#------------------------------------------------------------------------------
#$Date: 2022-04-12 00:55:48 +0300 (Tue, 12 Apr 2022) $
#$Revision: 274451 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/99/7129956.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7129956
loop_
_publ_author_name
'Evans, Matthew J.'
'Gardiner, Michael'
'Anker, Mathew David'
'Coles, Martyn P.'
_publ_section_title
;
 Extending Chain Growth Beyond C1 → C4 in CO Homologation:
 Aluminyl Promoted Formation of the [C5O5]5-- Ligand
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC01554D
_journal_year                    2022
_chemical_formula_moiety
'C72 H124 Al2 K2 N8 O6 Si3.826, 0.288(Si1), 2(C6 H14)'
_chemical_formula_sum            'C84 H152 Al2 K2 N8 O6 Si4'
_chemical_formula_weight         1614.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-03-17 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                115.548(6)
_cell_angle_beta                 108.416(5)
_cell_angle_gamma                97.403(4)
_cell_formula_units_Z            4
_cell_length_a                   19.3051(7)
_cell_length_b                   24.5006(10)
_cell_length_c                   24.9778(13)
_cell_measurement_reflns_used    14960
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.0210
_cell_measurement_theta_min      4.2400
_cell_volume                     9616.0(11)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0856
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  18.00   1.00    6.00    --  -37.38  57.00 -60.00   72
  2  ω    -60.00   8.00   1.00    6.00    --  -37.38  77.00 120.00   68
  3  ω    -65.00  17.00   1.00    6.00    --  -37.38  19.00 150.00   82
  4  ω    -82.00 -21.00   1.00    6.00    --  -37.38 125.00 150.00   61
  5  ω    -86.00 -34.00   1.00    6.00    --  -37.38 125.00 -60.00   52
  6  ω   -102.00  26.00   1.00    6.00    --  -37.38   0.00 -90.00  128
  7  ω     46.00  87.00   1.00    6.00    --   37.38-125.00-180.00   41
  8  ω      9.00  61.00   1.00    6.00    --   37.38 -99.00  30.00   52
  9  ω     66.00  91.00   1.00    6.00    --   37.38-125.00  30.00   25
 10  ω     81.00 109.00   1.00   23.00    --  111.00-111.00 150.00   28
 11  ω     42.00 107.00   1.00   23.00    --  111.00-111.00 120.00   65
 12  ω     83.00 115.00   1.00   23.00    --  111.00 -45.00 150.00   32
 13  ω     43.00 130.00   1.00   23.00    --  111.00 -30.00 -90.00   87
 14  ω     68.00 109.00   1.00   23.00    --  111.00-111.00-180.00   41
 15  ω     93.00 120.00   1.00   23.00    --  111.00  30.00-120.00   27
 16  ω     70.00 100.00   1.00   23.00    --  111.00 -15.00-150.00   30
 17  ω     45.00  78.00   1.00   23.00    --  111.00 -45.00 150.00   33
 18  ω     69.00 121.00   1.00   23.00    --  111.00 -61.00 150.00   52
 19  ω    136.00 178.00   1.00   23.00    --  111.00  45.00 -30.00   42
 20  ω     74.00 103.00   1.00   23.00    --  111.00-111.00 -30.00   29
 21  ω     81.00 109.00   1.00   23.00    --  111.00-111.00  30.00   28
 22  ω     96.00 141.00   1.00   23.00    --  111.00  45.00 -90.00   45
 23  ω    149.00 176.00   1.00   23.00    --  111.00  45.00 -90.00   27
 24  ω    123.00 165.00   1.00   23.00    --  111.00 111.00-180.00   42
 25  ω     70.00 109.00   1.00   23.00    --  111.00-111.00   0.00   39
 26  ω     47.00  72.00   1.00   23.00    --  111.00-111.00 150.00   25
 27  ω     62.00 118.00   1.00   23.00    --  111.00 -30.00  60.00   56
 28  ω     56.00 106.00   1.00   23.00    --  111.00 -94.00 -30.00   50
 29  ω    127.00 158.00   1.00   23.00    --  111.00 111.00 -30.00   31
 30  ω     82.00 109.00   1.00   23.00    --  111.00-111.00-120.00   27
 31  ω    106.00 131.00   1.00   23.00    --  111.00 -77.00 -30.00   25
 32  ω    149.00 177.00   1.00   23.00    --  111.00  77.00-150.00   28
 33  ω     83.00 108.00   1.00   23.00    --  111.00-111.00  90.00   25
 34  ω    108.00 135.00   1.00   23.00    --  111.00 -77.00 120.00   27
 35  ω    153.00 178.00   1.00   23.00    --  111.00  61.00-120.00   25
 36  ω     83.00 109.00   1.00   23.00    --  111.00-111.00 -60.00   26
 37  ω    114.00 141.00   1.00   23.00    --  111.00  61.00-120.00   27
 38  ω     45.00  76.00   1.00   23.00    --  111.00 -94.00 150.00   31
 39  ω     71.00  98.00   1.00   23.00    --  111.00 -61.00-120.00   27
 40  ω     66.00  91.00   1.00   23.00    --  111.00 178.00  30.00   25
 41  ω    105.00 132.00   1.00   23.00    --  111.00 178.00  30.00   27
 42  ω     62.00 124.00   1.00   23.00    --  111.00 -61.00 -60.00   62
 43  ω     77.00 103.00   1.00   23.00    --  111.00 178.00 150.00   26
 44  ω     60.00 109.00   1.00   23.00    --  111.00-111.00-150.00   49
 45  ω     63.00 109.00   1.00   23.00    --  111.00-111.00 -90.00   46
 46  ω    113.00 140.00   1.00   23.00    --  111.00 111.00-150.00   27
 47  ω     45.00  77.00   1.00   23.00    --  111.00-111.00 -60.00   32
 48  ω    134.00 166.00   1.00   23.00    --  111.00  45.00   0.00   32
 49  ω     44.00  73.00   1.00   23.00    --  111.00 -45.00 -90.00   29
 50  ω     98.00 125.00   1.00   23.00    --  111.00 -45.00 -90.00   27
 51  ω    153.00 178.00   1.00   23.00    --  111.00  45.00 -60.00   25
 52  ω     97.00 176.00   1.00   23.00    --  111.00  45.00-120.00   79
 53  ω    101.00 144.00   1.00   23.00    --  111.00  45.00  60.00   43
 54  ω    145.00 172.00   1.00   23.00    --  111.00  30.00 -60.00   27
 55  ω    134.00 176.00   1.00   23.00    --  111.00  77.00  60.00   42
 56  ω    124.00 151.00   1.00   23.00    --  111.00 111.00 -60.00   27
 57  ω     65.00  92.00   1.00   23.00    --  111.00 -77.00 -90.00   27
 58  ω    104.00 131.00   1.00   23.00    --  111.00 -77.00 -90.00   27
 59  ω     68.00  95.00   1.00   23.00    --  111.00 -94.00 -90.00   27
 60  ω     70.00  97.00   1.00   23.00    --  111.00 -94.00  60.00   27
 61  ω     44.00  69.00   1.00   23.00    --  111.00 -94.00  90.00   25
 62  ω    108.00 147.00   1.00   23.00    --  111.00 111.00-120.00   39
 63  ω     94.00 124.00   1.00   23.00    --  111.00  45.00 -60.00   30
 64  ω     83.00 108.00   1.00   23.00    --  111.00-111.00  60.00   25
 65  ω     51.00  76.00   1.00   23.00    --  111.00 -45.00   0.00   25
 66  ω     66.00  93.00   1.00   23.00    --  111.00 -61.00-180.00   27
 67  ω     92.00 120.00   1.00   23.00    --  111.00 -45.00  60.00   28
 68  ω    127.00 152.00   1.00   23.00    --  111.00  30.00 -30.00   25
 69  ω     94.00 172.00   1.00   23.00    --  111.00  30.00  30.00   78
 70  ω    117.00 144.00   1.00   23.00    --  111.00 -15.00-150.00   27
 71  ω    101.00 131.00   1.00   23.00    --  111.00 -83.00 150.10   30
 72  ω     55.00  80.00   1.00   23.00    --  111.00 -83.00 150.10   25
;
_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      0.0167653000
_diffrn_orient_matrix_UB_12      0.0615672000
_diffrn_orient_matrix_UB_13      0.0633148000
_diffrn_orient_matrix_UB_21      -0.0855103000
_diffrn_orient_matrix_UB_22      -0.0178273000
_diffrn_orient_matrix_UB_23      -0.0130367000
_diffrn_orient_matrix_UB_31      0.0152615000
_diffrn_orient_matrix_UB_32      -0.0355705000
_diffrn_orient_matrix_UB_33      0.0383508000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            114242
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         3.639
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.913
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92705
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_description       plate
_exptl_crystal_F_000             3520
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.111
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1937
_refine_ls_number_reflns         35070
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0935
_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)+(0.1654P)²+9.8363P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2444
_refine_ls_wR_factor_ref         0.2916
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23048
_reflns_number_total             35070
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc01554d2.cif
_cod_data_source_block           compound-3
_cod_original_cell_volume        9616.1(9)
_cod_database_code               7129956
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C42 H74 Al2 K2 N8 O6 Si4'
_chemical_oxdiff_usercomment     'bifringent yellow-red crystals'
_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.
;
_reflns_odcompleteness_completeness 96.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9296(8)
 0.0704(8)
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
 C14S-C13S = C17S-C18S = C16S-C17S = C14S-C15S = C15S-C15S_$1
 1.5 with sigma of 0.01
 C12S-C11S = C11S-C10S = C10S-C9S = C9S-C8S = C8S-C7S
 1.5 with sigma of 0.01
 C18S-C18S_$2
 1.5 with sigma of 0.01
 C12S-C10S = C11S-C9S
 2.6 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C7S) \\sim Ueq, Uanis(C11S) \\sim Ueq, Uanis(C12S) \\sim Ueq, Uanis(C10S)
\\sim Ueq, Uanis(C9S) \\sim Ueq, Uanis(C8S) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(C14S) \\sim Ueq, Uanis(C15S) \\sim Ueq, Uanis(C13S) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(C17S) \\sim Ueq, Uanis(C18S) \\sim Ueq, Uanis(C16S) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
5. Others
 Sof(Si6C)=Sof(Si5C)=1-FVAR(1)
 Sof(Si2C)=Sof(Si28)=FVAR(1)
 Sof(Si8C)=Sof(Si7C)=1-FVAR(2)
 Sof(Si3C)=Sof(Si4C)=FVAR(2)
 Sof(Si3A)=Sof(Si4A)=1-FVAR(3)
 Sof(Si1A)=Sof(Si2A)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C9A(H9A), C12A(H12D), C25A(H25A), C28A(H28D), C9B(H9B), C12B(H12E),
 C25B(H25B), C28B(H28E), C11C(H11C), C14C(H14C), C27C(H27C), C30C(H30C),
 C39C(H39C), C42C(H42C), C51C(H51C), C54C(H54C)
6.b Secondary CH2 refined with riding coordinates:
 C33A(H33A,H33B), C34A(H34A,H34B), C33B(H33C,H33D), C34B(H34C,H34D), C63C(H63A,
 H63B), C64C(H64A,H64B), C69C(H69A,H69B), C70C(H70A,H70B), C2S(H2SA,H2SB),
 C3S(H3SA,H3SB), C4S(H4SA,H4SB), C5S(H5SA,H5SB), C04N(H04A,H04B), C04Z(H04C,
 H04D), C8S(H8SA,H8SB), C9S(H9SA,H9SB), C10S(H10G,H10H), C11S(H11H,H11I),
 C14S(H14H,H14I), C15S(H15J,H15K), C17S(H17J,H17K), C18S(H18J,H18K), C19S(H19D,
 H19E), C20S(H20D,H20E)
6.c Aromatic/amide H refined with riding coordinates:
 C5A(H5A), C6A(H6A), C7A(H7A), C21A(H21A), C22A(H22A), C23A(H23A), C5B(H5B),
 C6B(H6B), C7B(H7B), C21B(H21B), C22B(H22B), C23B(H23B), C7C(H7C), C8C(H8C),
 C9C(H9C), C23C(H23C), C24C(H24C), C25C(H25C), C35C(H35C), C36C(H36C),
 C37C(H37C), C47C(H47C), C48C(H48C), C49C(H49C)
6.d Idealised Me refined with riding coordinates:
 C10A(H10A,H10B,H10C), C11A(H11A,H11B,H11D), C13A(H13D,H13E,H13F), C14A(H14A,
 H14B,H14D), C15A(H15D,H15E,H15F), C18A(H18D,H18E,H18F), C26A(H26A,H26B,H26C),
 C27A(H27A,H27B,H27D), C29A(H29D,H29E,H29F), C30A(H30A,H30B,H30D), C31A(H31D,
 H31E,H31F), C32A(H32D,H32E,H32F), C35A(H35A,H35B,H35D), C36A(H36A,H36B,H36D),
 C16A(H16D,H16E,H16F), C17A(H17D,H17E,H17F), C10B(H10D,H10E,H10F), C11B(H11E,
 H11F,H11G), C13B(H13G,H13H,H13I), C14B(H14E,H14F,H14G), C15B(H15G,H15H,H15I),
 C16B(H16G,H16H,H16I), C17B(H17G,H17H,H17I), C18B(H18G,H18H,H18I), C26B(H26D,
 H26E,H26F), C27B(H27E,H27F,H27G), C29B(H29G,H29H,H29I), C30B(H30E,H30F,H30G),
 C31B(H31G,H31H,H31I), C32B(H32G,H32H,H32I), C35B(H35E,H35F,H35G), C36B(H36E,
 H36F,H36G), C12C(H12A,H12B,H12C), C13C(H13A,H13B,H13C), C15C(H15A,H15B,H15C),
 C16C(H16A,H16B,H16C), C18C(H18A,H18B,H18C), C28C(H28A,H28B,H28C), C29C(H29A,
 H29B,H29C), C31C(H31A,H31B,H31C), C32C(H32A,H32B,H32C), C40C(H40A,H40B,H40C),
 C41C(H41A,H41B,H41C), C43C(H43A,H43B,H43C), C44C(H44A,H44B,H44C), C52C(H52A,
 H52B,H52C), C53C(H53A,H53B,H53C), C55C(H55A,H55B,H55C), C56C(H56A,H56B,H56C),
 C58C(H58A,H58B,H58C), C61C(H61A,H61B,H61C), C62C(H62A,H62B,H62C), C65C(H65A,
 H65B,H65C), C66C(H66A,H66B,H66C), C67C(H67A,H67B,H67C), C68C(H68A,H68B,H68C),
 C71C(H71A,H71B,H71C), C72C(H72A,H72B,H72C), C17C(H17A,H17B,H17C), C19C(H19A,
 H19B,H19C), C20C(H20A,H20B,H20C), C57C(H57A,H57B,H57C), C59C(H59A,H59B,H59C),
 C60C(H60A,H60B,H60C), C1S(H1SA,H1SB,H1SC), C6S(H6SA,H6SB,H6SC), C05L(H05A,H05B,
 H05C), C7S(H7SA,H7SB,H7SC), C12S(H12F,H12G,H12H), C13S(H13J,H13K,H13L),
 C16S(H16J,H16K,H16L), C21S(H21C,H21D,H21E)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1A K 0.10293(8) 1.18954(5) 1.12615(6) 0.0511(3) Uani 1 1 d . . . A 1
Al1A Al 0.08610(7) 1.03955(6) 0.95266(6) 0.0269(3) Uani 1 1 d . . . A 1
O1A O 0.0188(2) 1.09909(16) 1.12809(16) 0.0385(7) Uani 1 1 d . . . A 1
O2A O 0.07234(18) 1.07321(14) 1.02821(15) 0.0313(6) Uani 1 1 d . . . A 1
N3A N 0.1410(4) 1.3242(3) 1.1859(3) 0.0745(17) Uani 1 1 d . . . A 1
N4A N 0.1436(4) 1.2589(3) 1.2632(3) 0.0710(16) Uani 1 1 d . . . A 1
C1A C -0.0082(2) 1.0445(2) 1.0792(2) 0.0269(8) Uani 1 1 d . . . A 1
C2A C 0.0183(2) 1.0301(2) 1.0263(2) 0.0276(8) Uani 1 1 d . . . A 1
C3A C 0.2283(3) 1.0154(2) 0.9992(2) 0.0343(9) Uani 1 1 d . . . A 1
C4A C 0.2341(3) 0.9540(3) 0.9637(3) 0.0403(11) Uani 1 1 d . . . A 1
C5A C 0.2751(3) 0.9274(3) 0.9973(3) 0.0499(13) Uani 1 1 d . . . A 1
H5A H 0.277885 0.886887 0.973874 0.060 Uiso 1 1 calc R U . A 1
C6A C 0.3116(3) 0.9596(3) 1.0645(3) 0.0560(15) Uani 1 1 d . . . A 1
H6A H 0.339764 0.941575 1.086086 0.067 Uiso 1 1 calc R U . A 1
C7A C 0.3057(3) 1.0190(3) 1.0989(3) 0.0525(13) Uani 1 1 d . . . A 1
H7A H 0.329272 1.040517 1.144215 0.063 Uiso 1 1 calc R U . A 1
C8A C 0.2653(3) 1.0476(3) 1.0677(3) 0.0421(11) Uani 1 1 d . . . A 1
C9A C 0.1982(3) 0.9153(3) 0.8899(3) 0.0460(12) Uani 1 1 d . . . A 1
H9A H 0.172805 0.940468 0.873431 0.055 Uiso 1 1 calc R U . A 1
C10A C 0.2597(4) 0.9021(4) 0.8639(3) 0.0643(17) Uani 1 1 d . . . A 1
H10A H 0.280107 0.872231 0.873720 0.097 Uiso 1 1 calc R U . A 1
H10B H 0.300239 0.941110 0.884051 0.097 Uiso 1 1 calc R U . A 1
H10C H 0.237278 0.884815 0.817477 0.097 Uiso 1 1 calc R U . A 1
C11A C 0.1377(4) 0.8525(3) 0.8634(3) 0.0571(14) Uani 1 1 d . . . A 1
H11A H 0.096481 0.861094 0.876066 0.086 Uiso 1 1 calc R U . A 1
H11B H 0.160578 0.827883 0.880891 0.086 Uiso 1 1 calc R U . A 1
H11D H 0.118008 0.828994 0.816702 0.086 Uiso 1 1 calc R U . A 1
C12A C 0.2652(4) 1.1147(3) 1.1105(3) 0.0551(14) Uani 1 1 d . . . A 1
H12D H 0.234154 1.128591 1.082433 0.066 Uiso 1 1 calc R U . A 1
C13A C 0.3466(5) 1.1618(4) 1.1501(4) 0.091(3) Uani 1 1 d . . . A 1
H13D H 0.344398 1.203903 1.174288 0.136 Uiso 1 1 calc R U . A 1
H13E H 0.369841 1.160885 1.121049 0.136 Uiso 1 1 calc R U . A 1
H13F H 0.376703 1.150114 1.179758 0.136 Uiso 1 1 calc R U . A 1
C14A C 0.2293(4) 1.1145(4) 1.1576(3) 0.0653(17) Uani 1 1 d . . . A 1
H14A H 0.229024 1.156681 1.184121 0.098 Uiso 1 1 calc R U . A 1
H14B H 0.258869 1.100379 1.184970 0.098 Uiso 1 1 calc R U . A 1
H14D H 0.177542 1.086166 1.132854 0.098 Uiso 1 1 calc R U . A 1
C15A C 0.2206(7) 1.0297(5) 0.8487(5) 0.100(4) Uani 1 1 d . . . A 1
H15D H 0.170164 0.999178 0.823671 0.150 Uiso 1 1 calc R U . A 1
H15E H 0.258394 1.007788 0.848252 0.150 Uiso 1 1 calc R U . A 1
H15F H 0.226487 1.055984 0.829959 0.150 Uiso 1 1 calc R U . A 1
C18A C 0.1403(4) 1.2201(3) 1.0069(4) 0.0663(19) Uani 1 1 d . . . A 1
H18D H 0.160794 1.209619 1.040373 0.099 Uiso 1 1 calc R U . A 1
H18E H 0.094644 1.231248 1.007981 0.099 Uiso 1 1 calc R U . A 1
H18F H 0.177635 1.255376 1.014278 0.099 Uiso 1 1 calc R U . A 1
C19A C -0.0272(3) 1.0578(2) 0.8653(2) 0.0379(10) Uani 1 1 d . . . A 1
C20A C -0.0813(3) 1.0803(3) 0.8884(3) 0.0482(13) Uani 1 1 d . . . A 1
C21A C -0.1597(4) 1.0502(4) 0.8464(4) 0.073(2) Uani 1 1 d . . . A 1
H21A H -0.196102 1.064259 0.861158 0.088 Uiso 1 1 calc R U . A 1
C22A C -0.1836(5) 1.0008(5) 0.7843(5) 0.092(3) Uani 1 1 d . . . A 1
H22A H -0.235737 0.980424 0.757942 0.111 Uiso 1 1 calc R U . A 1
C23A C -0.1309(5) 0.9813(4) 0.7611(4) 0.084(3) Uani 1 1 d . . . A 1
H23A H -0.148073 0.948709 0.718144 0.101 Uiso 1 1 calc R U . A 1
C24A C -0.0514(5) 1.0087(3) 0.7998(3) 0.0648(19) Uani 1 1 d . . . A 1
C25A C -0.0581(3) 1.1354(3) 0.9551(3) 0.0515(14) Uani 1 1 d . . . A 1
H25A H -0.003282 1.144251 0.979852 0.062 Uiso 1 1 calc R U . A 1
C26A C -0.1008(4) 1.1215(4) 0.9919(4) 0.071(2) Uani 1 1 d . . . A 1
H26A H -0.075613 1.153450 1.037264 0.107 Uiso 1 1 calc R U . A 1
H26B H -0.101177 1.080457 0.987307 0.107 Uiso 1 1 calc R U . A 1
H26C H -0.152699 1.121793 0.974395 0.107 Uiso 1 1 calc R U . A 1
C27A C -0.0684(5) 1.1950(4) 0.9520(4) 0.0654(17) Uani 1 1 d . . . A 1
H27A H -0.121336 1.187041 0.926162 0.098 Uiso 1 1 calc R U . A 1
H27B H -0.037151 1.205641 0.932530 0.098 Uiso 1 1 calc R U . A 1
H27D H -0.053215 1.229736 0.995281 0.098 Uiso 1 1 calc R U . A 1
C29A C 0.0044(8) 0.9208(4) 0.7540(5) 0.117(5) Uani 1 1 d . . . A 1
H29D H 0.017076 0.916712 0.792136 0.175 Uiso 1 1 calc R U . A 1
H29E H 0.040461 0.909436 0.735310 0.175 Uiso 1 1 calc R U . A 1
H29F H -0.046446 0.893134 0.722652 0.175 Uiso 1 1 calc R U . A 1
C30A C -0.0019(9) 0.9965(4) 0.7125(5) 0.122(5) Uani 1 1 d . . . A 1
H30A H 0.002212 1.039990 0.724319 0.183 Uiso 1 1 calc R U . A 1
H30B H -0.051385 0.969401 0.677831 0.183 Uiso 1 1 calc R U . A 1
H30D H 0.037460 0.985062 0.698296 0.183 Uiso 1 1 calc R U . A 1
C31A C 0.2208(6) 1.3398(4) 1.1927(4) 0.091(3) Uani 1 1 d . . . A 1
H31D H 0.249477 1.321324 1.215450 0.137 Uiso 1 1 calc R U . A 1
H31E H 0.243815 1.385147 1.216852 0.137 Uiso 1 1 calc R U . A 1
H31F H 0.221008 1.323066 1.150236 0.137 Uiso 1 1 calc R U . A 1
C32A C 0.0952(6) 1.3469(4) 1.1467(4) 0.087(3) Uani 1 1 d . . . A 1
H32D H 0.096068 1.327531 1.104416 0.130 Uiso 1 1 calc R U . A 1
H32E H 0.116092 1.392303 1.167673 0.130 Uiso 1 1 calc R U . A 1
H32F H 0.043293 1.336028 1.142079 0.130 Uiso 1 1 calc R U . A 1
C33A C 0.1383(6) 1.3540(3) 1.2506(4) 0.078(2) Uani 1 1 d . . . A 1
H33A H 0.085110 1.347812 1.244340 0.094 Uiso 1 1 calc R U . A 1
H33B H 0.163789 1.399386 1.273066 0.094 Uiso 1 1 calc R U . A 1
C34A C 0.1749(6) 1.3283(4) 1.2923(4) 0.084(2) Uani 1 1 d . . . A 1
H34A H 0.229397 1.338894 1.302577 0.101 Uiso 1 1 calc R U . A 1
H34B H 0.169377 1.349242 1.332974 0.101 Uiso 1 1 calc R U . A 1
C35A C 0.1869(9) 1.2350(7) 1.2998(6) 0.141(6) Uani 1 1 d . . . A 1
H35A H 0.165252 1.189602 1.277627 0.211 Uiso 1 1 calc R U . A 1
H35B H 0.185954 1.253445 1.342055 0.211 Uiso 1 1 calc R U . A 1
H35D H 0.238937 1.245691 1.304622 0.211 Uiso 1 1 calc R U . A 1
C36A C 0.0652(6) 1.2446(4) 1.2570(5) 0.100(3) Uani 1 1 d . . . A 1
H36A H 0.034928 1.257312 1.228516 0.149 Uiso 1 1 calc R U . A 1
H36B H 0.064685 1.267189 1.299161 0.149 Uiso 1 1 calc R U . A 1
H36D H 0.044160 1.199652 1.239173 0.149 Uiso 1 1 calc R U . A 1
Si1A Si 0.23358(10) 1.08043(9) 0.93457(10) 0.0506(5) Uani 0.957(4) 1 d . . P A 1
Si2A Si 0.11641(8) 1.15024(6) 0.92593(7) 0.0351(4) Uani 0.957(4) 1 d . . P A 1
O3A O 0.1986(2) 1.1372(2) 0.9329(2) 0.0526(10) Uani 1 1 d . . . A 1
N1A N 0.1873(2) 1.0446(2) 0.9657(2) 0.0354(8) Uani 1 1 d . . . A 1
N2A N 0.0538(2) 1.08185(19) 0.9082(2) 0.0339(8) Uani 1 1 d . . . A 1
C16A C 0.3381(4) 1.1170(5) 0.9866(5) 0.088(3) Uani 1 1 d . . . A 1
H16D H 0.362503 1.133425 0.966187 0.132 Uiso 1 1 calc R U . A 1
H16E H 0.359459 1.085492 0.992001 0.132 Uiso 1 1 calc R U . A 1
H16F H 0.346528 1.151066 1.028443 0.132 Uiso 1 1 calc R U . A 1
C17A C 0.0835(4) 1.1699(3) 0.8598(4) 0.0634(17) Uani 1 1 d . . . A 1
H17D H 0.111562 1.213025 0.875641 0.095 Uiso 1 1 calc R U . A 1
H17E H 0.029666 1.165254 0.846284 0.095 Uiso 1 1 calc R U . A 1
H17F H 0.092321 1.141656 0.823354 0.095 Uiso 1 1 calc R U . A 1
C28A C 0.0078(6) 0.9885(3) 0.7724(3) 0.081(3) Uani 1 1 d . . . A 1
H28D H 0.059031 1.015915 0.806643 0.097 Uiso 1 1 calc R U . A 1
K1B K -0.39859(9) 0.68875(5) 0.12881(6) 0.0553(3) Uani 1 1 d . . . . .
