# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_ga_test
_database_code_depnum_ccdc_archive 'CCDC 1516030'
_audit_update_record             
;
2016-11-09 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H60 Ga O6'
_chemical_formula_weight         730.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   12.7500(16)
_cell_length_b                   13.1264(16)
_cell_length_c                   13.4477(16)
_cell_angle_alpha                76.352(5)
_cell_angle_beta                 77.706(5)
_cell_angle_gamma                74.690(5)
_cell_volume                     2082.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8102
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      29.12

_exptl_crystal_description       Block
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_F_000             782
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.386
_exptl_crystal_size_mid          0.335
_exptl_crystal_size_min          0.188
_exptl_absorpt_coefficient_mu    0.703
_shelx_estimated_absorpt_T_min   0.773
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.7731
_exptl_absorpt_correction_T_max  0.8792
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40873
_diffrn_reflns_av_unetI/netI     0.0712
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.017
_diffrn_reflns_theta_max         29.188
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.803
_diffrn_reflns_point_group_measured_fraction_full 0.843
_reflns_number_total             18099
_reflns_number_gt                16504
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.614
_reflns_Friedel_fraction_max     0.611
_reflns_Friedel_fraction_full    0.689

_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.
;

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0479P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.093(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         18099
_refine_ls_number_parameters     883
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.0997
_refine_ls_wR_factor_gt          0.0970
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Ga1 Ga 0.72066(2) 0.58231(2) 0.54825(2) 0.01559(9) Uani 1 1 d . . . . .
Ga2 Ga 1.18766(2) 0.09712(2) 1.06002(2) 0.01581(9) Uani 1 1 d . . . . .
O11 O 0.7713(2) 0.5226(2) 0.68271(19) 0.0158(5) Uani 1 1 d . . . . .
O12 O 0.5872(2) 0.5296(2) 0.62234(19) 0.0161(5) Uani 1 1 d . . . . .
O31 O 0.6657(2) 0.7274(2) 0.57849(19) 0.0190(5) Uani 1 1 d . . . . .
O32 O 0.6445(2) 0.6467(2) 0.42668(19) 0.0184(5) Uani 1 1 d . . . . .
O51 O 0.8647(2) 0.61119(18) 0.47883(18) 0.0167(5) Uani 1 1 d . . . . .
O52 O 0.77924(19) 0.44796(19) 0.49260(18) 0.0156(5) Uani 1 1 d . . . . .
O111 O 1.2253(2) 0.0396(2) 1.20009(19) 0.0180(5) Uani 1 1 d . . . . .
O112 O 1.0626(2) 0.02741(19) 1.11615(18) 0.0169(5) Uani 1 1 d . . . . .
O131 O 1.1131(2) 0.2399(2) 1.09003(18) 0.0179(5) Uani 1 1 d . . . . .
O132 O 1.1318(2) 0.1603(2) 0.92688(19) 0.0163(5) Uani 1 1 d . . . . .
O151 O 1.3275(2) 0.1413(2) 1.0090(2) 0.0187(5) Uani 1 1 d . . . . .
O152 O 1.2692(2) -0.03147(19) 0.99837(19) 0.0169(5) Uani 1 1 d . . . . .
C11 C 0.6987(2) 0.4805(2) 0.7504(2) 0.0140(6) Uani 1 1 d . . . . .
C12 C 0.5946(3) 0.4854(2) 0.7177(2) 0.0145(6) Uani 1 1 d . . . . .
C13 C 0.5097(3) 0.4430(2) 0.7906(3) 0.0162(6) Uani 1 1 d . . . . .
C14 C 0.5310(3) 0.4017(3) 0.8898(3) 0.0175(6) Uani 1 1 d . . . . .
H14A H 0.4738 0.3774 0.9402 0.021 Uiso 1 1 calc R U . . .
C15 C 0.6336(3) 0.3927(3) 0.9228(3) 0.0169(6) Uani 1 1 d . . . . .
C16 C 0.7156(3) 0.4317(3) 0.8533(2) 0.0171(6) Uani 1 1 d . . . . .
H16A H 0.7839 0.4260 0.8740 0.021 Uiso 1 1 calc R U . . .
C17 C 0.6466(3) 0.3455(3) 1.0359(3) 0.0209(7) Uani 1 1 d . . . . .
C18 C 0.5780(3) 0.4280(3) 1.1026(3) 0.0336(9) Uani 1 1 d . . . . .
H18A H 0.6036 0.4951 1.0792 0.050 Uiso 1 1 calc R U . . .
H18B H 0.5002 0.4421 1.0958 0.050 Uiso 1 1 calc R U . . .
H18C H 0.5864 0.3993 1.1754 0.050 Uiso 1 1 calc R U . . .
C19 C 0.6064(3) 0.2411(3) 1.0725(3) 0.0295(8) Uani 1 1 d . . . . .
H19A H 0.6155 0.2122 1.1451 0.044 Uiso 1 1 calc R U . . .
H19B H 0.5285 0.2554 1.0663 0.044 Uiso 1 1 calc R U . . .
H19C H 0.6496 0.1887 1.0297 0.044 Uiso 1 1 calc R U . . .
C20 C 0.7671(3) 0.3193(3) 1.0516(3) 0.0294(8) Uani 1 1 d . . . . .
H20A H 0.7958 0.3848 1.0288 0.044 Uiso 1 1 calc R U . . .
H20B H 0.7718 0.2913 1.1252 0.044 Uiso 1 1 calc R U . . .
H20C H 0.8108 0.2652 1.0109 0.044 Uiso 1 1 calc R U . . .
C21 C 0.4016(3) 0.4451(3) 0.7559(3) 0.0214(7) Uani 1 1 d . . . . .
C22 C 0.3444(3) 0.5619(3) 0.7122(3) 0.0267(8) Uani 1 1 d . . . . .
H22A H 0.3945 0.5933 0.6544 0.040 Uiso 1 1 calc R U . . .
H22B H 0.2774 0.5616 0.6878 0.040 Uiso 1 1 calc R U . . .
H22C H 0.3251 0.6047 0.7669 0.040 Uiso 1 1 calc R U . . .
C23 C 0.3208(3) 0.3997(3) 0.8454(3) 0.0300(8) Uani 1 1 d . . . . .
H23A H 0.2532 0.4025 0.8203 0.045 Uiso 1 1 calc R U . . .
H23B H 0.3540 0.3250 0.8736 0.045 Uiso 1 1 calc R U . . .
H23C H 0.3031 0.4426 0.8998 0.045 Uiso 1 1 calc R U . . .
C24 C 0.4288(3) 0.3773(3) 0.6703(3) 0.0313(9) Uani 1 1 d . . . . .
H24A H 0.4808 0.4062 0.6126 0.047 Uiso 1 1 calc R U . . .
H24B H 0.4618 0.3025 0.6986 0.047 Uiso 1 1 calc R U . . .
H24C H 0.3609 0.3803 0.6455 0.047 Uiso 1 1 calc R U . . .
C31 C 0.6076(3) 0.7910(3) 0.5106(2) 0.0170(6) Uani 1 1 d . . . . .
C32 C 0.5959(3) 0.7456(3) 0.4250(2) 0.0156(6) Uani 1 1 d . . . . .
C33 C 0.5343(3) 0.8116(3) 0.3465(2) 0.0162(6) Uani 1 1 d . . . . .
C34 C 0.4875(3) 0.9159(3) 0.3569(3) 0.0186(7) Uani 1 1 d . . . . .
H34A H 0.4453 0.9604 0.3059 0.022 Uiso 1 1 calc R U . . .
C35 C 0.4981(3) 0.9629(3) 0.4407(3) 0.0187(7) Uani 1 1 d . . . . .
C36 C 0.5578(3) 0.8993(3) 0.5160(3) 0.0201(7) Uani 1 1 d . . . . .
H36A H 0.5654 0.9286 0.5717 0.024 Uiso 1 1 calc R U . . .
C37 C 0.4440(3) 1.0815(3) 0.4399(3) 0.0212(7) Uani 1 1 d . . . . .
C38 C 0.4615(3) 1.1189(3) 0.5342(3) 0.0308(9) Uani 1 1 d . . . . .
H38A H 0.4257 1.1952 0.5309 0.046 Uiso 1 1 calc R U . . .
H38B H 0.4294 1.0766 0.5982 0.046 Uiso 1 1 calc R U . . .
H38C H 0.5406 1.1088 0.5336 0.046 Uiso 1 1 calc R U . . .
C39 C 0.4956(3) 1.1483(3) 0.3410(3) 0.0287(8) Uani 1 1 d . . . . .
H39A H 0.4617 1.2248 0.3393 0.043 Uiso 1 1 calc R U . . .
H39B H 0.5750 1.1358 0.3404 0.043 Uiso 1 1 calc R U . . .
H39C H 0.4831 1.1270 0.2802 0.043 Uiso 1 1 calc R U . . .
C40 C 0.3195(3) 1.1010(3) 0.4404(3) 0.0258(8) Uani 1 1 d . . . . .
H40A H 0.2852 1.1773 0.4399 0.039 Uiso 1 1 calc R U . . .
H40B H 0.3073 1.0808 0.3788 0.039 Uiso 1 1 calc R U . . .
H40C H 0.2865 1.0573 0.5029 0.039 Uiso 1 1 calc R U . . .
C41 C 0.5202(3) 0.7636(3) 0.2579(3) 0.0204(7) Uani 1 1 d . . . . .
C42 C 0.4621(4) 0.8512(3) 0.1768(3) 0.0382(11) Uani 1 1 d . . . . .
H42A H 0.5062 0.9053 0.1476 0.057 Uiso 1 1 calc R U . . .
H42B H 0.4538 0.8185 0.1213 0.057 Uiso 1 1 calc R U . . .
H42C H 0.3893 0.8855 0.2098 0.057 Uiso 1 1 calc R U . . .
C43 C 0.4510(3) 0.6795(4) 0.3031(3) 0.0343(9) Uani 1 1 d . . . . .
H43A H 0.3798 0.7131 0.3397 0.051 Uiso 1 1 calc R U . . .
H43B H 0.4388 0.6502 0.2469 0.051 Uiso 1 1 calc R U . . .
H43C H 0.4899 0.6212 0.3517 0.051 Uiso 1 1 calc R U . . .
C44 C 0.6314(3) 0.7112(3) 0.2007(3) 0.0260(8) Uani 1 1 d . . . . .
H44A H 0.6757 0.7652 0.1718 0.039 Uiso 1 1 calc R U . . .
H44B H 0.6703 0.6529 0.2493 0.039 Uiso 1 1 calc R U . . .
H44C H 0.6193 0.6820 0.1445 0.039 Uiso 1 1 calc R U . . .
C51 C 0.9226(3) 0.5375(2) 0.4266(2) 0.0157(6) Uani 1 1 d . . . . .
C52 C 0.8736(3) 0.4457(3) 0.4348(2) 0.0155(6) Uani 1 1 d . . . . .
C53 C 0.9318(3) 0.3609(3) 0.3801(2) 0.0168(6) Uani 1 1 d . . . . .
C54 C 1.0332(3) 0.3688(3) 0.3240(3) 0.0183(6) Uani 1 1 d . . . . .
H54A H 1.0725 0.3132 0.2871 0.022 Uiso 1 1 calc R U . . .
C55 C 1.0839(3) 0.4569(3) 0.3176(3) 0.0195(7) Uani 1 1 d . . . . .
C56 C 1.0266(3) 0.5398(3) 0.3678(3) 0.0188(7) Uani 1 1 d . . . . .
H56A H 1.0581 0.5993 0.3623 0.023 Uiso 1 1 calc R U . . .
C57 C 1.2014(3) 0.4572(3) 0.2602(3) 0.0237(7) Uani 1 1 d . . . . .
C58 C 1.2013(4) 0.5604(4) 0.1791(4) 0.0460(12) Uani 1 1 d . . . . .
H58A H 1.2765 0.5604 0.1425 0.069 Uiso 1 1 calc R U . . .
H58B H 1.1535 0.5644 0.1294 0.069 Uiso 1 1 calc R U . . .
H58C H 1.1738 0.6227 0.2133 0.069 Uiso 1 1 calc R U . . .
C59 C 1.2520(3) 0.3613(3) 0.2042(3) 0.0333(9) Uani 1 1 d . . . . .
H59A H 1.2530 0.2938 0.2548 0.050 Uiso 1 1 calc R U . . .
H59B H 1.2077 0.3644 0.1519 0.050 Uiso 1 1 calc R U . . .
H59C H 1.3274 0.3647 0.1705 0.050 Uiso 1 1 calc R U . . .
C60 C 1.2751(3) 0.4496(3) 0.3396(3) 0.0328(9) Uani 1 1 d . . . . .
H60A H 1.2744 0.3830 0.3911 0.049 Uiso 1 1 calc R U . . .
H60B H 1.3507 0.4494 0.3039 0.049 Uiso 1 1 calc R U . . .
H60C H 1.2474 0.5115 0.3743 0.049 Uiso 1 1 calc R U . . .
C61 C 0.8775(3) 0.2672(3) 0.3862(3) 0.0210(7) Uani 1 1 d . . . . .
C62 C 0.9513(4) 0.1872(3) 0.3221(3) 0.0380(10) Uani 1 1 d . . . . .
H62A H 0.9654 0.2235 0.2496 0.057 Uiso 1 1 calc R U . . .
H62B H 1.0212 0.1575 0.3486 0.057 Uiso 1 1 calc R U . . .
H62C H 0.9149 0.1288 0.3265 0.057 Uiso 1 1 calc R U . . .
C63 C 0.8570(4) 0.2082(3) 0.4988(3) 0.0309(9) Uani 1 1 d . . . . .
H63A H 0.8093 0.2587 0.5417 0.046 Uiso 1 1 calc R U . . .
H63B H 0.8211 0.1497 0.5024 0.046 Uiso 1 1 calc R U . . .
H63C H 0.9274 0.1784 0.5245 0.046 Uiso 1 1 calc R U . . .
C64 C 0.7673(3) 0.3128(3) 0.3453(3) 0.0322(9) Uani 1 1 d . . . . .
H64A H 0.7196 0.3646 0.3868 0.048 Uiso 1 1 calc R U . . .
H64B H 0.7809 0.3489 0.2727 0.048 Uiso 1 1 calc R U . . .
H64C H 0.7314 0.2539 0.3503 0.048 Uiso 1 1 calc R U . . .
C111 C 1.1589(3) -0.0207(3) 1.2557(2) 0.0150(6) Uani 1 1 d . . . . .
C112 C 1.0681(2) -0.0269(2) 1.2087(2) 0.0140(6) Uani 1 1 d . . . . .
C113 C 0.9907(3) -0.0892(3) 1.2668(2) 0.0166(6) Uani 1 1 d . . . . .
C114 C 1.0084(3) -0.1415(3) 1.3652(3) 0.0195(7) Uani 1 1 d . . . . .
H11A H 0.9585 -0.1841 1.4047 0.023 Uiso 1 1 calc R U . . .
C115 C 1.0979(3) -0.1360(3) 1.4127(2) 0.0175(6) Uani 1 1 d . . . . .
C116 C 1.1717(3) -0.0775(3) 1.3569(2) 0.0177(6) Uani 1 1 d . . . . .
H11B H 1.2322 -0.0748 1.3863 0.021 Uiso 1 1 calc R U . . .
C117 C 1.1020(3) -0.1921(3) 1.5254(3) 0.0204(7) Uani 1 1 d . . . . .
