# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_Compound1-Et2O
_database_code_depnum_ccdc_archive 'CCDC 2310396'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2023-11-26 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;
_audit_creation_date             2022-12-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78 H140 Al2 K2 N4 O10 Si4'
_chemical_formula_sum            'C78 H140 Al2 K2 N4 O10 Si4'
_chemical_formula_weight         1538.45
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C78 H140 N4 O10 Al2 K2 Si4'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   15.7613(2)
_cell_length_b                   13.63024(18)
_cell_length_c                   21.2238(18)
_cell_angle_alpha                90
_cell_angle_beta                 89.397(3)
_cell_angle_gamma                90
_cell_volume                     4559.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    48991
_cell_measurement_temperature    119.99(10)
_cell_measurement_theta_max      72.6260
_cell_measurement_theta_min      4.9350
_shelx_estimated_absorpt_T_max   0.662
_shelx_estimated_absorpt_T_min   0.542
_exptl_absorpt_coefficient_mu    2.016
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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    1.121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1672
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.1113
0 -1 0 0.1113
1 0 1 0.1254
-1 0 -1 0.1254
0 0 -1 0.1237
0 0 1 0.1237
1 0 -1 0.1522
-1 0 1 0.1522

_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.247
_exptl_crystal_size_min          0.223
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0014 1.0013 0.0027 -0.0018 0.0984 0.0560
-0.0014 -1.0013 -0.0027 0.0018 -0.0984 -0.0560
1.0002 -0.0039 0.9711 0.1208 0.0055 -0.0064
-1.0002 0.0039 -0.9711 -0.1208 -0.0055 0.0064
0.0004 0.0011 -0.9990 -0.0468 0.0268 -0.0486
-0.0004 -0.0011 0.9990 0.0468 -0.0268 0.0486
1.0010 -0.0018 -1.0270 0.0273 0.0591 -0.1036
-1.0010 0.0018 1.0270 -0.0273 -0.0591 0.1036