Si1B Si -0.24720(10) 0.58791(9) -0.04236(11) 0.0608(5) Uani 1 1 d . . . . .
Si2B Si -0.36811(9) 0.65348(7) -0.06333(8) 0.0425(3) Uani 1 1 d . . . . .
Al1B Al -0.40650(8) 0.54082(6) -0.04148(6) 0.0295(3) Uani 1 1 d . . . . .
O1B O -0.4873(2) 0.59718(16) 0.12654(17) 0.0398(7) Uani 1 1 d . . . . .
O2B O -0.42694(19) 0.57358(15) 0.03089(15) 0.0327(6) Uani 1 1 d . . . . .
O011 O -0.2857(3) 0.6409(2) -0.0517(3) 0.0738(15) Uani 1 1 d . . . . .
N1B N -0.3038(2) 0.5466(2) -0.0217(2) 0.0400(9) Uani 1 1 d . . . . .
N2B N -0.4331(2) 0.58385(19) -0.0863(2) 0.0353(8) Uani 1 1 d . . . . .
N3B N -0.3443(6) 0.8231(3) 0.1949(4) 0.110(3) Uani 1 1 d . . . . .
N4B N -0.3680(4) 0.7503(3) 0.2626(3) 0.0704(16) Uani 1 1 d . . . . .
C1B C -0.5133(2) 0.5437(2) 0.0767(2) 0.0272(8) Uani 1 1 d . . . . .
C2B C -0.4827(2) 0.5302(2) 0.0263(2) 0.0274(8) Uani 1 1 d . . . . .
C3B C -0.2670(3) 0.5145(2) 0.0095(3) 0.0379(10) Uani 1 1 d . . . . .
C4B C -0.2615(3) 0.4533(3) -0.0272(3) 0.0458(12) Uani 1 1 d . . . . .
C5B C -0.2230(3) 0.4251(3) 0.0050(3) 0.0543(14) Uani 1 1 d . . . . .
H5B H -0.219985 0.384973 -0.019669 0.065 Uiso 1 1 calc R U . . .
C6B C -0.1892(4) 0.4536(4) 0.0715(4) 0.0620(16) Uani 1 1 d . . . . .
H6B H -0.162852 0.433871 0.091905 0.074 Uiso 1 1 calc R U . . .
C7B C -0.1956(3) 0.5125(3) 0.1072(3) 0.0567(15) Uani 1 1 d . . . . .
H7B H -0.173776 0.531974 0.152410 0.068 Uiso 1 1 calc R U . . .
C8B C -0.2332(3) 0.5442(3) 0.0788(3) 0.0445(12) Uani 1 1 d . . . . .
C9B C -0.2966(4) 0.4165(3) -0.1007(3) 0.0521(14) Uani 1 1 d . . . . .
H9B H -0.319494 0.443069 -0.116492 0.062 Uiso 1 1 calc R U . . .
C10B C -0.3591(4) 0.3551(3) -0.1286(3) 0.0628(16) Uani 1 1 d . . . . .
H10D H -0.378494 0.332526 -0.175288 0.094 Uiso 1 1 calc R U . . .
H10E H -0.400102 0.364701 -0.115985 0.094 Uiso 1 1 calc R U . . .
H10F H -0.338329 0.329156 -0.112058 0.094 Uiso 1 1 calc R U . . .
C11B C -0.2350(5) 0.3998(5) -0.1276(5) 0.094(3) Uani 1 1 d . . . . .
H11E H -0.215098 0.370736 -0.115841 0.141 Uiso 1 1 calc R U . . .
H11F H -0.194027 0.437975 -0.109250 0.141 Uiso 1 1 calc R U . . .
H11G H -0.258022 0.380471 -0.174224 0.141 Uiso 1 1 calc R U . . .
C12B C -0.2376(4) 0.6081(3) 0.1234(3) 0.0600(16) Uani 1 1 d . . . . .
H12E H -0.263165 0.625523 0.096778 0.072 Uiso 1 1 calc R U . . .
C13B C -0.2838(4) 0.6017(4) 0.1613(3) 0.071(2) Uani 1 1 d . . . . .
H13G H -0.283523 0.643039 0.190755 0.106 Uiso 1 1 calc R U . . .
H13H H -0.261051 0.582297 0.185688 0.106 Uiso 1 1 calc R U . . .
H13I H -0.335688 0.575622 0.131341 0.106 Uiso 1 1 calc R U . . .
C14B C -0.1569(5) 0.6551(4) 0.1723(5) 0.097(3) Uani 1 1 d . . . . .
H14E H -0.160924 0.696391 0.196923 0.146 Uiso 1 1 calc R U . . .
H14F H -0.126461 0.657588 0.149128 0.146 Uiso 1 1 calc R U . . .
H14G H -0.132969 0.640602 0.201467 0.146 Uiso 1 1 calc R U . . .
C15B C -0.1467(4) 0.6305(5) 0.0215(6) 0.103(4) Uani 1 1 d . . . . .
H15G H -0.146522 0.665312 0.059328 0.154 Uiso 1 1 calc R U . . .
H15H H -0.115711 0.646415 0.004866 0.154 Uiso 1 1 calc R U . . .
H15I H -0.126208 0.601586 0.033290 0.154 Uiso 1 1 calc R U . . .
C16B C -0.2414(7) 0.5411(6) -0.1219(6) 0.113(4) Uani 1 1 d . . . . .
H16G H -0.209957 0.514487 -0.118296 0.169 Uiso 1 1 calc R U . . .
H16H H -0.219295 0.569707 -0.133228 0.169 Uiso 1 1 calc R U . . .
H16I H -0.292045 0.515116 -0.155235 0.169 Uiso 1 1 calc R U . . .
C17B C -0.3916(5) 0.6774(4) -0.1265(4) 0.0691(19) Uani 1 1 d . . . . .
H17G H -0.379464 0.650617 -0.161385 0.104 Uiso 1 1 calc R U . . .
H17H H -0.362166 0.720900 -0.107478 0.104 Uiso 1 1 calc R U . . .
H17I H -0.445362 0.673043 -0.143168 0.104 Uiso 1 1 calc R U . . .
C18B C -0.3506(5) 0.7201(3) 0.0167(4) 0.074(2) Uani 1 1 d . . . . .
H18G H -0.334209 0.707915 0.049245 0.111 Uiso 1 1 calc R U . . .
H18H H -0.397010 0.730887 0.014903 0.111 Uiso 1 1 calc R U . . .
H18I H -0.311285 0.756312 0.027692 0.111 Uiso 1 1 calc R U . . .
C19B C -0.5085(3) 0.5589(2) -0.1358(3) 0.0420(11) Uani 1 1 d . . . . .
C20B C -0.5212(4) 0.5135(3) -0.2003(3) 0.0510(13) Uani 1 1 d . . . . .
C21B C -0.5955(5) 0.4847(4) -0.2474(4) 0.076(2) Uani 1 1 d . . . . .
H21B H -0.604653 0.455099 -0.289830 0.091 Uiso 1 1 calc R U . . .
C22B C -0.6563(4) 0.4987(4) -0.2332(4) 0.073(2) Uani 1 1 d . . . . .
H22B H -0.706125 0.476969 -0.265260 0.088 Uiso 1 1 calc R U . . .
C23B C -0.6437(4) 0.5450(4) -0.1714(4) 0.0667(18) Uani 1 1 d . . . . .
H23B H -0.685115 0.555373 -0.162875 0.080 Uiso 1 1 calc R U . . .
C24B C -0.5695(3) 0.5764(3) -0.1216(3) 0.0507(14) Uani 1 1 d . . . . .
C25B C -0.4578(4) 0.4947(3) -0.2194(3) 0.0578(15) Uani 1 1 d . . . . .
H25B H -0.409360 0.523632 -0.181675 0.069 Uiso 1 1 calc R U . . .
C26B C -0.4563(6) 0.5032(4) -0.2770(4) 0.081(2) Uani 1 1 d . . . . .
H26D H -0.418764 0.486019 -0.290297 0.122 Uiso 1 1 calc R U . . .
H26E H -0.443075 0.547641 -0.263447 0.122 Uiso 1 1 calc R U . . .
H26F H -0.505964 0.481214 -0.312862 0.122 Uiso 1 1 calc R U . . .
C27B C -0.4582(5) 0.4270(3) -0.2339(4) 0.071(2) Uani 1 1 d . . . . .
H27E H -0.502466 0.396735 -0.273105 0.106 Uiso 1 1 calc R U . . .
H27F H -0.459877 0.421967 -0.198208 0.106 Uiso 1 1 calc R U . . .
H27G H -0.412496 0.420006 -0.239349 0.106 Uiso 1 1 calc R U . . .
C28B C -0.5560(3) 0.6296(3) -0.0543(3) 0.0530(14) Uani 1 1 d . . . . .
H28E H -0.502749 0.639498 -0.024867 0.064 Uiso 1 1 calc R U . . .
C29B C -0.5643(5) 0.6900(4) -0.0558(4) 0.075(2) Uani 1 1 d . . . . .
H29G H -0.616593 0.682767 -0.082480 0.112 Uiso 1 1 calc R U . . .
H29H H -0.531334 0.701431 -0.073692 0.112 Uiso 1 1 calc R U . . .
H29I H -0.550074 0.723989 -0.012317 0.112 Uiso 1 1 calc R U . . .
C30B C -0.6067(4) 0.6109(4) -0.0259(4) 0.068(2) Uani 1 1 d . . . . .
H30E H -0.595208 0.645860 0.016371 0.102 Uiso 1 1 calc R U . . .
H30F H -0.597539 0.574904 -0.021920 0.102 Uiso 1 1 calc R U . . .
H30G H -0.659549 0.599867 -0.054090 0.102 Uiso 1 1 calc R U . . .
C31B C -0.2655(7) 0.8334(5) 0.2005(6) 0.127(5) Uani 1 1 d . . . . .
H31G H -0.239844 0.813368 0.222859 0.190 Uiso 1 1 calc R U . . .
H31H H -0.238887 0.878204 0.224610 0.190 Uiso 1 1 calc R U . . .
H31I H -0.266043 0.815320 0.157735 0.190 Uiso 1 1 calc R U . . .
C32B C -0.3846(9) 0.8526(5) 0.1600(7) 0.139(6) Uani 1 1 d . . . . .
H32G H -0.381605 0.836785 0.118557 0.208 Uiso 1 1 calc R U . . .
H32H H -0.361186 0.897965 0.185278 0.208 Uiso 1 1 calc R U . . .
H32I H -0.437496 0.842517 0.153214 0.208 Uiso 1 1 calc R U . . .
C33B C -0.3438(9) 0.8503(4) 0.2613(6) 0.157(7) Uani 1 1 d . . . . .
H33C H -0.394772 0.852782 0.257417 0.188 Uiso 1 1 calc R U . . .
H33D H -0.308852 0.893444 0.288045 0.188 Uiso 1 1 calc R U . . .
C34B C -0.3209(8) 0.8142(6) 0.2970(5) 0.140(6) Uani 1 1 d . . . . .
H34C H -0.268228 0.814907 0.304774 0.168 Uiso 1 1 calc R U . . .
H34D H -0.323173 0.835764 0.339030 0.168 Uiso 1 1 calc R U . . .
C35B C -0.4458(5) 0.7452(4) 0.2559(5) 0.087(2) Uani 1 1 d . . . . .
H35E H -0.468187 0.764165 0.230971 0.131 Uiso 1 1 calc R U . . .
H35F H -0.445874 0.766912 0.298327 0.131 Uiso 1 1 calc R U . . .
H35G H -0.475060 0.701169 0.233942 0.131 Uiso 1 1 calc R U . . .
C36B C -0.3411(7) 0.7130(7) 0.2927(5) 0.124(5) Uani 1 1 d . . . . .
H36E H -0.369055 0.668730 0.262776 0.186 Uiso 1 1 calc R U . . .
H36F H -0.349353 0.726392 0.331766 0.186 Uiso 1 1 calc R U . . .
H36G H -0.287352 0.719436 0.303209 0.186 Uiso 1 1 calc R U . . .
