# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_AlOC-33
_database_code_depnum_ccdc_archive 'CCDC 2039808'
loop_
_audit_author_name
_audit_author_address
'geng '
;Fjirsm
China
;
_audit_update_record             
;
2021-01-18 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;
_audit_creation_date             2021-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H90 Al10 O40'
_chemical_formula_sum            'C40 H90 Al10 O40'
_chemical_formula_weight         1480.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 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 0.1763 0.1843 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   15.7986(2)
_cell_length_b                   15.39790(10)
_cell_length_c                   16.0085(3)
_cell_angle_alpha                90
_cell_angle_beta                 119.177(2)
_cell_angle_gamma                90
_cell_volume                     3400.19(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    48652
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      60.5210
_cell_measurement_theta_min      2.7560
_shelx_estimated_absorpt_T_max   0.870
_shelx_estimated_absorpt_T_min   0.762
_exptl_absorpt_coefficient_mu    1.435
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6883
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         56.900
_diffrn_reflns_theta_min         2.785
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6192
_reflns_number_total             6883
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6883
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0623
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0822P)²+3.7915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1646
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.845(3)
 0.155(3)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C7A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C10) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C3) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Others
 Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C9)=Sof(H9A)=
 Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11A)=Sof(H11D)=
 Sof(H11E)=Sof(H11F)=1-FVAR(1)
 Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C9A)=Sof(H9AA)=
 Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C11)=Sof(H11A)=
 Sof(H11B)=Sof(H11C)=FVAR(1)
 Fixed Sof: C3(0.7) C6(0.7) C6A(0.3) C7(0.7) C7A(0.3) C8A(0.7) H8AA(0.7)
 H8AB(0.7) H8AC(0.7) C8(0.3) H8A(0.3) H8B(0.3) H8C(0.3) C3A(0.3)
5.a Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C6A(H6AA,
 H6AB,H6AC), C7(H7A,H7B,H7C), C7A(H7AA,H7AB,H7AC), C8A(H8AA,H8AB,H8AC), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C9A(H9AA,H9AB,H9AC), C10(H10A,H10B,H10C), C10A(H10D,
 H10E,H10F), C11(H11A,H11B,H11C), C11A(H11D,H11E,H11F), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.16244(6) 0.48459(6) 0.32860(7) 0.0351(2) Uani 1 1 d . . . . .
Al2 Al 0.23421(6) 0.31406(6) 0.39788(6) 0.0346(2) Uani 1 1 d . . . . .
Al3 Al 0.40831(6) 0.21584(6) 0.50400(6) 0.0337(2) Uani 1 1 d . . . . .
Al4 Al 0.61512(6) 0.22655(5) 0.60897(7) 0.0338(2) Uani 1 1 d . . . . .
Al5 Al 0.77863(6) 0.34002(6) 0.67353(7) 0.0349(2) Uani 1 1 d . . . . .
O1 O 0.10827(15) 0.65598(15) 0.20358(16) 0.0397(5) Uani 1 1 d . . . . .
O2 O 0.06079(15) 0.51951(14) 0.20538(15) 0.0384(5) Uani 1 1 d . . . . .
O3 O 0.16436(15) 0.59185(15) 0.38247(16) 0.0391(5) Uani 1 1 d . . . . .
O4 O 0.05955(15) 0.44332(15) 0.34866(16) 0.0404(5) Uani 1 1 d . . . . .
O5 O 0.11710(16) 0.31075(15) 0.40520(16) 0.0405(5) Uani 1 1 d . . . . .
O6 O 0.25162(14) 0.54675(13) 0.30679(15) 0.0355(4) Uani 1 1 d . . . . .
O7 O 0.25259(14) 0.42923(14) 0.44111(14) 0.0364(4) Uani 1 1 d . . . . .
O8 O 0.17666(15) 0.37742(14) 0.28346(15) 0.0371(5) Uani 1 1 d . . . . .
O9 O 0.35643(14) 0.29956(13) 0.40756(14) 0.0322(4) Uani 1 1 d . . . . .
O10 O 0.30441(15) 0.25985(14) 0.51607(14) 0.0359(4) Uani 1 1 d . . . . .
O11 O 0.19323(16) 0.20623(15) 0.33053(16) 0.0424(5) Uani 1 1 d . . . . .
O12 O 0.33009(17) 0.12975(15) 0.41220(17) 0.0437(5) Uani 1 1 d . . . . .
O13 O 0.43364(16) 0.12864(14) 0.59837(16) 0.0402(5) Uani 1 1 d . . . . .
O14 O 0.51632(15) 0.18566(14) 0.49214(15) 0.0380(5) Uani 1 1 d . . . . .
O15 O 0.59529(16) 0.13694(14) 0.68009(16) 0.0400(5) Uani 1 1 d . . . . .
O16 O 0.50616(14) 0.28479(12) 0.59734(14) 0.0317(4) Uani 1 1 d . . . . .
O17 O 0.66205(14) 0.31582(13) 0.56291(14) 0.0328(4) Uani 1 1 d . . . . .
O18 O 0.70575(16) 0.14916(14) 0.60208(17) 0.0424(5) Uani 1 1 d . . . . .
O19 O 0.83364(16) 0.23739(15) 0.65252(18) 0.0436(5) Uani 1 1 d . . . . .
O20 O 0.70899(15) 0.27941(13) 0.72118(15) 0.0358(4) Uani 1 1 d . . . . .
C1 C -0.0354(3) 0.6073(3) 0.0695(3) 0.0530(9) Uani 1 1 d . . . . .
H1A H -0.085489 0.636242 0.076433 0.079 Uiso 1 1 calc GR . . . .
H1B H -0.059166 0.552364 0.038438 0.079 Uiso 1 1 calc GR . . . .
H1C H -0.016752 0.642522 0.031751 0.079 Uiso 1 1 calc GR . . . .
C2 C 0.0510(2) 0.5927(2) 0.1668(2) 0.0388(7) Uani 1 1 d . . . . .
C3 C 0.0969(6) 0.6247(5) 0.4140(6) 0.0646(19) Uani 0.7 1 d . U P A 1
H3A H 0.126691 0.671807 0.458060 0.097 Uiso 1 1 calc GR . . . .
H3B H 0.081496 0.578835 0.445052 0.097 Uiso 1 1 calc GR . . . .
H3C H 0.038573 0.644741 0.359568 0.097 Uiso 1 1 calc GR . . . .
C4 C -0.0307(3) 0.3535(3) 0.3968(3) 0.0535(9) Uani 1 1 d . . . . .
H4A H -0.069234 0.307799 0.354653 0.080 Uiso 1 1 calc GR . . . .
H4B H -0.069114 0.405277 0.382975 0.080 Uiso 1 1 calc GR . . . .
H4C H -0.008515 0.336443 0.461926 0.080 Uiso 1 1 calc GR . . . .
C5 C 0.0552(2) 0.3708(2) 0.3827(2) 0.0393(7) Uani 1 1 d . . . . .
C6 C 0.2587(6) 0.4535(5) 0.5359(5) 0.080(2) Uani 0.7 1 d . U P B 1
H6A H 0.199503 0.437560 0.534921 0.121 Uiso 0.490(8) 1 calc GR . P C 1
H6B H 0.268603 0.514978 0.545816 0.121 Uiso 0.490(8) 1 calc GR . P C 1
H6C H 0.312000 0.423268 0.586948 0.121 Uiso 0.490(8) 1 calc GR . P C 1
C6A C 0.3392(13) 0.4630(12) 0.5173(14) 0.091(6) Uani 0.3 1 d . U P B 2
H6AA H 0.323821 0.508520 0.548633 0.137 Uiso 0.510(8) 1 calc GR . P C 2
H6AB H 0.379239 0.485730 0.492657 0.137 Uiso 0.510(8) 1 calc GR . P C 2
H6AC H 0.373402 0.417515 0.562371 0.137 Uiso 0.510(8) 1 calc GR . P C 2
C7 C 0.2680(5) 0.5234(4) 0.2240(5) 0.0667(16) Uani 0.7 1 d . U P D 1
H7A H 0.211251 0.537724 0.164847 0.100 Uiso 0.490(8) 1 calc GR . P C 1
H7B H 0.280745 0.462321 0.225556 0.100 Uiso 0.490(8) 1 calc GR . P C 1
H7C H 0.322472 0.555444 0.229079 0.100 Uiso 0.490(8) 1 calc GR . P C 1
C7A C 0.3413(11) 0.5153(11) 0.3190(14) 0.076(4) Uani 0.3 1 d . U P D 2
H7AA H 0.378493 0.562913 0.315101 0.113 Uiso 0.510(8) 1 calc GR . P C 2
H7AB H 0.329483 0.473913 0.269655 0.113 Uiso 0.510(8) 1 calc GR . P C 2
H7AC H 0.376569 0.487941 0.380409 0.113 Uiso 0.510(8) 1 calc GR . P C 2
C8A C 0.1140(5) 0.3388(4) 0.1897(4) 0.0490(14) Uani 0.7 1 d . . P E 1
H8AA H 0.150480 0.297519 0.175050 0.073 Uiso 0.7 1 calc GR . P E 1
H8AB H 0.089934 0.383575 0.141857 0.073 Uiso 0.7 1 calc GR . P E 1
H8AC H 0.060562 0.309968 0.190469 0.073 Uiso 0.7 1 calc GR . P E 1
C8 C 0.1602(15) 0.3612(13) 0.1967(12) 0.065(4) Uani 0.3 1 d . U P E 2
H8A H 0.206210 0.319191 0.199026 0.097 Uiso 0.3 1 calc GR . P E 2
H8B H 0.166648 0.413832 0.168119 0.097 Uiso 0.3 1 calc GR . P E 2
H8C H 0.095756 0.338713 0.159264 0.097 Uiso 0.3 1 calc GR . P E 2
C9 C 0.4083(8) 0.3586(7) 0.3771(9) 0.083(3) Uani 0.510(8) 1 d . U P C 2
H9A H 0.410886 0.415284 0.403247 0.125 Uiso 0.510(8) 1 calc GR . P C 2
H9B H 0.375128 0.361917 0.308547 0.125 Uiso 0.510(8) 1 calc GR . P C 2
H9C H 0.472974 0.337481 0.399543 0.125 Uiso 0.510(8) 1 calc GR . P C 2
C9A C 0.3705(7) 0.2916(6) 0.3239(6) 0.059(2) Uani 0.490(8) 1 d . . P C 1
H9AA H 0.438347 0.296066 0.343779 0.089 Uiso 0.490(8) 1 calc GR . P C 1
H9AB H 0.335875 0.337152 0.279257 0.089 Uiso 0.490(8) 1 calc GR . P C 1
H9AC H 0.346602 0.236276 0.293903 0.089 Uiso 0.490(8) 1 calc GR . P C 1
C10 C 0.6072(8) 0.3672(8) 0.4776(8) 0.088(4) Uani 0.510(8) 1 d . U P C 2
H10A H 0.565348 0.329975 0.425642 0.132 Uiso 0.510(8) 1 calc GR . P C 2
H10B H 0.650894 0.396783 0.461599 0.132 Uiso 0.510(8) 1 calc GR . P C 2
H10C H 0.568838 0.409141 0.488824 0.132 Uiso 0.510(8) 1 calc GR . P C 2
C10A C 0.6560(8) 0.3104(8) 0.4698(7) 0.072(3) Uani 0.490(8) 1 d . . P C 1
H10D H 0.720000 0.312805 0.477171 0.107 Uiso 0.490(8) 1 calc GR . P C 1
H10E H 0.618274 0.358120 0.430792 0.107 Uiso 0.490(8) 1 calc GR . P C 1
H10F H 0.625624 0.256671 0.439602 0.107 Uiso 0.490(8) 1 calc GR . P C 1
C11 C 0.5014(7) 0.3218(8) 0.6803(7) 0.067(3) Uani 0.490(8) 1 d . U P C 1
H11A H 0.442913 0.355095 0.658072 0.101 Uiso 0.490(8) 1 calc GR . P C 1
H11B H 0.556426 0.358716 0.715979 0.101 Uiso 0.490(8) 1 calc GR . P C 1
H11C H 0.501623 0.275584 0.720694 0.101 Uiso 0.490(8) 1 calc GR . P C 1
C11A C 0.5001(6) 0.3709(6) 0.6249(7) 0.064(3) Uani 0.510(8) 1 d . . P C 2
H11D H 0.487084 0.409783 0.573143 0.096 Uiso 0.510(8) 1 calc GR . P C 2
H11E H 0.560412 0.386573 0.679831 0.096 Uiso 0.510(8) 1 calc GR . P C 2
H11F H 0.448776 0.374770 0.640538 0.096 Uiso 0.510(8) 1 calc GR . P C 2
C12 C 0.2451(3) 0.1394(2) 0.3439(2) 0.0431(7) Uani 1 1 d . . . . .
C13 C 0.2025(3) 0.0670(3) 0.2728(3) 0.0604(10) Uani 1 1 d . . . . .
H13A H 0.193870 0.085910 0.211978 0.091 Uiso 1 1 calc GR . . . .
H13B H 0.140894 0.050637 0.266209 0.091 Uiso 1 1 calc GR . . . .
H13C H 0.245459 0.017925 0.294572 0.091 Uiso 1 1 calc GR . . . .
C14 C 0.2746(3) 0.2355(4) 0.5823(3) 0.0790(16) Uani 1 1 d . . . . .
H14A H 0.252730 0.176364 0.570945 0.119 Uiso 1 1 calc GR . . . .
H14B H 0.222643 0.272614 0.575092 0.119 Uiso 1 1 calc GR . . . .
H14C H 0.328119 0.241015 0.645984 0.119 Uiso 1 1 calc GR . . . .
C15 C 0.5226(3) 0.1214(4) 0.4318(4) 0.0778(15) Uani 1 1 d . . . . .
H15A H 0.546043 0.068176 0.466848 0.117 Uiso 1 1 calc GR . . . .
H15B H 0.566457 0.140651 0.410179 0.117 Uiso 1 1 calc GR . . . .
H15C H 0.459616 0.112064 0.377708 0.117 Uiso 1 1 calc GR . . . .
C16 C 0.5172(3) 0.0399(2) 0.7353(3) 0.0489(8) Uani 1 1 d . . . . .
H16A H 0.573253 0.003603 0.755919 0.073 Uiso 1 1 calc GR . . . .
H16B H 0.459686 0.004901 0.704777 0.073 Uiso 1 1 calc GR . . . .
H16C H 0.519781 0.068851 0.789591 0.073 Uiso 1 1 calc GR . . . .
C17 C 0.5153(2) 0.10661(19) 0.6653(2) 0.0384(7) Uani 1 1 d . . . . .
C18 C 0.7900(2) 0.1665(2) 0.6177(2) 0.0430(7) Uani 1 1 d . . . . .
C19 C 0.8426(3) 0.0997(3) 0.5928(3) 0.0584(10) Uani 1 1 d . . . . .
H19A H 0.898679 0.080375 0.650075 0.088 Uiso 1 1 calc GR . . . .
H19B H 0.862495 0.124548 0.550128 0.088 Uiso 1 1 calc GR . . . .
H19C H 0.800466 0.051258 0.562280 0.088 Uiso 1 1 calc GR . . . .
C20 C 0.7324(3) 0.2603(4) 0.8162(3) 0.0648(12) Uani 1 1 d . . . . .
H20A H 0.677496 0.272227 0.824759 0.097 Uiso 1 1 calc GR . . . .
H20B H 0.786220 0.295491 0.859398 0.097 Uiso 1 1 calc GR . . . .
H20C H 0.749525 0.200024 0.829173 0.097 Uiso 1 1 calc GR . . . .
C3A C 0.1487(13) 0.6059(11) 0.4563(14) 0.059(4) Uani 0.3 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 Al5 2.8621(13) 3_666 ?
Al1 O2 1.916(2) . ?
Al1 O3 1.857(2) . ?
Al1 O4 1.913(2) . ?
Al1 O6 1.871(2) . ?
Al1 O7 1.870(2) . ?
Al1 O8 1.859(2) . ?
Al2 O5 1.911(2) . ?
Al2 O7 1.874(2) . ?
Al2 O8 1.873(2) . ?
Al2 O9 1.874(2) . ?
Al2 O10 1.860(2) . ?
Al2 O11 1.913(2) . ?
Al3 O9 1.867(2) . ?
Al3 O10 1.871(2) . ?
Al3 O12 1.917(2) . ?
Al3 O13 1.912(2) . ?
Al3 O14 1.866(2) . ?
Al3 O16 1.870(2) . ?
Al4 O14 1.867(2) . ?
Al4 O15 1.909(2) . ?
Al4 O16 1.868(2) . ?
Al4 O17 1.875(2) . ?
Al4 O18 1.907(2) . ?
Al4 O20 1.868(2) . ?
Al5 O1 1.908(2) 3_666 ?
Al5 O3 1.871(2) 3_666 ?
Al5 O6 1.875(2) 3_666 ?
Al5 O17 1.867(2) . ?
Al5 O19 1.911(2) . ?
Al5 O20 1.866(2) . ?
O1 C2 1.263(4) . ?
O2 C2 1.259(4) . ?
O3 C3 1.474(7) . ?
O3 C3A 1.338(18) . ?
O4 C5 1.258(4) . ?
O5 C5 1.264(4) . ?
O6 C7 1.512(6) . ?
O6 C7A 1.417(15) . ?
O7 C6 1.520(7) . ?
O7 C6A 1.416(16) . ?
O8 C8A 1.463(6) . ?
O8 C8 1.306(17) . ?
O9 C9 1.457(9) . ?
O9 C9A 1.466(8) . ?
O10 C14 1.404(4) . ?
O11 C12 1.266(4) . ?
O12 C12 1.261(4) . ?
O13 C17 1.256(4) . ?
O14 C15 1.419(4) . ?
O15 C17 1.257(4) . ?
O16 C11 1.481(9) . ?
O16 C11A 1.415(8) . ?
O17 C10 1.446(10) . ?
O17 C10A 1.449(10) . ?
O18 C18 1.258(4) . ?
O19 C18 1.265(4) . ?
O20 C20 1.410(4) . ?
C1 C2 1.505(5) . ?
C4 C5 1.505(4) . ?
C12 C13 1.500(5) . ?
C16 C17 1.509(4) . ?
C18 C19 1.493(5) . ?

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 Al5 80.63(7) . 3_666 ?
O3 Al1 Al5 40.04(7) . 3_666 ?
O3 Al1 O2 92.54(10) . . ?
O3 Al1 O4 92.31(10) . . ?
O3 Al1 O6 77.79(10) . . ?
O3 Al1 O7 97.23(10) . . ?
O3 Al1 O8 173.12(11) . . ?
O4 Al1 Al5 128.57(8) . 3_666 ?
O4 Al1 O2 84.93(10) . . ?
O6 Al1 Al5 40.22(7) . 3_666 ?
O6 Al1 O2 89.65(10) . . ?
O6 Al1 O4 168.51(11) . . ?
O7 Al1 Al5 110.01(7) . 3_666 ?
O7 Al1 O2 169.11(10) . . ?
O7 Al1 O4 89.85(10) . . ?
O7 Al1 O6 97.10(10) . . ?
O8 Al1 Al5 137.02(8) . 3_666 ?
O8 Al1 O2 92.78(10) . . ?
O8 Al1 O4 92.51(10) . . ?
O8 Al1 O6 97.87(10) . . ?
O8 Al1 O7 77.88(10) . . ?
O5 Al2 O11 86.53(10) . . ?
O7 Al2 O5 89.03(10) . . ?
O7 Al2 O11 168.12(11) . . ?
O8 Al2 O5 92.92(10) . . ?
O8 Al2 O7 77.42(10) . . ?
O8 Al2 O9 97.60(10) . . ?
O8 Al2 O11 91.79(10) . . ?
O9 Al2 O5 168.94(11) . . ?
O9 Al2 O7 96.57(10) . . ?
O9 Al2 O11 89.72(10) . . ?
O10 Al2 O5 92.33(10) . . ?
O10 Al2 O7 98.10(10) . . ?
O10 Al2 O8 173.04(10) . . ?
O10 Al2 O9 77.48(9) . . ?
O10 Al2 O11 93.09(10) . . ?
O9 Al3 O10 77.39(9) . . ?
O9 Al3 O12 89.11(10) . . ?
O9 Al3 O13 167.69(10) . . ?
O9 Al3 O16 97.32(9) . . ?
O10 Al3 O12 93.41(10) . . ?
O10 Al3 O13 91.67(10) . . ?
O13 Al3 O12 85.90(10) . . ?
O14 Al3 O9 98.19(10) . . ?
O14 Al3 O10 173.18(10) . . ?
O14 Al3 O12 91.69(10) . . ?
O14 Al3 O13 93.21(10) . . ?
O14 Al3 O16 77.40(9) . . ?
O16 Al3 O10 97.88(10) . . ?
O16 Al3 O12 167.99(11) . . ?
O16 Al3 O13 89.68(10) . . ?
O14 Al4 O15 93.07(10) . . ?
O14 Al4 O16 77.43(9) . . ?
O14 Al4 O17 98.69(10) . . ?
O14 Al4 O18 90.91(10) . . ?
O14 Al4 O20 173.87(11) . . ?
O16 Al4 O15 89.73(10) . . ?
O16 Al4 O17 97.51(9) . . ?
O16 Al4 O18 167.33(11) . . ?
O16 Al4 O20 98.49(10) . . ?
O17 Al4 O15 167.28(10) . . ?
O17 Al4 O18 89.05(10) . . ?
O18 Al4 O15 85.93(10) . . ?
O20 Al4 O15 91.47(10) . . ?
O20 Al4 O17 77.17(9) . . ?
O20 Al4 O18 93.52(10) . . ?
O1 Al5 Al1 80.52(8) 3_666 3_666 ?
O1 Al5 O19 86.01(11) 3_666 . ?
O3 Al5 Al1 39.66(7) 3_666 3_666 ?
O3 Al5 O1 92.77(10) 3_666 3_666 ?
O3 Al5 O6 77.34(10) 3_666 3_666 ?
O3 Al5 O19 90.74(10) 3_666 . ?
O6 Al5 Al1 40.13(6) 3_666 3_666 ?
O6 Al5 O1 89.09(10) 3_666 3_666 ?
O6 Al5 O19 166.89(10) 3_666 . ?
O17 Al5 Al1 110.68(7) . 3_666 ?
O17 Al5 O1 168.32(10) . 3_666 ?
O17 Al5 O3 98.06(10) . 3_666 ?
O17 Al5 O6 97.50(10) . 3_666 ?
O17 Al5 O19 89.48(10) . . ?
O19 Al5 Al1 126.86(8) . 3_666 ?
O20 Al5 Al1 137.46(8) . 3_666 ?
O20 Al5 O1 92.12(10) . 3_666 ?
O20 Al5 O3 173.49(11) . 3_666 ?
O20 Al5 O6 98.46(10) . 3_666 ?
O20 Al5 O17 77.42(9) . . ?
O20 Al5 O19 93.88(10) . . ?
C2 O1 Al5 127.2(2) . 3_666 ?
C2 O2 Al1 126.7(2) . . ?
Al1 O3 Al5 100.30(11) . 3_666 ?
C3 O3 Al1 127.9(3) . . ?
C3 O3 Al5 124.7(3) . 3_666 ?
C3A O3 Al1 125.9(8) . . ?
C5 O4 Al1 126.7(2) . . ?
C5 O5 Al2 126.9(2) . . ?
Al1 O6 Al5 99.64(10) . 3_666 ?
C7 O6 Al1 120.5(3) . . ?
C7 O6 Al5 122.3(3) . 3_666 ?
C7A O6 Al1 126.3(7) . . ?
Al1 O7 Al2 99.65(10) . . ?
C6 O7 Al1 119.8(3) . . ?
C6 O7 Al2 121.6(3) . . ?
C6A O7 Al1 128.7(8) . . ?
C6A O7 Al2 125.2(8) . . ?
Al1 O8 Al2 100.10(11) . . ?
C8A O8 Al1 127.6(3) . . ?
C8A O8 Al2 123.7(3) . . ?
C8 O8 Al1 125.7(9) . . ?
C8 O8 Al2 133.6(9) . . ?
Al3 O9 Al2 99.78(10) . . ?
C9 O9 Al2 128.5(5) . . ?
C9 O9 Al3 128.0(5) . . ?
C9A O9 Al2 123.0(4) . . ?
C9A O9 Al3 119.8(4) . . ?
Al2 O10 Al3 100.11(10) . . ?
C14 O10 Al2 129.4(2) . . ?
C14 O10 Al3 128.0(2) . . ?
C12 O11 Al2 126.6(2) . . ?
C12 O12 Al3 126.8(2) . . ?
C17 O13 Al3 126.6(2) . . ?
Al3 O14 Al4 99.99(10) . . ?
C15 O14 Al3 127.9(2) . . ?
C15 O14 Al4 128.0(2) . . ?
C17 O15 Al4 126.8(2) . . ?
Al4 O16 Al3 99.77(10) . . ?
C11 O16 Al3 123.4(4) . . ?
C11 O16 Al4 122.9(4) . . ?
C11A O16 Al3 128.7(4) . . ?
C11A O16 Al4 128.1(4) . . ?
Al5 O17 Al4 99.77(10) . . ?
C10 O17 Al4 127.1(4) . . ?
C10 O17 Al5 130.3(4) . . ?
C10A O17 Al4 121.5(4) . . ?
C10A O17 Al5 121.8(5) . . ?
C18 O18 Al4 127.4(2) . . ?
C18 O19 Al5 126.4(2) . . ?
Al5 O20 Al4 100.06(10) . . ?
C20 O20 Al4 127.9(2) . . ?
C20 O20 Al5 130.4(2) . . ?
O1 C2 C1 116.8(3) . . ?
O2 C2 O1 125.0(3) . . ?
O2 C2 C1 118.3(3) . . ?
O4 C5 O5 125.1(3) . . ?
O4 C5 C4 117.7(3) . . ?
O5 C5 C4 117.1(3) . . ?
O11 C12 C13 117.5(3) . . ?
O12 C12 O11 124.8(3) . . ?
O12 C12 C13 117.7(3) . . ?
O13 C17 O15 125.5(3) . . ?
O13 C17 C16 117.2(3) . . ?
O15 C17 C16 117.3(3) . . ?
O18 C18 O19 124.6(3) . . ?
O18 C18 C19 118.2(3) . . ?
O19 C18 C19 117.2(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.845(3)
2 0.155(3)