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24344
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_min         3.475
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_detector_type            EosS2
_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   -110.00 -39.00   1.00    1.00    --  -37.60-178.00 -60.00   71
  2  ω   -105.00 -21.00   1.00    1.00    --  -37.60 -57.00-150.00   84
  3  ω   -105.00 -21.00   1.00    1.00    --  -37.60 -57.00 -60.00   84
  4  ω    -54.00  30.00   1.00    1.00    --  -37.60  57.00   0.00   84
  5  ω      5.00  31.00   1.00    1.00    --   37.60  87.00 141.30   26
  6  ω      8.00 109.00   1.00    1.00    --   37.60  19.00 -90.00  101
  7  ω      6.00  32.00   1.00    1.00    --   37.60  85.00 -57.34   26
  8  ω      8.00  34.00   1.00    1.00    --   37.60  83.00 103.92   26
  9  ω      6.00  77.00   1.00    1.00    --   37.60 -99.00   0.00   71
 10  ω    -34.00  67.00   1.00    1.00    --   37.60 -19.00  60.00  101
 11  ω      6.00  32.00   1.00    1.00    --   37.60  85.00-140.25   26
 12  ω      5.00  31.00   1.00    1.00    --   37.60  87.00-178.98   26
 13  ω     41.00 136.00   1.00    3.18    --  109.00 -77.00  60.00   95
 14  ω     39.00 130.00   1.00    3.18    --  109.00 -30.00 -90.00   91
 15  ω     42.00 127.00   1.00    3.18    --  109.00 -61.00-150.00   85
 16  ω     71.00 178.00   1.00    3.18    --  109.00  15.00  60.00  107
 17  ω     92.00 177.00   1.00    3.18    --  109.00  45.00 120.00   85
 18  ω     39.00 109.00   1.00    3.18    --  109.00-111.00 150.00   70
 19  ω     88.00 178.00   1.00    3.18    --  109.00  30.00-180.00   90
 20  ω    103.00 177.00   1.00    3.18    --  109.00  77.00-180.00   74
 21  ω     41.00 136.00   1.00    3.18    --  109.00 -77.00 -90.00   95
 22  ω     39.00 130.00   1.00    3.18    --  109.00 -30.00 150.00   91
 23  ω     39.00 109.00   1.00    3.18    --  109.00-111.00 -60.00   70
 24  ω     40.00 106.00   1.00    3.18    --  109.00 -94.00-150.00   66
 25  ω     40.00 106.00   1.00    3.18    --  109.00 -94.00-180.00   66
 26  ω     39.00 109.00   1.00    3.18    --  109.00-111.00  60.00   70
 27  ω     40.00 106.00   1.00    3.18    --  109.00 -94.00 -90.00   66
 28  ω     39.00 109.00   1.00    3.18    --  109.00-111.00 -90.00   70
 29  ω     39.00 109.00   1.00    3.18    --  109.00-111.00  30.00   70
 30  ω     88.00 178.00   1.00    3.18    --  109.00  30.00 -90.00   90
 31  ω     39.00 109.00   1.00    3.18    --  109.00-111.00-180.00   70
 32  ω     39.00 109.00   1.00    3.18    --  109.00-111.00  90.00   70
 33  ω     41.00 126.00   1.00    3.18    --  109.00 -45.00  30.00   85
 34  ω     39.00 109.00   1.00    3.18    --  109.00-111.00 -30.00   70
 35  ω     88.00 178.00   1.00    3.18    --  109.00  30.00 150.00   90
 36  ω     39.00 130.00   1.00    3.18    --  109.00 -30.00-120.00   91
 37  ω     42.00 127.00   1.00    3.18    --  109.00 -61.00 -60.00   85
 38  ω     71.00 178.00   1.00    3.18    --  109.00  15.00 -90.00  107
 39  ω     71.00 178.00   1.00    3.18    --  109.00  15.00  90.00  107
 40  ω     39.00 130.00   1.00    3.18    --  109.00 -30.00  90.00   91
 41  ω     41.00 126.00   1.00    3.18    --  109.00 -45.00  90.00   85
 42  ω     77.00 108.00   1.00    3.18    --  109.00-111.00   0.00   31
 43  ω     67.00  92.00   1.00    3.18    --  109.00 -15.00 -30.00   25
 44  ω    100.00 147.00   1.00    3.18    --  109.00 -15.00 -30.00   47
 45  ω     67.00 126.00   1.00    3.18    --  109.00 -61.00  30.00   59
 46  ω    110.00 137.00   1.00    3.18    --  109.00  30.00  60.00   27
 47  ω     89.00 126.00   1.00    3.18    --  109.00  30.00 -30.00   37
 48  ω     86.00 134.00   1.00    3.18    --  109.00  15.00 -30.00   48
 49  ω     96.00 123.00   1.00    3.18    --  109.00 -77.00 120.00   27
 50  ω     39.00  66.00   1.00    3.18    --  109.00-111.00   0.00   27
 51  ω     79.00 104.00   1.00    3.18    --  109.00 -94.00 -60.00   25
 52  ω     93.00 118.00   1.00    3.18    --  109.00  45.00-150.00   25
 53  ω     76.00 103.00   1.00    3.18    --  109.00 -61.00 -30.00   27
 54  ω     82.00 109.00   1.00    3.18    --  109.00-111.00-150.00   27
 55  ω     57.00  92.00   1.00    3.18    --  109.00 -45.00 -60.00   35
 56  ω     40.00  65.00   1.00    3.18    --  109.00 -30.00  30.00   25
 57  ω     90.00 130.00   1.00    3.18    --  109.00 -30.00  30.00   40
 58  ω     80.00 106.00   1.00    3.18    --  109.00 -94.00  60.00   26
 59  ω     98.00 125.00   1.00    3.18    --  109.00 -15.00 -60.00   27
 60  ω     54.00  92.00   1.00    3.18    --  109.00 -77.00-150.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0752710000
_diffrn_orient_matrix_UB_12      -0.0020312000
_diffrn_orient_matrix_UB_13      0.0468279000
_diffrn_orient_matrix_UB_21      0.0318476000
_diffrn_orient_matrix_UB_22      0.0982519000
_diffrn_orient_matrix_UB_23      -0.0267004000
_diffrn_orient_matrix_UB_31      -0.0534541000
_diffrn_orient_matrix_UB_32      0.0558882000
_diffrn_orient_matrix_UB_33      0.0486566000
_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         0.878
_reflns_Friedel_fraction_full    0.961
_reflns_Friedel_fraction_max     0.960
_reflns_number_gt                23544
_reflns_number_total             24344
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.146
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details 
;
 Flack x determined using 7409 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     954
_refine_ls_number_reflns         24344
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.054
_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)+(0.0419P)²+0.4864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0745
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5100(7)
 0.4900(7)
2. 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
3. Restrained distances
 O5-C38A \\sim O5-C38B
 with sigma of 0.02
 C39A-C38A \\sim C39A-C38B
 with sigma of 0.02
 C38A-C39B \\sim C38B-C39B
 with sigma of 0.02
4. Others
 Sof(C39B)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C38B)=Sof(H38C)=Sof(H38D)=1-FVAR(1)
 Sof(C39A)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C38A)=Sof(H38A)=Sof(H38B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C49(H49), C46(H46), C7(H7), C23(H23), C62(H62), C65(H65), C26(H26), C10(H10)
5.b Secondary CH2 refined with riding coordinates:
 C013(H01A,H01B), C30(H30A,H30B), C01I(H01C,H01D), C29(H29A,H29B), C68(H68A,
 H68B), C024(H02A,H02B), C36(H36A,H36B), C029(H02C,H02D), C69(H69A,H69B),
 C32(H32A,H32B), C34(H34A,H34B), C38A(H38A,H38B), C38B(H38C,H38D)
5.c Aromatic/amide H refined with riding coordinates:
 C42(H42), C60(H60), C43(H43), C59(H59), C58(H58), C19(H19), C21(H21),
 C44(H44), C5(H5), C4(H4), C20(H20), C3(H3)
5.d Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C8(H8A,H8B,H8C), C55(H55A,H55B,H55C), C63(H63A,H63B,
 H63C), C11(H11A,H11B,H11C), C25(H25A,H25B,H25C), C33(H33A,H33B,H33C), C50(H50A,
 H50B,H50C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C01M(H01E,H01F,H01G),
 C28(H28A,H28B,H28C), C66(H66A,H66B,H66C), C9(H9A,H9B,H9C), C01W(H01H,H01I,
 H01J), C54(H54A,H54B,H54C), C01Z(H01K,H01L,H01M), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C53(H53A,H53B,H53C), C02B(H02E,H02F,H02G), C64(H64A,H64B,
 H64C), C16(H16A,H16B,H16C), C37(H37A,H37B,H37C), C12(H12A,H12B,H12C), C24(H24A,
 H24B,H24C), C15(H15A,H15B,H15C), C51(H51A,H51B,H51C), C67(H67A,H67B,H67C),
 C35(H35A,H35B,H35C), C27(H27A,H27B,H27C), C39A(H39A,H39B,H39C), C39B(H39D,H39E,
 H39F)
;
_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
K2 K 0.78475(5) 0.64242(6) 0.73109(4) 0.03858(18) Uani 1 1 d . . . . .
K1 K 0.69963(4) 0.34108(6) 0.74251(4) 0.03391(16) Uani 1 1 d . . . . .
Al2 Al 0.45594(5) 0.69385(7) 0.74210(4) 0.01971(17) Uani 1 1 d . . . . .
Al1 Al 1.03288(4) 0.29346(7) 0.74870(4) 0.01940(17) Uani 1 1 d . . . . .
Si3 Si 0.37177(4) 0.86670(7) 0.67168(4) 0.02443(18) Uani 1 1 d . . . . .
Si1 Si 1.12067(5) 0.11717(7) 0.68357(4) 0.02614(19) Uani 1 1 d . . . . .
Si4 Si 0.42190(5) 0.89418(7) 0.80789(4) 0.02634(18) Uani 1 1 d . . . . .
Si2 Si 1.06194(5) 0.09459(7) 0.81765(4) 0.02622(18) Uani 1 1 d . . . . .
O2 O 0.91938(11) 0.32824(18) 0.74700(10) 0.0225(4) Uani 1 1 d . . . . .
O7 O 0.56841(12) 0.65648(19) 0.74545(10) 0.0247(5) Uani 1 1 d . . . . .
O8 O 0.65286(16) 0.5264(3) 0.74498(16) 0.0435(7) Uani 1 1 d . . . . .
O1 O 1.10409(14) 0.0600(2) 0.75054(13) 0.0318(5) Uani 1 1 d . . . . .
O3 O 0.83351(15) 0.4560(2) 0.73559(14) 0.0370(6) Uani 1 1 d . . . . .
O4 O 0.90729(18) 0.6945(3) 0.64220(14) 0.0424(6) Uani 1 1 d . . . . .
O6 O 0.38474(14) 0.9271(2) 0.73830(12) 0.0297(5) Uani 1 1 d . . . . .
N4 N 0.42404(15) 0.7686(2) 0.81049(12) 0.0232(6) Uani 1 1 d . . . . .
O10 O 0.63370(17) 0.2822(3) 0.85295(13) 0.0424(7) Uani 1 1 d . . . . .
C70 C 0.5811(2) 0.5621(3) 0.74308(16) 0.0286(7) Uani 1 1 d . . . . .
O9 O 0.58254(17) 0.2934(3) 0.64791(14) 0.0427(7) Uani 1 1 d . . . . .
N3 N 0.44413(14) 0.7727(2) 0.67141(12) 0.0202(5) Uani 1 1 d . . . . .
N2 N 1.06117(15) 0.2207(2) 0.81916(13) 0.0235(6) Uani 1 1 d . . . . .
N1 N 1.05113(14) 0.2142(2) 0.67907(13) 0.0223(5) Uani 1 1 d . . . . .
C31 C 0.90535(19) 0.4204(3) 0.73739(15) 0.0255(7) Uani 1 1 d . . . . .
C42 C 0.5199(2) 0.6428(4) 0.52716(17) 0.0389(9) Uani 1 1 d . . . . .
H42 H 0.503073 0.590933 0.500160 0.047 Uiso 1 1 calc R U . . .
C49 C 0.60196(17) 0.8810(3) 0.64604(15) 0.0263(7) Uani 1 1 d . . . . .
H49 H 0.554816 0.899699 0.675572 0.032 Uiso 1 1 calc R U . . .
C46 C 0.38105(19) 0.6218(3) 0.58260(16) 0.0298(7) Uani 1 1 d . . . . .
H46 H 0.357038 0.639528 0.624886 0.036 Uiso 1 1 calc R U . . .
C7 C 0.89146(17) 0.1152(3) 0.64171(15) 0.0256(7) Uani 1 1 d . . . . .
H7 H 0.934546 0.092948 0.672860 0.031 Uiso 1 1 calc R U . . .
O5 O 0.8449(2) 0.6947(3) 0.84582(15) 0.0473(7) Uani 1 1 d D . . . .
C40 C 0.49320(17) 0.7474(3) 0.61732(15) 0.0225(7) Uani 1 1 d . . . . .
C41 C 0.46709(18) 0.6709(3) 0.57625(16) 0.0282(8) Uani 1 1 d . . . . .
C52 C 0.3875(2) 0.9542(3) 0.60490(18) 0.0357(8) Uani 1 1 d . . . . .
H52A H 0.336304 0.994204 0.600033 0.054 Uiso 1 1 calc R U . . .
H52B H 0.398340 0.917326 0.565995 0.054 Uiso 1 1 calc R U . . .
H52C H 0.435959 0.996857 0.613622 0.054 Uiso 1 1 calc R U . . .
C2 C 0.92898(17) 0.2003(3) 0.60511(14) 0.0243(6) Uani 1 1 d . . . . .
C17 C 1.0790(2) 0.2759(3) 0.87547(16) 0.0261(7) Uani 1 1 d . . . . .
C8 C 0.8703(2) 0.0276(3) 0.59885(19) 0.0352(8) Uani 1 1 d . . . . .
H8A H 0.825078 0.046307 0.569856 0.053 Uiso 1 1 calc R U . . .
H8B H 0.851322 -0.027826 0.624779 0.053 Uiso 1 1 calc R U . . .
H8C H 0.920983 0.008713 0.574647 0.053 Uiso 1 1 calc R U . . .
C55 C 0.3538(3) 0.9476(4) 0.8698(2) 0.0456(10) Uani 1 1 d . . . . .
H55A H 0.362701 1.018748 0.871324 0.068 Uiso 1 1 calc R U . . .
H55B H 0.368129 0.918719 0.910557 0.068 Uiso 1 1 calc R U . . .
H55C H 0.294194 0.933948 0.860384 0.068 Uiso 1 1 calc R U . . .
C60 C 0.4480(3) 0.6171(3) 0.95701(17) 0.0388(8) Uani 1 1 d . . . . .
H60 H 0.491000 0.595442 0.984768 0.047 Uiso 1 1 calc R U . . .
C45 C 0.57042(17) 0.7966(3) 0.60546(15) 0.0268(7) Uani 1 1 d . . . . .
C43 C 0.5960(2) 0.6884(4) 0.51677(18) 0.0451(11) Uani 1 1 d . . . . .
H43 H 0.632080 0.667401 0.483262 0.054 Uiso 1 1 calc R U . . .
C013 C 0.6475(3) 0.1873(4) 0.8781(2) 0.0467(10) Uani 1 1 d . . . . .
H01A H 0.592742 0.152445 0.882989 0.056 Uiso 1 1 calc R U . . .
H01B H 0.673893 0.192569 0.920078 0.056 Uiso 1 1 calc R U . . .
C59 C 0.3655(3) 0.5854(4) 0.96552(19) 0.0427(9) Uani 1 1 d . . . . .
H59 H 0.352060 0.540317 0.998298 0.051 Uiso 1 1 calc R U . . .
C63 C 0.2093(2) 0.6352(3) 0.79462(19) 0.0393(8) Uani 1 1 d . . . . .
H63A H 0.253122 0.612030 0.765121 0.059 Uiso 1 1 calc R U . . .
H63B H 0.160507 0.659501 0.770960 0.059 Uiso 1 1 calc R U . . .
H63C H 0.191197 0.580980 0.821938 0.059 Uiso 1 1 calc R U . . .
C58 C 0.3017(2) 0.6195(3) 0.92596(18) 0.0378(8) Uani 1 1 d . . . . .
H58 H 0.244956 0.598470 0.933129 0.045 Uiso 1 1 calc R U . . .
C11 C 1.1898(2) 0.3151(4) 0.5463(2) 0.0468(11) Uani 1 1 d . . . . .
H11A H 1.186480 0.243415 0.548391 0.070 Uiso 1 1 calc R U . . .
H11B H 1.247861 0.336270 0.555116 0.070 Uiso 1 1 calc R U . . .
H11C H 1.173832 0.337177 0.504089 0.070 Uiso 1 1 calc R U . . .
C22 C 1.1627(2) 0.3075(3) 0.88915(17) 0.0318(7) Uani 1 1 d . . . . .
C1 C 1.00759(17) 0.2433(3) 0.62231(15) 0.0221(6) Uani 1 1 d . . . . .
C25 C 0.8563(2) 0.3477(4) 0.9054(2) 0.0439(10) Uani 1 1 d . . . . .
H25A H 0.855893 0.381217 0.946229 0.066 Uiso 1 1 calc R U . . .
H25B H 0.800142 0.319674 0.897578 0.066 Uiso 1 1 calc R U . . .
H25C H 0.870502 0.394834 0.872011 0.066 Uiso 1 1 calc R U . . .
C30 C 0.98288(19) 0.4842(3) 0.72740(19) 0.0324(8) Uani 1 1 d . . . . .
H30A H 0.974757 0.547046 0.750049 0.039 Uiso 1 1 calc R U . . .
H30B H 0.989374 0.499051 0.681949 0.039 Uiso 1 1 calc R U . . .
C33 C 0.9753(4) 0.8061(5) 0.7131(3) 0.0641(14) Uani 1 1 d . . . . .
H33A H 0.927869 0.852419 0.710623 0.096 Uiso 1 1 calc R U . . .
H33B H 1.028024 0.842315 0.720425 0.096 Uiso 1 1 calc R U . . .
H33C H 0.965186 0.760200 0.747883 0.096 Uiso 1 1 calc R U . . .
C50 C 0.67892(19) 0.8507(3) 0.68644(17) 0.0340(8) Uani 1 1 d . . . . .
H50A H 0.662277 0.797215 0.714875 0.051 Uiso 1 1 calc R U . . .
H50B H 0.697915 0.907032 0.711239 0.051 Uiso 1 1 calc R U . . .
H50C H 0.725254 0.828531 0.658759 0.051 Uiso 1 1 calc R U . . .
C61 C 0.4682(2) 0.6808(3) 0.90776(16) 0.0305(7) Uani 1 1 d . . . . .
C56 C 0.4038(2) 0.7130(3) 0.86578(15) 0.0255(7) Uani 1 1 d . . . . .
C6 C 1.04039(19) 0.3190(3) 0.58371(16) 0.0285(7) Uani 1 1 d . . . . .
C14 C 1.1037(2) 0.0305(3) 0.61637(19) 0.0344(8) Uani 1 1 d . . . . .
H14A H 1.154830 -0.009381 0.609873 0.052 Uiso 1 1 calc R U . . .
H14B H 1.092060 0.067946 0.578012 0.052 Uiso 1 1 calc R U . . .
H14C H 1.055468 -0.012452 0.626060 0.052 Uiso 1 1 calc R U . . .
C01I C 0.5053(3) 0.2410(5) 0.6527(2) 0.0518(12) Uani 1 1 d . . . . .
H01C H 0.501720 0.192610 0.618063 0.062 Uiso 1 1 calc R U . . .
H01D H 0.456916 0.286889 0.649104 0.062 Uiso 1 1 calc R U . . .
C19 C 1.0295(3) 0.3667(4) 0.96621(18) 0.0415(9) Uani 1 1 d . . . . .
H19 H 0.984405 0.385210 0.993803 0.050 Uiso 1 1 calc R U . . .
C23 C 0.9225(2) 0.2657(3) 0.90583(17) 0.0333(8) Uani 1 1 d . . . . .
H23 H 0.920940 0.231699 0.864103 0.040 Uiso 1 1 calc R U . . .
C13 C 1.23463(19) 0.1545(4) 0.6845(2) 0.0401(9) Uani 1 1 d . . . . .
H13A H 1.241281 0.212075 0.711627 0.060 Uiso 1 1 calc R U . . .
H13B H 1.253482 0.170535 0.641590 0.060 Uiso 1 1 calc R U . . .
H13C H 1.268937 0.100318 0.700802 0.060 Uiso 1 1 calc R U . . .
C01M C 0.7045(3) 0.1316(4) 0.8344(3) 0.0545(11) Uani 1 1 d . . . . .
H01E H 0.676292 0.122459 0.793926 0.082 Uiso 1 1 calc R U . . .
H01F H 0.717475 0.067452 0.852786 0.082 Uiso 1 1 calc R U . . .
H01G H 0.757331 0.168400 0.827843 0.082 Uiso 1 1 calc R U . . .
C28 C 1.2718(2) 0.3587(4) 0.8097(2) 0.0462(10) Uani 1 1 d . . . . .
H28A H 1.226922 0.382240 0.781879 0.069 Uiso 1 1 calc R U . . .
H28B H 1.319812 0.335054 0.784189 0.069 Uiso 1 1 calc R U . . .
H28C H 1.290644 0.412524 0.836773 0.069 Uiso 1 1 calc R U . . .
C66 C 0.6244(3) 0.6346(4) 0.9061(2) 0.0515(12) Uani 1 1 d . . . . .
H66A H 0.680987 0.661134 0.896843 0.077 Uiso 1 1 calc R U . . .
H66B H 0.610841 0.583465 0.875385 0.077 Uiso 1 1 calc R U . . .
H66C H 0.623540 0.606498 0.948620 0.077 Uiso 1 1 calc R U . . .
C9 C 0.81257(19) 0.1461(3) 0.67798(17) 0.0326(8) Uani 1 1 d . . . . .
H9A H 0.827165 0.197924 0.707982 0.049 Uiso 1 1 calc R U . . .
H9B H 0.789394 0.089548 0.700886 0.049 Uiso 1 1 calc R U . . .
H9C H 0.770134 0.170805 0.648522 0.049 Uiso 1 1 calc R U . . .
C29 C 1.06446(18) 0.4340(3) 0.75105(16) 0.0265(6) Uani 1 1 d . . . . .
H29A H 1.078268 0.455228 0.794359 0.032 Uiso 1 1 calc R U . . .
H29B H 1.113373 0.447878 0.722793 0.032 Uiso 1 1 calc R U . . .
C62 C 0.2453(2) 0.7185(3) 0.83507(17) 0.0324(8) Uani 1 1 d . . . . .
H62 H 0.267817 0.770176 0.805984 0.039 Uiso 1 1 calc R U . . .
C68 C 0.42074(19) 0.5543(3) 0.74632(16) 0.0272(6) Uani 1 1 d . . . . .
H68A H 0.395444 0.538382 0.787974 0.033 Uiso 1 1 calc R U . . .
H68B H 0.379236 0.538709 0.713086 0.033 Uiso 1 1 calc R U . . .
C57 C 0.3188(2) 0.6833(3) 0.87645(16) 0.0287(7) Uani 1 1 d . . . . .
C21 C 1.1767(3) 0.3716(3) 0.9398(2) 0.0406(9) Uani 1 1 d . . . . .
H21 H 1.232583 0.394066 0.948059 0.049 Uiso 1 1 calc R U . . .
C44 C 0.6205(2) 0.7654(4) 0.55518(17) 0.0369(9) Uani 1 1 d . . . . .
H44 H 0.672911 0.797686 0.546871 0.044 Uiso 1 1 calc R U . . .
C01W C 0.5012(4) 0.1901(6) 0.7140(3) 0.0681(15) Uani 1 1 d . . . . .
H01H H 0.449960 0.149501 0.716059 0.102 Uiso 1 1 calc R U . . .
H01I H 0.499661 0.238607 0.748055 0.102 Uiso 1 1 calc R U . . .
H01J H 0.551398 0.148293 0.718575 0.102 Uiso 1 1 calc R U . . .
C18 C 1.0122(2) 0.3045(3) 0.91546(16) 0.0309(7) Uani 1 1 d . . . . .
C54 C 0.5291(2) 0.9512(3) 0.8155(2) 0.0378(8) Uani 1 1 d . . . . .
H54A H 0.569261 0.918020 0.787133 0.057 Uiso 1 1 calc R U . . .
H54B H 0.548379 0.944595 0.859086 0.057 Uiso 1 1 calc R U . . .
H54C H 0.525921 1.020868 0.804416 0.057 Uiso 1 1 calc R U . . .
C01Z C 0.6137(3) 0.3691(5) 0.9538(2) 0.0587(13) Uani 1 1 d . . . . .
H01K H 0.668499 0.401470 0.946744 0.088 Uiso 1 1 calc R U . . .
H01L H 0.621629 0.310907 0.980147 0.088 Uiso 1 1 calc R U . . .
H01M H 0.574674 0.414660 0.975035 0.088 Uiso 1 1 calc R U . . .
C47 C 0.3851(3) 0.5100(4) 0.5789(2) 0.0444(9) Uani 1 1 d . . . . .
H47A H 0.404309 0.490296 0.536667 0.067 Uiso 1 1 calc R U . . .
H47B H 0.328649 0.482608 0.587304 0.067 Uiso 1 1 calc R U . . .
H47C H 0.425011 0.485399 0.610257 0.067 Uiso 1 1 calc R U . . .
C65 C 0.5591(2) 0.7165(3) 0.90226(17) 0.0340(8) Uani 1 1 d . . . . .
H65 H 0.566015 0.748689 0.860190 0.041 Uiso 1 1 calc R U . . .
C5 C 0.9928(2) 0.3528(4) 0.53247(17) 0.0381(9) Uani 1 1 d . . . . .
H5 H 1.015072 0.404633 0.507311 0.046 Uiso 1 1 calc R U . . .
C48 C 0.3192(2) 0.6606(4) 0.53220(19) 0.0396(9) Uani 1 1 d . . . . .
H48A H 0.315362 0.732220 0.535264 0.059 Uiso 1 1 calc R U . . .
H48B H 0.262929 0.631827 0.539240 0.059 Uiso 1 1 calc R U . . .
H48C H 0.340184 0.642362 0.490174 0.059 Uiso 1 1 calc R U . . .
C024 C 0.5770(3) 0.3389(5) 0.8911(2) 0.0581(13) Uani 1 1 d . . . . .
H02A H 0.524735 0.300208 0.898960 0.070 Uiso 1 1 calc R U . . .
H02B H 0.560730 0.398589 0.867589 0.070 Uiso 1 1 calc R U . . .
C26 C 1.2378(2) 0.2754(3) 0.85034(19) 0.0343(8) Uani 1 1 d . . . . .
H26 H 1.218868 0.221485 0.821753 0.041 Uiso 1 1 calc R U . . .
C53 C 0.25958(18) 0.8224(3) 0.66921(18) 0.0357(8) Uani 1 1 d . . . . .
H53A H 0.254933 0.759825 0.691735 0.054 Uiso 1 1 calc R U . . .
H53B H 0.242755 0.813211 0.625285 0.054 Uiso 1 1 calc R U . . .
H53C H 0.222259 0.870913 0.689325 0.054 Uiso 1 1 calc R U . . .
C4 C 0.9143(2) 0.3132(4) 0.51730(18) 0.0407(9) Uani 1 1 d . . . . .
H4 H 0.882518 0.338310 0.483102 0.049 Uiso 1 1 calc R U . . .
C36 C 0.8388(3) 0.7838(4) 0.8810(2) 0.0487(11) Uani 1 1 d . . . . .
H36A H 0.895697 0.813606 0.885719 0.058 Uiso 1 1 calc R U . . .
H36B H 0.814973 0.770722 0.923507 0.058 Uiso 1 1 calc R U . . .
C029 C 0.5900(3) 0.3418(5) 0.5883(2) 0.0513(12) Uani 1 1 d . . . . .
H02C H 0.541105 0.386326 0.582226 0.062 Uiso 1 1 calc R U . . .
H02D H 0.590080 0.292737 0.553859 0.062 Uiso 1 1 calc R U . . .
C69 C 0.5032(2) 0.4990(3) 0.7358(2) 0.0394(9) Uani 1 1 d . . . . .
H69A H 0.505957 0.443960 0.766116 0.047 Uiso 1 1 calc R U . . .
H69B H 0.503333 0.470643 0.692798 0.047 Uiso 1 1 calc R U . . .
C02B C 0.6704(3) 0.3989(5) 0.5865(2) 0.0575(13) Uani 1 1 d . . . . .
H02E H 0.674670 0.434772 0.546608 0.086 Uiso 1 1 calc R U . . .
H02F H 0.718655 0.353957 0.590140 0.086 Uiso 1 1 calc R U . . .
H02G H 0.670855 0.445479 0.621673 0.086 Uiso 1 1 calc R U . . .
C32 C 0.9827(3) 0.7503(5) 0.6524(3) 0.0544(12) Uani 1 1 d . . . . .
H32A H 0.991624 0.796623 0.617013 0.065 Uiso 1 1 calc R U . . .
H32B H 1.032254 0.705717 0.653972 0.065 Uiso 1 1 calc R U . . .
C34 C 0.9108(3) 0.6435(4) 0.5832(2) 0.0458(10) Uani 1 1 d . . . . .
H34A H 0.961256 0.600296 0.581676 0.055 Uiso 1 1 calc R U . . .
H34B H 0.915406 0.691195 0.548132 0.055 Uiso 1 1 calc R U . . .
C64 C 0.1739(2) 0.7636(4) 0.8740(2) 0.0445(10) Uani 1 1 d . . . . .
H64A H 0.143929 0.711882 0.897367 0.067 Uiso 1 1 calc R U . . .
H64B H 0.134142 0.797096 0.846083 0.067 Uiso 1 1 calc R U . . .
H64C H 0.197543 0.811020 0.903803 0.067 Uiso 1 1 calc R U . . .
C20 C 1.1105(3) 0.4020(4) 0.97737(19) 0.0431(9) Uani 1 1 d . . . . .
H20 H 1.120041 0.446859 1.010806 0.052 Uiso 1 1 calc R U . . .
C10 C 1.1292(2) 0.3596(3) 0.59496(18) 0.0337(8) Uani 1 1 d . . . . .
H10 H 1.147821 0.338908 0.637868 0.040 Uiso 1 1 calc R U . . .
C16 C 0.9542(2) 0.0379(3) 0.81857(19) 0.0356(8) Uani 1 1 d . . . . .
H16A H 0.919391 0.068365 0.785958 0.053 Uiso 1 1 calc R U . . .
H16B H 0.927436 0.048166 0.859933 0.053 Uiso 1 1 calc R U . . .
H16C H 0.959162 -0.032615 0.810298 0.053 Uiso 1 1 calc R U . . .
C3 C 0.8839(2) 0.2365(3) 0.55316(17) 0.0345(8) Uani 1 1 d . . . . .
H3 H 0.831201 0.207354 0.542611 0.041 Uiso 1 1 calc R U . . .
C37 C 0.7815(3) 0.8522(5) 0.8453(3) 0.0605(13) Uani 1 1 d . . . . .
H37A H 0.805414 0.863962 0.803192 0.091 Uiso 1 1 calc R U . . .
H37B H 0.776700 0.914566 0.868028 0.091 Uiso 1 1 calc R U . . .
H37C H 0.725200 0.822421 0.841578 0.091 Uiso 1 1 calc R U . . .
C12 C 1.1335(3) 0.4722(4) 0.5909(2) 0.0454(10) Uani 1 1 d . . . . .
H12A H 1.189607 0.494606 0.604251 0.068 Uiso 1 1 calc R U . . .
H12B H 1.089865 0.500798 0.618590 0.068 Uiso 1 1 calc R U . . .
H12C H 1.123706 0.493007 0.547410 0.068 Uiso 1 1 calc R U . . .
C24 C 0.9019(3) 0.1900(4) 0.9571(2) 0.0476(10) Uani 1 1 d . . . . .
H24A H 0.903372 0.221657 0.998564 0.071 Uiso 1 1 calc R U . . .
H24B H 0.943858 0.136975 0.955539 0.071 Uiso 1 1 calc R U . . .
H24C H 0.845155 0.162813 0.950146 0.071 Uiso 1 1 calc R U . . .
C15 C 1.1228(3) 0.0444(4) 0.8863(2) 0.0432(9) Uani 1 1 d . . . . .
H15A H 1.117816 -0.027244 0.886996 0.065 Uiso 1 1 calc R U . . .
H15B H 1.099613 0.071549 0.925575 0.065 Uiso 1 1 calc R U . . .
H15C H 1.182693 0.062798 0.881939 0.065 Uiso 1 1 calc R U . . .
C51 C 0.6242(2) 0.9713(4) 0.6067(2) 0.0395(9) Uani 1 1 d . . . . .
H51A H 0.672444 0.956313 0.578879 0.059 Uiso 1 1 calc R U . . .
H51B H 0.639172 1.025666 0.634738 0.059 Uiso 1 1 calc R U . . .
H51C H 0.575216 0.990067 0.581318 0.059 Uiso 1 1 calc R U . . .
C67 C 0.5773(3) 0.7941(4) 0.95294(19) 0.0454(10) Uani 1 1 d . . . . .
H67A H 0.569490 0.764968 0.994819 0.068 Uiso 1 1 calc R U . . .
H67B H 0.538042 0.849321 0.948102 0.068 Uiso 1 1 calc R U . . .
H67C H 0.635768 0.817470 0.948188 0.068 Uiso 1 1 calc R U . . .
C35 C 0.8320(3) 0.5835(5) 0.5762(2) 0.0570(13) Uani 1 1 d . . . . .
H35A H 0.832096 0.552365 0.534537 0.086 Uiso 1 1 calc R U . . .
H35B H 0.782154 0.625987 0.580476 0.086 Uiso 1 1 calc R U . . .
H35C H 0.830218 0.532779 0.608885 0.086 Uiso 1 1 calc R U . . .
C27 C 1.3100(3) 0.2351(4) 0.8918(3) 0.0529(12) Uani 1 1 d . . . . .
H27A H 1.333895 0.288567 0.916819 0.079 Uiso 1 1 calc R U . . .
H27B H 1.354489 0.206799 0.864754 0.079 Uiso 1 1 calc R U . . .
H27C H 1.287407 0.184277 0.920003 0.079 Uiso 1 1 calc R U . . .
C39A C 0.9655(7) 0.6188(7) 0.8911(5) 0.065(2) Uani 0.669(14) 1 d . . P A 1
H39A H 0.996256 0.632882 0.851726 0.098 Uiso 0.669(14) 1 calc R U P A 1
H39B H 0.986180 0.557163 0.908944 0.098 Uiso 0.669(14) 1 calc R U P A 1
H39C H 0.974680 0.672297 0.921091 0.098 Uiso 0.669(14) 1 calc R U P A 1
C38A C 0.8723(6) 0.6099(6) 0.8779(3) 0.0465(19) Uani 0.669(14) 1 d D . P A 1
H38A H 0.861829 0.551107 0.851727 0.056 Uiso 0.669(14) 1 calc R U P A 1
H38B H 0.840238 0.602700 0.917935 0.056 Uiso 0.669(14) 1 calc R U P A 1
C39B C 0.8957(10) 0.6130(12) 0.9452(7) 0.050(4) Uani 0.331(14) 1 d . . P A 2
H39D H 0.835529 0.594837 0.946261 0.075 Uiso 0.331(14) 1 calc R U P A 2
H39E H 0.904964 0.668925 0.973342 0.075 Uiso 0.331(14) 1 calc R U P A 2
H39F H 0.929928 0.557204 0.959219 0.075 Uiso 0.331(14) 1 calc R U P A 2
C38B C 0.9213(10) 0.6406(12) 0.8790(7) 0.040(4) Uani 0.331(14) 1 d D . P A 2
H38C H 0.936821 0.580905 0.854898 0.048 Uiso 0.331(14) 1 calc R U P A 2
H38D H 0.971410 0.684385 0.879869 0.048 Uiso 0.331(14) 1 calc R U P A 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
K2 K1 4.3269(10) . ?
K2 O7 3.426(2) . ?
K2 O8 2.626(3) . ?
K2 O3 2.657(3) . ?
K2 O4 2.778(3) . ?
K2 C70 3.399(4) . ?
K2 O5 2.717(3) . ?
K1 O8 2.632(3) . ?
K1 O3 2.631(3) . ?
K1 O10 2.677(3) . ?
K1 O9 2.817(3) . ?
K1 C31 3.418(3) . ?
Al2 O7 1.847(2) . ?
Al2 N4 1.839(3) . ?
Al2 N3 1.857(3) . ?
Al2 C68 1.984(4) . ?
Al1 O2 1.8514(19) . ?
Al1 N2 1.852(3) . ?
Al1 N1 1.851(3) . ?
Al1 C29 1.980(4) . ?
Si3 O6 1.651(3) . ?
Si3 N3 1.715(3) . ?
Si3 C52 1.866(4) . ?
Si3 C53 1.870(3) . ?
Si1 O1 1.639(3) . ?
Si1 N1 1.721(3) . ?
Si1 C14 1.873(4) . ?
Si1 C13 1.867(3) . ?
Si4 O6 1.656(3) . ?
Si4 N4 1.712(3) . ?
Si4 C55 1.838(4) . ?
Si4 C54 1.868(4) . ?
Si2 O1 1.635(3) . ?
Si2 N2 1.720(3) . ?
Si2 C16 1.866(4) . ?
Si2 C15 1.881(4) . ?
O2 C31 1.292(5) . ?
O7 C70 1.302(5) . ?
O8 C70 1.233(5) . ?
O3 C31 1.233(4) . ?
O4 C32 1.429(6) . ?
O4 C34 1.434(6) . ?
N4 C56 1.431(4) . ?
O10 C013 1.417(7) . ?
O10 C024 1.427(6) . ?
C70 C69 1.509(5) . ?
O9 C01I 1.414(6) . ?
O9 C029 1.431(6) . ?
N3 C40 1.420(4) . ?
N2 C17 1.442(4) . ?
N1 C1 1.448(4) . ?
C31 C30 1.513(5) . ?
C42 H42 0.9500 . ?
C42 C41 1.381(5) . ?
C42 C43 1.367(6) . ?
C49 H49 1.0000 . ?
C49 C45 1.524(5) . ?
C49 C50 1.549(4) . ?
C49 C51 1.526(5) . ?
C46 H46 1.0000 . ?
C46 C41 1.517(4) . ?
C46 C47 1.527(6) . ?
C46 C48 1.548(4) . ?
C7 H7 1.0000 . ?
C7 C2 1.513(5) . ?
C7 C8 1.540(5) . ?
C7 C9 1.515(4) . ?
O5 C36 1.429(6) . ?
O5 C38A 1.411(8) . ?
O5 C38B 1.583(15) . ?
C40 C41 1.423(5) . ?
C40 C45 1.410(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C2 C1 1.422(4) . ?
C2 C3 1.407(5) . ?
C17 C22 1.419(5) . ?
C17 C18 1.400(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C60 H60 0.9500 . ?
C60 C59 1.381(6) . ?
C60 C61 1.393(6) . ?
C45 C44 1.387(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(7) . ?
C013 H01A 0.9900 . ?
C013 H01B 0.9900 . ?
C013 C01M 1.492(7) . ?
C59 H59 0.9500 . ?
C59 C58 1.396(6) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 C62 1.535(6) . ?
C58 H58 0.9500 . ?
C58 C57 1.388(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C10 1.524(5) . ?
C22 C21 1.404(6) . ?
C22 C26 1.500(5) . ?
C1 C6 1.411(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C23 1.529(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.545(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C32 1.500(8) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C61 C56 1.427(5) . ?
C61 C65 1.516(5) . ?
C56 C57 1.415(5) . ?
C6 C5 1.405(5) . ?
C6 C10 1.527(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C01I H01C 0.9900 . ?
C01I H01D 0.9900 . ?
C01I C01W 1.475(8) . ?
C19 H19 0.9500 . ?
C19 C18 1.399(6) . ?
C19 C20 1.388(7) . ?
C23 H23 1.0000 . ?
C23 C18 1.526(5) . ?
C23 C24 1.533(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C01M H01E 0.9800 . ?
C01M H01F 0.9800 . ?
C01M H01G 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C26 1.521(6) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 C65 1.521(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C62 H62 1.0000 . ?
C62 C57 1.539(5) . ?
C62 C64 1.520(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.517(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.371(7) . ?
C44 H44 0.9500 . ?
C01W H01H 0.9800 . ?
C01W H01I 0.9800 . ?
C01W H01J 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C01Z H01K 0.9800 . ?
C01Z H01L 0.9800 . ?
C01Z H01M 0.9800 . ?
C01Z C024 1.513(8) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C65 H65 1.0000 . ?
C65 C67 1.538(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.392(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C024 H02A 0.9900 . ?
C024 H02B 0.9900 . ?
C26 H26 1.0000 . ?
C26 C27 1.547(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C3 1.375(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.507(7) . ?
C029 H02C 0.9900 . ?
C029 H02D 0.9900 . ?
C029 C02B 1.487(8) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C02B H02E 0.9800 . ?
C02B H02F 0.9800 . ?
C02B H02G 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.495(7) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C20 H20 0.9500 . ?
C10 H10 1.0000 . ?
C10 C12 1.540(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C3 H3 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C39A C38A 1.502(13) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C39B C38B 1.51(2) . ?
C38B H38C 0.9900 . ?
C38B H38D 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
O7 K2 K1 74.95(5) . . ?
O8 K2 K1 34.67(7) . . ?
O8 K2 O7 40.32(8) . . ?
O8 K2 O3 69.45(9) . . ?
O8 K2 O4 140.72(11) . . ?
O8 K2 C70 18.50(10) . . ?
O8 K2 O5 109.92(11) . . ?
O3 K2 K1 34.88(6) . . ?
O3 K2 O7 109.78(7) . . ?
O3 K2 O4 93.98(10) . . ?
O3 K2 C70 87.86(9) . . ?
O3 K2 O5 96.60(10) . . ?
O4 K2 K1 119.57(8) . . ?
O4 K2 O7 136.92(8) . . ?
O4 K2 C70 141.49(9) . . ?
C70 K2 K1 52.99(7) . . ?
C70 K2 O7 22.00(8) . . ?
O5 K2 K1 108.04(8) . . ?
O5 K2 O7 105.19(8) . . ?
O5 K2 O4 107.15(10) . . ?
O5 K2 C70 110.83(10) . . ?
O8 K1 K2 34.57(6) . . ?
O8 K1 O10 99.45(11) . . ?
O8 K1 O9 92.88(10) . . ?
O8 K1 C31 87.85(10) . . ?
O3 K1 K2 35.29(6) . . ?
O3 K1 O8 69.76(9) . . ?
O3 K1 O10 122.07(10) . . ?
O3 K1 O9 128.95(10) . . ?
O3 K1 C31 18.19(9) . . ?
O10 K1 K2 116.79(8) . . ?
O10 K1 O9 107.68(10) . . ?
O10 K1 C31 118.81(9) . . ?
O9 K1 K2 112.59(8) . . ?
O9 K1 C31 132.73(9) . . ?
C31 K1 K2 53.46(7) . . ?
O7 Al2 N3 107.17(10) . . ?
O7 Al2 C68 90.10(13) . . ?
N4 Al2 O7 112.15(12) . . ?
N4 Al2 N3 106.74(13) . . ?
N4 Al2 C68 114.96(14) . . ?
N3 Al2 C68 124.15(14) . . ?
O2 Al1 N2 113.17(11) . . ?
O2 Al1 C29 89.77(12) . . ?
N2 Al1 C29 115.76(14) . . ?
N1 Al1 O2 106.02(11) . . ?
N1 Al1 N2 107.19(14) . . ?
N1 Al1 C29 123.23(14) . . ?
O6 Si3 N3 106.68(13) . . ?
O6 Si3 C52 108.38(18) . . ?
O6 Si3 C53 108.10(16) . . ?
N3 Si3 C52 113.07(15) . . ?
N3 Si3 C53 112.80(17) . . ?
C52 Si3 C53 107.63(17) . . ?
O1 Si1 N1 108.50(13) . . ?
O1 Si1 C14 109.74(18) . . ?
O1 Si1 C13 105.35(16) . . ?
N1 Si1 C14 110.27(15) . . ?
N1 Si1 C13 113.89(18) . . ?
C13 Si1 C14 108.94(17) . . ?
O6 Si4 N4 107.86(14) . . ?
O6 Si4 C55 108.68(19) . . ?
O6 Si4 C54 107.07(17) . . ?
N4 Si4 C55 112.62(19) . . ?
N4 Si4 C54 113.24(17) . . ?
C55 Si4 C54 107.2(2) . . ?
O1 Si2 N2 107.89(15) . . ?
O1 Si2 C16 104.56(16) . . ?
O1 Si2 C15 111.33(18) . . ?
N2 Si2 C16 114.06(17) . . ?
N2 Si2 C15 110.65(18) . . ?
C16 Si2 C15 108.2(2) . . ?
C31 O2 Al1 114.78(19) . . ?
Al2 O7 K2 165.27(12) . . ?
C70 O7 K2 77.84(17) . . ?
C70 O7 Al2 114.7(2) . . ?
K2 O8 K1 110.76(9) . . ?
C70 O8 K2 119.0(3) . . ?
C70 O8 K1 129.4(3) . . ?
Si2 O1 Si1 132.70(18) . . ?
K1 O3 K2 109.83(8) . . ?
C31 O3 K2 130.0(3) . . ?
C31 O3 K1 120.0(3) . . ?
C32 O4 K2 127.3(3) . . ?
C32 O4 C34 111.5(3) . . ?
C34 O4 K2 119.3(3) . . ?
Si3 O6 Si4 132.59(17) . . ?
Si4 N4 Al2 122.25(16) . . ?
C56 N4 Al2 114.2(2) . . ?
C56 N4 Si4 123.5(2) . . ?
C013 O10 K1 122.9(2) . . ?
C013 O10 C024 112.2(4) . . ?
C024 O10 K1 124.7(3) . . ?
O7 C70 K2 80.16(18) . . ?
O7 C70 C69 116.3(3) . . ?
O8 C70 K2 42.5(2) . . ?
O8 C70 O7 121.9(3) . . ?
O8 C70 C69 121.8(4) . . ?
C69 C70 K2 160.9(3) . . ?
C01I O9 K1 129.4(3) . . ?
C01I O9 C029 111.0(4) . . ?
C029 O9 K1 118.4(3) . . ?
Si3 N3 Al2 120.13(14) . . ?
C40 N3 Al2 117.0(2) . . ?
C40 N3 Si3 122.7(2) . . ?
Si2 N2 Al1 121.44(16) . . ?
C17 N2 Al1 116.1(2) . . ?
C17 N2 Si2 122.4(2) . . ?
Si1 N1 Al1 119.87(15) . . ?
C1 N1 Al1 115.7(2) . . ?
C1 N1 Si1 124.4(2) . . ?
O2 C31 K1 81.46(17) . . ?
O2 C31 C30 116.2(3) . . ?
O3 C31 K1 41.77(19) . . ?
O3 C31 O2 123.1(3) . . ?
O3 C31 C30 120.7(4) . . ?
C30 C31 K1 161.9(2) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C43 C42 C41 121.1(4) . . ?
C45 C49 H49 107.6 . . ?
C45 C49 C50 111.9(3) . . ?
C45 C49 C51 112.0(3) . . ?
C50 C49 H49 107.6 . . ?
C51 C49 H49 107.6 . . ?
C51 C49 C50 110.0(3) . . ?
C41 C46 H46 107.6 . . ?
C41 C46 C47 113.5(3) . . ?
C41 C46 C48 110.9(3) . . ?
C47 C46 H46 107.6 . . ?
C47 C46 C48 109.4(3) . . ?
C48 C46 H46 107.6 . . ?
C2 C7 H7 107.9 . . ?
C2 C7 C8 112.2(3) . . ?
C2 C7 C9 111.2(3) . . ?
C8 C7 H7 107.9 . . ?
C9 C7 H7 107.9 . . ?
C9 C7 C8 109.5(3) . . ?
C36 O5 K2 132.0(3) . . ?
C36 O5 C38B 102.2(7) . . ?
C38A O5 K2 109.2(4) . . ?
C38A O5 C36 117.6(4) . . ?
C38B O5 K2 123.4(6) . . ?
N3 C40 C41 121.0(3) . . ?
C45 C40 N3 119.4(3) . . ?
C45 C40 C41 119.6(3) . . ?
C42 C41 C46 118.4(3) . . ?
C42 C41 C40 119.3(3) . . ?
C40 C41 C46 122.2(3) . . ?
Si3 C52 H52A 109.5 . . ?
Si3 C52 H52B 109.5 . . ?
Si3 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C1 C2 C7 121.4(3) . . ?
C3 C2 C7 118.3(3) . . ?
C3 C2 C1 120.3(3) . . ?
C22 C17 N2 121.2(3) . . ?
C18 C17 N2 119.7(3) . . ?
C18 C17 C22 119.0(3) . . ?
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 . . ?
Si4 C55 H55A 109.5 . . ?
Si4 C55 H55B 109.5 . . ?
Si4 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 120.1(4) . . ?
C61 C60 H60 120.0 . . ?
C40 C45 C49 123.0(3) . . ?
C44 C45 C49 118.6(3) . . ?
C44 C45 C40 118.4(3) . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 119.9(3) . . ?
C44 C43 H43 120.0 . . ?
O10 C013 H01A 109.9 . . ?
O10 C013 H01B 109.9 . . ?
O10 C013 C01M 108.9(4) . . ?
H01A C013 H01B 108.3 . . ?
C01M C013 H01A 109.9 . . ?
C01M C013 H01B 109.9 . . ?
C60 C59 H59 120.0 . . ?
C60 C59 C58 120.0(4) . . ?
C58 C59 H59 120.0 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
C59 C58 H58 119.0 . . ?
C57 C58 C59 121.9(3) . . ?
C57 C58 H58 119.0 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
C17 C22 C26 121.9(3) . . ?
C21 C22 C17 120.0(4) . . ?
C21 C22 C26 118.2(3) . . ?
C2 C1 N1 121.5(3) . . ?
C6 C1 N1 120.6(3) . . ?
C6 C1 C2 117.8(3) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
C31 C30 H30A 109.2 . . ?
C31 C30 H30B 109.2 . . ?
C31 C30 C29 111.9(3) . . ?
H30A C30 H30B 107.9 . . ?
C29 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C60 C61 C56 120.1(3) . . ?
C60 C61 C65 117.8(3) . . ?
C56 C61 C65 122.1(3) . . ?
C61 C56 N4 121.4(3) . . ?
C57 C56 N4 119.1(3) . . ?
C57 C56 C61 119.4(3) . . ?
C1 C6 C10 120.3(3) . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 C10 120.0(3) . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O9 C01I H01C 109.8 . . ?
O9 C01I H01D 109.8 . . ?
O9 C01I C01W 109.3(4) . . ?
H01C C01I H01D 108.3 . . ?
C01W C01I H01C 109.8 . . ?
C01W C01I H01D 109.8 . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C20 C19 C18 121.9(4) . . ?
C25 C23 H23 108.1 . . ?
C25 C23 C24 110.9(3) . . ?
C18 C23 C25 112.4(4) . . ?
C18 C23 H23 108.1 . . ?
C18 C23 C24 109.1(3) . . ?
C24 C23 H23 108.1 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C013 C01M H01E 109.5 . . ?
C013 C01M H01F 109.5 . . ?
C013 C01M H01G 109.5 . . ?
H01E C01M H01F 109.5 . . ?
H01E C01M H01G 109.5 . . ?
H01F C01M H01G 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 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 . . ?
Al1 C29 H29A 111.3 . . ?
Al1 C29 H29B 111.3 . . ?
C30 C29 Al1 102.1(2) . . ?
C30 C29 H29A 111.3 . . ?
C30 C29 H29B 111.3 . . ?
H29A C29 H29B 109.2 . . ?
C63 C62 H62 107.9 . . ?
C63 C62 C57 112.0(3) . . ?
C57 C62 H62 107.9 . . ?
C64 C62 C63 109.2(3) . . ?
C64 C62 H62 107.9 . . ?
C64 C62 C57 111.9(3) . . ?
Al2 C68 H68A 111.1 . . ?
Al2 C68 H68B 111.1 . . ?
H68A C68 H68B 109.1 . . ?
C69 C68 Al2 103.4(2) . . ?
C69 C68 H68A 111.1 . . ?
C69 C68 H68B 111.1 . . ?
C58 C57 C56 118.5(3) . . ?
C58 C57 C62 119.0(3) . . ?
C56 C57 C62 122.5(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 C22 120.5(4) . . ?
C20 C21 H21 119.7 . . ?
C45 C44 H44 119.2 . . ?
C43 C44 C45 121.6(3) . . ?
C43 C44 H44 119.2 . . ?
C01I C01W H01H 109.5 . . ?
C01I C01W H01I 109.5 . . ?
C01I C01W H01J 109.5 . . ?
H01H C01W H01I 109.5 . . ?
H01H C01W H01J 109.5 . . ?
H01I C01W H01J 109.5 . . ?
C17 C18 C23 121.0(3) . . ?
C19 C18 C17 118.9(3) . . ?
C19 C18 C23 120.0(3) . . ?
Si4 C54 H54A 109.5 . . ?
Si4 C54 H54B 109.5 . . ?
Si4 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
H01K C01Z H01L 109.5 . . ?
H01K C01Z H01M 109.5 . . ?
H01L C01Z H01M 109.5 . . ?
C024 C01Z H01K 109.5 . . ?
C024 C01Z H01L 109.5 . . ?
C024 C01Z H01M 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C61 C65 C66 113.6(4) . . ?
C61 C65 H65 107.6 . . ?
C61 C65 C67 110.4(3) . . ?
C66 C65 H65 107.6 . . ?
C66 C65 C67 109.7(4) . . ?
C67 C65 H65 107.6 . . ?
C6 C5 H5 118.8 . . ?
C4 C5 C6 122.3(4) . . ?
C4 C5 H5 118.8 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O10 C024 C01Z 113.8(4) . . ?
O10 C024 H02A 108.8 . . ?
O10 C024 H02B 108.8 . . ?
C01Z C024 H02A 108.8 . . ?
C01Z C024 H02B 108.8 . . ?
H02A C024 H02B 107.7 . . ?
C22 C26 C28 111.4(3) . . ?
C22 C26 H26 108.0 . . ?
C22 C26 C27 111.9(4) . . ?
C28 C26 H26 108.0 . . ?
C28 C26 C27 109.3(3) . . ?
C27 C26 H26 108.0 . . ?
Si3 C53 H53A 109.5 . . ?
Si3 C53 H53B 109.5 . . ?
Si3 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C5 C4 H4 120.9 . . ?
C3 C4 C5 118.2(3) . . ?
C3 C4 H4 120.9 . . ?
O5 C36 H36A 110.2 . . ?
O5 C36 H36B 110.2 . . ?
O5 C36 C37 107.5(4) . . ?
H36A C36 H36B 108.5 . . ?
C37 C36 H36A 110.2 . . ?
C37 C36 H36B 110.2 . . ?
O9 C029 H02C 109.9 . . ?
O9 C029 H02D 109.9 . . ?
O9 C029 C02B 109.0(4) . . ?
H02C C029 H02D 108.3 . . ?
C02B C029 H02C 109.9 . . ?
C02B C029 H02D 109.9 . . ?
C70 C69 C68 113.5(3) . . ?
C70 C69 H69A 108.9 . . ?
C70 C69 H69B 108.9 . . ?
C68 C69 H69A 108.9 . . ?
C68 C69 H69B 108.9 . . ?
H69A C69 H69B 107.7 . . ?
C029 C02B H02E 109.5 . . ?
C029 C02B H02F 109.5 . . ?
C029 C02B H02G 109.5 . . ?
H02E C02B H02F 109.5 . . ?
H02E C02B H02G 109.5 . . ?
H02F C02B H02G 109.5 . . ?
O4 C32 C33 110.0(4) . . ?
O4 C32 H32A 109.7 . . ?
O4 C32 H32B 109.7 . . ?
C33 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
O4 C34 H34A 109.8 . . ?
O4 C34 H34B 109.8 . . ?
O4 C34 C35 109.2(4) . . ?
H34A C34 H34B 108.3 . . ?
C35 C34 H34A 109.8 . . ?
C35 C34 H34B 109.8 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.5(4) . . ?
C21 C20 H20 120.3 . . ?
C11 C10 C6 108.6(3) . . ?
C11 C10 H10 108.6 . . ?
C11 C10 C12 109.4(3) . . ?
C6 C10 H10 108.6 . . ?
C6 C10 C12 113.1(3) . . ?
C12 C10 H10 108.6 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.6(3) . . ?
C4 C3 H3 119.2 . . ?
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 . . ?
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 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C38A C39A H39A 109.5 . . ?
C38A C39A H39B 109.5 . . ?
C38A C39A H39C 109.5 . . ?
O5 C38A C39A 109.2(7) . . ?
O5 C38A H38A 109.8 . . ?
O5 C38A H38B 109.8 . . ?
C39A C38A H38A 109.8 . . ?
C39A C38A H38B 109.8 . . ?
H38A C38A H38B 108.3 . . ?
H39D C39B H39E 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C38B C39B H39D 109.5 . . ?
C38B C39B H39E 109.5 . . ?
C38B C39B H39F 109.5 . . ?
O5 C38B H38C 109.8 . . ?
O5 C38B H38D 109.8 . . ?
C39B C38B O5 109.5(11) . . ?
C39B C38B H38C 109.8 . . ?
C39B C38B H38D 109.8 . . ?
H38C C38B H38D 108.2 . . ?