K1C K 0.23333(7) 0.81222(6) 0.36940(6) 0.0457(3) Uani 1 1 d . . . B 1
K2C K 0.27374(7) 0.68131(6) 0.62607(6) 0.0506(3) Uani 1 1 d . . . B 1
Al1C Al 0.12081(7) 0.66340(6) 0.45319(7) 0.0283(3) Uani 1 1 d . . . B 1
Al2C Al 0.38045(7) 0.84028(6) 0.55096(6) 0.0263(3) Uani 1 1 d . . . B 1
O1C O 0.1435(2) 0.72717(17) 0.37550(17) 0.0398(7) Uani 1 1 d . . . B 1
O2C O 0.28924(17) 0.80708(15) 0.48043(15) 0.0327(6) Uani 1 1 d . . . B 1
O3C O 0.20877(18) 0.70203(15) 0.52787(16) 0.0321(6) Uani 1 1 d . . . B 1
O4C O 0.3647(2) 0.76583(18) 0.62080(17) 0.0416(8) Uani 1 1 d . . . B 1
N5C N 0.2427(4) 0.6600(4) 0.7239(3) 0.0750(17) Uani 1 1 d . . . B 1
N6C N 0.3927(4) 0.6626(4) 0.7098(4) 0.083(2) Uani 1 1 d . . . B 1
N7C N 0.1277(4) 0.7570(3) 0.2357(3) 0.0745(17) Uani 1 1 d . . . B 1
N8C N 0.2106(6) 0.8971(5) 0.3175(5) 0.134(5) Uani 1 1 d . . . B 1
C1C C 0.1642(2) 0.7207(2) 0.4244(2) 0.0275(8) Uani 1 1 d . . . B 1
C2C C 0.2402(2) 0.76115(19) 0.4787(2) 0.0262(8) Uani 1 1 d . . . B 1
C3C C 0.2590(2) 0.7463(2) 0.5282(2) 0.0269(8) Uani 1 1 d . . . B 1
C4C C 0.3392(2) 0.7792(2) 0.5769(2) 0.0279(8) Uani 1 1 d . . . B 1
C5C C 0.0270(3) 0.7341(2) 0.4981(3) 0.0403(11) Uani 1 1 d . . . B 1
C6C C 0.0597(3) 0.7719(3) 0.5669(3) 0.0463(12) Uani 1 1 d . . . B 1
C7C C 0.0535(4) 0.8330(3) 0.5958(3) 0.0602(16) Uani 1 1 d . . . B 1
H7C H 0.074044 0.857091 0.641047 0.072 Uiso 1 1 calc R U . B 1
C8C C 0.0184(4) 0.8592(3) 0.5601(4) 0.0688(19) Uani 1 1 d . . . B 1
H8C H 0.015996 0.900396 0.580929 0.083 Uiso 1 1 calc R U . B 1
C9C C -0.0123(4) 0.8244(3) 0.4949(4) 0.0681(19) Uani 1 1 d . . . B 1
H9C H -0.036275 0.842028 0.470788 0.082 Uiso 1 1 calc R U . B 1
C10C C -0.0095(3) 0.7626(3) 0.4619(3) 0.0511(13) Uani 1 1 d . . . B 1
C11C C 0.0986(4) 0.7478(4) 0.6111(3) 0.0640(17) Uani 1 1 d . . . B 1
H11C H 0.098843 0.704685 0.584165 0.077 Uiso 1 1 calc R U . B 1
C12C C 0.1807(4) 0.7901(4) 0.6562(3) 0.074(2) Uani 1 1 d . . . B 1
H12A H 0.205390 0.772429 0.681715 0.111 Uiso 1 1 calc R U . B 1
H12B H 0.180941 0.831893 0.684653 0.111 Uiso 1 1 calc R U . B 1
H12C H 0.207920 0.792910 0.630763 0.111 Uiso 1 1 calc R U . B 1
C13C C 0.0554(6) 0.7460(5) 0.6533(5) 0.097(3) Uani 1 1 d . . . B 1
H13A H 0.073220 0.721569 0.673032 0.146 Uiso 1 1 calc R U . B 1
H13B H 0.001327 0.726819 0.626290 0.146 Uiso 1 1 calc R U . B 1
H13C H 0.064944 0.788607 0.686740 0.146 Uiso 1 1 calc R U . B 1
C14C C -0.0477(4) 0.7280(3) 0.3883(3) 0.0576(15) Uani 1 1 d . . . B 1
H14C H -0.038727 0.686508 0.371585 0.069 Uiso 1 1 calc R U . B 1
C15C C -0.1358(4) 0.7166(4) 0.3654(4) 0.087(3) Uani 1 1 d . . . B 1
H15A H -0.145674 0.756815 0.380012 0.131 Uiso 1 1 calc R U . B 1
H15B H -0.155489 0.694034 0.383431 0.131 Uiso 1 1 calc R U . B 1
H15C H -0.160672 0.691983 0.318642 0.131 Uiso 1 1 calc R U . B 1
C16C C -0.0160(5) 0.7642(4) 0.3602(4) 0.077(2) Uani 1 1 d . . . B 1
H16A H -0.039760 0.739436 0.313421 0.116 Uiso 1 1 calc R U . B 1
H16B H 0.038497 0.772076 0.375288 0.116 Uiso 1 1 calc R U . B 1
H16C H -0.026883 0.804022 0.374172 0.116 Uiso 1 1 calc R U . B 1
C18C C -0.1172(5) 0.5715(4) 0.3472(6) 0.131(5) Uani 1 1 d . . . B 1
H18A H -0.090851 0.563690 0.319153 0.197 Uiso 1 1 calc R U . B 1
H18B H -0.144133 0.601184 0.344554 0.197 Uiso 1 1 calc R U . B 1
H18C H -0.153274 0.532217 0.333698 0.197 Uiso 1 1 calc R U . B 1
C21C C 0.1508(3) 0.5570(2) 0.3685(2) 0.0398(11) Uani 1 1 d . . . B 1
C22C C 0.1136(5) 0.5418(3) 0.3037(3) 0.069(2) Uani 1 1 d . . . B 1
C23C C 0.1537(7) 0.5244(3) 0.2635(4) 0.086(3) Uani 1 1 d . . . B 1
H23C H 0.129550 0.514369 0.220315 0.104 Uiso 1 1 calc R U . B 1
C24C C 0.2269(7) 0.5219(4) 0.2861(4) 0.086(3) Uani 1 1 d . . . B 1
H24C H 0.252210 0.510515 0.258784 0.104 Uiso 1 1 calc R U . B 1
C25C C 0.2621(5) 0.5362(3) 0.3488(4) 0.069(2) Uani 1 1 d . . . B 1
H25C H 0.312098 0.534964 0.364394 0.083 Uiso 1 1 calc R U . B 1
C26C C 0.2247(3) 0.5530(2) 0.3910(3) 0.0436(11) Uani 1 1 d . . . B 1
C27C C 0.0314(7) 0.5416(4) 0.2766(4) 0.112(4) Uani 1 1 d . . . B 1
H27C H 0.015971 0.558896 0.312867 0.135 Uiso 1 1 calc R U . B 1
C28C C 0.0279(9) 0.5854(5) 0.2477(6) 0.210(11) Uani 1 1 d . . . B 1
H28A H 0.026680 0.563300 0.204861 0.315 Uiso 1 1 calc R U . B 1
H28B H 0.072382 0.622491 0.275107 0.315 Uiso 1 1 calc R U . B 1
H28C H -0.017554 0.598072 0.245128 0.315 Uiso 1 1 calc R U . B 1
C29C C -0.0252(7) 0.4756(5) 0.2253(5) 0.110(4) Uani 1 1 d . . . B 1
H29A H -0.076452 0.476538 0.219989 0.164 Uiso 1 1 calc R U . B 1
H29B H -0.013584 0.445613 0.239087 0.164 Uiso 1 1 calc R U . B 1
H29C H -0.021298 0.463243 0.184586 0.164 Uiso 1 1 calc R U . B 1
C30C C 0.2695(3) 0.5691(3) 0.4605(3) 0.0472(12) Uani 1 1 d . . . B 1
H30C H 0.240093 0.587250 0.485541 0.057 Uiso 1 1 calc R U . B 1
C31C C 0.3481(4) 0.6185(3) 0.4927(4) 0.0626(17) Uani 1 1 d . . . B 1
H31A H 0.372359 0.630053 0.537724 0.094 Uiso 1 1 calc R U . B 1
H31B H 0.341896 0.655506 0.489857 0.094 Uiso 1 1 calc R U . B 1
H31C H 0.379332 0.600871 0.470830 0.094 Uiso 1 1 calc R U . B 1
C32C C 0.2774(4) 0.5083(3) 0.4629(4) 0.0676(18) Uani 1 1 d . . . B 1
H32A H 0.302797 0.487791 0.436099 0.101 Uiso 1 1 calc R U . B 1
H32B H 0.227335 0.479916 0.447010 0.101 Uiso 1 1 calc R U . B 1
H32C H 0.306987 0.519305 0.507066 0.101 Uiso 1 1 calc R U . B 1
C33C C 0.4736(3) 0.7748(2) 0.4970(2) 0.0357(10) Uani 1 1 d . . . B 1
C34C C 0.5273(3) 0.7626(3) 0.5403(3) 0.0473(12) Uani 1 1 d . . . B 1
C35C C 0.5434(3) 0.7051(3) 0.5157(3) 0.0561(15) Uani 1 1 d . . . B 1
H35C H 0.579211 0.697146 0.544144 0.067 Uiso 1 1 calc R U . B 1
C36C C 0.5077(4) 0.6600(3) 0.4505(4) 0.0598(16) Uani 1 1 d . . . B 1
H36C H 0.519265 0.621905 0.435328 0.072 Uiso 1 1 calc R U . B 1
C37C C 0.4552(3) 0.6712(3) 0.4080(3) 0.0508(13) Uani 1 1 d . . . B 1
H37C H 0.430806 0.640432 0.364018 0.061 Uiso 1 1 calc R U . B 1
C38C C 0.4380(3) 0.7285(2) 0.4301(2) 0.0384(10) Uani 1 1 d . . . B 1
C39C C 0.5691(4) 0.8113(4) 0.6118(3) 0.072(2) Uani 1 1 d . . . B 1
H39C H 0.549514 0.847736 0.619615 0.086 Uiso 1 1 calc R U . B 1
C40C C 0.6559(5) 0.8355(5) 0.6330(5) 0.094(3) Uani 1 1 d . . . B 1
H40A H 0.678269 0.803153 0.634563 0.141 Uiso 1 1 calc R U . B 1
H40B H 0.678501 0.872992 0.675365 0.141 Uiso 1 1 calc R U . B 1
H40C H 0.665181 0.845514 0.602183 0.141 Uiso 1 1 calc R U . B 1
C41C C 0.5532(5) 0.7851(7) 0.6531(5) 0.115(4) Uani 1 1 d . . . B 1
H41A H 0.503730 0.753350 0.628696 0.173 Uiso 1 1 calc R U . B 1
H41B H 0.553884 0.818998 0.691832 0.173 Uiso 1 1 calc R U . B 1
H41C H 0.591953 0.766465 0.664955 0.173 Uiso 1 1 calc R U . B 1
C42C C 0.3783(4) 0.7374(3) 0.3793(3) 0.0480(12) Uani 1 1 d . . . B 1
H42C H 0.367757 0.776994 0.402643 0.058 Uiso 1 1 calc R U . B 1
C43C C 0.4104(5) 0.7441(4) 0.3329(3) 0.0687(19) Uani 1 1 d . . . B 1
H43A H 0.373373 0.751443 0.302722 0.103 Uiso 1 1 calc R U . B 1
H43B H 0.421152 0.705808 0.309370 0.103 Uiso 1 1 calc R U . B 1
H43C H 0.456870 0.779367 0.357650 0.103 Uiso 1 1 calc R U . B 1
C44C C 0.3031(4) 0.6835(3) 0.3413(3) 0.0588(15) Uani 1 1 d . . . B 1
H44A H 0.265713 0.692940 0.313528 0.088 Uiso 1 1 calc R U . B 1
H44B H 0.285002 0.678807 0.371192 0.088 Uiso 1 1 calc R U . B 1
H44C H 0.311153 0.644653 0.315184 0.088 Uiso 1 1 calc R U . B 1
C45C C 0.3469(3) 0.9403(2) 0.6386(2) 0.0360(10) Uani 1 1 d . . . B 1
C46C C 0.2816(3) 0.9508(2) 0.6051(3) 0.0392(11) Uani 1 1 d . . . B 1
C47C C 0.2268(3) 0.9639(3) 0.6315(3) 0.0545(15) Uani 1 1 d . . . B 1
H47C H 0.183323 0.970327 0.608632 0.065 Uiso 1 1 calc R U . B 1
C48C C 0.2359(4) 0.9673(3) 0.6889(4) 0.0618(17) Uani 1 1 d . . . B 1
H48C H 0.198833 0.975760 0.705041 0.074 Uiso 1 1 calc R U . B 1
C49C C 0.2986(4) 0.9585(3) 0.7223(3) 0.0558(15) Uani 1 1 d . . . B 1
H49C H 0.304919 0.962167 0.762372 0.067 Uiso 1 1 calc R U . B 1
C50C C 0.3552(4) 0.9439(3) 0.6993(3) 0.0497(13) Uani 1 1 d . . . B 1
C51C C 0.2659(3) 0.9500(3) 0.5410(3) 0.0495(13) Uani 1 1 d . . . B 1
H51C H 0.305190 0.936075 0.526328 0.059 Uiso 1 1 calc R U . B 1
C52C C 0.1882(4) 0.9045(4) 0.4880(4) 0.0671(18) Uani 1 1 d . . . B 1
H52A H 0.183942 0.900899 0.447199 0.101 Uiso 1 1 calc R U . B 1
H52B H 0.148579 0.920321 0.498696 0.101 Uiso 1 1 calc R U . B 1
H52C H 0.182692 0.863470 0.484538 0.101 Uiso 1 1 calc R U . B 1
C53C C 0.2716(5) 1.0173(3) 0.5503(4) 0.0691(18) Uani 1 1 d . . . B 1
H53A H 0.268737 1.016760 0.510957 0.104 Uiso 1 1 calc R U . B 1
H53B H 0.319541 1.046862 0.585656 0.104 Uiso 1 1 calc R U . B 1
H53C H 0.229983 1.029981 0.559895 0.104 Uiso 1 1 calc R U . B 1
C54C C 0.4239(4) 0.9358(3) 0.7419(3) 0.0555(14) Uani 1 1 d . . . B 1
H54C H 0.455629 0.922028 0.717939 0.067 Uiso 1 1 calc R U . B 1
C55C C 0.4020(5) 0.8862(4) 0.7610(4) 0.0705(19) Uani 1 1 d . . . B 1
H55A H 0.447281 0.877604 0.781133 0.106 Uiso 1 1 calc R U . B 1
H55B H 0.366165 0.847597 0.722672 0.106 Uiso 1 1 calc R U . B 1
H55C H 0.378947 0.902455 0.791144 0.106 Uiso 1 1 calc R U . B 1
C56C C 0.4725(5) 1.0005(4) 0.8050(4) 0.084(2) Uani 1 1 d . . . B 1
H56A H 0.444522 1.012378 0.831638 0.127 Uiso 1 1 calc R U . B 1
H56B H 0.483351 1.032433 0.793688 0.127 Uiso 1 1 calc R U . B 1
H56C H 0.519869 0.996669 0.828650 0.127 Uiso 1 1 calc R U . B 1
C58C C 0.5731(3) 0.9855(4) 0.7091(3) 0.0619(16) Uani 1 1 d . . . B 1
H58A H 0.574308 0.943269 0.699350 0.093 Uiso 1 1 calc R U . B 1
H58B H 0.567888 1.006500 0.749480 0.093 Uiso 1 1 calc R U . B 1
H58C H 0.619937 1.008985 0.712946 0.093 Uiso 1 1 calc R U . B 1
C61C C 0.1656(6) 0.6220(6) 0.7010(6) 0.117(4) Uani 1 1 d . . . B 1
H61A H 0.130288 0.637650 0.679205 0.176 Uiso 1 1 calc R U . B 1
H61B H 0.156281 0.624285 0.737311 0.176 Uiso 1 1 calc R U . B 1
H61C H 0.158741 0.578607 0.671085 0.176 Uiso 1 1 calc R U . B 1
C62C C 0.2615(12) 0.7258(7) 0.7789(6) 0.177(8) Uani 1 1 d . . . B 1
H62A H 0.311748 0.750669 0.789962 0.265 Uiso 1 1 calc R U . B 1
H62B H 0.260534 0.723650 0.816159 0.265 Uiso 1 1 calc R U . B 1
H62C H 0.224357 0.745231 0.765890 0.265 Uiso 1 1 calc R U . B 1
C63C C 0.2964(7) 0.6305(7) 0.7445(6) 0.123(5) Uani 1 1 d . . . B 1
H63A H 0.280167 0.586671 0.709858 0.148 Uiso 1 1 calc R U . B 1
H63B H 0.292754 0.629625 0.782008 0.148 Uiso 1 1 calc R U . B 1
C64C C 0.3757(4) 0.6580(5) 0.7616(5) 0.087(3) Uani 1 1 d . . . B 1
H64A H 0.404631 0.632980 0.774601 0.105 Uiso 1 1 calc R U . B 1
H64B H 0.393883 0.700451 0.799201 0.105 Uiso 1 1 calc R U . B 1
C65C C 0.4574(8) 0.7224(10) 0.7416(8) 0.238(13) Uani 1 1 d . . . B 1
H65A H 0.459076 0.733752 0.709664 0.357 Uiso 1 1 calc R U . B 1
H65B H 0.504972 0.715746 0.760374 0.357 Uiso 1 1 calc R U . B 1
H65C H 0.449766 0.756110 0.775308 0.357 Uiso 1 1 calc R U . B 1
C66C C 0.3876(15) 0.5940(11) 0.6622(8) 0.269(15) Uani 1 1 d . . . B 1
H66A H 0.334696 0.568289 0.636869 0.403 Uiso 1 1 calc R U . B 1
H66B H 0.414355 0.576103 0.686630 0.403 Uiso 1 1 calc R U . B 1
H66C H 0.410552 0.595126 0.633591 0.403 Uiso 1 1 calc R U . B 1
C67C C 0.0571(6) 0.7510(6) 0.2465(6) 0.104(3) Uani 1 1 d . . . B 1
H67A H 0.055427 0.724727 0.265856 0.156 Uiso 1 1 calc R U . B 1
H67B H 0.013184 0.731884 0.205484 0.156 Uiso 1 1 calc R U . B 1
H67C H 0.056528 0.792359 0.275088 0.156 Uiso 1 1 calc R U . B 1
C68C C 0.1384(15) 0.7006(9) 0.1949(7) 0.277(15) Uani 1 1 d . . . B 1
H68A H 0.192353 0.706469 0.206812 0.415 Uiso 1 1 calc R U . B 1
H68B H 0.113871 0.690431 0.150346 0.415 Uiso 1 1 calc R U . B 1
H68C H 0.116359 0.666455 0.199647 0.415 Uiso 1 1 calc R U . B 1
C69C C 0.1306(5) 0.8019(5) 0.2107(4) 0.083(2) Uani 1 1 d . . . B 1
H69A H 0.170915 0.799908 0.195180 0.100 Uiso 1 1 calc R U . B 1
H69B H 0.082384 0.787406 0.173403 0.100 Uiso 1 1 calc R U . B 1
C70C C 0.1436(6) 0.8657(4) 0.2553(5) 0.092(3) Uani 1 1 d . . . B 1
H70A H 0.098538 0.868264 0.264529 0.110 Uiso 1 1 calc R U . B 1
H70B H 0.147107 0.890129 0.233814 0.110 Uiso 1 1 calc R U . B 1
C71C C 0.2817(8) 0.8901(13) 0.2950(10) 0.276(17) Uani 1 1 d . . . B 1
H71A H 0.329341 0.908549 0.332931 0.414 Uiso 1 1 calc R U . B 1
H71B H 0.282596 0.911870 0.271027 0.414 Uiso 1 1 calc R U . B 1
H71C H 0.274616 0.845940 0.267870 0.414 Uiso 1 1 calc R U . B 1
C72C C 0.2206(15) 0.9594(6) 0.3612(7) 0.282(17) Uani 1 1 d . . . B 1
H72A H 0.171472 0.964736 0.358716 0.423 Uiso 1 1 calc R U . B 1
H72B H 0.245393 0.987430 0.350705 0.423 Uiso 1 1 calc R U . B 1
H72C H 0.251823 0.969233 0.404665 0.423 Uiso 1 1 calc R U . B 1
Si2C Si 0.06708(8) 0.52969(7) 0.43215(8) 0.0375(4) Uani 0.906(4) 1 d . . P B 1
Si3C Si 0.49512(8) 0.89644(7) 0.51335(7) 0.0316(4) Uani 0.849(4) 1 d . . P B 1
Si4C Si 0.48914(8) 0.98093(7) 0.64156(7) 0.0338(4) Uani 0.849(4) 1 d . . P B 1
Si28 Si -0.04514(9) 0.60553(9) 0.43435(13) 0.0631(7) Uani 0.906(4) 1 d . . P B 1
O5C O -0.0124(2) 0.5457(2) 0.4303(3) 0.0607(12) Uani 1 1 d . . . B 1
O6C O 0.5156(2) 0.96105(18) 0.5803(2) 0.0456(8) Uani 1 1 d . . . B 1
N1C N 0.0329(2) 0.6713(2) 0.4660(2) 0.0414(10) Uani 1 1 d . . . B 1
N2C N 0.1121(2) 0.57794(19) 0.4111(2) 0.0366(8) Uani 1 1 d . . . B 1
N3C N 0.4568(2) 0.83402(18) 0.52132(19) 0.0336(8) Uani 1 1 d . . . B 1
N4C N 0.4022(2) 0.92557(19) 0.6117(2) 0.0388(9) Uani 1 1 d . . . B 1
C17C C -0.0955(5) 0.6209(4) 0.4894(7) 0.125(5) Uani 1 1 d . . . B 1
H17A H -0.114947 0.582186 0.488480 0.188 Uiso 1 1 calc R U . B 1
H17B H -0.137405 0.635767 0.475072 0.188 Uiso 1 1 calc R U . B 1
H17C H -0.060209 0.652502 0.533165 0.188 Uiso 1 1 calc R U . B 1
C19C C 0.1190(4) 0.5463(3) 0.5173(3) 0.0573(15) Uani 1 1 d . . . B 1
H19A H 0.127923 0.590009 0.547582 0.086 Uiso 1 1 calc R U . B 1
H19B H 0.167274 0.537975 0.522413 0.086 Uiso 1 1 calc R U . B 1
H19C H 0.088492 0.519306 0.525608 0.086 Uiso 1 1 calc R U . B 1
C20C C 0.0436(4) 0.4436(3) 0.3721(4) 0.0649(17) Uani 1 1 d . . . B 1
H20A H 0.014372 0.418082 0.382613 0.097 Uiso 1 1 calc R U . B 1
H20B H 0.090228 0.433275 0.373985 0.097 Uiso 1 1 calc R U . B 1
H20C H 0.013970 0.435404 0.329004 0.097 Uiso 1 1 calc R U . B 1
C57C C 0.4793(4) 1.0615(3) 0.6664(4) 0.073(2) Uani 1 1 d . . . B 1
H57A H 0.529163 1.092050 0.686605 0.109 Uiso 1 1 calc R U . B 1
H57B H 0.456025 1.071797 0.696742 0.109 Uiso 1 1 calc R U . B 1
H57C H 0.447724 1.062477 0.628603 0.109 Uiso 1 1 calc R U . B 1
C59C C 0.4262(4) 0.9074(3) 0.4483(3) 0.0530(13) Uani 1 1 d . . . B 1
H59A H 0.384387 0.917526 0.459398 0.079 Uiso 1 1 calc R U . B 1
H59B H 0.406529 0.868795 0.407016 0.079 Uiso 1 1 calc R U . B 1
H59C H 0.452584 0.941425 0.445589 0.079 Uiso 1 1 calc R U . B 1
C60C C 0.5846(4) 0.8892(3) 0.4995(4) 0.0599(16) Uani 1 1 d . . . B 1
H60A H 0.606172 0.925204 0.497076 0.090 Uiso 1 1 calc R U . B 1
H60B H 0.572124 0.850861 0.459427 0.090 Uiso 1 1 calc R U . B 1
H60C H 0.621314 0.887937 0.535022 0.090 Uiso 1 1 calc R U . B 1
Si6C Si 0.0113(11) 0.5198(9) 0.3579(9) 0.055(5) Uiso 0.094(4) 1 d . . P B 2
Si8C Si 0.4379(7) 0.9702(6) 0.5680(6) 0.056(3) Uiso 0.151(4) 1 d . . P B 2
C1S C -0.1883(6) 0.8845(5) 0.5251(6) 0.097(3) Uani 1 1 d . . . . .
H1SA H -0.163788 0.875181 0.495605 0.145 Uiso 1 1 calc R U . . .
H1SB H -0.158570 0.925043 0.563599 0.145 Uiso 1 1 calc R U . . .
H1SC H -0.238821 0.885670 0.504286 0.145 Uiso 1 1 calc R U . . .
C2S C -0.1942(5) 0.8339(5) 0.5435(5) 0.084(2) Uani 1 1 d . . . . .
H2SA H -0.211828 0.846986 0.578045 0.101 Uiso 1 1 calc R U . . .
H2SB H -0.143379 0.830366 0.560564 0.101 Uiso 1 1 calc R U . . .