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

data_AlOC-37
_database_code_depnum_ccdc_archive 'CCDC 2039812'
loop_
_audit_author_name
_audit_author_address
'geng '
;Fjirsm
China
;
_audit_update_record             
;
2021-01-20 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;
_audit_creation_date             2021-01-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H84 Al10 F2 O48'
_chemical_formula_sum            'C52 H84 Al10 F0.12 O50'
_chemical_formula_weight         1781.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 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 0.1763 0.1843 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0599 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   20.7362(5)
_cell_length_b                   25.0136(5)
_cell_length_c                   38.8351(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     20143.3(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    29305
_cell_measurement_temperature    297.27(10)
_cell_measurement_theta_max      60.5790
_cell_measurement_theta_min      2.5650
_shelx_estimated_absorpt_T_max   0.900
_shelx_estimated_absorpt_T_min   0.520
_exptl_absorpt_coefficient_mu    1.075
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7417
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            47217
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         56.898
_diffrn_reflns_theta_min         2.602
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4666
_reflns_number_total             5137
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'CrysAlisPro 1.171.39.46c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         5137
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      1.153
_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)+(0.0683P)²+16.9743P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1121
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C13) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Ternary CH refined with riding coordinates:
 C5(H5)
3.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.375000 0.67941(2) 0.375000 0.04121(15) Uani 1 2 d S T P . .
Al2 Al 0.50586(2) 0.72480(2) 0.33721(2) 0.04211(13) Uani 1 1 d . . . . .
Al3 Al 0.61405(2) 0.81875(2) 0.35171(2) 0.04292(13) Uani 1 1 d . . . . .
F2 F 0.57743(5) 0.875000 0.375000 0.0420(2) Uani 1 2 d S T P . .
O2 O 0.43844(5) 0.73142(3) 0.36877(2) 0.0415(2) Uani 1 1 d . . . . .
O3 O 0.55337(5) 0.76953(4) 0.36724(2) 0.0422(2) Uani 1 1 d . . . . .
O4 O 0.56203(5) 0.83897(4) 0.31348(3) 0.0484(2) Uani 1 1 d . . . . .
O5 O 0.47616(6) 0.78541(4) 0.31188(3) 0.0519(3) Uani 1 1 d . . . . .
O6 O 0.35868(5) 0.67649(4) 0.32705(3) 0.0508(3) Uani 1 1 d . . . . .
O7 O 0.45679(6) 0.68505(5) 0.30468(3) 0.0555(3) Uani 1 1 d . . . . .
O8 O 0.43806(6) 0.62399(4) 0.37163(3) 0.0550(3) Uani 1 1 d . . . . .
O9 O 0.53310(6) 0.66038(4) 0.35852(3) 0.0548(3) Uani 1 1 d . . . . .
O10 O 0.65755(6) 0.76582(4) 0.32663(3) 0.0568(3) Uani 1 1 d . . . . .
O11 O 0.57679(6) 0.71557(5) 0.30754(3) 0.0559(3) Uani 1 1 d . . . . .
O12 O 0.66692(6) 0.80469(4) 0.39036(3) 0.0568(3) Uani 1 1 d . . . . .
O13 O 0.67651(6) 0.88358(4) 0.41661(3) 0.0588(3) Uani 1 1 d . . . . .
C1 C 0.50650(8) 0.82633(6) 0.30303(4) 0.0472(3) Uani 1 1 d . . . . .
C2 C 0.39735(9) 0.67638(7) 0.30228(4) 0.0549(4) Uani 1 1 d . . . . .
C3 C 0.63486(8) 0.72792(6) 0.30921(4) 0.0541(4) Uani 1 1 d . . . . .
C4 C 0.49867(8) 0.62391(6) 0.37092(5) 0.0535(4) Uani 1 1 d . . . . .
C5 C 0.52099(9) 0.77600(7) 0.40021(4) 0.0536(4) Uani 1 1 d . . . . .
H5 H 0.531439 0.811647 0.409080 0.064 Uiso 1 1 calc R U . . .
C6 C 0.44939(9) 0.77481(6) 0.39189(4) 0.0526(4) Uani 1 1 d . . . . .
H6A H 0.424490 0.769854 0.412796 0.063 Uiso 1 1 calc R U . . .
H6B H 0.436388 0.808237 0.381308 0.063 Uiso 1 1 calc R U . . .
C7 C 0.68795(8) 0.83464(7) 0.41374(5) 0.0584(4) Uani 1 1 d . . . . .
C8 C 0.47522(11) 0.86265(9) 0.27751(6) 0.0747(6) Uani 1 1 d . . . . .
H8A H 0.500395 0.894664 0.275197 0.112 Uiso 1 1 calc R U . . .
H8B H 0.432655 0.871678 0.285300 0.112 Uiso 1 1 calc R U . . .
H8C H 0.472496 0.844979 0.255614 0.112 Uiso 1 1 calc R U . . .
C9 C 0.68157(10) 0.69507(9) 0.28876(7) 0.0863(7) Uani 1 1 d . . . . .
H9A H 0.673041 0.699595 0.264639 0.129 Uiso 1 1 calc R U . . .
H9B H 0.676842 0.658059 0.294800 0.129 Uiso 1 1 calc R U . . .
H9C H 0.724776 0.706496 0.293737 0.129 Uiso 1 1 calc R U . . .
C10 C 0.54274(12) 0.73535(9) 0.42653(5) 0.0777(6) Uani 1 1 d . . . . .
H10A H 0.529291 0.700321 0.419437 0.117 Uiso 1 1 calc R U . . .
H10B H 0.523871 0.743636 0.448467 0.117 Uiso 1 1 calc R U . . .
H10C H 0.588891 0.736265 0.428425 0.117 Uiso 1 1 calc R U . . .
C11 C 0.53294(13) 0.57685(9) 0.38632(8) 0.0882(7) Uani 1 1 d . . . . .
H11A H 0.523717 0.575030 0.410513 0.132 Uiso 1 1 calc R U . . .
H11B H 0.578569 0.580764 0.382980 0.132 Uiso 1 1 calc R U . . .
H11C H 0.518478 0.544642 0.375319 0.132 Uiso 1 1 calc R U . . .
C12 C 0.73043(15) 0.80986(10) 0.44048(8) 0.1063(10) Uani 1 1 d . U . . .
H12A H 0.706446 0.783505 0.453088 0.160 Uiso 1 1 calc R U . . .
H12B H 0.745418 0.837017 0.456010 0.160 Uiso 1 1 calc R U . . .
H12C H 0.766694 0.793156 0.429508 0.160 Uiso 1 1 calc R U . . .
C13 C 0.36945(14) 0.66466(14) 0.26753(6) 0.1011(8) Uani 1 1 d . U . . .
H13A H 0.375931 0.627604 0.262092 0.152 Uiso 1 1 calc R U . . .
H13B H 0.390424 0.686440 0.250537 0.152 Uiso 1 1 calc R U . . .
H13C H 0.324108 0.672402 0.267681 0.152 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O2 1.8659(10) . ?
Al1 O2 1.8659(10) 3 ?
Al1 O6 1.8941(11) 3 ?
Al1 O6 1.8941(11) . ?
Al1 O8 1.9100(11) 3 ?
Al1 O8 1.9101(11) . ?
Al2 O2 1.8666(10) . ?
Al2 O3 1.8929(10) . ?
Al2 O5 1.9091(12) . ?
Al2 O7 1.9026(12) . ?
Al2 O9 1.8976(12) . ?
Al2 O11 1.8826(11) . ?
Al3 F2 1.8371(6) . ?
Al3 O3 1.8609(11) . ?
Al3 O4 1.9036(12) . ?
Al3 O10 1.8747(11) . ?
Al3 O12 1.8917(13) . ?
Al3 O13 1.8988(12) 4_565 ?
O2 C6 1.4269(17) . ?
O3 C5 1.4548(18) . ?
O4 C1 1.2611(19) . ?
O5 C1 1.2499(19) . ?
O6 C2 1.252(2) . ?
O7 C2 1.255(2) . ?
O8 C4 1.257(2) . ?
O9 C4 1.255(2) . ?
O10 C3 1.256(2) . ?
O11 C3 1.245(2) . ?
O12 C7 1.255(2) . ?
O13 C7 1.252(2) . ?
C1 C8 1.493(2) . ?
C2 C13 1.497(3) . ?
C3 C9 1.498(2) . ?
C4 C11 1.499(2) . ?
C5 H5 0.9800 . ?
C5 C6 1.520(3) . ?
C5 C10 1.511(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C12 1.496(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?

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 O2 91.59(6) . 3 ?
O2 Al1 O6 91.63(5) 3 . ?
O2 Al1 O6 91.45(5) 3 3 ?
O2 Al1 O6 91.45(5) . . ?
O2 Al1 O6 91.63(5) . 3 ?
O2 Al1 O8 90.83(4) 3 3 ?
O2 Al1 O8 175.96(5) 3 . ?
O2 Al1 O8 90.83(4) . . ?
O2 Al1 O8 175.96(5) . 3 ?
O6 Al1 O6 175.58(7) . 3 ?
O6 Al1 O8 85.25(5) . 3 ?
O6 Al1 O8 85.25(5) 3 . ?
O6 Al1 O8 91.54(5) . . ?
O6 Al1 O8 91.54(5) 3 3 ?
O8 Al1 O8 86.94(7) 3 . ?
O2 Al2 O3 86.14(4) . . ?
O2 Al2 O5 91.51(5) . . ?
O2 Al2 O7 94.70(5) . . ?
O2 Al2 O9 90.67(5) . . ?
O2 Al2 O11 176.28(6) . . ?
O3 Al2 O5 90.92(5) . . ?
O3 Al2 O7 175.15(5) . . ?
O3 Al2 O9 94.48(5) . . ?
O7 Al2 O5 84.28(5) . . ?
O9 Al2 O5 174.30(6) . . ?
O9 Al2 O7 90.29(6) . . ?
O11 Al2 O3 92.46(5) . . ?
O11 Al2 O5 91.96(6) . . ?
O11 Al2 O7 86.98(5) . . ?
O11 Al2 O9 86.00(6) . . ?
F2 Al3 O3 93.87(4) . . ?
F2 Al3 O4 86.91(4) . . ?
F2 Al3 O10 174.60(5) . . ?
F2 Al3 O12 89.50(4) . . ?
F2 Al3 O13 89.17(4) . 4_565 ?
O3 Al3 O4 92.60(5) . . ?
O3 Al3 O10 91.52(5) . . ?
O3 Al3 O12 90.67(5) . . ?
O3 Al3 O13 176.52(5) . 4_565 ?
O10 Al3 O4 93.17(5) . . ?
O10 Al3 O12 90.12(6) . . ?
O10 Al3 O13 85.46(5) . 4_565 ?
O12 Al3 O4 175.29(5) . . ?
O12 Al3 O13 91.07(6) . 4_565 ?
O13 Al3 O4 85.85(6) 4_565 . ?
Al3 F2 Al3 131.16(7) . 4_565 ?
Al1 O2 Al2 123.46(5) . . ?
C6 O2 Al1 124.12(9) . . ?
C6 O2 Al2 111.19(9) . . ?
Al3 O3 Al2 122.90(5) . . ?
C5 O3 Al2 111.59(9) . . ?
C5 O3 Al3 121.59(9) . . ?
C1 O4 Al3 134.57(10) . . ?
C1 O5 Al2 129.02(11) . . ?
C2 O6 Al1 129.86(11) . . ?
C2 O7 Al2 131.67(10) . . ?
C4 O8 Al1 133.40(10) . . ?
C4 O9 Al2 127.99(11) . . ?
C3 O10 Al3 129.24(11) . . ?
C3 O11 Al2 133.90(11) . . ?
C7 O12 Al3 131.63(11) . . ?
C7 O13 Al3 135.24(11) . 4_565 ?
O4 C1 C8 117.25(15) . . ?
O5 C1 O4 125.21(14) . . ?
O5 C1 C8 117.53(16) . . ?
O6 C2 O7 124.85(15) . . ?
O6 C2 C13 116.45(18) . . ?
O7 C2 C13 118.70(17) . . ?
O10 C3 C9 117.21(16) . . ?
O11 C3 O10 125.29(15) . . ?
O11 C3 C9 117.50(16) . . ?
O8 C4 C11 117.80(17) . . ?
O9 C4 O8 125.19(15) . . ?
O9 C4 C11 117.01(17) . . ?
O3 C5 H5 108.0 . . ?
O3 C5 C6 105.16(12) . . ?
O3 C5 C10 112.51(15) . . ?
C6 C5 H5 108.0 . . ?
C10 C5 H5 108.0 . . ?
C10 C5 C6 114.98(16) . . ?
O2 C6 C5 107.71(13) . . ?
O2 C6 H6A 110.2 . . ?
O2 C6 H6B 110.2 . . ?
C5 C6 H6A 110.2 . . ?
C5 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
O12 C7 C12 117.34(16) . . ?
O13 C7 O12 125.60(16) . . ?
O13 C7 C12 117.06(17) . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 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 . . ?

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 O2 C6 C5 129.76(11) . . . . ?
Al1 O6 C2 O7 -9.5(3) . . . . ?
Al1 O6 C2 C13 170.20(17) . . . . ?
Al1 O8 C4 O9 -31.2(3) . . . . ?
Al1 O8 C4 C11 148.22(16) . . . . ?
Al2 O2 C6 C5 -37.96(14) . . . . ?
Al2 O3 C5 C6 -33.62(14) . . . . ?
Al2 O3 C5 C10 92.24(15) . . . . ?
Al2 O5 C1 O4 -10.4(2) . . . . ?
Al2 O5 C1 C8 168.23(13) . . . . ?
Al2 O7 C2 O6 -26.5(3) . . . . ?
Al2 O7 C2 C13 153.86(19) . . . . ?
Al2 O9 C4 O8 -0.7(3) . . . . ?
Al2 O9 C4 C11 179.89(15) . . . . ?
Al2 O11 C3 O10 -25.7(3) . . . . ?
Al2 O11 C3 C9 154.47(17) . . . . ?
Al3 O3 C5 C6 124.67(11) . . . . ?
Al3 O3 C5 C10 -109.46(14) . . . . ?
Al3 O4 C1 O5 -18.7(2) . . . . ?
Al3 O4 C1 C8 162.64(13) . . . . ?
Al3 O10 C3 O11 -6.2(3) . . . . ?
Al3 O10 C3 C9 173.64(16) . . . . ?
Al3 O12 C7 O13 1.1(3) . . . . ?
Al3 O12 C7 C12 -178.82(19) . . . . ?
Al3 O13 C7 O12 17.4(3) 4_565 . . . ?
Al3 O13 C7 C12 -162.7(2) 4_565 . . . ?
F2 Al3 O3 Al2 127.01(6) . . . . ?
F2 Al3 O3 C5 -28.81(11) . . . . ?
F2 Al3 O12 C7 -27.36(17) . . . . ?
O2 Al1 O2 Al2 -142.28(8) 3 . . . ?
O2 Al1 O2 C6 51.48(11) 3 . . . ?
O2 Al1 O6 C2 42.50(15) . . . . ?
O2 Al1 O6 C2 134.13(15) 3 . . . ?
O2 Al2 O3 Al3 -146.34(7) . . . . ?
O2 Al2 O3 C5 11.62(10) . . . . ?
O2 Al2 O9 C4 38.01(14) . . . . ?
O3 Al2 O2 Al1 -152.20(7) . . . . ?
O3 Al2 O2 C6 15.61(10) . . . . ?
O3 Al2 O9 C4 124.19(14) . . . . ?
O3 Al2 O11 C3 8.44(17) . . . . ?
O3 Al3 F2 Al3 140.81(4) . . . 4_565 ?
O3 Al3 O10 C3 39.81(15) . . . . ?
O3 Al3 O12 C7 -121.22(17) . . . . ?
O3 C5 C6 O2 45.48(16) . . . . ?
O4 Al3 F2 Al3 -126.79(4) . . . 4_565 ?
O4 Al3 O3 Al2 39.94(7) . . . . ?
O4 Al3 O3 C5 -115.88(11) . . . . ?
O4 Al3 O10 C3 -52.88(16) . . . . ?
O5 Al2 O2 Al1 116.98(7) . . . . ?
O5 Al2 O2 C6 -75.21(10) . . . . ?
O5 Al2 O3 Al3 -54.89(7) . . . . ?
O5 Al2 O3 C5 103.07(10) . . . . ?
O5 Al2 O11 C3 99.45(17) . . . . ?
O6 Al1 O2 Al2 126.23(7) 3 . . . ?
O6 Al1 O2 Al2 -50.61(7) . . . . ?
O6 Al1 O2 C6 143.15(12) . . . . ?
O6 Al1 O2 C6 -40.01(12) 3 . . . ?
O7 Al2 O2 Al1 32.60(7) . . . . ?
O7 Al2 O2 C6 -159.59(10) . . . . ?
O7 Al2 O9 C4 -56.69(14) . . . . ?
O7 Al2 O11 C3 -176.38(17) . . . . ?
O8 Al1 O2 Al2 40.96(7) . . . . ?
O8 Al1 O2 C6 -125.28(12) . . . . ?
O8 Al1 O6 C2 -48.37(15) . . . . ?
O8 Al1 O6 C2 -135.17(15) 3 . . . ?
O9 Al2 O2 Al1 -57.75(7) . . . . ?
O9 Al2 O2 C6 110.06(10) . . . . ?
O9 Al2 O3 Al3 123.29(7) . . . . ?
O9 Al2 O3 C5 -78.75(10) . . . . ?
O9 Al2 O11 C3 -85.88(17) . . . . ?
O10 Al3 O3 Al2 -53.30(7) . . . . ?
O10 Al3 O3 C5 150.88(12) . . . . ?
O10 Al3 O12 C7 147.26(17) . . . . ?
O11 Al2 O3 Al3 37.11(7) . . . . ?
O11 Al2 O3 C5 -164.93(10) . . . . ?
O11 Al2 O9 C4 -143.65(14) . . . . ?
O12 Al3 F2 Al3 50.17(4) . . . 4_565 ?
O12 Al3 O3 Al2 -143.44(7) . . . . ?
O12 Al3 O3 C5 60.74(11) . . . . ?
O12 Al3 O10 C3 130.49(15) . . . . ?
O13 Al3 F2 Al3 -40.90(4) 4_565 . . 4_565 ?
O13 Al3 O10 C3 -138.45(16) 4_565 . . . ?
O13 Al3 O12 C7 61.80(18) 4_565 . . . ?
C10 C5 C6 O2 -78.84(18) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
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 -0.011 0.466 0.015 5596 895 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AlOC-38
_database_code_depnum_ccdc_archive 'CCDC 2039813'
loop_
_audit_author_name
_audit_author_address
'geng '
;Fjirsm
China
;
_audit_update_record             
;
2021-01-20 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;
_audit_creation_date             2021-01-07
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2020.12.01 svn.rb'be22f01f' for OlexSys, GUI svn.r6224)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H92 Al10 F2 O48'
_chemical_formula_sum            'C56 H92 Al10 F0.50 O50'
_chemical_formula_weight         1844.59
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 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 0.1763 0.1843 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   19.8191(6)
_cell_length_b                   16.1753(4)
_cell_length_c                   15.5044(5)
_cell_angle_alpha                90
_cell_angle_beta                 111.372(4)
_cell_angle_gamma                90
_cell_volume                     4628.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8754
_cell_measurement_temperature    101.2(7)
_cell_measurement_theta_max      60.0670
_cell_measurement_theta_min      2.6750
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.891
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'clear light colourless'
_exptl_crystal_F_000             1925
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6857
_diffrn_reflns_point_group_measured_fraction_full 0.807
_diffrn_reflns_point_group_measured_fraction_max 0.806
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         53.846
_diffrn_reflns_theta_min         2.661
_diffrn_ambient_temperature      101.2(7)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  62.50   0.70    0.30    --   -1.25  49.00 -12.00   95
  2  ω     21.00  46.90   0.70    0.30    --   -1.25  57.00  90.00   37
  3  ω      1.00  35.30   0.70    4.00    --   72.65 -57.00  30.00   49
  4  ω     37.00  65.00   0.70    4.00    --   72.65 -57.00  30.00   40
  5  ω      0.00  26.60   0.70    4.00    --   72.65 -19.00 -90.00   38
  6  ω      3.00  28.20   0.70    4.00    --   72.65 -49.00-159.00   36
  7  ω    -21.00  11.90   0.70    0.30    --   -1.25 -49.00-159.00   47
  8  ω    -69.00 -25.60   0.70    0.30    --   -1.25 -49.00-159.00   62
  9  ω    -51.00  -2.00   0.70    4.00    --  -75.15  49.00 -12.00   70
 10  ω    -43.00 -16.40   0.70    4.00    --  -75.15  38.00  60.00   38
 11  ω    -27.00  -1.80   0.70    4.00    --  -75.15  19.00  90.00   36
 12  ω    -27.00  -0.40   0.70    4.00    --  -75.15  19.00 150.00   38
 13  ω    -27.00  -0.40   0.70    4.00    --  -75.15  19.00 120.00   38
 14  ω    -36.00  -5.90   0.70    4.00    --  -75.15  38.00 150.00   43
 15  ω    -65.00 -11.80   0.70    4.00    --  -75.15  57.00 -60.00   76
 16  ω    -39.00  -5.40   0.70    4.00    --  -75.15  38.00 -60.00   48
 17  ω    -42.30  -1.00   0.70    4.00    --  -75.15  38.00-180.00   59
 18  ω    -27.00  -1.80   0.70    4.00    --  -75.15  19.00-180.00   36
 19  ω   -148.00 -62.60   0.70    4.00    --  -75.15 -49.00-159.00  122
 20  ω     81.00 115.30   0.70    4.00    --   72.65 125.00-150.00   49
 21  ω    120.00 144.50   0.70    4.00    --   72.65 125.00-150.00   35
 22  ω     75.00 113.50   0.70    4.00    --   72.65  49.00 -12.00   55
 23  ω      5.00  62.40   0.70    4.00    --   72.65 -57.00  60.00   82
;
_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_source                   ?
_reflns_Friedel_coverage         0.553
_reflns_Friedel_fraction_full    0.599
_reflns_Friedel_fraction_max     0.597
_reflns_number_gt                6405
_reflns_number_total             6857
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Flack x determined using 2049 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.22(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         6857
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0602P)²+6.7531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1143
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.773(4)
 0.227(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
O41 \\sim F27: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
O45: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
3.8A
O37: within 6.5A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
6.5A
C37: within 5A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 5A
C41: within 5.5A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
5.5A
Uanis(F27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O37) = Uanis(F26)
4. Rigid body (RIGU) restrains
 Al10, F27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5.a Riding coordinates:
 C47(H47A,H47B,H47C)
5.b Ternary CH refined with riding coordinates:
 C33(H33), C36(H36)
5.c Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B)
5.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,
 H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al6 Al 0.39394(8) 0.43755(10) 0.65945(9) 0.0196(3) Uani 1 1 d . . . . .
Al7 Al 0.41985(8) 0.73365(10) 0.91321(10) 0.0217(3) Uani 1 1 d . . . . .
Al8 Al 0.50432(8) 0.28117(10) 0.74555(10) 0.0195(3) Uani 1 1 d . . . . .
Al9 Al 0.33882(8) 0.59795(10) 0.74788(10) 0.0211(3) Uani 1 1 d . . . . .
Al10 Al 0.52452(8) 0.14214(10) 0.90780(10) 0.0218(3) Uani 1 1 d . . . . .
F26 F 0.500000 0.6866(3) 1.000000 0.0243(6) Uani 1 2 d S TU P . .
F27 F 0.500000 0.1889(3) 1.000000 0.0224(9) Uani 1 2 d S TU P . .
O28 O 0.48124(19) 0.4666(2) 0.6447(2) 0.0234(8) Uani 1 1 d . . . . .
O29 O 0.46752(18) 0.2160(2) 0.8197(2) 0.0198(7) Uani 1 1 d . . . . .
O30 O 0.43888(17) 0.3606(2) 0.7522(2) 0.0184(7) Uani 1 1 d . . . . .
O31 O 0.41978(18) 0.6615(2) 0.8197(2) 0.0228(8) Uani 1 1 d . . . . .
O32 O 0.58088(19) 0.3237(2) 0.8520(2) 0.0227(8) Uani 1 1 d . . . . .
O33 O 0.40614(17) 0.5175(2) 0.7506(2) 0.0197(7) Uani 1 1 d . . . . .
O34 O 0.36134(18) 0.6624(2) 0.9544(2) 0.0230(8) Uani 1 1 d . . . . .
O35 O 0.5534(2) 0.0893(2) 0.8201(2) 0.0288(8) Uani 1 1 d . . . . .
O36 O 0.54392(18) 0.3489(2) 0.6755(2) 0.0226(8) Uani 1 1 d . . . . .
O37 O 0.58646(18) 0.8081(2) 0.9954(2) 0.0243(6) Uani 1 1 d . . . . .
O38 O 0.30141(18) 0.4082(2) 0.6558(2) 0.0257(8) Uani 1 1 d . . . . .
O39 O 0.37871(19) 0.3549(2) 0.5648(2) 0.0274(8) Uani 1 1 d . . . . .
O40 O 0.56615(19) 0.1970(2) 0.7366(2) 0.0251(8) Uani 1 1 d . . . . .
O41 O 0.4453(2) 0.0684(2) 0.8796(2) 0.0285(8) Uani 1 1 d . U . . .
O42 O 0.33745(19) 0.7865(2) 0.8332(2) 0.0285(8) Uani 1 1 d . . . . .
O43 O 0.4153(2) 0.0661(2) 1.0058(2) 0.0304(9) Uani 1 1 d . . . . .
O44 O 0.27350(18) 0.6837(2) 0.7444(2) 0.0265(8) Uani 1 1 d . . . . .
O45 O 0.4786(2) 0.8083(2) 0.8787(2) 0.0283(8) Uani 1 1 d . . . . .
O46 O 0.33559(18) 0.6361(2) 0.6306(2) 0.0257(8) Uani 1 1 d . . . . .
O47 O 0.43668(18) 0.2396(2) 0.6320(2) 0.0237(8) Uani 1 1 d . . . . .
O48 O 0.3496(2) 0.5171(2) 0.5638(2) 0.0282(9) Uani 1 1 d . . . . .
O49 O 0.32639(19) 0.5552(2) 0.8565(2) 0.0255(8) Uani 1 1 d . . . . .
O50 O 0.60737(18) 0.2127(2) 0.9444(2) 0.0235(8) Uani 1 1 d . . . . .
O51 O 0.25798(19) 0.5288(2) 0.6830(3) 0.0277(8) Uani 1 1 d . . . . .
C31 C 0.5338(3) 0.4230(3) 0.6469(3) 0.0228(11) Uani 1 1 d . . . . .
C32 C 0.2790(3) 0.7565(3) 0.7751(3) 0.0235(11) Uani 1 1 d . . . . .
C33 C 0.4870(3) 0.6257(4) 0.8211(3) 0.0240(11) Uani 1 1 d . . . . .
H33 H 0.525544 0.640919 0.879472 0.029 Uiso 1 1 calc R U . . .
C34 C 0.2509(3) 0.4542(4) 0.6574(4) 0.0294(13) Uani 1 1 d . . . . .
C35 C 0.5735(3) 0.1217(3) 0.7586(4) 0.0256(11) Uani 1 1 d . . . . .
C36 C 0.4031(3) 0.2513(3) 0.8270(3) 0.0222(11) Uani 1 1 d . . . . .
H36 H 0.400916 0.235552 0.886993 0.027 Uiso 1 1 calc R U . . .
C37 C 0.5443(3) 0.8298(3) 0.9165(4) 0.0248(11) Uani 1 1 d . . . . .
C38 C 0.3917(3) 0.2780(4) 0.5652(3) 0.0260(12) Uani 1 1 d . . . . .
C39 C 0.5873(3) 0.4594(4) 0.6101(4) 0.0273(12) Uani 1 1 d . . . . .
H39A H 0.569192 0.511261 0.580547 0.041 Uiso 1 1 calc R U . . .
H39B H 0.594332 0.422193 0.565922 0.041 Uiso 1 1 calc R U . . .
H39C H 0.632568 0.468200 0.660207 0.041 Uiso 1 1 calc R U . . .
C40 C 0.4137(3) 0.3435(3) 0.8261(3) 0.0228(11) Uani 1 1 d . . . . .
H40A H 0.368289 0.371920 0.815784 0.027 Uiso 1 1 calc R U . . .
H40B H 0.448966 0.361745 0.884811 0.027 Uiso 1 1 calc R U . . .
C41 C 0.3371(3) 0.5931(4) 0.5630(4) 0.0306(13) Uani 1 1 d . . . . .
C42 C 0.4059(3) 0.0458(3) 0.9239(4) 0.0267(12) Uani 1 1 d . . . . .
C43 C 0.3350(3) 0.2187(4) 0.7498(4) 0.0336(14) Uani 1 1 d . . . . .
H43A H 0.327962 0.248725 0.693053 0.040 Uiso 1 1 calc R U . . .
H43B H 0.341687 0.160779 0.738868 0.040 Uiso 1 1 calc R U . . .
C44 C 0.4757(3) 0.5345(3) 0.8207(3) 0.0224(11) Uani 1 1 d . . . . .
H44A H 0.513537 0.505738 0.806975 0.027 Uiso 1 1 calc R U . . .
H44B H 0.476695 0.516205 0.880791 0.027 Uiso 1 1 calc R U . . .
C45 C 0.5072(3) 0.6583(4) 0.7407(4) 0.0333(13) Uani 1 1 d . . . . .
H45A H 0.478930 0.629335 0.684314 0.040 Uiso 1 1 calc R U . . .
H45B H 0.495311 0.716567 0.731626 0.040 Uiso 1 1 calc R U . . .
C46 C 0.6206(3) 0.2834(4) 0.9210(4) 0.0273(12) Uani 1 1 d . . . . .
C47 C 0.3434(3) -0.0097(4) 0.8742(4) 0.0344(13) Uani 1 1 d . . . . .
H47A H 0.337626 -0.012742 0.810120 0.052 Uiso 1 1 d R U . . .
H47B H 0.299886 0.011788 0.879450 0.052 Uiso 1 1 d R U . . .
H47C H 0.352886 -0.063892 0.901160 0.052 Uiso 1 1 d R U . . .
C48 C 0.3306(3) 0.5937(4) 0.9288(4) 0.0296(12) Uani 1 1 d . . . . .
C49 C 0.5738(3) 0.8847(4) 0.8615(4) 0.0332(13) Uani 1 1 d . . . . .
H49A H 0.552920 0.938812 0.857151 0.050 Uiso 1 1 calc R U . . .
H49B H 0.562099 0.862219 0.800444 0.050 Uiso 1 1 calc R U . . .
H49C H 0.625515 0.888496 0.891413 0.050 Uiso 1 1 calc R U . . .
C50 C 0.6905(4) 0.3231(4) 0.9813(5) 0.0482(18) Uani 1 1 d . . . . .
H50A H 0.699913 0.370618 0.950360 0.072 Uiso 1 1 calc R U . . .
H50B H 0.729431 0.284115 0.993171 0.072 Uiso 1 1 calc R U . . .
H50C H 0.686920 0.339748 1.038897 0.072 Uiso 1 1 calc R U . . .
C51 C 0.3549(4) 0.2297(4) 0.4792(4) 0.0480(17) Uani 1 1 d . . . . .
H51A H 0.304742 0.245145 0.453316 0.072 Uiso 1 1 calc R U . . .
H51B H 0.358794 0.171787 0.493541 0.072 Uiso 1 1 calc R U . . .
H51C H 0.377510 0.241131 0.435226 0.072 Uiso 1 1 calc R U . . .
C52 C 0.6072(4) 0.0668(4) 0.7098(5) 0.0502(19) Uani 1 1 d . . . . .
H52A H 0.654321 0.087597 0.716808 0.075 Uiso 1 1 calc R U . . .
H52B H 0.577427 0.064826 0.645202 0.075 Uiso 1 1 calc R U . . .
H52C H 0.611914 0.012173 0.735569 0.075 Uiso 1 1 calc R U . . .
C53 C 0.5872(3) 0.6467(5) 0.7588(4) 0.0439(16) Uani 1 1 d . . . . .
H53A H 0.615320 0.678652 0.811924 0.066 Uiso 1 1 calc R U . . .
H53B H 0.597253 0.664907 0.705757 0.066 Uiso 1 1 calc R U . . .
H53C H 0.599584 0.589339 0.770091 0.066 Uiso 1 1 calc R U . . .
C54 C 0.2161(3) 0.8124(4) 0.7422(4) 0.0385(15) Uani 1 1 d . . . . .
H54A H 0.220394 0.853441 0.788670 0.058 Uiso 1 1 calc R U . . .
H54B H 0.172459 0.781199 0.730461 0.058 Uiso 1 1 calc R U . . .
H54C H 0.214494 0.839039 0.686180 0.058 Uiso 1 1 calc R U . . .
C55 C 0.1766(3) 0.4161(5) 0.6270(5) 0.053(2) Uani 1 1 d . . . . .
H55A H 0.177566 0.362770 0.600253 0.079 Uiso 1 1 calc R U . . .
H55B H 0.142615 0.451080 0.581833 0.079 Uiso 1 1 calc R U . . .
H55C H 0.162319 0.410019 0.679547 0.079 Uiso 1 1 calc R U . . .
C56 C 0.2673(3) 0.2282(5) 0.7748(4) 0.0419(16) Uani 1 1 d . . . . .
H56A H 0.226155 0.205540 0.726140 0.063 Uiso 1 1 calc R U . . .
H56B H 0.259037 0.285785 0.782480 0.063 Uiso 1 1 calc R U . . .
H56C H 0.274411 0.199359 0.831579 0.063 Uiso 1 1 calc R U . . .
C57 C 0.3227(4) 0.6393(5) 0.4735(4) 0.0525(19) Uani 1 1 d . . . . .
H57A H 0.290834 0.684900 0.469846 0.079 Uiso 1 1 calc R U . . .
H57B H 0.300621 0.602691 0.422137 0.079 Uiso 1 1 calc R U . . .
H57C H 0.367643 0.659657 0.471420 0.079 Uiso 1 1 calc R U . . .
C58 C 0.2938(5) 0.5553(5) 0.9880(5) 0.057(2) Uani 1 1 d . . . . .
H58A H 0.329494 0.530367 1.041481 0.086 Uiso 1 1 calc R U . . .
H58B H 0.260400 0.513807 0.953078 0.086 Uiso 1 1 calc R U . . .
H58C H 0.268093 0.597135 1.007478 0.086 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al6 O28 1.885(4) . ?
Al6 O30 1.865(4) . ?
Al6 O33 1.865(4) . ?
Al6 O38 1.875(4) . ?
Al6 O39 1.926(4) . ?
Al6 O48 1.917(4) . ?
Al7 F26 1.832(2) . ?
Al7 O31 1.861(4) . ?
Al7 O34 1.902(4) . ?
Al7 O37 1.899(4) 2_657 ?
Al7 O42 1.860(4) . ?
Al7 O45 1.886(4) . ?
Al8 O29 1.890(4) . ?
Al8 O30 1.855(3) . ?
Al8 O32 1.917(4) . ?
Al8 O36 1.902(4) . ?
Al8 O40 1.870(4) . ?
Al8 O47 1.905(4) . ?
Al9 O31 1.889(4) . ?
Al9 O33 1.854(3) . ?
Al9 O44 1.885(4) . ?
Al9 O46 1.899(4) . ?
Al9 O49 1.918(4) . ?
Al9 O51 1.912(4) . ?
Al10 F27 1.832(2) . ?
Al10 O29 1.856(4) . ?
Al10 O35 1.864(4) . ?
Al10 O41 1.892(4) . ?
Al10 O43 1.889(4) 2_657 ?
Al10 O50 1.908(4) . ?
O28 C31 1.248(6) . ?
O29 C36 1.440(6) . ?
O30 C40 1.435(5) . ?
O31 C33 1.445(6) . ?
O32 C46 1.255(6) . ?
O33 C44 1.437(6) . ?
O34 C48 1.260(7) . ?
O35 C35 1.272(6) . ?
O36 C31 1.269(6) . ?
O37 C37 1.254(6) . ?
O38 C34 1.256(7) . ?
O39 C38 1.271(7) . ?
O40 C35 1.259(7) . ?
O41 C42 1.268(6) . ?
O42 C32 1.276(6) . ?
O43 C42 1.257(6) . ?
O44 C32 1.259(7) . ?
O45 C37 1.266(6) . ?
O46 C41 1.267(6) . ?
O47 C38 1.257(6) . ?
O48 C41 1.254(7) . ?
O49 C48 1.258(7) . ?
O50 C46 1.256(7) . ?
O51 C34 1.262(7) . ?
C31 C39 1.494(7) . ?
C32 C54 1.473(8) . ?
C33 H33 0.9800 . ?
C33 C44 1.492(8) . ?
C33 C45 1.535(7) . ?
C34 C55 1.504(8) . ?
C35 C52 1.476(8) . ?
C36 H36 0.9800 . ?
C36 C40 1.506(8) . ?
C36 C43 1.535(7) . ?
C37 C49 1.490(8) . ?
C38 C51 1.486(8) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C57 1.509(8) . ?
C42 C47 1.496(8) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C56 1.533(8) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C53 1.516(8) . ?
C46 C50 1.504(8) . ?
C47 H47A 0.9598 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9599 . ?
C48 C58 1.499(8) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?

