#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:18:41 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262482 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/78/7127845.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_7127845
loop_
_publ_author_name
'Geng, Lin'
'Li, Qiao-Hong'
'Wang, San-Tai'
'Liu, Ya-Jie'
'Fang, Wei-Hui'
'Zhang, Jian'
_publ_section_title
;
 Aluminium nanorings: configuration deformation and structural
 transformation.
;
_journal_issue                   16
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2085
_journal_page_last               2088
_journal_paper_doi               10.1039/d0cc07513b
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C40 H90 Al10 O40'
_chemical_formula_sum            'C40 H90 Al10 O40'
_chemical_formula_weight         1480.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-01-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-18 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.3220(10)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   8.65470(10)
_cell_length_b                   44.2025(6)
_cell_length_c                   28.0556(4)
_cell_measurement_reflns_used    24490
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      60.5890
_cell_measurement_theta_min      2.2410
_cell_volume                     10246.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  25.12   0.38    0.15    --   72.03 -19.00 -60.00   74
  2  ω     -1.00  52.20   0.38    0.15    --   72.03 -48.00  55.00  140
  3  ω     95.00 135.66   0.38    0.15    --   72.03  48.00-156.00  107
  4  ω     88.00 131.70   0.38    0.15    --   72.03 117.00  72.00  115
  5  ω    -26.00   0.22   0.38    0.15    --  -75.46  19.00-150.00   69
  6  ω    -65.00 -37.64   0.38    0.15    --  -75.46  57.00 -60.00   72
  7  ω    -13.00  20.06   0.38    0.04    --   -1.72  38.00 -90.00   87
  8  ω     27.00  61.20   0.38    0.04    --   -1.72  38.00 -90.00   90
  9  ω    -26.00  -0.92   0.38    0.15    --  -75.46  19.00 -90.00   66
 10  ω    -27.00  -2.68   0.38    0.15    --  -75.46  38.00  30.00   64
 11  ω    -41.00  -7.94   0.38    0.15    --  -75.46  38.00 150.00   87
 12  ω    -25.00   2.36   0.38    0.04    --   -1.72 -48.00  55.00   72
 13  ω   -108.00 -83.68   0.38    0.15    --  -75.46-125.00-150.00   64
 14  ω   -148.00-122.92   0.38    0.15    --  -75.46-125.00-150.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            37363
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        49.608
_diffrn_reflns_theta_max         49.608
_diffrn_reflns_theta_min         2.253
_exptl_absorpt_coefficient_mu    1.437
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       block
_exptl_crystal_F_000             4680
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1443
_refine_ls_number_reflns         15112
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0586
_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)+(0.0452P)²+19.3480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1470
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13259
_reflns_number_total             15112
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc07513b2.cif
_cod_data_source_block           AlOC-33-B
_cod_depositor_comments
'Adding full bibliography for 7127841--7127847.cif.'
_cod_database_code               7127845
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H61E-H55C
 1.2 with sigma of 0.002
3. Rigid bond restraints
 O12, C40B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O53, C3B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O50, C50A, C50B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C27A) \\sim Ueq, Uanis(C27B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C40A) \\sim Ueq, Uanis(C40B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O50) \\sim Ueq, Uanis(C50B) \\sim Ueq, Uanis(C50A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(C0AA) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C0AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C55A)=Sof(H55A)=Sof(H55B)=
 Sof(H55C)=Sof(C61A)=Sof(H61D)=Sof(H61E)=Sof(H61F)=Sof(C52A)=Sof(H52D)=
 Sof(H52E)=Sof(H52F)=Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(H5BC)=Sof(C26B)=Sof(H26D)=
 Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(C52B)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=
 Sof(H5AC)=Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C61B)=Sof(H61A)=
 Sof(H61B)=Sof(H61C)=Sof(C55B)=Sof(H55D)=Sof(H55E)=Sof(H55F)=Sof(C0BA)=
 Sof(H0BA)=Sof(H0BB)=Sof(H0BC)=FVAR(1)
 Fixed Sof: C31A(0.7) H31A(0.7) H31B(0.7) H31C(0.7) C7A(0.8) H7AA(0.8)
 H7AB(0.8) H7AC(0.8) C27A(0.8) H27A(0.8) H27B(0.8) H27C(0.8) C40A(0.85)
 H40A(0.85) H40B(0.85) H40C(0.85) C3A(0.87) H3AA(0.87) H3AB(0.87) H3AC(0.87)
 C45A(0.7) H45A(0.7) H45B(0.7) H45C(0.7) C49A(0.72) H49A(0.72) H49B(0.72)
 H49C(0.72) C50A(0.718) H50A(0.718) H50B(0.718) H50C(0.718) C51A(0.6) H51A(0.6)
 H51B(0.6) H51C(0.6) C54A(0.7) H54A(0.7) H54B(0.7) H54C(0.7) C60B(0.5)
 H60A(0.5) H60B(0.5) H60C(0.5) C60A(0.5) H60D(0.5) H60E(0.5) H60F(0.5)
 C1AB(0.4) H1AD(0.4) H1AE(0.4) H1AF(0.4) C1AA(0.6) H1AG(0.6) H1AH(0.6)
 H1AI(0.6) C54B(0.3) H54D(0.3) H54E(0.3) H54F(0.3) C7B(0.2) H7BA(0.2) H7BB(0.2)
 H7BC(0.2) C49B(0.28) H49D(0.28) H49E(0.28) H49F(0.28) C51B(0.4) H51D(0.4)
 H51E(0.4) H51F(0.4) C50B(0.282) H50D(0.282) H50E(0.282) H50F(0.282) C0AA(0.5)
 H0AA(0.5) H0AB(0.5) H0AC(0.5) C2BB(0.8) H2BA(0.8) H2BB(0.8) H2BC(0.8)
 C2BA(0.2) H2BD(0.2) H2BE(0.2) H2BF(0.2) C3B(0.13) H3BA(0.13) H3BB(0.13)
 H3BC(0.13) C31B(0.3) H31D(0.3) H31E(0.3) H31F(0.3) C45B(0.3) H45D(0.3)
 H45E(0.3) H45F(0.3) C40B(0.15) H40D(0.15) H40E(0.15) H40F(0.15) C27B(0.2)
 H27D(0.2) H27E(0.2) H27F(0.2)
6.a Riding coordinates:
 C32(H32A,H32B,H32C), C7A(H7AA,H7AB,H7AC), C51A(H51A,H51B,H51C), C55A(H55A,
 H55B,H55C), C60A(H60D,H60E,H60F), C61A(H61D,H61E,H61F), C1AA(H1AG,H1AH,H1AI),
 C51B(H51D,H51E,H51F), C0AA(H0AA,H0AB,H0AC)
6.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C18(H18A,H18B,
 H18C), C21(H21A,H21B,H21C), C24(H24A,H24B,H24C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C31A(H31A,H31B,H31C), C34(H34A,H34B,H34C), C52B(H52A,H52B,H52C),
 C5A(H5AA,H5AB,H5AC), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C1A(H1AA,H1AB,
 H1AC), C1B(H1BA,H1BB,H1BC), C20(H20A,H20B,H20C), C26A(H26A,H26B,H26C),
 C27A(H27A,H27B,H27C), C30(H30A,H30B,H30C), C33(H33A,H33B,H33C), C35(H35A,H35B,
 H35C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C),
 C40A(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C3A(H3AA,H3AB,
 H3AC), C44(H44A,H44B,H44C), C45A(H45A,H45B,H45C), C46(H46A,H46B,H46C),
 C48(H48A,H48B,H48C), C49A(H49A,H49B,H49C), C50A(H50A,H50B,H50C), C54A(H54A,
 H54B,H54C), C60B(H60A,H60B,H60C), C61B(H61A,H61B,H61C), C52A(H52D,H52E,H52F),
 C1AB(H1AD,H1AE,H1AF), C54B(H54D,H54E,H54F), C7B(H7BA,H7BB,H7BC), C55B(H55D,
 H55E,H55F), C0BA(H0BA,H0BB,H0BC), C49B(H49D,H49E,H49F), C5B(H5BA,H5BB,H5BC),
 C50B(H50D,H50E,H50F), C2BB(H2BA,H2BB,H2BC), C2BA(H2BD,H2BE,H2BF), C3B(H3BA,
 H3BB,H3BC), C31B(H31D,H31E,H31F), C45B(H45D,H45E,H45F), C40B(H40D,H40E,H40F),
 C27B(H27D,H27E,H27F), C26B(H26D,H26E,H26F)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al -0.65833(15) -0.40442(3) -0.47059(4) 0.0389(3) Uani 1 1 d . . . . .
Al2 Al -0.33378(15) -0.48285(3) -0.32723(4) 0.0402(3) Uani 1 1 d . . . . .
Al3 Al -0.49535(15) -0.42985(3) -0.37499(4) 0.0388(3) Uani 1 1 d . . . . .
Al4 Al -0.23438(15) -0.54191(3) -0.34750(4) 0.0393(3) Uani 1 1 d . . . . .
Al5 Al -0.76397(15) -0.41528(3) -0.57578(4) 0.0385(3) Uani 1 1 d . . . . .
O1 O -0.3461(3) -0.45811(5) -0.38161(8) 0.0335(6) Uani 1 1 d . U . . .
O2 O -0.5837(3) -0.42110(6) -0.52058(9) 0.0370(6) Uani 1 1 d . . . . .
O3 O -0.4608(3) -0.40253(6) -0.42081(9) 0.0395(6) Uani 1 1 d . . . . .
O4 O -0.6608(3) -0.43979(6) -0.43340(9) 0.0384(6) Uani 1 1 d . . . . .
O5 O -0.4196(3) -0.51714(6) -0.36480(9) 0.0385(6) Uani 1 1 d . . . . .
O6 O -0.3308(3) -0.41128(6) -0.32176(9) 0.0408(6) Uani 1 1 d . . . . .
O7 O -0.6229(3) -0.36512(6) -0.49376(9) 0.0412(6) Uani 1 1 d . . . . .
O8 O -0.2069(3) -0.45310(6) -0.28381(9) 0.0417(6) Uani 1 1 d . . . . .
O9 O -0.5253(3) -0.46115(6) -0.33348(9) 0.0411(6) Uani 1 1 d . . . . .
O10 O -0.6440(3) -0.40392(6) -0.35617(9) 0.0418(6) Uani 1 1 d . . . . .
O11 O -0.1951(3) -0.54380(6) -0.40975(9) 0.0389(6) Uani 1 1 d . . . . .
O13 O -0.3347(3) -0.57798(6) -0.37415(9) 0.0393(6) Uani 1 1 d . . . . .
O14 O -0.0293(3) -0.56057(6) -0.31743(9) 0.0437(7) Uani 1 1 d . . . . .
O15 O -0.8505(3) -0.41087(6) -0.52228(9) 0.0415(6) Uani 1 1 d . . . . .
O17 O -0.7698(3) -0.38358(6) -0.43057(9) 0.0421(7) Uani 1 1 d . . . . .
O18 O -0.7161(3) -0.37306(6) -0.57606(9) 0.0415(6) Uani 1 1 d . . . . .
O19 O -0.1487(3) -0.50386(6) -0.32825(9) 0.0410(6) Uani 1 1 d . . . . .
O22 O -0.3473(4) -0.50314(6) -0.26833(10) 0.0444(7) Uani 1 1 d . . . . .
O24 O -0.2725(3) -0.54954(6) -0.28446(9) 0.0424(7) Uani 1 1 d . . . . .
O30 O -0.0342(3) -0.59484(7) -0.37694(9) 0.0456(7) Uani 1 1 d . . . . .
C1 C -0.2220(5) -0.42483(10) -0.28803(14) 0.0429(10) Uani 1 1 d . . . . .
C2 C -0.6506(5) -0.35672(9) -0.53840(15) 0.0413(10) Uani 1 1 d . . . . .
C3 C -0.7506(5) -0.38715(9) -0.38442(14) 0.0401(9) Uani 1 1 d . . . . .
C4 C 0.0325(5) -0.58218(11) -0.33534(15) 0.0477(11) Uani 1 1 d . . . . .
C6 C -0.3216(5) -0.53082(10) -0.25822(15) 0.0452(10) Uani 1 1 d . . . . .
C12 C -0.1021(6) -0.40586(10) -0.25017(16) 0.0521(11) Uani 1 1 d . . . . .
H12A H -0.106937 -0.385378 -0.261923 0.078 Uiso 1 1 calc GR . . . .
H12B H 0.004906 -0.413737 -0.245244 0.078 Uiso 1 1 calc GR . . . .
H12C H -0.127474 -0.406316 -0.219117 0.078 Uiso 1 1 calc GR . . . .
C13 C -0.6022(6) -0.32538(10) -0.54810(16) 0.0485(11) Uani 1 1 d . . . . .
H13A H -0.693061 -0.312021 -0.552930 0.073 Uiso 1 1 calc GR . . . .
H13B H -0.567259 -0.325381 -0.577523 0.073 Uiso 1 1 calc GR . . . .
H13C H -0.515264 -0.318610 -0.520078 0.073 Uiso 1 1 calc GR . . . .
C15 C -0.3493(7) -0.54264(11) -0.21110(17) 0.0589(13) Uani 1 1 d . . . . .
H15A H -0.363746 -0.525951 -0.190942 0.088 Uiso 1 1 calc GR . . . .
H15B H -0.257378 -0.554373 -0.192826 0.088 Uiso 1 1 calc GR . . . .
H15C H -0.444328 -0.555125 -0.219472 0.088 Uiso 1 1 calc GR . . . .
C18 C -0.8595(6) -0.36989(11) -0.36190(16) 0.0521(11) Uani 1 1 d . . . . .
H18A H -0.856566 -0.378776 -0.330414 0.078 Uiso 1 1 calc GR . . . .
H18B H -0.968204 -0.370533 -0.383944 0.078 Uiso 1 1 calc GR . . . .
H18C H -0.823920 -0.349247 -0.356833 0.078 Uiso 1 1 calc GR . . . .
C21 C -0.3176(5) -0.38720(13) -0.41947(18) 0.0632(14) Uani 1 1 d . . . . .
H21A H -0.324139 -0.380097 -0.452349 0.095 Uiso 1 1 calc GR . . . .
H21B H -0.227276 -0.400723 -0.408062 0.095 Uiso 1 1 calc GR . . . .
H21C H -0.303387 -0.370303 -0.397088 0.095 Uiso 1 1 calc GR . . . .
C24 C -0.5989(6) -0.45751(11) -0.29402(17) 0.0572(12) Uani 1 1 d . . . . .
H24A H -0.610091 -0.476942 -0.280127 0.086 Uiso 1 1 calc GR . . . .
H24B H -0.703670 -0.448413 -0.307228 0.086 Uiso 1 1 calc GR . . . .
H24C H -0.531880 -0.444757 -0.268435 0.086 Uiso 1 1 calc GR . . . .
C28 C 0.1933(6) -0.59363(14) -0.30535(18) 0.0730(16) Uani 1 1 d . . . . .
H28A H 0.271618 -0.589528 -0.322596 0.109 Uiso 1 1 calc GR . . . .
H28B H 0.187123 -0.615052 -0.300592 0.109 Uiso 1 1 calc GR . . . .
H28C H 0.225202 -0.583714 -0.273460 0.109 Uiso 1 1 calc GR . . . .
C29 C -1.0060(6) -0.39907(14) -0.52471(17) 0.0690(15) Uani 1 1 d . . . . .
H29A H -1.032506 -0.404497 -0.494945 0.103 Uiso 1 1 calc GR . . . .
H29B H -1.085615 -0.407327 -0.553282 0.103 Uiso 1 1 calc GR . . . .
H29C H -1.004589 -0.377433 -0.527545 0.103 Uiso 1 1 calc GR . . . .
C31A C -0.3955(12) -0.6009(2) -0.3477(4) 0.045(2) Uani 0.7 1 d . . P A 2
H31A H -0.308291 -0.613917 -0.330074 0.067 Uiso 0.7 1 calc GR . P A 2
H31B H -0.476882 -0.612673 -0.371121 0.067 Uiso 0.7 1 calc GR . P A 2
H31C H -0.441756 -0.591440 -0.324349 0.067 Uiso 0.7 1 calc GR . P A 2
C32 C -0.8078(6) -0.45582(12) -0.43333(19) 0.0672(14) Uani 1 1 d . . . . .
H32A H -0.890793 -0.441545 -0.432839 0.101 Uiso 1 1 d R . . . .
H32B H -0.785863 -0.468535 -0.404309 0.101 Uiso 1 1 d R . . . .
H32C H -0.843483 -0.468045 -0.462859 0.101 Uiso 1 1 d R . . . .
C34 C 0.0107(7) -0.49263(12) -0.3179(2) 0.0740(15) Uani 1 1 d . . . . .
H34A H 0.010497 -0.474983 -0.337871 0.111 Uiso 1 1 calc GR . . . .
H34B H 0.078631 -0.507865 -0.325630 0.111 Uiso 1 1 calc GR . . . .
H34C H 0.051378 -0.487417 -0.283189 0.111 Uiso 1 1 calc GR . . . .
C52B C -0.0489(13) -0.5293(2) -0.4219(4) 0.059(3) Uani 0.493(8) 1 d . . P B 1
H52A H -0.021734 -0.510526 -0.404117 0.088 Uiso 0.493(8) 1 calc GR . P B 1
H52B H -0.076171 -0.525507 -0.457161 0.088 Uiso 0.493(8) 1 calc GR . P B 1
H52C H 0.042044 -0.542757 -0.412073 0.088 Uiso 0.493(8) 1 calc GR . P B 1
Al6 Al -0.01912(15) -0.26469(3) -0.08999(4) 0.0428(3) Uani 1 1 d . . . . .
Al7 Al 0.04252(16) -0.23239(3) 0.10100(4) 0.0442(3) Uani 1 1 d . . . . .
Al8 Al 0.05340(15) -0.23048(3) 0.00028(4) 0.0426(3) Uani 1 1 d . . . . .
Al9 Al -0.03376(16) -0.27035(3) 0.17329(4) 0.0458(3) Uani 1 1 d . . . . .