C3S C -0.2475(5) 0.7695(4) 0.4878(4) 0.0688(18) Uani 1 1 d . . . . .
H3SA H -0.298171 0.773459 0.471151 0.083 Uiso 1 1 calc R U . . .
H3SB H -0.230083 0.757228 0.453107 0.083 Uiso 1 1 calc R U . . .
C4S C -0.2549(4) 0.7167(4) 0.5033(4) 0.0708(19) Uani 1 1 d . . . . .
H4SA H -0.277437 0.726770 0.534627 0.085 Uiso 1 1 calc R U . . .
H4SB H -0.203786 0.715402 0.523959 0.085 Uiso 1 1 calc R U . . .
C5S C -0.3025(5) 0.6514(4) 0.4453(5) 0.082(2) Uani 1 1 d . . . . .
H5SA H -0.352372 0.653389 0.422814 0.098 Uiso 1 1 calc R U . . .
H5SB H -0.277842 0.640000 0.415422 0.098 Uiso 1 1 calc R U . . .
C6S C -0.3141(6) 0.5996(5) 0.4618(7) 0.109(4) Uani 1 1 d . . . . .
H6SA H -0.341427 0.559410 0.422332 0.164 Uiso 1 1 calc R U . . .
H6SB H -0.343139 0.608070 0.487772 0.164 Uiso 1 1 calc R U . . .
H6SC H -0.265051 0.598401 0.485911 0.164 Uiso 1 1 calc R U . . .
C04N C -0.0334(5) 0.9811(5) 0.4688(5) 0.094(3) Uani 1 1 d . . . . .
H04A H -0.063128 1.008617 0.462591 0.112 Uiso 1 1 calc R U . . .
H04B H -0.065295 0.948749 0.470882 0.112 Uiso 1 1 calc R U . . .
C04Z C -0.0154(7) 0.9488(6) 0.4098(7) 0.111(4) Uani 1 1 d . . . . .
H04C H 0.013298 0.981250 0.405731 0.133 Uiso 1 1 calc R U . . .
H04D H 0.017351 0.923553 0.417220 0.133 Uiso 1 1 calc R U . . .
C05L C -0.0849(8) 0.9065(6) 0.3466(7) 0.125(4) Uani 1 1 d . . . . .
H05A H -0.068925 0.883749 0.312789 0.188 Uiso 1 1 calc R U . . .
H05B H -0.113727 0.931961 0.335323 0.188 Uiso 1 1 calc R U . . .
H05C H -0.116367 0.876732 0.351379 0.188 Uiso 1 1 calc R U . . .
C7S C 0.1239(11) 0.6902(11) -0.1325(12) 0.262(13) Uani 1 1 d D U . . .
H7SA H 0.121197 0.670645 -0.175953 0.393 Uiso 1 1 calc R U . . .
H7SB H 0.104917 0.726015 -0.124362 0.393 Uiso 1 1 calc R U . . .
H7SC H 0.093122 0.659867 -0.127819 0.393 Uiso 1 1 calc R U . . .
C8S C 0.2049(12) 0.7119(10) -0.0849(8) 0.179(7) Uani 1 1 d D U . . .
H8SA H 0.221848 0.674597 -0.093385 0.214 Uiso 1 1 calc R U . . .
H8SB H 0.235462 0.738290 -0.094258 0.214 Uiso 1 1 calc R U . . .
C9S C 0.2236(10) 0.7471(8) -0.0155(7) 0.201(9) Uani 1 1 d D U . . .
H9SA H 0.206332 0.784092 -0.008158 0.241 Uiso 1 1 calc R U . . .
H9SB H 0.190834 0.720596 -0.007643 0.241 Uiso 1 1 calc R U . . .
C10S C 0.2996(9) 0.7700(9) 0.0363(8) 0.173(7) Uani 1 1 d D U . . .
H10G H 0.331526 0.800095 0.031608 0.208 Uiso 1 1 calc R U . . .
H10H H 0.319240 0.734025 0.027167 0.208 Uiso 1 1 calc R U . . .
C11S C 0.3142(11) 0.8010(12) 0.1069(8) 0.271(13) Uani 1 1 d D U . . .
H11H H 0.298078 0.838795 0.117348 0.325 Uiso 1 1 calc R U . . .
H11I H 0.280613 0.772181 0.111786 0.325 Uiso 1 1 calc R U . . .
C12S C 0.3924(12) 0.8199(10) 0.1567(9) 0.288(15) Uani 1 1 d D U . . .
H12F H 0.419961 0.862355 0.169950 0.432 Uiso 1 1 calc R U . . .
H12G H 0.418810 0.791152 0.138797 0.432 Uiso 1 1 calc R U . . .
H12H H 0.389398 0.818683 0.193808 0.432 Uiso 1 1 calc R U . . .
C13S C 0.4502(8) 0.8493(8) 0.9362(9) 0.221(10) Uani 1 1 d D U . . .
H13J H 0.495141 0.840568 0.930182 0.331 Uiso 1 1 calc R U . . .
H13K H 0.417780 0.851968 0.899848 0.331 Uiso 1 1 calc R U . . .
H13L H 0.422770 0.815790 0.938942 0.331 Uiso 1 1 calc R U . . .
C14S C 0.4734(10) 0.9105(7) 0.9971(10) 0.249(11) Uani 1 1 d D U . . .
H14H H 0.433181 0.911287 1.012530 0.299 Uiso 1 1 calc R U . . .
H14I H 0.519576 0.913952 1.030274 0.299 Uiso 1 1 calc R U . . .
C15S C 0.4881(5) 0.9652(2) 0.9869(7) 0.124(4) Uani 1 1 d D U . . .
H15J H 0.439194 0.953281 0.951291 0.149 Uiso 1 1 calc R U . . .
H15K H 0.522490 0.954059 0.965702 0.149 Uiso 1 1 calc R U . . .
C16S C 0.5859(9) 0.5971(9) 0.6433(9) 0.171(7) Uani 1 1 d D U . . .
H16J H 0.619863 0.639779 0.673530 0.257 Uiso 1 1 calc R U . . .
H16K H 0.612314 0.567511 0.647221 0.257 Uiso 1 1 calc R U . . .
H16L H 0.541900 0.591282 0.652641 0.257 Uiso 1 1 calc R U . . .
C17S C 0.5607(16) 0.5861(9) 0.5758(9) 0.318(16) Uani 1 1 d D U . . .
H17J H 0.527210 0.610756 0.568342 0.382 Uiso 1 1 calc R U . . .
H17K H 0.604320 0.596518 0.566645 0.382 Uiso 1 1 calc R U . . .
C18S C 0.5195(7) 0.5177(8) 0.5362(2) 0.163(7) Uani 1 1 d D U . . .
H18J H 0.480624 0.510517 0.551404 0.196 Uiso 1 1 calc R U . . .
H18K H 0.555870 0.496644 0.547987 0.196 Uiso 1 1 calc R U . . .
C19S C -0.0119(4) 0.4656(4) -0.0088(4) 0.0733(19) Uani 1 1 d . . . . .
H19D H -0.065079 0.446071 -0.040357 0.088 Uiso 1 1 calc R U . . .
H19E H 0.018483 0.444431 -0.030498 0.088 Uiso 1 1 calc R U . . .
C20S C -0.0046(5) 0.4523(5) 0.0450(5) 0.088(3) Uani 1 1 d . . . . .
H20D H 0.048831 0.469432 0.075734 0.106 Uiso 1 1 calc R U . . .
H20E H -0.033696 0.473974 0.067835 0.106 Uiso 1 1 calc R U . . .
C21S C -0.0320(7) 0.3841(6) 0.0224(7) 0.116(4) Uani 1 1 d . . . . .
H21C H -0.086610 0.368117 -0.002710 0.175 Uiso 1 1 calc R U . . .
H21D H -0.019877 0.377951 0.059367 0.175 Uiso 1 1 calc R U . . .
H21E H -0.007447 0.361553 -0.004230 0.175 Uiso 1 1 calc R U . . .
Si3A Si 0.2316(17) 1.1319(14) 0.9834(15) 0.034(8) Uiso 0.043(4) 1 d . . P A 2
Si4A Si 0.097(2) 1.0921(17) 0.8591(18) 0.046(9) Uiso 0.043(4) 1 d . . P A 2
Si5C Si 0.0049(10) 0.6059(8) 0.4877(9) 0.049(4) Uiso 0.094(4) 1 d . . P B 2
Si7C Si 0.5457(11) 0.8939(10) 0.5579(10) 0.091(5) Uiso 0.151(4) 1 d . . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 -3 -5 0.0554
-3 3 5 0.0554
5 2 -5 0.0799
-5 5 -3 0.0390
3 -4 5 0.0655
-4 -5 3 0.1088
1 -5 2 0.0731
2 5 -3 0.0954
-1 0 -1 0.0561
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
O1A K1A O2A 65.55(10) . . ?
O1A K1A N3A 137.10(16) . . ?
O1A K1A N4A 84.71(15) . . ?
O1A K1A C1A 18.89(10) . . ?
O1A K1A C2A 44.01(10) . . ?
O2A K1A N3A 153.96(15) . . ?
O2A K1A N4A 142.24(15) . . ?
O2A K1A C1A 47.08(9) . . ?
O2A K1A C2A 21.99(9) . . ?
N3A K1A N4A 63.15(18) . . ?
N3A K1A C1A 152.81(16) . . ?
N3A K1A C2A 165.18(18) . . ?
N4A K1A C1A 103.11(15) . . ?
N4A K1A C2A 126.15(15) . . ?
C1A K1A C2A 25.26(9) . . ?
O2A Al1A C1A 88.78(16) . 2_577 ?
O2A Al1A N1A 113.66(18) . . ?
O2A Al1A N2A 109.79(16) . . ?
N1A Al1A C1A 120.73(18) . 2_577 ?
N2A Al1A C1A 114.96(19) . 2_577 ?
N2A Al1A N1A 107.59(18) . . ?
C1A O1A K1A 118.7(3) . . ?
Al1A O2A K1A 136.09(15) . . ?
C2A O2A K1A 110.8(2) . . ?
C2A O2A Al1A 110.9(3) . . ?
C31A N3A K1A 99.7(5) . . ?
C31A N3A C33A 110.7(7) . . ?
C32A N3A K1A 114.8(5) . . ?
C32A N3A C31A 110.1(7) . . ?
C32A N3A C33A 108.7(7) . . ?
C33A N3A K1A 112.6(4) . . ?
C34A N4A K1A 113.3(4) . . ?
C35A N4A K1A 115.5(6) . . ?
C35A N4A C34A 113.1(9) . . ?
C35A N4A C36A 110.1(9) . . ?
C36A N4A K1A 94.9(5) . . ?
C36A N4A C34A 108.1(7) . . ?
Al1A C1A K1A 173.23(19) 2_577 . ?
O1A C1A K1A 42.4(2) . . ?
O1A C1A Al1A 136.7(3) . 2_577 ?
O1A C1A C2A 119.6(4) . . ?
C2A C1A K1A 77.8(2) . . ?
C2A C1A Al1A 103.7(3) . 2_577 ?
O2A C2A K1A 47.18(19) . . ?
O2A C2A C1A 123.5(4) . . ?
O2A C2A C2A 122.0(5) . 2_577 ?
C1A C2A K1A 77.0(2) . . ?
C2A C2A K1A 165.1(4) 2_577 . ?
C2A C2A C1A 114.4(5) 2_577 . ?
C4A C3A N1A 120.8(4) . . ?
C8A C3A C4A 118.1(5) . . ?
C8A C3A N1A 121.1(5) . . ?
C3A C4A C9A 123.1(5) . . ?
C5A C4A C3A 119.5(5) . . ?
C5A C4A C9A 117.4(5) . . ?
C4A C5A H5A 119.1 . . ?
C6A C5A C4A 121.8(6) . . ?
C6A C5A H5A 119.1 . . ?
C5A C6A H6A 120.6 . . ?
C7A C6A C5A 118.7(5) . . ?
C7A C6A H6A 120.6 . . ?
C6A C7A H7A 119.1 . . ?
C6A C7A C8A 121.8(6) . . ?
C8A C7A H7A 119.1 . . ?
C3A C8A C12A 122.5(5) . . ?
C7A C8A C3A 120.0(5) . . ?
C7A C8A C12A 117.5(5) . . ?
C4A C9A H9A 107.8 . . ?
C4A C9A C10A 110.9(5) . . ?
C4A C9A C11A 112.5(5) . . ?
C10A C9A H9A 107.8 . . ?
C10A C9A C11A 109.7(5) . . ?
C11A C9A H9A 107.8 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C9A C11A H11A 109.5 . . ?
C9A C11A H11B 109.5 . . ?
C9A C11A H11D 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11D 109.5 . . ?
H11B C11A H11D 109.5 . . ?
C8A C12A H12D 108.8 . . ?
C8A C12A C13A 111.4(6) . . ?
C8A C12A C14A 109.8(5) . . ?
C13A C12A H12D 108.8 . . ?
C13A C12A C14A 109.3(6) . . ?
C14A C12A H12D 108.8 . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C12A C14A H14A 109.5 . . ?
C12A C14A H14B 109.5 . . ?
C12A C14A H14D 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14D 109.5 . . ?
H14B C14A H14D 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
Si1A C15A H15D 109.5 . . ?
Si1A C15A H15E 109.5 . . ?
Si1A C15A H15F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
Si2A C18A H18D 109.5 . . ?
Si2A C18A H18E 109.5 . . ?
Si2A C18A H18F 109.5 . . ?
C20A C19A C24A 120.5(6) . . ?
C20A C19A N2A 121.2(5) . . ?
C24A C19A N2A 118.3(5) . . ?
C19A C20A C25A 122.3(5) . . ?
C21A C20A C19A 118.4(7) . . ?
C21A C20A C25A 119.3(6) . . ?
C20A C21A H21A 119.3 . . ?
C22A C21A C20A 121.4(8) . . ?
C22A C21A H21A 119.3 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A C21A 120.0(7) . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A H23A 118.9 . . ?
C22A C23A C24A 122.2(8) . . ?
C24A C23A H23A 118.9 . . ?
C19A C24A C28A 120.7(7) . . ?
C23A C24A C19A 117.3(8) . . ?
C23A C24A C28A 121.9(7) . . ?
C20A C25A H25A 107.5 . . ?
C20A C25A C26A 112.8(6) . . ?
C20A C25A C27A 110.9(5) . . ?
C26A C25A H25A 107.5 . . ?
C26A C25A C27A 110.3(5) . . ?
C27A C25A H25A 107.5 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
C25A C27A H27D 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27D 109.5 . . ?
H27B C27A H27D 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C28A C29A H29D 109.5 . . ?
C28A C29A H29E 109.5 . . ?
C28A C29A H29F 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30D 109.5 . . ?
H30B C30A H30D 109.5 . . ?
C28A C30A H30A 109.5 . . ?
C28A C30A H30B 109.5 . . ?
C28A C30A H30D 109.5 . . ?
N3A C31A H31D 109.5 . . ?
N3A C31A H31E 109.5 . . ?
N3A C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
N3A C32A H32D 109.5 . . ?
N3A C32A H32E 109.5 . . ?
N3A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
N3A C33A H33A 108.8 . . ?
N3A C33A H33B 108.8 . . ?
N3A C33A C34A 113.7(7) . . ?
H33A C33A H33B 107.7 . . ?
C34A C33A H33A 108.8 . . ?
C34A C33A H33B 108.8 . . ?
N4A C34A C33A 114.9(7) . . ?
N4A C34A H34A 108.5 . . ?
N4A C34A H34B 108.5 . . ?
C33A C34A H34A 108.5 . . ?
C33A C34A H34B 108.5 . . ?
H34A C34A H34B 107.5 . . ?
N4A C35A H35A 109.5 . . ?
N4A C35A H35B 109.5 . . ?
N4A C35A H35D 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35D 109.5 . . ?
H35B C35A H35D 109.5 . . ?
N4A C36A H36A 109.5 . . ?
N4A C36A H36B 109.5 . . ?
N4A C36A H36D 109.5 . . ?
H36A C36A H36B 109.5 . . ?
H36A C36A H36D 109.5 . . ?
H36B C36A H36D 109.5 . . ?
O3A Si1A C15A 103.8(3) . . ?
O3A Si1A N1A 108.39(19) . . ?
O3A Si1A C16A 107.6(3) . . ?
N1A Si1A C15A 116.9(3) . . ?
N1A Si1A C16A 111.7(3) . . ?
C16A Si1A C15A 107.8(5) . . ?
C18A Si2A C17A 111.2(3) . . ?
O3A Si2A C18A 103.0(3) . . ?
O3A Si2A N2A 106.9(2) . . ?
O3A Si2A C17A 108.7(3) . . ?
N2A Si2A C18A 114.5(2) . . ?
N2A Si2A C17A 111.8(3) . . ?
Si2A O3A Si1A 135.2(2) . . ?
C3A N1A Al1A 120.4(3) . . ?
C3A N1A Si1A 118.1(3) . . ?
Si1A N1A Al1A 121.5(2) . . ?
C19A N2A Al1A 115.5(3) . . ?
C19A N2A Si2A 124.4(3) . . ?
Si2A N2A Al1A 119.7(2) . . ?
Si1A C16A H16D 109.5 . . ?
Si1A C16A H16E 109.5 . . ?
Si1A C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
Si2A C17A H17D 109.5 . . ?
Si2A C17A H17E 109.5 . . ?
Si2A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C24A C28A C30A 112.4(8) . . ?
C24A C28A H28D 107.8 . . ?
C29A C28A C24A 112.0(8) . . ?
C29A C28A C30A 108.9(6) . . ?
C29A C28A H28D 107.8 . . ?
C30A C28A H28D 107.8 . . ?
O1B K1B O2B 65.64(10) . . ?
O1B K1B N3B 140.07(17) . . ?
O1B K1B N4B 82.14(16) . . ?
O1B K1B C1B 19.02(10) . . ?
O1B K1B C2B 44.21(10) . . ?
O2B K1B N3B 153.41(17) . . ?
O2B K1B N4B 140.00(17) . . ?
O2B K1B C1B 47.09(9) . . ?
O2B K1B C2B 21.87(9) . . ?
N3B K1B C1B 157.09(18) . . ?
N3B K1B C2B 169.6(2) . . ?
N4B K1B N3B 64.7(2) . . ?
N4B K1B C1B 100.70(16) . . ?
N4B K1B C2B 123.75(16) . . ?
C1B K1B C2B 25.36(9) . . ?
O011 Si1B N1B 108.2(2) . . ?
O011 Si1B C15B 108.2(3) . . ?
O011 Si1B C16B 103.1(4) . . ?
N1B Si1B C15B 112.8(3) . . ?
N1B Si1B C16B 116.6(4) . . ?
C15B Si1B C16B 107.3(5) . . ?
O011 Si2B N2B 106.6(2) . . ?
O011 Si2B C17B 108.4(3) . . ?
O011 Si2B C18B 103.2(4) . . ?
N2B Si2B C17B 113.1(3) . . ?
N2B Si2B C18B 114.0(2) . . ?
C18B Si2B C17B 110.9(4) . . ?
O2B Al1B N1B 113.01(18) . . ?
O2B Al1B N2B 109.84(16) . . ?
O2B Al1B C1B 88.36(16) . 2_465 ?
N1B Al1B C1B 120.89(18) . 2_465 ?
N2B Al1B N1B 107.92(19) . . ?
N2B Al1B C1B 115.28(19) . 2_465 ?
C1B O1B K1B 117.8(3) . . ?
Al1B O2B K1B 136.14(16) . . ?
C2B O2B K1B 111.1(2) . . ?
C2B O2B Al1B 111.1(3) . . ?
Si2B O011 Si1B 137.4(3) . . ?
Si1B N1B Al1B 122.8(3) . . ?
C3B N1B Si1B 115.6(3) . . ?
C3B N1B Al1B 121.5(3) . . ?
Si2B N2B Al1B 119.2(3) . . ?
C19B N2B Si2B 123.5(3) . . ?
C19B N2B Al1B 117.2(3) . . ?
C31B N3B K1B 100.6(6) . . ?
C31B N3B C32B 110.1(9) . . ?
C31B N3B C33B 109.7(11) . . ?
C32B N3B K1B 115.4(7) . . ?
C32B N3B C33B 110.3(10) . . ?
C33B N3B K1B 110.3(5) . . ?
C34B N4B K1B 112.7(5) . . ?
C34B N4B C35B 112.3(9) . . ?
C34B N4B C36B 113.9(10) . . ?
C35B N4B K1B 98.1(5) . . ?
C35B N4B C36B 106.6(7) . . ?
C36B N4B K1B 112.0(6) . . ?
Al1B C1B K1B 173.30(19) 2_465 . ?
O1B C1B K1B 43.1(2) . . ?
O1B C1B Al1B 135.9(3) . 2_465 ?
O1B C1B C2B 120.1(4) . . ?
C2B C1B K1B 77.7(2) . . ?
C2B C1B Al1B 103.9(3) . 2_465 ?
O2B C2B K1B 47.06(19) . . ?
O2B C2B C1B 123.5(4) . . ?
O2B C2B C2B 122.6(5) . 2_465 ?
C1B C2B K1B 77.0(2) . . ?
C2B C2B K1B 166.3(4) 2_465 . ?
C2B C2B C1B 113.9(5) 2_465 . ?
C4B C3B N1B 121.4(5) . . ?
C4B C3B C8B 118.1(5) . . ?
C8B C3B N1B 120.5(5) . . ?
C3B C4B C9B 123.0(5) . . ?
C5B C4B C3B 119.5(5) . . ?
C5B C4B C9B 117.5(5) . . ?
C4B C5B H5B 118.5 . . ?
C6B C5B C4B 122.9(6) . . ?
C6B C5B H5B 118.5 . . ?