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
O28 Al6 O39 88.64(16) . . ?
O28 Al6 O48 85.51(16) . . ?
O30 Al6 O28 93.34(15) . . ?
O30 Al6 O38 92.34(16) . . ?
O30 Al6 O39 91.30(16) . . ?
O30 Al6 O48 178.84(17) . . ?
O33 Al6 O28 92.75(16) . . ?
O33 Al6 O30 89.14(15) . . ?
O33 Al6 O38 93.07(16) . . ?
O33 Al6 O39 178.52(17) . . ?
O33 Al6 O48 90.98(16) . . ?
O38 Al6 O28 171.93(16) . . ?
O38 Al6 O39 85.51(17) . . ?
O38 Al6 O48 88.80(17) . . ?
O48 Al6 O39 88.60(16) . . ?
F26 Al7 O31 93.78(15) . . ?
F26 Al7 O34 88.47(15) . . ?
F26 Al7 O37 89.46(15) . 2_657 ?
F26 Al7 O42 175.14(16) . . ?
F26 Al7 O45 90.83(15) . . ?
O31 Al7 O34 93.10(16) . . ?
O31 Al7 O37 176.39(17) . 2_657 ?
O31 Al7 O45 90.30(17) . . ?
O37 Al7 O34 85.40(16) 2_657 . ?
O42 Al7 O31 91.01(17) . . ?
O42 Al7 O34 90.42(17) . . ?
O42 Al7 O37 85.73(16) . 2_657 ?
O42 Al7 O45 90.00(17) . . ?
O45 Al7 O34 176.57(18) . . ?
O45 Al7 O37 91.23(17) . 2_657 ?
O29 Al8 O32 92.10(15) . . ?
O29 Al8 O36 177.65(18) . . ?
O29 Al8 O47 93.86(16) . . ?
O30 Al8 O29 85.40(15) . . ?
O30 Al8 O32 93.08(16) . . ?
O30 Al8 O36 94.33(16) . . ?
O30 Al8 O40 176.89(19) . . ?
O30 Al8 O47 91.43(15) . . ?
O36 Al8 O32 85.58(16) . . ?
O36 Al8 O47 88.48(16) . . ?
O40 Al8 O29 92.74(16) . . ?
O40 Al8 O32 89.48(17) . . ?
O40 Al8 O36 87.63(16) . . ?
O40 Al8 O47 86.20(17) . . ?
O47 Al8 O32 172.79(16) . . ?
O31 Al9 O46 96.45(17) . . ?
O31 Al9 O49 91.84(16) . . ?
O31 Al9 O51 175.87(18) . . ?
O33 Al9 O31 85.35(16) . . ?
O33 Al9 O44 177.18(18) . . ?
O33 Al9 O46 91.29(16) . . ?
O33 Al9 O49 92.80(16) . . ?
O33 Al9 O51 93.41(16) . . ?
O44 Al9 O31 92.49(17) . . ?
O44 Al9 O46 87.14(17) . . ?
O44 Al9 O49 89.08(17) . . ?
O44 Al9 O51 88.86(16) . . ?
O46 Al9 O49 171.03(17) . . ?
O46 Al9 O51 87.52(17) . . ?
O51 Al9 O49 84.27(17) . . ?
F27 Al10 O29 92.60(14) . . ?
F27 Al10 O35 176.03(17) . . ?
F27 Al10 O41 90.42(15) . . ?
F27 Al10 O43 89.63(15) . 2_657 ?
F27 Al10 O50 88.01(15) . . ?
O29 Al10 O35 91.37(16) . . ?
O29 Al10 O41 90.27(17) . . ?
O29 Al10 O43 177.62(17) . 2_657 ?
O29 Al10 O50 93.47(17) . . ?
O35 Al10 O41 89.51(17) . . ?
O35 Al10 O43 86.40(17) . 2_657 ?
O35 Al10 O50 91.80(17) . . ?
O41 Al10 O43 90.53(18) . 2_657 ?
O41 Al10 O50 176.00(18) . . ?
O43 Al10 O50 85.79(17) 2_657 . ?
Al7 F26 Al7 130.9(3) 2_657 . ?
Al10 F27 Al10 131.3(3) 2_657 . ?
C31 O28 Al6 130.6(3) . . ?
Al10 O29 Al8 122.70(18) . . ?
C36 O29 Al8 112.1(3) . . ?
C36 O29 Al10 121.0(3) . . ?
Al8 O30 Al6 124.51(17) . . ?
C40 O30 Al6 122.5(3) . . ?
C40 O30 Al8 111.4(3) . . ?
Al7 O31 Al9 124.03(19) . . ?
C33 O31 Al7 120.0(3) . . ?
C33 O31 Al9 111.8(3) . . ?
C46 O32 Al8 126.9(4) . . ?
Al9 O33 Al6 125.19(18) . . ?
C44 O33 Al6 122.0(3) . . ?
C44 O33 Al9 111.5(3) . . ?
C48 O34 Al7 135.4(3) . . ?
C35 O35 Al10 128.4(4) . . ?
C31 O36 Al8 134.3(3) . . ?
C37 O37 Al7 134.8(4) . 2_657 ?
C34 O38 Al6 128.9(4) . . ?
C38 O39 Al6 134.5(3) . . ?
C35 O40 Al8 134.3(3) . . ?
C42 O41 Al10 132.8(4) . . ?
C32 O42 Al7 130.3(4) . . ?
C42 O43 Al10 135.2(4) . 2_657 ?
C32 O44 Al9 135.5(3) . . ?
C37 O45 Al7 133.0(3) . . ?
C41 O46 Al9 127.7(4) . . ?
C38 O47 Al8 129.5(4) . . ?
C41 O48 Al6 134.4(3) . . ?
C48 O49 Al9 128.0(4) . . ?
C46 O50 Al10 134.9(3) . . ?
C34 O51 Al9 134.5(3) . . ?
O28 C31 O36 124.5(5) . . ?
O28 C31 C39 118.0(5) . . ?
O36 C31 C39 117.6(4) . . ?
O42 C32 C54 116.5(5) . . ?
O44 C32 O42 123.7(5) . . ?
O44 C32 C54 119.8(5) . . ?
O31 C33 H33 108.5 . . ?
O31 C33 C44 105.1(4) . . ?
O31 C33 C45 111.3(4) . . ?
C44 C33 H33 108.5 . . ?
C44 C33 C45 114.8(5) . . ?
C45 C33 H33 108.5 . . ?
O38 C34 O51 125.1(5) . . ?
O38 C34 C55 116.5(5) . . ?
O51 C34 C55 118.4(5) . . ?
O35 C35 C52 117.4(5) . . ?
O40 C35 O35 124.4(5) . . ?
O40 C35 C52 118.2(5) . . ?
O29 C36 H36 108.7 . . ?
O29 C36 C40 105.2(4) . . ?
O29 C36 C43 110.8(4) . . ?
C40 C36 H36 108.7 . . ?
C40 C36 C43 114.7(4) . . ?
C43 C36 H36 108.7 . . ?
O37 C37 O45 125.5(5) . . ?
O37 C37 C49 117.7(5) . . ?
O45 C37 C49 116.8(5) . . ?
O39 C38 C51 118.5(5) . . ?
O47 C38 O39 124.7(5) . . ?
O47 C38 C51 116.6(5) . . ?
C31 C39 H39A 109.5 . . ?
C31 C39 H39B 109.5 . . ?
C31 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O30 C40 C36 106.7(4) . . ?
O30 C40 H40A 110.4 . . ?
O30 C40 H40B 110.4 . . ?
C36 C40 H40A 110.4 . . ?
C36 C40 H40B 110.4 . . ?
H40A C40 H40B 108.6 . . ?
O46 C41 C57 115.9(5) . . ?
O48 C41 O46 126.4(5) . . ?
O48 C41 C57 117.7(5) . . ?
O41 C42 C47 116.9(5) . . ?
O43 C42 O41 125.3(5) . . ?
O43 C42 C47 117.8(5) . . ?
C36 C43 H43A 109.3 . . ?
C36 C43 H43B 109.3 . . ?
H43A C43 H43B 107.9 . . ?
C56 C43 C36 111.7(5) . . ?
C56 C43 H43A 109.3 . . ?
C56 C43 H43B 109.3 . . ?
O33 C44 C33 107.0(4) . . ?
O33 C44 H44A 110.3 . . ?
O33 C44 H44B 110.3 . . ?
C33 C44 H44A 110.3 . . ?
C33 C44 H44B 110.3 . . ?
H44A C44 H44B 108.6 . . ?
C33 C45 H45A 109.2 . . ?
C33 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C53 C45 C33 111.9(5) . . ?
C53 C45 H45A 109.2 . . ?
C53 C45 H45B 109.2 . . ?
O32 C46 C50 117.2(5) . . ?
O50 C46 O32 126.0(5) . . ?
O50 C46 C50 116.8(5) . . ?
C42 C47 H47A 109.2 . . ?
C42 C47 H47B 109.9 . . ?
C42 C47 H47C 109.3 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O34 C48 C58 117.4(5) . . ?
O49 C48 O34 125.8(5) . . ?
O49 C48 C58 116.8(5) . . ?
C37 C49 H49A 109.5 . . ?
C37 C49 H49B 109.5 . . ?
C37 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C38 C51 H51A 109.5 . . ?
C38 C51 H51B 109.5 . . ?
C38 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C35 C52 H52A 109.5 . . ?
C35 C52 H52B 109.5 . . ?
C35 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C45 C53 H53A 109.5 . . ?
C45 C53 H53B 109.5 . . ?
C45 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C32 C54 H54A 109.5 . . ?
C32 C54 H54B 109.5 . . ?
C32 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C34 C55 H55A 109.5 . . ?
C34 C55 H55B 109.5 . . ?
C34 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C43 C56 H56A 109.5 . . ?
C43 C56 H56B 109.5 . . ?
C43 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C41 C57 H57A 109.5 . . ?
C41 C57 H57B 109.5 . . ?
C41 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C48 C58 H58A 109.5 . . ?
C48 C58 H58B 109.5 . . ?
C48 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al6 O28 C31 O36 -12.4(8) . . . . ?
Al6 O28 C31 C39 165.2(4) . . . . ?
Al6 O30 C40 C36 126.9(3) . . . . ?
Al6 O33 C44 C33 129.0(3) . . . . ?
Al6 O38 C34 O51 -17.2(8) . . . . ?
Al6 O38 C34 C55 163.3(5) . . . . ?
Al6 O39 C38 O47 -19.9(8) . . . . ?
Al6 O39 C38 C51 164.1(5) . . . . ?
Al6 O48 C41 O46 -18.9(9) . . . . ?
Al6 O48 C41 C57 160.8(5) . . . . ?
Al7 O31 C33 C44 122.6(4) . . . . ?
Al7 O31 C33 C45 -112.6(4) . . . . ?
Al7 O34 C48 O49 -7.2(9) . . . . ?
Al7 O34 C48 C58 174.8(5) . . . . ?
Al7 O37 C37 O45 5.8(9) 2_657 . . . ?
Al7 O37 C37 C49 -173.3(4) 2_657 . . . ?
Al7 O42 C32 O44 -18.7(7) . . . . ?
Al7 O42 C32 C54 162.5(4) . . . . ?
Al7 O45 C37 O37 -5.8(9) . . . . ?
Al7 O45 C37 C49 173.3(4) . . . . ?
Al8 O29 C36 C40 -34.0(4) . . . . ?
Al8 O29 C36 C43 90.5(4) . . . . ?
Al8 O30 C40 C36 -39.5(4) . . . . ?
Al8 O32 C46 O50 -18.2(7) . . . . ?
Al8 O32 C46 C50 161.6(4) . . . . ?
Al8 O36 C31 O28 -15.0(8) . . . . ?
Al8 O36 C31 C39 167.4(4) . . . . ?
Al8 O40 C35 O35 -23.1(9) . . . . ?
Al8 O40 C35 C52 156.3(5) . . . . ?
Al8 O47 C38 O39 -6.3(7) . . . . ?
Al8 O47 C38 C51 169.9(4) . . . . ?
Al9 O31 C33 C44 -35.4(4) . . . . ?
Al9 O31 C33 C45 89.4(4) . . . . ?
Al9 O33 C44 C33 -38.5(4) . . . . ?
Al9 O44 C32 O42 -11.5(8) . . . . ?
Al9 O44 C32 C54 167.3(4) . . . . ?
Al9 O46 C41 O48 -8.9(8) . . . . ?
Al9 O46 C41 C57 171.4(5) . . . . ?
Al9 O49 C48 O34 -19.1(8) . . . . ?
Al9 O49 C48 C58 158.9(5) . . . . ?
Al9 O51 C34 O38 -13.8(9) . . . . ?
Al9 O51 C34 C55 165.7(5) . . . . ?
Al10 O29 C36 C40 123.8(3) . . . . ?
Al10 O29 C36 C43 -111.7(4) . . . . ?
Al10 O35 C35 O40 -12.3(8) . . . . ?
Al10 O35 C35 C52 168.2(5) . . . . ?
Al10 O41 C42 O43 -5.0(9) . . . . ?
Al10 O41 C42 C47 175.1(4) . . . . ?
Al10 O43 C42 O41 9.4(9) 2_657 . . . ?
Al10 O43 C42 C47 -170.8(4) 2_657 . . . ?
Al10 O50 C46 O32 -11.5(8) . . . . ?
Al10 O50 C46 C50 168.7(4) . . . . ?
F26 Al7 O31 Al9 126.6(2) . . . . ?
F26 Al7 O31 C33 -28.6(4) . . . . ?
F26 Al7 O45 C37 -15.2(5) . . . . ?
F27 Al10 O29 Al8 125.7(2) . . . . ?
F27 Al10 O29 C36 -29.7(3) . . . . ?
F27 Al10 O41 C42 -17.5(5) . . . . ?
O28 Al6 O30 Al8 -47.2(2) . . . . ?
O28 Al6 O30 C40 148.3(4) . . . . ?
O28 Al6 O33 Al9 126.0(2) . . . . ?
O28 Al6 O33 C44 -39.8(4) . . . . ?
O29 Al8 O30 Al6 -149.1(2) . . . . ?
O29 Al8 O30 C40 16.9(3) . . . . ?
O29 Al8 O40 C35 9.4(5) . . . . ?
O29 Al10 F27 Al10 136.72(12) . . . 2_657 ?
O29 Al10 O35 C35 44.6(5) . . . . ?
O29 Al10 O41 C42 -110.1(5) . . . . ?
O29 C36 C40 O30 46.2(5) . . . . ?
O29 C36 C43 C56 159.0(5) . . . . ?
O30 Al6 O28 C31 38.3(4) . . . . ?
O30 Al6 O33 Al9 -140.7(2) . . . . ?
O30 Al6 O33 C44 53.5(4) . . . . ?
O30 Al6 O38 C34 131.5(4) . . . . ?
O30 Al8 O29 Al10 -146.4(2) . . . . ?
O30 Al8 O29 C36 11.0(3) . . . . ?
O31 Al7 F26 Al7 136.15(13) . . . 2_657 ?
O31 Al7 O42 C32 44.6(4) . . . . ?
O31 Al7 O45 C37 -109.0(5) . . . . ?
O31 Al9 O33 Al6 -151.8(2) . . . . ?
O31 Al9 O33 C44 15.3(3) . . . . ?
O31 Al9 O44 C32 1.3(5) . . . . ?
O31 Al9 O46 C41 124.5(4) . . . . ?
O31 C33 C44 O33 46.5(5) . . . . ?
O31 C33 C45 C53 159.9(5) . . . . ?
O32 Al8 O29 Al10 -53.5(2) . . . . ?
O32 Al8 O29 C36 103.9(3) . . . . ?
O32 Al8 O30 Al6 119.0(2) . . . . ?
O32 Al8 O30 C40 -75.0(3) . . . . ?
O32 Al8 O40 C35 101.5(5) . . . . ?
O33 Al6 O28 C31 127.6(4) . . . . ?
O33 Al6 O30 Al8 -139.9(2) . . . . ?
O33 Al6 O30 C40 55.6(4) . . . . ?
O33 Al6 O38 C34 42.2(4) . . . . ?
O33 Al9 O31 Al7 -144.5(2) . . . . ?
O33 Al9 O31 C33 12.5(3) . . . . ?
O33 Al9 O46 C41 39.1(4) . . . . ?
O34 Al7 F26 Al7 -130.85(12) . . . 2_657 ?
O34 Al7 O31 Al9 37.9(3) . . . . ?
O34 Al7 O31 C33 -117.3(4) . . . . ?
O34 Al7 O42 C32 -48.6(4) . . . . ?
O35 Al10 O29 Al8 -54.4(2) . . . . ?
O35 Al10 O29 C36 150.2(3) . . . . ?
O35 Al10 O41 C42 158.5(5) . . . . ?
O36 Al8 O30 Al6 33.2(3) . . . . ?
O36 Al8 O30 C40 -160.8(3) . . . . ?
O36 Al8 O40 C35 -172.9(5) . . . . ?
O37 Al7 F26 Al7 -45.43(11) 2_657 . . 2_657 ?
O37 Al7 O42 C32 -133.9(4) 2_657 . . . ?
O37 Al7 O45 C37 74.2(5) 2_657 . . . ?
O38 Al6 O30 Al8 127.0(2) . . . . ?
O38 Al6 O30 C40 -37.5(4) . . . . ?
O38 Al6 O33 Al9 -48.4(2) . . . . ?
O38 Al6 O33 C44 145.8(4) . . . . ?
O39 Al6 O28 C31 -52.9(4) . . . . ?
O39 Al6 O30 Al8 41.5(2) . . . . ?
O39 Al6 O30 C40 -123.0(4) . . . . ?
O39 Al6 O38 C34 -137.4(4) . . . . ?
O40 Al8 O29 Al10 36.1(2) . . . . ?
O40 Al8 O29 C36 -166.5(3) . . . . ?
O41 Al10 F27 Al10 46.43(12) . . . 2_657 ?
O41 Al10 O29 Al8 -143.9(2) . . . . ?
O41 Al10 O29 C36 60.7(3) . . . . ?
O41 Al10 O35 C35 134.8(5) . . . . ?
O42 Al7 O31 Al9 -52.6(3) . . . . ?
O42 Al7 O31 C33 152.2(4) . . . . ?
O42 Al7 O45 C37 160.0(5) . . . . ?
O43 Al10 F27 Al10 -44.09(13) 2_657 . . 2_657 ?
O43 Al10 O35 C35 -134.6(5) 2_657 . . . ?
O43 Al10 O41 C42 72.2(5) 2_657 . . . ?
O44 Al9 O31 Al7 37.4(3) . . . . ?
O44 Al9 O31 C33 -165.7(3) . . . . ?
O44 Al9 O46 C41 -143.3(4) . . . . ?
O45 Al7 F26 Al7 45.79(12) . . . 2_657 ?
O45 Al7 O31 Al9 -142.6(2) . . . . ?
O45 Al7 O31 C33 62.2(4) . . . . ?
O45 Al7 O42 C32 134.9(4) . . . . ?
O46 Al9 O31 Al7 124.8(2) . . . . ?
O46 Al9 O31 C33 -78.3(3) . . . . ?
O46 Al9 O33 Al6 -55.5(2) . . . . ?
O46 Al9 O33 C44 111.6(3) . . . . ?
O46 Al9 O44 C32 -95.0(5) . . . . ?
O47 Al8 O29 Al10 122.5(2) . . . . ?
O47 Al8 O29 C36 -80.2(3) . . . . ?
O47 Al8 O30 Al6 -55.3(2) . . . . ?
O47 Al8 O30 C40 110.7(3) . . . . ?
O47 Al8 O40 C35 -84.3(5) . . . . ?
O48 Al6 O28 C31 -141.6(4) . . . . ?
O48 Al6 O33 Al9 40.4(2) . . . . ?
O48 Al6 O33 C44 -125.4(4) . . . . ?
O48 Al6 O38 C34 -48.7(4) . . . . ?
O49 Al9 O31 Al7 -51.8(3) . . . . ?
O49 Al9 O31 C33 105.2(3) . . . . ?
O49 Al9 O33 Al6 116.5(2) . . . . ?
O49 Al9 O33 C44 -76.4(3) . . . . ?
O49 Al9 O44 C32 93.1(5) . . . . ?
O50 Al10 F27 Al10 -129.89(12) . . . 2_657 ?
O50 Al10 O29 Al8 37.5(2) . . . . ?
O50 Al10 O29 C36 -117.9(3) . . . . ?
O50 Al10 O35 C35 -48.9(5) . . . . ?
O51 Al9 O33 Al6 32.1(3) . . . . ?
O51 Al9 O33 C44 -160.8(3) . . . . ?
O51 Al9 O44 C32 177.4(5) . . . . ?
O51 Al9 O46 C41 -54.3(4) . . . . ?
C40 C36 C43 C56 -82.2(6) . . . . ?
C43 C36 C40 O30 -75.8(5) . . . . ?
C44 C33 C45 C53 -81.0(6) . . . . ?
C45 C33 C44 O33 -76.0(5) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
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 0.000 0.412 0.500 347 92 ' '
2 0.500 0.912 0.500 347 92 ' '

_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_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.773(4)
2 0.227(4)