Al10 Al -0.15515(16) -0.32844(3) 0.18984(5) 0.0462(3) Uani 1 1 d . . . . .
Al11 Al -0.13540(17) -0.32166(3) -0.13411(4) 0.0471(3) Uani 1 1 d . . . . .
Al12 Al -0.27486(17) -0.38522(3) 0.14550(5) 0.0509(3) Uani 1 1 d . . . . .
Al13 Al -0.24386(18) -0.38061(3) -0.11604(5) 0.0527(3) Uani 1 1 d . . . . .
Al14 Al -0.32615(19) -0.42090(3) 0.05730(5) 0.0569(4) Uani 1 1 d . . . . .
Al15 Al -0.3122(2) -0.41923(3) -0.04308(5) 0.0582(4) Uani 1 1 d . . . . .
O12 O -0.1144(3) -0.25382(6) -0.04092(9) 0.0406(6) Uani 1 1 d . U . . .
O16 O 0.1578(3) -0.25188(7) -0.03813(10) 0.0449(7) Uani 1 1 d . . . . .
O20 O 0.0031(3) -0.30578(6) -0.07589(9) 0.0418(7) Uani 1 1 d . . . . .
O21 O -0.1211(3) -0.25791(6) 0.10723(9) 0.0429(7) Uani 1 1 d . . . . .
O23 O -0.0086(3) -0.31139(6) 0.16064(9) 0.0439(7) Uani 1 1 d . . . . .
O25 O -0.0636(3) -0.21366(6) 0.04002(9) 0.0425(7) Uani 1 1 d . . . . .
O26 O 0.2449(3) -0.20764(7) 0.03203(10) 0.0464(7) Uani 1 1 d . . . . .
O27 O -0.0041(3) -0.19799(6) -0.04685(9) 0.0421(7) Uani 1 1 d . . . . .
O28 O -0.2019(4) -0.28118(7) -0.13679(10) 0.0445(7) Uani 1 1 d . . . . .
O29 O -0.0646(3) -0.22487(7) -0.11778(10) 0.0443(7) Uani 1 1 d . . . . .
O31 O -0.2820(3) -0.33975(6) -0.10507(10) 0.0438(7) Uani 1 1 d . . . . .
O32 O -0.0290(4) -0.20208(7) 0.13821(10) 0.0480(7) Uani 1 1 d . . . . .
O33 O 0.1447(4) -0.25451(7) 0.15814(10) 0.0505(7) Uani 1 1 d . . . . .
O34 O 0.0923(4) -0.27684(7) 0.24112(10) 0.0523(8) Uani 1 1 d . . . . .
O35 O 0.1056(3) -0.25616(6) 0.05536(9) 0.0414(6) Uani 1 1 d . . . . .
O36 O -0.1732(4) -0.39522(6) 0.09772(10) 0.0468(7) Uani 1 1 d . . . . .
O37 O 0.2303(4) -0.20771(7) 0.11001(10) 0.0508(7) Uani 1 1 d . . . . .
O38 O -0.3006(3) -0.34383(7) 0.13107(10) 0.0478(7) Uani 1 1 d . . . . .
O39 O -0.2178(3) -0.28796(7) 0.18291(10) 0.0475(7) Uani 1 1 d . . . . .
O40 O -0.0050(4) -0.32194(7) 0.25442(10) 0.0503(7) Uani 1 1 d . . . . .
O41 O -0.0939(4) -0.36871(7) 0.19154(10) 0.0488(7) Uani 1 1 d . . . . .
O42 O -0.2845(4) -0.32962(7) -0.19858(10) 0.0505(7) Uani 1 1 d . . . . .
O43 O -0.0840(4) -0.23171(7) 0.19564(10) 0.0482(7) Uani 1 1 d . . . . .
O44 O 0.0193(4) -0.31307(8) -0.16881(10) 0.0527(8) Uani 1 1 d . . . . .
O45 O 0.1122(3) -0.26875(7) -0.13334(10) 0.0485(7) Uani 1 1 d . . . . .
O46 O -0.0634(4) -0.36152(7) -0.12489(10) 0.0529(8) Uani 1 1 d . . . . .
O47 O -0.1564(4) -0.39188(7) -0.04946(10) 0.0510(7) Uani 1 1 d . . . . .
O48 O -0.3109(4) -0.33679(7) 0.22459(11) 0.0511(7) Uani 1 1 d . . . . .
O49 O -0.4105(4) -0.38070(7) 0.18828(11) 0.0539(8) Uani 1 1 d . . . . .
O50 O -0.3895(4) -0.39631(7) 0.00069(11) 0.0532(8) Uani 1 1 d . U . . .
O51 O -0.2260(4) -0.42419(7) 0.17488(12) 0.0569(8) Uani 1 1 d . . . . .
O52 O -0.4449(4) -0.40094(8) 0.09383(11) 0.0581(8) Uani 1 1 d . . . . .
O53 O -0.4201(4) -0.39866(7) -0.10167(11) 0.0587(8) Uani 1 1 d . U . . .
O54 O -0.2005(4) -0.43548(7) 0.01866(11) 0.0572(8) Uani 1 1 d . . . . .
O55 O -0.3680(4) -0.37580(7) -0.18432(11) 0.0540(8) Uani 1 1 d . . . . .
O56 O -0.2539(4) -0.45214(7) 0.10622(12) 0.0625(9) Uani 1 1 d . . . . .
O57 O -0.2266(4) -0.44870(7) -0.07871(12) 0.0626(9) Uani 1 1 d . . . . .
O58 O -0.1769(4) -0.41852(7) -0.13635(11) 0.0608(9) Uani 1 1 d . . . . .
O59 O -0.4876(5) -0.44718(8) -0.05099(13) 0.0711(10) Uani 1 1 d . . . . .
O60 O -0.5008(5) -0.44792(8) 0.02721(14) 0.0700(10) Uani 1 1 d . . . . .
C5A C -0.3000(12) -0.2541(3) 0.0816(4) 0.059(3) Uani 0.493(8) 1 d . . P B 1
H5AA H -0.355921 -0.251825 0.106209 0.089 Uiso 0.493(8) 1 calc GR . P B 1
H5AB H -0.340480 -0.271616 0.061483 0.089 Uiso 0.493(8) 1 calc GR . P B 1
H5AC H -0.317373 -0.236464 0.060682 0.089 Uiso 0.493(8) 1 calc GR . P B 1
C7A C 0.0508(14) -0.3197(2) -0.0258(3) 0.116(3) Uani 0.8 1 d . . P C 2
H7AA H 0.054006 -0.341367 -0.028541 0.173 Uiso 0.8 1 d R . P C 2
H7AB H 0.155496 -0.312457 -0.006781 0.173 Uiso 0.8 1 d R . P C 2
H7AC H -0.027714 -0.314217 -0.009291 0.173 Uiso 0.8 1 d R . P C 2
C8 C 0.0893(6) -0.29985(12) 0.26779(15) 0.0495(11) Uani 1 1 d . . . . .
C9 C 0.2988(5) -0.20113(10) 0.07755(15) 0.0463(10) Uani 1 1 d . . . . .
C10 C -0.0543(5) -0.20031(10) -0.09399(15) 0.0435(10) Uani 1 1 d . . . . .
C11 C -0.0756(5) -0.20626(11) 0.17641(15) 0.0468(10) Uani 1 1 d . . . . .
C14 C 0.1126(6) -0.29057(12) -0.16271(16) 0.0529(12) Uani 1 1 d . . . . .
C16 C -0.4078(6) -0.35878(12) 0.21726(17) 0.0533(12) Uani 1 1 d . . . . .
C17 C -0.1211(6) -0.17893(11) 0.20039(16) 0.0552(12) Uani 1 1 d . . . . .
H17A H -0.024823 -0.168460 0.219005 0.083 Uiso 1 1 calc GR . . . .
H17B H -0.181401 -0.184969 0.222499 0.083 Uiso 1 1 calc GR . . . .
H17C H -0.186203 -0.165764 0.175104 0.083 Uiso 1 1 calc GR . . . .
C19 C -0.1053(6) -0.17177(10) -0.12363(16) 0.0542(12) Uani 1 1 d . . . . .
H19A H -0.199261 -0.163576 -0.116831 0.081 Uiso 1 1 calc GR . . . .
H19B H -0.130362 -0.176215 -0.158607 0.081 Uiso 1 1 calc GR . . . .
H19C H -0.018808 -0.157285 -0.114397 0.081 Uiso 1 1 calc GR . . . .
C1A C 0.4587(6) -0.18533(12) 0.09523(17) 0.0570(12) Uani 1 1 d . . . . .
H1AA H 0.539576 -0.197179 0.086678 0.086 Uiso 1 1 calc GR . . . .
H1AB H 0.488415 -0.182824 0.130803 0.086 Uiso 1 1 calc GR . . . .
H1AC H 0.450736 -0.165847 0.079554 0.086 Uiso 1 1 calc GR . . . .
C1B C 0.2091(6) -0.30040(12) 0.31888(16) 0.0596(13) Uani 1 1 d . . . . .
H1BA H 0.315359 -0.296249 0.316449 0.089 Uiso 1 1 calc GR . . . .
H1BB H 0.208181 -0.319992 0.333561 0.089 Uiso 1 1 calc GR . . . .
H1BC H 0.180469 -0.285311 0.339376 0.089 Uiso 1 1 calc GR . . . .
C20 C -0.4911(6) -0.35287(12) -0.26249(16) 0.0615(13) Uani 1 1 d . . . . .
H20A H -0.505764 -0.332608 -0.275377 0.092 Uiso 1 1 calc GR . . . .
H20B H -0.592932 -0.360681 -0.260866 0.092 Uiso 1 1 calc GR . . . .
H20C H -0.450819 -0.365413 -0.284078 0.092 Uiso 1 1 calc GR . . . .
C22 C -0.3729(6) -0.35273(11) -0.21150(16) 0.0518(11) Uani 1 1 d . . . . .
C23 C -0.2202(7) -0.44890(12) 0.1531(2) 0.0616(13) Uani 1 1 d . . . . .
C25 C -0.1806(7) -0.44412(12) -0.11674(18) 0.0610(13) Uani 1 1 d . . . . .
C26A C -0.134(3) -0.1830(4) 0.0318(8) 0.044(5) Uani 0.493(8) 1 d . . P B 1
H26A H -0.194658 -0.179363 0.054742 0.066 Uiso 0.493(8) 1 calc GR . P B 1
H26B H -0.203838 -0.181416 -0.001820 0.066 Uiso 0.493(8) 1 calc GR . P B 1
H26C H -0.048378 -0.168396 0.037065 0.066 Uiso 0.493(8) 1 calc GR . P B 1
C27A C -0.3001(10) -0.2660(2) -0.1819(3) 0.0502(18) Uani 0.8 1 d . U P D 2
H27A H -0.329749 -0.246232 -0.173426 0.075 Uiso 0.8 1 calc GR . P D 2
H27B H -0.396053 -0.277625 -0.196680 0.075 Uiso 0.8 1 calc GR . P D 2
H27C H -0.238875 -0.264131 -0.205215 0.075 Uiso 0.8 1 calc GR . P D 2
C30 C 0.2264(6) -0.28869(14) -0.19297(19) 0.0687(15) Uani 1 1 d . . . . .
H30A H 0.242116 -0.308490 -0.204779 0.103 Uiso 1 1 calc GR . . . .
H30B H 0.328297 -0.280832 -0.172797 0.103 Uiso 1 1 calc GR . . . .
H30C H 0.182440 -0.275513 -0.220936 0.103 Uiso 1 1 calc GR . . . .
C33 C -0.5292(6) -0.35831(14) 0.2456(2) 0.0724(15) Uani 1 1 d . . . . .
H33A H -0.478829 -0.350985 0.278784 0.109 Uiso 1 1 calc GR . . . .
H33B H -0.569351 -0.378408 0.247129 0.109 Uiso 1 1 calc GR . . . .
H33C H -0.617280 -0.345225 0.228953 0.109 Uiso 1 1 calc GR . . . .
C35 C 0.3226(6) -0.25671(14) -0.0321(2) 0.0789(18) Uani 1 1 d . . . . .
H35A H 0.341953 -0.277961 -0.034545 0.118 Uiso 1 1 calc GR . . . .
H35B H 0.385491 -0.249397 -0.000008 0.118 Uiso 1 1 calc GR . . . .
H35C H 0.353159 -0.246086 -0.057790 0.118 Uiso 1 1 calc GR . . . .
C36 C -0.5502(7) -0.45583(13) -0.0179(2) 0.0732(15) Uani 1 1 d . . . . .
C37 C -0.1282(8) -0.47071(12) -0.1411(2) 0.0750(16) Uani 1 1 d . . . . .
H37A H -0.128542 -0.488561 -0.121664 0.113 Uiso 1 1 calc GR . . . .
H37B H -0.020892 -0.467242 -0.143225 0.113 Uiso 1 1 calc GR . . . .
H37C H -0.201398 -0.473371 -0.174063 0.113 Uiso 1 1 calc GR . . . .
C38 C -0.1702(9) -0.47638(12) 0.1856(2) 0.0861(19) Uani 1 1 d . . . . .
H38A H -0.078887 -0.485724 0.178756 0.129 Uiso 1 1 calc GR . . . .
H38B H -0.258541 -0.490478 0.178597 0.129 Uiso 1 1 calc GR . . . .
H38C H -0.141298 -0.470512 0.220035 0.129 Uiso 1 1 calc GR . . . .
C39 C -0.0628(7) -0.45426(16) 0.0319(2) 0.0851(18) Uani 1 1 d . . . . .
H39A H 0.033003 -0.442022 0.039006 0.128 Uiso 1 1 calc GR . . . .
H39B H -0.066032 -0.467682 0.004667 0.128 Uiso 1 1 calc GR . . . .
H39C H -0.061545 -0.465888 0.060869 0.128 Uiso 1 1 calc GR . . . .
C40A C -0.2882(7) -0.24640(16) -0.0528(2) 0.0634(16) Uani 0.85 1 d . U P E 1
H40A H -0.317644 -0.232340 -0.080057 0.095 Uiso 0.85 1 calc GR . P E 1
H40B H -0.308844 -0.237515 -0.024030 0.095 Uiso 0.85 1 calc GR . P E 1
H40C H -0.351133 -0.264540 -0.061889 0.095 Uiso 0.85 1 calc GR . P E 1
C41 C 0.0868(7) -0.37313(15) -0.1258(3) 0.094(2) Uani 1 1 d . . . . .
H41A H 0.093072 -0.372705 -0.159362 0.141 Uiso 1 1 calc GR . . . .
H41B H 0.097709 -0.393600 -0.113807 0.141 Uiso 1 1 calc GR . . . .
H41C H 0.172272 -0.361017 -0.104768 0.141 Uiso 1 1 calc GR . . . .
C42 C 0.0432(6) -0.38372(14) 0.2214(3) 0.096(2) Uani 1 1 d . . . . .
H42A H 0.109994 -0.389849 0.201280 0.145 Uiso 1 1 calc GR . . . .
H42B H 0.010324 -0.401233 0.236160 0.145 Uiso 1 1 calc GR . . . .
H42C H 0.103248 -0.370355 0.247298 0.145 Uiso 1 1 calc GR . . . .
C3A C -0.5675(8) -0.40962(17) -0.1389(2) 0.0727(17) Uani 0.87 1 d . . P F 2
H3AA H -0.622257 -0.392948 -0.158763 0.109 Uiso 0.87 1 calc GR . P F 2
H3AB H -0.637672 -0.418768 -0.122143 0.109 Uiso 0.87 1 calc GR . P F 2
H3AC H -0.539025 -0.424316 -0.160007 0.109 Uiso 0.87 1 calc GR . P F 2
C44 C -0.6909(8) -0.47672(15) -0.0334(3) 0.092(2) Uani 1 1 d . . . . .
H44A H -0.787498 -0.465331 -0.048583 0.138 Uiso 1 1 calc GR . . . .
H44B H -0.702193 -0.487195 -0.004629 0.138 Uiso 1 1 calc GR . . . .
H44C H -0.673968 -0.491124 -0.056944 0.138 Uiso 1 1 calc GR . . . .
C45A C -0.6076(13) -0.4100(2) 0.0974(4) 0.064(3) Uani 0.7 1 d . . P G 2
H45A H -0.599672 -0.429325 0.113550 0.097 Uiso 0.7 1 calc GR . P G 2
H45B H -0.682728 -0.411300 0.064479 0.097 Uiso 0.7 1 calc GR . P G 2
H45C H -0.644797 -0.395169 0.116456 0.097 Uiso 0.7 1 calc GR . P G 2
C46 C 0.2992(15) -0.2425(3) 0.1959(4) 0.046(3) Uani 0.507(8) 1 d . . P B 2
H46A H 0.379771 -0.238873 0.179360 0.069 Uiso 0.507(8) 1 calc GR . P B 2
H46B H 0.338946 -0.257214 0.221900 0.069 Uiso 0.507(8) 1 calc GR . P B 2
H46C H 0.275587 -0.223995 0.210182 0.069 Uiso 0.507(8) 1 calc GR . P B 2
C48 C -0.3341(8) -0.27413(15) 0.2004(4) 0.123(3) Uani 1 1 d . . . . .
H48A H -0.293294 -0.271894 0.236030 0.185 Uiso 1 1 calc GR . . . .
H48B H -0.430107 -0.286349 0.192155 0.185 Uiso 1 1 calc GR . . . .
H48C H -0.359317 -0.254562 0.185260 0.185 Uiso 1 1 calc GR . . . .