C5B C6B H6B 121.2 . . ?
C5B C6B C7B 117.7(6) . . ?
C7B C6B H6B 121.2 . . ?
C6B C7B H7B 118.5 . . ?
C6B C7B C8B 123.1(6) . . ?
C8B C7B H7B 118.5 . . ?
C3B C8B C12B 123.4(5) . . ?
C7B C8B C3B 118.7(5) . . ?
C7B C8B C12B 117.9(6) . . ?
C4B C9B H9B 108.2 . . ?
C4B C9B C10B 112.3(5) . . ?
C4B C9B C11B 111.5(6) . . ?
C10B C9B H9B 108.2 . . ?
C10B C9B C11B 108.3(6) . . ?
C11B C9B H9B 108.2 . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C9B C11B H11E 109.5 . . ?
C9B C11B H11F 109.5 . . ?
C9B C11B H11G 109.5 . . ?
H11E C11B H11F 109.5 . . ?
H11E C11B H11G 109.5 . . ?
H11F C11B H11G 109.5 . . ?
C8B C12B H12E 108.6 . . ?
C8B C12B C13B 111.2(6) . . ?
C8B C12B C14B 111.0(6) . . ?
C13B C12B H12E 108.6 . . ?
C13B C12B C14B 108.8(7) . . ?
C14B C12B H12E 108.6 . . ?
C12B C13B H13G 109.5 . . ?
C12B C13B H13H 109.5 . . ?
C12B C13B H13I 109.5 . . ?
H13G C13B H13H 109.5 . . ?
H13G C13B H13I 109.5 . . ?
H13H C13B H13I 109.5 . . ?
C12B C14B H14E 109.5 . . ?
C12B C14B H14F 109.5 . . ?
C12B C14B H14G 109.5 . . ?
H14E C14B H14F 109.5 . . ?
H14E C14B H14G 109.5 . . ?
H14F C14B H14G 109.5 . . ?
Si1B C15B H15G 109.5 . . ?
Si1B C15B H15H 109.5 . . ?
Si1B C15B H15I 109.5 . . ?
H15G C15B H15H 109.5 . . ?
H15G C15B H15I 109.5 . . ?
H15H C15B H15I 109.5 . . ?
Si1B C16B H16G 109.5 . . ?
Si1B C16B H16H 109.5 . . ?
Si1B C16B H16I 109.5 . . ?
H16G C16B H16H 109.5 . . ?
H16G C16B H16I 109.5 . . ?
H16H C16B H16I 109.5 . . ?
Si2B C17B H17G 109.5 . . ?
Si2B C17B H17H 109.5 . . ?
Si2B C17B H17I 109.5 . . ?
H17G C17B H17H 109.5 . . ?
H17G C17B H17I 109.5 . . ?
H17H C17B H17I 109.5 . . ?
Si2B C18B H18G 109.5 . . ?
Si2B C18B H18H 109.5 . . ?
Si2B C18B H18I 109.5 . . ?
H18G C18B H18H 109.5 . . ?
H18G C18B H18I 109.5 . . ?
H18H C18B H18I 109.5 . . ?
N2B C19B C20B 118.0(5) . . ?
C24B C19B N2B 121.2(5) . . ?
C24B C19B C20B 120.7(6) . . ?
C19B C20B C25B 123.4(6) . . ?
C21B C20B C19B 118.3(7) . . ?
C21B C20B C25B 118.3(6) . . ?
C20B C21B H21B 119.3 . . ?
C22B C21B C20B 121.4(7) . . ?
C22B C21B H21B 119.3 . . ?
C21B C22B H22B 119.9 . . ?
C21B C22B C23B 120.3(7) . . ?
C23B C22B H22B 119.9 . . ?
C22B C23B H23B 119.5 . . ?
C22B C23B C24B 121.0(7) . . ?
C24B C23B H23B 119.5 . . ?
C19B C24B C28B 121.5(5) . . ?
C23B C24B C19B 118.1(7) . . ?
C23B C24B C28B 120.4(6) . . ?
C20B C25B H25B 106.6 . . ?
C20B C25B C26B 113.1(6) . . ?
C20B C25B C27B 113.3(6) . . ?
C26B C25B H25B 106.6 . . ?
C27B C25B H25B 106.6 . . ?
C27B C25B C26B 110.0(5) . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25B C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
C25B C27B H27G 109.5 . . ?
H27E C27B H27F 109.5 . . ?
H27E C27B H27G 109.5 . . ?
H27F C27B H27G 109.5 . . ?
C24B C28B H28E 107.2 . . ?
C29B C28B C24B 111.0(5) . . ?
C29B C28B H28E 107.2 . . ?
C30B C28B C24B 113.3(6) . . ?
C30B C28B H28E 107.2 . . ?
C30B C28B C29B 110.7(5) . . ?
C28B C29B H29G 109.5 . . ?
C28B C29B H29H 109.5 . . ?
C28B C29B H29I 109.5 . . ?
H29G C29B H29H 109.5 . . ?
H29G C29B H29I 109.5 . . ?
H29H C29B H29I 109.5 . . ?
C28B C30B H30E 109.5 . . ?
C28B C30B H30F 109.5 . . ?
C28B C30B H30G 109.5 . . ?
H30E C30B H30F 109.5 . . ?
H30E C30B H30G 109.5 . . ?
H30F C30B H30G 109.5 . . ?
N3B C31B H31G 109.5 . . ?
N3B C31B H31H 109.5 . . ?
N3B C31B H31I 109.5 . . ?
H31G C31B H31H 109.5 . . ?
H31G C31B H31I 109.5 . . ?
H31H C31B H31I 109.5 . . ?
N3B C32B H32G 109.5 . . ?
N3B C32B H32H 109.5 . . ?
N3B C32B H32I 109.5 . . ?
H32G C32B H32H 109.5 . . ?
H32G C32B H32I 109.5 . . ?
H32H C32B H32I 109.5 . . ?
N3B C33B H33C 108.3 . . ?
N3B C33B H33D 108.3 . . ?
N3B C33B C34B 116.1(9) . . ?
H33C C33B H33D 107.4 . . ?
C34B C33B H33C 108.3 . . ?
C34B C33B H33D 108.3 . . ?
N4B C34B C33B 113.5(10) . . ?
N4B C34B H34C 108.9 . . ?
N4B C34B H34D 108.9 . . ?
C33B C34B H34C 108.9 . . ?
C33B C34B H34D 108.9 . . ?
H34C C34B H34D 107.7 . . ?
N4B C35B H35E 109.5 . . ?
N4B C35B H35F 109.5 . . ?
N4B C35B H35G 109.5 . . ?
H35E C35B H35F 109.5 . . ?
H35E C35B H35G 109.5 . . ?
H35F C35B H35G 109.5 . . ?
N4B C36B H36E 109.5 . . ?
N4B C36B H36F 109.5 . . ?
N4B C36B H36G 109.5 . . ?
H36E C36B H36F 109.5 . . ?
H36E C36B H36G 109.5 . . ?
H36F C36B H36G 109.5 . . ?
O1C K1C O2C 64.62(10) . . ?
O1C K1C N7C 87.31(17) . . ?
O1C K1C N8C 135.4(2) . . ?
O1C K1C C1C 18.29(10) . . ?
O1C K1C C2C 43.16(10) . . ?
O2C K1C N7C 150.81(17) . . ?
O2C K1C N8C 144.2(2) . . ?
O2C K1C C1C 46.33(10) . . ?
O2C K1C C2C 21.47(10) . . ?
N7C K1C N8C 62.7(2) . . ?
N7C K1C C1C 105.38(17) . . ?
N7C K1C C2C 129.83(17) . . ?
N8C K1C C1C 148.5(3) . . ?
N8C K1C C2C 155.0(3) . . ?
C1C K1C C2C 24.87(10) . . ?
O3C K2C N5C 141.73(16) . . ?
O3C K2C N6C 154.76(16) . . ?
O3C K2C C3C 21.67(10) . . ?
O3C K2C C4C 46.65(10) . . ?
O4C K2C O3C 65.30(10) . . ?
O4C K2C N5C 139.03(18) . . ?
O4C K2C N6C 95.15(17) . . ?
O4C K2C C3C 43.62(10) . . ?
O4C K2C C4C 18.65(10) . . ?
N5C K2C C3C 154.54(16) . . ?
N5C K2C C4C 151.52(18) . . ?
N6C K2C N5C 63.50(19) . . ?
N6C K2C C3C 136.35(16) . . ?
N6C K2C C4C 113.04(17) . . ?
C4C K2C C3C 24.98(10) . . ?
O3C Al1C C1C 89.11(16) . . ?
O3C Al1C N1C 114.56(19) . . ?
O3C Al1C N2C 106.80(17) . . ?
N1C Al1C C1C 116.93(18) . . ?
N1C Al1C N2C 108.47(19) . . ?
N2C Al1C C1C 119.34(18) . . ?
O2C Al2C C4C 89.04(16) . . ?
O2C Al2C N3C 107.64(17) . . ?
O2C Al2C N4C 114.32(18) . . ?
N3C Al2C C4C 123.64(17) . . ?
N3C Al2C N4C 107.90(18) . . ?
N4C Al2C C4C 113.05(18) . . ?
C1C O1C K1C 120.4(3) . . ?
Al2C O2C K1C 136.74(15) . . ?
C2C O2C K1C 111.3(2) . . ?
C2C O2C Al2C 111.1(3) . . ?
Al1C O3C K2C 136.54(15) . . ?
C3C O3C K2C 111.5(3) . . ?
C3C O3C Al1C 111.0(3) . . ?
C4C O4C K2C 119.4(3) . . ?
C61C N5C K2C 114.0(6) . . ?
C61C N5C C62C 112.3(11) . . ?
C62C N5C K2C 103.7(6) . . ?
C63C N5C K2C 106.7(5) . . ?
C63C N5C C61C 110.6(9) . . ?
C63C N5C C62C 109.1(10) . . ?
C64C N6C K2C 113.5(5) . . ?
C64C N6C C65C 107.8(9) . . ?
C64C N6C C66C 105.0(10) . . ?
C65C N6C K2C 102.8(7) . . ?
C65C N6C C66C 127.7(14) . . ?
C66C N6C K2C 100.0(8) . . ?
C67C N7C K1C 96.6(6) . . ?
C67C N7C C69C 107.4(7) . . ?
C68C N7C K1C 111.9(8) . . ?
C68C N7C C67C 117.3(14) . . ?
C68C N7C C69C 110.1(10) . . ?
C69C N7C K1C 113.0(5) . . ?
C70C N8C K1C 110.8(5) . . ?
C70C N8C C71C 102.5(11) . . ?
C71C N8C K1C 93.5(8) . . ?
C72C N8C K1C 116.9(7) . . ?
C72C N8C C70C 117.2(13) . . ?
C72C N8C C71C 112.4(15) . . ?
Al1C C1C K1C 177.6(2) . . ?
O1C C1C K1C 41.4(2) . . ?
O1C C1C Al1C 136.6(3) . . ?
O1C C1C C2C 119.2(4) . . ?
C2C C1C K1C 77.8(2) . . ?
C2C C1C Al1C 104.2(3) . . ?
O2C C2C K1C 47.22(19) . . ?
O2C C2C C1C 124.5(4) . . ?
O2C C2C C3C 121.8(4) . . ?
C1C C2C K1C 77.3(2) . . ?
C3C C2C K1C 168.4(3) . . ?
C3C C2C C1C 113.7(4) . . ?
O3C C3C K2C 46.9(2) . . ?
O3C C3C C2C 121.9(4) . . ?
O3C C3C C4C 124.3(4) . . ?
C2C C3C K2C 168.0(3) . . ?
C2C C3C C4C 113.7(4) . . ?
C4C C3C K2C 77.4(2) . . ?
Al2C C4C K2C 178.0(2) . . ?
O4C C4C K2C 42.0(2) . . ?
O4C C4C Al2C 136.5(3) . . ?
O4C C4C C3C 119.6(4) . . ?
C3C C4C K2C 77.6(2) . . ?
C3C C4C Al2C 103.9(3) . . ?
C6C C5C C10C 116.7(5) . . ?
C6C C5C N1C 121.6(5) . . ?
N1C C5C C10C 121.7(5) . . ?
C5C C6C C11C 122.5(5) . . ?
C7C C6C C5C 119.4(5) . . ?
C7C C6C C11C 118.1(6) . . ?
C6C C7C H7C 118.6 . . ?
C8C C7C C6C 122.8(6) . . ?
C8C C7C H7C 118.6 . . ?
C7C C8C H8C 120.6 . . ?
C9C C8C C7C 118.8(6) . . ?
C9C C8C H8C 120.6 . . ?
C8C C9C H9C 118.8 . . ?
C8C C9C C10C 122.3(6) . . ?
C10C C9C H9C 118.8 . . ?
C5C C10C C14C 122.9(5) . . ?
C9C C10C C5C 120.0(6) . . ?
C9C C10C C14C 117.1(6) . . ?
C6C C11C H11C 108.9 . . ?
C6C C11C C12C 110.9(6) . . ?
C6C C11C C13C 110.9(6) . . ?
C12C C11C H11C 108.9 . . ?
C12C C11C C13C 108.4(7) . . ?
C13C C11C H11C 108.9 . . ?
C11C C12C H12A 109.5 . . ?
C11C C12C H12B 109.5 . . ?
C11C C12C H12C 109.5 . . ?
H12A C12C H12B 109.5 . . ?
H12A C12C H12C 109.5 . . ?
H12B C12C H12C 109.5 . . ?
C11C C13C H13A 109.5 . . ?
C11C C13C H13B 109.5 . . ?
C11C C13C H13C 109.5 . . ?
H13A C13C H13B 109.5 . . ?
H13A C13C H13C 109.5 . . ?
H13B C13C H13C 109.5 . . ?
C10C C14C H14C 108.5 . . ?
C10C C14C C15C 109.3(6) . . ?
C10C C14C C16C 112.4(6) . . ?
C15C C14C H14C 108.5 . . ?
C16C C14C H14C 108.5 . . ?
C16C C14C C15C 109.7(6) . . ?
C14C C15C H15A 109.5 . . ?
C14C C15C H15B 109.5 . . ?
C14C C15C H15C 109.5 . . ?
H15A C15C H15B 109.5 . . ?
H15A C15C H15C 109.5 . . ?
H15B C15C H15C 109.5 . . ?
C14C C16C H16A 109.5 . . ?
C14C C16C H16B 109.5 . . ?
C14C C16C H16C 109.5 . . ?
H16A C16C H16B 109.5 . . ?
H16A C16C H16C 109.5 . . ?
H16B C16C H16C 109.5 . . ?
H18A C18C H18B 109.5 . . ?
H18A C18C H18C 109.5 . . ?
H18B C18C H18C 109.5 . . ?
Si28 C18C H18A 109.5 . . ?
Si28 C18C H18B 109.5 . . ?
Si28 C18C H18C 109.5 . . ?
C22C C21C N2C 119.0(6) . . ?
C26C C21C C22C 119.5(6) . . ?
C26C C21C N2C 121.5(5) . . ?
C21C C22C C23C 118.3(8) . . ?
C21C C22C C27C 120.8(7) . . ?
C23C C22C C27C 120.9(8) . . ?
C22C C23C H23C 119.0 . . ?
C24C C23C C22C 122.0(7) . . ?
C24C C23C H23C 119.0 . . ?
C23C C24C H24C 120.4 . . ?
C25C C24C C23C 119.2(7) . . ?
C25C C24C H24C 120.4 . . ?
C24C C25C H25C 119.3 . . ?
C24C C25C C26C 121.5(8) . . ?
C26C C25C H25C 119.3 . . ?
C21C C26C C25C 119.5(6) . . ?
C21C C26C C30C 123.0(5) . . ?
C25C C26C C30C 117.4(6) . . ?
C22C C27C H27C 108.1 . . ?
C22C C27C C28C 108.8(11) . . ?
C22C C27C C29C 113.8(7) . . ?
C28C C27C H27C 108.1 . . ?
C29C C27C H27C 108.1 . . ?
C29C C27C C28C 109.7(7) . . ?
C27C C28C H28A 109.5 . . ?
C27C C28C H28B 109.5 . . ?
C27C C28C H28C 109.5 . . ?
H28A C28C H28B 109.5 . . ?
H28A C28C H28C 109.5 . . ?
H28B C28C H28C 109.5 . . ?
C27C C29C H29A 109.5 . . ?
C27C C29C H29B 109.5 . . ?
C27C C29C H29C 109.5 . . ?
H29A C29C H29B 109.5 . . ?
H29A C29C H29C 109.5 . . ?
H29B C29C H29C 109.5 . . ?
C26C C30C H30C 107.7 . . ?
C26C C30C C31C 112.4(5) . . ?
C26C C30C C32C 110.3(5) . . ?
C31C C30C H30C 107.7 . . ?
C31C C30C C32C 110.9(5) . . ?
C32C C30C H30C 107.7 . . ?
C30C C31C H31A 109.5 . . ?
C30C C31C H31B 109.5 . . ?
C30C C31C H31C 109.5 . . ?
H31A C31C H31B 109.5 . . ?
H31A C31C H31C 109.5 . . ?
H31B C31C H31C 109.5 . . ?
C30C C32C H32A 109.5 . . ?
C30C C32C H32B 109.5 . . ?
C30C C32C H32C 109.5 . . ?
H32A C32C H32B 109.5 . . ?
H32A C32C H32C 109.5 . . ?
H32B C32C H32C 109.5 . . ?
C34C C33C C38C 118.9(5) . . ?
C34C C33C N3C 119.7(5) . . ?
C38C C33C N3C 121.4(4) . . ?
C33C C34C C39C 121.2(5) . . ?
C35C C34C C33C 118.9(6) . . ?
C35C C34C C39C 119.9(5) . . ?
C34C C35C H35C 119.1 . . ?
C36C C35C C34C 121.7(6) . . ?
C36C C35C H35C 119.1 . . ?
C35C C36C H36C 120.1 . . ?
C37C C36C C35C 119.8(5) . . ?
C37C C36C H36C 120.1 . . ?
C36C C37C H37C 119.7 . . ?
C36C C37C C38C 120.7(6) . . ?
C38C C37C H37C 119.7 . . ?
C33C C38C C42C 122.5(4) . . ?
C37C C38C C33C 120.0(5) . . ?
C37C C38C C42C 117.5(5) . . ?
C34C C39C H39C 107.7 . . ?
C34C C39C C40C 112.3(6) . . ?
C34C C39C C41C 111.0(8) . . ?
C40C C39C H39C 107.7 . . ?
C41C C39C H39C 107.7 . . ?
C41C C39C C40C 110.1(6) . . ?
C39C C40C H40A 109.5 . . ?
C39C C40C H40B 109.5 . . ?
C39C C40C H40C 109.5 . . ?
H40A C40C H40B 109.5 . . ?
H40A C40C H40C 109.5 . . ?
H40B C40C H40C 109.5 . . ?
C39C C41C H41A 109.5 . . ?
C39C C41C H41B 109.5 . . ?
C39C C41C H41C 109.5 . . ?
H41A C41C H41B 109.5 . . ?
H41A C41C H41C 109.5 . . ?
H41B C41C H41C 109.5 . . ?
C38C C42C H42C 107.9 . . ?
C43C C42C C38C 110.5(5) . . ?
C43C C42C H42C 107.9 . . ?
C44C C42C C38C 111.9(5) . . ?
C44C C42C H42C 107.9 . . ?
C44C C42C C43C 110.7(5) . . ?
C42C C43C H43A 109.5 . . ?
C42C C43C H43B 109.5 . . ?
C42C C43C H43C 109.5 . . ?
H43A C43C H43B 109.5 . . ?
H43A C43C H43C 109.5 . . ?
H43B C43C H43C 109.5 . . ?
C42C C44C H44A 109.5 . . ?
C42C C44C H44B 109.5 . . ?
C42C C44C H44C 109.5 . . ?
H44A C44C H44B 109.5 . . ?
H44A C44C H44C 109.5 . . ?
H44B C44C H44C 109.5 . . ?
C46C C45C C50C 117.7(5) . . ?
C46C C45C N4C 120.2(4) . . ?
C50C C45C N4C 122.2(5) . . ?
C45C C46C C47C 119.5(5) . . ?
C45C C46C C51C 123.6(4) . . ?
C47C C46C C51C 116.9(5) . . ?
C46C C47C H47C 119.0 . . ?
C48C C47C C46C 121.9(6) . . ?
C48C C47C H47C 119.0 . . ?
C47C C48C H48C 120.3 . . ?
C49C C48C C47C 119.5(5) . . ?
C49C C48C H48C 120.3 . . ?
C48C C49C H49C 118.7 . . ?
C48C C49C C50C 122.6(6) . . ?
C50C C49C H49C 118.7 . . ?
C45C C50C C54C 123.5(5) . . ?
C49C C50C C45C 118.8(6) . . ?
C49C C50C C54C 117.6(5) . . ?
C46C C51C H51C 108.0 . . ?
C46C C51C C53C 111.1(5) . . ?
C52C C51C C46C 112.5(5) . . ?
C52C C51C H51C 108.0 . . ?
C52C C51C C53C 109.1(5) . . ?
C53C C51C H51C 108.0 . . ?
C51C C52C H52A 109.5 . . ?
C51C C52C H52B 109.5 . . ?
C51C C52C H52C 109.5 . . ?
H52A C52C H52B 109.5 . . ?
H52A C52C H52C 109.5 . . ?
H52B C52C H52C 109.5 . . ?
C51C C53C H53A 109.5 . . ?
C51C C53C H53B 109.5 . . ?
C51C C53C H53C 109.5 . . ?
H53A C53C H53B 109.5 . . ?
H53A C53C H53C 109.5 . . ?
H53B C53C H53C 109.5 . . ?
