# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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#  data retrieval see:
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data_tis11

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            PPh4-Aletbat
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86.50 H113 Al Cl5 O4 P'
_chemical_formula_weight         1451.97

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.1582(14)
_cell_length_b                   28.5362(13)
_cell_length_c                   24.0085(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.869(1)
_cell_angle_gamma                90.00
_cell_volume                     17015.0(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4268
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      17.87

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6216
_exptl_absorpt_coefficient_mu    0.246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9457
_exptl_absorpt_correction_T_max  0.9688
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'ImuS microsource'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Bruker APEX-II Quazar'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33346
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.19
_diffrn_reflns_theta_max         19.78
_reflns_number_total             7693
_reflns_number_gt                4514
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1336P)²+58.7413P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7693
_refine_ls_number_parameters     1119
_refine_ls_number_restraints     3035
_refine_ls_R_factor_all          0.1435
_refine_ls_R_factor_gt           0.0843
_refine_ls_wR_factor_ref         0.2696
_refine_ls_wR_factor_gt          0.2228
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      0.913
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.28359(7) 0.05847(7) 0.95714(8) 0.0763(6) Uani 1 1 d U . .
C11 C 0.21512(13) 0.05550(16) 0.9484(2) 0.0703(17) Uani 1 1 d GU . .
C12 C 0.17440(19) 0.04424(17) 0.89234(17) 0.089(2) Uani 1 1 d GU . .
H12 H 0.1829 0.0381 0.8583 0.106 Uiso 1 1 calc R . .
C13 C 0.12129(16) 0.04196(17) 0.88608(18) 0.093(2) Uani 1 1 d GU . .
H13 H 0.0935 0.0343 0.8478 0.111 Uiso 1 1 calc R . .
C14 C 0.10889(13) 0.05096(17) 0.9358(2) 0.086(2) Uani 1 1 d GU . .
H14 H 0.0726 0.0494 0.9316 0.103 Uiso 1 1 calc R . .
C15 C 0.14961(19) 0.06222(17) 0.99187(19) 0.090(2) Uani 1 1 d GU . .
H15 H 0.1411 0.0684 1.0259 0.107 Uiso 1 1 calc R . .
C16 C 0.20273(16) 0.06449(16) 0.99814(16) 0.082(2) Uani 1 1 d GU . .
H16 H 0.2306 0.0722 1.0364 0.098 Uiso 1 1 calc R . .
C21 C 0.32424(17) 0.08818(17) 1.02597(18) 0.0770(19) Uani 1 1 d GU . .
C22 C 0.34097(19) 0.13393(18) 1.0239(2) 0.093(2) Uani 1 1 d GU . .
H22 H 0.3321 0.1490 0.9857 0.112 Uiso 1 1 calc R . .
C23 C 0.3707(2) 0.15768(15) 1.0776(3) 0.119(3) Uani 1 1 d GU . .
H23 H 0.3821 0.1889 1.0762 0.142 Uiso 1 1 calc R . .
C24 C 0.38365(18) 0.1357(2) 1.1334(2) 0.116(3) Uani 1 1 d GU . .
H24 H 0.4040 0.1519 1.1702 0.139 Uiso 1 1 calc R . .
C25 C 0.36692(19) 0.0899(2) 1.13552(18) 0.101(2) Uani 1 1 d GU . .
H25 H 0.3758 0.0749 1.1737 0.121 Uiso 1 1 calc R . .
C26 C 0.33721(18) 0.06618(15) 1.0818(2) 0.086(2) Uani 1 1 d GU . .
H26 H 0.3258 0.0349 1.0832 0.104 Uiso 1 1 calc R . .
C31 C 0.3105(2) 0.00107(15) 0.9606(2) 0.079(2) Uani 1 1 d GU . .
C32 C 0.36593(19) -0.00561(17) 0.9873(2) 0.096(2) Uani 1 1 d GU . .
H32 H 0.3892 0.0200 1.0057 0.115 Uiso 1 1 calc R . .
C33 C 0.38737(17) -0.0498(2) 0.9871(2) 0.105(3) Uani 1 1 d GU . .
H33 H 0.4252 -0.0544 1.0053 0.126 Uiso 1 1 calc R . .
C34 C 0.3534(3) -0.08732(15) 0.9602(3) 0.120(3) Uani 1 1 d GU . .
H34 H 0.3680 -0.1175 0.9600 0.144 Uiso 1 1 calc R . .
C35 C 0.2980(2) -0.08063(16) 0.9335(3) 0.135(3) Uani 1 1 d GU . .
H35 H 0.2747 -0.1063 0.9151 0.162 Uiso 1 1 calc R . .
C36 C 0.27652(16) -0.0364(2) 0.9337(2) 0.111(3) Uani 1 1 d GU . .
H36 H 0.2386 -0.0319 0.9155 0.133 Uiso 1 1 calc R . .
C41 C 0.2858(2) 0.08884(16) 0.89313(19) 0.0759(18) Uani 1 1 d GU . .
C42 C 0.32560(18) 0.07864(16) 0.8725(2) 0.094(2) Uani 1 1 d GU . .
H42 H 0.3512 0.0547 0.8917 0.113 Uiso 1 1 calc R . .
C43 C 0.3279(2) 0.1034(2) 0.8238(3) 0.117(3) Uani 1 1 d GU . .
H43 H 0.3552 0.0964 0.8097 0.140 Uiso 1 1 calc R . .
C44 C 0.2905(2) 0.13841(18) 0.7957(2) 0.106(3) Uani 1 1 d GU . .
H44 H 0.2921 0.1553 0.7624 0.128 Uiso 1 1 calc R . .
C45 C 0.2507(2) 0.14862(16) 0.8163(2) 0.092(2) Uani 1 1 d GU . .
H45 H 0.2250 0.1725 0.7971 0.110 Uiso 1 1 calc R . .
C46 C 0.24831(17) 0.12383(18) 0.8650(2) 0.094(2) Uani 1 1 d GU . .
H46 H 0.2211 0.1308 0.8791 0.113 Uiso 1 1 calc R . .
Al1_1 Al 0.0000 0.17651(8) 0.7500 0.0453(7) Uani 1 2 d SDU . .
O5_1 O -0.05427(15) 0.21279(13) 0.73419(15) 0.0609(11) Uani 1 1 d DU . .
C51_1 C -0.10531(11) 0.22989(14) 0.70629(16) 0.0544(16) Uani 1 1 d GDU . .
C52_1 C -0.13745(14) 0.21421(13) 0.64800(15) 0.0528(15) Uani 1 1 d GDU . .
C53_1 C -0.18964(13) 0.23111(14) 0.61825(13) 0.0596(17) Uani 1 1 d GDU . .
H53_1 H -0.2116 0.2204 0.5784 0.072 Uiso 1 1 calc R . .
C54_1 C -0.20968(11) 0.26369(15) 0.64680(17) 0.0622(17) Uani 1 1 d GDU . .
C55_1 C -0.17753(16) 0.27937(14) 0.70509(17) 0.078(2) Uani 1 1 d GDU . .
H55_1 H -0.1912 0.3016 0.7246 0.094 Uiso 1 1 calc R . .
C56_1 C -0.12535(15) 0.26247(15) 0.73483(13) 0.076(2) Uani 1 1 d GDU . .
C57_1 C -0.1159(2) 0.1774(2) 0.6178(2) 0.0571(16) Uani 1 1 d DU . .
H57A_1 H -0.1459 0.1653 0.5810 0.068 Uiso 1 1 calc R . .
H57B_1 H -0.1007 0.1509 0.6462 0.068 Uiso 1 1 calc R . .
C58_1 C -0.2688(2) 0.2829(2) 0.6134(3) 0.0689(18) Uani 1 1 d DU . .
C59_1 C -0.0904(3) 0.2788(3) 0.8011(3) 0.115(3) Uani 1 1 d DU . .
C581_1 C -0.3040(3) 0.2502(3) 0.5623(3) 0.115(3) Uani 1 1 d DU . .
H58A_1 H -0.3052 0.2191 0.5792 0.172 Uiso 1 1 calc R . .
H58B_1 H -0.2888 0.2474 0.5317 0.172 Uiso 1 1 calc R . .
H58C_1 H -0.3405 0.2629 0.5432 0.172 Uiso 1 1 calc R . .
C582_1 C -0.2958(3) 0.2863(3) 0.6582(3) 0.115(3) Uani 1 1 d DU . .
H58D_1 H -0.2971 0.2552 0.6748 0.173 Uiso 1 1 calc R . .
H58E_1 H -0.3325 0.2984 0.6370 0.173 Uiso 1 1 calc R . .
H58F_1 H -0.2751 0.3076 0.6915 0.173 Uiso 1 1 calc R . .
C583_1 C -0.2670(3) 0.3307(3) 0.5874(4) 0.142(4) Uani 1 1 d DU . .
H58G_1 H -0.2451 0.3518 0.6203 0.213 Uiso 1 1 calc R . .
H58H_1 H -0.3037 0.3432 0.5676 0.213 Uiso 1 1 calc R . .
H58I_1 H -0.2512 0.3281 0.5574 0.213 Uiso 1 1 calc R . .
C591_1 C -0.1219(4) 0.3156(4) 0.8224(3) 0.186(5) Uani 1 1 d DU . .
H59A_1 H -0.1298 0.3433 0.7960 0.279 Uiso 1 1 calc R . .
H59B_1 H -0.0999 0.3249 0.8646 0.279 Uiso 1 1 calc R . .
H59C_1 H -0.1557 0.3018 0.8201 0.279 Uiso 1 1 calc R . .
C592_1 C -0.0781(3) 0.2364(3) 0.8443(3) 0.137(3) Uani 1 1 d DU . .
H59D_1 H -0.1119 0.2228 0.8422 0.206 Uiso 1 1 calc R . .
H59E_1 H -0.0563 0.2466 0.8861 0.206 Uiso 1 1 calc R . .
H59F_1 H -0.0581 0.2129 0.8321 0.206 Uiso 1 1 calc R . .
C593_1 C -0.0387(3) 0.3017(3) 0.8043(3) 0.139(3) Uani 1 1 d DU . .
H59G_1 H -0.0475 0.3286 0.7766 0.208 Uiso 1 1 calc R . .
H59H_1 H -0.0178 0.2789 0.7924 0.208 Uiso 1 1 calc R . .
H59I_1 H -0.0174 0.3123 0.8461 0.208 Uiso 1 1 calc R . .
O6_1 O -0.00213(13) 0.13894(12) 0.69244(15) 0.0511(10) Uani 1 1 d DU . .
C61_1 C -0.00333(15) 0.13362(14) 0.63527(13) 0.0518(15) Uani 1 1 d GDU . .
C62_1 C -0.03958(14) 0.15993(13) 0.58756(17) 0.0557(16) Uani 1 1 d GDU . .
C63_1 C -0.04379(15) 0.15282(15) 0.52852(15) 0.0680(18) Uani 1 1 d GDU . .
H63_1 H -0.0686 0.1708 0.4959 0.082 Uiso 1 1 calc R . .
C64_1 C -0.01176(17) 0.11939(17) 0.51719(14) 0.077(2) Uani 1 1 d GDU . .
C65_1 C 0.02449(16) 0.09308(15) 0.56490(19) 0.087(2) Uani 1 1 d GDU . .
H65_1 H 0.0464 0.0702 0.5572 0.105 Uiso 1 1 calc R . .
C66_1 C 0.02870(15) 0.10020(14) 0.62394(16) 0.0703(18) Uani 1 1 d GDU . .
C67_1 C -0.0726(2) 0.1978(2) 0.5999(3) 0.0595(16) Uani 1 1 d DU . .
H67A_1 H -0.0898 0.2173 0.5630 0.071 Uiso 1 1 calc R . .
H67B_1 H -0.0486 0.2183 0.6331 0.071 Uiso 1 1 calc R . .
C68_1 C -0.0161(3) 0.1118(3) 0.4507(3) 0.108(3) Uani 1 1 d DU . .
C69_1 C 0.0704(3) 0.0700(3) 0.6763(3) 0.098(2) Uani 1 1 d DU . .
C681_1 C 0.0129(6) 0.0679(4) 0.4457(4) 0.239(7) Uani 1 1 d DU . .
H68A_1 H 0.0505 0.0694 0.4749 0.358 Uiso 1 1 calc R . .
H68B_1 H 0.0114 0.0654 0.4043 0.358 Uiso 1 1 calc R . .
H68C_1 H -0.0045 0.0405 0.4545 0.358 Uiso 1 1 calc R . .
C682_1 C -0.0728(3) 0.1101(6) 0.4062(4) 0.256(8) Uani 1 1 d DU . .
H68D_1 H -0.0915 0.0845 0.4168 0.384 Uiso 1 1 calc R . .
H68E_1 H -0.0741 0.1048 0.3653 0.384 Uiso 1 1 calc R . .
H68F_1 H -0.0905 0.1398 0.4069 0.384 Uiso 1 1 calc R . .
C683_1 C 0.0140(6) 0.1511(5) 0.4361(5) 0.263(8) Uani 1 1 d DU . .
H68G_1 H 0.0517 0.1508 0.4655 0.395 Uiso 1 1 calc R . .
H68H_1 H -0.0025 0.1812 0.4384 0.395 Uiso 1 1 calc R . .
H68I_1 H 0.0124 0.1467 0.3949 0.395 Uiso 1 1 calc R . .
C691_1 C 0.1026(3) 0.0375(4) 0.6518(4) 0.173(5) Uani 1 1 d DU . .
H69A_1 H 0.1214 0.0564 0.6325 0.260 Uiso 1 1 calc R . .
H69B_1 H 0.0778 0.0158 0.6219 0.260 Uiso 1 1 calc R . .
H69C_1 H 0.1289 0.0196 0.6857 0.260 Uiso 1 1 calc R . .
C692_1 C 0.0407(3) 0.0402(3) 0.7059(4) 0.123(3) Uani 1 1 d DU . .
H69D_1 H 0.0153 0.0193 0.6753 0.185 Uiso 1 1 calc R . .
H69E_1 H 0.0210 0.0607 0.7225 0.185 Uiso 1 1 calc R . .
H69F_1 H 0.0668 0.0215 0.7389 0.185 Uiso 1 1 calc R . .
C693_1 C 0.1112(3) 0.1030(3) 0.7236(3) 0.126(3) Uani 1 1 d DU . .
H69G_1 H 0.1296 0.1219 0.7037 0.190 Uiso 1 1 calc R . .
H69H_1 H 0.1377 0.0843 0.7562 0.190 Uiso 1 1 calc R . .
H69I_1 H 0.0922 0.1237 0.7408 0.190 Uiso 1 1 calc R . .
Al1_2 Al 0.49036(17) 0.09004(16) 0.70605(19) 0.0836(13) Uani 0.50 1 d PDU A -1
O5_2 O 0.4498(3) 0.0539(3) 0.7260(4) 0.087(3) Uani 0.50 1 d PDU A -1
C51_2 C 0.4045(3) 0.0330(3) 0.7244(4) 0.068(3) Uani 0.50 1 d PGDU A -1
C52_2 C 0.3566(3) 0.0374(3) 0.6730(3) 0.070(3) Uani 0.50 1 d PGDU A -1
C53_2 C 0.3100(3) 0.0161(3) 0.6713(3) 0.068(4) Uani 0.50 1 d PGDU A -1
H53_2 H 0.2773 0.0191 0.6361 0.081 Uiso 0.50 1 calc PR A -1
C54_2 C 0.3112(3) -0.0096(4) 0.7210(4) 0.064(4) Uani 0.50 1 d PGDU A -1
C55_2 C 0.3590(4) -0.0140(4) 0.7725(4) 0.065(4) Uani 0.50 1 d PGDU A -1
H55_2 H 0.3599 -0.0315 0.8065 0.078 Uiso 0.50 1 calc PR A -1
C56_2 C 0.4057(3) 0.0073(4) 0.7742(4) 0.071(4) Uani 0.50 1 d PGDU A -1
C57_2 C 0.3549(6) 0.0656(4) 0.6186(5) 0.082(4) Uani 0.50 1 d PDU A -1
H57A_2 H 0.3202 0.0599 0.5835 0.098 Uiso 0.50 1 calc PR A -1
H57B_2 H 0.3842 0.0551 0.6070 0.098 Uiso 0.50 1 calc PR A -1
C58_2 C 0.2598(6) -0.0338(8) 0.7207(9) 0.080(6) Uani 0.50 1 d PDU A -1
C59_2 C 0.4582(4) 0.0036(5) 0.8334(5) 0.082(4) Uani 0.50 1 d PDU A -1
C581_2 C 0.2711(13) -0.0853(9) 0.7397(19) 0.120(12) Uani 0.50 1 d PDU A -1
H58A_2 H 0.3004 -0.0872 0.7804 0.179 Uiso 0.50 1 calc PR A -1
H58B_2 H 0.2816 -0.1019 0.7105 0.179 Uiso 0.50 1 calc PR A -1
H58C_2 H 0.2386 -0.0997 0.7404 0.179 Uiso 0.50 1 calc PR A -1
C582_2 C 0.2138(9) -0.0306(13) 0.6580(11) 0.112(11) Uani 0.50 1 d PDU A -1
H58D_2 H 0.2240 -0.0466 0.6282 0.167 Uiso 0.50 1 calc PR A -1
H58E_2 H 0.2060 0.0024 0.6465 0.167 Uiso 0.50 1 calc PR A -1
H58F_2 H 0.1817 -0.0456 0.6590 0.167 Uiso 0.50 1 calc PR A -1
C583_2 C 0.2420(11) -0.0091(13) 0.7663(13) 0.079(7) Uani 0.50 1 d PDU A -1
H58G_2 H 0.2709 -0.0111 0.8072 0.119 Uiso 0.50 1 calc PR A -1
H58H_2 H 0.2095 -0.0243 0.7660 0.119 Uiso 0.50 1 calc PR A -1
H58I_2 H 0.2342 0.0239 0.7547 0.119 Uiso 0.50 1 calc PR A -1
C591_2 C 0.5037(6) -0.0184(6) 0.8196(9) 0.101(6) Uani 0.50 1 d PDU A -1
H59A_2 H 0.4927 -0.0497 0.8021 0.151 Uiso 0.50 1 calc PR A -1
H59B_2 H 0.5363 -0.0210 0.8574 0.151 Uiso 0.50 1 calc PR A -1
H59C_2 H 0.5111 0.0013 0.7905 0.151 Uiso 0.50 1 calc PR A -1
C592_2 C 0.4773(6) 0.0525(5) 0.8611(7) 0.104(5) Uani 0.50 1 d PDU A -1
H59D_2 H 0.4493 0.0671 0.8712 0.156 Uiso 0.50 1 calc PR A -1
H59E_2 H 0.4843 0.0720 0.8315 0.156 Uiso 0.50 1 calc PR A -1
H59F_2 H 0.5104 0.0493 0.8981 0.156 Uiso 0.50 1 calc PR A -1
C593_2 C 0.4513(7) -0.0273(6) 0.8825(7) 0.099(6) Uani 0.50 1 d PDU A -1
H59G_2 H 0.4402 -0.0589 0.8661 0.148 Uiso 0.50 1 calc PR A -1
H59H_2 H 0.4238 -0.0137 0.8942 0.148 Uiso 0.50 1 calc PR A -1
H59I_2 H 0.4856 -0.0291 0.9182 0.148 Uiso 0.50 1 calc PR A -1
O6_2 O 0.4653(4) 0.1126(3) 0.6334(4) 0.087(3) Uani 0.50 1 d PDU A -1
C61_2 C 0.4312(4) 0.1435(3) 0.5942(5) 0.093(4) Uani 0.50 1 d PGDU A -1
C62_2 C 0.3794(4) 0.1475(4) 0.5919(6) 0.105(5) Uani 0.50 1 d PGDU A -1
C63_2 C 0.3440(4) 0.1804(4) 0.5536(6) 0.133(6) Uani 0.50 1 d PGDU A -1
H63_2 H 0.3086 0.1831 0.5520 0.159 Uiso 0.50 1 calc PR A -1
C64_2 C 0.3605(4) 0.2091(4) 0.5176(6) 0.150(7) Uani 0.50 1 d PGDU A -1
C65_2 C 0.4123(5) 0.2051(4) 0.5199(5) 0.131(5) Uani 0.50 1 d PGDU A -1
H65_2 H 0.4235 0.2247 0.4953 0.157 Uiso 0.50 1 calc PR A -1
C66_2 C 0.4476(3) 0.1722(4) 0.5582(5) 0.096(4) Uani 0.50 1 d PGDU A -1
C67_2 C 0.3611(7) 0.1183(4) 0.6329(7) 0.098(4) Uani 0.50 1 d PDU A -1
H67A_2 H 0.3260 0.1306 0.6299 0.118 Uiso 0.50 1 calc PR A -1
H67B_2 H 0.3873 0.1225 0.6755 0.118 Uiso 0.50 1 calc PR A -1
C68_2 C 0.3209(7) 0.2475(6) 0.4787(8) 0.166(7) Uani 0.50 1 d PDU A -1
C69_2 C 0.5062(5) 0.1706(5) 0.5617(6) 0.104(4) Uani 0.50 1 d PDU A -1
C681_2 C 0.3437(10) 0.2783(7) 0.4434(10) 0.212(10) Uani 0.50 1 d PDU A -1
H68A_2 H 0.3771 0.2929 0.4716 0.317 Uiso 0.50 1 calc PR A -1
H68B_2 H 0.3175 0.3027 0.4219 0.317 Uiso 0.50 1 calc PR A -1
H68C_2 H 0.3511 0.2591 0.4138 0.317 Uiso 0.50 1 calc PR A -1
C682_2 C 0.2705(8) 0.2237(7) 0.4330(10) 0.244(13) Uani 0.50 1 d PDU A -1
H68D_2 H 0.2544 0.2042 0.4548 0.367 Uiso 0.50 1 calc PR A -1
H68E_2 H 0.2801 0.2040 0.4054 0.367 Uiso 0.50 1 calc PR A -1
H68F_2 H 0.2445 0.2476 0.4093 0.367 Uiso 0.50 1 calc PR A -1
C683_2 C 0.3066(12) 0.2798(9) 0.5209(11) 0.259(14) Uani 0.50 1 d PDU A -1
H68G_2 H 0.2914 0.2612 0.5443 0.388 Uiso 0.50 1 calc PR A -1
H68H_2 H 0.2802 0.3031 0.4964 0.388 Uiso 0.50 1 calc PR A -1
H68I_2 H 0.3392 0.2959 0.5488 0.388 Uiso 0.50 1 calc PR A -1
C691_2 C 0.5115(7) 0.2036(6) 0.5137(7) 0.117(6) Uani 0.50 1 d PDU A -1
H69A_2 H 0.4869 0.1934 0.4729 0.175 Uiso 0.50 1 calc PR A -1
H69B_2 H 0.5486 0.2026 0.5168 0.175 Uiso 0.50 1 calc PR A -1
H69C_2 H 0.5026 0.2357 0.5209 0.175 Uiso 0.50 1 calc PR A -1
C692_2 C 0.5229(7) 0.1209(5) 0.5529(7) 0.105(5) Uani 0.50 1 d PDU A -1
H69D_2 H 0.4979 0.1088 0.5133 0.157 Uiso 0.50 1 calc PR A -1
H69E_2 H 0.5220 0.1006 0.5853 0.157 Uiso 0.50 1 calc PR A -1
H69F_2 H 0.5595 0.1214 0.5543 0.157 Uiso 0.50 1 calc PR A -1
C693_2 C 0.5452(6) 0.1891(6) 0.6252(6) 0.129(6) Uani 0.50 1 d PDU A -1
H69G_2 H 0.5341 0.2207 0.6315 0.193 Uiso 0.50 1 calc PR A -1
H69H_2 H 0.5819 0.1902 0.6271 0.193 Uiso 0.50 1 calc PR A -1
H69I_2 H 0.5441 0.1681 0.6570 0.193 Uiso 0.50 1 calc PR A -1
O7_2 O 0.5400(3) 0.0543(3) 0.7037(5) 0.090(3) Uani 0.50 1 d PDU A -1
C71_2 C 0.5868(3) 0.0292(3) 0.7232(4) 0.072(4) Uani 0.50 1 d PGDU A -1
C72_2 C 0.6325(4) 0.0482(3) 0.7687(4) 0.086(4) Uani 0.50 1 d PGDU A -1
C73_2 C 0.6819(3) 0.0257(4) 0.7857(4) 0.083(4) Uani 0.50 1 d PGDU A -1
H73_2 H 0.7131 0.0387 0.8168 0.100 Uiso 0.50 1 calc PR A -1
C74_2 C 0.6855(3) -0.0158(4) 0.7573(5) 0.075(4) Uani 0.50 1 d PGDU A -1
C75_2 C 0.6397(4) -0.0348(3) 0.7118(5) 0.079(5) Uani 0.50 1 d PGDU A -1
H75_2 H 0.6422 -0.0631 0.6923 0.094 Uiso 0.50 1 calc PR A -1
C76_2 C 0.5904(3) -0.0122(3) 0.6947(4) 0.069(3) Uani 0.50 1 d PGDU A -1
C77_2 C 0.6279(6) 0.0951(4) 0.7950(6) 0.094(4) Uani 0.50 1 d PDU A -1
H77A_2 H 0.6069 0.1167 0.7615 0.113 Uiso 0.50 1 calc PR A -1
H77B_2 H 0.6643 0.1086 0.8165 0.113 Uiso 0.50 1 calc PR A -1
C78_2 C 0.7413(6) -0.0377(7) 0.7698(10) 0.079(5) Uani 0.50 1 d PDU A -1
C79_2 C 0.5405(5) -0.0349(5) 0.6441(6) 0.083(4) Uani 0.50 1 d PDU A -1
C781_2 C 0.7342(12) -0.0879(8) 0.7444(18) 0.103(9) Uani 0.50 1 d PDU A -1
H78A_2 H 0.7149 -0.1067 0.7633 0.155 Uiso 0.50 1 calc PR A -1
H78B_2 H 0.7696 -0.1019 0.7536 0.155 Uiso 0.50 1 calc PR A -1
H78C_2 H 0.7135 -0.0872 0.7002 0.155 Uiso 0.50 1 calc PR A -1
C782_2 C 0.7769(9) -0.0405(12) 0.8373(10) 0.087(8) Uani 0.50 1 d PDU A -1
H78D_2 H 0.7583 -0.0583 0.8580 0.130 Uiso 0.50 1 calc PR A -1
H78E_2 H 0.7846 -0.0088 0.8544 0.130 Uiso 0.50 1 calc PR A -1
H78F_2 H 0.8107 -0.0563 0.8433 0.130 Uiso 0.50 1 calc PR A -1
C783_2 C 0.7687(12) -0.0087(14) 0.7367(16) 0.113(11) Uani 0.50 1 d PDU A -1
H78G_2 H 0.7453 -0.0074 0.6932 0.169 Uiso 0.50 1 calc PR A -1
H78H_2 H 0.8031 -0.0233 0.7424 0.169 Uiso 0.50 1 calc PR A -1
H78I_2 H 0.7752 0.0231 0.7535 0.169 Uiso 0.50 1 calc PR A -1
C791_2 C 0.5536(6) -0.0827(4) 0.6227(7) 0.105(5) Uani 0.50 1 d PDU A -1
H79A_2 H 0.5682 -0.1041 0.6575 0.158 Uiso 0.50 1 calc PR A -1
H79B_2 H 0.5802 -0.0781 0.6052 0.158 Uiso 0.50 1 calc PR A -1
H79C_2 H 0.5206 -0.0961 0.5917 0.158 Uiso 0.50 1 calc PR A -1
C792_2 C 0.5191(6) -0.0038(5) 0.5871(6) 0.094(5) Uani 0.50 1 d PDU A -1
H79D_2 H 0.5097 0.0271 0.5977 0.140 Uiso 0.50 1 calc PR A -1
H79E_2 H 0.4870 -0.0183 0.5560 0.140 Uiso 0.50 1 calc PR A -1
H79F_2 H 0.5469 -0.0004 0.5712 0.140 Uiso 0.50 1 calc PR A -1
C793_2 C 0.4957(7) -0.0452(7) 0.6663(10) 0.125(8) Uani 0.50 1 d PDU A -1
H79G_2 H 0.5097 -0.0659 0.7020 0.187 Uiso 0.50 1 calc PR A -1
H79H_2 H 0.4654 -0.0606 0.6337 0.187 Uiso 0.50 1 calc PR A -1
H79I_2 H 0.4834 -0.0158 0.6775 0.187 Uiso 0.50 1 calc PR A -1
O8_2 O 0.5063(14) 0.1361(3) 0.7558(7) 0.106(4) Uani 0.50 1 d PDU A -1
C81_2 C 0.5344(4) 0.1581(3) 0.8096(4) 0.103(4) Uani 0.50 1 d PGDU A -1
C82_2 C 0.5816(4) 0.1380(3) 0.8513(5) 0.107(4) Uani 0.50 1 d PGDU A -1
C83_2 C 0.6122(4) 0.1614(4) 0.9050(4) 0.115(6) Uani 0.50 1 d PGDU A -1
H83_2 H 0.6444 0.1477 0.9335 0.138 Uiso 0.50 1 calc PR A -1
C84_2 C 0.5956(4) 0.2049(4) 0.9170(4) 0.114(5) Uani 0.50 1 d PGDU A -1
C85_2 C 0.5485(5) 0.2250(3) 0.8754(5) 0.118(5) Uani 0.50 1 d PGDU A -1
H85_2 H 0.5372 0.2547 0.8836 0.142 Uiso 0.50 1 calc PR A -1
C86_2 C 0.5179(4) 0.2016(4) 0.8217(4) 0.123(5) Uani 0.50 1 d PGDU A -1
C87_2 C 0.6005(6) 0.0909(4) 0.8393(6) 0.097(4) Uani 0.50 1 d PDU A -1
H87A_2 H 0.5694 0.0694 0.8220 0.116 Uiso 0.50 1 calc PR A -1
H87B_2 H 0.6262 0.0773 0.8782 0.116 Uiso 0.50 1 calc PR A -1
C88_2 C 0.6304(6) 0.2336(5) 0.9750(6) 0.127(6) Uani 0.50 1 d PDU A -1
C89_2 C 0.4637(5) 0.2236(5) 0.7776(6) 0.126(5) Uani 0.50 1 d PDU A -1
C881_2 C 0.6436(9) 0.2817(5) 0.9551(8) 0.151(8) Uani 0.50 1 d PDU A -1
H88A_2 H 0.6101 0.2977 0.9297 0.227 Uiso 0.50 1 calc PR A -1
H88B_2 H 0.6656 0.2771 0.9317 0.227 Uiso 0.50 1 calc PR A -1
H88C_2 H 0.6636 0.3007 0.9912 0.227 Uiso 0.50 1 calc PR A -1
C882_2 C 0.6817(8) 0.2075(7) 1.0144(9) 0.200(10) Uani 0.50 1 d PDU A -1
H88D_2 H 0.7038 0.2028 0.9913 0.300 Uiso 0.50 1 calc PR A -1
H88E_2 H 0.6723 0.1770 1.0262 0.300 Uiso 0.50 1 calc PR A -1
H88F_2 H 0.7018 0.2259 1.0510 0.300 Uiso 0.50 1 calc PR A -1
C883_2 C 0.5975(9) 0.2429(8) 1.0124(9) 0.203(10) Uani 0.50 1 d PDU A -1
H88G_2 H 0.5650 0.2607 0.9878 0.305 Uiso 0.50 1 calc PR A -1
H88H_2 H 0.6191 0.2611 1.0487 0.305 Uiso 0.50 1 calc PR A -1
H88I_2 H 0.5871 0.2131 1.0247 0.305 Uiso 0.50 1 calc PR A -1
C891_2 C 0.4523(9) 0.2713(5) 0.8010(9) 0.182(9) Uani 0.50 1 d PDU A -1
H89A_2 H 0.4529 0.2672 0.8418 0.274 Uiso 0.50 1 calc PR A -1
H89B_2 H 0.4168 0.2828 0.7732 0.274 Uiso 0.50 1 calc PR A -1
H89C_2 H 0.4800 0.2940 0.8027 0.274 Uiso 0.50 1 calc PR A -1
C892_2 C 0.4633(8) 0.2326(7) 0.7139(6) 0.156(7) Uani 0.50 1 d PDU A -1
H89D_2 H 0.4935 0.2530 0.7178 0.233 Uiso 0.50 1 calc PR A -1
H89E_2 H 0.4294 0.2477 0.6878 0.233 Uiso 0.50 1 calc PR A -1
H89F_2 H 0.4667 0.2027 0.6957 0.233 Uiso 0.50 1 calc PR A -1
C893_2 C 0.4162(7) 0.1909(6) 0.7710(9) 0.154(7) Uani 0.50 1 d PDU A -1
H89G_2 H 0.4165 0.1848 0.8113 0.231 Uiso 0.50 1 calc PR A -1
H89H_2 H 0.4199 0.1613 0.7524 0.231 Uiso 0.50 1 calc PR A -1
H89I_2 H 0.3822 0.2060 0.7452 0.231 Uiso 0.50 1 calc PR A -1
C1 C 0.5315(11) 0.1648(5) 0.5570(11) 0.178(9) Uani 0.50 1 d PDU B 2
H1A H 0.5557 0.1491 0.5949 0.213 Uiso 0.50 1 calc PR B 2
H1B H 0.4986 0.1744 0.5622 0.213 Uiso 0.50 1 calc PR B 2
Cl1 Cl 0.5140(3) 0.1257(3) 0.4981(4) 0.204(3) Uani 0.50 1 d PDU B 2
Cl2 Cl 0.5629(5) 0.2138(3) 0.5462(6) 0.262(5) Uani 0.50 1 d PDU B 2
C2 C 0.1628(14) 0.091(5) 0.4948(19) 0.67(4) Uani 0.50 1 d PDU C 1
H2A H 0.1478 0.1193 0.5054 0.808 Uiso 0.50 1 calc PR C 1
H2B H 0.1451 0.0633 0.5040 0.808 Uiso 0.50 1 calc PR C 1
Cl3 Cl 0.1479(14) 0.0913(17) 0.4183(18) 0.80(3) Uani 0.50 1 d PDU C 1
Cl4 Cl 0.2304(14) 0.0882(19) 0.5393(17) 0.77(2) Uani 0.50 1 d PDU C 1
C3 C 0.1479(19) -0.0936(14) 0.814(8) 0.87(4) Uani 0.50 1 d PDU D 1
H3A H 0.1686 -0.0772 0.8525 1.050 Uiso 0.50 1 calc PR D 1
H3B H 0.1558 -0.0780 0.7814 1.050 Uiso 0.50 1 calc PR D 1
Cl5 Cl 0.0807(16) -0.0879(10) 0.7969(19) 0.680(18) Uani 0.50 1 d PDU D 1
Cl6 Cl 0.1691(15) -0.1506(16) 0.820(3) 0.85(3) Uani 0.50 1 d PDU D 1
C2B C 0.1616(17) 0.119(3) 0.579(5) 0.89(7) Uani 0.50 1 d PDU E 2
H2B1 H 0.1321 0.1381 0.5502 1.069 Uiso 0.50 1 calc PR E 2
H2B2 H 0.1472 0.1014 0.6050 1.069 Uiso 0.50 1 calc PR E 2
Cl3B Cl 0.1812(7) 0.0790(9) 0.5385(11) 0.513(12) Uani 0.50 1 d PDU E 2
Cl4B Cl 0.2125(8) 0.1546(10) 0.6242(9) 0.580(15) Uani 0.50 1 d PDU E 2
C3B C 0.108(5) -0.1914(17) 0.813(6) 0.81(4) Uani 0.50 1 d PDU F 2
H3B1 H 0.1244 -0.1958 0.8578 0.970 Uiso 0.50 1 calc PR F 2
H3B2 H 0.0706 -0.2022 0.7973 0.970 Uiso 0.50 1 calc PR F 2
Cl5B Cl 0.109(2) -0.1329(15) 0.798(3) 0.84(3) Uani 0.50 1 d PDU F 2
Cl6B Cl 0.1430(18) -0.2253(13) 0.7822(12) 0.77(2) Uani 0.50 1 d PDU F 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
P1 C31 1.782(4) . ?
P1 C41 1.786(5) . ?
P1 C21 1.787(4) . ?
P1 C11 1.787(4) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 C14 1.3900 . ?
C13 H13 0.9500 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
Al1_1 O5_1 1.713(4) . ?
Al1_1 O5_1 1.713(4) 2_556 ?
Al1_1 O6_1 1.731(4) 2_556 ?
Al1_1 O6_1 1.732(4) . ?
O5_1 C51_1 1.363(4) . ?
C51_1 C52_1 1.3900 . ?
C51_1 C56_1 1.3900 . ?
C52_1 C53_1 1.3900 . ?
C52_1 C57_1 1.520(6) . ?
C53_1 C54_1 1.3900 . ?
C53_1 H53_1 0.9500 . ?
C54_1 C55_1 1.3900 . ?
C54_1 C58_1 1.575(6) . ?
C55_1 C56_1 1.3900 . ?
C55_1 H55_1 0.9500 . ?
C56_1 C59_1 1.559(7) . ?
C57_1 C67_1 1.522(7) . ?
C57_1 H57A_1 0.9900 . ?
C57_1 H57B_1 0.9900 . ?
C58_1 C583_1 1.508(8) . ?
C58_1 C582_1 1.530(7) . ?
C58_1 C581_1 1.530(8) . ?
C59_1 C593_1 1.524(9) . ?
C59_1 C592_1 1.539(9) . ?
C59_1 C591_1 1.564(8) . ?
C581_1 H58A_1 0.9800 . ?
C581_1 H58B_1 0.9800 . ?
C581_1 H58C_1 0.9800 . ?
C582_1 H58D_1 0.9800 . ?
C582_1 H58E_1 0.9800 . ?
C582_1 H58F_1 0.9800 . ?
C583_1 H58G_1 0.9800 . ?
C583_1 H58H_1 0.9800 . ?
C583_1 H58I_1 0.9800 . ?
C591_1 H59A_1 0.9800 . ?
C591_1 H59B_1 0.9800 . ?
C591_1 H59C_1 0.9800 . ?
C592_1 H59D_1 0.9800 . ?
C592_1 H59E_1 0.9800 . ?
C592_1 H59F_1 0.9800 . ?
C593_1 H59G_1 0.9800 . ?
C593_1 H59H_1 0.9800 . ?
C593_1 H59I_1 0.9800 . ?
O6_1 C61_1 1.368(4) . ?
C61_1 C62_1 1.3900 . ?
C61_1 C66_1 1.3900 . ?
C62_1 C63_1 1.3900 . ?
C62_1 C67_1 1.509(6) . ?
C63_1 C64_1 1.3900 . ?
C63_1 H63_1 0.9500 . ?
C64_1 C65_1 1.3900 . ?
C64_1 C68_1 1.567(7) . ?
C65_1 C66_1 1.3900 . ?
C65_1 H65_1 0.9500 . ?
C66_1 C69_1 1.566(7) . ?
C67_1 H67A_1 0.9900 . ?
C67_1 H67B_1 0.9900 . ?
C68_1 C682_1 1.478(8) . ?
C68_1 C683_1 1.511(10) . ?
C68_1 C681_1 1.510(9) . ?
C69_1 C692_1 1.530(9) . ?
C69_1 C691_1 1.545(8) . ?
C69_1 C693_1 1.544(8) . ?
C681_1 H68A_1 0.9800 . ?
C681_1 H68B_1 0.9800 . ?
C681_1 H68C_1 0.9800 . ?
C682_1 H68D_1 0.9800 . ?
C682_1 H68E_1 0.9800 . ?
C682_1 H68F_1 0.9800 . ?
C683_1 H68G_1 0.9800 . ?
C683_1 H68H_1 0.9800 . ?
C683_1 H68I_1 0.9800 . ?
C691_1 H69A_1 0.9800 . ?
C691_1 H69B_1 0.9800 . ?
C691_1 H69C_1 0.9800 . ?
C692_1 H69D_1 0.9800 . ?
C692_1 H69E_1 0.9800 . ?
C692_1 H69F_1 0.9800 . ?
C693_1 H69G_1 0.9800 . ?
C693_1 H69H_1 0.9800 . ?
C693_1 H69I_1 0.9800 . ?
Al1_2 O8_2 1.709(10) . ?
Al1_2 O7_2 1.710(8) . ?
Al1_2 O5_2 1.713(8) . ?
Al1_2 O6_2 1.721(8) . ?
O5_2 C51_2 1.354(8) . ?
C51_2 C52_2 1.3900 . ?
C51_2 C56_2 1.3900 . ?
C52_2 C53_2 1.3900 . ?
C52_2 C57_2 1.519(10) . ?
C53_2 C54_2 1.3900 . ?
C53_2 H53_2 0.9500 . ?
C54_2 C55_2 1.3900 . ?
C54_2 C58_2 1.555(11) . ?
C55_2 C56_2 1.3900 . ?
C55_2 H55_2 0.9500 . ?
C56_2 C59_2 1.558(10) . ?
C57_2 C67_2 1.536(13) . ?
C57_2 H57A_2 0.9900 . ?
C57_2 H57B_2 0.9900 . ?
C58_2 C582_2 1.521(12) . ?
C58_2 C581_2 1.533(12) . ?
C58_2 C583_2 1.534(12) . ?
C59_2 C591_2 1.539(11) . ?
C59_2 C592_2 1.541(11) . ?
C59_2 C593_2 1.542(12) . ?
C581_2 H58A_2 0.9800 . ?
C581_2 H58B_2 0.9800 . ?
C581_2 H58C_2 0.9800 . ?
C582_2 H58D_2 0.9800 . ?
C582_2 H58E_2 0.9800 . ?
C582_2 H58F_2 0.9800 . ?
C583_2 H58G_2 0.9800 . ?
C583_2 H58H_2 0.9800 . ?
C583_2 H58I_2 0.9800 . ?
C591_2 H59A_2 0.9800 . ?
C591_2 H59B_2 0.9800 . ?
C591_2 H59C_2 0.9800 . ?
C592_2 H59D_2 0.9800 . ?
C592_2 H59E_2 0.9800 . ?
C592_2 H59F_2 0.9800 . ?
C593_2 H59G_2 0.9800 . ?
C593_2 H59H_2 0.9800 . ?
C593_2 H59I_2 0.9800 . ?
O6_2 C61_2 1.346(9) . ?
C61_2 C62_2 1.3900 . ?
C61_2 C66_2 1.3900 . ?
C62_2 C63_2 1.3900 . ?
C62_2 C67_2 1.519(10) . ?
C63_2 C64_2 1.3900 . ?
C63_2 H63_2 0.9500 . ?
C64_2 C65_2 1.3900 . ?
C64_2 C68_2 1.553(12) . ?
C65_2 C66_2 1.3900 . ?
C65_2 H65_2 0.9500 . ?
C66_2 C69_2 1.558(11) . ?
C67_2 H67A_2 0.9900 . ?
C67_2 H67B_2 0.9900 . ?
C68_2 C681_2 1.514(12) . ?
C68_2 C682_2 1.525(13) . ?
C68_2 C683_2 1.532(12) . ?
C69_2 C692_2 1.531(12) . ?
C69_2 C691_2 1.539(12) . ?
C69_2 C693_2 1.556(12) . ?
C681_2 H68A_2 0.9800 . ?
C681_2 H68B_2 0.9800 . ?
C681_2 H68C_2 0.9800 . ?
C682_2 H68D_2 0.9800 . ?
C682_2 H68E_2 0.9800 . ?
C682_2 H68F_2 0.9800 . ?
C683_2 H68G_2 0.9800 . ?
C683_2 H68H_2 0.9800 . ?
C683_2 H68I_2 0.9800 . ?
C691_2 H69A_2 0.9800 . ?
C691_2 H69B_2 0.9800 . ?
C691_2 H69C_2 0.9800 . ?
C692_2 H69D_2 0.9800 . ?
C692_2 H69E_2 0.9800 . ?
C692_2 H69F_2 0.9800 . ?
C693_2 H69G_2 0.9800 . ?
C693_2 H69H_2 0.9800 . ?
C693_2 H69I_2 0.9800 . ?
O7_2 C71_2 1.364(8) . ?
C71_2 C72_2 1.3900 . ?
C71_2 C76_2 1.3900 . ?
C72_2 C73_2 1.3900 . ?
C72_2 C77_2 1.506(10) . ?
C73_2 C74_2 1.3900 . ?
C73_2 H73_2 0.9500 . ?
C74_2 C75_2 1.3900 . ?
C74_2 C78_2 1.554(11) . ?
C75_2 C76_2 1.3900 . ?
C75_2 H75_2 0.9500 . ?
C76_2 C79_2 1.549(11) . ?
C77_2 C87_2 1.529(13) . ?
C77_2 H77A_2 0.9900 . ?
C77_2 H77B_2 0.9900 . ?
C78_2 C782_2 1.517(12) . ?
C78_2 C783_2 1.530(12) . ?
C78_2 C781_2 1.539(12) . ?
C79_2 C792_2 1.535(12) . ?
C79_2 C793_2 1.541(12) . ?
C79_2 C791_2 1.549(12) . ?
C781_2 H78A_2 0.9800 . ?
C781_2 H78B_2 0.9800 . ?
C781_2 H78C_2 0.9800 . ?
C782_2 H78D_2 0.9800 . ?
C782_2 H78E_2 0.9800 . ?
C782_2 H78F_2 0.9800 . ?
C783_2 H78G_2 0.9800 . ?
C783_2 H78H_2 0.9800 . ?
C783_2 H78I_2 0.9800 . ?
C791_2 H79A_2 0.9800 . ?
C791_2 H79B_2 0.9800 . ?
C791_2 H79C_2 0.9800 . ?
C792_2 H79D_2 0.9800 . ?
C792_2 H79E_2 0.9800 . ?
C792_2 H79F_2 0.9800 . ?
C793_2 H79G_2 0.9800 . ?
C793_2 H79H_2 0.9800 . ?
C793_2 H79I_2 0.9800 . ?
O8_2 C81_2 1.359(11) . ?
C81_2 C82_2 1.3900 . ?
C81_2 C86_2 1.3900 . ?
C82_2 C83_2 1.3900 . ?
C82_2 C87_2 1.508(11) . ?
C83_2 C84_2 1.3900 . ?
C83_2 H83_2 0.9500 . ?
C84_2 C85_2 1.3900 . ?
C84_2 C88_2 1.561(11) . ?
C85_2 C86_2 1.3900 . ?
C85_2 H85_2 0.9500 . ?
C86_2 C89_2 1.556(11) . ?
C87_2 H87A_2 0.9900 . ?
C87_2 H87B_2 0.9900 . ?
C88_2 C882_2 1.524(12) . ?
C88_2 C883_2 1.524(12) . ?
C88_2 C881_2 1.544(12) . ?
C89_2 C891_2 1.549(12) . ?
C89_2 C892_2 1.546(12) . ?
C89_2 C893_2 1.547(12) . ?
C881_2 H88A_2 0.9800 . ?
C881_2 H88B_2 0.9800 . ?
C881_2 H88C_2 0.9800 . ?
C882_2 H88D_2 0.9800 . ?
C882_2 H88E_2 0.9800 . ?
C882_2 H88F_2 0.9800 . ?
C883_2 H88G_2 0.9800 . ?
C883_2 H88H_2 0.9800 . ?
C883_2 H88I_2 0.9800 . ?
C891_2 H89A_2 0.9800 . ?
C891_2 H89B_2 0.9800 . ?
C891_2 H89C_2 0.9800 . ?
C892_2 H89D_2 0.9800 . ?
C892_2 H89E_2 0.9800 . ?
C892_2 H89F_2 0.9800 . ?
C893_2 H89G_2 0.9800 . ?
C893_2 H89H_2 0.9800 . ?
C893_2 H89I_2 0.9800 . ?
C1 Cl1 1.711(14) . ?
C1 Cl2 1.711(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 Cl4 1.711(15) . ?
C2 Cl3 1.712(15) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 Cl5 1.711(15) . ?
C3 Cl6 1.712(15) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C2B Cl4B 1.712(15) . ?
C2B Cl3B 1.712(15) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3B Cl6B 1.712(15) . ?
C3B Cl5B 1.711(15) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C31 P1 C41 109.3(3) . . ?
C31 P1 C21 107.7(2) . . ?
C41 P1 C21 110.0(3) . . ?
C31 P1 C11 110.5(3) . . ?
C41 P1 C11 108.5(2) . . ?
C21 P1 C11 110.8(2) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 P1 120.5(3) . . ?
C16 C11 P1 119.5(3) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C22 C21 C26 120.0 . . ?
C22 C21 P1 120.1(3) . . ?
C26 C21 P1 119.9(3) . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 P1 119.7(3) . . ?
C36 C31 P1 120.2(3) . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 P1 120.4(3) . . ?
C46 C41 P1 119.6(3) . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
C41 C46 H46 120.0 . . ?
O5_1 Al1_1 O5_1 105.7(3) . 2_556 ?
O5_1 Al1_1 O6_1 107.39(18) . 2_556 ?
O5_1 Al1_1 O6_1 116.71(16) 2_556 2_556 ?
O5_1 Al1_1 O6_1 116.71(16) . . ?
O5_1 Al1_1 O6_1 107.39(18) 2_556 . ?
O6_1 Al1_1 O6_1 103.5(3) 2_556 . ?
C51_1 O5_1 Al1_1 159.7(3) . . ?
O5_1 C51_1 C52_1 118.6(3) . . ?
O5_1 C51_1 C56_1 121.4(3) . . ?
C52_1 C51_1 C56_1 120.0 . . ?
C51_1 C52_1 C53_1 120.0 . . ?
C51_1 C52_1 C57_1 119.8(3) . . ?
C53_1 C52_1 C57_1 120.2(3) . . ?
C54_1 C53_1 C52_1 120.0 . . ?
C54_1 C53_1 H53_1 120.0 . . ?
C52_1 C53_1 H53_1 120.0 . . ?
C53_1 C54_1 C55_1 120.0 . . ?
C53_1 C54_1 C58_1 120.2(3) . . ?
C55_1 C54_1 C58_1 119.8(3) . . ?
C54_1 C55_1 C56_1 120.0 . . ?
C54_1 C55_1 H55_1 120.0 . . ?
C56_1 C55_1 H55_1 120.0 . . ?
C55_1 C56_1 C51_1 120.0 . . ?
C55_1 C56_1 C59_1 119.5(3) . . ?
C51_1 C56_1 C59_1 120.4(3) . . ?
C52_1 C57_1 C67_1 111.2(5) . . ?
C52_1 C57_1 H57A_1 109.4 . . ?
C67_1 C57_1 H57A_1 109.4 . . ?
C52_1 C57_1 H57B_1 109.4 . . ?
C67_1 C57_1 H57B_1 109.4 . . ?
H57A_1 C57_1 H57B_1 108.0 . . ?
C583_1 C58_1 C582_1 109.7(6) . . ?
C583_1 C58_1 C581_1 109.5(6) . . ?
C582_1 C58_1 C581_1 106.4(6) . . ?
C583_1 C58_1 C54_1 109.2(5) . . ?
C582_1 C58_1 C54_1 110.1(5) . . ?
C581_1 C58_1 C54_1 111.9(5) . . ?
C593_1 C59_1 C592_1 110.9(6) . . ?
C593_1 C59_1 C56_1 110.3(6) . . ?
C592_1 C59_1 C56_1 109.2(6) . . ?
C593_1 C59_1 C591_1 108.1(7) . . ?
C592_1 C59_1 C591_1 107.9(7) . . ?
C56_1 C59_1 C591_1 110.4(5) . . ?
C58_1 C581_1 H58A_1 109.5 . . ?
C58_1 C581_1 H58B_1 109.5 . . ?
H58A_1 C581_1 H58B_1 109.5 . . ?
C58_1 C581_1 H58C_1 109.5 . . ?
H58A_1 C581_1 H58C_1 109.5 . . ?
H58B_1 C581_1 H58C_1 109.5 . . ?
C58_1 C582_1 H58D_1 109.5 . . ?
C58_1 C582_1 H58E_1 109.5 . . ?
H58D_1 C582_1 H58E_1 109.5 . . ?
C58_1 C582_1 H58F_1 109.5 . . ?
H58D_1 C582_1 H58F_1 109.5 . . ?
H58E_1 C582_1 H58F_1 109.5 . . ?
C58_1 C583_1 H58G_1 109.5 . . ?
C58_1 C583_1 H58H_1 109.5 . . ?
H58G_1 C583_1 H58H_1 109.5 . . ?
C58_1 C583_1 H58I_1 109.5 . . ?
H58G_1 C583_1 H58I_1 109.5 . . ?
H58H_1 C583_1 H58I_1 109.5 . . ?
C59_1 C591_1 H59A_1 109.5 . . ?
C59_1 C591_1 H59B_1 109.5 . . ?
H59A_1 C591_1 H59B_1 109.5 . . ?
C59_1 C591_1 H59C_1 109.5 . . ?
H59A_1 C591_1 H59C_1 109.5 . . ?
H59B_1 C591_1 H59C_1 109.5 . . ?
C59_1 C592_1 H59D_1 109.5 . . ?
C59_1 C592_1 H59E_1 109.5 . . ?
H59D_1 C592_1 H59E_1 109.5 . . ?
C59_1 C592_1 H59F_1 109.5 . . ?
H59D_1 C592_1 H59F_1 109.5 . . ?
H59E_1 C592_1 H59F_1 109.5 . . ?
C59_1 C593_1 H59G_1 109.5 . . ?
C59_1 C593_1 H59H_1 109.5 . . ?
H59G_1 C593_1 H59H_1 109.5 . . ?
C59_1 C593_1 H59I_1 109.5 . . ?
H59G_1 C593_1 H59I_1 109.5 . . ?
H59H_1 C593_1 H59I_1 109.5 . . ?
C61_1 O6_1 Al1_1 148.1(3) . . ?
O6_1 C61_1 C62_1 119.2(3) . . ?
O6_1 C61_1 C66_1 120.6(3) . . ?
C62_1 C61_1 C66_1 120.0 . . ?
C63_1 C62_1 C61_1 120.0 . . ?
C63_1 C62_1 C67_1 119.6(3) . . ?
C61_1 C62_1 C67_1 120.3(3) . . ?
C64_1 C63_1 C62_1 120.0 . . ?
C64_1 C63_1 H63_1 120.0 . . ?
C62_1 C63_1 H63_1 120.0 . . ?
C63_1 C64_1 C65_1 120.0 . . ?
C63_1 C64_1 C68_1 119.9(4) . . ?
C65_1 C64_1 C68_1 120.1(4) . . ?
C66_1 C65_1 C64_1 120.0 . . ?
C66_1 C65_1 H65_1 120.0 . . ?
C64_1 C65_1 H65_1 120.0 . . ?
C65_1 C66_1 C61_1 120.0 . . ?
C65_1 C66_1 C69_1 118.2(3) . . ?
C61_1 C66_1 C69_1 121.8(3) . . ?
C62_1 C67_1 C57_1 111.8(5) . . ?
C62_1 C67_1 H67A_1 109.3 . . ?
C57_1 C67_1 H67A_1 109.3 . . ?
C62_1 C67_1 H67B_1 109.3 . . ?
C57_1 C67_1 H67B_1 109.3 . . ?
H67A_1 C67_1 H67B_1 107.9 . . ?
C682_1 C68_1 C683_1 111.1(9) . . ?
C682_1 C68_1 C681_1 109.8(9) . . ?
C683_1 C68_1 C681_1 104.3(9) . . ?
C682_1 C68_1 C64_1 111.6(6) . . ?
C683_1 C68_1 C64_1 108.1(6) . . ?
C681_1 C68_1 C64_1 111.7(6) . . ?
C692_1 C69_1 C691_1 109.1(7) . . ?
C692_1 C69_1 C693_1 110.8(6) . . ?
C691_1 C69_1 C693_1 107.3(6) . . ?
C692_1 C69_1 C66_1 109.5(5) . . ?
C691_1 C69_1 C66_1 111.2(5) . . ?
C693_1 C69_1 C66_1 109.0(6) . . ?
C68_1 C681_1 H68A_1 109.5 . . ?
C68_1 C681_1 H68B_1 109.5 . . ?
H68A_1 C681_1 H68B_1 109.5 . . ?
C68_1 C681_1 H68C_1 109.5 . . ?
H68A_1 C681_1 H68C_1 109.5 . . ?
H68B_1 C681_1 H68C_1 109.5 . . ?
C68_1 C682_1 H68D_1 109.5 . . ?
C68_1 C682_1 H68E_1 109.5 . . ?
H68D_1 C682_1 H68E_1 109.5 . . ?
C68_1 C682_1 H68F_1 109.5 . . ?
H68D_1 C682_1 H68F_1 109.5 . . ?
H68E_1 C682_1 H68F_1 109.5 . . ?
C68_1 C683_1 H68G_1 109.5 . . ?
C68_1 C683_1 H68H_1 109.5 . . ?
H68G_1 C683_1 H68H_1 109.5 . . ?
C68_1 C683_1 H68I_1 109.5 . . ?
H68G_1 C683_1 H68I_1 109.5 . . ?
H68H_1 C683_1 H68I_1 109.5 . . ?
C69_1 C691_1 H69A_1 109.5 . . ?
C69_1 C691_1 H69B_1 109.5 . . ?
H69A_1 C691_1 H69B_1 109.5 . . ?
C69_1 C691_1 H69C_1 109.5 . . ?
H69A_1 C691_1 H69C_1 109.5 . . ?
H69B_1 C691_1 H69C_1 109.5 . . ?
C69_1 C692_1 H69D_1 109.5 . . ?
C69_1 C692_1 H69E_1 109.5 . . ?
H69D_1 C692_1 H69E_1 109.5 . . ?
C69_1 C692_1 H69F_1 109.5 . . ?
H69D_1 C692_1 H69F_1 109.5 . . ?
H69E_1 C692_1 H69F_1 109.5 . . ?
C69_1 C693_1 H69G_1 109.5 . . ?
C69_1 C693_1 H69H_1 109.5 . . ?
H69G_1 C693_1 H69H_1 109.5 . . ?
C69_1 C693_1 H69I_1 109.5 . . ?
H69G_1 C693_1 H69I_1 109.5 . . ?
H69H_1 C693_1 H69I_1 109.5 . . ?
O8_2 Al1_2 O7_2 120.1(12) . . ?
O8_2 Al1_2 O5_2 106.1(13) . . ?
O7_2 Al1_2 O5_2 104.8(5) . . ?
O8_2 Al1_2 O6_2 107.8(7) . . ?
O7_2 Al1_2 O6_2 100.6(5) . . ?
O5_2 Al1_2 O6_2 118.2(5) . . ?
C51_2 O5_2 Al1_2 159.7(7) . . ?
O5_2 C51_2 C52_2 119.8(7) . . ?
O5_2 C51_2 C56_2 120.2(7) . . ?
C52_2 C51_2 C56_2 120.0 . . ?
C51_2 C52_2 C53_2 120.0 . . ?
C51_2 C52_2 C57_2 120.3(7) . . ?
C53_2 C52_2 C57_2 119.7(7) . . ?
C54_2 C53_2 C52_2 120.0 . . ?
C54_2 C53_2 H53_2 120.0 . . ?
C52_2 C53_2 H53_2 120.0 . . ?
C55_2 C54_2 C53_2 120.0 . . ?
C55_2 C54_2 C58_2 118.6(8) . . ?
C53_2 C54_2 C58_2 121.4(8) . . ?
C54_2 C55_2 C56_2 120.0 . . ?
C54_2 C55_2 H55_2 120.0 . . ?
C56_2 C55_2 H55_2 120.0 . . ?
C55_2 C56_2 C51_2 120.0 . . ?
C55_2 C56_2 C59_2 119.0(6) . . ?
C51_2 C56_2 C59_2 121.0(6) . . ?
C52_2 C57_2 C67_2 111.3(10) . . ?
C52_2 C57_2 H57A_2 109.4 . . ?
C67_2 C57_2 H57A_2 109.4 . . ?
C52_2 C57_2 H57B_2 109.4 . . ?
C67_2 C57_2 H57B_2 109.4 . . ?
H57A_2 C57_2 H57B_2 108.0 . . ?
C582_2 C58_2 C581_2 109.6(13) . . ?
C582_2 C58_2 C583_2 108.0(13) . . ?
C581_2 C58_2 C583_2 108.2(13) . . ?
C582_2 C58_2 C54_2 110.8(13) . . ?
C581_2 C58_2 C54_2 110.6(12) . . ?
C583_2 C58_2 C54_2 109.5(12) . . ?
C591_2 C59_2 C592_2 107.7(11) . . ?
C591_2 C59_2 C593_2 106.6(11) . . ?
C592_2 C59_2 C593_2 108.2(11) . . ?
C591_2 C59_2 C56_2 110.4(10) . . ?
C592_2 C59_2 C56_2 110.9(10) . . ?
C593_2 C59_2 C56_2 112.8(10) . . ?
C58_2 C581_2 H58A_2 109.5 . . ?
C58_2 C581_2 H58B_2 109.5 . . ?
H58A_2 C581_2 H58B_2 109.5 . . ?
C58_2 C581_2 H58C_2 109.5 . . ?
H58A_2 C581_2 H58C_2 109.5 . . ?
H58B_2 C581_2 H58C_2 109.5 . . ?
C58_2 C582_2 H58D_2 109.5 . . ?
C58_2 C582_2 H58E_2 109.5 . . ?
H58D_2 C582_2 H58E_2 109.5 . . ?
C58_2 C582_2 H58F_2 109.5 . . ?
H58D_2 C582_2 H58F_2 109.5 . . ?
H58E_2 C582_2 H58F_2 109.5 . . ?
C58_2 C583_2 H58G_2 109.5 . . ?
C58_2 C583_2 H58H_2 109.5 . . ?
H58G_2 C583_2 H58H_2 109.5 . . ?
C58_2 C583_2 H58I_2 109.5 . . ?
H58G_2 C583_2 H58I_2 109.5 . . ?
H58H_2 C583_2 H58I_2 109.5 . . ?
C59_2 C591_2 H59A_2 109.5 . . ?
C59_2 C591_2 H59B_2 109.5 . . ?
H59A_2 C591_2 H59B_2 109.5 . . ?
C59_2 C591_2 H59C_2 109.5 . . ?
H59A_2 C591_2 H59C_2 109.5 . . ?
H59B_2 C591_2 H59C_2 109.5 . . ?
C59_2 C592_2 H59D_2 109.5 . . ?
C59_2 C592_2 H59E_2 109.5 . . ?
H59D_2 C592_2 H59E_2 109.5 . . ?
C59_2 C592_2 H59F_2 109.5 . . ?
H59D_2 C592_2 H59F_2 109.5 . . ?
H59E_2 C592_2 H59F_2 109.5 . . ?
C59_2 C593_2 H59G_2 109.5 . . ?
C59_2 C593_2 H59H_2 109.5 . . ?
H59G_2 C593_2 H59H_2 109.5 . . ?
C59_2 C593_2 H59I_2 109.5 . . ?
H59G_2 C593_2 H59I_2 109.5 . . ?
H59H_2 C593_2 H59I_2 109.5 . . ?
C61_2 O6_2 Al1_2 146.2(8) . . ?
O6_2 C61_2 C62_2 118.8(7) . . ?
O6_2 C61_2 C66_2 121.2(7) . . ?
C62_2 C61_2 C66_2 120.0 . . ?
C61_2 C62_2 C63_2 120.0 . . ?
C61_2 C62_2 C67_2 121.3(8) . . ?
C63_2 C62_2 C67_2 118.6(8) . . ?
C64_2 C63_2 C62_2 120.0 . . ?
C64_2 C63_2 H63_2 120.0 . . ?
C62_2 C63_2 H63_2 120.0 . . ?
C63_2 C64_2 C65_2 120.0 . . ?
C63_2 C64_2 C68_2 118.2(8) . . ?
C65_2 C64_2 C68_2 121.7(8) . . ?
C64_2 C65_2 C66_2 120.0 . . ?
C64_2 C65_2 H65_2 120.0 . . ?
C66_2 C65_2 H65_2 120.0 . . ?
C65_2 C66_2 C61_2 120.0 . . ?
C65_2 C66_2 C69_2 118.2(7) . . ?
C61_2 C66_2 C69_2 121.7(7) . . ?
C62_2 C67_2 C57_2 115.3(11) . . ?
C62_2 C67_2 H67A_2 108.4 . . ?
C57_2 C67_2 H67A_2 108.4 . . ?
C62_2 C67_2 H67B_2 108.4 . . ?
C57_2 C67_2 H67B_2 108.4 . . ?
H67A_2 C67_2 H67B_2 107.5 . . ?
C681_2 C68_2 C682_2 107.8(14) . . ?
C681_2 C68_2 C683_2 106.9(14) . . ?
C682_2 C68_2 C683_2 110.5(15) . . ?
C681_2 C68_2 C64_2 113.9(12) . . ?
C682_2 C68_2 C64_2 108.7(12) . . ?
C683_2 C68_2 C64_2 109.0(13) . . ?
C692_2 C69_2 C691_2 109.8(11) . . ?
C692_2 C69_2 C693_2 109.2(11) . . ?
C691_2 C69_2 C693_2 107.0(11) . . ?
C692_2 C69_2 C66_2 111.9(10) . . ?
C691_2 C69_2 C66_2 110.2(10) . . ?
C693_2 C69_2 C66_2 108.6(10) . . ?
C68_2 C681_2 H68A_2 109.5 . . ?
C68_2 C681_2 H68B_2 109.5 . . ?
H68A_2 C681_2 H68B_2 109.5 . . ?
C68_2 C681_2 H68C_2 109.5 . . ?
H68A_2 C681_2 H68C_2 109.5 . . ?
H68B_2 C681_2 H68C_2 109.5 . . ?
C68_2 C682_2 H68D_2 109.5 . . ?
C68_2 C682_2 H68E_2 109.5 . . ?
H68D_2 C682_2 H68E_2 109.5 . . ?
C68_2 C682_2 H68F_2 109.5 . . ?
H68D_2 C682_2 H68F_2 109.5 . . ?
H68E_2 C682_2 H68F_2 109.5 . . ?
C68_2 C683_2 H68G_2 109.5 . . ?
C68_2 C683_2 H68H_2 109.5 . . ?
H68G_2 C683_2 H68H_2 109.5 . . ?
C68_2 C683_2 H68I_2 109.5 . . ?
H68G_2 C683_2 H68I_2 109.5 . . ?
H68H_2 C683_2 H68I_2 109.5 . . ?
C69_2 C691_2 H69A_2 109.5 . . ?
C69_2 C691_2 H69B_2 109.5 . . ?
H69A_2 C691_2 H69B_2 109.5 . . ?
C69_2 C691_2 H69C_2 109.5 . . ?
H69A_2 C691_2 H69C_2 109.5 . . ?
H69B_2 C691_2 H69C_2 109.5 . . ?
C69_2 C692_2 H69D_2 109.5 . . ?
C69_2 C692_2 H69E_2 109.5 . . ?
H69D_2 C692_2 H69E_2 109.5 . . ?
C69_2 C692_2 H69F_2 109.5 . . ?
H69D_2 C692_2 H69F_2 109.5 . . ?
H69E_2 C692_2 H69F_2 109.5 . . ?
C69_2 C693_2 H69G_2 109.5 . . ?
C69_2 C693_2 H69H_2 109.5 . . ?
H69G_2 C693_2 H69H_2 109.5 . . ?
C69_2 C693_2 H69I_2 109.5 . . ?
H69G_2 C693_2 H69I_2 109.5 . . ?
H69H_2 C693_2 H69I_2 109.5 . . ?
C71_2 O7_2 Al1_2 159.8(8) . . ?
O7_2 C71_2 C72_2 118.5(7) . . ?
O7_2 C71_2 C76_2 121.2(7) . . ?
C72_2 C71_2 C76_2 120.0 . . ?
C73_2 C72_2 C71_2 120.0 . . ?
C73_2 C72_2 C77_2 121.4(8) . . ?
C71_2 C72_2 C77_2 118.4(8) . . ?
C72_2 C73_2 C74_2 120.0 . . ?
C72_2 C73_2 H73_2 120.0 . . ?
C74_2 C73_2 H73_2 120.0 . . ?
C73_2 C74_2 C75_2 120.0 . . ?
C73_2 C74_2 C78_2 120.3(8) . . ?
C75_2 C74_2 C78_2 119.2(8) . . ?
C74_2 C75_2 C76_2 120.0 . . ?
C74_2 C75_2 H75_2 120.0 . . ?
C76_2 C75_2 H75_2 120.0 . . ?
C75_2 C76_2 C71_2 120.0 . . ?
C75_2 C76_2 C79_2 118.1(7) . . ?
C71_2 C76_2 C79_2 121.9(7) . . ?
C72_2 C77_2 C87_2 111.6(10) . . ?
C72_2 C77_2 H77A_2 109.3 . . ?
C87_2 C77_2 H77A_2 109.3 . . ?
C72_2 C77_2 H77B_2 109.3 . . ?
C87_2 C77_2 H77B_2 109.3 . . ?
H77A_2 C77_2 H77B_2 108.0 . . ?
C782_2 C78_2 C783_2 110.5(13) . . ?
C782_2 C78_2 C781_2 107.3(12) . . ?
C783_2 C78_2 C781_2 108.0(14) . . ?
C782_2 C78_2 C74_2 112.1(12) . . ?
C783_2 C78_2 C74_2 108.9(12) . . ?
C781_2 C78_2 C74_2 110.0(12) . . ?
C792_2 C79_2 C793_2 110.7(12) . . ?
C792_2 C79_2 C791_2 105.5(10) . . ?
C793_2 C79_2 C791_2 105.5(11) . . ?
C792_2 C79_2 C76_2 110.7(10) . . ?
C793_2 C79_2 C76_2 111.8(11) . . ?
C791_2 C79_2 C76_2 112.5(9) . . ?
C78_2 C781_2 H78A_2 109.5 . . ?
C78_2 C781_2 H78B_2 109.5 . . ?
H78A_2 C781_2 H78B_2 109.5 . . ?
C78_2 C781_2 H78C_2 109.5 . . ?
H78A_2 C781_2 H78C_2 109.5 . . ?
H78B_2 C781_2 H78C_2 109.5 . . ?
C78_2 C782_2 H78D_2 109.5 . . ?
C78_2 C782_2 H78E_2 109.5 . . ?
H78D_2 C782_2 H78E_2 109.5 . . ?
C78_2 C782_2 H78F_2 109.5 . . ?
H78D_2 C782_2 H78F_2 109.5 . . ?
H78E_2 C782_2 H78F_2 109.5 . . ?
C78_2 C783_2 H78G_2 109.5 . . ?
C78_2 C783_2 H78H_2 109.5 . . ?
H78G_2 C783_2 H78H_2 109.5 . . ?
C78_2 C783_2 H78I_2 109.5 . . ?
H78G_2 C783_2 H78I_2 109.5 . . ?
H78H_2 C783_2 H78I_2 109.5 . . ?
C79_2 C791_2 H79A_2 109.5 . . ?
C79_2 C791_2 H79B_2 109.5 . . ?
H79A_2 C791_2 H79B_2 109.5 . . ?
C79_2 C791_2 H79C_2 109.5 . . ?
H79A_2 C791_2 H79C_2 109.5 . . ?
H79B_2 C791_2 H79C_2 109.5 . . ?
C79_2 C792_2 H79D_2 109.5 . . ?
C79_2 C792_2 H79E_2 109.5 . . ?
H79D_2 C792_2 H79E_2 109.5 . . ?
C79_2 C792_2 H79F_2 109.5 . . ?
H79D_2 C792_2 H79F_2 109.5 . . ?
H79E_2 C792_2 H79F_2 109.5 . . ?
C79_2 C793_2 H79G_2 109.5 . . ?
C79_2 C793_2 H79H_2 109.5 . . ?
H79G_2 C793_2 H79H_2 109.5 . . ?
C79_2 C793_2 H79I_2 109.5 . . ?
H79G_2 C793_2 H79I_2 109.5 . . ?
H79H_2 C793_2 H79I_2 109.5 . . ?
C81_2 O8_2 Al1_2 154.8(13) . . ?
O8_2 C81_2 C82_2 119.6(11) . . ?
O8_2 C81_2 C86_2 120.3(10) . . ?
C82_2 C81_2 C86_2 120.0 . . ?
C81_2 C82_2 C83_2 120.0 . . ?
C81_2 C82_2 C87_2 121.1(8) . . ?
C83_2 C82_2 C87_2 118.9(8) . . ?
C84_2 C83_2 C82_2 120.0 . . ?
C84_2 C83_2 H83_2 120.0 . . ?
C82_2 C83_2 H83_2 120.0 . . ?
C85_2 C84_2 C83_2 120.0 . . ?
C85_2 C84_2 C88_2 118.3(8) . . ?
C83_2 C84_2 C88_2 121.6(8) . . ?
C84_2 C85_2 C86_2 120.0 . . ?
C84_2 C85_2 H85_2 120.0 . . ?
C86_2 C85_2 H85_2 120.0 . . ?
C85_2 C86_2 C81_2 120.0 . . ?
C85_2 C86_2 C89_2 118.8(7) . . ?
C81_2 C86_2 C89_2 121.1(7) . . ?
C82_2 C87_2 C77_2 111.2(10) . . ?
C82_2 C87_2 H87A_2 109.4 . . ?
C77_2 C87_2 H87A_2 109.4 . . ?
C82_2 C87_2 H87B_2 109.4 . . ?
C77_2 C87_2 H87B_2 109.4 . . ?
H87A_2 C87_2 H87B_2 108.0 . . ?
C882_2 C88_2 C883_2 109.1(13) . . ?
C882_2 C88_2 C881_2 110.9(13) . . ?
C883_2 C88_2 C881_2 107.0(13) . . ?
C882_2 C88_2 C84_2 111.6(12) . . ?
C883_2 C88_2 C84_2 109.3(11) . . ?
C881_2 C88_2 C84_2 108.8(11) . . ?
C891_2 C89_2 C892_2 106.9(12) . . ?
C891_2 C89_2 C893_2 106.6(12) . . ?
C892_2 C89_2 C893_2 109.1(12) . . ?
C891_2 C89_2 C86_2 112.4(11) . . ?
C892_2 C89_2 C86_2 111.5(11) . . ?
C893_2 C89_2 C86_2 110.2(11) . . ?
C88_2 C881_2 H88A_2 109.5 . . ?
C88_2 C881_2 H88B_2 109.5 . . ?
H88A_2 C881_2 H88B_2 109.5 . . ?
C88_2 C881_2 H88C_2 109.5 . . ?
H88A_2 C881_2 H88C_2 109.5 . . ?
H88B_2 C881_2 H88C_2 109.5 . . ?
C88_2 C882_2 H88D_2 109.5 . . ?
C88_2 C882_2 H88E_2 109.5 . . ?
H88D_2 C882_2 H88E_2 109.5 . . ?
C88_2 C882_2 H88F_2 109.5 . . ?
H88D_2 C882_2 H88F_2 109.5 . . ?
H88E_2 C882_2 H88F_2 109.5 . . ?
C88_2 C883_2 H88G_2 109.5 . . ?
C88_2 C883_2 H88H_2 109.5 . . ?
H88G_2 C883_2 H88H_2 109.5 . . ?
C88_2 C883_2 H88I_2 109.5 . . ?
H88G_2 C883_2 H88I_2 109.5 . . ?
H88H_2 C883_2 H88I_2 109.5 . . ?
C89_2 C891_2 H89A_2 109.5 . . ?
C89_2 C891_2 H89B_2 109.5 . . ?
H89A_2 C891_2 H89B_2 109.5 . . ?
C89_2 C891_2 H89C_2 109.5 . . ?
H89A_2 C891_2 H89C_2 109.5 . . ?
H89B_2 C891_2 H89C_2 109.5 . . ?
C89_2 C892_2 H89D_2 109.5 . . ?
C89_2 C892_2 H89E_2 109.5 . . ?
H89D_2 C892_2 H89E_2 109.5 . . ?
C89_2 C892_2 H89F_2 109.5 . . ?
H89D_2 C892_2 H89F_2 109.5 . . ?
H89E_2 C892_2 H89F_2 109.5 . . ?
C89_2 C893_2 H89G_2 109.5 . . ?
C89_2 C893_2 H89H_2 109.5 . . ?
H89G_2 C893_2 H89H_2 109.5 . . ?
C89_2 C893_2 H89I_2 109.5 . . ?
H89G_2 C893_2 H89I_2 109.5 . . ?
H89H_2 C893_2 H89I_2 109.5 . . ?
Cl1 C1 Cl2 113.4(15) . . ?
Cl1 C1 H1A 108.9 . . ?
Cl2 C1 H1A 108.9 . . ?
Cl1 C1 H1B 108.9 . . ?
Cl2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
Cl4 C2 Cl3 113.6(15) . . ?
Cl4 C2 H2A 108.8 . . ?
Cl3 C2 H2A 108.8 . . ?
Cl4 C2 H2B 108.9 . . ?
Cl3 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
Cl5 C3 Cl6 113.6(15) . . ?
Cl5 C3 H3A 108.9 . . ?
Cl6 C3 H3A 108.9 . . ?
Cl5 C3 H3B 108.8 . . ?
Cl6 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
Cl4B C2B Cl3B 113.5(15) . . ?
Cl4B C2B H2B1 108.9 . . ?
Cl3B C2B H2B1 108.9 . . ?
Cl4B C2B H2B2 108.9 . . ?
Cl3B C2B H2B2 108.9 . . ?
H2B1 C2B H2B2 107.7 . . ?
Cl6B C3B Cl5B 113.6(15) . . ?
Cl6B C3B H3B1 108.8 . . ?
Cl5B C3B H3B1 108.8 . . ?
Cl6B C3B H3B2 108.8 . . ?
Cl5B C3B H3B2 108.8 . . ?
H3B1 C3B H3B2 107.7 . . ?