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

data_AlOC-34
_database_code_depnum_ccdc_archive 'CCDC 2039809'
loop_
_audit_author_name
_audit_author_address
'geng '
;Fjirsm
China
;
_audit_update_record             
;
2021-01-18 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;
_audit_creation_date             2021-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H110 Al10 O40'
_chemical_formula_sum            'C50 H110 Al10 O40'
_chemical_formula_weight         1621.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Al C O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 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 0.1763 0.1843 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   20.1093(5)
_cell_length_b                   27.0496(6)
_cell_length_c                   7.7076(2)
_cell_angle_alpha                90
_cell_angle_beta                 115.686(3)
_cell_angle_gamma                90
_cell_volume                     3778.24(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16101
_cell_measurement_temperature    107.3(3)
_cell_measurement_theta_max      59.1620
_cell_measurement_theta_min      2.5230
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.879
_exptl_absorpt_coefficient_mu    1.323
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74880
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            53526
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         56.904
_diffrn_reflns_theta_min         2.552
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      107.3(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     62.00  97.00   0.50    0.45    --   72.34-108.00  89.00   70
  2  ω     98.00 139.00   0.50    0.45    --   72.34 108.00-173.00   82
  3  ω    -98.00 -45.00   0.50    0.45    --  -75.46 108.00-173.00  106
  4  ω   -118.00 -93.00   0.50    0.45    --  -75.46-108.00  89.00   50
  5  ω    -28.00  15.00   0.50    0.11    --   -1.56 -57.00   0.00   86
  6  ω    -55.00  14.00   0.50    0.11    --   -1.56 -57.00-180.00  138
  7  ω    -49.00   6.00   0.50    0.11    --   -1.56 -38.00 120.00  110
  8  ω    -14.00  72.00   0.50    0.11    --   -1.56  38.00 -30.00  172
  9  ω     23.00  56.00   0.50    0.11    --   -1.56  57.00 120.00   66
 10  ω    -18.00  20.00   0.50    0.11    --   -1.56  57.00 120.00   76
 11  ω    -14.00  41.00   0.50    0.11    --   -1.56  38.00-120.00  110
 12  ω    -59.00 -32.00   0.50    0.11    --   -1.56 -57.00   0.00   54
 13  ω    -52.00  12.00   0.50    0.11    --   -1.56 -38.00   0.00  128
 14  ω     49.00  78.00   0.50    0.45    --   72.34  77.00  90.00   58
 15  ω     49.00  77.00   0.50    0.45    --   72.34  77.00  30.00   56
 16  ω     49.00  75.00   0.50    0.45    --   72.34  77.00-120.00   52
 17  ω     58.00 114.00   0.50    0.45    --   72.34  38.00 -90.00  112
 18  ω      0.00  95.00   0.50    0.45    --   72.34 -77.00 -60.00  190
 19  ω      1.00  94.00   0.50    0.45    --   72.34 -77.00  90.00  186
 20  ω     49.00 108.00   0.50    0.45    --   72.34  77.00 -30.00  118
 21  ω     56.00 138.00   0.50    0.45    --   72.34  57.00 150.00  164
 22  ω      1.00  95.00   0.50    0.45    --   72.34 -77.00   0.00  188
 23  ω    114.00 140.00   0.50    0.45    --   72.34  74.00 -44.20   52
 24  ω     49.00  84.00   0.50    0.45    --   72.34  77.00   0.00   70
 25  ω     52.00  79.00   0.50    0.45    --   72.34  68.00 -61.73   54
 26  ω     51.00  77.00   0.50    0.45    --   72.34  71.00  59.12   52
 27  ω     21.00 102.00   0.50    0.45    --   72.34-125.00 120.00  162
 28  ω      1.00  65.00   0.50    0.45    --   72.34 -57.00 -60.00  128
 29  ω    113.00 139.00   0.50    0.45    --   72.34  77.00 -30.00   52
 30  ω    102.00 144.00   0.50    0.45    --   72.34  57.00 -73.52   84
 31  ω     50.00 112.00   0.50    0.45    --   72.34  74.00 -44.20  124
 32  ω     21.00 108.00   0.50    0.45    --   72.34-125.00 -60.00  174
 33  ω     49.00  75.00   0.50    0.45    --   72.34  77.00 -90.00   52
 34  ω     49.00  75.00   0.50    0.45    --   72.34  77.00 -60.00   52
 35  ω     98.00 135.00   0.50    0.45    --   72.34  77.00  90.00   74
 36  ω    102.00 129.00   0.50    0.45    --   72.34  77.00  60.00   54
 37  ω     91.00 145.00   0.50    0.45    --   72.34  77.00 -90.00  108
 38  ω     56.00  87.00   0.50    0.45    --   72.34  57.00 -73.52   62
 39  ω     96.00 144.00   0.50    0.45    --   72.34  77.00-120.00   96
 40  ω     49.00  77.00   0.50    0.45    --   72.34  77.00-180.00   56
 41  ω     96.00 143.00   0.50    0.45    --   72.34  77.00-180.00   94
 42  ω     49.00  79.00   0.50    0.45    --   72.34  77.00  60.00   60
 43  ω    -98.00 -58.00   0.50    0.45    --  -75.46 -62.00 144.53   80
 44  ω    -64.00  -2.00   0.50    0.45    --  -75.46  57.00-180.00  124
 45  ω    -78.00 -52.00   0.50    0.45    --  -75.46 -77.00 -63.87   52
 46  ω    -81.00 -54.00   0.50    0.45    --  -75.46 -70.00-145.55   54
 47  ω   -146.00 -60.00   0.50    0.45    --  -75.46 -46.00-170.84  172
 48  ω    -95.00 -52.00   0.50    0.45    --  -75.46 -77.00  23.43   86
 49  ω    -80.00 -53.00   0.50    0.45    --  -75.46 -77.00-150.00   54
 50  ω   -146.00 -60.00   0.50    0.45    --  -75.46 -60.00  51.82  172
 51  ω   -128.00 -50.00   0.50    0.45    --  -75.46 -80.00 125.41  156
 52  ω   -106.00 -26.00   0.50    0.45    --  -75.46 125.00-180.00  160
 53  ω    -29.00  -2.00   0.50    0.45    --  -75.46  38.00-180.00   54
 54  ω    -86.00 -52.00   0.50    0.45    --  -75.46 -77.00 -90.00   68
 55  ω   -145.00 -59.00   0.50    0.45    --  -75.46 -57.00  30.00  172
 56  ω    -76.00 -50.00   0.50    0.45    --  -75.46 -81.00-159.64   52
 57  ω    -77.00 -52.00   0.50    0.45    --  -75.46 -77.00 150.00   50
 58  ω    -95.00 -56.00   0.50    0.45    --  -75.46 -65.00-161.06   78
 59  ω    -76.00 -51.00   0.50    0.45    --  -75.46 -79.00-100.33   50
 60  ω   -136.00-110.00   0.50    0.45    --  -75.46 -79.00-100.33   52
 61  ω    -81.00 -52.00   0.50    0.45    --  -75.46 -77.00  90.00   58
 62  ω    -78.00 -53.00   0.50    0.45    --  -75.46 -73.00 176.50   50
 63  ω   -134.00-107.00   0.50    0.45    --  -75.46 -73.00 176.50   54
 64  ω    -82.00 -55.00   0.50    0.45    --  -75.46 -68.00 125.73   54
 65  ω    -77.00 -52.00   0.50    0.45    --  -75.46 -77.00-122.20   50
 66  ω   -148.00-122.00   0.50    0.45    --  -75.46 -77.00-122.20   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0505860000
_diffrn_orient_matrix_UB_12      0.0357569000
_diffrn_orient_matrix_UB_13      0.0400604000
_diffrn_orient_matrix_UB_21      0.0460510000
_diffrn_orient_matrix_UB_22      -0.0321833000
_diffrn_orient_matrix_UB_23      -0.0233213000
_diffrn_orient_matrix_UB_31      -0.0279349000
_diffrn_orient_matrix_UB_32      0.0116885000
_diffrn_orient_matrix_UB_33      -0.1872119000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3346
_reflns_number_total             3931
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46c (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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3931
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0599
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0718P)²+5.0632P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1692
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C8-C10A
 1.3 with sigma of 0.01
 H9A-C17
 1.7 with sigma of 0.01
 H9B-C17
 1.61 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C10A) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: H7A(0.5) H7B(0.5) H7C(0.5) H8AA(0.8) H8AB(0.8) H8BC(0.2) H8BD(0.2)
 C10(0.8) H10A(0.8) H10B(0.8) H10C(0.8) C13A(0.18) H13A(0.18) H13B(0.18)
 H13C(0.18) C12(0.8) H12A(0.8) H12B(0.8) H12C(0.8) C13(0.82) H13D(0.82)
 H13E(0.82) H13F(0.82) C14(0.58) H14A(0.58) H14B(0.58) H14C(0.58) C14A(0.42)
 H14D(0.42) H14E(0.42) H14F(0.42) C12A(0.2) H12D(0.2) H12E(0.2) H12F(0.2)
 C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C10A(0.2) H10D(0.2) H10E(0.2) H10F(0.2)
 C19(0.325) H19A(0.325) H19B(0.325) H19C(0.325) C19A(0.175) H19D(0.175)
 H19E(0.175) H19F(0.175) H9A(0.5) H9B(0.5)
5.a Riding coordinates:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C19(H19A,H19B,H19C), C19A(H19D,H19E,H19F)
5.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C8(H8AA,H8AB), C8(H8BC,H8BD)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C13A(H13A,H13B,H13C), C12(H12A,H12B,
 H12C), C13(H13D,H13E,H13F), C14(H14A,H14B,H14C), C14A(H14D,H14E,H14F),
 C12A(H12D,H12E,H12F), C17(H17A,H17B,H17C), C10A(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al2 Al 0.35020(5) 0.36162(4) 0.35665(12) 0.0649(3) Uani 1 1 d . . . . .
Al3 Al 0.25722(5) 0.44711(4) 0.27315(12) 0.0663(3) Uani 1 1 d . . . . .
Al1 Al 0.500000 0.32873(5) 0.500000 0.0660(3) Uani 1 2 d S T P D .
O1 O 0.56402(11) 0.37496(8) 0.6732(3) 0.0609(5) Uani 1 1 d . . . . .
O2 O 0.29980(14) 0.500000 0.2025(4) 0.0605(7) Uani 1 2 d S T P . .
O3 O 0.34444(10) 0.42226(8) 0.4688(2) 0.0604(5) Uani 1 1 d . . . . .
O4 O 0.28362(11) 0.39772(8) 0.1473(3) 0.0658(5) Uani 1 1 d . . . . .
O5 O 0.24079(15) 0.500000 0.4077(4) 0.0691(8) Uani 1 2 d S T P . .
O6 O 0.33541(13) 0.30366(9) 0.2022(3) 0.0728(6) Uani 1 1 d . . . . .
O7 O 0.16604(12) 0.45868(11) 0.0521(3) 0.0795(7) Uani 1 1 d . . . . .
O8 O 0.42382(12) 0.33214(8) 0.5758(3) 0.0681(5) Uani 1 1 d . . . . .
O9 O 0.27417(14) 0.33558(10) 0.4163(3) 0.0789(7) Uani 1 1 d . . . . .
O10 O 0.45182(13) 0.27674(9) 0.3180(3) 0.0743(6) Uani 1 1 d . . . . .
O11 O 0.20176(12) 0.40245(12) 0.3533(3) 0.0798(7) Uani 1 1 d . . . . .
C1 C 0.1375(3) 0.500000 -0.0143(7) 0.0831(15) Uani 1 2 d S T P . .
C2 C 0.2180(2) 0.35817(18) 0.4068(5) 0.0808(11) Uani 1 1 d . . . . .
C3 C 0.3840(2) 0.27391(13) 0.2054(4) 0.0706(8) Uani 1 1 d . . . . .
C4 C 0.3579(2) 0.23182(14) 0.0642(5) 0.0813(10) Uani 1 1 d . . . . .
H4A H 0.317253 0.215570 0.077138 0.098 Uiso 1 1 calc R . . . .
H4B H 0.338746 0.245380 -0.064882 0.098 Uiso 1 1 calc R . . . .
C5 C 0.4143(2) 0.19387(16) 0.0846(6) 0.0913(11) Uani 1 1 d . . . . .
H5A H 0.391146 0.166839 -0.001212 0.137 Uiso 1 1 d R . . . .
H5B H 0.436716 0.181989 0.214848 0.137 Uiso 1 1 d R . . . .
H5C H 0.451466 0.208219 0.053458 0.137 Uiso 1 1 d R . . . .
C6 C 0.2525(3) 0.38761(17) -0.0517(5) 0.0974(13) Uani 1 1 d . . . . .
H6A H 0.281324 0.362852 -0.077058 0.146 Uiso 1 1 d R . . . .
H6B H 0.252124 0.417312 -0.120398 0.146 Uiso 1 1 d R . . . .
H6C H 0.202864 0.375902 -0.093458 0.146 Uiso 1 1 d R . . . .
C7 C 0.1916(4) 0.500000 0.4985(9) 0.0986(18) Uani 1 2 d S T P . .
H7A H 0.142247 0.506595 0.403909 0.148 Uiso 0.5 1 calc GR . . . .
H7B H 0.206578 0.525112 0.596106 0.148 Uiso 0.5 1 calc GR . . . .
H7C H 0.193197 0.468293 0.556127 0.148 Uiso 0.5 1 calc GR . . . .
C8 C 0.1659(3) 0.3305(2) 0.4607(6) 0.1034(15) Uani 1 1 d D U . . .
H8AA H 0.151148 0.301023 0.381232 0.124 Uiso 0.8 1 calc R . . A 1
H8AB H 0.193326 0.319552 0.592701 0.124 Uiso 0.8 1 calc R . . A 1
H8BC H 0.163131 0.348350 0.566472 0.124 Uiso 0.2 1 calc R . . B 2
H8BD H 0.117621 0.333053 0.352491 0.124 Uiso 0.2 1 calc R . . B 2
C9 C 0.0640(3) 0.500000 -0.1892(10) 0.112(2) Uani 1 2 d S T P . .
C10 C 0.1012(3) 0.3534(3) 0.4476(7) 0.108(2) Uani 0.8 1 d . . . C 1
H10A H 0.114033 0.380356 0.537524 0.163 Uiso 0.8 1 calc GR . . C 1
H10B H 0.071930 0.329861 0.477009 0.163 Uiso 0.8 1 calc GR . . C 1
H10C H 0.073566 0.365817 0.319388 0.163 Uiso 0.8 1 calc GR . . C 1
C13A C 0.422(2) 0.3279(10) 0.743(4) 0.085(8) Uani 0.18 1 d . . . D 1
H13A H 0.371878 0.332859 0.726177 0.127 Uiso 0.18 1 calc GR . . D 1
H13B H 0.453182 0.352361 0.830023 0.127 Uiso 0.18 1 calc GR . . D 1
H13C H 0.438011 0.295545 0.794457 0.127 Uiso 0.18 1 calc GR . . D 1
C12 C 0.3648(3) 0.4295(2) 0.6720(7) 0.0983(16) Uani 0.8 1 d . . . E 1
H12A H 0.375490 0.398119 0.736409 0.148 Uiso 0.8 1 calc GR . . E 1
H12B H 0.324674 0.444960 0.687388 0.148 Uiso 0.8 1 calc GR . . E 1
H12C H 0.407645 0.450304 0.726811 0.148 Uiso 0.8 1 calc GR . . E 1
C13 C 0.4165(5) 0.3018(3) 0.7193(10) 0.0941(19) Uani 0.82 1 d . . . D 2
H13D H 0.447395 0.314579 0.844920 0.141 Uiso 0.82 1 calc GR . . D 2
H13E H 0.431260 0.268560 0.709001 0.141 Uiso 0.82 1 calc GR . . D 2
H13F H 0.366050 0.301873 0.700010 0.141 Uiso 0.82 1 calc GR . . D 2
C14 C 0.5629(4) 0.3863(3) 0.8589(9) 0.094(2) Uani 0.58 1 d . . . F 1
H14A H 0.579086 0.357864 0.941343 0.141 Uiso 0.58 1 calc GR . . F 1
H14B H 0.513632 0.394800 0.837628 0.141 Uiso 0.58 1 calc GR . . F 1
H14C H 0.595331 0.413574 0.918663 0.141 Uiso 0.58 1 calc GR . . F 1
C14A C 0.5458(5) 0.4206(4) 0.7331(15) 0.089(3) Uani 0.42 1 d . . . F 2
H14D H 0.590252 0.438503 0.809039 0.134 Uiso 0.42 1 calc GR . . F 2
H14E H 0.519312 0.414383 0.808711 0.134 Uiso 0.42 1 calc GR . . F 2
H14F H 0.515595 0.439825 0.621970 0.134 Uiso 0.42 1 calc GR . . F 2
C12A C 0.4044(10) 0.4480(9) 0.617(3) 0.090(6) Uani 0.2 1 d . . . E 2
H12D H 0.385386 0.470400 0.681142 0.134 Uiso 0.2 1 calc GR . . E 2
H12E H 0.431060 0.466289 0.560666 0.134 Uiso 0.2 1 calc GR . . E 2
H12F H 0.436800 0.424653 0.707993 0.134 Uiso 0.2 1 calc GR . . E 2
C17 C 0.0262(5) 0.5425(4) -0.2379(14) 0.109(3) Uani 0.5 1 d D . . . .
H17A H -0.018749 0.537655 -0.352330 0.163 Uiso 0.5 1 calc GR . . . .
H17B H 0.055467 0.567361 -0.261271 0.163 Uiso 0.5 1 calc GR . . . .
H17C H 0.014807 0.553061 -0.134881 0.163 Uiso 0.5 1 calc GR . . . .
C10A C 0.1755(14) 0.2849(5) 0.510(3) 0.104(7) Uani 0.2 1 d D U . C 2
H10D H 0.200897 0.268646 0.445059 0.156 Uiso 0.2 1 calc GR . . C 2
H10E H 0.128405 0.269353 0.474039 0.156 Uiso 0.2 1 calc GR . . C 2
H10F H 0.204255 0.282349 0.646325 0.156 Uiso 0.2 1 calc GR . . C 2
C19 C 0.3686(5) 0.500000 0.1932(15) 0.099(3) Uani 0.65 2 d S T P G 1
H19A H 0.399608 0.474710 0.276524 0.149 Uiso 0.325 1 d R . . G 1
H19B H 0.391898 0.531620 0.233864 0.149 Uiso 0.325 1 d R . . G 1
H19C H 0.361088 0.493670 0.063434 0.149 Uiso 0.325 1 d R . . G 1
C19A C 0.3112(12) 0.500000 0.021(2) 0.107(6) Uani 0.35 2 d S T P G 2
H19D H 0.357673 0.484650 0.047871 0.161 Uiso 0.175 1 d R . . G 2
H19E H 0.311473 0.533420 -0.020809 0.161 Uiso 0.175 1 d R . . G 2
H19F H 0.272233 0.481930 -0.079139 0.161 Uiso 0.175 1 d R . . G 2
H9A H 0.056(10) 0.491(5) -0.31(2) 0.32(10) Uiso 0.5 1 d D . . . .
H9B H 0.010(8) 0.4852(14) -0.22(2) 0.21(7) Uiso 0.5 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al2 Al3 2.8662(14) . ?
Al2 Al1 2.8638(11) . ?
Al2 O1 1.872(2) 2_656 ?
Al2 O3 1.881(2) . ?
Al2 O4 1.865(2) . ?
Al2 O6 1.912(2) . ?
Al2 O8 1.874(2) . ?
Al2 O9 1.912(3) . ?
Al3 Al3 2.861(2) 6_565 ?
Al3 O2 1.866(2) . ?
Al3 O3 1.873(2) . ?
Al3 O4 1.858(2) . ?
Al3 O5 1.878(2) . ?
Al3 O7 1.912(2) . ?
Al3 O11 1.919(3) . ?
Al1 O1 1.875(2) 2_656 ?
Al1 O1 1.875(2) . ?
Al1 O8 1.863(2) 2_656 ?
Al1 O8 1.863(2) . ?
Al1 O10 1.925(2) . ?
Al1 O10 1.925(2) 2_656 ?
O1 C14 1.473(7) . ?
O1 C14A 1.421(9) . ?
O2 C19 1.416(9) . ?
O2 C19A 1.514(15) . ?
O3 C12 1.451(5) . ?
O3 C12A 1.431(16) . ?
O4 C6 1.410(4) . ?
O5 C7 1.438(6) . ?
O6 C3 1.258(4) . ?
O7 C1 1.259(3) . ?
O8 C13A 1.31(3) . ?
O8 C13 1.435(7) . ?
O9 C2 1.258(5) . ?
O10 C3 1.262(4) . ?
O11 C2 1.263(5) . ?
C1 C9 1.508(7) . ?
C2 C8 1.486(5) . ?
C3 C4 1.504(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.487(6) . ?
C5 H5A 0.9604 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9599 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9604 . ?
C6 H6C 0.9595 . ?
C7 H7A 0.9600 . ?
C7 H7A 0.96(3) 6_565 ?
C7 H7B 0.96(8) 6_565 ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 H7C 0.96(5) 6_565 ?
C8 H8AA 0.9700 . ?
C8 H8AB 0.9700 . ?
C8 H8BC 0.9700 . ?
C8 H8BD 0.9700 . ?
C8 C10 1.405(7) . ?
C8 C10A 1.281(10) . ?
C9 C17 1.340(11) 6_565 ?
C9 C17 1.340(11) . ?
C9 H9A 0.91(14) . ?
C9 H9A 0.91(14) 6_565 ?
C9 H9B 1.09(12) 6_565 ?
C9 H9B 1.09(12) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13D 0.9600 . ?
C13 H13E 0.9600 . ?
C13 H13F 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 H9A 1.3(2) 6_565 ?
C17 H9B 0.87(10) 6_565 ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9600 . ?
C19 H19A 0.9601 . ?
C19 H19A 0.9601 6_565 ?
C19 H19B 0.9601 . ?
C19 H19B 0.9600 6_565 ?
C19 H19C 0.9601 6_565 ?
C19 H19C 0.9600 . ?
C19 H19D 1.123(16) 6_565 ?
C19A H19D 0.9600 . ?
C19A H19D 0.9600 6_565 ?
C19A H19E 0.9600 . ?
C19A H19E 0.9599 6_565 ?
C19A H19F 0.9600 6_565 ?
C19A H19F 0.9600 . ?

