735(14) 0.7139(10) 0.5392(12) 0.086(6) Uani 1 1 d . . . . .
C10 C 0.1602(9) 0.5419(4) 0.6129(4) 0.067(3) Uani 1 1 d . . . . .
C11 C 0.2611(12) 0.5175(7) 0.6311(9) 0.082(4) Uani 1 1 d . . . . .
H11A H 0.251(2) 0.4768(14) 0.6529(13) 0.118(11) Uani 1 1 d . . . . .
H11B H 0.295(3) 0.5421(16) 0.6637(15) 0.113(10) Uani 1 1 d . . . . .
H11C H 0.306(2) 0.5137(11) 0.5877(15) 0.122(11) Uani 1 1 d . . . . .
C12 C 0.107(2) 0.5039(7) 0.5636(8) 0.104(6) Uani 1 1 d . . . . .
H12A H 0.103(3) 0.4609(13) 0.5806(13) 0.138(11) Uani 1 1 d . . . . .
H12B H 0.151(4) 0.5002(9) 0.5139(15) 0.17(2) Uani 1 1 d . . . . .
H12C H 0.034(3) 0.5196(16) 0.5514(18) 0.120(12) Uani 1 1 d . . . . .
C13 C 0.0968(8) 0.5419(4) 0.6749(5) 0.083(4) Uani 1 1 d D . . . .
H13A H 0.125(2) 0.5709(9) 0.7130(8) 0.116(10) Uani 1 1 d D . . . .
H13B H 0.094(2) 0.5001(6) 0.6978(10) 0.108(8) Uani 1 1 d D . . . .
H13C H 0.0207(11) 0.5558(12) 0.6652(15) 0.117(10) Uani 1 1 d D . . . .
C14 C 0.3824(9) 0.6621(8) 0.3023(6) 0.051(4) Uani 0.5 1 d D . P A 2
H14 H 0.353895 0.706054 0.307070 0.053(10) Uiso 0.5 1 calc R . P A 2
C14A C 0.3200(12) 0.6691(8) 0.2919(6) 0.059(5) Uani 0.5 1 d D . P A 1
H14A H 0.382451 0.698189 0.304144 0.10(2) Uiso 0.5 1 calc R . P A 1
C15 C 0.4946(8) 0.6693(7) 0.3055(7) 0.068(5) Uani 0.5 1 d D . P A 2
H15A H 0.529965 0.630138 0.292660 0.102(14) Uiso 0.5 1 calc R . P A 2
H15B H 0.515910 0.681394 0.355499 0.079(11) Uiso 0.5 1 calc R . P A 2
H15C H 0.517238 0.701376 0.270618 0.093(13) Uiso 0.5 1 calc R . P A 2
C15A C 0.2299(11) 0.7054(7) 0.2766(8) 0.070(5) Uani 0.5 1 d D . P A 1
H15D H 0.248471 0.735390 0.238086 0.106(18) Uiso 0.5 1 calc R . P A 1
H15E H 0.207536 0.727398 0.321249 0.086(12) Uiso 0.5 1 calc R . P A 1
H15F H 0.170029 0.679111 0.259477 0.15(2) Uiso 0.5 1 calc R . P A 1
C16 C 0.3513(13) 0.6450(10) 0.2317(9) 0.076(3) Uani 0.5 1 d D . P A 2
H16A H 0.272136 0.649197 0.226751 0.121(18) Uiso 0.5 1 calc R . P A 2
H16B H 0.372205 0.601902 0.222928 0.079(11) Uiso 0.5 1 calc R . P A 2
H16C H 0.387534 0.671700 0.195704 0.14(3) Uiso 0.5 1 calc R . P A 2
C16A C 0.3506(14) 0.6360(9) 0.2299(9) 0.076(3) Uani 0.5 1 d D U P A 1
H16D H 0.413963 0.610201 0.241560 0.15(2) Uiso 0.5 1 calc R . P A 1
H16E H 0.369397 0.664686 0.190125 0.074(15) Uiso 0.5 1 calc R . P A 1
H16F H 0.290066 0.609558 0.214119 0.123(17) Uiso 0.5 1 calc R . P A 1
C17 C 0.4014(19) 0.5595(10) 0.4001(11) 0.060(7) Uani 0.5 1 d . . P A 2
H17 H 0.349831 0.533063 0.430537 0.088(14) Uiso 0.5 1 calc R . P A 2
C17A C 0.4166(18) 0.5753(11) 0.3693(11) 0.068(7) Uani 0.5 1 d . . P A 1
H17A H 0.415687 0.549619 0.322375 0.078(12) Uiso 0.5 1 calc R . P A 1
C18 C 0.4330(13) 0.5238(8) 0.3427(8) 0.082(6) Uani 0.5 1 d D U P A 2
H18A H 0.369291 0.513034 0.312838 0.15(2) Uiso 0.5 1 calc R . P A 2
H18B H 0.467201 0.486017 0.361335 0.106(14) Uiso 0.5 1 calc R . P A 2
H18C H 0.485413 0.546657 0.312396 0.122(18) Uiso 0.5 1 calc R . P A 2
C18A C 0.4193(15) 0.5336(8) 0.4296(10) 0.086(8) Uani 0.5 1 d D . P A 1
H18D H 0.422471 0.556963 0.475777 0.095(13) Uiso 0.5 1 calc R . P A 1
H18E H 0.483750 0.507099 0.425557 0.109(19) Uiso 0.5 1 calc R . P A 1
H18F H 0.353482 0.507962 0.429043 0.14(2) Uiso 0.5 1 calc R . P A 1
C19 C 0.4896(13) 0.5731(7) 0.4461(8) 0.073(6) Uani 0.5 1 d D . P A 2
H19A H 0.540971 0.599949 0.419905 0.14(2) Uiso 0.5 1 calc R . P A 2
H19B H 0.526426 0.534666 0.460139 0.115(16) Uiso 0.5 1 calc R . P A 2
H19C H 0.463369 0.594202 0.490420 0.102(14) Uiso 0.5 1 calc R . P A 2
C19A C 0.5155(12) 0.6081(7) 0.3705(10) 0.097(9) Uani 0.5 1 d D . P A 1
H19D H 0.576433 0.578906 0.373054 0.116(16) Uiso 0.5 1 calc R . P A 1
H19E H 0.517173 0.635286 0.413666 0.124(18) Uiso 0.5 1 calc R . P A 1
H19F H 0.521907 0.633018 0.325601 0.095(15) Uiso 0.5 1 calc R . P A 1
C20 C 0.1866(11) 0.5762(6) 0.3664(8) 0.050(5) Uani 0.5 1 d D . P A 1
H20 H 0.192939 0.545734 0.408770 0.062(8) Uiso 0.5 1 calc R . P A 1
C20A C 0.1961(14) 0.5996(7) 0.3624(10) 0.063(6) Uani 0.5 1 d D U P A 2
H20A H 0.171117 0.582915 0.411918 0.087(12) Uiso 0.5 1 calc R . P A 2
C21 C 0.0911(11) 0.6097(6) 0.3761(7) 0.056(4) Uani 0.5 1 d D . P A 1
H21A H 0.091295 0.628977 0.424905 0.120(16) Uiso 0.5 1 calc R . P A 1
H21B H 0.028344 0.581887 0.371902 0.092(13) Uiso 0.5 1 calc R . P A 1
H21C H 0.086145 0.641825 0.338151 0.070(17) Uiso 0.5 1 calc R . P A 1
C21A C 0.124(2) 0.6471(8) 0.3461(11) 0.091(9) Uani 0.5 1 d D . P A 2
H21D H 0.143436 0.665598 0.298678 0.18(3) Uiso 0.5 1 calc R . P A 2
H21E H 0.127592 0.678572 0.384813 0.15(2) Uiso 0.5 1 calc R . P A 2
H21F H 0.049693 0.630491 0.343432 0.16(3) Uiso 0.5 1 calc R . P A 2
C22 C 0.181(2) 0.5427(9) 0.3013(11) 0.082(4) Uani 0.5 1 d D . P A 1
H22A H 0.248781 0.519885 0.293990 0.100 Uiso 0.5 1 calc R U P A 1
H22B H 0.169195 0.570996 0.259875 0.100 Uiso 0.5 1 calc R U P A 1
H22C H 0.119750 0.513478 0.304068 0.100 Uiso 0.5 1 calc R U P A 1
C22A C 0.181(2) 0.5510(8) 0.3135(13) 0.082(4) Uani 0.5 1 d D . P A 2
H22D H 0.222481 0.514994 0.330358 0.18(3) Uiso 0.5 1 calc R . P A 2
H22E H 0.206509 0.563281 0.264460 0.12(2) Uiso 0.5 1 calc R . P A 2
H22F H 0.103454 0.540516 0.311151 0.13(2) Uiso 0.5 1 calc R . P A 2
C23 C 0.421(2) 0.7522(15) 0.5418(10) 0.033(5) Uiso 0.2 1 d G U P A -1
C24 C 0.457(2) 0.8021(13) 0.5681(13) 0.034(5) Uiso 0.2 1 d G U P A -1
H24 H 0.443138 0.841919 0.542168 0.040 Uiso 0.2 1 calc R U P A -1
C25 C 0.5113(18) 0.8016(14) 0.6272(11) 0.034(5) Uiso 0.2 1 d G U P A -1
H25 H 0.539930 0.841102 0.648043 0.041 Uiso 0.2 1 calc R U P A -1
C26 C 0.5292(13) 0.7512(16) 0.6601(7) 0.033(4) Uiso 0.2 1 d G U P A -1
H26 H 0.571986 0.750883 0.706826 0.040 Uiso 0.2 1 calc R U P A -1
C27 C 0.4931(19) 0.7013(13) 0.6338(12) 0.036(5) Uiso 0.2 1 d DG U P A -1
C28 C 0.439(2) 0.7018(13) 0.5747(13) 0.034(5) Uiso 0.2 1 d G U P A -1
H28 H 0.410458 0.662295 0.553862 0.041 Uiso 0.2 1 calc R U P A -1
C23A C 0.4248(15) 0.7342(5) 0.5358(8) 0.033(3) Uani 0.3 1 d G U P A -2
C24A C 0.4610(13) 0.7805(4) 0.5702(8) 0.035(3) Uani 0.3 1 d G U P A -2
H24A H 0.448800 0.822987 0.550279 0.036(7) Uiso 0.3 1 calc R U P A -2
C25A C 0.5125(10) 0.7732(5) 0.6296(7) 0.038(3) Uani 0.3 1 d G U P A -2
H25A H 0.541122 0.809894 0.656831 0.045(6) Uiso 0.3 1 calc R U P A -2
C26A C 0.5279(10) 0.7196(6) 0.6548(6) 0.038(3) Uani 0.3 1 d G U P A -2
H26A H 0.568688 0.713812 0.701836 0.041(6) Uiso 0.3 1 calc R U P A -2
C27A C 0.4918(12) 0.6733(5) 0.6204(7) 0.037(3) Uani 0.3 1 d DG U P A -2
C28A C 0.4402(14) 0.6806(5) 0.5609(7) 0.036(3) Uani 0.3 1 d G U P A -2
H28A H 0.411610 0.643914 0.533739 0.072(16) Uiso 0.3 1 calc R . P A -2
C29 C 0.524(2) 0.6479(12) 0.6707(16) 0.042(6) Uiso 0.2 1 d D U P A -1
H29A H 0.603906 0.644941 0.671166 0.064 Uiso 0.2 1 calc R U P A -1
H29B H 0.493745 0.611785 0.645448 0.064 Uiso 0.2 1 calc R U P A -1
H29C H 0.497033 0.649299 0.721396 0.064 Uiso 0.2 1 calc R U P A -1
C29A C 0.5099(18) 0.6151(7) 0.6501(12) 0.039(4) Uani 0.3 1 d D U P A -2
H29D H 0.569051 0.594712 0.623136 0.20(5) Uiso 0.3 1 calc R . P A -2
H29E H 0.443341 0.590281 0.645912 0.13(3) Uiso 0.3 1 calc R . P A -2
H29F H 0.530046 0.619102 0.702078 0.12(3) Uiso 0.3 1 calc R . P A -2
C30 C 0.221(2) 0.1062(12) 0.4163(14) 0.059(6) Uiso 0.25 1 d D U P B -1
H30A H 0.249353 0.066276 0.395265 0.070 Uiso 0.25 1 calc R U P B -1
H30B H 0.143302 0.099556 0.433090 0.070 Uiso 0.25 1 calc R U P B -1
C30A C 0.268(2) 0.1032(15) 0.4190(13) 0.070(6) Uiso 0.25 1 d D U P B -2
H30C H 0.349825 0.104471 0.425412 0.084 Uiso 0.25 1 calc R U P B -2
H30D H 0.248348 0.059015 0.408008 0.084 Uiso 0.25 1 calc R U P B -2
C31 C 0.284(2) 0.1259(14) 0.4731(15) 0.063(6) Uiso 0.25 1 d D U P B -1
H31B H 0.281438 0.093486 0.512879 0.076 Uiso 0.25 1 calc R U P B -1
H31A H 0.361658 0.127772 0.454920 0.076 Uiso 0.25 1 calc R U P B -1
C31A C 0.223(2) 0.1181(17) 0.4851(16) 0.071(6) Uiso 0.25 1 d D U P B -2
H31C H 0.140892 0.119388 0.483116 0.085 Uiso 0.25 1 calc R U P B -2
H31D H 0.247438 0.089846 0.526025 0.085 Uiso 0.25 1 calc R U P B -2
C32 C 0.312(2) 0.2018(11) 0.5588(15) 0.063(6) Uiso 0.25 1 d D U P B -1
H32B H 0.391550 0.205195 0.547147 0.076 Uiso 0.25 1 calc R U P B -1
H32A H 0.303271 0.173293 0.602269 0.076 Uiso 0.25 1 calc R U P B -1
C32A C 0.263(2) 0.1874(11) 0.5582(15) 0.064(6) Uiso 0.25 1 d D U P B -2
H32C H 0.298339 0.153802 0.588100 0.076 Uiso 0.25 1 calc R U P B -2
H32D H 0.184477 0.190544 0.574369 0.076 Uiso 0.25 1 calc R U P B -2
C33 C 0.2724(17) 0.2588(10) 0.5769(12) 0.063(6) Uiso 0.25 1 d D U P B -1
H33A H 0.192717 0.255668 0.589734 0.075 Uiso 0.25 1 calc R U P B -1
H33B H 0.312440 0.275063 0.621281 0.075 Uiso 0.25 1 calc R U P B -1
C33A C 0.3137(16) 0.2420(12) 0.5726(11) 0.062(6) Uiso 0.25 1 d D U P B -2
H33C H 0.309427 0.252350 0.626642 0.074 Uiso 0.25 1 calc R U P B -2
H33D H 0.392612 0.240207 0.557515 0.074 Uiso 0.25 1 calc R U P B -2
C34 C 0.2523(19) 0.3495(11) 0.5434(13) 0.058(6) Uiso 0.25 1 d D U P B -1
H34A H 0.292042 0.362621 0.589328 0.069 Uiso 0.25 1 calc R U P B -1
H34B H 0.171787 0.348611 0.554190 0.069 Uiso 0.25 1 calc R U P B -1
C34A C 0.304(2) 0.3359(11) 0.5435(14) 0.061(6) Uiso 0.25 1 d D U P B -2
H34C H 0.382854 0.336004 0.528177 0.074 Uiso 0.25 1 calc R U P B -2
H34D H 0.299062 0.348666 0.596750 0.074 Uiso 0.25 1 calc R U P B -2
C35 C 0.274(2) 0.3892(15) 0.4871(14) 0.058(6) Uiso 0.25 1 d D U P B -1
H35A H 0.248422 0.432171 0.499567 0.069 Uiso 0.25 1 calc R U P B -1
H35B H 0.354388 0.390485 0.476419 0.069 Uiso 0.25 1 calc R U P B -1
C35A C 0.245(2) 0.3748(17) 0.5003(14) 0.058(6) Uiso 0.25 1 d D U P B -2
H35D H 0.166547 0.371219 0.516269 0.070 Uiso 0.25 1 calc R U P B -2
H35C H 0.268953 0.418140 0.512160 0.070 Uiso 0.25 1 calc R U P B -2
C36 C 0.232(2) 0.4098(12) 0.3816(11) 0.057(5) Uiso 0.25 1 d D U P B -1
H36A H 0.306246 0.428490 0.388431 0.068 Uiso 0.25 1 calc R U P B -1
H36B H 0.177446 0.443272 0.393595 0.068 Uiso 0.25 1 calc R U P B -1
C36A C 0.177(2) 0.4003(11) 0.3913(9) 0.050(5) Uiso 0.25 1 d D U P B -2
H36C H 0.192069 0.445760 0.397694 0.060 Uiso 0.25 1 calc R U P B -2
H36D H 0.101607 0.391794 0.410459 0.060 Uiso 0.25 1 calc R U P B -2
C37 C 0.221(3) 0.3973(10) 0.3087(11) 0.054(6) Uiso 0.25 1 d D U P B -1
H37A H 0.150136 0.415489 0.290752 0.064 Uiso 0.25 1 calc R U P B -1
H37B H 0.281735 0.418234 0.281102 0.064 Uiso 0.25 1 calc R U P B -1
C37A C 0.181(2) 0.3861(10) 0.3187(9) 0.045(5) Uiso 0.25 1 d D U P B -2
H37C H 0.111636 0.400449 0.294484 0.054 Uiso 0.25 1 calc R U P B -2
H37D H 0.243278 0.409250 0.295269 0.054 Uiso 0.25 1 calc R U P B -2
C38 C 0.1825(19) 0.3201(10) 0.2315(12) 0.042(5) Uiso 0.25 1 d D U P B -1
H38A H 0.200734 0.350728 0.191543 0.051 Uiso 0.25 1 calc R U P B -1
H38B H 0.100802 0.317708 0.235553 0.051 Uiso 0.25 1 calc R U P B -1
C38A C 0.227(3) 0.3190(12) 0.2399(13) 0.046(5) Uiso 0.25 1 d D U P B -2
H38C H 0.308211 0.325371 0.236643 0.056 Uiso 0.25 1 calc R U P B -2
H38D H 0.190111 0.348295 0.204798 0.056 Uiso 0.25 1 calc R U P B -2
C39 C 0.2222(16) 0.2639(9) 0.2127(10) 0.047(6) Uiso 0.25 1 d D U P B -1
H39A H 0.185271 0.249068 0.166403 0.056 Uiso 0.25 1 calc R U P B -1
H39B H 0.302639 0.267183 0.202561 0.056 Uiso 0.25 1 calc R U P B -1
C39A C 0.2007(14) 0.2595(11) 0.2238(11) 0.050(5) Uiso 0.25 1 d D U P B -2
H39C H 0.119806 0.253187 0.228931 0.060 Uiso 0.25 1 calc R U P B -2
H39D H 0.222201 0.249563 0.171547 0.060 Uiso 0.25 1 calc R U P B -2
C40 C 0.203(2) 0.1665(10) 0.2514(15) 0.053(6) Uiso 0.25 1 d D U P B -1
H40B H 0.239647 0.158741 0.202765 0.064 Uiso 0.25 1 calc R U P B -1
H40A H 0.124210 0.153628 0.246131 0.064 Uiso 0.25 1 calc R U P B -1
C40A C 0.232(3) 0.1677(11) 0.2509(17) 0.056(6) Uiso 0.25 1 d D U P B -2
H40D H 0.302281 0.149627 0.231640 0.067 Uiso 0.25 1 calc R U P B -2
H40C H 0.179770 0.168885 0.208219 0.067 Uiso 0.25 1 calc R U P B -2
C41 C 0.250(2) 0.1301(13) 0.3034(11) 0.057(6) Uiso 0.25 1 d D U P B -1
H41A H 0.224749 0.086148 0.297413 0.069 Uiso 0.25 1 calc R U P B -1
H41B H 0.331878 0.130780 0.296897 0.069 Uiso 0.25 1 calc R U P B -1
C41A C 0.191(2) 0.1271(13) 0.3011(12) 0.060(6) Uiso 0.25 1 d D U P B -2
H41D H 0.111502 0.135076 0.309464 0.072 Uiso 0.25 1 calc R U P B -2
H41C H 0.200497 0.083354 0.283031 0.072 Uiso 0.25 1 calc R U P B -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.52(4) . ?
K1 O2A 2.85(4) . ?
K1 O3 2.69(5) . ?
K1 O3A 2.59(5) . ?
K1 O4 2.71(4) . ?
K1 O4A 2.80(5) . ?
K1 O5 2.94(5) . ?
K1 O5A 2.92(5) . ?
K1 O6A 2.79(3) . ?
K1 O7 2.85(4) . ?
K1 O7A 2.68(4) . ?
K1 H9B 2.97(3) 4_546 ?
Si1 N1 1.84(4) . ?
Si1 C14A 1.901(9) . ?
Si1 C17A 1.95(3) . ?
Si1 C20 1.89(3) . ?
Si1A N1 1.67(4) . ?
Si1A C14 1.88(3) . ?
Si1A C17 1.91(4) . ?
Si1A C20A 1.93(4) . ?
Al1 H 1.59(3) . ?
Al1 O1 2.21(2) . ?
Al1 N1 1.979(9) 8_575 ?
Al1 N1 1.979(9) . ?
Al1 C23 2.11(2) . ?
Al1 C23A 2.05(2) . ?
O1 C1 1.365(10) 8_575 ?
O1 C1 1.365(10) . ?
O2 C30 1.417(9) . ?
O2 C41 1.418(9) . ?
O2A C30A 1.421(9) . ?
O2A C41A 1.420(9) . ?
O3 C31 1.419(9) . ?
O3 C32 1.421(9) . ?
O3A C31A 1.419(9) . ?
O3A C32A 1.421(9) . ?
O4 C33 1.419(9) . ?
O4 C34 1.418(9) . ?
O4A C33A 1.419(9) . ?
O4A C34A 1.420(9) . ?
O5 C35 1.420(9) . ?
O5 C36 1.418(9) . ?
O5A C35A 1.420(9) . ?
O5A C36A 1.419(9) . ?
O6 C37 1.418(9) . ?
O6 C38 1.418(9) . ?
O6A C37A 1.419(9) . ?
O6A C38A 1.422(9) . ?
O7 C39 1.417(9) . ?
O7 C40 1.418(9) . ?
O7A C39A 1.419(9) . ?
O7A C40A 1.421(9) . ?
N1 C2 1.407(9) . ?
C1 C2 1.396(12) . ?
C1 C6 1.378(10) . ?
C2 C3 1.397(14) . ?
C3 H3 1.10(3) . ?
C3 C4 1.410(12) . ?
C4 C5 1.389(11) . ?
C4 C10 1.541(12) . ?
C5 H5 1.05(3) . ?
C5 C6 1.401(11) . ?
C6 C7 1.523(10) . ?
C7 C8 1.525(19) . ?
C7 C9 1.55(2) . ?
C8 H8A 1.10(3) . ?
C8 H8A 1.10(3) 8_575 ?
C8 H8B 1.07(7) . ?
C9 H9A 1.07(5) . ?
C9 H9B 1.07(3) 8_575 ?
C9 H9B 1.07(3) . ?
C10 C11 1.527(18) . ?
C10 C12 1.520(19) . ?
C10 C13 1.509(14) . ?
C11 H11A 1.07(4) . ?
C11 H11B 0.99(6) . ?
C11 H11C 1.06(4) . ?
C12 H12A 1.08(4) . ?
C12 H12B 1.16(5) . ?
C12 H12C 1.08(7) . ?
C13 H13A 1.098(9) . ?
C13 H13B 1.097(9) . ?
C13 H13C 1.098(9) . ?
C14 H14 1.1200 . ?
C14 C15 1.529(9) . ?
C14 C16 1.529(8) . ?
C14A H14A 1.1200 . ?
C14A C15A 1.526(9) . ?
C14A C16A 1.528(8) . ?
C15 H15A 1.0800 . ?
C15 H15B 1.0800 . ?
C15 H15C 1.0800 . ?
C15A H15D 1.0800 . ?
C15A H15E 1.0800 . ?
C15A H15F 1.0800 . ?
C16 H16A 1.0800 . ?
C16 H16B 1.0800 . ?
C16 H16C 1.0800 . ?
C16A H16D 1.0800 . ?
C16A H16E 1.0800 . ?
C16A H16F 1.0800 . ?
C17 H17 1.1200 . ?
C17 C18 1.49(3) . ?
C17 C19 1.54(3) . ?
C17A H17A 1.1200 . ?
C17A C18A 1.56(3) . ?
C17A C19A 1.55(3) . ?
C18 H18A 1.0800 . ?
C18 H18B 1.0800 . ?
C18 H18C 1.0800 . ?
C18A H18D 1.0800 . ?
C18A H18E 1.0800 . ?
C18A H18F 1.0800 . ?
C19 H19A 1.0800 . ?
C19 H19B 1.0800 . ?
C19 H19C 1.0800 . ?
C19A H19D 1.0800 . ?
C19A H19E 1.0800 . ?
C19A H19F 1.0800 . ?
C20 H20 1.1200 . ?
C20 C21 1.531(9) . ?
C20 C22 1.531(9) . ?
C20A H20A 1.1200 . ?
C20A C21A 1.531(6) . ?
C20A C22A 1.529(9) . ?
C21 H21A 1.0800 . ?
C21 H21B 1.0800 . ?
C21 H21C 1.0800 . ?
C21A H21D 1.0800 . ?
C21A H21E 1.0800 . ?
C21A H21F 1.0800 . ?
C22 H22A 1.0800 . ?
C22 H22B 1.0800 . ?
C22 H22C 1.0800 . ?
C22A H22D 1.0800 . ?
C22A H22E 1.0800 . ?
C22A H22F 1.0800 . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 H24 1.1000 . ?
C24 C25 1.3900 . ?
C25 H25 1.1000 . ?
C25 C26 1.3900 . ?
C26 H26 1.1000 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C27 C29 1.532(9) . ?
C28 H28 1.1000 . ?
C23A C24A 1.3900 . ?
C23A C28A 1.3900 . ?
C24A H24A 1.1000 . ?
C24A C25A 1.3900 . ?
C25A H25A 1.1000 . ?
C25A C26A 1.3900 . ?
C26A H26A 1.1000 . ?
C26A C27A 1.3900 . ?
C27A C28A 1.3900 . ?
C27A C29A 1.529(9) . ?
C28A H28A 1.1000 . ?
C29 H29A 1.0800 . ?
C29 H29B 1.0800 . ?
C29 H29C 1.0800 . ?
C29A H29D 1.0800 . ?
C29A H29E 1.0800 . ?
C29A H29F 1.0800 . ?
C30 H30A 1.1100 . ?
C30 H30B 1.1100 . ?
C30 C31 1.501(9) . ?
C30A H30C 1.1100 . ?
C30A H30D 1.1100 . ?
C30A C31A 1.502(9) . ?
C31 H31B 1.1100 . ?
C31 H31A 1.1100 . ?
C31A H31C 1.1100 . ?
C31A H31D 1.1100 . ?
C32 H32B 1.1100 . ?
C32 H32A 1.1100 . ?
C32 C33 1.503(9) . ?
C32A H32C 1.1100 . ?
C32A H32D 1.1100 . ?
C32A C33A 1.500(9) . ?
C33 H33A 1.1100 . ?
C33 H33B 1.1100 . ?
C33A H33C 1.1100 . ?
C33A H33D 1.1100 . ?
C34 H34A 1.1100 . ?
C34 H34B 1.1100 . ?
C34 C35 1.501(9) . ?
C34A H34C 1.1100 . ?
C34A H34D 1.1100 . ?
C34A C35A 1.499(9) . ?
C35 H35A 1.1100 . ?
C35 H35B 1.1100 . ?
C35A H35D 1.1100 . ?
C35A H35C 1.1100 . ?
C36 H36A 1.1100 . ?
C36 H36B 1.1100 . ?
C36 C37 1.497(9) . ?
C36A H36C 1.1100 . ?
C36A H36D 1.1100 . ?
C36A C37A 1.493(9) . ?
C37 H37A 1.1100 . ?
C37 H37B 1.1100 . ?
C37A H37C 1.1100 . ?
C37A H37D 1.1100 . ?
C38 H38A 1.1100 . ?
C38 H38B 1.1100 . ?
C38 C39 1.492(9) . ?
C38A H38C 1.1100 . ?
C38A H38D 1.1100 . ?
C38A C39A 1.497(9) . ?
C39 H39A 1.1100 . ?
C39 H39B 1.1100 . ?
C39A H39C 1.1100 . ?
C39A H39D 1.1100 . ?
C40 H40B 1.1100 . ?
C40 H40A 1.1100 . ?
C40 C41 1.501(9) . ?
C40A H40D 1.1100 . ?
C40A H40C 1.1100 . ?
C40A C41A 1.502(9) . ?
C41 H41A 1.1100 . ?
C41 H41B 1.1100 . ?
C41A H41D 1.1100 . ?
C41A H41C 1.1100 . ?

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 O3 65.5(8) . . ?
O2 K1 O4 128.9(10) . . ?
O2 K1 O5 157.6(16) . . ?
O2 K1 O7 61.1(8) . . ?
O2 K1 H9B 69.9(11) . 4_546 ?
O2A K1 O5A 170.5(14) . . ?
O3 K1 O4 63.6(9) . . ?
O3 K1 O5 116.0(11) . . ?
O3 K1 O7 126.2(8) . . ?
O3 K1 H9B 59.3(12) . 4_546 ?
O3A K1 O2A 60.0(9) . . ?
O3A K1 O4A 61.5(10) . . ?
O3A K1 O5A 123.5(12) . . ?
O3A K1 O6A 161.3(18) . . ?
O3A K1 O7A 121.0(9) . . ?
O4 K1 O5 55.7(8) . . ?
O4 K1 O7 165.6(12) . . ?
O4 K1 H9B 80.6(12) . 4_546 ?
O4A K1 O2A 121.2(10) . . ?
O4A K1 O5A 62.1(8) . . ?
O5 K1 H9B 91.3(11) . 4_546 ?
O6A K1 O2A 115.8(10) . . ?
O6A K1 O4A 117.2(8) . . ?
O6A K1 O5A 57.6(7) . . ?
O7 K1 O5 110.9(10) . . ?
O7 K1 H9B 95.7(11) . 4_546 ?
O7A K1 O2A 61.1(9) . . ?
O7A K1 O4A 175.9(12) . . ?
O7A K1 O5A 115.1(9) . . ?
O7A K1 O6A 59.3(8) . . ?
N1 Si1 C14A 104.3(16) . . ?
N1 Si1 C17A 107.2(14) . . ?
N1 Si1 C20 116.3(13) . . ?
C14A Si1 C17A 103.1(12) . . ?
C20 Si1 C14A 116.5(15) . . ?
C20 Si1 C17A 108.2(19) . . ?
N1 Si1A C14 110.7(19) . . ?
N1 Si1A C17 116.7(17) . . ?
N1 Si1A C20A 99.9(16) . . ?
C14 Si1A C17 112.3(19) . . ?
C14 Si1A C20A 112.2(16) . . ?
C17 Si1A C20A 104.3(19) . . ?
H Al1 O1 153.8(15) . . ?
H Al1 N1 99.7(6) . 8_575 ?
H Al1 N1 99.7(6) . . ?
H Al1 C23 109.9(16) . . ?
H Al1 C23A 106.9(15) . . ?
N1 Al1 O1 74.2(6) 8_575 . ?
N1 Al1 O1 74.2(6) . . ?
N1 Al1 N1 142.6(12) . 8_575 ?
N1 Al1 C23 102.8(11) . . ?
N1 Al1 C23 100.1(11) 8_575 . ?
N1 Al1 C23A 91.9(6) . . ?
N1 Al1 C23A 112.4(7) 8_575 . ?
C23 Al1 O1 96.3(11) . . ?
C23A Al1 O1 98.9(10) . . ?
C1 O1 Al1 106.8(7) 8_575 . ?
C1 O1 Al1 106.8(7) . . ?
C1 O1 C1 116.6(10) 8_575 . ?
C30 O2 K1 123(2) . . ?
C30 O2 C41 113(3) . . ?
C41 O2 K1 119(2) . . ?
C30A O2A K1 106(2) . . ?
C41A O2A K1 114(2) . . ?
C41A O2A C30A 137(4) . . ?
C31 O3 K1 104(3) . . ?
C31 O3 C32 125(3) . . ?
C32 O3 K1 111(3) . . ?
C31A O3A K1 127(3) . . ?
C31A O3A C32A 106(3) . . ?
C32A O3A K1 120(3) . . ?
C33 O4 K1 116(2) . . ?
C34 O4 K1 127(2) . . ?
C34 O4 C33 107(2) . . ?
C33A O4A K1 110(2) . . ?
C33A O4A C34A 110(3) . . ?
C34A O4A K1 112(2) . . ?
C35 O5 K1 115(3) . . ?
C36 O5 K1 120(3) . . ?
C36 O5 C35 104(2) . . ?
C35A O5A K1 107(3) . . ?
C36A O5A K1 116(3) . . ?
C36A O5A C35A 119(2) . . ?
C37 O6 K1 121.9(17) . . ?
C38 O6 K1 116.5(17) . . ?
C38 O6 C37 120(2) . . ?
C37A O6A K1 125.2(18) . . ?
C37A O6A C38A 110(2) . . ?
C38A O6A K1 114(2) . . ?
C39 O7 K1 121(2) . . ?
C39 O7 C40 121(3) . . ?
C40 O7 K1 113(2) . . ?
C39A O7A K1 121(2) . . ?
C39A O7A C40A 108(3) . . ?
C40A O7A K1 118(2) . . ?
Si1 N1 Al1 132.4(8) . . ?
Si1A N1 Al1 128.3(12) . . ?
C2 N1 Si1 113.7(8) . . ?
C2 N1 Si1A 120.9(12) . . ?
C2 N1 Al1 110.6(7) . . ?
O1 C1 C2 112.4(7) . . ?
O1 C1 C6 121.3(7) . . ?
C6 C1 C2 126.3(7) . . ?
C1 C2 N1 116.0(8) . . ?
C1 C2 C3 114.6(7) . . ?
C3 C2 N1 129.4(8) . . ?
C2 C3 C4 122.4(8) . . ?
H3 C3 C2 119.3(12) . . ?
H3 C3 C4 118.3(12) . . ?
C3 C4 C10 118.0(8) . . ?
C5 C4 C3 119.0(8) . . ?
C5 C4 C10 122.9(8) . . ?
C4 C5 C6 121.2(8) . . ?
H5 C5 C4 118.9(12) . . ?
H5 C5 C6 119.9(12) . . ?
C1 C6 C5 116.5(7) . . ?
C1 C6 C7 116.6(7) . . ?
C5 C6 C7 126.7(7) . . ?
C6 C7 C6 108.6(9) . 8_575 ?
C6 C7 C8 112.1(7) . . ?
C6 C7 C8 112.1(7) 8_575 . ?
C6 C7 C9 107.8(7) 8_575 . ?
C6 C7 C9 107.8(7) . . ?
C8 C7 C9 108.4(15) . . ?
H8A C8 C7 109.8(17) 8_575 . ?
H8A C8 C7 109.8(17) . . ?
H8A C8 H8A 103(3) 8_575 . ?
H8B C8 C7 113(2) . . ?
H8B C8 H8A 111(2) . 8_575 ?
H8B C8 H8A 111(2) . . ?
C7 C9 K1 115.6(12) . 5_566 ?
H9A C9 K1 134.1(17) . 5_566 ?
H9A C9 C7 110(2) . . ?
H9A C9 H9B 109.1(18) . 8_575 ?
H9A C9 H9B 109.1(18) . . ?
H9B C9 K1 54.2(14) . 5_566 ?
H9B C9 K1 54.2(14) 8_575 5_566 ?
H9B C9 C7 110.6(16) . . ?
H9B C9 C7 110.6(16) 8_575 . ?
H9B C9 H9B 107(3) . 8_575 ?
C9 H9B K1 108.8(15) . 5_566 ?
C11 C10 C4 111.5(10) . . ?
C12 C10 C4 108.5(9) . . ?
C12 C10 C11 110.6(14) . . ?
C13 C10 C4 112.6(8) . . ?
C13 C10 C11 108.2(9) . . ?
C13 C10 C12 105.3(11) . . ?
H11A C11 C10 109(2) . . ?
H11B C11 C10 110(2) . . ?
H11B C11 H11A 109(3) . . ?
H11B C11 H11C 109(3) . . ?
H11C C11 C10 110(2) . . ?
H11C C11 H11A 109(2) . . ?
H12A C12 C10 112(2) . . ?
H12A C12 H12B 103(2) . . ?
H12A C12 H12C 111(3) . . ?
H12B C12 C10 111(2) . . ?
H12C C12 C10 112(2) . . ?
H12C C12 H12B 107(3) . . ?
H13A C13 C10 111.9(15) . . ?
H13B C13 C10 111.1(15) . . ?
H13B C13 H13A 107(2) . . ?
H13B C13 H13C 109(2) . . ?
H13C C13 C10 112.8(15) . . ?
H13C C13 H13A 105(2) . . ?
H14 C14 Si1A 103.5 . . ?
H14 C14 C15 103.5 . . ?
H14 C14 C16 103.5 . . ?
C15 C14 Si1A 113.3(13) . . ?
C15 C14 C16 110.0(8) . . ?
C16 C14 Si1A 120.7(17) . . ?
H14A C14A Si1 107.1 . . ?
H14A C14A C15A 107.1 . . ?
H14A C14A C16A 107.1 . . ?
C15A C14A Si1 111.8(13) . . ?
C15A C14A C16A 110.3(8) . . ?
C16A C14A Si1 113.1(18) . . ?
H15A C15 C14 109.5 . . ?
H15B C15 C14 109.5 . . ?
H15B C15 H15A 109.5 . . ?
H15C C15 C14 109.5 . . ?
H15C C15 H15A 109.5 . . ?
H15C C15 H15B 109.5 . . ?
H15D C15A C14A 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A C14A 109.5 . . ?
H15F C15A C14A 109.5 . . ?
H15F C15A H15E 109.5 . . ?
H16A C16 C14 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 C14 109.5 . . ?
H16C C16 C14 109.5 . . ?
H16C C16 H16B 109.5 . . ?
H16D C16A C14A 109.5 . . ?
H16E C16A C14A 109.5 . . ?
H16E C16A H16D 109.5 . . ?
H16E C16A H16F 109.5 . . ?
H16F C16A C14A 109.5 . . ?
H16F C16A H16D 109.5 . . ?
H17 C17 Si1A 106.0 . . ?
H17 C17 C18 106.0 . . ?
H17 C17 C19 106.0 . . ?
C18 C17 Si1A 115.8(19) . . ?
C18 C17 C19 110.9(18) . . ?
C19 C17 Si1A 111.2(18) . . ?
H17A C17A Si1 107.4 . . ?
H17A C17A C18A 107.4 . . ?
H17A C17A C19A 107.4 . . ?
C18A C17A Si1 113.5(15) . . ?
C19A C17A Si1 114.1(17) . . ?
C19A C17A C18A 106.8(17) . . ?
H18A C18 C17 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 C17 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H18C C18 C17 109.5 . . ?
H18D C18A C17A 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18E C18A C17A 109.5 . . ?
H18F C18A C17A 109.5 . . ?
H18F C18A H18D 109.5 . . ?
H18F C18A H18E 109.5 . . ?
H19A C19 C17 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19B C19 C17 109.5 . . ?
H19C C19 C17 109.5 . . ?
H19C C19 H19A 109.5 . . ?
H19C C19 H19B 109.5 . . ?
H19D C19A C17A 109.5 . . ?
H19E C19A C17A 109.5 . . ?
H19E C19A H19D 109.5 . . ?
H19E C19A H19F 109.5 . . ?
H19F C19A C17A 109.5 . . ?
H19F C19A H19D 109.5 . . ?
H20 C20 Si1 107.9 . . ?
H20 C20 C21 107.9 . . ?
H20 C20 C22 107.9 . . ?
C21 C20 Si1 111.8(14) . . ?
C21 C20 C22 109.6(13) . . ?
C22 C20 Si1 111.5(18) . . ?
H20A C20A Si1A 104.9 . . ?
H20A C20A C21A 104.9 . . ?
H20A C20A C22A 104.9 . . ?
C21A C20A Si1A 113.0(18) . . ?
C22A C20A Si1A 118.0(19) . . ?
C22A C20A C21A 109.8(8) . . ?
H21A C21 C20 109.5 . . ?
H21B C21 C20 109.5 . . ?
H21B C21 H21A 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H21C C21 C20 109.5 . . ?
H21C C21 H21A 109.5 . . ?
H21D C21A C20A 109.5 . . ?
H21E C21A C20A 109.5 . . ?
H21E C21A H21D 109.5 . . ?
H21E C21A H21F 109.5 . . ?
H21F C21A C20A 109.5 . . ?
H21F C21A H21D 109.5 . . ?
H22A C22 C20 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22B C22 C20 109.5 . . ?
H22C C22 C20 109.5 . . ?
H22C C22 H22A 109.5 . . ?
H22C C22 H22B 109.5 . . ?
H22D C22A C20A 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A C20A 109.5 . . ?
H22E C22A H22F 109.5 . . ?
H22F C22A C20A 109.5 . . ?
C24 C23 Al1 120.9(17) . . ?
C24 C23 C28 120.0 . . ?
C28 C23 Al1 118.7(17) . . ?
H24 C24 C23 120.0 . . ?
H24 C24 C25 120.0 . . ?
C25 C24 C23 120.0 . . ?
C24 C25 C26 120.0 . . ?
H25 C25 C24 120.0 . . ?
H25 C25 C26 120.0 . . ?
H26 C26 C25 120.0 . . ?
H26 C26 C27 120.0 . . ?
C27 C26 C25 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 C29 116(3) . . ?
C28 C27 C29 124(3) . . ?
C27 C28 C23 120.0 . . ?
H28 C28 C23 120.0 . . ?
H28 C28 C27 120.0 . . ?
C24A C23A Al1 116.5(6) . . ?
C24A C23A C28A 120.0 . . ?
C28A C23A Al1 123.5(5) . . ?
C23A C24A C25A 120.0 . . ?
H24A C24A C23A 120.0 . . ?
H24A C24A C25A 120.0 . . ?
H25A C25A C24A 120.0 . . ?
H25A C25A C26A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
H26A C26A C25A 120.0 . . ?
H26A C26A C27A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C26A C27A C29A 118.2(12) . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A C29A 121.8(12) . . ?
C27A C28A C23A 120.0 . . ?
H28A C28A C23A 120.0 . . ?
H28A C28A C27A 120.0 . . ?
H29A C29 C27 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 C27 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H29C C29 C27 109.5 . . ?
H29D C29A C27A 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A C27A 109.5 . . ?
H29E C29A H29D 109.5 . . ?
H29E C29A H29F 109.5 . . ?
H29F C29A C27A 109.5 . . ?
O2 C30 K1 37.4(16) . . ?
O2 C30 C31 105(3) . . ?
H30A C30 K1 138.4 . . ?
H30A C30 O2 110.8 . . ?
H30A C30 C31 110.8 . . ?
H30B C30 K1 108.8 . . ?
H30B C30 O2 110.8 . . ?
H30B C30 H30A 108.8 . . ?
H30B C30 C31 110.8 . . ?
C31 C30 K1 71.0(18) . . ?
O2A C30A K1 50.8(19) . . ?
O2A C30A C31A 120(3) . . ?
H30C C30A K1 90.5 . . ?
H30C C30A O2A 107.3 . . ?
H30C C30A H30D 106.9 . . ?
H30C C30A C31A 107.3 . . ?
H30D C30A K1 156.3 . . ?
H30D C30A O2A 107.3 . . ?
H30D C30A C31A 107.3 . . ?
C31A C30A K1 82(2) . . ?
O3 C31 K1 52(2) . . ?
O3 C31 C30 118(3) . . ?
C30 C31 K1 83.7(18) . . ?
H31B C31 K1 159.5 . . ?
H31B C31 O3 107.8 . . ?
H31B C31 C30 107.8 . . ?
H31A C31 K1 84.4 . . ?
H31A C31 O3 107.8 . . ?
H31A C31 C30 107.8 . . ?
H31A C31 H31B 107.1 . . ?
O3A C31A C30A 96(3) . . ?
H31C C31A O3A 112.6 . . ?
H31C C31A C30A 112.6 . . ?
H31D C31A O3A 112.6 . . ?
H31D C31A C30A 112.6 . . ?
H31D C31A H31C 110.1 . . ?
O3 C32 K1 47(2) . . ?
O3 C32 C33 112(2) . . ?
H32B C32 K1 88.3 . . ?
H32B C32 O3 109.2 . . ?
H32B C32 C33 109.2 . . ?
H32A C32 K1 155.3 . . ?
H32A C32 O3 109.2 . . ?
H32A C32 H32B 107.9 . . ?
H32A C32 C33 109.2 . . ?
C33 C32 K1 81.7(14) . . ?
O3A C32A K1 40(2) . . ?
O3A C32A C33A 113(3) . . ?
H32C C32A K1 142.6 . . ?
H32C C32A O3A 108.9 . . ?
H32C C32A H32D 107.8 . . ?
H32C C32A C33A 108.9 . . ?
H32D C32A K1 103.5 . . ?
H32D C32A O3A 108.9 . . ?
H32D C32A C33A 108.9 . . ?
C33A C32A K1 78.8(15) . . ?
O4 C33 C32 110(2) . . ?
H33A C33 O4 109.8 . . ?
H33A C33 C32 109.8 . . ?
H33B C33 O4 109.8 . . ?
H33B C33 C32 109.8 . . ?
H33B C33 H33A 108.2 . . ?
O4A C33A C32A 105(2) . . ?
H33C C33A O4A 110.8 . . ?
H33C C33A C32A 110.8 . . ?
H33D C33A O4A 110.8 . . ?
H33D C33A C32A 110.8 . . ?
H33D C33A H33C 108.9 . . ?
O4 C34 C35 106(2) . . ?
H34A C34 O4 110.4 . . ?
H34A C34 H34B 108.6 . . ?
H34A C34 C35 110.4 . . ?
H34B C34 O4 110.4 . . ?
H34B C34 C35 110.4 . . ?
O4A C34A C35A 105(3) . . ?
H34C C34A O4A 110.7 . . ?
H34C C34A H34D 108.8 . . ?
H34C C34A C35A 110.7 . . ?
H34D C34A O4A 110.7 . . ?
H34D C34A C35A 110.7 . . ?
O5 C35 C34 105(3) . . ?
H35A C35 O5 110.7 . . ?
H35A C35 C34 110.7 . . ?
H35A C35 H35B 108.8 . . ?
H35B C35 O5 110.7 . . ?
H35B C35 C34 110.7 . . ?
O5A C35A C34A 121(3) . . ?
H35D C35A O5A 107.2 . . ?
H35D C35A C34A 107.2 . . ?
H35C C35A O5A 107.2 . . ?
H35C C35A C34A 107.2 . . ?
H35C C35A H35D 106.8 . . ?
O5 C36 C37 122(2) . . ?
H36A C36 O5 106.8 . . ?
H36A C36 H36B 106.7 . . ?
H36A C36 C37 106.8 . . ?
H36B C36 O5 106.8 . . ?
H36B C36 C37 106.8 . . ?
O5A C36A C37A 113(2) . . ?
H36C C36A O5A 109.1 . . ?
H36C C36A C37A 109.1 . . ?
H36D C36A O5A 109.1 . . ?
H36D C36A H36C 107.8 . . ?
H36D C36A C37A 109.1 . . ?
O6 C37 C36 114(2) . . ?
H37A C37 O6 108.7 . . ?
H37A C37 C36 108.7 . . ?
H37B C37 O6 108.7 . . ?
H37B C37 C36 108.7 . . ?
H37B C37 H37A 107.6 . . ?
O6A C37A C36A 113(2) . . ?
H37C C37A O6A 108.9 . . ?
H37C C37A C36A 108.9 . . ?
H37D C37A O6A 108.9 . . ?
H37D C37A C36A 108.9 . . ?
H37D C37A H37C 107.7 . . ?
O6 C38 C39 112(2) . . ?
H38A C38 O6 109.2 . . ?
H38A C38 H38B 107.9 . . ?
H38A C38 C39 109.2 . . ?
H38B C38 O6 109.2 . . ?
H38B C38 C39 109.2 . . ?
O6A C38A C39A 106(2) . . ?
H38C C38A O6A 110.6 . . ?
H38C C38A H38D 108.8 . . ?
H38C C38A C39A 110.6 . . ?
H38D C38A O6A 110.6 . . ?
H38D C38A C39A 110.6 . . ?
O7 C39 C38 110(2) . . ?
H39A C39 O7 109.6 . . ?
H39A C39 C38 109.6 . . ?
H39A C39 H39B 108.1 . . ?
H39B C39 O7 109.6 . . ?
H39B C39 C38 109.6 . . ?
O7A C39A C38A 108(2) . . ?
H39C C39A O7A 110.1 . . ?
H39C C39A C38A 110.1 . . ?
H39D C39A O7A 110.1 . . ?
H39D C39A C38A 110.1 . . ?
H39D C39A H39C 108.4 . . ?
O7 C40 C41 115(3) . . ?
H40B C40 O7 108.5 . . ?
H40B C40 C41 108.5 . . ?
H40A C40 O7 108.5 . . ?
H40A C40 H40B 107.5 . . ?
H40A C40 C41 108.5 . . ?
O7A C40A C41A 121(3) . . ?
H40D C40A O7A 107.1 . . ?
H40D C40A C41A 107.1 . . ?
H40C C40A O7A 107.1 . . ?
H40C C40A H40D 106.8 . . ?
H40C C40A C41A 107.1 . . ?
O2 C41 K1 39.6(17) . . ?
O2 C41 C40 110(3) . . ?
C40 C41 K1 85.7(17) . . ?
H41A C41 K1 149.1 . . ?
H41A C41 O2 109.7 . . ?
H41A C41 C40 109.7 . . ?
H41A C41 H41B 108.2 . . ?
H41B C41 K1 90.3 . . ?
H41B C41 O2 109.7 . . ?
H41B C41 C40 109.7 . . ?
O2A C41A C40A 107(3) . . ?
H41D C41A O2A 110.4 . . ?
H41D C41A C40A 110.4 . . ?
H41C C41A O2A 110.4 . . ?
H41C C41A C40A 110.4 . . ?
H41C C41A H41D 108.6 . . ?

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 C30 H30A -145.1 . . . . ?
K1 O2 C30 H30B 94.0 . . . . ?
K1 O2 C30 C31 -26(4) . . . . ?
K1 O2 C41 C40 -56(4) . . . . ?
K1 O2 C41 H41A -176.4 . . . . ?
K1 O2 C41 H41B 65.0 . . . . ?
K1 O2A C30A H30C -76.0 . . . . ?
K1 O2A C30A H30D 169.4 . . . . ?
K1 O2A C30A C31A 47(4) . . . . ?
K1 O2A C41A C40A 48(3) . . . . ?
K1 O2A C41A H41D -72.0 . . . . ?
K1 O2A C41A H41C 168.0 . . . . ?
K1 O3 C31 C30 -55(4) . . . . ?
K1 O3 C31 H31B -177.2 . . . . ?
K1 O3 C31 H31A 67.5 . . . . ?
K1 O3 C32 H32B -68.1 . . . . ?
K1 O3 C32 H32A 174.2 . . . . ?
K1 O3 C32 C33 53(3) . . . . ?
K1 O3A C31A C30A 51(4) . . . . ?
K1 O3A C31A H31C -66.6 . . . . ?
K1 O3A C31A H31D 168.3 . . . . ?
K1 O3A C32A H32C -154.1 . . . . ?
K1 O3A C32A H32D 88.6 . . . . ?
K1 O3A C32A C33A -33(5) . . . . ?
K1 O4 C33 C32 36(4) . . . . ?
K1 O4 C33 H33A -85.0 . . . . ?
K1 O4 C33 H33B 156.2 . . . . ?
K1 O4 C34 H34A -161.5 . . . . ?
K1 O4 C34 H34B 78.3 . . . . ?
K1 O4 C34 C35 -42(4) . . . . ?
K1 O4A C33A C32A -56(3) . . . . ?
K1 O4A C33A H33C -175.8 . . . . ?
K1 O4A C33A H33D 63.1 . . . . ?
K1 O4A C34A H34C -62.4 . . . . ?
K1 O4A C34A H34D 176.9 . . . . ?
K1 O4A C34A C35A 57(3) . . . . ?
K1 O5 C35 C34 -54(3) . . . . ?
K1 O5 C35 H35A -173.7 . . . . ?
K1 O5 C35 H35B 65.6 . . . . ?
K1 O5 C36 H36A -96.4 . . . . ?
K1 O5 C36 H36B 149.8 . . . . ?
K1 O5 C36 C37 27(5) . . . . ?
K1 O5A C35A C34A 35(4) . . . . ?
K1 O5A C35A H35D -88.0 . . . . ?
K1 O5A C35A H35C 157.7 . . . . ?
K1 O5A C36A H36C -165.0 . . . . ?
K1 O5A C36A H36D 77.5 . . . . ?
K1 O5A C36A C37A -44(3) . . . . ?
K1 O6 C37 C36 -5(5) . . . . ?
K1 O6 C37 H37A -126.8 . . . . ?
K1 O6 C37 H37B 116.3 . . . . ?
K1 O6 C38 H38A -156.0 . . . . ?
K1 O6 C38 H38B 86.2 . . . . ?
K1 O6 C38 C39 -35(4) . . . . ?
K1 O6A C37A C36A -19(4) . . . . ?
K1 O6A C37A H37C -140.0 . . . . ?
K1 O6A C37A H37D 102.7 . . . . ?
K1 O6A C38A H38C -66.0 . . . . ?
K1 O6A C38A H38D 173.4 . . . . ?
K1 O6A C38A C39A 54(3) . . . . ?
K1 O7 C39 C38 -51(3) . . . . ?
K1 O7 C39 H39A -171.7 . . . . ?
K1 O7 C39 H39B 69.9 . . . . ?
K1 O7 C40 H40B -134.7 . . . . ?
K1 O7 C40 H40A 108.7 . . . . ?
K1 O7 C40 C41 -13(4) . . . . ?
K1 O7A C39A C38A 43(3) . . . . ?
K1 O7A C39A H39C -76.9 . . . . ?
K1 O7A C39A H39D 163.6 . . . . ?
K1 O7A C40A H40D -106.7 . . . . ?
K1 O7A C40A H40C 139.0 . . . . ?
K1 O7A C40A C41A 16(5) . . . . ?
K1 C30 C31 O3 40(3) . . . . ?
K1 C30 C31 H31B 162.7 . . . . ?
K1 C30 C31 H31A -82.0 . . . . ?
K1 C30A C31A O3A -27(3) . . . . ?
K1 C30A C31A H31C 90.0 . . . . ?
K1 C30A C31A H31D -144.9 . . . . ?
K1 C32 C33 O4 -25(3) . . . . ?
K1 C32 C33 H33A 96.0 . . . . ?
K1 C32 C33 H33B -145.1 . . . . ?
K1 C32A C33A O4A 40(2) . . . . ?
K1 C32A C33A H33C 159.0 . . . . ?
K1 C32A C33A H33D -80.0 . . . . ?
Si1 N1 C2 C1 -128.8(10) . . . . ?
Si1 N1 C2 C3 53.3(13) . . . . ?
Si1 C14A C15A H15D 171.2 . . . . ?
Si1 C14A C15A H15E 51.2 . . . . ?
Si1 C14A C15A H15F -68.8 . . . . ?
Si1 C14A C16A H16D -53.5 . . . . ?
Si1 C14A C16A H16E -173.5 . . . . ?
Si1 C14A C16A H16F 66.5 . . . . ?
Si1 C17A C18A H18D -63.2 . . . . ?
Si1 C17A C18A H18E 176.8 . . . . ?
Si1 C17A C18A H18F 56.8 . . . . ?
Si1 C17A C19A H19D 177.8 . . . . ?
Si1 C17A C19A H19E 57.8 . . . . ?
Si1 C17A C19A H19F -62.2 . . . . ?
Si1 C20 C21 H21A -63.3 . . . . ?
Si1 C20 C21 H21B 176.7 . . . . ?
Si1 C20 C21 H21C 56.7 . . . . ?
Si1 C20 C22 H22A 54.3 . . . . ?
Si1 C20 C22 H22B -65.7 . . . . ?
Si1 C20 C22 H22C 174.3 . . . . ?
Si1A N1 C2 C1 -142.2(13) . . . . ?
Si1A N1 C2 C3 40.0(17) . . . . ?
Si1A C14 C15 H15A 78.5 . . . . ?
Si1A C14 C15 H15B -41.5 . . . . ?
Si1A C14 C15 H15C -161.5 . . . . ?
Si1A C14 C16 H16A 58.0 . . . . ?
Si1A C14 C16 H16B -62.0 . . . . ?
Si1A C14 C16 H16C 178.0 . . . . ?
Si1A C17 C18 H18A -55.1 . . . . ?
Si1A C17 C18 H18B -175.1 . . . . ?
Si1A C17 C18 H18C 64.9 . . . . ?
Si1A C17 C19 H19A -63.1 . . . . ?
Si1A C17 C19 H19B 176.9 . . . . ?
Si1A C17 C19 H19C 56.9 . . . . ?
Si1A C20A C21A H21D 66.0 . . . . ?
Si1A C20A C21A H21E -54.0 . . . . ?
Si1A C20A C21A H21F -174.0 . . . . ?
Si1A C20A C22A H22D 58.6 . . . . ?
Si1A C20A C22A H22E -61.4 . . . . ?
Si1A C20A C22A H22F 178.6 . . . . ?
Al1 O1 C1 C2 -30.2(10) . . . . ?
Al1 O1 C1 C6 149.8(8) . . . . ?
Al1 N1 C2 C1 33.2(10) . . . . ?
Al1 N1 C2 C3 -144.7(11) . . . . ?
Al1 C23 C24 H24 7.8 . . . . ?
Al1 C23 C24 C25 -172.2(19) . . . . ?
Al1 C23 C28 C27 172.4(18) . . . . ?
Al1 C23 C28 H28 -7.6 . . . . ?
Al1 C23A C24A H24A 2.4 . . . . ?
Al1 C23A C24A C25A -177.6(15) . . . . ?
Al1 C23A C28A C27A 177.4(16) . . . . ?
Al1 C23A C28A H28A -2.6 . . . . ?
O1 C1 C2 N1 1.1(11) . . . . ?
O1 C1 C2 C3 179.3(9) . . . . ?
O1 C1 C6 C5 179.8(9) . . . . ?
O1 C1 C6 C7 5.0(12) . . . . ?
O2 C30 C31 K1 16(2) . . . . ?
O2 C30 C31 O3 56(4) . . . . ?
O2 C30 C31 H31B 178.7 . . . . ?
O2 C30 C31 H31A -65.9 . . . . ?
O2A C30A C31A O3A -62(4) . . . . ?
O2A C30A C31A H31C 55.2 . . . . ?
O2A C30A C31A H31D -179.6 . . . . ?
O3 C32 C33 O4 -60(4) . . . . ?
O3 C32 C33 H33A 60.1 . . . . ?
O3 C32 C33 H33B 178.9 . . . . ?
O3A C32A C33A O4A 60(4) . . . . ?
O3A C32A C33A H33C 179.7 . . . . ?
O3A C32A C33A H33D -59.2 . . . . ?
O4 C34 C35 O5 59(4) . . . . ?
O4 C34 C35 H35A 178.7 . . . . ?
O4 C34 C35 H35B -60.6 . . . . ?
O4A C34A C35A O5A -65(5) . . . . ?
O4A C34A C35A H35D 57.5 . . . . ?
O4A C34A C35A H35C 171.9 . . . . ?
O5 C36 C37 O6 -14(5) . . . . ?
O5 C36 C37 H37A 107.8 . . . . ?
O5 C36 C37 H37B -135.3 . . . . ?
O5A C36A C37A O6A 41(4) . . . . ?
O5A C36A C37A H37C 161.9 . . . . ?
O5A C36A C37A H37D -80.8 . . . . ?
O6 C38 C39 O7 55(4) . . . . ?
O6 C38 C39 H39A 175.8 . . . . ?
O6 C38 C39 H39B -65.7 . . . . ?
O6A C38A C39A O7A -62(4) . . . . ?
O6A C38A C39A H39C 58.3 . . . . ?
O6A C38A C39A H39D 177.8 . . . . ?
O7 C40 C41 K1 10(3) . . . . ?
O7 C40 C41 O2 42(4) . . . . ?
O7 C40 C41 H41A 162.4 . . . . ?
O7 C40 C41 H41B -78.9 . . . . ?
O7A C40A C41A O2A -44(5) . . . . ?
O7A C40A C41A H41D 76.0 . . . . ?
O7A C40A C41A H41C -163.9 . . . . ?
N1 Si1 C20 H20 -67.9 . . . . ?
N1 Si1 C20 C21 50.7(16) . . . . ?
N1 Si1 C20 C22 173.7(13) . . . . ?
N1 Si1A C14 H14 -26.8 . . . . ?
N1 Si1A C14 C15 84.7(19) . . . . ?
N1 Si1A C14 C16 -141.8(16) . . . . ?
N1 C2 C3 H3 -1(2) . . . . ?
N1 C2 C3 C4 179.0(8) . . . . ?
C1 O1 C1 C2 -149.5(8) 8_575 . . . ?
C1 O1 C1 C6 30.4(16) 8_575 . . . ?
C1 C2 C3 H3 -179.2(18) . . . . ?
C1 C2 C3 C4 1.1(14) . . . . ?
C1 C6 C7 C6 -36.7(12) . . . 8_575 ?
C1 C6 C7 C8 -161.0(11) . . . . ?
C1 C6 C7 C9 79.8(11) . . . . ?
C2 C1 C6 C5 -0.2(12) . . . . ?
C2 C1 C6 C7 -175.1(8) . . . . ?
C2 C3 C4 C5 -0.6(14) . . . . ?
C2 C3 C4 C10 176.3(9) . . . . ?
C3 C4 C5 H5 179.8(14) . . . . ?
C3 C4 C5 C6 -0.4(12) . . . . ?
C3 C4 C10 C11 51.3(12) . . . . ?
C3 C4 C10 C12 -70.7(15) . . . . ?
C3 C4 C10 C13 173.2(9) . . . . ?
H3 C3 C4 C5 179.7(18) . . . . ?
H3 C3 C4 C10 -3(2) . . . . ?
C4 C5 C6 C1 0.8(12) . . . . ?
C4 C5 C6 C7 175.0(8) . . . . ?
C4 C10 C11 H11A 179.9(19) . . . . ?
C4 C10 C11 H11B 60(2) . . . . ?
C4 C10 C11 H11C -60(3) . . . . ?
C4 C10 C12 H12A 175(3) . . . . ?
C4 C10 C12 H12B 60(3) . . . . ?
C4 C10 C12 H12C -60(2) . . . . ?
C4 C10 C13 H13A -57.4(19) . . . . ?
C4 C10 C13 H13B -176.9(18) . . . . ?
C4 C10 C13 H13C 61(2) . . . . ?
C5 C4 C10 C11 -131.9(11) . . . . ?
C5 C4 C10 C12 106.0(13) . . . . ?
C5 C4 C10 C13 -10.0(13) . . . . ?
C5 C6 C7 C6 149.1(6) . . . 8_575 ?
C5 C6 C7 C8 24.7(15) . . . . ?
C5 C6 C7 C9 -94.4(12) . . . . ?
H5 C5 C6 C1 -179.4(14) . . . . ?
H5 C5 C6 C7 -5.2(18) . . . . ?
C6 C1 C2 N1 -178.8(7) . . . . ?
C6 C1 C2 C3 -0.6(13) . . . . ?
C6 C7 C8 H8A -62(2) . . . . ?
C6 C7 C8 H8A 62(2) 8_575 . . 8_575 ?
C6 C7 C8 H8A 175(2) 8_575 . . . ?
C6 C7 C8 H8A -175(2) . . . 8_575 ?
C6 C7 C8 H8B -61.2(7) 8_575 . . . ?
C6 C7 C8 H8B 61.2(7) . . . . ?
C6 C7 C9 K1 121.5(6) . . . 5_566 ?
C6 C7 C9 K1 -121.5(6) 8_575 . . 5_566 ?
C6 C7 C9 H9A 58.5(6) 8_575 . . . ?
C6 C7 C9 H9A -58.5(6) . . . . ?
C6 C7 C9 H9B 179.4(17) 8_575 . . . ?
C6 C7 C9 H9B 62(2) . . . . ?
C6 C7 C9 H9B -179.4(17) . . . 8_575 ?
C6 C7 C9 H9B -62(2) 8_575 . . 8_575 ?
C7 C9 H9B K1 107.3(14) . . . 5_566 ?
C8 C7 C9 K1 0.000(3) . . . 5_566 ?
C8 C7 C9 H9A 180.000(6) . . . . ?
C8 C7 C9 H9B -59.1(19) . . . . ?
C8 C7 C9 H9B 59.1(19) . . . 8_575 ?
C9 C7 C8 H8A 56(2) . . . . ?
C9 C7 C8 H8A -56(2) . . . 8_575 ?
C9 C7 C8 H8B 180.000(11) . . . . ?
H9A C9 H9B K1 -131.2(17) . . . 5_566 ?
H9B C9 H9B K1 -13(3) 8_575 . . 5_566 ?
C10 C4 C5 H5 3.1(17) . . . . ?
C10 C4 C5 C6 -177.1(8) . . . . ?
C11 C10 C12 H12A 52(3) . . . . ?
C11 C10 C12 H12B -62(3) . . . . ?
C11 C10 C12 H12C 178(2) . . . . ?
C11 C10 C13 H13A 66.4(19) . . . . ?
C11 C10 C13 H13B -53(2) . . . . ?
C11 C10 C13 H13C -176(2) . . . . ?
C12 C10 C11 H11A -59(2) . . . . ?
C12 C10 C11 H11B -179(2) . . . . ?
C12 C10 C11 H11C 61(3) . . . . ?
C12 C10 C13 H13A -175.4(19) . . . . ?
C12 C10 C13 H13B 65(2) . . . . ?
C12 C10 C13 H13C -57(2) . . . . ?
C13 C10 C11 H11A 55(2) . . . . ?
C13 C10 C11 H11B -64(2) . . . . ?
C13 C10 C11 H11C 175(2) . . . . ?
C13 C10 C12 H12A -64(3) . . . . ?
C13 C10 C12 H12B -179(2) . . . . ?
C13 C10 C12 H12C 61(2) . . . . ?
C14 Si1A N1 Al1 -12(2) . . . . ?
C14 Si1A N1 C2 162.5(10) . . . . ?
H14 C14 C15 H15A -170.1 . . . . ?
H14 C14 C15 H15B 69.9 . . . . ?
H14 C14 C15 H15C -50.1 . . . . ?
H14 C14 C16 H16A -57.0 . . . . ?
H14 C14 C16 H16B -177.0 . . . . ?
H14 C14 C16 H16C 63.0 . . . . ?
C14A Si1 N1 Al1 -11.0(16) . . . . ?
C14A Si1 N1 C2 145.9(8) . . . . ?
C14A Si1 C20 H20 168.3 . . . . ?
C14A Si1 C20 C21 -73(2) . . . . ?
C14A Si1 C20 C22 50(2) . . . . ?
H14A C14A C15A H15D 54.2 . . . . ?
H14A C14A C15A H15E -65.8 . . . . ?
H14A C14A C15A H15F 174.2 . . . . ?
H14A C14A C16A H16D 64.3 . . . . ?
H14A C14A C16A H16E -55.7 . . . . ?
H14A C14A C16A H16F -175.7 . . . . ?
C15 C14 C16 H16A -167.1 . . . . ?
C15 C14 C16 H16B 72.9 . . . . ?
C15 C14 C16 H16C -47.1 . . . . ?
C15A C14A C16A H16D -179.5 . . . . ?
C15A C14A C16A H16E 60.5 . . . . ?
C15A C14A C16A H16F -59.5 . . . . ?
C16 C14 C15 H15A -60.0 . . . . ?
C16 C14 C15 H15B -180.0 . . . . ?
C16 C14 C15 H15C 60.0 . . . . ?
C16A C14A C15A H15D -62.1 . . . . ?
C16A C14A C15A H15E 177.9 . . . . ?
C16A C14A C15A H15F 57.9 . . . . ?
C17 Si1A N1 Al1 118.0(17) . . . . ?
C17 Si1A N1 C2 -68(2) . . . . ?
C17 Si1A C14 H14 -159.0 . . . . ?
C17 Si1A C14 C15 -48(2) . . . . ?
C17 Si1A C14 C16 86(2) . . . . ?
H17 C17 C18 H18A 62.2 . . . . ?
H17 C17 C18 H18B -57.8 . . . . ?
H17 C17 C18 H18C -177.8 . . . . ?
H17 C17 C19 H19A -177.9 . . . . ?
H17 C17 C19 H19B 62.1 . . . . ?
H17 C17 C19 H19C -57.9 . . . . ?
C17A Si1 N1 Al1 97.9(15) . . . . ?
C17A Si1 N1 C2 -105.2(11) . . . . ?
C17A Si1 C20 H20 52.8 . . . . ?
C17A Si1 C20 C21 171.4(14) . . . . ?
C17A Si1 C20 C22 -65.6(18) . . . . ?
H17A C17A C18A H18D 178.3 . . . . ?
H17A C17A C18A H18E 58.3 . . . . ?
H17A C17A C18A H18F -61.7 . . . . ?
H17A C17A C19A H19D -63.3 . . . . ?
H17A C17A C19A H19E 176.7 . . . . ?
H17A C17A C19A H19F 56.7 . . . . ?
C18 C17 C19 H19A 67.4 . . . . ?
C18 C17 C19 H19B -52.6 . . . . ?
C18 C17 C19 H19C -172.6 . . . . ?
C18A C17A C19A H19D 51.6 . . . . ?
C18A C17A C19A H19E -68.4 . . . . ?
C18A C17A C19A H19F 171.6 . . . . ?
C19 C17 C18 H18A 176.9 . . . . ?
C19 C17 C18 H18B 56.9 . . . . ?
C19 C17 C18 H18C -63.1 . . . . ?
C19A C17A C18A H18D 63.4 . . . . ?
C19A C17A C18A H18E -56.6 . . . . ?
C19A C17A C18A H18F -176.6 . . . . ?
C20 Si1 N1 Al1 -140.9(12) . . . . ?
C20 Si1 N1 C2 16.1(15) . . . . ?
H20 C20 C21 H21A 55.3 . . . . ?
H20 C20 C21 H21B -64.7 . . . . ?
H20 C20 C21 H21C 175.3 . . . . ?
H20 C20 C22 H22A -64.0 . . . . ?
H20 C20 C22 H22B 176.0 . . . . ?
H20 C20 C22 H22C 56.0 . . . . ?
C20A Si1A N1 Al1 -130.4(13) . . . . ?
C20A Si1A N1 C2 44.0(17) . . . . ?
C20A Si1A C14 H14 83.9 . . . . ?
C20A Si1A C14 C15 -164.6(16) . . . . ?
C20A Si1A C14 C16 -31(3) . . . . ?
H20A C20A C21A H21D 179.7 . . . . ?
H20A C20A C21A H21E 59.7 . . . . ?
H20A C20A C21A H21F -60.3 . . . . ?
H20A C20A C22A H22D -57.7 . . . . ?
H20A C20A C22A H22E -177.7 . . . . ?
H20A C20A C22A H22F 62.3 . . . . ?
C21 C20 C22 H22A 178.7 . . . . ?
C21 C20 C22 H22B 58.7 . . . . ?
C21 C20 C22 H22C -61.3 . . . . ?
C21A C20A C22A H22D -169.9 . . . . ?
C21A C20A C22A H22E 70.1 . . . . ?
C21A C20A C22A H22F -49.9 . . . . ?
C22 C20 C21 H21A 172.6 . . . . ?
C22 C20 C21 H21B 52.6 . . . . ?
C22 C20 C21 H21C -67.4 . . . . ?
C22A C20A C21A H21D -68.0 . . . . ?
C22A C20A C21A H21E 172.0 . . . . ?
C22A C20A C21A H21F 52.0 . . . . ?
C23 C24 C25 H25 180.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
C24 C23 C28 H28 180.0 . . . . ?
C24 C25 C26 H26 180.0 . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
H24 C24 C25 H25 0.0 . . . . ?
H24 C24 C25 C26 180.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C25 C26 C27 C29 175(2) . . . . ?
H25 C25 C26 H26 0.0 . . . . ?
H25 C25 C26 C27 180.0 . . . . ?
C26 C27 C28 C23 0.0 . . . . ?
C26 C27 C28 H28 180.0 . . . . ?
C26 C27 C29 H29A -58.6 . . . . ?
C26 C27 C29 H29B -178.6 . . . . ?
C26 C27 C29 H29C 61.4 . . . . ?
H26 C26 C27 C28 180.0 . . . . ?
H26 C26 C27 C29 -4.9 . . . . ?
C28 C23 C24 H24 180.0 . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
C28 C27 C29 H29A 116.3 . . . . ?
C28 C27 C29 H29B -3.7 . . . . ?
C28 C27 C29 H29C -123.7 . . . . ?
C23A C24A C25A H25A 180.0 . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C24A C23A C28A C27A 0.0 . . . . ?
C24A C23A C28A H28A 180.0 . . . . ?
C24A C25A C26A H26A 180.0 . . . . ?
C24A C25A C26A C27A 0.0 . . . . ?
H24A C24A C25A H25A 0.0 . . . . ?
H24A C24A C25A C26A 180.0 . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C25A C26A C27A C29A -179.7(16) . . . . ?
H25A C25A C26A H26A 0.0 . . . . ?
H25A C25A C26A C27A 180.0 . . . . ?
C26A C27A C28A C23A 0.0 . . . . ?
C26A C27A C28A H28A 180.0 . . . . ?
C26A C27A C29A H29D -102.9 . . . . ?
C26A C27A C29A H29E 137.1 . . . . ?
C26A C27A C29A H29F 17.1 . . . . ?
H26A C26A C27A C28A 180.0 . . . . ?
H26A C26A C27A C29A 0.3 . . . . ?
C28A C23A C24A H24A 180.0 . . . . ?
C28A C23A C24A C25A 0.0 . . . . ?
C28A C27A C29A H29D 77.4 . . . . ?
C28A C27A C29A H29E -42.6 . . . . ?
C28A C27A C29A H29F -162.6 . . . . ?
C29 C27 C28 C23 -175(3) . . . . ?
C29 C27 C28 H28 5.3 . . . . ?
C29A C27A C28A C23A 179.7(17) . . . . ?
C29A C27A C28A H28A -0.3 . . . . ?
C30 O2 C41 K1 -155(5) . . . . ?
C30 O2 C41 C40 149(3) . . . . ?
C30 O2 C41 H41A 28.2 . . . . ?
C30 O2 C41 H41B -90.5 . . . . ?
H30A C30 C31 K1 135.6 . . . . ?
H30A C30 C31 O3 175.9 . . . . ?
H30A C30 C31 H31B -61.7 . . . . ?
H30A C30 C31 H31A 53.6 . . . . ?
H30B C30 C31 K1 -103.5 . . . . ?
H30B C30 C31 O3 -63.2 . . . . ?
H30B C30 C31 H31B 59.2 . . . . ?
H30B C30 C31 H31A 174.5 . . . . ?
C30A O2A C41A C40A -156(5) . . . . ?
C30A O2A C41A H41D 83.8 . . . . ?
C30A O2A C41A H41C -36.3 . . . . ?
H30C C30A C31A O3A 60.5 . . . . ?
H30C C30A C31A H31C 177.9 . . . . ?
H30C C30A C31A H31D -56.9 . . . . ?
H30D C30A C31A O3A 175.1 . . . . ?
H30D C30A C31A H31C -67.5 . . . . ?
H30D C30A C31A H31D 57.7 . . . . ?
C31 O3 C32 K1 125(6) . . . . ?
C31 O3 C32 H32B 56.9 . . . . ?
C31 O3 C32 H32A -60.8 . . . . ?
C31 O3 C32 C33 178(4) . . . . ?
C31A O3A C32A K1 -152(6) . . . . ?
C31A O3A C32A H32C 53.6 . . . . ?
C31A O3A C32A H32D -63.7 . . . . ?
C31A O3A C32A C33A 175(3) . . . . ?
C32 O3 C31 K1 -128(6) . . . . ?
C32 O3 C31 C30 177(4) . . . . ?
C32 O3 C31 H31B 54.8 . . . . ?
C32 O3 C31 H31A -60.6 . . . . ?
H32B C32 C33 O4 60.7 . . . . ?
H32B C32 C33 H33A -178.8 . . . . ?
H32B C32 C33 H33B -59.9 . . . . ?
H32A C32 C33 O4 178.4 . . . . ?
H32A C32 C33 H33A -61.1 . . . . ?
H32A C32 C33 H33B 57.8 . . . . ?
C32A O3A C31A C30A -160(4) . . . . ?
C32A O3A C31A H31C 83.0 . . . . ?
C32A O3A C31A H31D -42.1 . . . . ?
H32C C32A C33A O4A -178.4 . . . . ?
H32C C32A C33A H33C -58.9 . . . . ?
H32C C32A C33A H33D 62.1 . . . . ?
H32D C32A C33A O4A -61.1 . . . . ?
H32D C32A C33A H33C 58.4 . . . . ?
H32D C32A C33A H33D 179.4 . . . . ?
C33 O4 C34 H34A 55.6 . . . . ?
C33 O4 C34 H34B -64.6 . . . . ?
C33 O4 C34 C35 176(3) . . . . ?
C33A O4A C34A H34C 59.7 . . . . ?
C33A O4A C34A H34D -61.0 . . . . ?
C33A O4A C34A C35A 179(3) . . . . ?
C34 O4 C33 C32 -177(3) . . . . ?
C34 O4 C33 H33A 62.6 . . . . ?
C34 O4 C33 H33B -56.2 . . . . ?
H34A C34 C35 O5 178.9 . . . . ?
H34A C34 C35 H35A -61.4 . . . . ?
H34A C34 C35 H35B 59.3 . . . . ?
H34B C34 C35 O5 -60.9 . . . . ?
H34B C34 C35 H35A 58.8 . . . . ?
H34B C34 C35 H35B 179.5 . . . . ?
C34A O4A C33A C32A -180(3) . . . . ?
C34A O4A C33A H33C 60.7 . . . . ?
C34A O4A C33A H33D -60.3 . . . . ?
H34C C34A C35A O5A 54.4 . . . . ?
H34C C34A C35A H35D 177.2 . . . . ?
H34C C34A C35A H35C -68.4 . . . . ?
H34D C34A C35A O5A 175.0 . . . . ?
H34D C34A C35A H35D -62.2 . . . . ?
H34D C34A C35A H35C 52.2 . . . . ?
C35 O5 C36 H36A 34.1 . . . . ?
C35 O5 C36 H36B -79.7 . . . . ?
C35 O5 C36 C37 157(3) . . . . ?
C35A O5A C36A H36C 64.4 . . . . ?
C35A O5A C36A H36D -53.2 . . . . ?
C35A O5A C36A C37A -174(4) . . . . ?
C36 O5 C35 C34 172(3) . . . . ?
C36 O5 C35 H35A 52.7 . . . . ?
C36 O5 C35 H35B -68.0 . . . . ?
H36A C36 C37 O6 109.3 . . . . ?
H36A C36 C37 H37A -129.2 . . . . ?
H36A C36 C37 H37B -12.3 . . . . ?
H36B C36 C37 O6 -136.9 . . . . ?
H36B C36 C37 H37A -15.3 . . . . ?
H36B C36 C37 H37B 101.6 . . . . ?
C36A O5A C35A C34A 169(3) . . . . ?
C36A O5A C35A H35D 46.6 . . . . ?
C36A O5A C35A H35C -67.8 . . . . ?
H36C C36A C37A O6A 161.8 . . . . ?
H36C C36A C37A H37C -76.9 . . . . ?
H36C C36A C37A H37D 40.4 . . . . ?
H36D C36A C37A O6A -80.7 . . . . ?
H36D C36A C37A H37C 40.7 . . . . ?
H36D C36A C37A H37D 158.0 . . . . ?
C37 O6 C38 H38A 37.9 . . . . ?
C37 O6 C38 H38B -80.0 . . . . ?
C37 O6 C38 C39 159(3) . . . . ?
C37A O6A C38A H38C 81.5 . . . . ?
C37A O6A C38A H38D -39.2 . . . . ?
C37A O6A C38A C39A -159(3) . . . . ?
C38 O6 C37 C36 160(3) . . . . ?
C38 O6 C37 H37A 38.6 . . . . ?
C38 O6 C37 H37B -78.3 . . . . ?
H38A C38 C39 O7 176.1 . . . . ?
H38A C38 C39 H39A -63.1 . . . . ?
H38A C38 C39 H39B 55.3 . . . . ?
H38B C38 C39 O7 -66.1 . . . . ?
H38B C38 C39 H39A 54.7 . . . . ?
H38B C38 C39 H39B 173.2 . . . . ?
C38A O6A C37A C36A -162(3) . . . . ?
C38A O6A C37A H37C 76.9 . . . . ?
C38A O6A C37A H37D -40.4 . . . . ?
H38C C38A C39A O7A 57.8 . . . . ?
H38C C38A C39A H39C 178.0 . . . . ?
H38C C38A C39A H39D -62.5 . . . . ?
H38D C38A C39A O7A 178.4 . . . . ?
H38D C38A C39A H39C -61.4 . . . . ?
H38D C38A C39A H39D 58.1 . . . . ?
C39 O7 C40 H40B 19.5 . . . . ?
C39 O7 C40 H40A -97.0 . . . . ?
C39 O7 C40 C41 141(4) . . . . ?
C39A O7A C40A H40D 111.9 . . . . ?
C39A O7A C40A H40C -2.4 . . . . ?
C39A O7A C40A C41A -125(4) . . . . ?
C40 O7 C39 C38 157(3) . . . . ?
C40 O7 C39 H39A 36.1 . . . . ?
C40 O7 C39 H39B -82.4 . . . . ?
H40B C40 C41 K1 131.6 . . . . ?
H40B C40 C41 O2 163.5 . . . . ?
H40B C40 C41 H41A -75.8 . . . . ?
H40B C40 C41 H41B 42.8 . . . . ?
H40A C40 C41 K1 -111.8 . . . . ?
H40A C40 C41 O2 -80.0 . . . . ?
H40A C40 C41 H41A 40.7 . . . . ?
H40A C40 C41 H41B 159.4 . . . . ?
C40A O7A C39A C38A -176(2) . . . . ?
C40A O7A C39A H39C 63.5 . . . . ?
C40A O7A C39A H39D -56.1 . . . . ?
H40D C40A C41A O2A 78.9 . . . . ?
H40D C40A C41A H41D -161.1 . . . . ?
H40D C40A C41A H41C -41.1 . . . . ?
H40C C40A C41A O2A -166.8 . . . . ?
H40C C40A C41A H41D -46.8 . . . . ?
H40C C40A C41A H41C 73.2 . . . . ?
C41 O2 C30 K1 155(6) . . . . ?
C41 O2 C30 H30A 9.5 . . . . ?
C41 O2 C30 H30B -111.4 . . . . ?
C41 O2 C30 C31 129(4) . . . . ?
C41A O2A C30A K1 -157(7) . . . . ?
C41A O2A C30A H30C 127.2 . . . . ?
C41A O2A C30A H30D 12.6 . . . . ?
C41A O2A C30A C31A -110(6) . . . . ?