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
C31 P1 C11 C12 -76.1(3) . . . . ?
C41 P1 C11 C12 43.7(3) . . . . ?
C21 P1 C11 C12 164.6(3) . . . . ?
C31 P1 C11 C16 103.8(3) . . . . ?
C41 P1 C11 C16 -136.4(3) . . . . ?
C21 P1 C11 C16 -15.5(4) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
P1 C11 C12 C13 179.9(3) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
P1 C11 C16 C15 -179.9(3) . . . . ?
C31 P1 C21 C22 134.6(3) . . . . ?
C41 P1 C21 C22 15.5(3) . . . . ?
C11 P1 C21 C22 -104.5(3) . . . . ?
C31 P1 C21 C26 -48.1(3) . . . . ?
C41 P1 C21 C26 -167.2(3) . . . . ?
C11 P1 C21 C26 72.8(3) . . . . ?
C26 C21 C22 C23 0.0 . . . . ?
P1 C21 C22 C23 177.3(3) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C25 C26 C21 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
P1 C21 C26 C25 -177.3(3) . . . . ?
C41 P1 C31 C32 82.5(3) . . . . ?
C21 P1 C31 C32 -37.0(4) . . . . ?
C11 P1 C31 C32 -158.2(3) . . . . ?
C41 P1 C31 C36 -93.8(3) . . . . ?
C21 P1 C31 C36 146.6(3) . . . . ?
C11 P1 C31 C36 25.4(4) . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
P1 C31 C32 C33 -176.4(4) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
P1 C31 C36 C35 176.3(4) . . . . ?
C31 P1 C41 C42 -29.7(4) . . . . ?
C21 P1 C41 C42 88.4(3) . . . . ?
C11 P1 C41 C42 -150.2(3) . . . . ?
C31 P1 C41 C46 152.2(3) . . . . ?
C21 P1 C41 C46 -89.7(3) . . . . ?
C11 P1 C41 C46 31.7(3) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
P1 C41 C42 C43 -178.1(3) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
P1 C41 C46 C45 178.1(3) . . . . ?
O5_1 Al1_1 O5_1 C51_1 139.1(11) 2_556 . . . ?
O6_1 Al1_1 O5_1 C51_1 -95.7(10) 2_556 . . . ?
O6_1 Al1_1 O5_1 C51_1 19.9(11) . . . . ?
Al1_1 O5_1 C51_1 C52_1 -19.0(12) . . . . ?
Al1_1 O5_1 C51_1 C56_1 161.2(9) . . . . ?
O5_1 C51_1 C52_1 C53_1 -179.8(4) . . . . ?
C56_1 C51_1 C52_1 C53_1 0.0 . . . . ?
O5_1 C51_1 C52_1 C57_1 2.1(5) . . . . ?
C56_1 C51_1 C52_1 C57_1 -178.1(4) . . . . ?
C51_1 C52_1 C53_1 C54_1 0.0 . . . . ?
C57_1 C52_1 C53_1 C54_1 178.1(4) . . . . ?
C52_1 C53_1 C54_1 C55_1 0.0 . . . . ?
C52_1 C53_1 C54_1 C58_1 -179.9(4) . . . . ?
C53_1 C54_1 C55_1 C56_1 0.0 . . . . ?
C58_1 C54_1 C55_1 C56_1 179.9(4) . . . . ?
C54_1 C55_1 C56_1 C51_1 0.0 . . . . ?
C54_1 C55_1 C56_1 C59_1 -177.7(5) . . . . ?
O5_1 C51_1 C56_1 C55_1 179.8(4) . . . . ?
C52_1 C51_1 C56_1 C55_1 0.0 . . . . ?
O5_1 C51_1 C56_1 C59_1 -2.6(6) . . . . ?
C52_1 C51_1 C56_1 C59_1 177.6(5) . . . . ?
C51_1 C52_1 C57_1 C67_1 -71.3(5) . . . . ?
C53_1 C52_1 C57_1 C67_1 110.7(4) . . . . ?
C53_1 C54_1 C58_1 C583_1 -100.7(6) . . . . ?
C55_1 C54_1 C58_1 C583_1 79.5(6) . . . . ?
C53_1 C54_1 C58_1 C582_1 138.8(5) . . . . ?
C55_1 C54_1 C58_1 C582_1 -41.0(6) . . . . ?
C53_1 C54_1 C58_1 C581_1 20.7(7) . . . . ?
C55_1 C54_1 C58_1 C581_1 -159.1(5) . . . . ?
C55_1 C56_1 C59_1 C593_1 -122.2(5) . . . . ?
C51_1 C56_1 C59_1 C593_1 60.2(7) . . . . ?
C55_1 C56_1 C59_1 C592_1 115.7(5) . . . . ?
C51_1 C56_1 C59_1 C592_1 -62.0(7) . . . . ?
C55_1 C56_1 C59_1 C591_1 -2.7(9) . . . . ?
C51_1 C56_1 C59_1 C591_1 179.6(6) . . . . ?
O5_1 Al1_1 O6_1 C61_1 64.1(6) . . . . ?
O5_1 Al1_1 O6_1 C61_1 -54.2(6) 2_556 . . . ?
O6_1 Al1_1 O6_1 C61_1 -178.2(6) 2_556 . . . ?
Al1_1 O6_1 C61_1 C62_1 -48.2(7) . . . . ?
Al1_1 O6_1 C61_1 C66_1 136.0(4) . . . . ?
O6_1 C61_1 C62_1 C63_1 -175.8(4) . . . . ?
C66_1 C61_1 C62_1 C63_1 0.0 . . . . ?
O6_1 C61_1 C62_1 C67_1 7.0(5) . . . . ?
C66_1 C61_1 C62_1 C67_1 -177.2(4) . . . . ?
C61_1 C62_1 C63_1 C64_1 0.0 . . . . ?
C67_1 C62_1 C63_1 C64_1 177.2(4) . . . . ?
C62_1 C63_1 C64_1 C65_1 0.0 . . . . ?
C62_1 C63_1 C64_1 C68_1 -179.3(5) . . . . ?
C63_1 C64_1 C65_1 C66_1 0.0 . . . . ?
C68_1 C64_1 C65_1 C66_1 179.3(5) . . . . ?
C64_1 C65_1 C66_1 C61_1 0.0 . . . . ?
C64_1 C65_1 C66_1 C69_1 -179.6(5) . . . . ?
O6_1 C61_1 C66_1 C65_1 175.8(4) . . . . ?
C62_1 C61_1 C66_1 C65_1 0.0 . . . . ?
O6_1 C61_1 C66_1 C69_1 -4.7(5) . . . . ?
C62_1 C61_1 C66_1 C69_1 179.6(5) . . . . ?
C63_1 C62_1 C67_1 C57_1 111.4(4) . . . . ?
C61_1 C62_1 C67_1 C57_1 -71.4(5) . . . . ?
C52_1 C57_1 C67_1 C62_1 163.0(4) . . . . ?
C63_1 C64_1 C68_1 C682_1 -44.9(10) . . . . ?
C65_1 C64_1 C68_1 C682_1 135.8(8) . . . . ?
C63_1 C64_1 C68_1 C683_1 77.6(9) . . . . ?
C65_1 C64_1 C68_1 C683_1 -101.7(9) . . . . ?
C63_1 C64_1 C68_1 C681_1 -168.3(7) . . . . ?
C65_1 C64_1 C68_1 C681_1 12.4(9) . . . . ?
C65_1 C66_1 C69_1 C692_1 -118.2(5) . . . . ?
C61_1 C66_1 C69_1 C692_1 62.2(7) . . . . ?
C65_1 C66_1 C69_1 C691_1 2.4(8) . . . . ?
C61_1 C66_1 C69_1 C691_1 -177.1(6) . . . . ?
C65_1 C66_1 C69_1 C693_1 120.5(5) . . . . ?
C61_1 C66_1 C69_1 C693_1 -59.1(7) . . . . ?
O8_2 Al1_2 O5_2 C51_2 102(3) . . . . ?
O7_2 Al1_2 O5_2 C51_2 -130(2) . . . . ?
O6_2 Al1_2 O5_2 C51_2 -19(3) . . . . ?
Al1_2 O5_2 C51_2 C52_2 14(3) . . . . ?
Al1_2 O5_2 C51_2 C56_2 -166(2) . . . . ?
O5_2 C51_2 C52_2 C53_2 -179.8(10) . . . . ?
C56_2 C51_2 C52_2 C53_2 0.0 . . . . ?
O5_2 C51_2 C52_2 C57_2 -0.1(11) . . . . ?
C56_2 C51_2 C52_2 C57_2 179.7(10) . . . . ?
C51_2 C52_2 C53_2 C54_2 0.0 . . . . ?
C57_2 C52_2 C53_2 C54_2 -179.7(10) . . . . ?
C52_2 C53_2 C54_2 C55_2 0.0 . . . . ?
C52_2 C53_2 C54_2 C58_2 179.9(14) . . . . ?
C53_2 C54_2 C55_2 C56_2 0.0 . . . . ?
C58_2 C54_2 C55_2 C56_2 -179.9(14) . . . . ?
C54_2 C55_2 C56_2 C51_2 0.0 . . . . ?
C54_2 C55_2 C56_2 C59_2 177.4(10) . . . . ?
O5_2 C51_2 C56_2 C55_2 179.8(10) . . . . ?
C52_2 C51_2 C56_2 C55_2 0.0 . . . . ?
O5_2 C51_2 C56_2 C59_2 2.5(11) . . . . ?
C52_2 C51_2 C56_2 C59_2 -177.4(11) . . . . ?
C51_2 C52_2 C57_2 C67_2 -70.2(13) . . . . ?
C53_2 C52_2 C57_2 C67_2 109.5(11) . . . . ?
C55_2 C54_2 C58_2 C582_2 -172.3(14) . . . . ?
C53_2 C54_2 C58_2 C582_2 8(2) . . . . ?
C55_2 C54_2 C58_2 C581_2 -50.5(18) . . . . ?
C53_2 C54_2 C58_2 C581_2 129.6(17) . . . . ?
C55_2 C54_2 C58_2 C583_2 68.7(16) . . . . ?
C53_2 C54_2 C58_2 C583_2 -111.3(16) . . . . ?
C55_2 C56_2 C59_2 C591_2 123.1(10) . . . . ?
C51_2 C56_2 C59_2 C591_2 -59.5(13) . . . . ?
C55_2 C56_2 C59_2 C592_2 -117.6(9) . . . . ?
C51_2 C56_2 C59_2 C592_2 59.8(12) . . . . ?
C55_2 C56_2 C59_2 C593_2 3.9(13) . . . . ?
C51_2 C56_2 C59_2 C593_2 -178.7(10) . . . . ?
O8_2 Al1_2 O6_2 C61_2 -47(2) . . . . ?
O7_2 Al1_2 O6_2 C61_2 -173.7(14) . . . . ?
O5_2 Al1_2 O6_2 C61_2 73.1(15) . . . . ?
Al1_2 O6_2 C61_2 C62_2 -44.2(17) . . . . ?
Al1_2 O6_2 C61_2 C66_2 133.3(11) . . . . ?
O6_2 C61_2 C62_2 C63_2 177.5(11) . . . . ?
C66_2 C61_2 C62_2 C63_2 0.0 . . . . ?
O6_2 C61_2 C62_2 C67_2 0.6(12) . . . . ?
C66_2 C61_2 C62_2 C67_2 -177.0(13) . . . . ?
C61_2 C62_2 C63_2 C64_2 0.0 . . . . ?
C67_2 C62_2 C63_2 C64_2 177.1(12) . . . . ?
C62_2 C63_2 C64_2 C65_2 0.0 . . . . ?
C62_2 C63_2 C64_2 C68_2 -176.0(13) . . . . ?
C63_2 C64_2 C65_2 C66_2 0.0 . . . . ?
C68_2 C64_2 C65_2 C66_2 175.9(13) . . . . ?
C64_2 C65_2 C66_2 C61_2 0.0 . . . . ?
C64_2 C65_2 C66_2 C69_2 -177.0(10) . . . . ?
O6_2 C61_2 C66_2 C65_2 -177.5(12) . . . . ?
C62_2 C61_2 C66_2 C65_2 0.0 . . . . ?
O6_2 C61_2 C66_2 C69_2 -0.6(13) . . . . ?
C62_2 C61_2 C66_2 C69_2 176.9(11) . . . . ?
C61_2 C62_2 C67_2 C57_2 -68.9(16) . . . . ?
C63_2 C62_2 C67_2 C57_2 114.1(12) . . . . ?
C52_2 C57_2 C67_2 C62_2 159.4(11) . . . . ?
C63_2 C64_2 C68_2 C681_2 177.4(12) . . . . ?
C65_2 C64_2 C68_2 C681_2 1.5(19) . . . . ?
C63_2 C64_2 C68_2 C682_2 -62.4(16) . . . . ?
C65_2 C64_2 C68_2 C682_2 121.7(15) . . . . ?
C63_2 C64_2 C68_2 C683_2 58.1(17) . . . . ?
C65_2 C64_2 C68_2 C683_2 -117.9(15) . . . . ?
C65_2 C66_2 C69_2 C692_2 -129.6(10) . . . . ?
C61_2 C66_2 C69_2 C692_2 53.5(13) . . . . ?
C65_2 C66_2 C69_2 C691_2 -7.1(13) . . . . ?
C61_2 C66_2 C69_2 C691_2 176.0(10) . . . . ?
C65_2 C66_2 C69_2 C693_2 109.9(11) . . . . ?
C61_2 C66_2 C69_2 C693_2 -67.1(12) . . . . ?
O8_2 Al1_2 O7_2 C71_2 35(3) . . . . ?
O5_2 Al1_2 O7_2 C71_2 -84(2) . . . . ?
O6_2 Al1_2 O7_2 C71_2 153(2) . . . . ?
Al1_2 O7_2 C71_2 C72_2 -38(3) . . . . ?
Al1_2 O7_2 C71_2 C76_2 148(2) . . . . ?
O7_2 C71_2 C72_2 C73_2 -174.2(10) . . . . ?
C76_2 C71_2 C72_2 C73_2 0.0 . . . . ?
O7_2 C71_2 C72_2 C77_2 1.0(11) . . . . ?
C76_2 C71_2 C72_2 C77_2 175.2(10) . . . . ?
C71_2 C72_2 C73_2 C74_2 0.0 . . . . ?
C77_2 C72_2 C73_2 C74_2 -175.1(11) . . . . ?
C72_2 C73_2 C74_2 C75_2 0.0 . . . . ?
C72_2 C73_2 C74_2 C78_2 171.9(13) . . . . ?
C73_2 C74_2 C75_2 C76_2 0.0 . . . . ?
C78_2 C74_2 C75_2 C76_2 -172.0(13) . . . . ?
C74_2 C75_2 C76_2 C71_2 0.0 . . . . ?
C74_2 C75_2 C76_2 C79_2 -179.5(10) . . . . ?
O7_2 C71_2 C76_2 C75_2 174.0(10) . . . . ?
C72_2 C71_2 C76_2 C75_2 0.0 . . . . ?
O7_2 C71_2 C76_2 C79_2 -6.4(12) . . . . ?
C72_2 C71_2 C76_2 C79_2 179.5(10) . . . . ?
C73_2 C72_2 C77_2 C87_2 -108.3(11) . . . . ?
C71_2 C72_2 C77_2 C87_2 76.5(13) . . . . ?
C73_2 C74_2 C78_2 C782_2 48.5(18) . . . . ?
C75_2 C74_2 C78_2 C782_2 -139.6(15) . . . . ?
C73_2 C74_2 C78_2 C783_2 -74.1(19) . . . . ?
C75_2 C74_2 C78_2 C783_2 97.8(17) . . . . ?
C73_2 C74_2 C78_2 C781_2 167.8(16) . . . . ?
C75_2 C74_2 C78_2 C781_2 -20.3(17) . . . . ?
C75_2 C76_2 C79_2 C792_2 -113.9(10) . . . . ?
C71_2 C76_2 C79_2 C792_2 66.5(13) . . . . ?
C75_2 C76_2 C79_2 C793_2 122.2(12) . . . . ?
C71_2 C76_2 C79_2 C793_2 -57.3(14) . . . . ?
C75_2 C76_2 C79_2 C791_2 3.8(13) . . . . ?
C71_2 C76_2 C79_2 C791_2 -175.8(9) . . . . ?
O7_2 Al1_2 O8_2 C81_2 -37(7) . . . . ?
O5_2 Al1_2 O8_2 C81_2 81(7) . . . . ?
O6_2 Al1_2 O8_2 C81_2 -151(6) . . . . ?
Al1_2 O8_2 C81_2 C82_2 13(8) . . . . ?
Al1_2 O8_2 C81_2 C86_2 -171(6) . . . . ?
O8_2 C81_2 C82_2 C83_2 176(2) . . . . ?
C86_2 C81_2 C82_2 C83_2 0.0 . . . . ?
O8_2 C81_2 C82_2 C87_2 -3(2) . . . . ?
C86_2 C81_2 C82_2 C87_2 -179.9(11) . . . . ?
C81_2 C82_2 C83_2 C84_2 0.0 . . . . ?
C87_2 C82_2 C83_2 C84_2 179.9(11) . . . . ?
C82_2 C83_2 C84_2 C85_2 0.0 . . . . ?
C82_2 C83_2 C84_2 C88_2 -176.6(11) . . . . ?
C83_2 C84_2 C85_2 C86_2 0.0 . . . . ?
C88_2 C84_2 C85_2 C86_2 176.7(10) . . . . ?
C84_2 C85_2 C86_2 C81_2 0.0 . . . . ?
C84_2 C85_2 C86_2 C89_2 176.7(11) . . . . ?
O8_2 C81_2 C86_2 C85_2 -176(2) . . . . ?
C82_2 C81_2 C86_2 C85_2 0.0 . . . . ?
O8_2 C81_2 C86_2 C89_2 7(2) . . . . ?
C82_2 C81_2 C86_2 C89_2 -176.6(12) . . . . ?
C81_2 C82_2 C87_2 C77_2 78.9(14) . . . . ?
C83_2 C82_2 C87_2 C77_2 -101.0(11) . . . . ?
C72_2 C77_2 C87_2 C82_2 -163.6(11) . . . . ?
C85_2 C84_2 C88_2 C882_2 -177.6(13) . . . . ?
C83_2 C84_2 C88_2 C882_2 -0.9(16) . . . . ?
C85_2 C84_2 C88_2 C883_2 61.7(14) . . . . ?
C83_2 C84_2 C88_2 C883_2 -121.7(12) . . . . ?
C85_2 C84_2 C88_2 C881_2 -54.9(14) . . . . ?
C83_2 C84_2 C88_2 C881_2 121.8(12) . . . . ?
C85_2 C86_2 C89_2 C891_2 1.3(15) . . . . ?
C81_2 C86_2 C89_2 C891_2 177.9(11) . . . . ?
C85_2 C86_2 C89_2 C892_2 121.3(10) . . . . ?
C81_2 C86_2 C89_2 C892_2 -62.0(14) . . . . ?
C85_2 C86_2 C89_2 C893_2 -117.4(10) . . . . ?
C81_2 C86_2 C89_2 C893_2 59.2(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        19.78
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.050

# start Validation Reply Form
_vrf_THETM01_tis11               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE:  The structure suffers from severe disorder, as one of the anions
resides on a twofold axis without fulfilling this symmetry. Furthermore
there is disordered solvent DCM in the crystal. As a consequence the
crystals were diffracting badly with low intensity and resolution (1.05A).
To improve the data situation we used refined the aromatic rings as regular
rigid hexagones and used geometric similarity restraints (SHELX SAME command)
Wherever possible and refined the anisotropic displacement parameters
with rigid bond restraints (SHELX DELU restraint).
The results shoudn't be taken as more than a proof of constitution.
;
_database_code_depnum_ccdc_archive 'CCDC 999512'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_tis12

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            Li(thf)4-Aletbat
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C77 H122 Al Cl2 Li O8'
_chemical_formula_weight         1280.57

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'
Li Li -0.0003 0.0001 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   16.4252(10)
_cell_length_b                   16.4896(10)
_cell_length_c                   29.6929(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.666(1)
_cell_angle_gamma                90.00
_cell_volume                     7846.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9962
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      25.02

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2792
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9637
_exptl_absorpt_correction_T_max  0.9733
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'ImuS microsource'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Bruker APEX-II Quazar'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            141901
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         26.37
_reflns_number_total             16037
_reflns_number_gt                11230
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

 The structure suffers from severe disorder as well in the ligands backbone
conformation as in the rotation of the tBu groups attached to the aromatic
rings and also the solvent DCM. To improve the geometry of the disorder model
we refined the aromatic rings as regular rigid hexagones and used geometric
similarity restraints (SHELX SAME command) Wherever possible
and refined most of the anisotropic displacement parameters with rigid bond
restraints (SHELX DELU command).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1047P)²+9.1791P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16037
_refine_ls_number_parameters     856
_refine_ls_number_restraints     1065
_refine_ls_R_factor_all          0.1094
_refine_ls_R_factor_gt           0.0789
_refine_ls_wR_factor_ref         0.2375
_refine_ls_wR_factor_gt          0.2113
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.002

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 1.0377(4) 0.6625(4) 0.30558(19) 0.0608(14) Uani 1 1 d . . .
O10 O 1.11008(14) 0.57186(14) 0.30111(9) 0.0618(6) Uani 1 1 d . . .
C11 C 1.1925(2) 0.5772(2) 0.29285(15) 0.0697(10) Uani 1 1 d . . .
H11A H 1.2243 0.6207 0.3120 0.084 Uiso 1 1 calc R . .
H11B H 1.1901 0.5896 0.2600 0.084 Uiso 1 1 calc R . .
C12 C 1.2338(3) 0.4964(3) 0.30548(15) 0.0790(12) Uani 1 1 d . . .
H12A H 1.2293 0.4615 0.2779 0.095 Uiso 1 1 calc R . .
H12B H 1.2935 0.5031 0.3206 0.095 Uiso 1 1 calc R . .
C13 C 1.1858(3) 0.4618(3) 0.33814(16) 0.0891(14) Uani 1 1 d . . .
H13A H 1.2060 0.4832 0.3698 0.107 Uiso 1 1 calc R . .
H13B H 1.1887 0.4019 0.3389 0.107 Uiso 1 1 calc R . .
C14 C 1.0985(3) 0.4912(2) 0.31725(15) 0.0767(11) Uani 1 1 d . . .
H14A H 1.0713 0.4558 0.2914 0.092 Uiso 1 1 calc R . .
H14B H 1.0639 0.4922 0.3407 0.092 Uiso 1 1 calc R . .
O15 O 1.0150(2) 0.6642(2) 0.36624(9) 0.0862(9) Uani 1 1 d . . .
C16 C 1.0795(4) 0.6441(5) 0.40727(17) 0.139(3) Uani 1 1 d . . .
H16A H 1.1018 0.5890 0.4044 0.167 Uiso 1 1 calc R . .
H16B H 1.1262 0.6833 0.4113 0.167 Uiso 1 1 calc R . .
C17 C 1.0392(5) 0.6480(5) 0.44623(19) 0.136(2) Uani 1 1 d . . .
H17A H 1.0208 0.5935 0.4539 0.163 Uiso 1 1 calc R . .
H17B H 1.0774 0.6708 0.4738 0.163 Uiso 1 1 calc R . .
C18 C 0.9702(5) 0.6995(7) 0.4310(2) 0.213(5) Uani 1 1 d . . .
H18A H 0.9853 0.7560 0.4409 0.256 Uiso 1 1 calc R . .
H18B H 0.9232 0.6824 0.4447 0.256 Uiso 1 1 calc R . .
C19 C 0.9456(3) 0.6954(4) 0.38054(18) 0.118(2) Uani 1 1 d . . .
H19A H 0.8967 0.6593 0.3708 0.142 Uiso 1 1 calc R . .
H19B H 0.9312 0.7499 0.3673 0.142 Uiso 1 1 calc R . .
O20 O 0.93542(14) 0.65052(15) 0.25970(9) 0.0650(6) Uani 1 1 d . . .
C21 C 0.9290(2) 0.5980(2) 0.22073(16) 0.0766(11) Uani 1 1 d . . .
H21A H 0.9398 0.5411 0.2310 0.092 Uiso 1 1 calc R . .
H21B H 0.9702 0.6136 0.2025 0.092 Uiso 1 1 calc R . .
C22 C 0.8432(3) 0.6063(3) 0.19251(19) 0.0932(15) Uani 1 1 d . . .
H22A H 0.8086 0.5593 0.1972 0.112 Uiso 1 1 calc R . .
H22B H 0.8439 0.6100 0.1593 0.112 Uiso 1 1 calc R . .
C23 C 0.8101(3) 0.6820(3) 0.20849(17) 0.0901(14) Uani 1 1 d . . .
H23A H 0.8183 0.7284 0.1888 0.108 Uiso 1 1 calc R . .
H23B H 0.7499 0.6767 0.2079 0.108 Uiso 1 1 calc R . .
C24 C 0.8579(3) 0.6933(3) 0.25553(16) 0.0878(13) Uani 1 1 d . . .
H24A H 0.8685 0.7517 0.2620 0.105 Uiso 1 1 calc R . .
H24B H 0.8265 0.6716 0.2778 0.105 Uiso 1 1 calc R . .
O25 O 1.09186(18) 0.76157(16) 0.29535(9) 0.0779(8) Uani 1 1 d . . .
C26 C 1.1578(4) 0.8051(3) 0.32585(19) 0.1081(17) Uani 1 1 d . . .
H26A H 1.2119 0.7770 0.3281 0.130 Uiso 1 1 calc R . .
H26B H 1.1462 0.8091 0.3571 0.130 Uiso 1 1 calc R . .
C27 C 1.1601(4) 0.8871(4) 0.3054(3) 0.125(2) Uani 1 1 d . . .
H27A H 1.1373 0.9280 0.3237 0.150 Uiso 1 1 calc R . .
H27B H 1.2182 0.9023 0.3048 0.150 Uiso 1 1 calc R . .
C28 C 1.1102(5) 0.8832(3) 0.2594(2) 0.133(2) Uani 1 1 d . . .
H28A H 1.0707 0.9293 0.2536 0.159 Uiso 1 1 calc R . .
H28B H 1.1460 0.8853 0.2366 0.159 Uiso 1 1 calc R . .
C29 C 1.0662(5) 0.8088(4) 0.2559(2) 0.152(3) Uani 1 1 d . . .
H29A H 1.0057 0.8198 0.2511 0.182 Uiso 1 1 calc R . .
H29B H 1.0756 0.7784 0.2287 0.182 Uiso 1 1 calc R . .
Al1 Al 0.95396(5) 0.23810(4) 0.16296(2) 0.03099(18) Uani 1 1 d D A .
O3 O 0.98916(12) 0.25315(13) 0.22124(6) 0.0470(5) Uani 1 1 d D . .
O4 O 0.85583(12) 0.27002(13) 0.13561(6) 0.0488(5) Uani 1 1 d D . .
O5 O 0.94662(13) 0.13494(11) 0.15655(8) 0.0490(5) Uani 1 1 d D . .
O6 O 1.02465(13) 0.29017(11) 0.13965(7) 0.0497(5) Uani 1 1 d D . .
C31 C 0.99334(16) 0.28107(15) 0.26505(8) 0.0311(8) Uani 0.7421(19) 1 d PGDU A 1
C32 C 0.93464(13) 0.33662(14) 0.27329(6) 0.0316(7) Uani 0.7421(19) 1 d PGDU A 1
C33 C 0.93332(14) 0.35878(15) 0.31829(7) 0.0380(7) Uani 0.7421(19) 1 d PGDU A 1
H33 H 0.8932 0.3967 0.3239 0.046 Uiso 0.7421(19) 1 calc PR A 1
C34 C 0.99071(18) 0.3254(2) 0.35505(6) 0.0466(11) Uani 0.7421(19) 1 d PGDU A 1
C35 C 1.04942(19) 0.2698(2) 0.34681(9) 0.0476(7) Uani 0.7421(19) 1 d PGDU A 1
H35 H 1.0886 0.2470 0.3719 0.057 Uiso 0.7421(19) 1 calc PR A 1
C36 C 1.05074(18) 0.2477(2) 0.30181(11) 0.0394(6) Uani 0.7421(19) 1 d PGDU A 1
C37 C 0.8736(2) 0.3736(2) 0.23325(12) 0.0315(7) Uani 0.7421(19) 1 d PDU A 1
H37A H 0.9029 0.3860 0.2082 0.038 Uiso 0.7421(19) 1 calc PR A 1
H37B H 0.8527 0.4254 0.2433 0.038 Uiso 0.7421(19) 1 calc PR A 1
C38 C 0.9847(3) 0.3415(3) 0.40624(11) 0.0798(12) Uani 1 1 d DU . .
C39 C 1.12660(17) 0.19576(18) 0.29345(11) 0.0461(7) Uani 1 1 d DU . .
C41 C 0.78445(16) 0.31459(17) 0.12813(9) 0.0340(9) Uani 0.7421(19) 1 d PGDU A 1
C42 C 0.75563(14) 0.34257(15) 0.16596(7) 0.0328(7) Uani 0.7421(19) 1 d PGDU A 1
C43 C 0.68854(14) 0.39590(16) 0.15958(8) 0.0373(8) Uani 0.7421(19) 1 d PGDU A 1
H43 H 0.6688 0.4150 0.1854 0.045 Uiso 0.7421(19) 1 calc PR A 1
C44 C 0.65026(18) 0.4212(2) 0.11535(10) 0.0450(9) Uani 0.7421(19) 1 d PGDU A 1
C45 C 0.6791(3) 0.3933(3) 0.07752(7) 0.0389(9) Uani 0.7421(19) 1 d PGDU A 1
H45 H 0.6529 0.4106 0.0473 0.047 Uiso 0.7421(19) 1 calc PR A 1
C46 C 0.7462(3) 0.3399(3) 0.08391(8) 0.0372(6) Uani 0.7421(19) 1 d PGDU A 1
C47 C 0.7993(2) 0.3177(2) 0.21434(12) 0.0322(7) Uani 0.7421(19) 1 d PDU A 1
H47A H 0.8192 0.2611 0.2139 0.039 Uiso 0.7421(19) 1 calc PR A 1
H47B H 0.7593 0.3200 0.2349 0.039 Uiso 0.7421(19) 1 calc PR A 1
C48 C 0.57898(18) 0.4864(2) 0.10952(10) 0.0558(8) Uani 1 1 d DU . .
C49 C 0.76902(18) 0.29956(18) 0.04010(9) 0.0447(6) Uani 1 1 d DU . .
C51 C 0.96847(16) 0.05772(14) 0.14902(9) 0.0289(8) Uani 0.7421(19) 1 d PGDU A 1
C52 C 1.03659(14) 0.04450(11) 0.12925(9) 0.0303(7) Uani 0.7421(19) 1 d PGDU A 1
C53 C 1.05463(14) -0.03341(13) 0.11644(8) 0.0333(7) Uani 0.7421(19) 1 d PGDU A
1
H53 H 1.1012 -0.0424 0.1029 0.040 Uiso 0.7421(19) 1 calc PR A 1
C54 C 1.0045(2) -0.09810(10) 0.12341(12) 0.0378(9) Uani 0.7421(19) 1 d PGDU A 1
C55 C 0.9364(3) -0.08488(16) 0.14318(18) 0.0369(6) Uani 0.7421(19) 1 d PGDU A 1
H55 H 0.9022 -0.1291 0.1479 0.044 Uiso 0.7421(19) 1 calc PR A 1
C56 C 0.9184(2) -0.0070(2) 0.15598(15) 0.0340(5) Uani 0.7421(19) 1 d PGDU A 1
C57 C 1.0910(2) 0.1152(2) 0.12171(11) 0.0318(7) Uani 0.7421(19) 1 d PDU A 1
H57A H 1.1453 0.0942 0.1174 0.038 Uiso 0.7421(19) 1 calc PR A 1
H57B H 1.1019 0.1500 0.1495 0.038 Uiso 0.7421(19) 1 calc PR A 1
C58 C 1.0212(2) -0.18383(16) 0.10396(11) 0.0505(7) Uani 1 1 d DU . .
C59 C 0.84551(16) 0.00567(16) 0.18140(9) 0.0392(6) Uani 1 1 d DU . .
C61 C 1.06979(18) 0.31002(18) 0.10827(9) 0.0315(9) Uani 0.7421(19) 1 d PGDU A 1
C62 C 1.08957(16) 0.24986(13) 0.07967(8) 0.0323(7) Uani 0.7421(19) 1 d PGDU A 1
C63 C 1.14226(17) 0.26719(16) 0.05014(8) 0.0366(8) Uani 0.7421(19) 1 d PGDU A 1
H63 H 1.1558 0.2261 0.0306 0.044 Uiso 0.7421(19) 1 calc PR A 1
C64 C 1.1752(3) 0.34468(19) 0.04921(13) 0.0418(7) Uani 0.7421(19) 1 d PGDU A 1
C65 C 1.1554(4) 0.40484(15) 0.07781(19) 0.0411(9) Uani 0.7421(19) 1 d PGDU A 1
H65 H 1.1779 0.4578 0.0772 0.049 Uiso 0.7421(19) 1 calc PR A 1
C66 C 1.1027(3) 0.38751(16) 0.10734(16) 0.0390(6) Uani 0.7421(19) 1 d PGDU A 1
C67 C 1.0505(2) 0.1666(2) 0.07942(11) 0.0324(7) Uani 0.7421(19) 1 d PDU A 1
H67A H 1.0558 0.1376 0.0510 0.039 Uiso 0.7421(19) 1 calc PR A 1
H67B H 0.9903 0.1729 0.0787 0.039 Uiso 0.7421(19) 1 calc PR A 1
C68 C 1.23229(19) 0.3669(2) 0.01522(10) 0.0529(7) Uani 1 1 d DU . .
C69 C 1.07356(18) 0.45822(16) 0.13524(11) 0.0478(7) Uani 1 1 d DU . .
C381 C 1.0715(3) 0.3717(3) 0.43273(13) 0.0949(14) Uani 1 1 d U A .
H38A H 1.0865 0.4210 0.4180 0.142 Uiso 1 1 calc R . .
H38B H 1.1133 0.3296 0.4321 0.142 Uiso 1 1 calc R . .
H38C H 1.0695 0.3836 0.4648 0.142 Uiso 1 1 calc R . .
C382 C 0.9299(4) 0.4142(5) 0.40891(16) 0.153(3) Uani 1 1 d U A .
H38D H 0.9478 0.4597 0.3922 0.229 Uiso 1 1 calc R . .
H38E H 0.9346 0.4293 0.4413 0.229 Uiso 1 1 calc R . .
H38F H 0.8718 0.4006 0.3949 0.229 Uiso 1 1 calc R . .
C383 C 0.9649(6) 0.2685(4) 0.42974(18) 0.181(4) Uani 1 1 d U A .
H38G H 1.0037 0.2251 0.4262 0.272 Uiso 1 1 calc R . .
H38H H 0.9077 0.2514 0.4161 0.272 Uiso 1 1 calc R . .
H38I H 0.9701 0.2802 0.4626 0.272 Uiso 1 1 calc R . .
C391 C 1.17455(19) 0.2433(2) 0.26316(13) 0.0571(8) Uani 1 1 d U A .
H39A H 1.1935 0.2951 0.2781 0.086 Uiso 1 1 calc R . .
H39B H 1.1378 0.2537 0.2329 0.086 Uiso 1 1 calc R . .
H39C H 1.2229 0.2117 0.2591 0.086 Uiso 1 1 calc R . .
C392 C 1.0962(2) 0.11479(19) 0.26987(13) 0.0617(9) Uani 1 1 d U A .
H39D H 1.0657 0.0844 0.2893 0.093 Uiso 1 1 calc R . .
H39E H 1.1443 0.0830 0.2655 0.093 Uiso 1 1 calc R . .
H39F H 1.0592 0.1255 0.2398 0.093 Uiso 1 1 calc R . .
C393 C 1.1884(2) 0.1756(3) 0.33893(14) 0.0729(11) Uani 1 1 d U A .
H39G H 1.2089 0.2260 0.3549 0.109 Uiso 1 1 calc R . .
H39H H 1.2355 0.1449 0.3323 0.109 Uiso 1 1 calc R . .
H39I H 1.1602 0.1430 0.3585 0.109 Uiso 1 1 calc R . .
C481 C 0.6101(3) 0.5660(3) 0.13403(16) 0.0904(13) Uani 1 1 d U A .
H48A H 0.6364 0.5548 0.1664 0.136 Uiso 1 1 calc R . .
H48B H 0.5628 0.6029 0.1326 0.136 Uiso 1 1 calc R . .
H48C H 0.6509 0.5911 0.1188 0.136 Uiso 1 1 calc R . .
C482 C 0.5122(2) 0.4537(3) 0.13385(14) 0.0832(12) Uani 1 1 d U A .
H48D H 0.5375 0.4434 0.1664 0.125 Uiso 1 1 calc R . .
H48E H 0.4891 0.4031 0.1190 0.125 Uiso 1 1 calc R . .
H48F H 0.4675 0.4938 0.1316 0.125 Uiso 1 1 calc R . .
C483 C 0.5383(3) 0.5033(3) 0.05972(12) 0.0886(15) Uani 1 1 d U A .
H48G H 0.5801 0.5246 0.0438 0.133 Uiso 1 1 calc R . .
H48H H 0.4938 0.5434 0.0583 0.133 Uiso 1 1 calc R . .
H48I H 0.5147 0.4530 0.0448 0.133 Uiso 1 1 calc R . .
C491 C 0.8566(2) 0.3274(2) 0.03626(11) 0.0554(8) Uani 1 1 d U A .
H49A H 0.8579 0.3867 0.0346 0.083 Uiso 1 1 calc R . .
H49B H 0.8699 0.3043 0.0083 0.083 Uiso 1 1 calc R . .
H49C H 0.8977 0.3088 0.0634 0.083 Uiso 1 1 calc R . .
C492 C 0.7678(2) 0.2069(2) 0.04287(12) 0.0620(9) Uani 1 1 d U A .
H49D H 0.8063 0.1890 0.0712 0.093 Uiso 1 1 calc R . .
H49E H 0.7850 0.1839 0.0160 0.093 Uiso 1 1 calc R . .
H49F H 0.7112 0.1885 0.0432 0.093 Uiso 1 1 calc R . .
C493 C 0.7082(2) 0.3243(3) -0.00490(10) 0.0678(10) Uani 1 1 d U A .
H49G H 0.7077 0.3835 -0.0078 0.102 Uiso 1 1 calc R . .
H49H H 0.6520 0.3052 -0.0043 0.102 Uiso 1 1 calc R . .
H49I H 0.7262 0.3001 -0.0312 0.102 Uiso 1 1 calc R . .
C581 C 1.1130(2) -0.2036(2) 0.12146(18) 0.0870(14) Uani 1 1 d U A .
H58A H 1.1470 -0.1616 0.1112 0.130 Uiso 1 1 calc R . .
H58B H 1.1253 -0.2563 0.1092 0.130 Uiso 1 1 calc R . .
H58C H 1.1259 -0.2057 0.1553 0.130 Uiso 1 1 calc R . .
C582 C 1.0006(3) -0.1854(2) 0.05104(14) 0.0781(11) Uani 1 1 d U A .
H58D H 0.9413 -0.1728 0.0395 0.117 Uiso 1 1 calc R . .
H58E H 1.0125 -0.2394 0.0403 0.117 Uiso 1 1 calc R . .
H58F H 1.0347 -0.1450 0.0395 0.117 Uiso 1 1 calc R . .
C583 C 0.9690(3) -0.25008(19) 0.12021(14) 0.0674(10) Uani 1 1 d U A .
H58G H 0.9096 -0.2379 0.1091 0.101 Uiso 1 1 calc R . .
H58H H 0.9823 -0.2522 0.1540 0.101 Uiso 1 1 calc R . .
H58I H 0.9817 -0.3026 0.1079 0.101 Uiso 1 1 calc R . .
C591 C 0.8054(2) -0.0749(2) 0.19022(13) 0.0606(9) Uani 1 1 d U A .
H59A H 0.7844 -0.1026 0.1608 0.091 Uiso 1 1 calc R . .
H59B H 0.7591 -0.0645 0.2054 0.091 Uiso 1 1 calc R . .
H59C H 0.8471 -0.1091 0.2102 0.091 Uiso 1 1 calc R . .
C592 C 0.8771(2) 0.0463(2) 0.22833(10) 0.0542(8) Uani 1 1 d U A .
H59D H 0.9206 0.0126 0.2473 0.081 Uiso 1 1 calc R . .
H59E H 0.8307 0.0525 0.2439 0.081 Uiso 1 1 calc R . .
H59F H 0.9001 0.0997 0.2238 0.081 Uiso 1 1 calc R . .
C593 C 0.77675(18) 0.0586(2) 0.15200(11) 0.0506(7) Uani 1 1 d U A .
H59G H 0.7562 0.0327 0.1219 0.076 Uiso 1 1 calc R . .
H59H H 0.7996 0.1121 0.1475 0.076 Uiso 1 1 calc R . .
H59I H 0.7307 0.0646 0.1678 0.076 Uiso 1 1 calc R . .
C681 C 1.3100(3) 0.4111(4) 0.04005(18) 0.087(2) Uani 0.812(9) 1 d PDU A 1
H68A H 1.2940 0.4588 0.0558 0.130 Uiso 0.812(9) 1 calc PR A 1
H68B H 1.3423 0.4284 0.0176 0.130 Uiso 0.812(9) 1 calc PR A 1
H68C H 1.3440 0.3749 0.0628 0.130 Uiso 0.812(9) 1 calc PR A 1
C682 C 1.2576(4) 0.2925(3) -0.0092(2) 0.0783(19) Uani 0.812(9) 1 d PDU A 1
H68D H 1.2075 0.2637 -0.0253 0.117 Uiso 0.812(9) 1 calc PR A 1
H68E H 1.2916 0.2563 0.0137 0.117 Uiso 0.812(9) 1 calc PR A 1
H68F H 1.2902 0.3097 -0.0315 0.117 Uiso 0.812(9) 1 calc PR A 1
C683 C 1.1807(4) 0.4218(4) -0.02197(19) 0.0797(17) Uani 0.812(9) 1 d PDU A 1
H68G H 1.1311 0.3925 -0.0383 0.120 Uiso 0.812(9) 1 calc PR A 1
H68H H 1.2145 0.4375 -0.0440 0.120 Uiso 0.812(9) 1 calc PR A 1
H68I H 1.1637 0.4704 -0.0075 0.120 Uiso 0.812(9) 1 calc PR A 1
C684 C 1.1842(13) 0.354(2) -0.0338(5) 0.113(13) Uani 0.188(9) 1 d PDU A 2
H68J H 1.1364 0.3908 -0.0406 0.169 Uiso 0.188(9) 1 calc PR A 2
H68K H 1.1643 0.2976 -0.0375 0.169 Uiso 0.188(9) 1 calc PR A 2
H68L H 1.2207 0.3645 -0.0552 0.169 Uiso 0.188(9) 1 calc PR A 2
C685 C 1.2628(17) 0.4560(8) 0.0198(11) 0.113(13) Uani 0.188(9) 1 d PDU A 2
H68M H 1.2981 0.4647 0.0506 0.169 Uiso 0.188(9) 1 calc PR A 2
H68N H 1.2145 0.4924 0.0152 0.169 Uiso 0.188(9) 1 calc PR A 2
H68O H 1.2951 0.4673 -0.0036 0.169 Uiso 0.188(9) 1 calc PR A 2
C686 C 1.3102(11) 0.3129(12) 0.0245(7) 0.071(7) Uani 0.188(9) 1 d PDU A 2
H68P H 1.3415 0.3212 0.0563 0.107 Uiso 0.188(9) 1 calc PR A 2
H68Q H 1.3455 0.3271 0.0030 0.107 Uiso 0.188(9) 1 calc PR A 2
H68R H 1.2934 0.2559 0.0202 0.107 Uiso 0.188(9) 1 calc PR A 2
C691 C 1.1156(3) 0.5393(2) 0.12774(17) 0.0793(12) Uani 1 1 d U A .
H69A H 1.1763 0.5336 0.1374 0.119 Uiso 1 1 calc R . .
H69B H 1.0966 0.5819 0.1460 0.119 Uiso 1 1 calc R . .
H69C H 1.1006 0.5539 0.0950 0.119 Uiso 1 1 calc R . .
C692 C 1.0964(2) 0.4405(2) 0.18708(12) 0.0595(8) Uani 1 1 d U A .
H69D H 1.1569 0.4330 0.1969 0.089 Uiso 1 1 calc R . .
H69E H 1.0679 0.3910 0.1935 0.089 Uiso 1 1 calc R . .
H69F H 1.0790 0.4860 0.2040 0.089 Uiso 1 1 calc R . .
C693 C 0.9791(2) 0.4705(2) 0.11972(13) 0.0581(8) Uani 1 1 d U A .
H69G H 0.9646 0.4819 0.0865 0.087 Uiso 1 1 calc R . .
H69H H 0.9619 0.5162 0.1366 0.087 Uiso 1 1 calc R . .
H69I H 0.9502 0.4212 0.1261 0.087 Uiso 1 1 calc R . .
C71 C 1.1739(5) 0.0054(6) -0.0336(2) 0.077(3) Uani 0.695(6) 1 d PDU B 1
H71A H 1.1903 -0.0450 -0.0474 0.092 Uiso 0.695(6) 1 calc PR B 1
H71B H 1.1165 0.0200 -0.0500 0.092 Uiso 0.695(6) 1 calc PR B 1
Cl1 Cl 1.1779(4) -0.0088(2) 0.02456(11) 0.178(2) Uani 0.695(6) 1 d PDU B 1
Cl2 Cl 1.2424(2) 0.0828(2) -0.03835(10) 0.1364(14) Uani 0.695(6) 1 d PDU B 1
C71B C 1.1791(11) 0.022(2) -0.0283(8) 0.121(14) Uiso 0.305(6) 1 d PDU B 2
H71C H 1.1573 0.0770 -0.0376 0.145 Uiso 0.305(6) 1 calc PR B 2
H71D H 1.1635 -0.0122 -0.0562 0.145 Uiso 0.305(6) 1 calc PR B 2
Cl1B Cl 1.1217(4) -0.0128(4) 0.0090(2) 0.118(2) Uiso 0.305(6) 1 d PDU B 2
Cl2B Cl 1.2857(7) 0.0304(7) -0.0174(4) 0.201(4) Uiso 0.305(6) 1 d PDU B 2
C31B C 0.9832(5) 0.2549(5) 0.2661(2) 0.0311(8) Uani 0.2579(19) 1 d PGDU A 2
C32B C 0.9093(4) 0.2846(5) 0.27525(17) 0.0316(7) Uani 0.2579(19) 1 d PGDU A 2
C33B C 0.9054(4) 0.3057(5) 0.3201(2) 0.0380(7) Uani 0.2579(19) 1 d PGDU A 2
H33B H 0.8549 0.3260 0.3263 0.046 Uiso 0.2579(19) 1 calc PR A 2
C34B C 0.9755(5) 0.2971(6) 0.35573(17) 0.0466(11) Uani 0.2579(19) 1 d PGDU A 2
C35B C 1.0494(5) 0.2674(8) 0.3466(3) 0.0476(7) Uani 0.2579(19) 1 d PGDU A 2
H35B H 1.0973 0.2615 0.3710 0.057 Uiso 0.2579(19) 1 calc PR A 2
C36B C 1.0533(4) 0.2463(7) 0.3018(3) 0.0394(6) Uani 0.2579(19) 1 d PGDU A 2
C37B C 0.8345(6) 0.2991(6) 0.2359(3) 0.036(2) Uani 0.2579(19) 1 d PDU A 2
H37C H 0.7836 0.3030 0.2485 0.043 Uiso 0.2579(19) 1 calc PR A 2
H37D H 0.8278 0.2521 0.2146 0.043 Uiso 0.2579(19) 1 calc PR A 2
C41B C 0.7982(5) 0.3327(6) 0.1256(3) 0.0340(9) Uani 0.2579(19) 1 d PGDU A 2
C42B C 0.7846(4) 0.3800(5) 0.1620(2) 0.0328(7) Uani 0.2579(19) 1 d PGDU A 2
C43B C 0.7143(4) 0.4293(5) 0.1560(2) 0.0373(8) Uani 0.2579(19) 1 d PGDU A 2
H43B H 0.7050 0.4616 0.1809 0.045 Uiso 0.2579(19) 1 calc PR A 2
C44B C 0.6577(6) 0.4311(8) 0.1137(3) 0.0450(9) Uani 0.2579(19) 1 d PGDU A 2
C45B C 0.6713(8) 0.3838(10) 0.0774(2) 0.0389(9) Uani 0.2579(19) 1 d PGDU A 2
H45B H 0.6326 0.3850 0.0484 0.047 Uiso 0.2579(19) 1 calc PR A 2
C46B C 0.7416(8) 0.3345(9) 0.0833(2) 0.0372(6) Uani 0.2579(19) 1 d PGDU A 2
C47B C 0.8429(6) 0.3760(6) 0.2088(3) 0.034(2) Uani 0.2579(19) 1 d PDU A 2
H47C H 0.8324 0.4234 0.2272 0.040 Uiso 0.2579(19) 1 calc PR A 2
H47D H 0.9011 0.3800 0.2048 0.040 Uiso 0.2579(19) 1 calc PR A 2
C51B C 0.9503(5) 0.0604(4) 0.1360(3) 0.0289(8) Uani 0.2579(19) 1 d PGDU A 2
C52B C 1.0007(5) 0.0491(3) 0.1045(2) 0.0303(7) Uani 0.2579(19) 1 d PGDU A 2
C53B C 1.0213(5) -0.0289(4) 0.0932(3) 0.0333(7) Uani 0.2579(19) 1 d PGDU A 2
H53B H 1.0557 -0.0366 0.0717 0.040 Uiso 0.2579(19) 1 calc PR A 2
C54B C 0.9915(7) -0.0955(3) 0.1133(4) 0.0378(9) Uani 0.2579(19) 1 d PGDU A 2
C55B C 0.9411(9) -0.0842(4) 0.1448(5) 0.0369(6) Uani 0.2579(19) 1 d PGDU A 2
H55B H 0.9207 -0.1297 0.1585 0.044 Uiso 0.2579(19) 1 calc PR A 2
C56B C 0.9205(7) -0.0062(6) 0.1561(4) 0.0340(5) Uani 0.2579(19) 1 d PGDU A 2
C57B C 1.0320(6) 0.1207(6) 0.0813(3) 0.040(2) Uani 0.2579(19) 1 d PDU A 2
H57C H 0.9884 0.1632 0.0757 0.048 Uiso 0.2579(19) 1 calc PR A 2
H57D H 1.0414 0.1032 0.0510 0.048 Uiso 0.2579(19) 1 calc PR A 2
C61B C 1.0896(6) 0.3069(5) 0.1179(3) 0.0315(9) Uani 0.2579(19) 1 d PGDU A 2
C62B C 1.1270(5) 0.2448(4) 0.0980(3) 0.0323(7) Uani 0.2579(19) 1 d PGDU A 2
C63B C 1.1741(5) 0.2630(5) 0.0657(3) 0.0366(8) Uani 0.2579(19) 1 d PGDU A 2
H63B H 1.1997 0.2206 0.0521 0.044 Uiso 0.2579(19) 1 calc PR A 2
C64B C 1.1837(8) 0.3431(6) 0.0533(4) 0.0418(7) Uani 0.2579(19) 1 d PGDU A 2
C65B C 1.1462(12) 0.4051(4) 0.0732(6) 0.0411(9) Uani 0.2579(19) 1 d PGDU A 2
H65B H 1.1528 0.4599 0.0647 0.049 Uiso 0.2579(19) 1 calc PR A 2
C66B C 1.0992(10) 0.3870(4) 0.1055(5) 0.0390(6) Uani 0.2579(19) 1 d PGDU A 2
C67B C 1.1130(6) 0.1572(5) 0.1096(3) 0.036(2) Uani 0.2579(19) 1 d PDU A 2
H67C H 1.1121 0.1535 0.1428 0.043 Uiso 0.2579(19) 1 calc PR A 2
H67D H 1.1606 0.1244 0.1045 0.043 Uiso 0.2579(19) 1 calc PR 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
Li1 O25 1.915(7) . ?
Li1 O15 1.918(6) . ?
Li1 O20 1.928(6) . ?
Li1 O10 1.932(6) . ?
O10 C11 1.431(4) . ?
O10 C14 1.441(4) . ?
C11 C12 1.505(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.491(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.512(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
O15 C19 1.398(5) . ?
O15 C16 1.467(6) . ?
C16 C17 1.456(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.408(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.466(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
O20 C21 1.431(4) . ?
O20 C24 1.437(4) . ?
C21 C22 1.479(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.481(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.456(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
O25 C29 1.393(6) . ?
O25 C26 1.442(5) . ?
C26 C27 1.486(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.431(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.417(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
Al1 O6 1.7079(19) . ?
Al1 O5 1.7129(19) . ?
Al1 O3 1.7182(19) . ?
Al1 O4 1.721(2) . ?
O3 C31B 1.357(6) . ?
O3 C31 1.367(3) . ?
O4 C41 1.360(3) . ?
O4 C41B 1.388(6) . ?
O5 C51 1.355(3) . ?
O5 C51B 1.379(6) . ?
O6 C61 1.352(3) . ?
O6 C61B 1.390(6) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C32 C37 1.506(4) . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C34 C38 1.568(4) . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 C39 1.576(3) . ?
C37 C47 1.535(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C383 1.463(8) . ?
C38 C382 1.510(7) . ?
C38 C381 1.552(6) . ?
C38 C34B 1.646(6) . ?
C39 C36B 1.529(6) . ?
C39 C391 1.535(4) . ?
C39 C393 1.537(4) . ?
C39 C392 1.539(4) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C42 C47 1.515(4) . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 C48 1.570(4) . ?
C45 C46 1.3900 . ?
C45 H45 0.9500 . ?
C46 C49 1.578(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C483 1.509(4) . ?
C48 C481 1.533(6) . ?
C48 C482 1.537(5) . ?
C48 C44B 1.564(6) . ?
C49 C492 1.530(4) . ?
C49 C491 1.537(4) . ?
C49 C493 1.538(4) . ?
C49 C46B 1.560(6) . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C52 C57 1.515(4) . ?
C53 C54 1.3900 . ?
C53 H53 0.9500 . ?
C54 C55 1.3900 . ?
C54 C58 1.573(3) . ?
C55 C56 1.3900 . ?
C55 H55 0.9500 . ?
C56 C59 1.563(3) . ?
C57 C67 1.540(5) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C581 1.519(5) . ?
C58 C583 1.530(4) . ?
C58 C582 1.534(5) . ?
C58 C54B 1.579(6) . ?
C59 C591 1.530(4) . ?
C59 C592 1.530(4) . ?
C59 C593 1.538(4) . ?
C59 C56B 1.589(6) . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C62 C67 1.514(4) . ?
C63 C64 1.3900 . ?
C63 H63 0.9500 . ?
C64 C65 1.3900 . ?
C64 C68 1.565(3) . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 C69 1.565(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C684 1.513(12) . ?
C68 C681 1.514(5) . ?
C68 C682 1.528(6) . ?
C68 C683 1.531(5) . ?
C68 C686 1.533(11) . ?
C68 C685 1.549(11) . ?
C68 C64B 1.570(6) . ?
C69 C692 1.530(5) . ?
C69 C693 1.532(4) . ?
C69 C691 1.543(4) . ?
C69 C66B 1.581(7) . ?
C381 H38A 0.9800 . ?
C381 H38B 0.9800 . ?
C381 H38C 0.9800 . ?
C382 H38D 0.9800 . ?
C382 H38E 0.9800 . ?
C382 H38F 0.9800 . ?
C383 H38G 0.9800 . ?
C383 H38H 0.9800 . ?
C383 H38I 0.9800 . ?
C391 H39A 0.9800 . ?
C391 H39B 0.9800 . ?
C391 H39C 0.9800 . ?
C392 H39D 0.9800 . ?
C392 H39E 0.9800 . ?
C392 H39F 0.9800 . ?
C393 H39G 0.9800 . ?
C393 H39H 0.9800 . ?
C393 H39I 0.9800 . ?
C481 H48A 0.9800 . ?
C481 H48B 0.9800 . ?
C481 H48C 0.9800 . ?
C482 H48D 0.9800 . ?
C482 H48E 0.9800 . ?
C482 H48F 0.9800 . ?
C483 H48G 0.9800 . ?
C483 H48H 0.9800 . ?
C483 H48I 0.9800 . ?
C491 H49A 0.9800 . ?
C491 H49B 0.9800 . ?
C491 H49C 0.9800 . ?
C492 H49D 0.9800 . ?
C492 H49E 0.9800 . ?
C492 H49F 0.9800 . ?
C493 H49G 0.9800 . ?
C493 H49H 0.9800 . ?
C493 H49I 0.9800 . ?
C581 H58A 0.9800 . ?
C581 H58B 0.9800 . ?
C581 H58C 0.9800 . ?
C582 H58D 0.9800 . ?
C582 H58E 0.9800 . ?
C582 H58F 0.9800 . ?
C583 H58G 0.9800 . ?
C583 H58H 0.9800 . ?
C583 H58I 0.9800 . ?
C591 H59A 0.9800 . ?
C591 H59B 0.9800 . ?
C591 H59C 0.9800 . ?
C592 H59D 0.9800 . ?
C592 H59E 0.9800 . ?
C592 H59F 0.9800 . ?
C593 H59G 0.9800 . ?
C593 H59H 0.9800 . ?
C593 H59I 0.9800 . ?
C681 H68A 0.9800 . ?
C681 H68B 0.9800 . ?
C681 H68C 0.9800 . ?
C682 H68D 0.9800 . ?
C682 H68E 0.9800 . ?
C682 H68F 0.9800 . ?
C683 H68G 0.9800 . ?
C683 H68H 0.9800 . ?
C683 H68I 0.9800 . ?
C684 H68J 0.9800 . ?
C684 H68K 0.9800 . ?
C684 H68L 0.9800 . ?
C685 H68M 0.9800 . ?
C685 H68N 0.9800 . ?
C685 H68O 0.9800 . ?
C686 H68P 0.9800 . ?
C686 H68Q 0.9800 . ?
C686 H68R 0.9800 . ?
C691 H69A 0.9800 . ?
C691 H69B 0.9800 . ?
C691 H69C 0.9800 . ?
C692 H69D 0.9800 . ?
C692 H69E 0.9800 . ?
C692 H69F 0.9800 . ?
C693 H69G 0.9800 . ?
C693 H69H 0.9800 . ?
C693 H69I 0.9800 . ?
C71 Cl2 1.728(8) . ?
C71 Cl1 1.730(6) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71B Cl1B 1.705(14) . ?
C71B Cl2B 1.714(14) . ?
C71B H71C 0.9900 . ?
C71B H71D 0.9900 . ?
C31B C32B 1.3900 . ?
C31B C36B 1.3900 . ?
C32B C33B 1.3900 . ?
C32B C37B 1.517(9) . ?
C33B C34B 1.3900 . ?
C33B H33B 0.9500 . ?
C34B C35B 1.3900 . ?
C35B C36B 1.3900 . ?
C35B H35B 0.9500 . ?
C37B C47B 1.524(11) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C41B C42B 1.3900 . ?
C41B C46B 1.3900 . ?
C42B C43B 1.3900 . ?
C42B C47B 1.508(9) . ?
C43B C44B 1.3900 . ?
C43B H43B 0.9500 . ?
C44B C45B 1.3900 . ?
C45B C46B 1.3900 . ?
C45B H45B 0.9500 . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?
C51B C52B 1.3900 . ?
C51B C56B 1.3900 . ?
C52B C53B 1.3900 . ?
C52B C57B 1.513(9) . ?
C53B C54B 1.3900 . ?
C53B H53B 0.9500 . ?
C54B C55B 1.3900 . ?
C55B C56B 1.3900 . ?
C55B H55B 0.9500 . ?
C57B C67B 1.532(11) . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
C61B C62B 1.3900 . ?
C61B C66B 1.3900 . ?
C62B C63B 1.3900 . ?
C62B C67B 1.515(9) . ?
C63B C64B 1.3900 . ?
C63B H63B 0.9500 . ?
C64B C65B 1.3900 . ?
C65B C66B 1.3900 . ?
C65B H65B 0.9500 . ?
C67B H67C 0.9900 . ?
C67B H67D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O25 Li1 O15 109.2(3) . . ?
O25 Li1 O20 109.8(3) . . ?
O15 Li1 O20 110.2(3) . . ?
O25 Li1 O10 109.6(3) . . ?
O15 Li1 O10 109.0(3) . . ?
O20 Li1 O10 109.0(3) . . ?
C11 O10 C14 108.3(3) . . ?
C11 O10 Li1 125.7(3) . . ?
C14 O10 Li1 124.3(3) . . ?
O10 C11 C12 107.1(3) . . ?
O10 C11 H11A 110.3 . . ?
C12 C11 H11A 110.3 . . ?
O10 C11 H11B 110.3 . . ?
C12 C11 H11B 110.3 . . ?
H11A C11 H11B 108.5 . . ?
C13 C12 C11 103.1(3) . . ?
C13 C12 H12A 111.1 . . ?
C11 C12 H12A 111.1 . . ?
C13 C12 H12B 111.1 . . ?
C11 C12 H12B 111.1 . . ?
H12A C12 H12B 109.1 . . ?
C12 C13 C14 101.6(3) . . ?
C12 C13 H13A 111.5 . . ?
C14 C13 H13A 111.5 . . ?
C12 C13 H13B 111.5 . . ?
C14 C13 H13B 111.5 . . ?
H13A C13 H13B 109.3 . . ?
O10 C14 C13 104.4(3) . . ?
O10 C14 H14A 110.9 . . ?
C13 C14 H14A 110.9 . . ?
O10 C14 H14B 110.9 . . ?
C13 C14 H14B 110.9 . . ?
H14A C14 H14B 108.9 . . ?
C19 O15 C16 108.7(4) . . ?
C19 O15 Li1 129.1(3) . . ?
C16 O15 Li1 121.5(3) . . ?
C17 C16 O15 106.1(5) . . ?
C17 C16 H16A 110.5 . . ?
O15 C16 H16A 110.5 . . ?
C17 C16 H16B 110.5 . . ?
O15 C16 H16B 110.5 . . ?
H16A C16 H16B 108.7 . . ?
C18 C17 C16 104.3(5) . . ?
C18 C17 H17A 110.9 . . ?
C16 C17 H17A 110.9 . . ?
C18 C17 H17B 110.9 . . ?
C16 C17 H17B 110.9 . . ?
H17A C17 H17B 108.9 . . ?
C17 C18 C19 108.7(5) . . ?
C17 C18 H18A 109.9 . . ?
C19 C18 H18A 109.9 . . ?
C17 C18 H18B 109.9 . . ?
C19 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
O15 C19 C18 105.5(4) . . ?
O15 C19 H19A 110.6 . . ?
C18 C19 H19A 110.6 . . ?
O15 C19 H19B 110.6 . . ?
C18 C19 H19B 110.6 . . ?
H19A C19 H19B 108.8 . . ?
C21 O20 C24 108.7(3) . . ?
C21 O20 Li1 122.1(3) . . ?
C24 O20 Li1 129.0(3) . . ?
O20 C21 C22 107.1(3) . . ?
O20 C21 H21A 110.3 . . ?
C22 C21 H21A 110.3 . . ?
O20 C21 H21B 110.3 . . ?
C22 C21 H21B 110.3 . . ?
H21A C21 H21B 108.5 . . ?
C21 C22 C23 105.5(3) . . ?
C21 C22 H22A 110.6 . . ?
C23 C22 H22A 110.6 . . ?
C21 C22 H22B 110.6 . . ?
C23 C22 H22B 110.6 . . ?
H22A C22 H22B 108.8 . . ?
C24 C23 C22 104.9(4) . . ?
C24 C23 H23A 110.8 . . ?
C22 C23 H23A 110.8 . . ?
C24 C23 H23B 110.8 . . ?
C22 C23 H23B 110.8 . . ?
H23A C23 H23B 108.8 . . ?
O20 C24 C23 107.5(3) . . ?
O20 C24 H24A 110.2 . . ?
C23 C24 H24A 110.2 . . ?
O20 C24 H24B 110.2 . . ?
C23 C24 H24B 110.2 . . ?
H24A C24 H24B 108.5 . . ?
C29 O25 C26 107.3(4) . . ?
C29 O25 Li1 123.0(3) . . ?
C26 O25 Li1 129.5(3) . . ?
O25 C26 C27 106.2(4) . . ?
O25 C26 H26A 110.5 . . ?
C27 C26 H26A 110.5 . . ?
O25 C26 H26B 110.5 . . ?
C27 C26 H26B 110.5 . . ?
H26A C26 H26B 108.7 . . ?
C28 C27 C26 106.8(5) . . ?
C28 C27 H27A 110.4 . . ?
C26 C27 H27A 110.4 . . ?
C28 C27 H27B 110.4 . . ?
C26 C27 H27B 110.4 . . ?
H27A C27 H27B 108.6 . . ?
C29 C28 C27 106.7(5) . . ?
C29 C28 H28A 110.4 . . ?
C27 C28 H28A 110.4 . . ?
C29 C28 H28B 110.4 . . ?
C27 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
O25 C29 C28 111.4(5) . . ?
O25 C29 H29A 109.3 . . ?
C28 C29 H29A 109.3 . . ?
O25 C29 H29B 109.3 . . ?
C28 C29 H29B 109.3 . . ?
H29A C29 H29B 108.0 . . ?
O6 Al1 O5 119.47(9) . . ?
O6 Al1 O3 103.13(11) . . ?
O5 Al1 O3 104.79(11) . . ?
O6 Al1 O4 107.74(11) . . ?
O5 Al1 O4 102.45(11) . . ?
O3 Al1 O4 120.30(9) . . ?
C31B O3 C31 19.7(4) . . ?
C31B O3 Al1 155.6(4) . . ?
C31 O3 Al1 160.48(17) . . ?
C41 O4 C41B 16.3(6) . . ?
C41 O4 Al1 158.00(18) . . ?
C41B O4 Al1 148.5(5) . . ?
C51 O5 C51B 18.3(5) . . ?
C51 O5 Al1 159.54(18) . . ?
C51B O5 Al1 157.7(4) . . ?
C61 O6 C61B 16.2(6) . . ?
C61 O6 Al1 157.71(19) . . ?
C61B O6 Al1 161.2(4) . . ?
O3 C31 C32 119.82(19) . . ?
O3 C31 C36 119.85(19) . . ?
C32 C31 C36 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 C37 119.70(19) . . ?
C33 C32 C37 120.29(19) . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.0 . . ?
C33 C34 C38 121.2(2) . . ?
C35 C34 C38 118.5(2) . . ?
C34 C35 C36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 C39 118.3(2) . . ?
C31 C36 C39 121.0(2) . . ?
C32 C37 C47 112.5(3) . . ?
C32 C37 H37A 109.1 . . ?
C47 C37 H37A 109.1 . . ?
C32 C37 H37B 109.1 . . ?
C47 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C383 C38 C382 115.5(5) . . ?
C383 C38 C381 107.3(4) . . ?
C382 C38 C381 102.2(4) . . ?
C383 C38 C34 113.0(4) . . ?
C382 C38 C34 110.5(3) . . ?
C381 C38 C34 107.4(3) . . ?
C383 C38 C34B 94.7(5) . . ?
C382 C38 C34B 117.7(4) . . ?
C381 C38 C34B 119.7(4) . . ?
C34 C38 C34B 18.9(4) . . ?
C36B C39 C391 109.9(5) . . ?
C36B C39 C393 111.6(4) . . ?
C391 C39 C393 107.5(3) . . ?
C36B C39 C392 111.0(5) . . ?
C391 C39 C392 109.5(3) . . ?
C393 C39 C392 107.3(3) . . ?
C36B C39 C36 0.3(5) . . ?
C391 C39 C36 109.9(3) . . ?
C393 C39 C36 111.8(3) . . ?
C392 C39 C36 110.7(3) . . ?
O4 C41 C42 118.8(2) . . ?
O4 C41 C46 120.8(2) . . ?
C42 C41 C46 120.0 . . ?
C41 C42 C43 120.0 . . ?
C41 C42 C47 120.1(2) . . ?
C43 C42 C47 119.8(2) . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 C48 121.0(2) . . ?
C43 C44 C48 118.8(2) . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 C49 118.6(2) . . ?
C41 C46 C49 120.8(2) . . ?
C42 C47 C37 110.9(3) . . ?
C42 C47 H47A 109.5 . . ?
C37 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
C37 C47 H47B 109.5 . . ?
H47A C47 H47B 108.0 . . ?
C483 C48 C481 109.7(4) . . ?
C483 C48 C482 108.5(3) . . ?
C481 C48 C482 105.9(3) . . ?
C483 C48 C44B 111.5(4) . . ?
C481 C48 C44B 106.1(5) . . ?
C482 C48 C44B 114.9(6) . . ?
C483 C48 C44 113.2(3) . . ?
C481 C48 C44 111.7(3) . . ?
C482 C48 C44 107.4(3) . . ?
C44B C48 C44 7.9(7) . . ?
C492 C49 C491 109.0(3) . . ?
C492 C49 C493 107.4(3) . . ?
C491 C49 C493 107.2(3) . . ?
C492 C49 C46B 108.4(6) . . ?
C491 C49 C46B 113.2(6) . . ?
C493 C49 C46B 111.5(4) . . ?
C492 C49 C46 111.6(3) . . ?
C491 C49 C46 109.3(3) . . ?
C493 C49 C46 112.2(3) . . ?
C46B C49 C46 4.2(8) . . ?
O5 C51 C52 118.95(19) . . ?
O5 C51 C56 120.66(19) . . ?
C52 C51 C56 120.0 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 C57 119.82(19) . . ?
C53 C52 C57 120.18(19) . . ?
C52 C53 C54 120.0 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C55 120.0 . . ?
C53 C54 C58 118.6(2) . . ?
C55 C54 C58 121.1(2) . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 C59 119.2(2) . . ?
C51 C56 C59 120.7(2) . . ?
C52 C57 C67 112.4(3) . . ?
C52 C57 H57A 109.1 . . ?
C67 C57 H57A 109.1 . . ?
C52 C57 H57B 109.1 . . ?
C67 C57 H57B 109.1 . . ?
H57A C57 H57B 107.9 . . ?
C581 C58 C583 108.8(3) . . ?
C581 C58 C582 109.0(3) . . ?
C583 C58 C582 107.3(3) . . ?
C581 C58 C54 107.9(3) . . ?
C583 C58 C54 111.8(3) . . ?
C582 C58 C54 112.0(3) . . ?
C581 C58 C54B 117.4(5) . . ?
C583 C58 C54B 112.8(4) . . ?
C582 C58 C54B 100.8(5) . . ?
C54 C58 C54B 12.1(6) . . ?
C591 C59 C592 107.2(2) . . ?
C591 C59 C593 107.4(2) . . ?
C592 C59 C593 109.2(2) . . ?
C591 C59 C56 111.8(2) . . ?
C592 C59 C56 110.9(3) . . ?
C593 C59 C56 110.3(3) . . ?
C591 C59 C56B 112.4(4) . . ?
C592 C59 C56B 109.9(5) . . ?
C593 C59 C56B 110.5(5) . . ?
C56 C59 C56B 0.9(6) . . ?
O6 C61 C62 119.0(2) . . ?
O6 C61 C66 120.7(2) . . ?
C62 C61 C66 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 C67 120.3(2) . . ?
C61 C62 C67 119.6(2) . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 C68 118.7(2) . . ?
C63 C64 C68 121.2(2) . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 C69 119.1(2) . . ?
C61 C66 C69 120.6(2) . . ?
C62 C67 C57 112.9(3) . . ?
C62 C67 H67A 109.0 . . ?
C57 C67 H67A 109.0 . . ?
C62 C67 H67B 109.0 . . ?
C57 C67 H67B 109.0 . . ?
H67A C67 H67B 107.8 . . ?
C684 C68 C681 138.1(10) . . ?
C684 C68 C682 64.4(12) . . ?
C681 C68 C682 109.2(4) . . ?
C684 C68 C683 45.6(12) . . ?
C681 C68 C683 109.9(4) . . ?
C682 C68 C683 107.3(4) . . ?
C684 C68 C686 109.2(9) . . ?
C681 C68 C686 67.1(9) . . ?
C682 C68 C686 46.8(9) . . ?
C683 C68 C686 141.3(7) . . ?
C684 C68 C685 108.1(9) . . ?
C681 C68 C685 43.8(11) . . ?
C682 C68 C685 133.3(8) . . ?
C683 C68 C685 67.6(12) . . ?
C686 C68 C685 107.1(9) . . ?
C684 C68 C64 109.1(9) . . ?
C681 C68 C64 111.1(3) . . ?
C682 C68 C64 112.5(3) . . ?
C683 C68 C64 106.8(3) . . ?
C686 C68 C64 110.1(7) . . ?
C685 C68 C64 113.2(9) . . ?
C684 C68 C64B 114.6(11) . . ?
C681 C68 C64B 106.1(6) . . ?
C682 C68 C64B 112.0(4) . . ?
C683 C68 C64B 112.3(6) . . ?
C686 C68 C64B 105.2(8) . . ?
C685 C68 C64B 112.4(10) . . ?
C64 C68 C64B 6.0(7) . . ?
C692 C69 C693 109.6(3) . . ?
C692 C69 C691 107.0(3) . . ?
C693 C69 C691 107.3(3) . . ?
C692 C69 C66 110.7(3) . . ?
C693 C69 C66 110.3(3) . . ?
C691 C69 C66 111.8(3) . . ?
C692 C69 C66B 112.5(6) . . ?
C693 C69 C66B 107.8(7) . . ?
C691 C69 C66B 112.4(4) . . ?
C66 C69 C66B 2.5(9) . . ?
C38 C381 H38A 109.5 . . ?
C38 C381 H38B 109.5 . . ?
H38A C381 H38B 109.5 . . ?
C38 C381 H38C 109.5 . . ?
H38A C381 H38C 109.5 . . ?
H38B C381 H38C 109.5 . . ?
C38 C382 H38D 109.5 . . ?
C38 C382 H38E 109.5 . . ?
H38D C382 H38E 109.5 . . ?
C38 C382 H38F 109.5 . . ?
H38D C382 H38F 109.5 . . ?
H38E C382 H38F 109.5 . . ?
C38 C383 H38G 109.5 . . ?
C38 C383 H38H 109.5 . . ?
H38G C383 H38H 109.5 . . ?
C38 C383 H38I 109.5 . . ?
H38G C383 H38I 109.5 . . ?
H38H C383 H38I 109.5 . . ?
C39 C391 H39A 109.5 . . ?
C39 C391 H39B 109.5 . . ?
H39A C391 H39B 109.5 . . ?
C39 C391 H39C 109.5 . . ?
H39A C391 H39C 109.5 . . ?
H39B C391 H39C 109.5 . . ?
C39 C392 H39D 109.5 . . ?
C39 C392 H39E 109.5 . . ?
H39D C392 H39E 109.5 . . ?
C39 C392 H39F 109.5 . . ?
H39D C392 H39F 109.5 . . ?
H39E C392 H39F 109.5 . . ?
C39 C393 H39G 109.5 . . ?
C39 C393 H39H 109.5 . . ?
H39G C393 H39H 109.5 . . ?
C39 C393 H39I 109.5 . . ?
H39G C393 H39I 109.5 . . ?
H39H C393 H39I 109.5 . . ?
C48 C481 H48A 109.5 . . ?
C48 C481 H48B 109.5 . . ?
H48A C481 H48B 109.5 . . ?
C48 C481 H48C 109.5 . . ?
H48A C481 H48C 109.5 . . ?
H48B C481 H48C 109.5 . . ?
C48 C482 H48D 109.5 . . ?
C48 C482 H48E 109.5 . . ?
H48D C482 H48E 109.5 . . ?
C48 C482 H48F 109.5 . . ?
H48D C482 H48F 109.5 . . ?
H48E C482 H48F 109.5 . . ?
C48 C483 H48G 109.5 . . ?
C48 C483 H48H 109.5 . . ?
H48G C483 H48H 109.5 . . ?
C48 C483 H48I 109.5 . . ?
H48G C483 H48I 109.5 . . ?
H48H C483 H48I 109.5 . . ?
C49 C491 H49A 109.5 . . ?
C49 C491 H49B 109.5 . . ?
H49A C491 H49B 109.5 . . ?
C49 C491 H49C 109.5 . . ?
H49A C491 H49C 109.5 . . ?
H49B C491 H49C 109.5 . . ?
C49 C492 H49D 109.5 . . ?
C49 C492 H49E 109.5 . . ?
H49D C492 H49E 109.5 . . ?
C49 C492 H49F 109.5 . . ?
H49D C492 H49F 109.5 . . ?
H49E C492 H49F 109.5 . . ?
C49 C493 H49G 109.5 . . ?
C49 C493 H49H 109.5 . . ?
H49G C493 H49H 109.5 . . ?
C49 C493 H49I 109.5 . . ?
H49G C493 H49I 109.5 . . ?
H49H C493 H49I 109.5 . . ?
C58 C581 H58A 109.5 . . ?
C58 C581 H58B 109.5 . . ?
H58A C581 H58B 109.5 . . ?
C58 C581 H58C 109.5 . . ?
H58A C581 H58C 109.5 . . ?
H58B C581 H58C 109.5 . . ?
C58 C582 H58D 109.5 . . ?
C58 C582 H58E 109.5 . . ?
H58D C582 H58E 109.5 . . ?
C58 C582 H58F 109.5 . . ?
H58D C582 H58F 109.5 . . ?
H58E C582 H58F 109.5 . . ?
C58 C583 H58G 109.5 . . ?
C58 C583 H58H 109.5 . . ?
H58G C583 H58H 109.5 . . ?
C58 C583 H58I 109.5 . . ?
H58G C583 H58I 109.5 . . ?
H58H C583 H58I 109.5 . . ?
C59 C591 H59A 109.5 . . ?
C59 C591 H59B 109.5 . . ?
H59A C591 H59B 109.5 . . ?
C59 C591 H59C 109.5 . . ?
H59A C591 H59C 109.5 . . ?
H59B C591 H59C 109.5 . . ?
C59 C592 H59D 109.5 . . ?
C59 C592 H59E 109.5 . . ?
H59D C592 H59E 109.5 . . ?
C59 C592 H59F 109.5 . . ?
H59D C592 H59F 109.5 . . ?
H59E C592 H59F 109.5 . . ?
C59 C593 H59G 109.5 . . ?
C59 C593 H59H 109.5 . . ?
H59G C593 H59H 109.5 . . ?
C59 C593 H59I 109.5 . . ?
H59G C593 H59I 109.5 . . ?
H59H C593 H59I 109.5 . . ?
C68 C681 H68A 109.5 . . ?
C68 C681 H68B 109.5 . . ?
H68A C681 H68B 109.5 . . ?
C68 C681 H68C 109.5 . . ?
H68A C681 H68C 109.5 . . ?
H68B C681 H68C 109.5 . . ?
C68 C682 H68D 109.5 . . ?
C68 C682 H68E 109.5 . . ?
H68D C682 H68E 109.5 . . ?
C68 C682 H68F 109.5 . . ?
H68D C682 H68F 109.5 . . ?
H68E C682 H68F 109.5 . . ?
C68 C683 H68G 109.5 . . ?
C68 C683 H68H 109.5 . . ?
H68G C683 H68H 109.5 . . ?
C68 C683 H68I 109.5 . . ?
H68G C683 H68I 109.5 . . ?
H68H C683 H68I 109.5 . . ?
C68 C684 H68J 109.5 . . ?
C68 C684 H68K 109.5 . . ?
H68J C684 H68K 109.5 . . ?
C68 C684 H68L 109.5 . . ?
H68J C684 H68L 109.5 . . ?
H68K C684 H68L 109.5 . . ?
C68 C685 H68M 109.5 . . ?
C68 C685 H68N 109.5 . . ?
H68M C685 H68N 109.5 . . ?
C68 C685 H68O 109.5 . . ?
H68M C685 H68O 109.5 . . ?
H68N C685 H68O 109.5 . . ?
C68 C686 H68P 109.5 . . ?
C68 C686 H68Q 109.5 . . ?
H68P C686 H68Q 109.5 . . ?
C68 C686 H68R 109.5 . . ?
H68P C686 H68R 109.5 . . ?
H68Q C686 H68R 109.5 . . ?
C69 C691 H69A 109.5 . . ?
C69 C691 H69B 109.5 . . ?
H69A C691 H69B 109.5 . . ?
C69 C691 H69C 109.5 . . ?
H69A C691 H69C 109.5 . . ?
H69B C691 H69C 109.5 . . ?
C69 C692 H69D 109.5 . . ?
C69 C692 H69E 109.5 . . ?
H69D C692 H69E 109.5 . . ?
C69 C692 H69F 109.5 . . ?
H69D C692 H69F 109.5 . . ?
H69E C692 H69F 109.5 . . ?
C69 C693 H69G 109.5 . . ?
C69 C693 H69H 109.5 . . ?
H69G C693 H69H 109.5 . . ?
C69 C693 H69I 109.5 . . ?
H69G C693 H69I 109.5 . . ?
H69H C693 H69I 109.5 . . ?
Cl2 C71 Cl1 107.3(5) . . ?
Cl2 C71 H71A 110.3 . . ?
Cl1 C71 H71A 110.2 . . ?
Cl2 C71 H71B 110.2 . . ?
Cl1 C71 H71B 110.3 . . ?
H71A C71 H71B 108.5 . . ?
Cl1B C71B Cl2B 126.3(15) . . ?
Cl1B C71B H71C 105.8 . . ?
Cl2B C71B H71C 105.8 . . ?
Cl1B C71B H71D 105.7 . . ?
Cl2B C71B H71D 105.7 . . ?
H71C C71B H71D 106.2 . . ?
O3 C31B C32B 117.0(5) . . ?
O3 C31B C36B 121.3(5) . . ?
C32B C31B C36B 120.0 . . ?
C33B C32B C31B 120.0 . . ?
C33B C32B C37B 120.0(5) . . ?
C31B C32B C37B 119.9(5) . . ?
C34B C33B C32B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C35B C34B C33B 120.0 . . ?
C35B C34B C38 115.2(5) . . ?
C33B C34B C38 122.9(5) . . ?
C34B C35B C36B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C35B C36B C31B 120.0 . . ?
C35B C36B C39 119.6(5) . . ?
C31B C36B C39 118.8(6) . . ?
C32B C37B C47B 112.7(8) . . ?
C32B C37B H37C 109.1 . . ?
C47B C37B H37C 109.1 . . ?
C32B C37B H37D 109.1 . . ?
C47B C37B H37D 109.1 . . ?
H37C C37B H37D 107.8 . . ?
C42B C41B C46B 120.0 . . ?
C42B C41B O4 118.1(5) . . ?
C46B C41B O4 119.9(6) . . ?
C43B C42B C41B 120.0 . . ?
C43B C42B C47B 119.0(6) . . ?
C41B C42B C47B 120.9(6) . . ?
C42B C43B C44B 120.0 . . ?
C42B C43B H43B 120.0 . . ?
C44B C43B H43B 120.0 . . ?
C43B C44B C45B 120.0 . . ?
C43B C44B C48 117.5(6) . . ?
C45B C44B C48 122.4(6) . . ?
C46B C45B C44B 120.0 . . ?
C46B C45B H45B 120.0 . . ?
C44B C45B H45B 120.0 . . ?
C45B C46B C41B 120.0 . . ?
C45B C46B C49 119.5(6) . . ?
C41B C46B C49 118.6(6) . . ?
C42B C47B C37B 114.2(8) . . ?
C42B C47B H47C 108.7 . . ?
C37B C47B H47C 108.7 . . ?
C42B C47B H47D 108.7 . . ?
C37B C47B H47D 108.7 . . ?
H47C C47B H47D 107.6 . . ?
O5 C51B C52B 120.5(5) . . ?
O5 C51B C56B 117.4(5) . . ?
C52B C51B C56B 120.0 . . ?
C51B C52B C53B 120.0 . . ?
C51B C52B C57B 120.9(6) . . ?
C53B C52B C57B 119.1(6) . . ?
C54B C53B C52B 120.0 . . ?
C54B C53B H53B 120.0 . . ?
C52B C53B H53B 120.0 . . ?
C55B C54B C53B 120.0 . . ?
C55B C54B C58 119.6(5) . . ?
C53B C54B C58 120.1(5) . . ?
C54B C55B C56B 120.0 . . ?
C54B C55B H55B 120.0 . . ?
C56B C55B H55B 120.0 . . ?
C55B C56B C51B 120.0 . . ?
C55B C56B C59 118.9(6) . . ?
C51B C56B C59 119.2(6) . . ?
C52B C57B C67B 113.4(8) . . ?
C52B C57B H57C 108.9 . . ?
C67B C57B H57C 108.9 . . ?
C52B C57B H57D 108.9 . . ?
C67B C57B H57D 108.9 . . ?
H57C C57B H57D 107.7 . . ?
C62B C61B C66B 120.0 . . ?
C62B C61B O6 120.5(6) . . ?
C66B C61B O6 117.0(6) . . ?
C63B C62B C61B 120.0 . . ?
C63B C62B C67B 119.8(6) . . ?
C61B C62B C67B 120.1(6) . . ?
C62B C63B C64B 120.0 . . ?
C62B C63B H63B 120.0 . . ?
C64B C63B H63B 120.0 . . ?
C65B C64B C63B 120.0 . . ?
C65B C64B C68 117.7(6) . . ?
C63B C64B C68 122.3(6) . . ?
C64B C65B C66B 120.0 . . ?
C64B C65B H65B 120.0 . . ?
C66B C65B H65B 120.0 . . ?
C65B C66B C61B 120.0 . . ?
C65B C66B C69 118.8(6) . . ?
C61B C66B C69 119.9(6) . . ?
C62B C67B C57B 114.0(8) . . ?
C62B C67B H67C 108.7 . . ?
C57B C67B H67C 108.7 . . ?
C62B C67B H67D 108.7 . . ?
C57B C67B H67D 108.7 . . ?
H67C C67B H67D 107.6 . . ?