C49A C -0.4640(9) -0.33103(18) 0.1050(3) 0.072(2) Uani 0.72 1 d . . P H 2
H49A H -0.543757 -0.340561 0.117473 0.108 Uiso 0.72 1 calc GR . P H 2
H49B H -0.489335 -0.334678 0.069750 0.108 Uiso 0.72 1 calc GR . P H 2
H49C H -0.463607 -0.309644 0.110962 0.108 Uiso 0.72 1 calc GR . P H 2
C50A C -0.5501(10) -0.3814(2) -0.0141(3) 0.074(2) Uani 0.718 1 d . U P I 1
H50A H -0.633380 -0.396455 -0.019299 0.111 Uiso 0.718 1 calc GR . P I 1
H50B H -0.563581 -0.370268 -0.044471 0.111 Uiso 0.718 1 calc GR . P I 1
H50C H -0.557291 -0.367801 0.011818 0.111 Uiso 0.718 1 calc GR . P I 1
C51A C -0.4393(12) -0.3281(2) -0.1061(4) 0.072(3) Uani 0.6 1 d . . P J 1
H51A H -0.505616 -0.326297 -0.140172 0.108 Uiso 0.6 1 d R . P J 1
H51B H -0.490066 -0.341617 -0.088552 0.108 Uiso 0.6 1 d R . P J 1
H51C H -0.426476 -0.308587 -0.090472 0.108 Uiso 0.6 1 d R . P J 1
C54A C 0.2639(14) -0.2749(3) 0.0712(4) 0.112(4) Uani 0.7 1 d . . P K 2
H54A H 0.354233 -0.261609 0.084595 0.168 Uiso 0.7 1 calc GR . P K 2
H54B H 0.277274 -0.285334 0.042720 0.168 Uiso 0.7 1 calc GR . P K 2
H54C H 0.258379 -0.289333 0.096226 0.168 Uiso 0.7 1 calc GR . P K 2
C55A C 0.0366(15) -0.3248(3) 0.1188(4) 0.080(4) Uani 0.507(8) 1 d . . P B 2
H55A H 0.141528 -0.317598 0.119108 0.119 Uiso 0.507(8) 1 d R . P B 2
H55B H -0.041422 -0.319428 0.087748 0.119 Uiso 0.507(8) 1 d R . P B 2
H55C H 0.039728 -0.346418 0.122478 0.119 Uiso 0.507(8) 1 d DR . P B 2
C60B C 0.0324(18) -0.3958(3) -0.0256(5) 0.100(4) Uani 0.5 1 d . . P L 1
H60A H 0.063590 -0.415797 -0.032398 0.149 Uiso 0.5 1 calc GR . P L 1
H60B H 0.060244 -0.392831 0.009863 0.149 Uiso 0.5 1 calc GR . P L 1
H60C H 0.087993 -0.381153 -0.039713 0.149 Uiso 0.5 1 calc GR . P L 1
C61B C 0.017(2) -0.4002(4) 0.1118(5) 0.111(5) Uani 0.493(8) 1 d . . P B 1
H61A H 0.071600 -0.384855 0.134996 0.167 Uiso 0.493(8) 1 calc GR . P B 1
H61B H 0.050639 -0.398993 0.082198 0.167 Uiso 0.493(8) 1 calc GR . P B 1
H61C H 0.044288 -0.419769 0.126862 0.167 Uiso 0.493(8) 1 calc GR . P B 1
C60A C -0.0541(19) -0.3724(4) -0.0086(5) 0.105(5) Uani 0.5 1 d . . P L 2
H60D H 0.041832 -0.366192 -0.016543 0.157 Uiso 0.5 1 d R . P L 2
H60E H -0.024188 -0.383472 0.022167 0.157 Uiso 0.5 1 d R . P L 2
H60F H -0.115088 -0.354772 -0.005183 0.157 Uiso 0.5 1 d R . P L 2
C61A C -0.0742(17) -0.3739(4) 0.0773(5) 0.128(6) Uani 0.507(8) 1 d . . P B 2
H61D H 0.036276 -0.380646 0.087072 0.192 Uiso 0.507(8) 1 d R . P B 2
H61E H -0.079684 -0.353976 0.090282 0.192 Uiso 0.507(8) 1 d DR . P B 2
H61F H -0.115274 -0.373436 0.041502 0.192 Uiso 0.507(8) 1 d R . P B 2
C52A C -0.2139(17) -0.5185(2) -0.4445(4) 0.076(4) Uani 0.507(8) 1 d . . P B 2
H52D H -0.275377 -0.524910 -0.477361 0.113 Uiso 0.507(8) 1 calc GR . P B 2
H52E H -0.109116 -0.511660 -0.445086 0.113 Uiso 0.507(8) 1 calc GR . P B 2
H52F H -0.269473 -0.502212 -0.433919 0.113 Uiso 0.507(8) 1 calc GR . P B 2
C1AB C -0.4125(17) -0.4157(4) -0.5267(5) 0.082(4) Uani 0.4 1 d . . P M 1
H1AD H -0.411424 -0.396715 -0.543198 0.123 Uiso 0.4 1 calc GR . P M 1
H1AE H -0.387356 -0.431740 -0.546171 0.123 Uiso 0.4 1 calc GR . P M 1
H1AF H -0.333402 -0.415284 -0.494337 0.123 Uiso 0.4 1 calc GR . P M 1
C1AA C -0.4636(12) -0.4451(2) -0.5135(3) 0.077(3) Uani 0.6 1 d . . P M 2
H1AG H -0.358332 -0.436410 -0.508653 0.116 Uiso 0.6 1 d R . P M 2
H1AH H -0.463542 -0.456780 -0.484673 0.116 Uiso 0.6 1 d R . P M 2
H1AI H -0.490182 -0.457910 -0.542413 0.116 Uiso 0.6 1 d R . P M 2
C54B C 0.093(3) -0.2889(6) 0.0509(8) 0.101(8) Uani 0.3 1 d . . P K 1
H54D H 0.085834 -0.297327 0.081688 0.152 Uiso 0.3 1 calc GR . P K 1
H54E H 0.186885 -0.296765 0.043684 0.152 Uiso 0.3 1 calc GR . P K 1
H54F H -0.002217 -0.294135 0.024360 0.152 Uiso 0.3 1 calc GR . P K 1
C7B C 0.186(3) -0.3230(7) -0.0478(12) 0.079(8) Uani 0.2 1 d . . P C 1
H7BA H 0.249202 -0.323528 -0.070637 0.119 Uiso 0.2 1 calc GR . P C 1
H7BB H 0.167483 -0.343296 -0.038480 0.119 Uiso 0.2 1 calc GR . P C 1
H7BC H 0.243054 -0.311839 -0.018478 0.119 Uiso 0.2 1 calc GR . P C 1
C55B C 0.154(2) -0.3215(4) 0.1597(9) 0.138(8) Uani 0.493(8) 1 d . . P B 1
H55D H 0.145509 -0.330841 0.128091 0.208 Uiso 0.493(8) 1 calc GR . P B 1
H55E H 0.196559 -0.335867 0.186011 0.208 Uiso 0.493(8) 1 calc GR . P B 1
H55F H 0.225226 -0.304395 0.164309 0.208 Uiso 0.493(8) 1 calc GR . P B 1
C0BA C 0.2989(18) -0.2599(5) 0.1818(6) 0.096(6) Uani 0.493(8) 1 d . . P B 1
H0BA H 0.361147 -0.258345 0.158718 0.144 Uiso 0.493(8) 1 calc GR . P B 1
H0BB H 0.309794 -0.279976 0.195620 0.144 Uiso 0.493(8) 1 calc GR . P B 1
H0BC H 0.337559 -0.245468 0.208151 0.144 Uiso 0.493(8) 1 calc GR . P B 1
C49B C -0.342(3) -0.3299(5) 0.0823(8) 0.090(7) Uani 0.28 1 d . . P H 1
H49D H -0.430008 -0.316038 0.078910 0.134 Uiso 0.28 1 calc GR . P H 1
H49E H -0.374209 -0.345310 0.057103 0.134 Uiso 0.28 1 calc GR . P H 1
H49F H -0.250012 -0.319259 0.078509 0.134 Uiso 0.28 1 calc GR . P H 1
C5B C -0.2407(16) -0.2727(4) 0.0684(4) 0.084(4) Uani 0.507(8) 1 d . . P B 2
H5BA H -0.282261 -0.258933 0.041148 0.125 Uiso 0.507(8) 1 calc GR . P B 2
H5BB H -0.327361 -0.279324 0.080752 0.125 Uiso 0.507(8) 1 calc GR . P B 2
H5BC H -0.193545 -0.289890 0.057096 0.125 Uiso 0.507(8) 1 calc GR . P B 2
C51B C -0.354(2) -0.3266(3) -0.0696(7) 0.083(5) Uani 0.4 1 d . . P J 2
H51D H -0.424562 -0.340740 -0.060725 0.125 Uiso 0.4 1 d R . P J 2
H51E H -0.413992 -0.309000 -0.084475 0.125 Uiso 0.4 1 d R . P J 2
H51F H -0.269132 -0.320780 -0.040215 0.125 Uiso 0.4 1 d R . P J 2
C50B C -0.409(4) -0.3616(5) -0.0008(10) 0.104(7) Uani 0.282 1 d . U P I 2
H50D H -0.453077 -0.355293 0.025251 0.156 Uiso 0.282 1 calc GR . P I 2
H50E H -0.480644 -0.355615 -0.032563 0.156 Uiso 0.282 1 calc GR . P I 2
H50F H -0.305182 -0.352271 0.004156 0.156 Uiso 0.282 1 calc GR . P I 2
C0AA C -0.3166(12) -0.4671(2) -0.4291(3) 0.053(2) Uani 0.5 1 d . U P N 1
H0AA H -0.208233 -0.474614 -0.422354 0.079 Uiso 0.5 1 d R . P N 1
H0AB H -0.330993 -0.449914 -0.450884 0.079 Uiso 0.5 1 d R . P N 1
H0AC H -0.392103 -0.482674 -0.444764 0.079 Uiso 0.5 1 d R . P N 1
C2BB C -0.5870(8) -0.52728(15) -0.3710(3) 0.0676(17) Uani 0.8 1 d . . P O 2
H2BA H -0.612352 -0.524446 -0.340262 0.101 Uiso 0.8 1 calc GR . P O 2
H2BB H -0.596875 -0.548312 -0.379920 0.101 Uiso 0.8 1 calc GR . P O 2
H2BC H -0.660502 -0.515660 -0.396930 0.101 Uiso 0.8 1 calc GR . P O 2
C2BA C -0.555(4) -0.5208(7) -0.4120(10) 0.093(11) Uani 0.2 1 d . . P O 1
H2BD H -0.634532 -0.505274 -0.413936 0.139 Uiso 0.2 1 calc GR . P O 1
H2BE H -0.604283 -0.540279 -0.412311 0.139 Uiso 0.2 1 calc GR . P O 1
H2BF H -0.513917 -0.519105 -0.440083 0.139 Uiso 0.2 1 calc GR . P O 1
C3B C -0.551(5) -0.3856(12) -0.1133(16) 0.076(12) Uani 0.13 1 d . U P F 1
H3BA H -0.533214 -0.364100 -0.111586 0.114 Uiso 0.13 1 calc GR . P F 1
H3BB H -0.610290 -0.391264 -0.090818 0.114 Uiso 0.13 1 calc GR . P F 1
H3BC H -0.611373 -0.391080 -0.146793 0.114 Uiso 0.13 1 calc GR . P F 1
C31B C -0.454(4) -0.5947(8) -0.3655(10) 0.080(9) Uani 0.3 1 d . . P A 1
H31D H -0.413685 -0.614576 -0.354808 0.120 Uiso 0.3 1 calc GR . P A 1
H31E H -0.542619 -0.596125 -0.395555 0.120 Uiso 0.3 1 calc GR . P A 1
H31F H -0.489787 -0.585224 -0.339857 0.120 Uiso 0.3 1 calc GR . P A 1
C45B C -0.600(5) -0.3948(8) 0.0810(13) 0.115(11) Uani 0.3 1 d . . P G 1
H45D H -0.647124 -0.404099 0.104174 0.173 Uiso 0.3 1 calc GR . P G 1
H45E H -0.650859 -0.402459 0.048024 0.173 Uiso 0.3 1 calc GR . P G 1
H45F H -0.614608 -0.373271 0.081247 0.173 Uiso 0.3 1 calc GR . P G 1
C40B C -0.222(6) -0.2734(11) -0.0237(18) 0.103(13) Uani 0.15 1 d . U P E 2
H40D H -0.259039 -0.289579 -0.047192 0.155 Uiso 0.15 1 calc GR . P E 2
H40E H -0.312521 -0.261958 -0.020791 0.155 Uiso 0.15 1 calc GR . P E 2
H40F H -0.163986 -0.281731 0.008291 0.155 Uiso 0.15 1 calc GR . P E 2
C27B C -0.322(6) -0.2672(11) -0.1616(15) 0.082(13) Uani 0.2 1 d . U P D 1
H27D H -0.376040 -0.258410 -0.139768 0.123 Uiso 0.2 1 calc GR . P D 1
H27E H -0.393782 -0.280889 -0.184301 0.123 Uiso 0.2 1 calc GR . P D 1
H27F H -0.288762 -0.251560 -0.180179 0.123 Uiso 0.2 1 calc GR . P D 1
C26B C -0.142(3) -0.1866(6) 0.0352(9) 0.089(10) Uani 0.507(8) 1 d . . P B 2
H26D H -0.181996 -0.183511 0.063229 0.133 Uiso 0.507(8) 1 calc GR . P B 2
H26E H -0.230732 -0.186564 0.004965 0.133 Uiso 0.507(8) 1 calc GR . P B 2
H26F H -0.068048 -0.170618 0.033901 0.133 Uiso 0.507(8) 1 calc GR . 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 0.0140 0.0070 '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 0.1771 0.1873 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0390 0.0240 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Al1 O4 98.76(12) . . ?
O2 Al1 O7 88.68(12) . . ?
O2 Al1 O15 77.53(12) . . ?
O2 Al1 O17 167.96(13) . . ?
O3 Al1 O2 97.81(13) . . ?
O3 Al1 O4 77.33(12) . . ?
O3 Al1 O7 90.58(12) . . ?
O3 Al1 O15 173.34(14) . . ?
O3 Al1 O17 92.81(12) . . ?
O4 Al1 O7 166.52(13) . . ?
O4 Al1 O17 89.08(12) . . ?
O7 Al1 O17 85.54(12) . . ?
O15 Al1 O4 98.53(13) . . ?
O15 Al1 O7 94.04(12) . . ?
O15 Al1 O17 92.34(13) . . ?
O1 Al2 O5 95.66(12) . . ?
O1 Al2 O8 90.00(12) . . ?
O1 Al2 O9 77.81(12) . . ?
O1 Al2 O19 96.94(12) . . ?
O1 Al2 O22 169.52(14) . . ?
O5 Al2 O8 167.93(14) . . ?
O5 Al2 O9 99.79(13) . . ?
O5 Al2 O22 89.47(12) . . ?
O8 Al2 O22 86.73(12) . . ?
O9 Al2 O8 91.81(13) . . ?
O9 Al2 O22 92.34(13) . . ?
O19 Al2 O5 77.64(13) . . ?
O19 Al2 O8 91.11(13) . . ?
O19 Al2 O9 173.98(13) . . ?
O19 Al2 O22 93.08(13) . . ?
O1 Al3 O3 96.26(12) . . ?
O1 Al3 O4 97.36(12) . . ?
O1 Al3 O6 89.34(12) . . ?
O1 Al3 O9 78.06(12) . . ?
O1 Al3 O10 169.31(12) . . ?
O3 Al3 O4 77.63(12) . . ?
O3 Al3 O6 91.48(12) . . ?
O3 Al3 O9 173.14(14) . . ?
O3 Al3 O10 93.56(13) . . ?
O4 Al3 O6 167.73(13) . . ?
O4 Al3 O10 88.87(12) . . ?
O9 Al3 O4 99.12(13) . . ?
O9 Al3 O6 92.30(12) . . ?
O9 Al3 O10 92.41(13) . . ?
O10 Al3 O6 86.16(12) . . ?
O5 Al4 Al5 112.17(9) . 3_444 ?
O5 Al4 O14 166.69(13) . . ?
O5 Al4 O24 88.46(12) . . ?
O11 Al4 Al5 39.92(9) . 3_444 ?
O11 Al4 O5 99.35(12) . . ?
O11 Al4 O14 89.40(12) . . ?
O11 Al4 O24 167.33(14) . . ?
O13 Al4 Al5 40.08(9) . 3_444 ?
O13 Al4 O5 97.76(13) . . ?
O13 Al4 O11 77.31(12) . . ?
O13 Al4 O14 93.91(13) . . ?
O13 Al4 O24 91.83(13) . . ?
O14 Al4 Al5 80.94(9) . 3_444 ?
O14 Al4 O24 84.80(12) . . ?
O19 Al4 Al5 136.98(10) . 3_444 ?
O19 Al4 O5 77.49(12) . . ?
O19 Al4 O11 98.27(13) . . ?
O19 Al4 O13 173.03(13) . . ?
O19 Al4 O14 91.41(13) . . ?
O19 Al4 O24 93.14(13) . . ?
O24 Al4 Al5 127.71(10) . 3_444 ?
O2 Al5 Al4 110.47(10) . 3_444 ?
O2 Al5 O11 96.05(12) . 3_444 ?
O2 Al5 O13 98.39(12) . 3_444 ?
O2 Al5 O15 77.54(12) . . ?
O2 Al5 O18 90.53(12) . . ?
O2 Al5 O30 168.48(13) . 3_444 ?
O11 Al5 Al4 40.27(8) 3_444 3_444 ?
O11 Al5 O13 77.40(12) 3_444 3_444 ?
O11 Al5 O15 100.35(13) 3_444 . ?
O11 Al5 O18 166.71(13) 3_444 . ?
O11 Al5 O30 90.04(13) 3_444 3_444 ?
O13 Al5 Al4 39.83(9) 3_444 3_444 ?
O13 Al5 O15 175.20(13) 3_444 . ?
O13 Al5 O18 90.24(13) 3_444 . ?
O13 Al5 O30 92.47(12) 3_444 3_444 ?
O15 Al5 Al4 139.13(11) . 3_444 ?
O15 Al5 O18 92.32(13) . . ?
O15 Al5 O30 91.77(13) . 3_444 ?
O18 Al5 Al4 126.48(9) . 3_444 ?
O30 Al5 Al4 80.42(9) 3_444 3_444 ?
O30 Al5 O18 85.57(13) 3_444 . ?
Al3 O1 Al2 100.79(13) . . ?
C0AA O1 Al2 126.7(4) . . ?