_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
;
_vrf_PLAT088_compound-6_neut     
;
PROBLEM: Poor Data / Parameter Ratio .................... 3.94 Note  
RESPONSE: This is a structure from Laue neutron diffraction. A large number 
of hydrogen atoms in this structure have been refined anisotropically and 
therefore increasing the number of refined parameters (lowering the 
data/parameter ratio). The data are sufficient to support this 
model. 
;
_vrf_THETM01_compound-6_neut     
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
Calculated sin(theta_max)/wavelength =    0.4984
RESPONSE: This is a structure from Laue neutron diffraction, which is
inherently weaker than X-ray diffraction. The resolution limit for any
Laue neutron study will be determined by the beamtime available and the
resolution achievable for the available crystal. The resolution achieved
for this experiment is sufficient to support the model presented.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-9
_database_code_depnum_ccdc_archive 'CCDC 2432691'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
Australia
;
_audit_update_record             
;
2025-03-20 deposited with the CCDC.	2025-05-12 downloaded from the CCDC.
;
_audit_creation_date             2025-03-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.06 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H99 Al F K N2 O7 Si2'
_chemical_formula_sum            'C59 H99 Al F K N2 O7 Si2'
_chemical_formula_weight         1089.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         C48H100AlFKN2OSi2
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'
F F 0.0727 0.0534 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   13.3496(2)
_cell_length_b                   23.9758(6)
_cell_length_c                   20.1328(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6443.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8101
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      75.2850
_cell_measurement_theta_min      2.8500
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.603
_exptl_absorpt_coefficient_mu    1.608
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89913
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28412
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.499
_diffrn_reflns_theta_max         66.499
_diffrn_reflns_theta_min         2.866
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  30.00   0.50    3.00    --   46.57 -35.00  30.00   70
  2  ω     82.00 108.00   0.50   16.00    --  107.75-131.00 167.00   52
  3  ω    104.00 178.00   0.50   16.00    --  107.75  86.00  -7.00  148
  4  ω     37.00  63.00   0.50   16.00    --  107.75 -35.00  30.00   52
  5  ω     70.00 107.00   0.50   16.00    --  107.75-139.00  -7.00   74
  6  ω     38.00  68.00   0.50   16.00    --  107.75-131.00 167.00   60
  7  ω    -20.00  24.00   0.50    3.00    --  -46.57  38.00 150.00   88
  8  ω    -20.00   5.00   0.50    3.00    --  -46.57  38.00 -90.00   50
  9  ω     -6.00  29.00   0.50    3.00    --  -46.57  19.00  60.00   70
 10  ω      1.00  27.00   0.50    3.00    --  -46.57  19.00-150.00   52
 11  ω   -118.00 -79.00   0.50    3.00    --  -46.57-131.00 167.00   78
 12  ω     59.00  84.00   0.50    3.00    --   46.57-139.00  -7.00   50
 13  ω     36.00  65.00   0.50   16.00    --  107.75 -61.00  30.00   58
 14  ω     37.00  63.00   0.50   16.00    --  107.75 -45.00  30.00   52
 15  ω    146.00 176.00   0.50   16.00    --  107.75 125.00  30.00   60
 16  ω     32.00  57.00   0.50   16.00    --  107.75 -30.00  60.00   50
 17  ω     59.00  89.00   0.50   16.00    --  107.75 -61.00-150.00   60
 18  ω     94.00 140.00   0.50   16.00    --  107.75 125.00  30.00   92
 19  ω     36.00  66.00   0.50   16.00    --  107.75 -45.00-150.00   60
 20  ω    131.00 175.00   0.50   16.00    --  107.75  77.00  60.00   88
 21  ω     32.00  57.00   0.50   16.00    --  107.75 -30.00   0.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0414747000
_diffrn_orient_matrix_UB_12      -0.0591995000
_diffrn_orient_matrix_UB_13      -0.0111067000
_diffrn_orient_matrix_UB_21      -0.0945563000
_diffrn_orient_matrix_UB_22      -0.0248069000
_diffrn_orient_matrix_UB_23      0.0324995000
_diffrn_orient_matrix_UB_31      -0.0516096000
_diffrn_orient_matrix_UB_32      -0.0021709000
_diffrn_orient_matrix_UB_33      -0.0683977000
_diffrn_oxdiff_digest_hkl        
;
01fd824257d63a1d08cef04de0c1bf2944f7bd
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4593
_reflns_number_total             5824
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         5824
_refine_ls_number_restraints     348
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0945
_refine_ls_restrained_S_all      1.120
_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)+(0.1580P)²+10.6721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2662
_refine_ls_wR_factor_ref         0.2831
_refine_special_details          ?
_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. Shared sites
{F1, H}
3. Restrained distances
 C22A-C20A = C21-C20 = C21A-C20A = C22-C20
 1.53 with sigma of 0.008
 C18A-C17A = C17-C19 = C19A-C17A
 1.53 with sigma of 0.008
 C18A-C17A = C19-C17 = C19A-C17A = C18-C17
 1.53 with sigma of 0.008
 C16A-C14A = C15A-C14A = C15-C14 = C16-C14
 1.53 with sigma of 0.008
 O3-C31 = O3-C30 = O2-C29 = O2-C40 = O7-C39 = O7-C38 = O6-C37 = O6-C36 = O5-
 C35 = O5-C34 = O4-C33 = O4-C32
 1.4 with sigma of 0.008
 C29-C30 = C32-C31 = C33-C34 = C35-C36 = C37-C38 = C39-C40
 1.53 with sigma of 0.008
 Al1-C23A
 2.05 with sigma of 0.02
 H9C-H8A
 2.4 with sigma of 0.002
 Si1-C20A
 1.9 with sigma of 0.008
 C18A-C19A = C19-C18 = C15A-C16A = C15-C16 = C22-C21 = C21A-C22A
 2.5 with sigma of 0.008
 C30-C31 = C32-C33 = C34-C35 = C36-C37 = C38-C39 = C40-C29
 2.2 with sigma of 0.008
4. Uiso/Uaniso restraints and constraints
C17 \\sim C18 \\sim C19A \\sim C17A \\sim C18A \\sim C19: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01 within 2A
C16A \\sim C14A \\sim C15A \\sim C15 \\sim C14 \\sim C16: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01 within 2A
C31 \\sim O3 \\sim C30 \\sim C29 \\sim O2 \\sim C40 \\sim C39 \\sim O7 \\sim
C38 \\sim C37 \\sim O6 \\sim C36 \\sim C35 \\sim O5 \\sim C34 \\sim C33 \\sim
O4 \\sim C32: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim F1A: within 2A with
sigma of 0.003 and sigma for terminal atoms of 0.006 within 2A
C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
Uanis(C23) = Uanis(Al1)
Uanis(C23A) = Uanis(Al1)
5. Others
 Fixed Sof: H8A(0.5) H8B(0.5) H8C(0.5) C23(0.33) C24(0.33) H24(0.33) C25(0.33)
 H25(0.33) C26(0.33) H26(0.33) C27(0.33) C28(0.33) H28(0.33) H9A(0.5) H9C(0.5)
 H9B(0.5) O5(0.5) C20(0.6) H20(0.6) C15A(0.5) H15A(0.5) H15B(0.5) H15C(0.5)
 C34(0.5) H34A(0.5) H34B(0.5) O3(0.5) C38(0.5) H38A(0.5) H38B(0.5) C14A(0.5)
 H14A(0.5) C22(0.6) H22A(0.6) H22B(0.6) H22C(0.6) O6(0.5) O2(0.5) O4(0.5)
 O7(0.5) C17A(0.5) H17A(0.5) C21(0.6) H21B(0.6) H21C(0.6) H21A(0.6) C30(0.5)
 H30A(0.5) H30B(0.5) C16A(0.5) H16A(0.5) H16B(0.5) H16C(0.5) C18A(0.5)
 H18A(0.5) H18B(0.5) H18C(0.5) C22A(0.4) H22D(0.4) H22E(0.4) H22F(0.4)
 C20A(0.4) H20A(0.4) C21A(0.4) H21D(0.4) H21E(0.4) H21F(0.4) C19(0.5) H19A(0.5)
 H19B(0.5) H19C(0.5) C19A(0.5) H19D(0.5) H19E(0.5) H19F(0.5) C17(0.5) H17(0.5)
 C18(0.5) H18D(0.5) H18E(0.5) H18F(0.5) C16(0.5) H16D(0.5) H16E(0.5) H16F(0.5)
 C14(0.5) H14(0.5) C15(0.5) H15D(0.5) H15E(0.5) H15F(0.5) F1A(0.33) C35(0.5)
 H35A(0.5) H35B(0.5) C29(0.5) H29A(0.5) H29B(0.5) C40(0.5) H40A(0.5) H40B(0.5)
 C39(0.5) H39A(0.5) H39B(0.5) C37(0.5) H37A(0.5) H37B(0.5) C33(0.5) H33A(0.5)
 H33B(0.5) C31(0.5) H31A(0.5) H31B(0.5) C36(0.5) H36A(0.5) H36B(0.5) C32(0.5)
 H32A(0.5) H32B(0.5) C23A(0.17) C24A(0.17) H24A(0.17) C25A(0.17) H25A(0.17)
 C26A(0.17) H26A(0.17) C27A(0.17) H27A(0.17) C28A(0.17) H28A(0.17) F1(0.17)
 H(0.33)
 Fixed Uiso: H(0.05)
6.a Ternary CH refined with riding coordinates:
 C20(H20), C14A(H14A), C17A(H17A), C20A(H20A), C17(H17), C14(H14)
6.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C38(H38A,H38B), C30(H30A,H30B), C35(H35A,H35B), C29(H29A,
 H29B), C40(H40A,H40B), C39(H39A,H39B), C37(H37A,H37B), C33(H33A,H33B),
 C31(H31A,H31B), C36(H36A,H36B), C32(H32A,H32B)
6.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C24(H24), C25(H25), C26(H26), C28(H28), C24A(H24A),
 C25A(H25A), C26A(H26A), C27A(H27A), C28A(H28A)
6.d Fitted hexagon refined as free rotating group:
 C23(C24,C25,C26,C27,C28), C23A(C24A,C25A,C26A,C27A,C28A)
6.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C13(H13A,H13B,H13C), C9(H9A,H9C,H9B), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C15A(H15A,H15B,H15C), C22(H22A,H22B,H22C), C21(H21B,H21C,
 H21A), C16A(H16A,H16B,H16C), C18A(H18A,H18B,H18C), C22A(H22D,H22E,H22F),
 C21A(H21D,H21E,H21F), C19(H19A,H19B,H19C), C19A(H19D,H19E,H19F), C18(H18D,H18E,
 H18F), C16(H16D,H16E,H16F), C15(H15D,H15E,H15F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.74283(9) 0.750000 0.40134(6) 0.0472(4) Uani 1 2 d S T P . .
Si1 Si 0.31828(9) 0.62474(6) 0.62639(6) 0.0497(4) Uani 1 1 d D . . . .
Al1 Al 0.35965(12) 0.750000 0.55275(8) 0.0448(5) Uani 1 2 d DS T P . .
O1 O 0.2066(3) 0.750000 0.51719(17) 0.0377(8) Uani 1 2 d S T P B .
N1 N 0.3141(2) 0.67110(16) 0.56023(15) 0.0443(8) Uani 1 1 d . . . . .
C1 C 0.1923(3) 0.70110(16) 0.48164(17) 0.0369(8) Uani 1 1 d . . . . .
C2 C 0.2519(3) 0.65753(18) 0.50592(18) 0.0401(9) Uani 1 1 d . . . . .
C6 C 0.1257(3) 0.69810(16) 0.43017(18) 0.0375(8) Uani 1 1 d . . . . .
C5 C 0.1171(3) 0.64701(18) 0.39854(18) 0.0419(9) Uani 1 1 d . . . . .
H5 H 0.072142 0.643218 0.362246 0.050 Uiso 1 1 calc R U . . .
C4 C 0.1731(3) 0.60111(18) 0.41896(19) 0.0441(9) Uani 1 1 d . . . . .
C3 C 0.2406(3) 0.60718(19) 0.4720(2) 0.0471(10) Uani 1 1 d . . . . .
H3 H 0.279833 0.576015 0.485180 0.056 Uiso 1 1 calc R U . . .
C7 C 0.0617(4) 0.750000 0.4171(3) 0.0447(13) Uani 1 2 d S T P . .
C10 C 0.1605(4) 0.5430(2) 0.3874(2) 0.0541(11) Uani 1 1 d . . . . .
C8 C -0.0248(5) 0.750000 0.4673(4) 0.067(2) Uani 1 2 d S T P . .
H8A H -0.079974 0.727148 0.450254 0.100 Uiso 0.5 1 calc DR U P A -1
H8B H -0.048302 0.788299 0.474216 0.100 Uiso 0.5 1 calc R U P A -1
H8C H -0.001447 0.734553 0.509664 0.100 Uiso 0.5 1 calc R U P A -1
C13 C 0.0952(4) 0.5444(2) 0.3247(2) 0.0664(14) Uani 1 1 d . . . . .
H13A H 0.027828 0.557333 0.336300 0.100 Uiso 1 1 calc R U . . .
H13B H 0.091184 0.506849 0.305653 0.100 Uiso 1 1 calc R U . . .
H13C H 0.124987 0.569885 0.292203 0.100 Uiso 1 1 calc R U . . .
C23 C 0.4279(12) 0.7606(6) 0.4614(5) 0.0448(5) Uani 0.33 1 d G U P B -1
C24 C 0.4633(12) 0.7114(5) 0.4333(5) 0.0473(15) Uani 0.33 1 d G U P B -1
H24 H 0.451162 0.676756 0.454697 0.057 Uiso 0.33 1 calc R U P B -1
C25 C 0.5164(11) 0.7130(5) 0.3740(5) 0.0505(18) Uani 0.33 1 d G U P B -1
H25 H 0.540624 0.679431 0.354798 0.061 Uiso 0.33 1 calc R U P B -1
C26 C 0.5342(9) 0.7638(6) 0.3428(4) 0.0523(19) Uani 0.33 1 d G U P B -1
H26 H 0.570511 0.764856 0.302196 0.063 Uiso 0.33 1 calc R U P B -1
C27 C 0.4988(10) 0.8129(5) 0.3708(5) 0.0562(18) Uani 0.33 1 d G U P B -1
C28 C 0.4457(11) 0.8113(5) 0.4302(5) 0.0507(15) Uani 0.33 1 d G U P B -1
H28 H 0.421473 0.844933 0.449392 0.061 Uiso 0.33 1 calc R U P B -1
C9 C 0.0179(6) 0.750000 0.3473(4) 0.070(2) Uani 1 2 d S T P . .
H9A H 0.066714 0.765957 0.316317 0.105 Uiso 0.5 1 calc R U P C -1
H9C H -0.043462 0.772400 0.346690 0.105 Uiso 0.5 1 calc DR U P C -1
H9B H 0.002372 0.711643 0.334055 0.105 Uiso 0.5 1 calc R U P C -1
O5 O 0.7707(6) 0.7275(3) 0.2676(3) 0.0705(16) Uani 0.5 1 d D U P B -1
C11 C 0.2621(5) 0.5186(2) 0.3695(3) 0.0766(17) Uani 1 1 d . . . . .
H11A H 0.296799 0.543903 0.338915 0.115 Uiso 1 1 calc R U . . .
H11B H 0.252832 0.482281 0.348039 0.115 Uiso 1 1 calc R U . . .
H11C H 0.302147 0.513978 0.409880 0.115 Uiso 1 1 calc R U . . .
C20 C 0.1944(6) 0.5787(4) 0.6319(4) 0.060(2) Uani 0.6 1 d D . P D 1
H20 H 0.197802 0.551590 0.594179 0.071 Uiso 0.6 1 calc R U P D 1
C12 C 0.1067(6) 0.5056(2) 0.4380(3) 0.085(2) Uani 1 1 d . . . . .
H12A H 0.147406 0.502637 0.478382 0.127 Uiso 1 1 calc R U . . .
H12B H 0.096849 0.468402 0.418947 0.127 Uiso 1 1 calc R U . . .
H12C H 0.041491 0.521927 0.449081 0.127 Uiso 1 1 calc R U . . .
C15A C 0.3434(10) 0.6408(10) 0.7630(7) 0.074(3) Uani 0.5 1 d D U P D 2
H15A H 0.358736 0.600939 0.766370 0.111 Uiso 0.5 1 calc R U P D 2
H15B H 0.270779 0.646289 0.765779 0.111 Uiso 0.5 1 calc R U P D 2
H15C H 0.376213 0.660873 0.799385 0.111 Uiso 0.5 1 calc R U P D 2
C34 C 0.8072(10) 0.6780(3) 0.2429(5) 0.073(2) Uani 0.5 1 d D U P B -1
H34A H 0.881012 0.679676 0.238189 0.087 Uiso 0.5 1 calc R U P B -1
H34B H 0.777500 0.669809 0.198900 0.087 Uiso 0.5 1 calc R U P B -1
O3 O 0.7488(6) 0.6688(4) 0.4931(4) 0.0801(18) Uani 0.5 1 d D U P B -1
C38 C 0.7935(11) 0.8963(6) 0.4094(4) 0.088(2) Uani 0.5 1 d D U P B -1
H38A H 0.866795 0.893640 0.416346 0.106 Uiso 0.5 1 calc R U P B -1
H38B H 0.771463 0.933800 0.423828 0.106 Uiso 0.5 1 calc R U P B -1
C14A C 0.3816(7) 0.6631(5) 0.6966(4) 0.064(2) Uani 0.5 1 d D U P D 2
H14A H 0.357765 0.702622 0.693722 0.076 Uiso 0.5 1 calc R U P D 2
C22 C 0.1892(8) 0.5438(4) 0.6953(5) 0.069(3) Uani 0.6 1 d D . P D 1
H22A H 0.179877 0.568426 0.733645 0.103 Uiso 0.6 1 calc R U P D 1
H22B H 0.251677 0.522759 0.700566 0.103 Uiso 0.6 1 calc R U P D 1
H22C H 0.132771 0.517748 0.692407 0.103 Uiso 0.6 1 calc R U P D 1
O6 O 0.7892(6) 0.8353(3) 0.3134(4) 0.0756(17) Uani 0.5 1 d D U P B -1
O2 O 0.7416(6) 0.7746(3) 0.5337(4) 0.0867(19) Uani 0.5 1 d D U P B -1
O4 O 0.7843(7) 0.6444(3) 0.3606(4) 0.0775(17) Uani 0.5 1 d D U P B -1
O7 O 0.7463(7) 0.8567(4) 0.4464(5) 0.093(2) Uani 0.5 1 d D U P B -1
C17A C 0.3972(7) 0.5604(6) 0.5999(5) 0.068(2) Uani 0.5 1 d D U P D 2
H17A H 0.351768 0.537614 0.571308 0.082 Uiso 0.5 1 calc R U P D 2
C21 C 0.0971(6) 0.6110(4) 0.6229(4) 0.071(3) Uani 0.6 1 d D . P D 1
H21B H 0.043477 0.592656 0.647908 0.107 Uiso 0.6 1 calc R U P D 1
H21C H 0.079421 0.612056 0.575681 0.107 Uiso 0.6 1 calc R U P D 1
H21A H 0.105904 0.649186 0.639360 0.107 Uiso 0.6 1 calc R U P D 1
C30 C 0.6966(10) 0.6766(4) 0.5503(5) 0.086(2) Uani 0.5 1 d D U P B -1
H30A H 0.717499 0.648420 0.583463 0.104 Uiso 0.5 1 calc R U P B -1
H30B H 0.624207 0.671519 0.541613 0.104 Uiso 0.5 1 calc R U P B -1
C16A C 0.4955(6) 0.6659(5) 0.6962(5) 0.065(2) Uani 0.5 1 d D U P D 2
H16A H 0.518750 0.686265 0.735498 0.097 Uiso 0.5 1 calc R U P D 2
H16B H 0.518231 0.685178 0.656020 0.097 Uiso 0.5 1 calc R U P D 2
H16C H 0.522973 0.627978 0.696865 0.097 Uiso 0.5 1 calc R U P D 2
C18A C 0.4243(9) 0.5226(5) 0.6586(5) 0.075(2) Uani 0.5 1 d D U P D 2
H18A H 0.479721 0.539279 0.683649 0.112 Uiso 0.5 1 calc R U P D 2
H18B H 0.444597 0.485904 0.641986 0.112 Uiso 0.5 1 calc R U P D 2
H18C H 0.365973 0.518491 0.687751 0.112 Uiso 0.5 1 calc R U P D 2
C22A C 0.1244(12) 0.6557(6) 0.6558(8) 0.084(4) Uiso 0.4 1 d D . P D 2
H22D H 0.147758 0.671352 0.697989 0.126 Uiso 0.4 1 calc R U P D 2
H22E H 0.053242 0.646034 0.659496 0.126 Uiso 0.4 1 calc R U P D 2
H22F H 0.133321 0.683286 0.620369 0.126 Uiso 0.4 1 calc R U P D 2
C20A C 0.1844(7) 0.6036(6) 0.6395(9) 0.075(6) Uiso 0.4 1 d D . P D 2
H20A H 0.160097 0.591614 0.594776 0.090 Uiso 0.4 1 calc R U P D 2
C21A C 0.158(2) 0.5558(7) 0.6858(13) 0.103(9) Uiso 0.4 1 d D . P D 2
H21D H 0.201559 0.523927 0.676512 0.154 Uiso 0.4 1 calc R U P D 2
H21E H 0.087887 0.545038 0.678803 0.154 Uiso 0.4 1 calc R U P D 2
H21F H 0.167128 0.567726 0.731980 0.154 Uiso 0.4 1 calc R U P D 2
C19 C 0.4231(9) 0.5318(4) 0.5733(5) 0.075(2) Uani 0.5 1 d D U P D 1
H19A H 0.356805 0.514388 0.570772 0.112 Uiso 0.5 1 calc R U P D 1
H19B H 0.473672 0.503222 0.582463 0.112 Uiso 0.5 1 calc R U P D 1
H19C H 0.438358 0.550136 0.530997 0.112 Uiso 0.5 1 calc R U P D 1
C19A C 0.4907(7) 0.5708(5) 0.5577(5) 0.073(2) Uani 0.5 1 d D U P D 2
H19D H 0.471523 0.589690 0.516438 0.109 Uiso 0.5 1 calc R U P D 2
H19E H 0.522690 0.535134 0.547201 0.109 Uiso 0.5 1 calc R U P D 2
H19F H 0.537697 0.594359 0.582485 0.109 Uiso 0.5 1 calc R U P D 2
C17 C 0.4237(7) 0.5751(4) 0.6291(6) 0.071(2) Uani 0.5 1 d D U P D 1
H17 H 0.420081 0.554646 0.672299 0.086 Uiso 0.5 1 calc R U P D 1
C18 C 0.5223(7) 0.6078(5) 0.6281(6) 0.080(3) Uani 0.5 1 d D U P D 1
H18D H 0.536418 0.620196 0.582620 0.120 Uiso 0.5 1 calc R U P D 1
H18E H 0.576836 0.583803 0.643627 0.120 Uiso 0.5 1 calc R U P D 1
H18F H 0.516618 0.640374 0.657244 0.120 Uiso 0.5 1 calc R U P D 1
C16 C 0.2331(8) 0.7034(5) 0.7225(5) 0.072(3) Uani 0.5 1 d D U P D 1
H16D H 0.206113 0.717562 0.680492 0.108 Uiso 0.5 1 calc R U P D 1
H16E H 0.251691 0.734762 0.751101 0.108 Uiso 0.5 1 calc R U P D 1
H16F H 0.182138 0.680656 0.744789 0.108 Uiso 0.5 1 calc R U P D 1
C14 C 0.3254(8) 0.6677(5) 0.7086(4) 0.064(2) Uani 0.5 1 d D U P D 1
H14 H 0.378585 0.695967 0.699041 0.077 Uiso 0.5 1 calc R U P D 1
C15 C 0.3615(11) 0.6404(10) 0.7731(7) 0.074(3) Uani 0.5 1 d D U P D 1
H15D H 0.305724 0.620546 0.794057 0.110 Uiso 0.5 1 calc R U P D 1
H15E H 0.386501 0.669240 0.803381 0.110 Uiso 0.5 1 calc R U P D 1
H15F H 0.415510 0.614013 0.763095 0.110 Uiso 0.5 1 calc R U P D 1
F1A F 0.5159(8) 0.8574(5) 0.3437(5) 0.091(2) Uani 0.33 1 d . U P B -1
C35 C 0.7952(9) 0.7696(3) 0.2241(5) 0.0686(19) Uani 0.5 1 d D U P B -1
H35A H 0.760985 0.762528 0.181281 0.082 Uiso 0.5 1 calc R U P B -1
H35B H 0.868236 0.768346 0.215806 0.082 Uiso 0.5 1 calc R U P B -1
C29 C 0.7147(10) 0.7345(3) 0.5779(6) 0.090(2) Uani 0.5 1 d D U P B -1
H29A H 0.652681 0.746856 0.600555 0.108 Uiso 0.5 1 calc R U P B -1
H29B H 0.767750 0.731848 0.612115 0.108 Uiso 0.5 1 calc R U P B -1
C40 C 0.7547(12) 0.8246(3) 0.5632(5) 0.091(2) Uani 0.5 1 d D U P B -1
H40A H 0.817849 0.824217 0.588977 0.109 Uiso 0.5 1 calc R U P B -1
H40B H 0.698849 0.831537 0.594511 0.109 Uiso 0.5 1 calc R U P B -1
C39 C 0.7585(12) 0.8708(5) 0.5125(4) 0.097(2) Uani 0.5 1 d D U P B -1
H39A H 0.705977 0.898299 0.524071 0.116 Uiso 0.5 1 calc R U P B -1
H39B H 0.823894 0.889881 0.517084 0.116 Uiso 0.5 1 calc R U P B -1
C37 C 0.7695(12) 0.8884(4) 0.3347(5) 0.089(2) Uani 0.5 1 d D U P B -1
H37A H 0.697830 0.896881 0.326942 0.107 Uiso 0.5 1 calc R U P B -1
H37B H 0.809736 0.915059 0.308336 0.107 Uiso 0.5 1 calc R U P B -1
C33 C 0.7767(12) 0.6330(5) 0.2943(4) 0.079(2) Uani 0.5 1 d D U P B -1
H33A H 0.706156 0.622794 0.285250 0.095 Uiso 0.5 1 calc R U P B -1
H33B H 0.817705 0.599409 0.285319 0.095 Uiso 0.5 1 calc R U P B -1
C31 C 0.7423(12) 0.6158(5) 0.4708(6) 0.092(2) Uani 0.5 1 d D U P B -1
H31A H 0.673596 0.602982 0.481224 0.110 Uiso 0.5 1 calc R U P B -1
H31B H 0.788118 0.593426 0.498811 0.110 Uiso 0.5 1 calc R U P B -1
C36 C 0.7669(10) 0.8291(4) 0.2485(5) 0.070(2) Uani 0.5 1 d D U P B -1
H36A H 0.803932 0.857170 0.222152 0.084 Uiso 0.5 1 calc R U P B -1
H36B H 0.694336 0.835371 0.241686 0.084 Uiso 0.5 1 calc R U P B -1
C32 C 0.7631(13) 0.5983(5) 0.3978(4) 0.084(2) Uani 0.5 1 d D U P B -1
H32A H 0.820359 0.572070 0.396299 0.100 Uiso 0.5 1 calc R U P B -1
H32B H 0.703649 0.579073 0.379307 0.100 Uiso 0.5 1 calc R U P B -1
C23A C 0.429(2) 0.7592(12) 0.4618(9) 0.0448(5) Uani 0.17 1 d DG U P B -2
C24A C 0.454(2) 0.7146(9) 0.4209(10) 0.046(3) Uani 0.17 1 d G U P B -2
H24A H 0.435122 0.677780 0.433064 0.055 Uiso 0.17 1 calc R U P B -2
C25A C 0.5064(19) 0.7239(9) 0.3623(8) 0.047(3) Uani 0.17 1 d G U P B -2
H25A H 0.523511 0.693423 0.334439 0.056 Uiso 0.17 1 calc R U P B -2
C26A C 0.5338(16) 0.7778(10) 0.3446(7) 0.044(3) Uani 0.17 1 d G U P B -2
H26A H 0.569641 0.784173 0.304543 0.053 Uiso 0.17 1 calc R U P B -2
C27A C 0.5087(16) 0.8224(9) 0.3854(9) 0.044(3) Uani 0.17 1 d G U P B -2
H27A H 0.527382 0.859279 0.373272 0.052 Uiso 0.17 1 calc R U P B -2
C28A C 0.4561(19) 0.8131(10) 0.4440(9) 0.045(3) Uani 0.17 1 d G U P B -2
H28A H 0.438993 0.843637 0.471897 0.053 Uiso 0.17 1 calc R U P B -2
F1 F 0.4517(8) 0.750000 0.6049(5) 0.071(3) Uani 0.34 2 d S T P B 2
H H 0.4517(8) 0.750000 0.6049(5) 0.050 Uiso 0.66 2 d S U P E 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C8 3.374(7) 1_655 ?
K1 C25 3.197(14) . ?
K1 C26 3.043(13) . ?
K1 O5 2.772(7) . ?
K1 O3 2.684(8) . ?
K1 O6 2.774(8) . ?
K1 O2 2.729(8) . ?
K1 O4 2.719(8) . ?
K1 O7 2.714(9) . ?
K1 C31 3.508(13) . ?
K1 C25A 3.31(3) . ?
K1 C26A 3.09(2) . ?
Si1 N1 1.736(4) . ?
Si1 C20 1.992(9) . ?
Si1 C14A 1.887(10) . ?
Si1 C17A 1.942(12) . ?
Si1 C20A 1.876(8) . ?
Si1 C17 1.844(10) . ?
Si1 C14 1.952(10) . ?
Al1 O1 2.165(4) . ?
Al1 N1 1.993(4) 7_575 ?
Al1 N1 1.993(4) . ?
Al1 C23 2.067(8) . ?
Al1 C23A 2.063(13) . ?
Al1 F1 1.616(10) . ?
Al1 H 1.616(10) . ?
O1 C1 1.387(4) 7_575 ?
O1 C1 1.387(4) . ?
N1 C2 1.410(5) . ?
C1 C2 1.401(6) . ?
C1 C6 1.367(5) . ?
C2 C3 1.395(6) . ?
C6 C5 1.385(6) . ?
C6 C7 1.533(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.392(6) . ?
C4 C3 1.405(6) . ?
C4 C10 1.542(6) . ?
C3 H3 0.9500 . ?
C7 C8 1.536(9) . ?
C7 C9 1.521(8) . ?
C10 C13 1.533(6) . ?
C10 C11 1.520(8) . ?
C10 C12 1.536(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C27 F1A 1.218(15) . ?
C28 H28 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9C 0.9800 . ?
C9 H9B 0.9800 . ?
O5 C34 1.375(7) . ?
O5 C35 1.375(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C22 1.529(7) . ?
C20 C21 1.523(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C15A C14A 1.527(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.550(7) . ?
O3 C30 1.360(7) . ?
O3 C31 1.350(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 O7 1.362(7) . ?
C38 C37 1.549(7) . ?
C14A H14A 1.0000 . ?
C14A C16A 1.523(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O6 C37 1.370(7) . ?
O6 C36 1.348(7) . ?
O2 C29 1.359(7) . ?
O2 C40 1.350(7) . ?
O4 C33 1.366(7) . ?
O4 C32 1.365(7) . ?
O7 C39 1.383(7) . ?
C17A H17A 1.0000 . ?
C17A C18A 1.533(5) . ?
C17A C19A 1.530(6) . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 H21A 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.514(7) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C22A C20A 1.519(8) . ?
C20A H20A 1.0000 . ?
C20A C21A 1.519(8) . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C17 1.529(6) . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.531(7) . ?
C18 H18D 0.9800 . ?
C18 H18E 0.9800 . ?
C18 H18F 0.9800 . ?
C16 H16D 0.9800 . ?
C16 H16E 0.9800 . ?
C16 H16F 0.9800 . ?
C16 C14 1.526(7) . ?
C14 H14 1.0000 . ?
C14 C15 1.532(7) . ?
C15 H15D 0.9800 . ?
C15 H15E 0.9800 . ?
C15 H15F 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.555(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.508(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.555(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C23A C24A 1.3900 . ?
C23A C28A 1.3900 . ?
C24A H24A 0.9500 . ?
C24A C25A 1.3900 . ?
C25A H25A 0.9500 . ?
C25A C26A 1.3900 . ?
C26A H26A 0.9500 . ?
C26A C27A 1.3900 . ?
C27A H27A 0.9500 . ?
C27A C28A 1.3900 . ?
C28A H28A 0.9500 . ?

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
C8 K1 C31 81.1(3) 1_655 . ?
C25 K1 C8 159.5(2) . 1_655 ?
C25 K1 C31 79.2(4) . . ?
C26 K1 C8 173.8(3) . 1_655 ?
C26 K1 C25 25.59(11) . . ?
C26 K1 C31 104.6(4) . . ?
O5 K1 C8 105.0(2) . 1_655 ?
O5 K1 C25 84.6(2) . . ?
O5 K1 C26 76.5(2) . . ?
O5 K1 O6 59.6(2) . . ?
O5 K1 C31 102.07(19) . . ?
O3 K1 C8 72.7(2) . 1_655 ?
O3 K1 C25 86.9(3) . . ?
O3 K1 C26 111.9(3) . . ?
O3 K1 O5 121.5(2) . . ?
O3 K1 O6 165.2(3) . . ?
O3 K1 O2 59.0(3) . . ?
O3 K1 O4 61.7(2) . . ?
O3 K1 O7 116.9(3) . . ?
O3 K1 C31 20.1(2) . . ?
O6 K1 C8 92.6(2) . 1_655 ?
O6 K1 C25 107.8(3) . . ?
O6 K1 C26 82.9(3) . . ?
O6 K1 C31 158.5(2) . . ?
O2 K1 C8 67.7(2) . 1_655 ?
O2 K1 C25 102.8(3) . . ?
O2 K1 C26 110.5(2) . . ?
O2 K1 O5 172.5(3) . . ?
O2 K1 O6 117.7(2) . . ?
O2 K1 C31 79.0(2) . . ?
O4 K1 C8 86.1(2) . 1_655 ?
O4 K1 C25 83.3(3) . . ?
O4 K1 C26 99.8(3) . . ?
O4 K1 O5 59.9(2) . . ?
O4 K1 O6 116.6(3) . . ?
O4 K1 O2 119.8(2) . . ?
O4 K1 C31 42.8(2) . . ?
O7 K1 C8 81.5(2) . 1_655 ?
O7 K1 C25 109.6(3) . . ?
O7 K1 C26 92.5(3) . . ?
O7 K1 O5 120.4(3) . . ?
O7 K1 O6 61.0(3) . . ?
O7 K1 O2 58.0(3) . . ?
O7 K1 O4 167.2(3) . . ?
O7 K1 C31 137.0(3) . . ?
C25A K1 C8 165.8(4) . 1_655 ?
C26A K1 C8 167.5(5) . 1_655 ?
C26A K1 C25A 24.76(19) . . ?
N1 Si1 C20 111.7(2) . . ?
N1 Si1 C14A 106.1(4) . . ?
N1 Si1 C17A 108.4(3) . . ?
N1 Si1 C20A 104.5(5) . . ?
N1 Si1 C17 117.4(4) . . ?
N1 Si1 C14 108.3(3) . . ?
C14A Si1 C17A 110.5(5) . . ?
C20A Si1 C14A 116.9(6) . . ?
C20A Si1 C17A 110.0(6) . . ?
C17 Si1 C20 106.0(4) . . ?
C17 Si1 C14 106.2(5) . . ?
C14 Si1 C20 106.6(4) . . ?
O1 Al1 H 158.8(4) . . ?
N1 Al1 O1 74.74(10) . . ?
N1 Al1 O1 74.74(10) 7_575 . ?
N1 Al1 N1 143.3(2) 7_575 . ?
N1 Al1 C23 108.6(4) . . ?
N1 Al1 C23 94.9(4) 7_575 . ?
N1 Al1 C23A 107.8(8) . . ?
N1 Al1 C23A 95.8(8) 7_575 . ?
N1 Al1 H 100.55(15) . . ?
N1 Al1 H 100.55(15) 7_575 . ?
C23 Al1 O1 97.0(5) . . ?
C23 Al1 H 104.0(6) . . ?
C23A Al1 O1 97.4(9) . . ?
F1 Al1 O1 158.8(4) . . ?
F1 Al1 N1 100.55(15) . . ?
F1 Al1 C23A 103.7(10) . . ?
C1 O1 Al1 107.5(2) 7_575 . ?
C1 O1 Al1 107.5(2) . . ?
C1 O1 C1 115.4(4) 7_575 . ?
Si1 N1 Al1 130.99(19) . . ?
C2 N1 Si1 117.8(3) . . ?
C2 N1 Al1 109.9(3) . . ?
O1 C1 C2 111.9(3) . . ?
C6 C1 O1 121.7(4) . . ?
C6 C1 C2 126.5(4) . . ?
C1 C2 N1 115.6(4) . . ?
C3 C2 N1 130.0(4) . . ?
C3 C2 C1 114.4(3) . . ?
C1 C6 C5 116.7(4) . . ?
C1 C6 C7 116.8(4) . . ?
C5 C6 C7 126.3(3) . . ?
C6 C5 H5 119.4 . . ?
C6 C5 C4 121.2(3) . . ?
C4 C5 H5 119.4 . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 C10 122.3(4) . . ?
C3 C4 C10 118.5(4) . . ?
C2 C3 C4 122.1(4) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C6 C7 C6 108.5(4) 7_575 . ?
C6 C7 C8 107.8(3) 7_575 . ?
C6 C7 C8 107.8(3) . . ?
C9 C7 C6 111.9(3) . . ?
C9 C7 C6 111.9(3) . 7_575 ?
C9 C7 C8 108.7(6) . . ?
C13 C10 C4 112.4(4) . . ?
C13 C10 C12 107.1(5) . . ?
C11 C10 C4 110.4(4) . . ?
C11 C10 C13 108.7(4) . . ?
C11 C10 C12 110.6(5) . . ?
C12 C10 C4 107.7(4) . . ?
K1 C8 H8A 34.0 1_455 . ?
K1 C8 H8B 76.2 1_455 . ?
K1 C8 H8C 129.4 1_455 . ?
C7 C8 K1 115.6(5) . 1_455 ?
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 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C24 C23 Al1 114.0(7) . . ?
C24 C23 C28 120.0 . . ?
C28 C23 Al1 125.8(7) . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
K1 C25 H25 89.1 . . ?
C24 C25 K1 110.0(6) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 K1 71.0(5) . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
K1 C26 H26 82.5 . . ?
C25 C26 K1 83.4(5) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 K1 104.2(5) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 120.0 . . ?
F1A C27 C26 119.7(10) . . ?
F1A C27 C28 120.3(10) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H28 120.0 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9C 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9C C9 H9B 109.5 . . ?
C34 O5 K1 124.5(5) . . ?
C35 O5 K1 120.5(5) . . ?
C35 O5 C34 108.5(6) . . ?
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 . . ?
Si1 C20 H20 106.3 . . ?
C22 C20 Si1 112.8(6) . . ?
C22 C20 H20 106.3 . . ?
C21 C20 Si1 114.8(7) . . ?
C21 C20 H20 106.3 . . ?
C21 C20 C22 109.8(6) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H15A C15A H15B 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
O5 C34 H34A 110.7 . . ?
O5 C34 H34B 110.7 . . ?
O5 C34 C33 105.4(8) . . ?
H34A C34 H34B 108.8 . . ?
C33 C34 H34A 110.7 . . ?
C33 C34 H34B 110.7 . . ?
C30 O3 K1 117.9(7) . . ?
C31 O3 K1 116.9(8) . . ?
C31 O3 C30 112.2(7) . . ?
H38A C38 H38B 108.1 . . ?
O7 C38 H38A 109.6 . . ?
O7 C38 H38B 109.6 . . ?
O7 C38 C37 110.4(10) . . ?
C37 C38 H38A 109.6 . . ?
C37 C38 H38B 109.6 . . ?
Si1 C14A H14A 106.0 . . ?
C15A C14A Si1 109.6(10) . . ?
C15A C14A H14A 106.0 . . ?
C16A C14A Si1 117.7(7) . . ?
C16A C14A C15A 110.7(7) . . ?
C16A C14A H14A 106.0 . . ?
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 . . ?
C37 O6 K1 116.3(7) . . ?
C36 O6 K1 119.2(7) . . ?
C36 O6 C37 111.3(7) . . ?
C29 O2 K1 119.3(6) . . ?
C40 O2 K1 128.4(7) . . ?
C40 O2 C29 112.0(6) . . ?
C33 O4 K1 117.8(7) . . ?
C32 O4 K1 123.1(7) . . ?
C32 O4 C33 111.0(7) . . ?
C38 O7 K1 118.9(7) . . ?
C38 O7 C39 107.5(7) . . ?
C39 O7 K1 123.6(8) . . ?
Si1 C17A H17A 105.3 . . ?
C18A C17A Si1 112.7(8) . . ?
C18A C17A H17A 105.3 . . ?
C19A C17A Si1 117.7(8) . . ?
C19A C17A H17A 105.3 . . ?
C19A C17A C18A 109.4(6) . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H21B C21 H21A 109.5 . . ?
H21C C21 H21A 109.5 . . ?
K1 C30 H30A 149.7 . . ?
K1 C30 H30B 94.7 . . ?
O3 C30 K1 42.2(5) . . ?
O3 C30 H30A 109.5 . . ?
O3 C30 H30B 109.5 . . ?
O3 C30 C29 110.9(9) . . ?
H30A C30 H30B 108.1 . . ?
C29 C30 K1 80.1(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C14A C16A H16A 109.5 . . ?
C14A C16A H16B 109.5 . . ?
C14A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C20A C22A H22D 109.5 . . ?
C20A C22A H22E 109.5 . . ?
C20A C22A H22F 109.5 . . ?
Si1 C20A H20A 105.1 . . ?
C22A C20A Si1 108.1(9) . . ?
C22A C20A H20A 105.1 . . ?
C21A C20A Si1 120.8(14) . . ?
C21A C20A C22A 111.4(8) . . ?
C21A C20A H20A 105.1 . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
C20A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
Si1 C17 H17 107.8 . . ?
C19 C17 Si1 114.3(8) . . ?
C19 C17 H17 107.8 . . ?
C19 C17 C18 110.0(6) . . ?
C18 C17 Si1 109.0(7) . . ?
C18 C17 H17 107.8 . . ?
C17 C18 H18D 109.5 . . ?
C17 C18 H18E 109.5 . . ?
C17 C18 H18F 109.5 . . ?
H18D C18 H18E 109.5 . . ?
H18D C18 H18F 109.5 . . ?
H18E C18 H18F 109.5 . . ?
H16D C16 H16E 109.5 . . ?
H16D C16 H16F 109.5 . . ?
H16E C16 H16F 109.5 . . ?
C14 C16 H16D 109.5 . . ?
C14 C16 H16E 109.5 . . ?
C14 C16 H16F 109.5 . . ?
Si1 C14 H14 103.2 . . ?
C16 C14 Si1 114.3(7) . . ?
C16 C14 H14 103.2 . . ?
C16 C14 C15 109.8(7) . . ?
C15 C14 Si1 120.6(11) . . ?
C15 C14 H14 103.2 . . ?
C14 C15 H15D 109.5 . . ?
C14 C15 H15E 109.5 . . ?
C14 C15 H15F 109.5 . . ?
H15D C15 H15E 109.5 . . ?
H15D C15 H15F 109.5 . . ?
H15E C15 H15F 109.5 . . ?
O5 C35 H35A 108.6 . . ?
O5 C35 H35B 108.6 . . ?
O5 C35 C36 114.5(7) . . ?
H35A C35 H35B 107.6 . . ?
C36 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
O2 C29 C30 116.7(9) . . ?
O2 C29 H29A 108.1 . . ?
O2 C29 H29B 108.1 . . ?
C30 C29 H29A 108.1 . . ?
C30 C29 H29B 108.1 . . ?
H29A C29 H29B 107.3 . . ?
O2 C40 H40A 109.4 . . ?
O2 C40 H40B 109.4 . . ?
O2 C40 C39 111.0(10) . . ?
H40A C40 H40B 108.0 . . ?
C39 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
O7 C39 C40 117.9(10) . . ?
O7 C39 H39A 107.8 . . ?
O7 C39 H39B 107.8 . . ?
C40 C39 H39A 107.8 . . ?
C40 C39 H39B 107.8 . . ?
H39A C39 H39B 107.2 . . ?
C38 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
O6 C37 C38 112.2(10) . . ?
O6 C37 H37A 109.2 . . ?
O6 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C34 C33 H33A 107.4 . . ?
C34 C33 H33B 107.4 . . ?
O4 C33 C34 119.6(9) . . ?
O4 C33 H33A 107.4 . . ?
O4 C33 H33B 107.4 . . ?
H33A C33 H33B 107.0 . . ?
K1 C31 H31A 111.8 . . ?
K1 C31 H31B 136.3 . . ?
O3 C31 K1 43.0(6) . . ?
O3 C31 H31A 106.4 . . ?
O3 C31 H31B 106.4 . . ?
O3 C31 C32 123.8(11) . . ?
H31A C31 H31B 106.4 . . ?
C32 C31 K1 82.6(7) . . ?
C32 C31 H31A 106.4 . . ?
C32 C31 H31B 106.4 . . ?
O6 C36 C35 110.7(9) . . ?
O6 C36 H36A 109.5 . . ?
O6 C36 H36B 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
O4 C32 C31 109.7(10) . . ?
O4 C32 H32A 109.7 . . ?
O4 C32 H32B 109.7 . . ?
C31 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C24A C23A Al1 123.4(13) . . ?
C24A C23A C28A 120.0 . . ?
C28A C23A Al1 116.5(13) . . ?
C23A C24A H24A 120.0 . . ?
C23A C24A C25A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
K1 C25A H25A 93.2 . . ?
C24A C25A K1 108.0(10) . . ?
C24A C25A H25A 120.0 . . ?
C26A C25A K1 68.6(9) . . ?
C26A C25A C24A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
K1 C26A H26A 83.8 . . ?
C25A C26A K1 86.7(10) . . ?
C25A C26A H26A 120.0 . . ?
C25A C26A C27A 120.0 . . ?
C27A C26A K1 99.5(9) . . ?
C27A C26A H26A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C23A C28A H28A 120.0 . . ?
C27A C28A C23A 120.0 . . ?
C27A C28A H28A 120.0 . . ?