C118 C 1.1035(3) -0.3125(3) 1.5388(3) 0.0258(8) Uani 1 1 d . . . . .
H11F H 1.1062 -0.3473 1.6114 0.039 Uiso 1 1 calc R U . . .
H11G H 1.0369 -0.3198 1.5185 0.039 Uiso 1 1 calc R U . . .
H11H H 1.1686 -0.3468 1.4948 0.039 Uiso 1 1 calc R U . . .
C119 C 1.2036(3) -0.1831(3) 1.5637(3) 0.0304(9) Uani 1 1 d . . . . .
H11C H 1.2028 -0.2201 1.6362 0.046 Uiso 1 1 calc R U . . .
H11D H 1.2705 -0.2163 1.5211 0.046 Uiso 1 1 calc R U . . .
H11E H 1.2024 -0.1070 1.5584 0.046 Uiso 1 1 calc R U . . .
C120 C 0.9980(3) -0.1378(3) 1.5924(3) 0.0331(9) Uani 1 1 d . . . . .
H12A H 0.9986 -0.1724 1.6654 0.050 Uiso 1 1 calc R U . . .
H12B H 0.9969 -0.0614 1.5842 0.050 Uiso 1 1 calc R U . . .
H12C H 0.9323 -0.1451 1.5703 0.050 Uiso 1 1 calc R U . . .
C121 C 0.8948(3) -0.0960(3) 1.2186(3) 0.0230(7) Uani 1 1 d . . . . .
C122 C 0.9411(4) -0.1479(3) 1.1231(3) 0.0367(10) Uani 1 1 d . . . . .
H12J H 0.9902 -0.1061 1.0742 0.055 Uiso 1 1 calc R U . . .
H12K H 0.9824 -0.2216 1.1442 0.055 Uiso 1 1 calc R U . . .
H12L H 0.8803 -0.1491 1.0897 0.055 Uiso 1 1 calc R U . . .
C123 C 0.8247(3) 0.0171(3) 1.1854(3) 0.0285(8) Uani 1 1 d . . . . .
H12G H 0.8709 0.0610 1.1353 0.043 Uiso 1 1 calc R U . . .
H12H H 0.7646 0.0118 1.1534 0.043 Uiso 1 1 calc R U . . .
H12I H 0.7940 0.0506 1.2463 0.043 Uiso 1 1 calc R U . . .
C124 C 0.8183(4) -0.1592(4) 1.2957(4) 0.0474(13) Uani 1 1 d . . . . .
H12D H 0.7894 -0.1249 1.3563 0.071 Uiso 1 1 calc R U . . .
H12E H 0.7570 -0.1605 1.2631 0.071 Uiso 1 1 calc R U . . .
H12F H 0.8591 -0.2330 1.3176 0.071 Uiso 1 1 calc R U . . .
C131 C 1.0775(3) 0.3058(3) 1.0102(2) 0.0164(6) Uani 1 1 d . . . . .
C132 C 1.0894(3) 0.2609(2) 0.9176(2) 0.0147(6) Uani 1 1 d . . . . .
C133 C 1.0555(3) 0.3289(3) 0.8245(3) 0.0170(6) Uani 1 1 d . . . . .
C134 C 1.0103(3) 0.4356(3) 0.8289(3) 0.0193(7) Uani 1 1 d . . . . .
H13H H 0.9877 0.4822 0.7678 0.023 Uiso 1 1 calc R U . . .
C135 C 0.9947(3) 0.4818(3) 0.9200(3) 0.0205(7) Uani 1 1 d . . . . .
C136 C 1.0285(3) 0.4163(3) 1.0092(3) 0.0187(7) Uani 1 1 d . . . . .
H13A H 1.0190 0.4451 1.0698 0.022 Uiso 1 1 calc R U . . .
C137 C 0.9458(3) 0.6013(3) 0.9155(3) 0.0252(8) Uani 1 1 d . . . . .
C138 C 0.8697(5) 0.6501(4) 0.8332(5) 0.070(2) Uani 1 1 d . . . . .
H13E H 0.9100 0.6356 0.7654 0.105 Uiso 1 1 calc R U . . .
H13F H 0.8055 0.6178 0.8520 0.105 Uiso 1 1 calc R U . . .
H13G H 0.8453 0.7280 0.8297 0.105 Uiso 1 1 calc R U . . .
C139 C 0.8833(5) 0.6239(4) 1.0203(4) 0.0625(18) Uani 1 1 d . . . . .
H13B H 0.8528 0.7014 1.0150 0.094 Uiso 1 1 calc R U . . .
H13C H 0.8232 0.5858 1.0421 0.094 Uiso 1 1 calc R U . . .
H13D H 0.9335 0.5991 1.0714 0.094 Uiso 1 1 calc R U . . .
C140 C 1.0402(4) 0.6602(3) 0.8865(4) 0.0427(11) Uani 1 1 d . . . . .
H14H H 1.0825 0.6473 0.8189 0.064 Uiso 1 1 calc R U . . .
H14I H 1.0099 0.7376 0.8829 0.064 Uiso 1 1 calc R U . . .
H14J H 1.0886 0.6334 0.9392 0.064 Uiso 1 1 calc R U . . .
C141 C 1.0678(3) 0.2818(3) 0.7280(3) 0.0210(7) Uani 1 1 d . . . . .
C142 C 1.0397(4) 0.3703(3) 0.6339(3) 0.0367(10) Uani 1 1 d . . . . .
H14K H 1.0484 0.3375 0.5734 0.055 Uiso 1 1 calc R U . . .
H14L H 0.9633 0.4103 0.6489 0.055 Uiso 1 1 calc R U . . .
H14M H 1.0893 0.4196 0.6194 0.055 Uiso 1 1 calc R U . . .
C143 C 0.9875(3) 0.2066(4) 0.7511(3) 0.0352(10) Uani 1 1 d . . . . .
H14E H 0.9938 0.1753 0.6902 0.053 Uiso 1 1 calc R U . . .
H14F H 1.0055 0.1490 0.8103 0.053 Uiso 1 1 calc R U . . .
H14G H 0.9119 0.2478 0.7676 0.053 Uiso 1 1 calc R U . . .
C144 C 1.1864(3) 0.2181(3) 0.6994(3) 0.0230(7) Uani 1 1 d . . . . .
H14B H 1.1917 0.1889 0.6373 0.034 Uiso 1 1 calc R U . . .
H14C H 1.2374 0.2659 0.6855 0.034 Uiso 1 1 calc R U . . .
H14D H 1.2055 0.1589 0.7570 0.034 Uiso 1 1 calc R U . . .
C151 C 1.3996(3) 0.0754(3) 0.9570(2) 0.0155(6) Uani 1 1 d . . . . .
C152 C 1.3653(3) -0.0214(3) 0.9508(2) 0.0164(6) Uani 1 1 d . . . . .
C153 C 1.4407(3) -0.0976(3) 0.8929(3) 0.0190(7) Uani 1 1 d . . . . .
C154 C 1.5412(3) -0.0761(3) 0.8502(3) 0.0210(7) Uani 1 1 d . . . . .
H15B H 1.5926 -0.1273 0.8142 0.025 Uiso 1 1 calc R U . . .
C155 C 1.5758(3) 0.0183(3) 0.8553(2) 0.0181(6) Uani 1 1 d . . . . .
C156 C 1.5041(3) 0.0922(3) 0.9079(3) 0.0183(6) Uani 1 1 d . . . . .
H15A H 1.5249 0.1554 0.9113 0.022 Uiso 1 1 calc R U . . .
C157 C 1.6922(3) 0.0310(3) 0.8060(3) 0.0206(7) Uani 1 1 d . . . . .
C158 C 1.7013(3) 0.1491(3) 0.7809(3) 0.0308(9) Uani 1 1 d . . . . .
H15F H 1.7771 0.1535 0.7494 0.046 Uiso 1 1 calc R U . . .
H15G H 1.6511 0.1911 0.7324 0.046 Uiso 1 1 calc R U . . .
H15H H 1.6814 0.1780 0.8449 0.046 Uiso 1 1 calc R U . . .
C159 C 1.7698(3) -0.0333(4) 0.8838(3) 0.0376(10) Uani 1 1 d . . . . .
H15C H 1.8454 -0.0267 0.8541 0.056 Uiso 1 1 calc R U . . .
H15D H 1.7470 -0.0049 0.9482 0.056 Uiso 1 1 calc R U . . .
H15E H 1.7664 -0.1092 0.8987 0.056 Uiso 1 1 calc R U . . .
C160 C 1.7295(3) -0.0124(3) 0.7041(3) 0.0328(9) Uani 1 1 d . . . . .
H16E H 1.8043 -0.0033 0.6743 0.049 Uiso 1 1 calc R U . . .
H16F H 1.7288 -0.0890 0.7183 0.049 Uiso 1 1 calc R U . . .
H16G H 1.6792 0.0273 0.6550 0.049 Uiso 1 1 calc R U . . .
C161 C 1.4030(3) -0.1940(3) 0.8767(3) 0.0219(7) Uani 1 1 d . . . . .
C162 C 1.3073(4) -0.1501(3) 0.8146(3) 0.0334(9) Uani 1 1 d . . . . .
H16K H 1.3313 -0.1052 0.7487 0.050 Uiso 1 1 calc R U . . .
H16L H 1.2840 -0.2103 0.8010 0.050 Uiso 1 1 calc R U . . .
H16M H 1.2454 -0.1068 0.8546 0.050 Uiso 1 1 calc R U . . .
C163 C 1.4966(3) -0.2662(3) 0.8156(3) 0.0345(9) Uani 1 1 d . . . . .
H16H H 1.5226 -0.2235 0.7490 0.052 Uiso 1 1 calc R U . . .
H16I H 1.5574 -0.2965 0.8554 0.052 Uiso 1 1 calc R U . . .
H16J H 1.4695 -0.3247 0.8033 0.052 Uiso 1 1 calc R U . . .
C164 C 1.3653(3) -0.2641(3) 0.9797(3) 0.0265(8) Uani 1 1 d . . . . .
H16B H 1.3053 -0.2202 1.0207 0.040 Uiso 1 1 calc R U . . .
H16C H 1.3393 -0.3226 0.9661 0.040 Uiso 1 1 calc R U . . .
H16D H 1.4272 -0.2945 1.0183 0.040 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
Ga1 O31 1.955(2) . ?
Ga1 O51 1.964(2) . ?
Ga1 O11 1.965(2) . ?
Ga1 O52 1.979(2) . ?
Ga1 O32 1.980(2) . ?
Ga1 O12 1.985(3) . ?
Ga2 O151 1.955(3) . ?
Ga2 O131 1.958(2) . ?
Ga2 O111 1.968(2) . ?
Ga2 O112 1.970(2) . ?
Ga2 O132 1.983(2) . ?
Ga2 O152 1.996(2) . ?
O11 C11 1.291(4) . ?
O12 C12 1.289(4) . ?
O31 C31 1.296(4) . ?
O32 C32 1.280(4) . ?
O51 C51 1.302(4) . ?
O52 C52 1.283(4) . ?
O111 C111 1.307(4) . ?
O112 C112 1.286(4) . ?
O131 C131 1.291(4) . ?
O132 C132 1.275(4) . ?
O151 C151 1.295(4) . ?
O152 C152 1.281(4) . ?
C11 C16 1.417(4) . ?
C11 C12 1.466(4) . ?
C12 C13 1.431(4) . ?
C13 C14 1.372(4) . ?
C13 C21 1.538(4) . ?
C14 C15 1.437(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.367(5) . ?
C15 C17 1.527(4) . ?
C16 H16A 0.9500 . ?
C17 C19 1.526(5) . ?
C17 C20 1.532(5) . ?
C17 C18 1.539(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.524(5) . ?
C21 C24 1.545(5) . ?
C21 C22 1.547(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C31 C36 1.408(5) . ?
C31 C32 1.465(4) . ?
C32 C33 1.430(4) . ?
C33 C34 1.368(5) . ?
C33 C41 1.535(4) . ?
C34 C35 1.451(5) . ?
C34 H34A 0.9500 . ?
C35 C36 1.377(4) . ?
C35 C37 1.526(4) . ?
C36 H36A 0.9500 . ?
C37 C39 1.534(5) . ?
C37 C40 1.539(5) . ?
C37 C38 1.541(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C43 1.529(5) . ?
C41 C44 1.531(5) . ?
C41 C42 1.537(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C51 C56 1.397(4) . ?
C51 C52 1.471(4) . ?
C52 C53 1.431(5) . ?
C53 C54 1.367(5) . ?
C53 C61 1.542(5) . ?
C54 C55 1.445(5) . ?
C54 H54A 0.9500 . ?
C55 C56 1.374(5) . ?
C55 C57 1.533(5) . ?
C56 H56A 0.9500 . ?
C57 C58 1.525(5) . ?
C57 C60 1.537(5) . ?
C57 C59 1.543(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.513(5) . ?
C61 C63 1.533(5) . ?
C61 C64 1.537(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C111 C116 1.408(4) . ?
C111 C112 1.461(4) . ?
C112 C113 1.432(4) . ?
C113 C114 1.375(4) . ?
C113 C121 1.532(4) . ?
C114 C115 1.446(4) . ?
C114 H11A 0.9500 . ?
C115 C116 1.359(5) . ?
C115 C117 1.527(4) . ?
C116 H11B 0.9500 . ?
C117 C119 1.534(5) . ?
C117 C120 1.540(5) . ?
C117 C118 1.543(5) . ?
C118 H11F 0.9800 . ?
C118 H11G 0.9800 . ?
C118 H11H 0.9800 . ?
C119 H11C 0.9800 . ?
C119 H11D 0.9800 . ?
C119 H11E 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 C124 1.518(5) . ?
C121 C122 1.529(5) . ?
C121 C123 1.536(5) . ?
C122 H12J 0.9800 . ?
C122 H12K 0.9800 . ?
C122 H12L 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
C131 C136 1.418(4) . ?
C131 C132 1.462(4) . ?
C132 C133 1.433(4) . ?
C133 C134 1.377(5) . ?
C133 C141 1.526(4) . ?
C134 C135 1.447(5) . ?
C134 H13H 0.9500 . ?
C135 C136 1.379(5) . ?
C135 C137 1.519(5) . ?
C136 H13A 0.9500 . ?
C137 C139 1.518(6) . ?
C137 C140 1.532(6) . ?
C137 C138 1.540(5) . ?
C138 H13E 0.9800 . ?
C138 H13F 0.9800 . ?
C138 H13G 0.9800 . ?
C139 H13B 0.9800 . ?
C139 H13C 0.9800 . ?
C139 H13D 0.9800 . ?
C140 H14H 0.9800 . ?
C140 H14I 0.9800 . ?
C140 H14J 0.9800 . ?
C141 C142 1.536(5) . ?
C141 C144 1.539(5) . ?
C141 C143 1.541(5) . ?
C142 H14K 0.9800 . ?
C142 H14L 0.9800 . ?
C142 H14M 0.9800 . ?
C143 H14E 0.9800 . ?
C143 H14F 0.9800 . ?
C143 H14G 0.9800 . ?
C144 H14B 0.9800 . ?
C144 H14C 0.9800 . ?
C144 H14D 0.9800 . ?
C151 C156 1.404(4) . ?
C151 C152 1.473(4) . ?
C152 C153 1.439(5) . ?
C153 C154 1.362(5) . ?