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
K2 O7 C70 O8 8.3(3) . . . . ?
K2 O7 C70 C69 -169.7(3) . . . . ?
K2 O8 C70 O7 -12.2(5) . . . . ?
K2 O8 C70 C69 165.8(3) . . . . ?
K2 O3 C31 K1 176.5(4) . . . . ?
K2 O3 C31 O2 171.5(2) . . . . ?
K2 O3 C31 C30 -9.3(5) . . . . ?
K2 O4 C32 C33 -18.4(7) . . . . ?
K2 O4 C34 C35 12.3(5) . . . . ?
K2 C70 C69 C68 -160.0(6) . . . . ?
K2 O5 C36 C37 5.4(6) . . . . ?
K2 O5 C38A C39A 118.9(6) . . . . ?
K2 O5 C38B C39B -128.9(10) . . . . ?
K1 O8 C70 K2 -168.6(5) . . . . ?
K1 O8 C70 O7 179.2(2) . . . . ?
K1 O8 C70 C69 -2.8(6) . . . . ?
K1 O3 C31 O2 -5.0(5) . . . . ?
K1 O3 C31 C30 174.3(2) . . . . ?
K1 O10 C013 C01M 1.6(5) . . . . ?
K1 O10 C024 C01Z -114.3(5) . . . . ?
K1 O9 C01I C01W -14.1(7) . . . . ?
K1 O9 C029 C02B 8.8(5) . . . . ?
K1 C31 C30 C29 175.0(6) . . . . ?
Al2 O7 C70 K2 171.81(15) . . . . ?
Al2 O7 C70 O8 -179.9(3) . . . . ?
Al2 O7 C70 C69 2.1(4) . . . . ?
Al2 N4 C56 C61 84.0(4) . . . . ?
Al2 N4 C56 C57 -91.4(3) . . . . ?
Al2 N3 C40 C41 80.1(3) . . . . ?
Al2 N3 C40 C45 -97.6(3) . . . . ?
Al2 C68 C69 C70 15.0(4) . . . . ?
Al1 O2 C31 K1 177.50(14) . . . . ?
Al1 O2 C31 O3 -179.2(3) . . . . ?
Al1 O2 C31 C30 1.6(4) . . . . ?
Al1 N2 C17 C22 -90.5(4) . . . . ?
Al1 N2 C17 C18 85.4(4) . . . . ?
Al1 N1 C1 C2 -96.8(3) . . . . ?
Al1 N1 C1 C6 80.3(3) . . . . ?
Si3 N3 C40 C41 -95.9(4) . . . . ?
Si3 N3 C40 C45 86.3(3) . . . . ?
Si1 N1 C1 C2 86.7(3) . . . . ?
Si1 N1 C1 C6 -96.2(4) . . . . ?
Si4 N4 C56 C61 -94.4(4) . . . . ?
Si4 N4 C56 C57 90.3(4) . . . . ?
Si2 N2 C17 C22 91.9(4) . . . . ?
Si2 N2 C17 C18 -92.3(4) . . . . ?
O2 Al1 N2 Si2 94.17(18) . . . . ?
O2 Al1 N2 C17 -83.5(2) . . . . ?
O2 Al1 N1 Si1 -144.27(15) . . . . ?
O2 Al1 N1 C1 39.1(2) . . . . ?
O2 C31 C30 C29 -18.0(4) . . . . ?
O7 Al2 N4 Si4 96.96(18) . . . . ?
O7 Al2 N4 C56 -81.4(2) . . . . ?
O7 Al2 N3 Si3 -147.42(15) . . . . ?
O7 Al2 N3 C40 36.4(3) . . . . ?
O7 C70 C69 C68 -12.4(5) . . . . ?
O8 C70 C69 C68 169.5(4) . . . . ?
O1 Si1 N1 Al1 43.7(2) . . . . ?
O1 Si1 N1 C1 -140.0(2) . . . . ?
O1 Si2 N2 Al1 41.26(19) . . . . ?
O1 Si2 N2 C17 -141.2(2) . . . . ?
O3 C31 C30 C29 162.7(3) . . . . ?
O6 Si3 N3 Al2 47.29(19) . . . . ?
O6 Si3 N3 C40 -136.8(3) . . . . ?
O6 Si4 N4 Al2 39.52(19) . . . . ?
O6 Si4 N4 C56 -142.3(2) . . . . ?
N4 Al2 O7 K2 -90.0(5) . . . . ?
N4 Al2 O7 C70 123.2(2) . . . . ?
N4 Al2 N3 Si3 -27.09(19) . . . . ?
N4 Al2 N3 C40 156.7(2) . . . . ?
N4 Si4 O6 Si3 -15.4(2) . . . . ?
N4 C56 C57 C58 172.3(3) . . . . ?
N4 C56 C57 C62 -7.3(5) . . . . ?
N3 Al2 O7 K2 26.8(5) . . . . ?
N3 Al2 O7 C70 -120.0(2) . . . . ?
N3 Al2 N4 Si4 -20.11(19) . . . . ?
N3 Al2 N4 C56 161.5(2) . . . . ?
N3 Si3 O6 Si4 -25.8(2) . . . . ?
N3 C40 C41 C42 -174.6(3) . . . . ?
N3 C40 C41 C46 8.3(5) . . . . ?
N3 C40 C45 C49 -3.9(5) . . . . ?
N3 C40 C45 C44 175.0(3) . . . . ?
N2 Al1 O2 C31 129.0(2) . . . . ?
N2 Al1 N1 Si1 -23.12(19) . . . . ?
N2 Al1 N1 C1 160.3(2) . . . . ?
N2 Si2 O1 Si1 -17.7(2) . . . . ?
N2 C17 C22 C21 171.8(3) . . . . ?
N2 C17 C22 C26 -7.4(6) . . . . ?
N2 C17 C18 C19 -173.3(3) . . . . ?
N2 C17 C18 C23 9.0(5) . . . . ?
N1 Al1 O2 C31 -113.7(2) . . . . ?
N1 Al1 N2 Si2 -22.36(19) . . . . ?
N1 Al1 N2 C17 160.0(2) . . . . ?
N1 Si1 O1 Si2 -23.0(3) . . . . ?
N1 C1 C6 C5 -173.6(3) . . . . ?
N1 C1 C6 C10 10.2(5) . . . . ?
C31 C30 C29 Al1 23.1(3) . . . . ?
C42 C43 C44 C45 1.6(7) . . . . ?
C49 C45 C44 C43 179.4(4) . . . . ?
C7 C2 C1 N1 -6.1(5) . . . . ?
C7 C2 C1 C6 176.7(3) . . . . ?
C7 C2 C3 C4 -179.5(4) . . . . ?
C40 C45 C44 C43 0.4(6) . . . . ?
C41 C42 C43 C44 -1.2(7) . . . . ?
C41 C40 C45 C49 178.3(3) . . . . ?
C41 C40 C45 C44 -2.8(5) . . . . ?
C52 Si3 O6 Si4 -147.8(2) . . . . ?
C52 Si3 N3 Al2 166.32(18) . . . . ?
C52 Si3 N3 C40 -17.7(3) . . . . ?
C2 C1 C6 C5 3.6(5) . . . . ?
C2 C1 C6 C10 -172.6(3) . . . . ?
C17 C22 C21 C20 1.8(6) . . . . ?
C17 C22 C26 C28 107.7(4) . . . . ?
C17 C22 C26 C27 -129.6(4) . . . . ?
C8 C7 C2 C1 -126.5(3) . . . . ?
C8 C7 C2 C3 53.6(4) . . . . ?
C55 Si4 O6 Si3 -137.8(2) . . . . ?
C55 Si4 N4 Al2 159.4(2) . . . . ?
C55 Si4 N4 C56 -22.3(3) . . . . ?
C60 C59 C58 C57 1.8(7) . . . . ?
C60 C61 C56 N4 -172.4(3) . . . . ?
C60 C61 C56 C57 2.9(6) . . . . ?
C60 C61 C65 C66 48.8(5) . . . . ?
C60 C61 C65 C67 -74.9(5) . . . . ?
C45 C40 C41 C42 3.2(5) . . . . ?
C45 C40 C41 C46 -174.0(3) . . . . ?
C43 C42 C41 C46 176.1(4) . . . . ?
C43 C42 C41 C40 -1.2(6) . . . . ?
C013 O10 C024 C01Z 69.5(6) . . . . ?
C59 C60 C61 C56 -0.4(6) . . . . ?
C59 C60 C61 C65 177.6(4) . . . . ?
C59 C58 C57 C56 0.8(6) . . . . ?
C59 C58 C57 C62 -179.6(4) . . . . ?
C63 C62 C57 C58 -68.9(4) . . . . ?
C63 C62 C57 C56 110.6(4) . . . . ?
C22 C17 C18 C19 2.6(6) . . . . ?
C22 C17 C18 C23 -175.0(3) . . . . ?
C22 C21 C20 C19 1.9(7) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
C1 C6 C5 C4 -1.2(6) . . . . ?
C1 C6 C10 C11 101.6(4) . . . . ?
C1 C6 C10 C12 -136.7(4) . . . . ?
C25 C23 C18 C17 -130.2(4) . . . . ?
C25 C23 C18 C19 52.2(5) . . . . ?
C50 C49 C45 C40 108.8(3) . . . . ?
C50 C49 C45 C44 -70.1(4) . . . . ?
C61 C60 C59 C58 -2.0(7) . . . . ?
C61 C56 C57 C58 -3.1(5) . . . . ?
C61 C56 C57 C62 177.3(3) . . . . ?
C56 C61 C65 C66 -133.3(4) . . . . ?
C56 C61 C65 C67 103.0(4) . . . . ?
C6 C5 C4 C3 -1.6(7) . . . . ?
C14 Si1 O1 Si2 -143.5(2) . . . . ?
C14 Si1 N1 Al1 163.87(18) . . . . ?
C14 Si1 N1 C1 -19.8(3) . . . . ?
C01I O9 C029 C02B 177.8(4) . . . . ?
C13 Si1 O1 Si2 99.3(2) . . . . ?
C13 Si1 N1 Al1 -73.3(2) . . . . ?
C13 Si1 N1 C1 103.0(3) . . . . ?
C9 C7 C2 C1 110.5(3) . . . . ?
C9 C7 C2 C3 -69.4(4) . . . . ?
C29 Al1 O2 C31 10.9(2) . . . . ?
C29 Al1 N2 Si2 -164.20(15) . . . . ?
C29 Al1 N2 C17 18.1(3) . . . . ?
C29 Al1 N1 Si1 115.18(18) . . . . ?
C29 Al1 N1 C1 -61.4(2) . . . . ?
C68 Al2 O7 K2 152.8(5) . . . . ?
C68 Al2 O7 C70 6.0(3) . . . . ?
C68 Al2 N4 Si4 -161.99(16) . . . . ?
C68 Al2 N4 C56 19.6(3) . . . . ?
C68 Al2 N3 Si3 110.35(19) . . . . ?
C68 Al2 N3 C40 -65.8(3) . . . . ?
C21 C22 C26 C28 -71.5(4) . . . . ?
C21 C22 C26 C27 51.1(5) . . . . ?
C18 C17 C22 C21 -4.1(6) . . . . ?
C18 C17 C22 C26 176.7(3) . . . . ?
C18 C19 C20 C21 -3.4(7) . . . . ?
C54 Si4 O6 Si3 106.8(2) . . . . ?
C54 Si4 N4 Al2 -78.8(2) . . . . ?
C54 Si4 N4 C56 99.4(3) . . . . ?
C47 C46 C41 C42 48.9(5) . . . . ?
C47 C46 C41 C40 -133.9(4) . . . . ?
C65 C61 C56 N4 9.8(5) . . . . ?
C65 C61 C56 C57 -174.9(3) . . . . ?
C5 C6 C10 C11 -74.6(5) . . . . ?
C5 C6 C10 C12 47.0(5) . . . . ?
C5 C4 C3 C2 1.9(6) . . . . ?
C48 C46 C41 C42 -74.7(5) . . . . ?
C48 C46 C41 C40 102.5(4) . . . . ?
C024 O10 C013 C01M 177.8(4) . . . . ?
C26 C22 C21 C20 -178.9(4) . . . . ?
C53 Si3 O6 Si4 95.8(2) . . . . ?
C53 Si3 N3 Al2 -71.3(2) . . . . ?
C53 Si3 N3 C40 104.7(3) . . . . ?
C36 O5 C38A C39A -72.0(7) . . . . ?
C36 O5 C38B C39B 66.9(13) . . . . ?
C029 O9 C01I C01W 178.4(5) . . . . ?
C32 O4 C34 C35 177.8(4) . . . . ?
C34 O4 C32 C33 177.5(5) . . . . ?
C64 C62 C57 C58 54.0(5) . . . . ?
C64 C62 C57 C56 -126.4(4) . . . . ?
C20 C19 C18 C17 1.0(7) . . . . ?
C20 C19 C18 C23 178.7(4) . . . . ?
C10 C6 C5 C4 175.1(4) . . . . ?
C16 Si2 O1 Si1 104.0(2) . . . . ?
C16 Si2 N2 Al1 -74.4(2) . . . . ?
C16 Si2 N2 C17 103.1(3) . . . . ?
C3 C2 C1 N1 173.8(3) . . . . ?
C3 C2 C1 C6 -3.4(5) . . . . ?
C24 C23 C18 C17 106.3(4) . . . . ?
C24 C23 C18 C19 -71.3(5) . . . . ?
C15 Si2 O1 Si1 -139.3(2) . . . . ?
C15 Si2 N2 Al1 163.28(19) . . . . ?
C15 Si2 N2 C17 -19.2(3) . . . . ?
C51 C49 C45 C40 -127.2(3) . . . . ?
C51 C49 C45 C44 53.9(4) . . . . ?
C38A O5 C36 C37 -160.7(6) . . . . ?
C38B O5 C36 C37 167.5(7) . . . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in oil'
_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 1.298
_oxdiff_exptl_absorpt_empirical_full_min 0.932
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5100(7) 19877 71881 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4900(7) 19683 71881 nmt -1.0007 0.0010 -0.0012 -0.0000 -1.0003 -0.0003
0.0279 -0.0005 1.0000