C0AA O1 Al3 125.8(4) . . ?
Al5 O2 Al1 100.32(13) . . ?
C1AB O2 Al1 125.1(6) . . ?
C1AB O2 Al5 118.5(5) . . ?
C1AA O2 Al1 125.4(4) . . ?
C1AA O2 Al5 127.0(4) . . ?
Al3 O3 Al1 100.94(14) . . ?
C21 O3 Al1 130.5(3) . . ?
C21 O3 Al3 128.3(3) . . ?
Al3 O4 Al1 99.06(13) . . ?
C32 O4 Al1 124.0(3) . . ?
C32 O4 Al3 123.5(3) . . ?
Al2 O5 Al4 99.27(13) . . ?
C2BB O5 Al2 121.6(3) . . ?
C2BB O5 Al4 125.8(3) . . ?
C2BA O5 Al2 131.5(12) . . ?
C2BA O5 Al4 123.4(12) . . ?
C1 O6 Al3 126.4(3) . . ?
C2 O7 Al1 127.2(3) . . ?
C1 O8 Al2 127.0(3) . . ?
Al3 O9 Al2 98.84(13) . . ?
C24 O9 Al2 124.4(3) . . ?
C24 O9 Al3 124.7(3) . . ?
C3 O10 Al3 127.2(3) . . ?
Al5 O11 Al4 99.81(13) 3_444 . ?
C52B O11 Al4 125.0(4) . . ?
C52B O11 Al5 118.0(4) . 3_444 ?
C52A O11 Al4 124.8(5) . . ?
Al4 O13 Al5 100.09(14) . 3_444 ?
C31A O13 Al4 126.3(5) . . ?
C31B O13 Al4 133.4(14) . . ?
C31B O13 Al5 126.4(14) . 3_444 ?
C4 O14 Al4 126.5(3) . . ?
Al1 O15 Al5 99.26(14) . . ?
C29 O15 Al1 126.1(3) . . ?
C29 O15 Al5 126.5(2) . . ?
C3 O17 Al1 127.1(3) . . ?
C2 O18 Al5 126.7(3) . . ?
Al4 O19 Al2 100.71(14) . . ?
C34 O19 Al2 127.9(3) . . ?
C34 O19 Al4 131.3(3) . . ?
C6 O22 Al2 126.6(3) . . ?
C6 O24 Al4 126.9(3) . . ?
C4 O30 Al5 127.5(3) . 3_444 ?
O6 C1 C12 117.9(4) . . ?
O8 C1 O6 124.9(4) . . ?
O8 C1 C12 117.2(4) . . ?
O7 C2 O18 124.6(4) . . ?
O7 C2 C13 118.3(4) . . ?
O18 C2 C13 117.2(3) . . ?
O10 C3 O17 124.4(4) . . ?
O10 C3 C18 118.1(3) . . ?
O17 C3 C18 117.6(4) . . ?
O14 C4 C28 117.8(4) . . ?
O30 C4 O14 124.5(4) . . ?
O30 C4 C28 117.7(4) . . ?
O22 C6 O24 124.9(4) . . ?
O22 C6 C15 118.1(4) . . ?
O24 C6 C15 117.0(4) . . ?
C1 C12 H12A 109.5 . . ?
C1 C12 H12B 109.5 . . ?
C1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2 C13 H13A 109.5 . . ?
C2 C13 H13B 109.5 . . ?
C2 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C15 H15A 109.5 . . ?
C6 C15 H15B 109.5 . . ?
C6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C3 C18 H18A 109.5 . . ?
C3 C18 H18B 109.5 . . ?
C3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O9 C24 H24A 109.5 . . ?
O9 C24 H24B 109.5 . . ?
O9 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C4 C28 H28A 109.5 . . ?
C4 C28 H28B 109.5 . . ?
C4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O15 C29 H29A 109.5 . . ?
O15 C29 H29B 109.5 . . ?
O15 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O13 C31A H31A 109.5 . . ?
O13 C31A H31B 109.5 . . ?
O13 C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
O4 C32 H32A 109.7 . . ?
O4 C32 H32B 109.5 . . ?
O4 C32 H32C 109.2 . . ?
H32A C32 H32B 109.4 . . ?
H32A C32 H32C 109.4 . . ?
H32B C32 H32C 109.5 . . ?
O19 C34 H34A 109.5 . . ?
O19 C34 H34B 109.5 . . ?
O19 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O11 C52B H52A 109.5 . . ?
O11 C52B H52B 109.5 . . ?
O11 C52B H52C 109.5 . . ?
H52A C52B H52B 109.5 . . ?
H52A C52B H52C 109.5 . . ?
H52B C52B H52C 109.5 . . ?
O12 Al6 O28 98.66(13) . . ?
O12 Al6 O29 88.93(13) . . ?
O12 Al6 O45 166.98(14) . . ?
O16 Al6 O12 77.64(12) . . ?
O16 Al6 O28 172.92(14) . . ?
O16 Al6 O29 93.46(13) . . ?
O16 Al6 O45 91.11(13) . . ?
O20 Al6 O12 97.77(13) . . ?
O20 Al6 O16 97.01(13) . . ?
O20 Al6 O28 77.37(13) . . ?
O20 Al6 O29 168.57(13) . . ?
O20 Al6 O45 90.01(13) . . ?
O28 Al6 O29 92.51(13) . . ?
O28 Al6 O45 93.19(13) . . ?
O45 Al6 O29 85.19(13) . . ?
O21 Al7 O25 100.00(13) . . ?
O21 Al7 O32 89.67(13) . . ?
O21 Al7 O33 77.30(13) . . ?
O21 Al7 O35 96.31(13) . . ?
O21 Al7 O37 167.36(13) . . ?
O25 Al7 O32 92.20(13) . . ?
O25 Al7 O37 92.00(13) . . ?
O33 Al7 O25 174.45(15) . . ?
O33 Al7 O32 92.63(13) . . ?
O33 Al7 O37 91.07(14) . . ?
O35 Al7 O25 77.64(13) . . ?
O35 Al7 O32 168.95(14) . . ?
O35 Al7 O33 97.74(14) . . ?
O35 Al7 O37 90.08(13) . . ?
O37 Al7 O32 85.89(14) . . ?
O12 Al8 O26 168.54(13) . . ?
O12 Al8 O27 89.57(12) . . ?
O16 Al8 O12 77.49(13) . . ?
O16 Al8 O25 172.69(15) . . ?
O16 Al8 O26 92.00(13) . . ?
O16 Al8 O27 93.03(13) . . ?
O16 Al8 O35 97.55(13) . . ?
O25 Al8 O12 97.41(13) . . ?
O25 Al8 O26 93.46(13) . . ?
O25 Al8 O27 92.16(13) . . ?
O27 Al8 O26 86.38(13) . . ?
O35 Al8 O12 97.38(13) . . ?
O35 Al8 O25 77.76(13) . . ?
O35 Al8 O26 88.45(13) . . ?
O35 Al8 O27 168.38(14) . . ?
O21 Al9 O23 97.64(13) . . ?
O21 Al9 O34 167.40(15) . . ?
O21 Al9 O43 89.88(13) . . ?
O23 Al9 O34 88.80(13) . . ?
O23 Al9 O43 167.65(14) . . ?
O33 Al9 O21 77.29(13) . . ?
O33 Al9 O23 99.79(14) . . ?
O33 Al9 O34 90.99(14) . . ?
O33 Al9 O39 174.84(15) . . ?
O33 Al9 O43 91.39(14) . . ?
O34 Al9 O43 85.76(14) . . ?
O39 Al9 O21 98.99(14) . . ?
O39 Al9 O23 77.03(13) . . ?
O39 Al9 O34 92.99(14) . . ?
O39 Al9 O43 92.17(14) . . ?
O23 Al10 O38 97.26(13) . . ?
O23 Al10 O39 77.34(13) . . ?
O23 Al10 O40 89.79(14) . . ?
O23 Al10 O48 167.04(15) . . ?
O38 Al10 O40 167.23(15) . . ?
O38 Al10 O48 89.31(14) . . ?
O39 Al10 O38 99.09(14) . . ?
O39 Al10 O40 92.82(14) . . ?
O39 Al10 O48 90.64(14) . . ?
O40 Al10 O48 85.96(14) . . ?
O41 Al10 O23 99.95(14) . . ?
O41 Al10 O38 77.67(13) . . ?
O41 Al10 O39 175.57(14) . . ?
O41 Al10 O40 90.67(14) . . ?
O41 Al10 O48 92.34(14) . . ?
O20 Al11 O28 77.53(13) . . ?
O20 Al11 O31 97.03(13) . . ?
O20 Al11 O42 168.26(15) . . ?
O20 Al11 O44 90.35(14) . . ?
O20 Al11 O46 97.72(14) . . ?
O28 Al11 O31 100.66(13) . . ?
O28 Al11 O42 91.42(14) . . ?
O28 Al11 O44 92.48(14) . . ?
O31 Al11 O42 88.82(14) . . ?
O31 Al11 O44 166.04(15) . . ?
O44 Al11 O42 86.14(14) . . ?
O46 Al11 O28 174.58(14) . . ?
O46 Al11 O31 77.17(14) . . ?
O46 Al11 O42 93.49(14) . . ?
O46 Al11 O44 90.14(15) . . ?
O36 Al12 O38 97.31(14) . . ?
O36 Al12 O49 168.81(16) . . ?
O36 Al12 O51 90.30(14) . . ?
O36 Al12 O52 77.57(15) . . ?
O38 Al12 O49 88.74(14) . . ?
O38 Al12 O51 167.21(15) . . ?
O41 Al12 O36 96.46(14) . . ?
O41 Al12 O38 77.74(14) . . ?
O41 Al12 O49 94.02(14) . . ?
O41 Al12 O51 91.24(14) . . ?
O41 Al12 O52 173.54(16) . . ?
O51 Al12 O49 85.53(14) . . ?
O52 Al12 O38 100.40(15) . . ?
O52 Al12 O49 92.11(15) . . ?
O52 Al12 O51 91.24(16) . . ?
O31 Al13 O55 89.05(13) . . ?
O31 Al13 O58 166.96(16) . . ?
O46 Al13 O31 77.32(14) . . ?
O46 Al13 O47 98.56(15) . . ?
O46 Al13 O53 175.24(15) . . ?
O46 Al13 O55 93.43(15) . . ?
O46 Al13 O58 90.97(15) . . ?
O47 Al13 O31 97.57(13) . . ?
O47 Al13 O53 77.50(15) . . ?
O47 Al13 O55 167.31(17) . . ?
O47 Al13 O58 89.75(14) . . ?
O53 Al13 O31 100.41(15) . . ?
O53 Al13 O55 90.70(15) . . ?
O53 Al13 O58 91.69(16) . . ?
O55 Al13 O58 85.91(14) . . ?
O36 Al14 O50 98.02(14) . . ?
O36 Al14 O52 77.59(15) . . ?
O36 Al14 O54 97.67(15) . . ?
O36 Al14 O56 88.95(15) . . ?
O36 Al14 O60 168.14(17) . . ?
O50 Al14 O52 96.96(15) . . ?
O50 Al14 O56 168.40(16) . . ?
O50 Al14 O60 89.70(16) . . ?
O52 Al14 O56 93.58(15) . . ?
O52 Al14 O60 92.61(17) . . ?
O54 Al14 O50 77.37(15) . . ?
O54 Al14 O52 172.16(17) . . ?
O54 Al14 O56 92.57(15) . . ?
O54 Al14 O60 92.78(16) . . ?
O60 Al14 O56 84.98(17) . . ?
O47 Al15 O50 97.08(15) . . ?
O47 Al15 O53 77.63(15) . . ?
O47 Al15 O57 89.30(15) . . ?
O47 Al15 O59 168.38(16) . . ?
O50 Al15 O53 97.56(15) . . ?
O50 Al15 O57 169.14(16) . . ?
O50 Al15 O59 89.95(16) . . ?
O53 Al15 O57 92.38(15) . . ?
O53 Al15 O59 92.32(17) . . ?
O54 Al15 O47 98.65(15) . . ?
O54 Al15 O50 77.59(14) . . ?
O54 Al15 O53 173.58(16) . . ?
O54 Al15 O57 92.80(15) . . ?
O54 Al15 O59 91.88(16) . . ?
O59 Al15 O57 85.27(17) . . ?
Al6 O12 Al8 99.52(13) . . ?
C40A O12 Al6 122.4(3) . . ?
C40A O12 Al8 124.5(3) . . ?
C40B O12 Al6 124(2) . . ?
C40B O12 Al8 125(2) . . ?
Al8 O16 Al6 100.33(14) . . ?
C35 O16 Al6 128.2(3) . . ?
C35 O16 Al8 131.4(3) . . ?
Al11 O20 Al6 100.60(13) . . ?
C7A O20 Al6 126.4(4) . . ?
C7A O20 Al11 127.2(4) . . ?
C7B O20 Al6 123.6(11) . . ?
C7B O20 Al11 120.1(10) . . ?
Al7 O21 Al9 100.24(14) . . ?
C5A O21 Al7 126.1(5) . . ?
C5A O21 Al9 124.2(5) . . ?
C5B O21 Al7 127.6(5) . . ?
C5B O21 Al9 127.9(5) . . ?
Al10 O23 Al9 100.11(14) . . ?
C55A O23 Al9 128.1(6) . . ?
C55A O23 Al10 124.5(5) . . ?
C55B O23 Al9 117.4(8) . . ?
C55B O23 Al10 131.3(7) . . ?
Al8 O25 Al7 99.39(14) . . ?
C26A O25 Al7 128.0(8) . . ?
C26A O25 Al8 122.9(9) . . ?
C26B O25 Al7 125.0(10) . . ?
C26B O25 Al8 129.2(11) . . ?
C9 O26 Al8 126.9(3) . . ?
C10 O27 Al8 126.7(3) . . ?
Al11 O28 Al6 99.08(15) . . ?
C27A O28 Al6 125.4(4) . . ?
C27A O28 Al11 124.5(4) . . ?
C27B O28 Al6 127(2) . . ?
C27B O28 Al11 134(2) . . ?
C10 O29 Al6 126.9(3) . . ?
Al13 O31 Al11 99.45(14) . . ?
C51A O31 Al11 126.3(4) . . ?
C51A O31 Al13 123.3(4) . . ?
C51B O31 Al11 127.7(7) . . ?
C51B O31 Al13 129.3(6) . . ?
C11 O32 Al7 126.6(3) . . ?
Al9 O33 Al7 100.42(15) . . ?
C46 O33 Al7 120.5(5) . . ?
C46 O33 Al9 125.9(5) . . ?
C0BA O33 Al7 132.6(7) . . ?
C0BA O33 Al9 126.9(7) . . ?
C8 O34 Al9 127.0(3) . . ?
Al7 O35 Al8 100.30(14) . . ?
C54A O35 Al7 121.3(4) . . ?
C54A O35 Al8 122.7(4) . . ?
C54B O35 Al7 126.3(9) . . ?
C54B O35 Al8 122.8(9) . . ?
Al14 O36 Al12 100.43(16) . . ?
C61B O36 Al12 122.0(6) . . ?
C61B O36 Al14 124.5(6) . . ?
C61A O36 Al12 124.9(6) . . ?
C61A O36 Al14 122.5(5) . . ?
C9 O37 Al7 127.0(3) . . ?
Al12 O38 Al10 99.12(14) . . ?
C49A O38 Al10 125.5(4) . . ?
C49A O38 Al12 120.6(4) . . ?
C49B O38 Al10 126.2(9) . . ?
C49B O38 Al12 126.9(10) . . ?
Al10 O39 Al9 100.46(14) . . ?
C48 O39 Al9 127.5(3) . . ?
C48 O39 Al10 127.3(4) . . ?
C8 O40 Al10 126.7(3) . . ?
Al10 O41 Al12 100.61(14) . . ?
C42 O41 Al10 130.9(3) . . ?
C42 O41 Al12 128.3(3) . . ?
C22 O42 Al11 126.8(3) . . ?
C11 O43 Al9 127.5(3) . . ?
C14 O44 Al11 127.2(3) . . ?
C14 O45 Al6 127.1(3) . . ?
Al13 O46 Al11 100.89(16) . . ?
C41 O46 Al11 128.1(4) . . ?
C41 O46 Al13 131.0(4) . . ?
Al15 O47 Al13 100.41(16) . . ?
C60B O47 Al13 121.0(6) . . ?
C60B O47 Al15 125.2(5) . . ?
C60A O47 Al13 125.8(6) . . ?
C60A O47 Al15 125.6(6) . . ?
C16 O48 Al10 126.8(3) . . ?
C16 O49 Al12 125.8(3) . . ?
Al15 O50 Al14 99.90(15) . . ?
C50A O50 Al14 120.8(4) . . ?
C50A O50 Al15 123.2(4) . . ?
C50B O50 Al14 127.1(10) . . ?
C50B O50 Al15 125.5(10) . . ?
C23 O51 Al12 127.7(3) . . ?
Al12 O52 Al14 99.58(17) . . ?
C45A O52 Al12 126.0(5) . . ?
C45A O52 Al14 126.2(5) . . ?
C45B O52 Al12 130.0(16) . . ?
C45B O52 Al14 129.1(16) . . ?
Al15 O53 Al13 99.85(17) . . ?
C3A O53 Al13 125.4(3) . . ?
C3A O53 Al15 124.4(3) . . ?
C3B O53 Al13 119(2) . . ?
C3B O53 Al15 130(2) . . ?
Al15 O54 Al14 100.18(17) . . ?
C39 O54 Al14 130.2(3) . . ?
C39 O54 Al15 129.6(3) . . ?
C22 O55 Al13 127.0(3) . . ?
C23 O56 Al14 126.0(3) . . ?
C25 O57 Al15 126.8(3) . . ?
C25 O58 Al13 127.3(3) . . ?
C36 O59 Al15 127.4(4) . . ?
C36 O60 Al14 127.2(4) . . ?
O21 C5A H5AA 109.5 . . ?
O21 C5A H5AB 109.5 . . ?
O21 C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
O20 C7A H7AA 110.2 . . ?
O20 C7A H7AB 109.8 . . ?