C50C C54C H54C 108.2 . . ?
C50C C54C C55C 113.4(6) . . ?
C50C C54C C56C 109.8(6) . . ?
C55C C54C H54C 108.2 . . ?
C55C C54C C56C 108.8(6) . . ?
C56C C54C H54C 108.2 . . ?
C54C C55C H55A 109.5 . . ?
C54C C55C H55B 109.5 . . ?
C54C C55C H55C 109.5 . . ?
H55A C55C H55B 109.5 . . ?
H55A C55C H55C 109.5 . . ?
H55B C55C H55C 109.5 . . ?
C54C C56C H56A 109.5 . . ?
C54C C56C H56B 109.5 . . ?
C54C C56C H56C 109.5 . . ?
H56A C56C H56B 109.5 . . ?
H56A C56C H56C 109.5 . . ?
H56B C56C H56C 109.5 . . ?
H58A C58C H58B 109.5 . . ?
H58A C58C H58C 109.5 . . ?
H58B C58C H58C 109.5 . . ?
Si4C C58C H58A 109.5 . . ?
Si4C C58C H58B 109.5 . . ?
Si4C C58C H58C 109.5 . . ?
N5C C61C H61A 109.5 . . ?
N5C C61C H61B 109.5 . . ?
N5C C61C H61C 109.5 . . ?
H61A C61C H61B 109.5 . . ?
H61A C61C H61C 109.5 . . ?
H61B C61C H61C 109.5 . . ?
N5C C62C H62A 109.5 . . ?
N5C C62C H62B 109.5 . . ?
N5C C62C H62C 109.5 . . ?
H62A C62C H62B 109.5 . . ?
H62A C62C H62C 109.5 . . ?
H62B C62C H62C 109.5 . . ?
N5C C63C H63A 107.8 . . ?
N5C C63C H63B 107.8 . . ?
N5C C63C C64C 118.2(9) . . ?
H63A C63C H63B 107.1 . . ?
C64C C63C H63A 107.8 . . ?
C64C C63C H63B 107.8 . . ?
N6C C64C H64A 108.4 . . ?
N6C C64C H64B 108.4 . . ?
C63C C64C N6C 115.6(7) . . ?
C63C C64C H64A 108.4 . . ?
C63C C64C H64B 108.4 . . ?
H64A C64C H64B 107.4 . . ?
N6C C65C H65A 109.5 . . ?
N6C C65C H65B 109.5 . . ?
N6C C65C H65C 109.5 . . ?
H65A C65C H65B 109.5 . . ?
H65A C65C H65C 109.5 . . ?
H65B C65C H65C 109.5 . . ?
N6C C66C H66A 109.5 . . ?
N6C C66C H66B 109.5 . . ?
N6C C66C H66C 109.5 . . ?
H66A C66C H66B 109.5 . . ?
H66A C66C H66C 109.5 . . ?
H66B C66C H66C 109.5 . . ?
N7C C67C H67A 109.5 . . ?
N7C C67C H67B 109.5 . . ?
N7C C67C H67C 109.5 . . ?
H67A C67C H67B 109.5 . . ?
H67A C67C H67C 109.5 . . ?
H67B C67C H67C 109.5 . . ?
N7C C68C H68A 109.5 . . ?
N7C C68C H68B 109.5 . . ?
N7C C68C H68C 109.5 . . ?
H68A C68C H68B 109.5 . . ?
H68A C68C H68C 109.5 . . ?
H68B C68C H68C 109.5 . . ?
N7C C69C H69A 108.3 . . ?
N7C C69C H69B 108.3 . . ?
H69A C69C H69B 107.4 . . ?
C70C C69C N7C 115.9(7) . . ?
C70C C69C H69A 108.3 . . ?
C70C C69C H69B 108.3 . . ?
N8C C70C H70A 107.7 . . ?
N8C C70C H70B 107.7 . . ?
C69C C70C N8C 118.6(9) . . ?
C69C C70C H70A 107.7 . . ?
C69C C70C H70B 107.7 . . ?
H70A C70C H70B 107.1 . . ?
N8C C71C H71A 109.5 . . ?
N8C C71C H71B 109.5 . . ?
N8C C71C H71C 109.5 . . ?
H71A C71C H71B 109.5 . . ?
H71A C71C H71C 109.5 . . ?
H71B C71C H71C 109.5 . . ?
N8C C72C H72A 109.5 . . ?
N8C C72C H72B 109.5 . . ?
N8C C72C H72C 109.5 . . ?
H72A C72C H72B 109.5 . . ?
H72A C72C H72C 109.5 . . ?
H72B C72C H72C 109.5 . . ?
O5C Si2C N2C 106.2(2) . . ?
O5C Si2C C19C 104.4(3) . . ?
O5C Si2C C20C 108.8(3) . . ?
N2C Si2C C19C 115.2(2) . . ?
N2C Si2C C20C 111.2(3) . . ?
C20C Si2C C19C 110.6(3) . . ?
O6C Si3C N3C 107.07(19) . . ?
O6C Si3C C59C 104.0(3) . . ?
O6C Si3C C60C 109.7(3) . . ?
N3C Si3C C59C 114.8(2) . . ?
N3C Si3C C60C 110.8(2) . . ?
C60C Si3C C59C 110.0(3) . . ?
O6C Si4C C58C 104.3(3) . . ?
O6C Si4C N4C 106.6(2) . . ?
O6C Si4C C57C 107.1(3) . . ?
N4C Si4C C58C 118.0(3) . . ?
N4C Si4C C57C 111.1(3) . . ?
C57C Si4C C58C 109.0(4) . . ?
O5C Si28 C18C 102.1(4) . . ?
O5C Si28 N1C 107.9(2) . . ?
O5C Si28 C17C 107.8(4) . . ?
N1C Si28 C18C 117.7(4) . . ?
N1C Si28 C17C 110.6(4) . . ?
C17C Si28 C18C 110.0(6) . . ?
Si2C O5C Si28 135.7(2) . . ?
Si3C O6C Si4C 135.0(2) . . ?
C5C N1C Al1C 118.1(3) . . ?
C5C N1C Si28 119.6(3) . . ?
Si28 N1C Al1C 122.0(2) . . ?
C21C N2C Al1C 118.1(3) . . ?
C21C N2C Si2C 123.8(3) . . ?
Si2C N2C Al1C 117.7(2) . . ?
C33C N3C Al2C 119.1(3) . . ?
C33C N3C Si3C 122.7(3) . . ?
Si3C N3C Al2C 117.4(2) . . ?
C45C N4C Al2C 116.0(3) . . ?
C45C N4C Si4C 121.9(3) . . ?
Si4C N4C Al2C 121.5(2) . . ?
Si28 C17C H17A 109.5 . . ?
Si28 C17C H17B 109.5 . . ?
Si28 C17C H17C 109.5 . . ?
H17A C17C H17B 109.5 . . ?
H17A C17C H17C 109.5 . . ?
H17B C17C H17C 109.5 . . ?
Si2C C19C H19A 109.5 . . ?
Si2C C19C H19B 109.5 . . ?
Si2C C19C H19C 109.5 . . ?
H19A C19C H19B 109.5 . . ?
H19A C19C H19C 109.5 . . ?
H19B C19C H19C 109.5 . . ?
Si2C C20C H20A 109.5 . . ?
Si2C C20C H20B 109.5 . . ?
Si2C C20C H20C 109.5 . . ?
H20A C20C H20B 109.5 . . ?
H20A C20C H20C 109.5 . . ?
H20B C20C H20C 109.5 . . ?
Si4C C57C H57A 109.5 . . ?
Si4C C57C H57B 109.5 . . ?
Si4C C57C H57C 109.5 . . ?
H57A C57C H57B 109.5 . . ?
H57A C57C H57C 109.5 . . ?
H57B C57C H57C 109.5 . . ?
Si3C C59C H59A 109.5 . . ?
Si3C C59C H59B 109.5 . . ?
Si3C C59C H59C 109.5 . . ?
H59A C59C H59B 109.5 . . ?
H59A C59C H59C 109.5 . . ?
H59B C59C H59C 109.5 . . ?
Si3C C60C H60A 109.5 . . ?
Si3C C60C H60B 109.5 . . ?
Si3C C60C H60C 109.5 . . ?
H60A C60C H60B 109.5 . . ?
H60A C60C H60C 109.5 . . ?
H60B C60C H60C 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
C1S C2S H2SA 108.8 . . ?
C1S C2S H2SB 108.8 . . ?
C1S C2S C3S 114.0(8) . . ?
H2SA C2S H2SB 107.7 . . ?
C3S C2S H2SA 108.8 . . ?
C3S C2S H2SB 108.8 . . ?
C2S C3S H3SA 108.2 . . ?
C2S C3S H3SB 108.2 . . ?
H3SA C3S H3SB 107.4 . . ?
C4S C3S C2S 116.2(7) . . ?
C4S C3S H3SA 108.2 . . ?
C4S C3S H3SB 108.2 . . ?
C3S C4S H4SA 108.5 . . ?
C3S C4S H4SB 108.5 . . ?
C3S C4S C5S 115.2(7) . . ?
H4SA C4S H4SB 107.5 . . ?
C5S C4S H4SA 108.5 . . ?
C5S C4S H4SB 108.5 . . ?
C4S C5S H5SA 108.6 . . ?
C4S C5S H5SB 108.6 . . ?
H5SA C5S H5SB 107.5 . . ?
C6S C5S C4S 114.8(9) . . ?
C6S C5S H5SA 108.6 . . ?
C6S C5S H5SB 108.6 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C04N C04N H04A 108.5 2_576 . ?
C04N C04N H04B 108.5 2_576 . ?
C04N C04N C04Z 115.1(10) 2_576 . ?
H04A C04N H04B 107.5 . . ?
C04Z C04N H04A 108.5 . . ?
C04Z C04N H04B 108.5 . . ?
C04N C04Z H04C 108.7 . . ?
C04N C04Z H04D 108.7 . . ?
H04C C04Z H04D 107.6 . . ?
C05L C04Z C04N 114.3(10) . . ?
C05L C04Z H04C 108.7 . . ?
C05L C04Z H04D 108.7 . . ?
C04Z C05L H05A 109.5 . . ?
C04Z C05L H05B 109.5 . . ?
C04Z C05L H05C 109.5 . . ?
H05A C05L H05B 109.5 . . ?
H05A C05L H05C 109.5 . . ?
H05B C05L H05C 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C8S C7S H7SA 109.5 . . ?
C8S C7S H7SB 109.5 . . ?
C8S C7S H7SC 109.5 . . ?
C7S C8S H8SA 107.5 . . ?
C7S C8S H8SB 107.5 . . ?
H8SA C8S H8SB 107.0 . . ?
C9S C8S C7S 119(2) . . ?
C9S C8S H8SA 107.5 . . ?
C9S C8S H8SB 107.5 . . ?
C8S C9S H9SA 106.0 . . ?
C8S C9S H9SB 106.0 . . ?
H9SA C9S H9SB 106.3 . . ?
C10S C9S C8S 125.2(17) . . ?
C10S C9S H9SA 106.0 . . ?
C10S C9S H9SB 106.0 . . ?
C9S C10S H10G 106.6 . . ?
C9S C10S H10H 106.6 . . ?
C9S C10S C11S 122.8(11) . . ?
H10G C10S H10H 106.6 . . ?
C11S C10S H10G 106.6 . . ?
C11S C10S H10H 106.6 . . ?
C10S C11S H11H 107.4 . . ?
C10S C11S H11I 107.4 . . ?
H11H C11S H11I 106.9 . . ?
C12S C11S C10S 119.8(11) . . ?
C12S C11S H11H 107.4 . . ?
C12S C11S H11I 107.4 . . ?
C11S C12S H12F 109.5 . . ?
C11S C12S H12G 109.5 . . ?
C11S C12S H12H 109.5 . . ?
H12F C12S H12G 109.5 . . ?
H12F C12S H12H 109.5 . . ?
H12G C12S H12H 109.5 . . ?
H13J C13S H13K 109.5 . . ?
H13J C13S H13L 109.5 . . ?
H13K C13S H13L 109.5 . . ?
C14S C13S H13J 109.5 . . ?
C14S C13S H13K 109.5 . . ?
C14S C13S H13L 109.5 . . ?
C13S C14S H14H 109.3 . . ?
C13S C14S H14I 109.3 . . ?
H14H C14S H14I 108.0 . . ?
C15S C14S C13S 111.5(15) . . ?
C15S C14S H14H 109.3 . . ?
C15S C14S H14I 109.3 . . ?
C14S C15S C15S 150.0(19) . 2_677 ?
C14S C15S H15J 99.2 . . ?
C14S C15S H15K 99.2 . . ?
C15S C15S H15J 99.2 2_677 . ?
C15S C15S H15K 99.2 2_677 . ?
H15J C15S H15K 104.0 . . ?
H16J C16S H16K 109.5 . . ?
H16J C16S H16L 109.5 . . ?
H16K C16S H16L 109.5 . . ?
C17S C16S H16J 109.5 . . ?
C17S C16S H16K 109.5 . . ?
C17S C16S H16L 109.5 . . ?
C16S C17S H17J 111.3 . . ?
C16S C17S H17K 111.3 . . ?
H17J C17S H17K 109.2 . . ?
C18S C17S C16S 102.3(15) . . ?
C18S C17S H17J 111.3 . . ?
C18S C17S H17K 111.3 . . ?
C17S C18S C18S 124(2) . 2_666 ?
C17S C18S H18J 106.3 . . ?
C17S C18S H18K 106.3 . . ?
C18S C18S H18J 106.3 2_666 . ?
C18S C18S H18K 106.3 2_666 . ?
H18J C18S H18K 106.4 . . ?
C19S C19S H19D 107.9 2_565 . ?
C19S C19S H19E 107.9 2_565 . ?
H19D C19S H19E 107.2 . . ?
C20S C19S C19S 117.4(10) . 2_565 ?
C20S C19S H19D 107.9 . . ?
C20S C19S H19E 107.9 . . ?
C19S C20S H20D 108.9 . . ?
C19S C20S H20E 108.9 . . ?
H20D C20S H20E 107.8 . . ?
C21S C20S C19S 113.2(9) . . ?
C21S C20S H20D 108.9 . . ?
C21S C20S H20E 108.9 . . ?
C20S C21S H21C 109.5 . . ?
C20S C21S H21D 109.5 . . ?
C20S C21S H21E 109.5 . . ?
H21C C21S H21D 109.5 . . ?
H21C C21S H21E 109.5 . . ?
H21D C21S H21E 109.5 . . ?
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
K1A O1A 2.601(4) . ?
K1A O2A 2.664(3) . ?
K1A N3A 2.843(6) . ?
K1A N4A 2.857(6) . ?
K1A C1A 3.384(4) . ?
K1A C2A 3.394(5) . ?
Al1A O2A 1.828(3) . ?
Al1A C1A 2.042(5) 2_577 ?
Al1A N1A 1.854(4) . ?
Al1A N2A 1.850(4) . ?
O1A C1A 1.249(6) . ?
O2A C2A 1.360(5) . ?
N3A C31A 1.475(11) . ?
N3A C32A 1.450(11) . ?
N3A C33A 1.479(9) . ?
N4A C34A 1.474(10) . ?
N4A C35A 1.407(12) . ?
N4A C36A 1.450(11) . ?
C1A C2A 1.482(5) . ?
C2A C2A 1.371(9) 2_577 ?
C3A C4A 1.422(7) . ?
C3A C8A 1.408(7) . ?
C3A N1A 1.443(6) . ?
C4A C5A 1.393(8) . ?
C4A C9A 1.514(8) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.378(9) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.376(9) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.390(8) . ?
C8A C12A 1.527(8) . ?
C9A H9A 0.9800 . ?
C9A C10A 1.529(7) . ?
C9A C11A 1.531(9) . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11D 0.9600 . ?
C12A H12D 0.9800 . ?
C12A C13A 1.532(10) . ?
C12A C14A 1.543(9) . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C14A H14A 0.9600 . ?
C14A H14B 0.9600 . ?
C14A H14D 0.9600 . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C15A Si1A 1.868(9) . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C18A Si2A 1.859(6) . ?
C19A C20A 1.407(8) . ?
C19A C24A 1.421(8) . ?
C19A N2A 1.448(7) . ?
C20A C21A 1.407(9) . ?
C20A C25A 1.494(9) . ?
C21A H21A 0.9300 . ?
C21A C22A 1.367(14) . ?
C22A H22A 0.9300 . ?
C22A C23A 1.364(14) . ?
C23A H23A 0.9300 . ?
C23A C24A 1.407(12) . ?
C24A C28A 1.538(12) . ?
C25A H25A 0.9800 . ?
C25A C26A 1.524(7) . ?
C25A C27A 1.531(8) . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27D 0.9600 . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
C29A C28A 1.502(10) . ?
C30A H30A 0.9600 . ?
C30A H30B 0.9600 . ?
C30A H30D 0.9600 . ?
C30A C28A 1.547(10) . ?
C31A H31D 0.9600 . ?
C31A H31E 0.9600 . ?
C31A H31F 0.9600 . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 0.9600 . ?
C33A H33A 0.9700 . ?
C33A H33B 0.9700 . ?
C33A C34A 1.483(12) . ?
C34A H34A 0.9700 . ?
C34A H34B 0.9700 . ?
C35A H35A 0.9600 . ?
C35A H35B 0.9600 . ?
C35A H35D 0.9600 . ?
C36A H36A 0.9600 . ?
C36A H36B 0.9600 . ?
C36A H36D 0.9600 . ?
Si1A O3A 1.634(4) . ?
Si1A N1A 1.731(4) . ?
Si1A C16A 1.854(8) . ?
Si2A O3A 1.628(4) . ?
Si2A N2A 1.722(4) . ?
Si2A C17A 1.862(6) . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C28A H28D 0.9800 . ?
K1B O1B 2.609(4) . ?
K1B O2B 2.655(3) . ?
K1B N3B 2.827(7) . ?
K1B N4B 2.822(6) . ?
K1B C1B 3.375(4) . ?
K1B C2B 3.384(4) . ?
Si1B O011 1.640(5) . ?
Si1B N1B 1.733(4) . ?
Si1B C15B 1.867(9) . ?
Si1B C16B 1.867(10) . ?
Si2B O011 1.620(5) . ?
Si2B N2B 1.721(4) . ?
Si2B C17B 1.857(6) . ?
Si2B C18B 1.842(7) . ?
Al1B O2B 1.830(3) . ?
Al1B N1B 1.857(4) . ?
Al1B N2B 1.850(4) . ?
Al1B C1B 2.050(4) 2_465 ?
O1B C1B 1.244(6) . ?
O2B C2B 1.351(5) . ?
N1B C3B 1.433(7) . ?
N2B C19B 1.415(7) . ?
N3B C31B 1.460(14) . ?
N3B C32B 1.467(16) . ?
N3B C33B 1.494(12) . ?
N4B C34B 1.411(12) . ?
N4B C35B 1.439(10) . ?
N4B C36B 1.462(12) . ?
C1B C2B 1.484(5) . ?
C2B C2B 1.370(9) 2_465 ?
C3B C4B 1.420(7) . ?
C3B C8B 1.424(8) . ?
C4B C5B 1.382(8) . ?
C4B C9B 1.508(8) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.367(10) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.379(10) . ?
C7B H7B 0.9300 . ?
C7B C8B 1.387(8) . ?
C8B C12B 1.514(8) . ?
C9B H9B 0.9800 . ?
C9B C10B 1.517(9) . ?
C9B C11B 1.556(8) . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C11B H11G 0.9600 . ?
C12B H12E 0.9800 . ?
C12B C13B 1.531(10) . ?
C12B C14B 1.538(10) . ?
C13B H13G 0.9600 . ?
C13B H13H 0.9600 . ?
C13B H13I 0.9600 . ?
C14B H14E 0.9600 . ?
C14B H14F 0.9600 . ?
C14B H14G 0.9600 . ?
C15B H15G 0.9600 . ?
C15B H15H 0.9600 . ?
C15B H15I 0.9600 . ?
C16B H16G 0.9600 . ?
C16B H16H 0.9600 . ?
C16B H16I 0.9600 . ?
C17B H17G 0.9600 . ?
C17B H17H 0.9600 . ?
C17B H17I 0.9600 . ?
C18B H18G 0.9600 . ?
C18B H18H 0.9600 . ?
C18B H18I 0.9600 . ?
C19B C20B 1.423(8) . ?
C19B C24B 1.400(8) . ?
C20B C21B 1.377(10) . ?
C20B C25B 1.504(9) . ?
C21B H21B 0.9300 . ?
C21B C22B 1.372(12) . ?
C22B H22B 0.9300 . ?
C22B C23B 1.381(12) . ?
C23B H23B 0.9300 . ?
C23B C24B 1.398(9) . ?
C24B C28B 1.530(10) . ?
C25B H25B 0.9800 . ?
C25B C26B 1.549(9) . ?
C25B C27B 1.535(8) . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9600 . ?
C27B H27G 0.9600 . ?
C28B H28E 0.9800 . ?
C28B C29B 1.525(8) . ?
C28B C30B 1.508(8) . ?
C29B H29G 0.9600 . ?
C29B H29H 0.9600 . ?
C29B H29I 0.9600 . ?
C30B H30E 0.9600 . ?
C30B H30F 0.9600 . ?
C30B H30G 0.9600 . ?
C31B H31G 0.9600 . ?
C31B H31H 0.9600 . ?
C31B H31I 0.9600 . ?
C32B H32G 0.9600 . ?
C32B H32H 0.9600 . ?
C32B H32I 0.9600 . ?
C33B H33C 0.9700 . ?
C33B H33D 0.9700 . ?
C33B C34B 1.52(2) . ?
C34B H34C 0.9700 . ?
C34B H34D 0.9700 . ?