_twin_special_details            
;
Component 2 rotated by -179.9996° 
 around [-0.00 -0.00 1.00] (reciprocal) or [0.01 -0.00 1.00] (direct)
;
####################################################################### 
# 
# 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-C6H6
_database_code_depnum_ccdc_archive 'CCDC 2310398'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2023-11-26 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;

_audit_creation_date             2022-07-25T16:44:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C74 H128 Al2 K2 N8 O2 Si4, 7(C6 H6)'
_chemical_formula_sum            'C116 H170 Al2 K2 N8 O2 Si4'
_chemical_formula_weight         1953.11

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.45606(16)
_cell_length_b                   23.22737(19)
_cell_length_c                   19.4534(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.1459(13)
_cell_angle_gamma                90
_cell_volume                     5777.77(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    120.00(10)
_cell_measurement_reflns_used    24731
_cell_measurement_theta_min      4.015
_cell_measurement_theta_max      73.437
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.227
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2116
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 -10 -10 0.1396
-4 3 12 0.164
-2 12 8 0.1584
4 9 -10 0.137
-8 -1 -2 0.1157
7 3 3 0.1108
4 -6 7 0.1094
-4 5 -8 0.1122
-3 -5 -9 0.1167
3 -14 2 0.154
0 -14 -5 0.1662
1 8 -10 0.118
1 -7 -11 0.1263
1 -11 -9 0.1326
1 13 -7 0.135
-1 -12 8 0.1855
-1 2 12 0.1403
8 5 -6 0.1245
1 14 3 0.1491
-8 0 7 0.1526
7 -8 -8 0.135
1 -14 -5 0.1478
-8 -2 7 0.1463
-8 1 1 0.1254
8 3 0 0.106
8 -5 -2 0.112
5 7 6 0.1095
6 -5 5 0.1016
-6 10 -3 0.1617
1 -5 11 0.1178
1 2 12 0.1232
-6 -3 11 0.1558
-5 -12 6 0.2119


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.65
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.508
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      120.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.1060993
_diffrn_orient_matrix_ub_12      0.0146618
_diffrn_orient_matrix_ub_13      -0.0560864
_diffrn_orient_matrix_ub_21      0.0560072
_diffrn_orient_matrix_ub_22      0.0153502
_diffrn_orient_matrix_ub_23      -0.0556297
_diffrn_orient_matrix_ub_31      -0.0111199
_diffrn_orient_matrix_ub_32      -0.0628317
_diffrn_orient_matrix_ub_33      -0.0265739
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_number            49574
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.5379
_diffrn_reflns_theta_max         73.591
_diffrn_reflns_theta_full        74.0807
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.9943
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_number_total             11593
_reflns_number_gt                10469
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²+2.2896P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11593
_refine_ls_number_parameters     636
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0371
_refine_ls_wR_factor_ref         0.1
_refine_ls_wR_factor_gt          0.0953
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.042