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 C25 C26 C27 -102.6(6) . . . . ?
K1 C26 C27 C28 -90.6(6) . . . . ?
K1 C26 C27 F1A 88.3(11) . . . . ?
K1 O5 C34 C33 28.3(13) . . . . ?
K1 O5 C35 C36 -21.8(13) . . . . ?
K1 O3 C30 C29 -46.0(13) . . . . ?
K1 O3 C31 C32 18.8(19) . . . . ?
K1 O6 C37 C38 38.5(14) . . . . ?
K1 O6 C36 C35 -43.5(12) . . . . ?
K1 O2 C29 C30 5.8(15) . . . . ?
K1 O2 C40 C39 7.1(17) . . . . ?
K1 O4 C33 C34 35.9(16) . . . . ?
K1 O4 C32 C31 -16.0(16) . . . . ?
K1 O7 C39 C40 -9.1(17) . . . . ?
K1 C30 C29 O2 -4.0(10) . . . . ?
K1 C31 C32 O4 10.4(11) . . . . ?
K1 C25A C26A C27A -99.1(10) . . . . ?
K1 C26A C27A C28A -91.6(11) . . . . ?
Si1 N1 C2 C1 134.8(3) . . . . ?
Si1 N1 C2 C3 -45.6(6) . . . . ?
Al1 O1 C1 C2 30.5(4) . . . . ?
Al1 O1 C1 C6 -150.5(3) . . . . ?
Al1 N1 C2 C1 -33.4(4) . . . . ?
Al1 N1 C2 C3 146.2(4) . . . . ?
Al1 C23 C24 C25 -175.9(10) . . . . ?
Al1 C23 C28 C27 175.4(12) . . . . ?
Al1 C23A C24A C25A -176(2) . . . . ?
Al1 C23A C28A C27A 176(2) . . . . ?
O1 C1 C2 N1 -0.3(5) . . . . ?
O1 C1 C2 C3 180.0(4) . . . . ?
O1 C1 C6 C5 -179.5(4) . . . . ?
O1 C1 C6 C7 -4.6(6) . . . . ?
N1 Si1 C14A C15A 151.1(9) . . . . ?
N1 Si1 C14A C16A -81.4(8) . . . . ?
N1 Si1 C20A C22A -60.3(11) . . . . ?
N1 Si1 C20A C21A 169.7(13) . . . . ?
N1 Si1 C17 C19 -66.8(8) . . . . ?
N1 Si1 C17 C18 56.8(8) . . . . ?
N1 C2 C3 C4 179.0(4) . . . . ?
C1 O1 C1 C2 150.4(3) 7_575 . . . ?
C1 O1 C1 C6 -30.6(6) 7_575 . . . ?
C1 C2 C3 C4 -1.3(6) . . . . ?
C1 C6 C5 C4 0.6(6) . . . . ?
C1 C6 C7 C6 36.6(6) . . . 7_575 ?
C1 C6 C7 C8 -79.9(5) . . . . ?
C1 C6 C7 C9 160.6(5) . . . . ?
C2 C1 C6 C5 -0.6(6) . . . . ?
C2 C1 C6 C7 174.2(4) . . . . ?
C6 C1 C2 N1 -179.3(4) . . . . ?
C6 C1 C2 C3 1.0(6) . . . . ?
C6 C5 C4 C3 -1.0(6) . . . . ?
C6 C5 C4 C10 176.3(4) . . . . ?
C6 C7 C8 K1 -121.5(3) . . . 1_455 ?
C6 C7 C8 K1 121.5(3) 7_575 . . 1_455 ?
C5 C6 C7 C6 -149.0(3) . . . 7_575 ?
C5 C6 C7 C8 94.4(5) . . . . ?
C5 C6 C7 C9 -25.0(7) . . . . ?
C5 C4 C3 C2 1.4(7) . . . . ?
C5 C4 C10 C13 10.1(6) . . . . ?
C5 C4 C10 C11 131.6(5) . . . . ?
C5 C4 C10 C12 -107.6(5) . . . . ?
C3 C4 C10 C13 -172.5(4) . . . . ?
C3 C4 C10 C11 -51.0(6) . . . . ?
C3 C4 C10 C12 69.8(6) . . . . ?
C7 C6 C5 C4 -173.7(4) . . . . ?
C10 C4 C3 C2 -176.0(4) . . . . ?
C23 C24 C25 K1 79.0(5) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
C24 C25 C26 K1 102.6(6) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C25 C26 C27 F1A 178.9(13) . . . . ?
C26 C27 C28 C23 0.0 . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
C9 C7 C8 K1 0.000(1) . . . 1_455 ?
O5 C34 C33 O4 -41.2(17) . . . . ?
O5 C35 C36 O6 42.3(15) . . . . ?
C20 Si1 N1 Al1 140.5(3) . . . . ?
C20 Si1 N1 C2 -24.8(4) . . . . ?
C20 Si1 C17 C19 58.8(8) . . . . ?
C20 Si1 C17 C18 -177.6(7) . . . . ?
C34 O5 C35 C36 -174.8(10) . . . . ?
O3 C30 C29 O2 25.4(17) . . . . ?
O3 C31 C32 O4 -2(2) . . . . ?
C38 O7 C39 C40 -154.0(13) . . . . ?
C14A Si1 N1 Al1 -1.5(4) . . . . ?
C14A Si1 N1 C2 -166.8(4) . . . . ?
C14A Si1 C20A C22A 56.5(12) . . . . ?
C14A Si1 C20A C21A -73.4(14) . . . . ?
O2 C40 C39 O7 1.5(19) . . . . ?
O7 C38 C37 O6 -53.2(17) . . . . ?
C17A Si1 N1 Al1 -120.2(4) . . . . ?
C17A Si1 N1 C2 74.5(5) . . . . ?
C17A Si1 C14A C15A -91.7(10) . . . . ?
C17A Si1 C14A C16A 35.9(9) . . . . ?
C17A Si1 C20A C22A -176.4(9) . . . . ?
C17A Si1 C20A C21A 53.6(14) . . . . ?
C30 O3 C31 K1 140.7(13) . . . . ?
C30 O3 C31 C32 159.5(14) . . . . ?
C20A Si1 N1 Al1 122.6(5) . . . . ?
C20A Si1 N1 C2 -42.7(6) . . . . ?
C20A Si1 C14A C15A 35.1(12) . . . . ?
C20A Si1 C14A C16A 162.7(8) . . . . ?
C17 Si1 N1 Al1 -96.8(4) . . . . ?
C17 Si1 N1 C2 97.9(5) . . . . ?
C14 Si1 N1 Al1 23.3(4) . . . . ?
C14 Si1 N1 C2 -141.9(4) . . . . ?
C14 Si1 C17 C19 171.9(7) . . . . ?
C14 Si1 C17 C18 -64.5(8) . . . . ?
F1A C27 C28 C23 -178.9(14) . . . . ?
C35 O5 C34 C33 -179.9(10) . . . . ?
C29 O2 C40 C39 -165.6(12) . . . . ?
C40 O2 C29 C30 179.3(13) . . . . ?
C37 C38 O7 K1 41.8(14) . . . . ?
C37 C38 O7 C39 -171.3(11) . . . . ?
C37 O6 C36 C35 176.9(11) . . . . ?
C33 O4 C32 C31 -163.8(13) . . . . ?
C31 O3 C30 K1 -140.3(13) . . . . ?
C31 O3 C30 C29 173.7(12) . . . . ?
C36 O6 C37 C38 179.4(11) . . . . ?
C32 O4 C33 C34 -174.4(13) . . . . ?
C23A C24A C25A K1 75.2(9) . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
C24A C23A C28A C27A 0.0 . . . . ?
C24A C25A C26A K1 99.1(10) . . . . ?
C24A C25A C26A C27A 0.0 . . . . ?
C25A C26A C27A C28A 0.0 . . . . ?
C26A C27A C28A C23A 0.0 . . . . ?
C28A C23A C24A C25A 0.0 . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.232
_oxdiff_exptl_absorpt_empirical_full_min 0.598
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-4
_database_code_depnum_ccdc_archive 'CCDC 2432685'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
Australia
;
_audit_update_record             
;
2025-03-20 deposited with the CCDC.	2025-05-12 downloaded from the CCDC.
;
_audit_creation_date             2025-03-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.06 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C12 H24 K O6, C41 H70 Al N2 O Si2, 1.5(C5 H12)'
_chemical_formula_sum            'C60.50 H112 Al K N2 O7 Si2'
_chemical_formula_weight         1101.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         C52H74AlKN2O7Si2
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.8565(3)
_cell_length_b                   22.3423(5)
_cell_length_c                   19.5531(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.317(2)
_cell_angle_gamma                90
_cell_volume                     6767.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11603
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.3820
_cell_measurement_theta_min      3.0410
_shelx_estimated_absorpt_T_max   0.840
_shelx_estimated_absorpt_T_min   0.704
_exptl_absorpt_coefficient_mu    1.510
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63354
_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_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2420
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43199
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.494
_diffrn_reflns_theta_max         66.494
_diffrn_reflns_theta_min         3.044
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00  26.00   0.50    2.00    --  -46.57  92.00 168.00  204
  2  ω     13.00  59.00   0.50    2.00    --   46.57 -92.00  55.00   92
  3  ω     -8.00  24.00   0.50    2.00    --  -46.57  19.00 -60.00   64
  4  ω     -8.00  26.00   0.50    2.00    --  -46.57  19.00 -90.00   68
  5  ω      1.00  27.00   0.50    2.00    --  -46.57  19.00-120.00   52
  6  ω     -3.00  29.00   0.50    2.00    --  -46.57  19.00 -30.00   64
  7  ω     -7.00  20.00   0.50    2.00    --  -46.57  38.00 -30.00   54
  8  ω     16.00  41.00   0.50    2.00    --   46.57  91.00 -62.59   50
  9  ω     56.00 105.00   0.50    8.00    --  107.75 -92.00  55.00   98
 10  ω    102.00 166.00   0.50    8.00    --  107.75  92.00 168.00  128
 11  ω     36.00  65.00   0.50    8.00    --  107.75 -45.00 150.00   58
 12  ω     32.00  58.00   0.50    8.00    --  107.75 -30.00 -90.00   52
 13  ω     33.00  59.00   0.50    8.00    --  107.75 -30.00  30.00   52
 14  ω     32.00  58.00   0.50    8.00    --  107.75 -30.00  90.00   52
 15  ω     35.00  64.00   0.50    8.00    --  107.75 -45.00  30.00   58
 16  ω     36.00  71.00   0.50    8.00    --  107.75 -45.00  60.00   70
 17  ω     33.00  58.00   0.50    8.00    --  107.75 -30.00  60.00   50
 18  ω     52.00  92.00   0.50    8.00    --  107.75 -61.00  90.00   80
 19  ω     40.00  65.00   0.50    8.00    --  107.75 -45.00 -60.00   50
 20  ω     33.00  58.00   0.50    8.00    --  107.75 -30.00 -60.00   50
 21  ω     35.00  71.00   0.50    8.00    --  107.75 -45.00-120.00   72
 22  ω     32.00  59.00   0.50    8.00    --  107.75 -30.00-120.00   54
 23  ω     38.00  73.00   0.50    8.00    --  107.75 -45.00-180.00   70
 24  ω     34.00  59.00   0.50    8.00    --  107.75 -30.00   0.00   50
 25  ω     38.00  73.00   0.50    8.00    --  107.75 -45.00 120.00   70
 26  ω     33.00  58.00   0.50    8.00    --  107.75 -30.00-180.00   50
 27  ω     55.00  95.00   0.50    8.00    --  107.75 -95.00 150.00   80
 28  ω     62.00  90.00   0.50    8.00    --  107.75 -95.00 -60.00   56
 29  ω     40.00  69.00   0.50    8.00    --  107.75 -45.00-150.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0170863000
_diffrn_orient_matrix_UB_12      0.0235601000
_diffrn_orient_matrix_UB_13      0.0698633000
_diffrn_orient_matrix_UB_21      0.0355668000
_diffrn_orient_matrix_UB_22      -0.0587623000
_diffrn_orient_matrix_UB_23      0.0361877000
_diffrn_orient_matrix_UB_31      0.0912686000
_diffrn_orient_matrix_UB_32      0.0273297000
_diffrn_orient_matrix_UB_33      0.0177482000
_diffrn_oxdiff_ac3_digest_hkl    01a8e72081a8a799d770c24bac098716c05552
_diffrn_oxdiff_digest_hkl        
;
014722cfc2dfdb309dc6f09750b4e6fa5d7ec4
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8299
_reflns_number_total             11922
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1103
_refine_ls_number_reflns         11922
_refine_ls_number_restraints     756
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0851
_refine_ls_restrained_S_all      1.107
_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)+(0.1625P)²+2.6926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2492
_refine_ls_wR_factor_ref         0.2762
_refine_special_details          ?
_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. Restrained distances
 C43-C42 = C45-C44 = C47-C46 = C49-C48 = C51-C50 = C53-C52
 1.53 with sigma of 0.008
 O2-C53 = O2-C42 = O3-C43 = O3-C44 = O4-C45 = O4-C46 = O5-C47 = O5-C48 = O6-
 C49 = O6-C50 = O7-C51 = O7-C52
 1.4 with sigma of 0.008
 C43A-C42A = C53A-C52A = C51A-C50A = C49A-C48A = C47A-C46A = C45A-C44A
 1.53 with sigma of 0.008
 O3A-C43A = O3A-C44A = O4A-C45A = O4A-C46A = O5A-C47A = O5A-C48A = O6A-C49A =
 O6A-C50A = O7A-C51A = O7A-C52A = O2A-C53A = O2A-C42A
 1.4 with sigma of 0.008
 C14-C15 = C14-C16 = C14-C17 = C14A-C15A = C14A-C16A = C14A-C17A
 1.53 with sigma of 0.008
 C23A-C20 = C23-C20 = C21A-C20 = C21-C20 = C22A-C20 = C22-C20
 1.53 with sigma of 0.008
 Si1-C24 = Si1-C27 = Si1-C30 = Si2-C36 = Si2-C39 = Si2-C33
 1.87 with sigma of 0.008
 C25-C24 = C26-C24 = C28-C27 = C29-C27 = C32-C30 = C31-C30 = C35-C33 = C34-C33
 = C37-C36 = C38-C36 = C40-C39 = C41-C39
 1.53 with sigma of 0.008
 Si1A-C24A = Si1A-C27A = Si1A-C30A = Si2A-C36A = Si2A-C39A = Si2A-C33A
 1.87 with sigma of 0.008
 C25A-C24A = C26A-C24A = C28A-C27A = C32A-C30A = C31A-C30A = C37A-C36A = C38A-
 C36A = C40A-C39A = C41A-C39A = C35A-C33A = C34A-C33A
 1.53 with sigma of 0.008
 C27A-C29A
 1.53 with sigma of 0.008
 C54-C55 = C55-C56 = C56-C57 = C57-C58
 1.53 with sigma of 0.008
 C54A-C55A = C55A-C56A = C56A-C57A = C57A-C58A
 1.53 with sigma of 0.008
 C59-C60 = C60-C61 = C61-C62 = C62-C63
 1.53 with sigma of 0.008
 C15-C16 = C16-C17 = C17-C15 = C15A-C16A = C16A-C17A = C17A-C15A
 2.5 with sigma of 0.008
 C21-C22 = C22-C23 = C23-C21 = C21A-C22A = C22A-C23A = C23A-C21A
 2.5 with sigma of 0.008
 C40-C41
 2.5 with sigma of 0.008
 Si2-C40 = Si2-C41
 2.9 with sigma of 0.008
 C35A-C34A
 2.5 with sigma of 0.008
 Si2A-C34A = Si2A-C35A
 2.9 with sigma of 0.008
 C54-C56 = C55-C57 = C56-C58
 2.5 with sigma of 0.008
 C54A-C56A = C55A-C57A = C56A-C58A
 2.5 with sigma of 0.008
 C59-C61 = C60-C62 = C61-C63
 2.5 with sigma of 0.008
 C29A-C28A
 2.5 with sigma of 0.008
 C29A-Si1A = C28A-Si1A
 2.9 with sigma of 0.008
3. Uiso/Uaniso restraints and constraints
C14 \\sim C14A \\sim C15 \\sim C15A \\sim C16 \\sim C16A \\sim C17 \\sim C17A:
within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C20 \\sim C21 \\sim C21A \\sim C22 \\sim C22A \\sim C23 \\sim C23A: within 2A
with sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
Si1 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim
C31 \\sim C32: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
Si2 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim
C40 \\sim C41: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
Si1A \\sim C24A \\sim C25A \\sim C26A \\sim C27A \\sim C28A \\sim C29A \\sim
C30A \\sim C31A \\sim C32A: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
Si2A \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim C37A \\sim C38A \\sim
C39A \\sim C40A \\sim C41A: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
C54A \\sim C55A \\sim C56A \\sim C57A \\sim C58A: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01 within 2A
C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim C42 \\sim C43 \\sim C44
\\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52
\\sim C53: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
within 2A
O2A \\sim O3A \\sim O4A \\sim O5A \\sim O6A \\sim O7A \\sim C42A \\sim C43A
\\sim C44A \\sim C45A \\sim C46A \\sim C47A \\sim C48A \\sim C49A \\sim C50A
\\sim C51A \\sim C52A \\sim C53A: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
Uanis(C11) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=Sof(O7A)=Sof(C42A)=Sof(H42C)=
 Sof(H42D)=Sof(C43A)=Sof(H43C)=Sof(H43D)=Sof(C44A)=Sof(H44C)=Sof(H44D)=
 Sof(C45A)=Sof(H45C)=Sof(H45D)=Sof(C46A)=Sof(H46C)=Sof(H46D)=Sof(C47A)=
 Sof(H47C)=Sof(H47D)=Sof(C48A)=Sof(H48C)=Sof(H48D)=Sof(C49A)=Sof(H49C)=
 Sof(H49D)=Sof(C50A)=Sof(H50C)=Sof(H50D)=Sof(C51A)=Sof(H51C)=Sof(H51D)=
 Sof(C52A)=Sof(H52C)=Sof(H52D)=Sof(C53A)=Sof(H53C)=Sof(H53D)=1-FVAR(1)
 Sof(O2)=Sof(O3)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(O7)=Sof(C42)=Sof(H42A)=Sof(H42B)=
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C45)=Sof(H45A)=
 Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(C48)=
 Sof(H48A)=Sof(H48B)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C50)=Sof(H50A)=Sof(H50B)=
 Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C53)=Sof(H53A)=
 Sof(H53B)=FVAR(1)
 Sof(C14A)=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(C14)=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)
 Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22A)=Sof(H22D)=Sof(H22E)=
 Sof(H22F)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(3)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(3)
 Sof(Si1A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=
 Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27A)=Sof(H27A)=Sof(C28A)=
 Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C32A)=
 Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(4)
 Sof(Si1)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=
 Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28A)=Sof(H28B)=
 Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(H30)=Sof(C31)=
 Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(4)
 Sof(Si2A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=
 Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C36A)=Sof(H36A)=Sof(C37A)=
 Sof(H37D)=Sof(H37E)=Sof(H37F)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=
 Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C41A)=
 Sof(H41D)=Sof(H41E)=Sof(H41F)=1-FVAR(5)
 Sof(Si2)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35)=
 Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37A)=Sof(H37B)=
 Sof(H37C)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39)=Sof(C40)=
 Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(5)
 Fixed Sof: C54(0.5) H54A(0.5) H54B(0.5) H54C(0.5) C54A(0.5) H54D(0.5)
 H54E(0.5) H54F(0.5) C55(0.5) H55A(0.5) H55B(0.5) C55A(0.5) H55C(0.5) H55D(0.5)
 C56(0.5) H56A(0.5) H56B(0.5) C56A(0.5) H56C(0.5) H56D(0.5) C57(0.5) H57A(0.5)
 H57B(0.5) C57A(0.5) H57C(0.5) H57D(0.5) C58(0.5) H58A(0.5) H58B(0.5) H58C(0.5)
 C58A(0.5) H58D(0.5) H58E(0.5) H58F(0.5) C59(0.5) H59A(0.5) H59B(0.5) H59C(0.5)
 C60(0.5) H60A(0.5) H60B(0.5) C61(0.5) H61A(0.5) H61B(0.5) C62(0.5) H62A(0.5)
 H62B(0.5) C63(0.5) H63A(0.5) H63B(0.5) H63C(0.5)
5.a Ternary CH refined with riding coordinates:
 C24(H24), C24A(H24A), C27(H27), C27A(H27A), C30(H30), C30A(H30A), C33(H33),
 C33A(H33A), C36(H36), C36A(H36A), C39(H39), C39A(H39A)
5.b Secondary CH2 refined with riding coordinates:
 C42(H42A,H42B), C42A(H42C,H42D), C43(H43A,H43B), C43A(H43C,H43D), C44(H44A,
 H44B), C44A(H44C,H44D), C45(H45A,H45B), C45A(H45C,H45D), C46(H46A,H46B),
 C46A(H46C,H46D), C47(H47A,H47B), C47A(H47C,H47D), C48(H48A,H48B), C48A(H48C,
 H48D), C49(H49A,H49B), C49A(H49C,H49D), C50(H50A,H50B), C50A(H50C,H50D),
 C51(H51A,H51B), C51A(H51C,H51D), C52(H52A,H52B), C52A(H52C,H52D), C53(H53A,
 H53B), C53A(H53C,H53D), C55(H55A,H55B), C55A(H55C,H55D), C56(H56A,H56B),
 C56A(H56C,H56D), C57(H57A,H57B), C57A(H57C,H57D), C60(H60A,H60B), C61(H61A,
 H61B), C62(H62A,H62B)
5.c Me refined with riding coordinates:
 C54(H54A,H54B,H54C), C54A(H54D,H54E,H54F), C58(H58A,H58B,H58C), C58A(H58D,
 H58E,H58F), C59(H59A,H59B,H59C), C63(H63A,H63B,H63C)
5.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C11(H11)
5.e 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), C25A(H25D,H25E,H25F), C26(H26A,H26B,H26C), C26A(H26D,H26E,
 H26F), C28(H28A,H28B,H28C), C28A(H28D,H28E,H28F), C29(H29A,H29B,H29C),
 C29A(H29D,H29E,H29F), C31(H31A,H31B,H31C), C31A(H31D,H31E,H31F), C32(H32A,H32B,
 H32C), C32A(H32D,H32E,H32F), C34(H34A,H34B,H34C), C34A(H34D,H34E,H34F),
 C35(H35A,H35B,H35C), C35A(H35D,H35E,H35F), C37(H37A,H37B,H37C), C37A(H37D,H37E,
 H37F), C38(H38A,H38B,H38C), C38A(H38D,H38E,H38F), C40(H40A,H40B,H40C),
 C40A(H40D,H40E,H40F), C41(H41A,H41B,H41C), C41A(H41D,H41E,H41F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.51601(5) 0.86672(3) 0.51954(5) 0.0755(3) Uani 1 1 d . . . . .
Si1 Si 0.76346(17) 0.66294(12) 0.55850(12) 0.0802(7) Uani 0.836(7) 1 d D U P A
1
Si1A Si 0.7782(8) 0.6766(7) 0.5394(9) 0.095(4) Uani 0.164(7) 1 d D U P A 2
Si2 Si 0.54637(17) 0.69267(13) 0.75182(17) 0.0729(7) Uani 0.674(9) 1 d D U P B
1
Si2A Si 0.5396(4) 0.6806(3) 0.7190(6) 0.095(2) Uani 0.326(9) 1 d D U P B 2
Al1 Al 0.64409(7) 0.75832(5) 0.62801(7) 0.0777(3) Uani 1 1 d . . . . .
O1 O 0.72946(13) 0.81188(10) 0.68978(12) 0.0631(6) Uani 1 1 d . . . . .
O2 O 0.6215(5) 0.9622(3) 0.5860(4) 0.0838(16) Uani 0.542(5) 1 d D U P C 1
O2A O 0.6362(6) 0.9577(4) 0.5573(5) 0.094(2) Uani 0.458(5) 1 d D U P C 2
O3 O 0.6339(5) 0.9343(3) 0.4499(4) 0.1006(17) Uani 0.542(5) 1 d D U P C 1
O3A O 0.6033(5) 0.9099(4) 0.4212(5) 0.103(2) Uani 0.458(5) 1 d D U P C 2
O4 O 0.5259(6) 0.8470(4) 0.3761(4) 0.118(2) Uani 0.542(5) 1 d D U P C 1
O4A O 0.4746(5) 0.8211(3) 0.3924(4) 0.101(2) Uani 0.458(5) 1 d D U P C 2
O5 O 0.3739(5) 0.8191(3) 0.4203(4) 0.1068(19) Uani 0.542(5) 1 d D U P C 1
O5A O 0.3417(5) 0.8247(3) 0.4620(5) 0.099(2) Uani 0.458(5) 1 d D U P C 2
O6 O 0.3684(4) 0.8410(3) 0.5588(4) 0.1028(17) Uani 0.542(5) 1 d D U P C 1
O6A O 0.3769(5) 0.8755(4) 0.5958(5) 0.099(2) Uani 0.458(5) 1 d D U P C 2
O7 O 0.4718(4) 0.9335(3) 0.6296(3) 0.0936(16) Uani 0.542(5) 1 d D U P C 1
O7A O 0.5087(5) 0.9578(4) 0.6343(5) 0.102(2) Uani 0.458(5) 1 d D U P C 2
N1 N 0.75903(19) 0.72001(14) 0.61755(17) 0.0747(8) Uani 1 1 d . . . . .
N2 N 0.60942(18) 0.74662(15) 0.7234(2) 0.0795(9) Uani 1 1 d . . . . .
C1 C 0.81739(19) 0.80112(15) 0.69196(17) 0.0601(8) Uani 1 1 d . . . . .
C2 C 0.8315(2) 0.75210(17) 0.65194(18) 0.0674(8) Uani 1 1 d . . . . .
C3 C 0.9187(2) 0.7426(2) 0.6526(2) 0.0773(10) Uani 1 1 d . . . . .
H3 H 0.934003 0.710643 0.625569 0.093 Uiso 1 1 calc R U . . .
C4 C 0.9839(2) 0.7778(2) 0.6910(2) 0.0780(10) Uani 1 1 d . . . . .
C5 C 0.9637(2) 0.82442(19) 0.7321(2) 0.0727(9) Uani 1 1 d . . . . .
H5 H 1.008421 0.848059 0.759270 0.087 Uiso 1 1 calc R U . . .
C6 C 0.8767(2) 0.83633(16) 0.73322(18) 0.0643(8) Uani 1 1 d . . . . .
C7 C 0.8442(2) 0.88687(16) 0.7741(2) 0.0701(9) Uani 1 1 d . . . . .
C8 C 0.7651(2) 0.86212(16) 0.7992(2) 0.0688(9) Uani 1 1 d . . . . .
C9 C 0.7440(3) 0.87612(19) 0.8631(2) 0.0817(11) Uani 1 1 d . . . . .
H9 H 0.778316 0.903706 0.894113 0.098 Uiso 1 1 calc R U . . .
C10 C 0.6732(3) 0.8497(2) 0.8809(2) 0.0886(12) Uani 1 1 d . . . . .
C11 C 0.6261(3) 0.8076(2) 0.8374(2) 0.0849(12) Uani 1 1 d . U . . .
H11 H 0.578635 0.789135 0.851600 0.102 Uiso 1 1 calc R U . . .
C12 C 0.6452(2) 0.78998(18) 0.7710(2) 0.0742(10) Uani 1 1 d . . . . .
C13 C 0.7123(2) 0.82412(16) 0.75573(19) 0.0654(9) Uani 1 1 d . . . . .
C14 C 1.0783(5) 0.7623(4) 0.6880(4) 0.1049(18) Uani 0.669(9) 1 d D U P D 1
C14A C 1.0789(10) 0.7792(7) 0.6789(7) 0.108(2) Uani 0.331(9) 1 d D U P D 2
C15 C 1.1002(6) 0.8022(4) 0.6306(5) 0.124(2) Uani 0.669(9) 1 d D U P D 1
H15A H 1.158204 0.792487 0.624005 0.186 Uiso 0.669(9) 1 calc R U P D 1
H15B H 1.098381 0.844312 0.644405 0.186 Uiso 0.669(9) 1 calc R U P D 1
H15C H 1.058109 0.795500 0.586745 0.186 Uiso 0.669(9) 1 calc R U P D 1
C15A C 1.0734(10) 0.7948(9) 0.6011(7) 0.107(3) Uani 0.331(9) 1 d D U P D 2
H15D H 1.047369 0.834484 0.591110 0.161 Uiso 0.331(9) 1 calc R U P D 2
H15E H 1.037930 0.764927 0.571429 0.161 Uiso 0.331(9) 1 calc R U P D 2
H15F H 1.131607 0.794936 0.591456 0.161 Uiso 0.331(9) 1 calc R U P D 2
C16 C 1.0928(5) 0.6967(3) 0.6685(4) 0.101(2) Uani 0.669(9) 1 d D U P D 1
H16A H 1.154553 0.689897 0.671377 0.151 Uiso 0.669(9) 1 calc R U P D 1
H16B H 1.060910 0.688812 0.620642 0.151 Uiso 0.669(9) 1 calc R U P D 1
H16C H 1.072288 0.669810 0.701006 0.151 Uiso 0.669(9) 1 calc R U P D 1
C16A C 1.1143(11) 0.7155(7) 0.6914(10) 0.116(3) Uani 0.331(9) 1 d D U P D 2
H16D H 1.165621 0.711252 0.671296 0.174 Uiso 0.331(9) 1 calc R U P D 2
H16E H 1.070207 0.686798 0.669054 0.174 Uiso 0.331(9) 1 calc R U P D 2
H16F H 1.129930 0.707560 0.741812 0.174 Uiso 0.331(9) 1 calc R U P D 2
C17 C 1.1394(4) 0.7768(5) 0.7580(4) 0.117(2) Uani 0.669(9) 1 d D U P D 1
H17A H 1.123654 0.752623 0.795210 0.176 Uiso 0.669(9) 1 calc R U P D 1
H17B H 1.134743 0.819344 0.768681 0.176 Uiso 0.669(9) 1 calc R U P D 1
H17C H 1.198903 0.767624 0.754837 0.176 Uiso 0.669(9) 1 calc R U P D 1
C17A C 1.1409(9) 0.8232(9) 0.7244(9) 0.120(3) Uani 0.331(9) 1 d D U P D 2
H17D H 1.200406 0.813628 0.721523 0.180 Uiso 0.331(9) 1 calc R U P D 2
H17E H 1.134934 0.820005 0.773085 0.180 Uiso 0.331(9) 1 calc R U P D 2
H17F H 1.127127 0.864102 0.707535 0.180 Uiso 0.331(9) 1 calc R U P D 2
C18 C 0.9147(3) 0.9084(2) 0.8356(2) 0.0911(12) Uani 1 1 d . . . . .
H18A H 0.932879 0.875068 0.867993 0.137 Uiso 1 1 calc R U . . .
H18B H 0.891852 0.940802 0.860210 0.137 Uiso 1 1 calc R U . . .
H18C H 0.964252 0.923064 0.817984 0.137 Uiso 1 1 calc R U . . .
C19 C 0.8166(3) 0.93961(18) 0.7242(3) 0.0877(11) Uani 1 1 d . . . . .
H19A H 0.866976 0.955466 0.708698 0.132 Uiso 1 1 calc R U . . .
H19B H 0.791507 0.971090 0.748603 0.132 Uiso 1 1 calc R U . . .
H19C H 0.773513 0.925990 0.683524 0.132 Uiso 1 1 calc R U . . .
C20 C 0.6436(3) 0.8685(2) 0.9478(3) 0.1198(17) Uani 1 1 d D U . . .
C21 C 0.7176(5) 0.8653(5) 1.0104(4) 0.128(3) Uani 0.633(8) 1 d D U P E 1
H21A H 0.738595 0.823960 1.016766 0.192 Uiso 0.633(8) 1 calc R U P E 1
H21B H 0.697941 0.878295 1.052238 0.192 Uiso 0.633(8) 1 calc R U P E 1
H21C H 0.764379 0.891438 1.002884 0.192 Uiso 0.633(8) 1 calc R U P E 1
C21A C 0.7112(8) 0.9119(7) 0.9901(8) 0.133(3) Uani 0.367(8) 1 d D U P E 2
H21D H 0.768606 0.893623 0.997569 0.200 Uiso 0.367(8) 1 calc R U P E 2
H21E H 0.696729 0.920292 1.035406 0.200 Uiso 0.367(8) 1 calc R U P E 2
H21F H 0.711085 0.949408 0.963981 0.200 Uiso 0.367(8) 1 calc R U P E 2
C22 C 0.5729(6) 0.8236(4) 0.9630(5) 0.139(3) Uani 0.633(8) 1 d D U P E 1
H22A H 0.516124 0.835449 0.935663 0.208 Uiso 0.633(8) 1 calc R U P E 1
H22B H 0.572240 0.824595 1.012959 0.208 Uiso 0.633(8) 1 calc R U P E 1
H22C H 0.586485 0.783031 0.949729 0.208 Uiso 0.633(8) 1 calc R U P E 1
C22A C 0.6297(12) 0.8163(5) 0.9925(8) 0.136(3) Uani 0.367(8) 1 d D U P E 2
H22D H 0.589380 0.787983 0.964473 0.204 Uiso 0.367(8) 1 calc R U P E 2
H22E H 0.605841 0.830533 1.031855 0.204 Uiso 0.367(8) 1 calc R U P E 2
H22F H 0.685005 0.796217 1.010517 0.204 Uiso 0.367(8) 1 calc R U P E 2
C23 C 0.6027(7) 0.9295(4) 0.9359(6) 0.132(3) Uani 0.633(8) 1 d D U P E 1
H23A H 0.646711 0.959116 0.931341 0.198 Uiso 0.633(8) 1 calc R U P E 1
H23B H 0.576989 0.940045 0.975604 0.198 Uiso 0.633(8) 1 calc R U P E 1
H23C H 0.557633 0.928981 0.892860 0.198 Uiso 0.633(8) 1 calc R U P E 1
C23A C 0.5600(7) 0.9028(8) 0.9208(8) 0.129(3) Uani 0.367(8) 1 d D U P E 2
H23D H 0.573456 0.942846 0.905750 0.193 Uiso 0.367(8) 1 calc R U P E 2
H23E H 0.527828 0.906236 0.958206 0.193 Uiso 0.367(8) 1 calc R U P E 2
H23F H 0.524848 0.881280 0.881010 0.193 Uiso 0.367(8) 1 calc R U P E 2
C24 C 0.8303(5) 0.6849(3) 0.4930(3) 0.1022(16) Uani 0.836(7) 1 d D U P A 1
H24 H 0.891786 0.681959 0.518819 0.123 Uiso 0.836(7) 1 calc R U P A 1
C24A C 0.8538(18) 0.7060(11) 0.4854(15) 0.094(4) Uani 0.164(7) 1 d D U P A 2
H24A H 0.912547 0.699248 0.515173 0.113 Uiso 0.164(7) 1 calc R U P A 2
C25 C 0.8182(6) 0.7497(4) 0.4673(4) 0.126(3) Uani 0.836(7) 1 d D U P A 1
H25A H 0.763333 0.753341 0.433135 0.189 Uiso 0.836(7) 1 calc R U P A 1
H25B H 0.865798 0.760941 0.445116 0.189 Uiso 0.836(7) 1 calc R U P A 1
H25C H 0.817635 0.776257 0.507043 0.189 Uiso 0.836(7) 1 calc R U P A 1
C25A C 0.849(2) 0.7737(11) 0.473(2) 0.095(6) Uani 0.164(7) 1 d D U P A 2
H25D H 0.900887 0.786775 0.456738 0.143 Uiso 0.164(7) 1 calc R U P A 2
H25E H 0.847074 0.794292 0.516763 0.143 Uiso 0.164(7) 1 calc R U P A 2
H25F H 0.797712 0.783441 0.437403 0.143 Uiso 0.164(7) 1 calc R U P A 2
C26 C 0.8221(6) 0.6419(4) 0.4304(4) 0.131(3) Uani 0.836(7) 1 d D U P A 1
H26A H 0.818531 0.600575 0.446479 0.196 Uiso 0.836(7) 1 calc R U P A 1
H26B H 0.872735 0.646104 0.409510 0.196 Uiso 0.836(7) 1 calc R U P A 1
H26C H 0.769831 0.651519 0.395375 0.196 Uiso 0.836(7) 1 calc R U P A 1
C26A C 0.855(2) 0.6725(16) 0.4171(16) 0.099(6) Uani 0.164(7) 1 d D U P A 2
H26D H 0.796589 0.669553 0.388780 0.149 Uiso 0.164(7) 1 calc R U P A 2
H26E H 0.878891 0.632233 0.428086 0.149 Uiso 0.164(7) 1 calc R U P A 2
H26F H 0.891789 0.694347 0.390860 0.149 Uiso 0.164(7) 1 calc R U P A 2
C27 C 0.8166(4) 0.5913(2) 0.5970(3) 0.1002(16) Uani 0.836(7) 1 d D U P A 1
H27 H 0.804385 0.560518 0.559108 0.120 Uiso 0.836(7) 1 calc R U P A 1
C27A C 0.7964(13) 0.6038(9) 0.5875(13) 0.111(5) Uani 0.164(7) 1 d D U P A 2
H27A H 0.822542 0.577594 0.556208 0.134 Uiso 0.164(7) 1 calc R U P A 2
C28 C 0.9132(4) 0.5908(3) 0.6254(4) 0.117(2) Uani 0.836(7) 1 d D U P A 1
H28A H 0.942851 0.601351 0.587986 0.176 Uiso 0.836(7) 1 calc R U P A 1
H28B H 0.931191 0.550728 0.643129 0.176 Uiso 0.836(7) 1 calc R U P A 1
H28C H 0.927958 0.619921 0.663571 0.176 Uiso 0.836(7) 1 calc R U P A 1
C28A C 0.863(2) 0.6031(15) 0.6570(16) 0.129(7) Uani 0.164(7) 1 d D U P A 2
H28D H 0.843726 0.575403 0.689530 0.194 Uiso 0.164(7) 1 calc R U P A 2
H28E H 0.868409 0.643420 0.677187 0.194 Uiso 0.164(7) 1 calc R U P A 2
H28F H 0.918765 0.589976 0.648782 0.194 Uiso 0.164(7) 1 calc R U P A 2
C29 C 0.7714(5) 0.5708(3) 0.6540(4) 0.119(2) Uani 0.836(7) 1 d D U P A 1
H29A H 0.792599 0.594112 0.696687 0.179 Uiso 0.836(7) 1 calc R U P A 1
H29B H 0.783312 0.528248 0.663767 0.179 Uiso 0.836(7) 1 calc R U P A 1
H29C H 0.708995 0.576784 0.638416 0.179 Uiso 0.836(7) 1 calc R U P A 1
C29A C 0.7158(17) 0.5695(12) 0.596(2) 0.134(7) Uani 0.164(7) 1 d D U P A 2
H29D H 0.664091 0.592125 0.574701 0.202 Uiso 0.164(7) 1 calc R U P A 2
H29E H 0.717168 0.563983 0.646303 0.202 Uiso 0.164(7) 1 calc R U P A 2
H29F H 0.714651 0.530248 0.573696 0.202 Uiso 0.164(7) 1 calc R U P A 2
C30 C 0.6489(4) 0.6456(2) 0.5124(3) 0.0976(16) Uani 0.836(7) 1 d D U P A 1
H30 H 0.613235 0.649680 0.548600 0.117 Uiso 0.836(7) 1 calc R U P A 1
C30A C 0.6719(13) 0.6608(10) 0.4793(15) 0.095(4) Uani 0.164(7) 1 d D U P A 2
H30A H 0.630484 0.659392 0.511360 0.114 Uiso 0.164(7) 1 calc R U P A 2
C31 C 0.6109(5) 0.6901(3) 0.4538(4) 0.115(2) Uani 0.836(7) 1 d D U P A 1
H31A H 0.619268 0.731063 0.471929 0.172 Uiso 0.836(7) 1 calc R U P A 1
H31B H 0.549023 0.682281 0.437544 0.172 Uiso 0.836(7) 1 calc R U P A 1
H31C H 0.640076 0.685274 0.414787 0.172 Uiso 0.836(7) 1 calc R U P A 1
C31A C 0.6382(19) 0.7123(14) 0.4292(19) 0.097(6) Uani 0.164(7) 1 d D U P A 2
H31D H 0.686053 0.729611 0.411390 0.145 Uiso 0.164(7) 1 calc R U P A 2
H31E H 0.612609 0.743047 0.454157 0.145 Uiso 0.164(7) 1 calc R U P A 2
H31F H 0.594314 0.697042 0.389957 0.145 Uiso 0.164(7) 1 calc R U P A 2
C32 C 0.6327(6) 0.5817(3) 0.4828(5) 0.133(3) Uani 0.836(7) 1 d D U P A 1
H32A H 0.675268 0.572088 0.454755 0.200 Uiso 0.836(7) 1 calc R U P A 1
H32B H 0.574498 0.579214 0.453394 0.200 Uiso 0.836(7) 1 calc R U P A 1
H32C H 0.638132 0.553110 0.521562 0.200 Uiso 0.836(7) 1 calc R U P A 1
C32A C 0.6588(19) 0.6005(11) 0.4413(19) 0.099(6) Uani 0.164(7) 1 d D U P A 2
H32D H 0.599521 0.597845 0.413844 0.149 Uiso 0.164(7) 1 calc R U P A 2
H32E H 0.669252 0.567943 0.475697 0.149 Uiso 0.164(7) 1 calc R U P A 2
H32F H 0.699322 0.597023 0.409997 0.149 Uiso 0.164(7) 1 calc R U P A 2
C33 C 0.4485(4) 0.7184(3) 0.7855(5) 0.0939(17) Uani 0.674(9) 1 d D U P B 1
H33 H 0.471029 0.725326 0.836655 0.113 Uiso 0.674(9) 1 calc R U P B 1
C33A C 0.4316(6) 0.7023(5) 0.7345(11) 0.111(3) Uani 0.326(9) 1 d D U P B 2
H33A H 0.444301 0.703889 0.786773 0.133 Uiso 0.326(9) 1 calc R U P B 2
C34 C 0.4073(6) 0.7758(4) 0.7591(6) 0.122(3) Uani 0.674(9) 1 d D U P B 1
H34A H 0.379573 0.771580 0.709543 0.183 Uiso 0.674(9) 1 calc R U P B 1
H34B H 0.451214 0.807257 0.764540 0.183 Uiso 0.674(9) 1 calc R U P B 1
H34C H 0.363769 0.786405 0.785897 0.183 Uiso 0.674(9) 1 calc R U P B 1
C34A C 0.3989(9) 0.7645(6) 0.7170(15) 0.124(5) Uani 0.326(9) 1 d D U P B 2
H34D H 0.349641 0.772201 0.738679 0.187 Uiso 0.326(9) 1 calc R U P B 2
H34E H 0.380649 0.768707 0.666074 0.187 Uiso 0.326(9) 1 calc R U P B 2
H34F H 0.444920 0.793346 0.734752 0.187 Uiso 0.326(9) 1 calc R U P B 2
C35 C 0.3775(4) 0.6709(4) 0.7823(6) 0.109(2) Uani 0.674(9) 1 d D U P B 1
H35A H 0.321476 0.690720 0.777781 0.164 Uiso 0.674(9) 1 calc R U P B 1
H35B H 0.389690 0.646874 0.825188 0.164 Uiso 0.674(9) 1 calc R U P B 1
H35C H 0.376125 0.644791 0.741739 0.164 Uiso 0.674(9) 1 calc R U P B 1
C35A C 0.3600(6) 0.6561(6) 0.7208(14) 0.125(5) Uani 0.326(9) 1 d D U P B 2
H35D H 0.376783 0.622703 0.693978 0.187 Uiso 0.326(9) 1 calc R U P B 2
H35E H 0.307004 0.674439 0.694054 0.187 Uiso 0.326(9) 1 calc R U P B 2
H35F H 0.349866 0.641136 0.765481 0.187 Uiso 0.326(9) 1 calc R U P B 2
C36 C 0.5173(5) 0.6422(3) 0.6736(4) 0.0919(17) Uani 0.674(9) 1 d D U P B 1
H36 H 0.570876 0.639349 0.654516 0.110 Uiso 0.674(9) 1 calc R U P B 1
C36A C 0.5311(10) 0.6351(6) 0.6377(8) 0.107(3) Uani 0.326(9) 1 d D U P B 2
H36A H 0.588504 0.638906 0.624610 0.128 Uiso 0.326(9) 1 calc R U P B 2
C37 C 0.4488(6) 0.6677(4) 0.6139(5) 0.115(3) Uani 0.674(9) 1 d D U P B 1
H37A H 0.399347 0.681614 0.632217 0.172 Uiso 0.674(9) 1 calc R U P B 1
H37B H 0.429917 0.636531 0.578697 0.172 Uiso 0.674(9) 1 calc R U P B 1
H37C H 0.473182 0.701349 0.592376 0.172 Uiso 0.674(9) 1 calc R U P B 1
C37A C 0.4648(11) 0.6556(11) 0.5732(12) 0.120(5) Uani 0.326(9) 1 d D U P B 2
H37D H 0.411276 0.667191 0.587110 0.180 Uiso 0.326(9) 1 calc R U P B 2
H37E H 0.452914 0.622778 0.539223 0.180 Uiso 0.326(9) 1 calc R U P B 2
H37F H 0.487726 0.689970 0.551832 0.180 Uiso 0.326(9) 1 calc R U P B 2
C38 C 0.4924(7) 0.5774(3) 0.6854(6) 0.113(3) Uani 0.674(9) 1 d D U P B 1
H38A H 0.540080 0.557663 0.717614 0.169 Uiso 0.674(9) 1 calc R U P B 1
H38B H 0.480309 0.556015 0.640547 0.169 Uiso 0.674(9) 1 calc R U P B 1
H38C H 0.440793 0.576950 0.705449 0.169 Uiso 0.674(9) 1 calc R U P B 1
C38A C 0.5147(14) 0.5676(7) 0.6412(14) 0.129(5) Uani 0.326(9) 1 d D U P B 2
H38D H 0.554334 0.550528 0.681850 0.193 Uiso 0.326(9) 1 calc R U P B 2
H38E H 0.524253 0.548419 0.598384 0.193 Uiso 0.326(9) 1 calc R U P B 2
H38F H 0.455000 0.560759 0.645475 0.193 Uiso 0.326(9) 1 calc R U P B 2
C39 C 0.6191(4) 0.6522(3) 0.8267(4) 0.0929(17) Uani 0.674(9) 1 d D U P B 1
H39 H 0.646506 0.686297 0.856399 0.111 Uiso 0.674(9) 1 calc R U P B 1
C39A C 0.5844(9) 0.6309(7) 0.7952(9) 0.105(3) Uani 0.326(9) 1 d D U P B 2
H39A H 0.600608 0.661096 0.833562 0.126 Uiso 0.326(9) 1 calc R U P B 2
C40 C 0.6967(4) 0.6217(4) 0.8089(5) 0.104(3) Uani 0.674(9) 1 d D U P B 1
H40A H 0.678432 0.584933 0.782673 0.156 Uiso 0.674(9) 1 calc R U P B 1
H40B H 0.738287 0.611886 0.852200 0.156 Uiso 0.674(9) 1 calc R U P B 1
H40C H 0.723874 0.648643 0.780394 0.156 Uiso 0.674(9) 1 calc R U P B 1
C40A C 0.6734(10) 0.6115(11) 0.7852(13) 0.117(6) Uani 0.326(9) 1 d D U P B 2
H40D H 0.666624 0.581833 0.747487 0.176 Uiso 0.326(9) 1 calc R U P B 2
H40E H 0.705876 0.593703 0.828759 0.176 Uiso 0.326(9) 1 calc R U P B 2
H40F H 0.704628 0.646334 0.773036 0.176 Uiso 0.326(9) 1 calc R U P B 2
C41 C 0.5790(6) 0.6180(5) 0.8768(5) 0.134(3) Uani 0.674(9) 1 d D U P B 1
H41A H 0.576524 0.643314 0.917272 0.201 Uiso 0.674(9) 1 calc R U P B 1
H41B H 0.613700 0.582336 0.892459 0.201 Uiso 0.674(9) 1 calc R U P B 1
H41C H 0.520469 0.605969 0.853673 0.201 Uiso 0.674(9) 1 calc R U P B 1
C41A C 0.5603(14) 0.5780(9) 0.8353(14) 0.143(6) Uani 0.326(9) 1 d D U P B 2
H41D H 0.520832 0.591146 0.864693 0.214 Uiso 0.326(9) 1 calc R U P B 2
H41E H 0.612555 0.561129 0.865023 0.214 Uiso 0.326(9) 1 calc R U P B 2
H41F H 0.531946 0.547499 0.802319 0.214 Uiso 0.326(9) 1 calc R U P B 2
C42 C 0.6724(6) 0.9951(4) 0.5497(5) 0.0944(19) Uani 0.542(5) 1 d D U P C 1
H42A H 0.721370 1.013535 0.583044 0.113 Uiso 0.542(5) 1 calc R U P C 1
H42B H 0.637808 1.027554 0.522745 0.113 Uiso 0.542(5) 1 calc R U P C 1
C42A C 0.6763(8) 0.9815(5) 0.5066(6) 0.099(2) Uani 0.458(5) 1 d D U P C 2
H42C H 0.734040 0.997363 0.528482 0.119 Uiso 0.458(5) 1 calc R U P C 2
H42D H 0.641220 1.014346 0.481023 0.119 Uiso 0.458(5) 1 calc R U P C 2
C43 C 0.7062(5) 0.9532(4) 0.5001(5) 0.0956(19) Uani 0.542(5) 1 d D U P C 1
H43A H 0.747600 0.974398 0.477246 0.115 Uiso 0.542(5) 1 calc R U P C 1
H43B H 0.735860 0.918410 0.526072 0.115 Uiso 0.542(5) 1 calc R U P C 1
C43A C 0.6841(7) 0.9300(5) 0.4570(7) 0.103(2) Uani 0.458(5) 1 d D U P C 2
H43C H 0.717997 0.943462 0.422808 0.124 Uiso 0.458(5) 1 calc R U P C 2
H43D H 0.715692 0.896465 0.484206 0.124 Uiso 0.458(5) 1 calc R U P C 2
C44 C 0.6601(7) 0.8985(5) 0.4001(5) 0.116(2) Uani 0.542(5) 1 d D U P C 1
H44A H 0.687086 0.861125 0.421620 0.139 Uiso 0.542(5) 1 calc R U P C 1
H44B H 0.702316 0.919973 0.378326 0.139 Uiso 0.542(5) 1 calc R U P C 1
C44A C 0.6092(7) 0.8607(5) 0.3770(7) 0.108(2) Uani 0.458(5) 1 d D U P C 2
H44C H 0.638678 0.826644 0.404565 0.129 Uiso 0.458(5) 1 calc R U P C 2
H44D H 0.642211 0.871872 0.341250 0.129 Uiso 0.458(5) 1 calc R U P C 2
C45 C 0.5784(7) 0.8847(5) 0.3458(5) 0.122(2) Uani 0.542(5) 1 d D U P C 1
H45A H 0.547240 0.922278 0.329932 0.147 Uiso 0.542(5) 1 calc R U P C 1
H45B H 0.593298 0.864843 0.304724 0.147 Uiso 0.542(5) 1 calc R U P C 1
C45A C 0.5166(7) 0.8437(7) 0.3420(6) 0.110(2) Uani 0.458(5) 1 d D U P C 2
H45C H 0.485500 0.879348 0.319478 0.132 Uiso 0.458(5) 1 calc R U P C 2
H45D H 0.517132 0.813135 0.305449 0.132 Uiso 0.458(5) 1 calc R U P C 2
C46 C 0.4483(7) 0.8290(5) 0.3295(5) 0.120(2) Uani 0.542(5) 1 d D U P C 1
H46A H 0.462564 0.808718 0.288410 0.144 Uiso 0.542(5) 1 calc R U P C 1
H46B H 0.413027 0.864718 0.312741 0.144 Uiso 0.542(5) 1 calc R U P C 1
C46A C 0.3938(7) 0.7977(6) 0.3612(7) 0.104(3) Uani 0.458(5) 1 d D U P C 2
H46C H 0.400233 0.764604 0.329057 0.125 Uiso 0.458(5) 1 calc R U P C 2
H46D H 0.357322 0.829205 0.333961 0.125 Uiso 0.458(5) 1 calc R U P C 2
C47 C 0.3962(9) 0.7863(5) 0.3662(6) 0.116(3) Uani 0.542(5) 1 d D U P C 1
H47A H 0.343811 0.772266 0.332987 0.139 Uiso 0.542(5) 1 calc R U P C 1
H47B H 0.431473 0.751037 0.384999 0.139 Uiso 0.542(5) 1 calc R U P C 1
C47A C 0.3522(7) 0.7748(4) 0.4203(6) 0.099(2) Uani 0.458(5) 1 d D U P C 2
H47C H 0.295640 0.756123 0.400661 0.119 Uiso 0.458(5) 1 calc R U P C 2
H47D H 0.389858 0.744521 0.448747 0.119 Uiso 0.458(5) 1 calc R U P C 2
C48 C 0.3230(7) 0.7861(5) 0.4584(6) 0.115(2) Uani 0.542(5) 1 d D U P C 1
H48A H 0.357345 0.752095 0.482141 0.138 Uiso 0.542(5) 1 calc R U P C 1
H48B H 0.272290 0.769438 0.425430 0.138 Uiso 0.542(5) 1 calc R U P C 1
C48A C 0.3004(8) 0.8051(5) 0.5148(6) 0.099(2) Uani 0.458(5) 1 d D U P C 2
H48C H 0.334458 0.773056 0.542895 0.119 Uiso 0.458(5) 1 calc R U P C 2
H48D H 0.242279 0.789261 0.494031 0.119 Uiso 0.458(5) 1 calc R U P C 2
C49 C 0.2918(6) 0.8243(5) 0.5133(6) 0.109(2) Uani 0.542(5) 1 d D U P C 1
H49A H 0.259479 0.859810 0.491557 0.131 Uiso 0.542(5) 1 calc R U P C 1
H49B H 0.254542 0.800770 0.537993 0.131 Uiso 0.542(5) 1 calc R U P C 1
C49A C 0.2933(5) 0.8599(4) 0.5613(6) 0.100(2) Uani 0.458(5) 1 d D U P C 2
H49C H 0.265555 0.893645 0.532195 0.120 Uiso 0.458(5) 1 calc R U P C 2
H49D H 0.257860 0.849845 0.595755 0.120 Uiso 0.458(5) 1 calc R U P C 2
C50 C 0.3495(6) 0.8699(6) 0.6169(5) 0.105(2) Uani 0.542(5) 1 d D U P C 1
H50A H 0.318553 0.842141 0.642539 0.126 Uiso 0.542(5) 1 calc R U P C 1
H50B H 0.311757 0.904787 0.601586 0.126 Uiso 0.542(5) 1 calc R U P C 1
C50A C 0.3769(6) 0.9169(5) 0.6497(6) 0.103(2) Uani 0.458(5) 1 d D U P C 2
H50C H 0.346156 0.900086 0.684385 0.123 Uiso 0.458(5) 1 calc R U P C 2
H50D H 0.347320 0.954140 0.630430 0.123 Uiso 0.458(5) 1 calc R U P C 2
C51 C 0.4332(5) 0.8904(4) 0.6646(5) 0.1016(19) Uani 0.542(5) 1 d D U P C 1
H51A H 0.421062 0.907540 0.708187 0.122 Uiso 0.542(5) 1 calc R U P C 1
H51B H 0.472597 0.855880 0.677271 0.122 Uiso 0.542(5) 1 calc R U P C 1
C51A C 0.4705(6) 0.9302(5) 0.6845(6) 0.104(2) Uani 0.458(5) 1 d D U P C 2
H51C H 0.473063 0.957001 0.725159 0.125 Uiso 0.458(5) 1 calc R U P C 2
H51D H 0.501262 0.892603 0.701034 0.125 Uiso 0.458(5) 1 calc R U P C 2
C52 C 0.5450(6) 0.9566(4) 0.6748(5) 0.0927(18) Uani 0.542(5) 1 d D U P C 1
H52A H 0.584265 0.923665 0.694946 0.111 Uiso 0.542(5) 1 calc R U P C 1
H52B H 0.528000 0.978671 0.713673 0.111 Uiso 0.542(5) 1 calc R U P C 1
C52A C 0.5935(6) 0.9748(5) 0.6634(6) 0.100(2) Uani 0.458(5) 1 d D U P C 2
H52C H 0.627720 0.939556 0.683584 0.120 Uiso 0.458(5) 1 calc R U P C 2
H52D H 0.594213 1.004396 0.701295 0.120 Uiso 0.458(5) 1 calc R U P C 2
C53 C 0.5903(6) 0.9987(4) 0.6328(5) 0.0882(18) Uani 0.542(5) 1 d D U P C 1
H53A H 0.549301 1.028601 0.607345 0.106 Uiso 0.542(5) 1 calc R U P C 1
H53B H 0.638323 1.019954 0.664023 0.106 Uiso 0.542(5) 1 calc R U P C 1
C53A C 0.6319(7) 1.0022(4) 0.6059(5) 0.098(2) Uani 0.458(5) 1 d D U P C 2
H53C H 0.595219 1.035589 0.583336 0.117 Uiso 0.458(5) 1 calc R U P C 2
H53D H 0.690305 1.018002 0.625696 0.117 Uiso 0.458(5) 1 calc R U P C 2
C54 C 0.6173(15) 0.5255(19) 0.1954(16) 0.292(11) Uiso 0.5 1 d D U P F 1
H54A H 0.561659 0.539930 0.202878 0.438 Uiso 0.5 1 calc R U P F 1
H54B H 0.635639 0.550189 0.159768 0.438 Uiso 0.5 1 calc R U P F 1
H54C H 0.611529 0.483773 0.179566 0.438 Uiso 0.5 1 calc R U P F 1
C54A C 0.3850(15) 0.4660(15) 0.7587(15) 0.269(9) Uiso 0.5 1 d D U P G 2
H54D H 0.434069 0.443678 0.785874 0.403 Uiso 0.5 1 calc R U P G 2
H54E H 0.354032 0.440835 0.720384 0.403 Uiso 0.5 1 calc R U P G 2
H54F H 0.405943 0.502148 0.739314 0.403 Uiso 0.5 1 calc R U P G 2
C55 C 0.6854(18) 0.5295(14) 0.2646(13) 0.287(9) Uiso 0.5 1 d D U P F 1
H55A H 0.691225 0.571486 0.281130 0.344 Uiso 0.5 1 calc R U P F 1
H55B H 0.667046 0.504881 0.300984 0.344 Uiso 0.5 1 calc R U P F 1
C55A C 0.3237(15) 0.4837(13) 0.8064(9) 0.250(7) Uiso 0.5 1 d D U P G 2
H55C H 0.302984 0.447243 0.826529 0.300 Uiso 0.5 1 calc R U P G 2
H55D H 0.354995 0.508675 0.845495 0.300 Uiso 0.5 1 calc R U P G 2
C56 C 0.7714(14) 0.5070(15) 0.2524(13) 0.291(9) Uiso 0.5 1 d D U P F 1
H56A H 0.813713 0.540190 0.259313 0.350 Uiso 0.5 1 calc R U P F 1
H56B H 0.764134 0.492606 0.203594 0.350 Uiso 0.5 1 calc R U P F 1
C56A C 0.2478(13) 0.5181(11) 0.7652(11) 0.246(7) Uiso 0.5 1 d D U P G 2
H56C H 0.264221 0.560615 0.762586 0.296 Uiso 0.5 1 calc R U P G 2
H56D H 0.199584 0.516175 0.790115 0.296 Uiso 0.5 1 calc R U P G 2
C57 C 0.8052(18) 0.4562(10) 0.3028(18) 0.299(9) Uiso 0.5 1 d D U P F 1
H57A H 0.757111 0.439008 0.321488 0.359 Uiso 0.5 1 calc R U P F 1
H57B H 0.829275 0.424202 0.277683 0.359 Uiso 0.5 1 calc R U P F 1
C57A C 0.2172(15) 0.4937(12) 0.6914(10) 0.242(7) Uiso 0.5 1 d D U P G 2
H57C H 0.217492 0.449394 0.692284 0.290 Uiso 0.5 1 calc R U P G 2
H57D H 0.256338 0.507261 0.661273 0.290 Uiso 0.5 1 calc R U P G 2
C58 C 0.875(2) 0.4793(19) 0.3629(16) 0.295(12) Uiso 0.5 1 d D U P F 1
H58A H 0.895914 0.446278 0.394981 0.443 Uiso 0.5 1 calc R U P F 1
H58B H 0.922514 0.495822 0.344359 0.443 Uiso 0.5 1 calc R U P F 1
H58C H 0.850483 0.510602 0.388082 0.443 Uiso 0.5 1 calc R U P F 1
C58A C 0.1253(14) 0.5168(14) 0.6623(13) 0.219(8) Uiso 0.5 1 d D U P G 2
H58D H 0.104667 0.501432 0.614701 0.328 Uiso 0.5 1 calc R U P G 2
H58E H 0.086966 0.502927 0.692256 0.328 Uiso 0.5 1 calc R U P G 2
H58F H 0.125684 0.560604 0.661347 0.328 Uiso 0.5 1 calc R U P G 2
C59 C 0.4259(16) 0.6010(9) 1.0116(16) 0.248(9) Uiso 0.5 1 d D U P H -1
H59A H 0.429078 0.632565 1.046904 0.372 Uiso 0.5 1 calc R U P H -1
H59B H 0.437200 0.618308 0.968359 0.372 Uiso 0.5 1 calc R U P H -1
H59C H 0.368133 0.583112 1.002095 0.372 Uiso 0.5 1 calc R U P H -1
C60 C 0.4931(16) 0.5530(10) 1.0387(12) 0.260(7) Uiso 0.5 1 d D U P H -1
H60A H 0.551347 0.571203 1.048940 0.312 Uiso 0.5 1 calc R U P H -1
H60B H 0.482177 0.535955 1.082726 0.312 Uiso 0.5 1 calc R U P H -1
C61 C 0.4896(16) 0.5035(13) 0.9850(15) 0.251(7) Uiso 0.5 1 d D U P H -1
H61A H 0.488271 0.521362 0.938402 0.301 Uiso 0.5 1 calc R U P H -1
H61B H 0.436044 0.479928 0.981938 0.301 Uiso 0.5 1 calc R U P H -1
C62 C 0.5678(15) 0.4624(10) 1.0049(11) 0.255(7) Uiso 0.5 1 d D U P H -1
H62A H 0.557925 0.432911 1.040220 0.307 Uiso 0.5 1 calc R U P H -1
H62B H 0.619561 0.486211 1.025637 0.307 Uiso 0.5 1 calc R U P H -1
C63 C 0.5824(14) 0.4296(11) 0.9395(12) 0.221(8) Uiso 0.5 1 d D U P H -1
H63A H 0.632614 0.403194 0.952376 0.332 Uiso 0.5 1 calc R U P H -1
H63B H 0.531205 0.405769 0.919511 0.332 Uiso 0.5 1 calc R U P H -1
H63C H 0.592692 0.458940 0.904963 0.332 Uiso 0.5 1 calc R U P H -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.847(8) . ?
K1 O2A 2.775(8) . ?
K1 O3 2.951(8) . ?
K1 O3A 2.771(9) . ?
K1 O4 2.875(8) . ?
K1 O4A 2.638(7) . ?
K1 O5 2.847(6) . ?
K1 O5A 2.910(7) . ?
K1 O6 2.676(6) . ?
K1 O6A 2.921(9) . ?
K1 O7 2.827(7) . ?
K1 O7A 3.050(9) . ?
Si1 N1 1.732(4) . ?
Si1 C24 1.893(5) . ?
Si1 C27 1.889(5) . ?
Si1 C30 1.887(5) . ?
Si1A N1 1.890(17) . ?
Si1A C24A 1.876(8) . ?
Si1A C27A 1.869(8) . ?
Si1A C30A 1.871(8) . ?
Si2 N2 1.732(4) . ?
Si2 C33 1.899(5) . ?
Si2 C36 1.877(6) . ?
Si2 C39 1.890(5) . ?
Si2A N2 1.836(8) . ?
Si2A C33A 1.864(7) . ?
Si2A C36A 1.868(8) . ?
Si2A C39A 1.872(8) . ?
Al1 O1 2.006(3) . ?
Al1 N1 2.063(3) . ?
Al1 N2 2.071(4) . ?
O1 C1 1.406(4) . ?
O1 C13 1.401(4) . ?
O2 C42 1.394(7) . ?
O2 C53 1.393(7) . ?
O2A C42A 1.393(7) . ?
O2A C53A 1.388(7) . ?
O3 C43 1.406(7) . ?
O3 C44 1.392(7) . ?
O3A C43A 1.398(7) . ?
O3A C44A 1.413(7) . ?
O4 C45 1.401(7) . ?
O4 C46 1.424(7) . ?
O4A C45A 1.395(8) . ?
O4A C46A 1.398(8) . ?
O5 C47 1.394(8) . ?
O5 C48 1.417(7) . ?
O5A C47A 1.411(7) . ?
O5A C48A 1.405(8) . ?
O6 C49 1.395(7) . ?
O6 C50 1.393(7) . ?
O6A C49A 1.399(7) . ?
O6A C50A 1.401(7) . ?
O7 C51 1.397(7) . ?
O7 C52 1.399(7) . ?
O7A C51A 1.401(7) . ?
O7A C52A 1.397(7) . ?
N1 C2 1.399(5) . ?
N2 C12 1.379(6) . ?
C1 C2 1.392(5) . ?
C1 C6 1.353(5) . ?
C2 C3 1.396(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(6) . ?
C4 C5 1.395(6) . ?
C4 C14 1.550(9) . ?
C4 C14A 1.574(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.411(5) . ?
C6 C7 1.534(5) . ?
C7 C8 1.543(5) . ?
C7 C18 1.534(6) . ?
C7 C19 1.533(5) . ?
C8 C9 1.397(6) . ?
C8 C13 1.357(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(7) . ?
C10 C11 1.377(7) . ?
C10 C20 1.538(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.448(6) . ?
C12 C13 1.392(5) . ?
C14 C15 1.531(7) . ?
C14 C16 1.543(7) . ?
C14 C17 1.533(7) . ?
C14A C15A 1.545(8) . ?
C14A C16A 1.531(8) . ?
C14A C17A 1.534(8) . ?
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 1.506(6) . ?
C20 C21A 1.549(7) . ?
C20 C22 1.578(6) . ?
C20 C22A 1.503(7) . ?
C20 C23 1.506(6) . ?
C20 C23A 1.525(7) . ?
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 1.532(7) . ?
C24 C26 1.540(6) . ?
C24A H24A 1.0000 . ?
C24A C25A 1.531(8) . ?
C24A C26A 1.536(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.513(6) . ?
C27 C29 1.520(6) . ?
C27A H27A 1.0000 . ?
C27A C28A 1.531(8) . ?
C27A C29A 1.531(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.539(6) . ?
C30 C32 1.541(6) . ?
C30A H30A 1.0000 . ?
C30A C31A 1.532(8) . ?
C30A C32A 1.532(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.481(7) . ?
C33 C35 1.539(6) . ?
C33A H33A 1.0000 . ?
C33A C34A 1.498(7) . ?
C33A C35A 1.516(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36 H36 1.0000 . ?
C36 C37 1.524(7) . ?
C36 C38 1.532(6) . ?
C36A H36A 1.0000 . ?
C36A C37A 1.530(8) . ?
C36A C38A 1.534(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39 H39 1.0000 . ?
C39 C40 1.510(6) . ?
C39 C41 1.487(6) . ?
C39A H39A 1.0000 . ?
C39A C40A 1.528(8) . ?
C39A C41A 1.512(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.525(7) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C42A C43A 1.527(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.521(8) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C44A C45A 1.529(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.535(8) . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C46A C47A 1.537(8) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47A H47C 0.9900 . ?
C47A H47D 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.533(8) . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C48A C49A 1.542(8) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.521(7) . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
C50A C51A 1.523(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.525(7) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C52A C53A 1.516(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 C55 1.543(8) . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C54A C55A 1.536(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.520(8) . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C55A C56A 1.508(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.523(8) . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
C56A C57A 1.522(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.519(8) . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?
C57A C58A 1.536(8) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 C60 1.526(8) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.518(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.526(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.533(8) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?

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 O3 57.3(2) . . ?
O2 K1 O4 114.3(2) . . ?
O2A K1 O5A 151.8(2) . . ?
O2A K1 O6A 111.4(3) . . ?
O2A K1 O7A 56.5(3) . . ?
O3A K1 O2A 60.9(3) . . ?
O3A K1 O5A 114.7(3) . . ?
O3A K1 O6A 151.0(2) . . ?
O3A K1 O7A 112.4(2) . . ?
O4 K1 O3 57.1(2) . . ?
O4A K1 O2A 123.5(3) . . ?
O4A K1 O3A 62.7(3) . . ?
O4A K1 O5A 59.1(3) . . ?
O4A K1 O6A 116.4(2) . . ?
O4A K1 O7A 155.6(2) . . ?
O5 K1 O2 153.3(2) . . ?
O5 K1 O3 111.3(2) . . ?
O5 K1 O4 58.5(2) . . ?
O5A K1 O6A 57.4(2) . . ?
O5A K1 O7A 108.5(2) . . ?
O6 K1 O2 119.6(2) . . ?
O6 K1 O3 157.0(2) . . ?
O6 K1 O4 118.7(2) . . ?
O6 K1 O5 60.1(2) . . ?
O6 K1 O7 61.4(2) . . ?
O6A K1 O7A 55.1(2) . . ?
O7 K1 O2 58.28(19) . . ?
O7 K1 O3 111.4(2) . . ?
O7 K1 O4 153.8(2) . . ?
O7 K1 O5 115.3(2) . . ?
N1 Si1 C24 111.6(2) . . ?
N1 Si1 C27 115.8(2) . . ?
N1 Si1 C30 107.3(2) . . ?
C27 Si1 C24 102.8(3) . . ?
C30 Si1 C24 110.5(3) . . ?
C30 Si1 C27 108.6(3) . . ?
C24A Si1A N1 120.5(11) . . ?
C27A Si1A N1 94.2(11) . . ?
C27A Si1A C24A 122.7(13) . . ?
C27A Si1A C30A 100.0(11) . . ?
C30A Si1A N1 109.0(11) . . ?
C30A Si1A C24A 108.1(16) . . ?
N2 Si2 C33 118.1(3) . . ?
N2 Si2 C36 102.4(3) . . ?
N2 Si2 C39 106.4(3) . . ?
C36 Si2 C33 112.8(4) . . ?
C36 Si2 C39 110.3(3) . . ?
C39 Si2 C33 106.6(3) . . ?
N2 Si2A C33A 110.4(5) . . ?
N2 Si2A C36A 114.2(6) . . ?
N2 Si2A C39A 108.4(6) . . ?
C33A Si2A C36A 112.2(8) . . ?
C33A Si2A C39A 103.3(7) . . ?
C36A Si2A C39A 107.5(8) . . ?
O1 Al1 K1 100.31(7) . . ?
O1 Al1 N1 79.06(11) . . ?
O1 Al1 N2 78.91(13) . . ?
N1 Al1 K1 128.87(11) . . ?
N1 Al1 N2 116.54(13) . . ?
N2 Al1 K1 113.31(9) . . ?
C1 O1 Al1 117.0(2) . . ?
C13 O1 Al1 115.6(2) . . ?
C13 O1 C1 113.1(2) . . ?
C42 O2 K1 120.7(5) . . ?
C53 O2 K1 118.8(5) . . ?
C53 O2 C42 110.5(7) . . ?
C42A O2A K1 118.8(6) . . ?
C53A O2A K1 125.2(7) . . ?
C53A O2A C42A 108.1(8) . . ?
C43 O3 K1 109.6(5) . . ?
C44 O3 K1 110.0(7) . . ?
C44 O3 C43 109.9(8) . . ?
C43A O3A K1 107.7(7) . . ?
C43A O3A C44A 112.6(8) . . ?
C44A O3A K1 105.2(7) . . ?
C45 O4 K1 118.8(6) . . ?
C45 O4 C46 114.2(8) . . ?
C46 O4 K1 116.6(6) . . ?
C45A O4A K1 117.7(7) . . ?
C45A O4A C46A 111.0(9) . . ?
C46A O4A K1 125.2(8) . . ?
C47 O5 K1 114.9(7) . . ?
C47 O5 C48 113.0(9) . . ?
C48 O5 K1 107.0(6) . . ?
C47A O5A K1 104.9(6) . . ?
C48A O5A K1 111.7(7) . . ?
C48A O5A C47A 108.1(9) . . ?
C49 O6 K1 124.8(6) . . ?
C50 O6 K1 119.2(5) . . ?
C50 O6 C49 109.5(7) . . ?
C49A O6A K1 118.6(7) . . ?
C49A O6A C50A 112.1(8) . . ?
C50A O6A K1 123.3(6) . . ?
C51 O7 K1 102.4(5) . . ?
C51 O7 C52 109.6(6) . . ?
C52 O7 K1 111.6(5) . . ?
C51A O7A K1 108.1(7) . . ?
C52A O7A K1 107.3(7) . . ?
C52A O7A C51A 110.9(8) . . ?
Si1 N1 Al1 122.28(18) . . ?
Si1A N1 Al1 126.3(4) . . ?
C2 N1 Si1 123.5(3) . . ?
C2 N1 Si1A 113.2(5) . . ?
C2 N1 Al1 113.1(2) . . ?
Si2 N2 Al1 131.2(3) . . ?
Si2A N2 Al1 109.4(4) . . ?
C12 N2 Si2 117.1(3) . . ?
C12 N2 Si2A 138.9(5) . . ?
C12 N2 Al1 111.7(2) . . ?
C2 C1 O1 113.3(3) . . ?
C6 C1 O1 118.5(3) . . ?
C6 C1 C2 128.2(3) . . ?
C1 C2 N1 117.3(3) . . ?
C1 C2 C3 113.1(3) . . ?
C3 C2 N1 129.6(4) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 C2 122.8(4) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 C14 117.9(4) . . ?
C3 C4 C14A 123.9(6) . . ?
C5 C4 C14 122.0(4) . . ?
C5 C4 C14A 114.6(6) . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.7(3) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 116.0(3) . . ?
C1 C6 C7 118.1(3) . . ?
C5 C6 C7 125.8(3) . . ?
C6 C7 C8 106.7(3) . . ?
C18 C7 C6 111.8(3) . . ?
C18 C7 C8 111.6(3) . . ?
C19 C7 C6 108.5(3) . . ?
C19 C7 C8 109.6(3) . . ?
C19 C7 C18 108.6(3) . . ?
C9 C8 C7 124.8(4) . . ?
C13 C8 C7 117.4(3) . . ?
C13 C8 C9 117.8(4) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(4) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 C20 120.7(5) . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 C20 119.2(4) . . ?
C10 C11 H11 118.3 . . ?
C10 C11 C12 123.3(4) . . ?
C12 C11 H11 118.3 . . ?
N2 C12 C11 131.3(4) . . ?
N2 C12 C13 117.6(4) . . ?
C13 C12 C11 111.1(4) . . ?
C8 C13 O1 118.9(3) . . ?
C8 C13 C12 127.3(4) . . ?
C12 C13 O1 113.5(4) . . ?
C15 C14 C4 105.6(6) . . ?
C15 C14 C16 107.6(5) . . ?
C15 C14 C17 109.4(6) . . ?
C16 C14 C4 114.7(5) . . ?
C17 C14 C4 110.6(5) . . ?
C17 C14 C16 108.8(5) . . ?
C15A C14A C4 107.4(10) . . ?
C16A C14A C4 106.7(10) . . ?
C16A C14A C15A 108.0(7) . . ?
C16A C14A C17A 109.6(7) . . ?
C17A C14A C4 116.2(10) . . ?
C17A C14A C15A 108.7(7) . . ?
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 . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
C14A 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 . . ?
C14A C16A H16D 109.5 . . ?
C14A C16A H16E 109.5 . . ?
C14A 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 . . ?
C14A C17A H17D 109.5 . . ?
C14A C17A H17E 109.5 . . ?
C14A 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 108.8(7) . . ?
C10 C20 C22 110.1(5) . . ?
C21 C20 C10 110.6(4) . . ?
C21 C20 C22 106.1(5) . . ?
C21 C20 C23 113.9(5) . . ?
C22A C20 C10 113.1(7) . . ?
C22A C20 C21A 110.3(6) . . ?
C22A C20 C23A 111.6(6) . . ?
C23 C20 C10 108.4(5) . . ?
C23 C20 C22 107.7(5) . . ?
C23A C20 C10 104.1(7) . . ?
C23A C20 C21A 108.8(6) . . ?
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 105.6 . . ?
C25 C24 Si1 114.7(5) . . ?
C25 C24 H24 105.6 . . ?
C25 C24 C26 110.2(6) . . ?
C26 C24 Si1 114.3(5) . . ?
C26 C24 H24 105.6 . . ?
Si1A C24A H24A 104.3 . . ?
C25A C24A Si1A 115(2) . . ?
C25A C24A H24A 104.3 . . ?
C25A C24A C26A 111(3) . . ?
C26A C24A Si1A 117(2) . . ?
C26A C24A H24A 104.3 . . ?
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 . . ?
C24A C25A H25D 109.5 . . ?
C24A C25A H25E 109.5 . . ?
C24A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 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 . . ?
C24A C26A H26D 109.5 . . ?
C24A C26A H26E 109.5 . . ?
C24A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
Si1 C27 H27 106.7 . . ?
C28 C27 Si1 119.0(4) . . ?
C28 C27 H27 106.7 . . ?
C28 C27 C29 109.1(6) . . ?
C29 C27 Si1 107.9(4) . . ?
C29 C27 H27 106.7 . . ?
Si1A C27A H27A 103.9 . . ?
C28A C27A Si1A 117.3(8) . . ?
C28A C27A H27A 103.9 . . ?
C29A C27A Si1A 116.8(8) . . ?
C29A C27A H27A 103.9 . . ?
C29A C27A C28A 109.1(8) . . ?
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 . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 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 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
Si1 C30 H30 106.0 . . ?
C31 C30 Si1 114.0(4) . . ?
C31 C30 H30 106.0 . . ?
C31 C30 C32 108.2(5) . . ?
C32 C30 Si1 115.8(4) . . ?
C32 C30 H30 106.0 . . ?
Si1A C30A H30A 103.8 . . ?
C31A C30A Si1A 113.9(18) . . ?
C31A C30A H30A 103.8 . . ?
C31A C30A C32A 111(2) . . ?
C32A C30A Si1A 118.8(17) . . ?
C32A C30A H30A 103.8 . . ?
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 . . ?
C30A C31A H31D 109.5 . . ?
C30A C31A H31E 109.5 . . ?
C30A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 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 . . ?
C30A C32A H32D 109.5 . . ?
C30A C32A H32E 109.5 . . ?
C30A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
Si2 C33 H33 104.5 . . ?
C34 C33 Si2 118.3(6) . . ?
C34 C33 H33 104.5 . . ?
C34 C33 C35 108.5(6) . . ?
C35 C33 Si2 115.0(5) . . ?
C35 C33 H33 104.5 . . ?
Si2A C33A H33A 100.6 . . ?
C34A C33A Si2A 119.3(7) . . ?
C34A C33A H33A 100.6 . . ?
C34A C33A C35A 112.4(7) . . ?
C35A C33A Si2A 118.3(7) . . ?
C35A C33A H33A 100.6 . . ?
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 . . ?
C33A C34A H34D 109.5 . . ?
C33A C34A H34E 109.5 . . ?
C33A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 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 . . ?
C33A C35A H35D 109.5 . . ?
C33A C35A H35E 109.5 . . ?
C33A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
Si2 C36 H36 105.2 . . ?
C37 C36 Si2 114.3(5) . . ?
C37 C36 H36 105.2 . . ?
C37 C36 C38 107.7(6) . . ?
C38 C36 Si2 118.1(6) . . ?
C38 C36 H36 105.2 . . ?
Si2A C36A H36A 105.5 . . ?
C37A C36A Si2A 116.8(12) . . ?
C37A C36A H36A 105.5 . . ?
C37A C36A C38A 103.8(14) . . ?
C38A C36A Si2A 118.6(13) . . ?
C38A C36A H36A 105.5 . . ?
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 . . ?
C36A C37A H37D 109.5 . . ?
C36A C37A H37E 109.5 . . ?
C36A C37A H37F 109.5 . . ?
H37D C37A H37E 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 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 . . ?
C36A C38A H38D 109.5 . . ?
C36A C38A H38E 109.5 . . ?
C36A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
Si2 C39 H39 101.7 . . ?
C40 C39 Si2 115.5(5) . . ?
C40 C39 H39 101.7 . . ?
C41 C39 Si2 118.7(5) . . ?
C41 C39 H39 101.7 . . ?
C41 C39 C40 113.9(5) . . ?
Si2A C39A H39A 101.0 . . ?
C40A C39A Si2A 105.7(10) . . ?
C40A C39A H39A 101.0 . . ?
C41A C39A Si2A 141.4(13) . . ?
C41A C39A H39A 101.0 . . ?
C41A C39A C40A 100.7(14) . . ?
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 . . ?
C39A C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 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 . . ?
C39A C41A H41D 109.5 . . ?
C39A C41A H41E 109.5 . . ?
C39A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
O2 C42 H42A 110.0 . . ?
O2 C42 H42B 110.0 . . ?
O2 C42 C43 108.6(7) . . ?
H42A C42 H42B 108.3 . . ?
C43 C42 H42A 110.0 . . ?
C43 C42 H42B 110.0 . . ?
O2A C42A H42C 110.5 . . ?
O2A C42A H42D 110.5 . . ?
O2A C42A C43A 106.0(9) . . ?
H42C C42A H42D 108.7 . . ?
C43A C42A H42C 110.5 . . ?
C43A C42A H42D 110.5 . . ?
O3 C43 C42 106.4(7) . . ?
O3 C43 H43A 110.4 . . ?
O3 C43 H43B 110.4 . . ?
C42 C43 H43A 110.4 . . ?
C42 C43 H43B 110.4 . . ?
H43A C43 H43B 108.6 . . ?
K1 C43A H43C 158.8 . . ?
K1 C43A H43D 80.8 . . ?
O3A C43A K1 49.7(6) . . ?
O3A C43A C42A 111.8(9) . . ?
O3A C43A H43C 109.3 . . ?
O3A C43A H43D 109.3 . . ?
C42A C43A K1 84.9(6) . . ?
C42A C43A H43C 109.3 . . ?
C42A C43A H43D 109.3 . . ?
H43C C43A H43D 107.9 . . ?
O3 C44 H44A 110.6 . . ?
O3 C44 H44B 110.6 . . ?
O3 C44 C45 105.5(8) . . ?
H44A C44 H44B 108.8 . . ?
C45 C44 H44A 110.6 . . ?
C45 C44 H44B 110.6 . . ?
K1 C44A H44C 79.8 . . ?
K1 C44A H44D 161.6 . . ?
O3A C44A K1 51.3(6) . . ?
O3A C44A H44C 110.4 . . ?
O3A C44A H44D 110.4 . . ?
O3A C44A C45A 106.5(9) . . ?
H44C C44A H44D 108.6 . . ?
C45A C44A K1 80.4(7) . . ?
C45A C44A H44C 110.4 . . ?
C45A C44A H44D 110.4 . . ?
O4 C45 C44 108.8(9) . . ?
O4 C45 H45A 109.9 . . ?
O4 C45 H45B 109.9 . . ?
C44 C45 H45A 109.9 . . ?
C44 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?
K1 C45A H45C 102.5 . . ?
K1 C45A H45D 144.9 . . ?
O4A C45A K1 41.7(5) . . ?
O4A C45A C44A 109.4(10) . . ?
O4A C45A H45C 109.8 . . ?
O4A C45A H45D 109.8 . . ?
C44A C45A K1 74.1(7) . . ?
C44A C45A H45C 109.8 . . ?
C44A C45A H45D 109.8 . . ?
H45C C45A H45D 108.2 . . ?
O4 C46 H46A 109.5 . . ?
O4 C46 H46B 109.5 . . ?
O4 C46 C47 110.7(9) . . ?
H46A C46 H46B 108.1 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
O4A C46A H46C 110.3 . . ?
O4A C46A H46D 110.3 . . ?
O4A C46A C47A 107.2(10) . . ?
H46C C46A H46D 108.5 . . ?
C47A C46A H46C 110.3 . . ?
C47A C46A H46D 110.3 . . ?
O5 C47 C46 106.1(9) . . ?
O5 C47 H47A 110.5 . . ?
O5 C47 H47B 110.5 . . ?
C46 C47 H47A 110.5 . . ?
C46 C47 H47B 110.5 . . ?
H47A C47 H47B 108.7 . . ?
O5A C47A C46A 107.1(11) . . ?
O5A C47A H47C 110.3 . . ?
O5A C47A H47D 110.3 . . ?
C46A C47A H47C 110.3 . . ?
C46A C47A H47D 110.3 . . ?
H47C C47A H47D 108.6 . . ?
K1 C48 H48A 83.3 . . ?
K1 C48 H48B 159.5 . . ?
O5 C48 K1 50.4(5) . . ?
O5 C48 H48A 109.1 . . ?
O5 C48 H48B 109.1 . . ?
O5 C48 C49 112.5(11) . . ?
H48A C48 H48B 107.8 . . ?
C49 C48 K1 82.2(6) . . ?
C49 C48 H48A 109.1 . . ?
C49 C48 H48B 109.1 . . ?
O5A C48A H48C 110.3 . . ?
O5A C48A H48D 110.3 . . ?
O5A C48A C49A 106.9(8) . . ?
H48C C48A H48D 108.6 . . ?
C49A C48A H48C 110.3 . . ?
C49A C48A H48D 110.3 . . ?
O6 C49 C48 103.2(9) . . ?
O6 C49 H49A 111.1 . . ?
O6 C49 H49B 111.1 . . ?
C48 C49 H49A 111.1 . . ?
C48 C49 H49B 111.1 . . ?
H49A C49 H49B 109.1 . . ?
O6A C49A C48A 107.6(9) . . ?
O6A C49A H49C 110.2 . . ?
O6A C49A H49D 110.2 . . ?
C48A C49A H49C 110.2 . . ?
C48A C49A H49D 110.2 . . ?
H49C C49A H49D 108.5 . . ?
O6 C50 H50A 109.9 . . ?
O6 C50 H50B 109.9 . . ?
O6 C50 C51 109.1(7) . . ?
H50A C50 H50B 108.3 . . ?
C51 C50 H50A 109.9 . . ?
C51 C50 H50B 109.9 . . ?
O6A C50A H50C 110.1 . . ?
O6A C50A H50D 110.1 . . ?
O6A C50A C51A 107.9(9) . . ?
H50C C50A H50D 108.4 . . ?
C51A C50A H50C 110.1 . . ?
C51A C50A H50D 110.1 . . ?
K1 C51 H51A 162.8 . . ?
K1 C51 H51B 75.7 . . ?
O7 C51 K1 54.0(4) . . ?
O7 C51 C50 108.9(8) . . ?
O7 C51 H51A 109.9 . . ?
O7 C51 H51B 109.9 . . ?
C50 C51 K1 83.3(5) . . ?
C50 C51 H51A 109.9 . . ?
C50 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
O7A C51A C50A 107.4(9) . . ?
O7A C51A H51C 110.2 . . ?
O7A C51A H51D 110.2 . . ?
C50A C51A H51C 110.2 . . ?
C50A C51A H51D 110.2 . . ?
H51C C51A H51D 108.5 . . ?
O7 C52 H52A 110.1 . . ?
O7 C52 H52B 110.1 . . ?
O7 C52 C53 108.0(7) . . ?
H52A C52 H52B 108.4 . . ?
C53 C52 H52A 110.1 . . ?
C53 C52 H52B 110.1 . . ?
O7A C52A H52C 110.1 . . ?
O7A C52A H52D 110.1 . . ?
O7A C52A C53A 108.1(9) . . ?
H52C C52A H52D 108.4 . . ?
C53A C52A H52C 110.1 . . ?
C53A C52A H52D 110.1 . . ?
O2 C53 C52 105.5(7) . . ?
O2 C53 H53A 110.6 . . ?
O2 C53 H53B 110.6 . . ?
C52 C53 H53A 110.6 . . ?
C52 C53 H53B 110.6 . . ?
H53A C53 H53B 108.8 . . ?
O2A C53A C52A 107.8(9) . . ?
O2A C53A H53C 110.2 . . ?
O2A C53A H53D 110.2 . . ?
C52A C53A H53C 110.2 . . ?
C52A C53A H53D 110.2 . . ?
H53C C53A H53D 108.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C55A C54A H54D 109.5 . . ?
C55A C54A H54E 109.5 . . ?
C55A C54A H54F 109.5 . . ?
C54 C55 H55A 109.9 . . ?
C54 C55 H55B 109.9 . . ?
H55A C55 H55B 108.3 . . ?
C56 C55 C54 109.0(8) . . ?
C56 C55 H55A 109.9 . . ?
C56 C55 H55B 109.9 . . ?
C54A C55A H55C 109.6 . . ?
C54A C55A H55D 109.6 . . ?
H55C C55A H55D 108.2 . . ?
C56A C55A C54A 110.1(8) . . ?
C56A C55A H55C 109.6 . . ?
C56A C55A H55D 109.6 . . ?
C55 C56 H56A 109.6 . . ?
C55 C56 H56B 109.6 . . ?
C55 C56 C57 110.3(8) . . ?
H56A C56 H56B 108.1 . . ?
C57 C56 H56A 109.6 . . ?
C57 C56 H56B 109.6 . . ?
C55A C56A H56C 109.1 . . ?
C55A C56A H56D 109.1 . . ?
C55A C56A C57A 112.3(8) . . ?
H56C C56A H56D 107.9 . . ?
C57A C56A H56C 109.1 . . ?
C57A C56A H56D 109.1 . . ?
C56 C57 H57A 109.6 . . ?
C56 C57 H57B 109.6 . . ?
H57A C57 H57B 108.1 . . ?
C58 C57 C56 110.2(8) . . ?
C58 C57 H57A 109.6 . . ?
C58 C57 H57B 109.6 . . ?
C56A C57A H57C 110.0 . . ?
C56A C57A H57D 110.0 . . ?
C56A C57A C58A 108.4(8) . . ?
H57C C57A H57D 108.4 . . ?
C58A C57A H57C 110.0 . . ?
C58A C57A H57D 110.0 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57A C58A H58D 109.5 . . ?
C57A C58A H58E 109.5 . . ?
C57A C58A H58F 109.5 . . ?
H58D C58A H58E 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 108.1 . . ?
C61 C60 C59 110.6(8) . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 C62 110.7(8) . . ?
H61A C61 H61B 108.1 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C61 C62 H62A 109.8 . . ?
C61 C62 H62B 109.8 . . ?
C61 C62 C63 109.5(8) . . ?
H62A C62 H62B 108.2 . . ?
C63 C62 H62A 109.8 . . ?
C63 C62 H62B 109.8 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?