C153 C161 1.541(5) . ?
C154 C155 1.441(5) . ?
C154 H15B 0.9500 . ?
C155 C156 1.362(5) . ?
C155 C157 1.526(5) . ?
C156 H15A 0.9500 . ?
C157 C158 1.537(5) . ?
C157 C159 1.540(5) . ?
C157 C160 1.541(5) . ?
C158 H15F 0.9800 . ?
C158 H15G 0.9800 . ?
C158 H15H 0.9800 . ?
C159 H15C 0.9800 . ?
C159 H15D 0.9800 . ?
C159 H15E 0.9800 . ?
C160 H16E 0.9800 . ?
C160 H16F 0.9800 . ?
C160 H16G 0.9800 . ?
C161 C164 1.532(5) . ?
C161 C163 1.532(5) . ?
C161 C162 1.534(5) . ?
C162 H16K 0.9800 . ?
C162 H16L 0.9800 . ?
C162 H16M 0.9800 . ?
C163 H16H 0.9800 . ?
C163 H16I 0.9800 . ?
C163 H16J 0.9800 . ?
C164 H16B 0.9800 . ?
C164 H16C 0.9800 . ?
C164 H16D 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O31 Ga1 O51 92.62(10) . . ?
O31 Ga1 O11 93.24(10) . . ?
O51 Ga1 O11 92.99(10) . . ?
O31 Ga1 O52 170.23(10) . . ?
O51 Ga1 O52 82.58(10) . . ?
O11 Ga1 O52 95.50(10) . . ?
O31 Ga1 O32 82.78(10) . . ?
O51 Ga1 O32 95.93(10) . . ?
O11 Ga1 O32 170.38(10) . . ?
O52 Ga1 O32 89.23(10) . . ?
O31 Ga1 O12 95.35(11) . . ?
O51 Ga1 O12 171.23(10) . . ?
O11 Ga1 O12 82.92(10) . . ?
O52 Ga1 O12 90.06(10) . . ?
O32 Ga1 O12 88.72(10) . . ?
O151 Ga2 O131 91.55(11) . . ?
O151 Ga2 O111 91.94(10) . . ?
O131 Ga2 O111 93.93(10) . . ?
O151 Ga2 O112 170.15(10) . . ?
O131 Ga2 O112 97.41(10) . . ?
O111 Ga2 O112 83.39(10) . . ?
O151 Ga2 O132 93.47(11) . . ?
O131 Ga2 O132 82.04(10) . . ?
O111 Ga2 O132 173.34(11) . . ?
O112 Ga2 O132 91.83(10) . . ?
O151 Ga2 O152 82.63(10) . . ?
O131 Ga2 O152 167.77(10) . . ?
O111 Ga2 O152 97.00(10) . . ?
O112 Ga2 O152 89.31(10) . . ?
O132 Ga2 O152 87.56(10) . . ?
C11 O11 Ga1 111.8(2) . . ?
C12 O12 Ga1 112.3(2) . . ?
C31 O31 Ga1 112.1(2) . . ?
C32 O32 Ga1 112.7(2) . . ?
C51 O51 Ga1 112.5(2) . . ?
C52 O52 Ga1 112.7(2) . . ?
C111 O111 Ga2 111.0(2) . . ?
C112 O112 Ga2 112.2(2) . . ?
C131 O131 Ga2 112.4(2) . . ?
C132 O132 Ga2 112.8(2) . . ?
C151 O151 Ga2 113.2(2) . . ?
C152 O152 Ga2 111.6(2) . . ?
O11 C11 C16 122.8(3) . . ?
O11 C11 C12 117.5(3) . . ?
C16 C11 C12 119.7(3) . . ?
O12 C12 C13 124.8(3) . . ?
O12 C12 C11 115.4(3) . . ?
C13 C12 C11 119.8(3) . . ?
C14 C13 C12 116.6(3) . . ?
C14 C13 C21 123.4(3) . . ?
C12 C13 C21 120.0(3) . . ?
C13 C14 C15 124.6(3) . . ?
C13 C14 H14A 117.7 . . ?
C15 C14 H14A 117.7 . . ?
C16 C15 C14 119.0(3) . . ?
C16 C15 C17 121.5(3) . . ?
C14 C15 C17 119.4(3) . . ?
C15 C16 C11 120.1(3) . . ?
C15 C16 H16A 119.9 . . ?
C11 C16 H16A 119.9 . . ?
C19 C17 C15 110.7(3) . . ?
C19 C17 C20 107.2(3) . . ?
C15 C17 C20 111.9(3) . . ?
C19 C17 C18 109.3(3) . . ?
C15 C17 C18 108.5(3) . . ?
C20 C17 C18 109.1(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 C13 111.9(3) . . ?
C23 C21 C24 109.2(3) . . ?
C13 C21 C24 108.5(3) . . ?
C23 C21 C22 107.5(3) . . ?
C13 C21 C22 110.4(3) . . ?
C24 C21 C22 109.2(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O31 C31 C36 123.0(3) . . ?
O31 C31 C32 116.9(3) . . ?
C36 C31 C32 120.1(3) . . ?
O32 C32 C33 124.6(3) . . ?
O32 C32 C31 115.5(3) . . ?
C33 C32 C31 119.9(3) . . ?
C34 C33 C32 117.0(3) . . ?
C34 C33 C41 123.1(3) . . ?
C32 C33 C41 119.9(3) . . ?
C33 C34 C35 124.2(3) . . ?
C33 C34 H34A 117.9 . . ?
C35 C34 H34A 117.9 . . ?
C36 C35 C34 118.8(3) . . ?
C36 C35 C37 123.1(3) . . ?
C34 C35 C37 118.1(3) . . ?
C35 C36 C31 120.0(3) . . ?
C35 C36 H36A 120.0 . . ?
C31 C36 H36A 120.0 . . ?
C35 C37 C39 108.4(3) . . ?
C35 C37 C40 109.9(3) . . ?
C39 C37 C40 109.3(3) . . ?
C35 C37 C38 111.9(3) . . ?
C39 C37 C38 108.5(3) . . ?
C40 C37 C38 108.8(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C43 C41 C44 109.5(3) . . ?
C43 C41 C33 108.6(3) . . ?
C44 C41 C33 111.7(3) . . ?
C43 C41 C42 109.2(3) . . ?
C44 C41 C42 106.7(3) . . ?
C33 C41 C42 111.0(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O51 C51 C56 124.3(3) . . ?
O51 C51 C52 116.0(3) . . ?
C56 C51 C52 119.7(3) . . ?
O52 C52 C53 124.4(3) . . ?
O52 C52 C51 116.0(3) . . ?
C53 C52 C51 119.6(3) . . ?
C54 C53 C52 117.4(3) . . ?
C54 C53 C61 123.6(3) . . ?
C52 C53 C61 119.0(3) . . ?
C53 C54 C55 123.7(3) . . ?
C53 C54 H54A 118.1 . . ?
C55 C54 H54A 118.1 . . ?
C56 C55 C54 118.9(3) . . ?
C56 C55 C57 119.7(3) . . ?
C54 C55 C57 121.4(3) . . ?
C55 C56 C51 120.7(3) . . ?
C55 C56 H56A 119.7 . . ?
C51 C56 H56A 119.7 . . ?
C58 C57 C55 109.6(3) . . ?
C58 C57 C60 110.4(4) . . ?
C55 C57 C60 108.6(3) . . ?
C58 C57 C59 107.8(3) . . ?
C55 C57 C59 113.1(3) . . ?
C60 C57 C59 107.2(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C63 108.2(3) . . ?
C62 C61 C64 109.4(3) . . ?
C63 C61 C64 109.6(3) . . ?
C62 C61 C53 110.8(3) . . ?
C63 C61 C53 109.9(3) . . ?
C64 C61 C53 108.8(3) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
O111 C111 C116 122.8(3) . . ?
O111 C111 C112 116.9(3) . . ?
C116 C111 C112 120.3(3) . . ?
O112 C112 C113 124.2(3) . . ?
O112 C112 C111 116.1(3) . . ?
C113 C112 C111 119.6(3) . . ?
C114 C113 C112 116.6(3) . . ?
C114 C113 C121 123.3(3) . . ?
C112 C113 C121 120.2(3) . . ?
C113 C114 C115 124.3(3) . . ?
C113 C114 H11A 117.8 . . ?
C115 C114 H11A 117.8 . . ?
C116 C115 C114 118.9(3) . . ?
C116 C115 C117 122.8(3) . . ?
C114 C115 C117 118.2(3) . . ?
C115 C116 C111 120.3(3) . . ?
C115 C116 H11B 119.8 . . ?
C111 C116 H11B 119.8 . . ?
C115 C117 C119 112.3(3) . . ?
C115 C117 C120 107.8(3) . . ?
C119 C117 C120 108.6(3) . . ?
C115 C117 C118 110.5(3) . . ?
C119 C117 C118 108.3(3) . . ?
C120 C117 C118 109.3(3) . . ?
C117 C118 H11F 109.5 . . ?
C117 C118 H11G 109.5 . . ?
H11F C118 H11G 109.5 . . ?
C117 C118 H11H 109.5 . . ?
H11F C118 H11H 109.5 . . ?
H11G C118 H11H 109.5 . . ?
C117 C119 H11C 109.5 . . ?
C117 C119 H11D 109.5 . . ?
H11C C119 H11D 109.5 . . ?
C117 C119 H11E 109.5 . . ?
H11C C119 H11E 109.5 . . ?
H11D C119 H11E 109.5 . . ?
C117 C120 H12A 109.5 . . ?
C117 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C117 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C124 C121 C122 110.6(3) . . ?
C124 C121 C113 111.5(3) . . ?
C122 C121 C113 109.0(3) . . ?
C124 C121 C123 106.5(3) . . ?
C122 C121 C123 109.0(3) . . ?
C113 C121 C123 110.2(3) . . ?
C121 C122 H12J 109.5 . . ?
C121 C122 H12K 109.5 . . ?
H12J C122 H12K 109.5 . . ?
C121 C122 H12L 109.5 . . ?
H12J C122 H12L 109.5 . . ?
H12K C122 H12L 109.5 . . ?
C121 C123 H12G 109.5 . . ?
C121 C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
C121 C123 H12I 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
C121 C124 H12D 109.5 . . ?
C121 C124 H12E 109.5 . . ?
H12D C124 H12E 109.5 . . ?
C121 C124 H12F 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
O131 C131 C136 123.5(3) . . ?
O131 C131 C132 116.6(3) . . ?
C136 C131 C132 119.9(3) . . ?
O132 C132 C133 124.3(3) . . ?
O132 C132 C131 115.4(3) . . ?
C133 C132 C131 120.4(3) . . ?
C134 C133 C132 116.3(3) . . ?
C134 C133 C141 123.4(3) . . ?
C132 C133 C141 120.2(3) . . ?
C133 C134 C135 124.6(3) . . ?
C133 C134 H13H 117.7 . . ?
C135 C134 H13H 117.7 . . ?
C136 C135 C134 118.8(3) . . ?
C136 C135 C137 121.0(3) . . ?
C134 C135 C137 120.1(3) . . ?
C135 C136 C131 119.9(3) . . ?
C135 C136 H13A 120.1 . . ?
C131 C136 H13A 120.1 . . ?
C139 C137 C135 111.3(3) . . ?
C139 C137 C140 107.3(4) . . ?
C135 C137 C140 108.5(3) . . ?
C139 C137 C138 109.4(4) . . ?
C135 C137 C138 112.9(3) . . ?
C140 C137 C138 107.3(4) . . ?
C137 C138 H13E 109.5 . . ?
C137 C138 H13F 109.5 . . ?
H13E C138 H13F 109.5 . . ?
C137 C138 H13G 109.5 . . ?
H13E C138 H13G 109.5 . . ?
H13F C138 H13G 109.5 . . ?
C137 C139 H13B 109.5 . . ?
C137 C139 H13C 109.5 . . ?
H13B C139 H13C 109.5 . . ?
C137 C139 H13D 109.5 . . ?
H13B C139 H13D 109.5 . . ?
H13C C139 H13D 109.5 . . ?
C137 C140 H14H 109.5 . . ?
C137 C140 H14I 109.5 . . ?
H14H C140 H14I 109.5 . . ?
C137 C140 H14J 109.5 . . ?
H14H C140 H14J 109.5 . . ?
H14I C140 H14J 109.5 . . ?
C133 C141 C142 111.5(3) . . ?
C133 C141 C144 111.4(3) . . ?
C142 C141 C144 107.7(3) . . ?
C133 C141 C143 107.9(3) . . ?
C142 C141 C143 108.7(3) . . ?
C144 C141 C143 109.7(3) . . ?
C141 C142 H14K 109.5 . . ?
C141 C142 H14L 109.5 . . ?
H14K C142 H14L 109.5 . . ?
C141 C142 H14M 109.5 . . ?
H14K C142 H14M 109.5 . . ?
H14L C142 H14M 109.5 . . ?
C141 C143 H14E 109.5 . . ?
C141 C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C141 C143 H14G 109.5 . . ?
H14E C143 H14G 109.5 . . ?
H14F C143 H14G 109.5 . . ?
C141 C144 H14B 109.5 . . ?
C141 C144 H14C 109.5 . . ?
H14B C144 H14C 109.5 . . ?
C141 C144 H14D 109.5 . . ?
H14B C144 H14D 109.5 . . ?
H14C C144 H14D 109.5 . . ?
O151 C151 C156 124.0(3) . . ?
O151 C151 C152 115.5(3) . . ?
C156 C151 C152 120.5(3) . . ?
O152 C152 C153 124.5(3) . . ?
O152 C152 C151 116.8(3) . . ?
C153 C152 C151 118.7(3) . . ?
C154 C153 C152 116.7(3) . . ?
C154 C153 C161 123.4(3) . . ?
C152 C153 C161 119.7(3) . . ?
C153 C154 C155 125.2(3) . . ?
C153 C154 H15B 117.4 . . ?
C155 C154 H15B 117.4 . . ?
C156 C155 C154 118.5(3) . . ?
C156 C155 C157 121.8(3) . . ?
C154 C155 C157 119.7(3) . . ?
C155 C156 C151 120.4(3) . . ?
C155 C156 H15A 119.8 . . ?
C151 C156 H15A 119.8 . . ?
C155 C157 C158 112.2(3) . . ?
C155 C157 C159 107.6(3) . . ?
C158 C157 C159 108.8(3) . . ?
C155 C157 C160 111.3(3) . . ?
C158 C157 C160 107.5(3) . . ?
C159 C157 C160 109.4(3) . . ?
C157 C158 H15F 109.5 . . ?
C157 C158 H15G 109.5 . . ?
H15F C158 H15G 109.5 . . ?
C157 C158 H15H 109.5 . . ?
H15F C158 H15H 109.5 . . ?
H15G C158 H15H 109.5 . . ?
C157 C159 H15C 109.5 . . ?
C157 C159 H15D 109.5 . . ?
H15C C159 H15D 109.5 . . ?
C157 C159 H15E 109.5 . . ?
H15C C159 H15E 109.5 . . ?
H15D C159 H15E 109.5 . . ?
C157 C160 H16E 109.5 . . ?
C157 C160 H16F 109.5 . . ?
H16E C160 H16F 109.5 . . ?
C157 C160 H16G 109.5 . . ?
H16E C160 H16G 109.5 . . ?
H16F C160 H16G 109.5 . . ?
C164 C161 C163 107.5(3) . . ?