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.213 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
K K 0.16918(3) 0.46927(2) 0.64069(2) 0.03392(9) Uani 1 d . .
Si1 Si 0.20217(3) 0.23099(2) 0.51380(2) 0.01980(8) Uani 1 d . .
Si2 Si 0.29234(3) 0.33025(2) 0.61885(2) 0.02192(8) Uani 1 d . .
Al Al 0.06343(3) 0.33781(2) 0.54096(2) 0.01957(9) Uani 1 d . .
O O 0.18854(7) 0.36866(4) 0.58034(5) 0.02357(19) Uani 1 d . .
N1 N 0.08989(8) 0.26048(5) 0.52427(6) 0.0196(2) Uani 1 d . .
N2 N 0.30573(8) 0.27735(5) 0.55842(6) 0.0216(2) Uani 1 d . .
N3 N -0.01780(9) 0.38781(5) 0.46720(6) 0.0204(2) Uani 1 d . .
N4 N -0.18688(9) 0.42685(5) 0.42226(6) 0.0225(2) Uani 1 d . .
C1 C -0.00203(10) 0.22567(5) 0.51806(7) 0.0211(2) Uani 1 d . .
C2 C -0.08453(11) 0.22234(6) 0.45202(8) 0.0245(3) Uani 1 d . .
C3 C -0.17924(11) 0.19637(6) 0.44988(9) 0.0310(3) Uani 1 d . .
H3 H -0.2348 0.1954 0.4055 0.037 Uiso 1 calc . .
C4 C -0.19381(12) 0.17216(7) 0.51077(10) 0.0346(3) Uani 1 d . .
H4 H -0.2593 0.1558 0.509 0.042 Uiso 1 calc . .
C5 C -0.11149(12) 0.17213(6) 0.57429(9) 0.0326(3) Uani 1 d . .
H5 H -0.1206 0.1543 0.6159 0.039 Uiso 1 calc . .
C6 C -0.01509(11) 0.19739(6) 0.57949(8) 0.0252(3) Uani 1 d . .
C7 C -0.07251(11) 0.24230(6) 0.38057(8) 0.0267(3) Uani 1 d . .
H7 H -0.0031 0.2617 0.3909 0.032 Uiso 1 calc . .
C8 C -0.15753(13) 0.28467(7) 0.33921(9) 0.0355(3) Uani 1 d . .
H8C H -0.1561 0.3188 0.3692 0.053 Uiso 1 calc . .
H8B H -0.2262 0.2661 0.3278 0.053 Uiso 1 calc . .
H8A H -0.1447 0.2962 0.2943 0.053 Uiso 1 calc . .
C9 C -0.07344(13) 0.18957(7) 0.33290(9) 0.0350(3) Uani 1 d . .
H9C H -0.1431 0.1719 0.3185 0.052 Uiso 1 calc . .
H9B H -0.0216 0.1616 0.3601 0.052 Uiso 1 calc . .
H9A H -0.0563 0.2015 0.2896 0.052 Uiso 1 calc . .
C10 C 0.07220(12) 0.19100(6) 0.65056(8) 0.0282(3) Uani 1 d . .
H10 H 0.1372 0.2079 0.6442 0.034 Uiso 1 calc . .
C11 C 0.05001(14) 0.22234(7) 0.71349(8) 0.0355(3) Uani 1 d . .
H11C H -0.0155 0.208 0.7191 0.053 Uiso 1 calc . .
H11B H 0.0439 0.2638 0.7035 0.053 Uiso 1 calc . .
H11A H 0.1074 0.2153 0.7582 0.053 Uiso 1 calc . .
C12 C 0.09355(14) 0.12705(7) 0.67050(9) 0.0375(3) Uani 1 d . .
H12C H 0.1012 0.106 0.6288 0.056 Uiso 1 calc . .
H12B H 0.035 0.111 0.6841 0.056 Uiso 1 calc . .
H12A H 0.158 0.1235 0.7113 0.056 Uiso 1 calc . .
C13 C 0.22558(12) 0.15536(6) 0.54863(9) 0.0306(3) Uani 1 d . .
H13C H 0.1612 0.1329 0.5297 0.046 Uiso 1 calc . .
H13B H 0.2467 0.1557 0.6016 0.046 Uiso 1 calc . .
H13A H 0.2811 0.1379 0.5328 0.046 Uiso 1 calc . .
C14 C 0.20025(11) 0.22060(6) 0.41783(7) 0.0277(3) Uani 1 d . .
H14C H 0.1757 0.256 0.3903 0.041 Uiso 1 calc . .
H14B H 0.1531 0.1888 0.3961 0.041 Uiso 1 calc . .
H14A H 0.271 0.2116 0.4169 0.041 Uiso 1 calc . .
C15 C 0.40908(11) 0.27021(6) 0.55059(8) 0.0250(3) Uani 1 d . .
C16 C 0.48622(11) 0.23789(7) 0.60156(9) 0.0310(3) Uani 1 d . .
C17 C 0.58784(12) 0.23607(8) 0.59662(11) 0.0408(4) Uani 1 d . .
H17 H 0.6401 0.2146 0.6312 0.049 Uiso 1 calc . .
C18 C 0.61352(13) 0.26486(8) 0.54259(11) 0.0437(4) Uani 1 d . .
H18 H 0.6831 0.2638 0.5405 0.052 Uiso 1 calc . .
C19 C 0.53725(13) 0.29520(7) 0.49158(10) 0.0376(4) Uani 1 d . .
H19 H 0.5549 0.3143 0.4538 0.045 Uiso 1 calc . .
C20 C 0.43456(11) 0.29862(6) 0.49393(8) 0.0282(3) Uani 1 d . .
C21 C 0.46624(12) 0.20603(7) 0.66413(9) 0.0357(3) Uani 1 d . .
H21 H 0.3908 0.211 0.66 0.043 Uiso 1 calc . .
C22 C 0.48775(15) 0.14121(8) 0.66190(12) 0.0488(4) Uani 1 d . .
H22C H 0.5621 0.1351 0.668 0.073 Uiso 1 calc . .
H22B H 0.4455 0.1254 0.6152 0.073 Uiso 1 calc . .
H22A H 0.4694 0.1218 0.701 0.073 Uiso 1 calc . .
C23 C 0.53178(15) 0.23105(10) 0.73714(10) 0.0499(5) Uani 1 d . .
H23C H 0.5177 0.2724 0.7383 0.075 Uiso 1 calc . .
H23B H 0.6062 0.2251 0.7435 0.075 Uiso 1 calc . .
H23A H 0.5133 0.2117 0.7762 0.075 Uiso 1 calc . .
C24 C 0.35658(13) 0.33421(6) 0.43686(8) 0.0317(3) Uani 1 d . .
H24 H 0.2855 0.3261 0.4407 0.038 Uiso 1 calc . .
C25 C 0.35460(16) 0.31866(9) 0.35979(10) 0.0458(4) Uani 1 d . .
H25C H 0.3465 0.2769 0.3529 0.069 Uiso 1 calc . .
H25B H 0.4202 0.3309 0.3524 0.069 Uiso 1 calc . .
H25A H 0.2958 0.3383 0.3248 0.069 Uiso 1 calc . .
C26 C 0.37687(17) 0.39871(7) 0.44864(11) 0.0467(4) Uani 1 d . .
H26C H 0.4483 0.4074 0.4491 0.07 Uiso 1 calc . .
H26B H 0.3683 0.41 0.495 0.07 Uiso 1 calc . .
H26A H 0.327 0.4201 0.4094 0.07 Uiso 1 calc . .
C27 C 0.27931(12) 0.30098(7) 0.70561(8) 0.0307(3) Uani 1 d . .
H27C H 0.2058 0.2919 0.699 0.046 Uiso 1 calc . .
H27B H 0.3037 0.3298 0.7439 0.046 Uiso 1 calc . .
H27A H 0.3216 0.266 0.7192 0.046 Uiso 1 calc . .
C28 C 0.40981(12) 0.37768(7) 0.64595(9) 0.0326(3) Uani 1 d . .
H28C H 0.4033 0.4053 0.6823 0.049 Uiso 1 calc . .
H28B H 0.4153 0.3985 0.6035 0.049 Uiso 1 calc . .
H28A H 0.4726 0.3542 0.6663 0.049 Uiso 1 calc . .
C29 C -0.03998(11) 0.34915(6) 0.59279(8) 0.0265(3) Uani 1 d . .
H29B H -0.0528(15) 0.3172(9) 0.6217(10) 0.036(5) Uiso 1 d . .
H29A H -0.0200(15) 0.3830(9) 0.6245(11) 0.040(5) Uiso 1 d . .
C30 C -0.14036(11) 0.36236(6) 0.53061(8) 0.0263(3) Uani 1 d . .
H30B H -0.1749(16) 0.3250(9) 0.5077(11) 0.040(5) Uiso 1 d . .
H30A H -0.1922(14) 0.3839(8) 0.5462(10) 0.030(4) Uiso 1 d . .
C31 C -0.11795(10) 0.39557(5) 0.46923(7) 0.0210(2) Uani 1 d . .
C32 C 0.00867(10) 0.41541(5) 0.40708(7) 0.0216(2) Uani 1 d . .
H32 H -0.0573 0.4214 0.3662 0.026 Uiso 1 calc . .
C33 C 0.08124(14) 0.37743(7) 0.38088(9) 0.0364(3) Uani 1 d . .
H33A H 0.1432 0.3679 0.4216 0.055 Uiso 1 calc . .
H33B H 0.1027 0.3979 0.3438 0.055 Uiso 1 calc . .
H33C H 0.0447 0.3419 0.3603 0.055 Uiso 1 calc . .
C34 C 0.06062(14) 0.47361(7) 0.42931(9) 0.0348(3) Uani 1 d . .
H34A H 0.0159 0.4977 0.4487 0.052 Uiso 1 calc . .
H34B H 0.071 0.4925 0.3871 0.052 Uiso 1 calc . .
H34C H 0.1284 0.4681 0.4664 0.052 Uiso 1 calc . .
C35 C -0.29645(10) 0.42326(6) 0.42203(8) 0.0273(3) Uani 1 d . .
H35 H -0.3064 0.3862 0.4451 0.033 Uiso 1 calc . .
C36 C -0.32462(11) 0.47281(7) 0.46390(9) 0.0315(3) Uani 1 d . .
H36A H -0.281 0.4709 0.5146 0.047 Uiso 1 calc . .
H36B H -0.3985 0.4699 0.461 0.047 Uiso 1 calc . .
H36C H -0.3126 0.5095 0.4429 0.047 Uiso 1 calc . .
C37 C -0.36703(12) 0.42323(8) 0.34376(9) 0.0388(4) Uani 1 d . .
H37A H -0.3616 0.4604 0.3215 0.058 Uiso 1 calc . .
H37B H -0.4396 0.4168 0.3424 0.058 Uiso 1 calc . .
H37C H -0.3453 0.3925 0.3171 0.058 Uiso 1 calc . .
C38 C 0.1259(2) 0.44005(10) 0.79195(12) 0.0645(7) Uani 1 d . .
H38 H 0.0771 0.4093 0.7842 0.077 Uiso 1 calc . .
C39 C 0.2310(2) 0.42888(10) 0.81746(13) 0.0677(7) Uani 1 d . .
H39 H 0.255 0.3904 0.8281 0.081 Uiso 1 calc . .
C40 C 0.3007(2) 0.47233(15) 0.82749(13) 0.0756(8) Uani 1 d . .
H40 H 0.3735 0.4645 0.845 0.091 Uiso 1 calc . .
C41 C 0.2657(2) 0.52825(12) 0.81226(13) 0.0730(8) Uani 1 d . .
H41 H 0.3144 0.5589 0.8187 0.088 Uiso 1 calc . .
C42 C 0.1597(2) 0.53930(9) 0.78761(11) 0.0549(5) Uani 1 d . .
H42 H 0.1353 0.5777 0.7777 0.066 Uiso 1 calc . .
C43 C 0.09079(17) 0.49561(10) 0.77759(11) 0.0543(5) Uani 1 d . .
H43 H 0.0178 0.5033 0.7606 0.065 Uiso 1 calc . .
C1S C -0.2271(2) 0.00922(10) 0.26787(15) 0.0791(9) Uani 1 d . .
H1S H -0.1915 -0.0133 0.3089 0.095 Uiso 1 calc . .
C2S C -0.18296(17) 0.05858(11) 0.25228(18) 0.0796(9) Uani 1 d . .
H2S H -0.1161 0.0702 0.2828 0.096 Uiso 1 calc . .
C3S C -0.23388(18) 0.09156(11) 0.19320(15) 0.0645(6) Uani 1 d . .
H3S H -0.2024 0.1257 0.1828 0.077 Uiso 1 calc . .
C4S C -0.33041(17) 0.07482(10) 0.14940(11) 0.0534(5) Uani 1 d . .
H4S H -0.3663 0.0973 0.1084 0.064 Uiso 1 calc . .
C5S C -0.37516(15) 0.02538(9) 0.16489(13) 0.0540(5) Uani 1 d . .
H5S H -0.4424 0.014 0.1346 0.065 Uiso 1 calc . .
C6S C -0.3243(2) -0.00749(9) 0.22309(15) 0.0655(6) Uani 1 d . .
H6S H -0.3555 -0.0419 0.2329 0.079 Uiso 1 calc . .
C7S C -0.3809(2) 0.04850(12) 0.39739(14) 0.0687(6) Uani 1 d . .
H7S H -0.3433 0.0199 0.3808 0.082 Uiso 1 calc . .
C8S C -0.40080(19) 0.04107(11) 0.46166(14) 0.0629(6) Uani 1 d . .
H8S H -0.3769 0.0074 0.4896 0.075 Uiso 1 calc . .
C9S C -0.45488(17) 0.08187(10) 0.48573(12) 0.0570(5) Uani 1 d . .
H9S H -0.4686 0.0762 0.5303 0.068 Uiso 1 calc . .
C10S C -0.48962(16) 0.13093(10) 0.44641(13) 0.0577(5) Uani 1 d . .
H10S H -0.5272 0.1593 0.4634 0.069 Uiso 1 calc . .
C11S C -0.46913(18) 0.13856(12) 0.38134(14) 0.0686(7) Uani 1 d . .
H11S H -0.4925 0.1724 0.3536 0.082 Uiso 1 calc . .
C12S C -0.41472(19) 0.09688(14) 0.35690(13) 0.0724(7) Uani 1 d . .
H12S H -0.401 0.1019 0.3122 0.087 Uiso 1 calc . .
C13S C -0.08228(16) 0.01975(9) 0.52089(12) 0.0502(4) Uani 1 d . .
H13S H -0.1391 0.0335 0.5355 0.06 Uiso 1 calc . .
C14S C -0.0449(2) 0.05220(9) 0.47514(12) 0.0592(6) Uani 1 d . .
H14S H -0.0761 0.0882 0.4578 0.071 Uiso 1 calc . .
C15S C 0.03759(19) 0.03234(8) 0.45469(11) 0.0530(5) Uani 1 d . .
H15S H 0.0639 0.0548 0.4234 0.064 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
K O 2.6643(9) . ?
K N4 2.7498(11) 3_566 ?
K C43 3.2138(18) . ?
K C38 3.245(2) . ?
K C34 3.2487(19) 3_566 ?
K C42 3.3253(19) . ?
K C39 3.408(2) . ?
K C35 3.4575(14) 3_566 ?
K C41 3.465(2) . ?
K C40 3.512(3) . ?
K C32 3.5187(13) 3_566 ?
K Al 3.6595(5) . ?
Si1 N1 1.7277(11) . ?
Si1 N2 1.7611(12) . ?
Si1 C13 1.8739(14) . ?
Si1 C14 1.8747(14) . ?
Si2 O 1.6298(10) . ?
Si2 N2 1.7480(11) . ?
Si2 C28 1.8631(15) . ?
Si2 C27 1.8778(15) . ?
Al O 1.7694(10) . ?
Al N1 1.8789(11) . ?
Al N3 1.9041(11) . ?
Al C29 1.9739(14) . ?
N1 C1 1.4510(16) . ?
N2 C15 1.4549(16) . ?
N3 C31 1.3722(17) . ?
N3 C32 1.4715(16) . ?
N4 C31 1.3019(18) . ?
N4 C35 1.4753(17) . ?
N4 K 2.7497(11) 3_566 ?
C1 C2 1.4144(19) . ?
C1 C6 1.4217(18) . ?
C2 C3 1.399(2) . ?
C2 C7 1.5209(19) . ?
C3 C4 1.379(2) . ?
C3 H3 0.95 . ?
C4 C5 1.379(2) . ?
C4 H4 0.95 . ?
C5 C6 1.398(2) . ?
C5 H5 0.95 . ?
C6 C10 1.517(2) . ?
C7 C8 1.533(2) . ?
C7 C9 1.534(2) . ?
C7 H7 1 . ?
C8 H8C 0.98 . ?
C8 H8B 0.98 . ?
C8 H8A 0.98 . ?
C9 H9C 0.98 . ?
C9 H9B 0.98 . ?
C9 H9A 0.98 . ?
C10 C11 1.532(2) . ?
C10 C12 1.540(2) . ?
C10 H10 1 . ?
C11 H11C 0.98 . ?
C11 H11B 0.98 . ?
C11 H11A 0.98 . ?
C12 H12C 0.98 . ?
C12 H12B 0.98 . ?
C12 H12A 0.98 . ?
C13 H13C 0.98 . ?
C13 H13B 0.98 . ?
C13 H13A 0.98 . ?
C14 H14C 0.98 . ?
C14 H14B 0.98 . ?
C14 H14A 0.98 . ?
C15 C16 1.408(2) . ?
C15 C20 1.415(2) . ?
C16 C17 1.401(2) . ?
C16 C21 1.518(2) . ?
C17 C18 1.377(3) . ?
C17 H17 0.95 . ?
C18 C19 1.379(3) . ?
C18 H18 0.95 . ?
C19 C20 1.399(2) . ?
C19 H19 0.95 . ?
C20 C24 1.514(2) . ?
C21 C23 1.534(2) . ?
C21 C22 1.536(2) . ?
C21 H21 1 . ?
C22 H22C 0.98 . ?
C22 H22B 0.98 . ?
C22 H22A 0.98 . ?
C23 H23C 0.98 . ?
C23 H23B 0.98 . ?
C23 H23A 0.98 . ?
C24 C26 1.527(2) . ?
C24 C25 1.534(2) . ?
C24 H24 1 . ?
C25 H25C 0.98 . ?
C25 H25B 0.98 . ?
C25 H25A 0.98 . ?
C26 H26C 0.98 . ?
C26 H26B 0.98 . ?
C26 H26A 0.98 . ?
C27 H27C 0.98 . ?
C27 H27B 0.98 . ?
C27 H27A 0.98 . ?
C28 H28C 0.98 . ?
C28 H28B 0.98 . ?
C28 H28A 0.98 . ?
C29 C30 1.538(2) . ?
C29 H29B 0.98(2) . ?
C29 H29A 0.98(2) . ?
C30 C31 1.5285(18) . ?
C30 H30B 1.02(2) . ?
C30 H30A 0.981(18) . ?
C32 C33 1.5170(18) . ?
C32 C34 1.5216(19) . ?
C32 K 3.5187(13) 3_566 ?
C32 H32 1 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 C37 1.523(2) . ?
C35 C36 1.525(2) . ?
C35 K 3.4576(14) 3_566 ?
C35 H35 1 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 C39 1.371(4) . ?
C38 C43 1.373(3) . ?
C38 H38 0.95 . ?
C39 C40 1.349(4) . ?
C39 H39 0.95 . ?
C40 C41 1.382(4) . ?
C40 H40 0.95 . ?
C41 C42 1.380(4) . ?
C41 H41 0.95 . ?
C42 C43 1.347(3) . ?
C42 H42 0.95 . ?
C43 H43 0.95 . ?
C1S C2S 1.368(4) . ?
C1S C6S 1.382(4) . ?
C1S H1S 0.95 . ?
C2S C3S 1.374(4) . ?
C2S H2S 0.95 . ?
C3S C4S 1.369(3) . ?
C3S H3S 0.95 . ?
C4S C5S 1.373(3) . ?
C4S H4S 0.95 . ?
C5S C6S 1.361(3) . ?
C5S H5S 0.95 . ?
C6S H6S 0.95 . ?
C7S C12S 1.367(4) . ?
C7S C8S 1.369(3) . ?
C7S H7S 0.95 . ?
C8S C9S 1.364(4) . ?
C8S H8S 0.95 . ?
C9S C10S 1.371(3) . ?
C9S H9S 0.95 . ?
C10S C11S 1.388(3) . ?
C10S H10S 0.95 . ?
C11S C12S 1.384(4) . ?
C11S H11S 0.95 . ?
C12S H12S 0.95 . ?
C13S C15S 1.369(3) 3_556 ?
C13S C14S 1.376(3) . ?
C13S H13S 0.95 . ?
C14S C15S 1.370(3) . ?
C14S H14S 0.95 . ?
C15S C13S 1.369(3) 3_556 ?
C15S H15S 0.95 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O K N4 122.65(3) . 3_566 ?
O K C43 129.38(5) . . ?
N4 K C43 107.36(5) 3_566 . ?
O K C38 106.62(5) . . ?
N4 K C38 130.73(5) 3_566 . ?
C43 K C38 24.54(6) . . ?
O K C34 112.61(4) . 3_566 ?
N4 K C34 70.01(3) 3_566 3_566 ?
C43 K C34 75.78(5) . 3_566 ?
C38 K C34 92.82(6) . 3_566 ?
O K C42 147.46(4) . . ?
N4 K C42 89.16(4) 3_566 . ?
C43 K C42 23.70(6) . . ?
C38 K C42 42.01(5) . . ?
C34 K C42 82.77(5) 3_566 . ?
O K C39 100.17(4) . . ?
N4 K C39 131.54(5) 3_566 . ?
C43 K C39 41.96(6) . . ?
C38 K C39 23.61(7) . . ?
C34 K C39 115.90(5) 3_566 . ?
C42 K C39 47.94(5) . . ?
O K C35 110.53(3) . 3_566 ?
N4 K C35 24.23(3) 3_566 3_566 ?
C43 K C35 118.78(5) . 3_566 ?
C38 K C35 136.03(5) . 3_566 ?
C34 K C35 93.93(3) 3_566 3_566 ?
C42 K C35 96.08(5) . 3_566 ?
C39 K C35 124.24(6) . 3_566 ?
O K C41 135.45(6) . . ?
N4 K C41 91.35(5) 3_566 . ?
C43 K C41 41.22(6) . . ?
C38 K C41 47.81(6) . . ?
C34 K C41 105.35(6) 3_566 . ?
C42 K C41 23.34(7) . . ?
C39 K C41 40.21(6) . . ?
C35 K C41 88.63(5) 3_566 . ?
O K C40 112.76(6) . . ?
N4 K C40 110.94(6) 3_566 . ?
C43 K C40 47.81(6) . . ?
C38 K C40 40.61(7) . . ?
C34 K C40 122.17(5) 3_566 . ?
C42 K C40 40.77(6) . . ?
C39 K C40 22.42(7) . . ?
C35 K C40 101.84(6) 3_566 . ?
C41 K C40 22.83(7) . . ?
O K C32 134.68(3) . 3_566 ?
N4 K C32 50.24(3) 3_566 3_566 ?
C43 K C32 72.67(5) . 3_566 ?
C38 K C32 95.70(6) . 3_566 ?
C34 K C32 25.59(3) 3_566 3_566 ?
C42 K C32 69.49(4) . 3_566 ?
C39 K C32 114.10(4) . 3_566 ?
C35 K C32 74.22(3) 3_566 3_566 ?
C41 K C32 88.48(6) . 3_566 ?
C40 K C32 109.87(5) . 3_566 ?
O K Al 27.10(2) . . ?
N4 K Al 124.71(3) 3_566 . ?
C43 K Al 115.11(4) . . ?
C38 K Al 98.99(4) . . ?
C34 K Al 87.50(3) 3_566 . ?
C42 K Al 138.69(4) . . ?
C39 K Al 103.75(5) . . ?
C35 K Al 124.67(3) 3_566 . ?
C41 K Al 143.89(5) . . ?
C40 K Al 123.56(6) . . ?
C32 K Al 112.02(2) 3_566 . ?
N1 Si1 N2 106.63(5) . . ?
N1 Si1 C13 112.57(6) . . ?
N2 Si1 C13 112.14(6) . . ?
N1 Si1 C14 115.28(6) . . ?
N2 Si1 C14 109.45(6) . . ?
C13 Si1 C14 100.83(7) . . ?
O Si2 N2 109.19(5) . . ?
O Si2 C28 109.66(6) . . ?
N2 Si2 C28 110.48(6) . . ?
O Si2 C27 107.75(6) . . ?
N2 Si2 C27 114.08(6) . . ?
C28 Si2 C27 105.56(7) . . ?
O Si2 K 39.43(3) . . ?
N2 Si2 K 146.22(4) . . ?
C28 Si2 K 79.80(5) . . ?
C27 Si2 K 92.41(5) . . ?
O Al N1 104.83(5) . . ?
O Al N3 108.95(5) . . ?
N1 Al N3 123.23(5) . . ?
O Al C29 116.87(6) . . ?
N1 Al C29 114.67(6) . . ?
N3 Al C29 88.45(5) . . ?
O Al K 43.30(3) . . ?
N1 Al K 145.68(4) . . ?
N3 Al K 85.86(3) . . ?
C29 Al K 80.65(5) . . ?
Si2 O Al 122.75(6) . . ?
Si2 O K 117.71(5) . . ?
Al O K 109.60(4) . . ?
C1 N1 Si1 121.55(8) . . ?
C1 N1 Al 110.17(8) . . ?
Si1 N1 Al 128.25(6) . . ?
C15 N2 Si2 116.92(9) . . ?
C15 N2 Si1 120.94(9) . . ?
Si2 N2 Si1 121.99(6) . . ?
C31 N3 C32 116.66(11) . . ?
C31 N3 Al 113.38(8) . . ?
C32 N3 Al 129.82(8) . . ?
C31 N4 C35 117.62(11) . . ?
C31 N4 K 131.35(9) . 3_566 ?
C35 N4 K 105.86(8) . 3_566 ?
C2 C1 C6 118.08(12) . . ?
C2 C1 N1 120.91(12) . . ?
C6 C1 N1 120.85(12) . . ?
C3 C2 C1 120.05(13) . . ?
C3 C2 C7 117.36(13) . . ?
C1 C2 C7 122.45(12) . . ?
C4 C3 C2 121.47(14) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 118.72(13) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 122.19(14) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 119.19(13) . . ?
C5 C6 C10 117.54(13) . . ?
C1 C6 C10 123.22(12) . . ?
C2 C7 C8 113.64(12) . . ?
C2 C7 C9 109.02(12) . . ?
C8 C7 C9 109.33(12) . . ?
C2 C7 H7 108.2 . . ?
C8 C7 H7 108.2 . . ?
C9 C7 H7 108.2 . . ?
C7 C8 H8C 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8C C8 H8B 109.5 . . ?
C7 C8 H8A 109.5 . . ?
H8C C8 H8A 109.5 . . ?
H8B C8 H8A 109.5 . . ?
C7 C9 H9C 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9C C9 H9B 109.5 . . ?
C7 C9 H9A 109.5 . . ?
H9C C9 H9A 109.5 . . ?
H9B C9 H9A 109.5 . . ?
C6 C10 C11 113.17(12) . . ?
C6 C10 C12 110.78(13) . . ?
C11 C10 C12 108.95(12) . . ?
C6 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C10 C11 H11C 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11C C11 H11B 109.5 . . ?
C10 C11 H11A 109.5 . . ?
H11C C11 H11A 109.5 . . ?
H11B C11 H11A 109.5 . . ?
C10 C12 H12C 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12C C12 H12B 109.5 . . ?
C10 C12 H12A 109.5 . . ?
H12C C12 H12A 109.5 . . ?
H12B C12 H12A 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13C C13 H13B 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
H13C C13 H13A 109.5 . . ?
H13B C13 H13A 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
H14C C14 H14A 109.5 . . ?
H14B C14 H14A 109.5 . . ?
C16 C15 C20 119.52(13) . . ?
C16 C15 N2 120.40(13) . . ?
C20 C15 N2 119.97(12) . . ?
C17 C16 C15 119.27(15) . . ?
C17 C16 C21 117.43(14) . . ?
C15 C16 C21 123.27(13) . . ?
C18 C17 C16 121.32(16) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 119.34(14) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C20 121.80(15) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C19 C20 C15 118.70(14) . . ?
C19 C20 C24 118.23(14) . . ?
C15 C20 C24 123.04(12) . . ?
C16 C21 C23 111.31(15) . . ?
C16 C21 C22 111.91(14) . . ?
C23 C21 C22 109.77(15) . . ?
C16 C21 H21 107.9 . . ?
C23 C21 H21 107.9 . . ?
C22 C21 H21 107.9 . . ?
C21 C22 H22C 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22C C22 H22B 109.5 . . ?
C21 C22 H22A 109.5 . . ?
H22C C22 H22A 109.5 . . ?
H22B C22 H22A 109.5 . . ?
C21 C23 H23C 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23C C23 H23B 109.5 . . ?
C21 C23 H23A 109.5 . . ?
H23C C23 H23A 109.5 . . ?
H23B C23 H23A 109.5 . . ?
C20 C24 C26 112.01(14) . . ?
C20 C24 C25 112.67(14) . . ?
C26 C24 C25 108.99(14) . . ?
C20 C24 H24 107.6 . . ?
C26 C24 H24 107.6 . . ?
C25 C24 H24 107.6 . . ?
C24 C25 H25C 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25C C25 H25B 109.5 . . ?
C24 C25 H25A 109.5 . . ?
H25C C25 H25A 109.5 . . ?
H25B C25 H25A 109.5 . . ?
C24 C26 H26C 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26C C26 H26B 109.5 . . ?
C24 C26 H26A 109.5 . . ?
H26C C26 H26A 109.5 . . ?
H26B C26 H26A 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27C C27 H27B 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
H27C C27 H27A 109.5 . . ?
H27B C27 H27A 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28C C28 H28B 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
H28C C28 H28A 109.5 . . ?
H28B C28 H28A 109.5 . . ?
C30 C29 Al 102.19(9) . . ?
C30 C29 H29B 109.5(11) . . ?
Al C29 H29B 118.1(11) . . ?
C30 C29 H29A 109.6(12) . . ?
Al C29 H29A 109.2(12) . . ?
H29B C29 H29A 107.9(16) . . ?
C31 C30 C29 112.12(11) . . ?
C31 C30 H30B 105.2(11) . . ?
C29 C30 H30B 110.1(11) . . ?
C31 C30 H30A 108.5(10) . . ?
C29 C30 H30A 113.2(11) . . ?
H30B C30 H30A 107.4(15) . . ?
N4 C31 N3 122.99(12) . . ?
N4 C31 C30 123.99(12) . . ?
N3 C31 C30 112.99(11) . . ?
N3 C32 C33 110.75(11) . . ?
N3 C32 C34 111.39(11) . . ?
C33 C32 C34 108.98(12) . . ?
N3 C32 K 103.20(7) . 3_566 ?
C33 C32 K 144.09(9) . 3_566 ?
C34 C32 K 67.24(8) . 3_566 ?
N3 C32 H32 108.6 . . ?
C33 C32 H32 108.6 . . ?
C34 C32 H32 108.6 . . ?
K C32 H32 47.3 3_566 . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C35 C37 108.33(12) . . ?
N4 C35 C36 111.73(11) . . ?
C37 C35 C36 110.67(13) . . ?
N4 C35 K 49.91(6) . 3_566 ?
C37 C35 K 82.57(9) . 3_566 ?
C36 C35 K 82.90(8) . 3_566 ?
N4 C35 H35 108.7 . . ?
C37 C35 H35 108.7 . . ?
C36 C35 H35 108.7 . . ?
K C35 H35 158.6 3_566 . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 120.2(2) . . ?
C39 C38 K 84.90(13) . . ?
C43 C38 K 76.48(11) . . ?
C39 C38 H38 119.9 . . ?
C43 C38 H38 119.9 . . ?
K C38 H38 108.9 . . ?
C40 C39 C38 120.2(2) . . ?
C40 C39 K 83.13(14) . . ?
C38 C39 K 71.49(12) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
K C39 H39 116 . . ?
C39 C40 C41 119.8(2) . . ?
C39 C40 K 74.45(15) . . ?
C41 C40 K 76.64(14) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
K C40 H40 119.9 . . ?
C42 C41 C40 119.7(2) . . ?
C42 C41 K 72.66(12) . . ?
C40 C41 K 80.52(15) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
K C41 H41 117.4 . . ?
C43 C42 C41 120.0(2) . . ?
C43 C42 K 73.50(11) . . ?
C41 C42 K 84.00(13) . . ?
C43 C42 H42 120 . . ?
C41 C42 H42 120 . . ?
K C42 H42 112.9 . . ?
C42 C43 C38 120.1(2) . . ?
C42 C43 K 82.80(11) . . ?
C38 C43 K 78.98(11) . . ?
C42 C43 H43 120 . . ?
C38 C43 H43 120 . . ?
K C43 H43 108.5 . . ?
C2S C1S C6S 119.1(3) . . ?
C2S C1S H1S 120.4 . . ?
C6S C1S H1S 120.4 . . ?
C1S C2S C3S 121.0(2) . . ?
C1S C2S H2S 119.5 . . ?
C3S C2S H2S 119.5 . . ?
C4S C3S C2S 119.4(2) . . ?
C4S C3S H3S 120.3 . . ?
C2S C3S H3S 120.3 . . ?
C3S C4S C5S 119.8(2) . . ?
C3S C4S H4S 120.1 . . ?
C5S C4S H4S 120.1 . . ?
C6S C5S C4S 120.7(2) . . ?
C6S C5S H5S 119.7 . . ?
C4S C5S H5S 119.7 . . ?
C5S C6S C1S 120.0(2) . . ?
C5S C6S H6S 120 . . ?
C1S C6S H6S 120 . . ?
C12S C7S C8S 120.3(3) . . ?
C12S C7S H7S 119.8 . . ?
C8S C7S H7S 119.8 . . ?
C9S C8S C7S 120.2(2) . . ?
C9S C8S H8S 119.9 . . ?
C7S C8S H8S 119.9 . . ?
C8S C9S C10S 120.8(2) . . ?
C8S C9S H9S 119.6 . . ?
C10S C9S H9S 119.6 . . ?
C9S C10S C11S 119.0(2) . . ?
C9S C10S H10S 120.5 . . ?
C11S C10S H10S 120.5 . . ?
C12S C11S C10S 120.0(2) . . ?
C12S C11S H11S 120 . . ?
C10S C11S H11S 120 . . ?
C7S C12S C11S 119.6(2) . . ?
C7S C12S H12S 120.2 . . ?
C11S C12S H12S 120.2 . . ?
C15S C13S C14S 119.95(18) 3_556 . ?
C15S C13S H13S 120 3_556 . ?
C14S C13S H13S 120 . . ?
C15S C14S C13S 119.73(19) . . ?
C15S C14S H14S 120.1 . . ?
C13S C14S H14S 120.1 . . ?
C13S C15S C14S 120.32(18) 3_556 . ?
C13S C15S H15S 119.8 3_556 . ?
C14S C15S H15S 119.8 . . ?