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 C42 C43 -35.7(9) . . . . ?
K1 O2 C53 C52 40.4(9) . . . . ?
K1 O2A C42A C43A -32.6(11) . . . . ?
K1 O2A C53A C52A 35.4(11) . . . . ?
K1 O3 C43 C42 -62.6(7) . . . . ?
K1 O3 C44 C45 63.6(9) . . . . ?
K1 O3A C43A C42A -62.3(11) . . . . ?
K1 O3A C44A C45A 62.7(10) . . . . ?
K1 O4 C45 C44 38.4(11) . . . . ?
K1 O4 C46 C47 -37.3(10) . . . . ?
K1 O4A C45A C44A 33.9(12) . . . . ?
K1 O4A C46A C47A -27.7(13) . . . . ?
K1 O5 C47 C46 -58.3(11) . . . . ?
K1 O5 C48 C49 57.8(9) . . . . ?
K1 O5A C47A C46A -63.2(9) . . . . ?
K1 O5A C48A C49A 62.7(9) . . . . ?
K1 O6 C49 C48 36.4(11) . . . . ?
K1 O6 C50 C51 -24.4(11) . . . . ?
K1 O6A C49A C48A 38.3(10) . . . . ?
K1 O6A C50A C51A -28.6(11) . . . . ?
K1 O7 C51 C50 -66.4(8) . . . . ?
K1 O7 C52 C53 61.6(7) . . . . ?
K1 O7A C51A C50A -66.3(9) . . . . ?
K1 O7A C52A C53A 60.0(9) . . . . ?
K1 C44A C45A O4A -22.7(9) . . . . ?
K1 C48 C49 O6 -21.9(7) . . . . ?
Si1 N1 C2 C1 173.0(3) . . . . ?
Si1 N1 C2 C3 -7.0(6) . . . . ?
Si1A N1 C2 C1 156.9(6) . . . . ?
Si1A N1 C2 C3 -23.0(7) . . . . ?
Si2 N2 C12 C11 -15.3(5) . . . . ?
Si2 N2 C12 C13 164.2(3) . . . . ?
Si2A N2 C12 C11 -14.8(7) . . . . ?
Si2A N2 C12 C13 164.8(4) . . . . ?
Al1 O1 C1 C2 -2.5(3) . . . . ?
Al1 O1 C1 C6 -179.8(2) . . . . ?
Al1 O1 C13 C8 -177.1(2) . . . . ?
Al1 O1 C13 C12 8.7(3) . . . . ?
Al1 N1 C2 C1 4.9(4) . . . . ?
Al1 N1 C2 C3 -175.0(3) . . . . ?
Al1 N2 C12 C11 165.5(3) . . . . ?
Al1 N2 C12 C13 -15.0(4) . . . . ?
O1 C1 C2 N1 -1.7(4) . . . . ?
O1 C1 C2 C3 178.3(3) . . . . ?
O1 C1 C6 C5 -178.6(3) . . . . ?
O1 C1 C6 C7 -1.3(5) . . . . ?
O2 C42 C43 O3 66.1(10) . . . . ?
O2A C42A C43A K1 22.3(8) . . . . ?
O2A C42A C43A O3A 65.0(13) . . . . ?
O3 C44 C45 O4 -68.8(11) . . . . ?
O3A C44A C45A K1 -44.7(8) . . . . ?
O3A C44A C45A O4A -67.4(14) . . . . ?
O4 C46 C47 O5 63.0(12) . . . . ?
O4A C46A C47A O5A 62.5(12) . . . . ?
O5 C48 C49 O6 -63.0(11) . . . . ?
O5A C48A C49A O6A -67.2(12) . . . . ?
O6 C50 C51 K1 16.6(8) . . . . ?
O6 C50 C51 O7 64.9(11) . . . . ?
O6A C50A C51A O7A 64.1(12) . . . . ?
O7 C52 C53 O2 -67.5(9) . . . . ?
O7A C52A C53A O2A -64.7(11) . . . . ?
N1 Si1 C24 C25 -39.5(6) . . . . ?
N1 Si1 C24 C26 -168.2(5) . . . . ?
N1 Si1 C27 C28 -70.1(6) . . . . ?
N1 Si1 C27 C29 54.8(5) . . . . ?
N1 Si1 C30 C31 79.0(5) . . . . ?
N1 Si1 C30 C32 -154.5(6) . . . . ?
N1 Si1A C24A C25A -39(3) . . . . ?
N1 Si1A C24A C26A -171.5(19) . . . . ?
N1 Si1A C27A C28A -51.9(19) . . . . ?
N1 Si1A C27A C29A 80.4(19) . . . . ?
N1 Si1A C30A C31A 84(2) . . . . ?
N1 Si1A C30A C32A -143(2) . . . . ?
N1 C2 C3 C4 -178.4(4) . . . . ?
N2 Si2 C33 C34 26.5(8) . . . . ?
N2 Si2 C33 C35 156.9(5) . . . . ?
N2 Si2 C36 C37 -75.2(6) . . . . ?
N2 Si2 C36 C38 156.6(6) . . . . ?
N2 Si2 C39 C40 -59.7(7) . . . . ?
N2 Si2 C39 C41 159.8(7) . . . . ?
N2 Si2A C33A C34A 26.7(17) . . . . ?
N2 Si2A C33A C35A 169.8(13) . . . . ?
N2 Si2A C36A C37A -84.0(14) . . . . ?
N2 Si2A C36A C38A 150.6(12) . . . . ?
N2 Si2A C39A C40A -63.0(14) . . . . ?
N2 Si2A C39A C41A 166(2) . . . . ?
N2 C12 C13 O1 4.6(4) . . . . ?
N2 C12 C13 C8 -169.0(3) . . . . ?
C1 O1 C13 C8 44.3(4) . . . . ?
C1 O1 C13 C12 -129.9(3) . . . . ?
C1 C2 C3 C4 1.7(6) . . . . ?
C1 C6 C7 C8 38.3(4) . . . . ?
C1 C6 C7 C18 160.6(3) . . . . ?
C1 C6 C7 C19 -79.7(4) . . . . ?
C2 C1 C6 C5 4.5(5) . . . . ?
C2 C1 C6 C7 -178.1(3) . . . . ?
C2 C3 C4 C5 1.0(6) . . . . ?
C2 C3 C4 C14 179.4(5) . . . . ?
C2 C3 C4 C14A -164.1(7) . . . . ?
C3 C4 C5 C6 -1.3(6) . . . . ?
C3 C4 C14 C15 94.5(6) . . . . ?
C3 C4 C14 C16 -23.8(8) . . . . ?
C3 C4 C14 C17 -147.3(6) . . . . ?
C3 C4 C14A C15A 55.4(11) . . . . ?
C3 C4 C14A C16A -60.2(11) . . . . ?
C3 C4 C14A C17A 177.2(8) . . . . ?
C4 C5 C6 C1 -1.2(5) . . . . ?
C4 C5 C6 C7 -178.3(4) . . . . ?
C5 C4 C14 C15 -87.2(6) . . . . ?
C5 C4 C14 C16 154.5(5) . . . . ?
C5 C4 C14 C17 31.0(7) . . . . ?
C5 C4 C14A C15A -110.4(9) . . . . ?
C5 C4 C14A C16A 134.0(8) . . . . ?
C5 C4 C14A C17A 11.4(11) . . . . ?
C5 C6 C7 C8 -144.6(3) . . . . ?
C5 C6 C7 C18 -22.4(5) . . . . ?
C5 C6 C7 C19 97.4(4) . . . . ?
C6 C1 C2 N1 175.3(3) . . . . ?
C6 C1 C2 C3 -4.7(5) . . . . ?
C6 C7 C8 C9 144.2(3) . . . . ?
C6 C7 C8 C13 -35.9(4) . . . . ?
C7 C8 C9 C10 -177.8(3) . . . . ?
C7 C8 C13 O1 -3.2(4) . . . . ?
C7 C8 C13 C12 170.0(3) . . . . ?
C8 C9 C10 C11 3.1(6) . . . . ?
C8 C9 C10 C20 -174.4(4) . . . . ?
C9 C8 C13 O1 176.6(3) . . . . ?
C9 C8 C13 C12 -10.1(5) . . . . ?
C9 C10 C11 C12 -1.9(6) . . . . ?
C9 C10 C20 C21 -52.6(7) . . . . ?
C9 C10 C20 C21A -7.1(8) . . . . ?
C9 C10 C20 C22 -169.6(5) . . . . ?
C9 C10 C20 C22A -130.0(8) . . . . ?
C9 C10 C20 C23 72.8(7) . . . . ?
C9 C10 C20 C23A 108.8(8) . . . . ?
C10 C11 C12 N2 175.2(4) . . . . ?
C10 C11 C12 C13 -4.4(5) . . . . ?
C11 C10 C20 C21 129.9(6) . . . . ?
C11 C10 C20 C21A 175.4(8) . . . . ?
C11 C10 C20 C22 12.9(6) . . . . ?
C11 C10 C20 C22A 52.5(9) . . . . ?
C11 C10 C20 C23 -104.7(6) . . . . ?
C11 C10 C20 C23A -68.8(8) . . . . ?
C11 C12 C13 O1 -175.7(3) . . . . ?
C11 C12 C13 C8 10.7(5) . . . . ?
C13 O1 C1 C2 135.5(3) . . . . ?
C13 O1 C1 C6 -41.8(4) . . . . ?
C13 C8 C9 C10 2.3(5) . . . . ?
C14 C4 C5 C6 -179.6(5) . . . . ?
C14A C4 C5 C6 165.1(6) . . . . ?
C18 C7 C8 C9 21.9(5) . . . . ?
C18 C7 C8 C13 -158.3(3) . . . . ?
C19 C7 C8 C9 -98.6(4) . . . . ?
C19 C7 C8 C13 81.3(4) . . . . ?
C20 C10 C11 C12 175.6(3) . . . . ?
C24 Si1 N1 Al1 120.3(3) . . . . ?
C24 Si1 N1 C2 -46.7(4) . . . . ?
C24 Si1 C27 C28 52.0(6) . . . . ?
C24 Si1 C27 C29 176.9(5) . . . . ?
C24 Si1 C30 C31 -42.9(5) . . . . ?
C24 Si1 C30 C32 83.6(6) . . . . ?
C24A Si1A N1 Al1 115.0(13) . . . . ?
C24A Si1A N1 C2 -32.7(14) . . . . ?
C24A Si1A C27A C28A 79(2) . . . . ?
C24A Si1A C27A C29A -149(2) . . . . ?
C24A Si1A C30A C31A -49(3) . . . . ?
C24A Si1A C30A C32A 85(3) . . . . ?
C27 Si1 N1 Al1 -122.4(3) . . . . ?
C27 Si1 N1 C2 70.6(4) . . . . ?
C27 Si1 C24 C25 -164.4(5) . . . . ?
C27 Si1 C24 C26 66.9(6) . . . . ?
C27 Si1 C30 C31 -155.0(5) . . . . ?
C27 Si1 C30 C32 -28.5(7) . . . . ?
C27A Si1A N1 Al1 -112.8(7) . . . . ?
C27A Si1A N1 C2 99.6(7) . . . . ?
C27A Si1A C24A C25A -158(2) . . . . ?
C27A Si1A C24A C26A 70(3) . . . . ?
C27A Si1A C30A C31A -178(2) . . . . ?
C27A Si1A C30A C32A -45(3) . . . . ?
C30 Si1 N1 Al1 -0.9(3) . . . . ?
C30 Si1 N1 C2 -167.9(3) . . . . ?
C30 Si1 C24 C25 79.9(5) . . . . ?
C30 Si1 C24 C26 -48.9(6) . . . . ?
C30 Si1 C27 C28 169.1(5) . . . . ?
C30 Si1 C27 C29 -66.0(5) . . . . ?
C30A Si1A N1 Al1 -10.7(12) . . . . ?
C30A Si1A N1 C2 -158.4(9) . . . . ?
C30A Si1A C24A C25A 87(3) . . . . ?
C30A Si1A C24A C26A -45(3) . . . . ?
C30A Si1A C27A C28A -162(2) . . . . ?
C30A Si1A C27A C29A -30(2) . . . . ?
C33 Si2 N2 Al1 -122.6(3) . . . . ?
C33 Si2 N2 C12 58.4(4) . . . . ?
C33 Si2 C36 C37 52.8(6) . . . . ?
C33 Si2 C36 C38 -75.4(7) . . . . ?
C33 Si2 C39 C40 173.4(6) . . . . ?
C33 Si2 C39 C41 32.9(8) . . . . ?
C33A Si2A N2 Al1 -118.9(7) . . . . ?
C33A Si2A N2 C12 61.4(8) . . . . ?
C33A Si2A C36A C37A 42.7(15) . . . . ?
C33A Si2A C36A C38A -82.7(14) . . . . ?
C33A Si2A C39A C40A 179.8(13) . . . . ?
C33A Si2A C39A C41A 48(3) . . . . ?
C36 Si2 N2 Al1 2.0(3) . . . . ?
C36 Si2 N2 C12 -177.1(3) . . . . ?
C36 Si2 C33 C34 -92.8(7) . . . . ?
C36 Si2 C33 C35 37.7(7) . . . . ?
C36 Si2 C39 C40 50.7(7) . . . . ?
C36 Si2 C39 C41 -89.8(8) . . . . ?
C36A Si2A N2 Al1 8.7(6) . . . . ?
C36A Si2A N2 C12 -171.0(6) . . . . ?
C36A Si2A C33A C34A -102.0(15) . . . . ?
C36A Si2A C33A C35A 41.1(15) . . . . ?
C36A Si2A C39A C40A 61.0(15) . . . . ?
C36A Si2A C39A C41A -70(3) . . . . ?
C39 Si2 N2 Al1 117.8(3) . . . . ?
C39 Si2 N2 C12 -61.2(4) . . . . ?
C39 Si2 C33 C34 146.1(7) . . . . ?
C39 Si2 C33 C35 -83.5(7) . . . . ?
C39 Si2 C36 C37 171.9(5) . . . . ?
C39 Si2 C36 C38 43.6(7) . . . . ?
C39A Si2A N2 Al1 128.6(6) . . . . ?
C39A Si2A N2 C12 -51.2(8) . . . . ?
C39A Si2A C33A C34A 142.5(15) . . . . ?
C39A Si2A C33A C35A -74.5(15) . . . . ?
C39A Si2A C36A C37A 155.6(13) . . . . ?
C39A Si2A C36A C38A 30.2(15) . . . . ?
C42 O2 C53 C52 -173.6(8) . . . . ?
C42A O2A C53A C52A -176.3(9) . . . . ?
C43 O3 C44 C45 -175.7(8) . . . . ?
C43A O3A C44A K1 117.0(10) . . . . ?
C43A O3A C44A C45A 179.7(10) . . . . ?
C44 O3 C43 C42 176.4(8) . . . . ?
C44A O3A C43A K1 -115.5(10) . . . . ?
C44A O3A C43A C42A -177.8(11) . . . . ?
C45 O4 C46 C47 178.1(9) . . . . ?
C45A O4A C46A C47A -179.3(10) . . . . ?
C46 O4 C45 C44 -177.8(8) . . . . ?
C46A O4A C45A K1 153.9(11) . . . . ?
C46A O4A C45A C44A -172.2(10) . . . . ?
C47 O5 C48 K1 127.6(10) . . . . ?
C47 O5 C48 C49 -174.6(9) . . . . ?
C47A O5A C48A C49A 177.6(8) . . . . ?
C48 O5 C47 C46 178.4(9) . . . . ?
C48A O5A C47A C46A 177.6(9) . . . . ?
C49 O6 C50 C51 -177.5(9) . . . . ?
C49A O6A C50A C51A 179.1(9) . . . . ?
C50 O6 C49 C48 -172.4(9) . . . . ?
C50A O6A C49A C48A -168.0(9) . . . . ?
C51 O7 C52 C53 174.3(7) . . . . ?
C51A O7A C52A C53A 177.9(9) . . . . ?
C52 O7 C51 K1 -118.6(7) . . . . ?
C52 O7 C51 C50 175.0(8) . . . . ?
C52A O7A C51A C50A 176.3(9) . . . . ?
C53 O2 C42 C43 179.1(8) . . . . ?
C53A O2A C42A C43A 176.8(9) . . . . ?
C54 C55 C56 C57 -124(3) . . . . ?
C54A C55A C56A C57A 38(3) . . . . ?
C55 C56 C57 C58 -101(3) . . . . ?
C55A C56A C57A C58A 162(3) . . . . ?
C59 C60 C61 C62 168(3) . . . . ?
C60 C61 C62 C63 -158(3) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.759
_oxdiff_exptl_absorpt_empirical_full_min 0.622
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-5
_database_code_depnum_ccdc_archive 'CCDC 2432686'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
Australia
;
_audit_update_record             
;
2025-03-20 deposited with the CCDC.	2025-05-12 downloaded from the CCDC.
;
_audit_creation_date             2025-03-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.06 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H100 Al K N2 O7 Si2, 2.5(C6 H12)'
_chemical_formula_sum            'C74 H130 Al K N2 O7 Si2'
_chemical_formula_weight         1282.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C71 H105 Al K N2 O7 Si2'
_chemical_oxdiff_usercomment     'cyclohexane layer'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.8101(4)
_cell_length_b                   24.0778(3)
_cell_length_c                   22.5799(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.984(2)
_cell_angle_gamma                90
_cell_volume                     7953.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10875
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.8520
_cell_measurement_theta_min      3.3540
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.803
_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57144
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            50158
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.500
_diffrn_reflns_theta_min         2.701
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00  27.00   0.50    5.00    --  -46.45  91.00-170.00  208
  2  ω     13.00  62.00   0.50    5.00    --   46.45 -91.00  76.00   98
  3  ω    107.00 167.00   0.50   37.00    --  107.75  91.00-170.00  120
  4  ω     60.00 102.00   0.50   37.00    --  107.75 -91.00  76.00   84
  5  ω      2.00  30.00   0.50    5.00    --  -46.45  19.00 -90.00   56
  6  ω     -8.00  29.00   0.50    5.00    --  -46.45  19.00 -60.00   74
  7  ω     -8.00  30.00   0.50    5.00    --  -46.45  19.00 -30.00   76
  8  ω    -21.00   7.00   0.50    5.00    --  -46.45  38.00 -60.00   56
  9  ω    -25.00  42.00   0.50    5.00    --   46.45 -19.00  60.00  134
 10  ω     47.00  92.00   0.50   37.00    --  107.75 -61.00 120.00   90
 11  ω     36.00  65.00   0.50   37.00    --  107.75 -45.00 -60.00   58
 12  ω     42.00  70.00   0.50   37.00    --  107.75 -45.00 150.00   56
 13  ω     42.00  69.00   0.50   37.00    --  107.75 -45.00  60.00   54
 14  ω     36.00  61.00   0.50   37.00    --  107.75 -45.00-180.00   50
 15  ω     46.00  73.00   0.50   37.00    --  107.75 -45.00 120.00   54
 16  ω     32.00  57.00   0.50   37.00    --  107.75 -30.00-120.00   50
 17  ω     32.00  57.00   0.50   37.00    --  107.75 -30.00 150.00   50
 18  ω    101.00 131.00   0.50   37.00    --  107.75  30.00 150.00   60
 19  ω     32.00  57.00   0.50   37.00    --  107.75 -30.00  60.00   50
 20  ω     33.00  59.00   0.50   37.00    --  107.75 -30.00 -30.00   52
 21  ω     34.00 120.00   0.50   37.00    --  107.75 -77.00  90.00  172
 22  ω     36.00  73.00   0.50   37.00    --  107.75 -45.00 -30.00   74
 23  ω    133.00 172.00   0.50   37.00    --  107.75  30.00 150.00   78
 24  ω     41.00  73.00   0.50   37.00    --  107.75 -45.00   0.00   64
 25  ω     32.00  57.00   0.50   37.00    --  107.75 -30.00 -90.00   50
 26  ω     34.00  59.00   0.50   37.00    --  107.75 -30.00  90.00   50
 27  ω     45.00  93.00   0.50   37.00    --  107.75 -61.00 -90.00   96
 28  ω     37.00  70.00   0.50   37.00    --  107.75 -45.00-150.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0462918000
_diffrn_orient_matrix_UB_12      -0.0401026000
_diffrn_orient_matrix_UB_13      0.0392559000
_diffrn_orient_matrix_UB_21      -0.0762800000
_diffrn_orient_matrix_UB_22      0.0429431000
_diffrn_orient_matrix_UB_23      0.0028602000
_diffrn_orient_matrix_UB_31      -0.0559185000
_diffrn_orient_matrix_UB_32      -0.0254575000
_diffrn_orient_matrix_UB_33      -0.0567083000
_diffrn_oxdiff_ac3_digest_hkl    01c1126c29670f79939cff5cee0ee9e154b761
_diffrn_oxdiff_digest_hkl        
;
019fafc6c829d1d2470d588199b9dddaadcaff
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9520
_reflns_number_total             13965
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1041
_refine_ls_number_reflns         13965
_refine_ls_number_restraints     512
_refine_ls_R_factor_all          0.1463
_refine_ls_R_factor_gt           0.1124
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1744P)²+9.0557P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2972
_refine_ls_wR_factor_ref         0.3242
_refine_special_details          ?
_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. Restrained distances
 C65-C60 = C61-C60 = C62-C61 = C63-C62 = C64-C63 = C65-C64
 1.53 with sigma of 0.008
 C73A-C72A = C77A-C72A = C77A-C76A = C76A-C75A = C75A-C74A = C74A-C73A
 1.53 with sigma of 0.008
 C72-C73 = C73-C74 = C74-C75 = C75-C76 = C76-C77 = C77-C72
 1.53 with sigma of 0.008
 C56A-C57A = C59A-C58A = C49A-C48A = C51A-C50A = C53A-C52A
 1.53 with sigma of 0.008
 C49-C48 = C51-C50 = C53-C52 = C55-C54 = C57-C56 = C59-C58
 1.53 with sigma of 0.008
 O5A-C53A = O4A-C52A = O4A-C51A = O3A-C50A = O3A-C49A = O2A-C48A = O2A-C59A =
 O7A-C58A = O7A-C57A = O6A-C56A
 1.4 with sigma of 0.008
 O5A-C54A
 1.4 with sigma of 0.008
 O2-C48 = O3-C49 = O3-C50 = O4-C51 = O4-C52 = O5-C53 = O5-C54 = O6-C55 = O6-
 C56 = O7-C57 = O7-C58 = O2-C59
 1.4 with sigma of 0.008
 C54A-C55A
 1.53 with sigma of 0.008
 C32-C30 = C32A-C30A = C31A-C30A = C31-C30
 1.53 with sigma of 0.008
 C61A-C60A = C62A-C61A = C63A-C62A = C64A-C63A = C65A-C64A = C65A-C60A
 1.53 with sigma of 0.008
 C70A-C69A = C71A-C70A = C71A-C66A = C67A-C66A = C68A-C67A = C69A-C68A
 1.53 with sigma of 0.008
 C27-C28 = C27-C29 = C27A-C28A = C27A-C29A
 1.53 with sigma of 0.008
 C71-C66 = C67-C66 = C68-C67 = C69-C68 = C70-C69 = C71-C70
 1.53 with sigma of 0.008
 C72A-C74A = C73A-C75A = C74A-C76A = C75A-C77A = C76A-C72A = C77A-C73A
 2.5 with sigma of 0.008
 C72-C74 = C73-C75 = C74-C76 = C75-C77 = C76-C72 = C73-C77
 2.5 with sigma of 0.008
 K1-C56
 3.45 with sigma of 0.008
 O2-C49 = O3-C48 = O3-C51 = O4-C50 = O4-C53 = O5-C52 = O5-C55 = O6-C54 = O6-
 C57 = O7-C56 = O7-C59 = O2-C58
 2.35 with sigma of 0.008
 C66A-C68A = C67A-C69A = C68A-C70A = C69A-C71A = C70A-C66A = C71A-C67A
 2.48 with sigma of 0.008
 C66-C68 = C67-C69 = C68-C70 = C69-C71 = C70-C66 = C71-C67
 2.5 with sigma of 0.008
3. Uiso/Uaniso restraints and constraints
C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim C77: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
O2A \\sim O3A \\sim O4A \\sim O5A \\sim O6A \\sim O7A \\sim C48A \\sim C49A
\\sim C50A \\sim C51A \\sim C52A \\sim C53A \\sim C54A \\sim C55A \\sim C56A
\\sim C57A \\sim C58A \\sim C59A: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim C48 \\sim C49 \\sim C50
\\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58
\\sim C59: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
within 2A
C30 \\sim C30A \\sim C31 \\sim C31A \\sim C32 \\sim C32A: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01 within 2A
C60A \\sim C61A \\sim C62A \\sim C63A \\sim C64A \\sim C65A: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C66A \\sim C67A \\sim C68A \\sim C69A \\sim C70A \\sim C71A: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
C27 \\sim C27A \\sim C28 \\sim C28A \\sim C29 \\sim C29A: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01 within 2A
Uanis(C27A) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
4. Others
 Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(O5A)=Sof(O6A)=Sof(O7A)=Sof(C48A)=Sof(H48C)=
 Sof(H48D)=Sof(C49A)=Sof(H49C)=Sof(H49D)=Sof(C50A)=Sof(H50C)=Sof(H50D)=
 Sof(C51A)=Sof(H51C)=Sof(H51D)=Sof(C52A)=Sof(H52C)=Sof(H52D)=Sof(C53A)=
 Sof(H53C)=Sof(H53D)=Sof(C54A)=Sof(H54C)=Sof(H54D)=Sof(C55A)=Sof(H55C)=
 Sof(H55D)=Sof(C56A)=Sof(H56C)=Sof(H56D)=Sof(C57A)=Sof(H57C)=Sof(H57D)=
 Sof(C58A)=Sof(H58C)=Sof(H58D)=Sof(C59A)=Sof(H59C)=Sof(H59D)=1-FVAR(1)
 Sof(O2)=Sof(O3)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(O7)=Sof(C48)=Sof(H48A)=Sof(H48B)=
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51A)=
 Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=
 Sof(H54A)=Sof(H54B)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(C56)=Sof(H56A)=Sof(H56B)=
 Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(C59)=Sof(H59A)=
 Sof(H59B)=FVAR(1)
 Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C32A)=
 Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(2)
 Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32)=Sof(H32A)=
 Sof(H32B)=Sof(H32C)=FVAR(2)
 Sof(C60A)=Sof(H60C)=Sof(H60D)=Sof(C61A)=Sof(H61C)=Sof(H61D)=Sof(C62A)=
 Sof(H62C)=Sof(H62D)=Sof(C63A)=Sof(H63C)=Sof(H63D)=Sof(C64A)=Sof(H64C)=
 Sof(H64D)=Sof(C65A)=Sof(H65C)=Sof(H65D)=1-FVAR(3)
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(C62)=Sof(H62A)=
 Sof(H62B)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(C65)=
 Sof(H65A)=Sof(H65B)=FVAR(3)
 Sof(C66A)=Sof(H66C)=Sof(H66D)=Sof(C67A)=Sof(H67C)=Sof(H67D)=Sof(C68A)=
 Sof(H68C)=Sof(H68D)=Sof(C69A)=Sof(H69C)=Sof(H69D)=Sof(C70A)=Sof(H70C)=
 Sof(H70D)=Sof(C71A)=Sof(H71C)=Sof(H71D)=1-FVAR(4)
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(C68)=Sof(H68A)=
 Sof(H68B)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(C71)=
 Sof(H71A)=Sof(H71B)=FVAR(4)
 Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29A)=
 Sof(H29D)=Sof(H29E)=Sof(H29F)=1-FVAR(5)
 Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=
 Sof(H29B)=Sof(H29C)=FVAR(5)
 Fixed Sof: C72(0.25) H72A(0.25) H72B(0.25) C72A(0.25) H72C(0.25) H72D(0.25)
 C73(0.25) H73A(0.25) H73B(0.25) C73A(0.25) H73C(0.25) H73D(0.25) C74(0.25)
 H74A(0.25) H74B(0.25) C74A(0.25) H74C(0.25) H74D(0.25) C75(0.25) H75A(0.25)
 H75B(0.25) C75A(0.25) H75C(0.25) H75D(0.25) C76(0.25) H76A(0.25) H76B(0.25)
 C76A(0.25) H76C(0.25) H76D(0.25) C77(0.25) H77A(0.25) H77B(0.25) C77A(0.25)
 H77C(0.25) H77D(0.25)
 Fixed Uiso: H(0.06)
5.a Ternary CH refined with riding coordinates:
 C24(H24), C27(H27), C27A(H27A), C30(H30), C30A(H30A), C33(H33), C36(H36),
 C39(H39)
5.b Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C48A(H48C,H48D), C49(H49A,H49B), C49A(H49C,H49D), C50(H50A,
 H50B), C50A(H50C,H50D), C51(H51A,H51B), C51A(H51C,H51D), C52(H52A,H52B),
 C52A(H52C,H52D), C53(H53A,H53B), C53A(H53C,H53D), C54(H54A,H54B), C54A(H54C,
 H54D), C55(H55A,H55B), C55A(H55C,H55D), C56(H56A,H56B), C56A(H56C,H56D),
 C57(H57A,H57B), C57A(H57C,H57D), C58(H58A,H58B), C58A(H58C,H58D), C59(H59A,
 H59B), C59A(H59C,H59D), C60(H60A,H60B), C60A(H60C,H60D), C61(H61A,H61B),
 C61A(H61C,H61D), C62(H62A,H62B), C62A(H62C,H62D), C63(H63A,H63B), C63A(H63C,
 H63D), C64(H64A,H64B), C64A(H64C,H64D), C65(H65A,H65B), C65A(H65C,H65D),
 C66(H66A,H66B), C66A(H66C,H66D), C67(H67A,H67B), C67A(H67C,H67D), C68(H68A,
 H68B), C68A(H68C,H68D), C69(H69A,H69B), C69A(H69C,H69D), C70(H70A,H70B),
 C70A(H70C,H70D), C71(H71A,H71B), C71A(H71C,H71D), C72(H72A,H72B), C72A(H72C,
 H72D), C73(H73A,H73B), C73A(H73C,H73D), C74(H74A,H74B), C74A(H74C,H74D),
 C75(H75A,H75B), C75A(H75C,H75D), C76(H76A,H76B), C76A(H76C,H76D), C77(H77A,
 H77B), C77A(H77C,H77D)
5.c 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)
5.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C),
 C28A(H28D,H28E,H28F), C29(H29A,H29B,H29C), C29A(H29D,H29E,H29F), C31(H31A,H31B,
 H31C), C31A(H31D,H31E,H31F), C32(H32A,H32B,H32C), C32A(H32D,H32E,H32F),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,
 H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.60191(9) 0.63997(5) 0.59573(6) 0.0707(4) Uani 1 1 d D . . . .
Si1 Si 0.28093(12) 0.79105(6) 0.33884(7) 0.0707(5) Uani 1 1 d . . . . .
Si2 Si 0.65182(11) 0.75755(6) 0.27514(7) 0.0683(4) Uani 1 1 d . . . . .
Al1 Al 0.46892(10) 0.71669(5) 0.33657(6) 0.0529(4) Uani 1 1 d . . . . .
H H 0.489(3) 0.767(2) 0.378(2) 0.060 Uiso 1 1 d . U . . .
O1 O 0.4118(2) 0.67692(11) 0.25138(14) 0.0486(7) Uani 1 1 d . . . . .
O2 O 0.6697(5) 0.7442(3) 0.5595(4) 0.0841(19) Uani 0.541(5) 1 d D U P A 1
O2A O 0.5587(6) 0.7466(4) 0.5617(4) 0.087(2) Uani 0.459(5) 1 d D U P A 2
O3 O 0.4970(5) 0.7329(3) 0.5873(3) 0.0742(17) Uani 0.541(5) 1 d D U P A 1
O3A O 0.4359(6) 0.6929(3) 0.6305(4) 0.079(2) Uani 0.459(5) 1 d D U P A 2
O4 O 0.4441(5) 0.6352(2) 0.6384(4) 0.0777(18) Uani 0.541(5) 1 d D U P A 1
O4A O 0.4600(6) 0.5779(3) 0.6455(4) 0.0707(19) Uani 0.459(5) 1 d D U P A 2
O5 O 0.5590(5) 0.5447(3) 0.6453(4) 0.0861(19) Uani 0.541(5) 1 d D U P A 1
O5A O 0.6356(5) 0.5346(3) 0.6563(4) 0.0679(19) Uani 0.459(5) 1 d D U P A 2
O6 O 0.7316(6) 0.5548(3) 0.6201(4) 0.095(2) Uani 0.541(5) 1 d D U P A 1
O6A O 0.7573(6) 0.5878(4) 0.5895(4) 0.078(2) Uani 0.459(5) 1 d D U P A 2
O7 O 0.7830(6) 0.6534(3) 0.5627(5) 0.093(2) Uani 0.541(5) 1 d D U P A 1
O7A O 0.7337(7) 0.7002(4) 0.5598(4) 0.090(2) Uani 0.459(5) 1 d D U P A 2
N1 N 0.3345(3) 0.72971(15) 0.32509(18) 0.0549(9) Uani 1 1 d . . . . .
N2 N 0.5719(3) 0.70919(15) 0.29102(18) 0.0548(9) Uani 1 1 d . . . . .
C1 C 0.3289(3) 0.65391(17) 0.2578(2) 0.0472(10) Uani 1 1 d . . . . .
C2 C 0.2856(3) 0.68391(18) 0.2980(2) 0.0524(11) Uani 1 1 d . . . . .
C3 C 0.2003(4) 0.6633(2) 0.3062(3) 0.0623(13) Uani 1 1 d . . . . .
H3 H 0.168112 0.681112 0.334139 0.075 Uiso 1 1 calc R U . . .
C4 C 0.1606(3) 0.6170(2) 0.2745(3) 0.0631(13) Uani 1 1 d . . . . .
C5 C 0.2089(3) 0.58939(19) 0.2357(2) 0.0569(12) Uani 1 1 d . . . . .
H5 H 0.182573 0.557615 0.214777 0.068 Uiso 1 1 calc R U . . .
C6 C 0.2959(3) 0.60724(16) 0.2264(2) 0.0474(10) Uani 1 1 d . . . . .
C7 C 0.3528(3) 0.58209(18) 0.1820(2) 0.0532(11) Uani 1 1 d . . . . .
C8 C 0.4539(3) 0.59256(17) 0.2052(2) 0.0486(10) Uani 1 1 d . . . . .
C9 C 0.5258(3) 0.55918(19) 0.1943(2) 0.0527(11) Uani 1 1 d . . . . .
H9 H 0.513368 0.525518 0.172610 0.063 Uiso 1 1 calc R U . . .
C10 C 0.6167(3) 0.5745(2) 0.2149(2) 0.0604(12) Uani 1 1 d . . . . .
C11 C 0.6344(3) 0.6233(2) 0.2472(2) 0.0609(12) Uani 1 1 d . . . . .
H11 H 0.696152 0.632700 0.261843 0.073 Uiso 1 1 calc R U . . .
C12 C 0.5660(3) 0.65884(18) 0.2591(2) 0.0518(11) Uani 1 1 d . . . . .
C13 C 0.4769(3) 0.64078(17) 0.2371(2) 0.0472(10) Uani 1 1 d . . . . .
C14 C 0.0617(4) 0.6004(3) 0.2809(4) 0.089(2) Uani 1 1 d . . . . .
C15 C 0.0505(6) 0.5995(4) 0.3478(5) 0.117(3) Uani 1 1 d . . . . .
H15A H 0.094305 0.573194 0.369450 0.176 Uiso 1 1 calc R U . . .
H15B H -0.011804 0.587946 0.351501 0.176 Uiso 1 1 calc R U . . .
H15C H 0.062016 0.636688 0.364936 0.176 Uiso 1 1 calc R U . . .
C16 C -0.0033(5) 0.6442(4) 0.2480(6) 0.154(5) Uani 1 1 d . . . . .
H16A H 0.014492 0.681204 0.263848 0.231 Uiso 1 1 calc R U . . .
H16B H -0.066072 0.636261 0.254065 0.231 Uiso 1 1 calc R U . . .
H16C H 0.000298 0.643168 0.205005 0.231 Uiso 1 1 calc R U . . .
C17 C 0.0369(5) 0.5434(3) 0.2561(5) 0.110(3) Uani 1 1 d . . . . .
H17A H 0.035530 0.543615 0.212523 0.165 Uiso 1 1 calc R U . . .
H17B H -0.023399 0.532930 0.265103 0.165 Uiso 1 1 calc R U . . .
H17C H 0.082567 0.516474 0.274410 0.165 Uiso 1 1 calc R U . . .
C18 C 0.3266(4) 0.6144(3) 0.1219(2) 0.0751(15) Uani 1 1 d . . . . .
H18A H 0.261621 0.608702 0.106672 0.113 Uiso 1 1 calc R U . . .
H18B H 0.363333 0.600583 0.092470 0.113 Uiso 1 1 calc R U . . .
H18C H 0.338500 0.654051 0.128831 0.113 Uiso 1 1 calc R U . . .
C19 C 0.3325(4) 0.5206(2) 0.1714(3) 0.0778(17) Uani 1 1 d . . . . .
H19A H 0.345006 0.500601 0.209561 0.117 Uiso 1 1 calc R U . . .
H19B H 0.371397 0.505811 0.143708 0.117 Uiso 1 1 calc R U . . .
H19C H 0.268124 0.515808 0.153944 0.117 Uiso 1 1 calc R U . . .
C20 C 0.6980(4) 0.5386(3) 0.2026(3) 0.0760(16) Uani 1 1 d . . . . .
C21 C 0.6681(5) 0.4860(3) 0.1683(4) 0.098(2) Uani 1 1 d . . . . .
H21A H 0.630507 0.463628 0.191336 0.146 Uiso 1 1 calc R U . . .
H21B H 0.722061 0.464626 0.161932 0.146 Uiso 1 1 calc R U . . .
H21C H 0.632267 0.495674 0.129434 0.146 Uiso 1 1 calc R U . . .
C22 C 0.7590(5) 0.5730(4) 0.1668(4) 0.106(3) Uani 1 1 d . . . . .
H22A H 0.722464 0.586164 0.129530 0.159 Uiso 1 1 calc R U . . .
H22B H 0.809143 0.549681 0.157284 0.159 Uiso 1 1 calc R U . . .
H22C H 0.784264 0.604838 0.190847 0.159 Uiso 1 1 calc R U . . .
C23 C 0.7558(4) 0.5222(3) 0.2632(3) 0.0813(17) Uani 1 1 d . . . . .
H23A H 0.779699 0.555741 0.284713 0.122 Uiso 1 1 calc R U . . .
H23B H 0.806885 0.498570 0.255931 0.122 Uiso 1 1 calc R U . . .
H23C H 0.717482 0.501748 0.287480 0.122 Uiso 1 1 calc R U . . .
C24 C 0.1642(4) 0.7965(2) 0.2899(3) 0.0803(17) Uani 1 1 d . . . . .
H24 H 0.124777 0.767123 0.303971 0.096 Uiso 1 1 calc R U . . .
C25 C 0.1153(6) 0.8520(3) 0.2949(5) 0.128(3) Uani 1 1 d . . . . .
H25A H 0.108309 0.858590 0.336778 0.192 Uiso 1 1 calc R U . . .
H25B H 0.054820 0.850877 0.270024 0.192 Uiso 1 1 calc R U . . .
H25C H 0.151377 0.882103 0.281056 0.192 Uiso 1 1 calc R U . . .
C26 C 0.1675(5) 0.7848(3) 0.2233(3) 0.098(2) Uani 1 1 d . . . . .
H26A H 0.105827 0.787998 0.200321 0.147 Uiso 1 1 calc R U . . .
H26B H 0.190693 0.747104 0.218947 0.147 Uiso 1 1 calc R U . . .
H26C H 0.207973 0.811670 0.208164 0.147 Uiso 1 1 calc R U . . .
C27 C 0.3651(9) 0.8518(4) 0.3183(5) 0.068(2) Uani 0.624(18) 1 d D U P B 1
H27 H 0.425343 0.845301 0.344154 0.081 Uiso 0.624(18) 1 calc R U P B 1
C27A C 0.3426(15) 0.8508(7) 0.3350(8) 0.070(3) Uani 0.376(18) 1 d D U P B 2
H27A H 0.403201 0.842639 0.359804 0.084 Uiso 0.376(18) 1 calc R U P B 2
C28 C 0.3359(9) 0.9107(4) 0.3327(7) 0.083(3) Uani 0.624(18) 1 d D U P B 1
H28A H 0.275716 0.918828 0.309484 0.125 Uiso 0.624(18) 1 calc R U P B 1
H28B H 0.380650 0.937526 0.322278 0.125 Uiso 0.624(18) 1 calc R U P B 1
H28C H 0.332506 0.913517 0.375612 0.125 Uiso 0.624(18) 1 calc R U P B 1
C28A C 0.3105(15) 0.9042(7) 0.3624(11) 0.081(3) Uani 0.376(18) 1 d D U P B 2
H28D H 0.259375 0.920233 0.334980 0.122 Uiso 0.376(18) 1 calc R U P B 2
H28E H 0.361020 0.930851 0.369027 0.122 Uiso 0.376(18) 1 calc R U P B 2
H28F H 0.290555 0.895512 0.400785 0.122 Uiso 0.376(18) 1 calc R U P B 2
C29 C 0.3833(10) 0.8487(5) 0.2534(5) 0.079(3) Uani 0.624(18) 1 d D U P B 1
H29A H 0.409517 0.812352 0.246336 0.118 Uiso 0.624(18) 1 calc R U P B 1
H29B H 0.426310 0.878012 0.246439 0.118 Uiso 0.624(18) 1 calc R U P B 1
H29C H 0.325755 0.853644 0.225934 0.118 Uiso 0.624(18) 1 calc R U P B 1
C29A C 0.3651(17) 0.8621(9) 0.2722(10) 0.079(3) Uani 0.376(18) 1 d D U P B 2
H29D H 0.397539 0.830079 0.258887 0.119 Uiso 0.376(18) 1 calc R U P B 2
H29E H 0.403839 0.895168 0.273287 0.119 Uiso 0.376(18) 1 calc R U P B 2
H29F H 0.308324 0.868208 0.244329 0.119 Uiso 0.376(18) 1 calc R U P B 2
C30 C 0.2680(15) 0.8004(10) 0.4177(8) 0.110(4) Uani 0.68(3) 1 d D U P B 1
H30 H 0.229805 0.834564 0.418511 0.132 Uiso 0.68(3) 1 calc R U P B 1
C30A C 0.241(3) 0.793(2) 0.4209(18) 0.111(5) Uani 0.32(3) 1 d D U P B 2
H30A H 0.207895 0.827959 0.425426 0.133 Uiso 0.32(3) 1 calc R U P B 2
C31 C 0.2141(16) 0.7540(8) 0.4428(7) 0.107(4) Uani 0.68(3) 1 d D U P B 1
H31A H 0.244585 0.718332 0.439114 0.160 Uiso 0.68(3) 1 calc R U P B 1
H31B H 0.151969 0.752600 0.420261 0.160 Uiso 0.68(3) 1 calc R U P B 1
H31C H 0.211212 0.761389 0.485170 0.160 Uiso 0.68(3) 1 calc R U P B 1
C31A C 0.179(3) 0.7435(16) 0.4293(16) 0.106(5) Uani 0.32(3) 1 d D U P B 2
H31D H 0.208806 0.708801 0.420456 0.159 Uiso 0.32(3) 1 calc R U P B 2
H31E H 0.121043 0.747494 0.402085 0.159 Uiso 0.32(3) 1 calc R U P B 2
H31F H 0.167323 0.742809 0.470850 0.159 Uiso 0.32(3) 1 calc R U P B 2
C32 C 0.3579(16) 0.8132(9) 0.4586(7) 0.118(5) Uani 0.68(3) 1 d D U P B 1
H32A H 0.346526 0.817295 0.500016 0.178 Uiso 0.68(3) 1 calc R U P B 1
H32B H 0.383652 0.847818 0.445635 0.178 Uiso 0.68(3) 1 calc R U P B 1
H32C H 0.401172 0.782762 0.456482 0.178 Uiso 0.68(3) 1 calc R U P B 1
C32A C 0.326(3) 0.7899(18) 0.4691(15) 0.113(5) Uani 0.32(3) 1 d D U P B 2
H32D H 0.321115 0.817835 0.499968 0.170 Uiso 0.32(3) 1 calc R U P B 2
H32E H 0.380762 0.797320 0.450838 0.170 Uiso 0.32(3) 1 calc R U P B 2
H32F H 0.330821 0.752879 0.487325 0.170 Uiso 0.32(3) 1 calc R U P B 2
C33 C 0.6389(5) 0.7702(3) 0.1907(3) 0.0850(19) Uani 1 1 d . . . . .
H33 H 0.669826 0.806449 0.185611 0.102 Uiso 1 1 calc R U . . .
C34 C 0.5383(5) 0.7783(3) 0.1632(3) 0.100(2) Uani 1 1 d . . . . .
H34A H 0.504792 0.743573 0.166361 0.150 Uiso 1 1 calc R U . . .
H34B H 0.534242 0.788652 0.120916 0.150 Uiso 1 1 calc R U . . .
H34C H 0.511513 0.807778 0.184848 0.150 Uiso 1 1 calc R U . . .
C35 C 0.6830(6) 0.7283(3) 0.1544(3) 0.104(2) Uani 1 1 d . . . . .
H35A H 0.748165 0.725190 0.170480 0.155 Uiso 1 1 calc R U . . .
H35B H 0.675794 0.740434 0.112464 0.155 Uiso 1 1 calc R U . . .
H35C H 0.653543 0.692063 0.156605 0.155 Uiso 1 1 calc R U . . .
C36 C 0.7766(4) 0.7347(3) 0.2989(3) 0.0799(17) Uani 1 1 d . . . . .
H36 H 0.788402 0.704695 0.270490 0.096 Uiso 1 1 calc R U . . .
C37 C 0.7961(4) 0.7096(3) 0.3619(3) 0.092(2) Uani 1 1 d . . . . .
H37A H 0.785420 0.737598 0.391446 0.137 Uiso 1 1 calc R U . . .
H37B H 0.859875 0.697178 0.370111 0.137 Uiso 1 1 calc R U . . .
H37C H 0.755510 0.677782 0.364314 0.137 Uiso 1 1 calc R U . . .
C38 C 0.8439(5) 0.7815(4) 0.2918(4) 0.108(3) Uani 1 1 d . . . . .
H38A H 0.831782 0.795838 0.250715 0.162 Uiso 1 1 calc R U . . .
H38B H 0.906516 0.767196 0.300157 0.162 Uiso 1 1 calc R U . . .
H38C H 0.836420 0.811484 0.320007 0.162 Uiso 1 1 calc R U . . .
C39 C 0.6265(5) 0.8260(2) 0.3112(3) 0.0848(19) Uani 1 1 d . . . . .
H39 H 0.558850 0.826498 0.310485 0.102 Uiso 1 1 calc R U . . .
C40 C 0.6484(7) 0.8788(3) 0.2771(4) 0.123(3) Uani 1 1 d . . . . .
H40A H 0.713435 0.879169 0.273443 0.184 Uiso 1 1 calc R U . . .
H40B H 0.633870 0.911816 0.299268 0.184 Uiso 1 1 calc R U . . .
H40C H 0.611643 0.879020 0.237051 0.184 Uiso 1 1 calc R U . . .
C41 C 0.6683(6) 0.8311(3) 0.3768(4) 0.106(2) Uani 1 1 d . . . . .
H41A H 0.654801 0.797528 0.398388 0.159 Uiso 1 1 calc R U . . .
H41B H 0.642480 0.863520 0.394382 0.159 Uiso 1 1 calc R U . . .
H41C H 0.734714 0.835539 0.380115 0.159 Uiso 1 1 calc R U . . .
C42 C 0.4864(3) 0.64963(17) 0.3909(2) 0.0517(11) Uani 1 1 d . . . . .
C43 C 0.5694(4) 0.6216(2) 0.4031(3) 0.0668(14) Uani 1 1 d . . . . .
H43 H 0.615013 0.629657 0.379156 0.080 Uiso 1 1 calc R U . . .
C44 C 0.5890(4) 0.5827(2) 0.4484(3) 0.0782(17) Uani 1 1 d . . . . .
H44 H 0.646737 0.564618 0.454693 0.094 Uiso 1 1 calc R U . . .
C45 C 0.5260(5) 0.5704(2) 0.4837(3) 0.0736(17) Uani 1 1 d . . . . .
H45 H 0.539552 0.543997 0.515048 0.088 Uiso 1 1 calc R U . . .
C46 C 0.4425(5) 0.5962(2) 0.4743(2) 0.0698(15) Uani 1 1 d . . . . .
H46 H 0.397833 0.587554 0.498825 0.084 Uiso 1 1 calc R U . . .
C47 C 0.4235(4) 0.6354(2) 0.4280(2) 0.0609(12) Uani 1 1 d . . . . .
H47 H 0.365289 0.652932 0.421768 0.073 Uiso 1 1 calc R U . . .
C48 C 0.6025(7) 0.7827(4) 0.5386(5) 0.085(2) Uani 0.541(5) 1 d D U P A 1
H48A H 0.572164 0.771969 0.497990 0.102 Uiso 0.541(5) 1 calc R U P A 1
H48B H 0.630603 0.819770 0.535809 0.102 Uiso 0.541(5) 1 calc R U P A 1
C48A C 0.4958(9) 0.7739(6) 0.5918(7) 0.090(3) Uani 0.459(5) 1 d D U P A 2
H48C H 0.477304 0.809949 0.572440 0.108 Uiso 0.459(5) 1 calc R U P A 2
H48D H 0.521971 0.780614 0.634273 0.108 Uiso 0.459(5) 1 calc R U P A 2
C49 C 0.5330(7) 0.7854(3) 0.5805(6) 0.083(2) Uani 0.541(5) 1 d D U P A 1
H49A H 0.562183 0.799669 0.619959 0.100 Uiso 0.541(5) 1 calc R U P A 1
H49B H 0.483238 0.811218 0.564175 0.100 Uiso 0.541(5) 1 calc R U P A 1
C49A C 0.4147(10) 0.7339(5) 0.5867(7) 0.087(2) Uani 0.459(5) 1 d D U P A 2
H49C H 0.358780 0.754132 0.593176 0.104 Uiso 0.459(5) 1 calc R U P A 2
H49D H 0.403575 0.716890 0.546352 0.104 Uiso 0.459(5) 1 calc R U P A 2
C50 C 0.4239(7) 0.7329(3) 0.6193(6) 0.086(2) Uani 0.541(5) 1 d D U P A 1
H50A H 0.377515 0.760134 0.601231 0.103 Uiso 0.541(5) 1 calc R U P A 1
H50B H 0.445682 0.744571 0.661182 0.103 Uiso 0.541(5) 1 calc R U P A 1
C50A C 0.3618(8) 0.6564(5) 0.6280(7) 0.079(2) Uani 0.459(5) 1 d D U P A 2
H50C H 0.342726 0.643143 0.586453 0.094 Uiso 0.459(5) 1 calc R U P A 2
H50D H 0.309315 0.675406 0.641483 0.094 Uiso 0.459(5) 1 calc R U P A 2
C51 C 0.3810(6) 0.6770(4) 0.6194(7) 0.083(2) Uani 0.541(5) 1 d D U P A 1
H51A H 0.334012 0.677630 0.646129 0.099 Uiso 0.541(5) 1 calc R U P A 1
H51B H 0.349972 0.668272 0.578384 0.099 Uiso 0.541(5) 1 calc R U P A 1
C51A C 0.3936(8) 0.6078(5) 0.6694(5) 0.075(2) Uani 0.459(5) 1 d D U P A 2
H51C H 0.419302 0.621790 0.709770 0.090 Uiso 0.459(5) 1 calc R U P A 2
H51D H 0.341102 0.583371 0.673381 0.090 Uiso 0.459(5) 1 calc R U P A 2
C52 C 0.4111(6) 0.5828(4) 0.6466(7) 0.089(2) Uani 0.541(5) 1 d D U P A 1
H52A H 0.381471 0.568153 0.607323 0.107 Uiso 0.541(5) 1 calc R U P A 1
H52B H 0.363803 0.585346 0.672939 0.107 Uiso 0.541(5) 1 calc R U P A 1
C52A C 0.4820(10) 0.5299(5) 0.6791(7) 0.070(2) Uani 0.459(5) 1 d D U P A 2
H52C H 0.427906 0.505260 0.675520 0.085 Uiso 0.459(5) 1 calc R U P A 2
H52D H 0.499763 0.539793 0.721856 0.085 Uiso 0.459(5) 1 calc R U P A 2
C53 C 0.4825(8) 0.5430(4) 0.6732(8) 0.086(2) Uani 0.541(5) 1 d D U P A 1
H53A H 0.500578 0.551788 0.716311 0.103 Uiso 0.541(5) 1 calc R U P A 1
H53B H 0.456915 0.504978 0.670218 0.103 Uiso 0.541(5) 1 calc R U P A 1
C53A C 0.5606(7) 0.4996(4) 0.6568(6) 0.069(2) Uani 0.459(5) 1 d D U P A 2
H53C H 0.579169 0.467405 0.683203 0.082 Uiso 0.459(5) 1 calc R U P A 2
H53D H 0.539818 0.485406 0.615814 0.082 Uiso 0.459(5) 1 calc R U P A 2
C54 C 0.6199(7) 0.5012(4) 0.6593(6) 0.088(2) Uani 0.541(5) 1 d D U P A 1
H54A H 0.586666 0.465577 0.651775 0.106 Uiso 0.541(5) 1 calc R U P A 1
H54B H 0.645361 0.502885 0.702452 0.106 Uiso 0.541(5) 1 calc R U P A 1
C54A C 0.7108(7) 0.5073(5) 0.6391(7) 0.070(2) Uani 0.459(5) 1 d D U P A 2
H54C H 0.689645 0.485773 0.602240 0.085 Uiso 0.459(5) 1 calc R U P A 2
H54D H 0.734900 0.480514 0.670989 0.085 Uiso 0.459(5) 1 calc R U P A 2
C55 C 0.6960(7) 0.5027(4) 0.6236(7) 0.091(3) Uani 0.541(5) 1 d D U P A 1
H55A H 0.745032 0.477337 0.642105 0.109 Uiso 0.541(5) 1 calc R U P A 1
H55B H 0.673536 0.489050 0.582635 0.109 Uiso 0.541(5) 1 calc R U P A 1
C55A C 0.7893(9) 0.5454(5) 0.6275(6) 0.075(2) Uani 0.459(5) 1 d D U P A 2
H55C H 0.820168 0.560954 0.665955 0.090 Uiso 0.459(5) 1 calc R U P A 2
H55D H 0.834812 0.523465 0.609587 0.090 Uiso 0.459(5) 1 calc R U P A 2
C56 C 0.7981(7) 0.5587(3) 0.5868(7) 0.104(2) Uani 0.541(5) 1 d D U P A 1
H56A H 0.771900 0.549014 0.544987 0.125 Uiso 0.541(5) 1 calc R U P A 1
H56B H 0.844720 0.530246 0.600991 0.125 Uiso 0.541(5) 1 calc R U P A 1
C56A C 0.8243(10) 0.6272(7) 0.5804(8) 0.085(2) Uani 0.459(5) 1 d D U P A 2
H56C H 0.877373 0.606592 0.569755 0.102 Uiso 0.459(5) 1 calc R U P A 2
H56D H 0.845089 0.645760 0.619238 0.102 Uiso 0.459(5) 1 calc R U P A 2
C57 C 0.8449(6) 0.6127(4) 0.5858(9) 0.099(3) Uani 0.541(5) 1 d D U P A 1
H57A H 0.873257 0.622841 0.627003 0.118 Uiso 0.541(5) 1 calc R U P A 1
H57B H 0.893998 0.609782 0.560808 0.118 Uiso 0.541(5) 1 calc R U P A 1
C57A C 0.8002(10) 0.6723(7) 0.5337(6) 0.088(2) Uani 0.459(5) 1 d D U P A 2
H57C H 0.853154 0.696419 0.529963 0.105 Uiso 0.459(5) 1 calc R U P A 2
H57D H 0.775007 0.656760 0.493910 0.105 Uiso 0.459(5) 1 calc R U P A 2
C58 C 0.8130(6) 0.7057(4) 0.5494(7) 0.093(2) Uani 0.541(5) 1 d D U P A 1
H58A H 0.858027 0.702314 0.521494 0.112 Uiso 0.541(5) 1 calc R U P A 1
H58B H 0.843754 0.723665 0.586616 0.112 Uiso 0.541(5) 1 calc R U P A 1
C58A C 0.6884(12) 0.7425(6) 0.5244(7) 0.094(3) Uani 0.459(5) 1 d D U P A 2
H58C H 0.645823 0.725664 0.491062 0.112 Uiso 0.459(5) 1 calc R U P A 2
H58D H 0.733818 0.764636 0.506696 0.112 Uiso 0.459(5) 1 calc R U P A 2
C59 C 0.7344(8) 0.7411(4) 0.5214(5) 0.092(2) Uani 0.541(5) 1 d D U P A 1
H59A H 0.756474 0.778858 0.513779 0.110 Uiso 0.541(5) 1 calc R U P A 1
H59B H 0.706457 0.724864 0.482531 0.110 Uiso 0.541(5) 1 calc R U P A 1
C59A C 0.6348(10) 0.7811(6) 0.5598(8) 0.090(3) Uani 0.459(5) 1 d D U P A 2
H59C H 0.668325 0.789186 0.600283 0.108 Uiso 0.459(5) 1 calc R U P A 2
H59D H 0.617727 0.816267 0.538207 0.108 Uiso 0.459(5) 1 calc R U P A 2
C60 C 0.4666(10) 0.4198(7) 0.0558(5) 0.103(4) Uiso 0.564(13) 1 d D U P C 1
H60A H 0.412763 0.400022 0.066472 0.123 Uiso 0.564(13) 1 calc R U P C 1
H60B H 0.472258 0.456765 0.075207 0.123 Uiso 0.564(13) 1 calc R U P C 1
C60A C 0.4898(14) 0.4272(8) 0.0480(9) 0.112(5) Uiso 0.436(13) 1 d D U P C 2
H60C H 0.470131 0.454175 0.076556 0.134 Uiso 0.436(13) 1 calc R U P C 2
H60D H 0.539621 0.443779 0.029365 0.134 Uiso 0.436(13) 1 calc R U P C 2
C61 C 0.4645(11) 0.4234(5) -0.0124(5) 0.098(3) Uiso 0.564(13) 1 d D U P C 1
H61A H 0.419928 0.451623 -0.030490 0.117 Uiso 0.564(13) 1 calc R U P C 1
H61B H 0.525599 0.432773 -0.022156 0.117 Uiso 0.564(13) 1 calc R U P C 1
C61A C 0.5205(16) 0.3719(8) 0.0797(8) 0.109(5) Uiso 0.436(13) 1 d D U P C 2
H61C H 0.562204 0.377995 0.117918 0.131 Uiso 0.436(13) 1 calc R U P C 2
H61D H 0.467776 0.349089 0.087232 0.131 Uiso 0.436(13) 1 calc R U P C 2
C62 C 0.4352(9) 0.3650(5) -0.0347(8) 0.108(4) Uiso 0.564(13) 1 d D U P C 1
H62A H 0.415846 0.364537 -0.078671 0.130 Uiso 0.564(13) 1 calc R U P C 1
H62B H 0.384509 0.350957 -0.014942 0.130 Uiso 0.564(13) 1 calc R U P C 1
C62A C 0.5705(12) 0.3457(9) 0.0315(8) 0.110(5) Uiso 0.436(13) 1 d D U P C 2
H62C H 0.606893 0.373775 0.013515 0.132 Uiso 0.436(13) 1 calc R U P C 2
H62D H 0.611130 0.315061 0.048305 0.132 Uiso 0.436(13) 1 calc R U P C 2
C63 C 0.5227(10) 0.3304(7) -0.0165(6) 0.105(4) Uiso 0.564(13) 1 d D U P C 1
H63A H 0.517335 0.293454 -0.036056 0.126 Uiso 0.564(13) 1 calc R U P C 1
H63B H 0.576930 0.349755 -0.027065 0.126 Uiso 0.564(13) 1 calc R U P C 1
C63A C 0.4913(14) 0.3242(7) -0.0144(9) 0.111(5) Uiso 0.436(13) 1 d D U P C 2
H63C H 0.443048 0.306630 0.005063 0.133 Uiso 0.436(13) 1 calc R U P C 2
H63D H 0.512281 0.297649 -0.042911 0.133 Uiso 0.436(13) 1 calc R U P C 2
C64 C 0.5284(11) 0.3251(5) 0.0517(5) 0.101(4) Uiso 0.564(13) 1 d D U P C 1
H64A H 0.575534 0.297937 0.068832 0.121 Uiso 0.564(13) 1 calc R U P C 1
H64B H 0.468785 0.314754 0.063179 0.121 Uiso 0.564(13) 1 calc R U P C 1
C64A C 0.4593(16) 0.3793(8) -0.0448(8) 0.109(5) Uiso 0.436(13) 1 d D U P C 2
H64C H 0.417535 0.372483 -0.082843 0.131 Uiso 0.436(13) 1 calc R U P C 2
H64D H 0.512130 0.401253 -0.053530 0.131 Uiso 0.436(13) 1 calc R U P C 2
C65 C 0.5558(10) 0.3850(5) 0.0703(8) 0.108(4) Uiso 0.564(13) 1 d D U P C 1
H65A H 0.602942 0.398966 0.047366 0.130 Uiso 0.564(13) 1 calc R U P C 1
H65B H 0.580380 0.386887 0.113624 0.130 Uiso 0.564(13) 1 calc R U P C 1
C65A C 0.4092(13) 0.4099(9) 0.0003(8) 0.114(5) Uiso 0.436(13) 1 d D U P C 2
H65C H 0.375357 0.442632 -0.018208 0.137 Uiso 0.436(13) 1 calc R U P C 2
H65D H 0.366426 0.385036 0.017124 0.137 Uiso 0.436(13) 1 calc R U P C 2
C66 C 0.8781(11) 0.3831(5) 0.4623(7) 0.150(4) Uiso 0.713(10) 1 d D U P D 1
H66A H 0.861841 0.343462 0.455715 0.180 Uiso 0.713(10) 1 calc R U P D 1
H66B H 0.935711 0.384804 0.491135 0.180 Uiso 0.713(10) 1 calc R U P D 1
C66A C 0.964(2) 0.4937(13) 0.4680(16) 0.169(9) Uiso 0.287(10) 1 d D U P D -2
H66C H 1.004279 0.488871 0.437476 0.203 Uiso 0.287(10) 1 calc R U P D -2
H66D H 0.979164 0.529249 0.489115 0.203 Uiso 0.287(10) 1 calc R U P D -2
C67 C 0.8042(10) 0.4113(5) 0.4894(6) 0.154(4) Uiso 0.713(10) 1 d D U P D 1
H67A H 0.744422 0.396995 0.469516 0.185 Uiso 0.713(10) 1 calc R U P D 1
H67B H 0.810932 0.400875 0.532237 0.185 Uiso 0.713(10) 1 calc R U P D 1
C67A C 0.976(2) 0.4455(14) 0.5125(15) 0.171(9) Uiso 0.287(10) 1 d D U P D -2
H67C H 1.032243 0.424412 0.507959 0.205 Uiso 0.287(10) 1 calc R U P D -2
H67D H 0.983352 0.459993 0.554054 0.205 Uiso 0.287(10) 1 calc R U P D -2
C68 C 0.8030(11) 0.4727(5) 0.4850(6) 0.168(4) Uiso 0.713(10) 1 d D U P D 1
H68A H 0.851690 0.487725 0.515877 0.202 Uiso 0.713(10) 1 calc R U P D 1
H68B H 0.743730 0.486288 0.494382 0.202 Uiso 0.713(10) 1 calc R U P D 1
C68A C 0.893(2) 0.4077(14) 0.5004(14) 0.175(9) Uiso 0.287(10) 1 d D U P D -2
H68C H 0.902855 0.373954 0.525623 0.210 Uiso 0.287(10) 1 calc R U P D -2
H68D H 0.838331 0.427268 0.510301 0.210 Uiso 0.287(10) 1 calc R U P D -2
C69 C 0.8163(11) 0.4953(5) 0.4251(7) 0.171(4) Uiso 0.713(10) 1 d D U P D 1
H69A H 0.822887 0.536223 0.427736 0.205 Uiso 0.713(10) 1 calc R U P D 1
H69B H 0.761758 0.486842 0.395154 0.205 Uiso 0.713(10) 1 calc R U P D 1
C69A C 0.878(3) 0.3916(11) 0.4343(17) 0.167(9) Uiso 0.287(10) 1 d D U P D -2
H69C H 0.829569 0.362844 0.426633 0.200 Uiso 0.287(10) 1 calc R U P D -2
H69D H 0.934787 0.376281 0.423253 0.200 Uiso 0.287(10) 1 calc R U P D -2
C70 C 0.9014(10) 0.4702(5) 0.4044(7) 0.166(4) Uiso 0.713(10) 1 d D U P D 1
H70A H 0.906514 0.483862 0.363729 0.199 Uiso 0.713(10) 1 calc R U P D 1
H70B H 0.956808 0.481916 0.431957 0.199 Uiso 0.713(10) 1 calc R U P D 1
C70A C 0.849(3) 0.4432(14) 0.3966(12) 0.164(9) Uiso 0.287(10) 1 d D U P D -2
H70C H 0.783514 0.440333 0.378644 0.197 Uiso 0.287(10) 1 calc R U P D -2
H70D H 0.885613 0.446558 0.363841 0.197 Uiso 0.287(10) 1 calc R U P D -2
C71 C 0.8946(11) 0.4079(5) 0.4038(6) 0.155(4) Uiso 0.713(10) 1 d D U P D 1
H71A H 0.844139 0.396637 0.372004 0.187 Uiso 0.713(10) 1 calc R U P D 1
H71B H 0.951980 0.392321 0.393411 0.187 Uiso 0.713(10) 1 calc R U P D 1
C71A C 0.864(2) 0.4944(11) 0.4377(15) 0.166(9) Uiso 0.287(10) 1 d D U P D -2
H71C H 0.850387 0.528772 0.413926 0.199 Uiso 0.287(10) 1 calc R U P D -2
H71D H 0.822454 0.492876 0.468275 0.199 Uiso 0.287(10) 1 calc R U P D -2
C72 C 0.450(3) 0.992(2) 0.5548(17) 0.171(8) Uiso 0.25 1 d D U P E -1
H72A H 0.460209 1.019454 0.587341 0.205 Uiso 0.25 1 calc R U P E -1
H72B H 0.409267 0.962288 0.566680 0.205 Uiso 0.25 1 calc R U P E -1
C72A C 0.6715(19) 0.9469(9) 0.4740(14) 0.124(11) Uiso 0.25 1 d D . P F -2
H72C H 0.678257 0.912467 0.498300 0.149 Uiso 0.25 1 calc R U P F -2
H72D H 0.713557 0.944539 0.444075 0.149 Uiso 0.25 1 calc R U P F -2
C73 C 0.404(3) 1.019(2) 0.4969(18) 0.169(8) Uiso 0.25 1 d D U P E -1
H73A H 0.367137 0.991567 0.471195 0.203 Uiso 0.25 1 calc R U P E -1
H73B H 0.362365 1.049030 0.506476 0.203 Uiso 0.25 1 calc R U P E -1
C73A C 0.697(2) 0.9968(11) 0.5145(12) 0.19(2) Uiso 0.25 1 d D . P F -2
H73C H 0.761116 0.993759 0.533827 0.226 Uiso 0.25 1 calc R U P F -2
H73D H 0.657753 0.997425 0.546449 0.226 Uiso 0.25 1 calc R U P F -2
C74 C 0.476(3) 1.0440(15) 0.4633(19) 0.170(8) Uiso 0.25 1 d D U P E -1
H74A H 0.446680 1.067389 0.429820 0.204 Uiso 0.25 1 calc R U P E -1
H74B H 0.518634 1.067652 0.490780 0.204 Uiso 0.25 1 calc R U P E -1
C74A C 0.6832(16) 1.0505(9) 0.4786(13) 0.113(10) Uiso 0.25 1 d D . P F -2
H74C H 0.725239 1.051178 0.448544 0.135 Uiso 0.25 1 calc R U P F -2
H74D H 0.697989 1.082636 0.505788 0.135 Uiso 0.25 1 calc R U P F -2
C75 C 0.530(3) 0.997(2) 0.4389(18) 0.172(8) Uiso 0.25 1 d D U P E -1
H75A H 0.592510 1.010348 0.435819 0.206 Uiso 0.25 1 calc R U P E -1
H75B H 0.499583 0.986782 0.398230 0.206 Uiso 0.25 1 calc R U P E -1
C75A C 0.5846(16) 1.0552(8) 0.4470(12) 0.105(9) Uiso 0.25 1 d D . P F -2
H75C H 0.542801 1.056650 0.477112 0.126 Uiso 0.25 1 calc R U P F -2
H75D H 0.576943 1.089844 0.423156 0.126 Uiso 0.25 1 calc R U P F -2
C76 C 0.535(3) 0.9469(16) 0.4804(19) 0.174(8) Uiso 0.25 1 d D U P E -1
H76A H 0.480228 0.923412 0.469246 0.208 Uiso 0.25 1 calc R U P E -1
H76B H 0.589638 0.924368 0.476036 0.208 Uiso 0.25 1 calc R U P E -1
C76A C 0.5606(19) 1.0053(11) 0.4058(11) 0.143(14) Uiso 0.25 1 d D . P F -2
H76C H 0.496409 1.008352 0.385770 0.171 Uiso 0.25 1 calc R U P F -2
H76D H 0.600459 1.004911 0.374412 0.171 Uiso 0.25 1 calc R U P F -2
C77 C 0.541(3) 0.966(2) 0.5454(16) 0.171(8) Uiso 0.25 1 d D U P E -1
H77A H 0.555384 0.934034 0.572736 0.205 Uiso 0.25 1 calc R U P E -1
H77B H 0.590273 0.993867 0.554757 0.205 Uiso 0.25 1 calc R U P E -1
C77A C 0.5733(18) 0.9516(9) 0.4418(14) 0.133(13) Uiso 0.25 1 d D . P F -2
H77C H 0.558832 0.919499 0.414637 0.159 Uiso 0.25 1 calc R U P F -2
H77D H 0.530839 0.951083 0.471581 0.159 Uiso 0.25 1 calc R U P F -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.869(8) . ?
K1 O2A 2.726(10) . ?
K1 O3 2.713(7) . ?
K1 O3A 2.981(10) . ?
K1 O4 2.666(8) . ?
K1 O4A 2.942(9) . ?
K1 O5 2.673(7) . ?
K1 O5A 2.887(8) . ?
K1 O6 2.804(9) . ?
K1 O6A 2.644(9) . ?
K1 O7 2.912(9) . ?
K1 O7A 2.657(10) . ?
Si1 N1 1.727(4) . ?
Si1 C24 1.906(6) . ?
Si1 C27 2.023(13) . ?
Si1 C27A 1.71(2) . ?
Si1 C30 1.834(19) . ?
Si1 C30A 2.03(5) . ?
Si2 N2 1.737(4) . ?
Si2 C33 1.912(6) . ?
Si2 C36 1.923(6) . ?
Si2 C39 1.900(7) . ?
Al1 H 1.53(5) . ?
Al1 O1 2.197(3) . ?
Al1 N1 1.992(4) . ?
Al1 N2 1.977(5) . ?
Al1 C42 2.020(5) . ?
O1 C1 1.375(5) . ?
O1 C13 1.374(5) . ?
O2 C48 1.389(7) . ?
O2 C59 1.386(7) . ?
O2A C48A 1.401(8) . ?
O2A C59A 1.406(8) . ?
O3 C49 1.391(7) . ?
O3 C50 1.393(7) . ?
O3A C49A 1.398(8) . ?
O3A C50A 1.399(8) . ?
O4 C51 1.394(7) . ?
O4 C52 1.376(7) . ?
O4A C51A 1.394(8) . ?
O4A C52A 1.391(7) . ?
O5 C53 1.380(7) . ?
O5 C54 1.385(7) . ?
O5A C53A 1.396(7) . ?
O5A C54A 1.400(7) . ?
O6 C55 1.368(7) . ?
O6 C56 1.333(7) . ?
O6A C55A 1.370(16) . ?
O6A C56A 1.412(8) . ?
O7 C57 1.388(7) . ?
O7 C58 1.383(7) . ?
O7A C57A 1.396(8) . ?
O7A C58A 1.401(8) . ?
N1 C2 1.405(6) . ?
N2 C12 1.406(6) . ?
C1 C2 1.393(7) . ?
C1 C6 1.377(6) . ?
C2 C3 1.397(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.404(8) . ?
C4 C5 1.384(8) . ?
C4 C14 1.546(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.404(7) . ?
C6 C7 1.531(7) . ?
C7 C8 1.529(6) . ?
C7 C18 1.559(7) . ?
C7 C19 1.522(7) . ?
C8 C9 1.386(7) . ?
C8 C13 1.380(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.404(7) . ?
C10 C11 1.385(8) . ?
C10 C20 1.543(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(7) . ?
C12 C13 1.404(6) . ?
C14 C15 1.546(12) . ?
C14 C16 1.539(10) . ?
C14 C17 1.508(11) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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 1.514(10) . ?
C20 C22 1.544(10) . ?
C20 C23 1.549(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.532(9) . ?
C24 C26 1.540(10) . ?
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 1.533(7) . ?
C27 C29 1.532(7) . ?
C27A H27A 1.0000 . ?
C27A C28A 1.534(8) . ?
C27A C29A 1.531(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30 H30 1.0000 . ?
C30 C31 1.533(8) . ?
C30 C32 1.530(8) . ?
C30A H30A 1.0000 . ?
C30A C31A 1.528(8) . ?
C30A C32A 1.529(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.534(10) . ?
C33 C35 1.511(12) . ?
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 1.530(9) . ?
C36 C38 1.529(9) . ?
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 1.547(9) . ?
C39 C41 1.520(10) . ?
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 1.391(7) . ?
C42 C47 1.390(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.384(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.351(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.369(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.405(7) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.504(7) . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C48A C49A 1.531(8) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.489(7) . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
C50A C51A 1.527(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.483(7) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C52A C53A 1.524(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.484(7) . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C54A C55A 1.535(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.475(7) . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
C56A C57A 1.516(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.501(7) . ?
C58A H58C 0.9900 . ?
C58A H58D 0.9900 . ?
C58A C59A 1.525(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59A H59C 0.9900 . ?
C59A H59D 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.539(8) . ?
C60 C65 1.556(8) . ?
C60A H60C 0.9900 . ?
C60A H60D 0.9900 . ?
C60A C61A 1.547(8) . ?
C60A C65A 1.536(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.533(8) . ?
C61A H61C 0.9900 . ?
C61A H61D 0.9900 . ?
C61A C62A 1.544(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.541(8) . ?
C62A H62C 0.9900 . ?
C62A H62D 0.9900 . ?
C62A C63A 1.530(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.534(8) . ?
C63A H63C 0.9900 . ?
C63A H63D 0.9900 . ?
C63A C64A 1.534(8) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.540(8) . ?
C64A H64C 0.9900 . ?
C64A H64D 0.9900 . ?
C64A C65A 1.539(8) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65A H65C 0.9900 . ?
C65A H65D 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.498(7) . ?
C66 C71 1.502(7) . ?
C66A H66C 0.9900 . ?
C66A H66D 0.9900 . ?
C66A C67A 1.528(8) . ?
C66A C71A 1.531(8) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.481(7) . ?
C67A H67C 0.9900 . ?
C67A H67D 0.9900 . ?
C67A C68A 1.527(8) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.500(7) . ?
C68A H68C 0.9900 . ?
C68A H68D 0.9900 . ?
C68A C69A 1.524(8) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.534(8) . ?
C69A H69C 0.9900 . ?
C69A H69D 0.9900 . ?
C69A C70A 1.528(8) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C70 C71 1.504(7) . ?
C70A H70C 0.9900 . ?
C70A H70D 0.9900 . ?
C70A C71A 1.536(8) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71A H71C 0.9900 . ?
C71A H71D 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.529(8) . ?
C72 C77 1.527(8) . ?
C72A H72C 0.9900 . ?
C72A H72D 0.9900 . ?
C72A C73A 1.522(8) . ?
C72A C77A 1.524(8) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.528(8) . ?
C73A H73C 0.9900 . ?
C73A H73D 0.9900 . ?
C73A C74A 1.522(8) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.527(8) . ?
C74A H74C 0.9900 . ?
C74A H74D 0.9900 . ?
C74A C75A 1.526(8) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.529(8) . ?
C75A H75C 0.9900 . ?
C75A H75D 0.9900 . ?
C75A C76A 1.526(8) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.528(8) . ?
C76A H76C 0.9900 . ?
C76A H76D 0.9900 . ?
C76A C77A 1.524(8) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77A H77C 0.9900 . ?
C77A H77D 0.9900 . ?

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 O7 56.78(18) . . ?
O2A K1 O3A 60.3(3) . . ?
O2A K1 O4A 115.9(3) . . ?
O2A K1 O5A 167.4(3) . . ?
O3 K1 O2 58.76(18) . . ?
O3 K1 O6 169.6(3) . . ?
O3 K1 O7 115.51(18) . . ?
O4 K1 O2 120.43(18) . . ?
O4 K1 O3 62.34(17) . . ?
O4 K1 O5 62.12(18) . . ?
O4 K1 O6 120.65(19) . . ?
O4 K1 O7 172.7(3) . . ?
O4A K1 O3A 56.6(2) . . ?
O5 K1 O2 170.7(3) . . ?
O5 K1 O3 124.46(19) . . ?
O5 K1 O6 59.37(19) . . ?
O5 K1 O7 119.45(19) . . ?
O5A K1 O3A 109.8(2) . . ?
O5A K1 O4A 56.9(2) . . ?
O6 K1 O2 115.84(19) . . ?
O6 K1 O7 60.12(18) . . ?
O6A K1 O2A 126.9(3) . . ?
O6A K1 O3A 167.8(3) . . ?
O6A K1 O4A 117.3(3) . . ?
O6A K1 O5A 61.4(3) . . ?
O6A K1 O7A 63.6(3) . . ?
O7A K1 O2A 63.4(3) . . ?
O7A K1 O3A 121.5(3) . . ?
O7A K1 O4A 175.1(3) . . ?
O7A K1 O5A 122.9(3) . . ?
N1 Si1 C24 110.8(2) . . ?
N1 Si1 C27 105.1(4) . . ?
N1 Si1 C30 113.6(7) . . ?
N1 Si1 C30A 112.7(14) . . ?
C24 Si1 C27 110.6(4) . . ?
C24 Si1 C30A 99.4(11) . . ?
C27A Si1 N1 116.5(7) . . ?
C27A Si1 C24 110.8(7) . . ?
C27A Si1 C30A 105.3(15) . . ?
C30 Si1 C24 109.3(7) . . ?
C30 Si1 C27 107.2(8) . . ?
N2 Si2 C33 110.3(2) . . ?
N2 Si2 C36 114.0(2) . . ?
N2 Si2 C39 107.8(3) . . ?
C33 Si2 C36 105.4(3) . . ?
C39 Si2 C33 107.1(3) . . ?
C39 Si2 C36 111.9(3) . . ?
O1 Al1 H 153.1(19) . . ?
N1 Al1 H 92.7(19) . . ?
N1 Al1 O1 73.38(14) . . ?
N1 Al1 C42 103.62(19) . . ?
N2 Al1 H 107.6(19) . . ?
N2 Al1 O1 74.21(14) . . ?
N2 Al1 N1 141.59(17) . . ?
N2 Al1 C42 101.92(19) . . ?
C42 Al1 H 105.4(19) . . ?
C42 Al1 O1 100.27(15) . . ?
C1 O1 Al1 108.2(3) . . ?
C13 O1 Al1 107.0(2) . . ?
C13 O1 C1 116.1(3) . . ?
C48 O2 K1 114.7(5) . . ?
C59 O2 K1 115.9(6) . . ?
C59 O2 C48 110.6(7) . . ?
C48A O2A K1 116.8(9) . . ?
C48A O2A C59A 109.5(11) . . ?
C59A O2A K1 114.3(9) . . ?
C49 O3 K1 122.1(5) . . ?
C49 O3 C50 113.6(7) . . ?
C50 O3 K1 116.6(5) . . ?
C49A O3A K1 102.7(9) . . ?
C49A O3A C50A 109.0(9) . . ?
C50A O3A K1 113.3(8) . . ?
C51 O4 K1 116.2(5) . . ?
C52 O4 K1 116.0(6) . . ?
C52 O4 C51 117.9(7) . . ?
C51A O4A K1 118.3(7) . . ?
C52A O4A K1 120.6(8) . . ?
C52A O4A C51A 109.7(9) . . ?
C53 O5 K1 118.8(5) . . ?
C53 O5 C54 115.2(7) . . ?
C54 O5 K1 123.7(5) . . ?
C53A O5A K1 117.1(7) . . ?
C53A O5A C54A 112.8(9) . . ?
C54A O5A K1 111.6(8) . . ?
C55 O6 K1 115.1(6) . . ?
C56 O6 K1 112.4(6) . . ?
C56 O6 C55 115.0(8) . . ?
C55A O6A K1 122.7(8) . . ?
C55A O6A C56A 114.2(10) . . ?
C56A O6A K1 109.1(9) . . ?
C57 O7 K1 113.9(6) . . ?
C58 O7 K1 119.8(5) . . ?
C58 O7 C57 120.6(7) . . ?
C57A O7A K1 117.9(9) . . ?
C57A O7A C58A 114.5(12) . . ?
C58A O7A K1 105.2(10) . . ?
Si1 N1 Al1 126.1(2) . . ?
C2 N1 Si1 122.0(3) . . ?
C2 N1 Al1 111.7(3) . . ?
Si2 N2 Al1 130.7(2) . . ?
C12 N2 Si2 117.6(3) . . ?
C12 N2 Al1 110.7(3) . . ?
O1 C1 C2 111.7(4) . . ?
O1 C1 C6 121.7(4) . . ?
C6 C1 C2 126.6(4) . . ?
C1 C2 N1 115.6(4) . . ?
C1 C2 C3 114.8(4) . . ?
C3 C2 N1 129.6(5) . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.0(5) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C14 118.9(5) . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 C14 121.8(5) . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.6(4) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 115.7(4) . . ?
C1 C6 C7 118.2(4) . . ?
C5 C6 C7 126.0(4) . . ?
C6 C7 C18 106.6(4) . . ?
C8 C7 C6 108.7(4) . . ?
C8 C7 C18 108.2(4) . . ?
C19 C7 C6 111.9(4) . . ?
C19 C7 C8 111.9(4) . . ?
C19 C7 C18 109.3(5) . . ?
C9 C8 C7 125.6(4) . . ?
C13 C8 C7 117.8(4) . . ?
C13 C8 C9 116.5(4) . . ?
C8 C9 H9 119.6 . . ?
C8 C9 C10 120.8(4) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C20 121.9(5) . . ?
C11 C10 C9 119.4(5) . . ?
C11 C10 C20 118.8(5) . . ?
C10 C11 H11 118.6 . . ?
C10 C11 C12 122.8(5) . . ?
C12 C11 H11 118.6 . . ?
C11 C12 N2 130.0(4) . . ?
C11 C12 C13 114.5(4) . . ?
C13 C12 N2 115.4(4) . . ?
O1 C13 C8 122.0(4) . . ?
O1 C13 C12 112.1(4) . . ?
C8 C13 C12 125.9(4) . . ?
C4 C14 C15 110.1(6) . . ?
C16 C14 C4 108.0(6) . . ?
C16 C14 C15 109.1(8) . . ?
C17 C14 C4 112.3(6) . . ?
C17 C14 C15 107.0(6) . . ?
C17 C14 C16 110.3(7) . . ?
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 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 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 . . ?
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 C22 109.3(5) . . ?
C10 C20 C23 108.8(5) . . ?
C21 C20 C10 112.7(5) . . ?
C21 C20 C22 109.2(6) . . ?
C21 C20 C23 108.4(5) . . ?
C22 C20 C23 108.2(5) . . ?
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 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 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 . . ?
Si1 C24 H24 106.8 . . ?
C25 C24 Si1 114.5(5) . . ?
C25 C24 H24 106.8 . . ?
C25 C24 C26 108.6(6) . . ?
C26 C24 Si1 112.9(5) . . ?
C26 C24 H24 106.8 . . ?
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 . . ?
K1 C26 H26A 52.6 4_575 . ?
K1 C26 H26B 117.7 4_575 . ?
K1 C26 H26C 57.6 4_575 . ?
C24 C26 K1 132.7(5) . 4_575 ?
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 106.1 . . ?
C28 C27 Si1 114.6(7) . . ?
C28 C27 H27 106.1 . . ?
C29 C27 Si1 113.0(7) . . ?
C29 C27 H27 106.1 . . ?
C29 C27 C28 110.3(9) . . ?
Si1 C27A H27A 104.3 . . ?
C28A C27A Si1 118.8(13) . . ?
C28A C27A H27A 104.3 . . ?
C29A C27A Si1 113.0(13) . . ?
C29A C27A H27A 104.3 . . ?
C29A C27A C28A 110.5(15) . . ?
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 . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 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 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
Si1 C30 H30 105.3 . . ?
C31 C30 Si1 114.2(13) . . ?
C31 C30 H30 105.3 . . ?
C32 C30 Si1 113.5(11) . . ?
C32 C30 H30 105.3 . . ?
C32 C30 C31 112.2(12) . . ?
Si1 C30A H30A 109.1 . . ?
C31A C30A Si1 112(3) . . ?
C31A C30A H30A 109.1 . . ?
C31A C30A C32A 109(3) . . ?
C32A C30A Si1 109(2) . . ?
C32A C30A H30A 109.1 . . ?
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 . . ?
C30A C31A H31D 109.5 . . ?
C30A C31A H31E 109.5 . . ?
C30A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 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 . . ?
C30A C32A H32D 109.5 . . ?
C30A C32A H32E 109.5 . . ?
C30A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
Si2 C33 H33 106.1 . . ?
C34 C33 Si2 111.3(5) . . ?
C34 C33 H33 106.1 . . ?
C35 C33 Si2 116.8(5) . . ?
C35 C33 H33 106.1 . . ?
C35 C33 C34 109.9(6) . . ?
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 106.5 . . ?
C37 C36 Si2 114.0(5) . . ?
C37 C36 H36 106.5 . . ?
C38 C36 Si2 111.9(5) . . ?
C38 C36 H36 106.5 . . ?
C38 C36 C37 111.0(5) . . ?
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 105.6 . . ?
C40 C39 Si2 115.5(6) . . ?
C40 C39 H39 105.6 . . ?
C41 C39 Si2 114.2(5) . . ?
C41 C39 H39 105.6 . . ?
C41 C39 C40 109.5(6) . . ?
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 . . ?
C43 C42 Al1 122.3(4) . . ?
C47 C42 Al1 121.9(4) . . ?
C47 C42 C43 114.5(4) . . ?
C42 C43 H43 118.2 . . ?
C44 C43 C42 123.6(6) . . ?
C44 C43 H43 118.2 . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.9(6) . . ?
C45 C44 H44 120.1 . . ?
K1 C45 H45 75.3 . . ?
C44 C45 K1 99.6(4) . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0(5) . . ?
C46 C45 K1 95.0(4) . . ?
C46 C45 H45 120.0 . . ?
K1 C46 H46 93.1 . . ?
C45 C46 K1 62.0(3) . . ?
C45 C46 H46 120.3 . . ?
C45 C46 C47 119.4(6) . . ?
C47 C46 K1 114.5(3) . . ?
C47 C46 H46 120.3 . . ?
C42 C47 C46 122.6(5) . . ?
C42 C47 H47 118.7 . . ?
C46 C47 H47 118.7 . . ?
O2 C48 H48A 109.7 . . ?
O2 C48 H48B 109.7 . . ?
O2 C48 C49 109.8(6) . . ?
H48A C48 H48B 108.2 . . ?
C49 C48 H48A 109.7 . . ?
C49 C48 H48B 109.7 . . ?
O2A C48A H48C 111.0 . . ?
O2A C48A H48D 111.0 . . ?
O2A C48A C49A 104.0(12) . . ?
H48C C48A H48D 109.0 . . ?
C49A C48A H48C 111.0 . . ?
C49A C48A H48D 111.0 . . ?
O3 C49 C48 110.1(6) . . ?
O3 C49 H49A 109.6 . . ?
O3 C49 H49B 109.6 . . ?
C48 C49 H49A 109.6 . . ?
C48 C49 H49B 109.6 . . ?
H49A C49 H49B 108.2 . . ?
O3A C49A C48A 107.7(11) . . ?
O3A C49A H49C 110.2 . . ?
O3A C49A H49D 110.2 . . ?
C48A C49A H49C 110.2 . . ?
C48A C49A H49D 110.2 . . ?
H49C C49A H49D 108.5 . . ?
O3 C50 H50A 109.3 . . ?
O3 C50 H50B 109.3 . . ?
O3 C50 C51 111.4(6) . . ?
H50A C50 H50B 108.0 . . ?
C51 C50 H50A 109.3 . . ?
C51 C50 H50B 109.3 . . ?
O3A C50A H50C 110.3 . . ?
O3A C50A H50D 110.3 . . ?
O3A C50A C51A 107.0(10) . . ?
H50C C50A H50D 108.6 . . ?
C51A C50A H50C 110.3 . . ?
C51A C50A H50D 110.3 . . ?
K1 C51 H51A 149.0 . . ?
K1 C51 H51B 96.4 . . ?
O4 C51 K1 42.9(4) . . ?
O4 C51 C50 112.8(7) . . ?
O4 C51 H51A 109.0 . . ?
O4 C51 H51B 109.0 . . ?
C50 C51 K1 79.8(4) . . ?
C50 C51 H51A 109.0 . . ?
C50 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
O4A C51A C50A 109.2(10) . . ?
O4A C51A H51C 109.8 . . ?
O4A C51A H51D 109.8 . . ?
C50A C51A H51C 109.8 . . ?
C50A C51A H51D 109.8 . . ?
H51C C51A H51D 108.3 . . ?
K1 C52 H52A 96.6 . . ?
K1 C52 H52B 149.0 . . ?
O4 C52 K1 43.3(5) . . ?
O4 C52 H52A 108.8 . . ?
O4 C52 H52B 108.8 . . ?
O4 C52 C53 113.6(7) . . ?
H52A C52 H52B 107.7 . . ?
C53 C52 K1 80.0(4) . . ?
C53 C52 H52A 108.8 . . ?
C53 C52 H52B 108.8 . . ?
O4A C52A H52C 109.6 . . ?
O4A C52A H52D 109.6 . . ?
O4A C52A C53A 110.1(10) . . ?
H52C C52A H52D 108.2 . . ?
C53A C52A H52C 109.6 . . ?
C53A C52A H52D 109.6 . . ?
O5 C53 C52 112.3(7) . . ?
O5 C53 H53A 109.1 . . ?
O5 C53 H53B 109.1 . . ?
C52 C53 H53A 109.1 . . ?
C52 C53 H53B 109.1 . . ?
H53A C53 H53B 107.9 . . ?
O5A C53A C52A 111.3(10) . . ?
O5A C53A H53C 109.4 . . ?
O5A C53A H53D 109.4 . . ?
C52A C53A H53C 109.4 . . ?
C52A C53A H53D 109.4 . . ?
H53C C53A H53D 108.0 . . ?
O5 C54 H54A 109.1 . . ?
O5 C54 H54B 109.1 . . ?
O5 C54 C55 112.4(7) . . ?
H54A C54 H54B 107.9 . . ?
C55 C54 H54A 109.1 . . ?
C55 C54 H54B 109.1 . . ?
O5A C54A H54C 108.5 . . ?
O5A C54A H54D 108.5 . . ?
O5A C54A C55A 115.1(11) . . ?
H54C C54A H54D 107.5 . . ?
C55A C54A H54C 108.5 . . ?
C55A C54A H54D 108.5 . . ?
O6 C55 C54 112.7(7) . . ?
O6 C55 H55A 109.0 . . ?
O6 C55 H55B 109.0 . . ?
C54 C55 H55A 109.0 . . ?
C54 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
O6A C55A C54A 110.8(12) . . ?
O6A C55A H55C 109.5 . . ?
O6A C55A H55D 109.5 . . ?
C54A C55A H55C 109.5 . . ?
C54A C55A H55D 109.5 . . ?
H55C C55A H55D 108.1 . . ?
K1 C56 H56A 89.0 . . ?
K1 C56 H56B 154.5 . . ?
O6 C56 K1 47.2(5) . . ?
O6 C56 H56A 107.9 . . ?
O6 C56 H56B 107.9 . . ?
O6 C56 C57 117.4(8) . . ?
H56A C56 H56B 107.2 . . ?
C57 C56 K1 84.6(4) . . ?
C57 C56 H56A 107.9 . . ?
C57 C56 H56B 107.9 . . ?
K1 C56A H56C 153.3 . . ?
K1 C56A H56D 92.3 . . ?
O6A C56A K1 47.7(7) . . ?
O6A C56A H56C 107.5 . . ?
O6A C56A H56D 107.5 . . ?
O6A C56A C57A 119.2(13) . . ?
H56C C56A H56D 107.0 . . ?
C57A C56A K1 83.0(9) . . ?
C57A C56A H56C 107.5 . . ?
C57A C56A H56D 107.5 . . ?
O7 C57 C56 110.1(7) . . ?
O7 C57 H57A 109.6 . . ?
O7 C57 H57B 109.6 . . ?
C56 C57 H57A 109.6 . . ?
C56 C57 H57B 109.6 . . ?
H57A C57 H57B 108.1 . . ?
K1 C57A H57C 151.8 . . ?
K1 C57A H57D 93.3 . . ?
O7A C57A K1 41.7(7) . . ?
O7A C57A C56A 98.9(13) . . ?
O7A C57A H57C 112.0 . . ?
O7A C57A H57D 112.0 . . ?
C56A C57A K1 71.7(9) . . ?
C56A C57A H57C 112.0 . . ?
C56A C57A H57D 112.0 . . ?
H57C C57A H57D 109.7 . . ?
O7 C58 H58A 109.5 . . ?
O7 C58 H58B 109.5 . . ?
O7 C58 C59 110.7(7) . . ?
H58A C58 H58B 108.1 . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
K1 C58A H58C 79.4 . . ?
K1 C58A H58D 159.3 . . ?
O7A C58A K1 50.7(7) . . ?
O7A C58A H58C 109.0 . . ?
O7A C58A H58D 109.0 . . ?
O7A C58A C59A 112.7(14) . . ?
H58C C58A H58D 107.8 . . ?
C59A C58A K1 85.8(9) . . ?
C59A C58A H58C 109.0 . . ?
C59A C58A H58D 109.0 . . ?
O2 C59 C58 109.5(7) . . ?
O2 C59 H59A 109.8 . . ?
O2 C59 H59B 109.8 . . ?
C58 C59 H59A 109.8 . . ?
C58 C59 H59B 109.8 . . ?
H59A C59 H59B 108.2 . . ?
O2A C59A C58A 98.1(12) . . ?
O2A C59A H59C 112.1 . . ?
O2A C59A H59D 112.1 . . ?
C58A C59A H59C 112.1 . . ?
C58A C59A H59D 112.1 . . ?
H59C C59A H59D 109.8 . . ?
H60A C60 H60B 109.9 . . ?
C61 C60 H60A 112.3 . . ?
C61 C60 H60B 112.3 . . ?
C61 C60 C65 97.2(11) . . ?
C65 C60 H60A 112.3 . . ?
C65 C60 H60B 112.3 . . ?
H60C C60A H60D 109.0 . . ?
C61A C60A H60C 111.1 . . ?
C61A C60A H60D 111.1 . . ?
C65A C60A H60C 111.1 . . ?
C65A C60A H60D 111.1 . . ?
C65A C60A C61A 103.4(16) . . ?
C60 C61 H61A 111.0 . . ?
C60 C61 H61B 111.0 . . ?
H61A C61 H61B 109.0 . . ?
C62 C61 C60 103.7(13) . . ?
C62 C61 H61A 111.0 . . ?
C62 C61 H61B 111.0 . . ?
C60A C61A H61C 111.9 . . ?
C60A C61A H61D 111.9 . . ?
H61C C61A H61D 109.6 . . ?
C62A C61A C60A 99.4(17) . . ?
C62A C61A H61C 111.9 . . ?
C62A C61A H61D 111.9 . . ?
C61 C62 H62A 111.2 . . ?
C61 C62 H62B 111.2 . . ?
C61 C62 C63 103.0(12) . . ?
H62A C62 H62B 109.1 . . ?
C63 C62 H62A 111.2 . . ?
C63 C62 H62B 111.2 . . ?
C61A C62A H62C 111.3 . . ?
C61A C62A H62D 111.3 . . ?
H62C C62A H62D 109.2 . . ?
C63A C62A C61A 102.4(17) . . ?
C63A C62A H62C 111.3 . . ?
C63A C62A H62D 111.3 . . ?
C62 C63 H63A 111.2 . . ?
C62 C63 H63B 111.2 . . ?
H63A C63 H63B 109.1 . . ?
C64 C63 C62 103.0(12) . . ?
C64 C63 H63A 111.2 . . ?
C64 C63 H63B 111.2 . . ?
C62A C63A H63C 111.9 . . ?
C62A C63A H63D 111.9 . . ?
C62A C63A C64A 99.2(16) . . ?
H63C C63A H63D 109.6 . . ?
C64A C63A H63C 111.9 . . ?
C64A C63A H63D 111.9 . . ?
C63 C64 H64A 111.8 . . ?
C63 C64 H64B 111.8 . . ?
C63 C64 C65 99.6(12) . . ?
H64A C64 H64B 109.6 . . ?
C65 C64 H64A 111.8 . . ?
C65 C64 H64B 111.8 . . ?
C63A C64A H64C 110.7 . . ?
C63A C64A H64D 110.7 . . ?
C63A C64A C65A 105.4(17) . . ?
H64C C64A H64D 108.8 . . ?
C65A C64A H64C 110.7 . . ?
C65A C64A H64D 110.7 . . ?
C60 C65 H65A 110.6 . . ?
C60 C65 H65B 110.6 . . ?
C64 C65 C60 105.5(12) . . ?
C64 C65 H65A 110.6 . . ?
C64 C65 H65B 110.6 . . ?
H65A C65 H65B 108.8 . . ?
C60A C65A C64A 101.1(18) . . ?
C60A C65A H65C 111.6 . . ?
C60A C65A H65D 111.6 . . ?
C64A C65A H65C 111.6 . . ?
C64A C65A H65D 111.6 . . ?
H65C C65A H65D 109.4 . . ?
H66A C66 H66B 107.6 . . ?
C67 C66 H66A 108.7 . . ?
C67 C66 H66B 108.7 . . ?
C67 C66 C71 114.1(7) . . ?
C71 C66 H66A 108.7 . . ?
C71 C66 H66B 108.7 . . ?
H66C C66A H66D 108.4 . . ?
C67A C66A H66C 110.0 . . ?
C67A C66A H66D 110.0 . . ?
C67A C66A C71A 108.3(7) . . ?
C71A C66A H66C 110.0 . . ?
C71A C66A H66D 110.0 . . ?
C66 C67 H67A 108.4 . . ?
C66 C67 H67B 108.4 . . ?
H67A C67 H67B 107.5 . . ?
C68 C67 C66 115.3(7) . . ?
C68 C67 H67A 108.4 . . ?
C68 C67 H67B 108.4 . . ?
C66A C67A H67C 110.0 . . ?
C66A C67A H67D 110.0 . . ?
H67C C67A H67D 108.3 . . ?
C68A C67A C66A 108.7(6) . . ?
C68A C67A H67C 110.0 . . ?
C68A C67A H67D 110.0 . . ?
C67 C68 H68A 108.5 . . ?
C67 C68 H68B 108.5 . . ?
C67 C68 C69 114.9(7) . . ?
H68A C68 H68B 107.5 . . ?
C69 C68 H68A 108.5 . . ?
C69 C68 H68B 108.5 . . ?
C67A C68A H68C 110.0 . . ?
C67A C68A H68D 110.0 . . ?
H68C C68A H68D 108.4 . . ?
C69A C68A C67A 108.6(8) . . ?
C69A C68A H68C 110.0 . . ?
C69A C68A H68D 110.0 . . ?
C68 C69 H69A 109.4 . . ?
C68 C69 H69B 109.4 . . ?
C68 C69 C70 111.1(7) . . ?
H69A C69 H69B 108.0 . . ?
C70 C69 H69A 109.4 . . ?
C70 C69 H69B 109.4 . . ?
C68A C69A H69C 109.9 . . ?
C68A C69A H69D 109.9 . . ?
C68A C69A C70A 108.9(7) . . ?
H69C C69A H69D 108.3 . . ?
C70A C69A H69C 109.9 . . ?
C70A C69A H69D 109.9 . . ?
C69 C70 H70A 109.7 . . ?
C69 C70 H70B 109.7 . . ?
H70A C70 H70B 108.2 . . ?
C71 C70 C69 109.8(7) . . ?
C71 C70 H70A 109.7 . . ?
C71 C70 H70B 109.7 . . ?
C69A C70A H70C 110.0 . . ?
C69A C70A H70D 110.0 . . ?
C69A C70A C71A 108.3(6) . . ?
H70C C70A H70D 108.4 . . ?
C71A C70A H70C 110.0 . . ?
C71A C70A H70D 110.0 . . ?
C66 C71 C70 114.1(7) . . ?
C66 C71 H71A 108.7 . . ?
C66 C71 H71B 108.7 . . ?
C70 C71 H71A 108.7 . . ?
C70 C71 H71B 108.7 . . ?
H71A C71 H71B 107.6 . . ?
C66A C71A C70A 107.3(8) . . ?
C66A C71A H71C 110.2 . . ?
C66A C71A H71D 110.2 . . ?
C70A C71A H71C 110.2 . . ?
C70A C71A H71D 110.2 . . ?
H71C C71A H71D 108.5 . . ?
H72A C72 H72B 108.2 . . ?
C73 C72 H72A 109.7 . . ?
C73 C72 H72B 109.7 . . ?
C77 C72 H72A 109.7 . . ?
C77 C72 H72B 109.7 . . ?
C77 C72 C73 110.0(6) . . ?
H72C C72A H72D 108.1 . . ?
C73A C72A H72C 109.5 . . ?
C73A C72A H72D 109.5 . . ?
C73A C72A C77A 110.6(8) . . ?
C77A C72A H72C 109.5 . . ?
C77A C72A H72D 109.5 . . ?
C72 C73 H73A 109.7 . . ?
C72 C73 H73B 109.7 . . ?
H73A C73 H73B 108.2 . . ?
C74 C73 C72 109.9(8) . . ?
C74 C73 H73A 109.7 . . ?
C74 C73 H73B 109.7 . . ?
C72A C73A H73C 109.5 . . ?
C72A C73A H73D 109.5 . . ?
C72A C73A C74A 110.6(8) . . ?
H73C C73A H73D 108.1 . . ?
C74A C73A H73C 109.5 . . ?
C74A C73A H73D 109.5 . . ?
C73 C74 H74A 109.7 . . ?
C73 C74 H74B 109.7 . . ?
H74A C74 H74B 108.2 . . ?
C75 C74 C73 109.8(8) . . ?
C75 C74 H74A 109.7 . . ?
C75 C74 H74B 109.7 . . ?
C73A C74A H74C 109.6 . . ?
C73A C74A H74D 109.6 . . ?
C73A C74A C75A 110.3(8) . . ?
H74C C74A H74D 108.1 . . ?
C75A C74A H74C 109.6 . . ?
C75A C74A H74D 109.6 . . ?
C74 C75 H75A 109.7 . . ?
C74 C75 H75B 109.7 . . ?
C74 C75 C76 109.9(6) . . ?
H75A C75 H75B 108.2 . . ?
C76 C75 H75A 109.7 . . ?
C76 C75 H75B 109.7 . . ?
C74A C75A H75C 109.7 . . ?
C74A C75A H75D 109.7 . . ?
H75C C75A H75D 108.2 . . ?
C76A C75A C74A 110.0(8) . . ?
C76A C75A H75C 109.7 . . ?
C76A C75A H75D 109.7 . . ?
C75 C76 H76A 109.7 . . ?
C75 C76 H76B 109.7 . . ?
H76A C76 H76B 108.2 . . ?
C77 C76 C75 109.8(8) . . ?
C77 C76 H76A 109.7 . . ?
C77 C76 H76B 109.7 . . ?
C75A C76A H76C 109.6 . . ?
C75A C76A H76D 109.6 . . ?
H76C C76A H76D 108.1 . . ?
C77A C76A C75A 110.1(8) . . ?
C77A C76A H76C 109.6 . . ?
C77A C76A H76D 109.6 . . ?
C72 C77 C76 109.7(8) . . ?
C72 C77 H77A 109.7 . . ?
C72 C77 H77B 109.7 . . ?
C76 C77 H77A 109.7 . . ?
C76 C77 H77B 109.7 . . ?
H77A C77 H77B 108.2 . . ?
C72A C77A H77C 109.6 . . ?
C72A C77A H77D 109.6 . . ?
C76A C77A C72A 110.3(8) . . ?
C76A C77A H77C 109.6 . . ?
C76A C77A H77D 109.6 . . ?
H77C C77A H77D 108.1 . . ?