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
O25 Li1 O10 C11 1.8(5) . . . . ?
O15 Li1 O10 C11 -117.7(4) . . . . ?
O20 Li1 O10 C11 122.0(4) . . . . ?
O25 Li1 O10 C14 164.8(3) . . . . ?
O15 Li1 O10 C14 45.3(5) . . . . ?
O20 Li1 O10 C14 -75.0(4) . . . . ?
C14 O10 C11 C12 -1.2(4) . . . . ?
Li1 O10 C11 C12 164.1(3) . . . . ?
O10 C11 C12 C13 -22.9(4) . . . . ?
C11 C12 C13 C14 36.6(4) . . . . ?
C11 O10 C14 C13 24.6(4) . . . . ?
Li1 O10 C14 C13 -140.9(3) . . . . ?
C12 C13 C14 O10 -38.1(4) . . . . ?
O25 Li1 O15 C19 87.3(6) . . . . ?
O20 Li1 O15 C19 -33.4(6) . . . . ?
O10 Li1 O15 C19 -153.0(5) . . . . ?
O25 Li1 O15 C16 -81.2(5) . . . . ?
O20 Li1 O15 C16 158.1(5) . . . . ?
O10 Li1 O15 C16 38.4(6) . . . . ?
C19 O15 C16 C17 12.0(8) . . . . ?
Li1 O15 C16 C17 -177.4(5) . . . . ?
O15 C16 C17 C18 -23.3(9) . . . . ?
C16 C17 C18 C19 26.3(10) . . . . ?
C16 O15 C19 C18 3.9(8) . . . . ?
Li1 O15 C19 C18 -165.8(6) . . . . ?
C17 C18 C19 O15 -19.2(10) . . . . ?
O25 Li1 O20 C21 101.8(4) . . . . ?
O15 Li1 O20 C21 -137.9(3) . . . . ?
O10 Li1 O20 C21 -18.3(5) . . . . ?
O25 Li1 O20 C24 -73.2(5) . . . . ?
O15 Li1 O20 C24 47.2(5) . . . . ?
O10 Li1 O20 C24 166.8(4) . . . . ?
C24 O20 C21 C22 -2.3(5) . . . . ?
Li1 O20 C21 C22 -178.1(4) . . . . ?
O20 C21 C22 C23 16.9(5) . . . . ?
C21 C22 C23 C24 -24.7(6) . . . . ?
C21 O20 C24 C23 -13.6(5) . . . . ?
Li1 O20 C24 C23 161.9(4) . . . . ?
C22 C23 C24 O20 23.7(6) . . . . ?
O15 Li1 O25 C29 -130.8(5) . . . . ?
O20 Li1 O25 C29 -9.8(6) . . . . ?
O10 Li1 O25 C29 109.9(6) . . . . ?
O15 Li1 O25 C26 43.1(6) . . . . ?
O20 Li1 O25 C26 164.1(4) . . . . ?
O10 Li1 O25 C26 -76.2(5) . . . . ?
C29 O25 C26 C27 9.2(7) . . . . ?
Li1 O25 C26 C27 -165.5(4) . . . . ?
O25 C26 C27 C28 -12.9(7) . . . . ?
C26 C27 C28 C29 11.6(8) . . . . ?
C26 O25 C29 C28 -2.1(8) . . . . ?
Li1 O25 C29 C28 173.0(5) . . . . ?
C27 C28 C29 O25 -6.2(9) . . . . ?
O6 Al1 O3 C31B 161.9(9) . . . . ?
O5 Al1 O3 C31B -72.4(9) . . . . ?
O4 Al1 O3 C31B 42.0(9) . . . . ?
O6 Al1 O3 C31 108.9(6) . . . . ?
O5 Al1 O3 C31 -125.4(6) . . . . ?
O4 Al1 O3 C31 -11.0(6) . . . . ?
O6 Al1 O4 C41 -92.9(6) . . . . ?
O5 Al1 O4 C41 140.3(6) . . . . ?
O3 Al1 O4 C41 24.7(6) . . . . ?
O6 Al1 O4 C41B -62.7(8) . . . . ?
O5 Al1 O4 C41B 170.5(8) . . . . ?
O3 Al1 O4 C41B 54.9(8) . . . . ?
O6 Al1 O5 C51 21.4(6) . . . . ?
O3 Al1 O5 C51 -93.4(6) . . . . ?
O4 Al1 O5 C51 140.2(6) . . . . ?
O6 Al1 O5 C51B -30.1(11) . . . . ?
O3 Al1 O5 C51B -144.9(11) . . . . ?
O4 Al1 O5 C51B 88.8(11) . . . . ?
O5 Al1 O6 C61 39.4(6) . . . . ?
O3 Al1 O6 C61 155.0(6) . . . . ?
O4 Al1 O6 C61 -76.8(6) . . . . ?
O5 Al1 O6 C61B -6.8(16) . . . . ?
O3 Al1 O6 C61B 108.8(15) . . . . ?
O4 Al1 O6 C61B -123.0(15) . . . . ?
C31B O3 C31 C32 -105.7(11) . . . . ?
Al1 O3 C31 C32 -3.6(7) . . . . ?
C31B O3 C31 C36 67.6(11) . . . . ?
Al1 O3 C31 C36 169.7(5) . . . . ?
O3 C31 C32 C33 173.3(2) . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
O3 C31 C32 C37 -7.7(3) . . . . ?
C36 C31 C32 C37 178.9(3) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C37 C32 C33 C34 -178.9(3) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C32 C33 C34 C38 -173.1(3) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C38 C34 C35 C36 173.3(3) . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C34 C35 C36 C39 170.4(3) . . . . ?
O3 C31 C36 C35 -173.3(2) . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
O3 C31 C36 C39 16.6(3) . . . . ?
C32 C31 C36 C39 -170.1(3) . . . . ?
C31 C32 C37 C47 81.1(3) . . . . ?
C33 C32 C37 C47 -99.9(3) . . . . ?
C33 C34 C38 C383 113.6(5) . . . . ?
C35 C34 C38 C383 -59.6(5) . . . . ?
C33 C34 C38 C382 -17.6(6) . . . . ?
C35 C34 C38 C382 169.2(4) . . . . ?
C33 C34 C38 C381 -128.3(3) . . . . ?
C35 C34 C38 C381 58.5(4) . . . . ?
C33 C34 C38 C34B 98.4(11) . . . . ?
C35 C34 C38 C34B -74.8(10) . . . . ?
C35 C36 C39 C36B -23(100) . . . . ?
C31 C36 C39 C36B 147(100) . . . . ?
C35 C36 C39 C391 -117.8(2) . . . . ?
C31 C36 C39 C391 52.5(4) . . . . ?
C35 C36 C39 C393 1.5(3) . . . . ?
C31 C36 C39 C393 171.7(3) . . . . ?
C35 C36 C39 C392 121.1(2) . . . . ?
C31 C36 C39 C392 -68.6(3) . . . . ?
C41B O4 C41 C42 -101.9(15) . . . . ?
Al1 O4 C41 C42 -32.6(7) . . . . ?
C41B O4 C41 C46 70.6(14) . . . . ?
Al1 O4 C41 C46 139.9(5) . . . . ?
O4 C41 C42 C43 172.6(3) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
O4 C41 C42 C47 -5.1(3) . . . . ?
C46 C41 C42 C47 -177.6(3) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C47 C42 C43 C44 177.6(3) . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C42 C43 C44 C48 -175.5(3) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C48 C44 C45 C46 175.4(3) . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
C44 C45 C46 C49 171.3(4) . . . . ?
O4 C41 C46 C45 -172.4(3) . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
O4 C41 C46 C49 16.5(4) . . . . ?
C42 C41 C46 C49 -171.1(4) . . . . ?
C41 C42 C47 C37 85.2(3) . . . . ?
C43 C42 C47 C37 -92.5(3) . . . . ?
C32 C37 C47 C42 -161.2(2) . . . . ?
C45 C44 C48 C483 9.1(4) . . . . ?
C43 C44 C48 C483 -175.4(3) . . . . ?
C45 C44 C48 C481 -115.3(3) . . . . ?
C43 C44 C48 C481 60.2(4) . . . . ?
C45 C44 C48 C482 128.9(3) . . . . ?
C43 C44 C48 C482 -55.6(4) . . . . ?
C45 C44 C48 C44B -70(3) . . . . ?
C43 C44 C48 C44B 105(3) . . . . ?
C45 C46 C49 C492 -122.9(2) . . . . ?
C41 C46 C49 C492 48.3(4) . . . . ?
C45 C46 C49 C491 116.5(2) . . . . ?
C41 C46 C49 C491 -72.3(4) . . . . ?
C45 C46 C49 C493 -2.3(4) . . . . ?
C41 C46 C49 C493 168.9(3) . . . . ?
C45 C46 C49 C46B -84(7) . . . . ?
C41 C46 C49 C46B 87(7) . . . . ?
C51B O5 C51 C52 93.2(12) . . . . ?
Al1 O5 C51 C52 -15.7(7) . . . . ?
C51B O5 C51 C56 -79.6(12) . . . . ?
Al1 O5 C51 C56 171.6(5) . . . . ?
O5 C51 C52 C53 -172.8(2) . . . . ?
C56 C51 C52 C53 0.0 . . . . ?
O5 C51 C52 C57 7.2(3) . . . . ?
C56 C51 C52 C57 180.0(3) . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C57 C52 C53 C54 -180.0(3) . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C52 C53 C54 C58 173.9(3) . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C58 C54 C55 C56 -173.7(3) . . . . ?
C54 C55 C56 C51 0.0 . . . . ?
C54 C55 C56 C59 -175.6(4) . . . . ?
O5 C51 C56 C55 172.7(2) . . . . ?
C52 C51 C56 C55 0.0 . . . . ?
O5 C51 C56 C59 -11.8(4) . . . . ?
C52 C51 C56 C59 175.5(4) . . . . ?
C51 C52 C57 C67 -77.4(3) . . . . ?
C53 C52 C57 C67 102.6(3) . . . . ?
C53 C54 C58 C581 52.6(4) . . . . ?
C55 C54 C58 C581 -133.6(3) . . . . ?
C53 C54 C58 C583 172.2(3) . . . . ?
C55 C54 C58 C583 -14.0(3) . . . . ?
C53 C54 C58 C582 -67.3(4) . . . . ?
C55 C54 C58 C582 106.5(3) . . . . ?
C53 C54 C58 C54B -90.8(18) . . . . ?
C55 C54 C58 C54B 83.0(18) . . . . ?
C55 C56 C59 C591 2.2(3) . . . . ?
C51 C56 C59 C591 -173.3(3) . . . . ?
C55 C56 C59 C592 121.8(2) . . . . ?
C51 C56 C59 C592 -53.7(4) . . . . ?
C55 C56 C59 C593 -117.2(2) . . . . ?
C51 C56 C59 C593 67.3(4) . . . . ?
C55 C56 C59 C56B 136(37) . . . . ?
C51 C56 C59 C56B -39(37) . . . . ?
C61B O6 C61 C62 94.2(15) . . . . ?
Al1 O6 C61 C62 -29.2(7) . . . . ?
C61B O6 C61 C66 -79.9(15) . . . . ?
Al1 O6 C61 C66 156.7(5) . . . . ?
O6 C61 C62 C63 -174.1(3) . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
O6 C61 C62 C67 8.5(4) . . . . ?
C66 C61 C62 C67 -177.4(3) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C67 C62 C63 C64 177.4(3) . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C62 C63 C64 C68 -178.0(3) . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C68 C64 C65 C66 178.0(3) . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C64 C65 C66 C69 -173.4(4) . . . . ?
O6 C61 C66 C65 174.0(3) . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
O6 C61 C66 C69 -12.7(4) . . . . ?
C62 C61 C66 C69 173.3(4) . . . . ?
C63 C62 C67 C57 105.6(3) . . . . ?
C61 C62 C67 C57 -77.0(3) . . . . ?
C52 C57 C67 C62 162.3(2) . . . . ?
C65 C64 C68 C684 -118.1(13) . . . . ?
C63 C64 C68 C684 59.9(14) . . . . ?
C65 C64 C68 C681 49.7(4) . . . . ?
C63 C64 C68 C681 -132.3(4) . . . . ?
C65 C64 C68 C682 172.5(3) . . . . ?
C63 C64 C68 C682 -9.5(5) . . . . ?
C65 C64 C68 C683 -70.1(4) . . . . ?
C63 C64 C68 C683 107.9(4) . . . . ?
C65 C64 C68 C686 122.0(10) . . . . ?
C63 C64 C68 C686 -60.0(11) . . . . ?
C65 C64 C68 C685 2.3(13) . . . . ?
C63 C64 C68 C685 -179.7(13) . . . . ?
C65 C64 C68 C64B 85(4) . . . . ?
C63 C64 C68 C64B -97(4) . . . . ?
C65 C66 C69 C692 -123.6(2) . . . . ?
C61 C66 C69 C692 63.0(4) . . . . ?
C65 C66 C69 C693 114.8(3) . . . . ?
C61 C66 C69 C693 -58.5(4) . . . . ?
C65 C66 C69 C691 -4.5(4) . . . . ?
C61 C66 C69 C691 -177.8(3) . . . . ?
C65 C66 C69 C66B 100(11) . . . . ?
C61 C66 C69 C66B -73(11) . . . . ?
C31 O3 C31B C32B 87.4(11) . . . . ?
Al1 O3 C31B C32B -40.2(12) . . . . ?
C31 O3 C31B C36B -77.6(10) . . . . ?
Al1 O3 C31B C36B 154.7(7) . . . . ?
O3 C31B C32B C33B -165.2(7) . . . . ?
C36B C31B C32B C33B 0.0 . . . . ?
O3 C31B C32B C37B 10.9(9) . . . . ?
C36B C31B C32B C37B 176.1(8) . . . . ?
C31B C32B C33B C34B 0.0 . . . . ?
C37B C32B C33B C34B -176.1(8) . . . . ?
C32B C33B C34B C35B 0.0 . . . . ?
C32B C33B C34B C38 163.6(8) . . . . ?
C383 C38 C34B C35B -94.0(6) . . . . ?
C382 C38 C34B C35B 143.9(6) . . . . ?
C381 C38 C34B C35B 19.0(7) . . . . ?
C34 C38 C34B C35B 72.0(10) . . . . ?
C383 C38 C34B C33B 101.7(7) . . . . ?
C382 C38 C34B C33B -20.4(9) . . . . ?
C381 C38 C34B C33B -145.3(6) . . . . ?
C34 C38 C34B C33B -92.3(12) . . . . ?
C33B C34B C35B C36B 0.0 . . . . ?
C38 C34B C35B C36B -164.8(7) . . . . ?
C34B C35B C36B C31B 0.0 . . . . ?
C34B C35B C36B C39 -165.7(9) . . . . ?
O3 C31B C36B C35B 164.6(7) . . . . ?
C32B C31B C36B C35B 0.0 . . . . ?
O3 C31B C36B C39 -29.6(8) . . . . ?
C32B C31B C36B C39 165.8(9) . . . . ?
C391 C39 C36B C35B -119.5(5) . . . . ?
C393 C39 C36B C35B -0.4(7) . . . . ?
C392 C39 C36B C35B 119.3(5) . . . . ?
C36 C39 C36B C35B 155(100) . . . . ?
C391 C39 C36B C31B 74.7(7) . . . . ?
C393 C39 C36B C31B -166.2(5) . . . . ?
C392 C39 C36B C31B -46.6(8) . . . . ?
C36 C39 C36B C31B -11(100) . . . . ?
C33B C32B C37B C47B 99.5(8) . . . . ?
C31B C32B C37B C47B -76.6(9) . . . . ?
C41 O4 C41B C42B 88.8(14) . . . . ?
Al1 O4 C41B C42B -49.1(12) . . . . ?
C41 O4 C41B C46B -75.1(14) . . . . ?
Al1 O4 C41B C46B 147.0(7) . . . . ?
C46B C41B C42B C43B 0.0 . . . . ?
O4 C41B C42B C43B -163.9(8) . . . . ?
C46B C41B C42B C47B 177.1(10) . . . . ?
O4 C41B C42B C47B 13.1(10) . . . . ?
C41B C42B C43B C44B 0.0 . . . . ?
C47B C42B C43B C44B -177.1(9) . . . . ?
C42B C43B C44B C45B 0.0 . . . . ?
C42B C43B C44B C48 178.8(10) . . . . ?
C483 C48 C44B C43B 162.1(7) . . . . ?
C481 C48 C44B C43B 42.7(9) . . . . ?
C482 C48 C44B C43B -74.0(9) . . . . ?
C44 C48 C44B C43B -94(3) . . . . ?
C483 C48 C44B C45B -19.2(7) . . . . ?
C481 C48 C44B C45B -138.5(5) . . . . ?
C482 C48 C44B C45B 104.8(6) . . . . ?
C44 C48 C44B C45B 85(3) . . . . ?
C43B C44B C45B C46B 0.0 . . . . ?
C48 C44B C45B C46B -178.7(10) . . . . ?
C44B C45B C46B C41B 0.0 . . . . ?
C44B C45B C46B C49 -164.1(12) . . . . ?
C42B C41B C46B C45B 0.0 . . . . ?
O4 C41B C46B C45B 163.6(9) . . . . ?
C42B C41B C46B C49 164.2(12) . . . . ?
O4 C41B C46B C49 -32.1(10) . . . . ?
C492 C49 C46B C45B -120.1(5) . . . . ?
C491 C49 C46B C45B 118.9(5) . . . . ?
C493 C49 C46B C45B -2.2(8) . . . . ?
C46 C49 C46B C45B 98(7) . . . . ?
C492 C49 C46B C41B 75.6(9) . . . . ?
C491 C49 C46B C41B -45.4(10) . . . . ?
C493 C49 C46B C41B -166.5(7) . . . . ?
C46 C49 C46B C41B -66(6) . . . . ?
C43B C42B C47B C37B 103.4(8) . . . . ?
C41B C42B C47B C37B -73.7(10) . . . . ?
C32B C37B C47B C42B 162.6(7) . . . . ?
C51 O5 C51B C52B -95.6(13) . . . . ?
Al1 O5 C51B C52B 23.9(15) . . . . ?
C51 O5 C51B C56B 68.1(11) . . . . ?
Al1 O5 C51B C56B -172.4(9) . . . . ?
O5 C51B C52B C53B 163.3(8) . . . . ?
C56B C51B C52B C53B 0.0 . . . . ?
O5 C51B C52B C57B -18.3(9) . . . . ?
C56B C51B C52B C57B 178.4(9) . . . . ?
C51B C52B C53B C54B 0.0 . . . . ?
C57B C52B C53B C54B -178.5(9) . . . . ?
C52B C53B C54B C55B 0.0 . . . . ?
C52B C53B C54B C58 -174.5(9) . . . . ?
C581 C58 C54B C55B -110.0(5) . . . . ?
C583 C58 C54B C55B 17.6(6) . . . . ?
C582 C58 C54B C55B 131.7(5) . . . . ?
C54 C58 C54B C55B -70.4(17) . . . . ?
C581 C58 C54B C53B 64.5(9) . . . . ?
C583 C58 C54B C53B -167.9(6) . . . . ?
C582 C58 C54B C53B -53.8(8) . . . . ?
C54 C58 C54B C53B 104(2) . . . . ?
C53B C54B C55B C56B 0.0 . . . . ?
C58 C54B C55B C56B 174.5(9) . . . . ?
C54B C55B C56B C51B 0.0 . . . . ?
C54B C55B C56B C59 164.3(10) . . . . ?
O5 C51B C56B C55B -163.8(7) . . . . ?
C52B C51B C56B C55B 0.0 . . . . ?
O5 C51B C56B C59 32.0(9) . . . . ?
C52B C51B C56B C59 -164.3(10) . . . . ?
C591 C59 C56B C55B 0.4(7) . . . . ?
C592 C59 C56B C55B 119.8(5) . . . . ?
C593 C59 C56B C55B -119.6(5) . . . . ?
C56 C59 C56B C55B -46(37) . . . . ?
C591 C59 C56B C51B 164.9(6) . . . . ?
C592 C59 C56B C51B -75.8(8) . . . . ?
C593 C59 C56B C51B 44.9(9) . . . . ?
C56 C59 C56B C51B 119(38) . . . . ?
C51B C52B C57B C67B 86.2(9) . . . . ?
C53B C52B C57B C67B -95.4(9) . . . . ?
C61 O6 C61B C62B -93.0(16) . . . . ?
Al1 O6 C61B C62B 7(2) . . . . ?
C61 O6 C61B C66B 69.3(14) . . . . ?
Al1 O6 C61B C66B 169.5(15) . . . . ?
C66B C61B C62B C63B 0.0 . . . . ?
O6 C61B C62B C63B 161.7(8) . . . . ?
C66B C61B C62B C67B -176.8(9) . . . . ?
O6 C61B C62B C67B -15.1(10) . . . . ?
C61B C62B C63B C64B 0.0 . . . . ?
C67B C62B C63B C64B 176.8(9) . . . . ?
C62B C63B C64B C65B 0.0 . . . . ?
C62B C63B C64B C68 -176.9(10) . . . . ?
C684 C68 C64B C65B -99.6(15) . . . . ?
C681 C68 C64B C65B 70.4(6) . . . . ?
C682 C68 C64B C65B -170.5(5) . . . . ?
C683 C68 C64B C65B -49.7(6) . . . . ?
C686 C68 C64B C65B 140.4(11) . . . . ?
C685 C68 C64B C65B 24.3(14) . . . . ?
C64 C68 C64B C65B -75(4) . . . . ?
C684 C68 C64B C63B 77.4(17) . . . . ?
C681 C68 C64B C63B -112.7(9) . . . . ?
C682 C68 C64B C63B 6.5(12) . . . . ?
C683 C68 C64B C63B 127.3(9) . . . . ?
C686 C68 C64B C63B -42.6(14) . . . . ?
C685 C68 C64B C63B -158.8(15) . . . . ?
C64 C68 C64B C63B 102(5) . . . . ?
C63B C64B C65B C66B 0.0 . . . . ?
C68 C64B C65B C66B 177.0(10) . . . . ?
C64B C65B C66B C61B 0.0 . . . . ?
C64B C65B C66B C69 167.1(12) . . . . ?
C62B C61B C66B C65B 0.0 . . . . ?
O6 C61B C66B C65B -162.4(8) . . . . ?
C62B C61B C66B C69 -167.0(12) . . . . ?
O6 C61B C66B C69 30.7(11) . . . . ?
C692 C69 C66B C65B -128.2(5) . . . . ?
C693 C69 C66B C65B 110.8(5) . . . . ?
C691 C69 C66B C65B -7.3(8) . . . . ?
C66 C69 C66B C65B -84(11) . . . . ?
C692 C69 C66B C61B 39.0(11) . . . . ?
C693 C69 C66B C61B -82.1(10) . . . . ?
C691 C69 C66B C61B 159.8(7) . . . . ?
C66 C69 C66B C61B 84(11) . . . . ?
C63B C62B C67B C57B -93.6(9) . . . . ?
C61B C62B C67B C57B 83.2(9) . . . . ?
C52B C57B C67B C62B -156.8(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.055
_database_code_depnum_ccdc_archive 'CCDC 999513'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_tis15

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Na(thf)4 Aletbat'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H120 Al Na O8'
_chemical_formula_weight         1211.69

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'
Na Na 0.0362 0.0249 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.1898(2)
_cell_length_b                   14.7188(3)
_cell_length_c                   19.3540(4)
_cell_angle_alpha                83.112(1)
_cell_angle_beta                 89.299(1)
_cell_angle_gamma                71.328(1)
_cell_volume                     3800.35(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8248
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      21.18