C35B H35E 0.9600 . ?
C35B H35F 0.9600 . ?
C35B H35G 0.9600 . ?
C36B H36E 0.9600 . ?
C36B H36F 0.9600 . ?
C36B H36G 0.9600 . ?
K1C O1C 2.624(4) . ?
K1C O2C 2.705(3) . ?
K1C N7C 2.868(6) . ?
K1C N8C 2.898(7) . ?
K1C C1C 3.426(4) . ?
K1C C2C 3.433(4) . ?
K2C O3C 2.672(3) . ?
K2C O4C 2.614(4) . ?
K2C N5C 2.924(6) . ?
K2C N6C 2.814(7) . ?
K2C C3C 3.409(4) . ?
K2C C4C 3.406(4) . ?
Al1C O3C 1.822(3) . ?
Al1C C1C 2.034(4) . ?
Al1C N1C 1.843(4) . ?
Al1C N2C 1.848(4) . ?
Al2C O2C 1.817(3) . ?
Al2C C4C 2.037(4) . ?
Al2C N3C 1.842(4) . ?
Al2C N4C 1.866(4) . ?
O1C C1C 1.246(5) . ?
O2C C2C 1.349(5) . ?
O3C C3C 1.353(5) . ?
O4C C4C 1.250(5) . ?
N5C C61C 1.432(12) . ?
N5C C62C 1.497(14) . ?
N5C C63C 1.428(11) . ?
N6C C64C 1.475(10) . ?
N6C C65C 1.495(15) . ?
N6C C66C 1.553(19) . ?
N7C C67C 1.472(11) . ?
N7C C68C 1.409(13) . ?
N7C C69C 1.485(10) . ?
N8C C70C 1.458(12) . ?
N8C C71C 1.64(2) . ?
N8C C72C 1.382(19) . ?
C1C C2C 1.477(6) . ?
C2C C3C 1.392(6) . ?
C3C C4C 1.474(6) . ?
C5C C6C 1.416(8) . ?
C5C C10C 1.439(8) . ?
C5C N1C 1.435(6) . ?
C6C C7C 1.395(8) . ?
C6C C11C 1.510(9) . ?
C7C H7C 0.9300 . ?
C7C C8C 1.373(10) . ?
C8C H8C 0.9300 . ?
C8C C9C 1.339(11) . ?
C9C H9C 0.9300 . ?
C9C C10C 1.396(9) . ?
C10C C14C 1.511(9) . ?
C11C H11C 0.9800 . ?
C11C C12C 1.516(11) . ?
C11C C13C 1.547(9) . ?
C12C H12A 0.9600 . ?
C12C H12B 0.9600 . ?
C12C H12C 0.9600 . ?
C13C H13A 0.9600 . ?
C13C H13B 0.9600 . ?
C13C H13C 0.9600 . ?
C14C H14C 0.9800 . ?
C14C C15C 1.558(9) . ?
C14C C16C 1.525(11) . ?
C15C H15A 0.9600 . ?
C15C H15B 0.9600 . ?
C15C H15C 0.9600 . ?
C16C H16A 0.9600 . ?
C16C H16B 0.9600 . ?
C16C H16C 0.9600 . ?
C18C H18A 0.9600 . ?
C18C H18B 0.9600 . ?
C18C H18C 0.9600 . ?
C18C Si28 1.896(11) . ?
C21C C22C 1.397(8) . ?
C21C C26C 1.393(8) . ?
C21C N2C 1.442(6) . ?
C22C C23C 1.414(12) . ?
C22C C27C 1.512(13) . ?
C23C H23C 0.9300 . ?
C23C C24C 1.367(14) . ?
C24C H24C 0.9300 . ?
C24C C25C 1.352(12) . ?
C25C H25C 0.9300 . ?
C25C C26C 1.408(8) . ?
C26C C30C 1.514(8) . ?
C27C H27C 0.9800 . ?
C27C C28C 1.529(14) . ?
C27C C29C 1.523(13) . ?
C28C H28A 0.9600 . ?
C28C H28B 0.9600 . ?
C28C H28C 0.9600 . ?
C29C H29A 0.9600 . ?
C29C H29B 0.9600 . ?
C29C H29C 0.9600 . ?
C30C H30C 0.9800 . ?
C30C C31C 1.525(8) . ?
C30C C32C 1.541(8) . ?
C31C H31A 0.9600 . ?
C31C H31B 0.9600 . ?
C31C H31C 0.9600 . ?
C32C H32A 0.9600 . ?
C32C H32B 0.9600 . ?
C32C H32C 0.9600 . ?
C33C C34C 1.410(7) . ?
C33C C38C 1.411(7) . ?
C33C N3C 1.436(6) . ?
C34C C35C 1.395(8) . ?
C34C C39C 1.505(9) . ?
C35C H35C 0.9300 . ?
C35C C36C 1.376(10) . ?
C36C H36C 0.9300 . ?
C36C C37C 1.369(9) . ?
C37C H37C 0.9300 . ?
C37C C38C 1.397(7) . ?
C38C C42C 1.538(8) . ?
C39C H39C 0.9800 . ?
C39C C40C 1.534(11) . ?
C39C C41C 1.513(12) . ?
C40C H40A 0.9600 . ?
C40C H40B 0.9600 . ?
C40C H40C 0.9600 . ?
C41C H41A 0.9600 . ?
C41C H41B 0.9600 . ?
C41C H41C 0.9600 . ?
C42C H42C 0.9800 . ?
C42C C43C 1.531(8) . ?
C42C C44C 1.518(9) . ?
C43C H43A 0.9600 . ?
C43C H43B 0.9600 . ?
C43C H43C 0.9600 . ?
C44C H44A 0.9600 . ?
C44C H44B 0.9600 . ?
C44C H44C 0.9600 . ?
C45C C46C 1.398(7) . ?
C45C C50C 1.435(7) . ?
C45C N4C 1.437(6) . ?
C46C C47C 1.414(7) . ?
C46C C51C 1.524(8) . ?
C47C H47C 0.9300 . ?
C47C C48C 1.352(10) . ?
C48C H48C 0.9300 . ?
C48C C49C 1.340(10) . ?
C49C H49C 0.9300 . ?
C49C C50C 1.404(8) . ?
C50C C54C 1.512(9) . ?
C51C H51C 0.9800 . ?
C51C C52C 1.512(9) . ?
C51C C53C 1.547(8) . ?
C52C H52A 0.9600 . ?
C52C H52B 0.9600 . ?
C52C H52C 0.9600 . ?
C53C H53A 0.9600 . ?
C53C H53B 0.9600 . ?
C53C H53C 0.9600 . ?
C54C H54C 0.9800 . ?
C54C C55C 1.543(9) . ?
C54C C56C 1.550(10) . ?
C55C H55A 0.9600 . ?
C55C H55B 0.9600 . ?
C55C H55C 0.9600 . ?
C56C H56A 0.9600 . ?
C56C H56B 0.9600 . ?
C56C H56C 0.9600 . ?
C58C H58A 0.9600 . ?
C58C H58B 0.9600 . ?
C58C H58C 0.9600 . ?
C58C Si4C 1.884(7) . ?
C61C H61A 0.9600 . ?
C61C H61B 0.9600 . ?
C61C H61C 0.9600 . ?
C62C H62A 0.9600 . ?
C62C H62B 0.9600 . ?
C62C H62C 0.9600 . ?
C63C H63A 0.9700 . ?
C63C H63B 0.9700 . ?
C63C C64C 1.433(13) . ?
C64C H64A 0.9700 . ?
C64C H64B 0.9700 . ?
C65C H65A 0.9600 . ?
C65C H65B 0.9600 . ?
C65C H65C 0.9600 . ?
C66C H66A 0.9600 . ?
C66C H66B 0.9600 . ?
C66C H66C 0.9600 . ?
C67C H67A 0.9600 . ?
C67C H67B 0.9600 . ?
C67C H67C 0.9600 . ?
C68C H68A 0.9600 . ?
C68C H68B 0.9600 . ?
C68C H68C 0.9600 . ?
C69C H69A 0.9700 . ?
C69C H69B 0.9700 . ?
C69C C70C 1.403(13) . ?
C70C H70A 0.9700 . ?
C70C H70B 0.9700 . ?
C71C H71A 0.9600 . ?
C71C H71B 0.9600 . ?
C71C H71C 0.9600 . ?
C72C H72A 0.9600 . ?
C72C H72B 0.9600 . ?
C72C H72C 0.9600 . ?
Si2C O5C 1.624(4) . ?
Si2C N2C 1.729(4) . ?
Si2C C19C 1.870(7) . ?
Si2C C20C 1.869(7) . ?
Si3C O6C 1.612(4) . ?
Si3C N3C 1.729(4) . ?
Si3C C59C 1.893(6) . ?
Si3C C60C 1.882(6) . ?
Si4C O6C 1.659(4) . ?
Si4C N4C 1.722(4) . ?
Si4C C57C 1.853(6) . ?
Si28 O5C 1.646(4) . ?
Si28 N1C 1.735(4) . ?
Si28 C17C 1.864(9) . ?
C17C H17A 0.9600 . ?
C17C H17B 0.9600 . ?
C17C H17C 0.9600 . ?
C19C H19A 0.9600 . ?
C19C H19B 0.9600 . ?
C19C H19C 0.9600 . ?
C20C H20A 0.9600 . ?
C20C H20B 0.9600 . ?
C20C H20C 0.9600 . ?
C57C H57A 0.9600 . ?
C57C H57B 0.9600 . ?
C57C H57C 0.9600 . ?
C59C H59A 0.9600 . ?
C59C H59B 0.9600 . ?
C59C H59C 0.9600 . ?
C60C H60A 0.9600 . ?
C60C H60B 0.9600 . ?
C60C H60C 0.9600 . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?
C1S C2S 1.498(12) . ?
C2S H2SA 0.9700 . ?
C2S H2SB 0.9700 . ?
C2S C3S 1.506(12) . ?
C3S H3SA 0.9700 . ?
C3S H3SB 0.9700 . ?
C3S C4S 1.503(11) . ?
C4S H4SA 0.9700 . ?
C4S H4SB 0.9700 . ?
C4S C5S 1.511(13) . ?
C5S H5SA 0.9700 . ?
C5S H5SB 0.9700 . ?
C5S C6S 1.504(12) . ?
C6S H6SA 0.9600 . ?
C6S H6SB 0.9600 . ?
C6S H6SC 0.9600 . ?
C04N C04N 1.46(2) 2_576 ?
C04N H04A 0.9700 . ?
C04N H04B 0.9700 . ?
C04N C04Z 1.520(15) . ?
C04Z H04C 0.9700 . ?
C04Z H04D 0.9700 . ?
C04Z C05L 1.502(17) . ?
C05L H05A 0.9600 . ?
C05L H05B 0.9600 . ?
C05L H05C 0.9600 . ?
C7S H7SA 0.9600 . ?
C7S H7SB 0.9600 . ?
C7S H7SC 0.9600 . ?
C7S C8S 1.486(10) . ?
C8S H8SA 0.9700 . ?
C8S H8SB 0.9700 . ?
C8S C9S 1.453(9) . ?
C9S H9SA 0.9700 . ?
C9S H9SB 0.9700 . ?
C9S C10S 1.450(9) . ?
C10S H10G 0.9700 . ?
C10S H10H 0.9700 . ?
C10S C11S 1.496(9) . ?
C11S H11H 0.9700 . ?
C11S H11I 0.9700 . ?
C11S C12S 1.476(9) . ?
C12S H12F 0.9600 . ?
C12S H12G 0.9600 . ?
C12S H12H 0.9600 . ?
C13S H13J 0.9600 . ?
C13S H13K 0.9600 . ?
C13S H13L 0.9600 . ?
C13S C14S 1.480(10) . ?
C14S H14H 0.9700 . ?
C14S H14I 0.9700 . ?
C14S C15S 1.478(10) . ?
C15S C15S 1.482(9) 2_677 ?
C15S H15J 0.9700 . ?
C15S H15K 0.9700 . ?
C16S H16J 0.9600 . ?
C16S H16K 0.9600 . ?
C16S H16L 0.9600 . ?
C16S C17S 1.485(10) . ?
C17S H17J 0.9700 . ?
C17S H17K 0.9700 . ?
C17S C18S 1.465(10) . ?
C18S C18S 1.486(10) 2_666 ?
C18S H18J 0.9700 . ?
C18S H18K 0.9700 . ?
C19S C19S 1.511(16) 2_565 ?
C19S H19D 0.9700 . ?
C19S H19E 0.9700 . ?
C19S C20S 1.485(11) . ?
C20S H20D 0.9700 . ?
C20S H20E 0.9700 . ?
C20S C21S 1.470(14) . ?
C21S H21C 0.9600 . ?
C21S H21D 0.9600 . ?
C21S H21E 0.9600 . ?
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
K1A O1A C1A Al1A -170.1(3) . . . 2_577 ?
K1A O1A C1A C2A 10.0(5) . . . . ?
K1A O2A C2A C1A -10.8(5) . . . . ?
K1A O2A C2A C2A 167.0(4) . . . 2_577 ?
K1A N3A C33A C34A 44.3(9) . . . . ?
K1A N4A C34A C33A 37.2(9) . . . . ?
K1A C1A C2A O2A 8.1(4) . . . . ?
K1A C1A C2A C2A -169.8(5) . . . 2_577 ?
Al1A O2A C2A K1A -166.1(3) . . . . ?
Al1A O2A C2A C1A -176.9(3) . . . . ?
Al1A O2A C2A C2A 0.8(6) . . . 2_577 ?
Al1A C1A C2A K1A 173.2(2) 2_577 . . . ?
Al1A C1A C2A O2A -178.7(3) 2_577 . . . ?
Al1A C1A C2A C2A 3.4(5) 2_577 . . 2_577 ?
O1A C1A C2A K1A -6.9(4) . . . . ?
O1A C1A C2A O2A 1.3(6) . . . . ?
O1A C1A C2A C2A -176.7(5) . . . 2_577 ?
O2A Al1A N1A C3A 58.5(4) . . . . ?
O2A Al1A N1A Si1A -125.0(3) . . . . ?
O2A Al1A N2A C19A -86.4(4) . . . . ?
O2A Al1A N2A Si2A 86.6(3) . . . . ?
N3A C33A C34A N4A -56.6(10) . . . . ?
C1A Al1A O2A K1A -163.5(2) 2_577 . . . ?
C1A Al1A O2A C2A -2.3(3) 2_577 . . . ?
C1A Al1A N1A C3A -45.0(4) 2_577 . . . ?
C1A Al1A N1A Si1A 131.5(3) 2_577 . . . ?
C1A Al1A N2A C19A 11.8(4) 2_577 . . . ?
C1A Al1A N2A Si2A -175.2(2) 2_577 . . . ?
C3A C4A C5A C6A -1.2(8) . . . . ?
C3A C4A C9A C10A 118.7(6) . . . . ?
C3A C4A C9A C11A -118.0(5) . . . . ?
C3A C8A C12A C13A -117.2(7) . . . . ?
C3A C8A C12A C14A 121.6(6) . . . . ?
C4A C3A C8A C7A -0.4(7) . . . . ?
C4A C3A C8A C12A 177.7(5) . . . . ?
C4A C3A N1A Al1A 96.8(5) . . . . ?
C4A C3A N1A Si1A -79.8(5) . . . . ?
C4A C5A C6A C7A 1.6(9) . . . . ?
C5A C4A C9A C10A -60.7(7) . . . . ?
C5A C4A C9A C11A 62.6(6) . . . . ?
C5A C6A C7A C8A -1.4(9) . . . . ?
C6A C7A C8A C3A 0.8(8) . . . . ?
C6A C7A C8A C12A -177.4(5) . . . . ?
C7A C8A C12A C13A 61.0(8) . . . . ?
C7A C8A C12A C14A -60.2(7) . . . . ?
C8A C3A C4A C5A 0.6(7) . . . . ?
C8A C3A C4A C9A -178.7(5) . . . . ?
C8A C3A N1A Al1A -84.9(5) . . . . ?
C8A C3A N1A Si1A 98.5(5) . . . . ?
C9A C4A C5A C6A 178.2(5) . . . . ?
C15A Si1A O3A Si2A 96.6(5) . . . . ?
C15A Si1A N1A Al1A -85.6(4) . . . . ?
C15A Si1A N1A C3A 91.0(5) . . . . ?
C18A Si2A O3A Si1A 113.1(5) . . . . ?
C18A Si2A N2A Al1A -70.2(4) . . . . ?
C18A Si2A N2A C19A 102.1(5) . . . . ?
C19A C20A C21A C22A -0.7(9) . . . . ?
C19A C20A C25A C26A -130.9(5) . . . . ?
C19A C20A C25A C27A 104.8(6) . . . . ?
C19A C24A C28A C29A 116.0(8) . . . . ?
C19A C24A C28A C30A -121.0(7) . . . . ?
C20A C19A C24A C23A -4.1(8) . . . . ?
C20A C19A C24A C28A 174.0(5) . . . . ?
C20A C19A N2A Al1A 88.3(5) . . . . ?
C20A C19A N2A Si2A -84.3(5) . . . . ?
C20A C21A C22A C23A -2.6(11) . . . . ?
C21A C20A C25A C26A 50.3(7) . . . . ?
C21A C20A C25A C27A -74.0(7) . . . . ?
C21A C22A C23A C24A 2.6(12) . . . . ?
C22A C23A C24A C19A 0.8(10) . . . . ?
C22A C23A C24A C28A -177.3(7) . . . . ?
C23A C24A C28A C29A -65.9(9) . . . . ?
C23A C24A C28A C30A 57.1(9) . . . . ?
C24A C19A C20A C21A 4.1(8) . . . . ?
C24A C19A C20A C25A -174.7(5) . . . . ?
C24A C19A N2A Al1A -89.0(5) . . . . ?
C24A C19A N2A Si2A 98.4(5) . . . . ?
C25A C20A C21A C22A 178.2(6) . . . . ?
C31A N3A C33A C34A -66.3(9) . . . . ?
C32A N3A C33A C34A 172.7(8) . . . . ?
C35A N4A C34A C33A 171.1(8) . . . . ?
C36A N4A C34A C33A -66.7(9) . . . . ?
O3A Si1A N1A Al1A 31.3(4) . . . . ?
O3A Si1A N1A C3A -152.2(4) . . . . ?
O3A Si2A N2A Al1A 43.2(3) . . . . ?
O3A Si2A N2A C19A -144.5(4) . . . . ?
N1A Al1A O2A K1A 73.3(3) . . . . ?
N1A Al1A O2A C2A -125.6(3) . . . . ?
N1A Al1A N2A C19A 149.5(3) . . . . ?
N1A Al1A N2A Si2A -37.5(3) . . . . ?
N1A C3A C4A C5A 179.0(4) . . . . ?
N1A C3A C4A C9A -0.4(7) . . . . ?
N1A C3A C8A C7A -178.8(5) . . . . ?
N1A C3A C8A C12A -0.6(7) . . . . ?
N1A Si1A O3A Si2A -28.4(5) . . . . ?
N2A Al1A O2A K1A -47.3(3) . . . . ?
N2A Al1A O2A C2A 113.8(3) . . . . ?
N2A Al1A N1A C3A -179.7(4) . . . . ?
N2A Al1A N1A Si1A -3.2(3) . . . . ?
N2A C19A C20A C21A -173.2(5) . . . . ?
N2A C19A C20A C25A 8.0(7) . . . . ?
N2A C19A C24A C23A 173.2(5) . . . . ?
N2A C19A C24A C28A -8.6(8) . . . . ?
N2A Si2A O3A Si1A -7.9(5) . . . . ?
C16A Si1A O3A Si2A -149.3(5) . . . . ?
C16A Si1A N1A Al1A 149.6(4) . . . . ?
C16A Si1A N1A C3A -33.8(5) . . . . ?
C17A Si2A O3A Si1A -128.7(5) . . . . ?
C17A Si2A N2A Al1A 162.1(3) . . . . ?
C17A Si2A N2A C19A -25.6(5) . . . . ?
K1B O1B C1B Al1B -170.4(3) . . . 2_465 ?
K1B O1B C1B C2B 11.3(5) . . . . ?
K1B O2B C2B C1B -10.2(5) . . . . ?
K1B O2B C2B C2B 168.5(5) . . . 2_465 ?
K1B N3B C33B C34B 37.6(13) . . . . ?
K1B N4B C34B C33B 44.1(12) . . . . ?
K1B C1B C2B O2B 7.6(4) . . . . ?
K1B C1B C2B C2B -171.2(5) . . . 2_465 ?
Si1B N1B C3B C4B -83.3(5) . . . . ?
Si1B N1B C3B C8B 95.2(5) . . . . ?
Si2B N2B C19B C20B 93.8(5) . . . . ?
Si2B N2B C19B C24B -88.6(5) . . . . ?
Al1B O2B C2B K1B -167.8(3) . . . . ?
Al1B O2B C2B C1B -178.0(3) . . . . ?
Al1B O2B C2B C2B 0.7(6) . . . 2_465 ?
Al1B N1B C3B C4B 94.2(5) . . . . ?
Al1B N1B C3B C8B -87.3(5) . . . . ?
Al1B N2B C19B C20B -89.9(5) . . . . ?
Al1B N2B C19B C24B 87.7(5) . . . . ?
Al1B C1B C2B K1B 173.3(2) 2_465 . . . ?
Al1B C1B C2B O2B -179.0(3) 2_465 . . . ?
Al1B C1B C2B C2B 2.1(5) 2_465 . . 2_465 ?
O1B C1B C2B K1B -7.9(4) . . . . ?
O1B C1B C2B O2B -0.3(6) . . . . ?
O1B C1B C2B C2B -179.1(5) . . . 2_465 ?
O2B Al1B N1B Si1B -120.3(3) . . . . ?