C164 C161 C162 109.4(3) . . ?
C163 C161 C162 108.7(3) . . ?
C164 C161 C153 112.0(3) . . ?
C163 C161 C153 111.1(3) . . ?
C162 C161 C153 108.1(3) . . ?
C161 C162 H16K 109.5 . . ?
C161 C162 H16L 109.5 . . ?
H16K C162 H16L 109.5 . . ?
C161 C162 H16M 109.5 . . ?
H16K C162 H16M 109.5 . . ?
H16L C162 H16M 109.5 . . ?
C161 C163 H16H 109.5 . . ?
C161 C163 H16I 109.5 . . ?
H16H C163 H16I 109.5 . . ?
C161 C163 H16J 109.5 . . ?
H16H C163 H16J 109.5 . . ?
H16I C163 H16J 109.5 . . ?
C161 C164 H16B 109.5 . . ?
C161 C164 H16C 109.5 . . ?
H16B C164 H16C 109.5 . . ?
C161 C164 H16D 109.5 . . ?
H16B C164 H16D 109.5 . . ?
H16C C164 H16D 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
Ga1 O11 C11 C16 179.8(2) . . . . ?
Ga1 O11 C11 C12 -0.9(3) . . . . ?
Ga1 O12 C12 C13 178.1(2) . . . . ?
Ga1 O12 C12 C11 -1.6(3) . . . . ?
O11 C11 C12 O12 1.7(4) . . . . ?
C16 C11 C12 O12 -178.9(3) . . . . ?
O11 C11 C12 C13 -178.0(3) . . . . ?
C16 C11 C12 C13 1.4(4) . . . . ?
O12 C12 C13 C14 -178.1(3) . . . . ?
C11 C12 C13 C14 1.6(4) . . . . ?
O12 C12 C13 C21 2.0(5) . . . . ?
C11 C12 C13 C21 -178.3(3) . . . . ?
C12 C13 C14 C15 -3.9(5) . . . . ?
C21 C13 C14 C15 176.0(3) . . . . ?
C13 C14 C15 C16 3.1(5) . . . . ?
C13 C14 C15 C17 179.8(3) . . . . ?
C14 C15 C16 C11 0.2(5) . . . . ?
C17 C15 C16 C11 -176.5(3) . . . . ?
O11 C11 C16 C15 177.1(3) . . . . ?
C12 C11 C16 C15 -2.3(5) . . . . ?
C16 C15 C17 C19 -135.4(3) . . . . ?
C14 C15 C17 C19 47.9(4) . . . . ?
C16 C15 C17 C20 -15.9(4) . . . . ?
C14 C15 C17 C20 167.5(3) . . . . ?
C16 C15 C17 C18 104.6(4) . . . . ?
C14 C15 C17 C18 -72.1(4) . . . . ?
C14 C13 C21 C23 1.9(4) . . . . ?
C12 C13 C21 C23 -178.1(3) . . . . ?
C14 C13 C21 C24 -118.6(3) . . . . ?
C12 C13 C21 C24 61.3(4) . . . . ?
C14 C13 C21 C22 121.7(4) . . . . ?
C12 C13 C21 C22 -58.4(4) . . . . ?
Ga1 O31 C31 C36 179.2(3) . . . . ?
Ga1 O31 C31 C32 -1.4(4) . . . . ?
Ga1 O32 C32 C33 -179.7(3) . . . . ?
Ga1 O32 C32 C31 1.0(4) . . . . ?
O31 C31 C32 O32 0.2(4) . . . . ?
C36 C31 C32 O32 179.7(3) . . . . ?
O31 C31 C32 C33 -179.0(3) . . . . ?
C36 C31 C32 C33 0.4(5) . . . . ?
O32 C32 C33 C34 180.0(3) . . . . ?
C31 C32 C33 C34 -0.9(5) . . . . ?
O32 C32 C33 C41 1.9(5) . . . . ?
C31 C32 C33 C41 -178.9(3) . . . . ?
C32 C33 C34 C35 1.0(5) . . . . ?
C41 C33 C34 C35 179.0(3) . . . . ?
C33 C34 C35 C36 -0.8(5) . . . . ?
C33 C34 C35 C37 178.1(3) . . . . ?
C34 C35 C36 C31 0.3(5) . . . . ?
C37 C35 C36 C31 -178.5(3) . . . . ?
O31 C31 C36 C35 179.3(3) . . . . ?
C32 C31 C36 C35 -0.1(5) . . . . ?
C36 C35 C37 C39 117.8(4) . . . . ?
C34 C35 C37 C39 -61.0(4) . . . . ?
C36 C35 C37 C40 -122.7(4) . . . . ?
C34 C35 C37 C40 58.5(4) . . . . ?
C36 C35 C37 C38 -1.8(5) . . . . ?
C34 C35 C37 C38 179.4(3) . . . . ?
C34 C33 C41 C43 -112.0(4) . . . . ?
C32 C33 C41 C43 65.9(4) . . . . ?
C34 C33 C41 C44 127.0(4) . . . . ?
C32 C33 C41 C44 -55.0(4) . . . . ?
C34 C33 C41 C42 8.1(5) . . . . ?
C32 C33 C41 C42 -174.0(3) . . . . ?
Ga1 O51 C51 C56 178.1(2) . . . . ?
Ga1 O51 C51 C52 -3.7(3) . . . . ?
Ga1 O52 C52 C53 -176.4(2) . . . . ?
Ga1 O52 C52 C51 3.9(3) . . . . ?
O51 C51 C52 O52 -0.1(4) . . . . ?
C56 C51 C52 O52 178.1(3) . . . . ?
O51 C51 C52 C53 -179.8(3) . . . . ?
C56 C51 C52 C53 -1.6(4) . . . . ?
O52 C52 C53 C54 -178.1(3) . . . . ?
C51 C52 C53 C54 1.6(4) . . . . ?
O52 C52 C53 C61 2.5(5) . . . . ?
C51 C52 C53 C61 -177.8(3) . . . . ?
C52 C53 C54 C55 0.3(5) . . . . ?
C61 C53 C54 C55 179.6(3) . . . . ?
C53 C54 C55 C56 -2.1(5) . . . . ?
C53 C54 C55 C57 175.3(3) . . . . ?
C54 C55 C56 C51 2.0(5) . . . . ?
C57 C55 C56 C51 -175.5(3) . . . . ?
O51 C51 C56 C55 177.8(3) . . . . ?
C52 C51 C56 C55 -0.2(5) . . . . ?
C56 C55 C57 C58 -57.1(4) . . . . ?
C54 C55 C57 C58 125.5(4) . . . . ?
C56 C55 C57 C60 63.6(4) . . . . ?
C54 C55 C57 C60 -113.8(3) . . . . ?
C56 C55 C57 C59 -177.5(3) . . . . ?
C54 C55 C57 C59 5.1(4) . . . . ?
C54 C53 C61 C62 -0.2(5) . . . . ?
C52 C53 C61 C62 179.1(3) . . . . ?
C54 C53 C61 C63 119.4(4) . . . . ?
C52 C53 C61 C63 -61.3(4) . . . . ?
C54 C53 C61 C64 -120.6(4) . . . . ?
C52 C53 C61 C64 58.7(4) . . . . ?
Ga2 O111 C111 C116 175.9(2) . . . . ?
Ga2 O111 C111 C112 -4.5(3) . . . . ?
Ga2 O112 C112 C113 -177.4(2) . . . . ?
Ga2 O112 C112 C111 4.0(3) . . . . ?
O111 C111 C112 O112 0.4(4) . . . . ?
C116 C111 C112 O112 180.0(3) . . . . ?
O111 C111 C112 C113 -178.3(3) . . . . ?
C116 C111 C112 C113 1.3(4) . . . . ?
O112 C112 C113 C114 -179.4(3) . . . . ?
C111 C112 C113 C114 -0.8(4) . . . . ?
O112 C112 C113 C121 1.2(5) . . . . ?
C111 C112 C113 C121 179.7(3) . . . . ?
C112 C113 C114 C115 0.9(5) . . . . ?
C121 C113 C114 C115 -179.7(3) . . . . ?
C113 C114 C115 C116 -1.4(5) . . . . ?
C113 C114 C115 C117 175.7(3) . . . . ?
C114 C115 C116 C111 1.9(5) . . . . ?
C117 C115 C116 C111 -175.1(3) . . . . ?
O111 C111 C116 C115 177.7(3) . . . . ?
C112 C111 C116 C115 -1.9(5) . . . . ?
C116 C115 C117 C119 -5.2(5) . . . . ?
C114 C115 C117 C119 177.8(3) . . . . ?
C116 C115 C117 C120 114.4(4) . . . . ?
C114 C115 C117 C120 -62.7(4) . . . . ?
C116 C115 C117 C118 -126.2(3) . . . . ?
C114 C115 C117 C118 56.8(4) . . . . ?
C114 C113 C121 C124 4.7(5) . . . . ?
C112 C113 C121 C124 -175.9(3) . . . . ?
C114 C113 C121 C122 -117.7(4) . . . . ?
C112 C113 C121 C122 61.8(4) . . . . ?
C114 C113 C121 C123 122.8(4) . . . . ?
C112 C113 C121 C123 -57.8(4) . . . . ?
Ga2 O131 C131 C136 -174.8(3) . . . . ?
Ga2 O131 C131 C132 5.5(4) . . . . ?
Ga2 O132 C132 C133 171.9(2) . . . . ?
Ga2 O132 C132 C131 -7.6(4) . . . . ?
O131 C131 C132 O132 1.5(4) . . . . ?
C136 C131 C132 O132 -178.3(3) . . . . ?
O131 C131 C132 C133 -178.0(3) . . . . ?
C136 C131 C132 C133 2.3(5) . . . . ?
O132 C132 C133 C134 179.4(3) . . . . ?
C131 C132 C133 C134 -1.2(4) . . . . ?
O132 C132 C133 C141 0.7(5) . . . . ?
C131 C132 C133 C141 -179.9(3) . . . . ?
C132 C133 C134 C135 -0.5(5) . . . . ?
C141 C133 C134 C135 178.2(3) . . . . ?
C133 C134 C135 C136 1.1(5) . . . . ?
C133 C134 C135 C137 178.9(3) . . . . ?
C134 C135 C136 C131 0.0(5) . . . . ?
C137 C135 C136 C131 -177.7(3) . . . . ?
O131 C131 C136 C135 178.6(3) . . . . ?
C132 C131 C136 C135 -1.6(5) . . . . ?
C136 C135 C137 C139 -31.7(5) . . . . ?
C134 C135 C137 C139 150.6(4) . . . . ?
C136 C135 C137 C140 86.1(4) . . . . ?
C134 C135 C137 C140 -91.6(4) . . . . ?
C136 C135 C137 C138 -155.2(4) . . . . ?
C134 C135 C137 C138 27.2(5) . . . . ?
C134 C133 C141 C142 8.3(5) . . . . ?
C132 C133 C141 C142 -173.1(3) . . . . ?
C134 C133 C141 C144 128.6(3) . . . . ?
C132 C133 C141 C144 -52.8(4) . . . . ?
C134 C133 C141 C143 -111.1(4) . . . . ?
C132 C133 C141 C143 67.5(4) . . . . ?
Ga2 O151 C151 C156 176.5(2) . . . . ?
Ga2 O151 C151 C152 -3.0(4) . . . . ?
Ga2 O152 C152 C153 -175.8(3) . . . . ?
Ga2 O152 C152 C151 4.4(3) . . . . ?
O151 C151 C152 O152 -1.1(4) . . . . ?
C156 C151 C152 O152 179.4(3) . . . . ?
O151 C151 C152 C153 179.1(3) . . . . ?
C156 C151 C152 C153 -0.4(5) . . . . ?
O152 C152 C153 C154 -177.7(3) . . . . ?
C151 C152 C153 C154 2.1(4) . . . . ?
O152 C152 C153 C161 5.8(5) . . . . ?
C151 C152 C153 C161 -174.4(3) . . . . ?
C152 C153 C154 C155 -2.4(5) . . . . ?
C161 C153 C154 C155 173.8(3) . . . . ?
C153 C154 C155 C156 1.0(5) . . . . ?
C153 C154 C155 C157 178.6(3) . . . . ?
C154 C155 C156 C151 0.9(5) . . . . ?
C157 C155 C156 C151 -176.7(3) . . . . ?
O151 C151 C156 C155 179.4(3) . . . . ?
C152 C151 C156 C155 -1.1(5) . . . . ?
C156 C155 C157 C158 -24.6(4) . . . . ?
C154 C155 C157 C158 157.8(3) . . . . ?
C156 C155 C157 C159 95.0(4) . . . . ?
C154 C155 C157 C159 -82.6(4) . . . . ?
C156 C155 C157 C160 -145.2(3) . . . . ?
C154 C155 C157 C160 37.2(4) . . . . ?
C154 C153 C161 C164 125.4(4) . . . . ?
C152 C153 C161 C164 -58.4(4) . . . . ?
C154 C153 C161 C163 5.2(5) . . . . ?
C152 C153 C161 C163 -178.6(3) . . . . ?
C154 C153 C161 C162 -114.0(4) . . . . ?
C152 C153 C161 C162 62.2(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C62 H62A O131 0.98 2.54 3.386(5) 144.0 1_554
C124 H12F O51 0.98 2.60 3.417(5) 140.3 1_546

_refine_diff_density_max         1.005
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_AL_DIMER
_database_code_depnum_ccdc_archive 'CCDC 1516031'
_audit_update_record             
;
2016-11-09 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H122 Al2 O12'
_chemical_formula_weight         1377.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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                   13.8998(9)
_cell_length_b                   25.4983(16)
_cell_length_c                   24.0102(15)
_cell_angle_alpha                90
_cell_angle_beta                 101.9630(10)
_cell_angle_gamma                90
_cell_volume                     8324.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9356
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      29.1

_exptl_crystal_description       Needle
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.099
_exptl_crystal_F_000             2992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.091
_shelx_estimated_absorpt_T_min   0.987
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.990
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            116779
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.179
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             20671
_reflns_number_gt                14170
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b28 (Rigaku, 2013)
;
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1248P)²+7.5685P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20671
_refine_ls_number_parameters     883
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0751
_refine_ls_wR_factor_ref         0.2418
_refine_ls_wR_factor_gt          0.2168
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.20779(5) 0.30094(3) 0.92042(3) 0.02316(16) Uani 1 1 d . . . . .
Al2 Al 0.08473(5) 0.23142(3) 0.83595(3) 0.02290(16) Uani 1 1 d . . . . .
O11 O 0.26774(12) 0.29059(7) 0.99777(7) 0.0297(4) Uani 1 1 d . . . . .
O12 O 0.09851(12) 0.32445(7) 0.95031(7) 0.0269(4) Uani 1 1 d . . . . .
O31 O 0.32825(12) 0.28755(7) 0.89651(7) 0.0259(3) Uani 1 1 d . . . . .
O32 O 0.24547(13) 0.37217(7) 0.91745(7) 0.0299(4) Uani 1 1 d . . . . .
O51 O 0.16719(12) 0.23075(6) 0.90917(7) 0.0238(3) Uani 1 1 d . . . . .
O52 O 0.32058(14) 0.16293(8) 0.92263(8) 0.0379(5) Uani 1 1 d . . . . .
H52A H 0.2934 0.1743 0.8904 0.057 Uiso 1 1 calc R U . . .