#===END


####################################################################### 
# 
# 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_Compound2-2-Et2O
_database_code_depnum_ccdc_archive 'CCDC 2310397'
loop_
_audit_author_name
_audit_author_address
'Martyn Coles'
;Victoria University  of Wellington
New Zealand
;
_audit_update_record             
;
2023-11-26 deposited with the CCDC.	2023-12-19 downloaded from the CCDC.
;

_audit_creation_date             2022-06-13T13:49:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C78 H138 Al2 K2 N8 O3 Si4, C7 H8'
_chemical_formula_sum            'C85 H146 Al2 K2 N8 O3 Si4'
_chemical_formula_weight         1572.61

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.7767(2)
_cell_length_b                   16.40993(13)
_cell_length_c                   25.5079(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.7193(9)
_cell_angle_gamma                90
_cell_volume                     9010.03(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    120.00(10)
_cell_measurement_reflns_used    53443
_cell_measurement_theta_min      3.953
_cell_measurement_theta_max      73.599
_cell_measurement_wavelength     1.54184

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            'light colourless'
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.193
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3424
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
13 -1 3 0.0742
0 8 -11 0.1375
0 11 2 0.1197
-1 7 12 0.1138
-1 2 16 0.0961
1 3 -16 0.1438
-1 -4 15 0.1155
1 9 -9 0.1356
7 5 -13 0.1493
11 -5 -9 0.1043
-5 10 -2 0.1124
-7 -6 13 0.1038
-11 3 11 0.1297
5 -10 2 0.1386
-9 -3 13 0.1027
-3 9 -8 0.1235
-9 5 -8 0.1465
-11 -7 2 0.1421
-13 -1 -4 0.1809
7 7 8 0.1076
-6 3 -13 0.1297
7 0 13 0.0952
-2 -9 -8 0.0757
-1 4 -15 0.1359
2 -1 16 0.088
-2 -10 -5 0.0887
-5 8 10 0.1108
5 -8 -10 0.0808
-8 8 -2 0.1217
-13 0 9 0.1332
13 1 -9 0.1148
-10 -5 11 0.1051
6 6 11 0.0976
5 9 4 0.119


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.004
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_ambient_temperature      120.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      -0.0318283
_diffrn_orient_matrix_ub_12      -0.0426985
_diffrn_orient_matrix_ub_13      -0.0507407
_diffrn_orient_matrix_ub_21      0.0639513
_diffrn_orient_matrix_ub_22      -0.0155555
_diffrn_orient_matrix_ub_23      -0.0169291
_diffrn_orient_matrix_ub_31      0.0042675
_diffrn_orient_matrix_ub_32      -0.0821207
_diffrn_orient_matrix_ub_33      0.029562
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_number            122864
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.6679
_diffrn_reflns_theta_max         73.7443
_diffrn_reflns_theta_full        74.3338
_diffrn_measured_fraction_theta_full 0.9814
_diffrn_measured_fraction_theta_max 0.9917
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.992
_reflns_number_total             18081
_reflns_number_gt                16660
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0568P)²+6.9976P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         18081
_refine_ls_number_parameters     1019
_refine_ls_number_restraints     2
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1172
_refine_ls_wR_factor_gt          0.1142
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.06
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.252
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.054

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.213 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.35370(2) 1.00493(2) 0.11464(2) 0.02389(9) Uani 1 d . .
K2 K 0.29033(2) 1.48815(3) 0.08963(2) 0.03822(11) Uani 1 d . .
Si1 Si 0.34298(2) 1.15398(3) 0.32251(2) 0.02234(10) Uani 1 d . .
Si2 Si 0.20426(2) 1.16743(3) 0.32109(2) 0.02209(10) Uani 1 d . .
Si3 Si 0.34439(2) 0.85201(3) -0.10147(2) 0.01784(9) Uani 1 d . .
Si4 Si 0.20587(2) 0.83013(3) -0.13559(2) 0.01866(10) Uani 1 d . .
Al1 Al 0.25556(2) 1.17397(3) 0.21468(2) 0.01615(10) Uani 1 d . .
Al2 Al 0.25759(2) 0.82479(3) -0.01639(2) 0.01562(10) Uani 1 d . .
O1 O 0.27817(6) 1.19241(8) 0.33608(5) 0.0236(3) Uani 1 d . .
O2 O 0.28076(5) 0.80995(8) -0.13150(5) 0.0209(2) Uani 1 d . .
O3 O 0.41837(7) 1.44065(10) 0.08401(6) 0.0384(3) Uani 1 d . .
N1 N 0.32830(6) 1.13090(9) 0.25607(5) 0.0180(3) Uani 1 d . .
N2 N 0.18866(6) 1.16849(9) 0.25296(6) 0.0193(3) Uani 1 d . .
N3 N 0.26017(7) 1.27938(8) 0.18195(6) 0.0204(3) Uani 1 d . .
N4 N 0.22316(9) 1.34563(10) 0.10162(7) 0.0349(4) Uani 1 d . .
N5 N 0.32861(6) 0.87399(8) -0.03907(5) 0.0171(3) Uani 1 d . .
N6 N 0.19034(6) 0.82782(8) -0.07158(6) 0.0177(3) Uani 1 d . .
N7 N 0.26966(6) 0.71941(8) 0.01749(6) 0.0188(3) Uani 1 d . .
N8 N 0.25373(8) 0.65134(9) 0.09554(6) 0.0260(3) Uani 1 d . .
C1 C 0.37424(7) 1.08244(10) 0.23624(6) 0.0185(3) Uani 1 d . .
C2 C 0.37397(8) 0.99575(11) 0.24089(7) 0.0213(3) Uani 1 d . .
C3 C 0.42259(9) 0.95004(12) 0.22550(7) 0.0266(4) Uani 1 d . .
H3 H 0.4224 0.8925 0.2295 0.032 Uiso 1 calc . .
C4 C 0.47106(9) 0.98651(13) 0.20463(8) 0.0294(4) Uani 1 d . .
H4 H 0.5042 0.9547 0.1953 0.035 Uiso 1 calc . .
C5 C 0.47008(8) 1.07002(13) 0.19771(7) 0.0274(4) Uani 1 d . .
H5 H 0.5023 1.0952 0.1823 0.033 Uiso 1 calc . .
C6 C 0.42293(8) 1.11864(11) 0.21278(7) 0.0226(3) Uani 1 d . .
C7 C 0.32043(9) 0.94896(11) 0.25839(7) 0.0247(4) Uani 1 d . .
H7 H 0.2936 0.9883 0.2745 0.03 Uiso 1 calc . .
C8 C 0.34079(11) 0.88118(13) 0.29884(9) 0.0371(5) Uani 1 d . .
H8A H 0.3042 0.8585 0.3117 0.056 Uiso 1 calc . .
H8B H 0.3692 0.9038 0.3288 0.056 Uiso 1 calc . .
H8C H 0.3619 0.8381 0.2819 0.056 Uiso 1 calc . .
C9 C 0.28172(9) 0.91046(12) 0.20939(8) 0.0290(4) Uani 1 d . .
H9A H 0.2473 0.8794 0.2202 0.043 Uiso 1 calc . .
H9B H 0.308 0.8739 0.192 0.043 Uiso 1 calc . .
H9C H 0.2651 0.9535 0.1846 0.043 Uiso 1 calc . .
C10 C 0.42567(9) 1.20947(12) 0.20262(8) 0.0281(4) Uani 1 d . .
H10 H 0.3916 1.236 0.2186 0.034 Uiso 1 calc . .
C11 C 0.41467(10) 1.22754(13) 0.14299(9) 0.0338(4) Uani 1 d . .
H11A H 0.4202 1.286 0.1373 0.051 Uiso 1 calc . .
H11B H 0.3723 1.2116 0.1279 0.051 Uiso 1 calc . .
H11C H 0.4445 1.1967 0.1256 0.051 Uiso 1 calc . .
C12 C 0.48734(10) 1.24752(15) 0.22798(10) 0.0408(5) Uani 1 d . .
H12A H 0.4849 1.3069 0.2243 0.061 Uiso 1 calc . .
H12B H 0.521 1.2269 0.2102 0.061 Uiso 1 calc . .
H12C H 0.4955 1.2331 0.2657 0.061 Uiso 1 calc . .
C13 C 0.40596(9) 1.23051(14) 0.34038(8) 0.0353(5) Uani 1 d . .
H13A H 0.4464 1.2045 0.3401 0.053 Uiso 1 calc . .
H13B H 0.4038 1.2521 0.3759 0.053 Uiso 1 calc . .
H13C H 0.4008 1.2751 0.3146 0.053 Uiso 1 calc . .
C14 C 0.36617(11) 1.06548(15) 0.36731(8) 0.0375(5) Uani 1 d . .
H14A H 0.4008 1.0365 0.3552 0.056 Uiso 1 calc . .
H14B H 0.3308 1.0284 0.3666 0.056 Uiso 1 calc . .
H14C H 0.3791 1.0852 0.4036 0.056 Uiso 1 calc . .
C15 C 0.16205(10) 1.24225(15) 0.35741(8) 0.0362(5) Uani 1 d . .
H15A H 0.1173 1.2321 0.3493 0.054 Uiso 1 calc . .
H15B H 0.1711 1.2976 0.3464 0.054 Uiso 1 calc . .
H15C H 0.1756 1.2364 0.3956 0.054 Uiso 1 calc . .
C16 C 0.19255(11) 1.06576(14) 0.35099(8) 0.0361(5) Uani 1 d . .
H16A H 0.148 1.0538 0.3472 0.054 Uiso 1 calc . .
H16B H 0.2102 1.0664 0.3887 0.054 Uiso 1 calc . .
H16C H 0.2134 1.0237 0.3328 0.054 Uiso 1 calc . .
C17 C 0.12400(8) 1.16062(11) 0.22958(7) 0.0216(3) Uani 1 d . .
C18 C 0.09893(8) 1.08426(11) 0.21112(7) 0.0241(4) Uani 1 d . .
C19 C 0.03546(9) 1.07701(13) 0.19230(9) 0.0348(4) Uani 1 d . .
H19 H 0.0192 1.0254 0.1804 0.042 Uiso 1 calc . .
C20 C -0.00400(10) 1.14266(15) 0.19057(10) 0.0421(5) Uani 1 d . .
H20 H -0.0472 1.1364 0.1783 0.05 Uiso 1 calc . .
C21 C 0.02001(9) 1.21758(14) 0.20694(10) 0.0376(5) Uani 1 d . .
H21 H -0.007 1.2633 0.2052 0.045 Uiso 1 calc . .
C22 C 0.08302(9) 1.22828(12) 0.22596(8) 0.0273(4) Uani 1 d . .
C23 C 0.13721(8) 1.00770(11) 0.20780(7) 0.0237(4) Uani 1 d . .
H23 H 0.1819 1.0212 0.2198 0.028 Uiso 1 calc . .
C24 C 0.11859(10) 0.93905(13) 0.24264(9) 0.0344(4) Uani 1 d . .
H24A H 0.1459 0.8921 0.2407 0.052 Uiso 1 calc . .
H24B H 0.0755 0.9231 0.2302 0.052 Uiso 1 calc . .
H24C H 0.1224 0.9579 0.2794 0.052 Uiso 1 calc . .
C25 C 0.12980(9) 0.97890(12) 0.14991(8) 0.0300(4) Uani 1 d . .
H25A H 0.1586 0.9339 0.1469 0.045 Uiso 1 calc . .
H25B H 0.139 1.0241 0.1272 0.045 Uiso 1 calc . .
H25C H 0.0871 0.9603 0.1387 0.045 Uiso 1 calc . .
C26 C 0.10474(9) 1.31492(12) 0.23830(9) 0.0316(4) Uani 1 d . .
H26 H 0.1476 1.3127 0.2589 0.038 Uiso 1 calc . .
C27 C 0.06331(11) 1.36297(15) 0.27103(11) 0.0435(5) Uani 1 d . .
H27A H 0.084 1.4139 0.2834 0.065 Uiso 1 calc . .
H27B H 0.0559 1.3303 0.3016 0.065 Uiso 1 calc . .
H27C H 0.0236 1.3753 0.2489 0.065 Uiso 1 calc . .
C28 C 0.10791(11) 1.36007(15) 0.18662(11) 0.0449(6) Uani 1 d . .
H28A H 0.1256 1.4144 0.1945 0.067 Uiso 1 calc . .
H28B H 0.066 1.3653 0.1666 0.067 Uiso 1 calc . .
H28C H 0.1342 1.3296 0.1655 0.067 Uiso 1 calc . .
C29 C 0.24732(8) 1.12808(10) 0.14242(7) 0.0202(3) Uani 1 d . .
H29A H 0.2885(11) 1.1291(14) 0.1329(9) 0.025(5) Uiso 1 d . .
H29B H 0.2289(10) 1.0732(14) 0.1341(9) 0.023(5) Uiso 1 d . .
C30 C 0.20937(10) 1.19481(11) 0.11024(8) 0.0267(4) Uani 1 d . .
H30A H 0.2145(12) 1.1905(16) 0.0756(11) 0.038(7) Uiso 1 d . .
H30B H 0.1645(12) 1.1895(15) 0.1131(10) 0.033(6) Uiso 1 d . .
C31 C 0.23203(9) 1.27944(11) 0.13015(7) 0.0255(4) Uani 1 d . .
C32 C 0.27490(9) 1.36066(10) 0.20499(7) 0.0244(4) Uani 1 d . .
H32 H 0.2422 1.3993 0.1882 0.029 Uiso 1 calc . .
C33 C 0.33762(10) 1.39233(12) 0.19418(9) 0.0320(4) Uani 1 d . .
H33A H 0.34 1.4512 0.2005 0.048 Uiso 1 calc . .
H33B H 0.3421 1.3811 0.1572 0.048 Uiso 1 calc . .
H33C H 0.371 1.365 0.2178 0.048 Uiso 1 calc . .
C34 C 0.27482(9) 1.36273(12) 0.26454(8) 0.0300(4) Uani 1 d . .
H34A H 0.2846 1.418 0.2778 0.045 Uiso 1 calc . .
H34B H 0.3061 1.3246 0.282 0.045 Uiso 1 calc . .
H34C H 0.2337 1.3469 0.2722 0.045 Uiso 1 calc . .
C38 C 0.37090(7) 0.92634(10) -0.00650(6) 0.0175(3) Uani 1 d . .
C39 C 0.41966(8) 0.89465(10) 0.03141(7) 0.0193(3) Uani 1 d . .
C40 C 0.46398(8) 0.94689(11) 0.05880(7) 0.0224(3) Uani 1 d . .
H40 H 0.4968 0.9246 0.0834 0.027 Uiso 1 calc . .
C41 C 0.46140(8) 1.03014(11) 0.05103(7) 0.0238(4) Uani 1 d . .
H41 H 0.493 1.0646 0.0688 0.029 Uiso 1 calc . .
C42 C 0.41173(8) 1.06256(11) 0.01672(7) 0.0226(3) Uani 1 d . .
H42 H 0.4086 1.12 0.0125 0.027 Uiso 1 calc . .
C43 C 0.36628(8) 1.01270(10) -0.01170(6) 0.0191(3) Uani 1 d . .
C44 C 0.42534(8) 0.80431(11) 0.04399(7) 0.0228(3) Uani 1 d . .
H44 H 0.3909 0.7754 0.0209 0.027 Uiso 1 calc . .
C45 C 0.48712(9) 0.76938(12) 0.03207(8) 0.0294(4) Uani 1 d . .
H45A H 0.4886 0.7107 0.0395 0.044 Uiso 1 calc . .
H45B H 0.5217 0.7965 0.0545 0.044 Uiso 1 calc . .
H45C H 0.4905 0.7786 -0.0053 0.044 Uiso 1 calc . .
C46 C 0.41852(9) 0.78762(12) 0.10201(8) 0.0300(4) Uani 1 d . .
H46A H 0.4233 0.7291 0.1092 0.045 Uiso 1 calc . .
H46B H 0.3774 0.8054 0.1085 0.045 Uiso 1 calc . .
H46C H 0.4506 0.8177 0.1254 0.045 Uiso 1 calc . .
C47 C 0.31117(8) 1.05476(10) -0.04447(7) 0.0226(3) Uani 1 d . .
H47 H 0.2864 1.0129 -0.0671 0.027 Uiso 1 calc . .
C48 C 0.27000(9) 1.09165(12) -0.00700(8) 0.0276(4) Uani 1 d . .
H48A H 0.2341 1.1184 -0.0278 0.041 Uiso 1 calc . .
H48B H 0.2939 1.1318 0.0161 0.041 Uiso 1 calc . .
H48C H 0.2556 1.0484 0.0147 0.041 Uiso 1 calc . .
C49 C 0.32965(10) 1.12230(12) -0.08073(8) 0.0304(4) Uani 1 d . .
H49A H 0.2929 1.1402 -0.105 0.046 Uiso 1 calc . .
H49B H 0.3608 1.1013 -0.1012 0.046 Uiso 1 calc . .
H49C H 0.347 1.1685 -0.0591 0.046 Uiso 1 calc . .
C50 C 0.40931(8) 0.77776(12) -0.10368(7) 0.0255(4) Uani 1 d . .
H50A H 0.4492 0.8053 -0.0931 0.038 Uiso 1 calc . .
H50B H 0.4073 0.7565 -0.1398 0.038 Uiso 1 calc . .
H50C H 0.4054 0.7326 -0.0793 0.038 Uiso 1 calc . .
C51 C 0.36511(9) 0.94067(12) -0.14122(7) 0.0267(4) Uani 1 d . .
H51A H 0.4004 0.9699 -0.1212 0.04 Uiso 1 calc . .
H51B H 0.3294 0.9775 -0.1485 0.04 Uiso 1 calc . .
H51C H 0.3764 0.9212 -0.1748 0.04 Uiso 1 calc . .
C52 C 0.16661(9) 0.75136(12) -0.18140(8) 0.0283(4) Uani 1 d . .
H52A H 0.1215 0.756 -0.1829 0.042 Uiso 1 calc . .
H52B H 0.1802 0.6971 -0.1685 0.042 Uiso 1 calc . .
H52C H 0.1775 0.7595 -0.2169 0.042 Uiso 1 calc . .
C53 C 0.19134(9) 0.92995(12) -0.17062(8) 0.0290(4) Uani 1 d . .
H53A H 0.1465 0.9383 -0.1803 0.043 Uiso 1 calc . .
H53B H 0.2109 0.9297 -0.2028 0.043 Uiso 1 calc . .
H53C H 0.209 0.9741 -0.1472 0.043 Uiso 1 calc . .
C54 C 0.12563(8) 0.83056(10) -0.06392(7) 0.0200(3) Uani 1 d . .
C55 C 0.09544(8) 0.90550(11) -0.05704(7) 0.0225(3) Uani 1 d . .
C56 C 0.03162(9) 0.90671(12) -0.05536(9) 0.0307(4) Uani 1 d . .
H56 H 0.0118 0.9574 -0.0514 0.037 Uiso 1 calc . .
C57 C -0.00349(9) 0.83629(13) -0.05929(10) 0.0358(5) Uani 1 d . .
H57 H -0.0471 0.8385 -0.0594 0.043 Uiso 1 calc . .
C58 C 0.02597(9) 0.76279(13) -0.06300(9) 0.0327(4) Uani 1 d . .
H58 H 0.0024 0.7139 -0.0644 0.039 Uiso 1 calc . .
C59 C 0.08967(8) 0.75807(11) -0.06485(8) 0.0254(4) Uani 1 d . .
C60 C 0.12883(8) 0.98690(11) -0.04900(7) 0.0230(3) Uani 1 d . .
H60 H 0.174 0.978 -0.0503 0.028 Uiso 1 calc . .
C61 C 0.10374(11) 1.04902(13) -0.09176(10) 0.0382(5) Uani 1 d . .
H61A H 0.1285 1.099 -0.0867 0.057 Uiso 1 calc . .
H61B H 0.0603 1.0615 -0.0891 0.057 Uiso 1 calc . .
H61C H 0.1063 1.0262 -0.1269 0.057 Uiso 1 calc . .
C62 C 0.12153(10) 1.02136(13) 0.00559(9) 0.0345(4) Uani 1 d . .
H62A H 0.1454 1.072 0.0118 0.052 Uiso 1 calc . .
H62B H 0.137 0.9816 0.0331 0.052 Uiso 1 calc . .
H62C H 0.0775 1.0325 0.0068 0.052 Uiso 1 calc . .
C63 C 0.11782(9) 0.67384(12) -0.06474(10) 0.0340(5) Uani 1 d . .
H63 H 0.1617 0.6797 -0.0715 0.041 Uiso 1 calc . .
C64 C 0.08370(11) 0.61731(13) -0.10747(11) 0.0435(6) Uani 1 d . .
H64A H 0.1069 0.5662 -0.1081 0.065 Uiso 1 calc . .
H64B H 0.0804 0.6439 -0.1422 0.065 Uiso 1 calc . .
H64C H 0.042 0.6057 -0.0994 0.065 Uiso 1 calc . .
C65 C 0.11925(12) 0.63396(15) -0.01072(12) 0.0523(7) Uani 1 d . .
H65A H 0.1396 0.5807 -0.0106 0.079 Uiso 1 calc . .
H65B H 0.0767 0.6268 -0.0034 0.079 Uiso 1 calc . .
H65C H 0.1424 0.6687 0.0167 0.079 Uiso 1 calc . .
C66 C 0.24980(8) 0.87110(10) 0.05341(7) 0.0214(3) Uani 1 d . .
H66A H 0.2938(13) 0.8841(16) 0.0685(10) 0.038(7) Uiso 1 d . .
H66B H 0.2256(11) 0.9206(15) 0.0572(10) 0.031(6) Uiso 1 d . .
C67 C 0.22738(9) 0.79932(11) 0.08383(7) 0.0236(3) Uani 1 d . .
H67A H 0.2348(10) 0.8054(14) 0.1204(9) 0.023(5) Uiso 1 d . .
H67B H 0.1811(12) 0.7990(15) 0.0773(9) 0.029(6) Uiso 1 d . .
C68 C 0.25191(8) 0.71754(10) 0.06687(7) 0.0209(3) Uani 1 d . .
C69 C 0.28764(8) 0.63999(10) -0.00239(7) 0.0216(3) Uani 1 d . .
H69 H 0.2577 0.5982 0.0071 0.026 Uiso 1 calc . .
C70 C 0.28511(9) 0.63830(11) -0.06238(8) 0.0277(4) Uani 1 d . .
H70A H 0.298 0.5845 -0.0733 0.042 Uiso 1 calc . .
H70B H 0.3132 0.6799 -0.0729 0.042 Uiso 1 calc . .
H70C H 0.2426 0.6495 -0.0796 0.042 Uiso 1 calc . .
C71 C 0.35312(9) 0.61381(11) 0.02264(8) 0.0281(4) Uani 1 d . .
H71A H 0.3839 0.6475 0.0084 0.042 Uiso 1 calc . .
H71B H 0.3596 0.5564 0.0143 0.042 Uiso 1 calc . .
H71C H 0.3578 0.6208 0.0612 0.042 Uiso 1 calc . .
C72 C 0.23105(11) 0.65603(12) 0.14717(8) 0.0339(4) Uani 1 d . .
H72 H 0.2055 0.7066 0.1478 0.041 Uiso 1 calc . .
C73 C 0.19021(14) 0.58247(15) 0.15420(11) 0.0491(6) Uani 1 d . .
H73A H 0.1571 0.5783 0.1236 0.074 Uiso 1 calc . .
H73B H 0.1717 0.5891 0.1867 0.074 Uiso 1 calc . .
H73C H 0.2155 0.5328 0.1568 0.074 Uiso 1 calc . .
C74 C 0.28613(14) 0.66119(18) 0.19175(9) 0.0507(6) Uani 1 d . .
H74A H 0.2709 0.6658 0.2259 0.076 Uiso 1 calc . .
H74B H 0.3113 0.7092 0.1864 0.076 Uiso 1 calc . .
H74C H 0.3116 0.612 0.1916 0.076 Uiso 1 calc . .
C75 C 0.47146(12) 1.48340(19) 0.10940(12) 0.0534(6) Uani 1 d . .
H75A H 0.4869 1.5203 0.0836 0.064 Uiso 1 calc . .
H75B H 0.5049 1.4441 0.1222 0.064 Uiso 1 calc . .
C76 C 0.45559(12) 1.53202(17) 0.15530(10) 0.0485(6) Uani 1 d . .
H76A H 0.4213 1.5693 0.1428 0.073 Uiso 1 calc . .
H76B H 0.492 1.5635 0.1711 0.073 Uiso 1 calc . .
H76C H 0.4431 1.495 0.182 0.073 Uiso 1 calc . .
C77 C 0.43398(13) 1.39069(16) 0.04257(11) 0.0469(6) Uani 1 d . .
H77A H 0.4657 1.3502 0.0572 0.056 Uiso 1 calc . .
H77B H 0.4515 1.4246 0.0164 0.056 Uiso 1 calc . .
C78 C 0.37647(14) 1.34762(17) 0.01599(11) 0.0512(6) Uani 1 d . .
H78A H 0.3582 1.3161 0.0424 0.077 Uiso 1 calc . .
H78B H 0.3875 1.3108 -0.0114 0.077 Uiso 1 calc . .
H78C H 0.3463 1.3879 -0.0004 0.077 Uiso 1 calc . .
C79 C 0.01325(12) 1.63550(16) 0.14506(11) 0.0475(6) Uani 1 d . .
C80 C 0.05022(15) 1.69949(18) 0.16469(13) 0.0582(7) Uani 1 d . .
H80 H 0.0718 1.697 0.1999 0.07 Uiso 1 calc . .
C81 C 0.0567(2) 1.7683(2) 0.13373(17) 0.0797(11) Uani 1 d . .
H81 H 0.084 1.8108 0.1479 0.096 Uiso 1 calc . .
C82 C 0.0251(2) 1.7758(2) 0.08413(17) 0.0849(12) Uani 1 d . .
H82 H 0.0292 1.823 0.0634 0.102 Uiso 1 calc . .
C83 C -0.0141(2) 1.7110(3) 0.06421(16) 0.0839(11) Uani 1 d . .
H83 H -0.0376 1.7149 0.0297 0.101 Uiso 1 calc . .
C84 C -0.01882(15) 1.6429(2) 0.09387(12) 0.0636(8) Uani 1 d . .
H84 H -0.0447 1.5994 0.0792 0.076 Uiso 1 calc . .
C85 C 0.00735(17) 1.5613(2) 0.17620(14) 0.0665(8) Uani 1 d . .
H85A H -0.0029 1.5151 0.1522 0.1 Uiso 1 calc . .
H85B H -0.0257 1.5688 0.1979 0.1 Uiso 1 calc . .
H85C H 0.0467 1.5507 0.1993 0.1 Uiso 1 calc . .
C35 C 0.17585(15) 1.34220(15) 0.05363(11) 0.0298(7) Uani 0.784(5) d A 1
H35 H 0.1504 1.2918 0.0555 0.036 Uiso 0.784(5) calc A 1
C36 C 0.20544(17) 1.3382(2) 0.00425(12) 0.0466(9) Uani 0.784(5) d A 1
H36A H 0.173 1.3349 -0.0268 0.07 Uiso 0.784(5) calc A 1
H36B H 0.232 1.2898 0.0056 0.07 Uiso 0.784(5) calc A 1
H36C H 0.2306 1.3871 0.0018 0.07 Uiso 0.784(5) calc A 1
C37 C 0.13226(15) 1.41688(18) 0.05202(12) 0.0424(8) Uani 0.784(5) d A 1
H37A H 0.0996 1.4127 0.0211 0.064 Uiso 0.784(5) calc A 1
H37B H 0.1563 1.4669 0.0494 0.064 Uiso 0.784(5) calc A 1
H37C H 0.1133 1.4184 0.0845 0.064 Uiso 0.784(5) calc A 1
C35A C 0.2013(7) 1.3349(9) 0.0406(7) 0.057(4) Uiso 0.216(5) d A 2
H35A H 0.215 1.2838 0.0243 0.068 Uiso 0.216(5) calc A 2
C36A C 0.2034(7) 1.4094(8) 0.0096(5) 0.055(3) Uiso 0.216(5) d A 2
H36D H 0.166 1.4129 -0.017 0.083 Uiso 0.216(5) calc A 2
H36E H 0.2402 1.4086 -0.0082 0.083 Uiso 0.216(5) calc A 2
H36F H 0.2053 1.4567 0.0332 0.083 Uiso 0.216(5) calc A 2
C37A C 0.1276(7) 1.3389(10) 0.0489(7) 0.066(4) Uiso 0.216(5) d A 2
H37D H 0.116 1.2875 0.0644 0.099 Uiso 0.216(5) calc A 2
H37E H 0.1015 1.3475 0.0146 0.099 Uiso 0.216(5) calc A 2
H37F H 0.1217 1.384 0.0728 0.099 Uiso 0.216(5) calc A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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.