O2B Al1B N1B C3B 62.3(4) . . . . ?
O2B Al1B N2B Si2B 85.2(3) . . . . ?
O2B Al1B N2B C19B -91.3(4) . . . . ?
O011 Si1B N1B Al1B 22.9(4) . . . . ?
O011 Si1B N1B C3B -159.5(4) . . . . ?
O011 Si2B N2B Al1B 44.3(3) . . . . ?
O011 Si2B N2B C19B -139.4(4) . . . . ?
N1B Si1B O011 Si2B -17.9(7) . . . . ?
N1B Al1B O2B K1B 71.8(3) . . . . ?
N1B Al1B O2B C2B -124.7(3) . . . . ?
N1B Al1B N2B Si2B -38.4(3) . . . . ?
N1B Al1B N2B C19B 145.1(4) . . . . ?
N1B C3B C4B C5B 177.6(5) . . . . ?
N1B C3B C4B C9B -2.9(8) . . . . ?
N1B C3B C8B C7B -177.6(5) . . . . ?
N1B C3B C8B C12B 3.9(8) . . . . ?
N2B Si2B O011 Si1B -14.9(7) . . . . ?
N2B Al1B O2B K1B -48.7(3) . . . . ?
N2B Al1B O2B C2B 114.8(3) . . . . ?
N2B Al1B N1B Si1B 1.4(4) . . . . ?
N2B Al1B N1B C3B -176.0(4) . . . . ?
N2B C19B C20B C21B 174.1(5) . . . . ?
N2B C19B C20B C25B -5.0(8) . . . . ?
N2B C19B C24B C23B -173.4(5) . . . . ?
N2B C19B C24B C28B 8.4(7) . . . . ?
N3B C33B C34B N4B -58.0(15) . . . . ?
C1B Al1B O2B K1B -165.1(2) 2_465 . . . ?
C1B Al1B O2B C2B -1.6(3) 2_465 . . . ?
C1B Al1B N1B Si1B 137.1(3) 2_465 . . . ?
C1B Al1B N1B C3B -40.3(5) 2_465 . . . ?
C1B Al1B N2B Si2B -177.0(2) 2_465 . . . ?
C1B Al1B N2B C19B 6.6(4) 2_465 . . . ?
C3B C4B C5B C6B -0.1(9) . . . . ?
C3B C4B C9B C10B -116.2(6) . . . . ?
C3B C4B C9B C11B 122.1(7) . . . . ?
C3B C8B C12B C13B 115.0(6) . . . . ?
C3B C8B C12B C14B -123.7(7) . . . . ?
C4B C3B C8B C7B 0.9(7) . . . . ?
C4B C3B C8B C12B -177.5(5) . . . . ?
C4B C5B C6B C7B 1.2(10) . . . . ?
C5B C4B C9B C10B 63.4(7) . . . . ?
C5B C4B C9B C11B -58.3(8) . . . . ?
C5B C6B C7B C8B -1.3(10) . . . . ?
C6B C7B C8B C3B 0.2(9) . . . . ?
C6B C7B C8B C12B 178.8(6) . . . . ?
C7B C8B C12B C13B -63.5(7) . . . . ?
C7B C8B C12B C14B 57.9(9) . . . . ?
C8B C3B C4B C5B -1.0(7) . . . . ?
C8B C3B C4B C9B 178.5(5) . . . . ?
C9B C4B C5B C6B -179.6(6) . . . . ?
C15B Si1B O011 Si2B -140.4(7) . . . . ?
C15B Si1B N1B Al1B 142.5(4) . . . . ?
C15B Si1B N1B C3B -39.9(5) . . . . ?
C16B Si1B O011 Si2B 106.2(7) . . . . ?
C16B Si1B N1B Al1B -92.7(5) . . . . ?
C16B Si1B N1B C3B 84.9(6) . . . . ?
C17B Si2B O011 Si1B -136.9(6) . . . . ?
C17B Si2B N2B Al1B 163.3(3) . . . . ?
C17B Si2B N2B C19B -20.4(5) . . . . ?
C18B Si2B O011 Si1B 105.5(6) . . . . ?
C18B Si2B N2B Al1B -68.8(4) . . . . ?
C18B Si2B N2B C19B 107.5(5) . . . . ?
C19B C20B C21B C22B -0.4(10) . . . . ?
C19B C20B C25B C26B -125.0(6) . . . . ?
C19B C20B C25B C27B 108.9(7) . . . . ?
C19B C24B C28B C29B 104.5(6) . . . . ?
C19B C24B C28B C30B -130.2(5) . . . . ?
C20B C19B C24B C23B 4.1(8) . . . . ?
C20B C19B C24B C28B -174.1(5) . . . . ?
C20B C21B C22B C23B 3.5(12) . . . . ?
C21B C20B C25B C26B 55.9(8) . . . . ?
C21B C20B C25B C27B -70.2(8) . . . . ?
C21B C22B C23B C24B -2.8(11) . . . . ?
C22B C23B C24B C19B -1.0(9) . . . . ?
C22B C23B C24B C28B 177.2(6) . . . . ?
C23B C24B C28B C29B -73.7(7) . . . . ?
C23B C24B C28B C30B 51.6(7) . . . . ?
C24B C19B C20B C21B -3.5(8) . . . . ?
C24B C19B C20B C25B 177.4(5) . . . . ?
C25B C20B C21B C22B 178.8(6) . . . . ?
C31B N3B C33B C34B -72.3(12) . . . . ?
C32B N3B C33B C34B 166.2(10) . . . . ?
C35B N4B C34B C33B -65.6(11) . . . . ?
C36B N4B C34B C33B 173.1(9) . . . . ?
K1C O1C C1C Al1C -178.1(2) . . . . ?
K1C O1C C1C C2C -0.6(5) . . . . ?
K1C O2C C2C C1C -2.6(5) . . . . ?
K1C O2C C2C C3C 175.1(3) . . . . ?
K1C N7C C69C C70C -36.0(10) . . . . ?
K1C N8C C70C C69C -40.4(12) . . . . ?
K1C C1C C2C O2C 2.0(4) . . . . ?
K1C C1C C2C C3C -175.9(3) . . . . ?
K1C C2C C3C K2C -145.2(10) . . . . ?
K1C C2C C3C O3C -164.7(12) . . . . ?
K1C C2C C3C C4C 10.8(17) . . . . ?
K2C O3C C3C C2C 174.5(3) . . . . ?
K2C O3C C3C C4C -0.5(5) . . . . ?
K2C O4C C4C Al2C 178.1(3) . . . . ?
K2C O4C C4C C3C -1.3(5) . . . . ?
K2C N5C C63C C64C 48.2(13) . . . . ?
K2C N6C C64C C63C 31.8(12) . . . . ?
K2C C3C C4C Al2C -178.6(2) . . . . ?
K2C C3C C4C O4C 0.9(4) . . . . ?
Al1C O3C C3C K2C -170.4(3) . . . . ?
Al1C O3C C3C C2C 4.1(5) . . . . ?
Al1C O3C C3C C4C -170.9(3) . . . . ?
Al1C C1C C2C K1C 178.67(19) . . . . ?
Al1C C1C C2C O2C -179.4(3) . . . . ?
Al1C C1C C2C C3C 2.7(4) . . . . ?
Al2C O2C C2C K1C -171.4(3) . . . . ?
Al2C O2C C2C C1C -174.0(3) . . . . ?
Al2C O2C C2C C3C 3.7(5) . . . . ?
O1C C1C C2C K1C 0.4(3) . . . . ?
O1C C1C C2C O2C 2.4(6) . . . . ?
O1C C1C C2C C3C -175.5(4) . . . . ?
O2C Al2C N3C C33C -82.1(4) . . . . ?
O2C Al2C N3C Si3C 88.7(3) . . . . ?
O2C Al2C N4C C45C 58.0(4) . . . . ?
O2C Al2C N4C Si4C -130.4(3) . . . . ?
O2C C2C C3C K2C -163.2(11) . . . . ?
O2C C2C C3C O3C 177.3(4) . . . . ?
O2C C2C C3C C4C -7.3(6) . . . . ?
O3C Al1C N1C C5C 60.9(4) . . . . ?
O3C Al1C N1C Si28 -124.8(3) . . . . ?
O3C Al1C N2C C21C -86.0(4) . . . . ?
O3C Al1C N2C Si2C 87.0(3) . . . . ?
O3C C3C C4C K2C 0.3(4) . . . . ?
O3C C3C C4C Al2C -178.3(3) . . . . ?
O3C C3C C4C O4C 1.2(6) . . . . ?
N5C C63C C64C N6C -58.4(16) . . . . ?
N7C C69C C70C N8C 54.3(13) . . . . ?
C1C Al1C O3C K2C -168.7(2) . . . . ?
C1C Al1C O3C C3C -1.7(3) . . . . ?
C1C Al1C N1C C5C -41.4(5) . . . . ?
C1C Al1C N1C Si28 132.9(3) . . . . ?
C1C Al1C N2C C21C 12.7(4) . . . . ?
C1C Al1C N2C Si2C -174.3(2) . . . . ?
C1C C2C C3C K2C 14.7(16) . . . . ?
C1C C2C C3C O3C -4.8(6) . . . . ?
C1C C2C C3C C4C 170.7(3) . . . . ?
C2C C3C C4C K2C -175.0(3) . . . . ?
C2C C3C C4C Al2C 6.3(4) . . . . ?
C2C C3C C4C O4C -174.1(4) . . . . ?
C4C Al2C O2C K1C -167.9(2) . . . . ?
C4C Al2C O2C C2C 0.4(3) . . . . ?
C4C Al2C N3C C33C 18.9(4) . . . . ?
C4C Al2C N3C Si3C -170.3(2) . . . . ?
C4C Al2C N4C C45C -42.0(4) . . . . ?
C4C Al2C N4C Si4C 129.7(3) . . . . ?
C5C C6C C7C C8C -1.6(10) . . . . ?
C5C C6C C11C C12C 122.5(6) . . . . ?
C5C C6C C11C C13C -117.0(7) . . . . ?
C5C C10C C14C C15C 113.1(7) . . . . ?
C5C C10C C14C C16C -124.8(6) . . . . ?
C6C C5C C10C C9C -0.9(8) . . . . ?
C6C C5C C10C C14C -179.3(5) . . . . ?
C6C C5C N1C Al1C -83.8(6) . . . . ?
C6C C5C N1C Si28 101.8(5) . . . . ?
C6C C7C C8C C9C 1.0(12) . . . . ?
C7C C6C C11C C12C -60.0(7) . . . . ?
C7C C6C C11C C13C 60.5(9) . . . . ?
C7C C8C C9C C10C -0.3(12) . . . . ?
C8C C9C C10C C5C 0.3(11) . . . . ?
C8C C9C C10C C14C 178.8(7) . . . . ?
C9C C10C C14C C15C -65.3(8) . . . . ?
C9C C10C C14C C16C 56.7(8) . . . . ?
C10C C5C C6C C7C 1.5(8) . . . . ?
C10C C5C C6C C11C 178.9(5) . . . . ?
C10C C5C N1C Al1C 93.5(5) . . . . ?
C10C C5C N1C Si28 -80.9(6) . . . . ?
C11C C6C C7C C8C -179.2(7) . . . . ?
C18C Si28 O5C Si2C 107.4(6) . . . . ?
C18C Si28 N1C Al1C -84.9(5) . . . . ?
C18C Si28 N1C C5C 89.3(6) . . . . ?
C21C C22C C23C C24C 0.2(11) . . . . ?
C21C C22C C27C C28C 125.1(9) . . . . ?
C21C C22C C27C C29C -112.3(9) . . . . ?
C21C C26C C30C C31C -125.8(5) . . . . ?
C21C C26C C30C C32C 110.0(6) . . . . ?
C22C C21C C26C C25C 2.6(8) . . . . ?
C22C C21C C26C C30C 179.3(5) . . . . ?
C22C C21C N2C Al1C -85.8(6) . . . . ?
C22C C21C N2C Si2C 101.7(5) . . . . ?
C22C C23C C24C C25C 0.3(12) . . . . ?
C23C C22C C27C C28C -57.4(10) . . . . ?
C23C C22C C27C C29C 65.2(12) . . . . ?
C23C C24C C25C C26C 0.7(12) . . . . ?
C24C C25C C26C C21C -2.1(10) . . . . ?
C24C C25C C26C C30C -179.1(6) . . . . ?
C25C C26C C30C C31C 51.1(7) . . . . ?
C25C C26C C30C C32C -73.2(7) . . . . ?
C26C C21C C22C C23C -1.6(9) . . . . ?
C26C C21C C22C C27C 176.0(6) . . . . ?
C26C C21C N2C Al1C 92.7(5) . . . . ?
C26C C21C N2C Si2C -79.8(6) . . . . ?
C27C C22C C23C C24C -177.4(8) . . . . ?
C33C C34C C35C C36C -0.6(9) . . . . ?
C33C C34C C39C C40C -115.6(7) . . . . ?
C33C C34C C39C C41C 120.7(7) . . . . ?
C33C C38C C42C C43C 112.3(5) . . . . ?
C33C C38C C42C C44C -123.9(5) . . . . ?
C34C C33C C38C C37C 1.1(7) . . . . ?
C34C C33C C38C C42C 179.5(5) . . . . ?
C34C C33C N3C Al2C -88.2(5) . . . . ?
C34C C33C N3C Si3C 101.5(5) . . . . ?
C34C C35C C36C C37C 0.4(10) . . . . ?
C35C C34C C39C C40C 62.3(9) . . . . ?
C35C C34C C39C C41C -61.4(8) . . . . ?
C35C C36C C37C C38C 0.7(9) . . . . ?
C36C C37C C38C C33C -1.4(8) . . . . ?
C36C C37C C38C C42C -179.9(5) . . . . ?
C37C C38C C42C C43C -69.2(7) . . . . ?
C37C C38C C42C C44C 54.6(6) . . . . ?
C38C C33C C34C C35C -0.1(8) . . . . ?
C38C C33C C34C C39C 177.8(6) . . . . ?
C38C C33C N3C Al2C 92.5(5) . . . . ?
C38C C33C N3C Si3C -77.8(5) . . . . ?
C39C C34C C35C C36C -178.6(6) . . . . ?
C45C C46C C47C C48C 0.7(9) . . . . ?
C45C C46C C51C C52C 125.9(5) . . . . ?
C45C C46C C51C C53C -111.5(6) . . . . ?
C45C C50C C54C C55C -128.3(6) . . . . ?
C45C C50C C54C C56C 109.8(6) . . . . ?
C46C C45C C50C C49C -1.0(8) . . . . ?
C46C C45C C50C C54C -177.9(5) . . . . ?
C46C C45C N4C Al2C -84.0(5) . . . . ?
C46C C45C N4C Si4C 104.4(5) . . . . ?
C46C C47C C48C C49C 0.4(10) . . . . ?
C47C C46C C51C C52C -55.1(6) . . . . ?
C47C C46C C51C C53C 67.5(7) . . . . ?
C47C C48C C49C C50C -1.8(11) . . . . ?
C48C C49C C50C C45C 2.1(10) . . . . ?
C48C C49C C50C C54C 179.2(6) . . . . ?
C49C C50C C54C C55C 54.8(8) . . . . ?
C49C C50C C54C C56C -67.1(8) . . . . ?
C50C C45C C46C C47C -0.3(7) . . . . ?
C50C C45C C46C C51C 178.6(5) . . . . ?
C50C C45C N4C Al2C 94.9(5) . . . . ?
C50C C45C N4C Si4C -76.7(6) . . . . ?
C51C C46C C47C C48C -178.4(6) . . . . ?
C58C Si4C O6C Si3C 103.1(4) . . . . ?
C58C Si4C N4C Al2C -80.7(4) . . . . ?
C58C Si4C N4C C45C 90.5(5) . . . . ?
C61C N5C C63C C64C 172.7(11) . . . . ?
C62C N5C C63C C64C -63.3(13) . . . . ?
C65C N6C C64C C63C 145.0(13) . . . . ?
C66C N6C C64C C63C -76.4(14) . . . . ?
C67C N7C C69C C70C 69.3(11) . . . . ?
C68C N7C C69C C70C -161.8(14) . . . . ?
C71C N8C C70C C69C 58.2(13) . . . . ?
C72C N8C C70C C69C -178.2(14) . . . . ?
O5C Si2C N2C Al1C 48.6(3) . . . . ?
O5C Si2C N2C C21C -138.9(4) . . . . ?
O5C Si28 N1C Al1C 29.8(4) . . . . ?
O5C Si28 N1C C5C -156.0(4) . . . . ?
O6C Si3C N3C Al2C 48.7(3) . . . . ?
O6C Si3C N3C C33C -140.9(4) . . . . ?
O6C Si4C N4C Al2C 36.1(3) . . . . ?
O6C Si4C N4C C45C -152.7(4) . . . . ?
N1C Al1C O3C K2C 71.9(3) . . . . ?
N1C Al1C O3C C3C -121.1(3) . . . . ?
N1C Al1C N2C C21C 150.1(4) . . . . ?
N1C Al1C N2C Si2C -37.0(3) . . . . ?
N1C C5C C6C C7C 178.9(5) . . . . ?
N1C C5C C6C C11C -3.6(8) . . . . ?
N1C C5C C10C C9C -178.3(6) . . . . ?
N1C C5C C10C C14C 3.3(8) . . . . ?
N1C Si28 O5C Si2C -17.2(6) . . . . ?
N2C Al1C O3C K2C -48.2(3) . . . . ?
N2C Al1C O3C C3C 118.8(3) . . . . ?
N2C Al1C N1C C5C -179.9(4) . . . . ?
N2C Al1C N1C Si28 -5.7(4) . . . . ?
N2C C21C C22C C23C 176.9(5) . . . . ?
N2C C21C C22C C27C -5.5(9) . . . . ?
N2C C21C C26C C25C -175.9(5) . . . . ?
N2C C21C C26C C30C 0.9(8) . . . . ?
N2C Si2C O5C Si28 -21.0(6) . . . . ?
N3C Al2C O2C K1C -42.7(3) . . . . ?
N3C Al2C O2C C2C 125.6(3) . . . . ?
N3C Al2C N4C C45C 177.7(4) . . . . ?
N3C Al2C N4C Si4C -10.7(3) . . . . ?
N3C C33C C34C C35C -179.4(5) . . . . ?
N3C C33C C34C C39C -1.5(8) . . . . ?
N3C C33C C38C C37C -179.6(4) . . . . ?
N3C C33C C38C C42C -1.1(7) . . . . ?
N3C Si3C O6C Si4C -18.8(4) . . . . ?
N4C Al2C O2C K1C 77.2(3) . . . . ?
N4C Al2C O2C C2C -114.6(3) . . . . ?
N4C Al2C N3C C33C 154.0(4) . . . . ?
N4C Al2C N3C Si3C -35.1(3) . . . . ?
N4C C45C C46C C47C 178.6(5) . . . . ?
N4C C45C C46C C51C -2.4(7) . . . . ?
N4C C45C C50C C49C -179.9(5) . . . . ?
N4C C45C C50C C54C 3.2(8) . . . . ?
N4C Si4C O6C Si3C -22.5(4) . . . . ?
C17C Si28 O5C Si2C -136.7(6) . . . . ?
C17C Si28 N1C Al1C 147.5(5) . . . . ?
C17C Si28 N1C C5C -38.3(6) . . . . ?
C19C Si2C O5C Si28 101.1(5) . . . . ?
C19C Si2C N2C Al1C -66.4(3) . . . . ?
C19C Si2C N2C C21C 106.1(5) . . . . ?
C20C Si2C O5C Si28 -140.9(5) . . . . ?
C20C Si2C N2C Al1C 166.8(3) . . . . ?
C20C Si2C N2C C21C -20.7(5) . . . . ?
C57C Si4C O6C Si3C -141.4(4) . . . . ?
C57C Si4C N4C Al2C 152.5(4) . . . . ?
C57C Si4C N4C C45C -36.3(5) . . . . ?
C59C Si3C O6C Si4C 103.1(4) . . . . ?
C59C Si3C N3C Al2C -66.3(3) . . . . ?
C59C Si3C N3C C33C 104.2(4) . . . . ?
C60C Si3C O6C Si4C -139.2(4) . . . . ?
C60C Si3C N3C Al2C 168.3(3) . . . . ?
C60C Si3C N3C C33C -21.2(5) . . . . ?
C1S C2S C3S C4S 179.3(7) . . . . ?
C2S C3S C4S C5S -174.2(6) . . . . ?
C3S C4S C5S C6S -175.9(7) . . . . ?
C04N C04N C04Z C05L 175.9(10) 2_576 . . . ?
C7S C8S C9S C10S 179(2) . . . . ?
C8S C9S C10S C11S -174(2) . . . . ?
C9S C10S C11S C12S 177(2) . . . . ?
C13S C14S C15S C15S -178(2) . . . 2_677 ?
C16S C17S C18S C18S 178.4(16) . . . 2_666 ?
C19S C19S C20S C21S 177.7(8) 2_565 . . . ?
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
3.0013 -3.0067 -4.9947 -0.4510 -0.1379 -0.0388
-3.0013 3.0067 4.9947 0.4510 0.1379 0.0388
5.0003 1.9988 -4.9949 -0.1094 -0.3981 -0.1863
-4.9994 4.9970 -3.0030 0.0337 0.3776 -0.3692
2.9991 -3.9950 5.0004 0.1209 -0.2504 0.3796
-3.9995 -5.0031 2.9975 -0.1853 0.3921 0.2319
1.0001 -5.0009 2.0011 -0.1644 -0.0225 0.2699
1.9998 5.0017 -2.9987 0.1516 -0.2211 -0.2624
-0.9996 -0.0019 -1.0001 -0.0802 0.0986 -0.0535