O20 C7A H7AC 108.4 . . ?
H7AA C7A H7AB 109.4 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
O34 C8 C1B 116.6(5) . . ?
O40 C8 O34 125.0(4) . . ?
O40 C8 C1B 118.4(4) . . ?
O26 C9 O37 124.7(4) . . ?
O26 C9 C1A 118.1(4) . . ?
O37 C9 C1A 117.1(4) . . ?
O27 C10 C19 117.5(4) . . ?
O29 C10 O27 124.7(4) . . ?
O29 C10 C19 117.8(4) . . ?
O32 C11 C17 117.2(4) . . ?
O43 C11 O32 124.5(4) . . ?
O43 C11 C17 118.3(4) . . ?
O44 C14 O45 124.2(4) . . ?
O44 C14 C30 118.3(4) . . ?
O45 C14 C30 117.4(5) . . ?
O48 C16 O49 125.6(4) . . ?
O48 C16 C33 116.2(5) . . ?
O49 C16 C33 118.2(5) . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C9 C1A H1AA 109.5 . . ?
C9 C1A H1AB 109.5 . . ?
C9 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C8 C1B H1BA 109.5 . . ?
C8 C1B H1BB 109.5 . . ?
C8 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C20 H20A 109.5 . . ?
C22 C20 H20B 109.5 . . ?
C22 C20 H20C 109.5 . . ?
O42 C22 O55 124.7(4) . . ?
O42 C22 C20 117.6(4) . . ?
O55 C22 C20 117.7(4) . . ?
O51 C23 O56 124.8(5) . . ?
O51 C23 C38 117.0(5) . . ?
O56 C23 C38 118.2(5) . . ?
O57 C25 O58 124.6(5) . . ?
O57 C25 C37 118.4(5) . . ?
O58 C25 C37 117.0(5) . . ?
O25 C26A H26A 109.5 . . ?
O25 C26A H26B 109.5 . . ?
O25 C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
O28 C27A H27A 109.5 . . ?
O28 C27A H27B 109.5 . . ?
O28 C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C14 C30 H30A 109.5 . . ?
C14 C30 H30B 109.5 . . ?
C14 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C16 C33 H33A 109.5 . . ?
C16 C33 H33B 109.5 . . ?
C16 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O16 C35 H35A 109.5 . . ?
O16 C35 H35B 109.5 . . ?
O16 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O59 C36 C44 117.8(5) . . ?
O60 C36 O59 124.2(5) . . ?
O60 C36 C44 118.0(6) . . ?
C25 C37 H37A 109.5 . . ?
C25 C37 H37B 109.5 . . ?
C25 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C23 C38 H38A 109.5 . . ?
C23 C38 H38B 109.5 . . ?
C23 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O54 C39 H39A 109.5 . . ?
O54 C39 H39B 109.5 . . ?
O54 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O12 C40A H40A 109.5 . . ?
O12 C40A H40B 109.5 . . ?
O12 C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
O46 C41 H41A 109.5 . . ?
O46 C41 H41B 109.5 . . ?
O46 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O41 C42 H42A 109.5 . . ?
O41 C42 H42B 109.5 . . ?
O41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O53 C3A H3AA 109.5 . . ?
O53 C3A H3AB 109.5 . . ?
O53 C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C36 C44 H44A 109.5 . . ?
C36 C44 H44B 109.5 . . ?
C36 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O52 C45A H45A 109.5 . . ?
O52 C45A H45B 109.5 . . ?
O52 C45A H45C 109.5 . . ?
H45A C45A H45B 109.5 . . ?
H45A C45A H45C 109.5 . . ?
H45B C45A H45C 109.5 . . ?
O33 C46 H46A 109.5 . . ?
O33 C46 H46B 109.5 . . ?
O33 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O39 C48 H48A 109.5 . . ?
O39 C48 H48B 109.5 . . ?
O39 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O38 C49A H49A 109.5 . . ?
O38 C49A H49B 109.5 . . ?
O38 C49A H49C 109.5 . . ?
H49A C49A H49B 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
O50 C50A H50A 109.5 . . ?
O50 C50A H50B 109.5 . . ?
O50 C50A H50C 109.5 . . ?
H50A C50A H50B 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
O31 C51A H51A 109.3 . . ?
O31 C51A H51B 109.9 . . ?
O31 C51A H51C 109.3 . . ?
H51A C51A H51B 109.5 . . ?
H51A C51A H51C 109.4 . . ?
H51B C51A H51C 109.4 . . ?
O35 C54A H54A 109.5 . . ?
O35 C54A H54B 109.5 . . ?
O35 C54A H54C 109.5 . . ?
H54A C54A H54B 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
O23 C55A H55A 109.6 . . ?
O23 C55A H55B 110.0 . . ?
O23 C55A H55C 108.8 . . ?
H55A C55A H55B 109.4 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
O47 C60B H60A 109.5 . . ?
O47 C60B H60B 109.5 . . ?
O47 C60B H60C 109.5 . . ?
H60A C60B H60B 109.5 . . ?
H60A C60B H60C 109.5 . . ?
H60B C60B H60C 109.5 . . ?
O36 C61B H61A 109.5 . . ?
O36 C61B H61B 109.5 . . ?
O36 C61B H61C 109.5 . . ?
H61A C61B H61B 109.5 . . ?
H61A C61B H61C 109.5 . . ?
H61B C61B H61C 109.5 . . ?
O47 C60A H60D 109.9 . . ?
O47 C60A H60E 109.5 . . ?
O47 C60A H60F 109.0 . . ?
H60D C60A H60E 109.5 . . ?
H60D C60A H60F 109.4 . . ?
H60E C60A H60F 109.5 . . ?
O36 C61A H61D 109.2 . . ?
O36 C61A H61E 109.5 . . ?
O36 C61A H61F 109.7 . . ?
H61D C61A H61E 109.5 . . ?
H61D C61A H61F 109.4 . . ?
H61E C61A H61F 109.5 . . ?
O11 C52A H52D 109.5 . . ?
O11 C52A H52E 109.5 . . ?
O11 C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
O2 C1AB H1AD 109.5 . . ?
O2 C1AB H1AE 109.5 . . ?
O2 C1AB H1AF 109.5 . . ?
H1AD C1AB H1AE 109.5 . . ?
H1AD C1AB H1AF 109.5 . . ?
H1AE C1AB H1AF 109.5 . . ?
O2 C1AA H1AG 109.7 . . ?
O2 C1AA H1AH 109.2 . . ?
O2 C1AA H1AI 109.5 . . ?
H1AG C1AA H1AH 109.5 . . ?
H1AG C1AA H1AI 109.5 . . ?
H1AH C1AA H1AI 109.4 . . ?
O35 C54B H54D 109.5 . . ?
O35 C54B H54E 109.5 . . ?
O35 C54B H54F 109.5 . . ?
H54D C54B H54E 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
O20 C7B H7BA 109.5 . . ?
O20 C7B H7BB 109.5 . . ?
O20 C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
O23 C55B H55D 109.5 . . ?
O23 C55B H55E 109.5 . . ?
O23 C55B H55F 109.5 . . ?
H55D C55B H55E 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
O33 C0BA H0BA 109.5 . . ?
O33 C0BA H0BB 109.5 . . ?
O33 C0BA H0BC 109.5 . . ?
H0BA C0BA H0BB 109.5 . . ?
H0BA C0BA H0BC 109.5 . . ?
H0BB C0BA H0BC 109.5 . . ?
O38 C49B H49D 109.5 . . ?
O38 C49B H49E 109.5 . . ?
O38 C49B H49F 109.5 . . ?
H49D C49B H49E 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
O21 C5B H5BA 109.5 . . ?
O21 C5B H5BB 109.5 . . ?
O21 C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
O31 C51B H51D 110.9 . . ?
O31 C51B H51E 108.5 . . ?
O31 C51B H51F 109.1 . . ?
H51D C51B H51E 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.4 . . ?
O50 C50B H50D 109.5 . . ?
O50 C50B H50E 109.5 . . ?
O50 C50B H50F 109.5 . . ?
H50D C50B H50E 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
O1 C0AA H0AA 109.6 . . ?
O1 C0AA H0AB 109.6 . . ?
O1 C0AA H0AC 109.2 . . ?
H0AA C0AA H0AB 109.4 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
O5 C2BB H2BA 109.5 . . ?
O5 C2BB H2BB 109.5 . . ?
O5 C2BB H2BC 109.5 . . ?
H2BA C2BB H2BB 109.5 . . ?
H2BA C2BB H2BC 109.5 . . ?
H2BB C2BB H2BC 109.5 . . ?
O5 C2BA H2BD 109.5 . . ?
O5 C2BA H2BE 109.5 . . ?
O5 C2BA H2BF 109.5 . . ?
H2BD C2BA H2BE 109.5 . . ?
H2BD C2BA H2BF 109.5 . . ?
H2BE C2BA H2BF 109.5 . . ?
O53 C3B H3BA 109.5 . . ?
O53 C3B H3BB 109.5 . . ?
O53 C3B H3BC 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
O13 C31B H31D 109.5 . . ?
O13 C31B H31E 109.5 . . ?
O13 C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
O52 C45B H45D 109.5 . . ?
O52 C45B H45E 109.5 . . ?
O52 C45B H45F 109.5 . . ?
H45D C45B H45E 109.5 . . ?
H45D C45B H45F 109.5 . . ?
H45E C45B H45F 109.5 . . ?
O12 C40B H40D 109.5 . . ?
O12 C40B H40E 109.5 . . ?
O12 C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
O28 C27B H27D 109.5 . . ?
O28 C27B H27E 109.5 . . ?
O28 C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
O25 C26B H26D 109.5 . . ?
O25 C26B H26E 109.5 . . ?
O25 C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 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
Al1 O2 1.862(3) . ?
Al1 O3 1.860(3) . ?
Al1 O4 1.883(3) . ?
Al1 O7 1.911(3) . ?
Al1 O15 1.875(3) . ?
Al1 O17 1.920(3) . ?
Al2 O1 1.854(3) . ?
Al2 O5 1.869(3) . ?
Al2 O8 1.903(3) . ?
Al2 O9 1.877(3) . ?
Al2 O19 1.859(3) . ?
Al2 O22 1.914(3) . ?
Al3 O1 1.846(3) . ?
Al3 O3 1.852(3) . ?
Al3 O4 1.879(3) . ?
Al3 O6 1.914(3) . ?
Al3 O9 1.876(3) . ?
Al3 O10 1.911(3) . ?
Al4 Al5 2.8628(17) 3_444 ?
Al4 O5 1.882(3) . ?
Al4 O11 1.878(3) . ?
Al4 O13 1.862(3) . ?
Al4 O14 1.911(3) . ?
Al4 O19 1.852(3) . ?
Al4 O24 1.923(3) . ?
Al5 O2 1.860(3) . ?
Al5 O11 1.864(3) 3_444 ?
Al5 O13 1.872(3) 3_444 ?
Al5 O15 1.877(3) . ?
Al5 O18 1.912(3) . ?
Al5 O30 1.906(3) 3_444 ?
O1 C0AA 1.483(8) . ?
O2 C1AB 1.559(16) . ?
O2 C1AA 1.456(9) . ?
O3 C21 1.403(5) . ?
O4 C32 1.457(6) . ?
O5 C2BB 1.476(7) . ?
O5 C2BA 1.49(3) . ?
O6 C1 1.269(5) . ?
O7 C2 1.259(5) . ?
O8 C1 1.258(5) . ?
O9 C24 1.441(5) . ?
O10 C3 1.262(5) . ?
O11 C52B 1.545(10) . ?
O11 C52A 1.462(10) . ?
O13 C31A 1.445(12) . ?
O13 C31B 1.35(4) . ?
O14 C4 1.269(5) . ?
O15 C29 1.426(6) . ?
O17 C3 1.265(5) . ?
O18 C2 1.266(5) . ?
O19 C34 1.413(6) . ?
O22 C6 1.260(5) . ?
O24 C6 1.263(5) . ?
O30 C4 1.268(5) . ?
C1 C12 1.501(6) . ?
C2 C13 1.496(6) . ?
C3 C18 1.492(6) . ?
C4 C28 1.485(6) . ?
C6 C15 1.506(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C31A H31A 0.9600 . ?
C31A H31B 0.9600 . ?
C31A H31C 0.9600 . ?
C32 H32A 0.9594 . ?
C32 H32B 0.9605 . ?
C32 H32C 0.9598 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C52B H52A 0.9600 . ?
C52B H52B 0.9600 . ?
C52B H52C 0.9600 . ?
Al6 O12 1.866(3) . ?
Al6 O16 1.859(3) . ?
Al6 O20 1.857(3) . ?
Al6 O28 1.877(3) . ?
Al6 O29 1.918(3) . ?
Al6 O45 1.904(3) . ?
Al7 O21 1.859(3) . ?
Al7 O25 1.876(3) . ?
Al7 O32 1.911(3) . ?
Al7 O33 1.861(3) . ?
Al7 O35 1.859(3) . ?
Al7 O37 1.910(3) . ?
Al8 O12 1.873(3) . ?
Al8 O16 1.858(3) . ?
Al8 O25 1.869(3) . ?
Al8 O26 1.919(3) . ?
Al8 O27 1.915(3) . ?
Al8 O35 1.861(3) . ?
Al9 O21 1.864(3) . ?
Al9 O23 1.874(3) . ?
Al9 O33 1.857(3) . ?
Al9 O34 1.913(3) . ?
Al9 O39 1.864(3) . ?
Al9 O43 1.914(3) . ?
Al10 O23 1.862(3) . ?
Al10 O38 1.879(3) . ?
Al10 O39 1.863(3) . ?
Al10 O40 1.911(3) . ?
Al10 O41 1.854(3) . ?
Al10 O48 1.920(3) . ?
Al11 O20 1.853(3) . ?
Al11 O28 1.874(3) . ?
Al11 O31 1.878(3) . ?
Al11 O42 1.916(3) . ?
Al11 O44 1.914(3) . ?
Al11 O46 1.861(3) . ?
Al12 O36 1.863(3) . ?
Al12 O38 1.873(3) . ?
Al12 O41 1.857(3) . ?
Al12 O49 1.923(3) . ?
Al12 O51 1.902(3) . ?
Al12 O52 1.865(4) . ?
Al13 O31 1.878(3) . ?
Al13 O46 1.856(4) . ?
Al13 O47 1.862(3) . ?
Al13 O53 1.869(4) . ?
Al13 O55 1.909(3) . ?
Al13 O58 1.914(3) . ?
Al14 O36 1.853(3) . ?
Al14 O50 1.867(3) . ?
Al14 O52 1.874(4) . ?
Al14 O54 1.864(4) . ?
Al14 O56 1.916(3) . ?
Al14 O60 1.914(4) . ?
Al15 O47 1.859(4) . ?
Al15 O50 1.863(3) . ?
Al15 O53 1.868(3) . ?
Al15 O54 1.858(3) . ?
Al15 O57 1.920(4) . ?
Al15 O59 1.918(4) . ?
O12 C40A 1.478(6) . ?
O12 C40B 1.45(4) . ?
O16 C35 1.402(6) . ?
O20 C7A 1.477(9) . ?
O20 C7B 1.72(3) . ?
O21 C5A 1.510(10) . ?
O21 C5B 1.420(12) . ?
O23 C55A 1.468(10) . ?
O23 C55B 1.485(16) . ?
O25 C26A 1.47(2) . ?
O25 C26B 1.36(2) . ?
O26 C9 1.256(5) . ?
O27 C10 1.267(5) . ?
O28 C27A 1.461(8) . ?
O28 C27B 1.23(5) . ?
O29 C10 1.263(5) . ?
O31 C51A 1.447(10) . ?
O31 C51B 1.442(15) . ?
O32 C11 1.266(5) . ?
O33 C46 1.532(11) . ?
O33 C0BA 1.323(15) . ?
O34 C8 1.268(5) . ?
O35 C54A 1.549(10) . ?
O35 C54B 1.45(3) . ?
O36 C61B 1.591(17) . ?
O36 C61A 1.498(16) . ?
O37 C9 1.260(5) . ?
O38 C49A 1.496(8) . ?
O38 C49B 1.44(2) . ?
O39 C48 1.386(6) . ?
O40 C8 1.256(6) . ?
O41 C42 1.399(6) . ?
O42 C22 1.263(6) . ?
O43 C11 1.259(5) . ?
O44 C14 1.260(6) . ?
O45 C14 1.269(5) . ?
O46 C41 1.405(6) . ?
O47 C60B 1.580(14) . ?
O47 C60A 1.496(13) . ?
O48 C16 1.260(6) . ?
O49 C16 1.261(6) . ?
O50 C50A 1.481(8) . ?
O50 C50B 1.54(2) . ?
O51 C23 1.259(6) . ?
O52 C45A 1.496(11) . ?
O52 C45B 1.31(4) . ?
O53 C3A 1.469(7) . ?
O53 C3B 1.23(5) . ?
O54 C39 1.408(6) . ?
O55 C22 1.267(5) . ?
O56 C23 1.268(6) . ?
O57 C25 1.261(6) . ?
O58 C25 1.263(6) . ?
O59 C36 1.266(7) . ?
O60 C36 1.259(6) . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
C7A H7AA 0.9607 . ?
C7A H7AB 0.9597 . ?
C7A H7AC 0.9603 . ?
C8 C1B 1.498(6) . ?
C9 C1A 1.497(6) . ?
C10 C19 1.503(6) . ?
C11 C17 1.492(6) . ?
C14 C30 1.482(6) . ?
C16 C33 1.493(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C22 1.491(6) . ?
C23 C38 1.502(7) . ?
C25 C37 1.496(7) . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C44 1.486(8) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40A H40A 0.9600 . ?
C40A H40B 0.9600 . ?
C40A H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45A H45A 0.9600 . ?
C45A H45B 0.9600 . ?
C45A H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49A H49A 0.9600 . ?
C49A H49B 0.9600 . ?
C49A H49C 0.9600 . ?
C50A H50A 0.9600 . ?
C50A H50B 0.9600 . ?
C50A H50C 0.9600 . ?
C51A H51A 0.9598 . ?
C51A H51B 0.9598 . ?