O71 O 0.12756(12) 0.30093(6) 0.84628(7) 0.0240(3) Uani 1 1 d . . . . .
O72 O -0.03338(15) 0.36368(9) 0.83146(9) 0.0452(5) Uani 1 1 d . . . . .
H72A H -0.0344 0.3317 0.8397 0.068 Uiso 1 1 calc R U . . .
O91 O -0.03449(12) 0.24632(6) 0.86084(7) 0.0255(3) Uani 1 1 d . . . . .
O92 O 0.04399(12) 0.16071(7) 0.83948(7) 0.0272(4) Uani 1 1 d . . . . .
O111 O 0.02204(12) 0.24171(7) 0.75900(7) 0.0279(4) Uani 1 1 d . . . . .
O112 O 0.19091(12) 0.20598(7) 0.80443(7) 0.0264(4) Uani 1 1 d . . . . .
C11 C 0.21258(19) 0.30545(11) 1.03209(10) 0.0311(5) Uani 1 1 d . . . . .
C12 C 0.11695(18) 0.32606(10) 1.00512(10) 0.0282(5) Uani 1 1 d . . . . .
C13 C 0.05164(19) 0.34645(11) 1.03889(11) 0.0331(6) Uani 1 1 d . . . . .
C14 C 0.0838(2) 0.34286(14) 1.09674(12) 0.0432(7) Uani 1 1 d . . . . .
H14A H 0.0414 0.3555 1.1201 0.052 Uiso 1 1 calc R U . . .
C15 C 0.1769(2) 0.32147(16) 1.12449(12) 0.0499(9) Uani 1 1 d . . . . .
C16 C 0.2391(2) 0.30246(15) 1.09186(12) 0.0451(8) Uani 1 1 d . . . . .
H16A H 0.3002 0.2872 1.1096 0.054 Uiso 1 1 calc R U . . .
C17 C -0.0466(2) 0.37061(13) 1.00939(11) 0.0381(6) Uani 1 1 d . . . . .
C18 C -0.1093(2) 0.32899(13) 0.97300(13) 0.0412(7) Uani 1 1 d . . . . .
H18A H -0.1722 0.3445 0.9541 0.062 Uiso 1 1 calc R U . . .
H18B H -0.0746 0.3159 0.9442 0.062 Uiso 1 1 calc R U . . .
H18C H -0.1215 0.2999 0.9973 0.062 Uiso 1 1 calc R U . . .
C19 C -0.1037(3) 0.39102(17) 1.05287(14) 0.0568(10) Uani 1 1 d . . . . .
H19A H -0.0646 0.4178 1.0767 0.085 Uiso 1 1 calc R U . . .
H19B H -0.1660 0.4064 1.0329 0.085 Uiso 1 1 calc R U . . .
H19C H -0.1170 0.3620 1.0769 0.085 Uiso 1 1 calc R U . . .
C20 C -0.0268(3) 0.41736(13) 0.97241(15) 0.0484(8) Uani 1 1 d . . . . .
H20A H 0.0135 0.4435 0.9966 0.073 Uiso 1 1 calc R U . . .
H20B H 0.0081 0.4050 0.9434 0.073 Uiso 1 1 calc R U . . .
H20C H -0.0895 0.4332 0.9538 0.073 Uiso 1 1 calc R U . . .
C21 C 0.2024(3) 0.3217(2) 1.18964(14) 0.0757(14) Uani 1 1 d . U . . .
C22 C 0.1980(3) 0.3782(2) 1.21152(17) 0.0880(16) Uani 1 1 d . U . . .
H22A H 0.2144 0.3783 1.2532 0.132 Uiso 1 1 calc R U . . .
H22B H 0.2452 0.4001 1.1969 0.132 Uiso 1 1 calc R U . . .
H22C H 0.1315 0.3922 1.1983 0.132 Uiso 1 1 calc R U . . .
C23 C 0.1264(4) 0.2863(2) 1.21154(16) 0.0857(15) Uani 1 1 d . U . . .
H23A H 0.1415 0.2859 1.2533 0.129 Uiso 1 1 calc R U . . .
H23B H 0.0600 0.3002 1.1979 0.129 Uiso 1 1 calc R U . . .
H23C H 0.1300 0.2505 1.1972 0.129 Uiso 1 1 calc R U . . .
C24 C 0.3058(4) 0.3003(3) 1.21205(16) 0.134(3) Uani 1 1 d . U . . .
H24A H 0.3202 0.3009 1.2538 0.200 Uiso 1 1 calc R U . . .
H24B H 0.3097 0.2642 1.1988 0.200 Uiso 1 1 calc R U . . .
H24C H 0.3537 0.3221 1.1980 0.200 Uiso 1 1 calc R U . . .
C31 C 0.37409(18) 0.33013(10) 0.88811(10) 0.0262(5) Uani 1 1 d . . . . .
C32 C 0.32607(18) 0.37848(10) 0.89992(10) 0.0284(5) Uani 1 1 d . . . . .
C33 C 0.3681(2) 0.42829(11) 0.89117(14) 0.0394(6) Uani 1 1 d . . . . .
C34 C 0.4542(2) 0.42691(12) 0.87269(14) 0.0441(7) Uani 1 1 d . . . . .
H34A H 0.4834 0.4595 0.8666 0.053 Uiso 1 1 calc R U . . .
C35 C 0.5044(2) 0.38005(12) 0.86164(13) 0.0384(6) Uani 1 1 d . . . . .
C36 C 0.46351(19) 0.33224(11) 0.86963(11) 0.0323(5) Uani 1 1 d . . . . .
H36A H 0.4956 0.3008 0.8627 0.039 Uiso 1 1 calc R U . . .
C37 C 0.3169(3) 0.47917(13) 0.90298(19) 0.0595(10) Uani 1 1 d . . . . .
C38 C 0.3129(4) 0.48117(19) 0.9665(2) 0.0886(17) Uani 1 1 d . . . . .
H38A H 0.3799 0.4801 0.9895 0.133 Uiso 1 1 calc R U . . .
H38B H 0.2806 0.5137 0.9744 0.133 Uiso 1 1 calc R U . . .
H38C H 0.2757 0.4510 0.9760 0.133 Uiso 1 1 calc R U . . .
C39 C 0.2121(3) 0.48084(13) 0.86705(18) 0.0568(9) Uani 1 1 d . . . . .
H39A H 0.1799 0.5134 0.8749 0.085 Uiso 1 1 calc R U . . .
H39B H 0.2145 0.4794 0.8266 0.085 Uiso 1 1 calc R U . . .
H39C H 0.1747 0.4508 0.8767 0.085 Uiso 1 1 calc R U . . .
C40 C 0.3713(3) 0.52765(15) 0.8873(3) 0.105(2) Uani 1 1 d . . . . .
H40A H 0.4389 0.5278 0.9096 0.158 Uiso 1 1 calc R U . . .
H40B H 0.3725 0.5266 0.8466 0.158 Uiso 1 1 calc R U . . .
H40C H 0.3374 0.5595 0.8956 0.158 Uiso 1 1 calc R U . . .
C41 C 0.6019(2) 0.38678(14) 0.84269(16) 0.0518(9) Uani 1 1 d . . . . .
C42 C 0.5845(3) 0.41725(19) 0.78638(18) 0.0712(13) Uani 1 1 d . . . . .
H42A H 0.5531 0.4509 0.7912 0.107 Uiso 1 1 calc R U . . .
H42B H 0.6476 0.4235 0.7754 0.107 Uiso 1 1 calc R U . . .
H42C H 0.5416 0.3968 0.7567 0.107 Uiso 1 1 calc R U . . .
C43 C 0.6732(3) 0.41864(18) 0.8887(2) 0.0706(12) Uani 1 1 d . . . . .
H43A H 0.6435 0.4526 0.8941 0.106 Uiso 1 1 calc R U . . .
H43B H 0.6858 0.3992 0.9246 0.106 Uiso 1 1 calc R U . . .
H43C H 0.7353 0.4243 0.8763 0.106 Uiso 1 1 calc R U . . .
C44 C 0.6501(3) 0.33504(16) 0.8356(2) 0.0735(13) Uani 1 1 d . . . . .
H44A H 0.7122 0.3412 0.8234 0.110 Uiso 1 1 calc R U . . .
H44B H 0.6630 0.3162 0.8719 0.110 Uiso 1 1 calc R U . . .
H44C H 0.6063 0.3141 0.8068 0.110 Uiso 1 1 calc R U . . .
C51 C 0.17356(18) 0.19169(9) 0.94988(10) 0.0250(5) Uani 1 1 d . . . . .
C52 C 0.25093(18) 0.15626(10) 0.95526(10) 0.0278(5) Uani 1 1 d . . . . .
C53 C 0.25742(19) 0.11447(10) 0.99412(11) 0.0297(5) Uani 1 1 d . . . . .
C54 C 0.1863(2) 0.11247(11) 1.02712(11) 0.0339(6) Uani 1 1 d . . . . .
H54A H 0.1894 0.0845 1.0536 0.041 Uiso 1 1 calc R U . . .
C55 C 0.1105(2) 0.14903(11) 1.02383(11) 0.0320(5) Uani 1 1 d . . . . .
C56 C 0.10427(18) 0.18858(10) 0.98364(10) 0.0280(5) Uani 1 1 d . . . . .
H56A H 0.0525 0.2135 0.9793 0.034 Uiso 1 1 calc R U . . .
C57 C 0.3404(2) 0.07338(11) 0.99950(12) 0.0371(6) Uani 1 1 d . . . . .
C58 C 0.3411(3) 0.04756(14) 0.94197(15) 0.0545(9) Uani 1 1 d . . . . .
H58A H 0.2774 0.0307 0.9275 0.082 Uiso 1 1 calc R U . . .
H58B H 0.3528 0.0743 0.9148 0.082 Uiso 1 1 calc R U . . .
H58C H 0.3934 0.0212 0.9467 0.082 Uiso 1 1 calc R U . . .
C59 C 0.3269(3) 0.02919(14) 1.04083(18) 0.0608(10) Uani 1 1 d . . . . .
H59A H 0.2637 0.0117 1.0269 0.091 Uiso 1 1 calc R U . . .
H59B H 0.3804 0.0037 1.0433 0.091 Uiso 1 1 calc R U . . .
H59C H 0.3280 0.0440 1.0786 0.091 Uiso 1 1 calc R U . . .
C60 C 0.4399(2) 0.09996(14) 1.02255(16) 0.0528(8) Uani 1 1 d . . . . .
H60A H 0.4926 0.0739 1.0260 0.079 Uiso 1 1 calc R U . . .
H60B H 0.4506 0.1278 0.9963 0.079 Uiso 1 1 calc R U . . .
H60C H 0.4399 0.1152 1.0600 0.079 Uiso 1 1 calc R U . . .
C61 C 0.0355(2) 0.14420(13) 1.06269(13) 0.0407(7) Uani 1 1 d . . . . .
C62 C -0.0269(2) 0.09513(15) 1.04642(15) 0.0528(9) Uani 1 1 d . . . . .
H62A H 0.0160 0.0643 1.0499 0.079 Uiso 1 1 calc R U . . .
H62B H -0.0732 0.0913 1.0719 0.079 Uiso 1 1 calc R U . . .
H62C H -0.0635 0.0983 1.0070 0.079 Uiso 1 1 calc R U . . .
C63 C 0.0918(3) 0.14021(15) 1.12522(13) 0.0518(8) Uani 1 1 d . . . . .
H63A H 0.1317 0.1718 1.1354 0.078 Uiso 1 1 calc R U . . .
H63B H 0.0447 0.1369 1.1503 0.078 Uiso 1 1 calc R U . . .
H63C H 0.1348 0.1094 1.1297 0.078 Uiso 1 1 calc R U . . .
C64 C -0.0326(3) 0.19219(15) 1.05701(15) 0.0545(9) Uani 1 1 d . . . . .
H64A H 0.0068 0.2239 1.0674 0.082 Uiso 1 1 calc R U . . .
H64B H -0.0692 0.1951 1.0176 0.082 Uiso 1 1 calc R U . . .
H64C H -0.0789 0.1882 1.0824 0.082 Uiso 1 1 calc R U . . .
C71 C 0.11699(17) 0.33987(9) 0.80517(10) 0.0248(5) Uani 1 1 d . . . . .
C72 C 0.03531(19) 0.37197(11) 0.79866(11) 0.0307(5) Uani 1 1 d . . . . .
C73 C 0.02212(19) 0.41252(11) 0.75841(12) 0.0348(6) Uani 1 1 d . . . . .
C74 C 0.0931(2) 0.41718(11) 0.72507(11) 0.0348(6) Uani 1 1 d . . . . .
H74A H 0.0859 0.4447 0.6978 0.042 Uiso 1 1 calc R U . . .
C75 C 0.17346(19) 0.38392(11) 0.72956(10) 0.0306(5) Uani 1 1 d . . . . .
C76 C 0.18573(18) 0.34487(10) 0.77095(10) 0.0264(5) Uani 1 1 d . . . . .
H76A H 0.2406 0.3219 0.7758 0.032 Uiso 1 1 calc R U . . .
C77 C -0.0678(2) 0.44872(14) 0.75014(16) 0.0516(9) Uani 1 1 d . . . . .
C78 C -0.0756(4) 0.47469(18) 0.80621(19) 0.0790(14) Uani 1 1 d . . . . .
H78A H -0.0792 0.4476 0.8347 0.119 Uiso 1 1 calc R U . . .
H78B H -0.0176 0.4967 0.8195 0.119 Uiso 1 1 calc R U . . .
H78C H -0.1350 0.4964 0.8005 0.119 Uiso 1 1 calc R U . . .
C79 C -0.1601(2) 0.41560(18) 0.7257(2) 0.0715(13) Uani 1 1 d . . . . .
H79A H -0.1651 0.3866 0.7518 0.107 Uiso 1 1 calc R U . . .
H79B H -0.2188 0.4377 0.7214 0.107 Uiso 1 1 calc R U . . .
H79C H -0.1548 0.4015 0.6885 0.107 Uiso 1 1 calc R U . . .
C80 C -0.0626(3) 0.49341(15) 0.70845(18) 0.0644(11) Uani 1 1 d . . . . .
H80A H -0.1215 0.5153 0.7047 0.097 Uiso 1 1 calc R U . . .
H80B H -0.0040 0.5148 0.7228 0.097 Uiso 1 1 calc R U . . .
H80C H -0.0588 0.4788 0.6712 0.097 Uiso 1 1 calc R U . . .
C81 C 0.2470(2) 0.39049(13) 0.69001(12) 0.0405(7) Uani 1 1 d . . . . .
C82 C 0.3242(3) 0.34624(18) 0.69875(17) 0.0657(11) Uani 1 1 d . . . . .
H82A H 0.3586 0.3455 0.7387 0.099 Uiso 1 1 calc R U . . .
H82B H 0.2913 0.3125 0.6886 0.099 Uiso 1 1 calc R U . . .
H82C H 0.3716 0.3526 0.6745 0.099 Uiso 1 1 calc R U . . .
C83 C 0.1940(3) 0.3915(2) 0.62831(15) 0.0721(12) Uani 1 1 d . . . . .
H83A H 0.2421 0.3957 0.6040 0.108 Uiso 1 1 calc R U . . .
H83B H 0.1581 0.3585 0.6189 0.108 Uiso 1 1 calc R U . . .
H83C H 0.1477 0.4209 0.6221 0.108 Uiso 1 1 calc R U . . .