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9911
_exptl_absorpt_correction_T_max  0.9935
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'ImuS microsource'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Bruker APEX-II Quazar'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45713
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.06
_diffrn_reflns_theta_max         22.72
_reflns_number_total             10197
_reflns_number_gt                6499
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0821P)²+4.6243P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10197
_refine_ls_number_parameters     831
_refine_ls_number_restraints     1134
_refine_ls_R_factor_all          0.1158
_refine_ls_R_factor_gt           0.0700
_refine_ls_wR_factor_ref         0.2055
_refine_ls_wR_factor_gt          0.1787
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.068
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.67797(8) 0.24076(8) 0.25234(6) 0.0327(3) Uani 1 1 d U . .
Na1 Na 0.25688(19) 0.82193(19) 0.26657(12) 0.0975(8) Uani 1 1 d U . .
O1 O 0.75184(19) 0.26920(18) 0.18763(14) 0.0402(7) Uani 1 1 d U . .
O2 O 0.6946(2) 0.11904(18) 0.27737(13) 0.0404(7) Uani 1 1 d U . .
O3 O 0.55662(19) 0.2952(2) 0.22131(14) 0.0436(7) Uani 1 1 d U . .
O4 O 0.71364(18) 0.27461(17) 0.32807(13) 0.0355(6) Uani 1 1 d U . .
O5 O 0.2482(5) 0.9785(4) 0.2584(4) 0.148(2) Uani 1 1 d U . .
O6 O 0.3283(3) 0.7482(3) 0.37106(19) 0.0824(11) Uani 1 1 d U . .
O7 O 0.2848(4) 0.7420(4) 0.1689(2) 0.1071(14) Uani 1 1 d U . .
O8 O 0.0976(3) 0.8375(4) 0.2933(2) 0.1094(14) Uani 1 1 d U . .
C11 C 0.8253(3) 0.2531(3) 0.1416(2) 0.0339(9) Uani 1 1 d U . .
C12 C 0.8741(3) 0.1587(3) 0.1268(2) 0.0364(10) Uani 1 1 d U . .
C13 C 0.9505(3) 0.1414(3) 0.0793(2) 0.0432(11) Uani 1 1 d U . .
H13 H 0.9834 0.0770 0.0701 0.052 Uiso 1 1 calc R . .
C14 C 0.9798(3) 0.2160(3) 0.0449(2) 0.0429(10) Uani 1 1 d U A .
C15 C 0.9300(3) 0.3081(3) 0.0602(2) 0.0417(10) Uani 1 1 d U . .
H15 H 0.9497 0.3597 0.0373 0.050 Uiso 1 1 calc R . .
C16 C 0.8527(3) 0.3310(3) 0.1071(2) 0.0353(9) Uani 1 1 d U . .
C17 C 0.8430(3) 0.0769(3) 0.1626(2) 0.0413(10) Uani 1 1 d U . .
H17A H 0.8443 0.0788 0.2135 0.050 Uiso 1 1 calc R . .
H17B H 0.8916 0.0149 0.1528 0.050 Uiso 1 1 calc R . .
C19 C 0.8016(3) 0.4350(3) 0.1213(2) 0.0400(10) Uani 1 1 d DU . .
C21 C 0.6693(3) 0.0457(3) 0.2558(2) 0.0387(10) Uani 1 1 d U . .
C22 C 0.6913(3) 0.0221(3) 0.1878(2) 0.0390(10) Uani 1 1 d U . .
C23 C 0.6630(3) -0.0509(3) 0.1652(2) 0.0456(11) Uani 1 1 d U . .
H23 H 0.6784 -0.0663 0.1193 0.055 Uiso 1 1 calc R . .
C24 C 0.6130(3) -0.1026(3) 0.2066(2) 0.0476(11) Uani 1 1 d U . .
C25 C 0.5951(3) -0.0796(3) 0.2739(2) 0.0489(12) Uani 1 1 d U . .
H25 H 0.5622 -0.1153 0.3036 0.059 Uiso 1 1 calc R . .
C26 C 0.6222(3) -0.0076(3) 0.3006(2) 0.0434(11) Uani 1 1 d U . .
C27 C 0.7394(3) 0.0809(3) 0.1394(2) 0.0420(11) Uani 1 1 d U . .
H27A H 0.6958 0.1491 0.1342 0.050 Uiso 1 1 calc R . .
H27B H 0.7437 0.0580 0.0930 0.050 Uiso 1 1 calc R . .
C28 C 0.5775(4) -0.1793(3) 0.1779(3) 0.0648(14) Uani 1 1 d DU . .
C29 C 0.5980(4) 0.0139(3) 0.3755(2) 0.0657(14) Uani 1 1 d DU . .
C31 C 0.4588(3) 0.3406(3) 0.2276(2) 0.0394(10) Uani 1 1 d U . .
C32 C 0.4255(3) 0.3903(3) 0.2856(2) 0.0381(10) Uani 1 1 d U . .
C33 C 0.3242(3) 0.4340(3) 0.2934(2) 0.0464(11) Uani 1 1 d U . .
H33 H 0.3026 0.4658 0.3335 0.056 Uiso 1 1 calc R . .
C34 C 0.2536(3) 0.4331(3) 0.2450(3) 0.0532(12) Uani 1 1 d U . .
C35 C 0.2895(3) 0.3867(3) 0.1871(3) 0.0551(12) Uani 1 1 d U . .
H35 H 0.2424 0.3863 0.1528 0.066 Uiso 1 1 calc R . .
C36 C 0.3893(3) 0.3410(3) 0.1759(2) 0.0468(11) Uani 1 1 d U . .
C37 C 0.4995(3) 0.3969(3) 0.3376(2) 0.0381(10) Uani 1 1 d U . .
H37A H 0.5428 0.3310 0.3552 0.046 Uiso 1 1 calc R . .
H37B H 0.4637 0.4270 0.3775 0.046 Uiso 1 1 calc R . .
C38 C 0.1416(3) 0.4789(4) 0.2564(3) 0.0742(16) Uani 1 1 d DU . .
C39 C 0.4219(4) 0.2902(4) 0.1108(2) 0.0614(13) Uani 1 1 d DU . .
C41 C 0.7317(3) 0.3487(3) 0.35508(19) 0.0339(9) Uani 1 1 d U . .
C42 C 0.6593(3) 0.4399(3) 0.34691(19) 0.0320(9) Uani 1 1 d U . .
C43 C 0.6781(3) 0.5160(3) 0.3739(2) 0.0385(10) Uani 1 1 d U . .
H43 H 0.6289 0.5780 0.3676 0.046 Uiso 1 1 calc R . .
C44 C 0.7656(3) 0.5049(3) 0.4095(2) 0.0409(10) Uani 1 1 d U B .
C45 C 0.8345(3) 0.4129(3) 0.4179(2) 0.0424(10) Uani 1 1 d U . .
H45 H 0.8948 0.4035 0.4428 0.051 Uiso 1 1 calc R . .
C46 C 0.8214(3) 0.3332(3) 0.3921(2) 0.0375(10) Uani 1 1 d U . .
C47 C 0.5645(3) 0.4564(3) 0.3064(2) 0.0378(10) Uani 1 1 d U . .
H47A H 0.5814 0.4408 0.2585 0.045 Uiso 1 1 calc R . .
H47B H 0.5251 0.5259 0.3031 0.045 Uiso 1 1 calc R . .
C48 C 0.7847(3) 0.5910(4) 0.4370(3) 0.0626(13) Uani 1 1 d DU . .
C49 C 0.9030(3) 0.2346(3) 0.4016(2) 0.0483(11) Uani 1 1 d DU . .
C51 C 0.1611(10) 1.0457(7) 0.2121(7) 0.226(6) Uani 1 1 d U . .
H51A H 0.0962 1.0441 0.2305 0.272 Uiso 1 1 calc R . .
H51B H 0.1665 1.0303 0.1635 0.272 Uiso 1 1 calc R . .
C52 C 0.1776(9) 1.1441(7) 0.2182(6) 0.183(4) Uani 1 1 d U . .
H52A H 0.2092 1.1642 0.1758 0.219 Uiso 1 1 calc R . .
H52B H 0.1128 1.1945 0.2229 0.219 Uiso 1 1 calc R . .
C53 C 0.2425(8) 1.1331(6) 0.2802(7) 0.182(5) Uani 1 1 d U . .
H53A H 0.2872 1.1728 0.2728 0.218 Uiso 1 1 calc R . .
H53B H 0.2037 1.1484 0.3226 0.218 Uiso 1 1 calc R . .
C54 C 0.2956(9) 1.0320(7) 0.2827(9) 0.291(10) Uani 1 1 d U . .
H54A H 0.3572 1.0245 0.2562 0.349 Uiso 1 1 calc R . .
H54B H 0.3159 1.0059 0.3317 0.349 Uiso 1 1 calc R . .
C61 C 0.3835(5) 0.7809(5) 0.4175(3) 0.098(2) Uani 1 1 d U . .
H61A H 0.3451 0.8470 0.4271 0.117 Uiso 1 1 calc R . .
H61B H 0.4469 0.7826 0.3964 0.117 Uiso 1 1 calc R . .
C62 C 0.4037(4) 0.7149(4) 0.4824(3) 0.0812(16) Uani 1 1 d U . .
H62A H 0.3544 0.7400 0.5178 0.097 Uiso 1 1 calc R . .
H62B H 0.4713 0.7046 0.5013 0.097 Uiso 1 1 calc R . .
C63 C 0.3948(5) 0.6243(4) 0.4611(3) 0.0950(19) Uani 1 1 d U . .
H63A H 0.4596 0.5828 0.4460 0.114 Uiso 1 1 calc R . .
H63B H 0.3712 0.5877 0.4999 0.114 Uiso 1 1 calc R . .
C64 C 0.3223(5) 0.6565(4) 0.4035(4) 0.0951(19) Uani 1 1 d U . .
H64A H 0.3378 0.6088 0.3695 0.114 Uiso 1 1 calc R . .
H64B H 0.2546 0.6641 0.4207 0.114 Uiso 1 1 calc R . .
C71 C 0.3386(7) 0.6427(6) 0.1637(5) 0.127(3) Uani 1 1 d U . .
H71A H 0.3118 0.5998 0.1956 0.152 Uiso 1 1 calc R . .
H71B H 0.4100 0.6283 0.1756 0.152 Uiso 1 1 calc R . .
C72 C 0.3251(9) 0.6290(7) 0.0896(5) 0.172(4) Uani 1 1 d U . .
H72A H 0.3903 0.5989 0.0691 0.206 Uiso 1 1 calc R . .
H72B H 0.2835 0.5869 0.0865 0.206 Uiso 1 1 calc R . .
C73 C 0.2767(7) 0.7237(8) 0.0536(4) 0.143(3) Uani 1 1 d U . .
H73A H 0.3209 0.7404 0.0178 0.172 Uiso 1 1 calc R . .
H73B H 0.2146 0.7251 0.0301 0.172 Uiso 1 1 calc R . .
C74 C 0.2542(6) 0.7926(6) 0.1031(4) 0.122(2) Uani 1 1 d U . .
H74A H 0.2897 0.8402 0.0917 0.147 Uiso 1 1 calc R . .
H74B H 0.1819 0.8277 0.1020 0.147 Uiso 1 1 calc R . .
C81 C 0.0231(6) 0.8352(6) 0.2492(4) 0.132(3) Uani 1 1 d U . .
H81A H 0.0437 0.7744 0.2277 0.159 Uiso 1 1 calc R . .
H81B H 0.0085 0.8902 0.2116 0.159 Uiso 1 1 calc R . .
C82 C -0.0659(6) 0.8418(7) 0.2913(6) 0.156(4) Uani 1 1 d U . .
H82A H -0.1265 0.8864 0.2661 0.187 Uiso 1 1 calc R . .
H82B H -0.0743 0.7774 0.3022 0.187 Uiso 1 1 calc R . .
C83 C -0.0481(9) 0.8772(13) 0.3523(6) 0.261(9) Uani 1 1 d U . .
H83A H -0.0869 0.9466 0.3509 0.313 Uiso 1 1 calc R . .
H83B H -0.0673 0.8412 0.3937 0.313 Uiso 1 1 calc R . .
C84 C 0.0542(8) 0.8639(11) 0.3551(5) 0.214(6) Uani 1 1 d U . .
H84A H 0.0648 0.9246 0.3646 0.256 Uiso 1 1 calc R . .
H84B H 0.0863 0.8130 0.3936 0.256 Uiso 1 1 calc R . .
C18 C 1.0632(3) 0.1957(3) -0.0079(3) 0.0609(13) Uani 1 1 d DU . .
C181 C 1.1462(11) 0.2279(15) 0.0170(9) 0.073(6) Uani 0.330(14) 1 d PDU A 1
H18A H 1.2004 0.2144 -0.0159 0.110 Uiso 0.330(14) 1 calc PR A 1
H18B H 1.1709 0.1929 0.0630 0.110 Uiso 0.330(14) 1 calc PR A 1
H18C H 1.1212 0.2975 0.0204 0.110 Uiso 0.330(14) 1 calc PR A 1
C182 C 1.0962(18) 0.0950(11) -0.0267(16) 0.124(12) Uani 0.330(14) 1 d PDU A 1
H18D H 1.1498 0.0876 -0.0602 0.186 Uiso 0.330(14) 1 calc PR A 1
H18E H 1.0400 0.0821 -0.0476 0.186 Uiso 0.330(14) 1 calc PR A 1
H18F H 1.1205 0.0492 0.0153 0.186 Uiso 0.330(14) 1 calc PR A 1
C183 C 1.0208(12) 0.2661(14) -0.0774(7) 0.095(9) Uani 0.330(14) 1 d PDU A 1
H18G H 1.0720 0.2552 -0.1127 0.143 Uiso 0.330(14) 1 calc PR A 1
H18H H 1.0018 0.3333 -0.0676 0.143 Uiso 0.330(14) 1 calc PR A 1
H18I H 0.9623 0.2531 -0.0947 0.143 Uiso 0.330(14) 1 calc PR A 1
C191 C 0.6895(3) 0.4654(3) 0.1040(2) 0.0524(12) Uani 1 1 d DU . .
H19A H 0.6576 0.5321 0.1136 0.079 Uiso 1 1 calc R . .
H19B H 0.6602 0.4225 0.1328 0.079 Uiso 1 1 calc R . .
H19C H 0.6794 0.4610 0.0547 0.079 Uiso 1 1 calc R . .
C192 C 0.8437(3) 0.5064(3) 0.0771(2) 0.0523(12) Uani 1 1 d DU . .
H19D H 0.8091 0.5721 0.0877 0.078 Uiso 1 1 calc R . .
H19E H 0.8337 0.5028 0.0276 0.078 Uiso 1 1 calc R . .
H19F H 0.9150 0.4896 0.0878 0.078 Uiso 1 1 calc R . .
C193 C 0.8193(4) 0.4443(3) 0.1974(2) 0.0554(12) Uani 1 1 d DU . .
H19G H 0.7861 0.5111 0.2064 0.083 Uiso 1 1 calc R . .
H19H H 0.8909 0.4270 0.2072 0.083 Uiso 1 1 calc R . .
H19I H 0.7922 0.4008 0.2276 0.083 Uiso 1 1 calc R . .
C281 C 0.5125(7) -0.1339(6) 0.1125(4) 0.152(3) Uani 1 1 d DU . .
H28A H 0.4542 -0.0813 0.1242 0.228 Uiso 1 1 calc R . .
H28B H 0.4905 -0.1830 0.0938 0.228 Uiso 1 1 calc R . .
H28C H 0.5509 -0.1081 0.0775 0.228 Uiso 1 1 calc R . .
C282 C 0.5189(5) -0.2227(5) 0.2299(3) 0.108(2) Uani 1 1 d DU . .
H28D H 0.4609 -0.1714 0.2435 0.162 Uiso 1 1 calc R . .
H28E H 0.5611 -0.2548 0.2712 0.162 Uiso 1 1 calc R . .
H28F H 0.4967 -0.2700 0.2089 0.162 Uiso 1 1 calc R . .
C283 C 0.6667(5) -0.2592(5) 0.1579(5) 0.147(3) Uani 1 1 d DU . .
H28G H 0.7054 -0.2319 0.1241 0.220 Uiso 1 1 calc R . .
H28H H 0.6442 -0.3065 0.1372 0.220 Uiso 1 1 calc R . .
H28I H 0.7083 -0.2910 0.1995 0.220 Uiso 1 1 calc R . .
C291 C 0.5268(5) 0.1164(4) 0.3756(3) 0.098(2) Uani 1 1 d DU . .
H29A H 0.5113 0.1292 0.4237 0.147 Uiso 1 1 calc R . .
H29B H 0.4653 0.1234 0.3499 0.147 Uiso 1 1 calc R . .
H29C H 0.5580 0.1625 0.3533 0.147 Uiso 1 1 calc R . .
C292 C 0.6936(5) 0.0012(5) 0.4163(3) 0.102(2) Uani 1 1 d DU . .
H29D H 0.6777 0.0149 0.4641 0.153 Uiso 1 1 calc R . .
H29E H 0.7264 0.0461 0.3940 0.153 Uiso 1 1 calc R . .
H29F H 0.7382 -0.0653 0.4168 0.153 Uiso 1 1 calc R . .
C293 C 0.5484(5) -0.0557(4) 0.4140(3) 0.094(2) Uani 1 1 d DU . .
H29G H 0.5336 -0.0397 0.4615 0.141 Uiso 1 1 calc R . .
H29H H 0.5934 -0.1222 0.4157 0.141 Uiso 1 1 calc R . .
H29I H 0.4864 -0.0496 0.3892 0.141 Uiso 1 1 calc R . .
C381 C 0.1213(4) 0.5626(5) 0.2992(5) 0.149(3) Uani 1 1 d DU . .
H38A H 0.1458 0.6126 0.2749 0.224 Uiso 1 1 calc R . .
H38B H 0.1555 0.5397 0.3448 0.224 Uiso 1 1 calc R . .
H38C H 0.0495 0.5897 0.3057 0.224 Uiso 1 1 calc R . .
C382 C 0.0845(5) 0.5181(7) 0.1878(4) 0.173(4) Uani 1 1 d DU . .
H38D H 0.1101 0.5669 0.1628 0.260 Uiso 1 1 calc R . .
H38E H 0.0138 0.5475 0.1966 0.260 Uiso 1 1 calc R . .
H38F H 0.0929 0.4652 0.1595 0.260 Uiso 1 1 calc R . .
C383 C 0.1029(4) 0.4037(4) 0.2955(4) 0.119(3) Uani 1 1 d DU . .
H38G H 0.0318 0.4325 0.3034 0.178 Uiso 1 1 calc R . .
H38H H 0.1389 0.3802 0.3403 0.178 Uiso 1 1 calc R . .
H38I H 0.1130 0.3497 0.2680 0.178 Uiso 1 1 calc R . .
C391 C 0.4987(4) 0.3283(4) 0.0718(3) 0.0796(16) Uani 1 1 d DU . .
H39A H 0.5184 0.2956 0.0302 0.119 Uiso 1 1 calc R . .
H39B H 0.5573 0.3158 0.1022 0.119 Uiso 1 1 calc R . .
H39C H 0.4695 0.3981 0.0580 0.119 Uiso 1 1 calc R . .
C392 C 0.4650(4) 0.1812(4) 0.1320(3) 0.0727(15) Uani 1 1 d DU . .
H39D H 0.4149 0.1580 0.1567 0.109 Uiso 1 1 calc R . .
H39E H 0.5238 0.1673 0.1626 0.109 Uiso 1 1 calc R . .
H39F H 0.4841 0.1486 0.0903 0.109 Uiso 1 1 calc R . .
C393 C 0.3348(4) 0.3071(5) 0.0595(3) 0.095(2) Uani 1 1 d DU . .
H39G H 0.2839 0.2832 0.0825 0.142 Uiso 1 1 calc R . .
H39H H 0.3587 0.2725 0.0192 0.142 Uiso 1 1 calc R . .
H39I H 0.3060 0.3764 0.0439 0.142 Uiso 1 1 calc R . .
C481 C 0.7024(7) 0.6348(8) 0.4865(5) 0.077(4) Uani 0.621(14) 1 d PDU B 1
H48A H 0.6374 0.6509 0.4628 0.116 Uiso 0.621(14) 1 calc PR B 1
H48B H 0.7109 0.6935 0.5006 0.116 Uiso 0.621(14) 1 calc PR B 1
H48C H 0.7063 0.5880 0.5278 0.116 Uiso 0.621(14) 1 calc PR B 1
C482 C 0.8846(6) 0.5680(7) 0.4709(6) 0.075(4) Uani 0.621(14) 1 d PDU B 1
H48D H 0.9362 0.5391 0.4387 0.112 Uiso 0.621(14) 1 calc PR B 1
H48E H 0.8900 0.5223 0.5131 0.112 Uiso 0.621(14) 1 calc PR B 1
H48F H 0.8933 0.6274 0.4834 0.112 Uiso 0.621(14) 1 calc PR B 1
C483 C 0.7777(9) 0.6702(7) 0.3741(5) 0.086(4) Uani 0.621(14) 1 d PDU B 1
H48G H 0.7126 0.6877 0.3504 0.128 Uiso 0.621(14) 1 calc PR B 1
H48H H 0.8304 0.6452 0.3415 0.128 Uiso 0.621(14) 1 calc PR B 1
H48I H 0.7858 0.7275 0.3911 0.128 Uiso 0.621(14) 1 calc PR B 1
C491 C 0.9930(3) 0.2352(4) 0.4440(3) 0.0674(14) Uani 1 1 d DU . .
H49A H 0.9717 0.2544 0.4900 0.101 Uiso 1 1 calc R . .
H49B H 1.0226 0.2813 0.4197 0.101 Uiso 1 1 calc R . .
H49C H 1.0423 0.1705 0.4496 0.101 Uiso 1 1 calc R . .
C492 C 0.8621(3) 0.1586(3) 0.4409(3) 0.0645(14) Uani 1 1 d DU . .
H49D H 0.8042 0.1560 0.4151 0.097 Uiso 1 1 calc R . .
H49E H 0.8423 0.1763 0.4874 0.097 Uiso 1 1 calc R . .
H49F H 0.9137 0.0952 0.4451 0.097 Uiso 1 1 calc R . .
C493 C 0.9399(3) 0.2042(4) 0.3305(3) 0.0657(14) Uani 1 1 d DU . .
H49G H 0.8839 0.2025 0.3022 0.099 Uiso 1 1 calc R . .
H49H H 0.9901 0.1399 0.3369 0.099 Uiso 1 1 calc R . .
H49I H 0.9695 0.2508 0.3068 0.099 Uiso 1 1 calc R . .
C184 C 1.0328(9) 0.1566(11) -0.0685(6) 0.127(6) Uani 0.670(14) 1 d PDU A 2
H18J H 1.0869 0.1429 -0.1016 0.190 Uiso 0.670(14) 1 calc PR A 2
H18K H 0.9732 0.2042 -0.0914 0.190 Uiso 0.670(14) 1 calc PR A 2
H18L H 1.0185 0.0968 -0.0522 0.190 Uiso 0.670(14) 1 calc PR A 2
C185 C 1.0965(8) 0.2812(6) -0.0306(6) 0.086(5) Uani 0.670(14) 1 d PDU A 2
H18M H 1.1142 0.3060 0.0104 0.129 Uiso 0.670(14) 1 calc PR A 2
H18N H 1.0424 0.3319 -0.0572 0.129 Uiso 0.670(14) 1 calc PR A 2
H18O H 1.1546 0.2618 -0.0599 0.129 Uiso 0.670(14) 1 calc PR A 2
C186 C 1.1580(7) 0.1150(9) 0.0262(7) 0.147(7) Uani 0.670(14) 1 d PDU A 2
H18P H 1.1815 0.1376 0.0662 0.220 Uiso 0.670(14) 1 calc PR A 2
H18Q H 1.2105 0.1008 -0.0081 0.220 Uiso 0.670(14) 1 calc PR A 2
H18R H 1.1411 0.0564 0.0417 0.220 Uiso 0.670(14) 1 calc PR A 2
C484 C 0.8850(11) 0.5980(13) 0.4105(13) 0.107(9) Uani 0.379(14) 1 d PDU B 2
H48J H 0.9366 0.5351 0.4210 0.160 Uiso 0.379(14) 1 calc PR B 2
H48K H 0.9027 0.6463 0.4335 0.160 Uiso 0.379(14) 1 calc PR B 2
H48L H 0.8797 0.6172 0.3600 0.160 Uiso 0.379(14) 1 calc PR B 2
C485 C 0.7035(12) 0.6840(10) 0.4230(14) 0.140(14) Uani 0.379(14) 1 d PDU B 2
H48M H 0.7224 0.7345 0.4423 0.210 Uiso 0.379(14) 1 calc PR B 2
H48N H 0.6427 0.6781 0.4449 0.210 Uiso 0.379(14) 1 calc PR B 2
H48O H 0.6914 0.7011 0.3727 0.210 Uiso 0.379(14) 1 calc PR B 2
C486 C 0.806(2) 0.5604(15) 0.5171(6) 0.155(14) Uani 0.379(14) 1 d PDU B 2
H48P H 0.8606 0.4988 0.5247 0.232 Uiso 0.379(14) 1 calc PR B 2
H48Q H 0.7464 0.5531 0.5395 0.232 Uiso 0.379(14) 1 calc PR B 2
H48R H 0.8255 0.6101 0.5372 0.232 Uiso 0.379(14) 1 calc PR B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.722(3) . ?
Al1 O3 1.730(3) . ?
Al1 O4 1.734(3) . ?
Al1 O2 1.739(3) . ?
Na1 O5 2.255(6) . ?
Na1 O8 2.258(5) . ?
Na1 O6 2.261(4) . ?
Na1 O7 2.310(5) . ?
O1 C11 1.344(4) . ?
O2 C21 1.352(4) . ?
O3 C31 1.345(5) . ?
O4 C41 1.359(4) . ?
O5 C54 1.314(10) . ?
O5 C51 1.530(11) . ?
O6 C61 1.421(6) . ?
O6 C64 1.445(6) . ?
O7 C74 1.394(8) . ?
O7 C71 1.430(8) . ?
O8 C81 1.378(8) . ?
O8 C84 1.379(9) . ?
C11 C12 1.403(5) . ?
C11 C16 1.416(5) . ?
C12 C13 1.393(5) . ?
C12 C17 1.501(5) . ?
C13 C14 1.390(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(6) . ?
C14 C18 1.534(6) . ?
C15 C16 1.398(5) . ?
C15 H15 0.9500 . ?
C16 C19 1.526(5) . ?
C17 C27 1.524(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C19 C193 1.527(5) . ?
C19 C191 1.537(5) . ?
C19 C192 1.538(5) . ?
C21 C26 1.405(5) . ?
C21 C22 1.407(5) . ?
C22 C23 1.379(5) . ?
C22 C27 1.503(5) . ?
C23 C24 1.382(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(6) . ?
C24 C28 1.536(6) . ?
C25 C26 1.392(5) . ?
C25 H25 0.9500 . ?
C26 C29 1.533(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C282 1.509(6) . ?
C28 C283 1.509(7) . ?
C28 C281 1.526(7) . ?
C29 C291 1.523(6) . ?
C29 C292 1.526(7) . ?
C29 C293 1.538(6) . ?
C31 C32 1.407(6) . ?
C31 C36 1.413(5) . ?
C32 C33 1.388(5) . ?
C32 C37 1.497(5) . ?
C33 C34 1.384(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(6) . ?
C34 C38 1.539(6) . ?
C35 C36 1.387(6) . ?
C35 H35 0.9500 . ?
C36 C39 1.533(6) . ?
C37 C47 1.537(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C383 1.508(7) . ?
C38 C382 1.515(8) . ?
C38 C381 1.516(7) . ?
C39 C392 1.528(6) . ?
C39 C391 1.530(6) . ?
C39 C393 1.534(6) . ?
C41 C42 1.397(5) . ?
C41 C46 1.409(5) . ?
C42 C43 1.390(5) . ?
C42 C47 1.502(5) . ?
C43 C44 1.381(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(6) . ?
C44 C48 1.532(6) . ?
C45 C46 1.394(5) . ?
C45 H45 0.9500 . ?
C46 C49 1.531(6) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C485 1.478(11) . ?
C48 C482 1.490(8) . ?
C48 C481 1.528(8) . ?
C48 C484 1.538(11) . ?
C48 C483 1.562(8) . ?
C48 C486 1.568(11) . ?
C49 C491 1.530(5) . ?
C49 C493 1.534(6) . ?
C49 C492 1.537(6) . ?
C51 C52 1.557(13) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.483(13) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.432(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C61 C62 1.462(7) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.485(8) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.454(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C71 C72 1.495(11) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.438(11) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.437(10) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C81 C82 1.477(11) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.404(14) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.402(13) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C18 C184 1.492(9) . ?
C18 C182 1.494(12) . ?
C18 C185 1.497(7) . ?
C18 C181 1.507(11) . ?
C18 C186 1.570(9) . ?
C18 C183 1.590(11) . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
C183 H18G 0.9800 . ?
C183 H18H 0.9800 . ?
C183 H18I 0.9800 . ?
C191 H19A 0.9800 . ?
C191 H19B 0.9800 . ?
C191 H19C 0.9800 . ?
C192 H19D 0.9800 . ?
C192 H19E 0.9800 . ?
C192 H19F 0.9800 . ?
C193 H19G 0.9800 . ?
C193 H19H 0.9800 . ?
C193 H19I 0.9800 . ?
C281 H28A 0.9800 . ?
C281 H28B 0.9800 . ?
C281 H28C 0.9800 . ?
C282 H28D 0.9800 . ?
C282 H28E 0.9800 . ?
C282 H28F 0.9800 . ?
C283 H28G 0.9800 . ?
C283 H28H 0.9800 . ?
C283 H28I 0.9800 . ?
C291 H29A 0.9800 . ?
C291 H29B 0.9800 . ?
C291 H29C 0.9800 . ?
C292 H29D 0.9800 . ?
C292 H29E 0.9800 . ?
C292 H29F 0.9800 . ?
C293 H29G 0.9800 . ?
C293 H29H 0.9800 . ?
C293 H29I 0.9800 . ?
C381 H38A 0.9800 . ?
C381 H38B 0.9800 . ?
C381 H38C 0.9800 . ?
C382 H38D 0.9800 . ?
C382 H38E 0.9800 . ?
C382 H38F 0.9800 . ?
C383 H38G 0.9800 . ?
C383 H38H 0.9800 . ?
C383 H38I 0.9800 . ?
C391 H39A 0.9800 . ?
C391 H39B 0.9800 . ?
C391 H39C 0.9800 . ?
C392 H39D 0.9800 . ?
C392 H39E 0.9800 . ?
C392 H39F 0.9800 . ?
C393 H39G 0.9800 . ?
C393 H39H 0.9800 . ?
C393 H39I 0.9800 . ?
C481 H48A 0.9800 . ?
C481 H48B 0.9800 . ?
C481 H48C 0.9800 . ?
C482 H48D 0.9800 . ?
C482 H48E 0.9800 . ?
C482 H48F 0.9800 . ?
C483 H48G 0.9800 . ?
C483 H48H 0.9800 . ?
C483 H48I 0.9800 . ?
C491 H49A 0.9800 . ?
C491 H49B 0.9800 . ?
C491 H49C 0.9800 . ?
C492 H49D 0.9800 . ?
C492 H49E 0.9800 . ?
C492 H49F 0.9800 . ?
C493 H49G 0.9800 . ?
C493 H49H 0.9800 . ?
C493 H49I 0.9800 . ?
C184 H18J 0.9800 . ?
C184 H18K 0.9800 . ?
C184 H18L 0.9800 . ?
C185 H18M 0.9800 . ?
C185 H18N 0.9800 . ?
C185 H18O 0.9800 . ?
C186 H18P 0.9800 . ?
C186 H18Q 0.9800 . ?
C186 H18R 0.9800 . ?
C484 H48J 0.9800 . ?
C484 H48K 0.9800 . ?
C484 H48L 0.9800 . ?
C485 H48M 0.9800 . ?
C485 H48N 0.9800 . ?
C485 H48O 0.9800 . ?
C486 H48P 0.9800 . ?
C486 H48Q 0.9800 . ?
C486 H48R 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
O1 Al1 O3 105.80(14) . . ?
O1 Al1 O4 106.57(13) . . ?
O3 Al1 O4 118.40(13) . . ?
O1 Al1 O2 117.49(13) . . ?
O3 Al1 O2 107.83(14) . . ?
O4 Al1 O2 101.36(13) . . ?
O5 Na1 O8 99.2(2) . . ?
O5 Na1 O6 108.1(2) . . ?
O8 Na1 O6 97.83(18) . . ?
O5 Na1 O7 120.2(2) . . ?
O8 Na1 O7 104.78(18) . . ?
O6 Na1 O7 121.4(2) . . ?
C11 O1 Al1 157.2(3) . . ?
C21 O2 Al1 139.7(3) . . ?
C31 O3 Al1 154.4(3) . . ?
C41 O4 Al1 143.2(2) . . ?
C54 O5 C51 107.9(7) . . ?
C54 O5 Na1 138.9(7) . . ?
C51 O5 Na1 113.2(6) . . ?
C61 O6 C64 107.2(4) . . ?
C61 O6 Na1 128.6(3) . . ?
C64 O6 Na1 124.2(3) . . ?
C74 O7 C71 110.7(6) . . ?
C74 O7 Na1 120.4(5) . . ?
C71 O7 Na1 128.7(5) . . ?
C81 O8 C84 107.2(7) . . ?
C81 O8 Na1 127.1(5) . . ?
C84 O8 Na1 125.1(5) . . ?
O1 C11 C12 119.7(3) . . ?
O1 C11 C16 120.5(3) . . ?
C12 C11 C16 119.8(3) . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 C17 120.6(3) . . ?
C11 C12 C17 119.3(3) . . ?
C14 C13 C12 121.7(4) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C15 C14 C13 116.9(4) . . ?
C15 C14 C18 122.2(4) . . ?
C13 C14 C18 120.9(4) . . ?
C14 C15 C16 124.7(4) . . ?
C14 C15 H15 117.7 . . ?
C16 C15 H15 117.7 . . ?
C15 C16 C11 116.9(4) . . ?
C15 C16 C19 121.3(3) . . ?
C11 C16 C19 121.7(3) . . ?
C12 C17 C27 112.8(3) . . ?
C12 C17 H17A 109.0 . . ?
C27 C17 H17A 109.0 . . ?
C12 C17 H17B 109.0 . . ?
C27 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C16 C19 C193 109.7(3) . . ?
C16 C19 C191 110.3(3) . . ?
C193 C19 C191 110.4(4) . . ?
C16 C19 C192 111.9(3) . . ?
C193 C19 C192 106.8(3) . . ?
C191 C19 C192 107.6(3) . . ?
O2 C21 C26 120.8(3) . . ?
O2 C21 C22 119.5(3) . . ?
C26 C21 C22 119.7(3) . . ?
C23 C22 C21 119.4(4) . . ?
C23 C22 C27 120.9(4) . . ?
C21 C22 C27 119.6(3) . . ?
C22 C23 C24 122.8(4) . . ?
C22 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C23 C24 C25 116.4(4) . . ?
C23 C24 C28 121.0(4) . . ?
C25 C24 C28 122.6(4) . . ?
C24 C25 C26 124.1(4) . . ?
C24 C25 H25 117.9 . . ?
C26 C25 H25 117.9 . . ?
C25 C26 C21 117.5(4) . . ?
C25 C26 C29 120.5(4) . . ?
C21 C26 C29 122.0(4) . . ?
C22 C27 C17 115.0(4) . . ?
C22 C27 H27A 108.5 . . ?
C17 C27 H27A 108.5 . . ?
C22 C27 H27B 108.5 . . ?
C17 C27 H27B 108.5 . . ?
H27A C27 H27B 107.5 . . ?
C282 C28 C283 108.7(5) . . ?
C282 C28 C281 108.9(5) . . ?
C283 C28 C281 108.1(6) . . ?
C282 C28 C24 112.5(4) . . ?
C283 C28 C24 109.1(4) . . ?
C281 C28 C24 109.5(4) . . ?
C291 C29 C292 110.2(4) . . ?
C291 C29 C26 110.1(4) . . ?
C292 C29 C26 109.8(4) . . ?
C291 C29 C293 107.8(4) . . ?
C292 C29 C293 107.1(5) . . ?
C26 C29 C293 111.7(4) . . ?
O3 C31 C32 119.7(3) . . ?
O3 C31 C36 120.8(4) . . ?
C32 C31 C36 119.5(4) . . ?
C33 C32 C31 119.7(4) . . ?
C33 C32 C37 120.6(4) . . ?
C31 C32 C37 119.7(3) . . ?
C34 C33 C32 122.5(4) . . ?
C34 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C33 C34 C35 116.3(4) . . ?
C33 C34 C38 121.3(5) . . ?
C35 C34 C38 122.4(4) . . ?
C36 C35 C34 124.6(4) . . ?
C36 C35 H35 117.7 . . ?
C34 C35 H35 117.7 . . ?
C35 C36 C31 117.4(4) . . ?
C35 C36 C39 120.9(4) . . ?
C31 C36 C39 121.6(4) . . ?
C32 C37 C47 112.3(3) . . ?
C32 C37 H37A 109.1 . . ?
C47 C37 H37A 109.1 . . ?
C32 C37 H37B 109.1 . . ?
C47 C37 H37B 109.1 . . ?
H37A C37 H37B 107.9 . . ?
C383 C38 C382 110.0(5) . . ?
C383 C38 C381 107.8(6) . . ?
C382 C38 C381 107.0(6) . . ?
C383 C38 C34 108.9(4) . . ?
C382 C38 C34 111.3(5) . . ?
C381 C38 C34 111.7(4) . . ?
C392 C39 C391 110.6(4) . . ?
C392 C39 C36 109.5(4) . . ?
C391 C39 C36 110.5(4) . . ?
C392 C39 C393 107.1(4) . . ?
C391 C39 C393 107.0(4) . . ?
C36 C39 C393 112.2(4) . . ?
O4 C41 C42 119.2(3) . . ?
O4 C41 C46 120.3(3) . . ?
C42 C41 C46 120.5(3) . . ?
C43 C42 C41 119.3(3) . . ?
C43 C42 C47 120.5(3) . . ?
C41 C42 C47 120.2(3) . . ?
C44 C43 C42 122.5(4) . . ?
C44 C43 H43 118.8 . . ?
C42 C43 H43 118.8 . . ?
C43 C44 C45 116.5(4) . . ?
C43 C44 C48 121.0(4) . . ?
C45 C44 C48 122.5(4) . . ?
C44 C45 C46 124.4(4) . . ?
C44 C45 H45 117.8 . . ?
C46 C45 H45 117.8 . . ?
C45 C46 C41 116.8(4) . . ?
C45 C46 C49 121.1(3) . . ?
C41 C46 C49 122.1(3) . . ?
C42 C47 C37 114.5(3) . . ?
C42 C47 H47A 108.6 . . ?
C37 C47 H47A 108.6 . . ?
C42 C47 H47B 108.6 . . ?
C37 C47 H47B 108.6 . . ?
H47A C47 H47B 107.6 . . ?
C485 C48 C482 130.3(8) . . ?
C485 C48 C481 53.4(10) . . ?
C482 C48 C481 110.7(6) . . ?
C485 C48 C44 115.4(7) . . ?
C482 C48 C44 114.3(5) . . ?
C481 C48 C44 109.4(5) . . ?
C485 C48 C484 112.2(11) . . ?
C482 C48 C484 46.7(8) . . ?
C481 C48 C484 141.3(8) . . ?
C44 C48 C484 109.0(7) . . ?
C485 C48 C483 54.3(11) . . ?
C482 C48 C483 106.8(6) . . ?
C481 C48 C483 107.0(7) . . ?
C44 C48 C483 108.3(5) . . ?
C484 C48 C483 64.7(9) . . ?
C485 C48 C486 111.3(12) . . ?
C482 C48 C486 56.1(9) . . ?
C481 C48 C486 62.2(10) . . ?
C44 C48 C486 105.4(7) . . ?
C484 C48 C486 102.6(11) . . ?
C483 C48 C486 146.3(8) . . ?
C491 C49 C46 112.5(4) . . ?
C491 C49 C493 107.5(4) . . ?
C46 C49 C493 110.0(4) . . ?
C491 C49 C492 107.1(4) . . ?
C46 C49 C492 109.8(3) . . ?
C493 C49 C492 109.8(4) . . ?
O5 C51 C52 99.5(8) . . ?
O5 C51 H51A 111.9 . . ?
C52 C51 H51A 111.9 . . ?
O5 C51 H51B 111.9 . . ?
C52 C51 H51B 111.9 . . ?
H51A C51 H51B 109.6 . . ?
C53 C52 C51 108.9(8) . . ?
C53 C52 H52A 109.9 . . ?
C51 C52 H52A 109.9 . . ?
C53 C52 H52B 109.9 . . ?
C51 C52 H52B 109.9 . . ?
H52A C52 H52B 108.3 . . ?
C54 C53 C52 98.4(10) . . ?
C54 C53 H53A 112.1 . . ?
C52 C53 H53A 112.1 . . ?
C54 C53 H53B 112.1 . . ?
C52 C53 H53B 112.1 . . ?
H53A C53 H53B 109.7 . . ?
O5 C54 C53 116.8(9) . . ?
O5 C54 H54A 108.1 . . ?
C53 C54 H54A 108.1 . . ?
O5 C54 H54B 108.1 . . ?
C53 C54 H54B 108.1 . . ?
H54A C54 H54B 107.3 . . ?
O6 C61 C62 108.8(5) . . ?
O6 C61 H61A 109.9 . . ?
C62 C61 H61A 109.9 . . ?
O6 C61 H61B 109.9 . . ?
C62 C61 H61B 109.9 . . ?
H61A C61 H61B 108.3 . . ?
C61 C62 C63 103.4(5) . . ?
C61 C62 H62A 111.1 . . ?
C63 C62 H62A 111.1 . . ?
C61 C62 H62B 111.1 . . ?
C63 C62 H62B 111.1 . . ?
H62A C62 H62B 109.1 . . ?
C64 C63 C62 104.5(5) . . ?
C64 C63 H63A 110.9 . . ?
C62 C63 H63A 110.9 . . ?
C64 C63 H63B 110.9 . . ?
C62 C63 H63B 110.9 . . ?
H63A C63 H63B 108.9 . . ?
O6 C64 C63 106.9(5) . . ?
O6 C64 H64A 110.3 . . ?
C63 C64 H64A 110.3 . . ?
O6 C64 H64B 110.3 . . ?
C63 C64 H64B 110.3 . . ?
H64A C64 H64B 108.6 . . ?
O7 C71 C72 105.5(7) . . ?
O7 C71 H71A 110.6 . . ?
C72 C71 H71A 110.6 . . ?
O7 C71 H71B 110.6 . . ?
C72 C71 H71B 110.6 . . ?
H71A C71 H71B 108.8 . . ?
C73 C72 C71 106.2(8) . . ?
C73 C72 H72A 110.5 . . ?
C71 C72 H72A 110.5 . . ?
C73 C72 H72B 110.5 . . ?
C71 C72 H72B 110.5 . . ?
H72A C72 H72B 108.7 . . ?
C74 C73 C72 108.9(7) . . ?
C74 C73 H73A 109.9 . . ?
C72 C73 H73A 109.9 . . ?
C74 C73 H73B 109.9 . . ?
C72 C73 H73B 109.9 . . ?
H73A C73 H73B 108.3 . . ?
O7 C74 C73 107.8(7) . . ?
O7 C74 H74A 110.2 . . ?
C73 C74 H74A 110.2 . . ?
O7 C74 H74B 110.2 . . ?
C73 C74 H74B 110.2 . . ?
H74A C74 H74B 108.5 . . ?
O8 C81 C82 107.3(7) . . ?
O8 C81 H81A 110.2 . . ?
C82 C81 H81A 110.2 . . ?
O8 C81 H81B 110.2 . . ?
C82 C81 H81B 110.2 . . ?
H81A C81 H81B 108.5 . . ?
C83 C82 C81 105.1(9) . . ?
C83 C82 H82A 110.7 . . ?
C81 C82 H82A 110.7 . . ?
C83 C82 H82B 110.7 . . ?
C81 C82 H82B 110.7 . . ?
H82A C82 H82B 108.8 . . ?
C84 C83 C82 106.2(10) . . ?
C84 C83 H83A 110.5 . . ?
C82 C83 H83A 110.5 . . ?
C84 C83 H83B 110.5 . . ?
C82 C83 H83B 110.5 . . ?
H83A C83 H83B 108.7 . . ?
O8 C84 C83 110.9(9) . . ?
O8 C84 H84A 109.5 . . ?
C83 C84 H84A 109.5 . . ?
O8 C84 H84B 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 108.0 . . ?
C184 C18 C182 50.2(11) . . ?
C184 C18 C185 111.7(7) . . ?
C182 C18 C185 132.2(9) . . ?
C184 C18 C181 141.1(8) . . ?
C182 C18 C181 114.3(12) . . ?
C185 C18 C181 47.3(7) . . ?
C184 C18 C14 110.1(5) . . ?
C182 C18 C14 114.4(9) . . ?
C185 C18 C14 113.4(5) . . ?
C181 C18 C14 108.7(7) . . ?
C184 C18 C186 106.2(8) . . ?
C182 C18 C186 57.3(11) . . ?
C185 C18 C186 105.5(7) . . ?
C181 C18 C186 62.8(9) . . ?
C14 C18 C186 109.6(5) . . ?
C184 C18 C183 60.5(8) . . ?
C182 C18 C183 107.1(12) . . ?
C185 C18 C183 58.0(8) . . ?
C181 C18 C183 104.7(10) . . ?
C14 C18 C183 107.0(6) . . ?
C186 C18 C183 143.4(7) . . ?
C18 C181 H18A 109.5 . . ?
C18 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C18 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C18 C182 H18D 109.5 . . ?
C18 C182 H18E 109.5 . . ?
H18D C182 H18E 109.5 . . ?
C18 C182 H18F 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
C18 C183 H18G 109.5 . . ?
C18 C183 H18H 109.5 . . ?
H18G C183 H18H 109.5 . . ?
C18 C183 H18I 109.5 . . ?
H18G C183 H18I 109.5 . . ?
H18H C183 H18I 109.5 . . ?
C19 C191 H19A 109.5 . . ?
C19 C191 H19B 109.5 . . ?
H19A C191 H19B 109.5 . . ?
C19 C191 H19C 109.5 . . ?
H19A C191 H19C 109.5 . . ?
H19B C191 H19C 109.5 . . ?
C19 C192 H19D 109.5 . . ?
C19 C192 H19E 109.5 . . ?
H19D C192 H19E 109.5 . . ?
C19 C192 H19F 109.5 . . ?
H19D C192 H19F 109.5 . . ?
H19E C192 H19F 109.5 . . ?
C19 C193 H19G 109.5 . . ?
C19 C193 H19H 109.5 . . ?
H19G C193 H19H 109.5 . . ?
C19 C193 H19I 109.5 . . ?
H19G C193 H19I 109.5 . . ?
H19H C193 H19I 109.5 . . ?
C28 C281 H28A 109.5 . . ?
C28 C281 H28B 109.5 . . ?
H28A C281 H28B 109.5 . . ?
C28 C281 H28C 109.5 . . ?
H28A C281 H28C 109.5 . . ?
H28B C281 H28C 109.5 . . ?
C28 C282 H28D 109.5 . . ?
C28 C282 H28E 109.5 . . ?
H28D C282 H28E 109.5 . . ?
C28 C282 H28F 109.5 . . ?
H28D C282 H28F 109.5 . . ?
H28E C282 H28F 109.5 . . ?
C28 C283 H28G 109.5 . . ?
C28 C283 H28H 109.5 . . ?
H28G C283 H28H 109.5 . . ?
C28 C283 H28I 109.5 . . ?
H28G C283 H28I 109.5 . . ?
H28H C283 H28I 109.5 . . ?
C29 C291 H29A 109.5 . . ?
C29 C291 H29B 109.5 . . ?
H29A C291 H29B 109.5 . . ?
C29 C291 H29C 109.5 . . ?
H29A C291 H29C 109.5 . . ?
H29B C291 H29C 109.5 . . ?
C29 C292 H29D 109.5 . . ?
C29 C292 H29E 109.5 . . ?
H29D C292 H29E 109.5 . . ?
C29 C292 H29F 109.5 . . ?
H29D C292 H29F 109.5 . . ?
H29E C292 H29F 109.5 . . ?
C29 C293 H29G 109.5 . . ?
C29 C293 H29H 109.5 . . ?
H29G C293 H29H 109.5 . . ?
C29 C293 H29I 109.5 . . ?
H29G C293 H29I 109.5 . . ?
H29H C293 H29I 109.5 . . ?
C38 C381 H38A 109.5 . . ?
C38 C381 H38B 109.5 . . ?
H38A C381 H38B 109.5 . . ?
C38 C381 H38C 109.5 . . ?
H38A C381 H38C 109.5 . . ?
H38B C381 H38C 109.5 . . ?
C38 C382 H38D 109.5 . . ?
C38 C382 H38E 109.5 . . ?
H38D C382 H38E 109.5 . . ?
C38 C382 H38F 109.5 . . ?
H38D C382 H38F 109.5 . . ?
H38E C382 H38F 109.5 . . ?
C38 C383 H38G 109.5 . . ?
C38 C383 H38H 109.5 . . ?
H38G C383 H38H 109.5 . . ?
C38 C383 H38I 109.5 . . ?
H38G C383 H38I 109.5 . . ?
H38H C383 H38I 109.5 . . ?
C39 C391 H39A 109.5 . . ?
C39 C391 H39B 109.5 . . ?
H39A C391 H39B 109.5 . . ?
C39 C391 H39C 109.5 . . ?
H39A C391 H39C 109.5 . . ?
H39B C391 H39C 109.5 . . ?
C39 C392 H39D 109.5 . . ?
C39 C392 H39E 109.5 . . ?
H39D C392 H39E 109.5 . . ?
C39 C392 H39F 109.5 . . ?
H39D C392 H39F 109.5 . . ?
H39E C392 H39F 109.5 . . ?
C39 C393 H39G 109.5 . . ?
C39 C393 H39H 109.5 . . ?
H39G C393 H39H 109.5 . . ?
C39 C393 H39I 109.5 . . ?
H39G C393 H39I 109.5 . . ?
H39H C393 H39I 109.5 . . ?
C48 C481 H48A 109.5 . . ?
C48 C481 H48B 109.5 . . ?
H48A C481 H48B 109.5 . . ?
C48 C481 H48C 109.5 . . ?
H48A C481 H48C 109.5 . . ?
H48B C481 H48C 109.5 . . ?
C48 C482 H48D 109.5 . . ?
C48 C482 H48E 109.5 . . ?
H48D C482 H48E 109.5 . . ?
C48 C482 H48F 109.5 . . ?
H48D C482 H48F 109.5 . . ?
H48E C482 H48F 109.5 . . ?
C48 C483 H48G 109.5 . . ?
C48 C483 H48H 109.5 . . ?
H48G C483 H48H 109.5 . . ?
C48 C483 H48I 109.5 . . ?
H48G C483 H48I 109.5 . . ?
H48H C483 H48I 109.5 . . ?
C49 C491 H49A 109.5 . . ?
C49 C491 H49B 109.5 . . ?
H49A C491 H49B 109.5 . . ?
C49 C491 H49C 109.5 . . ?
H49A C491 H49C 109.5 . . ?
H49B C491 H49C 109.5 . . ?
C49 C492 H49D 109.5 . . ?
C49 C492 H49E 109.5 . . ?
H49D C492 H49E 109.5 . . ?
C49 C492 H49F 109.5 . . ?
H49D C492 H49F 109.5 . . ?
H49E C492 H49F 109.5 . . ?
C49 C493 H49G 109.5 . . ?
C49 C493 H49H 109.5 . . ?
H49G C493 H49H 109.5 . . ?
C49 C493 H49I 109.5 . . ?
H49G C493 H49I 109.5 . . ?
H49H C493 H49I 109.5 . . ?
C18 C184 H18J 109.5 . . ?
C18 C184 H18K 109.5 . . ?
H18J C184 H18K 109.5 . . ?
C18 C184 H18L 109.5 . . ?
H18J C184 H18L 109.5 . . ?
H18K C184 H18L 109.5 . . ?
C18 C185 H18M 109.5 . . ?
C18 C185 H18N 109.5 . . ?
H18M C185 H18N 109.5 . . ?
C18 C185 H18O 109.5 . . ?
H18M C185 H18O 109.5 . . ?
H18N C185 H18O 109.5 . . ?
C18 C186 H18P 109.5 . . ?
C18 C186 H18Q 109.5 . . ?
H18P C186 H18Q 109.5 . . ?
C18 C186 H18R 109.5 . . ?
H18P C186 H18R 109.5 . . ?
H18Q C186 H18R 109.5 . . ?
C48 C484 H48J 109.5 . . ?
C48 C484 H48K 109.5 . . ?
H48J C484 H48K 109.5 . . ?
C48 C484 H48L 109.5 . . ?
H48J C484 H48L 109.5 . . ?
H48K C484 H48L 109.5 . . ?
C48 C485 H48M 109.5 . . ?
C48 C485 H48N 109.5 . . ?
H48M C485 H48N 109.5 . . ?
C48 C485 H48O 109.5 . . ?
H48M C485 H48O 109.5 . . ?
H48N C485 H48O 109.5 . . ?
C48 C486 H48P 109.5 . . ?
C48 C486 H48Q 109.5 . . ?
H48P C486 H48Q 109.5 . . ?
C48 C486 H48R 109.5 . . ?
H48P C486 H48R 109.5 . . ?
H48Q C486 H48R 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
O3 Al1 O1 C11 -127.3(7) . . . . ?
O4 Al1 O1 C11 105.8(7) . . . . ?
O2 Al1 O1 C11 -6.9(7) . . . . ?
O1 Al1 O2 C21 -79.4(4) . . . . ?
O3 Al1 O2 C21 40.0(4) . . . . ?
O4 Al1 O2 C21 165.0(4) . . . . ?
O1 Al1 O3 C31 -145.3(6) . . . . ?
O4 Al1 O3 C31 -25.9(7) . . . . ?
O2 Al1 O3 C31 88.2(6) . . . . ?
O1 Al1 O4 C41 49.6(4) . . . . ?
O3 Al1 O4 C41 -69.3(4) . . . . ?
O2 Al1 O4 C41 173.1(4) . . . . ?
O8 Na1 O5 C54 128.9(14) . . . . ?
O6 Na1 O5 C54 27.5(14) . . . . ?
O7 Na1 O5 C54 -118.0(14) . . . . ?
O8 Na1 O5 C51 -49.8(7) . . . . ?
O6 Na1 O5 C51 -151.2(7) . . . . ?
O7 Na1 O5 C51 63.3(7) . . . . ?
O5 Na1 O6 C61 -16.0(6) . . . . ?
O8 Na1 O6 C61 -118.4(5) . . . . ?
O7 Na1 O6 C61 129.0(5) . . . . ?
O5 Na1 O6 C64 162.3(5) . . . . ?
O8 Na1 O6 C64 59.9(5) . . . . ?
O7 Na1 O6 C64 -52.7(5) . . . . ?
O5 Na1 O7 C74 -28.3(6) . . . . ?
O8 Na1 O7 C74 81.9(5) . . . . ?
O6 Na1 O7 C74 -169.1(5) . . . . ?
O5 Na1 O7 C71 146.3(5) . . . . ?
O8 Na1 O7 C71 -103.6(5) . . . . ?
O6 Na1 O7 C71 5.4(6) . . . . ?
O5 Na1 O8 C81 102.4(6) . . . . ?
O6 Na1 O8 C81 -147.8(6) . . . . ?
O7 Na1 O8 C81 -22.4(6) . . . . ?
O5 Na1 O8 C84 -68.5(9) . . . . ?
O6 Na1 O8 C84 41.3(9) . . . . ?
O7 Na1 O8 C84 166.7(8) . . . . ?
Al1 O1 C11 C12 12.5(9) . . . . ?
Al1 O1 C11 C16 -168.7(5) . . . . ?
O1 C11 C12 C13 -179.9(4) . . . . ?
C16 C11 C12 C13 1.3(6) . . . . ?
O1 C11 C12 C17 0.2(6) . . . . ?
C16 C11 C12 C17 -178.7(4) . . . . ?
C11 C12 C13 C14 -0.7(6) . . . . ?
C17 C12 C13 C14 179.3(4) . . . . ?
C12 C13 C14 C15 0.2(6) . . . . ?
C12 C13 C14 C18 -179.2(4) . . . . ?
C13 C14 C15 C16 -0.4(6) . . . . ?
C18 C14 C15 C16 179.1(4) . . . . ?
C14 C15 C16 C11 1.0(6) . . . . ?
C14 C15 C16 C19 179.8(4) . . . . ?
O1 C11 C16 C15 179.8(3) . . . . ?
C12 C11 C16 C15 -1.4(6) . . . . ?
O1 C11 C16 C19 1.0(6) . . . . ?
C12 C11 C16 C19 179.8(4) . . . . ?
C13 C12 C17 C27 -111.6(4) . . . . ?
C11 C12 C17 C27 68.4(5) . . . . ?
C15 C16 C19 C193 -116.7(4) . . . . ?
C11 C16 C19 C193 62.1(5) . . . . ?
C15 C16 C19 C191 121.5(4) . . . . ?
C11 C16 C19 C191 -59.7(5) . . . . ?
C15 C16 C19 C192 1.7(5) . . . . ?
C11 C16 C19 C192 -179.5(4) . . . . ?
Al1 O2 C21 C26 -126.4(4) . . . . ?
Al1 O2 C21 C22 54.2(6) . . . . ?
O2 C21 C22 C23 -178.2(4) . . . . ?
C26 C21 C22 C23 2.4(6) . . . . ?
O2 C21 C22 C27 -2.1(6) . . . . ?
C26 C21 C22 C27 178.5(4) . . . . ?
C21 C22 C23 C24 0.2(7) . . . . ?
C27 C22 C23 C24 -175.9(4) . . . . ?
C22 C23 C24 C25 -2.0(7) . . . . ?
C22 C23 C24 C28 176.3(4) . . . . ?
C23 C24 C25 C26 1.4(7) . . . . ?
C28 C24 C25 C26 -176.9(4) . . . . ?
C24 C25 C26 C21 1.0(7) . . . . ?
C24 C25 C26 C29 179.1(4) . . . . ?
O2 C21 C26 C25 177.7(4) . . . . ?
C22 C21 C26 C25 -2.9(6) . . . . ?
O2 C21 C26 C29 -0.4(6) . . . . ?
C22 C21 C26 C29 179.0(4) . . . . ?
C23 C22 C27 C17 -120.6(4) . . . . ?
C21 C22 C27 C17 63.3(5) . . . . ?
C12 C17 C27 C22 -161.5(3) . . . . ?
C23 C24 C28 C282 -176.3(5) . . . . ?
C25 C24 C28 C282 2.0(7) . . . . ?
C23 C24 C28 C283 63.0(7) . . . . ?
C25 C24 C28 C283 -118.7(6) . . . . ?
C23 C24 C28 C281 -55.1(7) . . . . ?
C25 C24 C28 C281 123.2(6) . . . . ?
C25 C26 C29 C291 -116.7(5) . . . . ?
C21 C26 C29 C291 61.3(6) . . . . ?
C25 C26 C29 C292 121.8(5) . . . . ?
C21 C26 C29 C292 -60.2(6) . . . . ?
C25 C26 C29 C293 3.1(7) . . . . ?
C21 C26 C29 C293 -179.0(5) . . . . ?
Al1 O3 C31 C32 21.6(8) . . . . ?
Al1 O3 C31 C36 -159.9(5) . . . . ?
O3 C31 C32 C33 -177.5(4) . . . . ?
C36 C31 C32 C33 3.9(6) . . . . ?
O3 C31 C32 C37 3.5(6) . . . . ?
C36 C31 C32 C37 -175.0(4) . . . . ?
C31 C32 C33 C34 -1.7(6) . . . . ?
C37 C32 C33 C34 177.2(4) . . . . ?
C32 C33 C34 C35 -0.8(6) . . . . ?
C32 C33 C34 C38 177.7(4) . . . . ?
C33 C34 C35 C36 1.2(7) . . . . ?
C38 C34 C35 C36 -177.3(4) . . . . ?
C34 C35 C36 C31 0.9(7) . . . . ?
C34 C35 C36 C39 179.0(4) . . . . ?
O3 C31 C36 C35 178.0(4) . . . . ?
C32 C31 C36 C35 -3.5(6) . . . . ?
O3 C31 C36 C39 -0.1(6) . . . . ?
C32 C31 C36 C39 178.5(4) . . . . ?
C33 C32 C37 C47 -113.3(4) . . . . ?
C31 C32 C37 C47 65.6(5) . . . . ?
C33 C34 C38 C383 -89.5(6) . . . . ?
C35 C34 C38 C383 89.0(6) . . . . ?
C33 C34 C38 C382 149.1(6) . . . . ?
C35 C34 C38 C382 -32.4(7) . . . . ?
C33 C34 C38 C381 29.6(7) . . . . ?
C35 C34 C38 C381 -152.0(6) . . . . ?
C35 C36 C39 C392 -112.2(5) . . . . ?
C31 C36 C39 C392 65.7(5) . . . . ?
C35 C36 C39 C391 125.8(5) . . . . ?
C31 C36 C39 C391 -56.2(6) . . . . ?
C35 C36 C39 C393 6.5(6) . . . . ?
C31 C36 C39 C393 -175.5(4) . . . . ?
Al1 O4 C41 C42 52.6(5) . . . . ?
Al1 O4 C41 C46 -128.7(4) . . . . ?
O4 C41 C42 C43 -179.3(3) . . . . ?
C46 C41 C42 C43 2.0(6) . . . . ?
O4 C41 C42 C47 -2.3(5) . . . . ?
C46 C41 C42 C47 179.0(3) . . . . ?
C41 C42 C43 C44 -0.8(6) . . . . ?
C47 C42 C43 C44 -177.8(4) . . . . ?
C42 C43 C44 C45 -0.6(6) . . . . ?
C42 C43 C44 C48 178.6(4) . . . . ?
C43 C44 C45 C46 1.0(6) . . . . ?
C48 C44 C45 C46 -178.2(4) . . . . ?
C44 C45 C46 C41 0.1(6) . . . . ?
C44 C45 C46 C49 178.0(4) . . . . ?
O4 C41 C46 C45 179.7(3) . . . . ?
C42 C41 C46 C45 -1.6(6) . . . . ?
O4 C41 C46 C49 1.9(6) . . . . ?
C42 C41 C46 C49 -179.4(4) . . . . ?
C43 C42 C47 C37 -120.3(4) . . . . ?
C41 C42 C47 C37 62.7(5) . . . . ?
C32 C37 C47 C42 -161.2(3) . . . . ?
C43 C44 C48 C485 0.4(14) . . . . ?
C45 C44 C48 C485 179.6(13) . . . . ?
C43 C44 C48 C482 -177.0(6) . . . . ?
C45 C44 C48 C482 2.1(8) . . . . ?
C43 C44 C48 C481 58.3(7) . . . . ?
C45 C44 C48 C481 -122.6(6) . . . . ?
C43 C44 C48 C484 -126.8(10) . . . . ?
C45 C44 C48 C484 52.3(11) . . . . ?
C43 C44 C48 C483 -58.0(7) . . . . ?
C45 C44 C48 C483 121.1(6) . . . . ?
C43 C44 C48 C486 123.7(12) . . . . ?
C45 C44 C48 C486 -57.2(12) . . . . ?
C45 C46 C49 C491 2.7(6) . . . . ?
C41 C46 C49 C491 -179.6(4) . . . . ?
C45 C46 C49 C493 -117.2(4) . . . . ?
C41 C46 C49 C493 60.5(5) . . . . ?
C45 C46 C49 C492 121.9(4) . . . . ?
C41 C46 C49 C492 -60.4(5) . . . . ?
C54 O5 C51 C52 0.9(14) . . . . ?
Na1 O5 C51 C52 180.0(6) . . . . ?
O5 C51 C52 C53 -18.4(13) . . . . ?
C51 C52 C53 C54 27.3(15) . . . . ?
C51 O5 C54 C53 18.7(18) . . . . ?
Na1 O5 C54 C53 -160.0(8) . . . . ?
C52 C53 C54 O5 -29.3(18) . . . . ?
C64 O6 C61 C62 -5.8(7) . . . . ?
Na1 O6 C61 C62 172.7(4) . . . . ?
O6 C61 C62 C63 22.4(7) . . . . ?
C61 C62 C63 C64 -30.1(7) . . . . ?
C61 O6 C64 C63 -13.8(7) . . . . ?
Na1 O6 C64 C63 167.6(4) . . . . ?
C62 C63 C64 O6 27.5(7) . . . . ?
C74 O7 C71 C72 -9.8(9) . . . . ?
Na1 O7 C71 C72 175.2(5) . . . . ?
O7 C71 C72 C73 8.3(11) . . . . ?
C71 C72 C73 C74 -4.1(12) . . . . ?
C71 O7 C74 C73 7.5(9) . . . . ?
Na1 O7 C74 C73 -177.1(5) . . . . ?
C72 C73 C74 O7 -1.9(11) . . . . ?
C84 O8 C81 C82 -11.6(11) . . . . ?
Na1 O8 C81 C82 176.2(5) . . . . ?
O8 C81 C82 C83 17.7(12) . . . . ?
C81 C82 C83 C84 -16.6(16) . . . . ?
C81 O8 C84 C83 1.1(15) . . . . ?
Na1 O8 C84 C83 173.5(10) . . . . ?
C82 C83 C84 O8 10.3(18) . . . . ?
C15 C14 C18 C184 -115.6(8) . . . . ?
C13 C14 C18 C184 63.8(8) . . . . ?
C15 C14 C18 C182 -170.0(14) . . . . ?
C13 C14 C18 C182 9.5(15) . . . . ?
C15 C14 C18 C185 10.3(8) . . . . ?
C13 C14 C18 C185 -170.2(7) . . . . ?
C15 C14 C18 C181 61.0(10) . . . . ?
C13 C14 C18 C181 -119.6(10) . . . . ?
C15 C14 C18 C186 127.9(8) . . . . ?
C13 C14 C18 C186 -52.6(8) . . . . ?
C15 C14 C18 C183 -51.6(10) . . . . ?
C13 C14 C18 C183 127.9(9) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        22.72
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.048

# start Validation Reply Form
_vrf_THETM01_tis15               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE:  The structure suffers from some disorder in the peripherical
t-Bu groups of the anion. As a consequence the resolution is with 0.92 A
rather low. This is a drawback of the structure, but it's perfectly
explainable by the non rigidity of the ligand and as this just a
characteristic of this material and not a fault or something we could avoid.
;
_database_code_depnum_ccdc_archive 'CCDC 999514'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_tis16

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            NBu4-Aletbat
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C77 H126 Al Cl2 N O4'
_chemical_formula_weight         1227.67

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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   24.3711(15)
_cell_length_b                   24.6465(15)
_cell_length_c                   25.3492(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     15226.3(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3810
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      25.05

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.071
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5392
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9708
_exptl_absorpt_correction_T_max  0.9958
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89697
_diffrn_reflns_av_R_equivalents  0.1334
_diffrn_reflns_av_sigmaI/netI    0.0752
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         20.82
_reflns_number_total             7971
_reflns_number_gt                4935
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0803P)²+32.5150P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7971
_refine_ls_number_parameters     785
_refine_ls_number_restraints     1002
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.0788
_refine_ls_wR_factor_ref         0.2123
_refine_ls_wR_factor_gt          0.1755
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      0.998
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.35913(7) 0.12534(6) 0.60837(7) 0.0320(4) Uani 1 1 d U . .
O1 O 0.39870(15) 0.08657(14) 0.65036(14) 0.0411(10) Uani 1 1 d U . .
O2 O 0.31456(14) 0.09156(14) 0.56580(14) 0.0359(9) Uani 1 1 d U . .
O3 O 0.31950(14) 0.16653(14) 0.64800(14) 0.0383(10) Uani 1 1 d U . .
O4 O 0.40484(14) 0.15452(14) 0.56535(14) 0.0365(9) Uani 1 1 d U . .
C11 C 0.4223(2) 0.0414(2) 0.6697(2) 0.0333(13) Uani 1 1 d U . .
C12 C 0.4051(2) -0.0092(2) 0.6523(2) 0.0323(13) Uani 1 1 d U . .
C13 C 0.4300(2) -0.0558(2) 0.6720(2) 0.0361(14) Uani 1 1 d U . .
H13 H 0.4174 -0.0903 0.6602 0.043 Uiso 1 1 calc R . .
C14 C 0.4719(2) -0.0537(2) 0.7079(2) 0.0390(14) Uani 1 1 d U B .
C15 C 0.4879(2) -0.0026(2) 0.7256(2) 0.0398(14) Uani 1 1 d U . .
H15 H 0.5165 -0.0005 0.7510 0.048 Uiso 1 1 calc R . .
C16 C 0.4643(2) 0.0452(2) 0.7082(2) 0.0370(14) Uani 1 1 d U . .
C17 C 0.3585(2) -0.0136(2) 0.6131(2) 0.0375(14) Uani 1 1 d U . .
H17A H 0.3552 -0.0517 0.6012 0.045 Uiso 1 1 calc R . .
H17B H 0.3669 0.0090 0.5818 0.045 Uiso 1 1 calc R . .
C19 C 0.4825(2) 0.1013(2) 0.7309(2) 0.0455(15) Uani 1 1 d DU . .
C21 C 0.2676(2) 0.0626(2) 0.5631(2) 0.0297(13) Uani 1 1 d U . .
C22 C 0.2599(2) 0.0185(2) 0.5979(2) 0.0327(13) Uani 1 1 d U . .
C23 C 0.2099(2) -0.0077(2) 0.5977(2) 0.0338(14) Uani 1 1 d U . .
H23 H 0.2046 -0.0367 0.6218 0.041 Uiso 1 1 calc R . .
C24 C 0.1670(2) 0.0058(2) 0.5646(2) 0.0349(14) Uani 1 1 d U . .
C25 C 0.1774(2) 0.0477(2) 0.5285(2) 0.0361(14) Uani 1 1 d U . .
H25 H 0.1491 0.0573 0.5045 0.043 Uiso 1 1 calc R . .
C26 C 0.2269(2) 0.0761(2) 0.5260(2) 0.0339(13) Uani 1 1 d U . .
C27 C 0.3040(2) 0.0047(2) 0.6369(2) 0.0346(14) Uani 1 1 d U . .
H27A H 0.2903 -0.0245 0.6602 0.041 Uiso 1 1 calc R . .
H27B H 0.3109 0.0369 0.6592 0.041 Uiso 1 1 calc R . .
C28 C 0.1093(2) -0.0178(2) 0.5728(2) 0.0397(14) Uani 1 1 d DU . .
C29 C 0.2354(2) 0.1227(2) 0.4861(2) 0.0349(14) Uani 1 1 d DU . .
C31 C 0.3052(2) 0.2113(2) 0.6755(2) 0.0345(13) Uani 1 1 d U . .
C32 C 0.3374(2) 0.2584(2) 0.6704(2) 0.0358(14) Uani 1 1 d U . .
C33 C 0.3216(2) 0.3061(2) 0.6960(2) 0.0401(15) Uani 1 1 d U . .
H33 H 0.3435 0.3378 0.6923 0.048 Uiso 1 1 calc R . .
C34 C 0.2742(3) 0.3079(2) 0.7268(2) 0.0432(15) Uani 1 1 d U . .
C35 C 0.2447(2) 0.2599(2) 0.7324(2) 0.0444(15) Uani 1 1 d U . .
H35 H 0.2130 0.2603 0.7541 0.053 Uiso 1 1 calc R . .
C36 C 0.2589(2) 0.2113(2) 0.7080(2) 0.0377(14) Uani 1 1 d U . .
C37 C 0.3876(2) 0.2582(2) 0.6355(2) 0.0364(14) Uani 1 1 d U . .
H37A H 0.4087 0.2245 0.6417 0.044 Uiso 1 1 calc R . .
H37B H 0.4113 0.2893 0.6448 0.044 Uiso 1 1 calc R . .
C38 C 0.2238(2) 0.1604(2) 0.7166(2) 0.0483(16) Uani 1 1 d DU . .
C39 C 0.2539(3) 0.3606(2) 0.7528(2) 0.0530(16) Uani 1 1 d DU . .
C41 C 0.4317(2) 0.1911(2) 0.5362(2) 0.0314(13) Uani 1 1 d U . .
C42 C 0.4172(2) 0.2459(2) 0.5395(2) 0.0313(13) Uani 1 1 d U . .
C43 C 0.4441(2) 0.2838(2) 0.5085(2) 0.0379(14) Uani 1 1 d U . .
H43 H 0.4337 0.3209 0.5111 0.045 Uiso 1 1 calc R . .
C44 C 0.4856(2) 0.2695(2) 0.4736(2) 0.0420(15) Uani 1 1 d U . .
C45 C 0.4993(2) 0.2142(2) 0.4719(2) 0.0404(15) Uani 1 1 d U . .
H45 H 0.5276 0.2033 0.4484 0.048 Uiso 1 1 calc R . .
C46 C 0.4743(2) 0.1744(2) 0.5021(2) 0.0347(13) Uani 1 1 d U . .
C47 C 0.3721(2) 0.2617(2) 0.5766(2) 0.0361(14) Uani 1 1 d U . .
H47A H 0.3400 0.2380 0.5701 0.043 Uiso 1 1 calc R . .
H47B H 0.3608 0.2994 0.5686 0.043 Uiso 1 1 calc R . .
C48 C 0.5161(2) 0.3112(2) 0.4398(2) 0.0522(17) Uani 1 1 d DU . .
C49 C 0.4919(2) 0.1148(2) 0.4969(2) 0.0410(15) Uani 1 1 d DU . .
N1 N 0.23425(19) -0.11504(19) 0.43959(18) 0.0514(13) Uani 1 1 d DU . .
C51 C 0.2370(3) -0.1238(3) 0.4992(2) 0.0642(19) Uani 1 1 d DU . .
H51A H 0.2393 -0.0878 0.5165 0.077 Uiso 1 1 calc R . .
H51B H 0.2022 -0.1408 0.5107 0.077 Uiso 1 1 calc R . .
C52 C 0.2839(2) -0.1581(3) 0.5189(2) 0.0548(17) Uani 1 1 d DU . .
H52A H 0.2840 -0.1933 0.5001 0.066 Uiso 1 1 calc R . .
H52B H 0.3191 -0.1395 0.5113 0.066 Uiso 1 1 calc R . .
C53 C 0.2792(3) -0.1680(3) 0.5774(2) 0.0625(19) Uani 1 1 d DU . .
H53A H 0.2763 -0.1326 0.5956 0.075 Uiso 1 1 calc R . .
H53B H 0.2449 -0.1883 0.5843 0.075 Uiso 1 1 calc R . .
C54 C 0.3263(3) -0.1989(3) 0.6006(3) 0.065(2) Uani 1 1 d DU . .
H54A H 0.3203 -0.2038 0.6386 0.098 Uiso 1 1 calc R . .
H54B H 0.3604 -0.1786 0.5949 0.098 Uiso 1 1 calc R . .
H54C H 0.3290 -0.2345 0.5836 0.098 Uiso 1 1 calc R . .
C61 C 0.2253(2) -0.1681(2) 0.4102(2) 0.0514(17) Uani 1 1 d DU A .
H61A H 0.2235 -0.1601 0.3719 0.062 Uiso 1 1 calc R . .
H61B H 0.2576 -0.1917 0.4161 0.062 Uiso 1 1 calc R . .
C62 C 0.1747(3) -0.1991(3) 0.4252(3) 0.082(2) Uani 1 1 d DU . .
H62A H 0.1782 -0.2109 0.4624 0.098 Uiso 0.663(13) 1 calc PR A 1
H62B H 0.1427 -0.1745 0.4230 0.098 Uiso 0.663(13) 1 calc PR A 1
H62C H 0.1421 -0.1752 0.4250 0.098 Uiso 0.337(13) 1 calc PR A 2
H62D H 0.1787 -0.2152 0.4608 0.098 Uiso 0.337(13) 1 calc PR A 2
C63 C 0.1641(6) -0.2478(5) 0.3915(7) 0.081(6) Uani 0.663(13) 1 d PDU A 1
H63A H 0.1988 -0.2681 0.3863 0.097 Uiso 0.663(13) 1 calc PR A 1
H63B H 0.1378 -0.2722 0.4097 0.097 Uiso 0.663(13) 1 calc PR A 1
C64 C 0.1418(5) -0.2321(5) 0.3405(4) 0.089(5) Uani 0.663(13) 1 d PDU A 1
H64A H 0.1380 -0.2643 0.3181 0.133 Uiso 0.663(13) 1 calc PR A 1
H64B H 0.1667 -0.2061 0.3236 0.133 Uiso 0.663(13) 1 calc PR A 1
H64C H 0.1058 -0.2152 0.3455 0.133 Uiso 0.663(13) 1 calc PR A 1
C71 C 0.1869(3) -0.0758(3) 0.4310(2) 0.0604(18) Uani 1 1 d DU . .
H71A H 0.1527 -0.0934 0.4433 0.072 Uiso 1 1 calc R . .
H71B H 0.1930 -0.0434 0.4532 0.072 Uiso 1 1 calc R . .
C72 C 0.1788(3) -0.0575(3) 0.3743(3) 0.070(2) Uani 1 1 d DU . .
H72A H 0.1725 -0.0895 0.3514 0.084 Uiso 1 1 calc R . .
H72B H 0.2121 -0.0386 0.3617 0.084 Uiso 1 1 calc R . .
C73 C 0.1289(3) -0.0189(3) 0.3709(3) 0.090(3) Uani 1 1 d DU . .
H73A H 0.0947 -0.0398 0.3759 0.107 Uiso 1 1 calc R . .
H73B H 0.1313 0.0084 0.3995 0.107 Uiso 1 1 calc R . .
C74 C 0.1273(4) 0.0089(4) 0.3195(4) 0.131(4) Uani 1 1 d DU . .
H74A H 0.0955 0.0332 0.3183 0.197 Uiso 1 1 calc R . .
H74B H 0.1243 -0.0180 0.2912 0.197 Uiso 1 1 calc R . .
H74C H 0.1610 0.0301 0.3147 0.197 Uiso 1 1 calc R . .
C81 C 0.2877(2) -0.0924(2) 0.4187(3) 0.0602(18) Uani 1 1 d DU . .
H81A H 0.3174 -0.1183 0.4271 0.072 Uiso 1 1 calc R . .
H81B H 0.2851 -0.0898 0.3799 0.072 Uiso 1 1 calc R . .
C82 C 0.3033(3) -0.0375(3) 0.4402(4) 0.101(3) Uani 1 1 d DU . .
H82A H 0.3064 -0.0391 0.4791 0.121 Uiso 1 1 calc R . .
H82B H 0.2748 -0.0104 0.4311 0.121 Uiso 1 1 calc R . .
C83 C 0.3583(4) -0.0211(4) 0.4160(6) 0.173(6) Uani 1 1 d DU . .
H83A H 0.3708 0.0126 0.4335 0.207 Uiso 1 1 calc R . .
H83B H 0.3854 -0.0498 0.4242 0.207 Uiso 1 1 calc R . .
C84 C 0.3588(6) -0.0120(6) 0.3594(6) 0.229(9) Uani 1 1 d DU . .
H84A H 0.3960 -0.0023 0.3482 0.344 Uiso 1 1 calc R . .
H84B H 0.3335 0.0175 0.3506 0.344 Uiso 1 1 calc R . .
H84C H 0.3473 -0.0452 0.3412 0.344 Uiso 1 1 calc R . .
C18 C 0.5007(2) -0.1058(2) 0.7281(2) 0.0503(16) Uani 1 1 d DU . .
C181 C 0.5319(6) -0.1002(5) 0.7792(5) 0.066(3) Uani 0.566(11) 1 d PDU B 1
H18A H 0.5485 -0.1351 0.7884 0.098 Uiso 0.566(11) 1 calc PR B 1
H18B H 0.5067 -0.0890 0.8073 0.098 Uiso 0.566(11) 1 calc PR B 1
H18C H 0.5607 -0.0728 0.7751 0.098 Uiso 0.566(11) 1 calc PR B 1
C182 C 0.5426(6) -0.1236(6) 0.6853(5) 0.077(3) Uani 0.566(11) 1 d PDU B 1
H18D H 0.5237 -0.1283 0.6515 0.116 Uiso 0.566(11) 1 calc PR B 1
H18E H 0.5596 -0.1580 0.6958 0.116 Uiso 0.566(11) 1 calc PR B 1
H18F H 0.5711 -0.0958 0.6816 0.116 Uiso 0.566(11) 1 calc PR B 1
C183 C 0.4591(5) -0.1515(5) 0.7328(7) 0.075(3) Uani 0.566(11) 1 d PDU B 1
H18G H 0.4388 -0.1550 0.6996 0.113 Uiso 0.566(11) 1 calc PR B 1
H18H H 0.4334 -0.1434 0.7615 0.113 Uiso 0.566(11) 1 calc PR B 1
H18I H 0.4782 -0.1856 0.7404 0.113 Uiso 0.566(11) 1 calc PR B 1
C191 C 0.4336(2) 0.1304(2) 0.7562(2) 0.0588(18) Uani 1 1 d DU . .
H19A H 0.4047 0.1354 0.7298 0.088 Uiso 1 1 calc R . .
H19B H 0.4454 0.1659 0.7694 0.088 Uiso 1 1 calc R . .
H19C H 0.4195 0.1086 0.7855 0.088 Uiso 1 1 calc R . .
C192 C 0.5268(3) 0.0943(3) 0.7730(2) 0.0632(19) Uani 1 1 d DU . .
H19D H 0.5376 0.1300 0.7865 0.095 Uiso 1 1 calc R . .
H19E H 0.5588 0.0764 0.7574 0.095 Uiso 1 1 calc R . .
H19F H 0.5125 0.0721 0.8019 0.095 Uiso 1 1 calc R . .
C193 C 0.5064(3) 0.1373(3) 0.6870(2) 0.0597(18) Uani 1 1 d DU . .
H19G H 0.4788 0.1424 0.6593 0.090 Uiso 1 1 calc R . .
H19H H 0.5389 0.1199 0.6720 0.090 Uiso 1 1 calc R . .
H19I H 0.5166 0.1727 0.7018 0.090 Uiso 1 1 calc R . .
C281 C 0.1110(3) -0.0787(2) 0.5811(3) 0.0594(19) Uani 1 1 d DU . .
H28A H 0.1357 -0.0872 0.6105 0.089 Uiso 1 1 calc R . .
H28B H 0.1245 -0.0963 0.5489 0.089 Uiso 1 1 calc R . .
H28C H 0.0741 -0.0920 0.5891 0.089 Uiso 1 1 calc R . .
C282 C 0.0851(3) 0.0089(3) 0.6221(2) 0.0629(19) Uani 1 1 d DU . .
H28D H 0.0834 0.0483 0.6170 0.094 Uiso 1 1 calc R . .
H28E H 0.1084 0.0008 0.6526 0.094 Uiso 1 1 calc R . .
H28F H 0.0481 -0.0052 0.6284 0.094 Uiso 1 1 calc R . .
C283 C 0.0705(2) -0.0054(3) 0.5268(3) 0.066(2) Uani 1 1 d DU . .
H28G H 0.0687 0.0339 0.5212 0.100 Uiso 1 1 calc R . .
H28H H 0.0337 -0.0191 0.5351 0.100 Uiso 1 1 calc R . .
H28I H 0.0841 -0.0230 0.4947 0.100 Uiso 1 1 calc R . .
C291 C 0.2892(2) 0.1159(3) 0.4557(2) 0.0524(17) Uani 1 1 d DU . .
H29A H 0.2936 0.1461 0.4309 0.079 Uiso 1 1 calc R . .
H29B H 0.2885 0.0816 0.4361 0.079 Uiso 1 1 calc R . .
H29C H 0.3201 0.1157 0.4805 0.079 Uiso 1 1 calc R . .
C292 C 0.2364(3) 0.1767(2) 0.5160(2) 0.0529(17) Uani 1 1 d DU . .
H29D H 0.2418 0.2065 0.4910 0.079 Uiso 1 1 calc R . .
H29E H 0.2665 0.1764 0.5416 0.079 Uiso 1 1 calc R . .
H29F H 0.2014 0.1817 0.5345 0.079 Uiso 1 1 calc R . .
C293 C 0.1890(2) 0.1255(3) 0.4452(2) 0.0515(17) Uani 1 1 d DU . .
H29G H 0.1959 0.1556 0.4209 0.077 Uiso 1 1 calc R . .
H29H H 0.1540 0.1313 0.4633 0.077 Uiso 1 1 calc R . .
H29I H 0.1876 0.0914 0.4254 0.077 Uiso 1 1 calc R . .
C381 C 0.2598(3) 0.1153(2) 0.7401(3) 0.0632(19) Uani 1 1 d DU . .
H38A H 0.2376 0.0826 0.7455 0.095 Uiso 1 1 calc R . .
H38B H 0.2748 0.1274 0.7740 0.095 Uiso 1 1 calc R . .
H38C H 0.2900 0.1071 0.7158 0.095 Uiso 1 1 calc R . .
C382 C 0.1988(2) 0.1411(3) 0.6643(2) 0.0606(19) Uani 1 1 d DU . .
H38D H 0.1766 0.1086 0.6706 0.091 Uiso 1 1 calc R . .
H38E H 0.2283 0.1326 0.6394 0.091 Uiso 1 1 calc R . .
H38F H 0.1755 0.1699 0.6497 0.091 Uiso 1 1 calc R . .
C383 C 0.1758(3) 0.1699(3) 0.7552(3) 0.072(2) Uani 1 1 d DU . .
H38G H 0.1548 0.1362 0.7592 0.108 Uiso 1 1 calc R . .
H38H H 0.1518 0.1985 0.7414 0.108 Uiso 1 1 calc R . .
H38I H 0.1903 0.1809 0.7896 0.108 Uiso 1 1 calc R . .
C391 C 0.1972(3) 0.3744(3) 0.7312(3) 0.089(3) Uani 1 1 d DU . .
H39A H 0.1993 0.3788 0.6928 0.134 Uiso 1 1 calc R . .
H39B H 0.1842 0.4082 0.7472 0.134 Uiso 1 1 calc R . .
H39C H 0.1716 0.3450 0.7397 0.134 Uiso 1 1 calc R . .
C392 C 0.2528(4) 0.3545(3) 0.8117(2) 0.130(4) Uani 1 1 d DU . .
H39D H 0.2394 0.3882 0.8277 0.195 Uiso 1 1 calc R . .
H39E H 0.2899 0.3468 0.8246 0.195 Uiso 1 1 calc R . .
H39F H 0.2283 0.3245 0.8213 0.195 Uiso 1 1 calc R . .
C393 C 0.2902(3) 0.4096(3) 0.7390(3) 0.084(2) Uani 1 1 d DU . .
H39G H 0.2911 0.4145 0.7007 0.127 Uiso 1 1 calc R . .
H39H H 0.3275 0.4033 0.7521 0.127 Uiso 1 1 calc R . .
H39I H 0.2751 0.4423 0.7556 0.127 Uiso 1 1 calc R . .
C481 C 0.5676(3) 0.3279(3) 0.4682(3) 0.110(3) Uani 1 1 d DU . .
H48A H 0.5897 0.2956 0.4758 0.165 Uiso 1 1 calc R . .
H48B H 0.5579 0.3460 0.5013 0.165 Uiso 1 1 calc R . .
H48C H 0.5887 0.3528 0.4459 0.165 Uiso 1 1 calc R . .
C482 C 0.4811(3) 0.3605(2) 0.4275(3) 0.066(2) Uani 1 1 d DU . .
H48D H 0.4480 0.3491 0.4085 0.100 Uiso 1 1 calc R . .
H48E H 0.5021 0.3859 0.4055 0.100 Uiso 1 1 calc R . .
H48F H 0.4705 0.3785 0.4604 0.100 Uiso 1 1 calc R . .
C483 C 0.5328(3) 0.2869(3) 0.3859(3) 0.093(3) Uani 1 1 d DU . .
H48G H 0.5560 0.2550 0.3916 0.140 Uiso 1 1 calc R . .
H48H H 0.5533 0.3141 0.3656 0.140 Uiso 1 1 calc R . .
H48I H 0.4998 0.2763 0.3664 0.140 Uiso 1 1 calc R . .
C491 C 0.5414(2) 0.1082(3) 0.4605(3) 0.0622(19) Uani 1 1 d DU . .
H49A H 0.5512 0.0697 0.4582 0.093 Uiso 1 1 calc R . .
H49B H 0.5724 0.1288 0.4746 0.093 Uiso 1 1 calc R . .
H49C H 0.5321 0.1218 0.4252 0.093 Uiso 1 1 calc R . .
C492 C 0.5084(3) 0.0919(2) 0.5511(2) 0.0546(17) Uani 1 1 d DU . .
H49D H 0.5195 0.0539 0.5472 0.082 Uiso 1 1 calc R . .
H49E H 0.4771 0.0942 0.5753 0.082 Uiso 1 1 calc R . .
H49F H 0.5391 0.1130 0.5653 0.082 Uiso 1 1 calc R . .
C493 C 0.4444(2) 0.0813(2) 0.4753(3) 0.0577(18) Uani 1 1 d DU . .
H49G H 0.4558 0.0433 0.4720 0.087 Uiso 1 1 calc R . .
H49H H 0.4338 0.0952 0.4405 0.087 Uiso 1 1 calc R . .
H49I H 0.4131 0.0838 0.4994 0.087 Uiso 1 1 calc R . .
C184 C 0.4767(7) -0.1584(6) 0.7096(8) 0.066(3) Uani 0.434(11) 1 d PDU B 2
H18J H 0.4979 -0.1886 0.7243 0.098 Uiso 0.434(11) 1 calc PR B 2
H18K H 0.4780 -0.1600 0.6710 0.098 Uiso 0.434(11) 1 calc PR B 2
H18L H 0.4385 -0.1611 0.7214 0.098 Uiso 0.434(11) 1 calc PR B 2
C185 C 0.4967(9) -0.1044(7) 0.7894(4) 0.077(3) Uani 0.434(11) 1 d PDU B 2
H18M H 0.5129 -0.0707 0.8026 0.116 Uiso 0.434(11) 1 calc PR B 2
H18N H 0.5165 -0.1355 0.8042 0.116 Uiso 0.434(11) 1 calc PR B 2
H18O H 0.4581 -0.1062 0.8001 0.116 Uiso 0.434(11) 1 calc PR B 2
C186 C 0.5617(5) -0.1015(7) 0.7144(9) 0.075(3) Uani 0.434(11) 1 d PDU B 2
H18P H 0.5760 -0.0665 0.7267 0.113 Uiso 0.434(11) 1 calc PR B 2
H18Q H 0.5665 -0.1043 0.6761 0.113 Uiso 0.434(11) 1 calc PR B 2
H18R H 0.5818 -0.1310 0.7317 0.113 Uiso 0.434(11) 1 calc PR B 2
C63B C 0.1697(14) -0.2434(16) 0.3833(16) 0.12(2) Uiso 0.337(13) 1 d PDU A 2
H63C H 0.1760 -0.2257 0.3487 0.148 Uiso 0.337(13) 1 calc PR A 2
H63D H 0.2007 -0.2687 0.3889 0.148 Uiso 0.337(13) 1 calc PR A 2
C64B C 0.1207(8) -0.2766(8) 0.3776(9) 0.074(9) Uiso 0.337(13) 1 d PDU A 2
H64D H 0.1267 -0.3037 0.3500 0.111 Uiso 0.337(13) 1 calc PR A 2
H64E H 0.0896 -0.2535 0.3680 0.111 Uiso 0.337(13) 1 calc PR A 2
H64F H 0.1129 -0.2949 0.4111 0.111 Uiso 0.337(13) 1 calc PR A 2
C91 C 0.4415(3) -0.2558(3) 0.9025(3) 0.079(2) Uani 1 1 d DU . .
H91A H 0.4636 -0.2492 0.9347 0.095 Uiso 1 1 calc R . .
H91B H 0.4604 -0.2841 0.8816 0.095 Uiso 1 1 calc R . .
Cl1 Cl 0.43879(18) -0.1988(2) 0.86725(19) 0.283(3) Uani 1 1 d DU . .
Cl2 Cl 0.37886(11) -0.27901(12) 0.92033(17) 0.1702(15) Uani 1 1 d DU . .