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 C48 C49 46.5(12) . . . . ?
K1 O2 C59 C58 -55.5(12) . . . . ?
K1 O2A C48A C49A -52.0(12) . . . . ?
K1 O2A C59A C58A 48.2(12) . . . . ?
K1 O3 C49 C48 39.4(12) . . . . ?
K1 O3 C50 C51 -36.4(12) . . . . ?
K1 O3A C49A C48A -61.1(12) . . . . ?
K1 O3A C50A C51A 57.6(12) . . . . ?
K1 O4 C51 C50 -42.7(13) . . . . ?
K1 O4 C52 C53 42.1(14) . . . . ?
K1 O4A C51A C50A 42.9(12) . . . . ?
K1 O4A C52A C53A -31.9(15) . . . . ?
K1 O5 C53 C52 29.4(16) . . . . ?
K1 O5 C54 C55 -22.7(15) . . . . ?
K1 O5A C53A C52A -51.6(12) . . . . ?
K1 O5A C54A C55A 35.9(13) . . . . ?
K1 O6 C55 C54 -44.7(14) . . . . ?
K1 O6 C56 C57 51.2(13) . . . . ?
K1 O6A C55A C54A 39.6(12) . . . . ?
K1 O6A C56A C57A -45.8(18) . . . . ?
K1 O7 C57 C56 35.8(15) . . . . ?
K1 O7 C58 C59 -31.8(14) . . . . ?
K1 O7A C57A C56A -49.3(13) . . . . ?
K1 O7A C58A C59A 63.6(13) . . . . ?
K1 C45 C46 C47 103.8(5) . . . . ?
K1 C46 C47 C42 70.3(5) . . . . ?
K1 C52 C53 O5 -19.5(11) . . . . ?
K1 C56 C57 O7 -26.3(12) . . . . ?
K1 C56A C57A O7A 32.0(10) . . . . ?
K1 C58A C59A O2A -34.1(10) . . . . ?
Si1 N1 C2 C1 142.0(4) . . . . ?
Si1 N1 C2 C3 -39.2(7) . . . . ?
Si1 C24 C26 K1 -123.6(4) . . . 4_575 ?
Si2 N2 C12 C11 46.6(6) . . . . ?
Si2 N2 C12 C13 -135.2(4) . . . . ?
Al1 O1 C1 C2 30.8(4) . . . . ?
Al1 O1 C1 C6 -150.0(3) . . . . ?
Al1 O1 C13 C8 149.4(4) . . . . ?
Al1 O1 C13 C12 -30.0(4) . . . . ?
Al1 N1 C2 C1 -32.2(5) . . . . ?
Al1 N1 C2 C3 146.6(4) . . . . ?
Al1 N2 C12 C11 -143.8(5) . . . . ?
Al1 N2 C12 C13 34.4(5) . . . . ?
Al1 C42 C43 C44 167.2(5) . . . . ?
Al1 C42 C47 C46 -166.9(4) . . . . ?
O1 C1 C2 N1 -1.8(5) . . . . ?
O1 C1 C2 C3 179.2(4) . . . . ?
O1 C1 C6 C5 -177.8(4) . . . . ?
O1 C1 C6 C7 -1.9(6) . . . . ?
O2 C48 C49 O3 -55.9(13) . . . . ?
O2A C48A C49A O3A 80.2(15) . . . . ?
O3 C50 C51 K1 24.6(9) . . . . ?
O3 C50 C51 O4 52.6(15) . . . . ?
O3A C50A C51A O4A -67.1(14) . . . . ?
O4 C52 C53 O5 -47.4(18) . . . . ?
O4A C52A C53A O5A 54.2(16) . . . . ?
O5 C54 C55 O6 44.3(17) . . . . ?
O5A C54A C55A O6A -50.3(15) . . . . ?
O6 C56 C57 O7 -61.3(17) . . . . ?
O6A C56A C57A K1 32.3(13) . . . . ?
O6A C56A C57A O7A 64.3(19) . . . . ?
O7 C58 C59 O2 56.9(15) . . . . ?
O7A C58A C59A O2A -78.1(16) . . . . ?
N1 Si1 C27A C28A -164.1(12) . . . . ?
N1 Si1 C27A C29A 64.0(15) . . . . ?
N1 Si1 C30 C31 -58.2(13) . . . . ?
N1 Si1 C30 C32 72.1(13) . . . . ?
N1 C2 C3 C4 179.1(5) . . . . ?
N2 C12 C13 O1 0.1(6) . . . . ?
N2 C12 C13 C8 -179.2(4) . . . . ?
C1 O1 C13 C8 28.5(6) . . . . ?
C1 O1 C13 C12 -150.9(4) . . . . ?
C1 C2 C3 C4 -2.1(7) . . . . ?
C1 C6 C7 C8 31.4(5) . . . . ?
C1 C6 C7 C18 -85.0(5) . . . . ?
C1 C6 C7 C19 155.5(4) . . . . ?
C2 C1 C6 C5 1.3(7) . . . . ?
C2 C1 C6 C7 177.2(4) . . . . ?
C2 C3 C4 C5 2.7(8) . . . . ?
C2 C3 C4 C14 -173.5(5) . . . . ?
C3 C4 C5 C6 -1.2(7) . . . . ?
C3 C4 C14 C15 -47.7(8) . . . . ?
C3 C4 C14 C16 71.3(9) . . . . ?
C3 C4 C14 C17 -166.8(6) . . . . ?
C4 C5 C6 C1 -0.7(7) . . . . ?
C4 C5 C6 C7 -176.2(4) . . . . ?
C5 C4 C14 C15 136.2(6) . . . . ?
C5 C4 C14 C16 -104.8(8) . . . . ?
C5 C4 C14 C17 17.1(9) . . . . ?
C5 C6 C7 C8 -153.1(4) . . . . ?
C5 C6 C7 C18 90.4(5) . . . . ?
C5 C6 C7 C19 -29.1(6) . . . . ?
C6 C1 C2 N1 179.0(4) . . . . ?
C6 C1 C2 C3 0.0(7) . . . . ?
C6 C7 C8 C9 151.3(4) . . . . ?
C6 C7 C8 C13 -32.5(5) . . . . ?
C7 C8 C9 C10 176.2(5) . . . . ?
C7 C8 C13 O1 4.2(6) . . . . ?
C7 C8 C13 C12 -176.5(4) . . . . ?
C8 C9 C10 C11 0.9(7) . . . . ?
C8 C9 C10 C20 -179.1(5) . . . . ?
C9 C8 C13 O1 -179.2(4) . . . . ?
C9 C8 C13 C12 0.1(7) . . . . ?
C9 C10 C11 C12 -1.6(8) . . . . ?
C9 C10 C20 C21 -1.6(8) . . . . ?
C9 C10 C20 C22 120.1(6) . . . . ?
C9 C10 C20 C23 -121.9(6) . . . . ?
C10 C11 C12 N2 179.7(5) . . . . ?
C10 C11 C12 C13 1.5(7) . . . . ?
C11 C10 C20 C21 178.5(6) . . . . ?
C11 C10 C20 C22 -59.8(7) . . . . ?
C11 C10 C20 C23 58.2(7) . . . . ?
C11 C12 C13 O1 178.6(4) . . . . ?
C11 C12 C13 C8 -0.8(7) . . . . ?
C13 O1 C1 C2 151.1(4) . . . . ?
C13 O1 C1 C6 -29.7(6) . . . . ?
C13 C8 C9 C10 -0.1(7) . . . . ?
C14 C4 C5 C6 174.9(5) . . . . ?
C18 C7 C8 C9 -93.4(6) . . . . ?
C18 C7 C8 C13 82.9(5) . . . . ?
C19 C7 C8 C9 27.2(7) . . . . ?
C19 C7 C8 C13 -156.5(5) . . . . ?
C20 C10 C11 C12 178.3(5) . . . . ?
C24 Si1 N1 Al1 153.3(3) . . . . ?
C24 Si1 N1 C2 -20.0(5) . . . . ?
C24 Si1 C27A C28A 68.0(15) . . . . ?
C24 Si1 C27A C29A -63.9(14) . . . . ?
C24 Si1 C30 C31 66.1(13) . . . . ?
C24 Si1 C30 C32 -163.6(11) . . . . ?
C25 C24 C26 K1 4.5(9) . . . 4_575 ?
C27 Si1 N1 Al1 33.8(4) . . . . ?
C27 Si1 N1 C2 -139.6(5) . . . . ?
C27 Si1 C30 C31 -173.9(10) . . . . ?
C27 Si1 C30 C32 -43.6(15) . . . . ?
C27A Si1 N1 Al1 25.4(8) . . . . ?
C27A Si1 N1 C2 -147.9(8) . . . . ?
C30 Si1 N1 Al1 -83.1(8) . . . . ?
C30 Si1 N1 C2 103.5(9) . . . . ?
C30A Si1 N1 Al1 -96.3(12) . . . . ?
C30A Si1 N1 C2 90.3(13) . . . . ?
C30A Si1 C27A C28A -38.5(19) . . . . ?
C30A Si1 C27A C29A -170.4(17) . . . . ?
C33 Si2 N2 Al1 -116.1(4) . . . . ?
C33 Si2 N2 C12 51.0(4) . . . . ?
C36 Si2 N2 Al1 125.5(3) . . . . ?
C36 Si2 N2 C12 -67.4(4) . . . . ?
C39 Si2 N2 Al1 0.5(4) . . . . ?
C39 Si2 N2 C12 167.6(3) . . . . ?
C42 C43 C44 C45 -0.4(9) . . . . ?
C43 C42 C47 C46 0.3(7) . . . . ?
C43 C44 C45 K1 -100.9(6) . . . . ?
C43 C44 C45 C46 0.6(9) . . . . ?
C44 C45 C46 K1 -104.1(5) . . . . ?
C44 C45 C46 C47 -0.3(8) . . . . ?
C45 C46 C47 C42 -0.1(8) . . . . ?
C47 C42 C43 C44 -0.1(8) . . . . ?
C48 O2 C59 C58 171.7(10) . . . . ?
C48A O2A C59A C58A -178.6(12) . . . . ?
C49 O3 C50 C51 173.4(10) . . . . ?
C49A O3A C50A C51A 171.3(12) . . . . ?
C50 O3 C49 C48 -172.3(10) . . . . ?
C50A O3A C49A C48A 178.5(12) . . . . ?
C51 O4 C52 K1 144.4(13) . . . . ?
C51 O4 C52 C53 -173.4(12) . . . . ?
C51A O4A C52A C53A -174.9(11) . . . . ?
C52 O4 C51 K1 -144.3(13) . . . . ?
C52 O4 C51 C50 173.0(11) . . . . ?
C52A O4A C51A C50A -173.2(11) . . . . ?
C53 O5 C54 C55 174.8(12) . . . . ?
C53A O5A C54A C55A 170.2(11) . . . . ?
C54 O5 C53 C52 -167.1(12) . . . . ?
C54A O5A C53A C52A 176.8(11) . . . . ?
C55 O6 C56 K1 134.3(13) . . . . ?
C55 O6 C56 C57 -174.5(12) . . . . ?
C55A O6A C56A K1 -141.5(12) . . . . ?
C55A O6A C56A C57A 172.7(14) . . . . ?
C56 O6 C55 C54 -177.7(12) . . . . ?
C56A O6A C55A C54A 175.2(12) . . . . ?
C57 O7 C58 C59 176.2(13) . . . . ?
C57A O7A C58A K1 131.0(13) . . . . ?
C57A O7A C58A C59A -165.4(13) . . . . ?
C58 O7 C57 C56 -170.7(13) . . . . ?
C58A O7A C57A K1 -124.5(14) . . . . ?
C58A O7A C57A C56A -173.8(12) . . . . ?
C59 O2 C48 C49 179.9(10) . . . . ?
C59A O2A C48A C49A 176.1(12) . . . . ?
C60 C61 C62 C63 -75.6(15) . . . . ?
C60A C61A C62A C63A -78(2) . . . . ?
C61 C60 C65 C64 -76.9(15) . . . . ?
C61 C62 C63 C64 73.4(16) . . . . ?
C61A C60A C65A C64A -72(2) . . . . ?
C61A C62A C63A C64A 77(2) . . . . ?
C62 C63 C64 C65 -72.0(15) . . . . ?
C62A C63A C64A C65A -74(2) . . . . ?
C63 C64 C65 C60 77.1(15) . . . . ?
C63A C64A C65A C60A 73(2) . . . . ?
C65 C60 C61 C62 74.0(14) . . . . ?
C65A C60A C61A C62A 76(2) . . . . ?
C66 C67 C68 C69 43.9(19) . . . . ?
C66A C67A C68A C69A 53(3) . . . . ?
C67 C66 C71 C70 46.8(17) . . . . ?
C67 C68 C69 C70 -51.5(17) . . . . ?
C67A C66A C71A C70A -70(2) . . . . ?
C67A C68A C69A C70A -68(2) . . . . ?
C68 C69 C70 C71 55.7(15) . . . . ?
C68A C69A C70A C71A 11(4) . . . . ?
C69 C70 C71 C66 -54.2(15) . . . . ?
C69A C70A C71A C66A 55(3) . . . . ?
C71 C66 C67 C68 -40.6(19) . . . . ?
C71A C66A C67A C68A 13(4) . . . . ?
C72 C73 C74 C75 69.2(17) . . . . ?
C72A C73A C74A C75A 57.5(17) . . . . ?
C73 C72 C77 C76 -31(5) . . . . ?
C73 C74 C75 C76 -31(5) . . . . ?
C73A C72A C77A C76A 57.3(17) . . . . ?
C73A C74A C75A C76A -58.3(16) . . . . ?
C74 C75 C76 C77 -34(5) . . . . ?
C74A C75A C76A C77A 58.6(16) . . . . ?
C75 C76 C77 C72 69.6(17) . . . . ?
C75A C76A C77A C72A -58.1(16) . . . . ?
C77 C72 C73 C74 -34(5) . . . . ?
C77A C72A C73A C74A -57.1(17) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.740
_oxdiff_exptl_absorpt_empirical_full_min 0.621
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-6
_database_code_depnum_ccdc_archive 'CCDC 2432687'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
Australia
;
_audit_update_record             
;
2025-03-20 deposited with the CCDC.	2025-05-12 downloaded from the CCDC.
;
_audit_creation_date             2025-03-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.06 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H102 Al K N2 O7 Si2'
_chemical_formula_sum            'C60 H102 Al K N2 O7 Si2'
_chemical_formula_weight         1085.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         C69H65K2N3OSi2
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   13.52700(10)
_cell_length_b                   23.84830(10)
_cell_length_c                   20.00370(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6453.11(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    71184
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      77.7510
_cell_measurement_theta_min      2.8690
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.722
_exptl_absorpt_coefficient_mu    1.580
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74784
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            140124
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.104
_diffrn_reflns_theta_min         2.883
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00  26.00   0.50    1.00    --  -46.45  60.00  47.00  146
  2  ω    -18.00  62.00   0.50    1.00    --   46.45 -60.00 -91.00  160
  3  ω     48.00 118.00   0.50    1.00    --   46.45  60.00  47.00  140
  4  ω    143.00 176.00   0.50    4.00    --  107.75  60.00  47.00   66
  5  ω     37.00  71.00   0.50    4.00    --  107.75 -60.00 -91.00   68
  6  ω     98.00 126.00   0.50    4.00    --  107.75  60.00  47.00   56
  7  ω     -7.00  23.00   0.50    1.00    --  -46.45  19.00 -30.00   60
  8  ω   -115.00 -40.00   0.50    1.00    --  -46.45 -60.00 -91.00  150
  9  ω      1.00  27.00   0.50    1.00    --  -46.45  38.00-180.00   52
 10  ω    -18.00  25.00   0.50    1.00    --  -46.45  38.00   0.00   86
 11  ω    -87.00 -57.00   0.50    1.00    --  -46.45 125.00  90.00   60
 12  ω    -53.00 -12.00   0.50    1.00    --  -46.45 125.00  90.00   82
 13  ω     33.00  81.00   0.50    1.00    --   46.45-125.00 150.00   96
 14  ω     33.00  58.00   0.50    4.00    --  107.75 -30.00  30.00   50
 15  ω     43.00 105.00   0.50    4.00    --  107.75-125.00 -90.00  124
 16  ω     35.00  60.00   0.50    4.00    --  107.75 -95.00  30.00   50
 17  ω     78.00 106.00   0.50    4.00    --  107.75 -95.00 -90.00   56
 18  ω     35.00  82.00   0.50    4.00    --  107.75 -95.00  90.00   94
 19  ω    125.00 172.00   0.50    4.00    --  107.75  45.00  30.00   94
 20  ω     63.00  89.00   0.50    4.00    --  107.75-140.00-158.49   52
 21  ω     90.00 128.00   0.50    4.00    --  107.75  77.00  60.00   76
 22  ω     35.00  61.00   0.50    4.00    --  107.75 -45.00 -60.00   52
 23  ω    104.00 132.00   0.50    4.00    --  107.75  15.00 -30.00   56
 24  ω     96.00 137.00   0.50    4.00    --  107.75 125.00 -30.00   82
 25  ω     45.00  77.00   0.50    4.00    --  107.75 -77.00 -90.00   64
 26  ω     88.00 114.00   0.50    4.00    --  107.75 -77.00 -90.00   52
 27  ω    139.00 177.00   0.50    4.00    --  107.75  77.00  60.00   76
 28  ω    107.00 133.00   0.50    4.00    --  107.75 125.00-180.00   52
 29  ω     36.00  62.00   0.50    4.00    --  107.75 -95.00  60.00   52
 30  ω     65.00 102.00   0.50    4.00    --  107.75 -95.00  60.00   74
 31  ω     35.00  75.00   0.50    4.00    --  107.75   0.00-180.00   80
 32  ω     85.00 158.00   0.50    4.00    --  107.75   0.00-180.00  146
 33  ω     38.00  93.00   0.50    4.00    --  107.75 -95.00 150.00  110
 34  ω     44.00  76.00   0.50    4.00    --  107.75-125.00 -60.00   64
 35  ω     86.00 112.00   0.50    4.00    --  107.75 -77.00  60.00   52
 36  ω     99.00 124.00   0.50    4.00    --  107.75-140.00-158.49   50
 37  ω     33.00  59.00   0.50    4.00    --  107.75 -30.00 -60.00   52
 38  ω     33.00  59.00   0.50    4.00    --  107.75 -30.00  60.00   52
 39  ω     33.00  58.00   0.50    4.00    --  107.75 -30.00-180.00   50
 40  ω     58.00 112.00   0.50    4.00    --  107.75-125.00-150.00  108
 41  ω     63.00 119.00   0.50    4.00    --  107.75-133.00  -7.58  112
 42  ω     38.00  88.00   0.50    4.00    --  107.75 -61.00-150.00  100
 43  ω     55.00  97.00   0.50    4.00    --  107.75 -77.00 150.00   84
 44  ω     93.00 168.00   0.50    4.00    --  107.75  15.00-150.00  150
 45  ω     49.00  75.00   0.50    4.00    --  107.75 -61.00 -60.00   52
 46  ω     60.00 105.00   0.50    4.00    --  107.75-121.00  73.12   90
 47  ω     39.00  93.00   0.50    4.00    --  107.75-125.00 -30.00  108
 48  ω     42.00 110.00   0.50    4.00    --  107.75-125.00 150.00  136
 49  ω    137.00 175.00   0.50    4.00    --  107.75 125.00-150.00   76
 50  ω     63.00 108.00   0.50    4.00    --  107.75-110.00-119.35   90
 51  ω     65.00 109.00   0.50    4.00    --  107.75-112.00 142.49   88
 52  ω    139.00 169.00   0.50    4.00    --  107.75 125.00-180.00   60
 53  ω     45.00  71.00   0.50    4.00    --  107.75-108.00  -8.22   52
 54  ω     83.00 108.00   0.50    4.00    --  107.75-108.00  -8.22   50
 55  ω     39.00  64.00   0.50    4.00    --  107.75-125.00   0.00   50
 56  ω     71.00 112.00   0.50    4.00    --  107.75-125.00   0.00   82
 57  ω    123.00 165.00   0.50    4.00    --  107.75 125.00 -90.00   84
 58  ω    132.00 165.00   0.50    4.00    --  107.75 125.00   0.00   66
 59  ω     63.00 107.00   0.50    4.00    --  107.75 -99.00-118.97   88
 60  ω     41.00  72.00   0.50    4.00    --  107.75 -45.00   0.00   62
 61  ω    103.00 156.00   0.50    4.00    --  107.75  45.00 -30.00  106
 62  ω     34.00  79.00   0.50    4.00    --  107.75 -77.00-180.00   90
 63  ω     98.00 123.00   0.50    4.00    --  107.75 -77.00-180.00   50
 64  ω     45.00  80.00   0.50    4.00    --  107.75 -77.00   0.00   70
 65  ω     41.00 106.00   0.50    4.00    --  107.75 -95.00   0.00  130
 66  ω     90.00 115.00   0.50    4.00    --  107.75  77.00 -30.00   50
 67  ω    120.00 177.00   0.50    4.00    --  107.75  77.00 -30.00  114
 68  ω     37.00  72.00   0.50    4.00    --  107.75 -61.00-120.00   70
 69  ω     95.00 164.00   0.50    4.00    --  107.75 125.00-120.00  138
 70  ω     32.00  59.00   0.50    4.00    --  107.75 -30.00 -30.00   54
 71  ω     46.00  72.00   0.50    4.00    --  107.75-106.00-161.12   52
 72  ω     82.00 107.00   0.50    4.00    --  107.75-106.00-161.12   50
 73  ω     76.00 106.00   0.50    4.00    --  107.75 -95.00  30.00   60
 74  ω     45.00  70.00   0.50    4.00    --  107.75-125.00  90.00   50
 75  ω    151.00 176.00   0.50    4.00    --  107.75  45.00-120.00   50
 76  ω    144.00 173.00   0.50    4.00    --  107.75  77.00 150.00   58
 77  ω     44.00  72.00   0.50    4.00    --  107.75 -45.00 150.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0853012000
_diffrn_orient_matrix_UB_12      0.0427223000
_diffrn_orient_matrix_UB_13      0.0033054000
_diffrn_orient_matrix_UB_21      -0.0327471000
_diffrn_orient_matrix_UB_22      -0.0171770000
_diffrn_orient_matrix_UB_23      -0.0708982000
_diffrn_orient_matrix_UB_31      -0.0679737000
_diffrn_orient_matrix_UB_32      -0.0452816000
_diffrn_orient_matrix_UB_33      0.0299593000
_diffrn_oxdiff_ac3_digest_hkl    0188d2ed5a25d843f5146caff4571f91c24af3
_diffrn_oxdiff_digest_hkl        
;
011b38d6f59c113ce7c3f9e69a34a33d3a3305
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6677
_reflns_number_total             7075
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         7075
_refine_ls_number_restraints     315
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0772
_refine_ls_restrained_S_all      1.210
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1257P)²+4.9123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2240
_refine_ls_wR_factor_ref         0.2269
_refine_special_details          ?
_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. Restrained distances
 O5-C36 = O5-C35 = O4-C34 = O4-C33 = O3-C32 = O3-C31 = O2-C30 = O2-C41 = O7-
 C40 = O7-C39 = O6-C38 = O6-C37
 1.4 with sigma of 0.008
 C39-C38 = C36-C37 = C35-C34 = C33-C32 = C30-C31 = C40-C41
 1.5 with sigma of 0.008
 C15-C14 = C14-C16 = C14A-C16A = C15A-C14A = C21-C20 = C22-C20 = C22A-C20A =
 C21A-C20A = C18A-C17A = C19A-C17A = C19-C17 = C18-C17
 1.53 with sigma of 0.008
 C31-C30 = C41-C40 = C39-C38 = C37-C36 = C35-C34 = C33-C32
 1.53 with sigma of 0.008
 Si1-C17 = Si1-C17A = Si1-C14 = Si1-C14A = Si1-C20 = Si1-C20A
 1.9 with sigma of 0.008
 C15-C16 = C18-C19 = C21A-C22A = C15A-C16A = C18A-C19A = C21-C22
 2.5 with sigma of 0.008
 C15-C16 = C15A-C16A = C18-C19 = C18A-C19A = C21-C22 = C21A-C22A
 2.5 with sigma of 0.008
 Si1-C21 = Si1-C22
 2.9 with sigma of 0.008
 H8A-H9A
 2.35 with sigma of 0.003
3. Uiso/Uaniso restraints and constraints
K1 \\sim O2 \\sim O3 \\sim O4 \\sim O5 \\sim O6 \\sim O7 \\sim C30 \\sim C31
\\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39
\\sim C40 \\sim C41: within 2A with sigma of 0.005 and sigma for terminal atoms
of 0.01 within 2A
C20 \\sim C20A \\sim C21 \\sim C21A \\sim C22 \\sim C22A: within 2A with sigma
of 0.008 and sigma for terminal atoms of 0.016 within 2A
C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C14 \\sim C15 \\sim C16: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
C20 \\sim C21 \\sim C22: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
C17 \\sim C18 \\sim C19: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
Uanis(C21) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C17) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C29) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
4. Others
 Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=
 Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(1)
 Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=
 Sof(H19B)=Sof(H19C)=FVAR(1)
 Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16A)=
 Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(2)
 Sof(C14)=Sof(H14)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=
 Sof(H16B)=Sof(H16C)=FVAR(2)
 Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22A)=
 Sof(H22D)=Sof(H22E)=Sof(H22F)=1-FVAR(3)
 Sof(C20)=Sof(H20)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=
 Sof(H22B)=Sof(H22C)=FVAR(3)
 Fixed Sof: O2(0.5) O3(0.5) O4(0.5) O5(0.5) O6(0.5) O7(0.5) H8A(0.5) H8B(0.5)
 H8C(0.5) H9A(0.5) H9B(0.5) H9C(0.5) C23(0.5) C24(0.5) H24(0.5) C25(0.5)
 H25(0.5) C26(0.5) H26(0.5) C27(0.5) C28(0.5) H28(0.5) C29(0.5) H29A(0.5)
 H29B(0.5) H29C(0.5) C30(0.5) H30A(0.5) H30B(0.5) C31(0.5) H31A(0.5) H31B(0.5)
 C32(0.5) H32A(0.5) H32B(0.5) C33(0.5) H33A(0.5) H33B(0.5) C34(0.5) H34A(0.5)
 H34B(0.5) C35(0.5) H35A(0.5) H35B(0.5) C36(0.5) H36A(0.5) H36B(0.5) C37(0.5)
 H37A(0.5) H37B(0.5) C38(0.5) H38A(0.5) H38B(0.5) C39(0.5) H39A(0.5) H39B(0.5)
 C40(0.5) H40A(0.5) H40B(0.5) C41(0.5) H41A(0.5) H41B(0.5)
 Fixed Uiso: H(0.045)
5.a Ternary CH refined with riding coordinates:
 C14(H14), C14A(H14A), C17(H17), C17A(H17A), C20(H20), C20A(H20A)
5.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,
 H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B),
 C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C24(H24), C25(H25), C26(H26), C28(H28)
5.d Fitted hexagon refined as free rotating group:
 C23(C24,C25,C26,C27,C28)
5.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C15A(H15D,H15E,H15F), C16(H16A,H16B,
 H16C), C16A(H16D,H16E,H16F), C18(H18A,H18B,H18C), C18A(H18D,H18E,H18F),
 C19(H19A,H19B,H19C), C19A(H19D,H19E,H19F), C21(H21A,H21B,H21C), C21A(H21D,H21E,
 H21F), C22(H22A,H22B,H22C), C22A(H22D,H22E,H22F), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.73953(6) 0.750000 0.60164(4) 0.0524(2) Uani 1 2 d S T P . .
Si1 Si 0.31660(6) 0.62528(3) 0.37247(4) 0.0536(2) Uani 1 1 d D . . . .
Al1 Al 0.35615(7) 0.750000 0.44622(4) 0.0388(2) Uani 1 2 d S T P . .
H H 0.433(3) 0.750000 0.390(2) 0.045 Uiso 1 2 d S U P . .
O1 O 0.20051(15) 0.750000 0.48102(10) 0.0350(4) Uani 1 2 d S T P . .
O2 O 0.7367(4) 0.6756(2) 0.5031(3) 0.0816(12) Uani 0.5 1 d D U P A -1
O3 O 0.7295(5) 0.7884(2) 0.4719(3) 0.0835(13) Uani 0.5 1 d D U P A -1
O4 O 0.7655(5) 0.8661(2) 0.5690(3) 0.0818(13) Uani 0.5 1 d D U P A -1
O5 O 0.7943(5) 0.8344(2) 0.6991(3) 0.0810(12) Uani 0.5 1 d D U P A -1
O6 O 0.7750(5) 0.72401(18) 0.7336(2) 0.0804(12) Uani 0.5 1 d D U P A -1
O7 O 0.7654(5) 0.64357(18) 0.6344(2) 0.0794(12) Uani 0.5 1 d D U P A -1
N1 N 0.30882(15) 0.67172(8) 0.43913(9) 0.0442(5) Uani 1 1 d . . . . .
C1 C 0.18742(16) 0.70088(9) 0.51698(10) 0.0357(4) Uani 1 1 d . . . . .
C2 C 0.24730(18) 0.65803(10) 0.49286(11) 0.0416(5) Uani 1 1 d . . . . .
C3 C 0.2369(2) 0.60722(11) 0.52723(13) 0.0523(6) Uani 1 1 d . . . . .
H3 H 0.276025 0.576055 0.513947 0.063 Uiso 1 1 calc R U . . .
C4 C 0.1707(2) 0.60086(10) 0.58066(12) 0.0487(6) Uani 1 1 d . . . . .
C5 C 0.11409(19) 0.64620(10) 0.60146(11) 0.0440(5) Uani 1 1 d . . . . .
H5 H 0.069934 0.642004 0.638054 0.053 Uiso 1 1 calc R U . . .
C6 C 0.12151(17) 0.69806(9) 0.56900(11) 0.0390(5) Uani 1 1 d . . . . .
C7 C 0.0578(2) 0.750000 0.58247(18) 0.0446(7) Uani 1 2 d S T P . .
C8 C -0.0275(3) 0.750000 0.5319(3) 0.0653(11) Uani 1 2 d S T P . .
H8A H -0.073317 0.780602 0.542436 0.098 Uiso 0.5 1 calc DR U P B -1
H8B H -0.062698 0.714122 0.534242 0.098 Uiso 0.5 1 calc R U P B -1
H8C H -0.001110 0.755276 0.486718 0.098 Uiso 0.5 1 calc R U P B -1
C9 C 0.0153(4) 0.750000 0.6529(2) 0.0697(13) Uani 1 2 d S T P . .
H9A H -0.034178 0.779811 0.656912 0.105 Uiso 0.5 1 calc DR U P C -1
H9B H 0.068572 0.756524 0.685228 0.105 Uiso 0.5 1 calc R U P C -1
H9C H -0.015730 0.713665 0.661996 0.105 Uiso 0.5 1 calc R U P C -1
C10 C 0.1604(3) 0.54213(11) 0.61246(14) 0.0627(8) Uani 1 1 d . . . . .
C11 C 0.2605(3) 0.51813(15) 0.63051(18) 0.0830(12) Uani 1 1 d . . . . .
H11A H 0.299333 0.512405 0.589713 0.124 Uiso 1 1 calc R U . . .
H11B H 0.251684 0.482164 0.653448 0.124 Uiso 1 1 calc R U . . .
H11C H 0.295352 0.544284 0.660059 0.124 Uiso 1 1 calc R U . . .
C12 C 0.1069(4) 0.50412(15) 0.56176(19) 0.0987(15) Uani 1 1 d . . . . .
H12A H 0.041447 0.519643 0.551967 0.148 Uiso 1 1 calc R U . . .
H12B H 0.099708 0.466416 0.580625 0.148 Uiso 1 1 calc R U . . .
H12C H 0.145688 0.502107 0.520434 0.148 Uiso 1 1 calc R U . . .
C13 C 0.0964(3) 0.54298(14) 0.67580(17) 0.0800(11) Uani 1 1 d . . . . .
H13A H 0.128420 0.566267 0.709888 0.120 Uiso 1 1 calc R U . . .
H13B H 0.088819 0.504682 0.692789 0.120 Uiso 1 1 calc R U . . .
H13C H 0.031246 0.558542 0.665195 0.120 Uiso 1 1 calc R U . . .
C14 C 0.3838(4) 0.6646(2) 0.3022(2) 0.0530(14) Uani 0.491(6) 1 d D U P D 1
H14 H 0.359383 0.704103 0.305275 0.064 Uiso 0.491(6) 1 calc R U P D 1
C14A C 0.3206(5) 0.6677(2) 0.2909(2) 0.0606(17) Uani 0.509(6) 1 d D . P D 2
H14A H 0.375517 0.695165 0.297778 0.073 Uiso 0.509(6) 1 calc R U P D 2
C15 C 0.4968(4) 0.6691(3) 0.3055(3) 0.0629(17) Uani 0.491(6) 1 d D U P D 1
H15A H 0.516718 0.680934 0.350471 0.094 Uiso 0.491(6) 1 calc R U P D 1
H15B H 0.519682 0.696830 0.272772 0.094 Uiso 0.491(6) 1 calc R U P D 1
H15C H 0.526269 0.632571 0.295388 0.094 Uiso 0.491(6) 1 calc R U P D 1
C15A C 0.2305(5) 0.7040(3) 0.2757(3) 0.076(2) Uani 0.509(6) 1 d D . P D 2
H15D H 0.249522 0.734389 0.245289 0.113 Uiso 0.509(6) 1 calc R U P D 2
H15E H 0.204957 0.720041 0.317396 0.113 Uiso 0.509(6) 1 calc R U P D 2
H15F H 0.179155 0.681024 0.254690 0.113 Uiso 0.509(6) 1 calc R U P D 2
C16 C 0.3543(8) 0.6448(8) 0.2316(6) 0.072(3) Uani 0.491(6) 1 d D U P D 1
H16A H 0.388014 0.667892 0.198140 0.108 Uiso 0.491(6) 1 calc R U P D 1
H16B H 0.282586 0.648416 0.226042 0.108 Uiso 0.491(6) 1 calc R U P D 1
H16C H 0.373491 0.605470 0.225811 0.108 Uiso 0.491(6) 1 calc R U P D 1
C16A C 0.3504(10) 0.6352(7) 0.2277(6) 0.089(5) Uani 0.509(6) 1 d D . P D 2
H16D H 0.295342 0.611303 0.213456 0.133 Uiso 0.509(6) 1 calc R U P D 2
H16E H 0.408196 0.611786 0.237456 0.133 Uiso 0.509(6) 1 calc R U P D 2
H16F H 0.366678 0.661711 0.191967 0.133 Uiso 0.509(6) 1 calc R U P D 2
C17 C 0.3990(5) 0.5626(3) 0.3990(3) 0.0607(17) Uani 0.485(6) 1 d D U P D 1
H17 H 0.354255 0.538936 0.427096 0.073 Uiso 0.485(6) 1 calc R U P D 1
C17A C 0.4200(4) 0.5740(3) 0.3702(4) 0.073(2) Uani 0.515(6) 1 d D . P D 2
H17A H 0.415608 0.551840 0.327866 0.088 Uiso 0.515(6) 1 calc R U P D 2
C18 C 0.4302(6) 0.5235(3) 0.3419(3) 0.086(2) Uani 0.485(6) 1 d D U P D 1
H18A H 0.477476 0.542899 0.312877 0.128 Uiso 0.485(6) 1 calc R U P D 1
H18B H 0.371819 0.512809 0.315799 0.128 Uiso 0.485(6) 1 calc R U P D 1
H18C H 0.461148 0.489773 0.360488 0.128 Uiso 0.485(6) 1 calc R U P D 1
C18A C 0.4181(6) 0.5343(3) 0.4288(4) 0.089(3) Uani 0.515(6) 1 d D . P D 2
H18D H 0.468493 0.505239 0.422585 0.133 Uiso 0.515(6) 1 calc R U P D 2
H18E H 0.352757 0.516729 0.431939 0.133 Uiso 0.515(6) 1 calc R U P D 2
H18F H 0.431796 0.555084 0.470053 0.133 Uiso 0.515(6) 1 calc R U P D 2
C19 C 0.4889(5) 0.5731(3) 0.4443(3) 0.077(2) Uani 0.485(6) 1 d D U P D 1
H19A H 0.517234 0.537145 0.458188 0.115 Uiso 0.485(6) 1 calc R U P D 1
H19B H 0.468229 0.594301 0.483858 0.115 Uiso 0.485(6) 1 calc R U P D 1
H19C H 0.538739 0.594656 0.419618 0.115 Uiso 0.485(6) 1 calc R U P D 1
C19A C 0.5148(5) 0.6085(3) 0.3692(5) 0.100(3) Uani 0.515(6) 1 d D . P D 2
H19D H 0.521722 0.628581 0.411664 0.149 Uiso 0.515(6) 1 calc R U P D 2
H19E H 0.512142 0.635498 0.332352 0.149 Uiso 0.515(6) 1 calc R U P D 2
H19F H 0.571554 0.583461 0.362970 0.149 Uiso 0.515(6) 1 calc R U P D 2
C20 C 0.1899(5) 0.6082(5) 0.3407(7) 0.083(3) Uani 0.264(6) 1 d D U P D 1
H20 H 0.199225 0.593931 0.294141 0.099 Uiso 0.264(6) 1 calc R U P D 1
C20A C 0.1940(3) 0.5834(2) 0.36601(19) 0.0692(12) Uani 0.736(6) 1 d D U P D 2
H20A H 0.196637 0.556870 0.404729 0.083 Uiso 0.736(6) 1 calc R U P D 2
C21 C 0.1231(6) 0.6591(5) 0.3349(7) 0.077(3) Uani 0.264(6) 1 d D U P D 1
H21A H 0.054613 0.646784 0.328560 0.115 Uiso 0.264(6) 1 calc R U P D 1
H21B H 0.143723 0.681764 0.296466 0.115 Uiso 0.264(6) 1 calc R U P D 1
H21C H 0.127908 0.681540 0.375749 0.115 Uiso 0.264(6) 1 calc R U P D 1
C21A C 0.1842(4) 0.54481(18) 0.3048(2) 0.0735(13) Uani 0.736(6) 1 d D U P D 2
H21D H 0.178257 0.567673 0.264266 0.110 Uiso 0.736(6) 1 calc R U P D 2
H21E H 0.125283 0.521272 0.309618 0.110 Uiso 0.736(6) 1 calc R U P D 2
H21F H 0.242961 0.520916 0.301395 0.110 Uiso 0.736(6) 1 calc R U P D 2
C22 C 0.1365(8) 0.5613(5) 0.3787(9) 0.103(3) Uani 0.264(6) 1 d D U P D 1
H22A H 0.145413 0.566688 0.426887 0.155 Uiso 0.264(6) 1 calc R U P D 1
H22B H 0.163997 0.524917 0.365549 0.155 Uiso 0.264(6) 1 calc R U P D 1
H22C H 0.065804 0.562292 0.367940 0.155 Uiso 0.264(6) 1 calc R U P D 1
C22A C 0.0940(4) 0.6132(3) 0.3741(3) 0.0938(17) Uani 0.736(6) 1 d D U P D 2
H22D H 0.081370 0.620012 0.421694 0.141 Uiso 0.736(6) 1 calc R U P D 2
H22E H 0.041381 0.589617 0.355695 0.141 Uiso 0.736(6) 1 calc R U P D 2
H22F H 0.095646 0.649069 0.350230 0.141 Uiso 0.736(6) 1 calc R U P D 2
C23 C 0.4230(2) 0.7419(3) 0.53842(13) 0.0543(15) Uani 0.5 1 d G U P A -1
C24 C 0.4577(4) 0.7894(2) 0.5712(2) 0.0606(16) Uani 0.5 1 d G U P A -1
H24 H 0.445010 0.825561 0.553144 0.073 Uiso 0.5 1 calc R U P A -1
C25 C 0.5108(4) 0.78402(16) 0.6303(2) 0.0693(16) Uani 0.5 1 d G U P A -1
H25 H 0.534480 0.816481 0.652674 0.083 Uiso 0.5 1 calc R U P A -1
C26 C 0.5293(2) 0.73112(18) 0.65666(14) 0.0683(16) Uani 0.5 1 d G U P A -1
H26 H 0.565628 0.727438 0.697068 0.082 Uiso 0.5 1 calc R U P A -1
C27 C 0.4947(4) 0.68362(17) 0.6239(3) 0.0694(15) Uani 0.5 1 d G U P A -1
C28 C 0.4415(4) 0.6890(3) 0.5648(2) 0.0626(15) Uani 0.5 1 d G U P A -1
H28 H 0.417834 0.656551 0.542403 0.075 Uiso 0.5 1 calc R U P A -1
C29 C 0.5114(7) 0.6262(4) 0.6565(5) 0.098(2) Uani 0.5 1 d . U P A -1
H29A H 0.571971 0.609330 0.638592 0.147 Uiso 0.5 1 calc R U P A -1
H29B H 0.455080 0.601650 0.646861 0.147 Uiso 0.5 1 calc R U P A -1
H29C H 0.517994 0.630801 0.705020 0.147 Uiso 0.5 1 calc R U P A -1
C30 C 0.7047(9) 0.6933(4) 0.4421(4) 0.0975(17) Uani 0.5 1 d D U P A -1
H30A H 0.635884 0.679866 0.437041 0.117 Uiso 0.5 1 calc R U P A -1
H30B H 0.744677 0.673313 0.408201 0.117 Uiso 0.5 1 calc R U P A -1
C31 C 0.7050(6) 0.7540(4) 0.4231(3) 0.0950(15) Uani 0.5 1 d D U P A -1
H31A H 0.751864 0.759347 0.385570 0.114 Uiso 0.5 1 calc R U P A -1
H31B H 0.638313 0.764218 0.406758 0.114 Uiso 0.5 1 calc R U P A -1
C32 C 0.7360(8) 0.8432(3) 0.4544(4) 0.0948(17) Uani 0.5 1 d D U P A -1
H32A H 0.669694 0.855602 0.439474 0.114 Uiso 0.5 1 calc R U P A -1
H32B H 0.780744 0.846044 0.415451 0.114 Uiso 0.5 1 calc R U P A -1
C33 C 0.7711(9) 0.8834(4) 0.5059(3) 0.0941(18) Uani 0.5 1 d D U P A -1
H33A H 0.840829 0.892844 0.496085 0.113 Uiso 0.5 1 calc R U P A -1
H33B H 0.732112 0.918371 0.501671 0.113 Uiso 0.5 1 calc R U P A -1
C34 C 0.8053(9) 0.9038(3) 0.6115(4) 0.0965(17) Uani 0.5 1 d D U P A -1
H34A H 0.765963 0.938702 0.608097 0.116 Uiso 0.5 1 calc R U P A -1
H34B H 0.872664 0.912667 0.595232 0.116 Uiso 0.5 1 calc R U P A -1
C35 C 0.8132(8) 0.8891(3) 0.6836(4) 0.0882(17) Uani 0.5 1 d D U P A -1
H35A H 0.880776 0.898338 0.699054 0.106 Uiso 0.5 1 calc R U P A -1
H35B H 0.766591 0.913018 0.708997 0.106 Uiso 0.5 1 calc R U P A -1
C36 C 0.7987(10) 0.8227(3) 0.7651(4) 0.0866(19) Uani 0.5 1 d D U P A -1
H36A H 0.745332 0.843619 0.788013 0.104 Uiso 0.5 1 calc R U P A -1
H36B H 0.862457 0.836650 0.782692 0.104 Uiso 0.5 1 calc R U P A -1
C37 C 0.7892(6) 0.7622(2) 0.7827(3) 0.0713(15) Uani 0.5 1 d D U P A -1
H37A H 0.849889 0.751356 0.807107 0.086 Uiso 0.5 1 calc R U P A -1
H37B H 0.733479 0.758703 0.814450 0.086 Uiso 0.5 1 calc R U P A -1
C38 C 0.7723(9) 0.6702(3) 0.7507(4) 0.0803(18) Uani 0.5 1 d D U P A -1
H38A H 0.711189 0.664166 0.776901 0.096 Uiso 0.5 1 calc R U P A -1
H38B H 0.828607 0.663299 0.781239 0.096 Uiso 0.5 1 calc R U P A -1
C39 C 0.7756(10) 0.6261(4) 0.6977(3) 0.0965(18) Uani 0.5 1 d D U P A -1
H39A H 0.839507 0.606066 0.701477 0.116 Uiso 0.5 1 calc R U P A -1
H39B H 0.722652 0.598508 0.707134 0.116 Uiso 0.5 1 calc R U P A -1
C40 C 0.7634(9) 0.6077(4) 0.5818(4) 0.0920(18) Uani 0.5 1 d D U P A -1
H40A H 0.729030 0.573588 0.597825 0.110 Uiso 0.5 1 calc R U P A -1
H40B H 0.832963 0.596628 0.573727 0.110 Uiso 0.5 1 calc R U P A -1
C41 C 0.7207(8) 0.6206(3) 0.5151(4) 0.0895(18) Uani 0.5 1 d D U P A -1
H41A H 0.752889 0.597414 0.480221 0.107 Uiso 0.5 1 calc R U P A -1
H41B H 0.648942 0.612441 0.514760 0.107 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.652(5) . ?
K1 O3 2.756(5) . ?
K1 O4 2.867(5) . ?
K1 O5 2.899(5) . ?
K1 O6 2.754(4) . ?
K1 O7 2.645(4) . ?
K1 C8 3.446(4) 1_655 ?
K1 C25 3.249(5) . ?
K1 C26 3.082(4) . ?
K1 C30 3.498(9) . ?
K1 C40 3.432(9) . ?
Si1 N1 1.737(2) . ?
Si1 C14 1.918(5) . ?
Si1 C14A 1.921(5) . ?
Si1 C17 1.939(6) . ?
Si1 C17A 1.858(5) . ?
Si1 C20 1.873(7) . ?
Si1 C20A 1.941(5) . ?
Al1 H 1.53(4) . ?
Al1 O1 2.217(2) . ?
Al1 N1 1.979(2) 7_575 ?
Al1 N1 1.979(2) . ?
Al1 C23 2.063(3) . ?
O1 C1 1.386(2) . ?
O1 C1 1.386(2) 7_575 ?
O2 C30 1.362(6) . ?
O2 C41 1.352(7) . ?
O3 C31 1.318(6) . ?
O3 C32 1.355(6) . ?
O4 C33 1.329(6) . ?
O4 C34 1.349(6) . ?
O5 C35 1.365(6) . ?
O5 C36 1.350(7) . ?
O6 C37 1.353(5) . ?
O6 C38 1.329(6) . ?
O7 C39 1.341(6) . ?
O7 C40 1.356(6) . ?
N1 C2 1.398(3) . ?
C1 C2 1.390(3) . ?
C1 C6 1.372(3) . ?
C2 C3 1.400(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(4) . ?
C4 C5 1.388(4) . ?
C4 C10 1.544(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(3) . ?
C6 C7 1.533(3) . ?
C7 C8 1.535(6) . ?
C7 C9 1.522(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.515(6) . ?
C10 C12 1.540(5) . ?
C10 C13 1.534(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.535(6) . ?
C14 C16 1.542(7) . ?
C14A H14A 1.0000 . ?
C14A C15A 1.526(7) . ?
C14A C16A 1.537(6) . ?
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 H17 1.0000 . ?
C17 C18 1.535(6) . ?
C17 C19 1.537(6) . ?
C17A H17A 1.0000 . ?
C17A C18A 1.509(7) . ?
C17A C19A 1.523(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.518(7) . ?
C20 C22 1.532(8) . ?
C20A H20A 1.0000 . ?
C20A C21A 1.537(5) . ?
C20A C22A 1.536(5) . ?
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 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C27 C29 1.535(9) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.496(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.485(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.489(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.489(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.494(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.488(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?

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 O3 61.42(19) . . ?
O2 K1 O4 118.59(16) . . ?
O2 K1 O5 165.49(18) . . ?
O2 K1 O6 124.37(15) . . ?
O2 K1 C8 73.26(14) . 1_655 ?
O2 K1 C25 106.53(15) . . ?
O2 K1 C26 98.89(15) . . ?
O2 K1 C30 20.19(18) . . ?
O2 K1 C40 41.77(17) . . ?
O3 K1 O4 58.03(15) . . ?
O3 K1 O5 114.54(14) . . ?
O3 K1 C8 70.34(16) . 1_655 ?
O3 K1 C25 92.08(16) . . ?
O3 K1 C26 109.85(14) . . ?
O3 K1 C30 42.48(16) . . ?
O3 K1 C40 102.98(18) . . ?
O4 K1 O5 56.71(14) . . ?
O4 K1 C8 78.21(13) . 1_655 ?
O4 K1 C25 85.17(16) . . ?
O4 K1 C26 109.61(16) . . ?
O4 K1 C30 100.49(18) . . ?
O4 K1 C40 156.5(2) . . ?
O5 K1 C8 92.23(14) . 1_655 ?
O5 K1 C25 87.21(15) . . ?
O5 K1 C26 95.56(14) . . ?
O5 K1 C30 156.43(18) . . ?
O5 K1 C40 137.74(17) . . ?
O6 K1 O3 170.50(17) . . ?
O6 K1 O4 114.48(14) . . ?
O6 K1 O5 57.78(14) . . ?
O6 K1 C8 103.24(16) . 1_655 ?
O6 K1 C25 93.03(15) . . ?
O6 K1 C26 77.61(14) . . ?
O6 K1 C30 144.21(16) . . ?
O6 K1 C40 82.62(16) . . ?
O7 K1 O2 62.89(16) . . ?
O7 K1 O3 123.99(15) . . ?
O7 K1 O4 165.3(2) . . ?
O7 K1 O5 117.76(15) . . ?
O7 K1 O6 61.53(13) . . ?
O7 K1 C8 88.82(14) . 1_655 ?
O7 K1 C25 108.77(16) . . ?
O7 K1 C26 83.88(16) . . ?
O7 K1 C30 82.72(17) . . ?
O7 K1 C40 21.12(15) . . ?
C8 K1 C30 75.7(2) 1_655 . ?
C25 K1 C8 160.39(10) . 1_655 ?
C25 K1 C30 97.4(2) . . ?
C25 K1 C40 110.9(2) . . ?
C26 K1 C8 171.17(9) . 1_655 ?
C26 K1 C25 25.2 . . ?
C26 K1 C30 98.3(2) . . ?
C26 K1 C40 89.1(2) . . ?
C40 K1 C8 82.4(2) . 1_655 ?
C40 K1 C30 61.66(19) . . ?
N1 Si1 C14 106.23(18) . . ?
N1 Si1 C14A 108.55(18) . . ?
N1 Si1 C17 108.42(19) . . ?
N1 Si1 C17A 119.0(2) . . ?
N1 Si1 C20 110.1(4) . . ?
N1 Si1 C20A 109.14(14) . . ?
C14 Si1 C17 107.8(3) . . ?
C14A Si1 C20A 103.8(2) . . ?
C17A Si1 C14A 107.7(3) . . ?
C17A Si1 C20A 107.6(3) . . ?
C20 Si1 C14 107.0(4) . . ?
C20 Si1 C17 116.8(4) . . ?
O1 Al1 H 150.9(15) . . ?
N1 Al1 H 99.6(4) . . ?
N1 Al1 H 99.6(4) 7_575 . ?
N1 Al1 O1 73.46(6) . . ?
N1 Al1 O1 73.46(6) 7_575 . ?
N1 Al1 N1 141.29(13) 7_575 . ?
N1 Al1 C23 107.1(2) 7_575 . ?
N1 Al1 C23 96.8(2) . . ?
C23 Al1 H 111.2(15) . . ?
C23 Al1 O1 97.79(11) . . ?
C1 O1 Al1 106.51(13) 7_575 . ?
C1 O1 Al1 106.51(13) . . ?
C1 O1 C1 115.4(2) 7_575 . ?
C30 O2 K1 117.6(6) . . ?
C41 O2 K1 121.3(5) . . ?
C41 O2 C30 114.1(7) . . ?
C31 O3 K1 120.2(5) . . ?
C31 O3 C32 115.2(7) . . ?
C32 O3 K1 124.0(5) . . ?
C33 O4 K1 121.5(5) . . ?
C33 O4 C34 111.6(6) . . ?
C34 O4 K1 123.3(4) . . ?
C35 O5 K1 124.0(4) . . ?
C36 O5 K1 121.7(4) . . ?
C36 O5 C35 114.3(6) . . ?
C37 O6 K1 124.6(3) . . ?
C38 O6 K1 117.3(4) . . ?
C38 O6 C37 117.9(5) . . ?
C39 O7 K1 123.1(5) . . ?
C39 O7 C40 122.6(6) . . ?
C40 O7 K1 114.3(5) . . ?
Si1 N1 Al1 129.58(11) . . ?
C2 N1 Si1 118.52(17) . . ?
C2 N1 Al1 110.98(15) . . ?
O1 C1 C2 111.51(18) . . ?
C6 C1 O1 121.21(19) . . ?
C6 C1 C2 127.3(2) . . ?
N1 C2 C3 129.7(2) . . ?
C1 C2 N1 116.2(2) . . ?
C1 C2 C3 114.0(2) . . ?
C2 C3 H3 118.9 . . ?
C2 C3 C4 122.1(2) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C10 118.0(2) . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 C10 122.2(2) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(2) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 116.2(2) . . ?
C1 C6 C7 117.3(2) . . ?
C5 C6 C7 126.3(2) . . ?
C6 C7 C6 107.8(3) 7_575 . ?
C6 C7 C8 107.9(2) 7_575 . ?
C6 C7 C8 107.9(2) . . ?
C9 C7 C6 112.0(2) . 7_575 ?
C9 C7 C6 112.0(2) . . ?
C9 C7 C8 109.1(4) . . ?
K1 C8 H8A 48.3 1_455 . ?
K1 C8 H8B 62.4 1_455 . ?
K1 C8 H8C 135.0 1_455 . ?
C7 C8 K1 114.9(3) . 1_455 ?
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 . . ?
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 . . ?
C11 C10 C4 111.1(3) . . ?
C11 C10 C12 110.7(3) . . ?
C11 C10 C13 108.2(3) . . ?
C12 C10 C4 107.8(2) . . ?
C13 C10 C4 112.3(2) . . ?
C13 C10 C12 106.7(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 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14 105.0 . . ?
C15 C14 Si1 118.4(4) . . ?
C15 C14 H14 105.0 . . ?
C15 C14 C16 108.6(5) . . ?
C16 C14 Si1 113.5(9) . . ?
C16 C14 H14 105.0 . . ?
Si1 C14A H14A 104.4 . . ?
C15A C14A Si1 116.5(4) . . ?
C15A C14A H14A 104.4 . . ?
C15A C14A C16A 109.4(5) . . ?
C16A C14A Si1 116.1(7) . . ?
C16A C14A H14A 104.4 . . ?
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 . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
C14A 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 . . ?
C14A C16A H16D 109.5 . . ?
C14A C16A H16E 109.5 . . ?
C14A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
Si1 C17 H17 104.0 . . ?
C18 C17 Si1 115.0(5) . . ?
C18 C17 H17 104.0 . . ?
C18 C17 C19 108.7(4) . . ?
C19 C17 Si1 119.4(4) . . ?
C19 C17 H17 104.0 . . ?
Si1 C17A H17A 108.9 . . ?
C18A C17A Si1 112.4(5) . . ?
C18A C17A H17A 108.9 . . ?
C18A C17A C19A 111.3(5) . . ?
C19A C17A Si1 106.2(4) . . ?
C19A C17A H17A 108.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
Si1 C20 H20 105.9 . . ?
C21 C20 Si1 113.3(6) . . ?
C21 C20 H20 105.9 . . ?
C21 C20 C22 110.0(6) . . ?
C22 C20 Si1 115.0(7) . . ?
C22 C20 H20 105.9 . . ?
Si1 C20A H20A 104.0 . . ?
C21A C20A Si1 115.7(3) . . ?
C21A C20A H20A 104.0 . . ?
C22A C20A Si1 120.4(4) . . ?
C22A C20A H20A 104.0 . . ?
C22A C20A C21A 106.6(3) . . ?
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 . . ?
C20A C21A H21D 109.5 . . ?
C20A C21A H21E 109.5 . . ?
C20A 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 . . ?
C20A C22A H22D 109.5 . . ?
C20A C22A H22E 109.5 . . ?
C20A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C24 C23 Al1 119.5(4) . . ?
C24 C23 C28 120.0 . . ?
C28 C23 Al1 120.2(4) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
K1 C25 H25 88.0 . . ?
C24 C25 K1 111.44(13) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C26 C25 K1 70.67(19) . . ?
C26 C25 H25 120.0 . . ?
K1 C26 H26 80.8 . . ?
C25 C26 K1 84.1(2) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 K1 105.2(2) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C29 118.5(5) . . ?
C28 C27 C26 120.0 . . ?
C28 C27 C29 121.4(5) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H28 120.0 . . ?
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 . . ?
K1 C30 H30A 110.2 . . ?
K1 C30 H30B 137.5 . . ?
O2 C30 K1 42.2(4) . . ?
O2 C30 H30A 106.9 . . ?
O2 C30 H30B 106.9 . . ?
O2 C30 C31 121.8(8) . . ?
H30A C30 H30B 106.7 . . ?
C31 C30 K1 81.9(4) . . ?
C31 C30 H30A 106.9 . . ?
C31 C30 H30B 106.9 . . ?
O3 C31 C30 114.5(7) . . ?
O3 C31 H31A 108.6 . . ?
O3 C31 H31B 108.6 . . ?
C30 C31 H31A 108.6 . . ?
C30 C31 H31B 108.6 . . ?
H31A C31 H31B 107.6 . . ?
O3 C32 H32A 107.9 . . ?
O3 C32 H32B 107.9 . . ?
O3 C32 C33 117.7(7) . . ?
H32A C32 H32B 107.2 . . ?
C33 C32 H32A 107.9 . . ?
C33 C32 H32B 107.9 . . ?
O4 C33 C32 116.1(7) . . ?
O4 C33 H33A 108.3 . . ?
O4 C33 H33B 108.3 . . ?
C32 C33 H33A 108.3 . . ?
C32 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
O4 C34 H34A 107.6 . . ?
O4 C34 H34B 107.6 . . ?
O4 C34 C35 118.8(6) . . ?
H34A C34 H34B 107.1 . . ?
C35 C34 H34A 107.6 . . ?
C35 C34 H34B 107.6 . . ?
O5 C35 C34 115.6(6) . . ?
O5 C35 H35A 108.4 . . ?
O5 C35 H35B 108.4 . . ?
C34 C35 H35A 108.4 . . ?
C34 C35 H35B 108.4 . . ?
H35A C35 H35B 107.4 . . ?
O5 C36 H36A 108.4 . . ?
O5 C36 H36B 108.4 . . ?
O5 C36 C37 115.3(6) . . ?
H36A C36 H36B 107.5 . . ?
C37 C36 H36A 108.4 . . ?
C37 C36 H36B 108.4 . . ?
O6 C37 C36 119.6(5) . . ?
O6 C37 H37A 107.4 . . ?
O6 C37 H37B 107.4 . . ?
C36 C37 H37A 107.4 . . ?
C36 C37 H37B 107.4 . . ?
H37A C37 H37B 107.0 . . ?
O6 C38 H38A 107.4 . . ?
O6 C38 H38B 107.4 . . ?
O6 C38 C39 119.9(7) . . ?
H38A C38 H38B 106.9 . . ?
C39 C38 H38A 107.4 . . ?
C39 C38 H38B 107.4 . . ?
O7 C39 C38 116.6(7) . . ?
O7 C39 H39A 108.2 . . ?
O7 C39 H39B 108.1 . . ?
C38 C39 H39A 108.2 . . ?
C38 C39 H39B 108.1 . . ?
H39A C39 H39B 107.3 . . ?
K1 C40 H40A 136.9 . . ?
K1 C40 H40B 111.8 . . ?
O7 C40 K1 44.6(4) . . ?
O7 C40 H40A 106.1 . . ?
O7 C40 H40B 106.1 . . ?
O7 C40 C41 125.0(8) . . ?
H40A C40 H40B 106.3 . . ?
C41 C40 K1 82.1(5) . . ?
C41 C40 H40A 106.1 . . ?
C41 C40 H40B 106.1 . . ?
O2 C41 C40 107.3(7) . . ?
O2 C41 H41A 110.3 . . ?
O2 C41 H41B 110.3 . . ?
C40 C41 H41A 110.3 . . ?
C40 C41 H41B 110.3 . . ?
H41A C41 H41B 108.5 . . ?