C84 C 0.3028(3) 0.44282(18) 0.70544(19) 0.0719(12) Uani 1 1 d . . . . .
H84A H 0.3370 0.4420 0.7455 0.108 Uiso 1 1 calc R U . . .
H84B H 0.3509 0.4475 0.6812 0.108 Uiso 1 1 calc R U . . .
H84C H 0.2559 0.4720 0.6994 0.108 Uiso 1 1 calc R U . . .
C91 C -0.08459(17) 0.20453(9) 0.86681(10) 0.0242(5) Uani 1 1 d . . . . .
C92 C -0.03923(17) 0.15550(9) 0.85449(10) 0.0251(5) Uani 1 1 d . . . . .
C93 C -0.08704(18) 0.10665(10) 0.85924(11) 0.0289(5) Uani 1 1 d . . . . .
C94 C -0.17427(19) 0.10930(10) 0.87698(11) 0.0310(5) Uani 1 1 d . . . . .
H94A H -0.2064 0.0772 0.8814 0.037 Uiso 1 1 calc R U . . .
C95 C -0.22116(18) 0.15700(10) 0.88943(10) 0.0279(5) Uani 1 1 d . . . . .
C96 C -0.17607(18) 0.20410(10) 0.88373(10) 0.0268(5) Uani 1 1 d . . . . .
H96A H -0.2062 0.2361 0.8911 0.032 Uiso 1 1 calc R U . . .
C97 C -0.0394(2) 0.05541(10) 0.84534(13) 0.0362(6) Uani 1 1 d . . . . .
C98 C 0.0578(2) 0.04772(12) 0.88852(14) 0.0430(7) Uani 1 1 d . . . . .
H98A H 0.1012 0.0777 0.8867 0.065 Uiso 1 1 calc R U . . .
H98B H 0.0445 0.0451 0.9269 0.065 Uiso 1 1 calc R U . . .
H98C H 0.0897 0.0155 0.8795 0.065 Uiso 1 1 calc R U . . .
C99 C -0.1061(3) 0.00831(12) 0.84886(18) 0.0539(9) Uani 1 1 d . . . . .
H99A H -0.0738 -0.0238 0.8398 0.081 Uiso 1 1 calc R U . . .
H99B H -0.1186 0.0057 0.8875 0.081 Uiso 1 1 calc R U . . .
H99C H -0.1685 0.0129 0.8216 0.081 Uiso 1 1 calc R U . . .
C100 C -0.0196(3) 0.05759(13) 0.78465(14) 0.0505(8) Uani 1 1 d . . . . .
H10A H 0.0231 0.0875 0.7814 0.076 Uiso 1 1 calc R U . . .
H10B H 0.0127 0.0251 0.7767 0.076 Uiso 1 1 calc R U . . .
H10C H -0.0820 0.0615 0.7572 0.076 Uiso 1 1 calc R U . . .
C101 C -0.31835(19) 0.15265(11) 0.90989(12) 0.0318(5) Uani 1 1 d . . . . .
C102 C -0.2960(2) 0.13437(15) 0.97238(13) 0.0473(8) Uani 1 1 d . . . . .
H10D H -0.2613 0.1007 0.9754 0.071 Uiso 1 1 calc R U . . .
H10E H -0.2548 0.1605 0.9960 0.071 Uiso 1 1 calc R U . . .
H10F H -0.3578 0.1302 0.9855 0.071 Uiso 1 1 calc R U . . .
C103 C -0.3874(2) 0.11251(12) 0.87405(14) 0.0416(7) Uani 1 1 d . . . . .
H10G H -0.3547 0.0783 0.8762 0.062 Uiso 1 1 calc R U . . .
H10H H -0.4479 0.1094 0.8888 0.062 Uiso 1 1 calc R U . . .
H10I H -0.4038 0.1242 0.8343 0.062 Uiso 1 1 calc R U . . .
C104 C -0.3724(2) 0.20499(12) 0.90520(15) 0.0426(7) Uani 1 1 d . . . . .
H10J H -0.4340 0.2009 0.9186 0.064 Uiso 1 1 calc R U . . .
H10K H -0.3310 0.2312 0.9286 0.064 Uiso 1 1 calc R U . . .
H10L H -0.3869 0.2165 0.8654 0.064 Uiso 1 1 calc R U . . .
C111 C 0.07365(18) 0.22491(10) 0.72375(10) 0.0268(5) Uani 1 1 d . . . . .
C112 C 0.16883(17) 0.20290(9) 0.74959(10) 0.0249(5) Uani 1 1 d . . . . .
C113 C 0.22984(18) 0.17979(10) 0.71536(10) 0.0279(5) Uani 1 1 d . . . . .
C114 C 0.1946(2) 0.18175(11) 0.65747(11) 0.0315(5) Uani 1 1 d . . . . .
H11A H 0.2334 0.1662 0.6336 0.038 Uiso 1 1 calc R U . . .
C115 C 0.1026(2) 0.20584(11) 0.63045(10) 0.0336(6) Uani 1 1 d D U . . .
C116 C 0.0441(2) 0.22704(11) 0.66384(11) 0.0336(6) Uani 1 1 d . . . . .
H11B H -0.0165 0.2432 0.6468 0.040 Uiso 1 1 calc R U . . .
C117 C 0.32752(19) 0.15445(11) 0.74389(11) 0.0334(6) Uani 1 1 d . . . . .
C118 C 0.3943(2) 0.19597(14) 0.77823(12) 0.0418(7) Uani 1 1 d . . . . .
H11C H 0.4569 0.1798 0.7965 0.063 Uiso 1 1 calc R U . . .
H11D H 0.4067 0.2240 0.7527 0.063 Uiso 1 1 calc R U . . .
H11E H 0.3622 0.2106 0.8074 0.063 Uiso 1 1 calc R U . . .
C119 C 0.3810(2) 0.13134(14) 0.69941(13) 0.0451(7) Uani 1 1 d . . . . .
H11F H 0.4431 0.1154 0.7188 0.068 Uiso 1 1 calc R U . . .
H11G H 0.3394 0.1046 0.6770 0.068 Uiso 1 1 calc R U . . .
H11H H 0.3944 0.1593 0.6741 0.068 Uiso 1 1 calc R U . . .
C120 C 0.3079(2) 0.10911(12) 0.78222(13) 0.0427(7) Uani 1 1 d . . . . .
H12A H 0.3705 0.0929 0.8005 0.064 Uiso 1 1 calc R U . . .
H12B H 0.2748 0.1226 0.8115 0.064 Uiso 1 1 calc R U . . .
H12C H 0.2660 0.0829 0.7591 0.064 Uiso 1 1 calc R U . . .
C121 C 0.0694(3) 0.20444(13) 0.56531(12) 0.0523(8) Uani 1 1 d D U . . .
C122 C 0.1489(3) 0.1910(2) 0.5339(2) 0.0465(15) Uiso 0.638(10) 1 d D U P A 1
H12D H 0.1824 0.1589 0.5499 0.070 Uiso 0.638(10) 1 calc R U P A 1
H12E H 0.1198 0.1855 0.4936 0.070 Uiso 0.638(10) 1 calc R U P A 1
H12F H 0.1964 0.2198 0.5378 0.070 Uiso 0.638(10) 1 calc R U P A 1
C123 C -0.0078(3) 0.15613(16) 0.55177(19) 0.0363(13) Uiso 0.638(10) 1 d D U P A
1
H12G H 0.0252 0.1234 0.5662 0.054 Uiso 0.638(10) 1 calc R U P A 1
H12H H -0.0632 0.1625 0.5704 0.054 Uiso 0.638(10) 1 calc R U P A 1
H12I H -0.0321 0.1533 0.5105 0.054 Uiso 0.638(10) 1 calc R U P A 1
C124 C 0.0151(5) 0.2538(2) 0.5423(2) 0.0364(16) Uiso 0.638(10) 1 d D U P A 1
H12J H -0.0361 0.2614 0.5637 0.055 Uiso 0.638(10) 1 calc R U P A 1
H12K H 0.0615 0.2832 0.5462 0.055 Uiso 0.638(10) 1 calc R U P A 1
H12L H -0.0152 0.2489 0.5020 0.055 Uiso 0.638(10) 1 calc R U P A 1
C12A C 0.1692(7) 0.2234(7) 0.5444(5) 0.107(6) Uiso 0.362(10) 1 d D . P A 2
H12M H 0.1887 0.2582 0.5600 0.160 Uiso 0.362(10) 1 calc R U P A 2
H12N H 0.2224 0.1984 0.5579 0.160 Uiso 0.362(10) 1 calc R U P A 2
H12O H 0.1561 0.2249 0.5027 0.160 Uiso 0.362(10) 1 calc R U P A 2
C12B C 0.0435(14) 0.1523(4) 0.5408(5) 0.130(7) Uiso 0.362(10) 1 d D . P A 2
H12P H 0.0234 0.1552 0.4993 0.195 Uiso 0.362(10) 1 calc R U P A 2
H12Q H 0.1007 0.1290 0.5504 0.195 Uiso 0.362(10) 1 calc R U P A 2
H12R H -0.0108 0.1378 0.5563 0.195 Uiso 0.362(10) 1 calc R U P A 2
C12C C -0.0030(8) 0.2482(4) 0.5428(4) 0.047(4) Uiso 0.362(10) 1 d D . P A 2
H12S H 0.0206 0.2812 0.5616 0.070 Uiso 0.362(10) 1 calc R U P A 2
H12T H -0.0084 0.2517 0.5016 0.070 Uiso 0.362(10) 1 calc R U P A 2
H12U H -0.0676 0.2396 0.5507 0.070 Uiso 0.362(10) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O51 1.8791(18) . ?
Al1 O11 1.8897(18) . ?
Al1 O32 1.8958(19) . ?
Al1 O71 1.8945(18) . ?
Al1 O12 1.9061(18) . ?
Al1 O31 1.9100(18) . ?
Al1 Al2 2.9569(10) . ?
Al2 O71 1.8697(18) . ?
Al2 O51 1.8893(18) . ?
Al2 O111 1.8904(18) . ?
Al2 O92 1.8971(19) . ?
Al2 O112 1.9066(18) . ?
Al2 O91 1.9127(18) . ?
O11 C11 1.293(3) . ?
O12 C12 1.288(3) . ?
O31 C31 1.296(3) . ?
O32 C32 1.286(3) . ?
O51 C51 1.386(3) . ?
O52 C52 1.376(3) . ?
O52 H52A 0.8400 . ?
O71 C71 1.386(3) . ?
O72 C72 1.374(3) . ?
O72 H72A 0.8400 . ?
O91 C91 1.297(3) . ?
O92 C92 1.288(3) . ?
O111 C111 1.291(3) . ?
O112 C112 1.291(3) . ?
C11 C16 1.408(4) . ?
C11 C12 1.451(3) . ?
C12 C13 1.434(3) . ?
C13 C14 1.371(4) . ?
C13 C17 1.531(4) . ?
C14 C15 1.435(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.370(4) . ?
C15 C21 1.531(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.528(4) . ?
C17 C19 1.528(4) . ?
C17 C20 1.545(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C24 1.526(5) . ?
C21 C22 1.539(7) . ?
C21 C23 1.562(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C31 C36 1.405(3) . ?
C31 C32 1.457(3) . ?
C32 C33 1.432(4) . ?
C33 C34 1.360(4) . ?
C33 C37 1.535(4) . ?
C34 C35 1.436(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.375(4) . ?
C35 C41 1.526(4) . ?
C36 H36A 0.9500 . ?
C37 C39 1.532(5) . ?
C37 C40 1.537(6) . ?
C37 C38 1.538(7) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C44 1.505(5) . ?
C41 C42 1.534(5) . ?
C41 C43 1.551(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C51 C56 1.384(3) . ?
C51 C52 1.390(3) . ?
C52 C53 1.407(3) . ?
C53 C54 1.390(4) . ?
C53 C57 1.543(4) . ?
C54 C55 1.396(4) . ?
C54 H54A 0.9500 . ?
C55 C56 1.386(3) . ?
C55 C61 1.542(4) . ?
C56 H56A 0.9500 . ?
C57 C60 1.537(4) . ?
C57 C58 1.532(4) . ?
C57 C59 1.538(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.526(5) . ?
C61 C64 1.536(4) . ?
C61 C63 1.546(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C71 C72 1.382(3) . ?
C71 C76 1.389(3) . ?
C72 C73 1.401(4) . ?
C73 C74 1.398(4) . ?
C73 C77 1.534(4) . ?
C74 C75 1.389(4) . ?
C74 H74A 0.9500 . ?
C75 C76 1.392(3) . ?
C75 C81 1.541(3) . ?
C76 H76A 0.9500 . ?
C77 C80 1.528(4) . ?
C77 C78 1.524(6) . ?
C77 C79 1.546(5) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C83 1.511(5) . ?
C81 C82 1.541(5) . ?
C81 C84 1.550(5) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C91 C96 1.413(3) . ?
C91 C92 1.458(3) . ?
C92 C93 1.428(3) . ?
C93 C94 1.368(4) . ?
C93 C97 1.533(4) . ?
C94 C95 1.440(4) . ?
C94 H94A 0.9500 . ?
C95 C96 1.374(3) . ?
C95 C101 1.534(3) . ?
C96 H96A 0.9500 . ?
C97 C99 1.530(4) . ?
C97 C100 1.539(5) . ?
C97 C98 1.535(4) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 C104 1.524(4) . ?
C101 C102 1.540(4) . ?
C101 C103 1.539(4) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C111 C116 1.413(3) . ?
C111 C112 1.453(3) . ?
C112 C113 1.425(3) . ?
C113 C114 1.376(3) . ?
C113 C117 1.531(4) . ?
C114 C115 1.445(4) . ?
C114 H11A 0.9500 . ?
C115 C116 1.367(4) . ?
C115 C121 1.537(4) . ?
C116 H11B 0.9500 . ?
C117 C118 1.532(4) . ?
C117 C120 1.537(4) . ?
C117 C119 1.539(4) . ?
C118 H11C 0.9800 . ?
C118 H11D 0.9800 . ?
C118 H11E 0.9800 . ?
C119 H11F 0.9800 . ?
C119 H11G 0.9800 . ?
C119 H11H 0.9800 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C121 C12B 1.469(7) . ?
C121 C124 1.512(5) . ?
C121 C122 1.500(5) . ?
C121 C12C 1.524(7) . ?
C121 C12A 1.644(8) . ?
C121 C123 1.622(5) . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C123 H12G 0.9800 . ?
C123 H12H 0.9800 . ?
C123 H12I 0.9800 . ?
C124 H12J 0.9800 . ?
C124 H12K 0.9800 . ?
C124 H12L 0.9800 . ?
C12A H12M 0.9800 . ?
C12A H12N 0.9800 . ?
C12A H12O 0.9800 . ?
C12B H12P 0.9800 . ?
C12B H12Q 0.9800 . ?
C12B H12R 0.9800 . ?
C12C H12S 0.9800 . ?
C12C H12T 0.9800 . ?
C12C H12U 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O51 Al1 O11 93.81(8) . . ?
O51 Al1 O32 169.78(8) . . ?
O11 Al1 O32 95.84(9) . . ?
O51 Al1 O71 76.35(7) . . ?
O11 Al1 O71 167.71(9) . . ?
O32 Al1 O71 94.48(8) . . ?
O51 Al1 O12 96.58(8) . . ?
O11 Al1 O12 84.11(7) . . ?