_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 O4 1.717(4) . ?
Al1 O3 1.724(4) . ?
Al1 O1 1.725(4) . ?
Al1 O2 1.743(4) . ?
O1 C11 1.345(6) . ?
O2 C21 1.351(6) . ?
O3 C31 1.351(6) . ?
O4 C41 1.336(6) . ?
C11 C12 1.388(7) . ?
C11 C16 1.417(7) . ?
C12 C13 1.393(7) . ?
C12 C17 1.513(7) . ?
C13 C14 1.370(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(7) . ?
C14 C18 1.548(8) . ?
C15 C16 1.385(7) . ?
C15 H15 0.9500 . ?
C16 C19 1.561(8) . ?
C17 C27 1.526(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C19 C192 1.527(7) . ?
C19 C191 1.530(7) . ?
C19 C193 1.539(7) . ?
C21 C26 1.407(7) . ?
C21 C22 1.411(7) . ?
C22 C23 1.380(7) . ?
C22 C27 1.500(7) . ?
C23 C24 1.382(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.400(7) . ?
C24 C28 1.537(7) . ?
C25 C26 1.398(7) . ?
C25 H25 0.9500 . ?
C26 C29 1.544(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C281 1.517(7) . ?
C28 C282 1.532(7) . ?
C28 C283 1.532(7) . ?
C29 C292 1.531(7) . ?
C29 C291 1.532(7) . ?
C29 C293 1.535(7) . ?
C31 C36 1.398(7) . ?
C31 C32 1.406(7) . ?
C32 C33 1.397(7) . ?
C32 C37 1.509(7) . ?
C33 C34 1.396(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(8) . ?
C34 C39 1.539(8) . ?
C35 C36 1.391(8) . ?
C35 H35 0.9500 . ?
C36 C38 1.534(8) . ?
C37 C47 1.542(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C382 1.534(7) . ?
C38 C381 1.537(7) . ?
C38 C383 1.542(7) . ?
C39 C392 1.503(7) . ?
C39 C391 1.525(7) . ?
C39 C393 1.535(8) . ?
C41 C42 1.398(7) . ?
C41 C46 1.414(7) . ?
C42 C43 1.387(7) . ?
C42 C47 1.500(7) . ?
C43 C44 1.390(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.404(7) . ?
C44 C48 1.531(8) . ?
C45 C46 1.384(7) . ?
C45 H45 0.9500 . ?
C46 C49 1.535(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C481 1.503(7) . ?
C48 C482 1.518(7) . ?
C48 C483 1.547(8) . ?
C49 C493 1.525(7) . ?
C49 C491 1.528(7) . ?
C49 C492 1.538(7) . ?
N1 C81 1.512(7) . ?
N1 C71 1.521(7) . ?
N1 C61 1.521(6) . ?
N1 C51 1.528(7) . ?
C51 C52 1.508(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.508(7) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.497(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C61 C62 1.499(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.497(10) . ?
C62 C63B 1.530(15) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 H62C 0.9900 . ?
C62 H62D 0.9900 . ?
C63 C64 1.455(16) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C71 C72 1.519(8) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.546(8) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.474(9) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C81 C82 1.507(8) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.529(11) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.451(13) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C18 C184 1.498(11) . ?
C18 C181 1.508(9) . ?
C18 C183 1.521(10) . ?
C18 C186 1.532(11) . ?
C18 C182 1.554(10) . ?
C18 C185 1.558(11) . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
C183 H18G 0.9800 . ?
C183 H18H 0.9800 . ?
C183 H18I 0.9800 . ?
C191 H19A 0.9800 . ?
C191 H19B 0.9800 . ?
C191 H19C 0.9800 . ?
C192 H19D 0.9800 . ?
C192 H19E 0.9800 . ?
C192 H19F 0.9800 . ?
C193 H19G 0.9800 . ?
C193 H19H 0.9800 . ?
C193 H19I 0.9800 . ?
C281 H28A 0.9800 . ?
C281 H28B 0.9800 . ?
C281 H28C 0.9800 . ?
C282 H28D 0.9800 . ?
C282 H28E 0.9800 . ?
C282 H28F 0.9800 . ?
C283 H28G 0.9800 . ?
C283 H28H 0.9800 . ?
C283 H28I 0.9800 . ?
C291 H29A 0.9800 . ?
C291 H29B 0.9800 . ?
C291 H29C 0.9800 . ?
C292 H29D 0.9800 . ?
C292 H29E 0.9800 . ?
C292 H29F 0.9800 . ?
C293 H29G 0.9800 . ?
C293 H29H 0.9800 . ?
C293 H29I 0.9800 . ?
C381 H38A 0.9800 . ?
C381 H38B 0.9800 . ?
C381 H38C 0.9800 . ?
C382 H38D 0.9800 . ?
C382 H38E 0.9800 . ?
C382 H38F 0.9800 . ?
C383 H38G 0.9800 . ?
C383 H38H 0.9800 . ?
C383 H38I 0.9800 . ?
C391 H39A 0.9800 . ?
C391 H39B 0.9800 . ?
C391 H39C 0.9800 . ?
C392 H39D 0.9800 . ?
C392 H39E 0.9800 . ?
C392 H39F 0.9800 . ?
C393 H39G 0.9800 . ?
C393 H39H 0.9800 . ?
C393 H39I 0.9800 . ?
C481 H48A 0.9800 . ?
C481 H48B 0.9800 . ?
C481 H48C 0.9800 . ?
C482 H48D 0.9800 . ?
C482 H48E 0.9800 . ?
C482 H48F 0.9800 . ?
C483 H48G 0.9800 . ?
C483 H48H 0.9800 . ?
C483 H48I 0.9800 . ?
C491 H49A 0.9800 . ?
C491 H49B 0.9800 . ?
C491 H49C 0.9800 . ?
C492 H49D 0.9800 . ?
C492 H49E 0.9800 . ?
C492 H49F 0.9800 . ?
C493 H49G 0.9800 . ?
C493 H49H 0.9800 . ?
C493 H49I 0.9800 . ?
C184 H18J 0.9800 . ?
C184 H18K 0.9800 . ?
C184 H18L 0.9800 . ?
C185 H18M 0.9800 . ?
C185 H18N 0.9800 . ?
C185 H18O 0.9800 . ?
C186 H18P 0.9800 . ?
C186 H18Q 0.9800 . ?
C186 H18R 0.9800 . ?
C63B C64B 1.453(16) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?
C91 Cl1 1.666(7) . ?
C91 Cl2 1.692(7) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Al1 O3 119.14(18) . . ?
O4 Al1 O1 105.14(19) . . ?
O3 Al1 O1 106.25(19) . . ?
O4 Al1 O2 102.19(18) . . ?
O3 Al1 O2 107.03(19) . . ?
O1 Al1 O2 117.77(18) . . ?
C11 O1 Al1 157.2(4) . . ?
C21 O2 Al1 144.3(3) . . ?
C31 O3 Al1 157.8(4) . . ?
C41 O4 Al1 162.0(3) . . ?
O1 C11 C12 119.9(5) . . ?
O1 C11 C16 120.3(5) . . ?
C12 C11 C16 119.8(5) . . ?
C11 C12 C13 119.7(5) . . ?
C11 C12 C17 120.1(5) . . ?
C13 C12 C17 120.2(5) . . ?
C14 C13 C12 122.1(5) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C13 C14 C15 117.2(5) . . ?
C13 C14 C18 121.7(5) . . ?
C15 C14 C18 121.1(5) . . ?
C16 C15 C14 123.5(5) . . ?
C16 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
C15 C16 C11 117.5(5) . . ?
C15 C16 C19 121.2(5) . . ?
C11 C16 C19 121.2(5) . . ?
C12 C17 C27 111.8(4) . . ?
C12 C17 H17A 109.3 . . ?
C27 C17 H17A 109.3 . . ?
C12 C17 H17B 109.3 . . ?
C27 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C192 C19 C191 108.1(5) . . ?
C192 C19 C193 107.5(5) . . ?
C191 C19 C193 109.0(5) . . ?
C192 C19 C16 111.0(5) . . ?
C191 C19 C16 110.4(5) . . ?
C193 C19 C16 110.6(5) . . ?
O2 C21 C26 120.4(5) . . ?
O2 C21 C22 119.2(5) . . ?
C26 C21 C22 120.4(5) . . ?
C23 C22 C21 118.4(5) . . ?
C23 C22 C27 122.0(5) . . ?
C21 C22 C27 119.5(5) . . ?
C22 C23 C24 123.9(5) . . ?
C22 C23 H23 118.1 . . ?
C24 C23 H23 118.1 . . ?
C23 C24 C25 116.0(5) . . ?
C23 C24 C28 121.2(5) . . ?
C25 C24 C28 122.1(5) . . ?
C26 C25 C24 123.7(5) . . ?
C26 C25 H25 118.2 . . ?
C24 C25 H25 118.2 . . ?
C25 C26 C21 117.4(5) . . ?
C25 C26 C29 121.3(5) . . ?
C21 C26 C29 121.3(5) . . ?
C22 C27 C17 115.5(4) . . ?
C22 C27 H27A 108.4 . . ?
C17 C27 H27A 108.4 . . ?
C22 C27 H27B 108.4 . . ?
C17 C27 H27B 108.4 . . ?
H27A C27 H27B 107.5 . . ?
C281 C28 C282 108.9(5) . . ?
C281 C28 C283 108.7(5) . . ?
C282 C28 C283 107.3(5) . . ?
C281 C28 C24 111.6(5) . . ?
C282 C28 C24 107.5(5) . . ?
C283 C28 C24 112.8(5) . . ?
C292 C29 C291 109.4(5) . . ?
C292 C29 C293 107.8(5) . . ?
C291 C29 C293 107.2(4) . . ?
C292 C29 C26 109.0(4) . . ?
C291 C29 C26 111.3(4) . . ?
C293 C29 C26 112.1(4) . . ?
O3 C31 C36 120.8(5) . . ?
O3 C31 C32 118.9(5) . . ?
C36 C31 C32 120.3(5) . . ?
C33 C32 C31 119.9(5) . . ?
C33 C32 C37 119.9(5) . . ?
C31 C32 C37 120.2(5) . . ?
C34 C33 C32 121.0(6) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C35 C34 C33 117.2(5) . . ?
C35 C34 C39 120.6(6) . . ?
C33 C34 C39 122.2(6) . . ?
C36 C35 C34 123.9(6) . . ?
C36 C35 H35 118.0 . . ?
C34 C35 H35 118.0 . . ?
C35 C36 C31 117.6(5) . . ?
C35 C36 C38 120.1(5) . . ?
C31 C36 C38 122.3(5) . . ?
C32 C37 C47 111.7(4) . . ?
C32 C37 H37A 109.3 . . ?
C47 C37 H37A 109.3 . . ?
C32 C37 H37B 109.3 . . ?
C47 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
C382 C38 C36 110.6(5) . . ?
C382 C38 C381 109.7(5) . . ?
C36 C38 C381 109.2(5) . . ?
C382 C38 C383 107.1(5) . . ?
C36 C38 C383 112.9(5) . . ?
C381 C38 C383 107.2(5) . . ?
C392 C39 C391 111.2(6) . . ?
C392 C39 C393 108.4(6) . . ?
C391 C39 C393 105.4(6) . . ?
C392 C39 C34 110.3(5) . . ?
C391 C39 C34 109.0(5) . . ?
C393 C39 C34 112.5(5) . . ?
O4 C41 C42 119.7(5) . . ?
O4 C41 C46 120.2(5) . . ?
C42 C41 C46 120.1(5) . . ?
C43 C42 C41 120.0(5) . . ?
C43 C42 C47 121.7(5) . . ?
C41 C42 C47 118.3(5) . . ?
C42 C43 C44 122.2(5) . . ?
C42 C43 H43 118.9 . . ?
C44 C43 H43 118.9 . . ?
C43 C44 C45 116.1(5) . . ?
C43 C44 C48 122.5(5) . . ?
C45 C44 C48 121.4(5) . . ?
C46 C45 C44 124.5(5) . . ?
C46 C45 H45 117.8 . . ?
C44 C45 H45 117.8 . . ?
C45 C46 C41 117.2(5) . . ?
C45 C46 C49 120.5(5) . . ?
C41 C46 C49 122.3(5) . . ?
C42 C47 C37 114.3(4) . . ?
C42 C47 H47A 108.7 . . ?
C37 C47 H47A 108.7 . . ?
C42 C47 H47B 108.7 . . ?
C37 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
C481 C48 C482 110.5(6) . . ?
C481 C48 C44 108.7(5) . . ?
C482 C48 C44 112.4(5) . . ?
C481 C48 C483 107.9(6) . . ?
C482 C48 C483 106.0(5) . . ?
C44 C48 C483 111.2(5) . . ?
C493 C49 C491 108.8(5) . . ?
C493 C49 C46 109.7(4) . . ?
C491 C49 C46 112.0(5) . . ?
C493 C49 C492 108.7(5) . . ?
C491 C49 C492 107.1(5) . . ?
C46 C49 C492 110.4(5) . . ?
C81 N1 C71 111.6(5) . . ?
C81 N1 C61 105.7(4) . . ?
C71 N1 C61 111.5(5) . . ?
C81 N1 C51 111.1(5) . . ?
C71 N1 C51 105.3(4) . . ?
C61 N1 C51 111.7(5) . . ?
C52 C51 N1 116.1(5) . . ?
C52 C51 H51A 108.3 . . ?
N1 C51 H51A 108.3 . . ?
C52 C51 H51B 108.3 . . ?
N1 C51 H51B 108.3 . . ?
H51A C51 H51B 107.4 . . ?
C53 C52 C51 111.0(5) . . ?
C53 C52 H52A 109.4 . . ?
C51 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C54 C53 C52 114.3(5) . . ?
C54 C53 H53A 108.7 . . ?
C52 C53 H53A 108.7 . . ?
C54 C53 H53B 108.7 . . ?
C52 C53 H53B 108.7 . . ?
H53A C53 H53B 107.6 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C62 C61 N1 115.6(5) . . ?
C62 C61 H61A 108.4 . . ?
N1 C61 H61A 108.4 . . ?
C62 C61 H61B 108.4 . . ?
N1 C61 H61B 108.4 . . ?
H61A C61 H61B 107.5 . . ?
C63 C62 C61 114.0(9) . . ?
C63 C62 C63B 10(2) . . ?
C61 C62 C63B 104.7(12) . . ?
C63 C62 H62A 108.8 . . ?
C61 C62 H62A 108.8 . . ?
C63B C62 H62A 117.3 . . ?
C63 C62 H62B 108.8 . . ?
C61 C62 H62B 108.8 . . ?
C63B C62 H62B 109.5 . . ?
H62A C62 H62B 107.7 . . ?
C63 C62 H62C 109.5 . . ?
C61 C62 H62C 110.8 . . ?
C63B C62 H62C 110.8 . . ?
H62A C62 H62C 104.6 . . ?
H62B C62 H62C 3.2 . . ?
C63 C62 H62D 102.5 . . ?
C61 C62 H62D 110.8 . . ?
C63B C62 H62D 110.8 . . ?
H62A C62 H62D 6.5 . . ?
H62B C62 H62D 112.0 . . ?
H62C C62 H62D 108.9 . . ?
C64 C63 C62 110.9(11) . . ?
C64 C63 H63A 109.5 . . ?
C62 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 108.0 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C72 C71 N1 115.1(5) . . ?
C72 C71 H71A 108.5 . . ?
N1 C71 H71A 108.5 . . ?
C72 C71 H71B 108.5 . . ?
N1 C71 H71B 108.5 . . ?
H71A C71 H71B 107.5 . . ?
C71 C72 C73 109.8(6) . . ?
C71 C72 H72A 109.7 . . ?
C73 C72 H72A 109.7 . . ?
C71 C72 H72B 109.7 . . ?
C73 C72 H72B 109.7 . . ?
H72A C72 H72B 108.2 . . ?
C74 C73 C72 110.9(7) . . ?
C74 C73 H73A 109.5 . . ?
C72 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 108.0 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C82 C81 N1 115.0(6) . . ?
C82 C81 H81A 108.5 . . ?
N1 C81 H81A 108.5 . . ?
C82 C81 H81B 108.5 . . ?
N1 C81 H81B 108.5 . . ?
H81A C81 H81B 107.5 . . ?
C81 C82 C83 108.2(7) . . ?
C81 C82 H82A 110.1 . . ?
C83 C82 H82A 110.1 . . ?
C81 C82 H82B 110.1 . . ?
C83 C82 H82B 110.1 . . ?
H82A C82 H82B 108.4 . . ?
C84 C83 C82 116.5(10) . . ?
C84 C83 H83A 108.2 . . ?
C82 C83 H83A 108.2 . . ?
C84 C83 H83B 108.2 . . ?
C82 C83 H83B 108.2 . . ?
H83A C83 H83B 107.3 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C184 C18 C181 123.0(10) . . ?
C184 C18 C183 28.7(8) . . ?
C181 C18 C183 109.6(8) . . ?
C184 C18 C186 111.6(9) . . ?
C181 C18 C186 72.4(8) . . ?
C183 C18 C186 135.7(9) . . ?
C184 C18 C14 116.0(8) . . ?
C181 C18 C14 115.8(6) . . ?
C183 C18 C14 109.8(7) . . ?
C186 C18 C14 107.9(7) . . ?
C184 C18 C182 78.1(8) . . ?
C181 C18 C182 107.1(7) . . ?
C183 C18 C182 106.5(8) . . ?
C186 C18 C182 39.0(7) . . ?
C14 C18 C182 107.5(6) . . ?
C184 C18 C185 107.8(10) . . ?
C181 C18 C185 34.2(7) . . ?
C183 C18 C185 84.0(9) . . ?
C186 C18 C185 106.5(9) . . ?
C14 C18 C185 106.5(8) . . ?
C182 C18 C185 138.0(9) . . ?
C18 C181 H18A 109.5 . . ?
C18 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C18 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C18 C182 H18D 109.5 . . ?
C18 C182 H18E 109.5 . . ?
H18D C182 H18E 109.5 . . ?
C18 C182 H18F 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
C18 C183 H18G 109.5 . . ?
C18 C183 H18H 109.5 . . ?
H18G C183 H18H 109.5 . . ?
C18 C183 H18I 109.5 . . ?
H18G C183 H18I 109.5 . . ?
H18H C183 H18I 109.5 . . ?
C19 C191 H19A 109.5 . . ?
C19 C191 H19B 109.5 . . ?
H19A C191 H19B 109.5 . . ?
C19 C191 H19C 109.5 . . ?
H19A C191 H19C 109.5 . . ?
H19B C191 H19C 109.5 . . ?
C19 C192 H19D 109.5 . . ?
C19 C192 H19E 109.5 . . ?
H19D C192 H19E 109.5 . . ?
C19 C192 H19F 109.5 . . ?
H19D C192 H19F 109.5 . . ?
H19E C192 H19F 109.5 . . ?
C19 C193 H19G 109.5 . . ?
C19 C193 H19H 109.5 . . ?
H19G C193 H19H 109.5 . . ?
C19 C193 H19I 109.5 . . ?
H19G C193 H19I 109.5 . . ?
H19H C193 H19I 109.5 . . ?
C28 C281 H28A 109.5 . . ?
C28 C281 H28B 109.5 . . ?
H28A C281 H28B 109.5 . . ?
C28 C281 H28C 109.5 . . ?
H28A C281 H28C 109.5 . . ?
H28B C281 H28C 109.5 . . ?
C28 C282 H28D 109.5 . . ?
C28 C282 H28E 109.5 . . ?
H28D C282 H28E 109.5 . . ?
C28 C282 H28F 109.5 . . ?
H28D C282 H28F 109.5 . . ?
H28E C282 H28F 109.5 . . ?
C28 C283 H28G 109.5 . . ?
C28 C283 H28H 109.5 . . ?
H28G C283 H28H 109.5 . . ?
C28 C283 H28I 109.5 . . ?
H28G C283 H28I 109.5 . . ?
H28H C283 H28I 109.5 . . ?
C29 C291 H29A 109.5 . . ?
C29 C291 H29B 109.5 . . ?
H29A C291 H29B 109.5 . . ?
C29 C291 H29C 109.5 . . ?
H29A C291 H29C 109.5 . . ?
H29B C291 H29C 109.5 . . ?
C29 C292 H29D 109.5 . . ?
C29 C292 H29E 109.5 . . ?
H29D C292 H29E 109.5 . . ?
C29 C292 H29F 109.5 . . ?
H29D C292 H29F 109.5 . . ?
H29E C292 H29F 109.5 . . ?
C29 C293 H29G 109.5 . . ?
C29 C293 H29H 109.5 . . ?
H29G C293 H29H 109.5 . . ?
C29 C293 H29I 109.5 . . ?
H29G C293 H29I 109.5 . . ?
H29H C293 H29I 109.5 . . ?
C38 C381 H38A 109.5 . . ?
C38 C381 H38B 109.5 . . ?
H38A C381 H38B 109.5 . . ?
C38 C381 H38C 109.5 . . ?
H38A C381 H38C 109.5 . . ?
H38B C381 H38C 109.5 . . ?
C38 C382 H38D 109.5 . . ?
C38 C382 H38E 109.5 . . ?
H38D C382 H38E 109.5 . . ?
C38 C382 H38F 109.5 . . ?
H38D C382 H38F 109.5 . . ?
H38E C382 H38F 109.5 . . ?
C38 C383 H38G 109.5 . . ?
C38 C383 H38H 109.5 . . ?
H38G C383 H38H 109.5 . . ?
C38 C383 H38I 109.5 . . ?
H38G C383 H38I 109.5 . . ?
H38H C383 H38I 109.5 . . ?
C39 C391 H39A 109.5 . . ?
C39 C391 H39B 109.5 . . ?
H39A C391 H39B 109.5 . . ?
C39 C391 H39C 109.5 . . ?
H39A C391 H39C 109.5 . . ?
H39B C391 H39C 109.5 . . ?
C39 C392 H39D 109.5 . . ?
C39 C392 H39E 109.5 . . ?
H39D C392 H39E 109.5 . . ?
C39 C392 H39F 109.5 . . ?
H39D C392 H39F 109.5 . . ?
H39E C392 H39F 109.5 . . ?
C39 C393 H39G 109.5 . . ?
C39 C393 H39H 109.5 . . ?
H39G C393 H39H 109.5 . . ?
C39 C393 H39I 109.5 . . ?
H39G C393 H39I 109.5 . . ?
H39H C393 H39I 109.5 . . ?
C48 C481 H48A 109.5 . . ?
C48 C481 H48B 109.5 . . ?
H48A C481 H48B 109.5 . . ?
C48 C481 H48C 109.5 . . ?
H48A C481 H48C 109.5 . . ?
H48B C481 H48C 109.5 . . ?
C48 C482 H48D 109.5 . . ?
C48 C482 H48E 109.5 . . ?
H48D C482 H48E 109.5 . . ?
C48 C482 H48F 109.5 . . ?
H48D C482 H48F 109.5 . . ?
H48E C482 H48F 109.5 . . ?
C48 C483 H48G 109.5 . . ?
C48 C483 H48H 109.5 . . ?
H48G C483 H48H 109.5 . . ?
C48 C483 H48I 109.5 . . ?
H48G C483 H48I 109.5 . . ?
H48H C483 H48I 109.5 . . ?
C49 C491 H49A 109.5 . . ?
C49 C491 H49B 109.5 . . ?
H49A C491 H49B 109.5 . . ?
C49 C491 H49C 109.5 . . ?
H49A C491 H49C 109.5 . . ?
H49B C491 H49C 109.5 . . ?
C49 C492 H49D 109.5 . . ?
C49 C492 H49E 109.5 . . ?
H49D C492 H49E 109.5 . . ?
C49 C492 H49F 109.5 . . ?
H49D C492 H49F 109.5 . . ?
H49E C492 H49F 109.5 . . ?
C49 C493 H49G 109.5 . . ?
C49 C493 H49H 109.5 . . ?
H49G C493 H49H 109.5 . . ?
C49 C493 H49I 109.5 . . ?
H49G C493 H49I 109.5 . . ?
H49H C493 H49I 109.5 . . ?
C18 C184 H18J 109.5 . . ?
C18 C184 H18K 109.5 . . ?
H18J C184 H18K 109.5 . . ?
C18 C184 H18L 109.5 . . ?
H18J C184 H18L 109.5 . . ?
H18K C184 H18L 109.5 . . ?
C18 C185 H18M 109.5 . . ?
C18 C185 H18N 109.5 . . ?
H18M C185 H18N 109.5 . . ?
C18 C185 H18O 109.5 . . ?
H18M C185 H18O 109.5 . . ?
H18N C185 H18O 109.5 . . ?
C18 C186 H18P 109.5 . . ?
C18 C186 H18Q 109.5 . . ?
H18P C186 H18Q 109.5 . . ?
C18 C186 H18R 109.5 . . ?
H18P C186 H18R 109.5 . . ?
H18Q C186 H18R 109.5 . . ?
C64B C63B C62 122(2) . . ?
C64B C63B H63C 106.7 . . ?
C62 C63B H63C 106.7 . . ?
C64B C63B H63D 106.7 . . ?
C62 C63B H63D 106.7 . . ?
H63C C63B H63D 106.6 . . ?
C63B C64B H64D 109.5 . . ?
C63B C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
C63B C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?
Cl1 C91 Cl2 113.1(5) . . ?
Cl1 C91 H91A 109.0 . . ?
Cl2 C91 H91A 109.0 . . ?
Cl1 C91 H91B 109.0 . . ?
Cl2 C91 H91B 109.0 . . ?
H91A C91 H91B 107.8 . . ?

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
O4 Al1 O1 C11 -99.3(9) . . . . ?
O3 Al1 O1 C11 133.6(9) . . . . ?
O2 Al1 O1 C11 13.7(10) . . . . ?
O4 Al1 O2 C21 -174.2(6) . . . . ?
O3 Al1 O2 C21 -48.3(6) . . . . ?
O1 Al1 O2 C21 71.2(6) . . . . ?
O4 Al1 O3 C31 -25.3(10) . . . . ?
O1 Al1 O3 C31 93.0(9) . . . . ?
O2 Al1 O3 C31 -140.3(9) . . . . ?
O3 Al1 O4 C41 -11.5(12) . . . . ?
O1 Al1 O4 C41 -130.3(11) . . . . ?
O2 Al1 O4 C41 106.1(11) . . . . ?
Al1 O1 C11 C12 -12.9(12) . . . . ?
Al1 O1 C11 C16 167.7(7) . . . . ?
O1 C11 C12 C13 179.4(5) . . . . ?
C16 C11 C12 C13 -1.2(8) . . . . ?
O1 C11 C12 C17 -2.3(8) . . . . ?
C16 C11 C12 C17 177.1(5) . . . . ?
C11 C12 C13 C14 -1.0(8) . . . . ?
C17 C12 C13 C14 -179.4(5) . . . . ?
C12 C13 C14 C15 2.2(8) . . . . ?
C12 C13 C14 C18 -177.8(5) . . . . ?
C13 C14 C15 C16 -1.1(8) . . . . ?
C18 C14 C15 C16 178.8(5) . . . . ?
C14 C15 C16 C11 -1.0(8) . . . . ?
C14 C15 C16 C19 177.8(5) . . . . ?
O1 C11 C16 C15 -178.4(5) . . . . ?
C12 C11 C16 C15 2.2(8) . . . . ?
O1 C11 C16 C19 2.7(8) . . . . ?
C12 C11 C16 C19 -176.7(5) . . . . ?
C11 C12 C17 C27 -66.9(7) . . . . ?
C13 C12 C17 C27 111.5(6) . . . . ?
C15 C16 C19 C192 -0.7(7) . . . . ?
C11 C16 C19 C192 178.1(5) . . . . ?
C15 C16 C19 C191 -120.7(6) . . . . ?
C11 C16 C19 C191 58.1(7) . . . . ?
C15 C16 C19 C193 118.6(6) . . . . ?
C11 C16 C19 C193 -62.6(7) . . . . ?
Al1 O2 C21 C26 130.9(5) . . . . ?
Al1 O2 C21 C22 -49.1(8) . . . . ?
O2 C21 C22 C23 174.5(5) . . . . ?
C26 C21 C22 C23 -5.5(8) . . . . ?
O2 C21 C22 C27 -0.4(7) . . . . ?
C26 C21 C22 C27 179.6(5) . . . . ?
C21 C22 C23 C24 1.4(8) . . . . ?
C27 C22 C23 C24 176.2(5) . . . . ?
C22 C23 C24 C25 2.1(8) . . . . ?
C22 C23 C24 C28 -169.0(5) . . . . ?
C23 C24 C25 C26 -1.7(8) . . . . ?
C28 C24 C25 C26 169.3(5) . . . . ?
C24 C25 C26 C21 -2.2(8) . . . . ?
C24 C25 C26 C29 -178.6(5) . . . . ?
O2 C21 C26 C25 -174.2(5) . . . . ?
C22 C21 C26 C25 5.8(8) . . . . ?
O2 C21 C26 C29 2.2(8) . . . . ?
C22 C21 C26 C29 -177.7(5) . . . . ?
C23 C22 C27 C17 121.5(6) . . . . ?
C21 C22 C27 C17 -63.8(7) . . . . ?
C12 C17 C27 C22 161.5(5) . . . . ?
C23 C24 C28 C281 -47.7(7) . . . . ?
C25 C24 C28 C281 141.8(5) . . . . ?
C23 C24 C28 C282 71.5(6) . . . . ?
C25 C24 C28 C282 -99.0(6) . . . . ?
C23 C24 C28 C283 -170.4(5) . . . . ?
C25 C24 C28 C283 19.1(7) . . . . ?
C25 C26 C29 C292 108.5(6) . . . . ?
C21 C26 C29 C292 -67.8(6) . . . . ?
C25 C26 C29 C291 -130.8(5) . . . . ?
C21 C26 C29 C291 52.9(7) . . . . ?
C25 C26 C29 C293 -10.8(7) . . . . ?
C21 C26 C29 C293 172.9(5) . . . . ?
Al1 O3 C31 C36 -172.7(7) . . . . ?
Al1 O3 C31 C32 8.0(12) . . . . ?
O3 C31 C32 C33 176.2(5) . . . . ?
C36 C31 C32 C33 -3.0(8) . . . . ?
O3 C31 C32 C37 -1.0(8) . . . . ?
C36 C31 C32 C37 179.7(5) . . . . ?
C31 C32 C33 C34 0.2(8) . . . . ?
C37 C32 C33 C34 177.4(5) . . . . ?
C32 C33 C34 C35 2.1(8) . . . . ?
C32 C33 C34 C39 -176.3(5) . . . . ?
C33 C34 C35 C36 -1.8(9) . . . . ?
C39 C34 C35 C36 176.6(5) . . . . ?
C34 C35 C36 C31 -0.9(8) . . . . ?
C34 C35 C36 C38 179.9(5) . . . . ?
O3 C31 C36 C35 -175.9(5) . . . . ?
C32 C31 C36 C35 3.3(8) . . . . ?
O3 C31 C36 C38 3.3(8) . . . . ?
C32 C31 C36 C38 -177.4(5) . . . . ?
C33 C32 C37 C47 -100.7(6) . . . . ?
C31 C32 C37 C47 76.5(6) . . . . ?
C35 C36 C38 C382 117.6(6) . . . . ?
C31 C36 C38 C382 -61.6(7) . . . . ?
C35 C36 C38 C381 -121.6(6) . . . . ?
C31 C36 C38 C381 59.2(7) . . . . ?
C35 C36 C38 C383 -2.4(8) . . . . ?
C31 C36 C38 C383 178.4(5) . . . . ?
C35 C34 C39 C392 62.6(8) . . . . ?
C33 C34 C39 C392 -119.0(7) . . . . ?
C35 C34 C39 C391 -59.8(7) . . . . ?
C33 C34 C39 C391 118.6(6) . . . . ?
C35 C34 C39 C393 -176.3(6) . . . . ?
C33 C34 C39 C393 2.1(8) . . . . ?
Al1 O4 C41 C42 2.3(14) . . . . ?
Al1 O4 C41 C46 -177.5(9) . . . . ?
O4 C41 C42 C43 -178.5(5) . . . . ?
C46 C41 C42 C43 1.3(8) . . . . ?
O4 C41 C42 C47 0.7(7) . . . . ?
C46 C41 C42 C47 -179.5(5) . . . . ?
C41 C42 C43 C44 -0.2(8) . . . . ?
C47 C42 C43 C44 -179.4(5) . . . . ?
C42 C43 C44 C45 -0.5(8) . . . . ?
C42 C43 C44 C48 -179.0(5) . . . . ?
C43 C44 C45 C46 0.0(9) . . . . ?
C48 C44 C45 C46 178.6(5) . . . . ?
C44 C45 C46 C41 1.1(8) . . . . ?
C44 C45 C46 C49 179.5(5) . . . . ?
O4 C41 C46 C45 178.1(5) . . . . ?
C42 C41 C46 C45 -1.7(8) . . . . ?
O4 C41 C46 C49 -0.3(8) . . . . ?
C42 C41 C46 C49 179.9(5) . . . . ?
C43 C42 C47 C37 -109.2(6) . . . . ?
C41 C42 C47 C37 71.5(6) . . . . ?
C32 C37 C47 C42 -163.3(5) . . . . ?
C43 C44 C48 C481 94.5(7) . . . . ?
C45 C44 C48 C481 -84.0(7) . . . . ?
C43 C44 C48 C482 -28.1(8) . . . . ?
C45 C44 C48 C482 153.4(6) . . . . ?
C43 C44 C48 C483 -146.8(6) . . . . ?
C45 C44 C48 C483 34.7(8) . . . . ?
C45 C46 C49 C493 -115.3(6) . . . . ?
C41 C46 C49 C493 63.0(7) . . . . ?
C45 C46 C49 C491 5.6(7) . . . . ?
C41 C46 C49 C491 -176.0(5) . . . . ?
C45 C46 C49 C492 124.9(6) . . . . ?
C41 C46 C49 C492 -56.8(7) . . . . ?
C81 N1 C51 C52 -54.3(7) . . . . ?
C71 N1 C51 C52 -175.4(6) . . . . ?
C61 N1 C51 C52 63.4(7) . . . . ?
N1 C51 C52 C53 -174.7(6) . . . . ?
C51 C52 C53 C54 -176.3(6) . . . . ?
C81 N1 C61 C62 178.7(6) . . . . ?
C71 N1 C61 C62 -59.9(7) . . . . ?
C51 N1 C61 C62 57.7(7) . . . . ?
N1 C61 C62 C63 173.8(8) . . . . ?
N1 C61 C62 C63B 169(2) . . . . ?
C61 C62 C63 C64 -76.4(13) . . . . ?
C63B C62 C63 C64 -51(13) . . . . ?
C81 N1 C71 C72 54.9(7) . . . . ?
C61 N1 C71 C72 -63.0(7) . . . . ?
C51 N1 C71 C72 175.6(6) . . . . ?
N1 C71 C72 C73 179.0(6) . . . . ?
C71 C72 C73 C74 167.5(7) . . . . ?
C71 N1 C81 C82 55.1(7) . . . . ?
C61 N1 C81 C82 176.4(6) . . . . ?
C51 N1 C81 C82 -62.2(7) . . . . ?
N1 C81 C82 C83 179.1(7) . . . . ?
C81 C82 C83 C84 65.2(14) . . . . ?
C13 C14 C18 C184 -5.0(12) . . . . ?
C15 C14 C18 C184 175.0(10) . . . . ?
C13 C14 C18 C181 -160.4(9) . . . . ?
C15 C14 C18 C181 19.7(10) . . . . ?
C13 C14 C18 C183 -35.5(10) . . . . ?
C15 C14 C18 C183 144.5(9) . . . . ?
C13 C14 C18 C186 120.9(11) . . . . ?
C15 C14 C18 C186 -59.0(11) . . . . ?
C13 C14 C18 C182 79.9(9) . . . . ?
C15 C14 C18 C182 -100.0(9) . . . . ?
C13 C14 C18 C185 -125.0(10) . . . . ?
C15 C14 C18 C185 55.0(11) . . . . ?
C63 C62 C63B C64B 36(9) . . . . ?
C61 C62 C63B C64B -169(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        20.82
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.055

# start Validation Reply Form
_vrf_THETM01_tis16               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE:  The structure suffers from disorder as well in the peripherical
t-Bu groups of the anion as in the cation and the solvent DCM. As a
consequence the resolution is with 1.00 A rather low.
To improve the geometry and the data situation we used geometric
similarity restraints (SHELX SAME command) and refined the anisotropic
displacement parameters with rigid bond restraints (SHELX DELU command).
Furthermore we used identical a.d.p.s for the opposite carbon atoms of
the disordered tBu group.
;
_database_code_depnum_ccdc_archive 'CCDC 999515'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_tis17

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Aletbat Bisphenol'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H52 N2 O2'
_chemical_formula_weight         520.78

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'
N N 0.0061 0.0033 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.9662(13)
_cell_length_b                   10.201(2)
_cell_length_c                   14.270(3)
_cell_angle_alpha                101.025(5)
_cell_angle_beta                 93.011(5)
_cell_angle_gamma                104.712(5)
_cell_volume                     819.8(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1121
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      21.37

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             286
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9766
_exptl_absorpt_correction_T_max  0.9961
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II Quazar'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5887
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         25.02
_reflns_number_total             2874
_reflns_number_gt                1569
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0606P)²+0.3393P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2874
_refine_ls_number_parameters     213
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0700
_refine_ls_wR_factor_ref         0.1785
_refine_ls_wR_factor_gt          0.1515
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.057
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3302(4) 0.7351(2) 0.84036(19) 0.0418(8) Uani 0.921(6) 1 d P A 1
H1 H 0.358(7) 0.725(4) 0.894(3) 0.073(16) Uiso 0.921(6) 1 d P A 1
C11 C 0.4995(5) 0.8373(3) 0.8139(2) 0.0323(7) Uani 0.921(6) 1 d P A 1
O1B O 0.919(5) 1.169(3) 0.924(2) 0.059(12) Uiso 0.079(6) 1 d P A 2
C11B C 0.4995(5) 0.8373(3) 0.8139(2) 0.0323(7) Uani 0.079(6) 1 d P A 2
H11B H 0.3854 0.7671 0.8334 0.039 Uiso 0.079(6) 1 calc PR A 2
C12 C 0.6380(5) 0.9479(3) 0.8835(2) 0.0331(8) Uani 1 1 d . . .
C13 C 0.8069(5) 1.0480(3) 0.8539(2) 0.0354(8) Uani 1 1 d . A 1
H13 H 0.9030 1.1224 0.9011 0.042 Uiso 1 1 calc R A 1
C14 C 0.8410(5) 1.0439(3) 0.7582(2) 0.0330(7) Uani 1 1 d . . .
C15 C 0.6981(5) 0.9327(3) 0.6926(2) 0.0355(8) Uani 1 1 d . A .
H15 H 0.7194 0.9277 0.6266 0.043 Uiso 1 1 calc R . .
C16 C 0.5251(5) 0.8275(3) 0.71593(19) 0.0323(8) Uani 1 1 d . . .
C17 C 0.5982(5) 0.9649(3) 0.9884(2) 0.0375(8) Uani 1 1 d . . .
H17A H 0.7442 1.0214 1.0281 0.045 Uiso 1 1 calc R . .
H17B H 0.5577 0.8726 1.0053 0.045 Uiso 1 1 calc R . .
C18 C 1.0218(5) 1.1593(3) 0.7265(2) 0.0403(8) Uani 1 1 d DU A .
C181 C 0.8917(16) 1.2400(13) 0.6782(13) 0.118(6) Uani 0.586(16) 1 d PDU A 1
H18A H 0.8005 1.2825 0.7240 0.178 Uiso 0.586(16) 1 calc PR A 1
H18B H 0.7867 1.1776 0.6236 0.178 Uiso 0.586(16) 1 calc PR A 1
H18C H 1.0027 1.3126 0.6553 0.178 Uiso 0.586(16) 1 calc PR A 1
C182 C 1.172(3) 1.0974(10) 0.6587(11) 0.113(6) Uani 0.586(16) 1 d PDU A 1
H18D H 1.2543 1.0440 0.6913 0.169 Uiso 0.586(16) 1 calc PR A 1
H18E H 1.2863 1.1720 0.6389 0.169 Uiso 0.586(16) 1 calc PR A 1
H18F H 1.0740 1.0362 0.6020 0.169 Uiso 0.586(16) 1 calc PR A 1
C183 C 1.184(2) 1.2614(11) 0.8103(6) 0.072(3) Uani 0.586(16) 1 d PDU A 1
H18G H 1.0910 1.3008 0.8568 0.109 Uiso 0.586(16) 1 calc PR A 1
H18H H 1.2869 1.3360 0.7861 0.109 Uiso 0.586(16) 1 calc PR A 1
H18I H 1.2781 1.2127 0.8415 0.109 Uiso 0.586(16) 1 calc PR A 1
C19 C 0.3742(5) 0.7067(3) 0.6391(2) 0.0373(8) Uani 1 1 d D A .
C191 C 0.4340(7) 0.7218(4) 0.5378(2) 0.0602(11) Uani 1 1 d D . .
H19A H 0.4054 0.8075 0.5251 0.090 Uiso 1 1 calc R A .
H19B H 0.3362 0.6423 0.4906 0.090 Uiso 1 1 calc R . .
H19C H 0.5985 0.7251 0.5329 0.090 Uiso 1 1 calc R . .
C192 C 0.1154(6) 0.7010(4) 0.6422(3) 0.0598(11) Uani 1 1 d D . .
H19D H 0.0697 0.6892 0.7056 0.090 Uiso 1 1 calc R A .
H19E H 0.0217 0.6227 0.5930 0.090 Uiso 1 1 calc R . .
H19F H 0.0894 0.7875 0.6298 0.090 Uiso 1 1 calc R . .
C193 C 0.4156(6) 0.5695(3) 0.6537(2) 0.0560(10) Uani 1 1 d D . .
H19G H 0.5816 0.5747 0.6525 0.084 Uiso 1 1 calc R A .
H19H H 0.3249 0.4938 0.6020 0.084 Uiso 1 1 calc R . .
H19I H 0.3667 0.5523 0.7157 0.084 Uiso 1 1 calc R . .
C184 C 1.2537(16) 1.1833(19) 0.7822(10) 0.066(4) Uani 0.414(16) 1 d PDU A 2
H18J H 1.2380 1.2040 0.8511 0.100 Uiso 0.414(16) 1 calc PR A 2
H18K H 1.3658 1.2618 0.7657 0.100 Uiso 0.414(16) 1 calc PR A 2
H18L H 1.3091 1.1000 0.7664 0.100 Uiso 0.414(16) 1 calc PR A 2
C185 C 0.937(3) 1.2902(10) 0.7446(12) 0.068(5) Uani 0.414(16) 1 d PDU A 2
H18M H 0.7872 1.2728 0.7065 0.102 Uiso 0.414(16) 1 calc PR A 2
H18N H 1.0517 1.3659 0.7261 0.102 Uiso 0.414(16) 1 calc PR A 2
H18O H 0.9186 1.3162 0.8130 0.102 Uiso 0.414(16) 1 calc PR A 2
C186 C 1.045(3) 1.1271(13) 0.6195(6) 0.058(4) Uani 0.414(16) 1 d PDU A 2
H18P H 0.8941 1.1141 0.5833 0.088 Uiso 0.414(16) 1 calc PR A 2
H18Q H 1.0958 1.0421 0.6031 0.088 Uiso 0.414(16) 1 calc PR A 2
H18R H 1.1604 1.2043 0.6030 0.088 Uiso 0.414(16) 1 calc PR A 2
N20 N 0.2985(5) 1.6162(3) 1.0103(2) 0.0622(9) Uani 1 1 d . . .
C20 C 0.2664(6) 1.5312(4) 1.0531(3) 0.0524(10) Uani 1 1 d . . .
C21 C 0.2229(7) 1.4217(4) 1.1080(3) 0.0708(12) Uani 1 1 d . . .
H21A H 0.2036 1.3317 1.0645 0.106 Uiso 1 1 calc R . .
H21B H 0.0809 1.4210 1.1396 0.106 Uiso 1 1 calc R . .
H21C H 0.3552 1.4388 1.1566 0.106 Uiso 1 1 calc R . .


_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
O1 C11 1.380(3) . ?
O1 H1 0.81(4) . ?
C11 C12 1.398(4) . ?
C11 C16 1.401(4) . ?
C12 C13 1.387(4) . ?
C12 C17 1.512(4) . ?
C13 C14 1.385(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(4) . ?
C14 C18 1.537(4) . ?
C15 C16 1.393(4) . ?
C15 H15 0.9500 . ?
C16 C19 1.532(4) . ?
C17 C17 1.540(6) 2_677 ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C181 1.497(8) . ?
C18 C184 1.498(9) . ?
C18 C182 1.512(8) . ?
C18 C186 1.521(8) . ?
C18 C185 1.526(9) . ?
C18 C183 1.530(7) . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
C183 H18G 0.9800 . ?
C183 H18H 0.9800 . ?
C183 H18I 0.9800 . ?
C19 C193 1.530(4) . ?
C19 C192 1.533(4) . ?
C19 C191 1.535(4) . ?
C191 H19A 0.9800 . ?
C191 H19B 0.9800 . ?
C191 H19C 0.9800 . ?
C192 H19D 0.9800 . ?
C192 H19E 0.9800 . ?
C192 H19F 0.9800 . ?
C193 H19G 0.9800 . ?
C193 H19H 0.9800 . ?
C193 H19I 0.9800 . ?
C184 H18J 0.9800 . ?
C184 H18K 0.9800 . ?
C184 H18L 0.9800 . ?
C185 H18M 0.9800 . ?
C185 H18N 0.9800 . ?
C185 H18O 0.9800 . ?
C186 H18P 0.9800 . ?
C186 H18Q 0.9800 . ?
C186 H18R 0.9800 . ?
N20 C20 1.136(4) . ?
C20 C21 1.463(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
C11 O1 H1 114(3) . . ?
O1 C11 C12 120.3(3) . . ?
O1 C11 C16 118.1(3) . . ?
C12 C11 C16 121.5(2) . . ?
C13 C12 C11 118.5(3) . . ?
C13 C12 C17 119.8(3) . . ?
C11 C12 C17 121.7(2) . . ?
C14 C13 C12 122.7(3) . . ?
C14 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C15 C14 C13 116.3(3) . . ?
C15 C14 C18 121.8(3) . . ?
C13 C14 C18 121.9(3) . . ?
C14 C15 C16 124.8(3) . . ?
C14 C15 H15 117.6 . . ?
C16 C15 H15 117.6 . . ?
C15 C16 C11 116.1(3) . . ?
C15 C16 C19 121.9(2) . . ?
C11 C16 C19 121.9(2) . . ?
C12 C17 C17 112.1(3) . 2_677 ?
C12 C17 H17A 109.2 . . ?
C17 C17 H17A 109.2 2_677 . ?
C12 C17 H17B 109.2 . . ?
C17 C17 H17B 109.2 2_677 . ?
H17A C17 H17B 107.9 . . ?
C181 C18 C184 138.2(6) . . ?
C181 C18 C182 110.7(7) . . ?
C184 C18 C182 73.1(7) . . ?
C181 C18 C186 71.5(6) . . ?
C184 C18 C186 109.7(7) . . ?
C182 C18 C186 40.8(5) . . ?
C181 C18 C185 37.7(5) . . ?
C184 C18 C185 110.9(7) . . ?
C182 C18 C185 137.1(7) . . ?
C186 C18 C185 105.7(6) . . ?
C181 C18 C183 107.3(5) . . ?
C184 C18 C183 39.1(5) . . ?
C182 C18 C183 107.5(6) . . ?
C186 C18 C183 131.5(6) . . ?
C185 C18 C183 73.1(6) . . ?
C181 C18 C14 107.6(4) . . ?
C184 C18 C14 109.5(5) . . ?
C182 C18 C14 110.3(4) . . ?
C186 C18 C14 112.9(5) . . ?
C185 C18 C14 108.1(5) . . ?
C183 C18 C14 113.3(4) . . ?
C18 C181 H18A 109.5 . . ?
C18 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C18 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C18 C182 H18D 109.5 . . ?
C18 C182 H18E 109.5 . . ?
H18D C182 H18E 109.5 . . ?
C18 C182 H18F 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
C18 C183 H18G 109.5 . . ?
C18 C183 H18H 109.5 . . ?
H18G C183 H18H 109.5 . . ?
C18 C183 H18I 109.5 . . ?
H18G C183 H18I 109.5 . . ?
H18H C183 H18I 109.5 . . ?
C193 C19 C16 110.2(3) . . ?
C193 C19 C192 110.1(3) . . ?
C16 C19 C192 110.7(3) . . ?
C193 C19 C191 107.0(3) . . ?
C16 C19 C191 111.6(2) . . ?
C192 C19 C191 107.1(3) . . ?
C19 C191 H19A 109.5 . . ?
C19 C191 H19B 109.5 . . ?
H19A C191 H19B 109.5 . . ?
C19 C191 H19C 109.5 . . ?
H19A C191 H19C 109.5 . . ?
H19B C191 H19C 109.5 . . ?
C19 C192 H19D 109.5 . . ?
C19 C192 H19E 109.5 . . ?
H19D C192 H19E 109.5 . . ?
C19 C192 H19F 109.5 . . ?
H19D C192 H19F 109.5 . . ?
H19E C192 H19F 109.5 . . ?
C19 C193 H19G 109.5 . . ?
C19 C193 H19H 109.5 . . ?
H19G C193 H19H 109.5 . . ?
C19 C193 H19I 109.5 . . ?
H19G C193 H19I 109.5 . . ?
H19H C193 H19I 109.5 . . ?
C18 C184 H18J 109.5 . . ?
C18 C184 H18K 109.5 . . ?
H18J C184 H18K 109.5 . . ?
C18 C184 H18L 109.5 . . ?
H18J C184 H18L 109.5 . . ?
H18K C184 H18L 109.5 . . ?
C18 C185 H18M 109.5 . . ?
C18 C185 H18N 109.5 . . ?
H18M C185 H18N 109.5 . . ?
C18 C185 H18O 109.5 . . ?
H18M C185 H18O 109.5 . . ?
H18N C185 H18O 109.5 . . ?
C18 C186 H18P 109.5 . . ?
C18 C186 H18Q 109.5 . . ?
H18P C186 H18Q 109.5 . . ?
C18 C186 H18R 109.5 . . ?
H18P C186 H18R 109.5 . . ?
H18Q C186 H18R 109.5 . . ?
N20 C20 C21 179.5(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
O1 C11 C12 C13 179.7(3) . . . . ?
C16 C11 C12 C13 -1.3(5) . . . . ?
O1 C11 C12 C17 -4.0(5) . . . . ?
C16 C11 C12 C17 175.1(3) . . . . ?
C11 C12 C13 C14 1.1(5) . . . . ?
C17 C12 C13 C14 -175.3(3) . . . . ?
C12 C13 C14 C15 -0.6(5) . . . . ?
C12 C13 C14 C18 177.2(3) . . . . ?
C13 C14 C15 C16 0.4(5) . . . . ?
C18 C14 C15 C16 -177.5(3) . . . . ?
C14 C15 C16 C11 -0.5(5) . . . . ?
C14 C15 C16 C19 -179.6(3) . . . . ?
O1 C11 C16 C15 -180.0(3) . . . . ?
C12 C11 C16 C15 1.0(4) . . . . ?
O1 C11 C16 C19 -0.9(4) . . . . ?
C12 C11 C16 C19 -180.0(3) . . . . ?
C13 C12 C17 C17 94.1(4) . . . 2_677 ?
C11 C12 C17 C17 -82.2(4) . . . 2_677 ?
C15 C14 C18 C181 69.4(9) . . . . ?
C13 C14 C18 C181 -108.3(9) . . . . ?
C15 C14 C18 C184 -130.0(9) . . . . ?
C13 C14 C18 C184 52.2(9) . . . . ?
C15 C14 C18 C182 -51.4(9) . . . . ?
C13 C14 C18 C182 130.8(9) . . . . ?
C15 C14 C18 C186 -7.5(8) . . . . ?
C13 C14 C18 C186 174.8(8) . . . . ?
C15 C14 C18 C185 109.1(8) . . . . ?
C13 C14 C18 C185 -68.7(8) . . . . ?
C15 C14 C18 C183 -172.0(7) . . . . ?
C13 C14 C18 C183 10.2(8) . . . . ?
C15 C16 C19 C193 116.8(3) . . . . ?
C11 C16 C19 C193 -62.2(4) . . . . ?
C15 C16 C19 C192 -121.1(3) . . . . ?
C11 C16 C19 C192 59.9(4) . . . . ?
C15 C16 C19 C191 -2.0(4) . . . . ?
C11 C16 C19 C191 179.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.043
_database_code_depnum_ccdc_archive 'CCDC 999516'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_tis18

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            IPrAuSMe2-Aletbat
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C94 H142 Al Au N2 O4 S'
_chemical_formula_weight         1620.10

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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pca2(1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   24.5162(13)
_cell_length_b                   14.2702(7)
_cell_length_c                   27.0151(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9451.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    4677
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      24.86

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3440
_exptl_absorpt_coefficient_mu    1.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7151
_exptl_absorpt_correction_T_max  0.9681
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58906
_diffrn_reflns_av_R_equivalents  0.1234
_diffrn_reflns_av_sigmaI/netI    0.1107
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         22.21
_reflns_number_total             11694
_reflns_number_gt                8458
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0363P)²+6.8234P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(8)
_refine_ls_number_reflns         11694
_refine_ls_number_parameters     958
_refine_ls_number_restraints     2292
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1213
_refine_ls_wR_factor_gt          0.1074
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      0.964
_refine_ls_shift/su_max          0.007
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.402629(14) -0.30172(2) 0.43341(3) 0.03533(12) Uani 1 1 d U . .
S1 S 0.36008(12) -0.4436(2) 0.44787(9) 0.0454(9) Uani 1 1 d U . .
C1 C 0.4406(4) -0.1824(7) 0.4241(4) 0.036(3) Uani 1 1 d U . .
N2 N 0.4463(3) -0.1120(6) 0.4578(3) 0.0255(18) Uani 1 1 d U . .
C3 C 0.4774(4) -0.0375(6) 0.4391(4) 0.031(2) Uani 1 1 d U . .
H3 H 0.4868 0.0187 0.4560 0.037 Uiso 1 1 calc R . .
C4 C 0.4915(5) -0.0610(8) 0.3929(4) 0.042(3) Uani 1 1 d U . .
H4 H 0.5123 -0.0246 0.3703 0.050 Uiso 1 1 calc R . .
N5 N 0.4695(3) -0.1492(6) 0.3845(3) 0.0295(19) Uani 1 1 d U . .
C6 C 0.4079(5) -0.5032(9) 0.4869(6) 0.085(5) Uani 1 1 d U . .
H6A H 0.4371 -0.5299 0.4665 0.127 Uiso 1 1 calc R . .
H6B H 0.3892 -0.5536 0.5048 0.127 Uiso 1 1 calc R . .
H6C H 0.4235 -0.4588 0.5106 0.127 Uiso 1 1 calc R . .
C7 C 0.3049(4) -0.4165(9) 0.4910(4) 0.061(4) Uani 1 1 d U . .
H7A H 0.2781 -0.3761 0.4746 0.092 Uiso 1 1 calc R . .
H7B H 0.3198 -0.3840 0.5199 0.092 Uiso 1 1 calc R . .
H7C H 0.2873 -0.4747 0.5016 0.092 Uiso 1 1 calc R . .
C11 C 0.4193(4) -0.1116(6) 0.5048(4) 0.028(2) Uani 1 1 d U . .
C12 C 0.3638(4) -0.0985(7) 0.5048(4) 0.039(2) Uani 1 1 d U . .
C13 C 0.3367(5) -0.1052(9) 0.5509(5) 0.048(3) Uani 1 1 d U . .
H13 H 0.2985 -0.0942 0.5524 0.058 Uiso 1 1 calc R . .
C14 C 0.3650(5) -0.1277(10) 0.5940(5) 0.063(4) Uani 1 1 d U . .
H14 H 0.3462 -0.1360 0.6245 0.076 Uiso 1 1 calc R . .
C15 C 0.4206(5) -0.1375(9) 0.5913(5) 0.051(3) Uani 1 1 d U . .
H15 H 0.4403 -0.1498 0.6209 0.062 Uiso 1 1 calc R . .
C16 C 0.4495(4) -0.1303(8) 0.5473(4) 0.034(3) Uani 1 1 d U . .
C17 C 0.3312(4) -0.0722(8) 0.4597(4) 0.045(3) Uani 1 1 d U . .
H17 H 0.3558 -0.0773 0.4302 0.054 Uiso 1 1 calc R . .
C19 C 0.5112(4) -0.1410(8) 0.5460(4) 0.038(3) Uani 1 1 d U . .
H19 H 0.5254 -0.0934 0.5221 0.046 Uiso 1 1 calc R . .
C21 C 0.4716(5) -0.1949(8) 0.3357(4) 0.039(2) Uani 1 1 d U . .
C22 C 0.5103(6) -0.2637(10) 0.3265(5) 0.051(3) Uani 1 1 d U . .
C23 C 0.5103(5) -0.3035(9) 0.2797(5) 0.067(4) Uani 1 1 d U . .
H23 H 0.5359 -0.3512 0.2716 0.080 Uiso 1 1 calc R . .
C24 C 0.4732(7) -0.2734(10) 0.2448(5) 0.078(4) Uani 1 1 d U . .
H24 H 0.4748 -0.2992 0.2124 0.094 Uiso 1 1 calc R . .
C25 C 0.4348(6) -0.2093(10) 0.2549(5) 0.075(4) Uani 1 1 d U . .
H25 H 0.4088 -0.1934 0.2302 0.090 Uiso 1 1 calc R . .
C26 C 0.4325(6) -0.1652(10) 0.3011(5) 0.057(3) Uani 1 1 d U . .
C27 C 0.5528(5) -0.2953(10) 0.3643(5) 0.065(3) Uani 1 1 d U . .
H27 H 0.5536 -0.2496 0.3923 0.078 Uiso 1 1 calc R . .
C29 C 0.3860(5) -0.0972(10) 0.3125(5) 0.067(3) Uani 1 1 d U . .
H29 H 0.3935 -0.0706 0.3460 0.081 Uiso 1 1 calc R . .
Al1 Al 0.58233(12) 0.2726(2) 0.48940(11) 0.0291(8) Uani 1 1 d U . .
O3 O 0.5284(3) 0.3103(5) 0.5246(2) 0.0431(19) Uani 1 1 d U . .
O4 O 0.6195(3) 0.3522(5) 0.4541(2) 0.0338(17) Uani 1 1 d U . .
O5 O 0.6274(3) 0.2184(4) 0.5282(2) 0.0315(17) Uani 1 1 d U . .
O6 O 0.5469(3) 0.2046(5) 0.4466(2) 0.0327(18) Uani 1 1 d U . .
C31 C 0.5049(4) 0.3634(8) 0.5602(4) 0.037(2) Uani 1 1 d U . .
C32 C 0.5161(5) 0.4601(8) 0.5609(4) 0.047(3) Uani 1 1 d U . .
C33 C 0.4904(6) 0.5149(9) 0.5967(4) 0.065(4) Uani 1 1 d U . .
H33 H 0.4976 0.5803 0.5975 0.077 Uiso 1 1 calc R . .
C34 C 0.4556(6) 0.4781(10) 0.6305(5) 0.072(4) Uani 1 1 d U . .
C35 C 0.4442(5) 0.3854(9) 0.6285(4) 0.061(3) Uani 1 1 d U . .
H35 H 0.4185 0.3610 0.6514 0.073 Uiso 1 1 calc R . .
C36 C 0.4677(4) 0.3236(8) 0.5949(4) 0.045(3) Uani 1 1 d U . .
C37 C 0.5545(5) 0.4998(8) 0.5234(4) 0.047(3) Uani 1 1 d U . .
H37A H 0.5494 0.5686 0.5222 0.057 Uiso 1 1 calc R . .
H37B H 0.5448 0.4744 0.4905 0.057 Uiso 1 1 calc R . .
C39 C 0.4543(4) 0.2196(8) 0.5942(3) 0.050(3) Uani 1 1 d DU . .
C41 C 0.6493(4) 0.4303(7) 0.4510(4) 0.032(3) Uani 1 1 d U . .
C42 C 0.6499(5) 0.4978(8) 0.4898(4) 0.043(3) Uani 1 1 d U . .
C43 C 0.6792(5) 0.5795(7) 0.4867(4) 0.044(3) Uani 1 1 d U . .
H43 H 0.6786 0.6227 0.5135 0.052 Uiso 1 1 calc R . .
C44 C 0.7107(4) 0.5999(8) 0.4436(5) 0.054(3) Uani 1 1 d U . .
C45 C 0.7090(5) 0.5369(7) 0.4064(4) 0.043(3) Uani 1 1 d U . .
H45 H 0.7291 0.5508 0.3773 0.051 Uiso 1 1 calc R . .
C46 C 0.6796(5) 0.4514(8) 0.4074(4) 0.038(3) Uani 1 1 d U . .
C47 C 0.6151(4) 0.4792(8) 0.5334(4) 0.044(3) Uani 1 1 d U . .
H47A H 0.6277 0.5183 0.5614 0.052 Uiso 1 1 calc R . .
H47B H 0.6191 0.4126 0.5431 0.052 Uiso 1 1 calc R . .
C48 C 0.7403(3) 0.6945(7) 0.4406(5) 0.060(3) Uani 1 1 d DU . .
C49 C 0.6821(4) 0.3823(6) 0.3627(4) 0.041(3) Uani 1 1 d DU . .
C51 C 0.6511(4) 0.1444(7) 0.5510(4) 0.030(2) Uani 1 1 d U . .
C52 C 0.6449(4) 0.0553(7) 0.5322(4) 0.031(2) Uani 1 1 d U . .
C53 C 0.6690(4) -0.0224(7) 0.5557(4) 0.039(3) Uani 1 1 d U . .
H53 H 0.6648 -0.0825 0.5410 0.047 Uiso 1 1 calc R . .
C54 C 0.6987(5) -0.0151(8) 0.5994(4) 0.041(3) Uani 1 1 d U A .
C55 C 0.7040(4) 0.0776(8) 0.6175(4) 0.041(3) Uani 1 1 d U . .
H55 H 0.7246 0.0864 0.6469 0.049 Uiso 1 1 calc R . .
C56 C 0.6815(4) 0.1565(8) 0.5956(4) 0.034(2) Uani 1 1 d U . .
C57 C 0.6111(4) 0.0402(7) 0.4861(4) 0.033(3) Uani 1 1 d U . .
H57A H 0.5745 0.0680 0.4908 0.040 Uiso 1 1 calc R . .
H57B H 0.6066 -0.0278 0.4802 0.040 Uiso 1 1 calc R . .
C58 C 0.7220(4) -0.0973(8) 0.6260(4) 0.053(3) Uani 1 1 d DU . .
C59 C 0.6917(4) 0.2548(7) 0.6173(3) 0.039(2) Uani 1 1 d DU . .
C61 C 0.5562(5) 0.1649(7) 0.4016(4) 0.031(2) Uani 1 1 d U . .
C62 C 0.6012(4) 0.1019(7) 0.3967(4) 0.032(2) Uani 1 1 d U . .
C63 C 0.6121(4) 0.0650(8) 0.3508(4) 0.037(3) Uani 1 1 d U . .
H63 H 0.6436 0.0270 0.3465 0.045 Uiso 1 1 calc R . .
C64 C 0.5782(5) 0.0818(8) 0.3104(4) 0.041(3) Uani 1 1 d U . .
C65 C 0.5333(5) 0.1376(8) 0.3169(4) 0.044(3) Uani 1 1 d U . .
H65 H 0.5100 0.1488 0.2894 0.053 Uiso 1 1 calc R . .
C66 C 0.5204(4) 0.1785(7) 0.3623(4) 0.033(2) Uani 1 1 d U . .
C67 C 0.6392(4) 0.0862(7) 0.4401(4) 0.038(2) Uani 1 1 d U . .
H67A H 0.6548 0.1473 0.4501 0.045 Uiso 1 1 calc R . .
H67B H 0.6696 0.0456 0.4292 0.045 Uiso 1 1 calc R . .
C68 C 0.5941(5) 0.0415(8) 0.2592(4) 0.060(3) Uani 1 1 d DU . .
C69 C 0.4681(4) 0.2411(7) 0.3665(3) 0.043(3) Uani 1 1 d DU . .
C171 C 0.3108(5) 0.0288(8) 0.4625(4) 0.070(4) Uani 1 1 d U . .
H17A H 0.2906 0.0441 0.4322 0.105 Uiso 1 1 calc R . .
H17B H 0.3419 0.0713 0.4659 0.105 Uiso 1 1 calc R . .
H17C H 0.2867 0.0358 0.4912 0.105 Uiso 1 1 calc R . .
C172 C 0.2831(5) -0.1364(9) 0.4512(5) 0.082(5) Uani 1 1 d U . .
H17D H 0.2638 -0.1172 0.4212 0.122 Uiso 1 1 calc R . .
H17E H 0.2584 -0.1327 0.4796 0.122 Uiso 1 1 calc R . .
H17F H 0.2961 -0.2010 0.4475 0.122 Uiso 1 1 calc R . .
C191 C 0.5394(5) -0.1228(9) 0.5955(4) 0.065(4) Uani 1 1 d U . .
H19A H 0.5285 -0.0611 0.6080 0.097 Uiso 1 1 calc R . .
H19B H 0.5790 -0.1243 0.5909 0.097 Uiso 1 1 calc R . .
H19C H 0.5286 -0.1712 0.6193 0.097 Uiso 1 1 calc R . .
C192 C 0.5287(6) -0.2368(10) 0.5268(6) 0.081(5) Uani 1 1 d U . .
H19D H 0.5107 -0.2492 0.4951 0.121 Uiso 1 1 calc R . .
H19E H 0.5182 -0.2851 0.5508 0.121 Uiso 1 1 calc R . .
H19F H 0.5683 -0.2377 0.5223 0.121 Uiso 1 1 calc R . .
C271 C 0.6094(5) -0.3009(11) 0.3414(6) 0.094(5) Uani 1 1 d U . .
H27A H 0.6197 -0.2393 0.3284 0.141 Uiso 1 1 calc R . .
H27B H 0.6091 -0.3467 0.3144 0.141 Uiso 1 1 calc R . .
H27C H 0.6358 -0.3204 0.3666 0.141 Uiso 1 1 calc R . .
C272 C 0.5379(6) -0.3934(10) 0.3846(5) 0.093(5) Uani 1 1 d U . .
H27D H 0.5653 -0.4129 0.4089 0.140 Uiso 1 1 calc R . .
H27E H 0.5370 -0.4385 0.3573 0.140 Uiso 1 1 calc R . .
H27F H 0.5020 -0.3908 0.4004 0.140 Uiso 1 1 calc R . .
C291 C 0.3868(7) -0.0150(11) 0.2764(6) 0.114(6) Uani 1 1 d U . .
H29A H 0.4229 0.0146 0.2769 0.172 Uiso 1 1 calc R . .
H29B H 0.3591 0.0309 0.2862 0.172 Uiso 1 1 calc R . .
H29C H 0.3789 -0.0377 0.2429 0.172 Uiso 1 1 calc R . .
C292 C 0.3308(7) -0.1466(13) 0.3156(7) 0.102(6) Uani 1 1 d U . .
H29D H 0.3026 -0.1009 0.3242 0.153 Uiso 1 1 calc R . .
H29E H 0.3324 -0.1954 0.3411 0.153 Uiso 1 1 calc R . .
H29F H 0.3222 -0.1751 0.2836 0.153 Uiso 1 1 calc R . .
C38 C 0.4271(6) 0.5468(10) 0.6679(5) 0.103(5) Uani 1 1 d DU . .
C381 C 0.3892(8) 0.6099(14) 0.6398(6) 0.208(11) Uani 1 1 d DU . .
H38A H 0.4101 0.6458 0.6153 0.312 Uiso 1 1 calc R . .
H38B H 0.3713 0.6531 0.6628 0.312 Uiso 1 1 calc R . .
H38C H 0.3616 0.5721 0.6228 0.312 Uiso 1 1 calc R . .
C382 C 0.3950(8) 0.4927(11) 0.7063(6) 0.180(9) Uani 1 1 d DU . .
H38D H 0.4199 0.4544 0.7260 0.270 Uiso 1 1 calc R . .
H38E H 0.3684 0.4521 0.6896 0.270 Uiso 1 1 calc R . .
H38F H 0.3757 0.5368 0.7279 0.270 Uiso 1 1 calc R . .
C383 C 0.4694(8) 0.6065(18) 0.6954(9) 0.277(13) Uani 1 1 d DU . .
H38G H 0.4934 0.5656 0.7146 0.415 Uiso 1 1 calc R . .
H38H H 0.4506 0.6501 0.7177 0.415 Uiso 1 1 calc R . .
H38I H 0.4910 0.6420 0.6713 0.415 Uiso 1 1 calc R . .
C391 C 0.4276(6) 0.1966(11) 0.5439(4) 0.086(5) Uani 1 1 d DU . .
H39A H 0.4187 0.1297 0.5426 0.130 Uiso 1 1 calc R . .
H39B H 0.4530 0.2121 0.5171 0.130 Uiso 1 1 calc R . .
H39C H 0.3941 0.2335 0.5401 0.130 Uiso 1 1 calc R . .
C392 C 0.4145(5) 0.1935(10) 0.6352(4) 0.082(4) Uani 1 1 d DU . .
H39D H 0.4071 0.1260 0.6339 0.123 Uiso 1 1 calc R . .
H39E H 0.3804 0.2282 0.6307 0.123 Uiso 1 1 calc R . .
H39F H 0.4305 0.2093 0.6674 0.123 Uiso 1 1 calc R . .
C393 C 0.5061(4) 0.1603(8) 0.6018(5) 0.068(4) Uani 1 1 d DU . .
H39G H 0.4964 0.0937 0.6014 0.102 Uiso 1 1 calc R . .
H39H H 0.5227 0.1762 0.6337 0.102 Uiso 1 1 calc R . .
H39I H 0.5320 0.1734 0.5750 0.102 Uiso 1 1 calc R . .
C481 C 0.7020(4) 0.7772(7) 0.4528(4) 0.070(4) Uani 1 1 d DU . .
H48A H 0.6837 0.7654 0.4844 0.105 Uiso 1 1 calc R . .
H48B H 0.6747 0.7836 0.4265 0.105 Uiso 1 1 calc R . .
H48C H 0.7234 0.8351 0.4551 0.105 Uiso 1 1 calc R . .
C482 C 0.7860(6) 0.6928(9) 0.4795(6) 0.070(4) Uani 1 1 d DU . .
H48D H 0.7703 0.6813 0.5123 0.105 Uiso 1 1 calc R . .
H48E H 0.8051 0.7532 0.4795 0.105 Uiso 1 1 calc R . .
H48F H 0.8119 0.6427 0.4714 0.105 Uiso 1 1 calc R . .
C483 C 0.7666(6) 0.7133(10) 0.3898(5) 0.079(4) Uani 1 1 d DU . .
H48G H 0.7383 0.7149 0.3643 0.119 Uiso 1 1 calc R . .
H48H H 0.7927 0.6632 0.3822 0.119 Uiso 1 1 calc R . .
H48I H 0.7857 0.7736 0.3906 0.119 Uiso 1 1 calc R . .
C491 C 0.6250(4) 0.3652(9) 0.3438(4) 0.055(3) Uani 1 1 d DU . .
H49A H 0.6093 0.4244 0.3322 0.083 Uiso 1 1 calc R . .
H49B H 0.6025 0.3399 0.3706 0.083 Uiso 1 1 calc R . .
H49C H 0.6262 0.3203 0.3164 0.083 Uiso 1 1 calc R . .
C492 C 0.7083(5) 0.2917(7) 0.3798(4) 0.054(3) Uani 1 1 d DU . .
H49D H 0.7454 0.3045 0.3916 0.080 Uiso 1 1 calc R . .
H49E H 0.7099 0.2474 0.3521 0.080 Uiso 1 1 calc R . .
H49F H 0.6867 0.2646 0.4067 0.080 Uiso 1 1 calc R . .
C493 C 0.7152(5) 0.4242(8) 0.3200(4) 0.063(4) Uani 1 1 d DU . .
H49G H 0.6977 0.4821 0.3087 0.094 Uiso 1 1 calc R . .
H49H H 0.7167 0.3792 0.2926 0.094 Uiso 1 1 calc R . .
H49I H 0.7523 0.4380 0.3314 0.094 Uiso 1 1 calc R . .
C581 C 0.7830(6) -0.0837(19) 0.6321(13) 0.097(9) Uani 0.60(2) 1 d PDU A 1
H58A H 0.7984 -0.1373 0.6500 0.145 Uiso 0.60(2) 1 calc PR A 1
H58B H 0.7899 -0.0261 0.6508 0.145 Uiso 0.60(2) 1 calc PR A 1
H58C H 0.8001 -0.0791 0.5994 0.145 Uiso 0.60(2) 1 calc PR A 1
C582 C 0.7144(13) -0.1915(12) 0.5982(9) 0.086(8) Uani 0.60(2) 1 d PDU A 1
H58D H 0.7301 -0.2425 0.6179 0.130 Uiso 0.60(2) 1 calc PR A 1
H58E H 0.7329 -0.1884 0.5661 0.130 Uiso 0.60(2) 1 calc PR A 1
H58F H 0.6754 -0.2032 0.5931 0.130 Uiso 0.60(2) 1 calc PR A 1
C583 C 0.6910(10) -0.1063(19) 0.6748(7) 0.077(8) Uani 0.60(2) 1 d PDU A 1
H58G H 0.7054 -0.1596 0.6936 0.115 Uiso 0.60(2) 1 calc PR A 1
H58H H 0.6522 -0.1164 0.6680 0.115 Uiso 0.60(2) 1 calc PR A 1
H58I H 0.6955 -0.0487 0.6942 0.115 Uiso 0.60(2) 1 calc PR A 1
C591 C 0.6367(4) 0.3004(8) 0.6321(4) 0.050(3) Uani 1 1 d DU . .
H59A H 0.6184 0.2613 0.6569 0.075 Uiso 1 1 calc R . .
H59B H 0.6134 0.3060 0.6028 0.075 Uiso 1 1 calc R . .
H59C H 0.6434 0.3628 0.6460 0.075 Uiso 1 1 calc R . .
C592 C 0.7210(4) 0.3175(7) 0.5791(4) 0.050(3) Uani 1 1 d DU . .
H59D H 0.7563 0.2895 0.5705 0.075 Uiso 1 1 calc R . .
H59E H 0.7270 0.3799 0.5934 0.075 Uiso 1 1 calc R . .
H59F H 0.6985 0.3231 0.5493 0.075 Uiso 1 1 calc R . .
C593 C 0.7270(5) 0.2542(8) 0.6643(4) 0.056(3) Uani 1 1 d DU . .
H59G H 0.7630 0.2281 0.6566 0.085 Uiso 1 1 calc R . .
H59H H 0.7093 0.2157 0.6898 0.085 Uiso 1 1 calc R . .
H59I H 0.7312 0.3184 0.6766 0.085 Uiso 1 1 calc R . .
C681 C 0.6422(6) 0.0993(11) 0.2406(5) 0.124(6) Uani 1 1 d DU . .
H68A H 0.6312 0.1650 0.2373 0.186 Uiso 1 1 calc R . .
H68B H 0.6540 0.0754 0.2083 0.186 Uiso 1 1 calc R . .
H68C H 0.6725 0.0946 0.2642 0.186 Uiso 1 1 calc R . .
C682 C 0.5471(6) 0.0499(11) 0.2219(5) 0.125(6) Uani 1 1 d DU . .
H68D H 0.5363 0.1158 0.2188 0.187 Uiso 1 1 calc R . .
H68E H 0.5159 0.0129 0.2335 0.187 Uiso 1 1 calc R . .
H68F H 0.5591 0.0264 0.1896 0.187 Uiso 1 1 calc R . .
C683 C 0.6106(7) -0.0611(8) 0.2636(5) 0.103(6) Uani 1 1 d DU . .
H68G H 0.5797 -0.0978 0.2758 0.154 Uiso 1 1 calc R . .
H68H H 0.6412 -0.0668 0.2868 0.154 Uiso 1 1 calc R . .
H68I H 0.6217 -0.0846 0.2311 0.154 Uiso 1 1 calc R . .
C691 C 0.4304(4) 0.1930(8) 0.4034(4) 0.064(3) Uani 1 1 d DU . .
H69A H 0.4491 0.1868 0.4353 0.095 Uiso 1 1 calc R . .
H69B H 0.4205 0.1308 0.3910 0.095 Uiso 1 1 calc R . .
H69C H 0.3973 0.2307 0.4077 0.095 Uiso 1 1 calc R . .
C692 C 0.4380(5) 0.2523(10) 0.3174(4) 0.072(4) Uani 1 1 d DU . .
H69D H 0.4620 0.2832 0.2934 0.108 Uiso 1 1 calc R . .
H69E H 0.4053 0.2905 0.3225 0.108 Uiso 1 1 calc R . .
H69F H 0.4275 0.1904 0.3049 0.108 Uiso 1 1 calc R . .
C693 C 0.4816(5) 0.3400(7) 0.3855(5) 0.079(4) Uani 1 1 d DU . .
H69G H 0.5007 0.3355 0.4172 0.119 Uiso 1 1 calc R . .
H69H H 0.4477 0.3756 0.3899 0.119 Uiso 1 1 calc R . .
H69I H 0.5049 0.3721 0.3614 0.119 Uiso 1 1 calc R . .
C584 C 0.6754(10) -0.157(3) 0.6462(16) 0.086(11) Uani 0.40(2) 1 d PDU A 2
H58J H 0.6904 -0.2106 0.6643 0.130 Uiso 0.40(2) 1 calc PR A 2
H58K H 0.6529 -0.1795 0.6186 0.130 Uiso 0.40(2) 1 calc PR A 2
H58L H 0.6529 -0.1191 0.6685 0.130 Uiso 0.40(2) 1 calc PR A 2
C585 C 0.7593(16) -0.067(2) 0.6691(12) 0.078(13) Uani 0.40(2) 1 d PDU A 2
H58M H 0.7737 -0.1228 0.6859 0.116 Uiso 0.40(2) 1 calc PR A 2
H58N H 0.7383 -0.0294 0.6927 0.116 Uiso 0.40(2) 1 calc PR A 2
H58O H 0.7897 -0.0297 0.6562 0.116 Uiso 0.40(2) 1 calc PR A 2
C586 C 0.7569(17) -0.156(3) 0.5905(10) 0.087(12) Uani 0.40(2) 1 d PDU A 2
H58P H 0.7724 -0.2097 0.6084 0.131 Uiso 0.40(2) 1 calc PR A 2
H58Q H 0.7865 -0.1175 0.5771 0.131 Uiso 0.40(2) 1 calc PR A 2
H58R H 0.7341 -0.1790 0.5632 0.131 Uiso 0.40(2) 1 calc PR A 2
C71 C 0.2793(15) -0.589(3) 0.1777(18) 0.49(3) Uani 1 1 d DU . .
H71A H 0.2735 -0.6147 0.1444 0.739 Uiso 1 1 calc R . .
H71B H 0.2584 -0.5310 0.1814 0.739 Uiso 1 1 calc R . .
H71C H 0.2670 -0.6348 0.2024 0.739 Uiso 1 1 calc R . .
C72 C 0.3397(15) -0.569(3) 0.1853(10) 0.349(16) Uani 1 1 d DU . .
H72A H 0.3624 -0.6213 0.1729 0.419 Uiso 1 1 calc R . .
H72B H 0.3505 -0.5106 0.1681 0.419 Uiso 1 1 calc R . .
C73 C 0.3453(18) -0.559(2) 0.2399(11) 0.329(14) Uani 1 1 d DU . .
H73A H 0.3091 -0.5480 0.2550 0.394 Uiso 1 1 calc R . .
H73B H 0.3609 -0.6166 0.2542 0.394 Uiso 1 1 calc R . .
C74 C 0.3807(15) -0.480(2) 0.2503(10) 0.273(13) Uani 1 1 d DU . .
H74A H 0.3666 -0.4231 0.2338 0.327 Uiso 1 1 calc R . .
H74B H 0.4177 -0.4929 0.2374 0.327 Uiso 1 1 calc R . .
C75 C 0.3834(9) -0.4642(16) 0.3048(8) 0.184(10) Uani 1 1 d DU . .
H75A H 0.4150 -0.4250 0.3126 0.277 Uiso 1 1 calc R . .
H75B H 0.3868 -0.5246 0.3218 0.277 Uiso 1 1 calc R . .
H75C H 0.3500 -0.4327 0.3158 0.277 Uiso 1 1 calc R . .