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
Al1 Al2 Al3 144.30(5) . . ?
O1 Al2 Al3 111.29(8) 2_656 . ?
O1 Al2 Al1 40.18(7) 2_656 . ?
O1 Al2 O3 97.59(10) 2_656 . ?
O1 Al2 O6 89.11(10) 2_656 . ?
O1 Al2 O8 77.46(9) 2_656 . ?
O1 Al2 O9 167.55(12) 2_656 . ?
O3 Al2 Al3 40.13(6) . . ?
O3 Al2 Al1 110.95(7) . . ?
O3 Al2 O6 167.72(11) . . ?
O3 Al2 O9 89.76(11) . . ?
O4 Al2 Al3 39.58(7) . . ?
O4 Al2 Al1 137.51(8) . . ?
O4 Al2 O1 98.46(9) . 2_656 ?
O4 Al2 O3 77.10(9) . . ?
O4 Al2 O6 91.78(10) . . ?
O4 Al2 O8 173.26(11) . . ?
O4 Al2 O9 92.97(11) . . ?
O6 Al2 Al3 127.68(8) . . ?
O6 Al2 Al1 80.75(8) . . ?
O8 Al2 Al3 136.83(8) . . ?
O8 Al2 Al1 39.85(7) . . ?
O8 Al2 O3 97.99(9) . . ?
O8 Al2 O6 93.51(11) . . ?
O8 Al2 O9 91.61(11) . . ?
O9 Al2 Al3 80.75(10) . . ?
O9 Al2 Al1 127.58(10) . . ?
O9 Al2 O6 85.58(11) . . ?
Al3 Al3 Al2 143.79(3) 6_565 . ?
O2 Al3 Al2 110.30(8) . . ?
O2 Al3 Al3 39.93(7) . 6_565 ?
O2 Al3 O3 97.00(10) . . ?
O2 Al3 O5 77.87(10) . . ?
O2 Al3 O7 89.92(12) . . ?
O2 Al3 O11 168.84(12) . . ?
O3 Al3 Al2 40.33(7) . . ?
O3 Al3 Al3 111.03(7) . 6_565 ?
O3 Al3 O5 98.99(11) . . ?
O3 Al3 O7 167.91(12) . . ?
O3 Al3 O11 89.26(10) . . ?
O4 Al3 Al2 39.73(7) . . ?
O4 Al3 Al3 135.97(7) . 6_565 ?
O4 Al3 O2 97.35(10) . . ?
O4 Al3 O3 77.43(9) . . ?
O4 Al3 O5 173.74(11) . . ?
O4 Al3 O7 91.90(10) . . ?
O4 Al3 O11 93.02(11) . . ?
O5 Al3 Al2 138.09(9) . . ?
O5 Al3 Al3 40.39(7) . 6_565 ?
O5 Al3 O7 92.13(12) . . ?
O5 Al3 O11 92.06(11) . . ?
O7 Al3 Al2 127.77(10) . . ?
O7 Al3 Al3 80.58(9) . 6_565 ?
O7 Al3 O11 85.59(11) . . ?
O11 Al3 Al2 80.41(10) . . ?
O11 Al3 Al3 129.02(9) . 6_565 ?
Al2 Al1 Al2 143.80(7) . 2_656 ?
O1 Al1 Al2 40.11(6) . 2_656 ?
O1 Al1 Al2 110.51(8) 2_656 2_656 ?
O1 Al1 Al2 110.51(8) . . ?
O1 Al1 Al2 40.11(6) 2_656 . ?
O1 Al1 O1 96.31(14) . 2_656 ?
O1 Al1 O10 89.71(9) . 2_656 ?
O1 Al1 O10 168.44(10) 2_656 2_656 ?
O1 Al1 O10 168.44(10) . . ?
O1 Al1 O10 89.71(9) 2_656 . ?
O8 Al1 Al2 40.13(6) . . ?
O8 Al1 Al2 137.22(7) . 2_656 ?
O8 Al1 Al2 137.22(7) 2_656 . ?
O8 Al1 Al2 40.13(6) 2_656 2_656 ?
O8 Al1 O1 98.50(9) . . ?
O8 Al1 O1 77.66(9) 2_656 . ?
O8 Al1 O1 98.50(9) 2_656 2_656 ?
O8 Al1 O1 77.66(9) . 2_656 ?
O8 Al1 O8 174.34(16) 2_656 . ?
O8 Al1 O10 91.73(10) . 2_656 ?
O8 Al1 O10 92.41(10) . . ?
O8 Al1 O10 92.41(10) 2_656 2_656 ?
O8 Al1 O10 91.73(10) 2_656 . ?
O10 Al1 Al2 80.37(7) 2_656 2_656 ?
O10 Al1 Al2 128.40(8) 2_656 . ?
O10 Al1 Al2 128.39(8) . 2_656 ?
O10 Al1 Al2 80.38(7) . . ?
O10 Al1 O10 86.14(14) 2_656 . ?
Al2 O1 Al1 99.71(10) 2_656 . ?
C14 O1 Al2 124.2(3) . 2_656 ?
C14 O1 Al1 122.4(3) . . ?
C14A O1 Al1 128.1(4) . . ?
Al3 O2 Al3 100.13(14) 6_565 . ?
C19 O2 Al3 126.65(15) . 6_565 ?
C19 O2 Al3 126.65(15) . . ?
C19A O2 Al3 122.9(4) . . ?
Al3 O3 Al2 99.54(9) . . ?
C12 O3 Al2 124.7(3) . . ?
C12 O3 Al3 123.2(3) . . ?
C12A O3 Al2 126.4(10) . . ?
C12A O3 Al3 129.7(10) . . ?
Al3 O4 Al2 100.69(9) . . ?
C6 O4 Al2 130.8(2) . . ?
C6 O4 Al3 127.9(2) . . ?
Al3 O5 Al3 99.21(14) 6_565 . ?
C7 O5 Al3 126.25(13) . 6_565 ?
C7 O5 Al3 126.25(13) . . ?
C3 O6 Al2 127.0(2) . . ?
C1 O7 Al3 126.8(3) . . ?
Al1 O8 Al2 100.03(10) . . ?
C13A O8 Al2 124.8(16) . . ?
C13A O8 Al1 133.3(16) . . ?
C13 O8 Al2 129.3(4) . . ?
C13 O8 Al1 125.9(4) . . ?
C2 O9 Al2 126.8(3) . . ?
C3 O10 Al1 126.7(2) . . ?
C2 O11 Al3 126.7(2) . . ?
O7 C1 O7 125.2(4) . 6_565 ?
O7 C1 C9 117.4(2) 6_565 . ?
O7 C1 C9 117.4(2) . . ?
O9 C2 O11 125.3(3) . . ?
O9 C2 C8 117.6(5) . . ?
O11 C2 C8 117.1(4) . . ?
O6 C3 O10 125.0(3) . . ?
O6 C3 C4 116.4(3) . . ?
O10 C3 C4 118.6(3) . . ?
C3 C4 H4A 108.3 . . ?
C3 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
C5 C4 C3 115.8(3) . . ?
C5 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
C4 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C4 C5 H5C 109.6 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O4 C6 H6A 109.5 . . ?
O4 C6 H6B 109.3 . . ?
O4 C6 H6C 109.6 . . ?
H6A C6 H6B 109.4 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O5 C7 H7A 109.5(7) . 6_565 ?
O5 C7 H7A 109.5 . . ?
O5 C7 H7B 109.5 . . ?
O5 C7 H7B 109.5(17) . 6_565 ?
O5 C7 H7C 109.5(10) . 6_565 ?
O5 C7 H7C 109.5 . . ?
H7A C7 H7A 21.4 . 6_565 ?
H7A C7 H7B 109.5 6_565 6_565 ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7B 126.6 . 6_565 ?
H7A C7 H7C 109.5 6_565 6_565 ?
H7A C7 H7C 90.1 . 6_565 ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7A 126.6 . 6_565 ?
H7B C7 H7B 90.1 . 6_565 ?
H7B C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 6_565 6_565 ?
H7B C7 H7C 21.4 . 6_565 ?
H7C C7 H7A 90.1 . 6_565 ?
H7C C7 H7B 21.4 . 6_565 ?
H7C C7 H7C 126.6 . 6_565 ?
C2 C8 H8AA 107.3 . . ?
C2 C8 H8AB 107.3 . . ?
C2 C8 H8BC 106.8 . . ?
C2 C8 H8BD 106.8 . . ?
H8AA C8 H8AB 106.9 . . ?
H8BC C8 H8BD 106.6 . . ?
C10 C8 C2 120.0(5) . . ?
C10 C8 H8AA 107.3 . . ?
C10 C8 H8AB 107.3 . . ?
C10A C8 C2 122.3(12) . . ?
C10A C8 H8BC 106.8 . . ?
C10A C8 H8BD 106.8 . . ?
C1 C9 H9A 126(10) . 6_565 ?
C1 C9 H9A 126(10) . . ?
C1 C9 H9B 133(7) . . ?
C1 C9 H9B 133(7) . 6_565 ?
C17 C9 C1 117.9(4) . . ?
C17 C9 C1 117.9(4) 6_565 . ?
C17 C9 C17 118.3(8) 6_565 . ?
C17 C9 H9A 70(10) . 6_565 ?
C17 C9 H9A 96(7) . . ?
C17 C9 H9A 70(10) 6_565 . ?
C17 C9 H9A 96(7) 6_565 6_565 ?
C17 C9 H9B 82(4) 6_565 6_565 ?
C17 C9 H9B 82(4) . . ?
C17 C9 H9B 40(5) 6_565 . ?
C17 C9 H9B 40(5) . 6_565 ?
H9A C9 H9A 31(10) . 6_565 ?
H9A C9 H9B 89(10) . . ?
H9A C9 H9B 89(10) 6_565 6_565 ?
H9A C9 H9B 101(10) . 6_565 ?
H9B C9 H9A 101(10) . 6_565 ?
H9B C9 H9B 43(9) . 6_565 ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O8 C13A H13A 109.5 . . ?
O8 C13A H13B 109.5 . . ?
O8 C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
O3 C12 H12A 109.5 . . ?
O3 C12 H12B 109.5 . . ?
O3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O8 C13 H13D 109.5 . . ?
O8 C13 H13E 109.5 . . ?
O8 C13 H13F 109.5 . . ?
H13D C13 H13E 109.5 . . ?
H13D C13 H13F 109.5 . . ?
H13E C13 H13F 109.5 . . ?
O1 C14 H14A 109.5 . . ?
O1 C14 H14B 109.5 . . ?
O1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O1 C14A H14D 109.5 . . ?
O1 C14A H14E 109.5 . . ?
O1 C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
O3 C12A H12D 109.5 . . ?
O3 C12A H12E 109.5 . . ?
O3 C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
C9 C17 H9A 40(5) . 6_565 ?
C9 C17 H9B 54(8) . 6_565 ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17A C17 H9A 86.3 . 6_565 ?
H17A C17 H9B 77.1 . 6_565 ?
H17B C17 H17C 109.5 . . ?
H17B C17 H9A 88.7 . 6_565 ?
H17B C17 H9B 163.7 . 6_565 ?
H17C C17 H9A 149.0 . 6_565 ?
H17C C17 H9B 81.0 . 6_565 ?
H9A C17 H9B 77(7) 6_565 6_565 ?
C8 C10A H10D 109.5 . . ?
C8 C10A H10E 109.5 . . ?
C8 C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
O2 C19 H19A 109.4(3) . 6_565 ?
O2 C19 H19A 109.4 . . ?
O2 C19 H19B 109.42(14) . 6_565 ?
O2 C19 H19B 109.4 . . ?
O2 C19 H19C 109.7 . . ?
O2 C19 H19C 109.7(4) . 6_565 ?
O2 C19 H19D 106.1(12) . 6_565 ?
H19A C19 H19A 90.9 . 6_565 ?
H19A C19 H19B 109.5 6_565 6_565 ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19B 20.5 . 6_565 ?
H19A C19 H19C 109.5 6_565 6_565 ?
H19A C19 H19C 126.0 . 6_565 ?
H19A C19 H19C 109.5 . . ?
H19A C19 H19D 101.1 6_565 6_565 ?
H19A C19 H19D 136.1 . 6_565 ?
H19B C19 H19A 20.5 . 6_565 ?
H19B C19 H19B 126.0 . 6_565 ?
H19B C19 H19C 109.5 . . ?
H19B C19 H19C 90.9 . 6_565 ?
H19B C19 H19C 109.5 6_565 6_565 ?
H19B C19 H19D 120.8 6_565 6_565 ?
H19B C19 H19D 81.6 . 6_565 ?
H19C C19 H19A 126.0 . 6_565 ?
H19C C19 H19B 90.9 . 6_565 ?
H19C C19 H19C 20.6 . 6_565 ?
H19C C19 H19D 32.1 . 6_565 ?
H19C C19 H19D 11.7 6_565 6_565 ?
O2 C19A H19C 104.2(15) . 6_565 ?
O2 C19A H19D 108.8 . . ?
O2 C19A H19D 108.8(8) . 6_565 ?
O2 C19A H19E 109.5 . . ?
O2 C19A H19E 109.52(4) . 6_565 ?
O2 C19A H19F 110.1 . . ?
O2 C19A H19F 110.1(7) . 6_565 ?
H19C C19A H19D 16.2 6_565 6_565 ?
H19C C19A H19E 97.4 6_565 6_565 ?
H19C C19A H19F 124.9 6_565 6_565 ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al2 Al3 O2 Al3 -153.94(7) . . . 6_565 ?
Al2 Al3 O2 C19 -1.2(5) . . . . ?
Al2 Al3 O2 C19A 65.6(9) . . . . ?
Al2 Al3 O3 C12 -143.2(4) . . . . ?
Al2 Al3 O3 C12A 157.0(10) . . . . ?
Al2 Al3 O4 C6 172.0(4) . . . . ?
Al2 Al3 O5 Al3 123.67(9) . . . 6_565 ?
Al2 Al3 O5 C7 -86.8(4) . . . . ?
Al2 Al1 O1 Al2 -153.29(6) . . . 2_656 ?
Al2 Al1 O1 C14 -141.7(4) 2_656 . . . ?
Al2 Al1 O1 C14 65.0(4) . . . . ?
Al2 Al1 O1 C14A 0.0(6) . . . . ?
Al2 Al1 O1 C14A 153.2(6) 2_656 . . . ?
Al2 Al1 O8 Al2 124.16(11) 2_656 . . . ?
Al2 Al1 O8 C13A -40.3(16) 2_656 . . . ?
Al2 Al1 O8 C13A -164.4(16) . . . . ?
Al2 Al1 O8 C13 157.1(4) . . . . ?
Al2 Al1 O8 C13 -78.7(4) 2_656 . . . ?
Al2 O6 C3 O10 2.4(5) . . . . ?
Al2 O6 C3 C4 -178.3(2) . . . . ?
Al2 O9 C2 O11 0.9(5) . . . . ?
Al2 O9 C2 C8 -179.9(2) . . . . ?
Al3 Al2 O3 C12 142.4(4) . . . . ?
Al3 Al2 O3 C12A -158.0(10) . . . . ?
Al3 Al2 O4 C6 -171.7(4) . . . . ?
Al3 Al2 O8 Al1 -125.11(10) . . . . ?
Al3 Al2 O8 C13A 41.1(14) . . . . ?
Al3 Al2 O8 C13 78.9(4) . . . . ?
Al3 Al3 O2 C19 152.7(6) 6_565 . . . ?
Al3 Al3 O2 C19A -140.5(9) 6_565 . . . ?
Al3 Al3 O3 Al2 -151.98(6) 6_565 . . . ?
Al3 Al3 O3 C12 64.8(4) 6_565 . . . ?
Al3 Al3 O3 C12A 5.0(10) 6_565 . . . ?
Al3 Al3 O4 Al2 124.86(8) 6_565 . . . ?
Al3 Al3 O4 C6 -63.1(3) 6_565 . . . ?
Al3 Al3 O5 C7 149.5(4) 6_565 . . . ?
Al3 O7 C1 O7 2.2(8) . . . 6_565 ?
Al3 O7 C1 C9 -178.8(4) . . . . ?
Al3 O11 C2 O9 -0.2(5) . . . . ?
Al3 O11 C2 C8 -179.4(2) . . . . ?
Al1 Al2 O3 Al3 153.49(6) . . . . ?
Al1 Al2 O3 C12 -64.1(3) . . . . ?
Al1 Al2 O3 C12A -4.5(10) . . . . ?
Al1 Al2 O4 Al3 -124.49(10) . . . . ?
Al1 Al2 O4 C6 63.8(4) . . . . ?
Al1 Al2 O8 C13A 166.2(14) . . . . ?
Al1 Al2 O8 C13 -156.0(5) . . . . ?
Al1 O10 C3 O6 -4.7(5) . . . . ?
Al1 O10 C3 C4 176.0(2) . . . . ?
O1 Al2 O3 Al3 114.23(10) 2_656 . . . ?
O1 Al2 O3 C12 -103.4(3) 2_656 . . . ?
O1 Al2 O3 C12A -43.8(10) 2_656 . . . ?
O1 Al2 O4 Al3 -113.35(10) 2_656 . . . ?
O1 Al2 O4 C6 75.0(3) 2_656 . . . ?
O1 Al2 O8 Al1 -17.25(10) 2_656 . . . ?
O1 Al2 O8 C13A 149.0(14) 2_656 . . . ?
O1 Al2 O8 C13 -173.2(4) 2_656 . . . ?
O1 Al1 O1 Al2 -114.57(11) 2_656 . . 2_656 ?
O1 Al1 O1 C14 103.8(4) 2_656 . . . ?
O1 Al1 O1 C14A 38.7(6) 2_656 . . . ?
O1 Al1 O8 Al2 17.21(10) 2_656 . . . ?
O1 Al1 O8 Al2 111.86(10) . . . . ?
O1 Al1 O8 C13A -52.6(16) . . . . ?
O1 Al1 O8 C13A -147.2(16) 2_656 . . . ?
O1 Al1 O8 C13 -91.0(4) . . . . ?
O1 Al1 O8 C13 174.3(4) 2_656 . . . ?
O2 Al3 O3 Al2 -113.28(10) . . . . ?
O2 Al3 O3 C12 103.5(4) . . . . ?
O2 Al3 O3 C12A 43.7(10) . . . . ?
O2 Al3 O4 Al2 113.08(11) . . . . ?
O2 Al3 O4 C6 -74.9(3) . . . . ?
O2 Al3 O5 Al3 16.71(12) . . . 6_565 ?
O2 Al3 O5 C7 166.2(4) . . . . ?
O3 Al2 O4 Al3 -17.45(9) . . . . ?
O3 Al2 O4 C6 170.9(3) . . . . ?
O3 Al2 O8 Al1 -113.30(11) . . . . ?
O3 Al2 O8 C13A 52.9(14) . . . . ?
O3 Al2 O8 C13 90.7(4) . . . . ?
O3 Al3 O2 Al3 -114.61(11) . . . 6_565 ?
O3 Al3 O2 C19 38.1(5) . . . . ?
O3 Al3 O2 C19A 104.9(9) . . . . ?
O3 Al3 O4 Al2 17.50(10) . . . . ?
O3 Al3 O4 C6 -170.5(3) . . . . ?
O3 Al3 O5 Al3 112.01(12) . . . 6_565 ?
O3 Al3 O5 C7 -98.5(4) . . . . ?
O4 Al2 O3 Al3 17.24(9) . . . . ?
O4 Al2 O3 C12 159.7(3) . . . . ?
O4 Al2 O3 C12A -140.8(10) . . . . ?
O4 Al3 O2 Al3 167.23(10) . . . 6_565 ?
O4 Al3 O2 C19 -40.1(5) . . . . ?
O4 Al3 O2 C19A 26.8(9) . . . . ?
O4 Al3 O3 Al2 -17.28(9) . . . . ?
O4 Al3 O3 C12 -160.5(4) . . . . ?
O4 Al3 O3 C12A 139.7(10) . . . . ?
O5 Al3 O2 Al3 -16.87(12) . . . 6_565 ?
O5 Al3 O2 C19 135.8(5) . . . . ?
O5 Al3 O2 C19A -157.4(9) . . . . ?
O5 Al3 O3 Al2 167.95(10) . . . . ?
O5 Al3 O3 C12 24.8(4) . . . . ?
O5 Al3 O3 C12A -35.1(10) . . . . ?
O6 Al2 O3 Al3 -8.3(5) . . . . ?
O6 Al2 O3 C12 134.1(5) . . . . ?
O6 Al2 O3 C12A -166.3(11) . . . . ?
O6 Al2 O4 Al3 157.29(11) . . . . ?
O6 Al2 O4 C6 -14.4(3) . . . . ?
O6 Al2 O8 Al1 71.05(12) . . . . ?
O6 Al2 O8 C13A -122.7(14) . . . . ?
O6 Al2 O8 C13 -84.9(4) . . . . ?
O6 C3 C4 C5 -173.3(3) . . . . ?
O7 Al3 O2 Al3 75.33(13) . . . 6_565 ?
O7 Al3 O2 C19 -132.0(5) . . . . ?
O7 Al3 O2 C19A -65.2(9) . . . . ?
O7 Al3 O3 Al2 11.3(5) . . . . ?
O7 Al3 O3 C12 -131.9(6) . . . . ?
O7 Al3 O3 C12A 168.2(11) . . . . ?
O7 Al3 O4 Al2 -156.76(12) . . . . ?
O7 Al3 O4 C6 15.3(3) . . . . ?
O7 Al3 O5 Al3 -72.75(13) . . . 6_565 ?
O7 Al3 O5 C7 76.8(4) . . . . ?
O7 C1 C9 C17 -14.2(11) 6_565 . . . ?
O7 C1 C9 C17 166.7(7) . . . . ?
O7 C1 C9 C17 14.2(11) . . . 6_565 ?
O7 C1 C9 C17 -166.7(7) 6_565 . . 6_565 ?
O8 Al2 O3 Al3 -167.45(10) . . . . ?
O8 Al2 O3 C12 -25.0(3) . . . . ?
O8 Al2 O3 C12A 34.5(10) . . . . ?
O8 Al1 O1 Al2 167.02(10) . . . 2_656 ?
O8 Al1 O1 Al2 -17.21(10) 2_656 . . 2_656 ?
O8 Al1 O1 C14 -158.9(4) 2_656 . . . ?
O8 Al1 O1 C14 25.3(4) . . . . ?
O8 Al1 O1 C14A 136.0(6) 2_656 . . . ?
O8 Al1 O1 C14A -39.7(6) . . . . ?
O9 Al2 O3 Al3 -75.85(11) . . . . ?
O9 Al2 O3 C12 66.6(3) . . . . ?
O9 Al2 O3 C12A 126.1(10) . . . . ?
O9 Al2 O4 Al3 71.63(12) . . . . ?
O9 Al2 O4 C6 -100.1(3) . . . . ?
O9 Al2 O8 Al1 156.72(12) . . . . ?
O9 Al2 O8 C13A -37.0(14) . . . . ?
O9 Al2 O8 C13 0.7(4) . . . . ?
O9 C2 C8 C10 -178.2(4) . . . . ?
O9 C2 C8 C10A -2.1(14) . . . . ?
O10 Al1 O1 Al2 6.5(6) . . . 2_656 ?
O10 Al1 O1 Al2 75.31(10) 2_656 . . 2_656 ?
O10 Al1 O1 C14 -135.2(6) . . . . ?
O10 Al1 O1 C14 -66.4(4) 2_656 . . . ?
O10 Al1 O1 C14A 159.7(7) . . . . ?
O10 Al1 O1 C14A -131.4(6) 2_656 . . . ?
O10 Al1 O8 Al2 -71.97(11) . . . . ?
O10 Al1 O8 Al2 -158.17(11) 2_656 . . . ?
O10 Al1 O8 C13A 37.4(16) 2_656 . . . ?
O10 Al1 O8 C13A 123.6(16) . . . . ?
O10 Al1 O8 C13 -1.0(4) 2_656 . . . ?
O10 Al1 O8 C13 85.2(4) . . . . ?
O10 C3 C4 C5 6.1(5) . . . . ?
O11 Al3 O2 Al3 9.1(6) . . . 6_565 ?
O11 Al3 O2 C19 161.9(7) . . . . ?
O11 Al3 O2 C19A -131.3(10) . . . . ?
O11 Al3 O3 Al2 75.98(11) . . . . ?
O11 Al3 O3 C12 -67.2(4) . . . . ?
O11 Al3 O3 C12A -127.1(10) . . . . ?
O11 Al3 O4 Al2 -71.07(11) . . . . ?
O11 Al3 O4 C6 101.0(3) . . . . ?
O11 Al3 O5 Al3 -158.42(12) . . . 6_565 ?
O11 Al3 O5 C7 -8.9(4) . . . . ?
O11 C2 C8 C10 1.1(5) . . . . ?
O11 C2 C8 C10A 177.1(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.880
_oxdiff_exptl_absorpt_empirical_full_min 0.664
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AlOC-33-B
_database_code_depnum_ccdc_archive 'CCDC 2039814'
loop_
_audit_author_name
_audit_author_address
'geng '
;Fjirsm
China
;
_audit_update_record             
;
2021-01-18 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;
_audit_creation_date             2021-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H90 Al10 O40'
_chemical_formula_sum            'C40 H90 Al10 O40'
_chemical_formula_weight         1480.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0140 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   8.65470(10)
_cell_length_b                   44.2025(6)
_cell_length_c                   28.0556(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.3220(10)
_cell_angle_gamma                90
_cell_volume                     10246.2(2)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    24490
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      60.5890
_cell_measurement_theta_min      2.2410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13259
_reflns_number_total             15112
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46c (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)'
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0586
_refine_ls_restrained_S_all      1.150
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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_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) . . . . ?

_platon_squeeze_details          ?
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 ' '

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

data_AlOC-36
_database_code_depnum_ccdc_archive 'CCDC 2039811'
loop_
_audit_author_name
_audit_author_address
'geng '
;Fjirsm
China
;
_audit_update_record             
;
2021-01-20 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;
_audit_creation_date             2021-01-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H76 Al10 F2 O48'
_chemical_formula_sum            'C48 H76 Al10 F2 O48'
_chemical_formula_weight         1728.88
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   15.5300(4)
_cell_length_b                   17.7065(4)
_cell_length_c                   16.3216(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4488.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      76.3970
_cell_measurement_theta_min      2.6550
_shelx_estimated_absorpt_T_max   0.834
_shelx_estimated_absorpt_T_min   0.834
_exptl_absorpt_coefficient_mu    1.878
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39043
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.888
_diffrn_reflns_theta_min         2.707
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.795
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                8333
_reflns_number_total             9382
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_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)'
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 3418 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         9382
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0476P)²+1.0579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0970
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C010(H01A,H01B), C019(H01F,H01G), C01A(H01H,H01I), C01C(H01J,H01K)
2.b Idealised Me refined as rotating group:
 C018(H01C,H01D,H01E), C01E(H01L,H01M,H01N), C01H(H01O,H01P,H01Q), C01I(H01R,
 H01S,H01T), C01J(H01U,H01V,H01W), C01K(H01X,H01Y,H), C01L(H01Z,HA,HB),
 C01N(H01,HC,HD), C01O(H0AA,HE,HF), C01Q(H1AA,HG,HH)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al01 Al 0.21730(7) 0.39515(5) 0.41280(7) 0.0201(2) Uani 1 1 d . . . . .
Al02 Al 0.44805(7) 0.41790(5) 0.71507(7) 0.0201(2) Uani 1 1 d . . . . .
Al03 Al 0.32103(7) 0.33822(5) 0.57795(7) 0.0203(2) Uani 1 1 d . . . . .
Al04 Al 0.24237(7) 0.48965(6) 0.24291(7) 0.0211(2) Uani 1 1 d . . . . .
Al05 Al 0.39435(7) 0.51360(7) 0.10540(7) 0.0256(2) Uani 1 1 d . . . . .
F006 F 0.500000 0.500000 0.66814(17) 0.0192(5) Uani 1 2 d S T P . .
F007 F 0.500000 0.500000 0.15342(18) 0.0229(6) Uani 1 2 d S T P . .
O008 O 0.33657(17) 0.27149(13) 0.66687(16) 0.0233(5) Uani 1 1 d . . . . .
O009 O 0.29980(15) 0.40909(12) 0.49387(16) 0.0207(5) Uani 1 1 d . . . . .
O00A O 0.28698(16) 0.43834(13) 0.33326(16) 0.0216(5) Uani 1 1 d . . . . .
O00B O 0.14636(17) 0.52829(13) 0.30121(16) 0.0250(5) Uani 1 1 d . . . . .
O00C O 0.20453(17) 0.35034(13) 0.61557(16) 0.0244(5) Uani 1 1 d . . . . .
O00D O 0.29195(17) 0.25254(12) 0.51520(16) 0.0236(5) Uani 1 1 d . . . . .
O00E O 0.13144(17) 0.36659(14) 0.33549(16) 0.0244(5) Uani 1 1 d . . . . .
O00F O 0.43419(16) 0.32301(13) 0.53720(16) 0.0231(5) Uani 1 1 d . . . . .
O00G O 0.13806(17) 0.35906(13) 0.49360(16) 0.0232(5) Uani 1 1 d . . . . .
O00H O 0.38428(16) 0.48166(13) 0.78557(16) 0.0235(5) Uani 1 1 d . . . . .
O00I O 0.35689(16) 0.42155(13) 0.64102(15) 0.0214(5) Uani 1 1 d . . . . .
O00J O 0.33911(17) 0.45604(14) 0.18529(16) 0.0237(5) Uani 1 1 d . . . . .
O00K O 0.26216(17) 0.29695(13) 0.39019(16) 0.0238(5) Uani 1 1 d . . . . .
O00L O 0.40067(17) 0.33465(13) 0.76855(16) 0.0256(5) Uani 1 1 d . . . . .
O00M O 0.51635(17) 0.35845(13) 0.64365(16) 0.0233(5) Uani 1 1 d . . . . .
O00N O 0.30052(17) 0.58005(13) 0.27643(16) 0.0243(5) Uani 1 1 d . . . . .
O00O O 0.45937(17) 0.58917(13) 0.79011(17) 0.0251(5) Uani 1 1 d . . . . .
O00P O 0.16305(16) 0.49030(13) 0.43078(15) 0.0229(5) Uani 1 1 d . . . . .
O00Q O 0.17775(17) 0.40220(14) 0.21112(17) 0.0270(5) Uani 1 1 d . . . . .
O00R O 0.19433(17) 0.53738(15) 0.15088(17) 0.0270(6) Uani 1 1 d . . . . .
O00S O 0.41127(18) 0.42671(17) 0.04129(17) 0.0330(6) Uani 1 1 d . . . . .
O00T O 0.38529(18) 0.60336(15) 0.16876(17) 0.0287(6) Uani 1 1 d . . . . .
O00U O 0.29090(18) 0.53299(17) 0.05000(18) 0.0343(6) Uani 1 1 d . . . . .
O00V O 0.55421(18) 0.42261(17) 0.02464(17) 0.0324(6) Uani 1 1 d . . . . .
C00X C 0.5065(2) 0.33399(18) 0.5716(2) 0.0230(7) Uani 1 1 d . . . . .
C00Y C 0.2844(2) 0.24510(19) 0.4380(2) 0.0234(7) Uani 1 1 d . . . . .
C010 C 0.3368(2) 0.48083(19) 0.5133(2) 0.0231(7) Uani 1 1 d . . . . .
H01A H 0.307072 0.520858 0.484121 0.028 Uiso 1 1 calc R . . . .
H01B H 0.397148 0.481946 0.498164 0.028 Uiso 1 1 calc R . . . .
C011 C 0.1317(2) 0.53365(19) 0.3774(2) 0.0224(7) Uani 1 1 d . . . . .
C012 C 0.1373(2) 0.35711(18) 0.5711(2) 0.0229(7) Uani 1 1 d . . . . .
C013 C 0.3938(2) 0.55044(19) 0.8065(2) 0.0224(7) Uani 1 1 d . . . . .
C014 C 0.3540(2) 0.61990(19) 0.2379(2) 0.0253(8) Uani 1 1 d . . . . .
C015 C 0.1347(3) 0.3601(2) 0.2587(2) 0.0288(8) Uani 1 1 d . . . . .
C016 C 0.4791(3) 0.3964(2) 0.0137(2) 0.0303(8) Uani 1 1 d . . . . .
C018 C 0.3225(3) 0.5859(2) 0.8533(2) 0.0275(8) Uani 1 1 d . . . . .
H01C H 0.269372 0.579286 0.824060 0.041 Uiso 1 1 calc GR . . . .
H01D H 0.333863 0.638888 0.859826 0.041 Uiso 1 1 calc GR . . . .
H01E H 0.318122 0.562590 0.906193 0.041 Uiso 1 1 calc GR . . . .
C019 C 0.3265(2) 0.49072(18) 0.6048(2) 0.0224(7) Uani 1 1 d . . . . .
H01F H 0.360344 0.533269 0.623925 0.027 Uiso 1 1 calc R . . . .
H01G H 0.266638 0.499343 0.618771 0.027 Uiso 1 1 calc R . . . .
C01A C 0.3800(2) 0.39585(19) 0.2296(2) 0.0255(7) Uani 1 1 d . . . . .
H01H H 0.439579 0.390596 0.212731 0.031 Uiso 1 1 calc R . . . .
H01I H 0.350518 0.348430 0.219743 0.031 Uiso 1 1 calc R . . . .
C01B C 0.3606(2) 0.27801(19) 0.7402(2) 0.0238(7) Uani 1 1 d . . . . .
C01C C 0.3749(2) 0.4169(2) 0.3192(2) 0.0234(7) Uani 1 1 d . . . . .
H01J H 0.390465 0.374194 0.353382 0.028 Uiso 1 1 calc R . . . .
H01K H 0.413361 0.458529 0.331289 0.028 Uiso 1 1 calc R . . . .
C01E C 0.3036(3) 0.1694(2) 0.4003(3) 0.0306(8) Uani 1 1 d . . . . .
H01L H 0.356455 0.172336 0.369912 0.046 Uiso 1 1 calc GR . . . .
H01M H 0.257558 0.155415 0.364126 0.046 Uiso 1 1 calc GR . . . .
H01N H 0.309148 0.132242 0.442763 0.046 Uiso 1 1 calc GR . . . .
C01F C 0.2162(3) 0.5447(2) 0.0766(3) 0.0305(8) Uani 1 1 d . . . . .
C01H C 0.3412(3) 0.2158(2) 0.7977(3) 0.0311(9) Uani 1 1 d . . . . .
H01O H 0.288148 0.226322 0.825750 0.047 Uiso 1 1 calc GR . . . .
H01P H 0.386949 0.211415 0.836981 0.047 Uiso 1 1 calc GR . . . .
H01Q H 0.335809 0.169359 0.767871 0.047 Uiso 1 1 calc GR . . . .
C01I C 0.0732(3) 0.5959(2) 0.4051(3) 0.0306(8) Uani 1 1 d . . . . .
H01R H 0.105446 0.641844 0.410279 0.046 Uiso 1 1 calc GR . . . .
H01S H 0.048523 0.582859 0.457153 0.046 Uiso 1 1 calc GR . . . .
H01T H 0.028028 0.602702 0.365601 0.046 Uiso 1 1 calc GR . . . .
C01J C 0.5857(3) 0.3156(2) 0.5245(3) 0.0337(9) Uani 1 1 d . . . . .
H01U H 0.614216 0.273297 0.549470 0.051 Uiso 1 1 calc GR . . . .
H01V H 0.623612 0.358416 0.524599 0.051 Uiso 1 1 calc GR . . . .
H01W H 0.570515 0.303115 0.469158 0.051 Uiso 1 1 calc GR . . . .
C01K C 0.0527(3) 0.3633(2) 0.6132(3) 0.0331(9) Uani 1 1 d . . . . .
H01X H 0.059246 0.349669 0.669829 0.050 Uiso 1 1 calc GR . . . .
H01Y H 0.012165 0.329818 0.587642 0.050 Uiso 1 1 calc GR . . . .
H H 0.032120 0.414255 0.609415 0.050 Uiso 1 1 calc GR . . . .
C01L C 0.4701(3) 0.3259(2) -0.0358(3) 0.0366(9) Uani 1 1 d . . . . .
H01Z H 0.519014 0.293908 -0.026508 0.055 Uiso 1 1 calc GR . . . .
HA H 0.466871 0.338652 -0.092898 0.055 Uiso 1 1 calc GR . . . .
HB H 0.418538 0.299826 -0.019848 0.055 Uiso 1 1 calc GR . . . .
C01N C 0.3832(3) 0.6922(2) 0.2766(3) 0.0373(10) Uani 1 1 d . . . . .
H01 H 0.337433 0.712754 0.309215 0.056 Uiso 1 1 calc GR . . . .
HC H 0.398674 0.727651 0.234591 0.056 Uiso 1 1 calc GR . . . .
HD H 0.432296 0.682524 0.310782 0.056 Uiso 1 1 calc GR . . . .
C01O C 0.1495(3) 0.5743(4) 0.0181(3) 0.0530(14) Uani 1 1 d . . . . .
H0AA H 0.095758 0.580395 0.046300 0.080 Uiso 1 1 calc GR . . . .
HE H 0.142329 0.539199 -0.026257 0.080 Uiso 1 1 calc GR . . . .
HF H 0.167933 0.622173 -0.003249 0.080 Uiso 1 1 calc GR . . . .
C01Q C 0.0826(4) 0.2987(3) 0.2195(3) 0.0587(16) Uani 1 1 d . . . . .
H1AA H 0.077515 0.256935 0.256671 0.088 Uiso 1 1 calc GR . . . .
HG H 0.110690 0.282213 0.170202 0.088 Uiso 1 1 calc GR . . . .
HH H 0.026336 0.317578 0.206413 0.088 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al01 O009 1.858(3) . ?
Al01 O00A 1.855(3) . ?
Al01 O00E 1.904(3) . ?
Al01 O00G 1.914(3) . ?
Al01 O00K 1.909(3) . ?
Al01 O00P 1.906(3) . ?
Al02 F006 1.8305(15) . ?
Al02 O00H 1.892(3) . ?
Al02 O00I 1.863(3) . ?
Al02 O00L 1.864(3) . ?
Al02 O00M 1.895(3) . ?
Al02 O00O 1.893(3) 2_665 ?
Al03 O008 1.887(3) . ?
Al03 O009 1.889(3) . ?
Al03 O00C 1.923(3) . ?
Al03 O00D 1.885(3) . ?
Al03 O00F 1.898(3) . ?
Al03 O00I 1.883(3) . ?
Al04 O00A 1.865(3) . ?
Al04 O00B 1.897(3) . ?
Al04 O00J 1.870(3) . ?
Al04 O00N 1.918(3) . ?
Al04 O00Q 1.917(3) . ?
Al04 O00R 1.878(3) . ?
Al05 F007 1.8342(17) . ?
Al05 O00J 1.864(3) . ?
Al05 O00S 1.879(3) . ?
Al05 O00T 1.901(3) . ?
Al05 O00U 1.875(3) . ?
Al05 O00V 1.911(3) 2_665 ?
O008 C01B 1.259(5) . ?
O009 C010 1.429(4) . ?
O00A C01C 1.435(4) . ?
O00B C011 1.267(5) . ?
O00C C012 1.277(5) . ?
O00D C00Y 1.273(5) . ?
O00E C015 1.260(5) . ?
O00F C00X 1.271(4) . ?
O00G C012 1.266(5) . ?
O00H C013 1.273(4) . ?
O00I C019 1.439(4) . ?
O00J C01A 1.436(4) . ?
O00K C00Y 1.253(4) . ?
O00L C01B 1.268(4) . ?
O00M C00X 1.262(5) . ?
O00N C014 1.258(5) . ?
O00O C013 1.256(4) . ?
O00P C011 1.259(4) . ?
O00Q C015 1.267(5) . ?
O00R C01F 1.266(5) . ?
O00S C016 1.265(5) . ?
O00T C014 1.263(5) . ?
O00U C01F 1.256(5) . ?
O00V C016 1.268(5) . ?
C00X C01J 1.487(5) . ?
C00Y C01E 1.504(5) . ?
C010 H01A 0.9700 . ?
C010 H01B 0.9700 . ?
C010 C019 1.512(5) . ?
C011 C01I 1.498(5) . ?
C012 C01K 1.486(5) . ?
C013 C018 1.485(5) . ?
C014 C01N 1.498(5) . ?
C015 C01Q 1.498(6) . ?
C016 C01L 1.494(6) . ?
C018 H01C 0.9600 . ?
C018 H01D 0.9600 . ?
C018 H01E 0.9600 . ?
C019 H01F 0.9700 . ?
C019 H01G 0.9700 . ?
C01A H01H 0.9700 . ?
C01A H01I 0.9700 . ?
C01A C01C 1.510(5) . ?
C01B C01H 1.478(5) . ?
C01C H01J 0.9700 . ?
C01C H01K 0.9700 . ?
C01E H01L 0.9600 . ?
C01E H01M 0.9600 . ?
C01E H01N 0.9600 . ?
C01F C01O 1.503(6) . ?
C01H H01O 0.9600 . ?
C01H H01P 0.9600 . ?
C01H H01Q 0.9600 . ?
C01I H01R 0.9600 . ?
C01I H01S 0.9600 . ?
C01I H01T 0.9600 . ?
C01J H01U 0.9600 . ?
C01J H01V 0.9600 . ?
C01J H01W 0.9600 . ?
C01K H01X 0.9600 . ?
C01K H01Y 0.9600 . ?
C01K H 0.9600 . ?
C01L H01Z 0.9600 . ?
C01L HA 0.9600 . ?
C01L HB 0.9600 . ?
C01N H01 0.9600 . ?
C01N HC 0.9600 . ?
C01N HD 0.9600 . ?
C01O H0AA 0.9600 . ?
C01O HE 0.9600 . ?
C01O HF 0.9600 . ?
C01Q H1AA 0.9600 . ?
C01Q HG 0.9600 . ?
C01Q HH 0.9600 . ?