C51A H51C 0.9605 . ?
C54A H54A 0.9600 . ?
C54A H54B 0.9600 . ?
C54A H54C 0.9600 . ?
C55A H55A 0.9600 . ?
C55A H55B 0.9606 . ?
C55A H55C 0.9598 . ?
C60B H60A 0.9600 . ?
C60B H60B 0.9600 . ?
C60B H60C 0.9600 . ?
C61B H61A 0.9600 . ?
C61B H61B 0.9600 . ?
C61B H61C 0.9600 . ?
C60A H60D 0.9607 . ?
C60A H60E 0.9596 . ?
C60A H60F 0.9602 . ?
C61A H61D 0.9605 . ?
C61A H61E 0.9593 . ?
C61A H61F 0.9599 . ?
C52A H52D 0.9600 . ?
C52A H52E 0.9600 . ?
C52A H52F 0.9600 . ?
C1AB H1AD 0.9600 . ?
C1AB H1AE 0.9600 . ?
C1AB H1AF 0.9600 . ?
C1AA H1AG 0.9600 . ?
C1AA H1AH 0.9597 . ?
C1AA H1AI 0.9605 . ?
C54B H54D 0.9600 . ?
C54B H54E 0.9600 . ?
C54B H54F 0.9600 . ?
C7B H7BA 0.9600 . ?
C7B H7BB 0.9600 . ?
C7B H7BC 0.9600 . ?
C55B H55D 0.9600 . ?
C55B H55E 0.9600 . ?
C55B H55F 0.9600 . ?
C0BA H0BA 0.9600 . ?
C0BA H0BB 0.9600 . ?
C0BA H0BC 0.9600 . ?
C49B H49D 0.9600 . ?
C49B H49E 0.9600 . ?
C49B H49F 0.9600 . ?
C5B H5BA 0.9600 . ?
C5B H5BB 0.9600 . ?
C5B H5BC 0.9600 . ?
C51B H51D 0.9597 . ?
C51B H51E 0.9602 . ?
C51B H51F 0.9605 . ?
C50B H50D 0.9600 . ?
C50B H50E 0.9600 . ?
C50B H50F 0.9600 . ?
C0AA H0AA 0.9594 . ?
C0AA H0AB 0.9602 . ?
C0AA H0AC 0.9607 . ?
C2BB H2BA 0.9600 . ?
C2BB H2BB 0.9600 . ?
C2BB H2BC 0.9600 . ?
C2BA H2BD 0.9600 . ?
C2BA H2BE 0.9600 . ?
C2BA H2BF 0.9600 . ?
C3B H3BA 0.9600 . ?
C3B H3BB 0.9600 . ?
C3B H3BC 0.9600 . ?
C31B H31D 0.9600 . ?
C31B H31E 0.9600 . ?
C31B H31F 0.9600 . ?
C45B H45D 0.9600 . ?
C45B H45E 0.9600 . ?
C45B H45F 0.9600 . ?
C40B H40D 0.9600 . ?
C40B H40E 0.9600 . ?
C40B H40F 0.9600 . ?
C27B H27D 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9600 . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 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
Al1 O7 C2 O18 4.0(6) . . . . ?
Al1 O7 C2 C13 -175.5(3) . . . . ?
Al1 O17 C3 O10 5.4(6) . . . . ?
Al1 O17 C3 C18 -175.8(3) . . . . ?
Al2 O8 C1 O6 2.8(6) . . . . ?
Al2 O8 C1 C12 -177.3(3) . . . . ?
Al2 O22 C6 O24 4.6(6) . . . . ?
Al2 O22 C6 C15 -176.2(3) . . . . ?
Al3 O6 C1 O8 -1.3(6) . . . . ?
Al3 O6 C1 C12 178.8(3) . . . . ?
Al3 O10 C3 O17 -4.2(6) . . . . ?
Al3 O10 C3 C18 177.0(3) . . . . ?
Al4 Al5 O2 Al1 -155.71(9) 3_444 . . . ?
Al4 Al5 O2 C1AB 64.4(7) 3_444 . . . ?
Al4 Al5 O2 C1AA -4.8(6) 3_444 . . . ?
Al4 Al5 O15 Al1 124.43(13) 3_444 . . . ?
Al4 Al5 O15 C29 -85.9(4) 3_444 . . . ?
Al4 O14 C4 O30 0.2(6) . . . . ?
Al4 O14 C4 C28 -179.2(4) . . . . ?
Al4 O24 C6 O22 -3.4(6) . . . . ?
Al4 O24 C6 C15 177.4(3) . . . . ?
Al5 Al4 O5 Al2 -152.58(9) 3_444 . . . ?
Al5 Al4 O5 C2BB 66.9(4) 3_444 . . . ?
Al5 Al4 O5 C2BA 3.1(19) 3_444 . . . ?
Al5 Al4 O11 C52B -134.8(6) 3_444 . . . ?
Al5 Al4 O11 C52A 152.7(7) 3_444 . . . ?
Al5 Al4 O13 C31A 151.1(6) 3_444 . . . ?
Al5 Al4 O13 C31B -174.9(17) 3_444 . . . ?
Al5 Al4 O19 Al2 126.03(12) 3_444 . . . ?
Al5 Al4 O19 C34 -52.7(4) 3_444 . . . ?
Al5 O18 C2 O7 -8.5(6) . . . . ?
Al5 O18 C2 C13 171.0(3) . . . . ?
Al5 O30 C4 O14 2.2(6) 3_444 . . . ?
Al5 O30 C4 C28 -178.3(4) 3_444 . . . ?
O1 Al2 O5 Al4 112.48(13) . . . . ?
O1 Al2 O5 C2BB -104.8(4) . . . . ?
O1 Al2 O5 C2BA -40(2) . . . . ?
O1 Al2 O9 Al3 -15.91(12) . . . . ?
O1 Al2 O9 C24 -159.5(3) . . . . ?
O1 Al2 O19 Al4 -111.24(13) . . . . ?
O1 Al2 O19 C34 67.6(4) . . . . ?
O1 Al3 O3 Al1 113.41(13) . . . . ?
O1 Al3 O3 C21 -61.1(4) . . . . ?
O1 Al3 O4 Al1 -111.72(13) . . . . ?
O1 Al3 O4 C32 106.7(3) . . . . ?
O1 Al3 O9 Al2 15.97(12) . . . . ?
O1 Al3 O9 C24 159.4(3) . . . . ?
O2 Al1 O3 Al3 -114.47(14) . . . . ?
O2 Al1 O3 C21 59.9(4) . . . . ?
O2 Al1 O4 Al3 112.93(13) . . . . ?
O2 Al1 O4 C32 -105.7(3) . . . . ?
O2 Al1 O15 Al5 -17.43(13) . . . . ?
O2 Al1 O15 C29 -167.3(4) . . . . ?
O2 Al5 O15 Al1 17.45(13) . . . . ?
O2 Al5 O15 C29 167.2(4) . . . . ?
O3 Al1 O2 Al5 -167.18(13) . . . . ?
O3 Al1 O2 C1AB -31.1(7) . . . . ?
O3 Al1 O2 C1AA 41.2(6) . . . . ?
O3 Al1 O4 Al3 16.83(12) . . . . ?
O3 Al1 O4 C32 158.2(3) . . . . ?
O3 Al3 O1 Al2 167.63(13) . . . . ?
O3 Al3 O1 C0AA -39.9(5) . . . . ?
O3 Al3 O4 Al1 -16.89(13) . . . . ?
O3 Al3 O4 C32 -158.5(3) . . . . ?
O4 Al1 O2 Al5 114.52(13) . . . . ?
O4 Al1 O2 C1AB -109.4(7) . . . . ?
O4 Al1 O2 C1AA -37.1(6) . . . . ?
O4 Al1 O3 Al3 -17.20(13) . . . . ?
O4 Al1 O3 C21 157.1(4) . . . . ?
O4 Al1 O15 Al5 -114.58(14) . . . . ?
O4 Al1 O15 C29 95.5(4) . . . . ?
O4 Al3 O1 Al2 -114.10(13) . . . . ?
O4 Al3 O1 C0AA 38.4(5) . . . . ?
O4 Al3 O3 Al1 17.21(13) . . . . ?
O4 Al3 O3 C21 -157.3(4) . . . . ?
O4 Al3 O9 Al2 111.63(13) . . . . ?
O4 Al3 O9 C24 -104.9(3) . . . . ?
O5 Al2 O1 Al3 115.10(13) . . . . ?
O5 Al2 O1 C0AA -37.1(5) . . . . ?
O5 Al2 O9 Al3 -109.64(13) . . . . ?
O5 Al2 O9 C24 106.8(3) . . . . ?
O5 Al2 O19 Al4 -16.94(12) . . . . ?
O5 Al2 O19 C34 161.9(4) . . . . ?
O5 Al4 O11 Al5 -113.53(13) . . . 3_444 ?
O5 Al4 O11 C52B 111.7(5) . . . . ?
O5 Al4 O11 C52A 39.2(7) . . . . ?
O5 Al4 O13 Al5 115.44(13) . . . 3_444 ?
O5 Al4 O13 C31A -93.4(6) . . . . ?
O5 Al4 O13 C31B -59.4(17) . . . . ?
O5 Al4 O19 Al2 16.83(12) . . . . ?
O5 Al4 O19 C34 -161.9(4) . . . . ?
O6 Al3 O1 Al2 76.22(13) . . . . ?
O6 Al3 O1 C0AA -131.3(5) . . . . ?
O6 Al3 O3 Al1 -157.10(14) . . . . ?
O6 Al3 O3 C21 28.4(4) . . . . ?
O6 Al3 O4 Al1 10.9(7) . . . . ?
O6 Al3 O4 C32 -130.7(6) . . . . ?
O6 Al3 O9 Al2 -72.87(14) . . . . ?
O6 Al3 O9 C24 70.6(3) . . . . ?
O7 Al1 O2 Al5 -76.78(14) . . . . ?
O7 Al1 O2 C1AB 59.3(7) . . . . ?
O7 Al1 O2 C1AA 131.6(6) . . . . ?
O7 Al1 O3 Al3 156.78(14) . . . . ?
O7 Al1 O3 C21 -28.9(4) . . . . ?
O7 Al1 O4 Al3 -9.9(6) . . . . ?
O7 Al1 O4 C32 131.4(6) . . . . ?
O7 Al1 O15 Al5 70.32(14) . . . . ?
O7 Al1 O15 C29 -79.6(4) . . . . ?
O8 Al2 O1 Al3 -75.58(14) . . . . ?
O8 Al2 O1 C0AA 132.3(5) . . . . ?
O8 Al2 O5 Al4 -5.1(7) . . . . ?
O8 Al2 O5 C2BB 137.7(7) . . . . ?
O8 Al2 O5 C2BA -158(2) . . . . ?
O8 Al2 O9 Al3 73.70(13) . . . . ?
O8 Al2 O9 C24 -69.9(3) . . . . ?
O8 Al2 O19 Al4 158.63(13) . . . . ?
O8 Al2 O19 C34 -22.6(4) . . . . ?
O9 Al2 O1 Al3 16.27(12) . . . . ?
O9 Al2 O1 C0AA -135.9(5) . . . . ?
O9 Al2 O5 Al4 -168.96(12) . . . . ?
O9 Al2 O5 C2BB -26.2(4) . . . . ?
O9 Al2 O5 C2BA 38(2) . . . . ?
O9 Al3 O1 Al2 -16.27(12) . . . . ?
O9 Al3 O1 C0AA 136.2(5) . . . . ?
O9 Al3 O4 Al1 169.27(13) . . . . ?
O9 Al3 O4 C32 27.7(4) . . . . ?
O10 Al3 O1 Al2 11.2(8) . . . . ?
O10 Al3 O1 C0AA 163.7(8) . . . . ?
O10 Al3 O3 Al1 -70.85(14) . . . . ?
O10 Al3 O3 C21 114.7(4) . . . . ?
O10 Al3 O4 Al1 77.00(13) . . . . ?
O10 Al3 O4 C32 -64.6(3) . . . . ?
O10 Al3 O9 Al2 -159.12(13) . . . . ?
O10 Al3 O9 C24 -15.7(3) . . . . ?
O11 Al4 O5 Al2 -113.14(13) . . . . ?
O11 Al4 O5 C2BB 106.3(4) . . . . ?
O11 Al4 O5 C2BA 42.6(19) . . . . ?
O11 Al4 O13 Al5 17.55(12) . . . 3_444 ?
O11 Al4 O13 C31A 168.7(6) . . . . ?
O11 Al4 O13 C31B -157.3(17) . . . . ?
O11 Al4 O19 Al2 114.64(13) . . . . ?
O11 Al4 O19 C34 -64.1(4) . . . . ?
O11 Al5 O2 Al1 -116.93(13) 3_444 . . . ?
O11 Al5 O2 C1AB 103.2(7) 3_444 . . . ?
O11 Al5 O2 C1AA 34.0(6) 3_444 . . . ?
O11 Al5 O15 Al1 111.42(14) 3_444 . . . ?
O11 Al5 O15 C29 -98.9(4) 3_444 . . . ?
O13 Al4 O5 Al2 168.53(12) . . . . ?
O13 Al4 O5 C2BB 28.0(4) . . . . ?
O13 Al4 O5 C2BA -35.7(19) . . . . ?
O13 Al4 O11 Al5 -17.61(12) . . . 3_444 ?
O13 Al4 O11 C52B -152.4(5) . . . . ?
O13 Al4 O11 C52A 135.1(7) . . . . ?
O13 Al5 O2 Al1 164.96(13) 3_444 . . . ?
O13 Al5 O2 C1AB 25.1(8) 3_444 . . . ?
O13 Al5 O2 C1AA -44.1(6) 3_444 . . . ?
O14 Al4 O5 Al2 17.4(6) . . . . ?
O14 Al4 O5 C2BB -123.2(7) . . . . ?
O14 Al4 O5 C2BA 173(2) . . . . ?
O14 Al4 O11 Al5 76.54(14) . . . 3_444 ?
O14 Al4 O11 C52B -58.2(5) . . . . ?
O14 Al4 O11 C52A -130.7(7) . . . . ?
O14 Al4 O13 Al5 -70.96(13) . . . 3_444 ?
O14 Al4 O13 C31A 80.2(6) . . . . ?
O14 Al4 O13 C31B 114.2(17) . . . . ?
O14 Al4 O19 Al2 -155.76(13) . . . . ?
O14 Al4 O19 C34 25.5(4) . . . . ?
O15 Al1 O2 Al5 17.64(13) . . . . ?
O15 Al1 O2 C1AB 153.8(7) . . . . ?
O15 Al1 O2 C1AA -134.0(6) . . . . ?
O15 Al1 O4 Al3 -168.48(13) . . . . ?
O15 Al1 O4 C32 -27.1(3) . . . . ?
O15 Al5 O2 Al1 -17.63(13) . . . . ?
O15 Al5 O2 C1AB -157.5(8) . . . . ?
O15 Al5 O2 C1AA 133.3(6) . . . . ?
O17 Al1 O2 Al5 -15.6(7) . . . . ?
O17 Al1 O2 C1AB 120.5(9) . . . . ?
O17 Al1 O2 C1AA -167.2(8) . . . . ?
O17 Al1 O3 Al3 71.22(14) . . . . ?
O17 Al1 O3 C21 -114.4(4) . . . . ?
O17 Al1 O4 Al3 -76.25(14) . . . . ?
O17 Al1 O4 C32 65.1(3) . . . . ?
O17 Al1 O15 Al5 156.01(13) . . . . ?
O17 Al1 O15 C29 6.1(4) . . . . ?
O18 Al5 O2 Al1 74.64(14) . . . . ?
O18 Al5 O2 C1AB -65.2(7) . . . . ?
O18 Al5 O2 C1AA -134.4(6) . . . . ?
O18 Al5 O15 Al1 -72.58(14) . . . . ?
O18 Al5 O15 C29 77.1(4) . . . . ?
O19 Al2 O1 Al3 -166.70(13) . . . . ?
O19 Al2 O1 C0AA 41.1(5) . . . . ?
O19 Al2 O5 Al4 16.59(12) . . . . ?
O19 Al2 O5 C2BB 159.4(4) . . . . ?
O19 Al2 O5 C2BA -136(2) . . . . ?
O19 Al4 O5 Al2 -16.66(12) . . . . ?
O19 Al4 O5 C2BB -157.2(4) . . . . ?
O19 Al4 O5 C2BA 139.1(19) . . . . ?
O19 Al4 O11 Al5 167.88(13) . . . 3_444 ?
O19 Al4 O11 C52B 33.1(5) . . . . ?
O19 Al4 O11 C52A -39.4(7) . . . . ?
O22 Al2 O1 Al3 -3.9(8) . . . . ?
O22 Al2 O1 C0AA -156.0(8) . . . . ?
O22 Al2 O5 Al4 -76.68(14) . . . . ?
O22 Al2 O5 C2BB 66.1(4) . . . . ?
O22 Al2 O5 C2BA 131(2) . . . . ?
O22 Al2 O9 Al3 160.50(13) . . . . ?
O22 Al2 O9 C24 16.9(3) . . . . ?
O22 Al2 O19 Al4 71.84(14) . . . . ?
O22 Al2 O19 C34 -109.4(4) . . . . ?
O24 Al4 O5 Al2 76.90(13) . . . . ?
O24 Al4 O5 C2BB -63.7(4) . . . . ?
O24 Al4 O5 C2BA -127.4(19) . . . . ?
O24 Al4 O11 Al5 13.9(7) . . . 3_444 ?
O24 Al4 O11 C52B -120.8(8) . . . . ?
O24 Al4 O11 C52A 166.7(8) . . . . ?
O24 Al4 O13 Al5 -155.86(13) . . . 3_444 ?
O24 Al4 O13 C31A -4.7(6) . . . . ?
O24 Al4 O13 C31B 29.3(17) . . . . ?
O24 Al4 O19 Al2 -70.90(14) . . . . ?
O24 Al4 O19 C34 110.4(4) . . . . ?
O30 Al5 O2 Al1 4.6(8) 3_444 . . . ?
O30 Al5 O2 C1AB -135.2(10) 3_444 . . . ?