_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
Au1 C1 1.957(10) . ?
Au1 S1 2.311(3) . ?
S1 C6 1.791(12) . ?
S1 C7 1.826(11) . ?
C1 N2 1.363(12) . ?
C1 N5 1.369(13) . ?
N2 C3 1.404(11) . ?
N2 C11 1.430(12) . ?
C3 C4 1.339(15) . ?
C3 H3 0.9500 . ?
C4 N5 1.387(13) . ?
C4 H4 0.9500 . ?
N5 C21 1.471(12) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C11 C12 1.373(14) . ?
C11 C16 1.393(14) . ?
C12 C13 1.413(15) . ?
C12 C17 1.505(14) . ?
C13 C14 1.393(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.374(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(14) . ?
C15 H15 0.9500 . ?
C16 C19 1.521(14) . ?
C17 C172 1.509(15) . ?
C17 C171 1.528(14) . ?
C17 H17 1.0000 . ?
C19 C191 1.527(14) . ?
C19 C192 1.524(16) . ?
C19 H19 1.0000 . ?
C21 C22 1.388(16) . ?
C21 C26 1.404(16) . ?
C22 C23 1.387(16) . ?
C22 C27 1.528(17) . ?
C23 C24 1.378(17) . ?
C23 H23 0.9500 . ?
C24 C25 1.340(17) . ?
C24 H24 0.9500 . ?
C25 C26 1.400(17) . ?
C25 H25 0.9500 . ?
C26 C29 1.528(17) . ?
C27 C271 1.520(17) . ?
C27 C272 1.547(17) . ?
C27 H27 1.0000 . ?
C29 C291 1.525(18) . ?
C29 C292 1.528(19) . ?
C29 H29 1.0000 . ?
Al1 O5 1.708(7) . ?
Al1 O3 1.714(7) . ?
Al1 O6 1.741(7) . ?
Al1 O4 1.742(7) . ?
O3 C31 1.354(11) . ?
O4 C41 1.334(11) . ?
O5 C51 1.354(11) . ?
O6 C61 1.360(11) . ?
C31 C32 1.407(15) . ?
C31 C36 1.426(14) . ?
C32 C33 1.394(14) . ?
C32 C37 1.494(14) . ?
C33 C34 1.356(17) . ?
C33 H33 0.9500 . ?
C34 C35 1.352(17) . ?
C34 C38 1.572(17) . ?
C35 C36 1.389(15) . ?
C35 H35 0.9500 . ?
C36 C39 1.521(15) . ?
C37 C47 1.537(15) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C39 C392 1.521(10) . ?
C39 C393 1.539(10) . ?
C39 C391 1.544(11) . ?
C41 C42 1.423(13) . ?
C41 C46 1.424(12) . ?
C42 C43 1.372(14) . ?
C42 C47 1.479(14) . ?
C43 C44 1.429(16) . ?
C43 H43 0.9500 . ?
C44 C45 1.348(15) . ?
C44 C48 1.533(14) . ?
C45 C46 1.417(14) . ?
C45 H45 0.9500 . ?
C46 C49 1.561(14) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C482 1.537(10) . ?
C48 C483 1.541(11) . ?
C48 C481 1.542(10) . ?
C49 C491 1.510(10) . ?
C49 C492 1.517(10) . ?
C49 C493 1.530(10) . ?
C51 C52 1.378(14) . ?
C51 C56 1.427(14) . ?
C52 C53 1.407(14) . ?
C52 C57 1.511(14) . ?
C53 C54 1.392(14) . ?
C53 H53 0.9500 . ?
C54 C55 1.416(14) . ?
C54 C58 1.490(14) . ?
C55 C56 1.385(14) . ?
C55 H55 0.9500 . ?
C56 C59 1.541(14) . ?
C57 C67 1.565(14) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C581 1.516(12) . ?
C58 C583 1.528(12) . ?
C58 C584 1.526(13) . ?
C58 C586 1.536(13) . ?
C58 C585 1.543(13) . ?
C58 C582 1.551(12) . ?
C59 C593 1.537(9) . ?
C59 C592 1.545(10) . ?
C59 C591 1.550(10) . ?
C61 C66 1.390(14) . ?
C61 C62 1.430(15) . ?
C62 C63 1.372(14) . ?
C62 C67 1.514(13) . ?
C63 C64 1.393(14) . ?
C63 H63 0.9500 . ?
C64 C65 1.369(15) . ?
C64 C68 1.547(14) . ?
C65 C66 1.395(14) . ?
C65 H65 0.9500 . ?
C66 C69 1.568(14) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C683 1.524(11) . ?
C68 C681 1.526(11) . ?
C68 C682 1.535(11) . ?
C69 C691 1.523(10) . ?
C69 C692 1.525(10) . ?
C69 C693 1.539(10) . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C191 H19A 0.9800 . ?
C191 H19B 0.9800 . ?
C191 H19C 0.9800 . ?
C192 H19D 0.9800 . ?
C192 H19E 0.9800 . ?
C192 H19F 0.9800 . ?
C271 H27A 0.9800 . ?
C271 H27B 0.9800 . ?
C271 H27C 0.9800 . ?
C272 H27D 0.9800 . ?
C272 H27E 0.9800 . ?
C272 H27F 0.9800 . ?
C291 H29A 0.9800 . ?
C291 H29B 0.9800 . ?
C291 H29C 0.9800 . ?
C292 H29D 0.9800 . ?
C292 H29E 0.9800 . ?
C292 H29F 0.9800 . ?
C38 C381 1.499(12) . ?
C38 C382 1.512(11) . ?
C38 C383 1.533(12) . ?
C381 H38A 0.9800 . ?
C381 H38B 0.9800 . ?
C381 H38C 0.9800 . ?
C382 H38D 0.9800 . ?
C382 H38E 0.9800 . ?
C382 H38F 0.9800 . ?
C383 H38G 0.9800 . ?
C383 H38H 0.9800 . ?
C383 H38I 0.9800 . ?
C391 H39A 0.9800 . ?
C391 H39B 0.9800 . ?
C391 H39C 0.9800 . ?
C392 H39D 0.9800 . ?
C392 H39E 0.9800 . ?
C392 H39F 0.9800 . ?
C393 H39G 0.9800 . ?
C393 H39H 0.9800 . ?
C393 H39I 0.9800 . ?
C481 H48A 0.9800 . ?
C481 H48B 0.9800 . ?
C481 H48C 0.9800 . ?
C482 H48D 0.9800 . ?
C482 H48E 0.9800 . ?
C482 H48F 0.9800 . ?
C483 H48G 0.9800 . ?
C483 H48H 0.9800 . ?
C483 H48I 0.9800 . ?
C491 H49A 0.9800 . ?
C491 H49B 0.9800 . ?
C491 H49C 0.9800 . ?
C492 H49D 0.9800 . ?
C492 H49E 0.9800 . ?
C492 H49F 0.9800 . ?
C493 H49G 0.9800 . ?
C493 H49H 0.9800 . ?
C493 H49I 0.9800 . ?
C581 H58A 0.9800 . ?
C581 H58B 0.9800 . ?
C581 H58C 0.9800 . ?
C582 H58D 0.9800 . ?
C582 H58E 0.9800 . ?
C582 H58F 0.9800 . ?
C583 H58G 0.9800 . ?
C583 H58H 0.9800 . ?
C583 H58I 0.9800 . ?
C591 H59A 0.9800 . ?
C591 H59B 0.9800 . ?
C591 H59C 0.9800 . ?
C592 H59D 0.9800 . ?
C592 H59E 0.9800 . ?
C592 H59F 0.9800 . ?
C593 H59G 0.9800 . ?
C593 H59H 0.9800 . ?
C593 H59I 0.9800 . ?
C681 H68A 0.9800 . ?
C681 H68B 0.9800 . ?
C681 H68C 0.9800 . ?
C682 H68D 0.9800 . ?
C682 H68E 0.9800 . ?
C682 H68F 0.9800 . ?
C683 H68G 0.9800 . ?
C683 H68H 0.9800 . ?
C683 H68I 0.9800 . ?
C691 H69A 0.9800 . ?
C691 H69B 0.9800 . ?
C691 H69C 0.9800 . ?
C692 H69D 0.9800 . ?
C692 H69E 0.9800 . ?
C692 H69F 0.9800 . ?
C693 H69G 0.9800 . ?
C693 H69H 0.9800 . ?
C693 H69I 0.9800 . ?
C584 H58J 0.9800 . ?
C584 H58K 0.9800 . ?
C584 H58L 0.9800 . ?
C585 H58M 0.9800 . ?
C585 H58N 0.9800 . ?
C585 H58O 0.9800 . ?
C586 H58P 0.9800 . ?
C586 H58Q 0.9800 . ?
C586 H58R 0.9800 . ?
C71 C72 1.52(2) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.49(2) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.45(2) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.489(19) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 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
C1 Au1 S1 177.2(3) . . ?
C6 S1 C7 102.1(6) . . ?
C6 S1 Au1 102.7(4) . . ?
C7 S1 Au1 104.8(4) . . ?
N2 C1 N5 102.4(8) . . ?
N2 C1 Au1 127.2(8) . . ?
N5 C1 Au1 130.4(8) . . ?
C1 N2 C3 111.9(9) . . ?
C1 N2 C11 123.2(8) . . ?
C3 N2 C11 124.7(9) . . ?
C4 C3 N2 106.6(9) . . ?
C4 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
C3 C4 N5 106.3(9) . . ?
C3 C4 H4 126.9 . . ?
N5 C4 H4 126.9 . . ?
C1 N5 C4 112.8(9) . . ?
C1 N5 C21 124.4(9) . . ?
C4 N5 C21 122.4(9) . . ?
S1 C6 H6A 109.5 . . ?
S1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
S1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
S1 C7 H7A 109.5 . . ?
S1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
S1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C12 C11 C16 123.6(10) . . ?
C12 C11 N2 117.4(9) . . ?
C16 C11 N2 118.9(9) . . ?
C11 C12 C13 117.2(11) . . ?
C11 C12 C17 124.0(10) . . ?
C13 C12 C17 118.7(10) . . ?
C14 C13 C12 121.2(12) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C15 C14 C13 118.2(12) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
C14 C15 C16 123.0(12) . . ?
C14 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C15 C16 C11 116.7(10) . . ?
C15 C16 C19 121.4(10) . . ?
C11 C16 C19 122.0(10) . . ?
C12 C17 C172 112.6(10) . . ?
C12 C17 C171 111.6(9) . . ?
C172 C17 C171 108.9(10) . . ?
C12 C17 H17 107.8 . . ?
C172 C17 H17 107.8 . . ?
C171 C17 H17 107.8 . . ?
C16 C19 C191 114.3(9) . . ?
C16 C19 C192 112.1(10) . . ?
C191 C19 C192 108.9(10) . . ?
C16 C19 H19 107.0 . . ?
C191 C19 H19 107.0 . . ?
C192 C19 H19 107.0 . . ?
C22 C21 C26 124.1(11) . . ?
C22 C21 N5 119.9(10) . . ?
C26 C21 N5 116.0(10) . . ?
C21 C22 C23 117.0(12) . . ?
C21 C22 C27 123.8(12) . . ?
C23 C22 C27 119.3(12) . . ?
C24 C23 C22 119.7(13) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 122.5(13) . . ?
C25 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
C24 C25 C26 121.1(13) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C21 115.5(12) . . ?
C25 C26 C29 119.6(12) . . ?
C21 C26 C29 124.6(12) . . ?
C271 C27 C22 111.5(11) . . ?
C271 C27 C272 108.2(11) . . ?
C22 C27 C272 110.0(12) . . ?
C271 C27 H27 109.0 . . ?
C22 C27 H27 109.0 . . ?
C272 C27 H27 109.0 . . ?
C291 C29 C292 113.7(12) . . ?
C291 C29 C26 110.6(13) . . ?
C292 C29 C26 112.2(13) . . ?
C291 C29 H29 106.6 . . ?
C292 C29 H29 106.6 . . ?
C26 C29 H29 106.6 . . ?
O5 Al1 O3 107.5(4) . . ?
O5 Al1 O6 118.5(4) . . ?
O3 Al1 O6 99.1(3) . . ?
O5 Al1 O4 107.0(3) . . ?
O3 Al1 O4 120.2(4) . . ?
O6 Al1 O4 105.1(3) . . ?
C31 O3 Al1 153.9(7) . . ?
C41 O4 Al1 149.9(6) . . ?
C51 O5 Al1 155.5(7) . . ?
C61 O6 Al1 138.0(8) . . ?
O3 C31 C32 118.4(10) . . ?
O3 C31 C36 121.2(10) . . ?
C32 C31 C36 120.4(10) . . ?
C33 C32 C31 118.1(11) . . ?
C33 C32 C37 122.8(11) . . ?
C31 C32 C37 119.1(10) . . ?
C34 C33 C32 122.3(13) . . ?
C34 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C35 C34 C33 118.8(12) . . ?
C35 C34 C38 123.0(13) . . ?
C33 C34 C38 118.1(13) . . ?
C34 C35 C36 124.2(12) . . ?
C34 C35 H35 117.9 . . ?
C36 C35 H35 117.9 . . ?
C35 C36 C31 116.2(11) . . ?
C35 C36 C39 122.5(10) . . ?
C31 C36 C39 121.2(10) . . ?
C32 C37 C47 114.7(9) . . ?
C32 C37 H37A 108.6 . . ?
C47 C37 H37A 108.6 . . ?
C32 C37 H37B 108.6 . . ?
C47 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C392 C39 C36 111.7(10) . . ?
C392 C39 C393 107.3(9) . . ?
C36 C39 C393 110.9(9) . . ?
C392 C39 C391 108.5(9) . . ?
C36 C39 C391 108.0(9) . . ?
C393 C39 C391 110.5(10) . . ?
O4 C41 C42 121.7(10) . . ?
O4 C41 C46 120.9(9) . . ?
C42 C41 C46 117.3(10) . . ?
C43 C42 C41 122.5(11) . . ?
C43 C42 C47 120.2(10) . . ?
C41 C42 C47 117.3(10) . . ?
C42 C43 C44 120.4(11) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C45 C44 C43 117.0(10) . . ?
C45 C44 C48 124.3(12) . . ?
C43 C44 C48 118.5(11) . . ?
C44 C45 C46 125.2(11) . . ?
C44 C45 H45 117.4 . . ?
C46 C45 H45 117.4 . . ?
C45 C46 C41 117.6(10) . . ?
C45 C46 C49 120.6(9) . . ?
C41 C46 C49 121.8(9) . . ?
C42 C47 C37 112.6(9) . . ?
C42 C47 H47A 109.1 . . ?
C37 C47 H47A 109.1 . . ?
C42 C47 H47B 109.1 . . ?
C37 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
C44 C48 C482 107.1(10) . . ?
C44 C48 C483 113.4(10) . . ?
C482 C48 C483 107.7(8) . . ?
C44 C48 C481 112.1(8) . . ?
C482 C48 C481 108.1(9) . . ?
C483 C48 C481 108.2(10) . . ?
C491 C49 C492 111.0(8) . . ?
C491 C49 C493 107.4(9) . . ?
C492 C49 C493 109.8(8) . . ?
C491 C49 C46 109.0(9) . . ?
C492 C49 C46 108.7(8) . . ?
C493 C49 C46 111.0(8) . . ?
O5 C51 C52 120.4(9) . . ?
O5 C51 C56 120.9(9) . . ?
C52 C51 C56 118.7(10) . . ?
C51 C52 C53 121.0(10) . . ?
C51 C52 C57 119.7(10) . . ?
C53 C52 C57 119.3(10) . . ?
C54 C53 C52 122.9(11) . . ?
C54 C53 H53 118.6 . . ?
C52 C53 H53 118.6 . . ?
C53 C54 C55 114.2(10) . . ?
C53 C54 C58 123.5(10) . . ?
C55 C54 C58 122.3(10) . . ?
C56 C55 C54 125.1(11) . . ?
C56 C55 H55 117.4 . . ?
C54 C55 H55 117.4 . . ?
C55 C56 C51 118.0(10) . . ?
C55 C56 C59 120.9(9) . . ?
C51 C56 C59 121.1(9) . . ?
C52 C57 C67 110.8(8) . . ?
C52 C57 H57A 109.5 . . ?
C67 C57 H57A 109.5 . . ?
C52 C57 H57B 109.5 . . ?
C67 C57 H57B 109.5 . . ?
H57A C57 H57B 108.1 . . ?
C54 C58 C581 109.3(12) . . ?
C54 C58 C583 106.9(12) . . ?
C581 C58 C583 114.1(13) . . ?
C54 C58 C584 108.9(15) . . ?
C581 C58 C584 140.5(17) . . ?
C583 C58 C584 43.3(14) . . ?
C54 C58 C586 110.0(15) . . ?
C581 C58 C586 65.7(15) . . ?
C583 C58 C586 140.4(18) . . ?
C584 C58 C586 109.6(15) . . ?
C54 C58 C585 111.8(16) . . ?
C581 C58 C585 45.4(14) . . ?
C583 C58 C585 70.5(14) . . ?
C584 C58 C585 109.3(14) . . ?
C586 C58 C585 107.2(14) . . ?
C54 C58 C582 113.7(12) . . ?
C581 C58 C582 106.4(12) . . ?
C583 C58 C582 106.6(12) . . ?
C584 C58 C582 66.3(15) . . ?
C586 C58 C582 44.8(14) . . ?
C585 C58 C582 132.9(17) . . ?
C593 C59 C56 113.6(9) . . ?
C593 C59 C592 107.0(8) . . ?
C56 C59 C592 110.3(8) . . ?
C593 C59 C591 106.2(8) . . ?
C56 C59 C591 109.9(8) . . ?
C592 C59 C591 109.5(8) . . ?
O6 C61 C66 121.3(10) . . ?
O6 C61 C62 118.2(10) . . ?
C66 C61 C62 120.2(9) . . ?
C63 C62 C61 118.4(10) . . ?
C63 C62 C67 121.5(10) . . ?
C61 C62 C67 119.7(9) . . ?
C62 C63 C64 121.7(11) . . ?
C62 C63 H63 119.2 . . ?
C64 C63 H63 119.2 . . ?
C65 C64 C63 118.7(10) . . ?
C65 C64 C68 122.2(10) . . ?
C63 C64 C68 119.1(10) . . ?
C64 C65 C66 122.5(11) . . ?
C64 C65 H65 118.8 . . ?
C66 C65 H65 118.8 . . ?
C61 C66 C65 118.1(10) . . ?
C61 C66 C69 122.7(9) . . ?
C65 C66 C69 119.2(9) . . ?
C62 C67 C57 114.0(8) . . ?
C62 C67 H67A 108.7 . . ?
C57 C67 H67A 108.7 . . ?
C62 C67 H67B 108.7 . . ?
C57 C67 H67B 108.7 . . ?
H67A C67 H67B 107.6 . . ?
C683 C68 C681 109.8(11) . . ?
C683 C68 C682 109.0(10) . . ?
C681 C68 C682 108.7(10) . . ?
C683 C68 C64 110.8(9) . . ?
C681 C68 C64 106.8(9) . . ?
C682 C68 C64 111.6(10) . . ?
C691 C69 C692 108.9(9) . . ?
C691 C69 C693 109.0(9) . . ?
C692 C69 C693 107.3(9) . . ?
C691 C69 C66 106.7(8) . . ?
C692 C69 C66 113.1(9) . . ?
C693 C69 C66 111.8(9) . . ?
C17 C171 H17A 109.5 . . ?
C17 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C17 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C17 C172 H17D 109.5 . . ?
C17 C172 H17E 109.5 . . ?
H17D C172 H17E 109.5 . . ?
C17 C172 H17F 109.5 . . ?
H17D C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
C19 C191 H19A 109.5 . . ?
C19 C191 H19B 109.5 . . ?
H19A C191 H19B 109.5 . . ?
C19 C191 H19C 109.5 . . ?
H19A C191 H19C 109.5 . . ?
H19B C191 H19C 109.5 . . ?
C19 C192 H19D 109.5 . . ?
C19 C192 H19E 109.5 . . ?
H19D C192 H19E 109.5 . . ?
C19 C192 H19F 109.5 . . ?
H19D C192 H19F 109.5 . . ?
H19E C192 H19F 109.5 . . ?
C27 C271 H27A 109.5 . . ?
C27 C271 H27B 109.5 . . ?
H27A C271 H27B 109.5 . . ?
C27 C271 H27C 109.5 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
C27 C272 H27D 109.5 . . ?
C27 C272 H27E 109.5 . . ?
H27D C272 H27E 109.5 . . ?
C27 C272 H27F 109.5 . . ?
H27D C272 H27F 109.5 . . ?
H27E C272 H27F 109.5 . . ?
C29 C291 H29A 109.5 . . ?
C29 C291 H29B 109.5 . . ?
H29A C291 H29B 109.5 . . ?
C29 C291 H29C 109.5 . . ?
H29A C291 H29C 109.5 . . ?
H29B C291 H29C 109.5 . . ?
C29 C292 H29D 109.5 . . ?
C29 C292 H29E 109.5 . . ?
H29D C292 H29E 109.5 . . ?
C29 C292 H29F 109.5 . . ?
H29D C292 H29F 109.5 . . ?
H29E C292 H29F 109.5 . . ?
C381 C38 C382 109.4(12) . . ?
C381 C38 C383 109.2(14) . . ?
C382 C38 C383 107.7(12) . . ?
C381 C38 C34 108.9(11) . . ?
C382 C38 C34 110.7(12) . . ?
C383 C38 C34 110.9(13) . . ?
C38 C381 H38A 109.5 . . ?
C38 C381 H38B 109.5 . . ?
H38A C381 H38B 109.5 . . ?
C38 C381 H38C 109.5 . . ?
H38A C381 H38C 109.5 . . ?
H38B C381 H38C 109.5 . . ?
C38 C382 H38D 109.5 . . ?
C38 C382 H38E 109.5 . . ?
H38D C382 H38E 109.5 . . ?
C38 C382 H38F 109.5 . . ?
H38D C382 H38F 109.5 . . ?
H38E C382 H38F 109.5 . . ?
C38 C383 H38G 109.5 . . ?
C38 C383 H38H 109.5 . . ?
H38G C383 H38H 109.5 . . ?
C38 C383 H38I 109.5 . . ?
H38G C383 H38I 109.5 . . ?
H38H C383 H38I 109.5 . . ?
C39 C391 H39A 109.5 . . ?
C39 C391 H39B 109.5 . . ?
H39A C391 H39B 109.5 . . ?
C39 C391 H39C 109.5 . . ?
H39A C391 H39C 109.5 . . ?
H39B C391 H39C 109.5 . . ?
C39 C392 H39D 109.5 . . ?
C39 C392 H39E 109.5 . . ?
H39D C392 H39E 109.5 . . ?
C39 C392 H39F 109.5 . . ?
H39D C392 H39F 109.5 . . ?
H39E C392 H39F 109.5 . . ?
C39 C393 H39G 109.5 . . ?
C39 C393 H39H 109.5 . . ?
H39G C393 H39H 109.5 . . ?
C39 C393 H39I 109.5 . . ?
H39G C393 H39I 109.5 . . ?
H39H C393 H39I 109.5 . . ?
C48 C481 H48A 109.5 . . ?
C48 C481 H48B 109.5 . . ?
H48A C481 H48B 109.5 . . ?
C48 C481 H48C 109.5 . . ?
H48A C481 H48C 109.5 . . ?
H48B C481 H48C 109.5 . . ?
C48 C482 H48D 109.5 . . ?
C48 C482 H48E 109.5 . . ?
H48D C482 H48E 109.5 . . ?
C48 C482 H48F 109.5 . . ?
H48D C482 H48F 109.5 . . ?
H48E C482 H48F 109.5 . . ?
C48 C483 H48G 109.5 . . ?
C48 C483 H48H 109.5 . . ?
H48G C483 H48H 109.5 . . ?
C48 C483 H48I 109.5 . . ?
H48G C483 H48I 109.5 . . ?
H48H C483 H48I 109.5 . . ?
C49 C491 H49A 109.5 . . ?
C49 C491 H49B 109.5 . . ?
H49A C491 H49B 109.5 . . ?
C49 C491 H49C 109.5 . . ?
H49A C491 H49C 109.5 . . ?
H49B C491 H49C 109.5 . . ?
C49 C492 H49D 109.5 . . ?
C49 C492 H49E 109.5 . . ?
H49D C492 H49E 109.5 . . ?
C49 C492 H49F 109.5 . . ?
H49D C492 H49F 109.5 . . ?
H49E C492 H49F 109.5 . . ?
C49 C493 H49G 109.5 . . ?
C49 C493 H49H 109.5 . . ?
H49G C493 H49H 109.5 . . ?
C49 C493 H49I 109.5 . . ?
H49G C493 H49I 109.5 . . ?
H49H C493 H49I 109.5 . . ?
C58 C581 H58A 109.5 . . ?
C58 C581 H58B 109.5 . . ?
H58A C581 H58B 109.5 . . ?
C58 C581 H58C 109.5 . . ?
H58A C581 H58C 109.5 . . ?
H58B C581 H58C 109.5 . . ?
C58 C582 H58D 109.5 . . ?
C58 C582 H58E 109.5 . . ?
H58D C582 H58E 109.5 . . ?
C58 C582 H58F 109.5 . . ?
H58D C582 H58F 109.5 . . ?
H58E C582 H58F 109.5 . . ?
C58 C583 H58G 109.5 . . ?
C58 C583 H58H 109.5 . . ?
H58G C583 H58H 109.5 . . ?
C58 C583 H58I 109.5 . . ?
H58G C583 H58I 109.5 . . ?
H58H C583 H58I 109.5 . . ?
C59 C591 H59A 109.5 . . ?
C59 C591 H59B 109.5 . . ?
H59A C591 H59B 109.5 . . ?
C59 C591 H59C 109.5 . . ?
H59A C591 H59C 109.5 . . ?
H59B C591 H59C 109.5 . . ?
C59 C592 H59D 109.5 . . ?
C59 C592 H59E 109.5 . . ?
H59D C592 H59E 109.5 . . ?
C59 C592 H59F 109.5 . . ?
H59D C592 H59F 109.5 . . ?
H59E C592 H59F 109.5 . . ?
C59 C593 H59G 109.5 . . ?
C59 C593 H59H 109.5 . . ?
H59G C593 H59H 109.5 . . ?
C59 C593 H59I 109.5 . . ?
H59G C593 H59I 109.5 . . ?
H59H C593 H59I 109.5 . . ?
C68 C681 H68A 109.5 . . ?
C68 C681 H68B 109.5 . . ?
H68A C681 H68B 109.5 . . ?
C68 C681 H68C 109.5 . . ?
H68A C681 H68C 109.5 . . ?
H68B C681 H68C 109.5 . . ?
C68 C682 H68D 109.5 . . ?
C68 C682 H68E 109.5 . . ?
H68D C682 H68E 109.5 . . ?
C68 C682 H68F 109.5 . . ?
H68D C682 H68F 109.5 . . ?
H68E C682 H68F 109.5 . . ?
C68 C683 H68G 109.5 . . ?
C68 C683 H68H 109.5 . . ?
H68G C683 H68H 109.5 . . ?
C68 C683 H68I 109.5 . . ?
H68G C683 H68I 109.5 . . ?
H68H C683 H68I 109.5 . . ?
C69 C691 H69A 109.5 . . ?
C69 C691 H69B 109.5 . . ?
H69A C691 H69B 109.5 . . ?
C69 C691 H69C 109.5 . . ?
H69A C691 H69C 109.5 . . ?
H69B C691 H69C 109.5 . . ?
C69 C692 H69D 109.5 . . ?
C69 C692 H69E 109.5 . . ?
H69D C692 H69E 109.5 . . ?
C69 C692 H69F 109.5 . . ?
H69D C692 H69F 109.5 . . ?
H69E C692 H69F 109.5 . . ?
C69 C693 H69G 109.5 . . ?
C69 C693 H69H 109.5 . . ?
H69G C693 H69H 109.5 . . ?
C69 C693 H69I 109.5 . . ?
H69G C693 H69I 109.5 . . ?
H69H C693 H69I 109.5 . . ?
C58 C584 H58J 109.5 . . ?
C58 C584 H58K 109.5 . . ?
H58J C584 H58K 109.5 . . ?
C58 C584 H58L 109.5 . . ?
H58J C584 H58L 109.5 . . ?
H58K C584 H58L 109.5 . . ?
C58 C585 H58M 109.5 . . ?
C58 C585 H58N 109.5 . . ?
H58M C585 H58N 109.5 . . ?
C58 C585 H58O 109.5 . . ?
H58M C585 H58O 109.5 . . ?
H58N C585 H58O 109.5 . . ?
C58 C586 H58P 109.5 . . ?
C58 C586 H58Q 109.5 . . ?
H58P C586 H58Q 109.5 . . ?
C58 C586 H58R 109.5 . . ?
H58P C586 H58R 109.5 . . ?
H58Q C586 H58R 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 C71 104(3) . . ?
C73 C72 H72A 111.0 . . ?
C71 C72 H72A 110.9 . . ?
C73 C72 H72B 110.9 . . ?
C71 C72 H72B 110.9 . . ?
H72A C72 H72B 109.0 . . ?
C74 C73 C72 109(3) . . ?
C74 C73 H73A 109.9 . . ?
C72 C73 H73A 109.9 . . ?
C74 C73 H73B 109.9 . . ?
C72 C73 H73B 109.9 . . ?
H73A C73 H73B 108.3 . . ?
C73 C74 C75 110(3) . . ?
C73 C74 H74A 109.7 . . ?
C75 C74 H74A 109.7 . . ?
C73 C74 H74B 109.7 . . ?
C75 C74 H74B 109.7 . . ?
H74A C74 H74B 108.2 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 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
C1 Au1 S1 C6 -24(7) . . . . ?
C1 Au1 S1 C7 82(7) . . . . ?
S1 Au1 C1 N2 -50(7) . . . . ?
S1 Au1 C1 N5 127(6) . . . . ?
N5 C1 N2 C3 0.4(10) . . . . ?
Au1 C1 N2 C3 178.2(7) . . . . ?
N5 C1 N2 C11 175.2(8) . . . . ?
Au1 C1 N2 C11 -7.0(13) . . . . ?
C1 N2 C3 C4 0.3(11) . . . . ?
C11 N2 C3 C4 -174.4(9) . . . . ?
N2 C3 C4 N5 -0.9(11) . . . . ?
N2 C1 N5 C4 -1.0(11) . . . . ?
Au1 C1 N5 C4 -178.7(8) . . . . ?
N2 C1 N5 C21 -173.3(9) . . . . ?
Au1 C1 N5 C21 9.0(15) . . . . ?
C3 C4 N5 C1 1.2(12) . . . . ?
C3 C4 N5 C21 173.7(9) . . . . ?
C1 N2 C11 C12 -70.2(12) . . . . ?
C3 N2 C11 C12 103.9(11) . . . . ?
C1 N2 C11 C16 105.7(11) . . . . ?
C3 N2 C11 C16 -80.2(12) . . . . ?
C16 C11 C12 C13 -0.3(16) . . . . ?
N2 C11 C12 C13 175.4(9) . . . . ?
C16 C11 C12 C17 175.9(10) . . . . ?
N2 C11 C12 C17 -8.3(15) . . . . ?
C11 C12 C13 C14 -2.4(18) . . . . ?
C17 C12 C13 C14 -178.9(11) . . . . ?
C12 C13 C14 C15 4(2) . . . . ?
C13 C14 C15 C16 -3(2) . . . . ?
C14 C15 C16 C11 0.4(19) . . . . ?
C14 C15 C16 C19 179.5(12) . . . . ?
C12 C11 C16 C15 1.3(17) . . . . ?
N2 C11 C16 C15 -174.4(10) . . . . ?
C12 C11 C16 C19 -177.8(10) . . . . ?
N2 C11 C16 C19 6.6(15) . . . . ?
C11 C12 C17 C172 128.4(12) . . . . ?
C13 C12 C17 C172 -55.4(14) . . . . ?
C11 C12 C17 C171 -108.7(12) . . . . ?
C13 C12 C17 C171 67.6(14) . . . . ?
C15 C16 C19 C191 -22.0(16) . . . . ?
C11 C16 C19 C191 157.1(10) . . . . ?
C15 C16 C19 C192 102.6(13) . . . . ?
C11 C16 C19 C192 -78.4(14) . . . . ?
C1 N5 C21 C22 -87.4(14) . . . . ?
C4 N5 C21 C22 101.0(14) . . . . ?
C1 N5 C21 C26 91.8(13) . . . . ?
C4 N5 C21 C26 -79.8(14) . . . . ?
C26 C21 C22 C23 1(2) . . . . ?
N5 C21 C22 C23 -179.5(11) . . . . ?
C26 C21 C22 C27 179.7(13) . . . . ?
N5 C21 C22 C27 -1(2) . . . . ?
C21 C22 C23 C24 0(2) . . . . ?
C27 C22 C23 C24 -178.0(13) . . . . ?
C22 C23 C24 C25 -3(2) . . . . ?
C23 C24 C25 C26 4(2) . . . . ?
C24 C25 C26 C21 -2(2) . . . . ?
C24 C25 C26 C29 -176.0(14) . . . . ?
C22 C21 C26 C25 -1(2) . . . . ?
N5 C21 C26 C25 -180.0(11) . . . . ?
C22 C21 C26 C29 173.3(14) . . . . ?
N5 C21 C26 C29 -5.9(19) . . . . ?
C21 C22 C27 C271 -133.2(14) . . . . ?
C23 C22 C27 C271 45.1(19) . . . . ?
C21 C22 C27 C272 106.7(15) . . . . ?
C23 C22 C27 C272 -74.9(16) . . . . ?
C25 C26 C29 C291 -60.6(19) . . . . ?
C21 C26 C29 C291 125.6(15) . . . . ?
C25 C26 C29 C292 67.5(19) . . . . ?
C21 C26 C29 C292 -106.3(16) . . . . ?
O5 Al1 O3 C31 65.1(17) . . . . ?
O6 Al1 O3 C31 -171.0(16) . . . . ?
O4 Al1 O3 C31 -57.5(17) . . . . ?
O5 Al1 O4 C41 -66.6(14) . . . . ?
O3 Al1 O4 C41 56.2(14) . . . . ?
O6 Al1 O4 C41 166.5(13) . . . . ?
O3 Al1 O5 C51 97.3(15) . . . . ?
O6 Al1 O5 C51 -13.9(17) . . . . ?
O4 Al1 O5 C51 -132.3(15) . . . . ?
O5 Al1 O6 C61 -80.0(10) . . . . ?
O3 Al1 O6 C61 164.3(10) . . . . ?
O4 Al1 O6 C61 39.5(10) . . . . ?
Al1 O3 C31 C32 47(2) . . . . ?
Al1 O3 C31 C36 -135.4(14) . . . . ?
O3 C31 C32 C33 178.1(10) . . . . ?
C36 C31 C32 C33 0.7(17) . . . . ?
O3 C31 C32 C37 -1.6(16) . . . . ?
C36 C31 C32 C37 -179.0(10) . . . . ?
C31 C32 C33 C34 0(2) . . . . ?
C37 C32 C33 C34 179.8(13) . . . . ?
C32 C33 C34 C35 -2(2) . . . . ?
C32 C33 C34 C38 -177.6(12) . . . . ?
C33 C34 C35 C36 3(2) . . . . ?
C38 C34 C35 C36 178.3(12) . . . . ?
C34 C35 C36 C31 -1.7(19) . . . . ?
C34 C35 C36 C39 179.3(12) . . . . ?
O3 C31 C36 C35 -177.3(10) . . . . ?
C32 C31 C36 C35 0.0(16) . . . . ?
O3 C31 C36 C39 1.7(15) . . . . ?
C32 C31 C36 C39 179.0(10) . . . . ?
C33 C32 C37 C47 104.9(13) . . . . ?
C31 C32 C37 C47 -75.5(14) . . . . ?
C35 C36 C39 C392 -2.0(15) . . . . ?
C31 C36 C39 C392 179.1(10) . . . . ?
C35 C36 C39 C393 -121.6(12) . . . . ?
C31 C36 C39 C393 59.5(13) . . . . ?
C35 C36 C39 C391 117.2(12) . . . . ?
C31 C36 C39 C391 -61.7(13) . . . . ?
Al1 O4 C41 C42 -16(2) . . . . ?
Al1 O4 C41 C46 167.4(10) . . . . ?
O4 C41 C42 C43 -178.4(10) . . . . ?
C46 C41 C42 C43 -1.4(17) . . . . ?
O4 C41 C42 C47 -1.6(16) . . . . ?
C46 C41 C42 C47 175.4(10) . . . . ?
C41 C42 C43 C44 0.0(18) . . . . ?
C47 C42 C43 C44 -176.7(10) . . . . ?
C42 C43 C44 C45 1.5(18) . . . . ?
C42 C43 C44 C48 176.7(10) . . . . ?
C43 C44 C45 C46 -1.5(19) . . . . ?
C48 C44 C45 C46 -176.4(10) . . . . ?
C44 C45 C46 C41 0.1(18) . . . . ?
C44 C45 C46 C49 -178.1(11) . . . . ?
O4 C41 C46 C45 178.4(10) . . . . ?
C42 C41 C46 C45 1.4(15) . . . . ?
O4 C41 C46 C49 -3.5(16) . . . . ?
C42 C41 C46 C49 179.5(10) . . . . ?
C43 C42 C47 C37 100.0(13) . . . . ?
C41 C42 C47 C37 -76.9(13) . . . . ?
C32 C37 C47 C42 165.2(10) . . . . ?
C45 C44 C48 C482 -116.6(13) . . . . ?
C43 C44 C48 C482 68.6(13) . . . . ?
C45 C44 C48 C483 2.1(16) . . . . ?
C43 C44 C48 C483 -172.7(10) . . . . ?
C45 C44 C48 C481 124.9(13) . . . . ?
C43 C44 C48 C481 -49.9(15) . . . . ?
C45 C46 C49 C491 -122.7(11) . . . . ?
C41 C46 C49 C491 59.2(13) . . . . ?
C45 C46 C49 C492 116.3(11) . . . . ?
C41 C46 C49 C492 -61.8(13) . . . . ?
C45 C46 C49 C493 -4.5(14) . . . . ?
C41 C46 C49 C493 177.4(10) . . . . ?
Al1 O5 C51 C52 18(2) . . . . ?
Al1 O5 C51 C56 -159.8(12) . . . . ?
O5 C51 C52 C53 -179.6(9) . . . . ?
C56 C51 C52 C53 -1.5(15) . . . . ?
O5 C51 C52 C57 -0.3(15) . . . . ?
C56 C51 C52 C57 177.8(9) . . . . ?
C51 C52 C53 C54 2.2(16) . . . . ?
C57 C52 C53 C54 -177.2(10) . . . . ?
C52 C53 C54 C55 -1.9(15) . . . . ?
C52 C53 C54 C58 176.7(10) . . . . ?
C53 C54 C55 C56 1.3(16) . . . . ?
C58 C54 C55 C56 -177.4(10) . . . . ?
C54 C55 C56 C51 -0.8(16) . . . . ?
C54 C55 C56 C59 -177.7(9) . . . . ?
O5 C51 C56 C55 179.0(9) . . . . ?
C52 C51 C56 C55 0.9(14) . . . . ?
O5 C51 C56 C59 -4.1(14) . . . . ?
C52 C51 C56 C59 177.8(9) . . . . ?
C51 C52 C57 C67 66.8(12) . . . . ?
C53 C52 C57 C67 -113.8(10) . . . . ?
C53 C54 C58 C581 123.5(18) . . . . ?
C55 C54 C58 C581 -57.9(19) . . . . ?
C53 C54 C58 C583 -112.5(17) . . . . ?
C55 C54 C58 C583 66.1(17) . . . . ?
C53 C54 C58 C584 -67(2) . . . . ?
C55 C54 C58 C584 112(2) . . . . ?
C53 C54 C58 C586 53(2) . . . . ?
C55 C54 C58 C586 -128(2) . . . . ?
C53 C54 C58 C585 172(2) . . . . ?
C55 C54 C58 C585 -9(2) . . . . ?
C53 C54 C58 C582 4.8(19) . . . . ?
C55 C54 C58 C582 -176.6(16) . . . . ?
C55 C56 C59 C593 -1.0(13) . . . . ?
C51 C56 C59 C593 -177.9(9) . . . . ?
C55 C56 C59 C592 119.2(10) . . . . ?
C51 C56 C59 C592 -57.7(12) . . . . ?
C55 C56 C59 C591 -119.9(10) . . . . ?
C51 C56 C59 C591 63.2(11) . . . . ?
Al1 O6 C61 C66 -128.7(10) . . . . ?
Al1 O6 C61 C62 56.7(14) . . . . ?
O6 C61 C62 C63 -177.1(10) . . . . ?
C66 C61 C62 C63 8.2(16) . . . . ?
O6 C61 C62 C67 -4.1(15) . . . . ?
C66 C61 C62 C67 -178.8(9) . . . . ?
C61 C62 C63 C64 -5.0(16) . . . . ?
C67 C62 C63 C64 -177.9(10) . . . . ?
C62 C63 C64 C65 0.8(17) . . . . ?
C62 C63 C64 C68 177.5(10) . . . . ?
C63 C64 C65 C66 0.3(18) . . . . ?
C68 C64 C65 C66 -176.2(10) . . . . ?
O6 C61 C66 C65 178.4(10) . . . . ?
C62 C61 C66 C65 -7.1(16) . . . . ?
O6 C61 C66 C69 1.1(16) . . . . ?
C62 C61 C66 C69 175.6(9) . . . . ?
C64 C65 C66 C61 2.9(17) . . . . ?
C64 C65 C66 C69 -179.7(10) . . . . ?
C63 C62 C67 C57 -123.4(11) . . . . ?
C61 C62 C67 C57 63.8(13) . . . . ?
C52 C57 C67 C62 -161.5(9) . . . . ?
C65 C64 C68 C683 -136.5(12) . . . . ?
C63 C64 C68 C683 47.0(14) . . . . ?
C65 C64 C68 C681 104.0(13) . . . . ?
C63 C64 C68 C681 -72.5(13) . . . . ?
C65 C64 C68 C682 -14.8(16) . . . . ?
C63 C64 C68 C682 168.7(11) . . . . ?
C61 C66 C69 C691 -65.3(12) . . . . ?
C65 C66 C69 C691 117.4(10) . . . . ?
C61 C66 C69 C692 174.9(10) . . . . ?
C65 C66 C69 C692 -2.4(14) . . . . ?
C61 C66 C69 C693 53.8(13) . . . . ?
C65 C66 C69 C693 -123.5(10) . . . . ?
C35 C34 C38 C381 -109.4(17) . . . . ?
C33 C34 C38 C381 66.2(19) . . . . ?
C35 C34 C38 C382 11(2) . . . . ?
C33 C34 C38 C382 -173.5(14) . . . . ?
C35 C34 C38 C383 130.4(18) . . . . ?
C33 C34 C38 C383 -53.9(19) . . . . ?
C71 C72 C73 C74 -138(4) . . . . ?
C72 C73 C74 C75 176(3) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        22.21
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.416
_refine_diff_density_min         -1.282
_refine_diff_density_rms         0.092

# start Validation Reply Form
_vrf_THETM01_tis18               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE:  The structure suffers from some disorder in the peripherical
t-Bu groups of the anion and the solvent molecule. As a consequence the
resolution is with 0.94 A rather low. This is a drawback of the structure,
but it's perfectly explainable by the non rigidity of the ligand and as
this more a characteristic of this material than a fault or something
we could avoid.
;
_vrf_PLAT222_tis18               
;
PROBLEM: Large Non-Solvent H Uiso(max)/Uiso(min) .. 10.0 Ratio
RESPONSE:  This is a consequence of the above reported disorder problems.
We could suppress this by using appropriate restraints, but that would not
reflect the reality. Some atoms are indeed librating much stronger than
others.
;
_database_code_depnum_ccdc_archive 'CCDC 999517'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_tis19

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            Na(thf)2-Aletbat
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H104 Al Na O6'
_chemical_formula_weight         1067.48

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'
Na Na 0.0362 0.0249 '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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   11.081(2)
_cell_length_b                   23.961(6)
_cell_length_c                   24.439(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.533(7)
_cell_angle_gamma                90
_cell_volume                     6358(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    1003
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      19.03