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 C30 C31 21.3(13) . . . . ?
K1 O2 C41 C40 -32.3(11) . . . . ?
K1 O3 C31 C30 -11.9(10) . . . . ?
K1 O3 C32 C33 13.3(13) . . . . ?
K1 O4 C33 C32 16.3(13) . . . . ?
K1 O4 C34 C35 -15.9(14) . . . . ?
K1 O5 C35 C34 -0.8(13) . . . . ?
K1 O5 C36 C37 9.2(13) . . . . ?
K1 O6 C37 C36 -7.6(11) . . . . ?
K1 O6 C38 C39 14.9(13) . . . . ?
K1 O7 C39 C38 -0.3(14) . . . . ?
K1 O7 C40 C41 -18.6(14) . . . . ?
K1 C25 C26 C27 -104.16(16) . . . . ?
K1 C26 C27 C28 -91.99(17) . . . . ?
K1 C26 C27 C29 91.4(5) . . . . ?
K1 C30 C31 O3 8.2(7) . . . . ?
K1 C40 C41 O2 20.9(7) . . . . ?
Si1 N1 C2 C1 -135.22(19) . . . . ?
Si1 N1 C2 C3 45.4(4) . . . . ?
Al1 O1 C1 C2 -30.8(2) . . . . ?
Al1 O1 C1 C6 149.68(18) . . . . ?
Al1 N1 C2 C1 34.8(3) . . . . ?
Al1 N1 C2 C3 -144.5(3) . . . . ?
Al1 C23 C24 C25 -174.1(2) . . . . ?
Al1 C23 C28 C27 174.1(2) . . . . ?
O1 C1 C2 N1 0.8(3) . . . . ?
O1 C1 C2 C3 -179.8(2) . . . . ?
O1 C1 C6 C5 179.6(2) . . . . ?
O1 C1 C6 C7 4.2(3) . . . . ?
O2 C30 C31 O3 -6.1(14) . . . . ?
O3 C32 C33 O4 -19.2(16) . . . . ?
O4 C34 C35 O5 10.6(16) . . . . ?
O5 C36 C37 O6 -1.5(14) . . . . ?
O6 C38 C39 O7 -10.2(16) . . . . ?
O7 C40 C41 O2 33.9(15) . . . . ?
N1 Si1 C17A C18A 61.8(6) . . . . ?
N1 Si1 C17A C19A -60.1(6) . . . . ?
N1 Si1 C20 C21 43.7(9) . . . . ?
N1 Si1 C20 C22 -84.0(9) . . . . ?
N1 C2 C3 C4 -180.0(3) . . . . ?
C1 O1 C1 C2 -148.74(17) 7_575 . . . ?
C1 O1 C1 C6 31.7(4) 7_575 . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C1 C6 C7 C6 -36.6(4) . . . 7_575 ?
C1 C6 C7 C8 79.6(3) . . . . ?
C1 C6 C7 C9 -160.3(3) . . . . ?
C2 C1 C6 C5 0.2(4) . . . . ?
C2 C1 C6 C7 -175.2(3) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C2 C3 C4 C10 176.4(3) . . . . ?
C3 C4 C5 C6 0.9(4) . . . . ?
C3 C4 C10 C11 51.0(4) . . . . ?
C3 C4 C10 C12 -70.5(4) . . . . ?
C3 C4 C10 C13 172.3(3) . . . . ?
C4 C5 C6 C1 -0.5(4) . . . . ?
C4 C5 C6 C7 174.4(3) . . . . ?
C5 C4 C10 C11 -131.6(3) . . . . ?
C5 C4 C10 C12 106.9(3) . . . . ?
C5 C4 C10 C13 -10.3(4) . . . . ?
C5 C6 C7 C6 148.50(19) . . . 7_575 ?
C5 C6 C7 C8 -95.2(3) . . . . ?
C5 C6 C7 C9 24.8(4) . . . . ?
C6 C1 C2 N1 -179.7(2) . . . . ?
C6 C1 C2 C3 -0.3(4) . . . . ?
C6 C7 C8 K1 121.89(17) . . . 1_455 ?
C6 C7 C8 K1 -121.89(17) 7_575 . . 1_455 ?
C9 C7 C8 K1 0.000(1) . . . 1_455 ?
C10 C4 C5 C6 -176.4(3) . . . . ?
C14 Si1 N1 Al1 0.4(3) . . . . ?
C14 Si1 N1 C2 168.2(3) . . . . ?
C14 Si1 C20 C21 -71.3(9) . . . . ?
C14 Si1 C20 C22 161.0(9) . . . . ?
C14A Si1 N1 Al1 -27.5(3) . . . . ?
C14A Si1 N1 C2 140.3(3) . . . . ?
C14A Si1 C17A C18A -174.2(5) . . . . ?
C14A Si1 C17A C19A 63.8(6) . . . . ?
C17 Si1 N1 Al1 116.0(3) . . . . ?
C17 Si1 N1 C2 -76.2(3) . . . . ?
C17 Si1 C20 C21 167.9(8) . . . . ?
C17 Si1 C20 C22 40.2(11) . . . . ?
C17A Si1 N1 Al1 96.0(3) . . . . ?
C17A Si1 N1 C2 -96.1(3) . . . . ?
C20 Si1 N1 Al1 -115.1(4) . . . . ?
C20 Si1 N1 C2 52.8(4) . . . . ?
C20A Si1 N1 Al1 -140.1(2) . . . . ?
C20A Si1 N1 C2 27.8(2) . . . . ?
C20A Si1 C17A C18A -62.9(5) . . . . ?
C20A Si1 C17A C19A 175.2(5) . . . . ?
C23 C24 C25 K1 79.4(2) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C23 C28 C27 0.0 . . . . ?
C24 C25 C26 K1 104.16(16) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C25 C26 C27 C29 -176.6(6) . . . . ?
C26 C27 C28 C23 0.0 . . . . ?
C28 C23 C24 C25 0.0 . . . . ?
C29 C27 C28 C23 176.5(6) . . . . ?
C30 O2 C41 C40 177.6(9) . . . . ?
C31 O3 C32 C33 -175.2(9) . . . . ?
C32 O3 C31 C30 176.2(9) . . . . ?
C33 O4 C34 C35 -174.8(10) . . . . ?
C34 O4 C33 C32 175.7(10) . . . . ?
C35 O5 C36 C37 -173.6(9) . . . . ?
C36 O5 C35 C34 -177.9(10) . . . . ?
C37 O6 C38 C39 -168.7(9) . . . . ?
C38 O6 C37 C36 176.3(8) . . . . ?
C39 O7 C40 K1 177.5(12) . . . . ?
C39 O7 C40 C41 158.9(11) . . . . ?
C40 O7 C39 C38 -177.6(10) . . . . ?
C41 O2 C30 K1 151.3(10) . . . . ?
C41 O2 C30 C31 172.6(10) . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.629
_oxdiff_exptl_absorpt_empirical_full_min 0.588
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-8
_database_code_depnum_ccdc_archive 'CCDC 2432690'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
Australia
;
_audit_update_record             
;
2025-03-20 deposited with the CCDC.	2025-05-12 downloaded from the CCDC.
;
_audit_creation_date             2025-03-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.06 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C59 H72 Al N2 O2), 5.5(C6 H6), 2(K)'
_chemical_formula_sum            'C151 H177 Al2 K2 N4 O4'
_chemical_formula_weight         2244.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Al K'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   20.4545(3)
_cell_length_b                   14.2108(2)
_cell_length_c                   45.7301(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.745(2)
_cell_angle_gamma                90
_cell_volume                     13200.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17822
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.0310
_cell_measurement_theta_min      3.1270
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.782
_exptl_absorpt_coefficient_mu    1.177
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77158
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4828
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            82810
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.669
_diffrn_reflns_theta_min         3.110
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00  27.00   0.50   15.00    --  -46.57  52.00-157.00  110
  2  ω   -120.00 -32.00   0.50   15.00    --  -46.57 -52.00  57.00  176
  3  ω     52.00  77.00   0.50   15.00    --   46.57  52.00-157.00   50
  4  ω     -7.00  18.00   0.50   15.00    --   46.57 -52.00  57.00   50
  5  ω     31.00  70.00   0.50   60.00    --  104.28 -52.00  57.00   78
  6  ω     92.00 178.00   0.50   60.00    --  104.28  52.00-157.00  172
  7  ω     -6.00  28.00   0.50   15.00    --  -46.57  19.00   0.00   68
  8  ω     -1.00  26.00   0.50   15.00    --  -46.57  19.00 150.00   54
  9  ω    -21.00  17.00   0.50   15.00    --  -46.57  38.00   0.00   76
 10  ω     -7.00  28.00   0.50   15.00    --  -46.57  19.00 -30.00   70
 11  ω     41.00 111.00   0.50   60.00    --  104.28-125.00  90.00  140
 12  ω     33.00  58.00   0.50   60.00    --  104.28 -30.00  60.00   50
 13  ω     29.00  59.00   0.50   60.00    --  104.28 -30.00 -90.00   60
 14  ω     28.00  53.00   0.50   60.00    --  104.28 -30.00 -60.00   50
 15  ω     95.00 176.00   0.50   60.00    --  104.28  45.00 150.00  162
 16  ω     32.00  62.00   0.50   60.00    --  104.28 -61.00 -30.00   60
 17  ω     32.00  57.00   0.50   60.00    --  104.28 -45.00 120.00   50
 18  ω     36.00  66.00   0.50   60.00    --  104.28 -45.00 -90.00   60
 19  ω     28.00  56.00   0.50   60.00    --  104.28 -30.00  90.00   56
 20  ω     28.00  56.00   0.50   60.00    --  104.28 -30.00-120.00   56
 21  ω     33.00  59.00   0.50   60.00    --  104.28 -30.00-150.00   52
 22  ω     39.00  92.00   0.50   60.00    --  104.28 -61.00 120.00  106
 23  ω     37.00  71.00   0.50   60.00    --  104.28 -45.00-150.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0102324000
_diffrn_orient_matrix_UB_12      0.0441660000
_diffrn_orient_matrix_UB_13      0.0298894000
_diffrn_orient_matrix_UB_21      0.0610538000
_diffrn_orient_matrix_UB_22      -0.0527805000
_diffrn_orient_matrix_UB_23      0.0146317000
_diffrn_orient_matrix_UB_31      0.0437845000
_diffrn_orient_matrix_UB_32      0.0838423000
_diffrn_orient_matrix_UB_33      -0.0065190000
_diffrn_oxdiff_ac3_digest_hkl    01e809f63088ba9bef255c7e99d2773c038bfd
_diffrn_oxdiff_digest_hkl        
;
01cd1e009e17ed336d3c5c4b5bca9cc4dab64a
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                19540
_reflns_number_total             26583
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1455
_refine_ls_number_reflns         26583
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0863
_refine_ls_restrained_S_all      1.095
_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)+(0.0953P)²+17.5985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2152
_refine_ls_wR_factor_ref         0.2317
_refine_special_details          ?
_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. Uiso/Uaniso restraints and constraints
C149 \\sim C150 \\sim C151: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
C149 \\sim C150 \\sim C151 \\sim C152 \\sim C153 \\sim C154: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C123 \\sim C122 \\sim C121 \\sim C120 \\sim C119 \\sim C124: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
3. Others
 Fixed Sof: C149(0.5) H149(0.5) C150(0.5) H150(0.5) C151(0.5) H151(0.5)
 C152(0.5) H152(0.5) C153(0.5) H153(0.5) C154(0.5) H154(0.5)
4.a Ternary CH refined with riding coordinates:
 C30(H30), C33(H33), C42(H42), C45(H45), C89(H89), C92(H92), C101(H101),
 C104(H104)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C11(H11), C26(H26), C27(H27), C28(H28), C38(H38),
 C39(H39), C40(H40), C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C55(H55),
  C56(H56), C57(H57), C58(H58), C59(H59), C62(H62), C64(H64), C68(H68),
 C70(H70), C85(H85), C86(H86), C87(H87), C97(H97), C98(H98), C99(H99),
 C108(H108), C109(H109), C110(H110), C111(H111), C112(H112), C114(H114),
 C115(H115), C116(H116), C117(H117), C118(H118), C123(H123), C122(H122),
 C121(H121), C120(H120), C119(H119), C124(H124), C129(H129), C128(H128),
 C127(H127), C126(H126), C125(H125), C130(H130), C136(H136), C135(H135),
 C134(H134), C133(H133), C132(H132), C131(H131), C141(H141), C140(H140),
 C139(H139), C138(H138), C137(H137), C142(H142), C148(H148), C147(H147),
 C146(H146), C145(H145), C144(H144), C143(H143), C149(H149), C150(H150),
 C151(H151), C152(H152), C153(H153), C154(H154)
4.c Fitted hexagon refined as free rotating group:
 C123(C122,C121,C120,C119,C124), C129(C128,C127,C126,C125,C130), C136(C135,
 C134,C133,C132,C131), C141(C140,C139,C138,C137,C142), C148(C147,C146,C145,C144,
 C143), C149(C150,C151,C152,C153,C154)
4.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,
 H76B,H76C), C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C80(H80A,H80B,H80C),
 C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C90(H90A,H90B,H90C), C91(H91A,H91B,
 H91C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C102(H10A,H10B,H10C),
 C103(H10D,H10E,H10F), C105(H10G,H10H,H10I), C106(H10J,H10K,H10L)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 -0.03358(4) 0.70946(6) 0.25232(2) 0.03862(19) Uani 1 1 d . . . . .
K2 K 0.29146(4) 0.73302(6) 0.38022(2) 0.03779(19) Uani 1 1 d . . . . .
Al1 Al 0.05320(5) 0.55421(7) 0.33607(2) 0.0247(2) Uani 1 1 d . . . . .
Al2 Al 0.46591(5) 0.88482(6) 0.34828(2) 0.0243(2) Uani 1 1 d . . . . .
O1 O 0.03942(11) 0.51597(15) 0.37933(5) 0.0254(5) Uani 1 1 d . . . . .
O2 O 0.10873(12) 0.64473(16) 0.35030(5) 0.0308(5) Uani 1 1 d . . . . .
O3 O 0.56521(11) 0.92304(15) 0.35960(5) 0.0261(5) Uani 1 1 d . . . . .
O4 O 0.49064(11) 0.79516(16) 0.32426(5) 0.0295(5) Uani 1 1 d . . . . .
N1 N 0.09030(14) 0.42721(19) 0.34002(6) 0.0270(6) Uani 1 1 d . . . . .
N2 N -0.03624(14) 0.5969(2) 0.33926(6) 0.0280(6) Uani 1 1 d . . . . .
N3 N 0.48421(13) 0.84159(19) 0.38874(6) 0.0264(6) Uani 1 1 d . . . . .
N4 N 0.47074(13) 1.01044(19) 0.33179(6) 0.0266(6) Uani 1 1 d . . . . .
C1 C 0.06317(16) 0.4272(2) 0.38856(7) 0.0259(6) Uani 1 1 d . . . . .
C2 C 0.09303(16) 0.3807(2) 0.36664(7) 0.0260(7) Uani 1 1 d . . . . .
C3 C 0.12025(17) 0.2923(2) 0.37493(8) 0.0295(7) Uani 1 1 d . . . . .
H3 H 0.143638 0.258674 0.361502 0.035 Uiso 1 1 calc R U . . .
C4 C 0.11368(17) 0.2526(2) 0.40248(8) 0.0309(7) Uani 1 1 d . . . . .
C5 C 0.07866(17) 0.3026(3) 0.42229(8) 0.0320(7) Uani 1 1 d . . . . .
H5 H 0.072776 0.275089 0.440734 0.038 Uiso 1 1 calc R U . . .
C6 C 0.05254(16) 0.3914(2) 0.41539(7) 0.0275(7) Uani 1 1 d . . . . .
C7 C 0.01250(17) 0.4529(3) 0.43481(7) 0.0312(7) Uani 1 1 d . . . . .
C8 C -0.03892(17) 0.5061(2) 0.41422(7) 0.0288(7) Uani 1 1 d . . . . .
C9 C -0.10355(17) 0.5284(3) 0.41992(8) 0.0323(7) Uani 1 1 d . . . . .
H9 H -0.118094 0.508950 0.437952 0.039 Uiso 1 1 calc R U . . .
C10 C -0.14601(17) 0.5780(3) 0.39982(8) 0.0329(7) Uani 1 1 d . . . . .
C11 C -0.12517(17) 0.6072(3) 0.37279(8) 0.0316(7) Uani 1 1 d . . . . .
H11 H -0.153982 0.643113 0.359311 0.038 Uiso 1 1 calc R U . . .
C12 C -0.06249(16) 0.5835(2) 0.36581(7) 0.0274(7) Uani 1 1 d . . . . .
C13 C -0.02239(16) 0.5370(2) 0.38767(7) 0.0266(7) Uani 1 1 d . . . . .
C14 C 0.14084(19) 0.1546(3) 0.41107(8) 0.0368(8) Uani 1 1 d . . . . .
C15 C 0.1876(2) 0.1608(3) 0.43989(10) 0.0543(11) Uani 1 1 d . . . . .
H15A H 0.226892 0.196697 0.436490 0.081 Uiso 1 1 calc R U . . .
H15B H 0.200438 0.097297 0.446610 0.081 Uiso 1 1 calc R U . . .
H15C H 0.165136 0.192492 0.454937 0.081 Uiso 1 1 calc R U . . .
C16 C 0.1789(2) 0.1107(3) 0.38765(10) 0.0516(11) Uani 1 1 d . . . . .
H16A H 0.149128 0.101420 0.369459 0.077 Uiso 1 1 calc R U . . .
H16B H 0.196917 0.049801 0.394702 0.077 Uiso 1 1 calc R U . . .
H16C H 0.214909 0.152579 0.383785 0.077 Uiso 1 1 calc R U . . .
C17 C 0.0836(3) 0.0881(3) 0.41594(14) 0.0631(13) Uani 1 1 d . . . . .
H17A H 0.061498 0.111174 0.432428 0.095 Uiso 1 1 calc R U . . .
H17B H 0.100823 0.024755 0.420411 0.095 Uiso 1 1 calc R U . . .
H17C H 0.052087 0.086202 0.398067 0.095 Uiso 1 1 calc R U . . .
C18 C -0.01867(19) 0.3927(3) 0.45713(8) 0.0387(8) Uani 1 1 d . . . . .
H18A H -0.048542 0.346694 0.446696 0.058 Uiso 1 1 calc R U . . .
H18B H -0.043421 0.433217 0.469248 0.058 Uiso 1 1 calc R U . . .
H18C H 0.015948 0.359658 0.469778 0.058 Uiso 1 1 calc R U . . .
C19 C 0.05899(19) 0.5246(3) 0.45162(9) 0.0396(8) Uani 1 1 d . . . . .
H19A H 0.094394 0.491258 0.463690 0.059 Uiso 1 1 calc R U . . .
H19B H 0.034243 0.562941 0.464346 0.059 Uiso 1 1 calc R U . . .
H19C H 0.077948 0.565457 0.437535 0.059 Uiso 1 1 calc R U . . .
C20 C -0.21636(19) 0.6040(3) 0.40587(9) 0.0447(10) Uani 1 1 d . . . . .
C21 C -0.2664(2) 0.5675(6) 0.38083(13) 0.094(2) Uani 1 1 d . . . . .
H21A H -0.262969 0.498890 0.379591 0.141 Uiso 1 1 calc R U . . .
H21B H -0.257221 0.595647 0.362171 0.141 Uiso 1 1 calc R U . . .
H21C H -0.310947 0.584755 0.384719 0.141 Uiso 1 1 calc R U . . .
C22 C -0.2342(2) 0.5617(3) 0.43449(11) 0.0532(11) Uani 1 1 d . . . . .
H22A H -0.204587 0.586617 0.451080 0.080 Uiso 1 1 calc R U . . .
H22B H -0.229776 0.493044 0.433822 0.080 Uiso 1 1 calc R U . . .
H22C H -0.279756 0.578072 0.436994 0.080 Uiso 1 1 calc R U . . .
C23 C -0.2217(3) 0.7107(4) 0.40814(15) 0.0783(19) Uani 1 1 d . . . . .
H23A H -0.266536 0.727741 0.411666 0.117 Uiso 1 1 calc R U . . .
H23B H -0.211630 0.739506 0.389722 0.117 Uiso 1 1 calc R U . . .
H23C H -0.190395 0.733356 0.424483 0.117 Uiso 1 1 calc R U . . .
C24 C 0.11400(18) 0.3772(2) 0.31604(7) 0.0302(7) Uani 1 1 d . . . . .
C25 C 0.17328(18) 0.4058(3) 0.30591(8) 0.0346(8) Uani 1 1 d . . . . .
C26 C 0.1914(2) 0.3648(3) 0.28034(9) 0.0414(9) Uani 1 1 d . . . . .
H26 H 0.230883 0.384649 0.273119 0.050 Uiso 1 1 calc R U . . .
C27 C 0.1538(2) 0.2968(3) 0.26543(9) 0.0503(11) Uani 1 1 d . . . . .
H27 H 0.166116 0.271912 0.247585 0.060 Uiso 1 1 calc R U . . .
C28 C 0.0978(2) 0.2641(3) 0.27641(9) 0.0444(10) Uani 1 1 d . . . . .
H28 H 0.072991 0.214696 0.266485 0.053 Uiso 1 1 calc R U . . .
C29 C 0.0770(2) 0.3030(3) 0.30195(8) 0.0361(8) Uani 1 1 d . . . . .
C30 C 0.0149(2) 0.2629(3) 0.31270(9) 0.0437(9) Uani 1 1 d . . . . .
H30 H 0.005168 0.300795 0.330102 0.052 Uiso 1 1 calc R U . . .
C31 C -0.0444(2) 0.2693(3) 0.28944(12) 0.0573(12) Uani 1 1 d . . . . .
H31A H -0.037881 0.227750 0.272927 0.086 Uiso 1 1 calc R U . . .
H31B H -0.049633 0.334274 0.282391 0.086 Uiso 1 1 calc R U . . .
H31C H -0.084035 0.249909 0.298015 0.086 Uiso 1 1 calc R U . . .
C32 C 0.0241(3) 0.1600(3) 0.32260(11) 0.0570(12) Uani 1 1 d . . . . .
H32A H -0.017769 0.135115 0.327682 0.085 Uiso 1 1 calc R U . . .
H32B H 0.057307 0.156631 0.339865 0.085 Uiso 1 1 calc R U . . .
H32C H 0.038717 0.122619 0.306565 0.085 Uiso 1 1 calc R U . . .
C33 C 0.21800(18) 0.4783(3) 0.32285(9) 0.0386(8) Uani 1 1 d . . . . .
H33 H 0.189296 0.529518 0.329262 0.046 Uiso 1 1 calc R U . . .
C34 C 0.2548(2) 0.4343(3) 0.35064(10) 0.0446(9) Uani 1 1 d . . . . .
H34A H 0.223051 0.405822 0.362469 0.067 Uiso 1 1 calc R U . . .
H34B H 0.279889 0.483101 0.362209 0.067 Uiso 1 1 calc R U . . .
H34C H 0.285008 0.385765 0.345026 0.067 Uiso 1 1 calc R U . . .
C35 C 0.2676(2) 0.5239(3) 0.30450(12) 0.0544(11) Uani 1 1 d . . . . .
H35A H 0.298618 0.476137 0.299152 0.082 Uiso 1 1 calc R U . . .
H35B H 0.291732 0.573614 0.316045 0.082 Uiso 1 1 calc R U . . .
H35C H 0.244062 0.551124 0.286569 0.082 Uiso 1 1 calc R U . . .
C36 C -0.07663(16) 0.6537(2) 0.31835(7) 0.0286(7) Uani 1 1 d . . . . .
C37 C -0.12378(17) 0.6117(3) 0.29722(8) 0.0338(8) Uani 1 1 d . . . . .
C38 C -0.16560(18) 0.6695(3) 0.27878(8) 0.0405(9) Uani 1 1 d . . . . .
H38 H -0.197121 0.641319 0.264516 0.049 Uiso 1 1 calc R U . . .
C39 C -0.1625(2) 0.7665(3) 0.28068(9) 0.0454(10) Uani 1 1 d . . . . .
H39 H -0.192254 0.804410 0.268241 0.055 Uiso 1 1 calc R U . . .
C40 C -0.1161(2) 0.8073(3) 0.30068(9) 0.0427(9) Uani 1 1 d . . . . .
H40 H -0.113672 0.873970 0.301747 0.051 Uiso 1 1 calc R U . . .
C41 C -0.07187(19) 0.7536(3) 0.31970(8) 0.0356(8) Uani 1 1 d . . . . .
C42 C -0.0223(2) 0.8045(3) 0.34115(9) 0.0434(9) Uani 1 1 d . . . . .
H42 H 0.006520 0.756109 0.352096 0.052 Uiso 1 1 calc R U . . .
C43 C -0.0558(3) 0.8599(4) 0.36343(12) 0.0716(15) Uani 1 1 d . . . . .
H43A H -0.022500 0.890905 0.377309 0.107 Uiso 1 1 calc R U . . .
H43B H -0.082062 0.817193 0.374186 0.107 Uiso 1 1 calc R U . . .
H43C H -0.084695 0.907544 0.353192 0.107 Uiso 1 1 calc R U . . .
C44 C 0.0216(3) 0.8685(3) 0.32487(12) 0.0590(12) Uani 1 1 d . . . . .
H44A H -0.006042 0.909925 0.311476 0.088 Uiso 1 1 calc R U . . .
H44B H 0.049322 0.829853 0.313532 0.088 Uiso 1 1 calc R U . . .
H44C H 0.049566 0.906563 0.339165 0.088 Uiso 1 1 calc R U . . .
C45 C -0.13124(19) 0.5055(3) 0.29466(9) 0.0395(9) Uani 1 1 d . . . . .
H45 H -0.089102 0.476313 0.303610 0.047 Uiso 1 1 calc R U . . .
C46 C -0.1446(2) 0.4714(3) 0.26247(9) 0.0497(10) Uani 1 1 d . . . . .
H46A H -0.147626 0.402556 0.262123 0.074 Uiso 1 1 calc R U . . .
H46B H -0.108495 0.491505 0.251589 0.074 Uiso 1 1 calc R U . . .
H46C H -0.186056 0.498376 0.253275 0.074 Uiso 1 1 calc R U . . .
C47 C -0.1865(2) 0.4703(4) 0.31181(11) 0.0542(11) Uani 1 1 d . . . . .
H47A H -0.228344 0.498970 0.303687 0.081 Uiso 1 1 calc R U . . .
H47B H -0.176696 0.487689 0.332593 0.081 Uiso 1 1 calc R U . . .
H47C H -0.189929 0.401669 0.310091 0.081 Uiso 1 1 calc R U . . .
C48 C 0.06141(16) 0.5752(2) 0.29273(7) 0.0274(7) Uani 1 1 d . . . . .
C49 C 0.03355(17) 0.5160(2) 0.27002(8) 0.0317(7) Uani 1 1 d . . . . .
H49 H 0.004358 0.467842 0.274754 0.038 Uiso 1 1 calc R U . . .
C50 C 0.04642(18) 0.5242(3) 0.24108(8) 0.0361(8) Uani 1 1 d . . . . .
H50 H 0.026310 0.482219 0.226562 0.043 Uiso 1 1 calc R U . . .
C51 C 0.08844(19) 0.5934(3) 0.23333(8) 0.0382(8) Uani 1 1 d . . . . .
H51 H 0.097401 0.599336 0.213500 0.046 Uiso 1 1 calc R U . . .
C52 C 0.11745(18) 0.6541(3) 0.25476(9) 0.0371(8) Uani 1 1 d . . . . .
H52 H 0.146417 0.702028 0.249642 0.044 Uiso 1 1 calc R U . . .
C53 C 0.10412(18) 0.6448(2) 0.28381(8) 0.0322(7) Uani 1 1 d . . . . .
H53 H 0.124580 0.687054 0.298178 0.039 Uiso 1 1 calc R U . . .
C54 C 0.13832(16) 0.6710(2) 0.37659(7) 0.0282(7) Uani 1 1 d . . . . .
C55 C 0.13739(19) 0.7661(3) 0.38494(9) 0.0391(8) Uani 1 1 d . . . . .
H55 H 0.115849 0.810947 0.371740 0.047 Uiso 1 1 calc R U . . .
C56 C 0.1673(2) 0.7952(3) 0.41201(10) 0.0467(10) Uani 1 1 d . . . . .
H56 H 0.165236 0.859639 0.417344 0.056 Uiso 1 1 calc R U . . .
C57 C 0.2000(2) 0.7324(4) 0.43146(9) 0.0484(10) Uani 1 1 d . . . . .
H57 H 0.220067 0.752777 0.450188 0.058 Uiso 1 1 calc R U . . .
C58 C 0.2032(2) 0.6383(3) 0.42308(9) 0.0462(10) Uani 1 1 d . . . . .
H58 H 0.226209 0.594274 0.436136 0.055 Uiso 1 1 calc R U . . .
C59 C 0.17339(18) 0.6084(3) 0.39609(8) 0.0368(8) Uani 1 1 d . . . . .
H59 H 0.176733 0.544220 0.390658 0.044 Uiso 1 1 calc R U . . .
C60 C 0.59130(16) 0.9021(2) 0.38827(7) 0.0265(7) Uani 1 1 d . . . . .
C61 C 0.54680(17) 0.8551(2) 0.40374(7) 0.0272(7) Uani 1 1 d . . . . .
C62 C 0.57007(17) 0.8318(2) 0.43285(7) 0.0295(7) Uani 1 1 d . . . . .
H62 H 0.542916 0.795910 0.444142 0.035 Uiso 1 1 calc R U . . .
C63 C 0.63202(18) 0.8600(2) 0.44562(7) 0.0306(7) Uani 1 1 d . . . . .
C64 C 0.67452(17) 0.9090(2) 0.42869(7) 0.0289(7) Uani 1 1 d . . . . .
H64 H 0.717581 0.925726 0.437167 0.035 Uiso 1 1 calc R U . . .
C65 C 0.65316(17) 0.9327(2) 0.39951(8) 0.0288(7) Uani 1 1 d . . . . .
C66 C 0.69352(17) 0.9890(3) 0.37904(8) 0.0320(7) Uani 1 1 d . . . . .
C67 C 0.64453(17) 1.0477(2) 0.35835(7) 0.0300(7) Uani 1 1 d . . . . .
C68 C 0.65697(18) 1.1375(3) 0.34721(8) 0.0333(8) Uani 1 1 d . . . . .
H68 H 0.698781 1.166013 0.352238 0.040 Uiso 1 1 calc R U . . .
C69 C 0.60808(18) 1.1854(2) 0.32872(8) 0.0322(7) Uani 1 1 d . . . . .
C70 C 0.54564(18) 1.1452(2) 0.32231(8) 0.0315(7) Uani 1 1 d . . . . .
H70 H 0.512742 1.178237 0.309966 0.038 Uiso 1 1 calc R U . . .
C71 C 0.53045(16) 1.0570(2) 0.33377(7) 0.0271(7) Uani 1 1 d . . . . .
C72 C 0.58330(16) 1.0111(2) 0.35005(7) 0.0264(7) Uani 1 1 d . . . . .
C73 C 0.65613(19) 0.8391(3) 0.47815(8) 0.0352(8) Uani 1 1 d . . . . .
C74 C 0.6019(3) 0.7974(4) 0.49450(10) 0.0623(13) Uani 1 1 d . . . . .
H74A H 0.619170 0.786178 0.515104 0.093 Uiso 1 1 calc R U . . .
H74B H 0.586830 0.737853 0.485249 0.093 Uiso 1 1 calc R U . . .
H74C H 0.564905 0.841586 0.493620 0.093 Uiso 1 1 calc R U . . .
C75 C 0.6785(3) 0.9314(3) 0.49371(10) 0.0575(12) Uani 1 1 d . . . . .
H75A H 0.643877 0.978937 0.489789 0.086 Uiso 1 1 calc R U . . .
H75B H 0.718821 0.953770 0.486290 0.086 Uiso 1 1 calc R U . . .
H75C H 0.687201 0.920504 0.514969 0.086 Uiso 1 1 calc R U . . .
C76 C 0.7140(3) 0.7728(4) 0.48024(10) 0.0660(15) Uani 1 1 d . . . . .
H76A H 0.750280 0.802276 0.471419 0.099 Uiso 1 1 calc R U . . .
H76B H 0.701032 0.714420 0.469693 0.099 Uiso 1 1 calc R U . . .
H76C H 0.728233 0.758471 0.500976 0.099 Uiso 1 1 calc R U . . .
C77 C 0.74476(19) 1.0507(3) 0.39634(9) 0.0460(10) Uani 1 1 d . . . . .
H77A H 0.722879 1.095652 0.408204 0.069 Uiso 1 1 calc R U . . .
H77B H 0.769620 1.084941 0.382686 0.069 Uiso 1 1 calc R U . . .
H77C H 0.774911 1.011253 0.409323 0.069 Uiso 1 1 calc R U . . .
C78 C 0.72863(19) 0.9193(3) 0.36016(9) 0.0431(9) Uani 1 1 d . . . . .
H78A H 0.762274 0.884532 0.372834 0.065 Uiso 1 1 calc R U . . .
H78B H 0.749499 0.954213 0.345263 0.065 Uiso 1 1 calc R U . . .
H78C H 0.696382 0.875070 0.350416 0.065 Uiso 1 1 calc R U . . .
C79 C 0.6244(2) 1.2832(3) 0.31695(9) 0.0412(9) Uani 1 1 d . . . . .
C80 C 0.6432(3) 1.3498(3) 0.34281(12) 0.0670(15) Uani 1 1 d . . . . .
H80A H 0.605922 1.356489 0.354280 0.100 Uiso 1 1 calc R U . . .
H80B H 0.654685 1.411548 0.335330 0.100 Uiso 1 1 calc R U . . .
H80C H 0.681109 1.324114 0.355390 0.100 Uiso 1 1 calc R U . . .
C81 C 0.5666(2) 1.3266(3) 0.29723(10) 0.0474(10) Uani 1 1 d . . . . .
H81A H 0.555349 1.286656 0.279911 0.071 Uiso 1 1 calc R U . . .
H81B H 0.578864 1.389442 0.290909 0.071 Uiso 1 1 calc R U . . .
H81C H 0.528418 1.331658 0.308261 0.071 Uiso 1 1 calc R U . . .
C82 C 0.6821(2) 1.2740(3) 0.29863(13) 0.0615(14) Uani 1 1 d . . . . .
H82A H 0.719618 1.245093 0.310617 0.092 Uiso 1 1 calc R U . . .
H82B H 0.694608 1.336565 0.292178 0.092 Uiso 1 1 calc R U . . .
H82C H 0.668915 1.234552 0.281369 0.092 Uiso 1 1 calc R U . . .
C83 C 0.44259(16) 0.7871(2) 0.40531(7) 0.0277(7) Uani 1 1 d . . . . .
C84 C 0.44369(17) 0.6872(2) 0.40350(8) 0.0309(7) Uani 1 1 d . . . . .
C85 C 0.40923(19) 0.6346(3) 0.42237(9) 0.0384(8) Uani 1 1 d . . . . .
H85 H 0.409675 0.567912 0.421165 0.046 Uiso 1 1 calc R U . . .
C86 C 0.37450(19) 0.6776(3) 0.44274(9) 0.0416(9) Uani 1 1 d . . . . .
H86 H 0.352346 0.640446 0.455772 0.050 Uiso 1 1 calc R U . . .
C87 C 0.37188(19) 0.7746(3) 0.44422(8) 0.0395(8) Uani 1 1 d . . . . .
H87 H 0.347413 0.803661 0.458168 0.047 Uiso 1 1 calc R U . . .
C88 C 0.40487(17) 0.8311(3) 0.42538(8) 0.0326(7) Uani 1 1 d . . . . .
C89 C 0.39946(19) 0.9371(3) 0.42770(8) 0.0376(8) Uani 1 1 d . . . . .
H89 H 0.413469 0.964949 0.409345 0.045 Uiso 1 1 calc R U . . .
C90 C 0.3285(2) 0.9687(3) 0.42985(9) 0.0449(9) Uani 1 1 d . . . . .
H90A H 0.299634 0.944213 0.412955 0.067 Uiso 1 1 calc R U . . .
H90B H 0.326512 1.037597 0.429859 0.067 Uiso 1 1 calc R U . . .
H90C H 0.314139 0.944495 0.448114 0.067 Uiso 1 1 calc R U . . .
C91 C 0.4451(2) 0.9764(3) 0.45396(11) 0.0529(11) Uani 1 1 d . . . . .
H91A H 0.435032 0.945922 0.472133 0.079 Uiso 1 1 calc R U . . .
H91B H 0.438280 1.044430 0.455407 0.079 Uiso 1 1 calc R U . . .
H91C H 0.491015 0.963928 0.451096 0.079 Uiso 1 1 calc R U . . .
C92 C 0.48334(19) 0.6351(3) 0.38250(9) 0.0370(8) Uani 1 1 d . . . . .
H92 H 0.501337 0.682791 0.369498 0.044 Uiso 1 1 calc R U . . .
C93 C 0.4403(2) 0.5671(3) 0.36288(11) 0.0557(11) Uani 1 1 d . . . . .
H93A H 0.467622 0.532828 0.350215 0.084 Uiso 1 1 calc R U . . .
H93B H 0.406277 0.602514 0.350629 0.084 Uiso 1 1 calc R U . . .
H93C H 0.419463 0.522339 0.375189 0.084 Uiso 1 1 calc R U . . .
C94 C 0.5412(2) 0.5837(4) 0.39928(13) 0.0635(13) Uani 1 1 d . . . . .
H94A H 0.524843 0.534324 0.411480 0.095 Uiso 1 1 calc R U . . .
H94B H 0.567925 0.628422 0.411900 0.095 Uiso 1 1 calc R U . . .
H94C H 0.568226 0.555351 0.385288 0.095 Uiso 1 1 calc R U . . .
C95 C 0.41453(16) 1.0619(2) 0.31871(8) 0.0289(7) Uani 1 1 d . . . . .
C96 C 0.38813(18) 1.1364(2) 0.33396(9) 0.0357(8) Uani 1 1 d . . . . .
C97 C 0.3287(2) 1.1765(3) 0.32167(11) 0.0465(10) Uani 1 1 d . . . . .
H97 H 0.309729 1.226111 0.331794 0.056 Uiso 1 1 calc R U . . .
C98 C 0.2972(2) 1.1456(3) 0.29523(11) 0.0518(11) Uani 1 1 d . . . . .
H98 H 0.256037 1.172076 0.287655 0.062 Uiso 1 1 calc R U . . .
C99 C 0.3249(2) 1.0765(3) 0.27971(10) 0.0476(10) Uani 1 1 d . . . . .
H99 H 0.303267 1.057344 0.261154 0.057 Uiso 1 1 calc R U . . .
C100 C 0.38400(18) 1.0341(3) 0.29059(8) 0.0357(8) Uani 1 1 d . . . . .
C101 C 0.4155(2) 0.9604(3) 0.27268(8) 0.0414(9) Uani 1 1 d . . . . .
H101 H 0.432010 0.908637 0.286439 0.050 Uiso 1 1 calc R U . . .
C102 C 0.4747(2) 1.0006(3) 0.25943(9) 0.0495(10) Uani 1 1 d . . . . .
H10A H 0.460365 1.053345 0.246412 0.074 Uiso 1 1 calc R U . . .
H10B H 0.494151 0.951612 0.248107 0.074 Uiso 1 1 calc R U . . .
H10C H 0.507509 1.022789 0.275270 0.074 Uiso 1 1 calc R U . . .
C103 C 0.3681(3) 0.9166(3) 0.24820(11) 0.0608(13) Uani 1 1 d . . . . .
H10D H 0.330375 0.889578 0.256619 0.091 Uiso 1 1 calc R U . . .
H10E H 0.390760 0.866929 0.238445 0.091 Uiso 1 1 calc R U . . .
H10F H 0.352642 0.965116 0.233793 0.091 Uiso 1 1 calc R U . . .
C104 C 0.4205(2) 1.1739(3) 0.36371(10) 0.0461(10) Uani 1 1 d . . . . .
H104 H 0.460233 1.134713 0.370023 0.055 Uiso 1 1 calc R U . . .
C105 C 0.3749(3) 1.1686(3) 0.38752(12) 0.0635(14) Uani 1 1 d . . . . .
H10G H 0.399915 1.181436 0.406716 0.095 Uiso 1 1 calc R U . . .
H10H H 0.355518 1.105565 0.387654 0.095 Uiso 1 1 calc R U . . .
H10I H 0.339766 1.215407 0.383572 0.095 Uiso 1 1 calc R U . . .
C106 C 0.4427(3) 1.2764(3) 0.36123(12) 0.0590(12) Uani 1 1 d . . . . .
H10J H 0.404014 1.316740 0.356523 0.089 Uiso 1 1 calc R U . . .
H10K H 0.471398 1.281575 0.345593 0.089 Uiso 1 1 calc R U . . .
H10L H 0.466813 1.296378 0.379984 0.089 Uiso 1 1 calc R U . . .
C107 C 0.36785(16) 0.8635(2) 0.33965(7) 0.0276(7) Uani 1 1 d . . . . .
C108 C 0.32029(18) 0.9239(2) 0.35004(8) 0.0317(7) Uani 1 1 d . . . . .
H108 H 0.335235 0.972870 0.363325 0.038 Uiso 1 1 calc R U . . .
C109 C 0.25313(18) 0.9151(3) 0.34176(9) 0.0375(8) Uani 1 1 d . . . . .
H109 H 0.223227 0.957121 0.349382 0.045 Uiso 1 1 calc R U . . .
C110 C 0.23002(18) 0.8452(3) 0.32244(9) 0.0369(8) Uani 1 1 d . . . . .
H110 H 0.184077 0.839119 0.316624 0.044 Uiso 1 1 calc R U . . .
C111 C 0.27356(19) 0.7836(3) 0.31148(8) 0.0379(8) Uani 1 1 d . . . . .
H111 H 0.257814 0.734974 0.298222 0.045 Uiso 1 1 calc R U . . .
C112 C 0.34135(17) 0.7939(2) 0.32021(8) 0.0317(7) Uani 1 1 d . . . . .
H112 H 0.370710 0.751228 0.312482 0.038 Uiso 1 1 calc R U . . .
C113 C 0.54682(17) 0.7657(2) 0.31546(7) 0.0296(7) Uani 1 1 d . . . . .
C114 C 0.56271(19) 0.6695(3) 0.31678(8) 0.0359(8) Uani 1 1 d . . . . .
H114 H 0.532650 0.625930 0.323578 0.043 Uiso 1 1 calc R U . . .
C115 C 0.6217(2) 0.6370(3) 0.30829(9) 0.0464(10) Uani 1 1 d . . . . .
H115 H 0.632198 0.571938 0.309822 0.056 Uiso 1 1 calc R U . . .
C116 C 0.6649(2) 0.6985(4) 0.29773(10) 0.0535(12) Uani 1 1 d . . . . .
H116 H 0.705219 0.676243 0.291880 0.064 Uiso 1 1 calc R U . . .
C117 C 0.6496(2) 0.7925(4) 0.29564(9) 0.0499(11) Uani 1 1 d . . . . .
H117 H 0.679741 0.835000 0.288362 0.060 Uiso 1 1 calc R U . . .
C118 C 0.5910(2) 0.8266(3) 0.30395(9) 0.0417(9) Uani 1 1 d . . . . .
H118 H 0.580869 0.891702 0.301826 0.050 Uiso 1 1 calc R U . . .
C123 C 0.9686(3) 0.8926(4) 0.44574(11) 0.1218(19) Uani 1 1 d G U . . .
H123 H 0.989029 0.926453 0.431364 0.146 Uiso 1 1 calc R U . . .
C122 C 0.9411(3) 0.9409(3) 0.46774(12) 0.1241(19) Uani 1 1 d G U . . .
H122 H 0.942695 1.007683 0.468396 0.149 Uiso 1 1 calc R U . . .
C121 C 0.9111(3) 0.8914(3) 0.48877(10) 0.1153(18) Uani 1 1 d G U . . .
H121 H 0.892325 0.924414 0.503805 0.138 Uiso 1 1 calc R U . . .
C120 C 0.9087(3) 0.7937(3) 0.48781(10) 0.1033(17) Uani 1 1 d G U . . .
H120 H 0.888288 0.759915 0.502181 0.124 Uiso 1 1 calc R U . . .
C119 C 0.9363(3) 0.7455(3) 0.46581(11) 0.0982(17) Uani 1 1 d G U . . .
H119 H 0.934621 0.678684 0.465150 0.118 Uiso 1 1 calc R U . . .
C124 C 0.9662(3) 0.7949(4) 0.44478(10) 0.1090(18) Uani 1 1 d G U . . .
H124 H 0.984992 0.761951 0.429741 0.131 Uiso 1 1 calc R U . . .
C129 C 0.24208(17) 0.7233(3) 0.51570(8) 0.0846(19) Uani 1 1 d G . . . .
H129 H 0.279130 0.686372 0.523063 0.101 Uiso 1 1 calc R U . . .
C128 C 0.24914(15) 0.8195(3) 0.51153(9) 0.0785(17) Uani 1 1 d G . . . .
H128 H 0.291003 0.848302 0.516046 0.094 Uiso 1 1 calc R U . . .
C127 C 0.1949(2) 0.8734(2) 0.50076(9) 0.0797(17) Uani 1 1 d G . . . .
H127 H 0.199751 0.939176 0.497914 0.096 Uiso 1 1 calc R U . . .
C126 C 0.13367(16) 0.8312(2) 0.49416(9) 0.0693(14) Uani 1 1 d G . . . .
H126 H 0.096626 0.868122 0.486800 0.083 Uiso 1 1 calc R U . . .
C125 C 0.12662(16) 0.7350(3) 0.49833(8) 0.0648(14) Uani 1 1 d G . . . .
H125 H 0.084751 0.706193 0.493817 0.078 Uiso 1 1 calc R U . . .
C130 C 0.1808(2) 0.6811(2) 0.50910(8) 0.0751(16) Uani 1 1 d G . . . .
H130 H 0.176002 0.615316 0.511949 0.090 Uiso 1 1 calc R U . . .
C136 C 0.3816(2) 0.4394(3) 0.47537(16) 0.112(3) Uani 1 1 d G . . . .
H136 H 0.424577 0.451426 0.484903 0.135 Uiso 1 1 calc R U . . .
C135 C 0.3735(3) 0.3966(3) 0.44785(16) 0.109(3) Uani 1 1 d G . . . .
H135 H 0.410939 0.379355 0.438579 0.131 Uiso 1 1 calc R U . . .
C134 C 0.3106(4) 0.3789(3) 0.43390(9) 0.097(2) Uani 1 1 d G . . . .
H134 H 0.305063 0.349638 0.415093 0.117 Uiso 1 1 calc R U . . .
C133 C 0.2558(2) 0.4041(3) 0.44747(12) 0.094(2) Uani 1 1 d G . . . .
H133 H 0.212822 0.391991 0.437931 0.113 Uiso 1 1 calc R U . . .
C132 C 0.2639(3) 0.4469(3) 0.47498(12) 0.088(2) Uani 1 1 d G . . . .
H132 H 0.226458 0.464061 0.484255 0.106 Uiso 1 1 calc R U . . .
C131 C 0.3268(3) 0.4645(3) 0.48893(9) 0.098(2) Uani 1 1 d G . . . .
H131 H 0.332335 0.493779 0.507741 0.118 Uiso 1 1 calc R U . . .
C141 C 0.09185(18) 0.8146(3) 0.58932(9) 0.0854(19) Uani 1 1 d G . . . .
H141 H 0.065550 0.862449 0.579359 0.103 Uiso 1 1 calc R U . . .
C140 C 0.07234(16) 0.7728(4) 0.61437(9) 0.090(2) Uani 1 1 d G . . . .
H140 H 0.032696 0.792074 0.621532 0.108 Uiso 1 1 calc R U . . .
C139 C 0.1108(2) 0.7027(3) 0.62894(8) 0.090(2) Uani 1 1 d G . . . .
H139 H 0.097481 0.674105 0.646062 0.108 Uiso 1 1 calc R U . . .
C138 C 0.16882(19) 0.6744(3) 0.61846(9) 0.0844(18) Uani 1 1 d G . . . .
H138 H 0.195121 0.626512 0.628419 0.101 Uiso 1 1 calc R U . . .
C137 C 0.18834(16) 0.7162(3) 0.59341(9) 0.0735(16) Uani 1 1 d G . . . .
H137 H 0.227976 0.696886 0.586247 0.088 Uiso 1 1 calc R U . . .
C142 C 0.14985(19) 0.7863(3) 0.57884(7) 0.0694(15) Uani 1 1 d G . . . .
H142 H 0.163192 0.814855 0.561717 0.083 Uiso 1 1 calc R U . . .
C148 C 0.5965(2) 0.2282(3) 0.41708(7) 0.0811(18) Uani 1 1 d G . . . .
H148 H 0.609347 0.210791 0.398521 0.097 Uiso 1 1 calc R U . . .
C147 C 0.5950(2) 0.3226(3) 0.42496(9) 0.0870(19) Uani 1 1 d G . . . .
H147 H 0.606829 0.369655 0.411803 0.104 Uiso 1 1 calc R U . . .
C146 C 0.5762(2) 0.3481(2) 0.45211(9) 0.0863(19) Uani 1 1 d G . . . .
H146 H 0.575202 0.412556 0.457504 0.104 Uiso 1 1 calc R U . . .
C145 C 0.5589(2) 0.2792(3) 0.47137(7) 0.0858(19) Uani 1 1 d G . . . .
H145 H 0.546092 0.296594 0.489924 0.103 Uiso 1 1 calc R U . . .
C144 C 0.5604(2) 0.1848(3) 0.46348(8) 0.0811(17) Uani 1 1 d G . . . .
H144 H 0.548609 0.137730 0.476643 0.097 Uiso 1 1 calc R U . . .
C143 C 0.5792(2) 0.1593(2) 0.43633(9) 0.0793(16) Uani 1 1 d G . . . .
H143 H 0.580236 0.094827 0.430942 0.095 Uiso 1 1 calc R U . . .
C149 C 0.7990(4) 0.0208(7) 0.2516(3) 0.101(3) Uani 0.5 1 d G U P A -1
H149 H 0.845262 0.012383 0.255423 0.122 Uiso 0.5 1 calc R U P A -1
C150 C 0.7699(6) 0.0346(7) 0.2228(3) 0.097(3) Uani 0.5 1 d G U P A -1
H150 H 0.796318 0.035634 0.207098 0.117 Uiso 0.5 1 calc R U P A -1
C151 C 0.7022(6) 0.0468(7) 0.2172(2) 0.100(3) Uani 0.5 1 d G U P A -1
H151 H 0.682307 0.056273 0.197571 0.120 Uiso 0.5 1 calc R U P A -1
C152 C 0.6635(5) 0.0453(7) 0.2402(3) 0.102(3) Uani 0.5 1 d G U P A -1
H152 H 0.617240 0.053661 0.236371 0.123 Uiso 0.5 1 calc R U P A -1
C153 C 0.6926(6) 0.0315(8) 0.2689(3) 0.102(4) Uani 0.5 1 d G U P A -1
H153 H 0.666183 0.030411 0.284696 0.122 Uiso 0.5 1 calc R U P A -1
C154 C 0.7603(6) 0.0192(7) 0.2746(2) 0.103(3) Uani 0.5 1 d G U P A -1
H154 H 0.780194 0.009772 0.294223 0.123 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C37 3.231(4) . ?
K1 C38 3.138(4) . ?
K1 C39 3.177(4) . ?
K1 C48 3.160(3) . ?
K1 C49 3.136(4) . ?
K1 C50 3.173(4) . ?
K1 C51 3.196(4) . ?
K1 C52 3.177(4) . ?
K1 C53 3.146(4) . ?
K1 C113 3.182(3) 2 ?
K1 C114 3.197(4) 2 ?
K1 C118 3.173(4) 2 ?
K2 C55 3.218(4) . ?
K2 C56 3.196(4) . ?
K2 C57 3.165(4) . ?
K2 C58 3.121(4) . ?
K2 C59 3.147(4) . ?
K2 C85 3.222(4) . ?
K2 C107 3.163(3) . ?
K2 C108 3.131(4) . ?
K2 C109 3.175(4) . ?
K2 C110 3.212(4) . ?
K2 C111 3.203(4) . ?
K2 C112 3.159(4) . ?
Al1 O1 2.102(2) . ?
Al1 O2 1.787(3) . ?
Al1 N1 1.958(3) . ?
Al1 N2 1.949(3) . ?
Al1 C48 2.031(3) . ?
Al2 O3 2.107(2) . ?
Al2 O4 1.794(2) . ?
Al2 N3 1.944(3) . ?
Al2 N4 1.945(3) . ?
Al2 C107 2.021(3) . ?
O1 C1 1.399(4) . ?
O1 C13 1.395(4) . ?
O2 C54 1.334(4) . ?
O3 C60 1.388(4) . ?
O3 C72 1.390(4) . ?
O4 C113 1.329(4) . ?
N1 C2 1.381(4) . ?
N1 C24 1.438(4) . ?
N2 C12 1.397(4) . ?
N2 C36 1.436(4) . ?
N3 C61 1.393(4) . ?
N3 C83 1.431(4) . ?
N4 C71 1.382(4) . ?
N4 C95 1.433(4) . ?
C1 C2 1.400(5) . ?
C1 C6 1.369(5) . ?
C2 C3 1.408(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(5) . ?
C4 C5 1.411(5) . ?
C4 C14 1.533(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(5) . ?
C6 C7 1.546(5) . ?
C7 C8 1.527(5) . ?
C7 C18 1.527(5) . ?
C7 C19 1.537(5) . ?
C8 C9 1.413(5) . ?
C8 C13 1.370(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(5) . ?
C10 C11 1.416(5) . ?
C10 C20 1.542(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.398(5) . ?
C12 C13 1.385(5) . ?
C14 C15 1.537(6) . ?
C14 C16 1.529(6) . ?
C14 C17 1.541(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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 1.533(7) . ?
C20 C22 1.523(6) . ?
C20 C23 1.525(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.408(5) . ?
C24 C29 1.408(5) . ?
C25 C26 1.395(5) . ?
C25 C33 1.527(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.367(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.402(5) . ?
C29 C30 1.526(6) . ?
C30 H30 1.0000 . ?
C30 C31 1.520(6) . ?
C30 C32 1.536(6) . ?
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 1.533(6) . ?
C33 C35 1.534(6) . ?
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 C37 1.414(5) . ?
C36 C41 1.424(5) . ?
C37 C38 1.395(5) . ?
C37 C45 1.520(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.383(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.367(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.404(5) . ?
C41 C42 1.510(6) . ?
C42 H42 1.0000 . ?
C42 C43 1.515(7) . ?
C42 C44 1.531(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45 1.0000 . ?
C45 C46 1.543(6) . ?
C45 C47 1.534(6) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.404(5) . ?
C48 C53 1.412(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.384(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.379(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.386(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.393(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.405(5) . ?
C54 C59 1.397(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.378(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.377(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.395(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.378(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.388(5) . ?
C60 C65 1.379(5) . ?
C61 C62 1.400(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.390(5) . ?
C63 C64 1.413(5) . ?
C63 C73 1.540(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.396(5) . ?
C65 C66 1.543(5) . ?
C66 C67 1.540(5) . ?
C66 C77 1.516(5) . ?
C66 C78 1.545(5) . ?
C67 C68 1.408(5) . ?
C67 C72 1.368(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.407(5) . ?
C69 C70 1.398(5) . ?
C69 C79 1.542(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.408(5) . ?
C71 C72 1.399(5) . ?
C73 C74 1.528(6) . ?
C73 C75 1.537(6) . ?
C73 C76 1.507(6) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
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 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.528(6) . ?
C79 C81 1.531(6) . ?
C79 C82 1.530(7) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
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 C84 1.423(5) . ?
C83 C88 1.412(5) . ?
C84 C85 1.394(5) . ?
C84 C92 1.520(5) . ?
C85 H85 0.9500 . ?
C85 C86 1.379(6) . ?
C86 H86 0.9500 . ?
C86 C87 1.382(6) . ?
C87 H87 0.9500 . ?
C87 C88 1.406(5) . ?
C88 C89 1.515(5) . ?
C89 H89 1.0000 . ?
C89 C90 1.533(5) . ?
C89 C91 1.537(6) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92 1.0000 . ?
C92 C93 1.525(6) . ?
C92 C94 1.520(6) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.410(5) . ?
C95 C100 1.418(5) . ?
C96 C97 1.400(5) . ?
C96 C104 1.537(6) . ?
C97 H97 0.9500 . ?
C97 C98 1.373(7) . ?
C98 H98 0.9500 . ?
C98 C99 1.372(7) . ?
C99 H99 0.9500 . ?
C99 C100 1.389(5) . ?
C100 C101 1.520(6) . ?
C101 H101 1.0000 . ?
C101 C102 1.527(6) . ?
C101 C103 1.525(6) . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C104 H104 1.0000 . ?
C104 C105 1.516(7) . ?
C104 C106 1.533(6) . ?
C105 H10G 0.9800 . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C106 H10J 0.9800 . ?
C106 H10K 0.9800 . ?
C106 H10L 0.9800 . ?
C107 C108 1.420(5) . ?
C107 C112 1.397(5) . ?
C108 H108 0.9500 . ?
C108 C109 1.387(5) . ?
C109 H109 0.9500 . ?
C109 C110 1.376(5) . ?
C110 H110 0.9500 . ?
C110 C111 1.384(6) . ?
C111 H111 0.9500 . ?
C111 C112 1.405(5) . ?
C112 H112 0.9500 . ?
C113 C114 1.405(5) . ?
C113 C118 1.399(5) . ?
C114 H114 0.9500 . ?
C114 C115 1.390(5) . ?
C115 H115 0.9500 . ?
C115 C116 1.371(7) . ?
C116 H116 0.9500 . ?
C116 C117 1.373(7) . ?
C117 H117 0.9500 . ?
C117 C118 1.387(6) . ?
C118 H118 0.9500 . ?
C123 H123 0.9500 . ?
C123 C122 1.3900 . ?
C123 C124 1.3900 . ?
C122 H122 0.9500 . ?
C122 C121 1.3900 . ?
C121 H121 0.9500 . ?
C121 C120 1.3900 . ?
C120 H120 0.9500 . ?
C120 C119 1.3900 . ?
C119 H119 0.9500 . ?
C119 C124 1.3900 . ?
C124 H124 0.9500 . ?
C129 H129 0.9500 . ?
C129 C128 1.3900 . ?
C129 C130 1.3900 . ?
C128 H128 0.9500 . ?
C128 C127 1.3900 . ?
C127 H127 0.9500 . ?
C127 C126 1.3900 . ?
C126 H126 0.9500 . ?
C126 C125 1.3900 . ?
C125 H125 0.9500 . ?
C125 C130 1.3900 . ?
C130 H130 0.9500 . ?
C136 H136 0.9500 . ?
C136 C135 1.3900 . ?
C136 C131 1.3900 . ?
C135 H135 0.9500 . ?
C135 C134 1.3900 . ?
C134 H134 0.9500 . ?
C134 C133 1.3900 . ?
C133 H133 0.9500 . ?
C133 C132 1.3900 . ?
C132 H132 0.9500 . ?
C132 C131 1.3900 . ?
C131 H131 0.9500 . ?
C141 H141 0.9500 . ?
C141 C140 1.3900 . ?
C141 C142 1.3900 . ?
C140 H140 0.9500 . ?
C140 C139 1.3900 . ?
C139 H139 0.9500 . ?
C139 C138 1.3900 . ?
C138 H138 0.9500 . ?
C138 C137 1.3900 . ?
C137 H137 0.9500 . ?
C137 C142 1.3900 . ?
C142 H142 0.9500 . ?
C148 H148 0.9500 . ?
C148 C147 1.3900 . ?
C148 C143 1.3900 . ?
C147 H147 0.9500 . ?
C147 C146 1.3900 . ?
C146 H146 0.9500 . ?
C146 C145 1.3900 . ?
C145 H145 0.9500 . ?
C145 C144 1.3900 . ?
C144 H144 0.9500 . ?
C144 C143 1.3900 . ?
C143 H143 0.9500 . ?
C149 H149 0.9500 . ?
C149 C150 1.3900 . ?
C149 C154 1.3900 . ?
C150 H150 0.9500 . ?
C150 C151 1.3900 . ?
C151 H151 0.9500 . ?
C151 C152 1.3900 . ?
C152 H152 0.9500 . ?
C152 C153 1.3900 . ?
C153 H153 0.9500 . ?
C153 C154 1.3900 . ?
C154 H154 0.9500 . ?

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
C38 K1 C37 25.26(9) . . ?
C38 K1 C39 25.29(11) . . ?
C38 K1 C48 99.38(10) . . ?
C38 K1 C50 113.32(11) . . ?
C38 K1 C51 138.26(11) . . ?
C38 K1 C52 144.98(10) . . ?
C38 K1 C53 122.37(10) . . ?
C38 K1 C113 116.27(10) . 2 ?
C38 K1 C114 106.26(10) . 2 ?
C38 K1 C118 98.88(10) . 2 ?
C39 K1 C37 44.53(10) . . ?
C39 K1 C51 162.68(11) . . ?
C39 K1 C113 110.72(10) . 2 ?
C39 K1 C114 112.43(11) . 2 ?
C48 K1 C37 74.13(9) . . ?
C48 K1 C39 113.46(10) . . ?
C48 K1 C50 45.61(9) . . ?
C48 K1 C51 53.21(9) . . ?
C48 K1 C52 45.69(9) . . ?
C48 K1 C113 134.22(9) . 2 ?
C48 K1 C114 120.07(10) . 2 ?
C48 K1 C118 159.21(10) . 2 ?
C49 K1 C37 74.02(9) . . ?
C49 K1 C38 96.45(10) . . ?
C49 K1 C39 118.53(11) . . ?
C49 K1 C48 25.77(9) . . ?
C49 K1 C50 25.33(9) . . ?
C49 K1 C51 44.39(9) . . ?
C49 K1 C52 51.64(10) . . ?
C49 K1 C53 44.33(9) . . ?
C49 K1 C113 117.13(9) . 2 ?
C49 K1 C114 97.14(10) . 2 ?
C49 K1 C118 141.12(10) . 2 ?
C50 K1 C37 95.17(10) . . ?
C50 K1 C39 138.28(11) . . ?
C50 K1 C51 25.00(10) . . ?
C50 K1 C52 44.14(10) . . ?
C50 K1 C113 92.12(9) . 2 ?
C50 K1 C114 74.47(10) . 2 ?
C51 K1 C37 118.25(10) . . ?
C51 K1 C114 72.57(10) . 2 ?
C52 K1 C37 119.79(9) . . ?
C52 K1 C39 154.03(11) . . ?
C52 K1 C51 25.11(10) . . ?
C52 K1 C113 93.87(10) . 2 ?
C52 K1 C114 93.33(10) . 2 ?
C53 K1 C37 97.53(9) . . ?
C53 K1 C39 128.98(10) . . ?
C53 K1 C48 25.87(9) . . ?
C53 K1 C50 51.75(10) . . ?
C53 K1 C51 44.59(9) . . ?
C53 K1 C52 25.45(10) . . ?
C53 K1 C113 119.23(9) . 2 ?
C53 K1 C114 116.96(10) . 2 ?
C53 K1 C118 138.66(10) . 2 ?
C113 K1 C37 137.52(9) 2 . ?
C113 K1 C51 81.06(9) 2 . ?
C113 K1 C114 25.45(9) 2 2 ?
C114 K1 C37 119.84(10) 2 . ?
C118 K1 C37 123.81(10) 2 . ?
C118 K1 C39 87.19(10) 2 . ?
C118 K1 C50 116.93(10) 2 . ?
C118 K1 C51 106.09(10) 2 . ?
C118 K1 C52 115.11(10) 2 . ?
C118 K1 C113 25.43(10) 2 2 ?
C118 K1 C114 44.22(10) 2 2 ?
C55 K2 C85 133.82(11) . . ?
C56 K2 C55 24.82(10) . . ?
C56 K2 C85 115.23(11) . . ?
C56 K2 C110 88.97(11) . . ?
C56 K2 C111 112.28(11) . . ?
C57 K2 C55 44.15(11) . . ?
C57 K2 C56 25.00(12) . . ?
C57 K2 C85 91.21(11) . . ?
C57 K2 C109 106.47(12) . . ?
C57 K2 C110 113.72(11) . . ?
C57 K2 C111 135.87(11) . . ?
C58 K2 C55 51.53(11) . . ?
C58 K2 C56 44.31(12) . . ?
C58 K2 C57 25.63(12) . . ?
C58 K2 C59 25.40(10) . . ?
C58 K2 C85 83.34(11) . . ?
C58 K2 C107 169.47(11) . . ?
C58 K2 C108 143.44(11) . . ?
C58 K2 C109 125.17(11) . . ?
C58 K2 C110 122.09(11) . . ?
C58 K2 C111 134.84(11) . . ?
C58 K2 C112 158.95(10) . . ?
C59 K2 C55 44.17(10) . . ?
C59 K2 C56 51.56(11) . . ?
C59 K2 C57 44.90(11) . . ?
C59 K2 C85 99.09(10) . . ?
C59 K2 C107 155.57(10) . . ?
C59 K2 C109 116.10(10) . . ?
C59 K2 C110 103.42(10) . . ?
C59 K2 C111 110.49(10) . . ?
C59 K2 C112 133.57(10) . . ?
C107 K2 C55 120.59(10) . . ?
C107 K2 C56 125.35(11) . . ?
C107 K2 C57 144.24(11) . . ?
C107 K2 C85 102.66(9) . . ?
C107 K2 C109 45.90(9) . . ?
C107 K2 C110 53.07(9) . . ?
C107 K2 C111 45.60(9) . . ?
C108 K2 C55 98.03(10) . . ?
C108 K2 C56 99.32(11) . . ?
C108 K2 C57 119.14(12) . . ?
C108 K2 C59 141.12(10) . . ?
C108 K2 C85 118.25(10) . . ?
C108 K2 C107 26.08(9) . . ?
C108 K2 C109 25.41(9) . . ?
C108 K2 C110 44.23(9) . . ?
C108 K2 C111 51.60(9) . . ?
C108 K2 C112 44.20(9) . . ?
C109 K2 C55 74.82(10) . . ?
C109 K2 C56 82.47(11) . . ?
C109 K2 C85 143.48(10) . . ?
C109 K2 C110 24.87(10) . . ?
C109 K2 C111 44.04(10) . . ?
C110 K2 C55 72.01(10) . . ?
C110 K2 C85 154.16(10) . . ?
C111 K2 C55 91.90(11) . . ?
C111 K2 C85 132.50(10) . . ?
C111 K2 C110 24.91(10) . . ?
C112 K2 C55 115.92(10) . . ?
C112 K2 C56 132.43(11) . . ?
C112 K2 C57 157.40(11) . . ?
C112 K2 C85 110.08(10) . . ?
C112 K2 C107 25.53(9) . . ?
C112 K2 C109 51.65(10) . . ?
C112 K2 C110 44.34(9) . . ?
C112 K2 C111 25.50(9) . . ?
O2 Al1 O1 89.62(10) . . ?
O2 Al1 N1 114.02(12) . . ?
O2 Al1 N2 108.10(12) . . ?
O2 Al1 C48 97.34(13) . . ?
N1 Al1 O1 76.61(10) . . ?
N1 Al1 C48 98.60(13) . . ?
N2 Al1 O1 77.25(11) . . ?
N2 Al1 N1 129.58(13) . . ?
N2 Al1 C48 102.32(13) . . ?
C48 Al1 O1 172.76(12) . . ?
O4 Al2 O3 90.02(10) . . ?
O4 Al2 N3 108.78(12) . . ?
O4 Al2 N4 112.55(12) . . ?
O4 Al2 C107 96.82(13) . . ?
N3 Al2 O3 77.02(10) . . ?
N3 Al2 N4 130.27(12) . . ?
N3 Al2 C107 102.37(13) . . ?
N4 Al2 O3 76.54(10) . . ?
N4 Al2 C107 98.99(13) . . ?
C107 Al2 O3 172.90(13) . . ?
C1 O1 Al1 115.91(19) . . ?
C13 O1 Al1 115.33(19) . . ?
C13 O1 C1 113.8(2) . . ?
C54 O2 Al1 137.0(2) . . ?
C60 O3 Al2 115.43(19) . . ?
C60 O3 C72 113.7(2) . . ?
C72 O3 Al2 116.06(19) . . ?
C113 O4 Al2 136.5(2) . . ?
C2 N1 Al1 119.8(2) . . ?
C2 N1 C24 117.0(3) . . ?
C24 N1 Al1 123.2(2) . . ?
C12 N2 Al1 118.9(2) . . ?
C12 N2 C36 113.9(3) . . ?
C36 N2 Al1 126.6(2) . . ?
C61 N3 Al2 119.2(2) . . ?
C61 N3 C83 112.5(3) . . ?
C83 N3 Al2 127.9(2) . . ?
C71 N4 Al2 119.9(2) . . ?
C71 N4 C95 116.3(3) . . ?
C95 N4 Al2 123.7(2) . . ?
O1 C1 C2 112.0(3) . . ?
C6 C1 O1 121.3(3) . . ?
C6 C1 C2 126.5(3) . . ?
N1 C2 C1 115.4(3) . . ?
N1 C2 C3 129.6(3) . . ?
C1 C2 C3 114.9(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.6(3) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 C14 121.7(3) . . ?
C5 C4 C14 119.3(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 116.3(3) . . ?
C1 C6 C7 117.1(3) . . ?
C5 C6 C7 126.6(3) . . ?
C8 C7 C6 107.4(3) . . ?
C8 C7 C19 108.7(3) . . ?
C18 C7 C6 111.0(3) . . ?
C18 C7 C8 112.2(3) . . ?
C18 C7 C19 108.6(3) . . ?
C19 C7 C6 108.9(3) . . ?
C9 C8 C7 126.1(3) . . ?
C13 C8 C7 118.7(3) . . ?
C13 C8 C9 115.2(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.4(3) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C11 120.0(3) . . ?
C9 C10 C20 122.0(3) . . ?
C11 C10 C20 118.0(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.8 . . ?
N2 C12 C11 128.5(3) . . ?
C13 C12 N2 115.9(3) . . ?
C13 C12 C11 115.6(3) . . ?
C8 C13 O1 120.0(3) . . ?
C8 C13 C12 127.3(3) . . ?
C12 C13 O1 112.6(3) . . ?
C4 C14 C15 109.7(3) . . ?
C4 C14 C17 109.6(3) . . ?
C15 C14 C17 108.5(4) . . ?
C16 C14 C4 113.0(3) . . ?
C16 C14 C15 107.9(3) . . ?
C16 C14 C17 107.9(4) . . ?
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 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 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 . . ?
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 . . ?
C21 C20 C10 109.9(3) . . ?
C22 C20 C10 112.5(3) . . ?
C22 C20 C21 107.6(4) . . ?
C22 C20 C23 107.9(4) . . ?
C23 C20 C10 109.0(4) . . ?
C23 C20 C21 109.9(5) . . ?
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 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 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 . . ?
C25 C24 N1 119.2(3) . . ?
C29 C24 N1 120.5(3) . . ?
C29 C24 C25 120.2(3) . . ?
C24 C25 C33 121.0(3) . . ?
C26 C25 C24 118.6(4) . . ?
C26 C25 C33 120.3(3) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 C25 121.6(4) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(4) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.0(4) . . ?
C29 C28 H28 119.5 . . ?
C24 C29 C30 123.7(3) . . ?
C28 C29 C24 118.5(4) . . ?
C28 C29 C30 117.8(4) . . ?
C29 C30 H30 107.9 . . ?
C29 C30 C32 111.9(4) . . ?
C31 C30 C29 112.3(4) . . ?
C31 C30 H30 107.9 . . ?
C31 C30 C32 108.8(3) . . ?
C32 C30 H30 107.9 . . ?
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 . . ?
C25 C33 H33 107.6 . . ?
C25 C33 C34 110.6(3) . . ?
C25 C33 C35 113.7(4) . . ?
C34 C33 H33 107.6 . . ?
C34 C33 C35 109.5(3) . . ?
C35 C33 H33 107.6 . . ?
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 . . ?
N2 C36 K1 122.9(2) . . ?
C37 C36 K1 73.34(19) . . ?
C37 C36 N2 120.7(3) . . ?
C37 C36 C41 119.2(3) . . ?
C41 C36 K1 77.2(2) . . ?
C41 C36 N2 120.0(3) . . ?
C36 C37 K1 81.9(2) . . ?
C36 C37 C45 121.7(3) . . ?
C38 C37 K1 73.7(2) . . ?
C38 C37 C36 119.0(4) . . ?
C38 C37 C45 119.3(3) . . ?
C45 C37 K1 116.0(2) . . ?
K1 C38 H38 110.9 . . ?
C37 C38 K1 81.1(2) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 K1 79.0(2) . . ?
C39 C38 C37 121.9(4) . . ?
C39 C38 H38 119.1 . . ?
K1 C39 H39 113.8 . . ?
C38 C39 K1 75.8(2) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 K1 80.6(2) . . ?
C40 C39 C38 119.2(4) . . ?
C40 C39 H39 120.4 . . ?
K1 C40 H40 115.7 . . ?
C39 C40 K1 74.9(2) . . ?
C39 C40 H40 119.0 . . ?
C39 C40 C41 122.0(4) . . ?
C41 C40 K1 80.8(2) . . ?
C41 C40 H40 119.0 . . ?
C36 C41 K1 78.1(2) . . ?
C36 C41 C42 122.9(3) . . ?
C40 C41 K1 74.5(2) . . ?
C40 C41 C36 118.6(4) . . ?
C40 C41 C42 118.5(4) . . ?
C42 C41 K1 118.6(2) . . ?
C41 C42 H42 107.9 . . ?
C41 C42 C43 111.3(4) . . ?
C41 C42 C44 110.8(4) . . ?
C43 C42 H42 107.9 . . ?
C43 C42 C44 110.8(4) . . ?
C44 C42 H42 107.9 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C37 C45 H45 107.9 . . ?
C37 C45 C46 113.0(3) . . ?
C37 C45 C47 111.0(3) . . ?
C46 C45 H45 107.9 . . ?
C47 C45 H45 107.9 . . ?
C47 C45 C46 109.0(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Al1 C48 K1 122.93(13) . . ?
C49 C48 K1 76.16(19) . . ?
C49 C48 Al1 124.2(3) . . ?
C49 C48 C53 114.6(3) . . ?
C53 C48 K1 76.49(19) . . ?
C53 C48 Al1 120.7(3) . . ?
K1 C49 H49 115.0 . . ?
C48 C49 K1 78.1(2) . . ?
C48 C49 H49 118.3 . . ?
C50 C49 K1 78.8(2) . . ?
C50 C49 C48 123.4(3) . . ?
C50 C49 H49 118.3 . . ?
K1 C50 H50 116.4 . . ?
C49 C50 K1 75.8(2) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 K1 78.4(2) . . ?
C51 C50 C49 120.0(4) . . ?
C51 C50 H50 120.0 . . ?
K1 C51 H51 117.3 . . ?
C50 C51 K1 76.6(2) . . ?
C50 C51 H51 120.3 . . ?
C50 C51 C52 119.3(3) . . ?
C52 C51 K1 76.7(2) . . ?
C52 C51 H51 120.3 . . ?
K1 C52 H52 116.5 . . ?
C51 C52 K1 78.2(2) . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0(3) . . ?
C53 C52 K1 76.0(2) . . ?
C53 C52 H52 120.0 . . ?
K1 C53 H53 115.5 . . ?
C48 C53 K1 77.6(2) . . ?
C48 C53 H53 118.7 . . ?
C52 C53 K1 78.5(2) . . ?
C52 C53 C48 122.6(3) . . ?
C52 C53 H53 118.7 . . ?
O2 C54 K2 117.1(2) . . ?
O2 C54 C55 119.7(3) . . ?
O2 C54 C59 122.8(3) . . ?
C55 C54 K2 76.6(2) . . ?
C59 C54 K2 73.7(2) . . ?
C59 C54 C55 117.5(3) . . ?
K2 C55 H55 116.1 . . ?
C54 C55 K2 78.3(2) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 K2 76.7(2) . . ?
C56 C55 C54 120.9(4) . . ?
C56 C55 H55 119.5 . . ?
K2 C56 H56 116.4 . . ?
C55 C56 K2 78.5(2) . . ?
C55 C56 H56 119.4 . . ?
C57 C56 K2 76.2(2) . . ?
C57 C56 C55 121.1(4) . . ?
C57 C56 H56 119.4 . . ?
K2 C57 H57 115.9 . . ?
C56 C57 K2 78.8(2) . . ?
C56 C57 H57 120.7 . . ?
C56 C57 C58 118.6(4) . . ?
C58 C57 K2 75.4(2) . . ?
C58 C57 H57 120.7 . . ?
K2 C58 H58 113.5 . . ?
C57 C58 K2 78.9(2) . . ?
C57 C58 H58 119.6 . . ?
C59 C58 K2 78.4(2) . . ?
C59 C58 C57 120.7(4) . . ?
C59 C58 H58 119.6 . . ?
K2 C59 H59 113.5 . . ?
C54 C59 K2 81.1(2) . . ?
C54 C59 H59 119.5 . . ?
C58 C59 K2 76.2(2) . . ?
C58 C59 C54 121.1(4) . . ?
C58 C59 H59 119.5 . . ?
O3 C60 C61 112.4(3) . . ?
C65 C60 O3 121.3(3) . . ?
C65 C60 C61 126.1(3) . . ?
N3 C61 C62 128.7(3) . . ?
C60 C61 N3 115.8(3) . . ?
C60 C61 C62 115.4(3) . . ?
C61 C62 H62 119.3 . . ?
C63 C62 C61 121.5(3) . . ?
C63 C62 H62 119.3 . . ?
C62 C63 C64 120.1(3) . . ?
C62 C63 C73 121.5(3) . . ?
C64 C63 C73 118.4(3) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 C63 119.9(3) . . ?
C65 C64 H64 120.0 . . ?
C60 C65 C64 116.8(3) . . ?
C60 C65 C66 118.0(3) . . ?
C64 C65 C66 125.1(3) . . ?
C65 C66 C78 108.9(3) . . ?
C67 C66 C65 107.3(3) . . ?
C67 C66 C78 108.4(3) . . ?
C77 C66 C65 111.7(3) . . ?
C77 C66 C67 111.6(3) . . ?
C77 C66 C78 108.9(3) . . ?
C68 C67 C66 125.5(3) . . ?
C72 C67 C66 118.3(3) . . ?
C72 C67 C68 116.2(3) . . ?
C67 C68 H68 119.7 . . ?
C69 C68 C67 120.7(3) . . ?
C69 C68 H68 119.7 . . ?
C68 C69 C79 118.6(3) . . ?
C70 C69 C68 119.7(3) . . ?
C70 C69 C79 121.7(3) . . ?
C69 C70 H70 119.3 . . ?
C69 C70 C71 121.4(3) . . ?
C71 C70 H70 119.3 . . ?
N4 C71 C70 129.3(3) . . ?
N4 C71 C72 115.7(3) . . ?
C72 C71 C70 115.0(3) . . ?
O3 C72 C71 111.6(3) . . ?
C67 C72 O3 121.6(3) . . ?
C67 C72 C71 126.6(3) . . ?
C74 C73 C63 112.3(3) . . ?
C74 C73 C75 107.4(4) . . ?
C75 C73 C63 109.1(3) . . ?
C76 C73 C63 110.0(3) . . ?
C76 C73 C74 109.6(4) . . ?
C76 C73 C75 108.4(4) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C66 C77 H77A 109.5 . . ?
C66 C77 H77B 109.5 . . ?
C66 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C66 C78 H78A 109.5 . . ?
C66 C78 H78B 109.5 . . ?
C66 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 C69 109.5(3) . . ?
C80 C79 C81 108.2(4) . . ?
C80 C79 C82 109.7(4) . . ?
C81 C79 C69 112.6(3) . . ?
C82 C79 C69 109.1(3) . . ?
C82 C79 C81 107.7(4) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N3 C83 K2 122.6(2) . . ?
C84 C83 K2 76.40(19) . . ?
C84 C83 N3 119.6(3) . . ?
C88 C83 K2 76.4(2) . . ?
C88 C83 N3 120.6(3) . . ?
C88 C83 C84 119.5(3) . . ?
C83 C84 K2 78.30(19) . . ?
C83 C84 C92 122.4(3) . . ?
C85 C84 K2 77.0(2) . . ?
C85 C84 C83 119.1(3) . . ?
C85 C84 C92 118.4(3) . . ?
C92 C84 K2 117.0(2) . . ?
K2 C85 H85 114.2 . . ?
C84 C85 K2 78.1(2) . . ?
C84 C85 H85 119.4 . . ?
C86 C85 K2 78.7(2) . . ?
C86 C85 C84 121.3(4) . . ?
C86 C85 H85 119.4 . . ?
K2 C86 H86 116.7 . . ?
C85 C86 K2 76.7(2) . . ?
C85 C86 H86 120.0 . . ?
C85 C86 C87 120.0(4) . . ?
C87 C86 K2 77.4(2) . . ?
C87 C86 H86 120.0 . . ?
K2 C87 H87 115.7 . . ?
C86 C87 K2 78.0(2) . . ?
C86 C87 H87 119.5 . . ?
C86 C87 C88 121.0(4) . . ?
C88 C87 K2 77.3(2) . . ?
C88 C87 H87 119.5 . . ?
C83 C88 K2 78.5(2) . . ?
C83 C88 C89 122.4(3) . . ?
C87 C88 K2 77.6(2) . . ?
C87 C88 C83 118.9(3) . . ?
C87 C88 C89 118.7(3) . . ?
C89 C88 K2 114.8(2) . . ?
C88 C89 H89 107.7 . . ?
C88 C89 C90 111.9(3) . . ?
C88 C89 C91 111.9(3) . . ?
C90 C89 H89 107.7 . . ?
C90 C89 C91 109.6(3) . . ?
C91 C89 H89 107.7 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C84 C92 H92 107.8 . . ?
C84 C92 C93 111.5(3) . . ?
C93 C92 H92 107.8 . . ?
C94 C92 C84 110.9(4) . . ?
C94 C92 H92 107.8 . . ?
C94 C92 C93 110.7(4) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 C95 N4 120.8(3) . . ?
C96 C95 C100 120.3(3) . . ?
C100 C95 N4 118.9(3) . . ?
C95 C96 C104 123.3(3) . . ?
C97 C96 C95 118.2(4) . . ?
C97 C96 C104 118.5(4) . . ?
C96 C97 H97 119.4 . . ?
C98 C97 C96 121.2(4) . . ?
C98 C97 H97 119.4 . . ?
C97 C98 H98 119.8 . . ?
C99 C98 C97 120.4(4) . . ?
C99 C98 H98 119.8 . . ?
C98 C99 H99 119.3 . . ?
C98 C99 C100 121.3(4) . . ?
C100 C99 H99 119.3 . . ?
C95 C100 C101 120.8(3) . . ?
C99 C100 C95 118.4(4) . . ?
C99 C100 C101 120.8(4) . . ?
C100 C101 H101 107.5 . . ?
C100 C101 C102 111.2(3) . . ?
C100 C101 C103 113.8(4) . . ?
C102 C101 H101 107.5 . . ?
C103 C101 H101 107.5 . . ?
C103 C101 C102 109.1(4) . . ?
C101 C102 H10A 109.5 . . ?
C101 C102 H10B 109.5 . . ?
C101 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C101 C103 H10D 109.5 . . ?
C101 C103 H10E 109.5 . . ?
C101 C103 H10F 109.5 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
C96 C104 H104 108.2 . . ?
C105 C104 C96 112.4(4) . . ?
C105 C104 H104 108.2 . . ?
C105 C104 C106 108.2(4) . . ?
C106 C104 C96 111.4(4) . . ?
C106 C104 H104 108.2 . . ?
C104 C105 H10G 109.5 . . ?
C104 C105 H10H 109.5 . . ?
C104 C105 H10I 109.5 . . ?
H10G C105 H10H 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C104 C106 H10J 109.5 . . ?
C104 C106 H10K 109.5 . . ?
C104 C106 H10L 109.5 . . ?
H10J C106 H10K 109.5 . . ?
H10J C106 H10L 109.5 . . ?
H10K C106 H10L 109.5 . . ?
Al2 C107 K2 121.38(14) . . ?
C108 C107 K2 75.72(19) . . ?
C108 C107 Al2 123.2(3) . . ?
C112 C107 K2 77.1(2) . . ?
C112 C107 Al2 122.2(3) . . ?
C112 C107 C108 114.3(3) . . ?
K2 C108 H108 114.5 . . ?
C107 C108 K2 78.20(19) . . ?
C107 C108 H108 118.3 . . ?
C109 C108 K2 79.1(2) . . ?
C109 C108 C107 123.3(3) . . ?
C109 C108 H108 118.3 . . ?
K2 C109 H109 115.9 . . ?
C108 C109 K2 75.5(2) . . ?
C108 C109 H109 120.2 . . ?
C110 C109 K2 79.1(2) . . ?
C110 C109 C108 119.7(3) . . ?
C110 C109 H109 120.2 . . ?
K2 C110 H110 117.7 . . ?
C109 C110 K2 76.0(2) . . ?
C109 C110 H110 119.9 . . ?
C109 C110 C111 120.1(3) . . ?
C111 C110 K2 77.2(2) . . ?
C111 C110 H110 119.9 . . ?
K2 C111 H111 117.0 . . ?
C110 C111 K2 77.9(2) . . ?
C110 C111 H111 120.4 . . ?
C110 C111 C112 119.1(3) . . ?
C112 C111 K2 75.5(2) . . ?
C112 C111 H111 120.4 . . ?
K2 C112 H112 115.6 . . ?
C107 C112 K2 77.4(2) . . ?
C107 C112 C111 123.4(3) . . ?
C107 C112 H112 118.3 . . ?
C111 C112 K2 79.0(2) . . ?
C111 C112 H112 118.3 . . ?
O4 C113 K1 113.4(2) . 2 ?
O4 C113 C114 119.8(3) . . ?
O4 C113 C118 122.6(3) . . ?
C114 C113 K1 77.9(2) . 2 ?
C118 C113 K1 76.9(2) . 2 ?
C118 C113 C114 117.5(3) . . ?
K1 C114 H114 112.7 2 . ?
C113 C114 K1 76.7(2) . 2 ?
C113 C114 H114 119.5 . . ?
C115 C114 K1 81.4(2) . 2 ?
C115 C114 C113 121.0(4) . . ?
C115 C114 H114 119.5 . . ?
K1 C115 H115 117.6 2 . ?
C114 C115 K1 73.9(2) . 2 ?
C114 C115 H115 119.9 . . ?
C116 C115 K1 79.4(3) . 2 ?
C116 C115 C114 120.3(4) . . ?
C116 C115 H115 119.9 . . ?
K1 C116 H116 118.7 2 . ?
C115 C116 K1 76.7(3) . 2 ?
C115 C116 H116 120.2 . . ?
C115 C116 C117 119.6(4) . . ?
C117 C116 K1 75.4(3) . 2 ?
C117 C116 H116 120.2 . . ?
K1 C117 H117 116.5 2 . ?
C116 C117 K1 80.6(3) . 2 ?
C116 C117 H117 119.4 . . ?
C116 C117 C118 121.2(4) . . ?
C118 C117 K1 74.1(2) . 2 ?
C118 C117 H117 119.4 . . ?
K1 C118 H118 111.8 2 . ?
C113 C118 K1 77.6(2) . 2 ?
C113 C118 H118 119.9 . . ?
C117 C118 K1 81.0(2) . 2 ?
C117 C118 C113 120.3(4) . . ?
C117 C118 H118 119.9 . . ?
C122 C123 H123 120.0 . . ?
C122 C123 C124 120.0 . . ?
C124 C123 H123 120.0 . . ?
C123 C122 H122 120.0 . . ?
C121 C122 C123 120.0 . . ?
C121 C122 H122 120.0 . . ?
C122 C121 H121 120.0 . . ?
C122 C121 C120 120.0 . . ?
C120 C121 H121 120.0 . . ?
C121 C120 H120 120.0 . . ?
C119 C120 C121 120.0 . . ?
C119 C120 H120 120.0 . . ?
C120 C119 H119 120.0 . . ?
C120 C119 C124 120.0 . . ?
C124 C119 H119 120.0 . . ?
C123 C124 H124 120.0 . . ?
C119 C124 C123 120.0 . . ?
C119 C124 H124 120.0 . . ?
C128 C129 H129 120.0 . . ?
C128 C129 C130 120.0 . . ?
C130 C129 H129 120.0 . . ?
C129 C128 H128 120.0 . . ?
C127 C128 C129 120.0 . . ?
C127 C128 H128 120.0 . . ?
C128 C127 H127 120.0 . . ?
C128 C127 C126 120.0 . . ?
C126 C127 H127 120.0 . . ?
C127 C126 H126 120.0 . . ?
C127 C126 C125 120.0 . . ?
C125 C126 H126 120.0 . . ?
C126 C125 H125 120.0 . . ?
C126 C125 C130 120.0 . . ?
C130 C125 H125 120.0 . . ?
C129 C130 H130 120.0 . . ?
C125 C130 C129 120.0 . . ?
C125 C130 H130 120.0 . . ?
C135 C136 H136 120.0 . . ?
C135 C136 C131 120.0 . . ?
C131 C136 H136 120.0 . . ?
C136 C135 H135 120.0 . . ?
C134 C135 C136 120.0 . . ?
C134 C135 H135 120.0 . . ?
C135 C134 H134 120.0 . . ?
C135 C134 C133 120.0 . . ?
C133 C134 H134 120.0 . . ?
C134 C133 H133 120.0 . . ?
C134 C133 C132 120.0 . . ?
C132 C133 H133 120.0 . . ?
C133 C132 H132 120.0 . . ?
C131 C132 C133 120.0 . . ?
C131 C132 H132 120.0 . . ?
C136 C131 H131 120.0 . . ?
C132 C131 C136 120.0 . . ?
C132 C131 H131 120.0 . . ?
C140 C141 H141 120.0 . . ?
C140 C141 C142 120.0 . . ?
C142 C141 H141 120.0 . . ?
C141 C140 H140 120.0 . . ?
C141 C140 C139 120.0 . . ?
C139 C140 H140 120.0 . . ?
C140 C139 H139 120.0 . . ?
C138 C139 C140 120.0 . . ?
C138 C139 H139 120.0 . . ?
C139 C138 H138 120.0 . . ?
C137 C138 C139 120.0 . . ?
C137 C138 H138 120.0 . . ?
C138 C137 H137 120.0 . . ?
C138 C137 C142 120.0 . . ?
C142 C137 H137 120.0 . . ?
C141 C142 H142 120.0 . . ?
C137 C142 C141 120.0 . . ?
C137 C142 H142 120.0 . . ?
C147 C148 H148 120.0 . . ?
C147 C148 C143 120.0 . . ?
C143 C148 H148 120.0 . . ?
C148 C147 H147 120.0 . . ?
C146 C147 C148 120.0 . . ?
C146 C147 H147 120.0 . . ?
C147 C146 H146 120.0 . . ?
C147 C146 C145 120.0 . . ?
C145 C146 H146 120.0 . . ?
C146 C145 H145 120.0 . . ?
C146 C145 C144 120.0 . . ?
C144 C145 H145 120.0 . . ?
C145 C144 H144 120.0 . . ?
C143 C144 C145 120.0 . . ?
C143 C144 H144 120.0 . . ?
C148 C143 H143 120.0 . . ?
C144 C143 C148 120.0 . . ?
C144 C143 H143 120.0 . . ?
C150 C149 H149 120.0 . . ?
C150 C149 C154 120.0 . . ?
C154 C149 H149 120.0 . . ?
C149 C150 H150 120.0 . . ?
C149 C150 C151 120.0 . . ?
C151 C150 H150 120.0 . . ?
C150 C151 H151 120.0 . . ?
C150 C151 C152 120.0 . . ?
C152 C151 H151 120.0 . . ?
C151 C152 H152 120.0 . . ?
C151 C152 C153 120.0 . . ?
C153 C152 H152 120.0 . . ?
C152 C153 H153 120.0 . . ?
C154 C153 C152 120.0 . . ?
C154 C153 H153 120.0 . . ?
C149 C154 H154 120.0 . . ?
C153 C154 C149 120.0 . . ?
C153 C154 H154 120.0 . . ?