O32 Al1 O12 87.76(8) . . ?
O71 Al1 O12 89.66(7) . . ?
O51 Al1 O31 92.43(8) . . ?
O11 Al1 O31 92.00(8) . . ?
O32 Al1 O31 83.90(8) . . ?
O71 Al1 O31 95.71(8) . . ?
O12 Al1 O31 170.40(9) . . ?
O51 Al1 Al2 38.43(5) . . ?
O11 Al1 Al2 131.68(7) . . ?
O32 Al1 Al2 132.34(6) . . ?
O71 Al1 Al2 37.93(5) . . ?
O12 Al1 Al2 93.09(6) . . ?
O31 Al1 Al2 96.04(6) . . ?
O71 Al2 O51 76.70(7) . . ?
O71 Al2 O111 93.89(8) . . ?
O51 Al2 O111 168.09(8) . . ?
O71 Al2 O92 169.99(8) . . ?
O51 Al2 O92 94.53(8) . . ?
O111 Al2 O92 95.41(8) . . ?
O71 Al2 O112 97.11(8) . . ?
O51 Al2 O112 89.77(7) . . ?
O111 Al2 O112 84.10(8) . . ?
O92 Al2 O112 87.54(8) . . ?
O71 Al2 O91 92.47(8) . . ?
O51 Al2 O91 96.24(8) . . ?
O111 Al2 O91 91.38(8) . . ?
O92 Al2 O91 83.61(8) . . ?
O112 Al2 O91 169.66(8) . . ?
O71 Al2 Al1 38.53(5) . . ?
O51 Al2 Al1 38.19(5) . . ?
O111 Al2 Al1 132.15(6) . . ?
O92 Al2 Al1 132.43(6) . . ?
O112 Al2 Al1 95.22(6) . . ?
O91 Al2 Al1 94.71(6) . . ?
C11 O11 Al1 112.73(16) . . ?
C12 O12 Al1 112.91(15) . . ?
C31 O31 Al1 112.77(15) . . ?
C32 O32 Al1 113.48(16) . . ?
C51 O51 Al1 127.57(15) . . ?
C51 O51 Al2 126.93(15) . . ?
Al1 O51 Al2 103.38(8) . . ?
C52 O52 H52A 109.5 . . ?
C71 O71 Al2 126.91(15) . . ?
C71 O71 Al1 128.60(15) . . ?
Al2 O71 Al1 103.54(8) . . ?
C72 O72 H72A 109.5 . . ?
C91 O91 Al2 113.04(15) . . ?
C92 O92 Al2 113.84(15) . . ?
C111 O111 Al2 112.86(15) . . ?
C112 O112 Al2 112.68(15) . . ?
O11 C11 C16 124.7(2) . . ?
O11 C11 C12 115.5(2) . . ?
C16 C11 C12 119.8(2) . . ?
O12 C12 C13 125.0(2) . . ?
O12 C12 C11 114.5(2) . . ?
C13 C12 C11 120.5(2) . . ?
C14 C13 C12 115.9(2) . . ?
C14 C13 C17 124.6(2) . . ?
C12 C13 C17 119.5(2) . . ?
C13 C14 C15 124.7(2) . . ?
C13 C14 H14A 117.7 . . ?
C15 C14 H14A 117.7 . . ?
C16 C15 C14 119.0(3) . . ?
C16 C15 C21 123.0(3) . . ?
C14 C15 C21 118.0(3) . . ?
C15 C16 C11 120.0(3) . . ?
C15 C16 H16A 120.0 . . ?
C11 C16 H16A 120.0 . . ?
C18 C17 C13 109.5(2) . . ?
C18 C17 C19 108.2(3) . . ?
C13 C17 C19 111.1(2) . . ?
C18 C17 C20 110.9(2) . . ?
C13 C17 C20 109.2(2) . . ?
C19 C17 C20 108.0(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C21 C24 111.2(3) . . ?
C15 C21 C22 109.6(4) . . ?
C24 C21 C22 108.4(5) . . ?
C15 C21 C23 108.2(4) . . ?
C24 C21 C23 109.1(5) . . ?
C22 C21 C23 110.4(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O31 C31 C36 125.3(2) . . ?
O31 C31 C32 114.7(2) . . ?
C36 C31 C32 120.0(2) . . ?
O32 C32 C33 124.7(2) . . ?
O32 C32 C31 115.0(2) . . ?
C33 C32 C31 120.3(2) . . ?
C34 C33 C32 116.0(3) . . ?
C34 C33 C37 123.7(3) . . ?
C32 C33 C37 120.3(3) . . ?
C33 C34 C35 125.2(3) . . ?
C33 C34 H34A 117.4 . . ?
C35 C34 H34A 117.4 . . ?
C36 C35 C34 118.7(3) . . ?
C36 C35 C41 124.0(3) . . ?
C34 C35 C41 117.2(3) . . ?
C35 C36 C31 119.8(3) . . ?
C35 C36 H36A 120.1 . . ?
C31 C36 H36A 120.1 . . ?
C39 C37 C33 110.1(3) . . ?
C39 C37 C40 107.4(3) . . ?
C33 C37 C40 111.3(3) . . ?
C39 C37 C38 109.4(4) . . ?
C33 C37 C38 108.9(3) . . ?
C40 C37 C38 109.7(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C44 C41 C35 112.2(3) . . ?
C44 C41 C42 109.7(4) . . ?
C35 C41 C42 109.4(3) . . ?
C44 C41 C43 107.8(3) . . ?
C35 C41 C43 108.8(3) . . ?
C42 C41 C43 108.8(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C56 C51 C52 121.8(2) . . ?
C56 C51 O51 120.3(2) . . ?
C52 C51 O51 117.9(2) . . ?
O52 C52 C51 119.3(2) . . ?
O52 C52 C53 121.0(2) . . ?
C51 C52 C53 119.7(2) . . ?
C54 C53 C52 116.8(2) . . ?
C54 C53 C57 122.3(2) . . ?
C52 C53 C57 120.9(2) . . ?
C55 C54 C53 124.1(2) . . ?
C55 C54 H54A 118.0 . . ?
C53 C54 H54A 118.0 . . ?
C56 C55 C54 117.6(2) . . ?
C56 C55 C61 121.8(2) . . ?
C54 C55 C61 120.6(2) . . ?
C51 C56 C55 119.9(2) . . ?
C51 C56 H56A 120.1 . . ?
C55 C56 H56A 120.0 . . ?
C60 C57 C53 109.4(2) . . ?
C60 C57 C58 109.9(3) . . ?
C53 C57 C58 111.1(2) . . ?
C60 C57 C59 108.1(3) . . ?
C53 C57 C59 111.3(2) . . ?
C58 C57 C59 106.9(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C64 108.9(3) . . ?
C62 C61 C55 109.3(3) . . ?
C64 C61 C55 111.4(2) . . ?
C62 C61 C63 109.9(3) . . ?
C64 C61 C63 108.5(3) . . ?
C55 C61 C63 108.8(2) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C72 C71 O71 117.9(2) . . ?
C72 C71 C76 121.9(2) . . ?
O71 C71 C76 120.2(2) . . ?
C71 C72 O72 119.8(2) . . ?
C71 C72 C73 120.1(2) . . ?
O72 C72 C73 120.1(2) . . ?
C72 C73 C74 116.8(2) . . ?
C72 C73 C77 121.3(2) . . ?
C74 C73 C77 121.8(2) . . ?
C75 C74 C73 123.7(2) . . ?
C75 C74 H74A 118.1 . . ?
C73 C74 H74A 118.1 . . ?
C74 C75 C76 118.0(2) . . ?
C74 C75 C81 120.7(2) . . ?
C76 C75 C81 121.3(2) . . ?
C71 C76 C75 119.4(2) . . ?
C71 C76 H76A 120.3 . . ?
C75 C76 H76A 120.3 . . ?
C80 C77 C73 112.7(3) . . ?
C80 C77 C78 106.0(3) . . ?
C73 C77 C78 110.6(3) . . ?
C80 C77 C79 107.9(3) . . ?
C73 C77 C79 108.1(3) . . ?
C78 C77 C79 111.5(3) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C83 C81 C75 110.8(3) . . ?
C83 C81 C82 109.2(3) . . ?
C75 C81 C82 111.6(2) . . ?
C83 C81 C84 109.7(3) . . ?
C75 C81 C84 108.0(3) . . ?
C82 C81 C84 107.3(3) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O91 C91 C96 125.0(2) . . ?
O91 C91 C92 114.7(2) . . ?
C96 C91 C92 120.3(2) . . ?
O92 C92 C93 124.9(2) . . ?
O92 C92 C91 114.8(2) . . ?
C93 C92 C91 120.3(2) . . ?
C94 C93 C92 116.1(2) . . ?
C94 C93 C97 124.1(2) . . ?
C92 C93 C97 119.8(2) . . ?
C93 C94 C95 125.1(2) . . ?
C93 C94 H94A 117.5 . . ?
C95 C94 H94A 117.5 . . ?
C96 C95 C94 118.8(2) . . ?
C96 C95 C101 123.0(2) . . ?
C94 C95 C101 118.1(2) . . ?
C95 C96 C91 119.4(2) . . ?
C95 C96 H96A 120.3 . . ?
C91 C96 H96A 120.3 . . ?
C99 C97 C93 111.3(2) . . ?
C99 C97 C100 108.0(3) . . ?
C93 C97 C100 110.2(2) . . ?
C99 C97 C98 108.7(3) . . ?
C93 C97 C98 108.7(2) . . ?
C100 C97 C98 109.8(3) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C97 C100 H10A 109.5 . . ?
C97 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C97 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C104 C101 C95 111.5(2) . . ?
C104 C101 C102 109.5(2) . . ?
C95 C101 C102 108.7(2) . . ?
C104 C101 C103 107.5(2) . . ?
C95 C101 C103 111.0(2) . . ?
C102 C101 C103 108.7(2) . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C101 C103 H10G 109.5 . . ?
C101 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
C101 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C101 C104 H10J 109.5 . . ?
C101 C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
C101 C104 H10L 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
O111 C111 C116 124.8(2) . . ?
O111 C111 C112 115.4(2) . . ?
C116 C111 C112 119.8(2) . . ?
O112 C112 C113 124.7(2) . . ?
O112 C112 C111 114.5(2) . . ?
C113 C112 C111 120.8(2) . . ?
C114 C113 C112 116.0(2) . . ?
C114 C113 C117 124.3(2) . . ?
C112 C113 C117 119.7(2) . . ?
C113 C114 C115 124.4(2) . . ?
C113 C114 H11A 117.8 . . ?
C115 C114 H11A 117.8 . . ?
C116 C115 C114 118.9(2) . . ?
C116 C115 C121 121.1(2) . . ?
C114 C115 C121 119.9(2) . . ?
C115 C116 C111 119.9(2) . . ?
C115 C116 H11B 120.0 . . ?
C111 C116 H11B 120.0 . . ?
C113 C117 C118 109.4(2) . . ?
C113 C117 C120 109.5(2) . . ?
C118 C117 C120 111.1(2) . . ?
C113 C117 C119 111.2(2) . . ?
C118 C117 C119 108.2(2) . . ?
C120 C117 C119 107.4(2) . . ?
C117 C118 H11C 109.5 . . ?
C117 C118 H11D 109.5 . . ?
H11C C118 H11D 109.5 . . ?
C117 C118 H11E 109.5 . . ?
H11C C118 H11E 109.5 . . ?
H11D C118 H11E 109.5 . . ?
C117 C119 H11F 109.5 . . ?
C117 C119 H11G 109.5 . . ?
H11F C119 H11G 109.5 . . ?
C117 C119 H11H 109.5 . . ?
H11F C119 H11H 109.5 . . ?
H11G C119 H11H 109.5 . . ?
C117 C120 H12A 109.5 . . ?
C117 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C117 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C124 C121 C122 111.7(3) . . ?
C12B C121 C115 115.2(6) . . ?
C124 C121 C115 112.0(3) . . ?
C122 C121 C115 114.8(3) . . ?
C12B C121 C12C 115.6(6) . . ?
C115 C121 C12C 112.4(4) . . ?
C12B C121 C12A 107.2(6) . . ?
C115 C121 C12A 102.1(5) . . ?
C12C C121 C12A 102.3(5) . . ?
C124 C121 C123 107.5(3) . . ?
C122 C121 C123 104.5(3) . . ?
C115 C121 C123 105.6(3) . . ?
C121 C122 H12D 109.5 . . ?
C121 C122 H12E 109.5 . . ?
H12D C122 H12E 109.5 . . ?
C121 C122 H12F 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C121 C123 H12G 109.5 . . ?
C121 C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
C121 C123 H12I 109.5 . . ?
H12G C123 H12I 109.5 . . ?
H12H C123 H12I 109.5 . . ?
C121 C124 H12J 109.5 . . ?
C121 C124 H12K 109.5 . . ?
H12J C124 H12K 109.5 . . ?
C121 C124 H12L 109.5 . . ?
H12J C124 H12L 109.5 . . ?
H12K C124 H12L 109.5 . . ?
C121 C12A H12M 109.5 . . ?
C121 C12A H12N 109.5 . . ?
H12M C12A H12N 109.5 . . ?
C121 C12A H12O 109.5 . . ?
H12M C12A H12O 109.5 . . ?
H12N C12A H12O 109.5 . . ?
C121 C12B H12P 109.5 . . ?
C121 C12B H12Q 109.5 . . ?
H12P C12B H12Q 109.5 . . ?
C121 C12B H12R 109.5 . . ?
H12P C12B H12R 109.5 . . ?
H12Q C12B H12R 109.5 . . ?
C121 C12C H12S 109.5 . . ?
C121 C12C H12T 109.5 . . ?
H12S C12C H12T 109.5 . . ?
C121 C12C H12U 109.5 . . ?
H12S C12C H12U 109.5 . . ?
H12T C12C H12U 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
O51 Al1 O11 C11 -99.06(19) . . . . ?
O32 Al1 O11 C11 84.31(19) . . . . ?
O71 Al1 O11 C11 -62.7(5) . . . . ?
O12 Al1 O11 C11 -2.82(19) . . . . ?
O31 Al1 O11 C11 168.37(19) . . . . ?
Al2 Al1 O11 C11 -91.72(19) . . . . ?
O51 Al1 O32 C32 -66.8(5) . . . . ?
O11 Al1 O32 C32 93.88(17) . . . . ?
O71 Al1 O32 C32 -92.79(17) . . . . ?
O12 Al1 O32 C32 177.73(17) . . . . ?
O31 Al1 O32 C32 2.48(17) . . . . ?
Al2 Al1 O32 C32 -90.13(17) . . . . ?
O11 Al1 O51 C51 6.98(19) . . . . ?
O32 Al1 O51 C51 167.8(4) . . . . ?
O71 Al1 O51 C51 -165.57(19) . . . . ?
O12 Al1 O51 C51 -77.53(19) . . . . ?
O31 Al1 O51 C51 99.15(18) . . . . ?
Al2 Al1 O51 C51 -164.2(2) . . . . ?
O11 Al1 O51 Al2 171.17(8) . . . . ?
O32 Al1 O51 Al2 -28.0(5) . . . . ?
O71 Al1 O51 Al2 -1.37(7) . . . . ?
O12 Al1 O51 Al2 86.67(8) . . . . ?
O31 Al1 O51 Al2 -96.66(8) . . . . ?