 One of the iPr groups is disordered and was modelled over two positions
 with the lower occupancy orientation having isotopic C and N atoms

;
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 C41 3.0755(18) . ?
K1 C42 3.1125(18) . ?
K1 C40 3.1210(18) . ?
K1 C3 3.1259(18) . ?
K1 C4 3.1802(19) . ?
K1 C2 3.1869(17) . ?
K1 C5 3.2289(18) . ?
K1 C29 3.2326(18) . ?
K1 C43 3.2781(17) . ?
K1 C39 3.2819(17) . ?
K1 C6 3.2981(17) . ?
K1 C1 3.3192(16) . ?
K1 H29A 2.57(2) . ?
K1 H29B 3.05(2) . ?
K1 H66A 2.56(3) . ?
K2 N4 2.7997(18) . ?
K2 N8 2.8046(16) 1_565 ?
K2 C36A 2.872(14) . ?
K2 O3 2.9198(17) . ?
K2 C71 3.123(2) 1_565 ?
K2 C33 3.133(2) . ?
K2 C35A 3.303(16) . ?
K2 C73 3.309(3) 1_565 ?
K2 C69 3.4176(18) 1_565 ?
K2 C72 3.462(2) 1_565 ?
K2 C35 3.479(3) . ?
Si1 O1 1.6302(13) . ?
Si1 N1 1.7186(14) . ?
Si1 C13 1.864(2) . ?
Si1 C14 1.869(2) . ?
Si2 O1 1.6486(13) . ?
Si2 N2 1.7195(15) . ?
Si2 C15 1.863(2) . ?
Si2 C16 1.868(2) . ?
Si3 O2 1.6314(12) . ?
Si3 N5 1.7167(14) . ?
Si3 C51 1.8674(19) . ?
Si3 C50 1.8737(19) . ?
Si4 O2 1.6518(12) . ?
Si4 N6 1.7174(15) . ?
Si4 C52 1.8613(19) . ?
Si4 C53 1.870(2) . ?
Al1 N2 1.8748(15) . ?
Al1 N1 1.9017(15) . ?
Al1 N3 1.9300(15) . ?
Al1 C29 1.9740(18) . ?
Al2 N6 1.8719(15) . ?
Al2 N5 1.9103(14) . ?
Al2 N7 1.9333(15) . ?
Al2 C66 1.9667(18) . ?
O3 C77 1.419(3) . ?
O3 C75 1.422(3) . ?
N1 C1 1.429(2) . ?
N2 C17 1.449(2) . ?
N3 C31 1.370(2) . ?
N3 C32 1.473(2) . ?
N4 C31 1.305(2) . ?
N4 C35 1.477(3) . ?
N4 C35A 1.568(18) . ?
N5 C38 1.430(2) . ?
N6 C54 1.453(2) . ?
N7 C68 1.373(2) . ?
N7 C69 1.473(2) . ?
N8 C68 1.307(2) . ?
N8 C72 1.477(2) . ?
N8 K2 2.8045(16) 1_545 ?
C1 C6 1.424(2) . ?
C1 C2 1.428(2) . ?
C2 C3 1.401(3) . ?
C2 C7 1.519(3) . ?
C3 C4 1.388(3) . ?
C3 H3 0.95 . ?
C4 C5 1.381(3) . ?
C4 H4 0.95 . ?
C5 C6 1.399(3) . ?
C5 H5 0.95 . ?
C6 C10 1.516(3) . ?
C7 C9 1.534(3) . ?
C7 C8 1.536(3) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C11 1.532(3) . ?
C10 C12 1.533(3) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C18 1.418(3) . ?
C17 C22 1.419(3) . ?
C18 C19 1.398(3) . ?
C18 C23 1.517(3) . ?
C19 C20 1.375(3) . ?
C19 H19 0.95 . ?
C20 C21 1.376(3) . ?
C20 H20 0.95 . ?
C21 C22 1.395(3) . ?
C21 H21 0.95 . ?
C22 C26 1.516(3) . ?
C23 C24 1.527(3) . ?
C23 C25 1.535(3) . ?
C23 H23 1 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 C28 1.523(3) . ?
C26 C27 1.537(3) . ?
C26 H26 1 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C30 1.533(2) . ?
C29 H29A 0.96(2) . ?
C29 H29B 1.00(2) . ?
C30 C31 1.534(2) . ?
C30 H30A 0.91(3) . ?
C30 H30B 1.00(3) . ?
C32 C34 1.520(3) . ?
C32 C33 1.525(3) . ?
C32 H32 1 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C38 C39 1.422(2) . ?
C38 C43 1.426(2) . ?
C39 C40 1.397(2) . ?
C39 C44 1.518(2) . ?
C40 C41 1.380(3) . ?
C40 H40 0.95 . ?
C41 C42 1.390(3) . ?
C41 H41 0.95 . ?
C42 C43 1.399(2) . ?
C42 H42 0.95 . ?
C43 C47 1.520(2) . ?
C44 C46 1.534(3) . ?
C44 C45 1.535(3) . ?
C44 H44 1 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C47 C48 1.531(3) . ?
C47 C49 1.536(2) . ?
C47 H47 1 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C53 H53A 0.98 . ?
C53 H53B 0.98 . ?
C53 H53C 0.98 . ?
C54 C55 1.418(2) . ?
C54 C59 1.422(2) . ?
C55 C56 1.397(2) . ?
C55 C60 1.520(2) . ?
C56 C57 1.381(3) . ?
C56 H56 0.95 . ?
C57 C58 1.376(3) . ?
C57 H57 0.95 . ?
C58 C59 1.397(3) . ?
C58 H58 0.95 . ?
C59 C63 1.512(3) . ?
C60 C61 1.532(3) . ?
C60 C62 1.533(3) . ?
C60 H60 1 . ?
C61 H61A 0.98 . ?
C61 H61B 0.98 . ?
C61 H61C 0.98 . ?
C62 H62A 0.98 . ?
C62 H62B 0.98 . ?
C62 H62C 0.98 . ?
C63 C65 1.522(4) . ?
C63 C64 1.535(3) . ?
C63 H63 1 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
C66 C67 1.531(2) . ?
C66 H66A 1.00(3) . ?
C66 H66B 0.98(3) . ?
C67 C68 1.531(2) . ?
C67 H67A 0.93(2) . ?
C67 H67B 1.00(2) . ?
C69 C70 1.523(3) . ?
C69 C71 1.533(2) . ?
C69 K2 3.4176(18) 1_545 ?
C69 H69 1 . ?
C70 H70A 0.98 . ?
C70 H70B 0.98 . ?
C70 H70C 0.98 . ?
C71 H71A 0.98 . ?
C71 H71B 0.98 . ?
C71 H71C 0.98 . ?
C72 C74 1.525(3) . ?
C72 C73 1.526(3) . ?
C72 K2 3.462(2) 1_545 ?
C72 H72 1 . ?
C73 H73A 0.98 . ?
C73 H73B 0.98 . ?
C73 H73C 0.98 . ?
C74 H74A 0.98 . ?
C74 H74B 0.98 . ?
C74 H74C 0.98 . ?
C75 C76 1.500(4) . ?
C75 H75A 0.99 . ?
C75 H75B 0.99 . ?
C76 H76A 0.98 . ?
C76 H76B 0.98 . ?
C76 H76C 0.98 . ?
C77 C78 1.507(4) . ?
C77 H77A 0.99 . ?
C77 H77B 0.99 . ?
C78 H78A 0.98 . ?
C78 H78B 0.98 . ?
C78 H78C 0.98 . ?
C79 C80 1.371(4) . ?
C79 C84 1.390(4) . ?
C79 C85 1.470(4) . ?
C80 C81 1.397(5) . ?
C80 H80 0.95 . ?
C81 C82 1.351(6) . ?
C81 H81 0.95 . ?
C82 C83 1.410(6) . ?
C82 H82 0.95 . ?
C83 C84 1.362(5) . ?
C83 H83 0.95 . ?
C84 H84 0.95 . ?
C85 H85A 0.98 . ?
C85 H85B 0.98 . ?
C85 H85C 0.98 . ?
C35 C36 1.501(4) . ?
C35 C37 1.547(4) . ?
C35 H35 1 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C35A C36A 1.459(15) . ?
C35A C37A 1.652(16) . ?
C35A H35A 1 . ?
C36A H36D 0.98 . ?
C36A H36E 0.98 . ?
C36A H36F 0.98 . ?
C37A H37D 0.98 . ?
C37A H37E 0.98 . ?
C37A H37F 0.98 . ?