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 C36 C37 C38 -66.1(3) . . . . ?
K1 C36 C37 C45 115.5(3) . . . . ?
K1 C36 C41 C40 64.8(3) . . . . ?
K1 C36 C41 C42 -116.5(4) . . . . ?
K1 C37 C38 C39 -71.0(4) . . . . ?
K1 C37 C45 C46 -44.4(4) . . . . ?
K1 C37 C45 C47 -167.2(3) . . . . ?
K1 C38 C39 C40 -70.4(4) . . . . ?
K1 C39 C40 C41 -68.7(4) . . . . ?
K1 C40 C41 C36 -66.8(3) . . . . ?
K1 C40 C41 C42 114.5(3) . . . . ?
K1 C41 C42 C43 151.9(3) . . . . ?
K1 C41 C42 C44 28.1(4) . . . . ?
K1 C48 C49 C50 67.9(3) . . . . ?
K1 C48 C53 C52 -67.5(3) . . . . ?
K1 C49 C50 C51 67.4(3) . . . . ?
K1 C50 C51 C52 66.1(3) . . . . ?
K1 C51 C52 C53 66.1(3) . . . . ?
K1 C52 C53 C48 67.1(3) . . . . ?
K1 C113 C114 C115 71.2(3) 2 . . . ?
K1 C113 C118 C117 -71.7(4) 2 . . . ?
K1 C114 C115 C116 67.0(4) 2 . . . ?
K1 C115 C116 C117 64.3(4) 2 . . . ?
K1 C116 C117 C118 64.9(4) 2 . . . ?
K1 C117 C118 C113 69.9(3) 2 . . . ?
K2 C54 C55 C56 -66.5(4) . . . . ?
K2 C54 C59 C58 67.9(3) . . . . ?
K2 C55 C56 C57 -66.0(4) . . . . ?
K2 C56 C57 C58 -66.4(3) . . . . ?
K2 C57 C58 C59 -69.2(4) . . . . ?
K2 C58 C59 C54 -70.5(3) . . . . ?
K2 C83 C84 C85 -67.7(3) . . . . ?
K2 C83 C84 C92 114.7(3) . . . . ?
K2 C83 C88 C87 68.7(3) . . . . ?
K2 C83 C88 C89 -112.2(3) . . . . ?
K2 C84 C85 C86 -68.7(4) . . . . ?
K2 C84 C92 C93 -32.6(4) . . . . ?
K2 C84 C92 C94 -156.5(3) . . . . ?
K2 C85 C86 C87 -66.7(4) . . . . ?
K2 C86 C87 C88 -67.0(3) . . . . ?
K2 C87 C88 C83 -69.2(3) . . . . ?
K2 C87 C88 C89 111.7(3) . . . . ?
K2 C88 C89 C90 44.3(4) . . . . ?
K2 C88 C89 C91 167.8(3) . . . . ?
K2 C107 C108 C109 -68.3(3) . . . . ?
K2 C107 C112 C111 67.6(3) . . . . ?
K2 C108 C109 C110 -68.2(3) . . . . ?
K2 C109 C110 C111 -65.9(3) . . . . ?
K2 C110 C111 C112 -65.6(3) . . . . ?
K2 C111 C112 C107 -66.8(3) . . . . ?
Al1 O1 C1 C2 0.8(3) . . . . ?
Al1 O1 C1 C6 -174.8(2) . . . . ?
Al1 O1 C13 C8 173.1(2) . . . . ?
Al1 O1 C13 C12 -2.7(3) . . . . ?
Al1 O2 C54 K2 137.9(2) . . . . ?
Al1 O2 C54 C55 -132.6(3) . . . . ?
Al1 O2 C54 C59 50.5(5) . . . . ?
Al1 N1 C2 C1 5.1(4) . . . . ?
Al1 N1 C2 C3 -176.4(3) . . . . ?
Al1 N1 C24 C25 72.1(4) . . . . ?
Al1 N1 C24 C29 -105.1(3) . . . . ?
Al1 N2 C12 C11 -179.0(3) . . . . ?
Al1 N2 C12 C13 -2.3(4) . . . . ?
Al1 N2 C36 K1 7.7(4) . . . . ?
Al1 N2 C36 C37 96.9(4) . . . . ?
Al1 N2 C36 C41 -86.3(4) . . . . ?
Al1 C48 C49 K1 120.6(2) . . . . ?
Al1 C48 C49 C50 -171.5(3) . . . . ?
Al1 C48 C53 K1 -120.5(2) . . . . ?
Al1 C48 C53 C52 172.0(3) . . . . ?
Al2 O3 C60 C61 3.0(3) . . . . ?
Al2 O3 C60 C65 -172.7(3) . . . . ?
Al2 O3 C72 C67 173.7(3) . . . . ?
Al2 O3 C72 C71 -1.4(3) . . . . ?
Al2 O4 C113 K1 -140.8(2) . . . 2 ?
Al2 O4 C113 C114 130.1(3) . . . . ?
Al2 O4 C113 C118 -51.7(5) . . . . ?
Al2 N3 C61 C60 1.9(4) . . . . ?
Al2 N3 C61 C62 178.4(3) . . . . ?
Al2 N3 C83 K2 -5.9(4) . . . . ?
Al2 N3 C83 C84 86.6(4) . . . . ?
Al2 N3 C83 C88 -99.1(3) . . . . ?
Al2 N4 C71 C70 176.7(3) . . . . ?
Al2 N4 C71 C72 -4.9(4) . . . . ?
Al2 N4 C95 C96 104.1(3) . . . . ?
Al2 N4 C95 C100 -73.3(4) . . . . ?
Al2 C107 C108 K2 -118.4(2) . . . . ?
Al2 C107 C108 C109 173.3(3) . . . . ?
Al2 C107 C112 K2 119.1(2) . . . . ?
Al2 C107 C112 C111 -173.3(3) . . . . ?
O1 Al1 O2 C54 9.0(3) . . . . ?
O1 C1 C2 N1 -3.5(4) . . . . ?
O1 C1 C2 C3 177.7(3) . . . . ?
O1 C1 C6 C5 -179.8(3) . . . . ?
O1 C1 C6 C7 0.7(5) . . . . ?
O2 C54 C55 K2 -113.8(3) . . . . ?
O2 C54 C55 C56 179.7(3) . . . . ?
O2 C54 C59 K2 112.1(3) . . . . ?
O2 C54 C59 C58 -179.9(3) . . . . ?
O3 Al2 O4 C113 -3.0(3) . . . . ?
O3 C60 C61 N3 -3.1(4) . . . . ?
O3 C60 C61 C62 179.9(3) . . . . ?
O3 C60 C65 C64 179.2(3) . . . . ?
O3 C60 C65 C66 -1.4(5) . . . . ?
O4 C113 C114 K1 110.1(3) . . . 2 ?
O4 C113 C114 C115 -178.7(3) . . . . ?
O4 C113 C118 K1 -109.6(3) . . . 2 ?
O4 C113 C118 C117 178.7(3) . . . . ?
N1 Al1 O2 C54 -66.1(3) . . . . ?
N1 C2 C3 C4 -174.7(3) . . . . ?
N1 C24 C25 C26 -171.9(3) . . . . ?
N1 C24 C25 C33 9.7(5) . . . . ?
N1 C24 C29 C28 172.1(3) . . . . ?
N1 C24 C29 C30 -7.2(5) . . . . ?
N2 Al1 O2 C54 85.5(3) . . . . ?
N2 C12 C13 O1 3.1(4) . . . . ?
N2 C12 C13 C8 -172.2(3) . . . . ?
N2 C36 C37 K1 -118.8(3) . . . . ?
N2 C36 C37 C38 175.0(3) . . . . ?
N2 C36 C37 C45 -3.3(5) . . . . ?
N2 C36 C41 K1 120.8(3) . . . . ?
N2 C36 C41 C40 -174.3(3) . . . . ?
N2 C36 C41 C42 4.3(5) . . . . ?
N3 Al2 O4 C113 -79.2(3) . . . . ?
N3 C61 C62 C63 -172.3(3) . . . . ?
N3 C83 C84 K2 -120.1(3) . . . . ?
N3 C83 C84 C85 172.2(3) . . . . ?
N3 C83 C84 C92 -5.3(5) . . . . ?
N3 C83 C88 K2 120.1(3) . . . . ?
N3 C83 C88 C87 -171.2(3) . . . . ?
N3 C83 C88 C89 7.9(5) . . . . ?
N4 Al2 O4 C113 72.5(3) . . . . ?
N4 C71 C72 O3 3.8(4) . . . . ?
N4 C71 C72 C67 -170.9(3) . . . . ?
N4 C95 C96 C97 -172.4(3) . . . . ?
N4 C95 C96 C104 6.0(5) . . . . ?
N4 C95 C100 C99 172.1(3) . . . . ?
N4 C95 C100 C101 -8.5(5) . . . . ?
C1 O1 C13 C8 35.5(4) . . . . ?
C1 O1 C13 C12 -140.2(3) . . . . ?
C1 C2 C3 C4 3.9(5) . . . . ?
C1 C6 C7 C8 34.3(4) . . . . ?
C1 C6 C7 C18 157.3(3) . . . . ?
C1 C6 C7 C19 -83.2(4) . . . . ?
C2 N1 C24 C25 -109.5(4) . . . . ?
C2 N1 C24 C29 73.3(4) . . . . ?
C2 C1 C6 C5 5.3(5) . . . . ?
C2 C1 C6 C7 -174.2(3) . . . . ?
C2 C3 C4 C5 0.3(5) . . . . ?
C2 C3 C4 C14 177.5(3) . . . . ?
C3 C4 C5 C6 -2.1(5) . . . . ?
C3 C4 C14 C15 124.6(4) . . . . ?
C3 C4 C14 C16 4.1(5) . . . . ?
C3 C4 C14 C17 -116.3(4) . . . . ?
C4 C5 C6 C1 -0.4(5) . . . . ?
C4 C5 C6 C7 179.1(3) . . . . ?
C5 C4 C14 C15 -58.2(5) . . . . ?
C5 C4 C14 C16 -178.7(4) . . . . ?
C5 C4 C14 C17 60.9(5) . . . . ?
C5 C6 C7 C8 -145.2(3) . . . . ?
C5 C6 C7 C18 -22.2(5) . . . . ?
C5 C6 C7 C19 97.3(4) . . . . ?
C6 C1 C2 N1 171.8(3) . . . . ?
C6 C1 C2 C3 -7.0(5) . . . . ?
C6 C7 C8 C9 144.3(3) . . . . ?
C6 C7 C8 C13 -36.3(4) . . . . ?
C7 C8 C9 C10 179.3(3) . . . . ?
C7 C8 C13 O1 2.8(5) . . . . ?
C7 C8 C13 C12 177.9(3) . . . . ?
C8 C9 C10 C11 0.3(6) . . . . ?
C8 C9 C10 C20 -179.2(4) . . . . ?
C9 C8 C13 O1 -177.8(3) . . . . ?
C9 C8 C13 C12 -2.7(5) . . . . ?
C9 C10 C11 C12 2.1(6) . . . . ?
C9 C10 C20 C21 -124.9(5) . . . . ?
C9 C10 C20 C22 -5.1(6) . . . . ?
C9 C10 C20 C23 114.6(5) . . . . ?
C10 C11 C12 N2 172.3(3) . . . . ?
C10 C11 C12 C13 -4.4(5) . . . . ?
C11 C10 C20 C21 55.5(6) . . . . ?
C11 C10 C20 C22 175.4(4) . . . . ?
C11 C10 C20 C23 -64.9(5) . . . . ?
C11 C12 C13 O1 -179.7(3) . . . . ?
C11 C12 C13 C8 5.0(5) . . . . ?
C12 N2 C36 K1 178.6(2) . . . . ?
C12 N2 C36 C37 -92.1(4) . . . . ?
C12 N2 C36 C41 84.7(4) . . . . ?
C13 O1 C1 C2 138.1(3) . . . . ?
C13 O1 C1 C6 -37.5(4) . . . . ?
C13 C8 C9 C10 -0.1(5) . . . . ?
C14 C4 C5 C6 -179.4(3) . . . . ?
C18 C7 C8 C9 22.1(5) . . . . ?
C18 C7 C8 C13 -158.6(3) . . . . ?
C19 C7 C8 C9 -98.1(4) . . . . ?
C19 C7 C8 C13 81.3(4) . . . . ?
C20 C10 C11 C12 -178.3(3) . . . . ?
C24 N1 C2 C1 -173.4(3) . . . . ?
C24 N1 C2 C3 5.1(5) . . . . ?
C24 C25 C26 C27 -1.3(6) . . . . ?
C24 C25 C33 C34 74.5(4) . . . . ?
C24 C25 C33 C35 -161.8(3) . . . . ?
C24 C29 C30 C31 121.9(4) . . . . ?
C24 C29 C30 C32 -115.3(4) . . . . ?
C25 C24 C29 C28 -5.1(5) . . . . ?
C25 C24 C29 C30 175.6(3) . . . . ?
C25 C26 C27 C28 -2.9(6) . . . . ?
C26 C25 C33 C34 -103.9(4) . . . . ?
C26 C25 C33 C35 19.9(5) . . . . ?
C26 C27 C28 C29 3.1(6) . . . . ?
C27 C28 C29 C24 0.9(6) . . . . ?
C27 C28 C29 C30 -179.8(4) . . . . ?
C28 C29 C30 C31 -57.4(5) . . . . ?
C28 C29 C30 C32 65.4(5) . . . . ?
C29 C24 C25 C26 5.3(5) . . . . ?
C29 C24 C25 C33 -173.1(3) . . . . ?
C33 C25 C26 C27 177.1(4) . . . . ?
C36 N2 C12 C11 9.2(5) . . . . ?
C36 N2 C12 C13 -174.0(3) . . . . ?
C36 C37 C38 K1 70.6(3) . . . . ?
C36 C37 C38 C39 -0.3(5) . . . . ?
C36 C37 C45 C46 -141.0(3) . . . . ?
C36 C37 C45 C47 96.1(4) . . . . ?
C36 C41 C42 C43 -113.9(4) . . . . ?
C36 C41 C42 C44 122.3(4) . . . . ?
C37 C36 C41 K1 -62.4(3) . . . . ?
C37 C36 C41 C40 2.5(5) . . . . ?
C37 C36 C41 C42 -178.9(3) . . . . ?
C37 C38 C39 K1 72.1(3) . . . . ?
C37 C38 C39 C40 1.6(6) . . . . ?
C38 C37 C45 C46 40.7(5) . . . . ?
C38 C37 C45 C47 -82.2(4) . . . . ?
C38 C39 C40 K1 67.8(3) . . . . ?
C38 C39 C40 C41 -0.9(6) . . . . ?
C39 C40 C41 K1 65.6(4) . . . . ?
C39 C40 C41 C36 -1.2(6) . . . . ?
C39 C40 C41 C42 -179.9(4) . . . . ?
C40 C41 C42 C43 64.8(5) . . . . ?
C40 C41 C42 C44 -59.1(5) . . . . ?
C41 C36 C37 K1 64.4(3) . . . . ?
C41 C36 C37 C38 -1.7(5) . . . . ?
C41 C36 C37 C45 180.0(3) . . . . ?
C45 C37 C38 K1 -111.0(3) . . . . ?
C45 C37 C38 C39 178.0(4) . . . . ?
C48 Al1 O2 C54 -169.0(3) . . . . ?
C48 C49 C50 K1 -67.5(3) . . . . ?
C48 C49 C50 C51 -0.1(6) . . . . ?
C49 C48 C53 K1 67.6(3) . . . . ?
C49 C48 C53 C52 0.1(5) . . . . ?
C49 C50 C51 K1 -66.0(3) . . . . ?
C49 C50 C51 C52 0.0(6) . . . . ?
C50 C51 C52 K1 -66.0(3) . . . . ?
C50 C51 C52 C53 0.1(6) . . . . ?
C51 C52 C53 K1 -67.2(3) . . . . ?
C51 C52 C53 C48 -0.1(6) . . . . ?
C53 C48 C49 K1 -67.8(3) . . . . ?
C53 C48 C49 C50 0.1(5) . . . . ?
C54 C55 C56 K2 67.3(3) . . . . ?
C54 C55 C56 C57 1.3(6) . . . . ?
C55 C54 C59 K2 -64.9(3) . . . . ?
C55 C54 C59 C58 3.0(5) . . . . ?
C55 C56 C57 K2 67.2(4) . . . . ?
C55 C56 C57 C58 0.8(6) . . . . ?
C56 C57 C58 K2 68.2(4) . . . . ?
C56 C57 C58 C59 -0.9(6) . . . . ?
C57 C58 C59 K2 69.5(4) . . . . ?
C57 C58 C59 C54 -1.0(6) . . . . ?
C59 C54 C55 K2 63.3(3) . . . . ?
C59 C54 C55 C56 -3.2(5) . . . . ?
C60 O3 C72 C67 36.2(4) . . . . ?
C60 O3 C72 C71 -138.9(3) . . . . ?
C60 C61 C62 C63 4.1(5) . . . . ?
C60 C65 C66 C67 33.7(4) . . . . ?
C60 C65 C66 C77 156.3(3) . . . . ?
C60 C65 C66 C78 -83.4(4) . . . . ?
C61 N3 C83 K2 -179.4(2) . . . . ?
C61 N3 C83 C84 -86.9(4) . . . . ?
C61 N3 C83 C88 87.5(4) . . . . ?
C61 C60 C65 C64 4.2(5) . . . . ?
C61 C60 C65 C66 -176.4(3) . . . . ?
C61 C62 C63 C64 -3.5(5) . . . . ?
C61 C62 C63 C73 176.6(3) . . . . ?
C62 C63 C64 C65 2.8(5) . . . . ?
C62 C63 C73 C74 -7.4(5) . . . . ?
C62 C63 C73 C75 -126.3(4) . . . . ?
C62 C63 C73 C76 114.9(4) . . . . ?
C63 C64 C65 C60 -3.0(5) . . . . ?
C63 C64 C65 C66 177.6(3) . . . . ?
C64 C63 C73 C74 172.6(4) . . . . ?
C64 C63 C73 C75 53.7(5) . . . . ?
C64 C63 C73 C76 -65.0(5) . . . . ?
C64 C65 C66 C67 -147.0(3) . . . . ?
C64 C65 C66 C77 -24.4(5) . . . . ?
C64 C65 C66 C78 95.9(4) . . . . ?
C65 C60 C61 N3 172.3(3) . . . . ?
C65 C60 C61 C62 -4.7(5) . . . . ?
C65 C66 C67 C68 146.6(3) . . . . ?
C65 C66 C67 C72 -32.7(4) . . . . ?
C66 C67 C68 C69 -179.1(3) . . . . ?
C66 C67 C72 O3 -0.6(5) . . . . ?
C66 C67 C72 C71 173.6(3) . . . . ?
C67 C68 C69 C70 2.7(6) . . . . ?
C67 C68 C69 C79 -179.6(3) . . . . ?
C68 C67 C72 O3 180.0(3) . . . . ?
C68 C67 C72 C71 -5.8(5) . . . . ?
C68 C69 C70 C71 -0.6(6) . . . . ?
C68 C69 C79 C80 -59.4(5) . . . . ?
C68 C69 C79 C81 -179.9(4) . . . . ?
C68 C69 C79 C82 60.6(5) . . . . ?
C69 C70 C71 N4 174.2(3) . . . . ?
C69 C70 C71 C72 -4.1(5) . . . . ?
C70 C69 C79 C80 118.3(4) . . . . ?
C70 C69 C79 C81 -2.2(6) . . . . ?
C70 C69 C79 C82 -121.7(4) . . . . ?
C70 C71 C72 O3 -177.6(3) . . . . ?
C70 C71 C72 C67 7.7(5) . . . . ?
C71 N4 C95 C96 -72.5(4) . . . . ?
C71 N4 C95 C100 110.1(3) . . . . ?
C72 O3 C60 C61 140.7(3) . . . . ?
C72 O3 C60 C65 -34.9(4) . . . . ?
C72 C67 C68 C69 0.2(5) . . . . ?
C73 C63 C64 C65 -177.2(3) . . . . ?
C77 C66 C67 C68 24.0(5) . . . . ?
C77 C66 C67 C72 -155.4(3) . . . . ?
C78 C66 C67 C68 -95.9(4) . . . . ?
C78 C66 C67 C72 84.7(4) . . . . ?
C79 C69 C70 C71 -178.3(3) . . . . ?
C83 N3 C61 C60 176.0(3) . . . . ?
C83 N3 C61 C62 -7.5(5) . . . . ?
C83 C84 C85 K2 68.5(3) . . . . ?
C83 C84 C85 C86 -0.3(6) . . . . ?
C83 C84 C92 C93 -125.7(4) . . . . ?
C83 C84 C92 C94 110.4(4) . . . . ?
C83 C88 C89 C90 136.1(4) . . . . ?
C83 C88 C89 C91 -100.4(4) . . . . ?
C84 C83 C88 K2 -65.5(3) . . . . ?
C84 C83 C88 C87 3.2(5) . . . . ?
C84 C83 C88 C89 -177.7(3) . . . . ?
C84 C85 C86 K2 68.4(3) . . . . ?
C84 C85 C86 C87 1.8(6) . . . . ?
C85 C84 C92 C93 56.8(5) . . . . ?
C85 C84 C92 C94 -67.1(5) . . . . ?
C85 C86 C87 K2 66.3(4) . . . . ?
C85 C86 C87 C88 -0.7(6) . . . . ?
C86 C87 C88 K2 67.4(4) . . . . ?
C86 C87 C88 C83 -1.8(6) . . . . ?
C86 C87 C88 C89 179.1(4) . . . . ?
C87 C88 C89 C90 -44.8(5) . . . . ?
C87 C88 C89 C91 78.7(4) . . . . ?
C88 C83 C84 K2 65.5(3) . . . . ?
C88 C83 C84 C85 -2.2(5) . . . . ?
C88 C83 C84 C92 -179.8(3) . . . . ?
C92 C84 C85 K2 -113.9(3) . . . . ?
C92 C84 C85 C86 177.4(4) . . . . ?
C95 N4 C71 C70 -6.6(5) . . . . ?
C95 N4 C71 C72 171.8(3) . . . . ?
C95 C96 C97 C98 -1.1(6) . . . . ?
C95 C96 C104 C105 -122.2(4) . . . . ?
C95 C96 C104 C106 116.1(4) . . . . ?
C95 C100 C101 C102 -74.5(4) . . . . ?
C95 C100 C101 C103 161.9(4) . . . . ?
C96 C95 C100 C99 -5.3(5) . . . . ?
C96 C95 C100 C101 174.1(3) . . . . ?
C96 C97 C98 C99 -2.5(7) . . . . ?
C97 C96 C104 C105 56.2(5) . . . . ?
C97 C96 C104 C106 -65.5(5) . . . . ?
C97 C98 C99 C100 2.1(7) . . . . ?
C98 C99 C100 C95 1.8(6) . . . . ?
C98 C99 C100 C101 -177.7(4) . . . . ?
C99 C100 C101 C102 105.0(4) . . . . ?
C99 C100 C101 C103 -18.7(5) . . . . ?
C100 C95 C96 C97 5.0(5) . . . . ?
C100 C95 C96 C104 -176.6(3) . . . . ?
C104 C96 C97 C98 -179.6(4) . . . . ?
C107 Al2 O4 C113 175.2(3) . . . . ?
C107 C108 C109 K2 67.9(3) . . . . ?
C107 C108 C109 C110 -0.3(6) . . . . ?
C108 C107 C112 K2 -67.6(3) . . . . ?
C108 C107 C112 C111 0.0(5) . . . . ?
C108 C109 C110 K2 66.3(3) . . . . ?
C108 C109 C110 C111 0.4(6) . . . . ?
C109 C110 C111 K2 65.3(3) . . . . ?
C109 C110 C111 C112 -0.3(6) . . . . ?
C110 C111 C112 K2 66.9(3) . . . . ?
C110 C111 C112 C107 0.2(6) . . . . ?
C112 C107 C108 K2 68.4(3) . . . . ?
C112 C107 C108 C109 0.1(5) . . . . ?
C113 C114 C115 K1 -68.7(3) . . . 2 ?
C113 C114 C115 C116 -1.7(6) . . . . ?
C114 C113 C118 K1 68.7(3) . . . 2 ?
C114 C113 C118 C117 -3.1(5) . . . . ?
C114 C115 C116 K1 -64.2(4) . . . 2 ?
C114 C115 C116 C117 0.2(7) . . . . ?
C115 C116 C117 K1 -65.1(4) . . . 2 ?
C115 C116 C117 C118 -0.2(7) . . . . ?
C116 C117 C118 K1 -68.2(4) . . . 2 ?
C116 C117 C118 C113 1.7(6) . . . . ?
C118 C113 C114 K1 -68.1(3) . . . 2 ?
C118 C113 C114 C115 3.1(5) . . . . ?
C123 C122 C121 C120 0.0 . . . . ?
C122 C123 C124 C119 0.0 . . . . ?
C122 C121 C120 C119 0.0 . . . . ?
C121 C120 C119 C124 0.0 . . . . ?
C120 C119 C124 C123 0.0 . . . . ?
C124 C123 C122 C121 0.0 . . . . ?
C129 C128 C127 C126 0.0 . . . . ?
C128 C129 C130 C125 0.0 . . . . ?
C128 C127 C126 C125 0.0 . . . . ?
C127 C126 C125 C130 0.0 . . . . ?
C126 C125 C130 C129 0.0 . . . . ?
C130 C129 C128 C127 0.0 . . . . ?
C136 C135 C134 C133 0.0 . . . . ?
C135 C136 C131 C132 0.0 . . . . ?
C135 C134 C133 C132 0.0 . . . . ?
C134 C133 C132 C131 0.0 . . . . ?
C133 C132 C131 C136 0.0 . . . . ?
C131 C136 C135 C134 0.0 . . . . ?
C141 C140 C139 C138 0.0 . . . . ?
C140 C141 C142 C137 0.0 . . . . ?
C140 C139 C138 C137 0.0 . . . . ?
C139 C138 C137 C142 0.0 . . . . ?
C138 C137 C142 C141 0.0 . . . . ?
C142 C141 C140 C139 0.0 . . . . ?
C148 C147 C146 C145 0.0 . . . . ?
C147 C148 C143 C144 0.0 . . . . ?
C147 C146 C145 C144 0.0 . . . . ?
C146 C145 C144 C143 0.0 . . . . ?
C145 C144 C143 C148 0.0 . . . . ?
C143 C148 C147 C146 0.0 . . . . ?
C149 C150 C151 C152 0.0 . . . . ?
C150 C149 C154 C153 0.0 . . . . ?
C150 C151 C152 C153 0.0 . . . . ?
C151 C152 C153 C154 0.0 . . . . ?
C152 C153 C154 C149 0.0 . . . . ?
C154 C149 C150 C151 0.0 . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.677
_oxdiff_exptl_absorpt_empirical_full_min 0.466
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound-7
_database_code_depnum_ccdc_archive 'CCDC 2432689'
loop_
_audit_author_name
_audit_author_address
'Jamie Hicks'
;Australian National University
Australia
;
_audit_update_record             
;
2025-03-20 deposited with the CCDC.	2025-05-12 downloaded from the CCDC.
;
_audit_creation_date             2025-03-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.06 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C53 H80 Al N2 O2 Si2), 2(C12 H24 K O6), 7.5(C6 H6)'
_chemical_formula_sum            'C175 H253 Al2 K2 N4 O16 Si4'
_chemical_formula_weight         2913.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         C163H230Al2K2N4O16Si4
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.57270(10)
_cell_length_b                   26.0715(4)
_cell_length_c                   28.9632(4)
_cell_angle_alpha                88.4050(10)
_cell_angle_beta                 79.7730(10)
_cell_angle_gamma                89.7800(10)
_cell_volume                     8596.53(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    49751
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      77.7850
_cell_measurement_theta_min      3.1330
_shelx_estimated_absorpt_T_max   0.827
_shelx_estimated_absorpt_T_min   0.694
_exptl_absorpt_coefficient_mu    1.316
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80382
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3158
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            131178
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.297
_diffrn_reflns_theta_min         3.102
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  27.00   0.50    0.50    --  -46.57  90.00 164.00  180
  2  ω     32.00  72.00   0.50    0.50    --   46.57 -90.00  49.00   80
  3  ω    105.00 131.00   0.50    2.50    --  107.75  90.00 164.00   52
  4  ω     50.00  76.00   0.50    2.50    --  107.75 -90.00  49.00   52
  5  ω     -5.00  28.00   0.50    0.50    --  -46.57  19.00 -90.00   66
  6  ω   -123.00 -36.00   0.50    0.50    --  -46.57 -19.00 -30.00  174
  7  ω    -13.00  27.00   0.50    0.50    --  -46.57  38.00 150.00   80
  8  ω    -22.00  27.00   0.50    0.50    --  -46.57  38.00 -60.00   98
  9  ω     -8.00  27.00   0.50    0.50    --  -46.57  19.00  60.00   70
 10  ω     -2.00  23.00   0.50    0.50    --  -46.57  19.00  90.00   50
 11  ω    -83.00 -56.00   0.50    0.50    --  -46.57 125.00-180.00   54
 12  ω    -47.00 -21.00   0.50    0.50    --  -46.57 125.00-180.00   52
 13  ω     33.00  90.00   0.50    0.50    --   46.57-125.00  30.00  114
 14  ω     81.00 106.00   0.50    2.50    --  107.75 -95.00 150.00   50
 15  ω     32.00  59.00   0.50    2.50    --  107.75 -30.00  30.00   54
 16  ω    122.00 152.00   0.50    2.50    --  107.75 125.00   0.00   60
 17  ω     35.00  60.00   0.50    2.50    --  107.75 -45.00 150.00   50
 18  ω     32.00  57.00   0.50    2.50    --  107.75 -30.00 -30.00   50
 19  ω     40.00  66.00   0.50    2.50    --  107.75 -61.00 -90.00   52
 20  ω     79.00 109.00   0.50    2.50    --  107.75 -77.00  60.00   60
 21  ω     36.00 107.00   0.50    2.50    --  107.75-101.00  76.77  142
 22  ω     33.00  58.00   0.50    2.50    --  107.75 -30.00 120.00   50
 23  ω     49.00  76.00   0.50    2.50    --  107.75 -77.00  60.00   54
 24  ω     39.00 119.00   0.50    2.50    --  107.75-133.00 -31.54  160
 25  ω     43.00  79.00   0.50    2.50    --  107.75-125.00 150.00   72
 26  ω     32.00  57.00   0.50    2.50    --  107.75 -30.00 150.00   50
 27  ω     96.00 176.00   0.50    2.50    --  107.75  45.00  30.00  160
 28  ω     37.00 112.00   0.50    2.50    --  107.75-125.00  30.00  150
 29  ω     40.00  86.00   0.50    2.50    --  107.75 -61.00-180.00   92
 30  ω     44.00  69.00   0.50    2.50    --  107.75 -95.00 150.00   50
 31  ω    125.00 171.00   0.50    2.50    --  107.75  30.00-150.00   92
 32  ω     67.00 107.00   0.50    2.50    --  107.75-100.00-174.89   80
 33  ω     47.00 105.00   0.50    2.50    --  107.75-102.00  52.89  116
 34  ω     40.00  73.00   0.50    2.50    --  107.75 -45.00 -90.00   66
 35  ω    105.00 162.00   0.50    2.50    --  107.75  15.00 -30.00  114
 36  ω     95.00 175.00   0.50    2.50    --  107.75  30.00 -90.00  160
 37  ω    103.00 178.00   0.50    2.50    --  107.75  45.00 120.00  150
 38  ω     53.00  79.00   0.50    2.50    --  107.75 -95.00-150.00   52
 39  ω     43.00 108.00   0.50    2.50    --  107.75-102.00 -51.84  130
 40  ω     99.00 172.00   0.50    2.50    --  107.75 125.00 120.00  146
 41  ω     50.00 111.00   0.50    2.50    --  107.75-125.00 -60.00  122
 42  ω     56.00  93.00   0.50    2.50    --  107.75 -61.00  60.00   74
 43  ω     39.00  73.00   0.50    2.50    --  107.75 -45.00 120.00   68
 44  ω     37.00 104.00   0.50    2.50    --  107.75 -95.00-120.00  134
 45  ω     48.00  73.00   0.50    2.50    --  107.75 -95.00 -30.00   50
 46  ω     81.00 106.00   0.50    2.50    --  107.75 -95.00 -30.00   50
 47  ω     78.00 106.00   0.50    2.50    --  107.75 -95.00 120.00   56
 48  ω     41.00  66.00   0.50    2.50    --  107.75-125.00-180.00   50
 49  ω     73.00 111.00   0.50    2.50    --  107.75-125.00-180.00   76
 50  ω     99.00 136.00   0.50    2.50    --  107.75  45.00  90.00   74
;
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                29802
_reflns_number_total             35979
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.286
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1899
_refine_ls_number_reflns         35979
_refine_ls_number_restraints     253
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0745
_refine_ls_restrained_S_all      1.030
_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)+(0.1221P)²+5.2336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2061
_refine_ls_wR_factor_ref         0.2170
_refine_special_details          ?
_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. Restrained distances
 C99-C98 = C100-C98
 1.53 with sigma of 0.008
 C79-C81 = C82-C79 = C80-C79 = C80A-C79A = C81A-C79A = C82A-C79A
 1.53 with sigma of 0.008
 C99-C100
 2.53 with sigma of 0.008
 C81-C82
 2.53 with sigma of 0.008
 C82-C80
 2.53 with sigma of 0.008
 C80-C81
 2.53 with sigma of 0.008
 C81A-C82A
 2.53 with sigma of 0.008
 C82A-C80A
 2.53 with sigma of 0.008
 C80A-C81A
 2.53 with sigma of 0.008
 C69-C79A \\sim C69-C79
 with sigma of 0.02
 C79A-C82A \\sim C79-C82
 with sigma of 0.02
 C79A-C80A \\sim C79-C80
 with sigma of 0.02
 C79A-C81A \\sim C79-C81
 with sigma of 0.02
 C69-C82A \\sim C69-C82
 with sigma of 0.04
 C69-C80A \\sim C69-C80
 with sigma of 0.04
 C69-C81A \\sim C69-C81
 with sigma of 0.04
 C82A-C80A \\sim C82-C80
 with sigma of 0.04
 C82A-C81A \\sim C82-C81
 with sigma of 0.04
 C80A-C81A \\sim C80-C81
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C176 \\sim C181 \\sim C180 \\sim C179 \\sim C178 \\sim C177: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C166 \\sim C165 \\sim C164 \\sim C169 \\sim C168 \\sim C167: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C186 \\sim C185 \\sim C184 \\sim C183 \\sim C182 \\sim C187: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C170 \\sim C175 \\sim C174 \\sim C173 \\sim C172 \\sim C171: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C161 \\sim C162 \\sim C163 \\sim C158 \\sim C159 \\sim C160: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C146 \\sim C145 \\sim C144 \\sim C143 \\sim C148 \\sim C147: within 2A with
sigma of 0.05 and sigma for terminal atoms of 0.1 within 2A
C79 \\sim C80 \\sim C81 \\sim C82: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
C79A \\sim C80A \\sim C81A \\sim C82A: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
Uanis(C79A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(C170)=Sof(H170)=Sof(C175)=Sof(H175)=Sof(C174)=Sof(H174)=Sof(C173)=
 Sof(H173)=Sof(C172)=Sof(H172)=Sof(C171)=Sof(H171)=Sof(C176)=Sof(H176)=
 Sof(C181)=Sof(H181)=Sof(C180)=Sof(H180)=Sof(C179)=Sof(H179)=Sof(C178)=
 Sof(H178)=Sof(C177)=Sof(H177)=1-FVAR(1)
 Sof(C166)=Sof(H166)=Sof(C165)=Sof(H165)=Sof(C164)=Sof(H164)=Sof(C169)=
 Sof(H169)=Sof(C168)=Sof(H168)=Sof(C167)=Sof(H167)=Sof(C186)=Sof(H186)=
 Sof(C185)=Sof(H185)=Sof(C184)=Sof(H184)=Sof(C183)=Sof(H183)=Sof(C182)=
 Sof(H182)=Sof(C187)=Sof(H187)=FVAR(1)
 Sof(C79)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=Sof(C81)=Sof(H81A)=Sof(H81B)=
 Sof(H81C)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=1-FVAR(2)
 Sof(C79A)=Sof(C80A)=Sof(H80D)=Sof(H80E)=Sof(H80F)=Sof(C81A)=Sof(H81D)=
 Sof(H81E)=Sof(H81F)=Sof(C82A)=Sof(H82D)=Sof(H82E)=Sof(H82F)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C24(H24), C27(H27), C30(H30), C33(H33), C36(H36), C39(H39), C89(H89),
 C92(H92), C95(H95), C98(H98), C101(H101), C104(H104)
5.b Secondary CH2 refined with riding coordinates:
 C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B), C58(H58A,
 H58B), C59(H59A,H59B), C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B),
 C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C119(H11A,H11B), C120(H12A,
 H12B), C121(H12C,H12D), C122(H12E,H12F), C123(H12G,H12H), C124(H12I,H12J),
 C125(H12K,H12L), C126(H12M,H12N), C127(H12O,H12P), C128(H12Q,H12R), C129(H12S,
 H12T), C130(H13A,H13B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C11(H11), C43(H43), C45(H45), C46(H46), C47(H47),
 C49(H49), C50(H50), C51(H51), C52(H52), C53(H53), C68(H68), C70(H70), C74(H74),
  C76(H76), C108(H108), C110(H110), C111(H111), C112(H112), C114(H114),
 C115(H115), C116(H116), C117(H117), C118(H118), C136(H136), C131(H131),
 C132(H132), C133(H133), C134(H134), C135(H135), C137(H137), C138(H138),
 C139(H139), C140(H140), C141(H141), C142(H142), C146(H146), C145(H145),
 C144(H144), C143(H143), C148(H148), C147(H147), C154(H154), C153(H153),
 C152(H152), C151(H151), C150(H150), C149(H149), C155(H155), C156(H156),
 C157(H157), C161(H161), C162(H162), C163(H163), C158(H158), C159(H159),
 C160(H160), C166(H166), C165(H165), C164(H164), C169(H169), C168(H168),
 C167(H167), C170(H170), C175(H175), C174(H174), C173(H173), C172(H172),
 C171(H171), C176(H176), C181(H181), C180(H180), C179(H179), C178(H178),
 C177(H177), C186(H186), C185(H185), C184(H184), C183(H183), C182(H182),
 C187(H187)
5.d Fitted hexagon refined as free rotating group:
 C136(C131,C132,C133,C134,C135), C146(C145,C144,C143,C148,C147), C154(C153,
 C152,C151,C150,C149), C161(C162,C163,C158,C159,C160), C166(C165,C164,C169,C168,
 C167), C170(C175,C174,C173,C172,C171), C176(C181,C180,C179,C178,C177),
 C186(C185,C184,C183,C182,C187)
5.e Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,
 H23B,H23C), 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), C80(H80A,H80B,H80C), C80A(H80D,H80E,H80F),
 C81(H81A,H81B,H81C), C81A(H81D,H81E,H81F), C82(H82A,H82B,H82C), C82A(H82D,H82E,
 H82F), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C86(H86A,H86B,H86C), C87(H87A,
 H87B,H87C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C),
 C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C96(H96A,H96B,H96C), C97(H97A,H97B,
 H97C), C99(H99A,H99B,H99C), C100(H10A,H10B,H10C), C102(H10D,H10E,H10F),
 C103(H10G,H10H,H10I), C105(H10J,H10K,H10L), C106(H10M,H10N,H10O)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.59711(5) 0.21355(2) 0.57572(2) 0.04782(14) Uani 1 1 d . . . . .
K2 K 1.04422(7) 0.28629(2) 0.08099(2) 0.06010(17) Uani 1 1 d . . . . .
Si1 Si -0.20838(5) 0.17715(2) 0.85825(2) 0.03488(13) Uani 1 1 d . . . . .
Si2 Si -0.18672(5) 0.41052(2) 0.81912(3) 0.03975(15) Uani 1 1 d . . . . .
Si3 Si 1.37734(5) 0.08938(3) 0.27601(3) 0.04189(15) Uani 1 1 d . . . . .
Si4 Si 1.36596(5) 0.31883(2) 0.31926(2) 0.03579(13) Uani 1 1 d . . . . .
Al1 Al 1.28338(5) 0.19548(3) 0.33437(2) 0.03475(14) Uani 1 1 d . . . . .
H H 1.411(2) 0.1926(10) 0.3341(9) 0.032(6) Uiso 1 1 d . . . . .
Al2 Al -0.10701(5) 0.28671(2) 0.80427(2) 0.03270(14) Uani 1 1 d . . . . .
HA H -0.239(2) 0.2874(9) 0.8043(9) 0.027(6) Uiso 1 1 d . . . . .
O1 O 0.04583(12) 0.29452(6) 0.83818(5) 0.0333(3) Uani 1 1 d . . . . .
O2 O 0.12672(17) 0.17142(8) 0.66298(7) 0.0544(5) Uani 1 1 d . . . . .
O3 O 0.44931(18) 0.21944(9) 0.50959(7) 0.0568(5) Uani 1 1 d . . . . .
O4 O 0.6062(2) 0.13684(9) 0.50929(8) 0.0621(5) Uani 1 1 d . . . . .
O5 O 0.7803(2) 0.14115(9) 0.56511(9) 0.0666(6) Uani 1 1 d . . . . .
O6 O 0.73954(19) 0.20448(11) 0.64264(8) 0.0695(6) Uani 1 1 d . . . . .
O7 O 0.5776(2) 0.28705(10) 0.64391(8) 0.0678(6) Uani 1 1 d . . . . .
O8 O 0.40522(19) 0.28006(8) 0.58813(8) 0.0590(5) Uani 1 1 d . . . . .
O9 O 1.12620(13) 0.20174(6) 0.30531(5) 0.0337(3) Uani 1 1 d . . . . .
O10 O 1.04943(17) 0.24388(9) 0.50798(7) 0.0562(5) Uani 1 1 d . . . . .
O11 O 1.0461(3) 0.27239(13) 0.17628(9) 0.0885(9) Uani 1 1 d . . . . .
O12 O 0.9862(3) 0.36844(11) 0.14077(9) 0.0801(8) Uani 1 1 d . . . . .
O13 O 0.9479(2) 0.37507(9) 0.04802(9) 0.0702(6) Uani 1 1 d . . . . .
O14 O 1.0503(2) 0.30246(10) -0.01541(7) 0.0660(6) Uani 1 1 d . . . . .
O15 O 1.1078(2) 0.20558(10) 0.02002(10) 0.0728(6) Uani 1 1 d . . . . .
O16 O 1.1559(3) 0.20135(11) 0.11132(12) 0.0876(8) Uani 1 1 d . . . . .
N1 N -0.09281(15) 0.21923(7) 0.83785(7) 0.0336(4) Uani 1 1 d . . . . .
N2 N -0.08366(16) 0.36177(7) 0.80904(7) 0.0359(4) Uani 1 1 d . . . . .
N3 N 1.26688(16) 0.12824(8) 0.30497(8) 0.0402(4) Uani 1 1 d . . . . .
N4 N 1.25826(16) 0.27127(7) 0.32623(7) 0.0346(4) Uani 1 1 d . . . . .
C1 C 0.10352(18) 0.24765(8) 0.83587(7) 0.0313(4) Uani 1 1 d . . . . .
C2 C 0.02523(18) 0.20644(9) 0.83685(7) 0.0331(4) Uani 1 1 d . . . . .
C3 C 0.0781(2) 0.15814(9) 0.83534(9) 0.0385(5) Uani 1 1 d . . . . .
H3 H 0.030653 0.128585 0.834796 0.046 Uiso 1 1 calc R U . . .
C4 C 0.1991(2) 0.15168(9) 0.83459(9) 0.0407(5) Uani 1 1 d . . . . .
C5 C 0.27055(19) 0.19482(9) 0.83239(9) 0.0383(5) Uani 1 1 d . . . . .
H5 H 0.352677 0.190560 0.830918 0.046 Uiso 1 1 calc R U . . .
C6 C 0.22360(18) 0.24442(9) 0.83230(8) 0.0335(4) Uani 1 1 d . . . . .
C7 C 0.29576(18) 0.29398(9) 0.83016(8) 0.0362(5) Uani 1 1 d . . . . .
C8 C 0.23097(19) 0.33695(9) 0.80856(8) 0.0352(4) Uani 1 1 d . . . . .
C9 C 0.28491(19) 0.37970(9) 0.78364(9) 0.0389(5) Uani 1 1 d . . . . .
H9 H 0.368045 0.382617 0.778393 0.047 Uiso 1 1 calc R U . . .
C10 C 0.2189(2) 0.41801(9) 0.76639(9) 0.0393(5) Uani 1 1 d . . . . .
C11 C 0.0957(2) 0.41408(9) 0.77465(9) 0.0395(5) Uani 1 1 d . . . . .
H11 H 0.051235 0.440357 0.762628 0.047 Uiso 1 1 calc R U . . .
C12 C 0.03690(19) 0.37286(9) 0.79989(8) 0.0354(4) Uani 1 1 d . . . . .
C13 C 0.10993(18) 0.33588(8) 0.81541(8) 0.0334(4) Uani 1 1 d . . . . .
C14 C 0.2465(2) 0.09676(10) 0.83792(12) 0.0509(6) Uani 1 1 d . . . . .
C15 C 0.2154(3) 0.06468(12) 0.79821(14) 0.0632(8) Uani 1 1 d . . . . .
H15A H 0.129850 0.062179 0.801472 0.095 Uiso 1 1 calc R U . . .
H15B H 0.248740 0.030211 0.799928 0.095 Uiso 1 1 calc R U . . .
H15C H 0.247774 0.081152 0.767869 0.095 Uiso 1 1 calc R U . . .
C16 C 0.3799(3) 0.09537(12) 0.83444(17) 0.0717(10) Uani 1 1 d . . . . .
H16A H 0.417390 0.111736 0.804706 0.108 Uiso 1 1 calc R U . . .
H16B H 0.406071 0.059653 0.835751 0.108 Uiso 1 1 calc R U . . .
H16C H 0.401687 0.113837 0.860643 0.108 Uiso 1 1 calc R U . . .
C17 C 0.1919(3) 0.07286(11) 0.88575(13) 0.0619(8) Uani 1 1 d . . . . .
H17A H 0.212612 0.093577 0.910804 0.093 Uiso 1 1 calc R U . . .
H17B H 0.221832 0.037908 0.888517 0.093 Uiso 1 1 calc R U . . .
H17C H 0.106280 0.071821 0.888505 0.093 Uiso 1 1 calc R U . . .
C18 C 0.4200(2) 0.28640(11) 0.80230(12) 0.0517(6) Uani 1 1 d . . . . .
H18A H 0.458871 0.258513 0.816986 0.078 Uiso 1 1 calc R U . . .
H18B H 0.465127 0.318155 0.802120 0.078 Uiso 1 1 calc R U . . .
H18C H 0.415350 0.277693 0.769978 0.078 Uiso 1 1 calc R U . . .
C19 C 0.3055(3) 0.30937(11) 0.88039(10) 0.0493(6) Uani 1 1 d . . . . .
H19A H 0.226724 0.314094 0.898745 0.074 Uiso 1 1 calc R U . . .
H19B H 0.349776 0.341518 0.879055 0.074 Uiso 1 1 calc R U . . .
H19C H 0.346348 0.282277 0.895267 0.074 Uiso 1 1 calc R U . . .
C20 C 0.2758(2) 0.46342(10) 0.73599(11) 0.0484(6) Uani 1 1 d . . . . .
C21 C 0.4097(3) 0.46334(13) 0.73112(16) 0.0705(10) Uani 1 1 d . . . . .
H21A H 0.441114 0.431159 0.717314 0.106 Uiso 1 1 calc R U . . .
H21B H 0.431250 0.466480 0.762158 0.106 Uiso 1 1 calc R U . . .
H21C H 0.442569 0.492321 0.710780 0.106 Uiso 1 1 calc R U . . .
C22 C 0.2276(3) 0.51411(11) 0.75646(13) 0.0591(7) Uani 1 1 d . . . . .
H22A H 0.265783 0.542702 0.736964 0.089 Uiso 1 1 calc R U . . .
H22B H 0.243373 0.516645 0.788462 0.089 Uiso 1 1 calc R U . . .
H22C H 0.142703 0.515514 0.757095 0.089 Uiso 1 1 calc R U . . .
C23 C 0.2462(3) 0.45917(13) 0.68645(11) 0.0617(7) Uani 1 1 d . . . . .
H23A H 0.160769 0.458095 0.688580 0.092 Uiso 1 1 calc R U . . .
H23B H 0.280840 0.427723 0.672216 0.092 Uiso 1 1 calc R U . . .
H23C H 0.278127 0.488969 0.667048 0.092 Uiso 1 1 calc R U . . .
C24 C -0.2635(2) 0.14120(10) 0.81022(10) 0.0457(5) Uani 1 1 d . . . . .
H24 H -0.333653 0.120925 0.825697 0.055 Uiso 1 1 calc R U . . .
C25 C -0.1742(3) 0.10283(12) 0.78563(12) 0.0585(7) Uani 1 1 d . . . . .
H25A H -0.103259 0.121190 0.770410 0.088 Uiso 1 1 calc R U . . .
H25B H -0.208315 0.084902 0.761939 0.088 Uiso 1 1 calc R U . . .
H25C H -0.153918 0.077841 0.808802 0.088 Uiso 1 1 calc R U . . .
C26 C -0.3041(3) 0.17666(13) 0.77347(11) 0.0580(7) Uani 1 1 d . . . . .
H26A H -0.365686 0.199492 0.788865 0.087 Uiso 1 1 calc R U . . .
H26B H -0.335053 0.156080 0.750618 0.087 Uiso 1 1 calc R U . . .
H26C H -0.237459 0.197192 0.757327 0.087 Uiso 1 1 calc R U . . .
C27 C -0.3336(2) 0.21769(10) 0.88982(9) 0.0411(5) Uani 1 1 d . . . . .
H27 H -0.337012 0.249356 0.869818 0.049 Uiso 1 1 calc R U . . .
C28 C -0.4559(2) 0.19310(12) 0.89676(11) 0.0523(6) Uani 1 1 d . . . . .
H28A H -0.456913 0.161800 0.916370 0.078 Uiso 1 1 calc R U . . .
H28B H -0.474463 0.184502 0.866176 0.078 Uiso 1 1 calc R U . . .
H28C H -0.514388 0.217283 0.912180 0.078 Uiso 1 1 calc R U . . .
C29 C -0.3094(3) 0.23556(13) 0.93735(11) 0.0586(7) Uani 1 1 d . . . . .
H29A H -0.365160 0.262621 0.948994 0.088 Uiso 1 1 calc R U . . .
H29B H -0.229138 0.248936 0.933432 0.088 Uiso 1 1 calc R U . . .
H29C H -0.318489 0.206502 0.959905 0.088 Uiso 1 1 calc R U . . .
C30 C -0.1699(2) 0.12348(10) 0.89984(10) 0.0481(6) Uani 1 1 d . . . . .
H30 H -0.116487 0.099657 0.879631 0.058 Uiso 1 1 calc R U . . .
C31 C -0.1027(3) 0.13969(13) 0.93812(11) 0.0611(7) Uani 1 1 d . . . . .
H31A H -0.033627 0.159839 0.923849 0.092 Uiso 1 1 calc R U . . .
H31B H -0.077690 0.109064 0.954079 0.092 Uiso 1 1 calc R U . . .
H31C H -0.153929 0.160521 0.960912 0.092 Uiso 1 1 calc R U . . .
C32 C -0.2770(3) 0.09128(12) 0.92190(13) 0.0641(8) Uani 1 1 d . . . . .
H32A H -0.331231 0.112353 0.943369 0.096 Uiso 1 1 calc R U . . .
H32B H -0.251433 0.061850 0.939329 0.096 Uiso 1 1 calc R U . . .
H32C H -0.316778 0.079014 0.897131 0.096 Uiso 1 1 calc R U . . .
C33 C -0.2432(2) 0.43595(11) 0.76475(11) 0.0531(7) Uani 1 1 d . . . . .
H33 H -0.308399 0.460312 0.776028 0.064 Uiso 1 1 calc R U . . .
C34 C -0.2966(3) 0.39289(13) 0.74042(12) 0.0606(8) Uani 1 1 d . . . . .
H34A H -0.235739 0.367665 0.729247 0.091 Uiso 1 1 calc R U . . .
H34B H -0.328537 0.407310 0.713719 0.091 Uiso 1 1 calc R U . . .
H34C H -0.359679 0.376120 0.762711 0.091 Uiso 1 1 calc R U . . .
C35 C -0.1537(3) 0.46580(15) 0.72884(14) 0.0694(9) Uani 1 1 d . . . . .
H35A H -0.120460 0.493676 0.744394 0.104 Uiso 1 1 calc R U . . .
H35B H -0.192502 0.480196 0.703971 0.104 Uiso 1 1 calc R U . . .
H35C H -0.090634 0.442663 0.715144 0.104 Uiso 1 1 calc R U . . .
C36 C -0.3198(2) 0.38427(11) 0.86080(12) 0.0533(7) Uani 1 1 d . . . . .
H36 H -0.338298 0.350742 0.847804 0.064 Uiso 1 1 calc R U . . .
C37 C -0.2958(4) 0.37167(19) 0.90997(15) 0.0846(12) Uani 1 1 d . . . . .
H37A H -0.223953 0.351172 0.907720 0.127 Uiso 1 1 calc R U . . .
H37B H -0.361969 0.352159 0.927823 0.127 Uiso 1 1 calc R U . . .
H37C H -0.286052 0.403592 0.925957 0.127 Uiso 1 1 calc R U . . .
C38 C -0.4318(3) 0.41650(14) 0.86399(17) 0.0740(10) Uani 1 1 d . . . . .
H38A H -0.417481 0.450779 0.874831 0.111 Uiso 1 1 calc R U . . .
H38B H -0.495290 0.399861 0.886199 0.111 Uiso 1 1 calc R U . . .
H38C H -0.454370 0.419455 0.832966 0.111 Uiso 1 1 calc R U . . .
C39 C -0.1203(2) 0.46817(10) 0.84460(10) 0.0472(6) Uani 1 1 d . . . . .
H39 H -0.059177 0.482439 0.818674 0.057 Uiso 1 1 calc R U . . .
C40 C -0.2077(3) 0.51205(12) 0.85809(14) 0.0639(8) Uani 1 1 d . . . . .
H40A H -0.249883 0.519593 0.832182 0.096 Uiso 1 1 calc R U . . .
H40B H -0.165111 0.542719 0.864452 0.096 Uiso 1 1 calc R U . . .
H40C H -0.264026 0.501812 0.886226 0.096 Uiso 1 1 calc R U . . .
C41 C -0.0556(3) 0.45433(12) 0.88492(12) 0.0604(7) Uani 1 1 d . . . . .
H41A H -0.112851 0.445826 0.913273 0.091 Uiso 1 1 calc R U . . .
H41B H -0.007876 0.483593 0.890828 0.091 Uiso 1 1 calc R U . . .
H41C H -0.004603 0.424697 0.876493 0.091 Uiso 1 1 calc R U . . .
C42 C -0.01361(19) 0.27488(9) 0.73959(8) 0.0372(5) Uani 1 1 d . . . . .
C43 C 0.0290(2) 0.22673(10) 0.72375(8) 0.0399(5) Uani 1 1 d . . . . .
H43 H 0.016557 0.197790 0.744696 0.048 Uiso 1 1 calc R U . . .
C44 C 0.0886(2) 0.22039(11) 0.67832(9) 0.0453(5) Uani 1 1 d . . . . .
C45 C 0.1066(3) 0.26086(13) 0.64610(10) 0.0570(7) Uani 1 1 d . . . . .
H45 H 0.146548 0.256021 0.614923 0.068 Uiso 1 1 calc R U . . .
C46 C 0.0650(3) 0.30856(13) 0.66046(10) 0.0580(7) Uani 1 1 d . . . . .
H46 H 0.076292 0.337043 0.638956 0.070 Uiso 1 1 calc R U . . .
C47 C 0.0067(2) 0.31526(11) 0.70615(9) 0.0444(5) Uani 1 1 d . . . . .
H47 H -0.020437 0.348585 0.715091 0.053 Uiso 1 1 calc R U . . .
C48 C 0.2432(2) 0.16053(11) 0.66350(10) 0.0475(6) Uani 1 1 d . . . . .
C49 C 0.2973(3) 0.17337(14) 0.70072(12) 0.0617(8) Uani 1 1 d . . . . .
H49 H 0.255181 0.191604 0.726327 0.074 Uiso 1 1 calc R U . . .
C50 C 0.4127(3) 0.15944(16) 0.70024(15) 0.0724(9) Uani 1 1 d . . . . .
H50 H 0.450592 0.168331 0.725450 0.087 Uiso 1 1 calc R U . . .
C51 C 0.4736(3) 0.13239(15) 0.66285(18) 0.0801(12) Uani 1 1 d . . . . .
H51 H 0.552810 0.122493 0.662639 0.096 Uiso 1 1 calc R U . . .
C52 C 0.4195(3) 0.12010(13) 0.62653(16) 0.0750(11) Uani 1 1 d . . . . .
H52 H 0.461522 0.101672 0.601048 0.090 Uiso 1 1 calc R U . . .
C53 C 0.3036(3) 0.13417(11) 0.62626(12) 0.0579(7) Uani 1 1 d . . . . .
H53 H 0.266666 0.125697 0.600695 0.069 Uiso 1 1 calc R U . . .
C54 C 0.4346(3) 0.17356(15) 0.48665(11) 0.0645(8) Uani 1 1 d . . . . .
H54A H 0.394005 0.180659 0.459800 0.077 Uiso 1 1 calc R U . . .
H54B H 0.386359 0.148994 0.508613 0.077 Uiso 1 1 calc R U . . .
C55 C 0.5524(3) 0.15157(14) 0.46987(11) 0.0677(9) Uani 1 1 d . . . . .
H55A H 0.544996 0.121234 0.450785 0.081 Uiso 1 1 calc R U . . .
H55B H 0.602130 0.177285 0.449850 0.081 Uiso 1 1 calc R U . . .
C56 C 0.7167(3) 0.11383(14) 0.49619(14) 0.0731(9) Uani 1 1 d . . . . .
H56A H 0.771667 0.138581 0.477299 0.088 Uiso 1 1 calc R U . . .
H56B H 0.709612 0.083733 0.476776 0.088 Uiso 1 1 calc R U . . .
C57 C 0.7619(3) 0.09772(14) 0.53819(17) 0.0784(11) Uani 1 1 d . . . . .
H57A H 0.705415 0.073923 0.557525 0.094 Uiso 1 1 calc R U . . .
H57B H 0.837031 0.079219 0.529038 0.094 Uiso 1 1 calc R U . . .
C58 C 0.8261(3) 0.12898(17) 0.60570(15) 0.0758(11) Uani 1 1 d . . . . .
H58A H 0.900123 0.109531 0.597398 0.091 Uiso 1 1 calc R U . . .
H58B H 0.769537 0.107334 0.627457 0.091 Uiso 1 1 calc R U . . .
C59 C 0.8484(3) 0.17711(19) 0.62865(13) 0.0776(12) Uani 1 1 d . . . . .
H59A H 0.884323 0.169052 0.656559 0.093 Uiso 1 1 calc R U . . .
H59B H 0.903927 0.198903 0.606620 0.093 Uiso 1 1 calc R U . . .
C60 C 0.7523(3) 0.25123(18) 0.66434(12) 0.0784(11) Uani 1 1 d . . . . .
H60A H 0.796397 0.276005 0.641324 0.094 Uiso 1 1 calc R U . . .
H60B H 0.796553 0.245697 0.690316 0.094 Uiso 1 1 calc R U . . .
C61 C 0.6337(4) 0.27192(18) 0.68284(12) 0.0782(11) Uani 1 1 d . . . . .
H61A H 0.586007 0.245393 0.702615 0.094 Uiso 1 1 calc R U . . .
H61B H 0.640724 0.301884 0.702427 0.094 Uiso 1 1 calc R U . . .
C62 C 0.4628(4) 0.30591(17) 0.65868(14) 0.0784(11) Uani 1 1 d . . . . .
H62A H 0.464530 0.334814 0.680006 0.094 Uiso 1 1 calc R U . . .
H62B H 0.412212 0.278519 0.675835 0.094 Uiso 1 1 calc R U . . .
C63 C 0.4158(4) 0.32336(14) 0.61689(17) 0.0791(11) Uani 1 1 d . . . . .
H63A H 0.337878 0.339405 0.626582 0.095 Uiso 1 1 calc R U . . .
H63B H 0.469006 0.349289 0.598794 0.095 Uiso 1 1 calc R U . . .
C64 C 0.3588(3) 0.29270(15) 0.54742(13) 0.0670(9) Uani 1 1 d . . . . .
H64A H 0.414294 0.315129 0.526027 0.080 Uiso 1 1 calc R U . . .
H64B H 0.283696 0.311360 0.555987 0.080 Uiso 1 1 calc R U . . .
C65 C 0.3393(3) 0.24499(16) 0.52400(11) 0.0657(9) Uani 1 1 d . . . . .
H65A H 0.285487 0.222277 0.545801 0.079 Uiso 1 1 calc R U . . .
H65B H 0.302598 0.252951 0.496278 0.079 Uiso 1 1 calc R U . . .
C66 C 1.06860(19) 0.15489(9) 0.31245(8) 0.0345(4) Uani 1 1 d . . . . .
C67 C 1.14773(19) 0.11451(9) 0.31195(9) 0.0389(5) Uani 1 1 d . . . . .
C68 C 1.0968(2) 0.06607(10) 0.32126(10) 0.0453(5) Uani 1 1 d . . . . .
H68 H 1.145881 0.037054 0.322962 0.054 Uiso 1 1 calc R U . . .
C69 C 0.9739(2) 0.05916(10) 0.32822(11) 0.0477(6) Uani 1 1 d D . . . .
C70 C 0.9015(2) 0.10154(10) 0.32757(10) 0.0443(5) Uani 1 1 d . . . . .
H70 H 0.818857 0.096751 0.331948 0.053 Uiso 1 1 calc R U . . .
C71 C 0.94777(19) 0.15132(9) 0.32057(8) 0.0361(4) Uani 1 1 d . . . . .
C72 C 0.87265(19) 0.19955(9) 0.31998(9) 0.0383(5) Uani 1 1 d . . . . .
C73 C 0.94297(19) 0.24628(9) 0.33040(8) 0.0334(4) Uani 1 1 d . . . . .
C74 C 0.8910(2) 0.29265(9) 0.34697(8) 0.0368(5) Uani 1 1 d . . . . .
H74 H 0.808145 0.296412 0.351026 0.044 Uiso 1 1 calc R U . . .
C75 C 0.9590(2) 0.33306(9) 0.35751(8) 0.0375(5) Uani 1 1 d . . . . .
C76 C 1.0814(2) 0.32698(9) 0.35228(8) 0.0358(4) Uani 1 1 d . . . . .
H76 H 1.126789 0.353863 0.361559 0.043 Uiso 1 1 calc R U . . .
C77 C 1.13864(19) 0.28282(8) 0.33391(7) 0.0326(4) Uani 1 1 d . . . . .
C78 C 1.06363(18) 0.24439(8) 0.32339(7) 0.0320(4) Uani 1 1 d . . . . .
C79 C 0.9160(10) 0.0053(4) 0.3381(4) 0.074(4) Uani 0.301(14) 1 d D U P A 2
C79A C 0.9240(4) 0.0046(2) 0.3384(2) 0.0577(17) Uani 0.699(14) 1 d D U P A 1
C80 C 0.8212(14) -0.0002(5) 0.3074(6) 0.072(4) Uani 0.301(14) 1 d D U P A 2
H80A H 0.760652 0.025993 0.315669 0.109 Uiso 0.301(14) 1 calc R U P A 2
H80B H 0.785570 -0.034359 0.312817 0.109 Uiso 0.301(14) 1 calc R U P A 2
H80C H 0.857113 0.004274 0.274288 0.109 Uiso 0.301(14) 1 calc R U P A 2
C80A C 0.7934(4) 0.0020(3) 0.3336(4) 0.095(3) Uani 0.699(14) 1 d D U P A 1
H80D H 0.744582 0.014312 0.362335 0.142 Uiso 0.699(14) 1 calc R U P A 1
H80E H 0.772349 -0.033600 0.328792 0.142 Uiso 0.699(14) 1 calc R U P A 1
H80F H 0.780468 0.023535 0.306783 0.142 Uiso 0.699(14) 1 calc R U P A 1
C81 C 0.8593(19) 0.0024(6) 0.3903(4) 0.091(5) Uani 0.301(14) 1 d D U P A 2
H81A H 0.788780 0.023874 0.395481 0.137 Uiso 0.301(14) 1 calc R U P A 2
H81B H 0.915291 0.014653 0.409288 0.137 Uiso 0.301(14) 1 calc R U P A 2
H81C H 0.837811 -0.033246 0.399549 0.137 Uiso 0.301(14) 1 calc R U P A 2
C81A C 0.9345(8) -0.0108(3) 0.3894(2) 0.094(2) Uani 0.699(14) 1 d D U P A 1
H81D H 0.904102 -0.045644 0.396706 0.141 Uiso 0.699(14) 1 calc R U P A 1
H81E H 0.889018 0.013169 0.411016 0.141 Uiso 0.699(14) 1 calc R U P A 1
H81F H 1.017181 -0.009584 0.392914 0.141 Uiso 0.699(14) 1 calc R U P A 1
C82 C 1.0094(11) -0.0365(5) 0.3273(8) 0.084(5) Uani 0.301(14) 1 d D U P A 2
H82A H 1.057866 -0.029148 0.296484 0.126 Uiso 0.301(14) 1 calc R U P A 2
H82B H 0.970968 -0.069863 0.327036 0.126 Uiso 0.301(14) 1 calc R U P A 2
H82C H 1.059065 -0.037116 0.351383 0.126 Uiso 0.301(14) 1 calc R U P A 2
C82A C 0.9927(6) -0.0341(3) 0.3048(3) 0.081(2) Uani 0.699(14) 1 d D U P A 1
H82D H 0.962327 -0.068727 0.313267 0.122 Uiso 0.699(14) 1 calc R U P A 1
H82E H 1.076066 -0.032745 0.307068 0.122 Uiso 0.699(14) 1 calc R U P A 1
H82F H 0.983339 -0.025304 0.272494 0.122 Uiso 0.699(14) 1 calc R U P A 1
C83 C 0.7606(2) 0.19409(12) 0.35677(14) 0.0630(9) Uani 1 1 d . . . . .
H83A H 0.781342 0.188583 0.387891 0.094 Uiso 1 1 calc R U . . .
H83B H 0.714918 0.164757 0.349469 0.094 Uiso 1 1 calc R U . . .
H83C H 0.713641 0.225433 0.356516 0.094 Uiso 1 1 calc R U . . .
C84 C 0.8398(4) 0.20669(13) 0.27094(13) 0.0681(9) Uani 1 1 d . . . . .
H84A H 0.787835 0.236432 0.270687 0.102 Uiso 1 1 calc R U . . .
H84B H 0.799408 0.175890 0.263376 0.102 Uiso 1 1 calc R U . . .
H84C H 0.911243 0.212306 0.247552 0.102 Uiso 1 1 calc R U . . .
C85 C 0.9062(2) 0.38476(10) 0.37488(10) 0.0459(5) Uani 1 1 d . . . . .
C86 C 0.7726(3) 0.38621(12) 0.37943(13) 0.0592(7) Uani 1 1 d . . . . .
H86A H 0.751028 0.379251 0.348986 0.089 Uiso 1 1 calc R U . . .
H86B H 0.743740 0.420199 0.389550 0.089 Uiso 1 1 calc R U . . .
H86C H 0.737513 0.360117 0.402660 0.089 Uiso 1 1 calc R U . . .
C87 C 0.9364(3) 0.39545(11) 0.42330(11) 0.0552(7) Uani 1 1 d . . . . .
H87A H 0.903350 0.368245 0.445753 0.083 Uiso 1 1 calc R U . . .
H87B H 0.903153 0.428585 0.434006 0.083 Uiso 1 1 calc R U . . .
H87C H 1.021868 0.396341 0.421000 0.083 Uiso 1 1 calc R U . . .
C88 C 0.9591(3) 0.42724(11) 0.33984(13) 0.0617(8) Uani 1 1 d . . . . .
H88A H 1.044726 0.427194 0.337050 0.093 Uiso 1 1 calc R U . . .
H88B H 0.928020 0.460571 0.350970 0.093 Uiso 1 1 calc R U . . .
H88C H 0.938268 0.421096 0.309104 0.093 Uiso 1 1 calc R U . . .
C89 C 1.4571(2) 0.05087(11) 0.31729(11) 0.0515(6) Uani 1 1 d . . . . .
H89 H 1.525274 0.034053 0.297246 0.062 Uiso 1 1 calc R U . . .
C90 C 1.3833(3) 0.00776(12) 0.34482(13) 0.0593(7) Uani 1 1 d . . . . .
H90A H 1.316175 0.022589 0.365636 0.089 Uiso 1 1 calc R U . . .
H90B H 1.431532 -0.011927 0.363582 0.089 Uiso 1 1 calc R U . . .
H90C H 1.354869 -0.014975 0.322870 0.089 Uiso 1 1 calc R U . . .
C91 C 1.5082(3) 0.08560(12) 0.35020(12) 0.0568(7) Uani 1 1 d . . . . .
H91A H 1.558072 0.065300 0.367804 0.085 Uiso 1 1 calc R U . . .
H91B H 1.444135 0.101044 0.372144 0.085 Uiso 1 1 calc R U . . .
H91C H 1.555170 0.112756 0.331775 0.085 Uiso 1 1 calc R U . . .
C92 C 1.4910(2) 0.13310(12) 0.23851(11) 0.0545(7) Uani 1 1 d . . . . .
H92 H 1.502909 0.162518 0.258601 0.065 Uiso 1 1 calc R U . . .
C93 C 1.6130(3) 0.10892(14) 0.22301(14) 0.0683(9) Uani 1 1 d . . . . .
H93A H 1.641971 0.095046 0.250613 0.102 Uiso 1 1 calc R U . . .
H93B H 1.667621 0.135144 0.207165 0.102 Uiso 1 1 calc R U . . .
H93C H 1.607015 0.081187 0.201392 0.102 Uiso 1 1 calc R U . . .
C94 C 1.4460(4) 0.15626(15) 0.19599(14) 0.0731(9) Uani 1 1 d . . . . .
H94A H 1.439664 0.129276 0.173683 0.110 Uiso 1 1 calc R U . . .
H94B H 1.500944 0.182710 0.180775 0.110 Uiso 1 1 calc R U . . .
H94C H 1.368658 0.171661 0.206233 0.110 Uiso 1 1 calc R U . . .
C95 C 1.3181(2) 0.03921(11) 0.23937(11) 0.0501(6) Uani 1 1 d . . . . .
H95 H 1.269073 0.015404 0.262492 0.060 Uiso 1 1 calc R U . . .
C96 C 1.4157(3) 0.00584(13) 0.21252(13) 0.0649(8) Uani 1 1 d . . . . .
H96A H 1.467147 0.027180 0.189155 0.097 Uiso 1 1 calc R U . . .
H96B H 1.380649 -0.021255 0.196676 0.097 Uiso 1 1 calc R U . . .
H96C H 1.461671 -0.009720 0.234583 0.097 Uiso 1 1 calc R U . . .
C97 C 1.2369(3) 0.05884(13) 0.20652(12) 0.0620(8) Uani 1 1 d . . . . .
H97A H 1.177969 0.081827 0.223520 0.093 Uiso 1 1 calc R U . . .
H97B H 1.197445 0.029715 0.195252 0.093 Uiso 1 1 calc R U . . .
H97C H 1.283124 0.077556 0.179723 0.093 Uiso 1 1 calc R U . . .
C98 C 1.4140(3) 0.33409(11) 0.37678(10) 0.0538(7) Uani 1 1 d D . . . .
H98 H 1.476590 0.360800 0.368561 0.065 Uiso 1 1 calc R U . . .
C99 C 1.3247(4) 0.35675(18) 0.41376(15) 0.0875(12) Uani 1 1 d D . . . .
H99A H 1.297113 0.389345 0.402004 0.131 Uiso 1 1 calc R U . . .
H99B H 1.359680 0.362817 0.441550 0.131 Uiso 1 1 calc R U . . .
H99C H 1.258287 0.333043 0.422139 0.131 Uiso 1 1 calc R U . . .
C100 C 1.4737(3) 0.28813(14) 0.39736(11) 0.0634(8) Uani 1 1 d D . . . .
H10A H 1.417397 0.259839 0.404895 0.095 Uiso 1 1 calc R U . . .
H10B H 1.500790 0.298322 0.425965 0.095 Uiso 1 1 calc R U . . .
H10C H 1.540953 0.276955 0.374323 0.095 Uiso 1 1 calc R U . . .
C101 C 1.4971(2) 0.29369(11) 0.27742(11) 0.0536(7) Uani 1 1 d . . . . .
H101 H 1.512354 0.258298 0.289130 0.064 Uiso 1 1 calc R U . . .
C102 C 1.6123(2) 0.32363(13) 0.27432(14) 0.0642(8) Uani 1 1 d . . . . .
H10D H 1.604467 0.357559 0.259788 0.096 Uiso 1 1 calc R U . . .
H10E H 1.676357 0.304840 0.255270 0.096 Uiso 1 1 calc R U . . .
H10F H 1.629747 0.327596 0.305933 0.096 Uiso 1 1 calc R U . . .
C103 C 1.4681(4) 0.28790(19) 0.22811(14) 0.0886(13) Uani 1 1 d . . . . .
H10G H 1.391301 0.271305 0.230566 0.133 Uiso 1 1 calc R U . . .
H10H H 1.528329 0.266856 0.209412 0.133 Uiso 1 1 calc R U . . .
H10I H 1.466020 0.321862 0.212898 0.133 Uiso 1 1 calc R U . . .
C104 C 1.3146(2) 0.38290(10) 0.29521(11) 0.0513(6) Uani 1 1 d . . . . .
H104 H 1.260874 0.398308 0.322137 0.062 Uiso 1 1 calc R U . . .
C105 C 1.4136(3) 0.42146(13) 0.28108(19) 0.0821(12) Uani 1 1 d . . . . .
H10J H 1.465361 0.420380 0.304446 0.123 Uiso 1 1 calc R U . . .
H10K H 1.380603 0.455989 0.279348 0.123 Uiso 1 1 calc R U . . .
H10L H 1.458672 0.412877 0.250332 0.123 Uiso 1 1 calc R U . . .
C106 C 1.2424(3) 0.37889(15) 0.25634(13) 0.0689(9) Uani 1 1 d . . . . .
H10M H 1.291032 0.364443 0.228551 0.103 Uiso 1 1 calc R U . . .
H10N H 1.215237 0.413105 0.248348 0.103 Uiso 1 1 calc R U . . .
H10O H 1.174519 0.356544 0.267085 0.103 Uiso 1 1 calc R U . . .
C107 C 1.1991(2) 0.17988(9) 0.40062(9) 0.0390(5) Uani 1 1 d . . . . .
C108 C 1.1491(2) 0.21762(10) 0.43194(8) 0.0403(5) Uani 1 1 d . . . . .
H108 H 1.153610 0.252627 0.421770 0.048 Uiso 1 1 calc R U . . .
C109 C 1.0937(2) 0.20495(11) 0.47722(9) 0.0461(6) Uani 1 1 d . . . . .
C110 C 1.0869(3) 0.15471(13) 0.49399(11) 0.0581(7) Uani 1 1 d . . . . .
H110 H 1.049252 0.146428 0.525181 0.070 Uiso 1 1 calc R U . . .
C111 C 1.1363(3) 0.11677(12) 0.46431(11) 0.0586(7) Uani 1 1 d . . . . .
H111 H 1.133251 0.081987 0.475151 0.070 Uiso 1 1 calc R U . . .
C112 C 1.1901(2) 0.12935(11) 0.41886(10) 0.0484(6) Uani 1 1 d . . . . .
H112 H 1.222375 0.102499 0.399067 0.058 Uiso 1 1 calc R U . . .
C113 C 0.9386(2) 0.26258(12) 0.50602(9) 0.0490(6) Uani 1 1 d . . . . .
C114 C 0.8930(3) 0.29595(16) 0.54054(11) 0.0666(9) Uani 1 1 d . . . . .
H114 H 0.937653 0.304793 0.563687 0.080 Uiso 1 1 calc R U . . .
C115 C 0.7830(4) 0.31657(17) 0.54166(13) 0.0763(10) Uani 1 1 d . . . . .
H115 H 0.752242 0.339687 0.565545 0.092 Uiso 1 1 calc R U . . .
C116 C 0.7168(3) 0.30391(14) 0.50829(12) 0.0633(8) Uani 1 1 d . . . . .
H116 H 0.640494 0.317953 0.509346 0.076 Uiso 1 1 calc R U . . .
C117 C 0.7625(3) 0.27073(12) 0.47351(11) 0.0542(6) Uani 1 1 d . . . . .
H117 H 0.717771 0.262149 0.450289 0.065 Uiso 1 1 calc R U . . .
C118 C 0.8736(2) 0.24973(11) 0.47220(10) 0.0498(6) Uani 1 1 d . . . . .
H118 H 0.904691 0.226724 0.448272 0.060 Uiso 1 1 calc R U . . .
C119 C 1.0419(5) 0.3181(3) 0.20199(14) 0.110(2) Uani 1 1 d . . . . .
H11A H 1.120077 0.334809 0.195886 0.132 Uiso 1 1 calc R U . . .
H11B H 1.021610 0.309711 0.236008 0.132 Uiso 1 1 calc R U . . .
C120 C 0.9529(5) 0.3539(2) 0.18807(15) 0.1041(18) Uani 1 1 d . . . . .
H12A H 0.875149 0.336921 0.193083 0.125 Uiso 1 1 calc R U . . .
H12B H 0.946574 0.384702 0.207648 0.125 Uiso 1 1 calc R U . . .
C121 C 0.9101(4) 0.40546(17) 0.12603(18) 0.0932(14) Uani 1 1 d . . . . .
H12C H 0.909141 0.436497 0.145034 0.112 Uiso 1 1 calc R U . . .
H12D H 0.829279 0.391557 0.130620 0.112 Uiso 1 1 calc R U . . .
C122 C 0.9510(4) 0.41907(15) 0.07569(18) 0.0847(12) Uani 1 1 d . . . . .
H12E H 0.899950 0.446176 0.065609 0.102 Uiso 1 1 calc R U . . .
H12F H 1.032160 0.432609 0.071127 0.102 Uiso 1 1 calc R U . . .
C123 C 0.9794(5) 0.38653(17) -0.00022(16) 0.0872(12) Uani 1 1 d . . . . .
H12G H 1.060942 0.399731 -0.007224 0.105 Uiso 1 1 calc R U . . .
H12H H 0.926817 0.413420 -0.009570 0.105 Uiso 1 1 calc R U . . .
C124 C 0.9701(4) 0.33908(17) -0.02737(14) 0.0802(11) Uani 1 1 d . . . . .
H12I H 0.889183 0.325219 -0.019731 0.096 Uiso 1 1 calc R U . . .
H12J H 0.988036 0.347324 -0.061458 0.096 Uiso 1 1 calc R U . . .
C125 C 1.0431(3) 0.25626(18) -0.03904(12) 0.0762(10) Uani 1 1 d . . . . .
H12K H 1.054600 0.263262 -0.073325 0.091 Uiso 1 1 calc R U . . .
H12L H 0.964648 0.240542 -0.028907 0.091 Uiso 1 1 calc R U . . .
C126 C 1.1354(3) 0.22066(18) -0.02791(14) 0.0801(11) Uani 1 1 d . . . . .
H12M H 1.139287 0.190116 -0.047693 0.096 Uiso 1 1 calc R U . . .
H12N H 1.212823 0.237935 -0.034447 0.096 Uiso 1 1 calc R U . . .
C127 C 1.1906(4) 0.17160(17) 0.0334(2) 0.0931(14) Uani 1 1 d . . . . .
H12O H 1.268979 0.188087 0.027754 0.112 Uiso 1 1 calc R U . . .
H12P H 1.195245 0.140492 0.014346 0.112 Uiso 1 1 calc R U . . .
C128 C 1.1566(4) 0.15694(17) 0.0842(2) 0.1025(17) Uani 1 1 d . . . . .
H12Q H 1.077722 0.140966 0.090057 0.123 Uiso 1 1 calc R U . . .
H12R H 1.213273 0.131658 0.093206 0.123 Uiso 1 1 calc R U . . .
C129 C 1.1305(5) 0.1903(2) 0.1603(2) 0.1100(19) Uani 1 1 d . . . . .
H12S H 1.188838 0.165694 0.169095 0.132 Uiso 1 1 calc R U . . .
H12T H 1.051661 0.174497 0.168833 0.132 Uiso 1 1 calc R U . . .
C130 C 1.1344(5) 0.2393(3) 0.18644(17) 0.113(2) Uani 1 1 d . . . . .
H13A H 1.122376 0.231563 0.220626 0.136 Uiso 1 1 calc R U . . .
H13B H 1.212081 0.255835 0.176922 0.136 Uiso 1 1 calc R U . . .
C136 C 0.6811(3) 0.64877(16) 0.90241(10) 0.1023(15) Uani 1 1 d G . . . .
H136 H 0.706216 0.632018 0.873647 0.123 Uiso 1 1 calc R U . . .
C131 C 0.6151(3) 0.69349(15) 0.90316(12) 0.1089(17) Uani 1 1 d G . . . .
H131 H 0.595124 0.707312 0.874911 0.131 Uiso 1 1 calc R U . . .
C132 C 0.5783(3) 0.71800(11) 0.94524(16) 0.125(2) Uani 1 1 d G . . . .
H132 H 0.533160 0.748565 0.945754 0.150 Uiso 1 1 calc R U . . .
C133 C 0.6074(3) 0.69778(15) 0.98657(12) 0.1080(19) Uani 1 1 d G . . . .
H133 H 0.582288 0.714525 1.015334 0.130 Uiso 1 1 calc R U . . .
C134 C 0.6734(3) 0.65305(16) 0.98582(10) 0.119(2) Uani 1 1 d G . . . .
H134 H 0.693380 0.639232 1.014072 0.143 Uiso 1 1 calc R U . . .
C135 C 0.7102(3) 0.62855(14) 0.94374(13) 0.125(2) Uani 1 1 d G . . . .
H135 H 0.755345 0.597977 0.943228 0.150 Uiso 1 1 calc R U . . .
C137 C 0.8161(4) 0.20592(17) 0.12064(17) 0.0809(11) Uani 1 1 d . . . . .
H137 H 0.852185 0.177847 0.134129 0.097 Uiso 1 1 calc R U . . .
C138 C 0.7669(4) 0.24487(17) 0.14793(12) 0.0741(10) Uani 1 1 d . . . . .
H138 H 0.766518 0.243117 0.180760 0.089 Uiso 1 1 calc R U . . .
C139 C 0.7187(3) 0.28581(16) 0.12913(14) 0.0755(10) Uani 1 1 d . . . . .
H139 H 0.686206 0.312961 0.148501 0.091 Uiso 1 1 calc R U . . .
C140 C 0.7168(4) 0.2881(2) 0.08212(16) 0.0857(12) Uani 1 1 d . . . . .
H140 H 0.683511 0.316824 0.068449 0.103 Uiso 1 1 calc R U . . .
C141 C 0.7642(5) 0.2479(2) 0.05463(13) 0.0916(14) Uani 1 1 d . . . . .
H141 H 0.762203 0.248821 0.021971 0.110 Uiso 1 1 calc R U . . .
C142 C 0.8129(4) 0.20772(19) 0.07385(16) 0.0900(14) Uani 1 1 d . . . . .
H142 H 0.845330 0.180365 0.054721 0.108 Uiso 1 1 calc R U . . .
C146 C 1.0778(3) 0.02518(11) 0.10788(11) 0.0856(12) Uani 1 1 d G U . . .
H146 H 1.144860 0.010976 0.118219 0.103 Uiso 1 1 calc R U . . .
C145 C 1.0735(3) 0.02837(12) 0.06024(10) 0.1034(16) Uani 1 1 d G U . . .
H145 H 1.137562 0.016340 0.038006 0.124 Uiso 1 1 calc R U . . .
C144 C 0.9754(4) 0.04916(13) 0.04512(12) 0.118(2) Uani 1 1 d G U . . .
H144 H 0.972473 0.051337 0.012550 0.142 Uiso 1 1 calc R U . . .
C143 C 0.8817(3) 0.06676(12) 0.07764(19) 0.131(3) Uani 1 1 d G U . . .
H143 H 0.814681 0.080969 0.067307 0.157 Uiso 1 1 calc R U . . .
C148 C 0.8860(2) 0.06357(12) 0.12529(17) 0.123(2) Uani 1 1 d G U . . .
H148 H 0.821977 0.075605 0.147520 0.147 Uiso 1 1 calc R U . . .
C147 C 0.9841(3) 0.04279(11) 0.14041(10) 0.0889(12) Uani 1 1 d G U . . .
H147 H 0.987065 0.040608 0.172977 0.107 Uiso 1 1 calc R U . . .
C154 C 0.4960(4) 0.12961(14) 0.02826(19) 0.126(2) Uani 1 1 d G . . . .
H154 H 0.502311 0.162562 0.013171 0.151 Uiso 1 1 calc R U . . .
C153 C 0.5494(4) 0.12009(19) 0.06700(19) 0.143(3) Uani 1 1 d G . . . .
H153 H 0.592208 0.146527 0.078388 0.172 Uiso 1 1 calc R U . . .
C152 C 0.5402(5) 0.0719(2) 0.08907(15) 0.162(3) Uani 1 1 d G . . . .
H152 H 0.576705 0.065368 0.115551 0.194 Uiso 1 1 calc R U . . .
C151 C 0.4776(5) 0.03319(16) 0.07241(19) 0.149(3) Uani 1 1 d G . . . .
H151 H 0.471305 0.000243 0.087498 0.179 Uiso 1 1 calc R U . . .
C150 C 0.4242(4) 0.04272(17) 0.03367(19) 0.133(2) Uani 1 1 d G . . . .
H150 H 0.381407 0.016277 0.022280 0.160 Uiso 1 1 calc R U . . .
C149 C 0.4334(3) 0.0909(2) 0.01159(15) 0.126(2) Uani 1 1 d G . . . .
H149 H 0.396909 0.097436 -0.014884 0.152 Uiso 1 1 calc R U . . .
C155 C 0.5397(5) -0.00514(16) 0.45265(14) 0.0823(12) Uani 1 1 d . . . . .
H155 H 0.566891 -0.008639 0.419960 0.099 Uiso 1 1 calc R U . . .
C156 C 0.4348(4) 0.02046(16) 0.46812(14) 0.0811(11) Uani 1 1 d . . . . .
H156 H 0.390597 0.034397 0.446077 0.097 Uiso 1 1 calc R U . . .
C157 C 0.3952(4) 0.02552(16) 0.51564(14) 0.0808(11) Uani 1 1 d . . . . .
H157 H 0.323690 0.042915 0.526460 0.097 Uiso 1 1 calc R U . . .
C161 C 0.6882(5) 0.4998(2) 0.03109(14) 0.159(2) Uani 1 1 d G U . . .
H161 H 0.710123 0.510253 -0.000962 0.191 Uiso 1 1 calc R U . . .
C162 C 0.7235(4) 0.52855(17) 0.0659(2) 0.1421(18) Uani 1 1 d G U . . .
H162 H 0.769677 0.558572 0.057562 0.171 Uiso 1 1 calc R U . . .
C163 C 0.6914(4) 0.51333(17) 0.11274(17) 0.1185(15) Uani 1 1 d G U . . .
H163 H 0.715593 0.532948 0.136503 0.142 Uiso 1 1 calc R U . . .
C158 C 0.6239(4) 0.46941(18) 0.12487(15) 0.1235(15) Uani 1 1 d G U . . .
H158 H 0.601953 0.459004 0.156919 0.148 Uiso 1 1 calc R U . . .
C159 C 0.5885(4) 0.44070(16) 0.0901(2) 0.1423(18) Uani 1 1 d G U . . .
H159 H 0.542398 0.410684 0.098396 0.171 Uiso 1 1 calc R U . . .
C160 C 0.6207(5) 0.4559(2) 0.04321(18) 0.157(2) Uani 1 1 d G U . . .
H160 H 0.596481 0.436308 0.019455 0.189 Uiso 1 1 calc R U . . .
C166 C 0.3917(8) 0.4683(4) 0.5557(4) 0.165(4) Uani 0.541(4) 1 d G U P B 1
H166 H 0.314727 0.479150 0.568819 0.198 Uiso 0.541(4) 1 calc R U P B 1
C165 C 0.4833(11) 0.4745(4) 0.5802(3) 0.167(4) Uani 0.541(4) 1 d G U P B 1
H165 H 0.468936 0.489579 0.610188 0.200 Uiso 0.541(4) 1 calc R U P B 1
C164 C 0.5959(9) 0.4586(5) 0.5610(4) 0.174(4) Uani 0.541(4) 1 d G U P B 1
H164 H 0.658548 0.462848 0.577766 0.209 Uiso 0.541(4) 1 calc R U P B 1
C169 C 0.6170(8) 0.4365(5) 0.5171(4) 0.169(4) Uani 0.541(4) 1 d G U P B 1
H169 H 0.693953 0.425688 0.503974 0.202 Uiso 0.541(4) 1 calc R U P B 1
C168 C 0.5254(10) 0.4303(4) 0.4926(3) 0.164(4) Uani 0.541(4) 1 d G U P B 1
H168 H 0.539746 0.415260 0.462604 0.197 Uiso 0.541(4) 1 calc R U P B 1
C167 C 0.4127(9) 0.4462(4) 0.5118(4) 0.166(3) Uani 0.541(4) 1 d G U P B 1
H167 H 0.350133 0.441990 0.495026 0.199 Uiso 0.541(4) 1 calc R U P B 1
C170 C 0.8887(7) 0.5587(3) 0.4169(2) 0.102(2) Uani 0.459(4) 1 d G U P B 2
H170 H 0.925928 0.544481 0.388198 0.122 Uiso 0.459(4) 1 calc R U P B 2
C175 C 0.7764(7) 0.5428(2) 0.4375(3) 0.106(2) Uani 0.459(4) 1 d G U P B 2
H175 H 0.736956 0.517667 0.422957 0.127 Uiso 0.459(4) 1 calc R U P B 2
C174 C 0.7219(6) 0.5637(3) 0.4795(3) 0.108(2) Uani 0.459(4) 1 d G U P B 2
H174 H 0.645197 0.552813 0.493569 0.130 Uiso 0.459(4) 1 calc R U P B 2
C173 C 0.7797(7) 0.6005(3) 0.5008(2) 0.105(2) Uani 0.459(4) 1 d G U P B 2
H173 H 0.742408 0.614773 0.529422 0.126 Uiso 0.459(4) 1 calc R U P B 2
C172 C 0.8919(7) 0.6164(2) 0.4801(2) 0.098(2) Uani 0.459(4) 1 d G U P B 2
H172 H 0.931379 0.641588 0.494664 0.118 Uiso 0.459(4) 1 calc R U P B 2
C171 C 0.9464(6) 0.5956(3) 0.4382(2) 0.102(2) Uani 0.459(4) 1 d G U P B 2
H171 H 1.023140 0.606442 0.424051 0.122 Uiso 0.459(4) 1 calc R U P B 2
C176 C 0.7697(11) 0.4531(5) 0.5418(4) 0.158(4) Uani 0.459(4) 1 d G U P B 2
H176 H 0.839739 0.445011 0.520803 0.189 Uiso 0.459(4) 1 calc R U P B 2
C181 C 0.6615(14) 0.4379(5) 0.5323(4) 0.162(4) Uani 0.459(4) 1 d G U P B 2
H181 H 0.657629 0.419397 0.504834 0.194 Uiso 0.459(4) 1 calc R U P B 2
C180 C 0.5590(10) 0.4498(6) 0.5630(6) 0.168(4) Uani 0.459(4) 1 d G U P B 2
H180 H 0.485068 0.439426 0.556519 0.201 Uiso 0.459(4) 1 calc R U P B 2
C179 C 0.5647(11) 0.4769(5) 0.6032(5) 0.166(4) Uani 0.459(4) 1 d G U P B 2
H179 H 0.494615 0.485070 0.624173 0.200 Uiso 0.459(4) 1 calc R U P B 2
C178 C 0.6728(13) 0.4922(5) 0.6127(4) 0.162(4) Uani 0.459(4) 1 d G U P B 2
H178 H 0.676724 0.510685 0.640143 0.194 Uiso 0.459(4) 1 calc R U P B 2
C177 C 0.7754(10) 0.4803(5) 0.5820(5) 0.157(4) Uani 0.459(4) 1 d G U P B 2
H177 H 0.849286 0.490656 0.588458 0.189 Uiso 0.459(4) 1 calc R U P B 2
C186 C 0.8951(10) 0.4805(4) 0.5508(5) 0.180(4) Uiso 0.541(4) 1 d G U P B -1
H186 H 0.830010 0.500220 0.544697 0.216 Uiso 0.541(4) 1 calc R U P B -1
C185 C 0.8950(10) 0.4595(5) 0.5955(4) 0.182(4) Uiso 0.541(4) 1 d G U P B -1
H185 H 0.829717 0.464753 0.619828 0.218 Uiso 0.541(4) 1 calc R U P B -1
C184 C 0.9902(13) 0.4307(5) 0.6044(4) 0.178(4) Uiso 0.541(4) 1 d G U P B -1
H184 H 0.990119 0.416259 0.634941 0.214 Uiso 0.541(4) 1 calc R U P B -1
C183 C 1.0857(10) 0.4229(5) 0.5688(5) 0.191(5) Uiso 0.541(4) 1 d G U P B -1
H183 H 1.150814 0.403232 0.574924 0.229 Uiso 0.541(4) 1 calc R U P B -1
C182 C 1.0859(11) 0.4440(5) 0.5242(4) 0.191(5) Uiso 0.541(4) 1 d G U P B -1
H182 H 1.151110 0.438699 0.499793 0.229 Uiso 0.541(4) 1 calc R U P B -1
C187 C 0.9906(13) 0.4728(5) 0.5152(4) 0.183(4) Uiso 0.541(4) 1 d G U P B -1
H187 H 0.990708 0.487193 0.484678 0.220 Uiso 0.541(4) 1 calc R U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O3 2.7861(19) . ?
K1 O4 2.802(2) . ?
K1 O5 2.814(2) . ?
K1 O6 2.763(2) . ?
K1 O7 2.770(2) . ?
K1 O8 2.791(2) . ?
K1 C51 3.367(4) . ?
K1 C52 3.330(4) . ?
K1 C115 3.458(5) . ?
K1 C116 3.176(3) . ?
K1 C117 3.523(3) . ?
K2 O11 2.778(2) . ?
K2 O12 2.796(3) . ?
K2 O13 2.783(3) . ?
K2 O14 2.801(2) . ?
K2 O15 2.797(3) . ?
K2 O16 2.760(3) . ?
K2 C137 3.393(4) . ?
K2 C142 3.416(5) . ?
Si1 N1 1.742(2) . ?
Si1 C24 1.901(2) . ?
Si1 C27 1.904(2) . ?
Si1 C30 1.923(3) . ?
Si2 N2 1.734(2) . ?
Si2 C33 1.910(3) . ?
Si2 C36 1.897(3) . ?
Si2 C39 1.915(3) . ?
Si3 N3 1.738(2) . ?
Si3 C89 1.900(3) . ?
Si3 C92 1.909(3) . ?
Si3 C95 1.911(3) . ?
Si4 N4 1.7436(19) . ?
Si4 C98 1.900(3) . ?
Si4 C101 1.894(3) . ?
Si4 C104 1.924(3) . ?
Al1 H 1.47(3) . ?
Al1 O9 2.1396(16) . ?
Al1 N3 1.995(2) . ?
Al1 N4 2.010(2) . ?
Al1 C107 2.023(3) . ?
Al2 HA 1.53(2) . ?
Al2 O1 2.1830(16) . ?
Al2 N1 2.007(2) . ?
Al2 N2 1.989(2) . ?
Al2 C42 2.021(2) . ?
O1 C1 1.388(3) . ?
O1 C13 1.393(3) . ?
O2 C44 1.407(3) . ?
O2 C48 1.379(3) . ?
O3 C54 1.410(4) . ?
O3 C65 1.434(4) . ?
O4 C55 1.437(4) . ?
O4 C56 1.405(4) . ?
O5 C57 1.430(5) . ?
O5 C58 1.401(4) . ?
O6 C59 1.445(5) . ?
O6 C60 1.407(5) . ?
O7 C61 1.443(5) . ?
O7 C62 1.412(5) . ?
O8 C63 1.440(4) . ?
O8 C64 1.411(4) . ?
O9 C66 1.387(3) . ?
O9 C78 1.388(3) . ?
O10 C109 1.404(3) . ?
O10 C113 1.381(3) . ?
O11 C119 1.419(6) . ?
O11 C130 1.400(7) . ?
O12 C120 1.398(5) . ?
O12 C121 1.412(6) . ?
O13 C122 1.422(5) . ?
O13 C123 1.404(5) . ?
O14 C124 1.408(5) . ?
O14 C125 1.412(5) . ?
O15 C126 1.413(5) . ?
O15 C127 1.400(5) . ?
O16 C128 1.416(6) . ?
O16 C129 1.419(6) . ?
N1 C2 1.400(3) . ?
N2 C12 1.403(3) . ?
N3 C67 1.404(3) . ?
N4 C77 1.396(3) . ?
C1 C2 1.405(3) . ?
C1 C6 1.378(3) . ?
C2 C3 1.396(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.406(3) . ?
C4 C5 1.392(3) . ?
C4 C14 1.538(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(3) . ?
C6 C7 1.535(3) . ?
C7 C8 1.526(3) . ?
C7 C18 1.534(3) . ?
C7 C19 1.543(4) . ?
C8 C9 1.398(3) . ?
C8 C13 1.380(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(3) . ?
C10 C11 1.407(3) . ?
C10 C20 1.534(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(3) . ?
C12 C13 1.397(3) . ?
C14 C15 1.535(4) . ?
C14 C16 1.530(4) . ?
C14 C17 1.533(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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 1.531(4) . ?
C20 C22 1.526(4) . ?
C20 C23 1.540(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.532(4) . ?
C24 C26 1.525(4) . ?
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 1.533(3) . ?
C27 C29 1.538(4) . ?
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 1.532(4) . ?
C30 C32 1.531(4) . ?
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 1.531(4) . ?
C33 C35 1.530(5) . ?
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 1.525(5) . ?
C36 C38 1.533(4) . ?
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 1.537(4) . ?
C39 C41 1.529(4) . ?
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 1.406(3) . ?
C42 C47 1.402(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.387(4) . ?
C44 C45 1.381(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.380(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.390(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.389(4) . ?
C48 C53 1.377(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.381(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.391(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.362(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.390(5) . ?
C53 H53 0.9500 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.483(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.458(6) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.481(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.486(6) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.473(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.470(6) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.391(3) . ?
C66 C71 1.379(3) . ?
C67 C68 1.395(4) . ?
C68 H68 0.9500 . ?
C68 C69 1.411(3) . ?
C69 C70 1.386(4) . ?
C69 C79 1.555(11) . ?
C69 C79A 1.539(6) . ?
C70 H70 0.9500 . ?
C70 C71 1.402(3) . ?
C71 C72 1.527(3) . ?
C72 C73 1.534(3) . ?
C72 C83 1.530(4) . ?
C72 C84 1.541(4) . ?
C73 C74 1.406(3) . ?
C73 C78 1.376(3) . ?
C74 H74 0.9500 . ?
C74 C75 1.390(3) . ?
C75 C76 1.406(3) . ?
C75 C85 1.538(3) . ?
C76 H76 0.9500 . ?
C76 C77 1.397(3) . ?
C77 C78 1.403(3) . ?
C79 C80 1.538(7) . ?
C79 C81 1.539(7) . ?
C79 C82 1.531(7) . ?
C79A C80A 1.544(5) . ?
C79A C81A 1.546(6) . ?
C79A C82A 1.539(5) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C80A H80D 0.9800 . ?
C80A H80E 0.9800 . ?
C80A H80F 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C81A H81D 0.9800 . ?
C81A H81E 0.9800 . ?
C81A H81F 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C82A H82D 0.9800 . ?
C82A H82E 0.9800 . ?
C82A H82F 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.529(4) . ?
C85 C87 1.537(4) . ?
C85 C88 1.534(4) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
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 H89 1.0000 . ?
C89 C90 1.531(4) . ?
C89 C91 1.526(4) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92 1.0000 . ?
C92 C93 1.542(4) . ?
C92 C94 1.528(5) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95 1.0000 . ?
C95 C96 1.535(4) . ?
C95 C97 1.529(4) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98 1.0000 . ?
C98 C99 1.484(4) . ?
C98 C100 1.539(4) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H101 1.0000 . ?
C101 C102 1.535(4) . ?
C101 C103 1.536(5) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 H104 1.0000 . ?
C104 C105 1.520(4) . ?
C104 C106 1.522(4) . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C107 C108 1.409(4) . ?
C107 C112 1.403(4) . ?
C108 H108 0.9500 . ?
C108 C109 1.385(4) . ?
C109 C110 1.382(4) . ?
C110 H110 0.9500 . ?
C110 C111 1.383(5) . ?
C111 H111 0.9500 . ?
C111 C112 1.384(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.376(4) . ?
C113 C118 1.386(4) . ?
C114 H114 0.9500 . ?
C114 C115 1.375(5) . ?
C115 H115 0.9500 . ?
C115 C116 1.383(5) . ?
C116 H116 0.9500 . ?
C116 C117 1.378(5) . ?
C117 H117 0.9500 . ?
C117 C118 1.390(4) . ?
C118 H118 0.9500 . ?
C119 H11A 0.9900 . ?
C119 H11B 0.9900 . ?
C119 C120 1.489(9) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C121 C122 1.484(7) . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C123 C124 1.499(6) . ?
C124 H12I 0.9900 . ?
C124 H12J 0.9900 . ?
C125 H12K 0.9900 . ?
C125 H12L 0.9900 . ?
C125 C126 1.484(6) . ?
C126 H12M 0.9900 . ?
C126 H12N 0.9900 . ?
C127 H12O 0.9900 . ?
C127 H12P 0.9900 . ?
C127 C128 1.492(8) . ?
C128 H12Q 0.9900 . ?
C128 H12R 0.9900 . ?
C129 H12S 0.9900 . ?
C129 H12T 0.9900 . ?
C129 C130 1.507(9) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C136 H136 0.9500 . ?
C136 C131 1.3900 . ?
C136 C135 1.3900 . ?
C131 H131 0.9500 . ?
C131 C132 1.3900 . ?
C132 H132 0.9500 . ?
C132 C133 1.3900 . ?
C133 H133 0.9500 . ?
C133 C134 1.3900 . ?
C134 H134 0.9500 . ?
C134 C135 1.3900 . ?
C135 H135 0.9500 . ?
C137 H137 0.9500 . ?
C137 C138 1.364(6) . ?
C137 C142 1.362(7) . ?
C138 H138 0.9500 . ?
C138 C139 1.348(6) . ?
C139 H139 0.9500 . ?
C139 C140 1.365(6) . ?
C140 H140 0.9500 . ?
C140 C141 1.385(7) . ?
C141 H141 0.9500 . ?
C141 C142 1.342(7) . ?
C142 H142 0.9500 . ?
C146 H146 0.9500 . ?
C146 C145 1.3900 . ?
C146 C147 1.3900 . ?
C145 H145 0.9500 . ?
C145 C144 1.3900 . ?
C144 H144 0.9500 . ?
C144 C143 1.3900 . ?
C143 H143 0.9500 . ?
C143 C148 1.3900 . ?
C148 H148 0.9500 . ?
C148 C147 1.3900 . ?
C147 H147 0.9500 . ?
C154 H154 0.9500 . ?
C154 C153 1.3900 . ?
C154 C149 1.3900 . ?
C153 H153 0.9500 . ?
C153 C152 1.3900 . ?
C152 H152 0.9500 . ?
C152 C151 1.3900 . ?
C151 H151 0.9500 . ?
C151 C150 1.3900 . ?
C150 H150 0.9500 . ?
C150 C149 1.3900 . ?
C149 H149 0.9500 . ?
C155 H155 0.9500 . ?
C155 C156 1.392(7) . ?
C155 C157 1.381(6) 2_656 ?
C156 H156 0.9500 . ?
C156 C157 1.381(6) . ?
C157 H157 0.9500 . ?
C161 H161 0.9500 . ?
C161 C162 1.3900 . ?
C161 C160 1.3900 . ?
C162 H162 0.9500 . ?
C162 C163 1.3900 . ?
C163 H163 0.9500 . ?
C163 C158 1.3900 . ?
C158 H158 0.9500 . ?
C158 C159 1.3900 . ?
C159 H159 0.9500 . ?
C159 C160 1.3900 . ?
C160 H160 0.9500 . ?
C166 H166 0.9500 . ?
C166 C165 1.3900 . ?
C166 C167 1.3900 . ?
C165 H165 0.9500 . ?
C165 C164 1.3900 . ?
C164 H164 0.9500 . ?
C164 C169 1.3900 . ?
C169 H169 0.9500 . ?
C169 C168 1.3900 . ?
C168 H168 0.9500 . ?
C168 C167 1.3900 . ?
C167 H167 0.9500 . ?
C170 H170 0.9500 . ?
C170 C175 1.3900 . ?
C170 C171 1.3900 . ?
C175 H175 0.9500 . ?
C175 C174 1.3900 . ?
C174 H174 0.9500 . ?
C174 C173 1.3900 . ?
C173 H173 0.9500 . ?
C173 C172 1.3900 . ?
C172 H172 0.9500 . ?
C172 C171 1.3900 . ?
C171 H171 0.9500 . ?
C176 H176 0.9500 . ?
C176 C181 1.3900 . ?
C176 C177 1.3900 . ?
C181 H181 0.9500 . ?
C181 C180 1.3900 . ?
C180 H180 0.9500 . ?
C180 C179 1.3900 . ?
C179 H179 0.9500 . ?
C179 C178 1.3900 . ?
C178 H178 0.9500 . ?
C178 C177 1.3900 . ?
C177 H177 0.9500 . ?
C186 H186 0.9500 . ?
C186 C185 1.3900 . ?
C186 C187 1.3900 . ?
C185 H185 0.9500 . ?
C185 C184 1.3900 . ?
C184 H184 0.9500 . ?
C184 C183 1.3900 . ?
C183 H183 0.9500 . ?
C183 C182 1.3900 . ?
C182 H182 0.9500 . ?
C182 C187 1.3900 . ?
C187 H187 0.9500 . ?