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
O009 Al01 O00E 171.85(12) . . ?
O009 Al01 O00G 89.83(12) . . ?
O009 Al01 O00K 90.40(11) . . ?
O009 Al01 O00P 94.46(11) . . ?
O00A Al01 O009 92.37(11) . . ?
O00A Al01 O00E 93.11(12) . . ?
O00A Al01 O00G 174.32(12) . . ?
O00A Al01 O00K 91.57(11) . . ?
O00A Al01 O00P 90.07(11) . . ?
O00E Al01 O00G 85.28(11) . . ?
O00E Al01 O00K 83.43(12) . . ?
O00E Al01 O00P 91.56(12) . . ?
O00K Al01 O00G 93.66(12) . . ?
O00P Al01 O00G 84.54(11) . . ?
O00P Al01 O00K 174.81(12) . . ?
F006 Al02 O00H 90.65(10) . . ?
F006 Al02 O00I 92.06(10) . . ?
F006 Al02 O00L 176.11(12) . . ?
F006 Al02 O00M 86.39(10) . . ?
F006 Al02 O00O 89.34(10) . 2_665 ?
O00H Al02 O00M 176.83(12) . . ?
O00H Al02 O00O 92.50(13) . 2_665 ?
O00I Al02 O00H 88.63(12) . . ?
O00I Al02 O00L 91.80(12) . . ?
O00I Al02 O00M 92.61(12) . . ?
O00I Al02 O00O 178.19(12) . 2_665 ?
O00L Al02 O00H 88.88(12) . . ?
O00L Al02 O00M 94.00(12) . . ?
O00L Al02 O00O 86.82(12) . 2_665 ?
O00O Al02 O00M 86.34(12) 2_665 . ?
O008 Al03 O009 175.78(13) . . ?
O008 Al03 O00C 86.83(12) . . ?
O008 Al03 O00F 93.57(12) . . ?
O009 Al03 O00C 89.64(11) . . ?
O009 Al03 O00F 90.07(12) . . ?
O00D Al03 O008 86.82(12) . . ?
O00D Al03 O009 95.63(11) . . ?
O00D Al03 O00C 92.17(12) . . ?
O00D Al03 O00F 85.25(12) . . ?
O00F Al03 O00C 177.36(12) . . ?
O00I Al03 O008 91.86(12) . . ?
O00I Al03 O009 85.88(11) . . ?
O00I Al03 O00C 90.94(12) . . ?
O00I Al03 O00D 176.55(13) . . ?
O00I Al03 O00F 91.65(11) . . ?
O00A Al04 O00B 94.08(12) . . ?
O00A Al04 O00J 86.81(12) . . ?
O00A Al04 O00N 90.35(12) . . ?
O00A Al04 O00Q 90.87(12) . . ?
O00A Al04 O00R 177.36(13) . . ?
O00B Al04 O00N 85.75(12) . . ?
O00B Al04 O00Q 90.90(12) . . ?
O00J Al04 O00B 177.37(12) . . ?
O00J Al04 O00N 91.77(12) . . ?
O00J Al04 O00Q 91.57(12) . . ?
O00J Al04 O00R 93.45(13) . . ?
O00Q Al04 O00N 176.51(13) . . ?
O00R Al04 O00B 85.79(12) . . ?
O00R Al04 O00N 92.27(12) . . ?
O00R Al04 O00Q 86.50(12) . . ?
F007 Al05 O00J 92.35(12) . . ?
F007 Al05 O00S 90.31(11) . . ?
F007 Al05 O00T 86.76(11) . . ?
F007 Al05 O00U 175.16(13) . . ?
F007 Al05 O00V 89.90(12) . 2_665 ?
O00J Al05 O00S 90.35(13) . . ?
O00J Al05 O00T 92.44(12) . . ?
O00J Al05 O00U 92.47(13) . . ?
O00J Al05 O00V 176.45(14) . 2_665 ?
O00S Al05 O00T 176.03(14) . . ?
O00S Al05 O00V 92.37(14) . 2_665 ?
O00T Al05 O00V 84.95(13) . 2_665 ?
O00U Al05 O00S 90.07(14) . . ?
O00U Al05 O00T 92.63(14) . . ?
O00U Al05 O00V 85.26(13) . 2_665 ?
Al02 F006 Al02 130.53(17) . 2_665 ?
Al05 F007 Al05 129.41(18) . 2_665 ?
C01B O008 Al03 135.4(2) . . ?
Al01 O009 Al03 123.33(12) . . ?
C010 O009 Al01 123.5(2) . . ?
C010 O009 Al03 111.1(2) . . ?
Al01 O00A Al04 122.50(14) . . ?
C01C O00A Al01 123.9(2) . . ?
C01C O00A Al04 110.8(2) . . ?
C011 O00B Al04 131.3(2) . . ?
C012 O00C Al03 126.8(2) . . ?
C00Y O00D Al03 130.0(2) . . ?
C015 O00E Al01 131.0(3) . . ?
C00X O00F Al03 129.9(3) . . ?
C012 O00G Al01 134.8(2) . . ?
C013 O00H Al02 132.3(3) . . ?
Al02 O00I Al03 123.52(13) . . ?
C019 O00I Al02 123.0(2) . . ?
C019 O00I Al03 110.2(2) . . ?
Al05 O00J Al04 123.21(14) . . ?
C01A O00J Al04 109.7(2) . . ?
C01A O00J Al05 123.7(2) . . ?
C00Y O00K Al01 130.3(3) . . ?
C01B O00L Al02 130.4(3) . . ?
C00X O00M Al02 134.1(2) . . ?
C014 O00N Al04 129.5(3) . . ?
C013 O00O Al02 135.8(2) . 2_665 ?
C011 O00P Al01 127.1(2) . . ?
C015 O00Q Al04 125.9(3) . . ?
C01F O00R Al04 134.9(3) . . ?
C016 O00S Al05 131.4(3) . . ?
C014 O00T Al05 135.1(2) . . ?
C01F O00U Al05 130.9(3) . . ?
C016 O00V Al05 134.2(3) . 2_665 ?
O00F C00X C01J 118.0(3) . . ?
O00M C00X O00F 124.8(4) . . ?
O00M C00X C01J 117.2(3) . . ?
O00D C00Y C01E 118.6(3) . . ?
O00K C00Y O00D 124.5(3) . . ?
O00K C00Y C01E 116.9(3) . . ?
O009 C010 H01A 110.5 . . ?
O009 C010 H01B 110.5 . . ?
O009 C010 C019 106.2(3) . . ?
H01A C010 H01B 108.7 . . ?
C019 C010 H01A 110.5 . . ?
C019 C010 H01B 110.5 . . ?
O00B C011 C01I 117.4(3) . . ?
O00P C011 O00B 124.4(3) . . ?
O00P C011 C01I 118.2(3) . . ?
O00C C012 C01K 117.8(3) . . ?
O00G C012 O00C 124.2(3) . . ?
O00G C012 C01K 117.9(3) . . ?
O00H C013 C018 117.1(3) . . ?
O00O C013 O00H 124.0(3) . . ?
O00O C013 C018 118.9(3) . . ?
O00N C014 O00T 124.8(3) . . ?
O00N C014 C01N 117.9(4) . . ?
O00T C014 C01N 117.3(4) . . ?
O00E C015 O00Q 125.2(4) . . ?
O00E C015 C01Q 118.0(4) . . ?
O00Q C015 C01Q 116.8(4) . . ?
O00S C016 O00V 124.2(4) . . ?
O00S C016 C01L 117.9(4) . . ?
O00V C016 C01L 117.9(4) . . ?
C013 C018 H01C 109.5 . . ?
C013 C018 H01D 109.5 . . ?
C013 C018 H01E 109.5 . . ?
H01C C018 H01D 109.5 . . ?
H01C C018 H01E 109.5 . . ?
H01D C018 H01E 109.5 . . ?
O00I C019 C010 105.8(3) . . ?
O00I C019 H01F 110.6 . . ?
O00I C019 H01G 110.6 . . ?
C010 C019 H01F 110.6 . . ?
C010 C019 H01G 110.6 . . ?
H01F C019 H01G 108.7 . . ?
O00J C01A H01H 110.5 . . ?
O00J C01A H01I 110.5 . . ?
O00J C01A C01C 106.4(3) . . ?
H01H C01A H01I 108.6 . . ?
C01C C01A H01H 110.5 . . ?
C01C C01A H01I 110.5 . . ?
O008 C01B O00L 124.4(3) . . ?
O008 C01B C01H 118.4(3) . . ?
O00L C01B C01H 117.2(3) . . ?
O00A C01C C01A 105.7(3) . . ?
O00A C01C H01J 110.6 . . ?
O00A C01C H01K 110.6 . . ?
C01A C01C H01J 110.6 . . ?
C01A C01C H01K 110.6 . . ?
H01J C01C H01K 108.7 . . ?
C00Y C01E H01L 109.5 . . ?
C00Y C01E H01M 109.5 . . ?
C00Y C01E H01N 109.5 . . ?
H01L C01E H01M 109.5 . . ?
H01L C01E H01N 109.5 . . ?
H01M C01E H01N 109.5 . . ?
O00R C01F C01O 117.4(4) . . ?
O00U C01F O00R 124.2(4) . . ?
O00U C01F C01O 118.3(4) . . ?
C01B C01H H01O 109.5 . . ?
C01B C01H H01P 109.5 . . ?
C01B C01H H01Q 109.5 . . ?
H01O C01H H01P 109.5 . . ?
H01O C01H H01Q 109.5 . . ?
H01P C01H H01Q 109.5 . . ?
C011 C01I H01R 109.5 . . ?
C011 C01I H01S 109.5 . . ?
C011 C01I H01T 109.5 . . ?
H01R C01I H01S 109.5 . . ?
H01R C01I H01T 109.5 . . ?
H01S C01I H01T 109.5 . . ?
C00X C01J H01U 109.5 . . ?
C00X C01J H01V 109.5 . . ?
C00X C01J H01W 109.5 . . ?
H01U C01J H01V 109.5 . . ?
H01U C01J H01W 109.5 . . ?
H01V C01J H01W 109.5 . . ?
C012 C01K H01X 109.5 . . ?
C012 C01K H01Y 109.5 . . ?
C012 C01K H 109.5 . . ?
H01X C01K H01Y 109.5 . . ?
H01X C01K H 109.5 . . ?
H01Y C01K H 109.5 . . ?
C016 C01L H01Z 109.5 . . ?
C016 C01L HA 109.5 . . ?
C016 C01L HB 109.5 . . ?
H01Z C01L HA 109.5 . . ?
H01Z C01L HB 109.5 . . ?
HA C01L HB 109.5 . . ?
C014 C01N H01 109.5 . . ?
C014 C01N HC 109.5 . . ?
C014 C01N HD 109.5 . . ?
H01 C01N HC 109.5 . . ?
H01 C01N HD 109.5 . . ?
HC C01N HD 109.5 . . ?
C01F C01O H0AA 109.5 . . ?
C01F C01O HE 109.5 . . ?
C01F C01O HF 109.5 . . ?
H0AA C01O HE 109.5 . . ?
H0AA C01O HF 109.5 . . ?
HE C01O HF 109.5 . . ?
C015 C01Q H1AA 109.5 . . ?
C015 C01Q HG 109.5 . . ?
C015 C01Q HH 109.5 . . ?
H1AA C01Q HG 109.5 . . ?
H1AA C01Q HH 109.5 . . ?
HG C01Q HH 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al01 O009 C010 C019 127.9(3) . . . . ?
Al01 O00A C01C C01A 124.8(3) . . . . ?
Al01 O00E C015 O00Q -36.2(6) . . . . ?
Al01 O00E C015 C01Q 144.9(4) . . . . ?
Al01 O00G C012 O00C -31.8(5) . . . . ?
Al01 O00G C012 C01K 148.1(3) . . . . ?
Al01 O00K C00Y O00D -10.2(6) . . . . ?
Al01 O00K C00Y C01E 170.2(3) . . . . ?
Al01 O00P C011 O00B -14.9(5) . . . . ?
Al01 O00P C011 C01I 165.0(3) . . . . ?
Al02 O00H C013 O00O -9.9(6) . . . . ?
Al02 O00H C013 C018 170.3(3) . . . . ?
Al02 O00I C019 C010 120.4(3) . . . . ?
Al02 O00L C01B O008 -8.1(6) . . . . ?
Al02 O00L C01B C01H 171.9(3) . . . . ?
Al02 O00M C00X O00F -24.8(5) . . . . ?
Al02 O00M C00X C01J 156.3(3) . . . . ?
Al02 O00O C013 O00H 18.1(6) 2_665 . . . ?
Al02 O00O C013 C018 -162.2(3) 2_665 . . . ?
Al03 O008 C01B O00L -17.1(6) . . . . ?
Al03 O008 C01B C01H 162.9(3) . . . . ?
Al03 O009 C010 C019 -36.2(3) . . . . ?
Al03 O00C C012 O00G -2.2(5) . . . . ?
Al03 O00C C012 C01K 177.9(3) . . . . ?
Al03 O00D C00Y O00K -29.4(6) . . . . ?
Al03 O00D C00Y C01E 150.2(3) . . . . ?
Al03 O00F C00X O00M 0.1(5) . . . . ?
Al03 O00F C00X C01J 179.0(3) . . . . ?
Al03 O00I C019 C010 -39.8(3) . . . . ?
Al04 O00A C01C C01A -36.7(3) . . . . ?
Al04 O00B C011 O00P -27.8(5) . . . . ?
Al04 O00B C011 C01I 152.3(3) . . . . ?
Al04 O00J C01A C01C -38.9(3) . . . . ?
Al04 O00N C014 O00T -5.8(6) . . . . ?
Al04 O00N C014 C01N 174.4(3) . . . . ?
Al04 O00Q C015 O00E -4.3(6) . . . . ?
Al04 O00Q C015 C01Q 174.7(4) . . . . ?
Al04 O00R C01F O00U -16.8(7) . . . . ?
Al04 O00R C01F C01O 167.6(4) . . . . ?
Al05 O00J C01A C01C 120.9(3) . . . . ?
Al05 O00S C016 O00V -1.2(7) . . . . ?
Al05 O00S C016 C01L 179.7(3) . . . . ?
Al05 O00T C014 O00N -17.7(6) . . . . ?
Al05 O00T C014 C01N 162.0(3) . . . . ?
Al05 O00U C01F O00R -8.0(7) . . . . ?
Al05 O00U C01F C01O 167.6(4) . . . . ?
Al05 O00V C016 O00S 24.5(7) 2_665 . . . ?
Al05 O00V C016 C01L -156.3(3) 2_665 . . . ?
F006 Al02 O00H C013 -17.3(3) . . . . ?
F006 Al02 O00I Al03 127.23(16) . . . . ?
F006 Al02 O00I C019 -30.4(3) . . . . ?
F006 Al02 O00M C00X -88.4(3) . . . . ?
F007 Al05 O00J Al04 128.73(16) . . . . ?
F007 Al05 O00J C01A -28.4(3) . . . . ?
F007 Al05 O00S C016 -29.6(4) . . . . ?
O008 Al03 O00D C00Y -166.9(3) . . . . ?
O008 Al03 O00F C00X -58.7(3) . . . . ?
O008 Al03 O00I Al02 40.25(18) . . . . ?
O008 Al03 O00I C019 -159.7(2) . . . . ?
O009 Al01 O00A Al04 -150.31(15) . . . . ?
O009 Al01 O00A C01C 50.3(3) . . . . ?
O009 Al03 O00D C00Y 16.6(3) . . . . ?
O009 Al03 O00F C00X 119.1(3) . . . . ?
O009 Al03 O00I Al02 -143.33(17) . . . . ?
O009 Al03 O00I C019 16.8(2) . . . . ?
O009 C010 C019 O00I 48.7(3) . . . . ?
O00A Al01 O009 Al03 -142.01(16) . . . . ?
O00A Al01 O009 C010 55.8(3) . . . . ?
O00A Al04 O00B C011 16.2(3) . . . . ?
O00A Al04 O00J Al05 -144.34(17) . . . . ?
O00A Al04 O00J C01A 15.6(2) . . . . ?
O00B Al04 O00A Al01 33.79(17) . . . . ?
O00B Al04 O00A C01C -164.5(2) . . . . ?
O00B Al04 O00R C01F 178.3(4) . . . . ?
O00C Al03 O008 C01B -90.4(4) . . . . ?
O00C Al03 O009 Al01 -61.15(17) . . . . ?
O00C Al03 O009 C010 103.0(2) . . . . ?
O00C Al03 O00D C00Y 106.4(3) . . . . ?
O00C Al03 O00I Al02 127.10(17) . . . . ?
O00C Al03 O00I C019 -72.8(2) . . . . ?
O00D Al03 O008 C01B 177.3(4) . . . . ?
O00D Al03 O009 Al01 31.00(18) . . . . ?
O00D Al03 O009 C010 -164.8(2) . . . . ?
O00D Al03 O00F C00X -145.3(3) . . . . ?
O00E Al01 O00A Al04 35.72(17) . . . . ?
O00E Al01 O00A C01C -123.6(3) . . . . ?
O00F Al03 O008 C01B 92.3(4) . . . . ?
O00F Al03 O009 Al01 116.23(16) . . . . ?
O00F Al03 O009 C010 -79.6(2) . . . . ?
O00F Al03 O00D C00Y -73.0(3) . . . . ?
O00F Al03 O00I Al02 -53.38(18) . . . . ?
O00F Al03 O00I C019 106.7(2) . . . . ?
O00G Al01 O009 Al03 43.22(17) . . . . ?
O00G Al01 O009 C010 -119.0(3) . . . . ?
O00H Al02 F006 Al02 48.36(8) . . . 2_665 ?
O00H Al02 O00I Al03 -142.17(17) . . . . ?
O00H Al02 O00I C019 60.2(3) . . . . ?
O00H Al02 O00L C01B 126.2(3) . . . . ?
O00I Al02 F006 Al02 137.01(9) . . . 2_665 ?
O00I Al02 O00H C013 -109.3(3) . . . . ?
O00I Al02 O00L C01B 37.6(3) . . . . ?
O00I Al02 O00M C00X 3.5(3) . . . . ?
O00I Al03 O008 C01B 0.5(4) . . . . ?
O00I Al03 O009 Al01 -152.12(17) . . . . ?
O00I Al03 O009 C010 12.1(2) . . . . ?
O00I Al03 O00F C00X 33.2(3) . . . . ?
O00J Al04 O00A Al01 -148.70(16) . . . . ?
O00J Al04 O00A C01C 13.0(2) . . . . ?
O00J Al04 O00R C01F 0.8(4) . . . . ?
O00J Al05 F007 Al05 142.53(9) . . . 2_665 ?
O00J Al05 O00S C016 -121.9(4) . . . . ?
O00J Al05 O00U C01F 36.7(4) . . . . ?
O00J C01A C01C O00A 48.5(3) . . . . ?
O00K Al01 O009 Al03 -50.43(17) . . . . ?
O00K Al01 O009 C010 147.4(3) . . . . ?
O00K Al01 O00A Al04 119.22(16) . . . . ?
O00K Al01 O00A C01C -40.1(3) . . . . ?
O00L Al02 O00H C013 158.8(3) . . . . ?
O00L Al02 O00I Al03 -53.33(18) . . . . ?
O00L Al02 O00I C019 149.1(3) . . . . ?
O00L Al02 O00M C00X 95.5(3) . . . . ?
O00M Al02 F006 Al02 -130.50(9) . . . 2_665 ?
O00M Al02 O00I Al03 40.75(18) . . . . ?
O00M Al02 O00I C019 -116.9(3) . . . . ?
O00M Al02 O00L C01B -55.1(3) . . . . ?
O00N Al04 O00A Al01 119.55(16) . . . . ?
O00N Al04 O00A C01C -78.7(2) . . . . ?
O00N Al04 O00B C011 -73.8(3) . . . . ?
O00N Al04 O00J Al05 -54.09(18) . . . . ?
O00N Al04 O00J C01A 105.8(2) . . . . ?
O00N Al04 O00R C01F 92.8(4) . . . . ?
O00O Al02 F006 Al02 -44.13(9) 2_665 . . 2_665 ?
O00O Al02 O00H C013 72.1(3) 2_665 . . . ?
O00O Al02 O00L C01B -141.2(3) 2_665 . . . ?
O00O Al02 O00M C00X -178.0(3) 2_665 . . . ?
O00P Al01 O009 Al03 127.74(16) . . . . ?
O00P Al01 O009 C010 -34.5(3) . . . . ?
O00P Al01 O00A Al04 -55.85(16) . . . . ?
O00P Al01 O00A C01C 144.8(3) . . . . ?
O00Q Al04 O00A Al01 -57.17(17) . . . . ?
O00Q Al04 O00A C01C 104.6(2) . . . . ?
O00Q Al04 O00B C011 107.2(3) . . . . ?
O00Q Al04 O00J Al05 124.88(17) . . . . ?
O00Q Al04 O00J C01A -75.2(2) . . . . ?
O00Q Al04 O00R C01F -90.5(4) . . . . ?
O00R Al04 O00B C011 -166.4(3) . . . . ?
O00R Al04 O00J Al05 38.29(18) . . . . ?
O00R Al04 O00J C01A -161.8(2) . . . . ?
O00S Al05 F007 Al05 52.17(10) . . . 2_665 ?
O00S Al05 O00J Al04 -140.94(18) . . . . ?
O00S Al05 O00J C01A 61.9(3) . . . . ?
O00S Al05 O00U C01F 127.1(4) . . . . ?
O00T Al05 F007 Al05 -125.16(9) . . . 2_665 ?
O00T Al05 O00J Al04 41.88(18) . . . . ?
O00T Al05 O00J C01A -115.3(3) . . . . ?
O00T Al05 O00U C01F -55.8(4) . . . . ?
O00U Al05 O00J Al04 -50.86(19) . . . . ?
O00U Al05 O00J C01A 152.0(3) . . . . ?
O00U Al05 O00S C016 145.6(4) . . . . ?
O00V Al05 F007 Al05 -40.21(10) 2_665 . . 2_665 ?
O00V Al05 O00S C016 60.3(4) 2_665 . . . ?
O00V Al05 O00U C01F -140.5(4) 2_665 . . . ?