O30 Al5 O2 C1AA 155.6(8) 3_444 . . . ?
O30 Al5 O15 Al1 -158.21(14) 3_444 . . . ?
O30 Al5 O15 C29 -8.5(4) 3_444 . . . ?
Al6 O29 C10 O27 3.3(6) . . . . ?
Al6 O29 C10 C19 -176.6(3) . . . . ?
Al6 O45 C14 O44 2.4(6) . . . . ?
Al6 O45 C14 C30 -180.0(3) . . . . ?
Al7 O32 C11 O43 -1.0(6) . . . . ?
Al7 O32 C11 C17 178.0(3) . . . . ?
Al7 O37 C9 O26 7.0(7) . . . . ?
Al7 O37 C9 C1A -170.9(3) . . . . ?
Al8 O26 C9 O37 -3.1(7) . . . . ?
Al8 O26 C9 C1A 174.7(3) . . . . ?
Al8 O27 C10 O29 -4.7(6) . . . . ?
Al8 O27 C10 C19 175.1(3) . . . . ?
Al9 O34 C8 O40 -3.9(6) . . . . ?
Al9 O34 C8 C1B 175.7(3) . . . . ?
Al9 O43 C11 O32 -0.9(6) . . . . ?
Al9 O43 C11 C17 -180.0(3) . . . . ?
Al10 O40 C8 O34 5.3(6) . . . . ?
Al10 O40 C8 C1B -174.3(3) . . . . ?
Al10 O48 C16 O49 6.2(6) . . . . ?
Al10 O48 C16 C33 -173.6(3) . . . . ?
Al11 O42 C22 O55 -5.6(7) . . . . ?
Al11 O42 C22 C20 174.6(3) . . . . ?
Al11 O44 C14 O45 -3.7(6) . . . . ?
Al11 O44 C14 C30 178.6(3) . . . . ?
Al12 O49 C16 O48 -3.2(6) . . . . ?
Al12 O49 C16 C33 176.5(3) . . . . ?
Al12 O51 C23 O56 -3.2(8) . . . . ?
Al12 O51 C23 C38 177.0(4) . . . . ?
Al13 O55 C22 O42 6.1(7) . . . . ?
Al13 O55 C22 C20 -174.1(3) . . . . ?
Al13 O58 C25 O57 -2.0(8) . . . . ?
Al13 O58 C25 C37 177.3(4) . . . . ?
Al14 O56 C23 O51 -1.7(8) . . . . ?
Al14 O56 C23 C38 178.1(4) . . . . ?
Al14 O60 C36 O59 1.4(9) . . . . ?
Al14 O60 C36 C44 -178.8(4) . . . . ?
Al15 O57 C25 O58 3.4(8) . . . . ?
Al15 O57 C25 C37 -175.8(4) . . . . ?
Al15 O59 C36 O60 -2.9(9) . . . . ?
Al15 O59 C36 C44 177.3(4) . . . . ?
O12 Al6 O16 Al8 -17.08(13) . . . . ?
O12 Al6 O16 C35 164.8(4) . . . . ?
O12 Al6 O20 Al11 114.97(14) . . . . ?
O12 Al6 O20 C7A -39.5(6) . . . . ?
O12 Al6 O20 C7B -107.5(13) . . . . ?
O12 Al6 O28 Al11 -113.56(14) . . . . ?
O12 Al6 O28 C27A 101.7(4) . . . . ?
O12 Al6 O28 C27B 69(2) . . . . ?
O12 Al8 O16 Al6 17.02(13) . . . . ?
O12 Al8 O16 C35 -165.0(5) . . . . ?
O12 Al8 O25 Al7 112.71(14) . . . . ?
O12 Al8 O25 C26A -99.1(9) . . . . ?
O12 Al8 O25 C26B -95.2(14) . . . . ?
O12 Al8 O35 Al7 -112.95(14) . . . . ?
O12 Al8 O35 C54A 108.9(6) . . . . ?
O12 Al8 O35 C54B 33.4(12) . . . . ?
O16 Al6 O12 Al8 16.89(13) . . . . ?
O16 Al6 O12 C40A 158.8(4) . . . . ?
O16 Al6 O12 C40B -128(3) . . . . ?
O16 Al6 O20 Al11 -166.62(13) . . . . ?
O16 Al6 O20 C7A 38.9(6) . . . . ?
O16 Al6 O20 C7B -29.1(13) . . . . ?
O16 Al8 O12 Al6 -16.91(13) . . . . ?
O16 Al8 O12 C40A -157.6(4) . . . . ?
O16 Al8 O12 C40B 127(3) . . . . ?
O16 Al8 O35 Al7 168.77(14) . . . . ?
O16 Al8 O35 C54A 30.6(6) . . . . ?
O16 Al8 O35 C54B -44.8(12) . . . . ?
O20 Al6 O12 Al8 112.42(14) . . . . ?
O20 Al6 O12 C40A -105.7(4) . . . . ?
O20 Al6 O12 C40B -32(3) . . . . ?
O20 Al6 O16 Al8 -113.54(14) . . . . ?
O20 Al6 O16 C35 68.4(4) . . . . ?
O20 Al6 O28 Al11 -17.48(12) . . . . ?
O20 Al6 O28 C27A -162.3(5) . . . . ?
O20 Al6 O28 C27B 165(2) . . . . ?
O20 Al11 O28 Al6 17.51(13) . . . . ?
O20 Al11 O28 C27A 162.7(5) . . . . ?
O20 Al11 O28 C27B -165(3) . . . . ?
O20 Al11 O31 Al13 -113.46(14) . . . . ?
O20 Al11 O31 C51A 102.2(6) . . . . ?
O20 Al11 O31 C51B 46.8(10) . . . . ?
O20 Al11 O46 Al13 112.89(14) . . . . ?
O20 Al11 O46 C41 -68.3(4) . . . . ?
O21 Al7 O25 Al8 -111.09(14) . . . . ?
O21 Al7 O25 C26A 103.1(11) . . . . ?
O21 Al7 O25 C26B 95.2(14) . . . . ?
O21 Al7 O33 Al9 -16.60(14) . . . . ?
O21 Al7 O33 C46 -159.7(5) . . . . ?
O21 Al7 O33 C0BA 159.8(13) . . . . ?
O21 Al7 O35 Al8 115.77(14) . . . . ?
O21 Al7 O35 C54A -105.4(6) . . . . ?
O21 Al7 O35 C54B -29.0(12) . . . . ?
O21 Al9 O23 Al10 -114.57(14) . . . . ?
O21 Al9 O23 C55A 36.0(7) . . . . ?
O21 Al9 O23 C55B 97.6(10) . . . . ?
O21 Al9 O33 Al7 16.55(14) . . . . ?
O21 Al9 O33 C46 156.9(6) . . . . ?
O21 Al9 O33 C0BA -160.2(12) . . . . ?
O21 Al9 O39 Al10 112.91(14) . . . . ?
O21 Al9 O39 C48 -90.4(6) . . . . ?
O23 Al9 O21 Al7 -114.93(14) . . . . ?
O23 Al9 O21 C5A 97.2(6) . . . . ?
O23 Al9 O21 C5B 42.8(9) . . . . ?
O23 Al9 O33 Al7 112.25(15) . . . . ?
O23 Al9 O33 C46 -107.4(6) . . . . ?
O23 Al9 O33 C0BA -64.5(12) . . . . ?
O23 Al9 O39 Al10 17.07(13) . . . . ?
O23 Al9 O39 C48 173.8(6) . . . . ?
O23 Al10 O38 Al12 115.25(14) . . . . ?
O23 Al10 O38 C49A -106.3(5) . . . . ?
O23 Al10 O38 C49B -35.3(14) . . . . ?
O23 Al10 O39 Al9 -17.16(13) . . . . ?
O23 Al10 O39 C48 -174.0(6) . . . . ?
O23 Al10 O41 Al12 -112.15(14) . . . . ?
O23 Al10 O41 C42 72.4(5) . . . . ?
O25 Al7 O21 Al9 -168.43(13) . . . . ?
O25 Al7 O21 C5A -21.5(6) . . . . ?
O25 Al7 O21 C5B 33.7(9) . . . . ?
O25 Al7 O35 Al8 16.87(13) . . . . ?
O25 Al7 O35 C54A 155.7(6) . . . . ?
O25 Al7 O35 C54B -127.9(12) . . . . ?
O25 Al8 O12 Al6 168.41(13) . . . . ?
O25 Al8 O12 C40A 27.7(4) . . . . ?
O25 Al8 O12 C40B -47(3) . . . . ?
O25 Al8 O35 Al7 -16.93(13) . . . . ?
O25 Al8 O35 C54A -155.1(6) . . . . ?
O25 Al8 O35 C54B 129.5(12) . . . . ?
O26 Al8 O12 Al6 7.0(8) . . . . ?
O26 Al8 O12 C40A -133.7(7) . . . . ?
O26 Al8 O12 C40B 151(3) . . . . ?
O26 Al8 O16 Al6 -158.35(14) . . . . ?
O26 Al8 O16 C35 19.7(5) . . . . ?
O26 Al8 O25 Al7 -70.94(15) . . . . ?
O26 Al8 O25 C26A 77.3(9) . . . . ?
O26 Al8 O25 C26B 81.2(14) . . . . ?
O26 Al8 O35 Al7 76.95(14) . . . . ?
O26 Al8 O35 C54A -61.2(6) . . . . ?
O26 Al8 O35 C54B -136.7(12) . . . . ?
O27 Al8 O12 Al6 76.28(14) . . . . ?
O27 Al8 O12 C40A -64.4(4) . . . . ?
O27 Al8 O12 C40B -139(3) . . . . ?
O27 Al8 O16 Al6 -71.86(15) . . . . ?
O27 Al8 O16 C35 106.1(5) . . . . ?
O27 Al8 O25 Al7 -157.45(14) . . . . ?
O27 Al8 O25 C26A -9.2(9) . . . . ?
O27 Al8 O25 C26B -5.3(14) . . . . ?
O27 Al8 O35 Al7 13.4(8) . . . . ?
O27 Al8 O35 C54A -124.8(9) . . . . ?
O27 Al8 O35 C54B 159.8(13) . . . . ?
O28 Al6 O12 Al8 -169.26(14) . . . . ?
O28 Al6 O12 C40A -27.4(4) . . . . ?
O28 Al6 O12 C40B 46(3) . . . . ?
O28 Al6 O20 Al11 17.77(13) . . . . ?
O28 Al6 O20 C7A -136.7(6) . . . . ?
O28 Al6 O20 C7B 155.3(13) . . . . ?
O28 Al11 O20 Al6 -17.79(13) . . . . ?
O28 Al11 O20 C7A 136.4(6) . . . . ?
O28 Al11 O20 C7B -157.2(13) . . . . ?
O28 Al11 O31 Al13 167.97(13) . . . . ?
O28 Al11 O31 C51A 23.6(6) . . . . ?
O28 Al11 O31 C51B -31.8(10) . . . . ?
O29 Al6 O12 Al8 -76.88(14) . . . . ?
O29 Al6 O12 C40A 65.0(4) . . . . ?
O29 Al6 O12 C40B 138(3) . . . . ?
O29 Al6 O16 Al8 71.06(15) . . . . ?
O29 Al6 O16 C35 -107.0(4) . . . . ?
O29 Al6 O20 Al11 -10.4(8) . . . . ?
O29 Al6 O20 C7A -164.9(8) . . . . ?
O29 Al6 O20 C7B 127.1(15) . . . . ?
O29 Al6 O28 Al11 157.14(13) . . . . ?
O29 Al6 O28 C27A 12.4(5) . . . . ?
O29 Al6 O28 C27B -20(2) . . . . ?
O31 Al11 O20 Al6 -117.20(14) . . . . ?
O31 Al11 O20 C7A 37.0(6) . . . . ?
O31 Al11 O20 C7B 103.4(13) . . . . ?
O31 Al11 O28 Al6 112.44(14) . . . . ?
O31 Al11 O28 C27A -102.3(5) . . . . ?
O31 Al11 O28 C27B -71(3) . . . . ?
O31 Al11 O46 Al13 17.39(13) . . . . ?
O31 Al11 O46 C41 -163.8(4) . . . . ?
O31 Al13 O46 Al11 -17.39(13) . . . . ?
O31 Al13 O46 C41 163.9(5) . . . . ?
O31 Al13 O47 Al15 115.39(15) . . . . ?
O31 Al13 O47 C60B -102.1(7) . . . . ?
O31 Al13 O47 C60A -34.2(8) . . . . ?
O31 Al13 O53 Al15 -111.77(15) . . . . ?
O31 Al13 O53 C3A 102.3(4) . . . . ?
O31 Al13 O53 C3B 36(3) . . . . ?
O32 Al7 O21 Al9 -76.25(14) . . . . ?
O32 Al7 O21 C5A 70.7(6) . . . . ?
O32 Al7 O21 C5B 125.9(9) . . . . ?
O32 Al7 O25 Al8 158.86(14) . . . . ?
O32 Al7 O25 C26A 13.0(11) . . . . ?
O32 Al7 O25 C26B 5.1(14) . . . . ?
O32 Al7 O33 Al9 72.48(16) . . . . ?
O32 Al7 O33 C46 -70.6(5) . . . . ?
O32 Al7 O33 C0BA -111.1(13) . . . . ?
O32 Al7 O35 Al8 -6.7(8) . . . . ?
O32 Al7 O35 C54A 132.2(9) . . . . ?
O32 Al7 O35 C54B -151.4(13) . . . . ?
O33 Al7 O21 Al9 16.52(14) . . . . ?
O33 Al7 O21 C5A 163.5(6) . . . . ?
O33 Al7 O21 C5B -141.3(9) . . . . ?
O33 Al7 O35 Al8 -166.25(15) . . . . ?
O33 Al7 O35 C54A -27.4(6) . . . . ?
O33 Al7 O35 C54B 49.0(12) . . . . ?
O33 Al9 O21 Al7 -16.56(14) . . . . ?
O33 Al9 O21 C5A -164.4(6) . . . . ?
O33 Al9 O21 C5B 141.2(9) . . . . ?
O33 Al9 O23 Al10 167.09(13) . . . . ?
O33 Al9 O23 C55A -42.4(6) . . . . ?
O33 Al9 O23 C55B 19.2(10) . . . . ?
O34 Al9 O21 Al7 5.3(7) . . . . ?
O34 Al9 O21 C5A -142.6(8) . . . . ?
O34 Al9 O21 C5B 163.0(11) . . . . ?
O34 Al9 O23 Al10 76.30(14) . . . . ?
O34 Al9 O23 C55A -133.2(6) . . . . ?
O34 Al9 O23 C55B -71.6(10) . . . . ?
O34 Al9 O33 Al7 -158.79(16) . . . . ?
O34 Al9 O33 C46 -18.5(6) . . . . ?
O34 Al9 O33 C0BA 24.5(12) . . . . ?
O34 Al9 O39 Al10 -71.01(15) . . . . ?
O34 Al9 O39 C48 85.7(6) . . . . ?
O35 Al7 O21 Al9 113.06(14) . . . . ?
O35 Al7 O21 C5A -100.0(6) . . . . ?
O35 Al7 O21 C5B -44.8(9) . . . . ?
O35 Al7 O25 Al8 -16.75(13) . . . . ?
O35 Al7 O25 C26A -162.6(11) . . . . ?
O35 Al7 O25 C26B -170.5(14) . . . . ?
O35 Al7 O33 Al9 -111.37(15) . . . . ?
O35 Al7 O33 C46 105.6(5) . . . . ?
O35 Al7 O33 C0BA 65.1(13) . . . . ?
O35 Al8 O12 Al6 -113.06(14) . . . . ?
O35 Al8 O12 C40A 106.2(4) . . . . ?
O35 Al8 O12 C40B 31(3) . . . . ?
O35 Al8 O16 Al6 112.95(14) . . . . ?
O35 Al8 O16 C35 -69.0(5) . . . . ?
O35 Al8 O25 Al7 16.72(13) . . . . ?
O35 Al8 O25 C26A 164.9(9) . . . . ?
O35 Al8 O25 C26B 168.8(14) . . . . ?
O36 Al12 O38 Al10 -111.62(15) . . . . ?
O36 Al12 O38 C49A 107.2(4) . . . . ?
O36 Al12 O38 C49B 38.7(13) . . . . ?
O36 Al12 O41 Al10 112.98(15) . . . . ?
O36 Al12 O41 C42 -71.4(5) . . . . ?
O36 Al12 O52 Al14 16.55(14) . . . . ?
O36 Al12 O52 C45A 166.3(6) . . . . ?
O36 Al12 O52 C45B -151(2) . . . . ?
O36 Al14 O50 Al15 112.98(16) . . . . ?
O36 Al14 O50 C50A -108.3(4) . . . . ?
O36 Al14 O50 C50B -37.7(15) . . . . ?
O36 Al14 O52 Al12 -16.64(14) . . . . ?
O36 Al14 O52 C45A -166.3(6) . . . . ?
O36 Al14 O52 C45B 151.0(19) . . . . ?
O36 Al14 O54 Al15 -113.48(16) . . . . ?
O36 Al14 O54 C39 68.3(5) . . . . ?
O37 Al7 O21 Al9 -6.9(7) . . . . ?
O37 Al7 O21 C5A 140.0(8) . . . . ?
O37 Al7 O21 C5B -164.8(10) . . . . ?
O37 Al7 O25 Al8 72.89(15) . . . . ?
O37 Al7 O25 C26A -72.9(11) . . . . ?
O37 Al7 O25 C26B -80.8(14) . . . . ?
O37 Al7 O33 Al9 158.41(15) . . . . ?
O37 Al7 O33 C46 15.3(5) . . . . ?
O37 Al7 O33 C0BA -25.2(13) . . . . ?
O37 Al7 O35 Al8 -75.16(15) . . . . ?
O37 Al7 O35 C54A 63.7(6) . . . . ?
O37 Al7 O35 C54B 140.1(12) . . . . ?
O38 Al10 O23 Al9 114.78(14) . . . . ?
O38 Al10 O23 C55A -37.2(6) . . . . ?
O38 Al10 O23 C55B -104.2(13) . . . . ?