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_F_000             2336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.087
_shelx_estimated_absorpt_T_min   0.990
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7250
_exptl_absorpt_correction_T_max  0.9562
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'ImuS microsource'
_diffrn_measurement_device_type  'Bruker APEX-II Quazar'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12355
_diffrn_reflns_av_unetI/netI     0.1038
_diffrn_reflns_av_R_equivalents  0.1252
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.700
_diffrn_reflns_theta_max         17.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.381
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.381
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.381
_reflns_number_total             2197
_reflns_number_gt                1430
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 The structure suffers from severe disorder as well in the ligands backbone
conformation as in the rotation of the tBu groups attached to the aromatic
rings and also the THF molecules. As a consequence the crystals were
diffracting badly with low intensity and resolution (1.15A).
This lack of data is the reason for the arisen alerts and the impossibility
of modelling the disorder in all details.
To improve the data situation we used geometric similarity restraints (SHELX SAME command) Wherever possible and refined the anisotropic displacement parameters
with rigid bond restraints (SHELX RIGU restraint).
The results shoudn't be taken as more than a proof of constitution.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1265P)²+147.4335P] 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         2197
_refine_ls_number_parameters     419
_refine_ls_number_restraints     1101
_refine_ls_R_factor_all          0.1865
_refine_ls_R_factor_gt           0.1312
_refine_ls_wR_factor_ref         0.3504
_refine_ls_wR_factor_gt          0.3141
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      0.955
_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
Na1 Na 0.0000 0.1699(4) 0.2500 0.102(4) Uani 1 2 d DS TU P . .
O31 O 0.150(2) 0.1068(9) 0.2492(11) 0.243(10) Uani 1 1 d D U . . .
C32 C 0.277(2) 0.1186(11) 0.2610(19) 0.288(16) Uani 1 1 d D U . . .
H32A H 0.2952 0.1536 0.2826 0.345 Uiso 1 1 calc R U . . .
H32B H 0.3103 0.1212 0.2264 0.345 Uiso 1 1 calc R U . . .
C33 C 0.327(3) 0.0684(14) 0.2952(18) 0.33(2) Uani 1 1 d D U . . .
H33A H 0.3288 0.0750 0.3353 0.390 Uiso 1 1 calc R U . . .
H33B H 0.4113 0.0595 0.2902 0.390 Uiso 1 1 calc R U . . .
C34 C 0.238(3) 0.0213(9) 0.2730(15) 0.240(13) Uani 1 1 d D U . . .
H34A H 0.2781 -0.0066 0.2526 0.288 Uiso 1 1 calc R U . . .
H34B H 0.2084 0.0024 0.3038 0.288 Uiso 1 1 calc R U . . .
C35 C 0.134(3) 0.0501(10) 0.2344(17) 0.316(18) Uani 1 1 d D U . . .
H35A H 0.1399 0.0443 0.1949 0.380 Uiso 1 1 calc R U . . .
H35B H 0.0535 0.0362 0.2401 0.380 Uiso 1 1 calc R U . . .
Al1 Al 0.0000 0.3028(2) 0.2500 0.0304(17) Uani 1 2 d DS TU P . .
O1 O -0.0911(7) 0.2537(4) 0.2087(3) 0.041(3) Uani 1 1 d D U . . .
O2 O -0.0523(7) 0.3472(4) 0.2955(4) 0.044(3) Uani 1 1 d D U . . .
C11 C -0.2003(11) 0.2404(6) 0.1747(5) 0.046(4) Uani 1 1 d D U . . .
C12 C -0.3073(12) 0.2530(7) 0.1913(6) 0.078(5) Uani 1 1 d D U . . .
C13 C -0.4211(13) 0.2373(9) 0.1601(7) 0.111(8) Uani 1 1 d D U . . .
H13 H -0.4939 0.2494 0.1715 0.134 Uiso 1 1 calc R U . . .
C14 C -0.4308(11) 0.2047(6) 0.1129(6) 0.061(5) Uani 1 1 d D U . . .
C15 C -0.3224(11) 0.1920(5) 0.0976(5) 0.041(4) Uani 1 1 d D U . . .
H15 H -0.3265 0.1692 0.0655 0.050 Uiso 1 1 calc R U . . .
C16 C -0.2061(11) 0.2094(5) 0.1248(5) 0.040(3) Uani 1 1 d D U . . .
C17 C -0.3000(19) 0.2725(8) 0.2567(7) 0.056(6) Uani 0.64(2) 1 d D U P A 1
H17A H -0.3702 0.2582 0.2720 0.067 Uiso 0.64(2) 1 calc R U P A 1
H17B H -0.2214 0.2615 0.2813 0.067 Uiso 0.64(2) 1 calc R U P A 1
C21 C -0.1312(11) 0.3701(5) 0.3238(5) 0.039(4) Uani 1 1 d D U . . .
C22 C -0.2536(12) 0.3581(7) 0.3101(6) 0.072(5) Uani 1 1 d D U . . .
C23 C -0.3361(13) 0.3797(8) 0.3403(7) 0.094(7) Uani 1 1 d D U . . .
H23 H -0.4206 0.3697 0.3300 0.113 Uiso 1 1 calc R U . . .
C24 C -0.3000(11) 0.4153(6) 0.3849(5) 0.043(3) Uani 1 1 d D U . . .
C25 C -0.1761(11) 0.4279(5) 0.3971(5) 0.034(3) Uani 1 1 d D U . . .
H25 H -0.1479 0.4524 0.4275 0.040 Uiso 1 1 calc R U . . .
C26 C -0.0886(10) 0.4072(5) 0.3680(5) 0.033(3) Uani 1 1 d D U . . .
C27 C -0.3081(18) 0.3354(8) 0.2461(7) 0.057(6) Uani 0.64(2) 1 d D U P A 1
H27A H -0.3940 0.3477 0.2322 0.068 Uiso 0.64(2) 1 calc R U P A 1
H27B H -0.2561 0.3473 0.2197 0.068 Uiso 0.64(2) 1 calc R U P A 1
C18 C -0.5540(12) 0.1845(7) 0.0834(6) 0.089(5) Uani 1 1 d D U . . .
C181 C -0.6444(15) 0.2329(7) 0.0691(9) 0.139(7) Uani 1 1 d D U . . .
H18A H -0.7245 0.2186 0.0498 0.208 Uiso 1 1 calc R U . . .
H18B H -0.6539 0.2519 0.1035 0.208 Uiso 1 1 calc R U . . .
H18C H -0.6129 0.2594 0.0448 0.208 Uiso 1 1 calc R U . . .
C182 C -0.6118(17) 0.1454(8) 0.1206(8) 0.129(7) Uani 1 1 d D U . . .
H18D H -0.6925 0.1329 0.1002 0.193 Uiso 1 1 calc R U . . .
H18E H -0.5581 0.1131 0.1310 0.193 Uiso 1 1 calc R U . . .
H18F H -0.6218 0.1654 0.1544 0.193 Uiso 1 1 calc R U . . .
C183 C -0.5510(16) 0.1548(9) 0.0292(7) 0.126(7) Uani 1 1 d D U . . .
H18G H -0.6343 0.1426 0.0119 0.189 Uiso 1 1 calc R U . . .
H18H H -0.5198 0.1802 0.0038 0.189 Uiso 1 1 calc R U . . .
H18I H -0.4968 0.1222 0.0366 0.189 Uiso 1 1 calc R U . . .
C19 C -0.0939(11) 0.1941(5) 0.1000(5) 0.054(3) Uani 1 1 d D U . . .
C191 C -0.122(3) 0.1581(14) 0.0478(11) 0.066(8) Uani 0.436(15) 1 d D U P B 1
H19A H -0.0453 0.1503 0.0349 0.099 Uiso 0.436(15) 1 calc R U P B 1
H19B H -0.1590 0.1229 0.0564 0.099 Uiso 0.436(15) 1 calc R U P B 1
H19C H -0.1793 0.1778 0.0185 0.099 Uiso 0.436(15) 1 calc R U P B 1
C192 C 0.003(2) 0.1628(13) 0.1431(10) 0.061(8) Uani 0.436(15) 1 d D U P B 1
H19D H 0.0230 0.1849 0.1774 0.092 Uiso 0.436(15) 1 calc R U P B 1
H19E H -0.0307 0.1266 0.1514 0.092 Uiso 0.436(15) 1 calc R U P B 1
H19F H 0.0771 0.1570 0.1279 0.092 Uiso 0.436(15) 1 calc R U P B 1
C193 C -0.029(3) 0.2476(9) 0.0870(14) 0.062(8) Uani 0.436(15) 1 d D U P B 1
H19G H -0.0103 0.2710 0.1205 0.093 Uiso 0.436(15) 1 calc R U P B 1
H19H H 0.0482 0.2378 0.0753 0.093 Uiso 0.436(15) 1 calc R U P B 1
H19I H -0.0823 0.2681 0.0569 0.093 Uiso 0.436(15) 1 calc R U P B 1
C28 C -0.3918(11) 0.4373(5) 0.4172(5) 0.051(3) Uani 1 1 d D U . . .
C281 C -0.451(2) 0.3894(8) 0.4438(10) 0.075(7) Uani 0.664(15) 1 d D U P C 1
H28A H -0.5109 0.4047 0.4646 0.112 Uiso 0.664(15) 1 calc R U P C 1
H28B H -0.4940 0.3644 0.4145 0.112 Uiso 0.664(15) 1 calc R U P C 1
H28C H -0.3877 0.3686 0.4693 0.112 Uiso 0.664(15) 1 calc R U P C 1
C282 C -0.4963(18) 0.4682(10) 0.3791(8) 0.069(7) Uani 0.664(15) 1 d D U P C 1
H28D H -0.5547 0.4821 0.4013 0.103 Uiso 0.664(15) 1 calc R U P C 1
H28E H -0.4627 0.4997 0.3614 0.103 Uiso 0.664(15) 1 calc R U P C 1
H28F H -0.5388 0.4427 0.3503 0.103 Uiso 0.664(15) 1 calc R U P C 1
C283 C -0.3335(19) 0.4767(9) 0.4644(8) 0.065(7) Uani 0.664(15) 1 d D U P C 1
H28G H -0.3969 0.4898 0.4841 0.098 Uiso 0.664(15) 1 calc R U P C 1
H28H H -0.2694 0.4568 0.4906 0.098 Uiso 0.664(15) 1 calc R U P C 1
H28I H -0.2969 0.5087 0.4487 0.098 Uiso 0.664(15) 1 calc R U P C 1
C29 C 0.0464(11) 0.4254(5) 0.3825(5) 0.054(4) Uani 1 1 d D U . . .
C291 C 0.0686(14) 0.4689(7) 0.4299(6) 0.083(5) Uani 1 1 d D U . . .
H29A H 0.0442 0.4532 0.4631 0.124 Uiso 1 1 calc R U . . .
H29B H 0.1561 0.4788 0.4388 0.124 Uiso 1 1 calc R U . . .
H29C H 0.0196 0.5023 0.4179 0.124 Uiso 1 1 calc R U . . .
C292 C 0.1337(12) 0.3765(6) 0.4015(6) 0.071(5) Uani 1 1 d D U . . .
H29D H 0.1104 0.3582 0.4338 0.107 Uiso 1 1 calc R U . . .
H29E H 0.1281 0.3496 0.3709 0.107 Uiso 1 1 calc R U . . .
H29F H 0.2183 0.3904 0.4120 0.107 Uiso 1 1 calc R U . . .
C293 C 0.0861(14) 0.4524(7) 0.3323(6) 0.075(5) Uani 1 1 d D U . . .
H29G H 0.1727 0.4637 0.3427 0.112 Uiso 1 1 calc R U . . .
H29H H 0.0762 0.4256 0.3015 0.112 Uiso 1 1 calc R U . . .
H29I H 0.0350 0.4854 0.3206 0.112 Uiso 1 1 calc R U . . .
C17B C -0.303(3) 0.3164(10) 0.2200(11) 0.062(9) Uani 0.36(2) 1 d D U P A 2
H17C H -0.2340 0.3394 0.2123 0.075 Uiso 0.36(2) 1 calc R U P A 2
H17D H -0.3817 0.3369 0.2088 0.075 Uiso 0.36(2) 1 calc R U P A 2
C27B C -0.282(3) 0.2959(10) 0.2806(11) 0.059(9) Uani 0.36(2) 1 d D U P A 2
H27C H -0.2100 0.2704 0.2899 0.071 Uiso 0.36(2) 1 calc R U P A 2
H27D H -0.3556 0.2780 0.2898 0.071 Uiso 0.36(2) 1 calc R U P A 2
C194 C 0.0321(17) 0.2188(11) 0.1223(11) 0.056(7) Uani 0.564(15) 1 d D U P B 2
H19J H 0.0913 0.2040 0.1012 0.083 Uiso 0.564(15) 1 calc R U P B 2
H19K H 0.0280 0.2595 0.1185 0.083 Uiso 0.564(15) 1 calc R U P B 2
H19L H 0.0585 0.2090 0.1618 0.083 Uiso 0.564(15) 1 calc R U P B 2
C195 C -0.125(2) 0.2110(12) 0.0372(7) 0.071(7) Uani 0.564(15) 1 d D U P B 2
H19M H -0.2060 0.1962 0.0199 0.106 Uiso 0.564(15) 1 calc R U P B 2
H19N H -0.1257 0.2517 0.0340 0.106 Uiso 0.564(15) 1 calc R U P B 2
H19O H -0.0625 0.1956 0.0181 0.106 Uiso 0.564(15) 1 calc R U P B 2
C196 C -0.081(3) 0.1300(7) 0.0989(13) 0.073(8) Uani 0.564(15) 1 d D U P B 2
H19P H -0.1619 0.1133 0.0845 0.110 Uiso 0.564(15) 1 calc R U P B 2
H19Q H -0.0241 0.1197 0.0747 0.110 Uiso 0.564(15) 1 calc R U P B 2
H19R H -0.0493 0.1164 0.1369 0.110 Uiso 0.564(15) 1 calc R U P B 2
C284 C -0.389(4) 0.5012(8) 0.4159(18) 0.061(9) Uani 0.336(15) 1 d D U P C 2
H28J H -0.4481 0.5161 0.4368 0.091 Uiso 0.336(15) 1 calc R U P C 2
H28K H -0.3057 0.5142 0.4329 0.091 Uiso 0.336(15) 1 calc R U P C 2
H28L H -0.4098 0.5140 0.3771 0.091 Uiso 0.336(15) 1 calc R U P C 2
C285 C -0.356(3) 0.4202(18) 0.4790(9) 0.060(9) Uani 0.336(15) 1 d D U P C 2
H28M H -0.4175 0.4350 0.4992 0.089 Uiso 0.336(15) 1 calc R U P C 2
H28N H -0.3543 0.3794 0.4819 0.089 Uiso 0.336(15) 1 calc R U P C 2
H28O H -0.2750 0.4354 0.4953 0.089 Uiso 0.336(15) 1 calc R U P C 2
C286 C -0.526(2) 0.4200(17) 0.3975(16) 0.055(9) Uani 0.336(15) 1 d D U P C 2
H28P H -0.5764 0.4370 0.4218 0.082 Uiso 0.336(15) 1 calc R U P C 2
H28Q H -0.5554 0.4328 0.3590 0.082 Uiso 0.336(15) 1 calc R U P C 2
H28R H -0.5328 0.3793 0.3990 0.082 Uiso 0.336(15) 1 calc R U P C 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
Na1 O31 2.25(2) 2 ?
Na1 O31 2.25(2) . ?
Na1 O1 2.378(12) . ?
Na1 O1 2.378(12) 2 ?
Na1 C192 2.62(3) 2 ?
Na1 C11 3.087(15) . ?
Na1 C11 3.087(15) 2 ?
Na1 Al1 3.185(11) . ?
O31 C35 1.408(10) . ?
O31 C32 1.408(10) . ?
C32 C33 1.506(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.523(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.504(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
Al1 O2 1.719(8) . ?
Al1 O2 1.719(8) 2 ?
Al1 O1 1.736(8) 2 ?
Al1 O1 1.736(8) . ?
O1 C11 1.363(13) . ?
O2 C21 1.337(12) . ?
C11 C12 1.362(15) . ?
C11 C16 1.416(14) . ?
C12 C13 1.387(16) . ?
C12 C17 1.652(18) . ?
C12 C17B 1.67(2) . ?
C13 C14 1.381(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.362(14) . ?
C14 C18 1.492(16) . ?
C15 C16 1.390(14) . ?
C15 H15 0.9500 . ?
C16 C19 1.534(15) . ?
C17 C27 1.53(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 C22 1.361(15) . ?
C21 C26 1.406(14) . ?
C22 C23 1.386(16) . ?
C22 C27 1.652(18) . ?
C22 C27B 1.658(19) . ?
C23 C24 1.378(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(14) . ?
C24 C28 1.502(15) . ?
C25 C26 1.402(14) . ?
C25 H25 0.9500 . ?
C26 C29 1.530(15) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C18 C183 1.511(13) . ?
C18 C181 1.527(14) . ?
C18 C182 1.533(14) . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
C183 H18G 0.9800 . ?
C183 H18H 0.9800 . ?
C183 H18I 0.9800 . ?
C19 C194 1.514(14) . ?
C19 C191 1.519(14) . ?
C19 C193 1.536(14) . ?
C19 C192 1.537(14) . ?
C19 C196 1.542(14) . ?
C19 C195 1.558(14) . ?
C191 H19A 0.9800 . ?
C191 H19B 0.9800 . ?
C191 H19C 0.9800 . ?
C192 H19D 0.9800 . ?
C192 H19E 0.9800 . ?
C192 H19F 0.9800 . ?
C193 H19G 0.9800 . ?
C193 H19H 0.9800 . ?
C193 H19I 0.9800 . ?
C28 C282 1.525(13) . ?
C28 C286 1.527(15) . ?
C28 C283 1.530(13) . ?
C28 C284 1.532(15) . ?
C28 C281 1.532(13) . ?
C28 C285 1.539(15) . ?
C281 H28A 0.9800 . ?
C281 H28B 0.9800 . ?
C281 H28C 0.9800 . ?
C282 H28D 0.9800 . ?
C282 H28E 0.9800 . ?
C282 H28F 0.9800 . ?
C283 H28G 0.9800 . ?
C283 H28H 0.9800 . ?
C283 H28I 0.9800 . ?
C29 C293 1.528(13) . ?
C29 C292 1.532(13) . ?
C29 C291 1.540(13) . ?
C291 H29A 0.9800 . ?
C291 H29B 0.9800 . ?
C291 H29C 0.9800 . ?
C292 H29D 0.9800 . ?
C292 H29E 0.9800 . ?
C292 H29F 0.9800 . ?
C293 H29G 0.9800 . ?
C293 H29H 0.9800 . ?
C293 H29I 0.9800 . ?
C17B C27B 1.53(3) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C194 H19J 0.9800 . ?
C194 H19K 0.9800 . ?
C194 H19L 0.9800 . ?
C195 H19M 0.9800 . ?
C195 H19N 0.9800 . ?
C195 H19O 0.9800 . ?
C196 H19P 0.9800 . ?
C196 H19Q 0.9800 . ?
C196 H19R 0.9800 . ?
C284 H28J 0.9800 . ?
C284 H28K 0.9800 . ?
C284 H28L 0.9800 . ?
C285 H28M 0.9800 . ?
C285 H28N 0.9800 . ?
C285 H28O 0.9800 . ?
C286 H28P 0.9800 . ?
C286 H28Q 0.9800 . ?
C286 H28R 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 Na1 O31 95.5(12) 2 . ?
O31 Na1 O1 108.6(6) 2 . ?
O31 Na1 O1 144.6(7) . . ?
O31 Na1 O1 144.6(7) 2 2 ?
O31 Na1 O1 108.6(6) . 2 ?
O1 Na1 O1 64.9(4) . 2 ?
O31 Na1 C192 78.1(8) 2 2 ?
O31 Na1 C192 96.9(10) . 2 ?
O1 Na1 C192 112.9(8) . 2 ?
O1 Na1 C192 73.8(6) 2 2 ?
O31 Na1 C11 85.9(6) 2 . ?
O31 Na1 C11 143.8(7) . . ?
O1 Na1 C11 24.8(3) . . ?
O1 Na1 C11 89.1(4) 2 . ?
C192 Na1 C11 118.7(8) 2 . ?
O31 Na1 C11 143.8(7) 2 2 ?
O31 Na1 C11 85.9(6) . 2 ?
O1 Na1 C11 89.1(4) . 2 ?
O1 Na1 C11 24.8(3) 2 2 ?
C192 Na1 C11 65.9(5) 2 2 ?
C11 Na1 C11 113.7(6) . 2 ?
O31 Na1 Al1 132.3(6) 2 . ?
O31 Na1 Al1 132.3(6) . . ?
O1 Na1 Al1 32.4(2) . . ?
O1 Na1 Al1 32.4(2) 2 . ?
C192 Na1 Al1 93.7(7) 2 . ?
C11 Na1 Al1 56.9(3) . . ?
C11 Na1 Al1 56.9(3) 2 . ?
C35 O31 C32 108(2) . . ?
C35 O31 Na1 126.7(17) . . ?
C32 O31 Na1 125.0(17) . . ?
O31 C32 C33 101(2) . . ?
O31 C32 H32A 111.5 . . ?
C33 C32 H32A 111.5 . . ?
O31 C32 H32B 111.5 . . ?
C33 C32 H32B 111.5 . . ?
H32A C32 H32B 109.4 . . ?
C32 C33 C34 104.7(11) . . ?
C32 C33 H33A 110.8 . . ?
C34 C33 H33A 110.8 . . ?
C32 C33 H33B 110.8 . . ?
C34 C33 H33B 110.8 . . ?
H33A C33 H33B 108.9 . . ?
C35 C34 C33 104.1(10) . . ?
C35 C34 H34A 110.9 . . ?
C33 C34 H34A 110.9 . . ?
C35 C34 H34B 110.9 . . ?
C33 C34 H34B 110.9 . . ?
H34A C34 H34B 109.0 . . ?
O31 C35 C34 103.9(18) . . ?
O31 C35 H35A 111.0 . . ?
C34 C35 H35A 111.0 . . ?
O31 C35 H35B 111.0 . . ?
C34 C35 H35B 111.0 . . ?
H35A C35 H35B 109.0 . . ?
O2 Al1 O2 103.7(7) . 2 ?
O2 Al1 O1 106.0(4) . 2 ?
O2 Al1 O1 124.2(4) 2 2 ?
O2 Al1 O1 124.2(4) . . ?
O2 Al1 O1 106.0(4) 2 . ?
O1 Al1 O1 94.6(6) 2 . ?
O2 Al1 Na1 128.1(3) . . ?
O2 Al1 Na1 128.1(3) 2 . ?
O1 Al1 Na1 47.3(3) 2 . ?
O1 Al1 Na1 47.3(3) . . ?
C11 O1 Al1 148.8(8) . . ?
C11 O1 Na1 108.1(8) . . ?
Al1 O1 Na1 100.3(4) . . ?
C21 O2 Al1 158.2(8) . . ?
C12 C11 O1 119.1(11) . . ?
C12 C11 C16 118.6(11) . . ?
O1 C11 C16 122.1(10) . . ?
C12 C11 Na1 120.6(10) . . ?
O1 C11 Na1 47.1(6) . . ?
C16 C11 Na1 97.5(8) . . ?
C11 C12 C13 121.8(12) . . ?
C11 C12 C17 118.3(12) . . ?
C13 C12 C17 118.1(13) . . ?
C11 C12 C17B 111.9(15) . . ?
C13 C12 C17B 115.0(15) . . ?
C14 C13 C12 121.4(12) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C15 C14 C13 115.5(11) . . ?
C15 C14 C18 124.6(11) . . ?
C13 C14 C18 119.9(11) . . ?
C14 C15 C16 125.8(11) . . ?
C14 C15 H15 117.1 . . ?
C16 C15 H15 117.1 . . ?
C15 C16 C11 116.6(10) . . ?
C15 C16 C19 119.1(10) . . ?
C11 C16 C19 124.3(10) . . ?
C27 C17 C12 97.2(13) . . ?
C27 C17 H17A 112.3 . . ?
C12 C17 H17A 112.3 . . ?
C27 C17 H17B 112.3 . . ?
C12 C17 H17B 112.3 . . ?
H17A C17 H17B 109.9 . . ?
O2 C21 C22 120.5(11) . . ?
O2 C21 C26 120.3(10) . . ?
C22 C21 C26 119.2(11) . . ?
C21 C22 C23 121.4(12) . . ?
C21 C22 C27 117.4(12) . . ?
C23 C22 C27 118.2(13) . . ?
C21 C22 C27B 112.8(15) . . ?
C23 C22 C27B 118.8(15) . . ?
C24 C23 C22 122.3(12) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C23 C24 C25 115.2(11) . . ?
C23 C24 C28 120.8(11) . . ?
C25 C24 C28 124.0(11) . . ?
C24 C25 C26 124.9(11) . . ?
C24 C25 H25 117.5 . . ?
C26 C25 H25 117.5 . . ?
C25 C26 C21 116.9(10) . . ?
C25 C26 C29 121.6(10) . . ?
C21 C26 C29 121.4(10) . . ?
C17 C27 C22 99.6(14) . . ?
C17 C27 H27A 111.9 . . ?
C22 C27 H27A 111.9 . . ?
C17 C27 H27B 111.9 . . ?
C22 C27 H27B 111.9 . . ?
H27A C27 H27B 109.6 . . ?
C14 C18 C183 113.5(11) . . ?
C14 C18 C181 111.1(12) . . ?
C183 C18 C181 106.7(13) . . ?
C14 C18 C182 111.2(12) . . ?
C183 C18 C182 108.5(13) . . ?
C181 C18 C182 105.5(12) . . ?
C18 C181 H18A 109.5 . . ?
C18 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C18 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C18 C182 H18D 109.5 . . ?
C18 C182 H18E 109.5 . . ?
H18D C182 H18E 109.5 . . ?
C18 C182 H18F 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
C18 C183 H18G 109.5 . . ?
C18 C183 H18H 109.5 . . ?
H18G C183 H18H 109.5 . . ?
C18 C183 H18I 109.5 . . ?
H18G C183 H18I 109.5 . . ?
H18H C183 H18I 109.5 . . ?
C194 C19 C16 121.7(13) . . ?
C191 C19 C16 115.0(13) . . ?
C191 C19 C193 109.0(15) . . ?
C16 C19 C193 109.5(13) . . ?
C191 C19 C192 107.2(15) . . ?
C16 C19 C192 110.7(13) . . ?
C193 C19 C192 104.9(15) . . ?
C194 C19 C196 108.3(14) . . ?
C16 C19 C196 109.2(13) . . ?
C194 C19 C195 105.1(13) . . ?
C16 C19 C195 106.9(13) . . ?
C196 C19 C195 104.2(14) . . ?
C19 C191 H19A 109.5 . . ?
C19 C191 H19B 109.5 . . ?
H19A C191 H19B 109.5 . . ?
C19 C191 H19C 109.5 . . ?
H19A C191 H19C 109.5 . . ?
H19B C191 H19C 109.5 . . ?
C19 C192 H19D 109.5 . . ?
C19 C192 H19E 109.5 . . ?
H19D C192 H19E 109.5 . . ?
C19 C192 H19F 109.5 . . ?
H19D C192 H19F 109.5 . . ?
H19E C192 H19F 109.5 . . ?
C19 C193 H19G 109.5 . . ?
C19 C193 H19H 109.5 . . ?
H19G C193 H19H 109.5 . . ?
C19 C193 H19I 109.5 . . ?
H19G C193 H19I 109.5 . . ?
H19H C193 H19I 109.5 . . ?
C24 C28 C282 111.2(11) . . ?
C24 C28 C286 117.3(17) . . ?
C24 C28 C283 112.6(11) . . ?
C282 C28 C283 108.3(12) . . ?
C24 C28 C284 108.6(17) . . ?
C286 C28 C284 106.8(17) . . ?
C24 C28 C281 110.8(11) . . ?
C282 C28 C281 106.4(13) . . ?
C283 C28 C281 107.1(13) . . ?
C24 C28 C285 110.9(17) . . ?
C286 C28 C285 106.2(17) . . ?
C284 C28 C285 106.5(17) . . ?
C28 C281 H28A 109.5 . . ?
C28 C281 H28B 109.5 . . ?
H28A C281 H28B 109.5 . . ?
C28 C281 H28C 109.5 . . ?
H28A C281 H28C 109.5 . . ?
H28B C281 H28C 109.5 . . ?
C28 C282 H28D 109.5 . . ?
C28 C282 H28E 109.5 . . ?
H28D C282 H28E 109.5 . . ?
C28 C282 H28F 109.5 . . ?
H28D C282 H28F 109.5 . . ?
H28E C282 H28F 109.5 . . ?
C28 C283 H28G 109.5 . . ?
C28 C283 H28H 109.5 . . ?
H28G C283 H28H 109.5 . . ?
C28 C283 H28I 109.5 . . ?
H28G C283 H28I 109.5 . . ?
H28H C283 H28I 109.5 . . ?
C293 C29 C26 111.1(10) . . ?
C293 C29 C292 107.6(11) . . ?
C26 C29 C292 112.4(10) . . ?
C293 C29 C291 106.7(11) . . ?
C26 C29 C291 111.7(10) . . ?
C292 C29 C291 107.1(11) . . ?
C29 C291 H29A 109.5 . . ?
C29 C291 H29B 109.5 . . ?
H29A C291 H29B 109.5 . . ?
C29 C291 H29C 109.5 . . ?
H29A C291 H29C 109.5 . . ?
H29B C291 H29C 109.5 . . ?
C29 C292 H29D 109.5 . . ?
C29 C292 H29E 109.5 . . ?
H29D C292 H29E 109.5 . . ?
C29 C292 H29F 109.5 . . ?
H29D C292 H29F 109.5 . . ?
H29E C292 H29F 109.5 . . ?
C29 C293 H29G 109.5 . . ?
C29 C293 H29H 109.5 . . ?
H29G C293 H29H 109.5 . . ?
C29 C293 H29I 109.5 . . ?
H29G C293 H29I 109.5 . . ?
H29H C293 H29I 109.5 . . ?
C27B C17B C12 95.7(16) . . ?
C27B C17B H17C 112.6 . . ?
C12 C17B H17C 112.6 . . ?
C27B C17B H17D 112.6 . . ?
C12 C17B H17D 112.6 . . ?
H17C C17B H17D 110.1 . . ?
C17B C27B C22 96.4(16) . . ?
C17B C27B H27C 112.5 . . ?
C22 C27B H27C 112.5 . . ?
C17B C27B H27D 112.5 . . ?
C22 C27B H27D 112.5 . . ?
H27C C27B H27D 110.0 . . ?
C19 C194 H19J 109.5 . . ?
C19 C194 H19K 109.5 . . ?
H19J C194 H19K 109.5 . . ?
C19 C194 H19L 109.5 . . ?
H19J C194 H19L 109.5 . . ?
H19K C194 H19L 109.5 . . ?
C19 C195 H19M 109.5 . . ?
C19 C195 H19N 109.5 . . ?
H19M C195 H19N 109.5 . . ?
C19 C195 H19O 109.5 . . ?
H19M C195 H19O 109.5 . . ?
H19N C195 H19O 109.5 . . ?
C19 C196 H19P 109.5 . . ?
C19 C196 H19Q 109.5 . . ?
H19P C196 H19Q 109.5 . . ?
C19 C196 H19R 109.5 . . ?
H19P C196 H19R 109.5 . . ?
H19Q C196 H19R 109.5 . . ?
C28 C284 H28J 109.5 . . ?
C28 C284 H28K 109.5 . . ?
H28J C284 H28K 109.5 . . ?
C28 C284 H28L 109.5 . . ?
H28J C284 H28L 109.5 . . ?
H28K C284 H28L 109.5 . . ?
C28 C285 H28M 109.5 . . ?
C28 C285 H28N 109.5 . . ?
H28M C285 H28N 109.5 . . ?
C28 C285 H28O 109.5 . . ?
H28M C285 H28O 109.5 . . ?
H28N C285 H28O 109.5 . . ?
C28 C286 H28P 109.5 . . ?
C28 C286 H28Q 109.5 . . ?
H28P C286 H28Q 109.5 . . ?
C28 C286 H28R 109.5 . . ?
H28P C286 H28R 109.5 . . ?
H28Q C286 H28R 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
C35 O31 C32 C33 -44(4) . . . . ?
Na1 O31 C32 C33 140(2) . . . . ?
O31 C32 C33 C34 30(4) . . . . ?
C32 C33 C34 C35 -9(4) . . . . ?
C32 O31 C35 C34 39(4) . . . . ?
Na1 O31 C35 C34 -145(2) . . . . ?
C33 C34 C35 O31 -16(4) . . . . ?
O2 Al1 O1 C11 42.7(18) . . . . ?
O2 Al1 O1 C11 -76.8(16) 2 . . . ?
O1 Al1 O1 C11 155.6(18) 2 . . . ?
Na1 Al1 O1 C11 155.6(18) . . . . ?
O2 Al1 O1 Na1 -112.9(5) . . . . ?
O2 Al1 O1 Na1 127.6(4) 2 . . . ?
O1 Al1 O1 Na1 -0.001(1) 2 . . . ?
O2 Al1 O2 C21 124(3) 2 . . . ?
O1 Al1 O2 C21 -104(2) 2 . . . ?
O1 Al1 O2 C21 3(3) . . . . ?
Na1 Al1 O2 C21 -56(3) . . . . ?
Al1 O1 C11 C12 -49(2) . . . . ?
Na1 O1 C11 C12 106.1(13) . . . . ?
Al1 O1 C11 C16 137.1(13) . . . . ?
Na1 O1 C11 C16 -68.2(15) . . . . ?
Al1 O1 C11 Na1 -154.7(18) . . . . ?
O1 C11 C12 C13 -175.9(17) . . . . ?
C16 C11 C12 C13 -1(3) . . . . ?
Na1 C11 C12 C13 -121.1(17) . . . . ?
O1 C11 C12 C17 -12(2) . . . . ?
C16 C11 C12 C17 162.8(14) . . . . ?
Na1 C11 C12 C17 43.1(18) . . . . ?
O1 C11 C12 C17B 42(2) . . . . ?
C16 C11 C12 C17B -143.1(16) . . . . ?
Na1 C11 C12 C17B 97.2(15) . . . . ?
C11 C12 C13 C14 5(3) . . . . ?
C17 C12 C13 C14 -159.4(18) . . . . ?
C17B C12 C13 C14 145(2) . . . . ?
C12 C13 C14 C15 -4(3) . . . . ?
C12 C13 C14 C18 174.5(17) . . . . ?
C13 C14 C15 C16 -1(2) . . . . ?
C18 C14 C15 C16 -178.9(14) . . . . ?
C14 C15 C16 C11 4(2) . . . . ?
C14 C15 C16 C19 -176.4(14) . . . . ?
C12 C11 C16 C15 -3(2) . . . . ?
O1 C11 C16 C15 171.5(13) . . . . ?
Na1 C11 C16 C15 128.2(11) . . . . ?
C12 C11 C16 C19 177.7(14) . . . . ?
O1 C11 C16 C19 -8(2) . . . . ?
Na1 C11 C16 C19 -51.2(13) . . . . ?
C11 C12 C17 C27 98.8(18) . . . . ?
C13 C12 C17 C27 -96.4(19) . . . . ?
C17B C12 C17 C27 3.4(18) . . . . ?
Al1 O2 C21 C22 -12(3) . . . . ?
Al1 O2 C21 C26 168.6(18) . . . . ?
O2 C21 C22 C23 177.4(16) . . . . ?
C26 C21 C22 C23 -3(2) . . . . ?
O2 C21 C22 C27 -23(2) . . . . ?
C26 C21 C22 C27 157.2(14) . . . . ?
O2 C21 C22 C27B 27(2) . . . . ?
C26 C21 C22 C27B -153.2(15) . . . . ?
C21 C22 C23 C24 1(3) . . . . ?
C27 C22 C23 C24 -158.5(17) . . . . ?
C27B C22 C23 C24 150.1(19) . . . . ?
C22 C23 C24 C25 0(3) . . . . ?
C22 C23 C24 C28 -179.2(16) . . . . ?
C23 C24 C25 C26 0(2) . . . . ?
C28 C24 C25 C26 179.1(12) . . . . ?
C24 C25 C26 C21 -1(2) . . . . ?
C24 C25 C26 C29 177.1(12) . . . . ?
O2 C21 C26 C25 -177.5(12) . . . . ?
C22 C21 C26 C25 3(2) . . . . ?
O2 C21 C26 C29 4.2(19) . . . . ?
C22 C21 C26 C29 -175.7(13) . . . . ?
C12 C17 C27 C22 -161.3(12) . . . . ?
C21 C22 C27 C17 94.5(18) . . . . ?
C23 C22 C27 C17 -104.8(18) . . . . ?
C27B C22 C27 C17 -1.1(19) . . . . ?
C15 C14 C18 C183 -8(2) . . . . ?
C13 C14 C18 C183 173.7(18) . . . . ?
C15 C14 C18 C181 -128.5(17) . . . . ?
C13 C14 C18 C181 54(2) . . . . ?
C15 C14 C18 C182 114.4(17) . . . . ?
C13 C14 C18 C182 -64(2) . . . . ?
C15 C16 C19 C194 170.7(16) . . . . ?
C11 C16 C19 C194 -10(2) . . . . ?
C15 C16 C19 C191 -3(2) . . . . ?
C11 C16 C19 C191 176.9(19) . . . . ?
C15 C16 C19 C193 120.6(18) . . . . ?
C11 C16 C19 C193 -60(2) . . . . ?
C15 C16 C19 C192 -124.2(18) . . . . ?
C11 C16 C19 C192 55(2) . . . . ?
C15 C16 C19 C196 -61.9(18) . . . . ?
C11 C16 C19 C196 117.5(17) . . . . ?
C15 C16 C19 C195 50.2(18) . . . . ?
C11 C16 C19 C195 -130.3(17) . . . . ?
C23 C24 C28 C282 -57(2) . . . . ?
C25 C24 C28 C282 123.4(16) . . . . ?
C23 C24 C28 C286 -2(3) . . . . ?
C25 C24 C28 C286 179(2) . . . . ?
C23 C24 C28 C283 -179.2(17) . . . . ?
C25 C24 C28 C283 1.6(19) . . . . ?
C23 C24 C28 C284 -123(2) . . . . ?
C25 C24 C28 C284 58(2) . . . . ?
C23 C24 C28 C281 61(2) . . . . ?
C25 C24 C28 C281 -118.4(16) . . . . ?
C23 C24 C28 C285 120(2) . . . . ?
C25 C24 C28 C285 -59(2) . . . . ?
C25 C26 C29 C293 -120.9(13) . . . . ?
C21 C26 C29 C293 57.3(16) . . . . ?
C25 C26 C29 C292 118.5(13) . . . . ?
C21 C26 C29 C292 -63.3(15) . . . . ?
C25 C26 C29 C291 -1.9(17) . . . . ?
C21 C26 C29 C291 176.3(13) . . . . ?
C11 C12 C17B C27B -103(2) . . . . ?
C13 C12 C17B C27B 113(2) . . . . ?
C17 C12 C17B C27B 6.4(18) . . . . ?
C12 C17B C27B C22 171.0(19) . . . . ?
C21 C22 C27B C17B -95(2) . . . . ?
C23 C22 C27B C17B 114(2) . . . . ?
C27 C22 C27B C17B 11.5(18) . . . . ?

_refine_diff_density_max         0.453
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.081

_shelxl_version_number           2014-3



# start Validation Reply Form
_vrf_REFNR01_tis19               
;
PROBLEM: Ratio of reflections to parameters is < 6 for a
RESPONSE: see section _refine_special_details
;
_vrf_THETM01_tis19               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: see section _refine_special_details
;
_vrf_PLAT088_tis19               
;
PROBLEM: Poor Data / Parameter Ratio .................... 5.25 Note
RESPONSE: see section _refine_special_details
;
_vrf_PLAT410_tis19               
;
PROBLEM: Short Intra H...H Contact H35B .. H35B .. 1.37 Ang.
RESPONSE: the hydrogen atoms involved in this short contact are at
calculated positions on a severly disordered THF molecule, so this
resulting contact shouldn't be taken too serious.
;
_database_code_depnum_ccdc_archive 'CCDC 999518'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_tis27

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Alphetbat Brommmethyphenol'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H27 Br O'
_chemical_formula_weight         423.37

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'
Br Br -0.2901 2.4595 '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/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.971(4)
_cell_length_b                   11.013(4)
_cell_length_c                   19.557(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.091(14)
_cell_angle_gamma                90
_cell_volume                     2142.3(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    703
_cell_measurement_theta_min      3.70
_cell_measurement_theta_max      17.36

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.930
_shelx_estimated_absorpt_T_min   0.528
_shelx_estimated_absorpt_T_max   0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6997
_exptl_absorpt_correction_T_max  0.8915
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8665
_diffrn_reflns_av_unetI/netI     0.0887
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.048
_diffrn_reflns_theta_max         21.257
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.616
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.616
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.616
_reflns_number_total             2380
_reflns_number_gt                1555
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0574P)²+0.7571P] 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         2380
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1336
_refine_ls_wR_factor_gt          0.1142
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_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
Br1 Br 0.34269(8) 0.59749(7) 0.44812(4) 0.0655(4) Uani 1 1 d . . . . .
O1 O 0.3700(4) 0.7605(4) 0.2967(2) 0.0432(12) Uani 1 1 d . . . . .
H1 H 0.3236 0.7225 0.2662 0.065 Uiso 1 1 calc R U . . .
C11 C 0.4989(6) 0.7141(5) 0.3022(3) 0.0308(16) Uani 1 1 d . . . . .
C12 C 0.5737(6) 0.6920(5) 0.2449(3) 0.0254(15) Uani 1 1 d . . . . .
C13 C 0.7013(6) 0.6460(5) 0.2580(3) 0.0263(15) Uani 1 1 d . . . . .
H13 H 0.7525 0.6294 0.2199 0.032 Uiso 1 1 calc R U . . .
C14 C 0.7608(6) 0.6219(5) 0.3237(3) 0.0264(15) Uani 1 1 d . . . . .
C15 C 0.6840(6) 0.6473(5) 0.3785(3) 0.0298(16) Uani 1 1 d . . . . .
H15 H 0.7212 0.6331 0.4238 0.036 Uiso 1 1 calc R U . . .
C16 C 0.5542(6) 0.6929(5) 0.3686(3) 0.0293(16) Uani 1 1 d . . . . .
C17 C 0.5140(6) 0.7231(5) 0.1716(3) 0.0278(15) Uani 1 1 d . . . . .
C18 C 0.9046(6) 0.5738(5) 0.3319(3) 0.0346(17) Uani 1 1 d . . . . .
C19 C 0.4750(6) 0.7214(5) 0.4296(3) 0.0382(17) Uani 1 1 d . . . . .
H19A H 0.4281 0.7999 0.4215 0.046 Uiso 1 1 calc R U . . .
H19B H 0.5382 0.7309 0.4706 0.046 Uiso 1 1 calc R U . . .
C20 C 0.4896(6) 0.8620(5) 0.1671(3) 0.0378(17) Uani 1 1 d . . . . .
H20A H 0.5750 0.9048 0.1768 0.057 Uiso 1 1 calc R U . . .
H20B H 0.4264 0.8860 0.2008 0.057 Uiso 1 1 calc R U . . .
H20C H 0.4521 0.8830 0.1210 0.057 Uiso 1 1 calc R U . . .
C21 C 0.3812(6) 0.6551(5) 0.1564(3) 0.0269(15) Uani 1 1 d . . . . .
C22 C 0.2776(7) 0.7030(6) 0.1136(3) 0.0410(18) Uani 1 1 d . . . . .
H22 H 0.2892 0.7795 0.0924 0.049 Uiso 1 1 calc R U . . .
C23 C 0.1569(8) 0.6407(7) 0.1012(4) 0.059(2) Uani 1 1 d . . . . .
H23 H 0.0878 0.6750 0.0713 0.071 Uiso 1 1 calc R U . . .
C24 C 0.1360(8) 0.5297(8) 0.1317(4) 0.056(2) Uani 1 1 d . . . . .
H24 H 0.0518 0.4895 0.1248 0.067 Uiso 1 1 calc R U . . .
C25 C 0.2385(8) 0.4791(6) 0.1719(3) 0.0485(19) Uani 1 1 d . . . . .
H25 H 0.2274 0.4014 0.1918 0.058 Uiso 1 1 calc R U . . .
C26 C 0.3595(7) 0.5412(6) 0.1837(3) 0.0394(18) Uani 1 1 d . . . . .
H26 H 0.4299 0.5041 0.2116 0.047 Uiso 1 1 calc R U . . .
C31 C 0.6133(6) 0.6883(5) 0.1180(3) 0.0249(15) Uani 1 1 d . . . . .
C32 C 0.7166(7) 0.7653(6) 0.1038(3) 0.0394(17) Uani 1 1 d . . . . .
H32 H 0.7244 0.8412 0.1267 0.047 Uiso 1 1 calc R U . . .
C33 C 0.8093(7) 0.7357(6) 0.0571(3) 0.0450(18) Uani 1 1 d . . . . .
H33 H 0.8802 0.7904 0.0492 0.054 Uiso 1 1 calc R U . . .
C34 C 0.7993(7) 0.6292(7) 0.0227(3) 0.049(2) Uani 1 1 d . . . . .
H34 H 0.8617 0.6091 -0.0100 0.058 Uiso 1 1 calc R U . . .
C35 C 0.6981(8) 0.5513(7) 0.0358(4) 0.064(2) Uani 1 1 d . . . . .
H35 H 0.6915 0.4755 0.0127 0.076 Uiso 1 1 calc R U . . .
C36 C 0.6052(7) 0.5804(6) 0.0819(3) 0.0471(19) Uani 1 1 d . . . . .
H36 H 0.5343 0.5253 0.0891 0.057 Uiso 1 1 calc R U . . .
C41 C 1.0018(7) 0.6686(6) 0.3065(4) 0.061(2) Uani 1 1 d . . . . .
H41A H 1.0939 0.6371 0.3119 0.092 Uiso 1 1 calc R U . . .
H41B H 0.9957 0.7433 0.3333 0.092 Uiso 1 1 calc R U . . .
H41C H 0.9781 0.6861 0.2580 0.092 Uiso 1 1 calc R U . . .
C42 C 0.9486(7) 0.5442(6) 0.4063(3) 0.055(2) Uani 1 1 d . . . . .
H42A H 1.0413 0.5140 0.4092 0.083 Uiso 1 1 calc R U . . .
H42B H 0.8892 0.4818 0.4233 0.083 Uiso 1 1 calc R U . . .
H42C H 0.9436 0.6177 0.4343 0.083 Uiso 1 1 calc R U . . .
C43 C 0.9190(7) 0.4558(6) 0.2907(3) 0.054(2) Uani 1 1 d . . . . .
H43A H 1.0121 0.4271 0.2966 0.081 Uiso 1 1 calc R U . . .
H43B H 0.8954 0.4716 0.2420 0.081 Uiso 1 1 calc R U . . .
H43C H 0.8588 0.3938 0.3072 0.081 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
Br1 C19 1.950(6) . ?
O1 C11 1.381(7) . ?
O1 H1 0.8400 . ?
C11 C16 1.394(8) . ?
C11 C12 1.409(8) . ?
C12 C13 1.377(7) . ?
C12 C17 1.551(8) . ?
C13 C14 1.402(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(8) . ?
C14 C18 1.527(8) . ?
C15 C16 1.389(8) . ?
C15 H15 0.9500 . ?
C16 C19 1.510(8) . ?
C17 C21 1.531(8) . ?
C17 C31 1.542(8) . ?
C17 C20 1.550(7) . ?
C18 C42 1.526(8) . ?
C18 C41 1.532(8) . ?
C18 C43 1.540(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.387(8) . ?
C21 C26 1.387(8) . ?
C22 C23 1.391(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.364(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(8) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.378(8) . ?
C31 C36 1.381(8) . ?
C32 C33 1.383(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.352(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.363(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.375(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 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
C11 O1 H1 109.5 . . ?
O1 C11 C16 116.0(6) . . ?
O1 C11 C12 123.0(5) . . ?
C16 C11 C12 121.0(6) . . ?
C13 C12 C11 116.8(5) . . ?
C13 C12 C17 122.8(5) . . ?
C11 C12 C17 120.4(5) . . ?
C12 C13 C14 124.3(5) . . ?
C12 C13 H13 117.8 . . ?
C14 C13 H13 117.8 . . ?
C15 C14 C13 116.7(5) . . ?
C15 C14 C18 123.7(5) . . ?
C13 C14 C18 119.6(5) . . ?
C14 C15 C16 121.7(6) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C11 119.5(6) . . ?
C15 C16 C19 120.0(6) . . ?
C11 C16 C19 120.5(6) . . ?
C21 C17 C31 109.5(5) . . ?
C21 C17 C20 110.0(5) . . ?
C31 C17 C20 108.2(5) . . ?
C21 C17 C12 110.0(5) . . ?
C31 C17 C12 110.6(5) . . ?
C20 C17 C12 108.6(4) . . ?
C42 C18 C14 112.2(5) . . ?
C42 C18 C41 108.0(5) . . ?
C14 C18 C41 109.9(5) . . ?
C42 C18 C43 106.7(5) . . ?
C14 C18 C43 111.1(5) . . ?
C41 C18 C43 108.7(6) . . ?
C16 C19 Br1 113.6(4) . . ?
C16 C19 H19A 108.8 . . ?
Br1 C19 H19A 108.8 . . ?
C16 C19 H19B 108.8 . . ?
Br1 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
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 . . ?
C22 C21 C26 116.5(6) . . ?
C22 C21 C17 121.9(6) . . ?
C26 C21 C17 121.6(5) . . ?
C21 C22 C23 121.0(6) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 121.1(7) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C25 C24 C23 118.7(7) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C24 C25 C26 120.0(7) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 122.5(6) . . ?
C21 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C32 C31 C36 116.3(6) . . ?
C32 C31 C17 120.7(5) . . ?
C36 C31 C17 123.0(5) . . ?
C31 C32 C33 122.2(6) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
C34 C33 C32 120.3(6) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 118.8(7) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C34 C35 C36 121.2(7) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C35 C36 C31 121.2(6) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
C18 C41 H41A 109.5 . . ?
C18 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C18 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C18 C42 H42A 109.5 . . ?
C18 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C18 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C18 C43 H43A 109.5 . . ?
C18 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C18 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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
O1 C11 C12 C13 179.8(5) . . . . ?
C16 C11 C12 C13 1.6(8) . . . . ?
O1 C11 C12 C17 1.7(8) . . . . ?
C16 C11 C12 C17 -176.5(5) . . . . ?
C11 C12 C13 C14 -0.9(8) . . . . ?
C17 C12 C13 C14 177.0(5) . . . . ?
C12 C13 C14 C15 -0.2(8) . . . . ?
C12 C13 C14 C18 -178.5(5) . . . . ?
C13 C14 C15 C16 0.8(8) . . . . ?
C18 C14 C15 C16 179.0(5) . . . . ?
C14 C15 C16 C11 -0.1(8) . . . . ?
C14 C15 C16 C19 -178.9(5) . . . . ?
O1 C11 C16 C15 -179.4(5) . . . . ?
C12 C11 C16 C15 -1.1(8) . . . . ?
O1 C11 C16 C19 -0.6(8) . . . . ?
C12 C11 C16 C19 177.7(5) . . . . ?
C13 C12 C17 C21 124.3(6) . . . . ?
C11 C12 C17 C21 -57.8(7) . . . . ?
C13 C12 C17 C31 3.3(7) . . . . ?
C11 C12 C17 C31 -178.8(5) . . . . ?
C13 C12 C17 C20 -115.3(6) . . . . ?
C11 C12 C17 C20 62.6(7) . . . . ?
C15 C14 C18 C42 6.1(8) . . . . ?
C13 C14 C18 C42 -175.8(5) . . . . ?
C15 C14 C18 C41 -114.2(6) . . . . ?
C13 C14 C18 C41 64.0(7) . . . . ?
C15 C14 C18 C43 125.5(6) . . . . ?
C13 C14 C18 C43 -56.4(7) . . . . ?
C15 C16 C19 Br1 -101.4(6) . . . . ?
C11 C16 C19 Br1 79.8(6) . . . . ?
C31 C17 C21 C22 -89.6(6) . . . . ?
C20 C17 C21 C22 29.2(7) . . . . ?
C12 C17 C21 C22 148.7(5) . . . . ?
C31 C17 C21 C26 89.1(7) . . . . ?
C20 C17 C21 C26 -152.1(5) . . . . ?
C12 C17 C21 C26 -32.5(7) . . . . ?
C26 C21 C22 C23 2.2(9) . . . . ?
C17 C21 C22 C23 -179.0(6) . . . . ?
C21 C22 C23 C24 0.6(10) . . . . ?
C22 C23 C24 C25 -3.1(10) . . . . ?
C23 C24 C25 C26 2.5(10) . . . . ?
C22 C21 C26 C25 -2.8(9) . . . . ?
C17 C21 C26 C25 178.4(6) . . . . ?
C24 C25 C26 C21 0.4(10) . . . . ?
C21 C17 C31 C32 155.8(5) . . . . ?
C20 C17 C31 C32 35.9(7) . . . . ?
C12 C17 C31 C32 -82.9(6) . . . . ?
C21 C17 C31 C36 -24.3(8) . . . . ?
C20 C17 C31 C36 -144.2(5) . . . . ?
C12 C17 C31 C36 97.0(6) . . . . ?
C36 C31 C32 C33 -1.4(9) . . . . ?
C17 C31 C32 C33 178.5(5) . . . . ?
C31 C32 C33 C34 1.2(10) . . . . ?
C32 C33 C34 C35 -1.2(10) . . . . ?
C33 C34 C35 C36 1.5(11) . . . . ?
C34 C35 C36 C31 -1.8(11) . . . . ?
C32 C31 C36 C35 1.7(9) . . . . ?
C17 C31 C36 C35 -178.2(6) . . . . ?

_refine_diff_density_max         0.296
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.069

_shelxl_version_number           2013-3



# start Validation Reply Form
_vrf_THETM01_tis27               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE:  The resolution is not as good as we would like it to be,
but 0.98 A is the best we could get. The reason remains unclear.
However the structure determination suceeded straightforward and the
result are unsuspicious but of course with lower accuracy.
;
_database_code_depnum_ccdc_archive 'CCDC 999519'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_tis29

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Aletpat Bisphenol'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H54 O2'
_chemical_formula_weight         494.77

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   23.87(2)
_cell_length_b                   23.87(2)
_cell_length_c                   10.781(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6144(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    485
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      23.02

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_F_000             2192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.064
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6893
_exptl_absorpt_correction_T_max  0.9563
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8214
_diffrn_reflns_av_unetI/netI     0.1119
_diffrn_reflns_av_R_equivalents  0.1496
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.706
_diffrn_reflns_theta_max         21.106
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.598
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.598
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.598
_reflns_number_total             1666
_reflns_number_gt                947
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.1357P)²+24.0214P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1666
_refine_ls_number_parameters     180
_refine_ls_number_restraints     214
_refine_ls_R_factor_all          0.1811
_refine_ls_R_factor_gt           0.1123
_refine_ls_wR_factor_ref         0.3016
_refine_ls_wR_factor_gt          0.2622
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.045
_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
O2 O 0.4404(2) 0.2994(3) 0.4078(4) 0.0345(15) Uani 1 1 d . U . . .
H2 H 0.431(3) 0.257(4) 0.396(8) 0.06(3) Uiso 1 1 d . . . . .
C10 C 0.4697(3) 0.2427(3) 0.6327(7) 0.033(2) Uani 1 1 d . U . . .
H10A H 0.4608 0.2210 0.7084 0.040 Uiso 1 1 calc R U . . .
H10B H 0.4613 0.2188 0.5599 0.040 Uiso 1 1 calc R U . . .
C11 C 0.4332(3) 0.2947(3) 0.6283(6) 0.033(2) Uani 1 1 d . U . . .
C12 C 0.4195(3) 0.3218(3) 0.5200(6) 0.028(2) Uani 1 1 d . U . . .
C13 C 0.3884(3) 0.3693(3) 0.5151(6) 0.0239(18) Uani 1 1 d . U . . .
C14 C 0.3690(3) 0.3900(3) 0.6267(6) 0.031(2) Uani 1 1 d . U . . .
H14 H 0.3467 0.4229 0.6262 0.037 Uiso 1 1 calc R U . . .
C15 C 0.3806(3) 0.3646(4) 0.7396(7) 0.034(2) Uani 1 1 d . U . . .
C16 C 0.4122(3) 0.3173(3) 0.7363(7) 0.037(2) Uani 1 1 d . U . . .
H16 H 0.4202 0.2988 0.8124 0.044 Uiso 1 1 calc R U . . .
C17 C 0.3728(3) 0.3984(3) 0.3928(6) 0.0271(18) Uani 1 1 d D U . . .
C171 C 0.3409(4) 0.3582(3) 0.3112(7) 0.045(2) Uani 1 1 d D U . . .
H17A H 0.3640 0.3251 0.2949 0.067 Uiso 1 1 calc R U . . .
H17B H 0.3316 0.3766 0.2325 0.067 Uiso 1 1 calc R U . . .
H17C H 0.3063 0.3467 0.3531 0.067 Uiso 1 1 calc R U . . .
C172 C 0.3348(3) 0.4482(3) 0.4137(7) 0.036(2) Uani 1 1 d D U . . .
H17D H 0.3540 0.4758 0.4659 0.055 Uiso 1 1 calc R U . . .
H17E H 0.3004 0.4358 0.4550 0.055 Uiso 1 1 calc R U . . .
H17F H 0.3254 0.4653 0.3337 0.055 Uiso 1 1 calc R U . . .
C173 C 0.4245(3) 0.4182(3) 0.3236(7) 0.038(2) Uani 1 1 d D U . . .
H17G H 0.4461 0.3849 0.2971 0.045 Uiso 1 1 calc R U . . .
H17H H 0.4123 0.4381 0.2477 0.045 Uiso 1 1 calc R U . . .
C174 C 0.4629(4) 0.4562(4) 0.3956(9) 0.058(3) Uani 1 1 d D U . . .
H17I H 0.4950 0.4664 0.3439 0.087 Uiso 1 1 calc R U . . .
H17J H 0.4760 0.4367 0.4702 0.087 Uiso 1 1 calc R U . . .
H17K H 0.4425 0.4901 0.4197 0.087 Uiso 1 1 calc R U . . .
C19 C 0.3585(3) 0.3880(3) 0.8621(6) 0.042(2) Uani 1 1 d D U . . .
C191 C 0.3330(5) 0.3399(4) 0.9370(9) 0.066(4) Uani 0.894(13) 1 d D U P A 1
H19A H 0.3010 0.3243 0.8917 0.099 Uiso 0.894(13) 1 calc R U P A 1
H19B H 0.3204 0.3540 1.0176 0.099 Uiso 0.894(13) 1 calc R U P A 1
H19C H 0.3612 0.3107 0.9496 0.099 Uiso 0.894(13) 1 calc R U P A 1
C192 C 0.3131(4) 0.4307(4) 0.8441(8) 0.048(3) Uani 0.894(13) 1 d D U P A 1
H19D H 0.2829 0.4146 0.7941 0.072 Uiso 0.894(13) 1 calc R U P A 1
H19E H 0.3286 0.4635 0.8015 0.072 Uiso 0.894(13) 1 calc R U P A 1
H19F H 0.2983 0.4421 0.9251 0.072 Uiso 0.894(13) 1 calc R U P A 1
C193 C 0.4067(4) 0.4109(5) 0.9349(9) 0.062(3) Uani 0.894(13) 1 d D U P A 1
H19G H 0.4341 0.3804 0.9488 0.075 Uiso 0.894(13) 1 calc R U P A 1
H19H H 0.3928 0.4230 1.0171 0.075 Uiso 0.894(13) 1 calc R U P A 1
C194 C 0.4371(5) 0.4602(5) 0.8739(10) 0.101(4) Uani 1 1 d D U . . .
H19I H 0.4681 0.4723 0.9271 0.151 Uiso 0.894(13) 1 calc R U P A 1
H19J H 0.4108 0.4913 0.8625 0.151 Uiso 0.894(13) 1 calc R U P A 1
H19K H 0.4519 0.4486 0.7931 0.151 Uiso 0.894(13) 1 calc R U P A 1
H19T H 0.4445 0.4735 0.9584 0.151 Uiso 0.106(13) 1 calc R U P A 2
H19U H 0.4491 0.4888 0.8142 0.151 Uiso 0.106(13) 1 calc R U P A 2
H19V H 0.4580 0.4255 0.8592 0.151 Uiso 0.106(13) 1 calc R U P A 2
C195 C 0.383(3) 0.362(3) 0.977(5) 0.07(3) Uiso 0.106(13) 1 d D . P A 2
H19L H 0.4234 0.3702 0.9804 0.105 Uiso 0.106(13) 1 calc R U P A 2
H19M H 0.3772 0.3217 0.9759 0.105 Uiso 0.106(13) 1 calc R U P A 2
H19N H 0.3648 0.3783 1.0506 0.105 Uiso 0.106(13) 1 calc R U P A 2
C196 C 0.2955(8) 0.384(2) 0.865(8) 0.07(3) Uiso 0.106(13) 1 d D . P A 2
H19O H 0.2818 0.3997 0.9441 0.101 Uiso 0.106(13) 1 calc R U P A 2
H19P H 0.2840 0.3451 0.8581 0.101 Uiso 0.106(13) 1 calc R U P A 2
H19Q H 0.2798 0.4059 0.7964 0.101 Uiso 0.106(13) 1 calc R U P A 2
C197 C 0.3748(11) 0.4492(9) 0.858(8) 0.07(3) Uiso 0.106(13) 1 d D . P A 2
H19R H 0.3544 0.4692 0.9249 0.088 Uiso 0.106(13) 1 calc R U P A 2
H19S H 0.3626 0.4652 0.7781 0.088 Uiso 0.106(13) 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
O2 C12 1.413(8) . ?
O2 H2 1.05(9) . ?
C10 C10 1.489(14) 6_554 ?
C10 C11 1.516(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.374(10) . ?
C11 C16 1.378(10) . ?
C12 C13 1.357(10) . ?
C13 C14 1.380(10) . ?
C13 C17 1.537(10) . ?
C14 C15 1.387(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.359(11) . ?
C15 C19 1.527(10) . ?
C16 H16 0.9500 . ?
C17 C171 1.509(9) . ?
C17 C172 1.512(9) . ?
C17 C173 1.519(9) . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C173 C174 1.504(10) . ?
C173 H17G 0.9900 . ?
C173 H17H 0.9900 . ?
C174 H17I 0.9800 . ?
C174 H17J 0.9800 . ?
C174 H17K 0.9800 . ?
C19 C193 1.498(10) . ?
C19 C192 1.501(9) . ?
C19 C195 1.505(16) . ?
C19 C196 1.505(16) . ?
C19 C197 1.514(16) . ?
C19 C191 1.528(10) . ?
C191 H19A 0.9800 . ?
C191 H19B 0.9800 . ?
C191 H19C 0.9800 . ?
C192 H19D 0.9800 . ?
C192 H19E 0.9800 . ?
C192 H19F 0.9800 . ?
C193 C194 1.532(13) . ?
C193 H19G 0.9900 . ?
C193 H19H 0.9900 . ?
C194 C197 1.52(2) . ?
C194 H19I 0.9800 . ?
C194 H19J 0.9800 . ?
C194 H19K 0.9800 . ?
C194 H19T 0.9800 . ?
C194 H19U 0.9800 . ?
C194 H19V 0.9800 . ?
C195 H19L 0.9800 . ?
C195 H19M 0.9800 . ?
C195 H19N 0.9800 . ?
C196 H19O 0.9800 . ?
C196 H19P 0.9800 . ?
C196 H19Q 0.9800 . ?
C197 H19R 0.9900 . ?
C197 H19S 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C12 O2 H2 113(5) . . ?
C10 C10 C11 111.6(8) 6_554 . ?
C10 C10 H10A 109.3 6_554 . ?
C11 C10 H10A 109.3 . . ?
C10 C10 H10B 109.3 6_554 . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C16 116.6(7) . . ?
C12 C11 C10 123.2(6) . . ?
C16 C11 C10 120.1(7) . . ?
C13 C12 C11 123.8(7) . . ?
C13 C12 O2 118.4(6) . . ?
C11 C12 O2 117.8(6) . . ?
C12 C13 C14 116.7(7) . . ?
C12 C13 C17 123.0(6) . . ?
C14 C13 C17 120.3(7) . . ?
C13 C14 C15 122.8(7) . . ?
C13 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C16 C15 C14 116.8(7) . . ?
C16 C15 C19 121.2(7) . . ?
C14 C15 C19 122.0(7) . . ?
C15 C16 C11 123.3(7) . . ?
C15 C16 H16 118.4 . . ?
C11 C16 H16 118.4 . . ?
C171 C17 C172 106.6(6) . . ?
C171 C17 C173 108.7(6) . . ?
C172 C17 C173 108.5(6) . . ?
C171 C17 C13 109.6(6) . . ?
C172 C17 C13 111.9(6) . . ?
C173 C17 C13 111.4(6) . . ?
C17 C171 H17A 109.5 . . ?
C17 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C17 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C17 C172 H17D 109.5 . . ?
C17 C172 H17E 109.5 . . ?
H17D C172 H17E 109.5 . . ?
C17 C172 H17F 109.5 . . ?
H17D C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
C174 C173 C17 115.4(7) . . ?
C174 C173 H17G 108.4 . . ?
C17 C173 H17G 108.4 . . ?
C174 C173 H17H 108.4 . . ?
C17 C173 H17H 108.4 . . ?
H17G C173 H17H 107.5 . . ?
C173 C174 H17I 109.5 . . ?
C173 C174 H17J 109.5 . . ?
H17I C174 H17J 109.5 . . ?
C173 C174 H17K 109.5 . . ?
H17I C174 H17K 109.5 . . ?
H17J C174 H17K 109.5 . . ?
C193 C19 C192 111.9(7) . . ?
C195 C19 C196 110(2) . . ?
C195 C19 C197 108(2) . . ?
C196 C19 C197 108(2) . . ?
C193 C19 C15 108.7(7) . . ?
C192 C19 C15 112.7(6) . . ?
C195 C19 C15 115(3) . . ?
C196 C19 C15 110(3) . . ?
C197 C19 C15 104(3) . . ?
C193 C19 C191 107.7(8) . . ?
C192 C19 C191 107.0(7) . . ?
C15 C19 C191 108.7(7) . . ?
C19 C191 H19A 109.5 . . ?
C19 C191 H19B 109.5 . . ?
H19A C191 H19B 109.5 . . ?
C19 C191 H19C 109.5 . . ?
H19A C191 H19C 109.5 . . ?
H19B C191 H19C 109.5 . . ?
C19 C192 H19D 109.5 . . ?
C19 C192 H19E 109.5 . . ?
H19D C192 H19E 109.5 . . ?
C19 C192 H19F 109.5 . . ?
H19D C192 H19F 109.5 . . ?
H19E C192 H19F 109.5 . . ?
C19 C193 C194 114.9(9) . . ?
C19 C193 H19G 108.6 . . ?
C194 C193 H19G 108.6 . . ?
C19 C193 H19H 108.6 . . ?
C194 C193 H19H 108.6 . . ?
H19G C193 H19H 107.5 . . ?
C193 C194 H19I 109.5 . . ?
C193 C194 H19J 109.5 . . ?
H19I C194 H19J 109.5 . . ?
C193 C194 H19K 109.5 . . ?
H19I C194 H19K 109.5 . . ?
H19J C194 H19K 109.5 . . ?
C197 C194 H19T 109.5 . . ?
C197 C194 H19U 109.5 . . ?
H19T C194 H19U 109.5 . . ?
C197 C194 H19V 109.5 . . ?
H19T C194 H19V 109.5 . . ?
H19U C194 H19V 109.5 . . ?
C19 C195 H19L 109.5 . . ?
C19 C195 H19M 109.5 . . ?
H19L C195 H19M 109.5 . . ?
C19 C195 H19N 109.5 . . ?
H19L C195 H19N 109.5 . . ?
H19M C195 H19N 109.5 . . ?
C19 C196 H19O 109.5 . . ?
C19 C196 H19P 109.5 . . ?
H19O C196 H19P 109.5 . . ?
C19 C196 H19Q 109.5 . . ?
H19O C196 H19Q 109.5 . . ?
H19P C196 H19Q 109.5 . . ?
C19 C197 C194 114.7(16) . . ?
C19 C197 H19R 108.6 . . ?
C194 C197 H19R 108.6 . . ?
C19 C197 H19S 108.6 . . ?
C194 C197 H19S 108.6 . . ?
H19R C197 H19S 107.6 . . ?

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
C10 C10 C11 C12 84.0(8) 6_554 . . . ?
C10 C10 C11 C16 -95.5(7) 6_554 . . . ?
C16 C11 C12 C13 1.8(13) . . . . ?
C10 C11 C12 C13 -177.8(7) . . . . ?
C16 C11 C12 O2 -179.9(8) . . . . ?
C10 C11 C12 O2 0.6(12) . . . . ?
C11 C12 C13 C14 -1.4(12) . . . . ?
O2 C12 C13 C14 -179.7(7) . . . . ?
C11 C12 C13 C17 -179.0(7) . . . . ?
O2 C12 C13 C17 2.7(11) . . . . ?
C12 C13 C14 C15 0.7(12) . . . . ?
C17 C13 C14 C15 178.4(7) . . . . ?
C13 C14 C15 C16 -0.5(12) . . . . ?
C13 C14 C15 C19 -179.7(8) . . . . ?
C14 C15 C16 C11 1.0(13) . . . . ?
C19 C15 C16 C11 -179.9(8) . . . . ?
C12 C11 C16 C15 -1.5(13) . . . . ?
C10 C11 C16 C15 178.0(8) . . . . ?
C12 C13 C17 C171 58.3(10) . . . . ?
C14 C13 C17 C171 -119.3(8) . . . . ?
C12 C13 C17 C172 176.2(7) . . . . ?
C14 C13 C17 C172 -1.3(10) . . . . ?
C12 C13 C17 C173 -62.1(9) . . . . ?
C14 C13 C17 C173 120.4(8) . . . . ?
C171 C17 C173 C174 -176.5(7) . . . . ?
C172 C17 C173 C174 68.0(9) . . . . ?
C13 C17 C173 C174 -55.7(9) . . . . ?
C16 C15 C19 C193 70.1(10) . . . . ?
C14 C15 C19 C193 -110.8(9) . . . . ?
C16 C15 C19 C192 -165.2(8) . . . . ?
C14 C15 C19 C192 13.9(12) . . . . ?
C16 C15 C19 C195 12(3) . . . . ?
C14 C15 C19 C195 -169(3) . . . . ?
C16 C15 C19 C196 -114(2) . . . . ?
C14 C15 C19 C196 65(2) . . . . ?
C16 C15 C19 C197 130.1(15) . . . . ?
C14 C15 C19 C197 -50.8(16) . . . . ?
C16 C15 C19 C191 -46.8(11) . . . . ?
C14 C15 C19 C191 132.4(9) . . . . ?
C192 C19 C193 C194 -62.1(11) . . . . ?
C195 C19 C193 C194 172(4) . . . . ?
C196 C19 C193 C194 -111(4) . . . . ?
C197 C19 C193 C194 -32(4) . . . . ?
C15 C19 C193 C194 63.1(11) . . . . ?
C191 C19 C193 C194 -179.3(9) . . . . ?
C19 C193 C194 C197 32(4) . . . . ?
C193 C19 C197 C194 32(3) . . . . ?
C192 C19 C197 C194 180(7) . . . . ?
C195 C19 C197 C194 52(7) . . . . ?
C196 C19 C197 C194 171(6) . . . . ?
C15 C19 C197 C194 -71(6) . . . . ?
C191 C19 C197 C194 103(5) . . . . ?
C193 C194 C197 C19 -32(3) . . . . ?

_refine_diff_density_max         0.210
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.067

_shelxl_version_number           2013-3



# start Validation Reply Form
_vrf_THETM01_tis29               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: We had to take the data from really bad quality crystals. The missing
resolution is only a minor problem. The diffraction pattern was blurred and
unclean, the reflection positions bad, the unit cell determination difficult.
The found disorder in one of the t-Bu groups cannot explain all these problems.
Nevertheless the structure solution was easy and we faced no serious problems.
Even most hydrogen atoms could be located. Of course we are aware the limited
quality of the results. By no means the results should be taken as more than
a proof of constitution.
;
_database_code_depnum_ccdc_archive 'CCDC 999520'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_tis32

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            PPh4-Aletpat
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H124 Al O4 P'
_chemical_formula_weight         1351.86

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   23.163(2)
_cell_length_b                   27.127(3)
_cell_length_c                   30.989(3)
_cell_angle_alpha                115.645(2)
_cell_angle_beta                 99.092(3)
_cell_angle_gamma                100.786(3)
_cell_volume                     16604(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6579
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      18.76

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5888
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9837
_exptl_absorpt_correction_T_max  0.9973
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II Quazar'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76557
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_av_sigmaI/netI    0.1384
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         0.76
_diffrn_reflns_theta_max         19.81
_reflns_number_total             30030
_reflns_number_gt                15579
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