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
O3 K1 O4 60.39(7) . . ?
O3 K1 O5 119.34(8) . . ?
O3 K1 O8 59.73(7) . . ?
O3 K1 C51 107.74(9) . . ?
O3 K1 C52 85.52(10) . . ?
O3 K1 C115 101.82(8) . . ?
O3 K1 C116 78.88(8) . . ?
O3 K1 C117 73.59(7) . . ?
O4 K1 O5 59.86(8) . . ?
O4 K1 C51 91.55(10) . . ?
O4 K1 C52 73.71(8) . . ?
O4 K1 C115 115.06(8) . . ?
O4 K1 C116 98.69(8) . . ?
O4 K1 C117 76.66(7) . . ?
O5 K1 C51 83.36(8) . . ?
O5 K1 C52 87.59(8) . . ?
O5 K1 C115 93.89(8) . . ?
O5 K1 C116 100.51(8) . . ?
O5 K1 C117 83.78(7) . . ?
O6 K1 O3 177.92(7) . . ?
O6 K1 O4 118.69(8) . . ?
O6 K1 O5 60.15(8) . . ?
O6 K1 O7 61.90(8) . . ?
O6 K1 O8 120.62(8) . . ?
O6 K1 C51 70.27(9) . . ?
O6 K1 C52 92.43(10) . . ?
O6 K1 C115 80.26(9) . . ?
O6 K1 C116 103.18(9) . . ?
O6 K1 C117 108.18(7) . . ?
O7 K1 O3 118.90(8) . . ?
O7 K1 O4 177.03(7) . . ?
O7 K1 O5 121.31(8) . . ?
O7 K1 O8 60.22(7) . . ?
O7 K1 C51 85.94(10) . . ?
O7 K1 C52 103.45(9) . . ?
O7 K1 C115 67.83(8) . . ?
O7 K1 C116 83.86(9) . . ?
O7 K1 C117 106.04(8) . . ?
O8 K1 O4 118.43(7) . . ?
O8 K1 O5 176.25(7) . . ?
O8 K1 C51 93.45(8) . . ?
O8 K1 C52 88.70(8) . . ?
O8 K1 C115 89.86(8) . . ?
O8 K1 C116 82.97(8) . . ?
O8 K1 C117 99.17(7) . . ?
C51 K1 C115 147.50(11) . . ?
C51 K1 C117 165.75(9) . . ?
C52 K1 C51 23.46(11) . . ?
C52 K1 C115 170.52(10) . . ?
C52 K1 C117 149.50(9) . . ?
C115 K1 C117 39.91(8) . . ?
C116 K1 C51 169.65(11) . . ?
C116 K1 C52 164.38(11) . . ?
C116 K1 C115 23.58(9) . . ?
C116 K1 C117 23.00(8) . . ?
O11 K2 O12 60.59(10) . . ?
O11 K2 O13 119.95(10) . . ?
O11 K2 O14 177.81(8) . . ?
O11 K2 O15 120.02(10) . . ?
O11 K2 C137 75.17(10) . . ?
O11 K2 C142 98.19(10) . . ?
O12 K2 O14 118.79(9) . . ?
O12 K2 O15 178.42(8) . . ?
O12 K2 C137 100.48(10) . . ?
O12 K2 C142 113.94(9) . . ?
O13 K2 O12 60.24(9) . . ?
O13 K2 O14 59.88(8) . . ?
O13 K2 O15 119.41(8) . . ?
O13 K2 C137 106.41(9) . . ?
O13 K2 C142 96.27(12) . . ?
O14 K2 C137 107.01(10) . . ?
O14 K2 C142 83.99(10) . . ?
O15 K2 O14 60.54(8) . . ?
O15 K2 C137 81.10(10) . . ?
O15 K2 C142 67.55(9) . . ?
O16 K2 O11 61.05(11) . . ?
O16 K2 O12 119.79(10) . . ?
O16 K2 O13 175.78(9) . . ?
O16 K2 O14 118.95(10) . . ?
O16 K2 O15 60.42(10) . . ?
O16 K2 C137 77.80(10) . . ?
O16 K2 C142 87.53(12) . . ?
C137 K2 C142 23.07(11) . . ?
N1 Si1 C24 114.20(11) . . ?
N1 Si1 C27 106.47(10) . . ?
N1 Si1 C30 113.91(10) . . ?
C24 Si1 C27 108.45(11) . . ?
C24 Si1 C30 103.77(13) . . ?
C27 Si1 C30 109.97(12) . . ?
N2 Si2 C33 115.10(12) . . ?
N2 Si2 C36 108.00(11) . . ?
N2 Si2 C39 109.83(10) . . ?
C33 Si2 C39 106.23(13) . . ?
C36 Si2 C33 106.15(14) . . ?
C36 Si2 C39 111.53(13) . . ?
N3 Si3 C89 113.37(12) . . ?
N3 Si3 C92 107.53(12) . . ?
N3 Si3 C95 112.24(11) . . ?
C89 Si3 C92 107.00(14) . . ?
C89 Si3 C95 104.76(13) . . ?
C92 Si3 C95 111.89(14) . . ?
N4 Si4 C98 112.32(11) . . ?
N4 Si4 C101 107.04(11) . . ?
N4 Si4 C104 112.98(10) . . ?
C98 Si4 C104 105.84(13) . . ?
C101 Si4 C98 108.63(14) . . ?
C101 Si4 C104 109.97(14) . . ?
O9 Al1 H 156.9(10) . . ?
N3 Al1 H 97.3(10) . . ?
N3 Al1 O9 74.64(7) . . ?
N3 Al1 N4 142.75(9) . . ?
N3 Al1 C107 100.41(10) . . ?
N4 Al1 H 102.2(10) . . ?
N4 Al1 O9 75.06(7) . . ?
N4 Al1 C107 103.22(9) . . ?
C107 Al1 H 108.0(10) . . ?
C107 Al1 O9 94.78(8) . . ?
O1 Al2 HA 152.7(9) . . ?
N1 Al2 HA 100.1(9) . . ?
N1 Al2 O1 74.54(7) . . ?
N1 Al2 C42 102.74(9) . . ?
N2 Al2 HA 98.0(9) . . ?
N2 Al2 O1 74.36(7) . . ?
N2 Al2 N1 142.54(8) . . ?
N2 Al2 C42 100.46(9) . . ?
C42 Al2 HA 111.9(9) . . ?
C42 Al2 O1 95.35(8) . . ?
C1 O1 Al2 107.68(12) . . ?
C1 O1 C13 115.93(16) . . ?
C13 O1 Al2 106.03(12) . . ?
C48 O2 C44 115.7(2) . . ?
C54 O3 K1 115.79(19) . . ?
C54 O3 C65 111.5(2) . . ?
C65 O3 K1 115.92(17) . . ?
C55 O4 K1 113.44(19) . . ?
C56 O4 K1 115.0(2) . . ?
C56 O4 C55 113.1(3) . . ?
C57 O5 K1 114.8(2) . . ?
C58 O5 K1 115.7(2) . . ?
C58 O5 C57 114.2(3) . . ?
C59 O6 K1 115.72(19) . . ?
C60 O6 K1 112.3(2) . . ?
C60 O6 C59 114.1(3) . . ?
C61 O7 K1 112.8(2) . . ?
C62 O7 K1 114.88(19) . . ?
C62 O7 C61 112.4(3) . . ?
C63 O8 K1 115.2(2) . . ?
C64 O8 K1 115.77(19) . . ?
C64 O8 C63 113.6(3) . . ?
C66 O9 Al1 107.86(13) . . ?
C66 O9 C78 116.77(17) . . ?
C78 O9 Al1 108.97(12) . . ?
C113 O10 C109 117.9(2) . . ?
C119 O11 K2 115.3(3) . . ?
C130 O11 K2 114.0(3) . . ?
C130 O11 C119 111.6(4) . . ?
C120 O12 K2 114.2(3) . . ?
C120 O12 C121 112.4(4) . . ?
C121 O12 K2 115.7(2) . . ?
C122 O13 K2 115.5(2) . . ?
C123 O13 K2 116.4(2) . . ?
C123 O13 C122 112.3(3) . . ?
C124 O14 K2 115.2(2) . . ?
C124 O14 C125 111.3(3) . . ?
C125 O14 K2 112.5(2) . . ?
C126 O15 K2 114.5(2) . . ?
C127 O15 K2 114.8(3) . . ?
C127 O15 C126 112.5(3) . . ?
C128 O16 K2 116.1(3) . . ?
C128 O16 C129 112.8(4) . . ?
C129 O16 K2 115.6(3) . . ?
Si1 N1 Al2 125.31(10) . . ?
C2 N1 Si1 123.22(15) . . ?
C2 N1 Al2 110.87(14) . . ?
Si2 N2 Al2 129.70(10) . . ?
C12 N2 Si2 120.84(16) . . ?
C12 N2 Al2 109.36(14) . . ?
Si3 N3 Al1 128.09(11) . . ?
C67 N3 Si3 122.53(16) . . ?
C67 N3 Al1 109.37(15) . . ?
Si4 N4 Al1 126.46(10) . . ?
C77 N4 Si4 122.22(15) . . ?
C77 N4 Al1 110.68(14) . . ?
O1 C1 C2 111.76(18) . . ?
C6 C1 O1 121.76(19) . . ?
C6 C1 C2 126.5(2) . . ?
N1 C2 C1 116.33(19) . . ?
C3 C2 N1 129.3(2) . . ?
C3 C2 C1 114.38(19) . . ?
C2 C3 H3 118.8 . . ?
C2 C3 C4 122.3(2) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 C14 118.2(2) . . ?
C5 C4 C3 119.2(2) . . ?
C5 C4 C14 122.6(2) . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(2) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C5 116.2(2) . . ?
C1 C6 C7 119.16(19) . . ?
C5 C6 C7 124.64(19) . . ?
C6 C7 C19 109.5(2) . . ?
C8 C7 C6 108.70(17) . . ?
C8 C7 C18 111.6(2) . . ?
C8 C7 C19 107.7(2) . . ?
C18 C7 C6 110.8(2) . . ?
C18 C7 C19 108.5(2) . . ?
C9 C8 C7 124.77(19) . . ?
C13 C8 C7 119.1(2) . . ?
C13 C8 C9 116.0(2) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.1(2) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C11 119.5(2) . . ?
C9 C10 C20 122.3(2) . . ?
C11 C10 C20 118.1(2) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 122.0(2) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 N2 129.1(2) . . ?
C11 C12 C13 114.7(2) . . ?
C13 C12 N2 116.0(2) . . ?
O1 C13 C12 111.63(18) . . ?
C8 C13 O1 121.68(19) . . ?
C8 C13 C12 126.7(2) . . ?
C15 C14 C4 110.2(2) . . ?
C16 C14 C4 112.5(2) . . ?
C16 C14 C15 107.8(3) . . ?
C16 C14 C17 107.5(3) . . ?
C17 C14 C4 108.5(2) . . ?
C17 C14 C15 110.2(3) . . ?
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 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 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 . . ?
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 C23 108.4(2) . . ?
C21 C20 C10 112.2(2) . . ?
C21 C20 C23 107.7(3) . . ?
C22 C20 C10 110.5(2) . . ?
C22 C20 C21 109.3(3) . . ?
C22 C20 C23 108.8(2) . . ?
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 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 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 . . ?
Si1 C24 H24 106.9 . . ?
C25 C24 Si1 113.28(18) . . ?
C25 C24 H24 106.9 . . ?
C26 C24 Si1 113.18(19) . . ?
C26 C24 H24 106.9 . . ?
C26 C24 C25 109.3(3) . . ?
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 106.5 . . ?
C28 C27 Si1 115.63(19) . . ?
C28 C27 H27 106.5 . . ?
C28 C27 C29 109.3(2) . . ?
C29 C27 Si1 111.78(18) . . ?
C29 C27 H27 106.5 . . ?
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 105.8 . . ?
C31 C30 Si1 116.4(2) . . ?
C31 C30 H30 105.8 . . ?
C32 C30 Si1 112.59(19) . . ?
C32 C30 H30 105.8 . . ?
C32 C30 C31 109.6(3) . . ?
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 106.7 . . ?
C34 C33 Si2 111.3(2) . . ?
C34 C33 H33 106.7 . . ?
C35 C33 Si2 115.44(19) . . ?
C35 C33 H33 106.7 . . ?
C35 C33 C34 109.6(3) . . ?
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 105.7 . . ?
C37 C36 Si2 113.4(2) . . ?
C37 C36 H36 105.7 . . ?
C37 C36 C38 109.8(3) . . ?
C38 C36 Si2 115.6(2) . . ?
C38 C36 H36 105.7 . . ?
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 105.8 . . ?
C40 C39 Si2 113.8(2) . . ?
C40 C39 H39 105.8 . . ?
C41 C39 Si2 114.13(19) . . ?
C41 C39 H39 105.8 . . ?
C41 C39 C40 110.8(3) . . ?
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 . . ?
C43 C42 Al2 124.07(18) . . ?
C47 C42 Al2 120.49(18) . . ?
C47 C42 C43 115.3(2) . . ?
C42 C43 H43 119.1 . . ?
C44 C43 C42 121.7(2) . . ?
C44 C43 H43 119.1 . . ?
C43 C44 O2 120.4(3) . . ?
C45 C44 O2 117.9(2) . . ?
C45 C44 C43 121.6(3) . . ?
C44 C45 H45 120.9 . . ?
C46 C45 C44 118.1(3) . . ?
C46 C45 H45 120.9 . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.5(3) . . ?
C47 C46 H46 119.7 . . ?
C42 C47 H47 118.6 . . ?
C46 C47 C42 122.7(3) . . ?
C46 C47 H47 118.6 . . ?
O2 C48 C49 122.1(2) . . ?
C53 C48 O2 117.3(3) . . ?
C53 C48 C49 120.6(3) . . ?
C48 C49 H49 120.3 . . ?
C50 C49 C48 119.5(3) . . ?
C50 C49 H49 120.3 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.0(4) . . ?
C51 C50 H50 120.0 . . ?
K1 C51 H51 83.0 . . ?
C50 C51 K1 110.6(3) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 K1 76.8(2) . . ?
C52 C51 C50 119.9(3) . . ?
C52 C51 H51 120.1 . . ?
K1 C52 H52 81.1 . . ?
C51 C52 K1 79.8(2) . . ?
C51 C52 H52 119.6 . . ?
C51 C52 C53 120.9(3) . . ?
C53 C52 K1 109.3(2) . . ?
C53 C52 H52 119.6 . . ?
C48 C53 C52 119.2(3) . . ?
C48 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
O3 C54 H54A 110.1 . . ?
O3 C54 H54B 110.1 . . ?
O3 C54 C55 108.1(2) . . ?
H54A C54 H54B 108.4 . . ?
C55 C54 H54A 110.1 . . ?
C55 C54 H54B 110.1 . . ?
O4 C55 C54 109.8(3) . . ?
O4 C55 H55A 109.7 . . ?
O4 C55 H55B 109.7 . . ?
C54 C55 H55A 109.7 . . ?
C54 C55 H55B 109.7 . . ?
H55A C55 H55B 108.2 . . ?
O4 C56 H56A 109.8 . . ?
O4 C56 H56B 109.8 . . ?
O4 C56 C57 109.4(3) . . ?
H56A C56 H56B 108.2 . . ?
C57 C56 H56A 109.8 . . ?
C57 C56 H56B 109.8 . . ?
O5 C57 C56 110.6(3) . . ?
O5 C57 H57A 109.5 . . ?
O5 C57 H57B 109.5 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 108.1 . . ?
O5 C58 H58A 109.9 . . ?
O5 C58 H58B 109.9 . . ?
O5 C58 C59 109.0(3) . . ?
H58A C58 H58B 108.3 . . ?
C59 C58 H58A 109.9 . . ?
C59 C58 H58B 109.9 . . ?
O6 C59 C58 110.0(3) . . ?
O6 C59 H59A 109.7 . . ?
O6 C59 H59B 109.7 . . ?
C58 C59 H59A 109.7 . . ?
C58 C59 H59B 109.7 . . ?
H59A C59 H59B 108.2 . . ?
O6 C60 H60A 109.9 . . ?
O6 C60 H60B 109.9 . . ?
O6 C60 C61 108.8(3) . . ?
H60A C60 H60B 108.3 . . ?
C61 C60 H60A 109.9 . . ?
C61 C60 H60B 109.9 . . ?
O7 C61 C60 109.0(3) . . ?
O7 C61 H61A 109.9 . . ?
O7 C61 H61B 109.9 . . ?
C60 C61 H61A 109.9 . . ?
C60 C61 H61B 109.9 . . ?
H61A C61 H61B 108.3 . . ?
O7 C62 H62A 110.0 . . ?
O7 C62 H62B 110.0 . . ?
O7 C62 C63 108.5(3) . . ?
H62A C62 H62B 108.4 . . ?
C63 C62 H62A 110.0 . . ?
C63 C62 H62B 110.0 . . ?
O8 C63 C62 109.2(3) . . ?
O8 C63 H63A 109.8 . . ?
O8 C63 H63B 109.8 . . ?
C62 C63 H63A 109.8 . . ?
C62 C63 H63B 109.8 . . ?
H63A C63 H63B 108.3 . . ?
O8 C64 H64A 110.0 . . ?
O8 C64 H64B 110.0 . . ?
O8 C64 C65 108.5(3) . . ?
H64A C64 H64B 108.4 . . ?
C65 C64 H64A 110.0 . . ?
C65 C64 H64B 110.0 . . ?
O3 C65 C64 109.7(2) . . ?
O3 C65 H65A 109.7 . . ?
O3 C65 H65B 109.7 . . ?
C64 C65 H65A 109.7 . . ?
C64 C65 H65B 109.7 . . ?
H65A C65 H65B 108.2 . . ?
O9 C66 C67 111.30(19) . . ?
C71 C66 O9 122.0(2) . . ?
C71 C66 C67 126.6(2) . . ?
C66 C67 N3 115.9(2) . . ?
C66 C67 C68 115.0(2) . . ?
C68 C67 N3 128.9(2) . . ?
C67 C68 H68 119.2 . . ?
C67 C68 C69 121.5(2) . . ?
C69 C68 H68 119.2 . . ?
C68 C69 C79 122.1(5) . . ?
C68 C69 C79A 118.6(3) . . ?
C70 C69 C68 119.5(2) . . ?
C70 C69 C79 118.3(5) . . ?
C70 C69 C79A 121.8(3) . . ?
C69 C70 H70 119.4 . . ?
C69 C70 C71 121.2(2) . . ?
C71 C70 H70 119.4 . . ?
C66 C71 C70 115.9(2) . . ?
C66 C71 C72 120.3(2) . . ?
C70 C71 C72 123.8(2) . . ?
C71 C72 C73 109.45(17) . . ?
C71 C72 C83 110.1(2) . . ?
C71 C72 C84 108.8(2) . . ?
C73 C72 C84 109.4(2) . . ?
C83 C72 C73 109.8(2) . . ?
C83 C72 C84 109.4(3) . . ?
C74 C73 C72 123.6(2) . . ?
C78 C73 C72 120.13(19) . . ?
C78 C73 C74 116.3(2) . . ?
C73 C74 H74 119.5 . . ?
C75 C74 C73 121.0(2) . . ?
C75 C74 H74 119.5 . . ?
C74 C75 C76 119.3(2) . . ?
C74 C75 C85 122.8(2) . . ?
C76 C75 C85 117.9(2) . . ?
C75 C76 H76 118.8 . . ?
C77 C76 C75 122.3(2) . . ?
C77 C76 H76 118.8 . . ?
N4 C77 C76 129.1(2) . . ?
N4 C77 C78 116.34(19) . . ?
C76 C77 C78 114.52(19) . . ?
O9 C78 C77 111.43(18) . . ?
C73 C78 O9 122.19(19) . . ?
C73 C78 C77 126.4(2) . . ?
C80 C79 C69 108.9(8) . . ?
C80 C79 C81 110.0(6) . . ?
C81 C79 C69 107.3(8) . . ?
C82 C79 C69 109.8(9) . . ?
C82 C79 C80 110.6(6) . . ?
C82 C79 C81 110.2(6) . . ?
C69 C79A C80A 111.7(4) . . ?
C69 C79A C81A 107.8(4) . . ?
C69 C79A C82A 111.2(4) . . ?
C80A C79A C81A 108.5(4) . . ?
C82A C79A C80A 108.3(4) . . ?
C82A C79A C81A 109.3(4) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79A C80A H80D 109.5 . . ?
C79A C80A H80E 109.5 . . ?
C79A C80A H80F 109.5 . . ?
H80D C80A H80E 109.5 . . ?
H80D C80A H80F 109.5 . . ?
H80E C80A H80F 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79A C81A H81D 109.5 . . ?
C79A C81A H81E 109.5 . . ?
C79A C81A H81F 109.5 . . ?
H81D C81A H81E 109.5 . . ?
H81D C81A H81F 109.5 . . ?
H81E C81A H81F 109.5 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C79A C82A H82D 109.5 . . ?
C79A C82A H82E 109.5 . . ?
C79A C82A H82F 109.5 . . ?
H82D C82A H82E 109.5 . . ?
H82D C82A H82F 109.5 . . ?
H82E C82A H82F 109.5 . . ?
C72 C83 H83A 109.5 . . ?
C72 C83 H83B 109.5 . . ?
C72 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C72 C84 H84A 109.5 . . ?
C72 C84 H84B 109.5 . . ?
C72 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 C75 112.7(2) . . ?
C86 C85 C87 107.8(2) . . ?
C86 C85 C88 108.6(2) . . ?
C87 C85 C75 109.9(2) . . ?
C88 C85 C75 108.6(2) . . ?
C88 C85 C87 109.2(3) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
Si3 C89 H89 106.6 . . ?
C90 C89 Si3 113.96(19) . . ?
C90 C89 H89 106.6 . . ?
C91 C89 Si3 111.5(2) . . ?
C91 C89 H89 106.6 . . ?
C91 C89 C90 111.0(3) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
Si3 C92 H92 106.2 . . ?
C93 C92 Si3 115.3(2) . . ?
C93 C92 H92 106.2 . . ?
C94 C92 Si3 112.1(2) . . ?
C94 C92 H92 106.2 . . ?
C94 C92 C93 110.1(3) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C92 C94 H94A 109.5 . . ?
C92 C94 H94B 109.5 . . ?
C92 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
Si3 C95 H95 105.6 . . ?
C96 C95 Si3 112.5(2) . . ?
C96 C95 H95 105.6 . . ?
C97 C95 Si3 116.4(2) . . ?
C97 C95 H95 105.6 . . ?
C97 C95 C96 110.2(3) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C95 C97 H97A 109.5 . . ?
C95 C97 H97B 109.5 . . ?
C95 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
Si4 C98 H98 105.5 . . ?
C99 C98 Si4 117.1(2) . . ?
C99 C98 H98 105.5 . . ?
C99 C98 C100 110.0(3) . . ?
C100 C98 Si4 112.4(2) . . ?
C100 C98 H98 105.5 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C98 C100 H10A 109.5 . . ?
C98 C100 H10B 109.5 . . ?
C98 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
Si4 C101 H101 106.4 . . ?
C102 C101 Si4 116.3(2) . . ?
C102 C101 H101 106.4 . . ?
C102 C101 C103 109.9(3) . . ?
C103 C101 Si4 110.9(2) . . ?
C103 C101 H101 106.4 . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C101 C103 H10G 109.5 . . ?
C101 C103 H10H 109.5 . . ?
C101 C103 H10I 109.5 . . ?
H10G C103 H10H 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
Si4 C104 H104 105.5 . . ?
C105 C104 Si4 113.2(2) . . ?
C105 C104 H104 105.5 . . ?
C105 C104 C106 110.3(3) . . ?
C106 C104 Si4 115.8(2) . . ?
C106 C104 H104 105.5 . . ?
C104 C105 H10J 109.5 . . ?
C104 C105 H10K 109.5 . . ?
C104 C105 H10L 109.5 . . ?
H10J C105 H10K 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
C104 C106 H10M 109.5 . . ?
C104 C106 H10N 109.5 . . ?
C104 C106 H10O 109.5 . . ?
H10M C106 H10N 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C108 C107 Al1 123.90(18) . . ?
C112 C107 Al1 120.8(2) . . ?
C112 C107 C108 115.3(2) . . ?
C107 C108 H108 119.2 . . ?
C109 C108 C107 121.6(2) . . ?
C109 C108 H108 119.2 . . ?
C108 C109 O10 119.8(3) . . ?
C110 C109 O10 118.6(2) . . ?
C110 C109 C108 121.4(3) . . ?
C109 C110 H110 120.8 . . ?
C109 C110 C111 118.4(3) . . ?
C111 C110 H110 120.8 . . ?
C110 C111 H111 119.9 . . ?
C110 C111 C112 120.2(3) . . ?
C112 C111 H111 119.9 . . ?
C107 C112 H112 118.5 . . ?
C111 C112 C107 123.1(3) . . ?
C111 C112 H112 118.5 . . ?
O10 C113 C118 124.2(3) . . ?
C114 C113 O10 115.9(3) . . ?
C114 C113 C118 119.9(3) . . ?
C113 C114 H114 119.9 . . ?
C115 C114 C113 120.3(3) . . ?
C115 C114 H114 119.9 . . ?
K1 C115 H115 99.4 . . ?
C114 C115 K1 103.5(3) . . ?
C114 C115 H115 119.7 . . ?
C114 C115 C116 120.5(3) . . ?
C116 C115 K1 66.7(2) . . ?
C116 C115 H115 119.7 . . ?
K1 C116 H116 87.5 . . ?
C115 C116 K1 89.7(2) . . ?
C115 C116 H116 120.3 . . ?
C117 C116 K1 92.8(2) . . ?
C117 C116 C115 119.4(3) . . ?
C117 C116 H116 120.3 . . ?
K1 C117 H117 102.0 . . ?
C116 C117 K1 64.23(18) . . ?
C116 C117 H117 119.8 . . ?
C116 C117 C118 120.4(3) . . ?
C118 C117 K1 103.16(19) . . ?
C118 C117 H117 119.8 . . ?
C113 C118 C117 119.6(3) . . ?
C113 C118 H118 120.2 . . ?
C117 C118 H118 120.2 . . ?
O11 C119 H11A 109.6 . . ?
O11 C119 H11B 109.6 . . ?
O11 C119 C120 110.3(3) . . ?
H11A C119 H11B 108.1 . . ?
C120 C119 H11A 109.6 . . ?
C120 C119 H11B 109.6 . . ?
O12 C120 C119 109.4(4) . . ?
O12 C120 H12A 109.8 . . ?
O12 C120 H12B 109.8 . . ?
C119 C120 H12A 109.8 . . ?
C119 C120 H12B 109.8 . . ?
H12A C120 H12B 108.2 . . ?
O12 C121 H12C 109.8 . . ?
O12 C121 H12D 109.8 . . ?
O12 C121 C122 109.4(3) . . ?
H12C C121 H12D 108.2 . . ?
C122 C121 H12C 109.8 . . ?
C122 C121 H12D 109.8 . . ?
O13 C122 C121 110.0(3) . . ?
O13 C122 H12E 109.7 . . ?
O13 C122 H12F 109.7 . . ?
C121 C122 H12E 109.7 . . ?
C121 C122 H12F 109.7 . . ?
H12E C122 H12F 108.2 . . ?
O13 C123 H12G 109.8 . . ?
O13 C123 H12H 109.8 . . ?
O13 C123 C124 109.6(3) . . ?
H12G C123 H12H 108.2 . . ?
C124 C123 H12G 109.8 . . ?
C124 C123 H12H 109.8 . . ?
O14 C124 C123 108.7(3) . . ?
O14 C124 H12I 109.9 . . ?
O14 C124 H12J 109.9 . . ?
C123 C124 H12I 109.9 . . ?
C123 C124 H12J 109.9 . . ?
H12I C124 H12J 108.3 . . ?
O14 C125 H12K 109.9 . . ?
O14 C125 H12L 109.9 . . ?
O14 C125 C126 108.8(3) . . ?
H12K C125 H12L 108.3 . . ?
C126 C125 H12K 109.9 . . ?
C126 C125 H12L 109.9 . . ?
O15 C126 C125 108.8(3) . . ?
O15 C126 H12M 109.9 . . ?
O15 C126 H12N 109.9 . . ?
C125 C126 H12M 109.9 . . ?
C125 C126 H12N 109.9 . . ?
H12M C126 H12N 108.3 . . ?
O15 C127 H12O 109.7 . . ?
O15 C127 H12P 109.7 . . ?
O15 C127 C128 110.0(4) . . ?
H12O C127 H12P 108.2 . . ?
C128 C127 H12O 109.7 . . ?
C128 C127 H12P 109.7 . . ?
O16 C128 C127 109.2(3) . . ?
O16 C128 H12Q 109.8 . . ?
O16 C128 H12R 109.8 . . ?
C127 C128 H12Q 109.8 . . ?
C127 C128 H12R 109.8 . . ?
H12Q C128 H12R 108.3 . . ?
O16 C129 H12S 109.8 . . ?
O16 C129 H12T 109.8 . . ?
O16 C129 C130 109.3(4) . . ?
H12S C129 H12T 108.3 . . ?
C130 C129 H12S 109.8 . . ?
C130 C129 H12T 109.8 . . ?
O11 C130 C129 109.3(4) . . ?
O11 C130 H13A 109.8 . . ?
O11 C130 H13B 109.8 . . ?
C129 C130 H13A 109.8 . . ?
C129 C130 H13B 109.8 . . ?
H13A C130 H13B 108.3 . . ?
C131 C136 H136 120.0 . . ?
C131 C136 C135 120.0 . . ?
C135 C136 H136 120.0 . . ?
C136 C131 H131 120.0 . . ?
C132 C131 C136 120.0 . . ?
C132 C131 H131 120.0 . . ?
C131 C132 H132 120.0 . . ?
C131 C132 C133 120.0 . . ?
C133 C132 H132 120.0 . . ?
C132 C133 H133 120.0 . . ?
C134 C133 C132 120.0 . . ?
C134 C133 H133 120.0 . . ?
C133 C134 H134 120.0 . . ?
C135 C134 C133 120.0 . . ?
C135 C134 H134 120.0 . . ?
C136 C135 H135 120.0 . . ?
C134 C135 C136 120.0 . . ?
C134 C135 H135 120.0 . . ?
K2 C137 H137 103.3 . . ?
C138 C137 K2 87.2(3) . . ?
C138 C137 H137 120.4 . . ?
C142 C137 K2 79.4(3) . . ?
C142 C137 H137 120.4 . . ?
C142 C137 C138 119.3(4) . . ?
C137 C138 H138 119.4 . . ?
C139 C138 C137 121.2(4) . . ?
C139 C138 H138 119.4 . . ?
C138 C139 H139 120.1 . . ?
C138 C139 C140 119.7(4) . . ?
C140 C139 H139 120.1 . . ?
C139 C140 H140 120.5 . . ?
C139 C140 C141 119.1(4) . . ?
C141 C140 H140 120.5 . . ?
C140 C141 H141 119.8 . . ?
C142 C141 C140 120.4(4) . . ?
C142 C141 H141 119.8 . . ?
K2 C142 H142 105.4 . . ?
C137 C142 K2 77.5(3) . . ?
C137 C142 H142 119.8 . . ?
C141 C142 K2 87.3(3) . . ?
C141 C142 C137 120.3(4) . . ?
C141 C142 H142 119.8 . . ?
C145 C146 H146 120.0 . . ?
C145 C146 C147 120.0 . . ?
C147 C146 H146 120.0 . . ?
C146 C145 H145 120.0 . . ?
C144 C145 C146 120.0 . . ?
C144 C145 H145 120.0 . . ?
C145 C144 H144 120.0 . . ?
C143 C144 C145 120.0 . . ?
C143 C144 H144 120.0 . . ?
C144 C143 H143 120.0 . . ?
C144 C143 C148 120.0 . . ?
C148 C143 H143 120.0 . . ?
C143 C148 H148 120.0 . . ?
C143 C148 C147 120.0 . . ?
C147 C148 H148 120.0 . . ?
C146 C147 H147 120.0 . . ?
C148 C147 C146 120.0 . . ?
C148 C147 H147 120.0 . . ?
C153 C154 H154 120.0 . . ?
C153 C154 C149 120.0 . . ?
C149 C154 H154 120.0 . . ?
C154 C153 H153 120.0 . . ?
C154 C153 C152 120.0 . . ?
C152 C153 H153 120.0 . . ?
C153 C152 H152 120.0 . . ?
C151 C152 C153 120.0 . . ?
C151 C152 H152 120.0 . . ?
C152 C151 H151 120.0 . . ?
C152 C151 C150 120.0 . . ?
C150 C151 H151 120.0 . . ?
C151 C150 H150 120.0 . . ?
C149 C150 C151 120.0 . . ?
C149 C150 H150 120.0 . . ?
C154 C149 H149 120.0 . . ?
C150 C149 C154 120.0 . . ?
C150 C149 H149 120.0 . . ?
C156 C155 H155 119.7 . . ?
C157 C155 H155 119.7 2_656 . ?
C157 C155 C156 120.7(4) 2_656 . ?
C155 C156 H156 120.2 . . ?
C157 C156 C155 119.7(4) . . ?
C157 C156 H156 120.2 . . ?
C155 C157 C156 119.6(5) 2_656 . ?
C155 C157 H157 120.2 2_656 . ?
C156 C157 H157 120.2 . . ?
C162 C161 H161 120.0 . . ?
C162 C161 C160 120.0 . . ?
C160 C161 H161 120.0 . . ?
C161 C162 H162 120.0 . . ?
C161 C162 C163 120.0 . . ?
C163 C162 H162 120.0 . . ?
C162 C163 H163 120.0 . . ?
C158 C163 C162 120.0 . . ?
C158 C163 H163 120.0 . . ?
C163 C158 H158 120.0 . . ?
C163 C158 C159 120.0 . . ?
C159 C158 H158 120.0 . . ?
C158 C159 H159 120.0 . . ?
C160 C159 C158 120.0 . . ?
C160 C159 H159 120.0 . . ?
C161 C160 H160 120.0 . . ?
C159 C160 C161 120.0 . . ?
C159 C160 H160 120.0 . . ?
C165 C166 H166 120.0 . . ?
C165 C166 C167 120.0 . . ?
C167 C166 H166 120.0 . . ?
C166 C165 H165 120.0 . . ?
C166 C165 C164 120.0 . . ?
C164 C165 H165 120.0 . . ?
C165 C164 H164 120.0 . . ?
C169 C164 C165 120.0 . . ?
C169 C164 H164 120.0 . . ?
C164 C169 H169 120.0 . . ?
C168 C169 C164 120.0 . . ?
C168 C169 H169 120.0 . . ?
C169 C168 H168 120.0 . . ?
C169 C168 C167 120.0 . . ?
C167 C168 H168 120.0 . . ?
C166 C167 H167 120.0 . . ?
C168 C167 C166 120.0 . . ?
C168 C167 H167 120.0 . . ?
C175 C170 H170 120.0 . . ?
C175 C170 C171 120.0 . . ?
C171 C170 H170 120.0 . . ?
C170 C175 H175 120.0 . . ?
C174 C175 C170 120.0 . . ?
C174 C175 H175 120.0 . . ?
C175 C174 H174 120.0 . . ?
C175 C174 C173 120.0 . . ?
C173 C174 H174 120.0 . . ?
C174 C173 H173 120.0 . . ?
C172 C173 C174 120.0 . . ?
C172 C173 H173 120.0 . . ?
C173 C172 H172 120.0 . . ?
C171 C172 C173 120.0 . . ?
C171 C172 H172 120.0 . . ?
C170 C171 H171 120.0 . . ?
C172 C171 C170 120.0 . . ?
C172 C171 H171 120.0 . . ?
C181 C176 H176 120.0 . . ?
C181 C176 C177 120.0 . . ?
C177 C176 H176 120.0 . . ?
C176 C181 H181 120.0 . . ?
C180 C181 C176 120.0 . . ?
C180 C181 H181 120.0 . . ?
C181 C180 H180 120.0 . . ?
C181 C180 C179 120.0 . . ?
C179 C180 H180 120.0 . . ?
C180 C179 H179 120.0 . . ?
C178 C179 C180 120.0 . . ?
C178 C179 H179 120.0 . . ?
C179 C178 H178 120.0 . . ?
C179 C178 C177 120.0 . . ?
C177 C178 H178 120.0 . . ?
C176 C177 H177 120.0 . . ?
C178 C177 C176 120.0 . . ?
C178 C177 H177 120.0 . . ?
C185 C186 H186 120.0 . . ?
C185 C186 C187 120.0 . . ?
C187 C186 H186 120.0 . . ?
C186 C185 H185 120.0 . . ?
C186 C185 C184 120.0 . . ?
C184 C185 H185 120.0 . . ?
C185 C184 H184 120.0 . . ?
C183 C184 C185 120.0 . . ?
C183 C184 H184 120.0 . . ?
C184 C183 H183 120.0 . . ?
C184 C183 C182 120.0 . . ?
C182 C183 H183 120.0 . . ?
C183 C182 H182 120.0 . . ?
C187 C182 C183 120.0 . . ?
C187 C182 H182 120.0 . . ?
C186 C187 H187 120.0 . . ?
C182 C187 C186 120.0 . . ?
C182 C187 H187 120.0 . . ?

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 O3 C54 C55 -48.7(3) . . . . ?
K1 O3 C65 C64 45.1(3) . . . . ?
K1 O4 C55 C54 -48.9(3) . . . . ?
K1 O4 C56 C57 50.4(3) . . . . ?
K1 O5 C57 C56 44.3(4) . . . . ?
K1 O5 C58 C59 -47.2(3) . . . . ?
K1 O6 C59 C58 -46.6(3) . . . . ?
K1 O6 C60 C61 53.5(3) . . . . ?
K1 O7 C61 C60 46.5(4) . . . . ?
K1 O7 C62 C63 -52.8(4) . . . . ?
K1 O8 C63 C62 -44.2(4) . . . . ?
K1 O8 C64 C65 50.0(3) . . . . ?
K1 C51 C52 C53 -106.4(3) . . . . ?
K1 C52 C53 C48 -89.9(3) . . . . ?
K1 C115 C116 C117 -93.0(3) . . . . ?
K1 C116 C117 C118 -90.6(3) . . . . ?
K1 C117 C118 C113 -68.0(3) . . . . ?
K2 O11 C119 C120 44.2(4) . . . . ?
K2 O11 C130 C129 -50.4(4) . . . . ?
K2 O12 C120 C119 50.0(4) . . . . ?
K2 O12 C121 C122 -46.5(4) . . . . ?
K2 O13 C122 C121 -46.7(4) . . . . ?
K2 O13 C123 C124 45.8(4) . . . . ?
K2 O14 C124 C123 48.8(4) . . . . ?
K2 O14 C125 C126 -53.2(3) . . . . ?
K2 O15 C126 C125 -46.8(3) . . . . ?
K2 O15 C127 C128 46.9(4) . . . . ?
K2 O16 C128 C127 46.5(4) . . . . ?
K2 O16 C129 C130 -44.4(5) . . . . ?
K2 C137 C138 C139 74.0(4) . . . . ?
K2 C137 C142 C141 -79.3(4) . . . . ?
Si1 N1 C2 C1 -158.03(16) . . . . ?
Si1 N1 C2 C3 24.0(3) . . . . ?
Si2 N2 C12 C11 -36.4(3) . . . . ?
Si2 N2 C12 C13 148.41(18) . . . . ?
Si3 N3 C67 C66 -148.14(19) . . . . ?
Si3 N3 C67 C68 36.1(4) . . . . ?
Si4 N4 C77 C76 -23.2(3) . . . . ?
Si4 N4 C77 C78 159.25(16) . . . . ?
Al1 O9 C66 C67 -31.3(2) . . . . ?
Al1 O9 C66 C71 146.53(19) . . . . ?
Al1 O9 C78 C73 -148.52(17) . . . . ?
Al1 O9 C78 C77 30.1(2) . . . . ?
Al1 N3 C67 C66 33.3(3) . . . . ?
Al1 N3 C67 C68 -142.4(2) . . . . ?
Al1 N4 C77 C76 148.3(2) . . . . ?
Al1 N4 C77 C78 -29.3(2) . . . . ?
Al1 C107 C108 C109 -179.12(18) . . . . ?
Al1 C107 C112 C111 178.1(2) . . . . ?
Al2 O1 C1 C2 -31.04(19) . . . . ?
Al2 O1 C1 C6 148.01(17) . . . . ?
Al2 O1 C13 C8 -145.66(18) . . . . ?
Al2 O1 C13 C12 32.0(2) . . . . ?
Al2 N1 C2 C1 30.5(2) . . . . ?
Al2 N1 C2 C3 -147.5(2) . . . . ?
Al2 N2 C12 C11 140.3(2) . . . . ?
Al2 N2 C12 C13 -34.9(2) . . . . ?
Al2 C42 C43 C44 177.34(18) . . . . ?
Al2 C42 C47 C46 -176.5(2) . . . . ?
O1 C1 C2 N1 2.7(3) . . . . ?
O1 C1 C2 C3 -179.07(19) . . . . ?
O1 C1 C6 C5 177.21(19) . . . . ?
O1 C1 C6 C7 -0.8(3) . . . . ?
O2 C44 C45 C46 177.4(3) . . . . ?
O2 C48 C49 C50 177.1(3) . . . . ?
O2 C48 C53 C52 -176.7(3) . . . . ?
O3 C54 C55 O4 65.2(3) . . . . ?
O4 C56 C57 O5 -63.3(4) . . . . ?
O5 C58 C59 O6 62.0(4) . . . . ?
O6 C60 C61 O7 -68.3(4) . . . . ?
O7 C62 C63 O8 64.2(4) . . . . ?
O8 C64 C65 O3 -62.5(3) . . . . ?
O9 C66 C67 N3 0.5(3) . . . . ?
O9 C66 C67 C68 176.9(2) . . . . ?
O9 C66 C71 C70 -179.5(2) . . . . ?
O9 C66 C71 C72 2.5(3) . . . . ?
O10 C109 C110 C111 -176.6(3) . . . . ?
O10 C113 C114 C115 -179.8(3) . . . . ?
O10 C113 C118 C117 179.9(3) . . . . ?
O11 C119 C120 O12 -63.3(5) . . . . ?
O12 C121 C122 O13 61.9(5) . . . . ?
O13 C123 C124 O14 -62.6(5) . . . . ?
O14 C125 C126 O15 67.7(4) . . . . ?
O15 C127 C128 O16 -62.1(5) . . . . ?
O16 C129 C130 O11 63.5(5) . . . . ?
N1 C2 C3 C4 -179.9(2) . . . . ?
N2 Si2 C36 C37 67.2(3) . . . . ?
N2 Si2 C36 C38 -164.7(2) . . . . ?
N2 C12 C13 O1 -0.9(3) . . . . ?
N2 C12 C13 C8 176.6(2) . . . . ?
N3 Si3 C89 C90 70.6(2) . . . . ?
N3 Si3 C89 C91 -56.1(2) . . . . ?
N3 C67 C68 C69 178.9(3) . . . . ?
N4 Si4 C101 C102 -166.9(2) . . . . ?
N4 Si4 C101 C103 66.5(3) . . . . ?
N4 C77 C78 O9 -2.1(3) . . . . ?
N4 C77 C78 C73 176.5(2) . . . . ?
C1 O1 C13 C8 -26.3(3) . . . . ?
C1 O1 C13 C12 151.44(19) . . . . ?
C1 C2 C3 C4 2.2(3) . . . . ?
C1 C6 C7 C8 -27.9(3) . . . . ?
C1 C6 C7 C18 -150.9(2) . . . . ?
C1 C6 C7 C19 89.4(2) . . . . ?
C2 C1 C6 C5 -3.9(3) . . . . ?
C2 C1 C6 C7 178.1(2) . . . . ?
C2 C3 C4 C5 -4.0(4) . . . . ?
C2 C3 C4 C14 174.0(2) . . . . ?
C3 C4 C5 C6 1.9(4) . . . . ?
C3 C4 C14 C15 57.0(3) . . . . ?
C3 C4 C14 C16 177.4(3) . . . . ?
C3 C4 C14 C17 -63.8(3) . . . . ?
C4 C5 C6 C1 1.8(3) . . . . ?
C4 C5 C6 C7 179.7(2) . . . . ?
C5 C4 C14 C15 -125.1(3) . . . . ?
C5 C4 C14 C16 -4.7(4) . . . . ?
C5 C4 C14 C17 114.1(3) . . . . ?
C5 C6 C7 C8 154.2(2) . . . . ?
C5 C6 C7 C18 31.2(3) . . . . ?
C5 C6 C7 C19 -88.5(3) . . . . ?
C6 C1 C2 N1 -176.3(2) . . . . ?
C6 C1 C2 C3 1.9(3) . . . . ?
C6 C7 C8 C9 -152.4(2) . . . . ?
C6 C7 C8 C13 30.9(3) . . . . ?
C7 C8 C9 C10 -177.9(2) . . . . ?
C7 C8 C13 O1 -5.4(3) . . . . ?
C7 C8 C13 C12 177.3(2) . . . . ?
C8 C9 C10 C11 0.8(4) . . . . ?
C8 C9 C10 C20 -175.6(2) . . . . ?
C9 C8 C13 O1 177.6(2) . . . . ?
C9 C8 C13 C12 0.3(4) . . . . ?
C9 C10 C11 C12 0.3(4) . . . . ?
C9 C10 C20 C21 -5.0(4) . . . . ?
C9 C10 C20 C22 -127.1(3) . . . . ?
C9 C10 C20 C23 113.8(3) . . . . ?
C10 C11 C12 N2 -176.2(2) . . . . ?
C10 C11 C12 C13 -1.0(4) . . . . ?
C11 C10 C20 C21 178.6(3) . . . . ?
C11 C10 C20 C22 56.4(3) . . . . ?
C11 C10 C20 C23 -62.7(3) . . . . ?
C11 C12 C13 O1 -176.8(2) . . . . ?
C11 C12 C13 C8 0.7(4) . . . . ?
C13 O1 C1 C2 -149.54(18) . . . . ?
C13 O1 C1 C6 29.5(3) . . . . ?
C13 C8 C9 C10 -1.1(3) . . . . ?
C14 C4 C5 C6 -176.0(2) . . . . ?
C18 C7 C8 C9 -29.8(3) . . . . ?
C18 C7 C8 C13 153.5(2) . . . . ?
C19 C7 C8 C9 89.1(3) . . . . ?
C19 C7 C8 C13 -87.6(3) . . . . ?
C20 C10 C11 C12 176.8(2) . . . . ?
C24 Si1 N1 Al2 73.28(16) . . . . ?
C24 Si1 N1 C2 -96.94(19) . . . . ?
C27 Si1 N1 Al2 -46.37(15) . . . . ?
C27 Si1 N1 C2 143.41(17) . . . . ?
C30 Si1 N1 Al2 -167.74(13) . . . . ?
C30 Si1 N1 C2 22.0(2) . . . . ?
C33 Si2 N2 Al2 -83.39(17) . . . . ?
C33 Si2 N2 C12 92.6(2) . . . . ?
C33 Si2 C36 C37 -168.8(3) . . . . ?
C33 Si2 C36 C38 -40.8(3) . . . . ?
C36 Si2 N2 Al2 34.98(19) . . . . ?
C36 Si2 N2 C12 -149.05(19) . . . . ?
C39 Si2 N2 Al2 156.80(15) . . . . ?
C39 Si2 N2 C12 -27.2(2) . . . . ?
C39 Si2 C36 C37 -53.6(3) . . . . ?
C39 Si2 C36 C38 74.5(3) . . . . ?
C42 C43 C44 O2 -177.9(2) . . . . ?
C42 C43 C44 C45 -1.5(4) . . . . ?
C43 C42 C47 C46 -0.1(4) . . . . ?
C43 C44 C45 C46 0.9(4) . . . . ?
C44 O2 C48 C49 43.0(4) . . . . ?
C44 O2 C48 C53 -139.7(3) . . . . ?
C44 C45 C46 C47 0.0(5) . . . . ?
C45 C46 C47 C42 -0.4(5) . . . . ?
C47 C42 C43 C44 1.1(3) . . . . ?
C48 O2 C44 C43 -99.0(3) . . . . ?
C48 O2 C44 C45 84.5(3) . . . . ?
C48 C49 C50 C51 -0.5(6) . . . . ?
C49 C48 C53 C52 0.6(5) . . . . ?
C49 C50 C51 K1 86.8(4) . . . . ?
C49 C50 C51 C52 0.6(6) . . . . ?
C50 C51 C52 K1 106.3(4) . . . . ?
C50 C51 C52 C53 -0.1(6) . . . . ?
C51 C52 C53 C48 -0.5(5) . . . . ?
C53 C48 C49 C50 -0.1(5) . . . . ?
C54 O3 C65 C64 -179.6(3) . . . . ?
C55 O4 C56 C57 -177.0(3) . . . . ?
C56 O4 C55 C54 177.8(3) . . . . ?
C57 O5 C58 C59 176.3(3) . . . . ?
C58 O5 C57 C56 -178.8(3) . . . . ?
C59 O6 C60 C61 -172.3(3) . . . . ?
C60 O6 C59 C58 -179.3(3) . . . . ?
C61 O7 C62 C63 176.4(3) . . . . ?
C62 O7 C61 C60 178.4(3) . . . . ?
C63 O8 C64 C65 -173.5(3) . . . . ?
C64 O8 C63 C62 179.0(3) . . . . ?
C65 O3 C54 C55 175.9(3) . . . . ?
C66 O9 C78 C73 -26.1(3) . . . . ?
C66 O9 C78 C77 152.58(18) . . . . ?
C66 C67 C68 C69 3.0(4) . . . . ?
C66 C71 C72 C73 -23.6(3) . . . . ?
C66 C71 C72 C83 -144.4(2) . . . . ?
C66 C71 C72 C84 95.8(3) . . . . ?
C67 C66 C71 C70 -2.1(4) . . . . ?
C67 C66 C71 C72 179.9(2) . . . . ?
C67 C68 C69 C70 -2.4(4) . . . . ?
C67 C68 C69 C79 179.3(6) . . . . ?
C67 C68 C69 C79A -179.9(3) . . . . ?
C68 C69 C70 C71 -0.6(4) . . . . ?
C68 C69 C79 C80 -134.6(9) . . . . ?
C68 C69 C79 C81 106.4(9) . . . . ?
C68 C69 C79 C82 -13.5(10) . . . . ?
C68 C69 C79A C80A -166.7(5) . . . . ?
C68 C69 C79A C81A 74.1(5) . . . . ?
C68 C69 C79A C82A -45.7(6) . . . . ?
C69 C70 C71 C66 2.7(4) . . . . ?
C69 C70 C71 C72 -179.3(2) . . . . ?
C70 C69 C79 C80 47.1(11) . . . . ?
C70 C69 C79 C81 -71.9(10) . . . . ?
C70 C69 C79 C82 168.3(8) . . . . ?
C70 C69 C79A C80A 15.8(6) . . . . ?
C70 C69 C79A C81A -103.3(5) . . . . ?
C70 C69 C79A C82A 136.9(5) . . . . ?
C70 C71 C72 C73 158.5(2) . . . . ?
C70 C71 C72 C83 37.8(3) . . . . ?
C70 C71 C72 C84 -82.0(3) . . . . ?
C71 C66 C67 N3 -177.1(2) . . . . ?
C71 C66 C67 C68 -0.8(4) . . . . ?
C71 C72 C73 C74 -159.1(2) . . . . ?
C71 C72 C73 C78 21.3(3) . . . . ?
C72 C73 C74 C75 177.5(2) . . . . ?
C72 C73 C78 O9 2.4(3) . . . . ?
C72 C73 C78 C77 -176.0(2) . . . . ?
C73 C74 C75 C76 -1.2(3) . . . . ?
C73 C74 C75 C85 178.9(2) . . . . ?
C74 C73 C78 O9 -177.29(19) . . . . ?
C74 C73 C78 C77 4.3(3) . . . . ?
C74 C75 C76 C77 4.2(3) . . . . ?
C74 C75 C85 C86 0.4(4) . . . . ?
C74 C75 C85 C87 120.7(3) . . . . ?
C74 C75 C85 C88 -119.9(3) . . . . ?
C75 C76 C77 N4 179.4(2) . . . . ?
C75 C76 C77 C78 -2.9(3) . . . . ?
C76 C75 C85 C86 -179.5(2) . . . . ?
C76 C75 C85 C87 -59.2(3) . . . . ?
C76 C75 C85 C88 60.1(3) . . . . ?
C76 C77 C78 O9 179.98(18) . . . . ?
C76 C77 C78 C73 -1.5(3) . . . . ?
C78 O9 C66 C67 -154.29(19) . . . . ?
C78 O9 C66 C71 23.5(3) . . . . ?
C78 C73 C74 C75 -2.8(3) . . . . ?
C79 C69 C70 C71 177.7(5) . . . . ?
C79A C69 C70 C71 176.8(3) . . . . ?
C83 C72 C73 C74 -38.2(3) . . . . ?
C83 C72 C73 C78 142.2(2) . . . . ?
C84 C72 C73 C74 81.9(3) . . . . ?
C84 C72 C73 C78 -97.8(3) . . . . ?
C85 C75 C76 C77 -175.8(2) . . . . ?
C89 Si3 N3 Al1 77.73(18) . . . . ?
C89 Si3 N3 C67 -100.5(2) . . . . ?
C92 Si3 N3 Al1 -40.34(19) . . . . ?
C92 Si3 N3 C67 141.4(2) . . . . ?
C92 Si3 C89 C90 -171.0(2) . . . . ?
C92 Si3 C89 C91 62.3(2) . . . . ?
C95 Si3 N3 Al1 -163.81(15) . . . . ?
C95 Si3 N3 C67 17.9(2) . . . . ?
C95 Si3 C89 C90 -52.1(2) . . . . ?
C95 Si3 C89 C91 -178.8(2) . . . . ?
C98 Si4 N4 Al1 -76.85(16) . . . . ?
C98 Si4 N4 C77 93.16(19) . . . . ?
C98 Si4 C101 C102 -45.4(3) . . . . ?
C98 Si4 C101 C103 -172.0(2) . . . . ?
C101 Si4 N4 Al1 42.30(17) . . . . ?
C101 Si4 N4 C77 -147.69(19) . . . . ?
C104 Si4 N4 Al1 163.50(14) . . . . ?
C104 Si4 N4 C77 -26.5(2) . . . . ?
C104 Si4 C101 C102 70.0(3) . . . . ?
C104 Si4 C101 C103 -56.6(3) . . . . ?
C107 C108 C109 O10 177.3(2) . . . . ?
C107 C108 C109 C110 1.3(4) . . . . ?
C108 C107 C112 C111 -0.1(4) . . . . ?
C108 C109 C110 C111 -0.5(4) . . . . ?
C109 O10 C113 C114 172.2(3) . . . . ?
C109 O10 C113 C118 -7.7(4) . . . . ?
C109 C110 C111 C112 -0.5(5) . . . . ?
C110 C111 C112 C107 0.8(5) . . . . ?
C112 C107 C108 C109 -1.0(3) . . . . ?
C113 O10 C109 C108 84.9(3) . . . . ?
C113 O10 C109 C110 -99.0(3) . . . . ?
C113 C114 C115 K1 71.0(4) . . . . ?
C113 C114 C115 C116 0.2(6) . . . . ?
C114 C113 C118 C117 -0.1(5) . . . . ?
C114 C115 C116 K1 92.4(4) . . . . ?
C114 C115 C116 C117 -0.6(6) . . . . ?
C115 C116 C117 K1 91.2(3) . . . . ?
C115 C116 C117 C118 0.7(5) . . . . ?
C116 C117 C118 C113 -0.3(5) . . . . ?
C118 C113 C114 C115 0.1(5) . . . . ?
C119 O11 C130 C129 176.9(4) . . . . ?
C120 O12 C121 C122 179.8(4) . . . . ?
C121 O12 C120 C119 -175.6(4) . . . . ?
C122 O13 C123 C124 -177.9(4) . . . . ?
C123 O13 C122 C121 176.6(4) . . . . ?
C124 O14 C125 C126 175.8(3) . . . . ?
C125 O14 C124 C123 178.4(3) . . . . ?
C126 O15 C127 C128 -179.8(4) . . . . ?
C127 O15 C126 C125 179.7(3) . . . . ?
C128 O16 C129 C130 178.6(4) . . . . ?
C129 O16 C128 C127 -176.8(4) . . . . ?
C130 O11 C119 C120 176.2(4) . . . . ?
C136 C131 C132 C133 0.0 . . . . ?
C131 C136 C135 C134 0.0 . . . . ?
C131 C132 C133 C134 0.0 . . . . ?
C132 C133 C134 C135 0.0 . . . . ?
C133 C134 C135 C136 0.0 . . . . ?
C135 C136 C131 C132 0.0 . . . . ?
C137 C138 C139 C140 1.3(6) . . . . ?
C138 C137 C142 K2 80.7(4) . . . . ?
C138 C137 C142 C141 1.5(7) . . . . ?
C138 C139 C140 C141 0.3(6) . . . . ?
C139 C140 C141 C142 -1.0(7) . . . . ?
C140 C141 C142 K2 -73.7(4) . . . . ?
C140 C141 C142 C137 0.1(7) . . . . ?
C142 C137 C138 C139 -2.2(6) . . . . ?
C146 C145 C144 C143 0.0 . . . . ?
C145 C146 C147 C148 0.0 . . . . ?
C145 C144 C143 C148 0.0 . . . . ?
C144 C143 C148 C147 0.0 . . . . ?
C143 C148 C147 C146 0.0 . . . . ?
C147 C146 C145 C144 0.0 . . . . ?
C154 C153 C152 C151 0.0 . . . . ?
C153 C154 C149 C150 0.0 . . . . ?
C153 C152 C151 C150 0.0 . . . . ?
C152 C151 C150 C149 0.0 . . . . ?
C151 C150 C149 C154 0.0 . . . . ?
C149 C154 C153 C152 0.0 . . . . ?
C155 C156 C157 C155 0.0(7) . . . 2_656 ?
C157 C155 C156 C157 -0.1(7) 2_656 . . . ?
C161 C162 C163 C158 0.0 . . . . ?
C162 C161 C160 C159 0.0 . . . . ?
C162 C163 C158 C159 0.0 . . . . ?
C163 C158 C159 C160 0.0 . . . . ?
C158 C159 C160 C161 0.0 . . . . ?
C160 C161 C162 C163 0.0 . . . . ?
C166 C165 C164 C169 0.0 . . . . ?
C165 C166 C167 C168 0.0 . . . . ?
C165 C164 C169 C168 0.0 . . . . ?
C164 C169 C168 C167 0.0 . . . . ?
C169 C168 C167 C166 0.0 . . . . ?
C167 C166 C165 C164 0.0 . . . . ?
C170 C175 C174 C173 0.0 . . . . ?
C175 C170 C171 C172 0.0 . . . . ?
C175 C174 C173 C172 0.0 . . . . ?
C174 C173 C172 C171 0.0 . . . . ?
C173 C172 C171 C170 0.0 . . . . ?
C171 C170 C175 C174 0.0 . . . . ?
C176 C181 C180 C179 0.0 . . . . ?
C181 C176 C177 C178 0.0 . . . . ?
C181 C180 C179 C178 0.0 . . . . ?
C180 C179 C178 C177 0.0 . . . . ?
C179 C178 C177 C176 0.0 . . . . ?
C177 C176 C181 C180 0.0 . . . . ?
C186 C185 C184 C183 0.0 . . . . ?
C185 C186 C187 C182 0.0 . . . . ?
C185 C184 C183 C182 0.0 . . . . ?
C184 C183 C182 C187 0.0 . . . . ?
C183 C182 C187 C186 0.0 . . . . ?
C187 C186 C185 C184 0.0 . . . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.164
_oxdiff_exptl_absorpt_empirical_full_min 0.461