O38 Al10 O39 Al9 -112.62(14) . . . . ?
O38 Al10 O39 C48 90.6(6) . . . . ?
O38 Al10 O41 Al12 -16.82(14) . . . . ?
O38 Al10 O41 C42 167.7(5) . . . . ?
O38 Al12 O36 Al14 -115.89(15) . . . . ?
O38 Al12 O36 C61B 101.6(7) . . . . ?
O38 Al12 O36 C61A 26.7(7) . . . . ?
O38 Al12 O41 Al10 16.87(14) . . . . ?
O38 Al12 O41 C42 -167.5(5) . . . . ?
O38 Al12 O52 Al14 111.83(16) . . . . ?
O38 Al12 O52 C45A -98.4(6) . . . . ?
O38 Al12 O52 C45B -56(2) . . . . ?
O39 Al9 O21 Al7 167.07(14) . . . . ?
O39 Al9 O21 C5A 19.2(6) . . . . ?
O39 Al9 O21 C5B -35.2(9) . . . . ?
O39 Al9 O23 Al10 -17.05(13) . . . . ?
O39 Al9 O23 C55A 133.5(6) . . . . ?
O39 Al9 O23 C55B -164.9(10) . . . . ?
O39 Al10 O23 Al9 17.04(13) . . . . ?
O39 Al10 O23 C55A -134.9(6) . . . . ?
O39 Al10 O23 C55B 158.1(13) . . . . ?
O39 Al10 O38 Al12 -166.49(14) . . . . ?
O39 Al10 O38 C49A -28.1(5) . . . . ?
O39 Al10 O38 C49B 42.9(14) . . . . ?
O40 Al10 O23 Al9 -75.90(14) . . . . ?
O40 Al10 O23 C55A 132.1(6) . . . . ?
O40 Al10 O23 C55B 65.2(13) . . . . ?
O40 Al10 O38 Al12 -7.8(7) . . . . ?
O40 Al10 O38 C49A 130.6(7) . . . . ?
O40 Al10 O38 C49B -158.4(14) . . . . ?
O40 Al10 O39 Al9 71.99(15) . . . . ?
O40 Al10 O39 C48 -84.8(6) . . . . ?
O40 Al10 O41 Al12 157.95(15) . . . . ?
O40 Al10 O41 C42 -17.5(5) . . . . ?
O41 Al10 O23 Al9 -166.54(13) . . . . ?
O41 Al10 O23 C55A 41.5(6) . . . . ?
O41 Al10 O23 C55B -25.5(13) . . . . ?
O41 Al10 O38 Al12 16.59(14) . . . . ?
O41 Al10 O38 C49A 155.0(5) . . . . ?
O41 Al10 O38 C49B -134.0(14) . . . . ?
O41 Al12 O36 Al14 165.70(14) . . . . ?
O41 Al12 O36 C61B 23.2(7) . . . . ?
O41 Al12 O36 C61A -51.7(7) . . . . ?
O41 Al12 O38 Al10 -16.56(14) . . . . ?
O41 Al12 O38 C49A -157.7(4) . . . . ?
O41 Al12 O38 C49B 133.7(13) . . . . ?
O42 Al11 O20 Al6 2.2(8) . . . . ?
O42 Al11 O20 C7A 156.4(8) . . . . ?
O42 Al11 O20 C7B -137.2(15) . . . . ?
O42 Al11 O28 Al6 -158.50(14) . . . . ?
O42 Al11 O28 C27A -13.3(5) . . . . ?
O42 Al11 O28 C27B 19(3) . . . . ?
O42 Al11 O31 Al13 76.75(14) . . . . ?
O42 Al11 O31 C51A -67.6(6) . . . . ?
O42 Al11 O31 C51B -123.0(10) . . . . ?
O42 Al11 O46 Al13 -70.60(15) . . . . ?
O42 Al11 O46 C41 108.2(4) . . . . ?
O43 Al9 O21 Al7 74.89(15) . . . . ?
O43 Al9 O21 C5A -72.9(6) . . . . ?
O43 Al9 O21 C5B -127.4(9) . . . . ?
O43 Al9 O23 Al10 12.5(7) . . . . ?
O43 Al9 O23 C55A 163.1(8) . . . . ?
O43 Al9 O23 C55B -135.4(12) . . . . ?
O43 Al9 O33 Al7 -73.02(15) . . . . ?
O43 Al9 O33 C46 67.3(6) . . . . ?
O43 Al9 O33 C0BA 110.3(12) . . . . ?
O43 Al9 O39 Al10 -156.87(14) . . . . ?
O43 Al9 O39 C48 -0.1(6) . . . . ?
O44 Al11 O20 Al6 74.67(15) . . . . ?
O44 Al11 O20 C7A -131.2(6) . . . . ?
O44 Al11 O20 C7B -64.8(13) . . . . ?
O44 Al11 O28 Al6 -72.31(14) . . . . ?
O44 Al11 O28 C27A 72.9(5) . . . . ?
O44 Al11 O28 C27B 105(3) . . . . ?
O44 Al11 O31 Al13 8.0(6) . . . . ?
O44 Al11 O31 C51A -136.3(8) . . . . ?
O44 Al11 O31 C51B 168.2(11) . . . . ?
O44 Al11 O46 Al13 -156.73(15) . . . . ?
O44 Al11 O46 C41 22.1(4) . . . . ?
O45 Al6 O12 Al8 -13.8(7) . . . . ?
O45 Al6 O12 C40A 128.1(7) . . . . ?
O45 Al6 O12 C40B -159(3) . . . . ?
O45 Al6 O16 Al8 156.31(15) . . . . ?
O45 Al6 O16 C35 -21.8(4) . . . . ?
O45 Al6 O20 Al11 -75.50(14) . . . . ?
O45 Al6 O20 C7A 130.0(6) . . . . ?
O45 Al6 O20 C7B 62.0(13) . . . . ?
O45 Al6 O28 Al11 71.82(15) . . . . ?
O45 Al6 O28 C27A -73.0(5) . . . . ?
O45 Al6 O28 C27B -106(2) . . . . ?
O46 Al11 O20 Al6 164.87(14) . . . . ?
O46 Al11 O20 C7A -41.0(6) . . . . ?
O46 Al11 O20 C7B 25.4(13) . . . . ?
O46 Al11 O31 Al13 -17.10(13) . . . . ?
O46 Al11 O31 C51A -161.4(6) . . . . ?
O46 Al11 O31 C51B 143.1(10) . . . . ?
O46 Al13 O31 Al11 17.14(13) . . . . ?
O46 Al13 O31 C51A 163.0(6) . . . . ?
O46 Al13 O31 C51B -142.6(11) . . . . ?
O46 Al13 O47 Al15 -166.38(14) . . . . ?
O46 Al13 O47 C60B -23.9(7) . . . . ?
O46 Al13 O47 C60A 44.0(8) . . . . ?
O47 Al13 O31 Al11 114.27(15) . . . . ?
O47 Al13 O31 C51A -99.9(6) . . . . ?
O47 Al13 O31 C51B -45.5(11) . . . . ?
O47 Al13 O46 Al11 -113.28(15) . . . . ?
O47 Al13 O46 C41 68.0(5) . . . . ?
O47 Al13 O53 Al15 -16.24(14) . . . . ?
O47 Al13 O53 C3A -162.1(4) . . . . ?
O47 Al13 O53 C3B 132(3) . . . . ?
O47 Al15 O50 Al14 -114.24(16) . . . . ?
O47 Al15 O50 C50A 108.4(5) . . . . ?
O47 Al15 O50 C50B 37.1(14) . . . . ?
O47 Al15 O53 Al13 16.26(14) . . . . ?
O47 Al15 O53 C3A 162.6(4) . . . . ?
O47 Al15 O53 C3B -127(3) . . . . ?
O47 Al15 O54 Al14 112.34(16) . . . . ?
O47 Al15 O54 C39 -69.4(5) . . . . ?
O48 Al10 O23 Al9 -5.2(7) . . . . ?
O48 Al10 O23 C55A -157.2(8) . . . . ?
O48 Al10 O23 C55B 135.9(14) . . . . ?
O48 Al10 O38 Al12 -75.95(15) . . . . ?
O48 Al10 O38 C49A 62.5(5) . . . . ?
O48 Al10 O38 C49B 133.5(14) . . . . ?
O48 Al10 O39 Al9 157.98(14) . . . . ?
O48 Al10 O39 C48 1.2(6) . . . . ?
O48 Al10 O41 Al12 71.96(15) . . . . ?
O48 Al10 O41 C42 -103.5(5) . . . . ?
O49 Al12 O36 Al14 6.4(8) . . . . ?
O49 Al12 O36 C61B -136.1(10) . . . . ?
O49 Al12 O36 C61A 149.1(10) . . . . ?
O49 Al12 O38 Al10 77.83(15) . . . . ?
O49 Al12 O38 C49A -63.3(4) . . . . ?
O49 Al12 O38 C49B -131.9(13) . . . . ?
O49 Al12 O41 Al10 -70.97(15) . . . . ?
O49 Al12 O41 C42 104.7(5) . . . . ?
O49 Al12 O52 Al14 -159.06(16) . . . . ?
O49 Al12 O52 C45A -9.3(6) . . . . ?
O49 Al12 O52 C45B 33(2) . . . . ?
O50 Al14 O36 Al12 112.12(15) . . . . ?
O50 Al14 O36 C61B -106.6(7) . . . . ?
O50 Al14 O36 C61A -31.7(8) . . . . ?
O50 Al14 O52 Al12 -113.36(16) . . . . ?
O50 Al14 O52 C45A 96.9(6) . . . . ?
O50 Al14 O52 C45B 54.3(19) . . . . ?
O50 Al14 O54 Al15 -16.93(15) . . . . ?
O50 Al14 O54 C39 164.8(5) . . . . ?
O50 Al15 O47 Al13 -112.58(15) . . . . ?
O50 Al15 O47 C60B 107.1(7) . . . . ?
O50 Al15 O47 C60A 37.1(8) . . . . ?
O50 Al15 O53 Al13 111.89(16) . . . . ?
O50 Al15 O53 C3A -101.8(4) . . . . ?
O50 Al15 O53 C3B -31(3) . . . . ?
O50 Al15 O54 Al14 16.94(15) . . . . ?
O50 Al15 O54 C39 -164.8(5) . . . . ?
O51 Al12 O36 Al14 74.42(16) . . . . ?
O51 Al12 O36 C61B -68.1(7) . . . . ?
O51 Al12 O36 C61A -143.0(7) . . . . ?
O51 Al12 O38 Al10 14.5(8) . . . . ?
O51 Al12 O38 C49A -126.6(8) . . . . ?
O51 Al12 O38 C49B 164.8(14) . . . . ?
O51 Al12 O41 Al10 -156.57(15) . . . . ?
O51 Al12 O41 C42 19.1(5) . . . . ?
O51 Al12 O52 Al14 -73.49(16) . . . . ?
O51 Al12 O52 C45A 76.3(6) . . . . ?
O51 Al12 O52 C45B 119(2) . . . . ?
O52 Al12 O36 Al14 -16.79(15) . . . . ?
O52 Al12 O36 C61B -159.3(7) . . . . ?
O52 Al12 O36 C61A 125.8(7) . . . . ?
O52 Al12 O38 Al10 169.74(15) . . . . ?
O52 Al12 O38 C49A 28.6(5) . . . . ?
O52 Al12 O38 C49B -40.0(13) . . . . ?
O52 Al14 O36 Al12 16.71(14) . . . . ?
O52 Al14 O36 C61B 158.0(7) . . . . ?
O52 Al14 O36 C61A -127.2(8) . . . . ?
O52 Al14 O50 Al15 -168.64(16) . . . . ?
O52 Al14 O50 C50A -29.9(5) . . . . ?
O52 Al14 O50 C50B 40.7(15) . . . . ?
O53 Al13 O31 Al11 -167.12(14) . . . . ?
O53 Al13 O31 C51A -21.3(6) . . . . ?
O53 Al13 O31 C51B 33.1(11) . . . . ?
O53 Al13 O47 Al15 16.35(15) . . . . ?
O53 Al13 O47 C60B 158.9(7) . . . . ?
O53 Al13 O47 C60A -133.3(8) . . . . ?
O53 Al15 O47 Al13 -16.35(15) . . . . ?
O53 Al15 O47 C60B -156.7(7) . . . . ?
O53 Al15 O47 C60A 133.3(8) . . . . ?
O53 Al15 O50 Al14 167.37(16) . . . . ?
O53 Al15 O50 C50A 30.1(5) . . . . ?
O53 Al15 O50 C50B -41.3(14) . . . . ?
O54 Al14 O36 Al12 -169.65(14) . . . . ?
O54 Al14 O36 C61B -28.4(7) . . . . ?
O54 Al14 O36 C61A 46.5(8) . . . . ?
O54 Al14 O50 Al15 16.87(16) . . . . ?
O54 Al14 O50 C50A 155.6(5) . . . . ?
O54 Al14 O50 C50B -133.8(15) . . . . ?
O54 Al15 O47 Al13 168.97(15) . . . . ?
O54 Al15 O47 C60B 28.6(7) . . . . ?
O54 Al15 O47 C60A -41.3(8) . . . . ?
O54 Al15 O50 Al14 -16.90(16) . . . . ?
O54 Al15 O50 C50A -154.2(5) . . . . ?
O54 Al15 O50 C50B 134.4(14) . . . . ?
O55 Al13 O31 Al11 -76.59(15) . . . . ?
O55 Al13 O31 C51A 69.2(6) . . . . ?
O55 Al13 O31 C51B 123.6(11) . . . . ?
O55 Al13 O46 Al11 70.86(15) . . . . ?
O55 Al13 O46 C41 -107.9(5) . . . . ?
O55 Al13 O47 Al15 -5.5(8) . . . . ?
O55 Al13 O47 C60B 137.0(9) . . . . ?
O55 Al13 O47 C60A -155.1(10) . . . . ?
O55 Al13 O53 Al15 159.06(15) . . . . ?
O55 Al13 O53 C3A 13.2(4) . . . . ?
O55 Al13 O53 C3B -53(3) . . . . ?
O56 Al14 O36 Al12 -77.19(16) . . . . ?
O56 Al14 O36 C61B 64.1(7) . . . . ?
O56 Al14 O36 C61A 138.9(8) . . . . ?
O56 Al14 O50 Al15 -13.5(9) . . . . ?
O56 Al14 O50 C50A 125.2(9) . . . . ?
O56 Al14 O50 C50B -164.1(16) . . . . ?
O56 Al14 O52 Al12 71.50(17) . . . . ?
O56 Al14 O52 C45A -78.2(6) . . . . ?
O56 Al14 O52 C45B -120.9(19) . . . . ?
O56 Al14 O54 Al15 157.23(17) . . . . ?
O56 Al14 O54 C39 -21.0(5) . . . . ?
O57 Al15 O47 Al13 76.24(16) . . . . ?
O57 Al15 O47 C60B -64.1(7) . . . . ?
O57 Al15 O47 C60A -134.1(8) . . . . ?
O57 Al15 O50 Al14 11.3(10) . . . . ?
O57 Al15 O50 C50A -126.0(9) . . . . ?
O57 Al15 O50 C50B 162.6(16) . . . . ?
O57 Al15 O53 Al13 -72.49(17) . . . . ?
O57 Al15 O53 C3A 73.9(4) . . . . ?
O57 Al15 O53 C3B 145(3) . . . . ?
O57 Al15 O54 Al14 -157.94(17) . . . . ?
O57 Al15 O54 C39 20.3(5) . . . . ?
O58 Al13 O31 Al11 -9.4(7) . . . . ?
O58 Al13 O31 C51A 136.4(8) . . . . ?
O58 Al13 O31 C51B -169.2(12) . . . . ?
O58 Al13 O46 Al11 156.82(15) . . . . ?
O58 Al13 O46 C41 -21.9(5) . . . . ?
O58 Al13 O47 Al15 -75.43(17) . . . . ?
O58 Al13 O47 C60B 67.1(7) . . . . ?
O58 Al13 O47 C60A 135.0(8) . . . . ?
O58 Al13 O53 Al15 73.14(16) . . . . ?
O58 Al13 O53 C3A -72.8(4) . . . . ?
O58 Al13 O53 C3B -139(3) . . . . ?
O59 Al15 O47 Al13 14.2(9) . . . . ?
O59 Al15 O47 C60B -126.1(11) . . . . ?
O59 Al15 O47 C60A 163.9(11) . . . . ?
O59 Al15 O50 Al14 75.04(18) . . . . ?
O59 Al15 O50 C50A -62.3(5) . . . . ?
O59 Al15 O50 C50B -133.7(14) . . . . ?
O59 Al15 O53 Al13 -157.85(17) . . . . ?
O59 Al15 O53 C3A -11.5(4) . . . . ?
O59 Al15 O53 C3B 59(3) . . . . ?
O59 Al15 O54 Al14 -72.59(18) . . . . ?
O59 Al15 O54 C39 105.7(5) . . . . ?
O60 Al14 O36 Al12 -18.1(9) . . . . ?
O60 Al14 O36 C61B 123.2(10) . . . . ?
O60 Al14 O36 C61A -161.9(11) . . . . ?
O60 Al14 O50 Al15 -76.05(18) . . . . ?
O60 Al14 O50 C50A 62.7(5) . . . . ?
O60 Al14 O50 C50B 133.3(15) . . . . ?
O60 Al14 O52 Al12 156.63(17) . . . . ?
O60 Al14 O52 C45A 6.9(6) . . . . ?
O60 Al14 O52 C45B -35.7(19) . . . . ?
O60 Al14 O54 Al15 72.14(18) . . . . ?
O60 Al14 O54 C39 -106.1(5) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.439 0.498 0.124 34 6 ' '
2 0.801 0.455 0.205 15 1 ' '
3 0.200 0.955 0.295 15 1 ' '
4 0.562 0.998 0.376 34 6 ' '
5 0.439 1.002 0.624 34 6 ' '
6 0.801 0.045 0.705 14 1 ' '
7 0.200 0.545 0.795 15 1 ' '
8 0.562 0.502 0.876 34 6 ' '