_platon_squeeze_details          ?
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 -0.023 0.509 0.000 1086 276 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_AlOC-35
_database_code_depnum_ccdc_archive 'CCDC 2039810'
loop_
_audit_author_name
_audit_author_address
'geng '
;Fjirsm
China
;
_audit_update_record             
;
2021-01-18 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;
_audit_creation_date             2021-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H130 Al10 O40'
_chemical_formula_sum            'C60 H130 Al10 O40'
_chemical_formula_weight         1761.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Al O C'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 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 0.1763 0.1843 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.1044(2)
_cell_length_b                   15.8179(2)
_cell_length_c                   28.5609(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.6220(10)
_cell_angle_gamma                90
_cell_volume                     4111.48(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14584
_cell_measurement_temperature    100.6(8)
_cell_measurement_theta_max      53.7470
_cell_measurement_theta_min      2.6620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.245
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73392
_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_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            28684
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         53.895
_diffrn_reflns_theta_min         3.626
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.6(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  31.28   0.38    0.10    --   -1.25  54.00-125.00  106
  2  ω    -60.00 -22.00   0.38    0.10    --   -1.25 -54.00  91.00  100
  3  ω     10.00  36.22   0.38    0.50    --   59.21 -54.00  91.00   69
  4  ω     63.00  88.08   0.38    0.50    --   59.21  54.00-125.00   66
  5  ω    -62.00   9.06   0.38    0.50    --  -61.71  54.00-125.00  187
  6  ω   -133.00 -45.98   0.38    0.50    --  -61.71 -54.00  91.00  229
  7  ω    -16.00  36.06   0.38    0.10    --   -1.25  57.00   0.00  137
  8  ω     40.00  69.64   0.38    0.10    --   -1.25  57.00   0.00   78
  9  ω    -14.00  43.00   0.38    0.50    --   59.21 -38.00 120.00  150
 10  ω     -3.00  24.36   0.38    0.50    --   59.21 -19.00 150.00   72
 11  ω     79.00 114.72   0.38    0.50    --   59.21 125.00 120.00   94
 12  ω    -62.00 -35.78   0.38    0.50    --  -61.71  57.00  30.00   69
 13  ω   -133.00 -82.84   0.38    0.50    --  -61.71-125.00-120.00  132
 14  ω    -81.00 -20.96   0.38    0.50    --  -61.71 125.00-120.00  158
 15  ω    -25.00   6.16   0.38    0.50    --  -61.71  19.00  90.00   82
 16  ω    -31.00  10.04   0.38    0.50    --  -61.71  57.00  30.00  108
 17  ω    -26.00   9.34   0.38    0.50    --  -61.71  19.00-180.00   93
 18  ω   -134.00 -86.12   0.38    0.50    --  -61.71-125.00-180.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0579672000
_diffrn_orient_matrix_UB_12      -0.0529111000
_diffrn_orient_matrix_UB_13      -0.0321087000
_diffrn_orient_matrix_UB_21      0.1120314000
_diffrn_orient_matrix_UB_22      0.0160430000
_diffrn_orient_matrix_UB_23      -0.0280881000
_diffrn_orient_matrix_UB_31      0.0758763000
_diffrn_orient_matrix_UB_32      -0.0641052000
_diffrn_orient_matrix_UB_33      0.0194779000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5546
_reflns_number_total             7301
_reflns_odcompleteness_completeness 88.22
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46c (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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         7301
_refine_ls_number_restraints     146
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0652
_refine_ls_restrained_S_all      1.064
_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)+(0.1215P)²+1.8409P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.1945
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C41_$1-C42
 2.2 with sigma of 0.01
 C42A-C32A
 3.1 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C1 \\sim C41: within 4.5A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C16) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C16A) \\sim Ueq, Uanis(C15A)
\\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C20) \\sim Ueq,
Uanis(C20A) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C30A)
\\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq,
Uanis(C34) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C36A) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C39A) \\sim Ueq, Uanis(C42A) \\sim Ueq,
Uanis(C42) \\sim Ueq, Uanis(C41) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: C15(0.65) H15A(0.65) H15B(0.65) C16(0.48) H16A(0.48) H16B(0.48)
 C16A(0.52) H16C(0.52) H16D(0.52) C20A(0.65) H20A(0.65) H20B(0.65) C19(0.65)
 H19A(0.65) H19B(0.65) H19C(0.65) C20(0.35) H20C(0.35) H20D(0.35) C24A(0.6)
 H24A(0.6) H24B(0.6) C23A(0.7) H23A(0.7) H23B(0.7) H23C(0.7) C23(0.3) H23D(0.3)
 H23E(0.3) H23F(0.3) C24(0.4) H24C(0.4) H24D(0.4) C26A(0.58) H26A(0.58)
 H26B(0.58) H26C(0.58) C26(0.42) H26D(0.42) H26E(0.42) H26F(0.42) C15A(0.35)
 H15C(0.35) H15D(0.35) H28A(0.65) H28B(0.65) H28C(0.65) H28D(0.35) H28E(0.35)
 H28F(0.35) C19A(0.35) H19D(0.35) H19E(0.35) H19F(0.35) C30(0.64) H30A(0.64)
 H30B(0.64) C30A(0.36) H30C(0.36) H30D(0.36) C32(0.59) H32A(0.59) H32B(0.59)
 C33(0.65) H33A(0.65) H33B(0.65) C34(0.35) H34A(0.35) H34B(0.35) C32A(0.41)
 H32D(0.41) H32C(0.41) C36(0.73) H36A(0.73) H36B(0.73) C36A(0.27) H36C(0.27)
 H36D(0.27) C39A(0.33) H39A(0.33) H39B(0.33) H39C(0.33) C39(0.67) H39D(0.67)
 H39E(0.67) H39F(0.67) H40D(0.73) H40E(0.73) H40F(0.73) H40A(0.27) H40B(0.27)
 H40C(0.27) H41A(0.72) H41B(0.72) H41C(0.72) H41D(0.28) H41E(0.28) H41F(0.28)
 C42(0.52) H42A(0.52) H42B(0.52) H42C(0.52) C42A(0.48) H42D(0.48) H42E(0.48)
 H42F(0.48)
5.a Riding coordinates:
 C28(H28A,H28B,H28C), C28(H28D,H28E,H28F), C33(H33A,H33B), C39A(H39A,H39B,
 H39C), C40(H40D,H40E,H40F), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C41(H41D,
 H41E,H41F), C42(H42A,H42B,H42C), C42A(H42D,H42E,H42F)
5.b Secondary CH2 refined with riding coordinates:
 C7(H7B,H7A), C9(H9A,H9B), C15(H15A,H15B), C16(H16A,H16B), C16A(H16C,H16D),
 C20A(H20A,H20B), C20(H20C,H20D), C24A(H24A,H24B), C24(H24C,H24D), C15A(H15C,
 H15D), C30(H30A,H30B), C30A(H30C,H30D), C32(H32A,H32B), C34(H34A,H34B),
 C32A(H32D,H32C), C36(H36A,H36B), C36A(H36C,H36D)
5.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C19(H19A,H19B,
 H19C), C23A(H23A,H23B,H23C), C23(H23D,H23E,H23F), C26A(H26A,H26B,H26C),
 C26(H26D,H26E,H26F), C19A(H19D,H19E,H19F), C39(H39D,H39E,H39F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.47675(11) 0.23673(5) 0.57515(3) 0.0456(2) Uani 1 1 d . . . . .
Al2 Al 0.55394(11) 0.36317(5) 0.64599(3) 0.0471(3) Uani 1 1 d . . . . .
Al5 Al 0.59616(12) 0.79050(5) 0.52374(3) 0.0496(3) Uani 1 1 d . . . . .
Al3 Al 0.61334(12) 0.54262(5) 0.66020(3) 0.0521(3) Uani 1 1 d . . . . .
Al4 Al 0.63091(13) 0.70467(6) 0.61327(3) 0.0559(3) Uani 1 1 d . . . . .
O1 O 0.3613(3) 0.28581(15) 0.52607(8) 0.0597(6) Uani 1 1 d . . . . .
O2 O 0.6058(3) 0.33000(15) 0.58419(8) 0.0598(6) Uani 1 1 d . . . . .
O3 O 0.6893(3) 0.59072(15) 0.60480(8) 0.0598(6) Uani 1 1 d . . . . .
O4 O 0.4726(3) 0.47078(14) 0.62960(9) 0.0640(6) Uani 1 1 d . . . . .
O5 O 0.4965(3) 0.71057(14) 0.56126(8) 0.0612(6) Uani 1 1 d . . . . .
O6 O 0.7143(3) 0.43788(15) 0.65910(8) 0.0672(7) Uani 1 1 d . . . . .
O7 O 0.4426(3) 0.81380(16) 0.47894(8) 0.0674(7) Uani 1 1 d . . . . .
O8 O 0.7461(3) 0.75481(16) 0.56678(9) 0.0690(7) Uani 1 1 d . . . . .
O9 O 0.3923(3) 0.29371(15) 0.62682(9) 0.0667(7) Uani 1 1 d . . . . .
O10 O 0.6640(3) 0.26650(16) 0.67078(9) 0.0736(8) Uani 1 1 d . . . . .
O11 O 0.5093(4) 0.64685(16) 0.65545(9) 0.0740(8) Uani 1 1 d . . . . .
O12 O 0.3350(3) 0.14570(15) 0.57969(9) 0.0724(7) Uani 1 1 d . . . . .
O13 O 0.6012(3) 0.16914(15) 0.61652(9) 0.0692(7) Uani 1 1 d . . . . .
O14 O 0.7874(4) 0.71870(17) 0.65941(9) 0.0809(8) Uani 1 1 d . . . . .
O15 O 0.7727(4) 0.59398(16) 0.69653(9) 0.0777(8) Uani 1 1 d . . . . .
O16 O 0.2756(4) 0.12638(18) 0.50384(9) 0.0811(8) Uani 1 1 d . . . . .
O17 O 0.5361(4) 0.87978(16) 0.56560(9) 0.0823(9) Uani 1 1 d . . . . .
O18 O 0.4801(4) 0.37719(16) 0.70875(9) 0.0845(9) Uani 1 1 d . . . . .
O19 O 0.5258(4) 0.51564(16) 0.71960(9) 0.0906(10) Uani 1 1 d . . . . .
O20 O 0.5620(4) 0.81304(16) 0.63409(9) 0.0868(10) Uani 1 1 d . . . . .
C1 C 0.6731(6) 0.1935(2) 0.65308(14) 0.0755(11) Uani 1 1 d . U . . .
C2 C 0.2617(6) 0.1111(3) 0.54668(14) 0.0785(12) Uani 1 1 d . . . . .
C3 C 0.8306(6) 0.6656(3) 0.69042(14) 0.0777(12) Uani 1 1 d . . . . .
C4 C 0.4762(7) 0.4443(3) 0.73255(15) 0.0933(16) Uani 1 1 d . . . . .
C5 C 0.5284(6) 0.8772(2) 0.60960(14) 0.0849(14) Uani 1 1 d . . . . .
C6 C 0.9566(6) 0.6907(3) 0.72091(17) 0.0951(15) Uani 1 1 d . . . . .
H6A H 1.030247 0.716829 0.702326 0.143 Uiso 1 1 calc GR . . . .
H6B H 0.997254 0.641602 0.736182 0.143 Uiso 1 1 calc GR . . . .
H6C H 0.924398 0.730080 0.744048 0.143 Uiso 1 1 calc GR . . . .
C7 C 0.8566(6) 0.4186(3) 0.67724(19) 0.0947(15) Uani 1 1 d . . . . .
H7B H 0.922956 0.463940 0.669150 0.114 Uiso 1 1 calc R . . . .
H7A H 0.890893 0.367345 0.662407 0.114 Uiso 1 1 calc R . . . .
C8 C 0.7744(6) 0.1319(3) 0.67607(17) 0.0914(14) Uani 1 1 d . . . . .
H8A H 0.865796 0.159242 0.684104 0.137 Uiso 1 1 calc GR . . . .
H8B H 0.791936 0.085868 0.655021 0.137 Uiso 1 1 calc GR . . . .
H8C H 0.731123 0.110564 0.703972 0.137 Uiso 1 1 calc GR . . . .
C9 C 0.8941(6) 0.7813(4) 0.57034(18) 0.1064(19) Uani 1 1 d . . . . .
H9A H 0.932632 0.784564 0.539075 0.128 Uiso 1 1 calc R . . . .
H9B H 0.950280 0.738777 0.587489 0.128 Uiso 1 1 calc R . . . .
C10 C 0.1536(8) 0.0454(4) 0.56051(19) 0.118(2) Uani 1 1 d . . . . .
H10A H 0.204803 -0.005757 0.568828 0.177 Uiso 1 1 calc GR . . . .
H10B H 0.086345 0.034501 0.534731 0.177 Uiso 1 1 calc GR . . . .
H10C H 0.100240 0.065155 0.586865 0.177 Uiso 1 1 calc GR . . . .
C11 C 0.4780(8) 0.9527(3) 0.63497(17) 0.112(2) Uani 1 1 d . . . . .
H11A H 0.507317 1.002729 0.618643 0.168 Uiso 1 1 calc GR . . . .
H11B H 0.520976 0.953013 0.666050 0.168 Uiso 1 1 calc GR . . . .
H11C H 0.372849 0.951492 0.636708 0.168 Uiso 1 1 calc GR . . . .
C12 C 0.4153(9) 0.4391(3) 0.78006(19) 0.130(3) Uani 1 1 d . . . . .
H12A H 0.342217 0.395332 0.780641 0.195 Uiso 1 1 calc GR . . . .
H12B H 0.371320 0.492202 0.787870 0.195 Uiso 1 1 calc GR . . . .
H12C H 0.492804 0.426269 0.802416 0.195 Uiso 1 1 calc GR . . . .
C13 C 0.8632(9) 0.4066(3) 0.7290(2) 0.131(3) Uani 1 1 d . . . . .
H13A H 0.803229 0.359184 0.737191 0.197 Uiso 1 1 calc GR . . . .
H13B H 0.827522 0.456573 0.744019 0.197 Uiso 1 1 calc GR . . . .
H13C H 0.962944 0.396295 0.739221 0.197 Uiso 1 1 calc GR . . . .
C14 C 0.9165(10) 0.8622(5) 0.5933(2) 0.162(4) Uani 1 1 d . . . . .
H14A H 0.867284 0.905662 0.575339 0.243 Uiso 1 1 calc GR . . . .
H14B H 1.019773 0.874448 0.595502 0.243 Uiso 1 1 calc GR . . . .
H14C H 0.877409 0.860192 0.624094 0.243 Uiso 1 1 calc GR . . . .
C15 C 0.7034(10) 0.5479(6) 0.5605(3) 0.103(3) Uani 0.65 1 d . . P A 1
H15A H 0.667209 0.490449 0.562838 0.123 Uiso 0.65 1 calc R . P A 1
H15B H 0.645347 0.576899 0.536411 0.123 Uiso 0.65 1 calc R . P A 1
C16 C 0.2994(14) 0.2555(8) 0.6606(5) 0.071(3) Uani 0.48 1 d . U P B 1
H16A H 0.310447 0.283917 0.690552 0.085 Uiso 0.48 1 calc R . P B 1
H16B H 0.324471 0.196307 0.664793 0.085 Uiso 0.48 1 calc R . P B 1
C16A C 0.2500(14) 0.2775(9) 0.6456(4) 0.078(3) Uani 0.52 1 d . U P B 2
H16C H 0.181073 0.261619 0.620651 0.094 Uiso 0.52 1 calc R . P B 2
H16D H 0.213409 0.328077 0.660595 0.094 Uiso 0.52 1 calc R . P B 2
C20A C 0.3731(9) 0.8967(6) 0.4770(3) 0.0742(17) Uani 0.65 1 d . U P C 2
H20A H 0.414054 0.929623 0.451914 0.089 Uiso 0.65 1 calc R . P C 2
H20B H 0.392624 0.926402 0.506265 0.089 Uiso 0.65 1 calc R . P C 2
C19 C 0.2120(10) 0.8877(7) 0.4690(3) 0.101(2) Uani 0.65 1 d . . P C 2
H19A H 0.193060 0.853724 0.441639 0.151 Uiso 0.65 1 calc GR . P C 2
H19B H 0.168818 0.942568 0.464487 0.151 Uiso 0.65 1 calc GR . P C 2
H19C H 0.169984 0.861004 0.495675 0.151 Uiso 0.65 1 calc GR . P C 2
C20 C 0.299(2) 0.8523(9) 0.4822(5) 0.073(3) Uani 0.35 1 d . U P C 1
H20C H 0.265593 0.849390 0.514071 0.088 Uiso 0.35 1 calc R . P C 1
H20D H 0.228345 0.823258 0.461843 0.088 Uiso 0.35 1 calc R . P C 1
C24A C 0.3787(10) 0.6780(5) 0.6799(3) 0.0699(17) Uani 0.6 1 d . . P D 2
H24A H 0.326072 0.719281 0.660801 0.084 Uiso 0.6 1 calc R . P D 2
H24B H 0.312729 0.631511 0.686410 0.084 Uiso 0.6 1 calc R . P D 2
C23A C 0.4329(11) 0.7167(5) 0.7239(3) 0.112(3) Uani 0.7 1 d . . P D 2
H23A H 0.478937 0.674327 0.743336 0.168 Uiso 0.7 1 calc GR . P D 2
H23B H 0.352100 0.741262 0.739933 0.168 Uiso 0.7 1 calc GR . P D 2
H23C H 0.503151 0.759970 0.717031 0.168 Uiso 0.7 1 calc GR . P D 2
C23 C 0.3273(18) 0.7337(9) 0.6871(6) 0.083(4) Uani 0.3 1 d . U P D 1
H23D H 0.331056 0.758918 0.656578 0.124 Uiso 0.3 1 calc GR . P D 1
H23E H 0.308819 0.776677 0.709911 0.124 Uiso 0.3 1 calc GR . P D 1
H23F H 0.249881 0.692499 0.687320 0.124 Uiso 0.3 1 calc GR . P D 1
C24 C 0.4738(15) 0.6907(7) 0.6990(4) 0.067(3) Uani 0.4 1 d . U P D 1
H24C H 0.548681 0.732030 0.707423 0.080 Uiso 0.4 1 calc R . P D 1
H24D H 0.464192 0.651016 0.724576 0.080 Uiso 0.4 1 calc R . P D 1
C26A C 0.2642(12) 0.2081(8) 0.6803(3) 0.123(4) Uani 0.58 1 d . . P B 2
H26A H 0.301647 0.158532 0.665328 0.184 Uiso 0.58 1 calc GR . P B 2
H26B H 0.169570 0.195853 0.692673 0.184 Uiso 0.58 1 calc GR . P B 2
H26C H 0.330488 0.224875 0.705316 0.184 Uiso 0.58 1 calc GR . P B 2
C26 C 0.1500(17) 0.2639(9) 0.6422(6) 0.110(5) Uani 0.42 1 d . U P B 1
H26D H 0.128426 0.322609 0.636819 0.165 Uiso 0.42 1 calc GR . P B 1
H26E H 0.083101 0.241427 0.664387 0.165 Uiso 0.42 1 calc GR . P B 1
H26F H 0.139700 0.233430 0.613246 0.165 Uiso 0.42 1 calc GR . P B 1
C15A C 0.8294(17) 0.5739(10) 0.5877(5) 0.090(4) Uani 0.35 1 d . U P A 2
H15C H 0.884562 0.626103 0.590862 0.109 Uiso 0.35 1 calc R . P A 2
H15D H 0.875140 0.534001 0.609380 0.109 Uiso 0.35 1 calc R . P A 2
C28 C 0.8526(14) 0.5469(9) 0.5482(5) 0.239(5) Uani 1 1 d . U . . .
H28A H 0.893012 0.602751 0.545591 0.358 Uiso 0.65 1 d R . P A 1
H28B H 0.906652 0.516021 0.571910 0.358 Uiso 0.65 1 d R . P A 1
H28C H 0.859452 0.518201 0.518710 0.358 Uiso 0.65 1 d R . P A 1
H28D H 0.943322 0.571981 0.540860 0.358 Uiso 0.35 1 d R . P A 2
H28E H 0.852302 0.487531 0.553860 0.358 Uiso 0.35 1 d R . P A 2
H28F H 0.803192 0.539261 0.524970 0.358 Uiso 0.35 1 d R . P A 2
C19A C 0.315(2) 0.9433(11) 0.4671(7) 0.102(5) Uani 0.35 1 d . U P C 1
H19D H 0.401472 0.967205 0.482000 0.152 Uiso 0.35 1 calc GR . P C 1
H19E H 0.230312 0.974817 0.475928 0.152 Uiso 0.35 1 calc GR . P C 1
H19F H 0.324314 0.945758 0.433688 0.152 Uiso 0.35 1 calc GR . P C 1
C30 C 0.3386(14) 0.7127(8) 0.5643(4) 0.137(4) Uani 0.64 1 d . U P E 1
H30A H 0.307300 0.770082 0.570522 0.165 Uiso 0.64 1 calc R . P E 1
H30B H 0.309013 0.677416 0.590150 0.165 Uiso 0.64 1 calc R . P E 1
C30A C 0.403(2) 0.6435(14) 0.5451(8) 0.125(6) Uani 0.36 1 d . U P E 2
H30C H 0.396118 0.648036 0.511202 0.150 Uiso 0.36 1 calc R . P E 2
H30D H 0.453938 0.591099 0.552126 0.150 Uiso 0.36 1 calc R . P E 2
C32 C 0.3726(12) 0.4918(7) 0.5893(4) 0.113(3) Uani 0.59 1 d . U P F 1
H32A H 0.413688 0.540112 0.573380 0.136 Uiso 0.59 1 calc R . P F 1
H32B H 0.373912 0.444645 0.567637 0.136 Uiso 0.59 1 calc R . P F 1
C33 C 0.6703(11) 0.3798(6) 0.5501(3) 0.103(2) Uani 0.65 1 d . U P G 1
H33A H 0.648028 0.359120 0.524798 0.124 Uiso 0.65 1 d R . P G 1
H33B H 0.622988 0.422300 0.543728 0.124 Uiso 0.65 1 d R . P G 1
C34 C 0.7520(19) 0.3298(11) 0.5682(6) 0.095(4) Uani 0.35 1 d . U P G 2
H34A H 0.808354 0.319263 0.596983 0.114 Uiso 0.35 1 calc R . P G 2
H34B H 0.755414 0.276894 0.551134 0.114 Uiso 0.35 1 calc R . P G 2
C32A C 0.3220(17) 0.4875(8) 0.6302(5) 0.094(4) Uani 0.41 1 d D . P F 2
H32D H 0.311513 0.536788 0.610186 0.113 Uiso 0.41 1 calc R . P F 2
H32C H 0.279681 0.441249 0.612127 0.113 Uiso 0.41 1 calc R . P F 2
C36 C 0.3260(12) 0.3717(7) 0.5200(4) 0.136(3) Uani 0.73 1 d . U P H 2
H36A H 0.367076 0.392607 0.491212 0.163 Uiso 0.73 1 calc R . P H 2
H36B H 0.367015 0.404572 0.545886 0.163 Uiso 0.73 1 calc R . P H 2
C36A C 0.229(3) 0.3166(19) 0.5338(11) 0.125(8) Uani 0.27 1 d . U P H 1
H36C H 0.162181 0.270361 0.526357 0.151 Uiso 0.27 1 calc R . P H 1
H36D H 0.226430 0.323347 0.567555 0.151 Uiso 0.27 1 calc R . P H 1
C39A C 0.238(3) 0.499(2) 0.6577(13) 0.186(11) Uani 0.33 1 d . U P F 2
H39A H 0.203032 0.555770 0.653597 0.280 Uiso 0.33 1 d R . P F 2
H39B H 0.150412 0.461530 0.655957 0.280 Uiso 0.33 1 d R . P F 2
H39C H 0.266132 0.501970 0.688257 0.280 Uiso 0.33 1 d R . P F 2
C39 C 0.226(2) 0.5102(14) 0.5982(7) 0.238(8) Uani 0.67 1 d . U P F 1
H39D H 0.221233 0.554874 0.620835 0.357 Uiso 0.67 1 calc GR . P F 1
H39E H 0.178557 0.460694 0.610094 0.357 Uiso 0.67 1 calc GR . P F 1
H39F H 0.176346 0.527674 0.569624 0.357 Uiso 0.67 1 calc GR . P F 1
C40 C 0.1652(17) 0.3804(10) 0.5179(6) 0.261(7) Uani 1 1 d . U . . .
H40D H 0.103841 0.356626 0.490544 0.391 Uiso 0.73 1 d R . P H 2
H40E H 0.142581 0.438696 0.519094 0.391 Uiso 0.73 1 d R . P H 2
H40F H 0.144051 0.350536 0.544174 0.391 Uiso 0.73 1 d R . P H 2
H40A H 0.224201 0.411206 0.503464 0.391 Uiso 0.27 1 d R . P H 1
H40B H 0.130451 0.417596 0.541954 0.391 Uiso 0.27 1 d R . P H 1
H40C H 0.069471 0.360436 0.504584 0.391 Uiso 0.27 1 d R . P H 1
C41 C 0.8279(12) 0.3696(7) 0.5485(4) 0.185(3) Uani 1 1 d D U . . .
H41A H 0.869680 0.387073 0.578230 0.277 Uiso 0.72 1 d R . P G 1
H41B H 0.854820 0.311993 0.542590 0.277 Uiso 0.72 1 d R . P G 1
H41C H 0.864270 0.405183 0.524220 0.277 Uiso 0.72 1 d R . P G 1
H41D H 0.799420 0.420503 0.524760 0.277 Uiso 0.28 1 d R . P G 2
H41E H 0.882810 0.397753 0.571840 0.277 Uiso 0.28 1 d R . P G 2
H41F H 0.884100 0.343953 0.533200 0.277 Uiso 0.28 1 d R . P G 2
C42 C 0.261(3) 0.680(2) 0.5176(7) 0.267(13) Uani 0.52 1 d D U P E 1
H42A H 0.157449 0.682974 0.522897 0.400 Uiso 0.52 1 d R . P E 1
H42B H 0.288769 0.622764 0.511898 0.400 Uiso 0.52 1 d R . P E 1
H42C H 0.283669 0.714354 0.490958 0.400 Uiso 0.52 1 d R . P E 1
C42A C 0.257(3) 0.6334(15) 0.5606(10) 0.251(12) Uani 0.48 1 d D U P E 2
H42D H 0.282752 0.646544 0.591421 0.377 Uiso 0.48 1 d R . P E 2
H42E H 0.161422 0.662574 0.552391 0.377 Uiso 0.48 1 d R . P E 2
H42F H 0.242152 0.575114 0.555261 0.377 Uiso 0.48 1 d R . P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 Al2 2.9168(12) . ?
Al1 Al5 2.9149(12) 3_666 ?
Al1 O1 1.895(3) . ?
Al1 O2 1.899(3) . ?
Al1 O7 1.905(3) 3_666 ?
Al1 O9 1.910(2) . ?
Al1 O12 1.940(3) . ?
Al1 O13 1.936(3) . ?
Al2 Al3 2.9158(12) . ?
Al2 O2 1.913(2) . ?
Al2 O4 1.909(3) . ?
Al2 O6 1.907(3) . ?
Al2 O9 1.905(3) . ?
Al2 O10 1.950(3) . ?
Al2 O18 1.945(3) . ?
Al5 Al4 2.9045(13) . ?
Al5 O1 1.914(2) 3_666 ?
Al5 O5 1.904(2) . ?
Al5 O7 1.904(3) . ?
Al5 O8 1.897(3) . ?
Al5 O16 1.940(3) 3_666 ?
Al5 O17 1.939(3) . ?
Al3 Al4 2.8991(12) . ?
Al3 O3 1.903(2) . ?
Al3 O4 1.906(3) . ?
Al3 O6 1.896(3) . ?
Al3 O11 1.904(3) . ?
Al3 O15 1.938(3) . ?
Al3 O19 1.942(3) . ?
Al4 O3 1.897(3) . ?
Al4 O5 1.900(3) . ?
Al4 O8 1.890(3) . ?
Al4 O11 1.894(3) . ?
Al4 O14 1.926(3) . ?
Al4 O20 1.925(3) . ?
O1 C36 1.406(11) . ?
O1 C36A 1.33(3) . ?
O2 C33 1.394(9) . ?
O2 C34 1.419(16) . ?
O3 C15 1.445(9) . ?
O3 C15A 1.405(15) . ?
O4 C32 1.484(11) . ?
O4 C32A 1.397(15) . ?
O5 C30 1.443(13) . ?
O5 C30A 1.43(2) . ?
O6 C7 1.415(6) . ?
O7 C20A 1.456(9) . ?
O7 C20 1.447(16) . ?
O8 C9 1.412(5) . ?
O9 C16 1.434(11) . ?
O9 C16A 1.439(13) . ?
O10 C1 1.264(5) . ?
O11 C24A 1.481(8) . ?
O11 C24 1.468(11) . ?
O12 C2 1.265(5) . ?
O13 C1 1.276(5) . ?
O14 C3 1.275(5) . ?
O15 C3 1.263(5) . ?
O16 C2 1.257(5) . ?
O17 C5 1.261(5) . ?
O18 C4 1.261(5) . ?
O19 C4 1.275(5) . ?
O20 C5 1.266(5) . ?
C1 C8 1.483(6) . ?
C2 C10 1.492(6) . ?
C3 C6 1.475(7) . ?
C4 C12 1.483(6) . ?
C5 C11 1.476(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 C13 1.491(8) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C14 1.449(9) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C28 1.413(13) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C26 1.450(19) . ?
C16A H16C 0.9700 . ?
C16A H16D 0.9700 . ?
C16A C26A 1.482(16) . ?
C20A H20A 0.9700 . ?
C20A H20B 0.9700 . ?
C20A C19 1.485(12) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20C 0.9700 . ?
C20 H20D 0.9700 . ?
C20 C19A 1.51(2) . ?
C24A H24A 0.9700 . ?
C24A H24B 0.9700 . ?
C24A C23A 1.469(12) . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C23 H23D 0.9600 . ?
C23 H23E 0.9600 . ?
C23 H23F 0.9600 . ?
C23 C24 1.526(19) . ?
C24 H24C 0.9700 . ?
C24 H24D 0.9700 . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C26 H26D 0.9600 . ?
C26 H26E 0.9600 . ?
C26 H26F 0.9600 . ?
C15A H15C 0.9700 . ?
C15A H15D 0.9700 . ?
C15A C28 1.230(17) . ?
C28 H28A 0.9601 . ?
C28 H28B 0.9599 . ?
C28 H28C 0.9601 . ?
C28 H28D 0.9445 . ?
C28 H28E 0.9535 . ?
C28 H28F 0.8000 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C42 1.576(18) . ?
C30A H30C 0.9700 . ?
C30A H30D 0.9700 . ?
C30A C42A 1.42(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C39 1.399(19) . ?
C33 H33A 0.8140 . ?
C33 H33B 0.8166 . ?
C33 C41 1.446(13) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C41 1.101(16) . ?
C32A H32D 0.9700 . ?
C32A H32C 0.9700 . ?
C32A C39A 1.12(3) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C40 1.470(16) . ?
C36A H36C 0.9700 . ?
C36A H36D 0.9700 . ?
C36A C40 1.24(3) . ?
C39A H39A 0.9598 . ?
C39A H39B 0.9936 . ?
C39A H39C 0.9046 . ?
C39 H39D 0.9600 . ?
C39 H39E 0.9600 . ?
C39 H39F 0.9600 . ?
C40 H40D 1.0202 . ?
C40 H40E 0.9453 . ?
C40 H40F 0.9116 . ?
C40 H40A 0.8417 . ?
C40 H40B 0.9640 . ?
C40 H40C 0.9932 . ?
C41 H41A 0.9602 . ?
C41 H41B 0.9599 . ?
C41 H41C 0.9603 . ?
C41 H41D 1.0803 . ?
C41 H41E 0.9340 . ?
C41 H41F 0.7944 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9621 . ?
C42 H42C 0.9580 . ?
C42A H42D 0.9288 . ?
C42A H42E 1.0052 . ?
C42A H42F 0.9440 . ?