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
C41 K1 C42 25.96(5) . . ?
C41 K1 C40 25.73(5) . . ?
C42 K1 C40 44.95(5) . . ?
C41 K1 C3 102.48(5) . . ?
C42 K1 C3 128.02(5) . . ?
C40 K1 C3 91.60(5) . . ?
C41 K1 C4 78.45(5) . . ?
C42 K1 C4 103.21(5) . . ?
C40 K1 C4 73.18(5) . . ?
C3 K1 C4 25.41(5) . . ?
C41 K1 C2 122.65(5) . . ?
C42 K1 C2 144.52(5) . . ?
C40 K1 C2 116.64(5) . . ?
C3 K1 C2 25.63(5) . . ?
C4 K1 C2 45.02(5) . . ?
C41 K1 C5 73.51(5) . . ?
C42 K1 C5 93.00(5) . . ?
C40 K1 C5 79.55(5) . . ?
C3 K1 C5 43.98(5) . . ?
C4 K1 C5 24.88(5) . . ?
C2 K1 C5 51.52(5) . . ?
C41 K1 C29 131.35(5) . . ?
C42 K1 C29 112.18(5) . . ?
C40 K1 C29 156.55(5) . . ?
C3 K1 C29 104.09(5) . . ?
C4 K1 C29 115.18(5) . . ?
C2 K1 C29 78.59(4) . . ?
C5 K1 C29 99.59(5) . . ?
C41 K1 C43 44.93(4) . . ?
C42 K1 C43 25.12(4) . . ?
C40 K1 C43 51.57(4) . . ?
C3 K1 C43 143.16(5) . . ?
C4 K1 C43 122.37(5) . . ?
C2 K1 C43 167.38(5) . . ?
C5 K1 C43 117.26(5) . . ?
C29 K1 C43 111.14(4) . . ?
C41 K1 C39 44.71(4) . . ?
C42 K1 C39 51.51(5) . . ?
C40 K1 C39 25.03(4) . . ?
C3 K1 C39 103.25(5) . . ?
C4 K1 C39 91.82(5) . . ?
C2 K1 C39 128.35(4) . . ?
C5 K1 C39 103.30(5) . . ?
C29 K1 C39 152.25(4) . . ?
C43 K1 C39 43.56(4) . . ?
C41 K1 C6 91.54(5) . . ?
C42 K1 C6 104.05(5) . . ?
C40 K1 C6 102.96(4) . . ?
C3 K1 C6 51.31(5) . . ?
C4 K1 C6 44.03(5) . . ?
C2 K1 C6 44.14(5) . . ?
C5 K1 C6 24.73(4) . . ?
C29 K1 C6 74.95(4) . . ?
C43 K1 C6 128.87(4) . . ?
C39 K1 C6 127.48(4) . . ?
C41 K1 C1 115.84(4) . . ?
C42 K1 C1 128.31(5) . . ?
C40 K1 C1 122.64(4) . . ?
C3 K1 C1 44.51(4) . . ?
C4 K1 C1 51.85(4) . . ?
C2 K1 C1 25.25(4) . . ?
C5 K1 C1 43.85(4) . . ?
C29 K1 C1 63.59(4) . . ?
C43 K1 C1 152.16(4) . . ?
C39 K1 C1 143.67(4) . . ?
C6 K1 C1 24.85(4) . . ?
C41 K1 H29A 118.4(5) . . ?
C42 K1 H29A 102.0(5) . . ?
C40 K1 H29A 144.1(5) . . ?
C3 K1 H29A 105.5(5) . . ?
C4 K1 H29A 110.5(5) . . ?
C2 K1 H29A 81.4(5) . . ?
C5 K1 H29A 91.1(5) . . ?
C29 K1 H29A 13.9(5) . . ?
C43 K1 H29A 106.2(5) . . ?
C39 K1 H29A 149.8(5) . . ?
C6 K1 H29A 67.3(5) . . ?
C1 K1 H29A 61.7(5) . . ?
C41 K1 H29B 143.8(4) . . ?
C42 K1 H29B 120.0(4) . . ?
C40 K1 H29B 162.4(4) . . ?
C3 K1 H29B 106.0(4) . . ?
C4 K1 H29B 123.8(4) . . ?
C2 K1 H29B 81.0(4) . . ?
C5 K1 H29B 113.7(4) . . ?
C29 K1 H29B 17.9(4) . . ?
C43 K1 H29B 110.8(4) . . ?
C39 K1 H29B 142.8(4) . . ?
C6 K1 H29B 89.1(4) . . ?
C1 K1 H29B 72.8(4) . . ?
H29A K1 H29B 31.5(6) . . ?
C41 K1 H66A 103.7(6) . . ?
C42 K1 H66A 96.1(6) . . ?
C40 K1 H66A 85.8(6) . . ?
C3 K1 H66A 109.5(6) . . ?
C4 K1 H66A 123.8(6) . . ?
C2 K1 H66A 114.3(6) . . ?
C5 K1 H66A 148.5(6) . . ?
C29 K1 H66A 104.6(6) . . ?
C43 K1 H66A 72.0(6) . . ?
C39 K1 H66A 61.2(6) . . ?
C6 K1 H66A 158.4(6) . . ?
C1 K1 H66A 135.5(6) . . ?
H29A K1 H66A 116.2(8) . . ?
H29B K1 H66A 87.4(7) . . ?
N4 K2 N8 129.37(6) . 1_565 ?
N4 K2 C36A 53.3(3) . . ?
N8 K2 C36A 107.8(3) 1_565 . ?
N4 K2 O3 107.52(5) . . ?
N8 K2 O3 122.61(5) 1_565 . ?
C36A K2 O3 112.1(3) . . ?
N4 K2 C71 152.97(6) . 1_565 ?
N8 K2 C71 63.29(5) 1_565 1_565 ?
C36A K2 C71 101.8(3) . 1_565 ?
O3 K2 C71 69.43(5) . 1_565 ?
N4 K2 C33 66.26(5) . . ?
N8 K2 C33 119.54(5) 1_565 . ?
C36A K2 C33 118.4(2) . . ?
O3 K2 C33 73.42(5) . . ?
C71 K2 C33 133.05(5) 1_565 . ?
N4 K2 C35A 28.3(3) . . ?
N8 K2 C35A 126.3(3) 1_565 . ?
C36A K2 C35A 26.2(3) . . ?
O3 K2 C35A 106.7(3) . . ?
C71 K2 C35A 125.2(3) 1_565 . ?
C33 K2 C35A 92.2(3) . . ?
N4 K2 C73 86.67(6) . 1_565 ?
N8 K2 C73 46.57(5) 1_565 1_565 ?
C36A K2 C73 98.7(3) . 1_565 ?
O3 K2 C73 148.82(7) . 1_565 ?
C71 K2 C73 109.86(5) 1_565 1_565 ?
C33 K2 C73 88.14(6) . 1_565 ?
C35A K2 C73 98.7(3) . 1_565 ?
N4 K2 C69 136.82(5) . 1_565 ?
N8 K2 C69 50.61(4) 1_565 1_565 ?
C36A K2 C69 84.2(2) . 1_565 ?
O3 K2 C69 94.47(4) . 1_565 ?
C71 K2 C69 26.62(4) 1_565 1_565 ?
C33 K2 C69 156.91(5) . 1_565 ?
C35A K2 C69 110.3(3) . 1_565 ?
C73 K2 C69 93.26(5) 1_565 1_565 ?
N4 K2 C72 112.58(6) . 1_565 ?
N8 K2 C72 24.50(4) 1_565 1_565 ?
C36A K2 C72 114.3(3) . 1_565 ?
O3 K2 C72 130.81(5) . 1_565 ?
C71 K2 C72 85.92(5) 1_565 1_565 ?
C33 K2 C72 97.71(5) . 1_565 ?
C35A K2 C72 122.1(3) . 1_565 ?
C73 K2 C72 25.92(5) 1_565 1_565 ?
C69 K2 C72 75.07(4) 1_565 1_565 ?
N4 K2 C35 24.26(5) . . ?
N8 K2 C35 118.26(6) 1_565 . ?
O3 K2 C35 117.05(6) . . ?
C71 K2 C35 131.76(6) 1_565 . ?
C33 K2 C35 90.52(5) . . ?
C73 K2 C35 87.34(8) 1_565 . ?
C69 K2 C35 112.56(5) 1_565 . ?
C72 K2 C35 111.19(7) 1_565 . ?
O1 Si1 N1 104.88(7) . . ?
O1 Si1 C13 108.42(8) . . ?
N1 Si1 C13 114.17(9) . . ?
O1 Si1 C14 109.46(9) . . ?
N1 Si1 C14 115.10(8) . . ?
C13 Si1 C14 104.68(11) . . ?
O1 Si2 N2 105.56(7) . . ?
O1 Si2 C15 105.00(9) . . ?
N2 Si2 C15 117.34(9) . . ?
O1 Si2 C16 108.44(9) . . ?
N2 Si2 C16 113.79(9) . . ?
C15 Si2 C16 106.11(11) . . ?
O2 Si3 N5 104.43(7) . . ?
O2 Si3 C51 109.43(8) . . ?
N5 Si3 C51 116.01(8) . . ?
O2 Si3 C50 107.56(7) . . ?
N5 Si3 C50 115.00(8) . . ?
C51 Si3 C50 104.16(9) . . ?
O2 Si4 N6 105.69(7) . . ?
O2 Si4 C52 104.81(8) . . ?
N6 Si4 C52 116.33(8) . . ?
O2 Si4 C53 107.44(8) . . ?
N6 Si4 C53 115.48(8) . . ?
C52 Si4 C53 106.26(9) . . ?
N2 Al1 N1 109.91(6) . . ?
N2 Al1 N3 111.33(7) . . ?
N1 Al1 N3 118.67(6) . . ?
N2 Al1 C29 120.02(7) . . ?
N1 Al1 C29 109.08(7) . . ?
N3 Al1 C29 86.64(7) . . ?
N6 Al2 N5 109.75(6) . . ?
N6 Al2 N7 113.44(6) . . ?
N5 Al2 N7 116.87(6) . . ?
N6 Al2 C66 120.37(7) . . ?
N5 Al2 C66 107.20(7) . . ?
N7 Al2 C66 88.02(7) . . ?
Si1 O1 Si2 134.49(8) . . ?
Si3 O2 Si4 134.82(8) . . ?
C77 O3 C75 110.8(2) . . ?
C77 O3 K2 121.95(14) . . ?
C75 O3 K2 124.23(15) . . ?
C1 N1 Si1 115.86(11) . . ?
C1 N1 Al1 125.38(11) . . ?
Si1 N1 Al1 118.71(8) . . ?
C17 N2 Si2 116.48(12) . . ?
C17 N2 Al1 124.96(12) . . ?
Si2 N2 Al1 118.48(8) . . ?
C31 N3 C32 115.01(14) . . ?
C31 N3 Al1 111.90(11) . . ?
C32 N3 Al1 131.40(12) . . ?
C31 N4 C35 117.13(18) . . ?
C31 N4 C35A 117.2(5) . . ?
C31 N4 K2 136.09(14) . . ?
C35 N4 K2 104.58(13) . . ?
C35A N4 K2 94.0(5) . . ?
C38 N5 Si3 117.59(11) . . ?
C38 N5 Al2 123.89(11) . . ?
Si3 N5 Al2 118.49(8) . . ?
C54 N6 Si4 117.53(11) . . ?
C54 N6 Al2 124.34(11) . . ?
Si4 N6 Al2 118.11(8) . . ?
C68 N7 C69 115.01(14) . . ?
C68 N7 Al2 113.08(11) . . ?
C69 N7 Al2 131.51(11) . . ?
C68 N8 C72 118.02(16) . . ?
C68 N8 K2 138.45(12) . 1_545 ?
C72 N8 K2 103.53(11) . 1_545 ?
C6 C1 C2 117.60(15) . . ?
C6 C1 N1 121.50(15) . . ?
C2 C1 N1 120.87(15) . . ?
C6 C1 K1 76.75(9) . . ?
C2 C1 K1 72.19(9) . . ?
N1 C1 K1 122.79(10) . . ?
C3 C2 C1 119.82(17) . . ?
C3 C2 C7 117.27(16) . . ?
C1 C2 C7 122.77(15) . . ?
C3 C2 K1 74.76(10) . . ?
C1 C2 K1 82.57(10) . . ?
C7 C2 K1 109.03(11) . . ?
C4 C3 C2 121.84(18) . . ?
C4 C3 K1 79.48(11) . . ?
C2 C3 K1 79.62(10) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
K1 C3 H3 111.9 . . ?
C5 C4 C3 118.60(17) . . ?
C5 C4 K1 79.54(11) . . ?
C3 C4 K1 75.11(11) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
K1 C4 H4 115.4 . . ?
C4 C5 C6 121.89(18) . . ?
C4 C5 K1 75.58(11) . . ?
C6 C5 K1 80.40(10) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
K1 C5 H5 115.3 . . ?
C5 C6 C1 120.11(17) . . ?
C5 C6 C10 117.65(17) . . ?
C1 C6 C10 122.23(16) . . ?
C5 C6 K1 74.87(10) . . ?
C1 C6 K1 78.41(9) . . ?
C10 C6 K1 116.86(11) . . ?
C2 C7 C9 108.68(15) . . ?
C2 C7 C8 114.03(16) . . ?
C9 C7 C8 108.43(16) . . ?
C2 C7 H7 108.5 . . ?
C9 C7 H7 108.5 . . ?
C8 C7 H7 108.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 110.85(16) . . ?
C6 C10 C12 112.54(18) . . ?
C11 C10 C12 109.59(17) . . ?
C6 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 117.59(16) . . ?
C18 C17 N2 121.09(15) . . ?
C22 C17 N2 121.29(16) . . ?
C19 C18 C17 120.00(17) . . ?
C19 C18 C23 115.68(17) . . ?
C17 C18 C23 124.27(16) . . ?
C20 C19 C18 121.68(19) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C19 C20 C21 118.92(19) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C20 C21 C22 121.76(19) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C17 119.99(18) . . ?
C21 C22 C26 116.72(17) . . ?
C17 C22 C26 123.15(16) . . ?
C18 C23 C24 112.45(16) . . ?
C18 C23 C25 109.27(15) . . ?
C24 C23 C25 109.52(16) . . ?
C18 C23 H23 108.5 . . ?
C24 C23 H23 108.5 . . ?
C25 C23 H23 108.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C28 109.28(18) . . ?
C22 C26 C27 113.80(18) . . ?
C28 C26 C27 109.15(18) . . ?
C22 C26 H26 108.2 . . ?
C28 C26 H26 108.2 . . ?
C27 C26 H26 108.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Al1 101.11(12) . . ?
C30 C29 K1 132.47(12) . . ?
Al1 C29 K1 118.45(7) . . ?
C30 C29 H29A 107.4(14) . . ?
Al1 C29 H29A 105.7(14) . . ?
K1 C29 H29A 39.8(13) . . ?
C30 C29 H29B 111.4(13) . . ?
Al1 C29 H29B 121.3(13) . . ?
K1 C29 H29B 70.6(13) . . ?
H29A C29 H29B 108.9(18) . . ?
C29 C30 C31 110.44(15) . . ?
C29 C30 H30A 109.2(17) . . ?
C31 C30 H30A 108.1(17) . . ?
C29 C30 H30B 110.7(15) . . ?
C31 C30 H30B 109.0(15) . . ?
H30A C30 H30B 109(2) . . ?
N4 C31 N3 123.04(17) . . ?
N4 C31 C30 123.75(17) . . ?
N3 C31 C30 113.15(15) . . ?
N3 C32 C34 112.70(15) . . ?
N3 C32 C33 112.53(16) . . ?
C34 C32 C33 108.05(16) . . ?
N3 C32 H32 107.8 . . ?
C34 C32 H32 107.8 . . ?
C33 C32 H32 107.8 . . ?
C32 C33 K2 97.88(12) . . ?
C32 C33 H33A 109.5 . . ?
K2 C33 H33A 69.4 . . ?
C32 C33 H33B 109.5 . . ?
K2 C33 H33B 48.9 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
K2 C33 H33C 150.6 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C39 C38 C43 117.50(15) . . ?
C39 C38 N5 121.62(15) . . ?
C43 C38 N5 120.86(15) . . ?
C39 C38 K1 72.32(9) . . ?
C43 C38 K1 72.15(9) . . ?
N5 C38 K1 127.03(10) . . ?
C40 C39 C38 120.27(16) . . ?
C40 C39 C44 117.75(15) . . ?
C38 C39 C44 121.98(15) . . ?
C40 C39 K1 71.02(10) . . ?
C38 C39 K1 83.30(10) . . ?
C44 C39 K1 115.56(11) . . ?
C41 C40 C39 121.72(16) . . ?
C41 C40 K1 75.30(10) . . ?
C39 C40 K1 83.94(10) . . ?
C41 C40 H40 119.1 . . ?
C39 C40 H40 119.1 . . ?
K1 C40 H40 111.6 . . ?
C40 C41 C42 118.69(16) . . ?
C40 C41 K1 78.97(10) . . ?
C42 C41 K1 78.51(10) . . ?
C40 C41 H41 120.7 . . ?
C42 C41 H41 120.7 . . ?
K1 C41 H41 112.5 . . ?
C41 C42 C43 121.63(16) . . ?
C41 C42 K1 75.54(10) . . ?
C43 C42 K1 84.08(10) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 H42 119.2 . . ?
K1 C42 H42 111.2 . . ?
C42 C43 C38 119.92(16) . . ?
C42 C43 C47 117.19(15) . . ?
C38 C43 C47 122.76(15) . . ?
C42 C43 K1 70.81(10) . . ?
C38 C43 K1 83.40(9) . . ?
C47 C43 K1 112.43(10) . . ?
C39 C44 C46 111.19(15) . . ?
C39 C44 C45 111.64(15) . . ?
C46 C44 C45 109.91(15) . . ?
C39 C44 H44 108 . . ?
C46 C44 H44 108 . . ?
C45 C44 H44 108 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 C48 108.93(14) . . ?
C43 C47 C49 113.69(15) . . ?
C48 C47 C49 108.80(15) . . ?
C43 C47 H47 108.4 . . ?
C48 C47 H47 108.4 . . ?
C49 C47 H47 108.4 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si3 C50 H50A 109.5 . . ?
Si3 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si3 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si3 C51 H51A 109.5 . . ?
Si3 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si3 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si4 C52 H52A 109.5 . . ?
Si4 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si4 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si4 C53 H53A 109.5 . . ?
Si4 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si4 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C59 117.59(16) . . ?
C55 C54 N6 121.40(15) . . ?
C59 C54 N6 120.98(15) . . ?
C56 C55 C54 119.88(17) . . ?
C56 C55 C60 116.17(16) . . ?
C54 C55 C60 123.90(15) . . ?
C57 C56 C55 121.89(18) . . ?
C57 C56 H56 119.1 . . ?
C55 C56 H56 119.1 . . ?
C58 C57 C56 118.67(18) . . ?
C58 C57 H57 120.7 . . ?
C56 C57 H57 120.7 . . ?
C57 C58 C59 121.76(18) . . ?
C57 C58 H58 119.1 . . ?
C59 C58 H58 119.1 . . ?
C58 C59 C54 120.00(17) . . ?
C58 C59 C63 117.06(17) . . ?
C54 C59 C63 122.86(16) . . ?
C55 C60 C61 112.16(16) . . ?
C55 C60 C62 109.46(15) . . ?
C61 C60 C62 109.05(17) . . ?
C55 C60 H60 108.7 . . ?
C61 C60 H60 108.7 . . ?
C62 C60 H60 108.7 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C59 C63 C65 110.3(2) . . ?
C59 C63 C64 113.51(18) . . ?
C65 C63 C64 108.93(19) . . ?
C59 C63 H63 108 . . ?
C65 C63 H63 108 . . ?
C64 C63 H63 108 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 Al2 103.86(11) . . ?
C67 C66 K1 120.73(11) . . ?
Al2 C66 K1 121.91(7) . . ?
C67 C66 H66A 109.3(15) . . ?
Al2 C66 H66A 102.8(15) . . ?
K1 C66 H66A 31.1(15) . . ?
C67 C66 H66B 111.7(14) . . ?
Al2 C66 H66B 122.1(14) . . ?
K1 C66 H66B 75.3(14) . . ?
H66A C66 H66B 106(2) . . ?
C66 C67 C68 112.30(14) . . ?
C66 C67 H67A 114.0(14) . . ?
C68 C67 H67A 111.3(14) . . ?
C66 C67 H67B 108.2(14) . . ?
C68 C67 H67B 109.6(14) . . ?
H67A C67 H67B 100.7(19) . . ?
N8 C68 N7 122.90(16) . . ?
N8 C68 C67 123.56(16) . . ?
N7 C68 C67 113.49(14) . . ?
N7 C69 C70 113.03(14) . . ?
N7 C69 C71 112.55(14) . . ?
C70 C69 C71 107.64(15) . . ?
N7 C69 K2 112.73(10) . 1_545 ?
C70 C69 K2 132.14(11) . 1_545 ?
C71 C69 K2 65.89(10) . 1_545 ?
N7 C69 H69 107.8 . . ?
C70 C69 H69 107.8 . . ?
C71 C69 H69 107.8 . . ?
K2 C69 H69 43.8 1_545 . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N8 C72 C74 109.64(19) . . ?
N8 C72 C73 110.08(18) . . ?
C74 C72 C73 111.3(2) . . ?
N8 C72 K2 51.97(9) . 1_545 ?
C74 C72 K2 93.36(15) . 1_545 ?
C73 C72 K2 71.44(12) . 1_545 ?
N8 C72 H72 108.6 . . ?
C74 C72 H72 108.6 . . ?
C73 C72 H72 108.6 . . ?
K2 C72 H72 155.6 1_545 . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O3 C75 C76 110.5(2) . . ?
O3 C75 H75A 109.5 . . ?
C76 C75 H75A 109.5 . . ?
O3 C75 H75B 109.5 . . ?
C76 C75 H75B 109.5 . . ?
H75A C75 H75B 108.1 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O3 C77 C78 109.2(2) . . ?
O3 C77 H77A 109.8 . . ?
C78 C77 H77A 109.8 . . ?
O3 C77 H77B 109.8 . . ?
C78 C77 H77B 109.8 . . ?
H77A C77 H77B 108.3 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 C84 117.4(3) . . ?
C80 C79 C85 122.1(3) . . ?
C84 C79 C85 120.5(3) . . ?
C79 C80 C81 121.1(3) . . ?
C79 C80 H80 119.4 . . ?
C81 C80 H80 119.4 . . ?
C82 C81 C80 121.4(4) . . ?
C82 C81 H81 119.3 . . ?
C80 C81 H81 119.3 . . ?
C81 C82 C83 117.7(4) . . ?
C81 C82 H82 121.2 . . ?
C83 C82 H82 121.2 . . ?
C84 C83 C82 120.7(4) . . ?
C84 C83 H83 119.6 . . ?
C82 C83 H83 119.6 . . ?
C83 C84 C79 121.6(3) . . ?
C83 C84 H84 119.2 . . ?
C79 C84 H84 119.2 . . ?
C79 C85 H85A 109.5 . . ?
C79 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C79 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N4 C35 C36 111.3(3) . . ?
N4 C35 C37 109.9(2) . . ?
C36 C35 C37 110.6(2) . . ?
N4 C35 K2 51.16(11) . . ?
C36 C35 K2 82.54(18) . . ?
C37 C35 K2 82.75(16) . . ?
N4 C35 H35 108.3 . . ?
C36 C35 H35 108.3 . . ?
C37 C35 H35 108.3 . . ?
K2 C35 H35 159.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36A C35A N4 114.4(12) . . ?
C36A C35A C37A 98.5(12) . . ?
N4 C35A C37A 91.2(11) . . ?
C36A C35A K2 60.2(8) . . ?
N4 C35A K2 57.7(5) . . ?
C37A C35A K2 116.5(10) . . ?
C36A C35A H35A 116.2 . . ?
N4 C35A H35A 116.2 . . ?
C37A C35A H35A 116.2 . . ?
K2 C35A H35A 127 . . ?
C35A C36A K2 93.6(9) . . ?
C35A C36A H36D 109.5 . . ?
K2 C36A H36D 148.8 . . ?
C35A C36A H36E 109.5 . . ?
K2 C36A H36E 80.6 . . ?
H36D C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
K2 C36A H36F 40.9 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
C35A C37A H37D 109.5 . . ?
C35A C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
C35A C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?