O71 Al2 O51 C51 165.72(19) . . . . ?
O111 Al2 O51 C51 -155.8(4) . . . . ?
O92 Al2 O51 C51 -9.40(19) . . . . ?
O112 Al2 O51 C51 -96.92(18) . . . . ?
O91 Al2 O51 C51 74.65(18) . . . . ?
Al1 Al2 O51 C51 164.3(2) . . . . ?
O71 Al2 O51 Al1 1.38(8) . . . . ?
O111 Al2 O51 Al1 39.8(4) . . . . ?
O92 Al2 O51 Al1 -173.73(8) . . . . ?
O112 Al2 O51 Al1 98.75(9) . . . . ?
O91 Al2 O51 Al1 -89.68(8) . . . . ?
O51 Al2 O71 C71 168.15(19) . . . . ?
O111 Al2 O71 C71 -4.46(19) . . . . ?
O92 Al2 O71 C71 -162.6(4) . . . . ?
O112 Al2 O71 C71 80.07(18) . . . . ?
O91 Al2 O71 C71 -96.02(18) . . . . ?
Al1 Al2 O71 C71 169.5(2) . . . . ?
O51 Al2 O71 Al1 -1.37(8) . . . . ?
O111 Al2 O71 Al1 -173.98(8) . . . . ?
O92 Al2 O71 Al1 27.8(5) . . . . ?
O112 Al2 O71 Al1 -89.45(8) . . . . ?
O91 Al2 O71 Al1 94.46(8) . . . . ?
O51 Al1 O71 C71 -167.89(19) . . . . ?
O11 Al1 O71 C71 154.6(4) . . . . ?
O32 Al1 O71 C71 7.52(19) . . . . ?
O12 Al1 O71 C71 95.25(19) . . . . ?
O31 Al1 O71 C71 -76.77(19) . . . . ?
Al2 Al1 O71 C71 -169.3(2) . . . . ?
O51 Al1 O71 Al2 1.38(8) . . . . ?
O11 Al1 O71 Al2 -36.1(4) . . . . ?
O32 Al1 O71 Al2 176.80(8) . . . . ?
O12 Al1 O71 Al2 -95.47(9) . . . . ?
O31 Al1 O71 Al2 92.50(9) . . . . ?
O71 Al2 O92 C92 68.7(5) . . . . ?
O51 Al2 O92 C92 97.16(16) . . . . ?
O111 Al2 O92 C92 -89.42(16) . . . . ?
O112 Al2 O92 C92 -173.26(16) . . . . ?
O91 Al2 O92 C92 1.37(16) . . . . ?
Al1 Al2 O92 C92 91.92(17) . . . . ?
O71 Al2 O111 C111 100.67(17) . . . . ?
O51 Al2 O111 C111 63.3(5) . . . . ?
O92 Al2 O111 C111 -83.05(17) . . . . ?
O112 Al2 O111 C111 3.91(17) . . . . ?
O91 Al2 O111 C111 -166.76(17) . . . . ?
Al1 Al2 O111 C111 95.62(17) . . . . ?
Al1 O11 C11 C16 -179.7(3) . . . . ?
Al1 O11 C11 C12 0.8(3) . . . . ?
Al1 O12 C12 C13 174.3(2) . . . . ?
Al1 O12 C12 C11 -5.2(3) . . . . ?
O11 C11 C12 O12 3.0(4) . . . . ?
C16 C11 C12 O12 -176.5(3) . . . . ?
O11 C11 C12 C13 -176.5(2) . . . . ?
C16 C11 C12 C13 3.9(4) . . . . ?
O12 C12 C13 C14 177.8(3) . . . . ?
C11 C12 C13 C14 -2.8(4) . . . . ?
O12 C12 C13 C17 -2.7(4) . . . . ?
C11 C12 C13 C17 176.8(3) . . . . ?
C12 C13 C14 C15 1.2(5) . . . . ?
C17 C13 C14 C15 -178.3(3) . . . . ?
C13 C14 C15 C16 -0.7(6) . . . . ?
C13 C14 C15 C21 178.4(4) . . . . ?
C14 C15 C16 C11 1.8(6) . . . . ?
C21 C15 C16 C11 -177.3(4) . . . . ?
O11 C11 C16 C15 177.1(3) . . . . ?
C12 C11 C16 C15 -3.4(5) . . . . ?
C14 C13 C17 C18 -118.6(3) . . . . ?
C12 C13 C17 C18 61.9(3) . . . . ?
C14 C13 C17 C19 0.8(5) . . . . ?
C12 C13 C17 C19 -178.7(3) . . . . ?
C14 C13 C17 C20 119.9(3) . . . . ?
C12 C13 C17 C20 -59.6(4) . . . . ?
C16 C15 C21 C24 2.2(7) . . . . ?
C14 C15 C21 C24 -177.0(5) . . . . ?
C16 C15 C21 C22 122.0(4) . . . . ?
C14 C15 C21 C22 -57.2(5) . . . . ?
C16 C15 C21 C23 -117.6(4) . . . . ?
C14 C15 C21 C23 63.2(5) . . . . ?
Al1 O31 C31 C36 -179.1(2) . . . . ?
Al1 O31 C31 C32 1.5(3) . . . . ?
Al1 O32 C32 C33 176.8(2) . . . . ?
Al1 O32 C32 C31 -2.3(3) . . . . ?
O31 C31 C32 O32 0.5(3) . . . . ?
C36 C31 C32 O32 -178.9(2) . . . . ?
O31 C31 C32 C33 -178.7(2) . . . . ?
C36 C31 C32 C33 1.9(4) . . . . ?
O32 C32 C33 C34 179.7(3) . . . . ?
C31 C32 C33 C34 -1.2(4) . . . . ?
O32 C32 C33 C37 0.2(4) . . . . ?
C31 C32 C33 C37 179.3(3) . . . . ?
C32 C33 C34 C35 0.0(5) . . . . ?
C37 C33 C34 C35 179.5(3) . . . . ?
C33 C34 C35 C36 0.5(5) . . . . ?
C33 C34 C35 C41 -178.3(3) . . . . ?
C34 C35 C36 C31 0.2(4) . . . . ?
C41 C35 C36 C31 178.9(3) . . . . ?
O31 C31 C36 C35 179.3(2) . . . . ?
C32 C31 C36 C35 -1.3(4) . . . . ?
C34 C33 C37 C39 122.9(4) . . . . ?
C32 C33 C37 C39 -57.6(4) . . . . ?
C34 C33 C37 C40 4.0(5) . . . . ?
C32 C33 C37 C40 -176.6(4) . . . . ?
C34 C33 C37 C38 -117.1(4) . . . . ?
C32 C33 C37 C38 62.4(4) . . . . ?
C36 C35 C41 C44 -1.9(5) . . . . ?
C34 C35 C41 C44 176.8(3) . . . . ?
C36 C35 C41 C42 120.1(4) . . . . ?
C34 C35 C41 C42 -61.2(4) . . . . ?
C36 C35 C41 C43 -121.2(4) . . . . ?
C34 C35 C41 C43 57.6(4) . . . . ?
Al1 O51 C51 C56 80.6(3) . . . . ?
Al2 O51 C51 C56 -80.1(3) . . . . ?
Al1 O51 C51 C52 -99.6(2) . . . . ?
Al2 O51 C51 C52 99.8(2) . . . . ?
C56 C51 C52 O52 -176.6(2) . . . . ?
O51 C51 C52 O52 3.6(4) . . . . ?
C56 C51 C52 C53 2.9(4) . . . . ?
O51 C51 C52 C53 -176.9(2) . . . . ?
O52 C52 C53 C54 177.0(2) . . . . ?
C51 C52 C53 C54 -2.5(4) . . . . ?
O52 C52 C53 C57 -2.7(4) . . . . ?
C51 C52 C53 C57 177.8(2) . . . . ?
C52 C53 C54 C55 -0.1(4) . . . . ?
C57 C53 C54 C55 179.6(3) . . . . ?
C53 C54 C55 C56 2.4(4) . . . . ?
C53 C54 C55 C61 -179.2(3) . . . . ?
C52 C51 C56 C55 -0.6(4) . . . . ?
O51 C51 C56 C55 179.3(2) . . . . ?
C54 C55 C56 C51 -2.0(4) . . . . ?
C61 C55 C56 C51 179.6(3) . . . . ?
C54 C53 C57 C60 -114.2(3) . . . . ?
C52 C53 C57 C60 65.4(3) . . . . ?
C54 C53 C57 C58 124.2(3) . . . . ?
C52 C53 C57 C58 -56.1(4) . . . . ?
C54 C53 C57 C59 5.2(4) . . . . ?
C52 C53 C57 C59 -175.2(3) . . . . ?
C56 C55 C61 C62 111.5(3) . . . . ?
C54 C55 C61 C62 -66.9(4) . . . . ?
C56 C55 C61 C64 -8.8(4) . . . . ?
C54 C55 C61 C64 172.8(3) . . . . ?
C56 C55 C61 C63 -128.4(3) . . . . ?
C54 C55 C61 C63 53.2(4) . . . . ?
Al2 O71 C71 C72 92.7(3) . . . . ?
Al1 O71 C71 C72 -100.3(2) . . . . ?
Al2 O71 C71 C76 -85.5(3) . . . . ?
Al1 O71 C71 C76 81.4(3) . . . . ?
O71 C71 C72 O72 -1.7(4) . . . . ?
C76 C71 C72 O72 176.5(2) . . . . ?
O71 C71 C72 C73 178.8(2) . . . . ?
C76 C71 C72 C73 -2.9(4) . . . . ?
C71 C72 C73 C74 1.9(4) . . . . ?
O72 C72 C73 C74 -177.5(3) . . . . ?
C71 C72 C73 C77 179.9(3) . . . . ?
O72 C72 C73 C77 0.5(4) . . . . ?
C72 C73 C74 C75 0.7(4) . . . . ?
C77 C73 C74 C75 -177.3(3) . . . . ?
C73 C74 C75 C76 -2.3(4) . . . . ?
C73 C74 C75 C81 178.1(3) . . . . ?
C72 C71 C76 C75 1.3(4) . . . . ?
O71 C71 C76 C75 179.5(2) . . . . ?
C74 C75 C76 C71 1.3(4) . . . . ?
C81 C75 C76 C71 -179.1(2) . . . . ?
C72 C73 C77 C80 174.3(3) . . . . ?
C74 C73 C77 C80 -7.8(5) . . . . ?
C72 C73 C77 C78 55.9(4) . . . . ?
C74 C73 C77 C78 -126.3(4) . . . . ?
C72 C73 C77 C79 -66.5(4) . . . . ?
C74 C73 C77 C79 111.3(3) . . . . ?
C74 C75 C81 C83 -52.6(4) . . . . ?
C76 C75 C81 C83 127.8(3) . . . . ?
C74 C75 C81 C82 -174.6(3) . . . . ?
C76 C75 C81 C82 5.8(4) . . . . ?
C74 C75 C81 C84 67.7(4) . . . . ?
C76 C75 C81 C84 -111.9(3) . . . . ?
Al2 O91 C91 C96 -178.89(19) . . . . ?
Al2 O91 C91 C92 1.1(3) . . . . ?
Al2 O92 C92 C93 178.65(19) . . . . ?
Al2 O92 C92 C91 -1.1(3) . . . . ?
O91 C91 C92 O92 0.0(3) . . . . ?
C96 C91 C92 O92 180.0(2) . . . . ?
O91 C91 C92 C93 -179.8(2) . . . . ?
C96 C91 C92 C93 0.2(3) . . . . ?
O92 C92 C93 C94 178.7(2) . . . . ?
C91 C92 C93 C94 -1.5(4) . . . . ?
O92 C92 C93 C97 -0.7(4) . . . . ?
C91 C92 C93 C97 179.1(2) . . . . ?
C92 C93 C94 C95 1.7(4) . . . . ?
C97 C93 C94 C95 -179.0(2) . . . . ?
C93 C94 C95 C96 -0.4(4) . . . . ?
C93 C94 C95 C101 -179.0(2) . . . . ?
C94 C95 C96 C91 -1.0(4) . . . . ?
C101 C95 C96 C91 177.5(2) . . . . ?
O91 C91 C96 C95 -178.9(2) . . . . ?
C92 C91 C96 C95 1.1(4) . . . . ?
C94 C93 C97 C99 5.0(4) . . . . ?
C92 C93 C97 C99 -175.7(3) . . . . ?
C94 C93 C97 C100 124.8(3) . . . . ?
C92 C93 C97 C100 -55.9(3) . . . . ?
C94 C93 C97 C98 -114.8(3) . . . . ?
C92 C93 C97 C98 64.5(3) . . . . ?
C96 C95 C101 C104 17.5(4) . . . . ?
C94 C95 C101 C104 -164.0(2) . . . . ?
C96 C95 C101 C102 -103.3(3) . . . . ?
C94 C95 C101 C102 75.2(3) . . . . ?
C96 C95 C101 C103 137.3(3) . . . . ?
C94 C95 C101 C103 -44.3(3) . . . . ?
Al2 O111 C111 C116 179.2(2) . . . . ?
Al2 O111 C111 C112 -1.3(3) . . . . ?
Al2 O112 C112 C113 -172.6(2) . . . . ?
Al2 O112 C112 C111 6.8(3) . . . . ?
O111 C111 C112 O112 -3.8(3) . . . . ?
C116 C111 C112 O112 175.8(2) . . . . ?
O111 C111 C112 C113 175.7(2) . . . . ?
C116 C111 C112 C113 -4.7(4) . . . . ?
O112 C112 C113 C114 -178.1(2) . . . . ?
C111 C112 C113 C114 2.5(4) . . . . ?
O112 C112 C113 C117 2.5(4) . . . . ?
C111 C112 C113 C117 -177.0(2) . . . . ?
C112 C113 C114 C115 0.8(4) . . . . ?
C117 C113 C114 C115 -179.7(3) . . . . ?
C113 C114 C115 C116 -2.0(4) . . . . ?
C113 C114 C115 C121 -178.4(3) . . . . ?
C114 C115 C116 C111 -0.3(4) . . . . ?
C121 C115 C116 C111 176.1(3) . . . . ?
O111 C111 C116 C115 -176.9(3) . . . . ?
C112 C111 C116 C115 3.6(4) . . . . ?
C114 C113 C117 C118 119.3(3) . . . . ?
C112 C113 C117 C118 -61.3(3) . . . . ?
C114 C113 C117 C120 -118.7(3) . . . . ?
C112 C113 C117 C120 60.7(3) . . . . ?
C114 C113 C117 C119 -0.2(4) . . . . ?
C112 C113 C117 C119 179.2(2) . . . . ?
C116 C115 C121 C12B -108.6(9) . . . . ?
C114 C115 C121 C12B 67.8(9) . . . . ?
C116 C115 C121 C124 38.6(5) . . . . ?
C114 C115 C121 C124 -145.1(4) . . . . ?
C116 C115 C121 C122 167.3(3) . . . . ?
C114 C115 C121 C122 -16.3(4) . . . . ?
C116 C115 C121 C12C 26.6(7) . . . . ?
C114 C115 C121 C12C -157.0(6) . . . . ?
C116 C115 C121 C12A 135.6(7) . . . . ?
C114 C115 C121 C12A -48.1(7) . . . . ?
C116 C115 C121 C123 -78.1(4) . . . . ?
C114 C115 C121 C123 98.3(3) . . . . ?

_refine_diff_density_max         1.666
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.076