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
Al5 Al1 Al2 144.81(4) 3_666 . ?
O1 Al1 Al2 110.49(8) . . ?
O1 Al1 Al5 40.30(8) . 3_666 ?
O1 Al1 O2 96.34(11) . . ?
O1 Al1 O7 77.91(11) . 3_666 ?
O1 Al1 O9 98.69(12) . . ?
O1 Al1 O12 89.86(12) . . ?
O1 Al1 O13 168.79(11) . . ?
O2 Al1 Al2 40.27(7) . . ?
O2 Al1 Al5 111.69(8) . 3_666 ?
O2 Al1 O7 100.67(12) . 3_666 ?
O2 Al1 O9 77.84(11) . . ?
O2 Al1 O12 167.81(11) . . ?
O2 Al1 O13 89.82(12) . . ?
O7 Al1 Al2 139.42(10) 3_666 . ?
O7 Al1 Al5 40.06(8) 3_666 3_666 ?
O7 Al1 O9 176.17(12) 3_666 . ?
O7 Al1 O12 90.87(12) 3_666 . ?
O7 Al1 O13 91.77(11) 3_666 . ?
O9 Al1 Al2 40.06(9) . . ?
O9 Al1 Al5 137.13(10) . 3_666 ?
O9 Al1 O12 90.88(11) . . ?
O9 Al1 O13 91.75(11) . . ?
O12 Al1 Al2 127.60(8) . . ?
O12 Al1 Al5 79.72(8) . 3_666 ?
O13 Al1 Al2 80.20(8) . . ?
O13 Al1 Al5 128.55(8) . 3_666 ?
O13 Al1 O12 85.88(13) . . ?
Al3 Al2 Al1 143.53(4) . . ?
O2 Al2 Al1 39.91(8) . . ?
O2 Al2 Al3 110.23(8) . . ?
O2 Al2 O10 88.98(11) . . ?
O2 Al2 O18 169.20(12) . . ?
O4 Al2 Al1 110.92(9) . . ?
O4 Al2 Al3 40.13(9) . . ?
O4 Al2 O2 97.03(11) . . ?
O4 Al2 O10 168.46(13) . . ?
O4 Al2 O18 89.00(12) . . ?
O6 Al2 Al1 136.81(9) . . ?
O6 Al2 Al3 39.79(8) . . ?
O6 Al2 O2 98.25(11) . . ?
O6 Al2 O4 77.61(12) . . ?
O6 Al2 O10 91.82(12) . . ?
O6 Al2 O18 91.78(13) . . ?
O9 Al2 Al1 40.18(8) . . ?
O9 Al2 Al3 137.76(9) . . ?
O9 Al2 O2 77.61(11) . . ?
O9 Al2 O4 98.77(12) . . ?
O9 Al2 O6 174.23(11) . . ?
O9 Al2 O10 92.13(12) . . ?
O9 Al2 O18 92.65(13) . . ?
O10 Al2 Al1 79.95(8) . . ?
O10 Al2 Al3 128.41(10) . . ?
O18 Al2 Al1 129.40(10) . . ?
O18 Al2 Al3 80.11(8) . . ?
O18 Al2 O10 86.69(12) . . ?
Al4 Al5 Al1 143.14(4) . 3_666 ?
O1 Al5 Al1 39.82(8) 3_666 3_666 ?
O1 Al5 Al4 109.89(8) 3_666 . ?
O1 Al5 O16 89.36(12) 3_666 3_666 ?
O1 Al5 O17 169.84(13) 3_666 . ?
O5 Al5 Al1 110.37(9) . 3_666 ?
O5 Al5 Al4 40.18(9) . . ?
O5 Al5 O1 96.28(11) . 3_666 ?
O5 Al5 O7 98.87(12) . . ?
O5 Al5 O16 168.62(13) . 3_666 ?
O5 Al5 O17 89.39(11) . . ?
O7 Al5 Al1 40.08(8) . 3_666 ?
O7 Al5 Al4 137.87(9) . . ?
O7 Al5 O1 77.47(11) . 3_666 ?
O7 Al5 O16 91.99(13) . 3_666 ?
O7 Al5 O17 93.36(13) . . ?
O8 Al5 Al1 136.38(9) . 3_666 ?
O8 Al5 Al4 39.82(8) . . ?
O8 Al5 O1 97.86(12) . 3_666 ?
O8 Al5 O5 77.49(12) . . ?
O8 Al5 O7 173.83(12) . . ?
O8 Al5 O16 91.97(13) . 3_666 ?
O8 Al5 O17 91.59(13) . . ?
O16 Al5 Al1 80.21(9) 3_666 3_666 ?
O16 Al5 Al4 128.49(10) 3_666 . ?
O17 Al5 Al1 130.12(10) . 3_666 ?
O17 Al5 Al4 79.82(9) . . ?
O17 Al5 O16 86.58(13) . 3_666 ?
Al4 Al3 Al2 143.98(4) . . ?
O3 Al3 Al2 110.10(8) . . ?
O3 Al3 Al4 40.19(7) . . ?
O3 Al3 O4 96.45(11) . . ?
O3 Al3 O11 77.65(11) . . ?
O3 Al3 O15 89.63(12) . . ?
O3 Al3 O19 169.04(12) . . ?
O4 Al3 Al2 40.20(8) . . ?
O4 Al3 Al4 111.11(9) . . ?
O4 Al3 O15 168.14(12) . . ?
O4 Al3 O19 88.99(13) . . ?
O6 Al3 Al2 40.09(9) . . ?
O6 Al3 Al4 137.05(9) . . ?
O6 Al3 O3 98.50(11) . . ?
O6 Al3 O4 77.97(12) . . ?
O6 Al3 O11 174.92(12) . . ?
O6 Al3 O15 91.10(13) . . ?
O6 Al3 O19 91.93(12) . . ?
O11 Al3 Al2 137.99(11) . . ?
O11 Al3 Al4 40.12(8) . . ?
O11 Al3 O4 99.03(13) . . ?
O11 Al3 O15 92.20(13) . . ?
O11 Al3 O19 92.12(12) . . ?
O15 Al3 Al2 128.00(9) . . ?
O15 Al3 Al4 80.02(9) . . ?
O15 Al3 O19 86.79(14) . . ?
O19 Al3 Al2 80.13(8) . . ?
O19 Al3 Al4 128.87(9) . . ?
Al3 Al4 Al5 144.52(4) . . ?
O3 Al4 Al5 110.84(8) . . ?
O3 Al4 Al3 40.36(7) . . ?
O3 Al4 O5 97.09(11) . . ?
O3 Al4 O14 89.57(12) . . ?
O3 Al4 O20 168.67(11) . . ?
O5 Al4 Al5 40.28(7) . . ?
O5 Al4 Al3 111.23(8) . . ?
O5 Al4 O14 167.67(12) . . ?
O5 Al4 O20 89.40(13) . . ?
O8 Al4 Al5 40.00(9) . . ?
O8 Al4 Al3 137.31(10) . . ?
O8 Al4 O3 98.41(12) . . ?
O8 Al4 O5 77.76(12) . . ?
O8 Al4 O11 174.51(13) . . ?
O8 Al4 O14 91.03(13) . . ?
O8 Al4 O20 92.03(12) . . ?
O11 Al4 Al5 137.27(12) . . ?
O11 Al4 Al3 40.38(8) . . ?
O11 Al4 O3 78.06(11) . . ?
O11 Al4 O5 98.39(13) . . ?
O11 Al4 O14 93.13(14) . . ?
O11 Al4 O20 91.85(12) . . ?
O14 Al4 Al5 127.49(9) . . ?
O14 Al4 Al3 80.50(9) . . ?
O20 Al4 Al5 80.06(8) . . ?
O20 Al4 Al3 128.44(9) . . ?
O20 Al4 O14 85.82(14) . . ?
Al1 O1 Al5 99.88(12) . 3_666 ?
C36 O1 Al1 127.4(5) . . ?
C36A O1 Al1 121.0(13) . . ?
C36A O1 Al5 124.1(13) . 3_666 ?
Al1 O2 Al2 99.82(11) . . ?
C33 O2 Al1 128.0(4) . . ?
C33 O2 Al2 127.5(4) . . ?
C34 O2 Al1 122.5(7) . . ?
C34 O2 Al2 123.7(7) . . ?
Al4 O3 Al3 99.45(11) . . ?
C15 O3 Al3 125.8(4) . . ?
C15 O3 Al4 126.1(4) . . ?
C15A O3 Al3 124.6(6) . . ?
C15A O3 Al4 119.0(7) . . ?
Al3 O4 Al2 99.67(14) . . ?
C32 O4 Al2 127.9(4) . . ?
C32 O4 Al3 127.7(5) . . ?
C32A O4 Al2 122.7(6) . . ?
C32A O4 Al3 121.9(5) . . ?
Al4 O5 Al5 99.55(13) . . ?
C30 O5 Al5 120.7(5) . . ?
C30 O5 Al4 125.1(5) . . ?
C30A O5 Al5 126.9(9) . . ?
C30A O5 Al4 125.6(9) . . ?
Al3 O6 Al2 100.12(14) . . ?
C7 O6 Al2 128.8(3) . . ?
C7 O6 Al3 128.5(3) . . ?
Al5 O7 Al1 99.86(12) . 3_666 ?
C20A O7 Al5 120.6(3) . . ?
C20 O7 Al1 126.7(6) . 3_666 ?
C20 O7 Al5 133.3(6) . . ?
Al4 O8 Al5 100.18(14) . . ?
C9 O8 Al5 128.8(3) . . ?
C9 O8 Al4 128.4(3) . . ?
Al2 O9 Al1 99.76(13) . . ?
C16 O9 Al1 125.3(5) . . ?
C16 O9 Al2 121.0(6) . . ?
C16A O9 Al1 126.2(5) . . ?
C16A O9 Al2 133.8(5) . . ?
C1 O10 Al2 127.6(3) . . ?
Al4 O11 Al3 99.50(13) . . ?
C24A O11 Al3 131.2(3) . . ?
C24A O11 Al4 129.2(3) . . ?
C24 O11 Al3 118.1(5) . . ?
C24 O11 Al4 117.2(5) . . ?
C2 O12 Al1 127.6(2) . . ?
C1 O13 Al1 127.6(2) . . ?
C3 O14 Al4 127.4(3) . . ?
C3 O15 Al3 127.6(3) . . ?
C2 O16 Al5 127.2(3) . 3_666 ?
C5 O17 Al5 128.0(3) . . ?
C4 O18 Al2 127.5(3) . . ?
C4 O19 Al3 127.3(3) . . ?
C5 O20 Al4 128.3(3) . . ?
O10 C1 O13 124.4(4) . . ?
O10 C1 C8 118.1(4) . . ?
O13 C1 C8 117.5(4) . . ?
O12 C2 C10 116.3(4) . . ?
O16 C2 O12 125.2(4) . . ?
O16 C2 C10 118.5(4) . . ?
O14 C3 C6 116.9(4) . . ?
O15 C3 O14 124.4(4) . . ?
O15 C3 C6 118.7(4) . . ?
O18 C4 O19 125.0(4) . . ?
O18 C4 C12 117.6(4) . . ?
O19 C4 C12 117.4(4) . . ?
O17 C5 O20 123.8(4) . . ?
O17 C5 C11 119.3(4) . . ?
O20 C5 C11 116.8(4) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O6 C7 H7B 108.8 . . ?
O6 C7 H7A 108.8 . . ?
O6 C7 C13 113.6(5) . . ?
H7B C7 H7A 107.7 . . ?
C13 C7 H7B 108.8 . . ?
C13 C7 H7A 108.8 . . ?
C1 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
C1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O8 C9 H9A 108.6 . . ?
O8 C9 H9B 108.6 . . ?
O8 C9 C14 114.6(6) . . ?
H9A C9 H9B 107.6 . . ?
C14 C9 H9A 108.6 . . ?
C14 C9 H9B 108.6 . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 H12A 109.5 . . ?
C4 C12 H12B 109.5 . . ?
C4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C13 H13A 109.5 . . ?
C7 C13 H13B 109.5 . . ?
C7 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 H15A 109.8 . . ?
O3 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C28 C15 O3 109.5(9) . . ?
C28 C15 H15A 109.8 . . ?
C28 C15 H15B 109.8 . . ?
O9 C16 H16A 110.4 . . ?
O9 C16 H16B 110.4 . . ?
O9 C16 C26 106.4(12) . . ?
H16A C16 H16B 108.6 . . ?
C26 C16 H16A 110.4 . . ?
C26 C16 H16B 110.4 . . ?
O9 C16A H16C 110.0 . . ?
O9 C16A H16D 110.0 . . ?
O9 C16A C26A 108.6(10) . . ?
H16C C16A H16D 108.4 . . ?
C26A C16A H16C 110.0 . . ?
C26A C16A H16D 110.0 . . ?
O7 C20A H20A 109.6 . . ?
O7 C20A H20B 109.6 . . ?
O7 C20A C19 110.2(9) . . ?
H20A C20A H20B 108.1 . . ?
C19 C20A H20A 109.6 . . ?
C19 C20A H20B 109.6 . . ?
C20A C19 H19A 109.5 . . ?
C20A C19 H19B 109.5 . . ?
C20A C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O7 C20 H20C 110.4 . . ?
O7 C20 H20D 110.4 . . ?
O7 C20 C19A 106.7(15) . . ?
H20C C20 H20D 108.6 . . ?
C19A C20 H20C 110.4 . . ?
C19A C20 H20D 110.4 . . ?
O11 C24A H24A 110.4 . . ?
O11 C24A H24B 110.4 . . ?
H24A C24A H24B 108.6 . . ?
C23A C24A O11 106.7(8) . . ?
C23A C24A H24A 110.4 . . ?
C23A C24A H24B 110.4 . . ?
C24A C23A H23A 109.5 . . ?
C24A C23A H23B 109.5 . . ?
C24A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
H23D C23 H23E 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
C24 C23 H23D 109.5 . . ?
C24 C23 H23E 109.5 . . ?
C24 C23 H23F 109.5 . . ?
O11 C24 C23 103.6(12) . . ?
O11 C24 H24C 111.0 . . ?
O11 C24 H24D 111.0 . . ?
C23 C24 H24C 111.0 . . ?
C23 C24 H24D 111.0 . . ?
H24C C24 H24D 109.0 . . ?
C16A C26A H26A 109.5 . . ?
C16A C26A H26B 109.5 . . ?
C16A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C16 C26 H26D 109.5 . . ?
C16 C26 H26E 109.5 . . ?
C16 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
O3 C15A H15C 106.2 . . ?
O3 C15A H15D 106.2 . . ?
H15C C15A H15D 106.4 . . ?
C28 C15A O3 124.5(14) . . ?
C28 C15A H15C 106.2 . . ?
C28 C15A H15D 106.2 . . ?
C15 C28 H28A 112.5 . . ?
C15 C28 H28B 107.9 . . ?
C15 C28 H28C 108.0 . . ?
C15A C28 H28D 103.4 . . ?
C15A C28 H28E 100.6 . . ?
C15A C28 H28F 134.8 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H28D C28 H28E 117.3 . . ?
H28D C28 H28F 110.8 . . ?
H28E C28 H28F 89.3 . . ?
C20 C19A H19D 109.5 . . ?
C20 C19A H19E 109.5 . . ?
C20 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
O5 C30 H30A 109.3 . . ?
O5 C30 H30B 109.3 . . ?
O5 C30 C42 111.5(14) . . ?
H30A C30 H30B 108.0 . . ?
C42 C30 H30A 109.3 . . ?
C42 C30 H30B 109.3 . . ?
O5 C30A H30C 106.7 . . ?
O5 C30A H30D 106.7 . . ?
H30C C30A H30D 106.6 . . ?
C42A C30A O5 122(2) . . ?
C42A C30A H30C 106.7 . . ?
C42A C30A H30D 106.7 . . ?
O4 C32 H32A 107.7 . . ?
O4 C32 H32B 107.7 . . ?
H32A C32 H32B 107.1 . . ?
C39 C32 O4 118.4(13) . . ?
C39 C32 H32A 107.7 . . ?
C39 C32 H32B 107.7 . . ?
O2 C33 H33A 107.1 . . ?
O2 C33 H33B 113.0 . . ?
O2 C33 C41 113.4(9) . . ?
H33A C33 H33B 90.9 . . ?
C41 C33 H33A 98.6 . . ?
C41 C33 H33B 127.1 . . ?
O2 C34 H34A 101.9 . . ?
O2 C34 H34B 101.9 . . ?
H34A C34 H34B 104.7 . . ?
C41 C34 O2 140.4(18) . . ?
C41 C34 H34A 101.9 . . ?
C41 C34 H34B 101.9 . . ?
O4 C32A H32D 103.0 . . ?
O4 C32A H32C 103.0 . . ?
H32D C32A H32C 105.1 . . ?
C39A C32A O4 137(2) . . ?
C39A C32A H32D 103.0 . . ?
C39A C32A H32C 103.0 . . ?
O1 C36 H36A 110.0 . . ?
O1 C36 H36B 110.0 . . ?
O1 C36 C40 108.6(11) . . ?
H36A C36 H36B 108.4 . . ?
C40 C36 H36A 110.0 . . ?
C40 C36 H36B 110.0 . . ?
O1 C36A H36C 104.6 . . ?
O1 C36A H36D 104.6 . . ?
H36C C36A H36D 105.7 . . ?
C40 C36A O1 131(3) . . ?
C40 C36A H36C 104.6 . . ?
C40 C36A H36D 104.6 . . ?
C32A C39A H39A 107.2 . . ?
C32A C39A H39B 115.5 . . ?
C32A C39A H39C 120.2 . . ?
H39A C39A H39B 106.7 . . ?
H39A C39A H39C 98.7 . . ?
H39B C39A H39C 106.5 . . ?
C32 C39 H39D 109.5 . . ?
C32 C39 H39E 109.5 . . ?
C32 C39 H39F 109.5 . . ?
H39D C39 H39E 109.5 . . ?
H39D C39 H39F 109.5 . . ?
H39E C39 H39F 109.5 . . ?
C36 C40 H40D 121.3 . . ?
C36 C40 H40E 107.9 . . ?
C36 C40 H40F 98.8 . . ?
C36A C40 H40A 110.6 . . ?
C36A C40 H40B 113.2 . . ?
C36A C40 H40C 106.0 . . ?
H40D C40 H40E 105.8 . . ?
H40D C40 H40F 108.4 . . ?
H40E C40 H40F 115.2 . . ?
H40A C40 H40B 102.9 . . ?
H40A C40 H40C 124.1 . . ?
H40B C40 H40C 99.5 . . ?
C33 C41 H41A 108.0 . . ?
C33 C41 H41B 111.7 . . ?
C33 C41 H41C 108.7 . . ?
C34 C41 H41D 127.2 . . ?
C34 C41 H41E 103.9 . . ?
C34 C41 H41F 114.4 . . ?
H41A C41 H41B 109.4 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H41D C41 H41E 101.9 . . ?
H41D C41 H41F 100.4 . . ?
H41E C41 H41F 107.2 . . ?
C30 C42 H42A 105.8 . . ?
C30 C42 H42B 109.6 . . ?
C30 C42 H42C 112.9 . . ?
H42A C42 H42B 109.3 . . ?
H42A C42 H42C 109.7 . . ?
H42B C42 H42C 109.4 . . ?
C30A C42A H42D 93.2 . . ?
C30A C42A H42E 133.3 . . ?
C30A C42A H42F 100.9 . . ?
H42D C42A H42E 108.2 . . ?
H42D C42A H42F 113.7 . . ?
H42E C42A H42F 107.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al1 Al5 O8 Al4 -123.54(11) 3_666 . . . ?
Al1 Al5 O8 C9 73.9(4) 3_666 . . . ?
Al1 O1 C36 C40 -122.6(9) . . . . ?
Al1 O1 C36A C40 142(3) . . . . ?
Al1 O2 C33 C41 -112.4(8) . . . . ?
Al1 O2 C34 C41 131(2) . . . . ?
Al1 O7 C20A C19 93.9(7) 3_666 . . . ?
Al1 O7 C20 C19A -86.6(13) 3_666 . . . ?
Al1 O9 C16 C26 -89.6(10) . . . . ?
Al1 O9 C16A C26A 86.1(9) . . . . ?
Al1 O12 C2 O16 5.0(7) . . . . ?
Al1 O12 C2 C10 -176.6(4) . . . . ?
Al1 O13 C1 O10 6.5(6) . . . . ?
Al1 O13 C1 C8 -173.2(3) . . . . ?
Al2 Al1 O1 Al5 155.27(8) . . . 3_666 ?
Al2 Al1 O1 C36 6.1(7) . . . . ?
Al2 Al1 O1 C36A -64.5(15) . . . . ?
Al2 Al1 O2 C33 -156.7(6) . . . . ?
Al2 Al1 O2 C34 141.1(9) . . . . ?
Al2 Al3 O6 C7 -162.6(4) . . . . ?
Al2 O2 C33 C41 97.0(8) . . . . ?
Al2 O2 C34 C41 -97(3) . . . . ?
Al2 O4 C32 C39 108.1(13) . . . . ?
Al2 O4 C32A C39A 75(3) . . . . ?
Al2 O6 C7 C13 -79.8(5) . . . . ?
Al2 O9 C16 C26 138.4(8) . . . . ?
Al2 O9 C16A C26A -86.9(10) . . . . ?
Al2 O10 C1 O13 -5.1(7) . . . . ?
Al2 O10 C1 C8 174.6(3) . . . . ?
Al2 O18 C4 O19 -2.4(9) . . . . ?
Al2 O18 C4 C12 -179.6(5) . . . . ?
Al5 Al1 O1 C36 -149.2(7) 3_666 . . . ?
Al5 Al1 O1 C36A 140.3(15) 3_666 . . . ?
Al5 Al1 O2 Al2 153.02(8) 3_666 . . . ?
Al5 Al1 O2 C33 -3.7(6) 3_666 . . . ?
Al5 Al1 O2 C34 -65.9(9) 3_666 . . . ?
Al5 Al4 O3 Al3 -153.82(8) . . . . ?
Al5 Al4 O3 C15 -5.0(5) . . . . ?
Al5 Al4 O3 C15A 67.5(7) . . . . ?
Al5 Al4 O8 C9 162.6(5) . . . . ?
Al5 Al4 O11 Al3 125.41(12) . . . . ?
Al5 Al4 O11 C24A -58.8(6) . . . . ?
Al5 Al4 O11 C24 -106.1(6) . . . . ?
Al5 O1 C36 C40 95.2(10) 3_666 . . . ?
Al5 O1 C36A C40 -88(3) 3_666 . . . ?
Al5 O5 C30 C42 72.7(17) . . . . ?
Al5 O5 C30A C42A -125.6(16) . . . . ?
Al5 O7 C20A C19 -139.3(5) . . . . ?
Al5 O7 C20 C19A 98.6(11) . . . . ?
Al5 O8 C9 C14 78.5(5) . . . . ?
Al5 O16 C2 O12 -3.1(8) 3_666 . . . ?
Al5 O16 C2 C10 178.6(4) 3_666 . . . ?
Al5 O17 C5 O20 0.8(8) . . . . ?
Al5 O17 C5 C11 -179.4(4) . . . . ?
Al3 Al4 O3 C15 148.8(5) . . . . ?
Al3 Al4 O3 C15A -138.7(7) . . . . ?
Al3 Al4 O8 Al5 125.20(12) . . . . ?
Al3 Al4 O8 C9 -72.2(4) . . . . ?
Al3 Al4 O11 C24A 175.8(6) . . . . ?
Al3 Al4 O11 C24 128.5(7) . . . . ?
Al3 O3 C15 C28 -119.9(8) . . . . ?
Al3 O3 C15A C28 123.9(15) . . . . ?
Al3 O4 C32 C39 -101.3(13) . . . . ?
Al3 O4 C32A C39A -55(3) . . . . ?
Al3 O6 C7 C13 78.0(5) . . . . ?
Al3 O11 C24A C23A 86.6(7) . . . . ?
Al3 O11 C24 C23 -147.1(7) . . . . ?
Al3 O15 C3 O14 3.2(7) . . . . ?
Al3 O15 C3 C6 -176.9(3) . . . . ?
Al3 O19 C4 O18 2.3(9) . . . . ?
Al3 O19 C4 C12 179.5(5) . . . . ?
Al4 Al5 O8 C9 -162.5(5) . . . . ?
Al4 Al3 O6 Al2 -124.55(11) . . . . ?
Al4 Al3 O6 C7 72.9(4) . . . . ?
Al4 O3 C15 C28 99.1(9) . . . . ?
Al4 O3 C15A C28 -108.4(17) . . . . ?
Al4 O5 C30 C42 -156.6(15) . . . . ?
Al4 O5 C30A C42A 92.1(19) . . . . ?
Al4 O8 C9 C14 -79.3(6) . . . . ?
Al4 O11 C24A C23A -87.8(7) . . . . ?
Al4 O11 C24 C23 93.9(9) . . . . ?
Al4 O14 C3 O15 -2.0(7) . . . . ?
Al4 O14 C3 C6 178.2(3) . . . . ?
Al4 O20 C5 O17 -0.3(8) . . . . ?
Al4 O20 C5 C11 179.9(4) . . . . ?
O1 Al1 O2 Al2 114.43(12) . . . . ?
O1 Al1 O2 C33 -42.3(6) . . . . ?
O1 Al1 O2 C34 -104.5(9) . . . . ?
O1 Al5 O8 Al4 -111.77(12) 3_666 . . . ?
O1 Al5 O8 C9 85.7(4) 3_666 . . . ?
O2 Al1 O1 Al5 116.35(12) . . . 3_666 ?
O2 Al1 O1 C36 -32.9(6) . . . . ?
O2 Al1 O1 C36A -103.4(15) . . . . ?
O3 Al3 O6 Al2 -111.22(12) . . . . ?
O3 Al3 O6 C7 86.2(4) . . . . ?
O3 Al4 O8 Al5 112.55(13) . . . . ?
O3 Al4 O8 C9 -84.9(4) . . . . ?
O3 Al4 O11 Al3 17.53(13) . . . . ?
O3 Al4 O11 C24A -166.7(6) . . . . ?
O3 Al4 O11 C24 146.0(7) . . . . ?
O4 Al3 O6 Al2 -16.39(11) . . . . ?
O4 Al3 O6 C7 -179.0(4) . . . . ?
O5 Al5 O8 Al4 -17.04(11) . . . . ?
O5 Al5 O8 C9 -179.6(4) . . . . ?
O5 Al4 O3 Al3 -114.65(12) . . . . ?
O5 Al4 O3 C15 34.2(5) . . . . ?
O5 Al4 O3 C15A 106.6(7) . . . . ?
O5 Al4 O8 Al5 17.06(11) . . . . ?
O5 Al4 O8 C9 179.7(4) . . . . ?
O5 Al4 O11 Al3 113.06(14) . . . . ?
O5 Al4 O11 C24A -71.2(5) . . . . ?
O5 Al4 O11 C24 -118.5(6) . . . . ?
O7 Al1 O1 Al5 16.75(12) 3_666 . . 3_666 ?
O7 Al1 O1 C36 -132.5(6) 3_666 . . . ?
O7 Al1 O1 C36A 157.0(15) 3_666 . . . ?
O7 Al1 O2 Al2 -166.73(12) 3_666 . . . ?
O7 Al1 O2 C33 36.5(6) 3_666 . . . ?
O7 Al1 O2 C34 -25.7(9) 3_666 . . . ?
O8 Al4 O3 Al3 166.74(12) . . . . ?
O8 Al4 O3 C15 -44.4(5) . . . . ?
O8 Al4 O3 C15A 28.0(7) . . . . ?
O9 Al1 O1 Al5 -165.04(11) . . . 3_666 ?
O9 Al1 O1 C36 45.8(6) . . . . ?
O9 Al1 O1 C36A -24.8(15) . . . . ?
O9 Al1 O2 Al2 16.87(12) . . . . ?
O9 Al1 O2 C33 -139.9(6) . . . . ?
O9 Al1 O2 C34 157.9(9) . . . . ?
O11 Al4 O3 Al3 -17.53(13) . . . . ?
O11 Al4 O3 C15 131.3(5) . . . . ?
O11 Al4 O3 C15A -156.2(7) . . . . ?
O12 Al1 O1 Al5 -74.17(12) . . . 3_666 ?
O12 Al1 O1 C36 136.6(6) . . . . ?
O12 Al1 O1 C36A 66.1(15) . . . . ?
O12 Al1 O2 Al2 -5.7(7) . . . . ?
O12 Al1 O2 C33 -162.5(8) . . . . ?
O12 Al1 O2 C34 135.3(11) . . . . ?
O13 Al1 O1 Al5 -6.6(7) . . . 3_666 ?
O13 Al1 O1 C36 -155.8(8) . . . . ?
O13 Al1 O1 C36A 133.6(16) . . . . ?
O13 Al1 O2 Al2 -74.96(12) . . . . ?
O13 Al1 O2 C33 128.3(6) . . . . ?
O13 Al1 O2 C34 66.1(9) . . . . ?
O14 Al4 O3 Al3 75.76(13) . . . . ?
O14 Al4 O3 C15 -135.4(5) . . . . ?
O14 Al4 O3 C15A -62.9(7) . . . . ?
O14 Al4 O8 Al5 -157.74(13) . . . . ?
O14 Al4 O8 C9 4.9(4) . . . . ?
O14 Al4 O11 Al3 -71.36(15) . . . . ?
O14 Al4 O11 C24A 104.4(5) . . . . ?
O14 Al4 O11 C24 57.1(7) . . . . ?
O15 Al3 O6 Al2 158.98(12) . . . . ?
O15 Al3 O6 C7 -3.6(4) . . . . ?
O16 Al5 O8 Al4 158.61(13) 3_666 . . . ?
O16 Al5 O8 C9 -3.9(4) 3_666 . . . ?
O17 Al5 O8 Al4 71.98(13) . . . . ?
O17 Al5 O8 C9 -90.5(4) . . . . ?
O19 Al3 O6 Al2 72.16(15) . . . . ?
O19 Al3 O6 C7 -90.4(4) . . . . ?
O20 Al4 O3 Al3 9.9(8) . . . . ?
O20 Al4 O3 C15 158.7(8) . . . . ?
O20 Al4 O3 C15A -128.8(10) . . . . ?
O20 Al4 O8 Al5 -71.89(14) . . . . ?
O20 Al4 O8 C9 90.7(4) . . . . ?
O20 Al4 O11 Al3 -157.28(15) . . . . ?
O20 Al4 O11 C24A 18.5(6) . . . . ?
O20 Al4 O11 C24 -28.8(7) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.120 0.478 0.231 11.5 0.3 ?
2 0.120 0.522 0.769 11.5 0.3 ?
3 0.380 0.022 0.731 11.5 0.3 ?
4 0.620 -0.022 0.269 11.5 0.3 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.385
_oxdiff_exptl_absorpt_empirical_full_min 0.403