 This structure suffers from different problems. The common origin is the
severe disorder of the tert-pentyl groups at the periphery of the ligand.
Whereas tert-butyl groups attached to an aromatic ring tend to disorder in
"only" two different conformations (rotation by 60 deg), the tert-pentyl
groups additionally offer at least 18 possible positions for the methyl
group of the C2H5-unit. This disorder transfers to neighboring molecules
leading to an overall poorly ordered crystal. This leads to the observed
low resolution (1.03 A) and the resulting lack of (especially high resolution )
data prevents a careful modelling of all this disorder. Furthermore there
are four independent ion pairs with together more than 3500 model parameters
- not the best prerequisite for an excellent structure model.
To improve the geometry of the model and the data situation we used geometric
similarity restraints (SHELX SAME command) Wherever possible and refined the
anisotropic displacement parameters with rigid bond restraints (SHELX DELU
command) and shape resrainst (SHELX ISOR command).
Probably in the found lattice voids severly disordered solvent molecules are
present, however the lack of data and resolution (together with the presumed
disorder) prevents modelling and even recognition.
The results shoudn't be taken as more than a proof of constitution.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1529P)²+23.7040P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         30030
_refine_ls_number_parameters     3529
_refine_ls_number_restraints     13503
_refine_ls_R_factor_all          0.1781
_refine_ls_R_factor_gt           0.0947
_refine_ls_wR_factor_ref         0.3030
_refine_ls_wR_factor_gt          0.2477
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.021
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1_1 Al 0.51065(12) 0.23700(10) -0.23482(9) 0.0301(7) Uani 1 1 d U . .
O1_1 O 0.4804(2) 0.2554(2) -0.27817(19) 0.0363(15) Uani 1 1 d DU . .
O2_1 O 0.5800(2) 0.2810(2) -0.19229(19) 0.0328(14) Uani 1 1 d DU . .
O3_1 O 0.4566(2) 0.2335(2) -0.2024(2) 0.0356(15) Uani 1 1 d DU . .
O4_1 O 0.5307(2) 0.1756(2) -0.26876(19) 0.0312(14) Uani 1 1 d DU . .
C11_1 C 0.4696(3) 0.2893(3) -0.2980(3) 0.034(2) Uani 1 1 d DU . .
C12_1 C 0.5115(4) 0.3437(3) -0.2790(3) 0.034(2) Uani 1 1 d DU . .
C13_1 C 0.5000(4) 0.3783(3) -0.2991(3) 0.040(2) Uani 1 1 d DU . .
H13_1 H 0.5288 0.4145 -0.2864 0.048 Uiso 1 1 calc R . .
C14_1 C 0.4486(4) 0.3631(3) -0.3370(3) 0.044(2) Uani 1 1 d DU . .
C15_1 C 0.4093(4) 0.3087(3) -0.3561(3) 0.043(2) Uani 1 1 d DU . .
H15_1 H 0.3745 0.2967 -0.3829 0.051 Uiso 1 1 calc R . .
C16_1 C 0.4177(4) 0.2706(3) -0.3385(3) 0.041(2) Uani 1 1 d DU . .
C17_1 C 0.5667(3) 0.3625(3) -0.2362(3) 0.036(2) Uani 1 1 d DU . .
H17A_1 H 0.5970 0.3955 -0.2333 0.043 Uiso 1 1 calc R . .
H17B_1 H 0.5858 0.3311 -0.2432 0.043 Uiso 1 1 calc R . .
C18_1 C 0.4353(4) 0.4032(4) -0.3573(3) 0.057(3) Uani 1 1 d DU . .
C19_1 C 0.3711(4) 0.2113(3) -0.3608(3) 0.055(3) Uani 1 1 d DU . .
C21_1 C 0.6067(3) 0.3297(3) -0.1497(3) 0.030(2) Uani 1 1 d DU . .
C22_1 C 0.5956(4) 0.3805(3) -0.1456(3) 0.031(2) Uani 1 1 d DU . .
C23_1 C 0.6237(4) 0.4310(3) -0.1017(3) 0.039(2) Uani 1 1 d DU . .
H23_1 H 0.6155 0.4650 -0.0992 0.047 Uiso 1 1 calc R . .
C24_1 C 0.6631(4) 0.4343(3) -0.0613(3) 0.041(2) Uani 1 1 d DU . .
C25_1 C 0.6723(4) 0.3832(3) -0.0666(3) 0.042(2) Uani 1 1 d DU . .
H25_1 H 0.6991 0.3843 -0.0394 0.051 Uiso 1 1 calc R . .
C26_1 C 0.6452(4) 0.3301(3) -0.1090(3) 0.034(2) Uani 1 1 d DU . .
C27_1 C 0.5501(4) 0.3794(3) -0.1865(3) 0.034(2) Uani 1 1 d DU . .
H27A_1 H 0.5439 0.4177 -0.1746 0.041 Uiso 1 1 calc R . .
H27B_1 H 0.5106 0.3523 -0.1929 0.041 Uiso 1 1 calc R . .
C28_1 C 0.6948(5) 0.4906(3) -0.0135(3) 0.072(3) Uani 1 1 d DU . .
C29_1 C 0.6548(4) 0.2750(3) -0.1111(3) 0.043(2) Uani 1 1 d DU . .
C31_1 C 0.4286(4) 0.2131(3) -0.1757(3) 0.032(2) Uani 1 1 d DU . .
C32_1 C 0.4252(4) 0.1572(3) -0.1844(3) 0.030(2) Uani 1 1 d DU . .
C33_1 C 0.4013(4) 0.1388(3) -0.1542(3) 0.034(2) Uani 1 1 d DU . .
H33_1 H 0.4010 0.1016 -0.1591 0.040 Uiso 1 1 calc R . .
C34_1 C 0.3778(4) 0.1718(3) -0.1168(3) 0.041(2) Uani 1 1 d DU . .
C35_1 C 0.3780(4) 0.2249(3) -0.1123(3) 0.038(2) Uani 1 1 d DU . .
H35_1 H 0.3599 0.2475 -0.0885 0.045 Uiso 1 1 calc R . .
C36_1 C 0.4026(4) 0.2473(3) -0.1400(3) 0.033(2) Uani 1 1 d DU . .
C37_1 C 0.4502(4) 0.1193(3) -0.2244(3) 0.034(2) Uani 1 1 d DU . .
H37A_1 H 0.4465 0.0830 -0.2234 0.041 Uiso 1 1 calc R . .
H37B_1 H 0.4942 0.1381 -0.2170 0.041 Uiso 1 1 calc R . .
C38_1 C 0.3512(5) 0.1520(4) -0.0832(3) 0.075(3) Uani 1 1 d DU . .
C39_1 C 0.4036(4) 0.3085(3) -0.1297(3) 0.048(2) Uani 1 1 d DU . .
C41_1 C 0.5098(3) 0.1241(3) -0.3091(3) 0.029(2) Uani 1 1 d DU . .
C42_1 C 0.4541(3) 0.0868(3) -0.3154(3) 0.029(2) Uani 1 1 d DU . .
C43_1 C 0.4317(4) 0.0335(3) -0.3570(3) 0.033(2) Uani 1 1 d DU . .
H43_1 H 0.3944 0.0087 -0.3605 0.040 Uiso 1 1 calc R . .
C44_1 C 0.4622(4) 0.0150(3) -0.3938(3) 0.036(2) Uani 1 1 d DU . .
C45_1 C 0.5172(4) 0.0527(3) -0.3861(3) 0.035(2) Uani 1 1 d DU . .
H45_1 H 0.5385 0.0408 -0.4109 0.042 Uiso 1 1 calc R . .
C46_1 C 0.5437(3) 0.1065(3) -0.3451(3) 0.032(2) Uani 1 1 d DU . .
C47_1 C 0.4181(4) 0.1058(3) -0.2778(3) 0.036(2) Uani 1 1 d DU . .
H47A_1 H 0.3791 0.0755 -0.2898 0.043 Uiso 1 1 calc R . .
H47B_1 H 0.4081 0.1403 -0.2762 0.043 Uiso 1 1 calc R . .
C48_1 C 0.4320(4) -0.0411(3) -0.4426(3) 0.057(3) Uani 1 1 d DU . .
C49_1 C 0.6028(3) 0.1468(3) -0.3410(3) 0.037(2) Uani 1 1 d DU . .
C181_1 C 0.4517(6) 0.4641(4) -0.3150(4) 0.126(5) Uani 1 1 d DU . .
H18A_1 H 0.4432 0.4894 -0.3285 0.188 Uiso 1 1 calc R . .
H18B_1 H 0.4951 0.4767 -0.2976 0.188 Uiso 1 1 calc R . .
H18C_1 H 0.4273 0.4653 -0.2916 0.188 Uiso 1 1 calc R . .
C182_1 C 0.3687(4) 0.3882(5) -0.3832(5) 0.135(6) Uani 1 1 d DU . .
H18D_1 H 0.3630 0.4151 -0.3956 0.202 Uiso 1 1 calc R . .
H18E_1 H 0.3443 0.3905 -0.3597 0.202 Uiso 1 1 calc R . .
H18F_1 H 0.3557 0.3493 -0.4111 0.202 Uiso 1 1 calc R . .
C183_1 C 0.4739(6) 0.4049(5) -0.3910(5) 0.131(5) Uani 1 1 d DU . .
H18G_1 H 0.5172 0.4165 -0.3725 0.157 Uiso 1 1 calc R . .
H18H_1 H 0.4680 0.4347 -0.4001 0.157 Uiso 1 1 calc R . .
C184_1 C 0.4608(9) 0.3485(6) -0.4388(5) 0.183(9) Uani 1 1 d DU . .
H18I_1 H 0.4879 0.3535 -0.4588 0.274 Uiso 1 1 calc R . .
H18J_1 H 0.4182 0.3370 -0.4578 0.274 Uiso 1 1 calc R . .
H18K_1 H 0.4679 0.3189 -0.4302 0.274 Uiso 1 1 calc R . .
C191_1 C 0.3425(4) 0.2047(4) -0.3214(4) 0.070(3) Uani 1 1 d DU . .
H19A_1 H 0.3133 0.1667 -0.3365 0.105 Uiso 1 1 calc R . .
H19B_1 H 0.3213 0.2339 -0.3085 0.105 Uiso 1 1 calc R . .
H19C_1 H 0.3746 0.2093 -0.2941 0.105 Uiso 1 1 calc R . .
C192_1 C 0.3194(4) 0.2012(4) -0.4046(4) 0.077(4) Uani 1 1 d DU . .
H19D_1 H 0.2906 0.1633 -0.4180 0.115 Uiso 1 1 calc R . .
H19E_1 H 0.3369 0.2035 -0.4307 0.115 Uiso 1 1 calc R . .
H19F_1 H 0.2981 0.2304 -0.3928 0.115 Uiso 1 1 calc R . .
C193_1 C 0.4017(5) 0.1635(4) -0.3800(4) 0.072(3) Uani 1 1 d DU . .
H19G_1 H 0.4350 0.1698 -0.3523 0.086 Uiso 1 1 calc R . .
H19H_1 H 0.3713 0.1267 -0.3906 0.086 Uiso 1 1 calc R . .
C194_1 C 0.4262(6) 0.1593(6) -0.4206(5) 0.110(5) Uani 1 1 d DU . .
H19I_1 H 0.4451 0.1280 -0.4305 0.165 Uiso 1 1 calc R . .
H19J_1 H 0.4570 0.1952 -0.4104 0.165 Uiso 1 1 calc R . .
H19K_1 H 0.3933 0.1517 -0.4488 0.165 Uiso 1 1 calc R . .
C281_1 C 0.6695(9) 0.5379(5) -0.0108(5) 0.228(11) Uani 1 1 d DU . .
H28A_1 H 0.6259 0.5274 -0.0128 0.342 Uiso 1 1 calc R . .
H28B_1 H 0.6748 0.5450 -0.0386 0.342 Uiso 1 1 calc R . .
H28C_1 H 0.6910 0.5725 0.0206 0.342 Uiso 1 1 calc R . .
C282_1 C 0.7615(6) 0.5082(7) -0.0099(7) 0.274(12) Uani 1 1 d DU . .
H28D_1 H 0.7794 0.4779 -0.0107 0.411 Uiso 1 1 calc R . .
H28E_1 H 0.7821 0.5434 0.0213 0.411 Uiso 1 1 calc R . .
H28F_1 H 0.7666 0.5147 -0.0380 0.411 Uiso 1 1 calc R . .
C283_1 C 0.6906(11) 0.4834(6) 0.0311(4) 0.244(11) Uani 1 1 d DU . .
H28G_1 H 0.7170 0.5175 0.0620 0.293 Uiso 1 1 calc R . .
H28H_1 H 0.7029 0.4494 0.0288 0.293 Uiso 1 1 calc R . .
C284_1 C 0.6223(13) 0.4757(15) 0.0303(10) 0.55(3) Uani 1 1 d DU . .
H28I_1 H 0.6154 0.4703 0.0586 0.828 Uiso 1 1 calc R . .
H28J_1 H 0.5970 0.4421 -0.0007 0.828 Uiso 1 1 calc R . .
H28K_1 H 0.6112 0.5097 0.0326 0.828 Uiso 1 1 calc R . .
C291_1 C 0.6866(5) 0.2467(4) -0.1520(3) 0.077(3) Uani 1 1 d DU . .
H29A_1 H 0.6919 0.2113 -0.1530 0.115 Uiso 1 1 calc R . .
H29B_1 H 0.7266 0.2729 -0.1446 0.115 Uiso 1 1 calc R . .
H29C_1 H 0.6613 0.2381 -0.1843 0.115 Uiso 1 1 calc R . .
C292_1 C 0.6976(4) 0.2863(4) -0.0617(3) 0.061(3) Uani 1 1 d DU . .
H29D_1 H 0.7027 0.2502 -0.0644 0.091 Uiso 1 1 calc R . .
H29E_1 H 0.6796 0.3039 -0.0343 0.091 Uiso 1 1 calc R . .
H29F_1 H 0.7374 0.3121 -0.0553 0.091 Uiso 1 1 calc R . .
C293_1 C 0.5939(4) 0.2331(4) -0.1196(4) 0.065(3) Uani 1 1 d DU . .
H29G_1 H 0.5657 0.2248 -0.1510 0.078 Uiso 1 1 calc R . .
H29H_1 H 0.6015 0.1967 -0.1237 0.078 Uiso 1 1 calc R . .
C294_1 C 0.5635(6) 0.2539(7) -0.0788(6) 0.144(6) Uani 1 1 d DU . .
H29I_1 H 0.5252 0.2250 -0.0872 0.217 Uiso 1 1 calc R . .
H29J_1 H 0.5549 0.2894 -0.0748 0.217 Uiso 1 1 calc R . .
H29K_1 H 0.5904 0.2609 -0.0477 0.217 Uiso 1 1 calc R . .
C381_1 C 0.3221(11) 0.0893(5) -0.1096(6) 0.303(14) Uani 1 1 d DU . .
H38A_1 H 0.2876 0.0795 -0.1375 0.454 Uiso 1 1 calc R . .
H38B_1 H 0.3076 0.0774 -0.0866 0.454 Uiso 1 1 calc R . .
H38C_1 H 0.3521 0.0696 -0.1222 0.454 Uiso 1 1 calc R . .
C382_1 C 0.3054(7) 0.1809(7) -0.0623(7) 0.185(8) Uani 1 1 d DU . .
H38D_1 H 0.2740 0.1775 -0.0894 0.278 Uiso 1 1 calc R . .
H38E_1 H 0.3260 0.2213 -0.0391 0.278 Uiso 1 1 calc R . .
H38F_1 H 0.2864 0.1627 -0.0447 0.278 Uiso 1 1 calc R . .
C383_1 C 0.4020(8) 0.1596(9) -0.0438(6) 0.241(10) Uani 1 1 d DU . .
H38G_1 H 0.3863 0.1308 -0.0337 0.289 Uiso 1 1 calc R . .
H38H_1 H 0.4332 0.1466 -0.0608 0.289 Uiso 1 1 calc R . .
C384_1 C 0.4349(11) 0.2087(11) 0.0007(9) 0.37(2) Uani 1 1 d DU . .
H38I_1 H 0.4634 0.1990 0.0205 0.560 Uiso 1 1 calc R . .
H38J_1 H 0.4066 0.2245 0.0194 0.560 Uiso 1 1 calc R . .
H38K_1 H 0.4577 0.2371 -0.0067 0.560 Uiso 1 1 calc R . .
C391_1 C 0.3770(5) 0.3088(4) -0.1787(3) 0.063(3) Uani 1 1 d DU . .
H39A_1 H 0.3350 0.2836 -0.1939 0.094 Uiso 1 1 calc R . .
H39B_1 H 0.4020 0.2952 -0.2017 0.094 Uiso 1 1 calc R . .
H39C_1 H 0.3770 0.3477 -0.1716 0.094 Uiso 1 1 calc R . .
C392_1 C 0.3636(5) 0.3330(4) -0.0946(4) 0.066(3) Uani 1 1 d DU . .
H39D_1 H 0.3215 0.3083 -0.1097 0.099 Uiso 1 1 calc R . .
H39E_1 H 0.3648 0.3715 -0.0893 0.099 Uiso 1 1 calc R . .
H39F_1 H 0.3794 0.3345 -0.0626 0.099 Uiso 1 1 calc R . .
C393_1 C 0.4692(4) 0.3477(4) -0.1044(4) 0.061(3) Uani 1 1 d DU . .
H39G_1 H 0.4948 0.3334 -0.1272 0.074 Uiso 1 1 calc R . .
H39H_1 H 0.4696 0.3863 -0.0995 0.074 Uiso 1 1 calc R . .
C394_1 C 0.4978(9) 0.3525(10) -0.0554(6) 0.243(12) Uani 1 1 d DU . .
H39I_1 H 0.5394 0.3783 -0.0420 0.364 Uiso 1 1 calc R . .
H39J_1 H 0.4990 0.3147 -0.0598 0.364 Uiso 1 1 calc R . .
H39K_1 H 0.4736 0.3678 -0.0321 0.364 Uiso 1 1 calc R . .
C481_1 C 0.4770(4) -0.0596(4) -0.4725(3) 0.051(3) Uani 1 1 d DU . .
H48A_1 H 0.4964 -0.0288 -0.4786 0.077 Uiso 1 1 calc R . .
H48B_1 H 0.4555 -0.0937 -0.5043 0.077 Uiso 1 1 calc R . .
H48C_1 H 0.5084 -0.0682 -0.4539 0.077 Uiso 1 1 calc R . .
C482_1 C 0.3802(4) -0.0315(5) -0.4744(3) 0.088(4) Uani 1 1 d DU . .
H48D_1 H 0.3978 -0.0011 -0.4816 0.131 Uiso 1 1 calc R . .
H48E_1 H 0.3502 -0.0204 -0.4557 0.131 Uiso 1 1 calc R . .
H48F_1 H 0.3601 -0.0668 -0.5056 0.131 Uiso 1 1 calc R . .
C483_1 C 0.4001(6) -0.0871(5) -0.4339(4) 0.100(4) Uani 1 1 d DU . .
H48G_1 H 0.3691 -0.0747 -0.4164 0.121 Uiso 1 1 calc R . .
H48H_1 H 0.3786 -0.1214 -0.4663 0.121 Uiso 1 1 calc R . .
C484_1 C 0.4426(7) -0.1022(6) -0.4042(5) 0.128(6) Uani 1 1 d DU . .
H48I_1 H 0.4198 -0.1329 -0.3994 0.191 Uiso 1 1 calc R . .
H48J_1 H 0.4631 -0.0686 -0.3717 0.191 Uiso 1 1 calc R . .
H48K_1 H 0.4731 -0.1150 -0.4216 0.191 Uiso 1 1 calc R . .
C491_1 C 0.6483(4) 0.1730(4) -0.2897(3) 0.049(3) Uani 1 1 d DU . .
H49A_1 H 0.6854 0.1986 -0.2884 0.074 Uiso 1 1 calc R . .
H49B_1 H 0.6587 0.1426 -0.2841 0.074 Uiso 1 1 calc R . .
H49C_1 H 0.6299 0.1948 -0.2640 0.074 Uiso 1 1 calc R . .
C492_1 C 0.5872(4) 0.1958(3) -0.3485(4) 0.054(3) Uani 1 1 d DU . .
H49D_1 H 0.6248 0.2221 -0.3457 0.081 Uiso 1 1 calc R . .
H49E_1 H 0.5679 0.2165 -0.3231 0.081 Uiso 1 1 calc R . .
H49F_1 H 0.5592 0.1801 -0.3816 0.081 Uiso 1 1 calc R . .
C493_1 C 0.6349(4) 0.1177(4) -0.3810(3) 0.044(2) Uani 1 1 d DU . .
H49G_1 H 0.6047 0.0996 -0.4139 0.053 Uiso 1 1 calc R . .
H49H_1 H 0.6673 0.1479 -0.3802 0.053 Uiso 1 1 calc R . .
C494_1 C 0.6630(4) 0.0737(4) -0.3777(4) 0.056(3) Uani 1 1 d DU . .
H49I_1 H 0.6816 0.0585 -0.4052 0.084 Uiso 1 1 calc R . .
H49J_1 H 0.6314 0.0426 -0.3797 0.084 Uiso 1 1 calc R . .
H49K_1 H 0.6943 0.0911 -0.3460 0.084 Uiso 1 1 calc R . .
P1_1 P 0.76132(11) 0.07658(10) -0.16935(9) 0.0411(7) Uani 1 1 d DU . .
C51_1 C 0.8165(4) 0.1312(4) -0.1711(3) 0.051(2) Uani 1 1 d DU . .
C52_1 C 0.8748(4) 0.1530(4) -0.1389(4) 0.080(4) Uani 1 1 d DU . .
H52_1 H 0.8848 0.1386 -0.1165 0.096 Uiso 1 1 calc R . .
C53_1 C 0.9182(5) 0.1954(5) -0.1392(5) 0.100(4) Uani 1 1 d DU . .
H53_1 H 0.9577 0.2106 -0.1166 0.120 Uiso 1 1 calc R . .
C54_1 C 0.9045(6) 0.2153(6) -0.1718(5) 0.110(5) Uani 1 1 d DU . .
H54_1 H 0.9348 0.2431 -0.1732 0.132 Uiso 1 1 calc R . .
C55_1 C 0.8465(6) 0.1950(5) -0.2028(5) 0.110(5) Uani 1 1 d DU . .
H55_1 H 0.8369 0.2094 -0.2252 0.132 Uiso 1 1 calc R . .
C56_1 C 0.8018(5) 0.1538(4) -0.2020(4) 0.081(4) Uani 1 1 d DU . .
H56_1 H 0.7614 0.1413 -0.2226 0.097 Uiso 1 1 calc R . .
C61_1 C 0.6864(3) 0.0663(3) -0.2041(3) 0.034(2) Uani 1 1 d DU . .
C62_1 C 0.6728(4) 0.0460(4) -0.2550(3) 0.047(2) Uani 1 1 d DU . .
H62_1 H 0.7039 0.0392 -0.2716 0.056 Uiso 1 1 calc R . .
C63_1 C 0.6140(4) 0.0357(4) -0.2818(3) 0.054(3) Uani 1 1 d DU . .
H63_1 H 0.6047 0.0218 -0.3167 0.065 Uiso 1 1 calc R . .
C64_1 C 0.5695(4) 0.0456(4) -0.2575(3) 0.051(3) Uani 1 1 d DU . .
H64_1 H 0.5292 0.0387 -0.2758 0.061 Uiso 1 1 calc R . .
C65_1 C 0.5824(4) 0.0654(4) -0.2071(3) 0.056(3) Uani 1 1 d DU . .
H65_1 H 0.5511 0.0722 -0.1907 0.067 Uiso 1 1 calc R . .
C66_1 C 0.6405(4) 0.0753(3) -0.1803(3) 0.040(2) Uani 1 1 d DU . .
H66_1 H 0.6491 0.0884 -0.1455 0.048 Uiso 1 1 calc R . .
C71_1 C 0.7623(4) 0.0979(3) -0.1057(3) 0.039(2) Uani 1 1 d DU . .
C72_1 C 0.7691(4) 0.1544(4) -0.0730(3) 0.049(3) Uani 1 1 d DU . .
H72_1 H 0.7751 0.1824 -0.0838 0.059 Uiso 1 1 calc R . .
C73_1 C 0.7670(5) 0.1701(4) -0.0246(3) 0.063(3) Uani 1 1 d DU . .
H73_1 H 0.7715 0.2089 -0.0022 0.075 Uiso 1 1 calc R . .
C74_1 C 0.7587(4) 0.1300(5) -0.0087(4) 0.065(3) Uani 1 1 d DU . .
H74_1 H 0.7575 0.1411 0.0247 0.078 Uiso 1 1 calc R . .
C75_1 C 0.7522(4) 0.0740(4) -0.0408(3) 0.062(3) Uani 1 1 d DU . .
H75_1 H 0.7471 0.0463 -0.0297 0.074 Uiso 1 1 calc R . .
C76_1 C 0.7529(4) 0.0582(4) -0.0892(3) 0.052(3) Uani 1 1 d DU . .
H76_1 H 0.7468 0.0191 -0.1117 0.062 Uiso 1 1 calc R . .
C81_1 C 0.7796(4) 0.0099(3) -0.1945(3) 0.040(2) Uani 1 1 d DU . .
C82_1 C 0.7373(4) -0.0394(3) -0.2312(3) 0.041(2) Uani 1 1 d DU . .
H82_1 H 0.6989 -0.0382 -0.2461 0.049 Uiso 1 1 calc R . .
C83_1 C 0.7509(4) -0.0907(4) -0.2462(3) 0.053(3) Uani 1 1 d DU . .
H83_1 H 0.7219 -0.1246 -0.2721 0.063 Uiso 1 1 calc R . .
C84_1 C 0.8057(4) -0.0934(4) -0.2243(4) 0.056(3) Uani 1 1 d DU . .
H84_1 H 0.8141 -0.1291 -0.2346 0.067 Uiso 1 1 calc R . .
C85_1 C 0.8480(5) -0.0447(4) -0.1878(4) 0.079(4) Uani 1 1 d DU . .
H85_1 H 0.8866 -0.0459 -0.1731 0.095 Uiso 1 1 calc R . .
C86_1 C 0.8341(4) 0.0064(4) -0.1726(4) 0.066(3) Uani 1 1 d DU . .
H86_1 H 0.8629 0.0402 -0.1462 0.079 Uiso 1 1 calc R . .
Al1_2 Al 0.98079(13) 0.29013(12) 0.10015(10) 0.0405(8) Uani 1 1 d U . .
O1_2 O 0.9622(3) 0.3507(2) 0.1060(2) 0.0451(16) Uani 1 1 d DU . .
O2_2 O 1.0355(3) 0.2954(2) 0.1480(2) 0.0452(16) Uani 1 1 d DU . .
O3_2 O 0.9109(3) 0.2499(2) 0.0966(2) 0.0425(16) Uani 1 1 d DU . .
O4_2 O 1.0098(3) 0.2689(3) 0.0491(2) 0.0566(18) Uani 1 1 d DU . .
C11_2 C 0.9816(4) 0.4021(3) 0.1091(3) 0.043(2) Uani 1 1 d DU . .
C12_2 C 1.0343(4) 0.4416(3) 0.1464(3) 0.038(2) Uani 1 1 d DU . .
C13_2 C 1.0538(4) 0.4955(4) 0.1511(3) 0.051(3) Uani 1 1 d DU . .
H13_2 H 1.0906 0.5214 0.1755 0.061 Uiso 1 1 calc R . .
C14_2 C 1.0215(4) 0.5134(3) 0.1212(4) 0.057(3) Uani 1 1 d DU . .
C15_2 C 0.9697(4) 0.4738(4) 0.0851(4) 0.059(3) Uani 1 1 d DU . .
H15_2 H 0.9478 0.4845 0.0636 0.071 Uiso 1 1 calc R . .
C16_2 C 0.9476(4) 0.4190(4) 0.0785(3) 0.053(3) Uani 1 1 d DU . .
C17_2 C 1.0714(4) 0.4237(4) 0.1787(3) 0.043(2) Uani 1 1 d DU . .
H17A_2 H 1.1092 0.4551 0.1998 0.051 Uiso 1 1 calc R . .
H17B_2 H 1.0834 0.3902 0.1570 0.051 Uiso 1 1 calc R . .
C18_2 C 1.0449(5) 0.5735(4) 0.1274(4) 0.080(3) Uani 1 1 d DU . .
C19_2 C 0.8897(5) 0.3778(5) 0.0370(4) 0.127(5) Uani 1 1 d DU . .
C21_2 C 1.0638(4) 0.3169(3) 0.1963(3) 0.036(2) Uani 1 1 d DU . .
C22_2 C 1.0658(4) 0.3724(3) 0.2310(3) 0.036(2) Uani 1 1 d DU . .
C23_2 C 1.0910(4) 0.3927(4) 0.2813(3) 0.042(2) Uani 1 1 d DU . .
H23_2 H 1.0910 0.4299 0.3043 0.050 Uiso 1 1 calc R . .
C24_2 C 1.1164(4) 0.3602(3) 0.2990(3) 0.044(2) Uani 1 1 d DU . .
C25_2 C 1.1165(4) 0.3070(4) 0.2643(3) 0.045(2) Uani 1 1 d DU . .
H25_2 H 1.1344 0.2848 0.2759 0.054 Uiso 1 1 calc R . .
C26_2 C 1.0918(4) 0.2838(3) 0.2131(3) 0.041(2) Uani 1 1 d DU . .
C27_2 C 1.0382(4) 0.4082(4) 0.2125(3) 0.040(2) Uani 1 1 d DU . .
H27A_2 H 1.0390 0.4439 0.2415 0.048 Uiso 1 1 calc R . .
H27B_2 H 0.9950 0.3872 0.1939 0.048 Uiso 1 1 calc R . .
C28_2 C 1.1447(5) 0.3810(4) 0.3542(3) 0.074(3) Uani 1 1 d DU . .
C29_2 C 1.0917(4) 0.2223(3) 0.1777(3) 0.052(2) Uani 1 1 d DU . .
C31_2 C 0.8812(4) 0.2031(3) 0.0982(3) 0.034(2) Uani 1 1 d DU . .
C32_2 C 0.8904(4) 0.1505(3) 0.0687(3) 0.040(2) Uani 1 1 d DU . .
C33_2 C 0.8584(4) 0.1018(3) 0.0682(3) 0.043(2) Uani 1 1 d DU . .
H33_2 H 0.8649 0.0663 0.0479 0.051 Uiso 1 1 calc R . .
C34_2 C 0.8174(4) 0.1029(3) 0.0962(3) 0.043(2) Uani 1 1 d DU . .
C35_2 C 0.8091(4) 0.1555(3) 0.1252(3) 0.040(2) Uani 1 1 d DU . .
H35_2 H 0.7807 0.1569 0.1444 0.048 Uiso 1 1 calc R . .
C36_2 C 0.8398(4) 0.2062(3) 0.1276(3) 0.040(2) Uani 1 1 d DU . .
C37_2 C 0.9381(4) 0.1488(4) 0.0402(3) 0.044(2) Uani 1 1 d DU . .
H37A_2 H 0.9444 0.1104 0.0270 0.052 Uiso 1 1 calc R . .
H37B_2 H 0.9772 0.1767 0.0638 0.052 Uiso 1 1 calc R . .
C38_2 C 0.7839(4) 0.0495(3) 0.0971(3) 0.057(3) Uani 1 1 d DU . .
C39_2 C 0.8319(4) 0.2639(3) 0.1629(3) 0.055(2) Uani 1 1 d DU . .
C41_2 C 1.0222(4) 0.2298(4) 0.0099(3) 0.051(3) Uani 1 1 d DU . .
C42_2 C 0.9798(4) 0.1755(4) -0.0186(3) 0.047(2) Uani 1 1 d DU . .
C43_2 C 0.9925(4) 0.1335(4) -0.0582(3) 0.055(3) Uani 1 1 d DU . .
H43_2 H 0.9638 0.0967 -0.0762 0.066 Uiso 1 1 calc R . .
C44_2 C 1.0454(4) 0.1433(4) -0.0724(3) 0.063(3) Uani 1 1 d DU . .
C45_2 C 1.0855(5) 0.1979(4) -0.0445(4) 0.073(3) Uani 1 1 d DU . .
H45_2 H 1.1221 0.2058 -0.0536 0.087 Uiso 1 1 calc R . .
C46_2 C 1.0758(4) 0.2421(4) -0.0041(3) 0.061(3) Uani 1 1 d DU . .
C47_2 C 0.9231(4) 0.1617(4) -0.0031(3) 0.048(3) Uani 1 1 d DU . .
H47A_2 H 0.8922 0.1282 -0.0315 0.058 Uiso 1 1 calc R . .
H47B_2 H 0.9058 0.1945 0.0072 0.058 Uiso 1 1 calc R . .
C48_2 C 1.0602(5) 0.0952(4) -0.1146(4) 0.093(4) Uani 1 1 d DU . .
C49_2 C 1.1237(4) 0.3011(4) 0.0251(4) 0.085(3) Uani 1 1 d DU . .
C181_2 C 1.0058(5) 0.5836(5) 0.0902(4) 0.086(4) Uani 1 1 d DU . .
H18A_2 H 0.9644 0.5796 0.0944 0.129 Uiso 1 1 calc R . .
H18B_2 H 1.0042 0.5556 0.0565 0.129 Uiso 1 1 calc R . .
H18C_2 H 1.0233 0.6222 0.0954 0.129 Uiso 1 1 calc R . .
C182_2 C 1.0503(7) 0.6198(4) 0.1816(4) 0.126(5) Uani 1 1 d DU . .
H18D_2 H 1.0098 0.6164 0.1875 0.189 Uiso 1 1 calc R . .
H18E_2 H 1.0671 0.6579 0.1855 0.189 Uiso 1 1 calc R . .
H18F_2 H 1.0774 0.6139 0.2055 0.189 Uiso 1 1 calc R . .
C183_2 C 1.1085(5) 0.5834(6) 0.1234(6) 0.140(6) Uani 1 1 d DU . .
H18G_2 H 1.1356 0.5846 0.1522 0.168 Uiso 1 1 calc R . .
H18H_2 H 1.1222 0.6207 0.1244 0.168 Uiso 1 1 calc R . .
C184_2 C 1.1136(7) 0.5374(7) 0.0764(6) 0.161(7) Uani 1 1 d DU . .
H18I_2 H 1.1559 0.5452 0.0745 0.241 Uiso 1 1 calc R . .
H18J_2 H 1.0869 0.5362 0.0479 0.241 Uiso 1 1 calc R . .
H18K_2 H 1.1012 0.5005 0.0759 0.241 Uiso 1 1 calc R . .
C191_2 C 0.8595(6) 0.4080(6) 0.0114(6) 0.166(8) Uani 1 1 d DU . .
H19A_2 H 0.8226 0.3807 -0.0147 0.249 Uiso 1 1 calc R . .
H19B_2 H 0.8882 0.4226 -0.0034 0.249 Uiso 1 1 calc R . .
H19C_2 H 0.8487 0.4398 0.0360 0.249 Uiso 1 1 calc R . .
C192_2 C 0.8387(6) 0.3540(7) 0.0571(6) 0.201(8) Uani 1 1 d DU . .
H19D_2 H 0.8029 0.3277 0.0292 0.301 Uiso 1 1 calc R . .
H19E_2 H 0.8270 0.3858 0.0809 0.301 Uiso 1 1 calc R . .
H19F_2 H 0.8545 0.3337 0.0736 0.301 Uiso 1 1 calc R . .
C193_2 C 0.9054(9) 0.3280(6) -0.0018(5) 0.222(9) Uani 1 1 d DU . .
H19G_2 H 0.9413 0.3227 0.0159 0.266 Uiso 1 1 calc R . .
H19H_2 H 0.8710 0.2936 -0.0130 0.266 Uiso 1 1 calc R . .
C194_2 C 0.9183(19) 0.3271(16) -0.0445(11) 0.48(3) Uani 1 1 d DU . .
H19I_2 H 0.9243 0.2902 -0.0653 0.714 Uiso 1 1 calc R . .
H19J_2 H 0.9555 0.3577 -0.0352 0.714 Uiso 1 1 calc R . .
H19K_2 H 0.8841 0.3328 -0.0631 0.714 Uiso 1 1 calc R . .
C281_2 C 1.1442(7) 0.4401(5) 0.3871(4) 0.127(6) Uani 1 1 d DU . .
H28A_2 H 1.1622 0.4656 0.3750 0.190 Uiso 1 1 calc R . .
H28B_2 H 1.1680 0.4528 0.4210 0.190 Uiso 1 1 calc R . .
H28C_2 H 1.1020 0.4408 0.3870 0.190 Uiso 1 1 calc R . .
C282_2 C 1.2116(6) 0.3818(8) 0.3618(5) 0.195(8) Uani 1 1 d DU . .
H28D_2 H 1.2332 0.4077 0.3515 0.292 Uiso 1 1 calc R . .
H28E_2 H 1.2144 0.3432 0.3418 0.292 Uiso 1 1 calc R . .
H28F_2 H 1.2302 0.3949 0.3970 0.292 Uiso 1 1 calc R . .
C283_2 C 1.1223(9) 0.3402(7) 0.3710(6) 0.219(10) Uani 1 1 d DU . .
H28G_2 H 1.1418 0.3574 0.4071 0.262 Uiso 1 1 calc R . .
H28H_2 H 1.1358 0.3058 0.3539 0.262 Uiso 1 1 calc R . .
C284_2 C 1.0552(9) 0.3218(10) 0.3626(7) 0.251(13) Uani 1 1 d DU . .
H28I_2 H 1.0450 0.2955 0.3760 0.377 Uiso 1 1 calc R . .
H28J_2 H 1.0352 0.3025 0.3268 0.377 Uiso 1 1 calc R . .
H28K_2 H 1.0410 0.3553 0.3794 0.377 Uiso 1 1 calc R . .
C291_2 C 1.1361(5) 0.2017(5) 0.2042(4) 0.076(3) Uani 1 1 d DU . .
H29A_2 H 1.1353 0.1629 0.1811 0.114 Uiso 1 1 calc R . .
H29B_2 H 1.1235 0.2020 0.2330 0.114 Uiso 1 1 calc R . .
H29C_2 H 1.1775 0.2273 0.2152 0.114 Uiso 1 1 calc R . .
C292_2 C 1.1131(5) 0.2191(4) 0.1319(3) 0.063(3) Uani 1 1 d DU . .
H29D_2 H 1.1126 0.1798 0.1102 0.095 Uiso 1 1 calc R . .
H29E_2 H 1.1547 0.2444 0.1429 0.095 Uiso 1 1 calc R . .
H29F_2 H 1.0857 0.2311 0.1134 0.095 Uiso 1 1 calc R . .
C293_2 C 1.0266(4) 0.1831(3) 0.1627(4) 0.061(3) Uani 1 1 d DU . .
H29G_2 H 1.0139 0.1890 0.1932 0.073 Uiso 1 1 calc R . .
H29H_2 H 0.9983 0.1943 0.1435 0.073 Uiso 1 1 calc R . .
C294_2 C 1.0208(7) 0.1214(4) 0.1325(6) 0.140(6) Uani 1 1 d DU . .
H29I_2 H 0.9785 0.0989 0.1242 0.210 Uiso 1 1 calc R . .
H29J_2 H 1.0479 0.1097 0.1515 0.210 Uiso 1 1 calc R . .
H29K_2 H 1.0323 0.1150 0.1018 0.210 Uiso 1 1 calc R . .
C381_2 C 0.7188(6) 0.0476(6) 0.0981(9) 0.255(12) Uani 1 1 d DU . .
H38A_2 H 0.6964 0.0455 0.0675 0.383 Uiso 1 1 calc R . .
H38B_2 H 0.7180 0.0821 0.1268 0.383 Uiso 1 1 calc R . .
H38C_2 H 0.6997 0.0139 0.1007 0.383 Uiso 1 1 calc R . .
C382_2 C 0.7797(8) -0.0041(4) 0.0524(5) 0.189(9) Uani 1 1 d DU . .
H38D_2 H 0.7646 -0.0011 0.0224 0.283 Uiso 1 1 calc R . .
H38E_2 H 0.7515 -0.0363 0.0518 0.283 Uiso 1 1 calc R . .
H38F_2 H 0.8202 -0.0102 0.0533 0.283 Uiso 1 1 calc R . .
C383_2 C 0.8118(9) 0.0455(8) 0.1397(6) 0.289(13) Uani 1 1 d DU . .
H38G_2 H 0.7785 0.0432 0.1558 0.346 Uiso 1 1 calc R . .
H38H_2 H 0.8172 0.0067 0.1251 0.346 Uiso 1 1 calc R . .
C384_2 C 0.8638(6) 0.0779(6) 0.1800(4) 0.110(5) Uani 1 1 d DU . .
H38I_2 H 0.8591 0.0699 0.2074 0.164 Uiso 1 1 calc R . .
H38J_2 H 0.8691 0.1186 0.1910 0.164 Uiso 1 1 calc R . .
H38K_2 H 0.8998 0.0679 0.1698 0.164 Uiso 1 1 calc R . .
C391_2 C 0.8058(6) 0.2903(5) 0.1315(4) 0.104(4) Uani 1 1 d DU . .
H39A_2 H 0.8007 0.3272 0.1536 0.156 Uiso 1 1 calc R . .
H39B_2 H 0.7662 0.2645 0.1086 0.156 Uiso 1 1 calc R . .
H39C_2 H 0.8341 0.2959 0.1126 0.156 Uiso 1 1 calc R . .
C392_2 C 0.7850(4) 0.2568(4) 0.1919(4) 0.063(3) Uani 1 1 d DU . .
H39D_2 H 0.7812 0.2943 0.2139 0.095 Uiso 1 1 calc R . .
H39E_2 H 0.7990 0.2392 0.2118 0.095 Uiso 1 1 calc R . .
H39F_2 H 0.7453 0.2323 0.1684 0.095 Uiso 1 1 calc R . .
C393_2 C 0.8929(5) 0.3041(4) 0.2007(4) 0.077(3) Uani 1 1 d DU . .
H39G_2 H 0.9217 0.3113 0.1822 0.092 Uiso 1 1 calc R . .
H39H_2 H 0.8862 0.3411 0.2218 0.092 Uiso 1 1 calc R . .
C394_2 C 0.9220(5) 0.2843(5) 0.2333(4) 0.098(4) Uani 1 1 d DU . .
H39I_2 H 0.9602 0.3133 0.2560 0.147 Uiso 1 1 calc R . .
H39J_2 H 0.9308 0.2486 0.2130 0.147 Uiso 1 1 calc R . .
H39K_2 H 0.8945 0.2777 0.2525 0.147 Uiso 1 1 calc R . .
C481_2 C 1.0369(8) 0.0375(5) -0.1154(7) 0.197(9) Uani 1 1 d DU . .
H48A_2 H 0.9932 0.0296 -0.1178 0.295 Uiso 1 1 calc R . .
H48B_2 H 1.0590 0.0392 -0.0849 0.295 Uiso 1 1 calc R . .
H48C_2 H 1.0438 0.0070 -0.1442 0.295 Uiso 1 1 calc R . .
C482_2 C 1.1271(5) 0.1054(6) -0.1105(6) 0.137(6) Uani 1 1 d DU . .
H48D_2 H 1.1487 0.1118 -0.0778 0.205 Uiso 1 1 calc R . .
H48E_2 H 1.1423 0.1391 -0.1143 0.205 Uiso 1 1 calc R . .
H48F_2 H 1.1340 0.0721 -0.1366 0.205 Uiso 1 1 calc R . .
C483_2 C 1.0241(7) 0.0845(7) -0.1638(5) 0.160(7) Uani 1 1 d DU . .
H48G_2 H 0.9802 0.0754 -0.1652 0.192 Uiso 1 1 calc R . .
H48H_2 H 1.0307 0.0507 -0.1903 0.192 Uiso 1 1 calc R . .
C484_2 C 1.0405(12) 0.1347(9) -0.1740(8) 0.263(14) Uani 1 1 d DU . .
H48I_2 H 1.0151 0.1251 -0.2066 0.394 Uiso 1 1 calc R . .
H48J_2 H 1.0836 0.1432 -0.1739 0.394 Uiso 1 1 calc R . .
H48K_2 H 1.0335 0.1683 -0.1482 0.394 Uiso 1 1 calc R . .
C491_2 C 1.1500(5) 0.3139(5) 0.0788(4) 0.099(4) Uani 1 1 d DU . .
H49A_2 H 1.1803 0.3515 0.0970 0.149 Uiso 1 1 calc R . .
H49B_2 H 1.1695 0.2847 0.0785 0.149 Uiso 1 1 calc R . .
H49C_2 H 1.1170 0.3136 0.0950 0.149 Uiso 1 1 calc R . .
C492_2 C 1.1792(5) 0.3039(6) 0.0027(5) 0.136(6) Uani 1 1 d DU . .
H49D_2 H 1.2086 0.3419 0.0225 0.204 Uiso 1 1 calc R . .
H49E_2 H 1.1651 0.2963 -0.0317 0.204 Uiso 1 1 calc R . .
H49F_2 H 1.1989 0.2751 0.0033 0.204 Uiso 1 1 calc R . .
C493_2 C 1.0963(6) 0.3487(5) 0.0263(5) 0.108(4) Uani 1 1 d DU . .
H49G_2 H 1.0595 0.3459 0.0385 0.129 Uiso 1 1 calc R . .
H49H_2 H 1.1262 0.3860 0.0503 0.129 Uiso 1 1 calc R . .
C494_2 C 1.0798(9) 0.3476(9) -0.0212(6) 0.209(10) Uani 1 1 d DU . .
H49I_2 H 1.0630 0.3794 -0.0173 0.314 Uiso 1 1 calc R . .
H49J_2 H 1.0491 0.3114 -0.0451 0.314 Uiso 1 1 calc R . .
H49K_2 H 1.1161 0.3512 -0.0334 0.314 Uiso 1 1 calc R . .
P1_2 P 0.71437(12) 0.46452(10) 0.20986(9) 0.0444(7) Uani 1 1 d DU . .
C51_2 C 0.7092(4) 0.4476(3) 0.2593(3) 0.042(2) Uani 1 1 d DU . .
C52_2 C 0.7124(5) 0.4899(4) 0.3062(3) 0.056(3) Uani 1 1 d DU . .
H52_2 H 0.7182 0.5284 0.3128 0.068 Uiso 1 1 calc R . .
C53_2 C 0.7071(5) 0.4752(4) 0.3431(3) 0.061(3) Uani 1 1 d DU . .
H53_2 H 0.7098 0.5043 0.3753 0.073 Uiso 1 1 calc R . .
C54_2 C 0.6979(4) 0.4203(4) 0.3348(4) 0.055(3) Uani 1 1 d DU . .
H54_2 H 0.6937 0.4110 0.3606 0.066 Uiso 1 1 calc R . .
C55_2 C 0.6949(5) 0.3788(4) 0.2883(4) 0.064(3) Uani 1 1 d DU . .
H55_2 H 0.6889 0.3405 0.2821 0.076 Uiso 1 1 calc R . .
C56_2 C 0.7005(4) 0.3915(4) 0.2506(3) 0.050(3) Uani 1 1 d DU . .
H56_2 H 0.6984 0.3622 0.2187 0.060 Uiso 1 1 calc R . .
C61_2 C 0.6943(4) 0.5292(3) 0.2236(3) 0.045(2) Uani 1 1 d DU . .
C62_2 C 0.6343(4) 0.5283(4) 0.2082(4) 0.064(3) Uani 1 1 d DU . .
H62_2 H 0.6042 0.4929 0.1864 0.077 Uiso 1 1 calc R . .
C63_2 C 0.6181(5) 0.5784(4) 0.2246(5) 0.086(4) Uani 1 1 d DU . .
H63_2 H 0.5768 0.5776 0.2150 0.103 Uiso 1 1 calc R . .
C64_2 C 0.6622(5) 0.6296(4) 0.2548(4) 0.069(3) Uani 1 1 d DU . .
H64_2 H 0.6510 0.6641 0.2657 0.083 Uiso 1 1 calc R . .
C65_2 C 0.7220(5) 0.6316(4) 0.2695(4) 0.070(3) Uani 1 1 d DU . .
H65_2 H 0.7521 0.6672 0.2905 0.085 Uiso 1 1 calc R . .
C66_2 C 0.7378(4) 0.5813(3) 0.2533(3) 0.057(3) Uani 1 1 d DU . .
H66_2 H 0.7793 0.5825 0.2628 0.069 Uiso 1 1 calc R . .
C71_2 C 0.7907(4) 0.4752(4) 0.2039(3) 0.051(2) Uani 1 1 d DU . .
C72_2 C 0.8082(4) 0.4992(4) 0.1750(4) 0.063(3) Uani 1 1 d DU . .
H72_2 H 0.7797 0.5108 0.1586 0.075 Uiso 1 1 calc R . .
C73_2 C 0.8662(5) 0.5064(4) 0.1697(4) 0.071(3) Uani 1 1 d DU . .
H73_2 H 0.8778 0.5225 0.1495 0.086 Uiso 1 1 calc R . .
C74_2 C 0.9079(5) 0.4904(4) 0.1939(4) 0.068(3) Uani 1 1 d DU . .
H74_2 H 0.9482 0.4957 0.1903 0.082 Uiso 1 1 calc R . .
C75_2 C 0.8917(4) 0.4670(4) 0.2228(4) 0.065(3) Uani 1 1 d DU . .
H75_2 H 0.9208 0.4565 0.2399 0.078 Uiso 1 1 calc R . .
C76_2 C 0.8322(4) 0.4587(4) 0.2272(3) 0.052(3) Uani 1 1 d DU . .
H76_2 H 0.8204 0.4415 0.2466 0.062 Uiso 1 1 calc R . .
C81_2 C 0.6626(4) 0.4067(4) 0.1542(3) 0.053(3) Uani 1 1 d DU . .
C82_2 C 0.6052(4) 0.3809(4) 0.1546(3) 0.055(3) Uani 1 1 d DU . .
H82_2 H 0.5945 0.3933 0.1852 0.067 Uiso 1 1 calc R . .
C83_2 C 0.5631(5) 0.3375(4) 0.1115(4) 0.079(3) Uani 1 1 d DU . .
H83_2 H 0.5235 0.3209 0.1122 0.095 Uiso 1 1 calc R . .
C84_2 C 0.5796(7) 0.3191(7) 0.0681(4) 0.155(8) Uani 1 1 d DU . .
H84_2 H 0.5510 0.2898 0.0381 0.186 Uiso 1 1 calc R . .
C85_2 C 0.6371(7) 0.3427(8) 0.0673(4) 0.189(10) Uani 1 1 d DU . .
H85_2 H 0.6481 0.3292 0.0368 0.227 Uiso 1 1 calc R . .
C86_2 C 0.6791(6) 0.3857(6) 0.1103(4) 0.121(6) Uani 1 1 d DU . .
H86_2 H 0.7192 0.4008 0.1097 0.145 Uiso 1 1 calc R . .
Al1_3 Al 0.47704(12) 0.24301(11) 0.26016(10) 0.0353(7) Uani 1 1 d U . .
O1_3 O 0.4397(3) 0.2642(2) 0.2215(2) 0.0419(16) Uani 1 1 d DU . .
O2_3 O 0.5445(3) 0.2888(2) 0.30535(19) 0.0410(16) Uani 1 1 d DU . .
O3_3 O 0.4240(3) 0.2285(2) 0.2893(2) 0.0418(16) Uani 1 1 d DU . .
O4_3 O 0.5035(2) 0.1884(2) 0.2224(2) 0.0373(15) Uani 1 1 d DU . .
C11_3 C 0.4311(4) 0.2969(3) 0.1998(3) 0.039(2) Uani 1 1 d DU . .
C12_3 C 0.4730(4) 0.3508(3) 0.2189(3) 0.037(2) Uani 1 1 d DU . .
C13_3 C 0.4632(4) 0.3847(4) 0.1973(3) 0.056(3) Uani 1 1 d DU . .
H13_3 H 0.4909 0.4217 0.2110 0.067 Uiso 1 1 calc R . .
C14_3 C 0.4144(5) 0.3672(4) 0.1563(4) 0.076(4) Uani 1 1 d DU . .
C15_3 C 0.3746(4) 0.3136(4) 0.1386(4) 0.062(3) Uani 1 1 d DU . .
H15_3 H 0.3406 0.3010 0.1109 0.075 Uiso 1 1 calc R . .
C16_3 C 0.3804(4) 0.2767(3) 0.1580(3) 0.047(2) Uani 1 1 d DU . .
C17_3 C 0.5262(3) 0.3715(3) 0.2636(3) 0.034(2) Uani 1 1 d DU . .
H17A_3 H 0.5546 0.4069 0.2685 0.041 Uiso 1 1 calc R . .
H17B_3 H 0.5484 0.3424 0.2571 0.041 Uiso 1 1 calc R . .
C18_3 C 0.4091(6) 0.4011(5) 0.1267(4) 0.141(6) Uani 1 1 d DU . .
C19_3 C 0.3344(4) 0.2174(3) 0.1355(3) 0.054(2) Uani 1 1 d DU . .
C21_3 C 0.5698(4) 0.3379(3) 0.3481(3) 0.037(2) Uani 1 1 d DU . .
C22_3 C 0.5540(4) 0.3872(3) 0.3528(3) 0.037(2) Uani 1 1 d DU . .
C23_3 C 0.5779(4) 0.4372(3) 0.3970(3) 0.051(3) Uani 1 1 d DU . .
H23_3 H 0.5650 0.4696 0.4004 0.062 Uiso 1 1 calc R . .
C24_3 C 0.6203(4) 0.4421(3) 0.4372(3) 0.057(3) Uani 1 1 d DU . .
C25_3 C 0.6358(4) 0.3934(3) 0.4302(3) 0.054(3) Uani 1 1 d DU . .
H25_3 H 0.6651 0.3959 0.4568 0.065 Uiso 1 1 calc R . .
C26_3 C 0.6123(4) 0.3408(3) 0.3876(3) 0.046(2) Uani 1 1 d DU . .
C27_3 C 0.5062(4) 0.3837(4) 0.3111(3) 0.041(2) Uani 1 1 d DU . .
H27A_3 H 0.4957 0.4202 0.3231 0.050 Uiso 1 1 calc R . .
H27B_3 H 0.4689 0.3532 0.3030 0.050 Uiso 1 1 calc R . .
C28_3 C 0.6483(5) 0.4990(4) 0.4854(3) 0.092(4) Uani 1 1 d DU . .
C29_3 C 0.6310(4) 0.2881(4) 0.3844(3) 0.064(3) Uani 1 1 d DU . .
C31_3 C 0.4033(4) 0.2039(3) 0.3157(3) 0.036(2) Uani 1 1 d DU . .
C32_3 C 0.4119(4) 0.1511(3) 0.3081(3) 0.029(2) Uani 1 1 d DU . .
C33_3 C 0.3931(4) 0.1281(3) 0.3372(3) 0.033(2) Uani 1 1 d DU . .
H33_3 H 0.4010 0.0933 0.3326 0.040 Uiso 1 1 calc R . .
C34_3 C 0.3629(4) 0.1535(3) 0.3730(3) 0.038(2) Uani 1 1 d DU . .
C35_3 C 0.3539(4) 0.2045(3) 0.3783(3) 0.043(2) Uani 1 1 d DU . .
H35_3 H 0.3338 0.2230 0.4025 0.051 Uiso 1 1 calc R . .
C36_3 C 0.3720(4) 0.2311(3) 0.3507(3) 0.039(2) Uani 1 1 d DU . .
C37_3 C 0.4428(4) 0.1209(3) 0.2691(3) 0.036(2) Uani 1 1 d DU . .
H37A_3 H 0.4483 0.0865 0.2710 0.043 Uiso 1 1 calc R . .
H37B_3 H 0.4839 0.1465 0.2768 0.043 Uiso 1 1 calc R . .
C38_3 C 0.3421(4) 0.1253(4) 0.4033(3) 0.051(2) Uani 1 1 d DU . .
C39_3 C 0.3595(4) 0.2883(3) 0.3600(3) 0.060(3) Uani 1 1 d DU . .
C41_3 C 0.4923(4) 0.1361(3) 0.1845(3) 0.033(2) Uani 1 1 d DU . .
C42_3 C 0.4455(4) 0.0909(3) 0.1793(3) 0.034(2) Uani 1 1 d DU . .
C43_3 C 0.4361(4) 0.0363(3) 0.1415(3) 0.035(2) Uani 1 1 d DU . .
H43_3 H 0.4045 0.0061 0.1385 0.042 Uiso 1 1 calc R . .
C44_3 C 0.4711(4) 0.0237(3) 0.1074(3) 0.037(2) Uani 1 1 d DU . .
C45_3 C 0.5156(4) 0.0692(3) 0.1124(3) 0.043(2) Uani 1 1 d DU . .
H45_3 H 0.5396 0.0616 0.0894 0.052 Uiso 1 1 calc R . .
C46_3 C 0.5276(4) 0.1257(3) 0.1494(3) 0.037(2) Uani 1 1 d DU . .
C47_3 C 0.4074(4) 0.1029(3) 0.2154(3) 0.036(2) Uani 1 1 d DU . .
H47A_3 H 0.3732 0.0682 0.2036 0.044 Uiso 1 1 calc R . .
H47B_3 H 0.3898 0.1336 0.2159 0.044 Uiso 1 1 calc R . .
C48_3 C 0.4548(4) -0.0368(3) 0.0630(3) 0.069(3) Uani 1 1 d DU . .
C49_3 C 0.5739(4) 0.1759(3) 0.1509(3) 0.047(2) Uani 1 1 d DU . .
C181_3 C 0.3966(9) 0.3636(6) 0.0680(5) 0.205(8) Uani 1 1 d DU . .
H18A_3 H 0.3610 0.3304 0.0554 0.307 Uiso 1 1 calc R . .
H18B_3 H 0.4324 0.3508 0.0606 0.307 Uiso 1 1 calc R . .
H18C_3 H 0.3887 0.3867 0.0518 0.307 Uiso 1 1 calc R . .
C182_3 C 0.4617(7) 0.4496(6) 0.1415(7) 0.206(9) Uani 1 1 d DU . .
H18D_3 H 0.4967 0.4359 0.1330 0.308 Uiso 1 1 calc R . .
H18E_3 H 0.4719 0.4746 0.1775 0.308 Uiso 1 1 calc R . .
H18F_3 H 0.4521 0.4711 0.1242 0.308 Uiso 1 1 calc R . .
C183_3 C 0.3505(8) 0.4148(10) 0.1326(8) 0.247(10) Uani 1 1 d DU . .
H18G_3 H 0.3179 0.3811 0.1261 0.296 Uiso 1 1 calc R . .
H18H_3 H 0.3364 0.4309 0.1110 0.296 Uiso 1 1 calc R . .
C184_3 C 0.3716(13) 0.4597(11) 0.1878(8) 0.301(16) Uani 1 1 d DU . .
H18I_3 H 0.3373 0.4738 0.1979 0.451 Uiso 1 1 calc R . .
H18J_3 H 0.4048 0.4916 0.1929 0.451 Uiso 1 1 calc R . .
H18K_3 H 0.3860 0.4425 0.2078 0.451 Uiso 1 1 calc R . .
C191_3 C 0.3045(4) 0.2133(4) 0.1753(3) 0.073(3) Uani 1 1 d DU . .
H19A_3 H 0.2751 0.1755 0.1610 0.110 Uiso 1 1 calc R . .
H19B_3 H 0.2833 0.2427 0.1867 0.110 Uiso 1 1 calc R . .
H19C_3 H 0.3360 0.2189 0.2035 0.110 Uiso 1 1 calc R . .
C192_3 C 0.2817(4) 0.2071(4) 0.0920(3) 0.070(3) Uani 1 1 d DU . .
H19D_3 H 0.2532 0.1692 0.0788 0.105 Uiso 1 1 calc R . .
H19E_3 H 0.2985 0.2096 0.0657 0.105 Uiso 1 1 calc R . .
H19F_3 H 0.2602 0.2362 0.1042 0.105 Uiso 1 1 calc R . .
C193_3 C 0.3673(4) 0.1712(4) 0.1157(4) 0.073(3) Uani 1 1 d DU . .
H19G_3 H 0.3866 0.1767 0.0912 0.087 Uiso 1 1 calc R . .
H19H_3 H 0.4006 0.1781 0.1438 0.087 Uiso 1 1 calc R . .
C194_3 C 0.3306(7) 0.1104(4) 0.0920(6) 0.152(7) Uani 1 1 d DU . .
H19I_3 H 0.3570 0.0858 0.0808 0.229 Uiso 1 1 calc R . .
H19J_3 H 0.2979 0.1021 0.0634 0.229 Uiso 1 1 calc R . .
H19K_3 H 0.3128 0.1033 0.1162 0.229 Uiso 1 1 calc R . .
C281_3 C 0.6167(11) 0.5432(6) 0.4860(6) 0.327(15) Uani 1 1 d DU . .
H28A_3 H 0.6185 0.5484 0.4568 0.490 Uiso 1 1 calc R . .
H28B_3 H 0.6371 0.5796 0.5162 0.490 Uiso 1 1 calc R . .
H28C_3 H 0.5739 0.5303 0.4853 0.490 Uiso 1 1 calc R . .
C282_3 C 0.7131(6) 0.5225(7) 0.4875(4) 0.205(9) Uani 1 1 d DU . .
H28D_3 H 0.7142 0.5281 0.4584 0.308 Uiso 1 1 calc R . .
H28E_3 H 0.7362 0.4957 0.4876 0.308 Uiso 1 1 calc R . .
H28F_3 H 0.7315 0.5592 0.5178 0.308 Uiso 1 1 calc R . .
C283_3 C 0.6463(7) 0.4914(5) 0.5296(4) 0.165(7) Uani 1 1 d DU . .
H28G_3 H 0.6662 0.5287 0.5598 0.198 Uiso 1 1 calc R . .
H28H_3 H 0.6704 0.4650 0.5303 0.198 Uiso 1 1 calc R . .
C284_3 C 0.5823(8) 0.4681(9) 0.5318(6) 0.267(15) Uani 1 1 d DU . .
H28I_3 H 0.5847 0.4637 0.5617 0.400 Uiso 1 1 calc R . .
H28J_3 H 0.5623 0.4310 0.5022 0.400 Uiso 1 1 calc R . .
H28K_3 H 0.5585 0.4948 0.5327 0.400 Uiso 1 1 calc R . .
C291_3 C 0.6600(6) 0.2645(5) 0.3409(4) 0.106(4) Uani 1 1 d DU . .
H29A_3 H 0.6713 0.2307 0.3388 0.159 Uiso 1 1 calc R . .
H29B_3 H 0.6965 0.2938 0.3464 0.159 Uiso 1 1 calc R . .
H29C_3 H 0.6305 0.2541 0.3097 0.159 Uiso 1 1 calc R . .
C292_3 C 0.6802(5) 0.3030(5) 0.4323(4) 0.094(4) Uani 1 1 d DU . .
H29D_3 H 0.6911 0.2685 0.4288 0.142 Uiso 1 1 calc R . .
H29E_3 H 0.6639 0.3181 0.4612 0.142 Uiso 1 1 calc R . .
H29F_3 H 0.7166 0.3318 0.4369 0.142 Uiso 1 1 calc R . .
C293_3 C 0.5758(5) 0.2423(4) 0.3777(4) 0.094(4) Uani 1 1 d DU . .
H29G_3 H 0.5442 0.2328 0.3476 0.112 Uiso 1 1 calc R . .
H29H_3 H 0.5882 0.2074 0.3719 0.112 Uiso 1 1 calc R . .
C294_3 C 0.5490(7) 0.2578(8) 0.4193(6) 0.178(8) Uani 1 1 d DU . .
H29I_3 H 0.5138 0.2262 0.4118 0.267 Uiso 1 1 calc R . .
H29J_3 H 0.5356 0.2918 0.4249 0.267 Uiso 1 1 calc R . .
H29K_3 H 0.5793 0.2660 0.4492 0.267 Uiso 1 1 calc R . .
C381_3 C 0.3050(5) 0.0627(4) 0.3695(4) 0.095(4) Uani 1 1 d DU . .
H38A_3 H 0.2928 0.0454 0.3898 0.142 Uiso 1 1 calc R . .
H38B_3 H 0.3299 0.0420 0.3497 0.142 Uiso 1 1 calc R . .
H38C_3 H 0.2685 0.0607 0.3472 0.142 Uiso 1 1 calc R . .
C382_3 C 0.3034(5) 0.1544(5) 0.4351(4) 0.089(4) Uani 1 1 d DU . .
H38D_3 H 0.2921 0.1349 0.4541 0.133 Uiso 1 1 calc R . .
H38E_3 H 0.2663 0.1530 0.4138 0.133 Uiso 1 1 calc R . .
H38F_3 H 0.3264 0.1943 0.4581 0.133 Uiso 1 1 calc R . .
C383_3 C 0.3962(5) 0.1233(5) 0.4353(4) 0.093(4) Uani 1 1 d DU . .
H38G_3 H 0.4190 0.1009 0.4135 0.112 Uiso 1 1 calc R . .
H38H_3 H 0.3815 0.1028 0.4530 0.112 Uiso 1 1 calc R . .
C384_3 C 0.4401(6) 0.1811(5) 0.4735(4) 0.111(5) Uani 1 1 d DU . .
H38I_3 H 0.4743 0.1756 0.4923 0.167 Uiso 1 1 calc R . .
H38J_3 H 0.4187 0.2031 0.4964 0.167 Uiso 1 1 calc R . .
H38K_3 H 0.4556 0.2018 0.4565 0.167 Uiso 1 1 calc R . .
C391_3 C 0.3249(6) 0.2833(5) 0.3105(4) 0.116(5) Uani 1 1 d DU . .
H39A_3 H 0.2863 0.2528 0.2963 0.173 Uiso 1 1 calc R . .
H39B_3 H 0.3500 0.2745 0.2870 0.173 Uiso 1 1 calc R . .
H39C_3 H 0.3164 0.3196 0.3168 0.173 Uiso 1 1 calc R . .
C392_3 C 0.3171(5) 0.3041(4) 0.3955(4) 0.080(4) Uani 1 1 d DU . .
H39D_3 H 0.2781 0.2741 0.3806 0.119 Uiso 1 1 calc R . .
H39E_3 H 0.3099 0.3404 0.4007 0.119 Uiso 1 1 calc R . .
H39F_3 H 0.3369 0.3077 0.4276 0.119 Uiso 1 1 calc R . .
C393_3 C 0.4193(5) 0.3357(4) 0.3843(4) 0.081(3) Uani 1 1 d DU . .
H39G_3 H 0.4456 0.3273 0.3613 0.097 Uiso 1 1 calc R . .
H39H_3 H 0.4106 0.3719 0.3892 0.097 Uiso 1 1 calc R . .
C394_3 C 0.4525(8) 0.3439(7) 0.4314(6) 0.178(8) Uani 1 1 d DU . .
H39I_3 H 0.4906 0.3747 0.4442 0.267 Uiso 1 1 calc R . .
H39J_3 H 0.4619 0.3085 0.4270 0.267 Uiso 1 1 calc R . .
H39K_3 H 0.4277 0.3540 0.4550 0.267 Uiso 1 1 calc R . .
C481_3 C 0.5083(4) -0.0456(4) 0.0406(4) 0.059(3) Uani 1 1 d DU . .
H48A_3 H 0.5177 -0.0189 0.0276 0.088 Uiso 1 1 calc R . .
H48B_3 H 0.4976 -0.0849 0.0135 0.088 Uiso 1 1 calc R . .
H48C_3 H 0.5440 -0.0389 0.0663 0.088 Uiso 1 1 calc R . .
C482_3 C 0.4003(4) -0.0424(5) 0.0229(4) 0.127(5) Uani 1 1 d DU . .
H48D_3 H 0.4129 -0.0145 0.0116 0.191 Uiso 1 1 calc R . .
H48E_3 H 0.3660 -0.0353 0.0373 0.191 Uiso 1 1 calc R . .
H48F_3 H 0.3876 -0.0810 -0.0054 0.191 Uiso 1 1 calc R . .
C483_3 C 0.4392(8) -0.0803(4) 0.0800(5) 0.176(8) Uani 1 1 d DU . .
H48G_3 H 0.4076 -0.0722 0.0981 0.211 Uiso 1 1 calc R . .
H48H_3 H 0.4760 -0.0769 0.1035 0.211 Uiso 1 1 calc R . .
C484_3 C 0.4159(8) -0.1413(5) 0.0372(6) 0.185(9) Uani 1 1 d DU . .
H48I_3 H 0.4065 -0.1679 0.0504 0.277 Uiso 1 1 calc R . .
H48J_3 H 0.4472 -0.1498 0.0196 0.277 Uiso 1 1 calc R . .
H48K_3 H 0.3788 -0.1452 0.0143 0.277 Uiso 1 1 calc R . .
C491_3 C 0.6048(4) 0.1538(4) 0.1084(3) 0.063(3) Uani 1 1 d DU . .
H49A_3 H 0.6338 0.1860 0.1097 0.095 Uiso 1 1 calc R . .
H49B_3 H 0.5736 0.1337 0.0764 0.095 Uiso 1 1 calc R . .
H49C_3 H 0.6265 0.1275 0.1121 0.095 Uiso 1 1 calc R . .
C492_3 C 0.5410(5) 0.2175(4) 0.1433(4) 0.065(3) Uani 1 1 d DU . .
H49D_3 H 0.5710 0.2490 0.1443 0.098 Uiso 1 1 calc R . .
H49E_3 H 0.5209 0.2326 0.1697 0.098 Uiso 1 1 calc R . .
H49F_3 H 0.5105 0.1970 0.1109 0.098 Uiso 1 1 calc R . .
C493_3 C 0.6233(4) 0.2100(4) 0.2009(3) 0.051(2) Uani 1 1 d DU . .
H49G_3 H 0.6534 0.2398 0.1992 0.061 Uiso 1 1 calc R . .
H49H_3 H 0.6040 0.2295 0.2273 0.061 Uiso 1 1 calc R . .
C494_3 C 0.6559(5) 0.1747(4) 0.2148(4) 0.069(3) Uani 1 1 d DU . .
H49I_3 H 0.6866 0.1992 0.2469 0.104 Uiso 1 1 calc R . .
H49J_3 H 0.6762 0.1560 0.1893 0.104 Uiso 1 1 calc R . .
H49K_3 H 0.6267 0.1457 0.2175 0.104 Uiso 1 1 calc R . .
P1_3 P 0.76022(11) 0.05777(10) 0.30649(9) 0.0399(7) Uani 1 1 d DU . .
C51_3 C 0.7656(4) 0.0663(3) 0.3677(3) 0.043(2) Uani 1 1 d DU . .
C52_3 C 0.7760(4) 0.1193(4) 0.4072(3) 0.056(3) Uani 1 1 d DU . .
H52_3 H 0.7775 0.1513 0.4017 0.067 Uiso 1 1 calc R . .
C53_3 C 0.7843(5) 0.1267(4) 0.4550(3) 0.067(3) Uani 1 1 d DU . .
H53_3 H 0.7927 0.1638 0.4822 0.080 Uiso 1 1 calc R . .
C54_3 C 0.7803(4) 0.0806(4) 0.4631(4) 0.060(3) Uani 1 1 d DU . .
H54_3 H 0.7851 0.0856 0.4959 0.072 Uiso 1 1 calc R . .
C55_3 C 0.7696(4) 0.0273(4) 0.4242(3) 0.061(3) Uani 1 1 d DU . .
H55_3 H 0.7666 -0.0047 0.4297 0.074 Uiso 1 1 calc R . .
C56_3 C 0.7631(4) 0.0203(4) 0.3764(3) 0.055(3) Uani 1 1 d DU . .
H56_3 H 0.7570 -0.0165 0.3494 0.066 Uiso 1 1 calc R . .
C61_3 C 0.6843(3) 0.0511(4) 0.2762(3) 0.039(2) Uani 1 1 d DU . .
C62_3 C 0.6426(4) 0.0666(4) 0.3028(3) 0.050(3) Uani 1 1 d DU . .
H62_3 H 0.6529 0.0791 0.3375 0.059 Uiso 1 1 calc R . .
C63_3 C 0.5856(4) 0.0639(4) 0.2786(4) 0.064(3) Uani 1 1 d DU . .
H63_3 H 0.5563 0.0737 0.2967 0.076 Uiso 1 1 calc R . .
C64_3 C 0.5714(4) 0.0472(4) 0.2291(3) 0.054(3) Uani 1 1 d DU . .
H64_3 H 0.5326 0.0467 0.2131 0.065 Uiso 1 1 calc R . .
C65_3 C 0.6124(4) 0.0311(4) 0.2019(3) 0.054(3) Uani 1 1 d DU . .
H65_3 H 0.6018 0.0188 0.1673 0.065 Uiso 1 1 calc R . .
C66_3 C 0.6687(4) 0.0329(4) 0.2255(3) 0.046(2) Uani 1 1 d DU . .
H66_3 H 0.6972 0.0216 0.2070 0.055 Uiso 1 1 calc R . .
C71_3 C 0.8122(4) 0.1191(3) 0.3123(3) 0.046(2) Uani 1 1 d DU . .
C72_3 C 0.7937(4) 0.1496(4) 0.2896(4) 0.061(3) Uani 1 1 d DU . .
H72_3 H 0.7526 0.1378 0.2703 0.073 Uiso 1 1 calc R . .
C73_3 C 0.8343(5) 0.1970(5) 0.2947(4) 0.088(4) Uani 1 1 d DU . .
H73_3 H 0.8212 0.2180 0.2792 0.106 Uiso 1 1 calc R . .
C74_3 C 0.8943(5) 0.2142(5) 0.3222(4) 0.088(4) Uani 1 1 d DU . .
H74_3 H 0.9227 0.2459 0.3243 0.106 Uiso 1 1 calc R . .
C75_3 C 0.9127(5) 0.1858(4) 0.3466(4) 0.066(3) Uani 1 1 d DU . .
H75_3 H 0.9533 0.1986 0.3668 0.079 Uiso 1 1 calc R . .
C76_3 C 0.8716(4) 0.1380(4) 0.3415(3) 0.055(3) Uani 1 1 d DU . .
H76_3 H 0.8843 0.1180 0.3583 0.066 Uiso 1 1 calc R . .
C81_3 C 0.7790(4) -0.0062(3) 0.2708(3) 0.040(2) Uani 1 1 d DU . .
C82_3 C 0.8385(4) -0.0062(4) 0.2696(4) 0.061(3) Uani 1 1 d DU . .
H82_3 H 0.8699 0.0289 0.2849 0.073 Uiso 1 1 calc R . .
C83_3 C 0.8524(5) -0.0569(4) 0.2464(4) 0.077(4) Uani 1 1 d DU . .
H83_3 H 0.8931 -0.0566 0.2449 0.092 Uiso 1 1 calc R . .
C84_3 C 0.8072(4) -0.1083(4) 0.2253(4) 0.063(3) Uani 1 1 d DU . .
H84_3 H 0.8175 -0.1431 0.2109 0.076 Uiso 1 1 calc R . .
C85_3 C 0.7478(4) -0.1095(4) 0.2250(4) 0.064(3) Uani 1 1 d DU . .
H85_3 H 0.7165 -0.1447 0.2090 0.077 Uiso 1 1 calc R . .
C86_3 C 0.7343(4) -0.0584(3) 0.2484(3) 0.046(2) Uani 1 1 d DU . .
H86_3 H 0.6934 -0.0590 0.2492 0.055 Uiso 1 1 calc R . .
Al1_4 Al 1.01198(12) 0.24257(11) 0.56982(10) 0.0375(7) Uani 1 1 d U . .
O1_4 O 1.0450(3) 0.2245(2) 0.5212(2) 0.0477(17) Uani 1 1 d DU . .
O2_4 O 0.9411(2) 0.1992(2) 0.5616(2) 0.0381(15) Uani 1 1 d DU . .
O3_4 O 1.0644(3) 0.2441(2) 0.61718(19) 0.0431(16) Uani 1 1 d DU . .
O4_4 O 0.9924(3) 0.3039(2) 0.5785(2) 0.0429(16) Uani 1 1 d DU . .
C11_4 C 1.0496(4) 0.1948(4) 0.4744(3) 0.042(2) Uani 1 1 d DU . .
C12_4 C 1.0030(4) 0.1454(4) 0.4403(3) 0.041(2) Uani 1 1 d DU . .
C13_4 C 1.0075(4) 0.1141(4) 0.3924(3) 0.051(3) Uani 1 1 d DU . .
H13_4 H 0.9759 0.0802 0.3697 0.061 Uiso 1 1 calc R . .
C14_4 C 1.0570(4) 0.1312(4) 0.3766(3) 0.061(3) Uani 1 1 d DU . .
C15_4 C 1.1022(4) 0.1804(4) 0.4113(3) 0.061(3) Uani 1 1 d DU . .
H15_4 H 1.1364 0.1925 0.4013 0.073 Uiso 1 1 calc R . .
C16_4 C 1.1005(4) 0.2134(4) 0.4599(3) 0.052(3) Uani 1 1 d DU . .
C17_4 C 0.9499(4) 0.1255(4) 0.4570(3) 0.043(2) Uani 1 1 d DU . .
H17A_4 H 0.9174 0.0948 0.4277 0.052 Uiso 1 1 calc R . .
H17B_4 H 0.9331 0.1576 0.4736 0.052 Uiso 1 1 calc R . .
C18_4 C 1.0631(5) 0.0932(5) 0.3248(3) 0.107(4) Uani 1 1 d DU . .
C19_4 C 1.1541(4) 0.2669(4) 0.4970(3) 0.065(3) Uani 1 1 d DU . .
C21_4 C 0.9165(4) 0.1485(3) 0.5591(3) 0.033(2) Uani 1 1 d DU . .
C22_4 C 0.9275(4) 0.0992(3) 0.5246(3) 0.034(2) Uani 1 1 d DU . .
C23_4 C 0.9024(4) 0.0478(3) 0.5228(3) 0.048(3) Uani 1 1 d DU . .
H23_4 H 0.9097 0.0145 0.4993 0.057 Uiso 1 1 calc R . .
C24_4 C 0.8668(4) 0.0420(3) 0.5536(3) 0.048(2) Uani 1 1 d DU . .
C25_4 C 0.8556(4) 0.0915(3) 0.5856(3) 0.046(2) Uani 1 1 d DU . .
H25_4 H 0.8304 0.0887 0.6063 0.055 Uiso 1 1 calc R . .
C26_4 C 0.8783(4) 0.1453(3) 0.5897(3) 0.040(2) Uani 1 1 d DU . .
C27_4 C 0.9693(4) 0.1030(4) 0.4932(3) 0.038(2) Uani 1 1 d DU . .
H27A_4 H 0.9736 0.0644 0.4737 0.046 Uiso 1 1 calc R . .
H27B_4 H 1.0101 0.1280 0.5156 0.046 Uiso 1 1 calc R . .
C28_4 C 0.8447(4) -0.0155(4) 0.5532(3) 0.061(3) Uani 1 1 d DU . .
C29_4 C 0.8632(4) 0.1977(3) 0.6269(3) 0.053(2) Uani 1 1 d DU . .
C31_4 C 1.0908(4) 0.2628(3) 0.6655(3) 0.039(2) Uani 1 1 d DU . .
C32_4 C 1.0935(4) 0.3174(3) 0.7013(3) 0.043(2) Uani 1 1 d DU . .
C33_4 C 1.1167(4) 0.3349(4) 0.7516(3) 0.055(3) Uani 1 1 d DU . .
H33_4 H 1.1160 0.3713 0.7756 0.066 Uiso 1 1 calc R . .
C34_4 C 1.1410(4) 0.3007(4) 0.7677(3) 0.058(3) Uani 1 1 d DU . .
C35_4 C 1.1409(4) 0.2478(4) 0.7314(3) 0.051(3) Uani 1 1 d DU . .
H35_4 H 1.1578 0.2241 0.7417 0.062 Uiso 1 1 calc R . .
C36_4 C 1.1171(4) 0.2275(3) 0.6804(3) 0.040(2) Uani 1 1 d DU . .
C37_4 C 1.0681(4) 0.3565(3) 0.6857(3) 0.043(2) Uani 1 1 d DU . .
H37A_4 H 1.0701 0.3914 0.7160 0.052 Uiso 1 1 calc R . .
H37B_4 H 1.0245 0.3371 0.6674 0.052 Uiso 1 1 calc R . .
C38_4 C 1.1673(4) 0.3208(4) 0.8237(3) 0.070(3) Uani 1 1 d DU . .
C39_4 C 1.1184(4) 0.1681(3) 0.6431(3) 0.055(2) Uani 1 1 d DU . .
C41_4 C 1.0111(4) 0.3576(3) 0.5858(3) 0.040(2) Uani 1 1 d DU . .
C42_4 C 1.0638(4) 0.3950(3) 0.6232(3) 0.042(2) Uani 1 1 d DU . .
C43_4 C 1.0831(4) 0.4506(3) 0.6316(3) 0.047(2) Uani 1 1 d DU . .
H43_4 H 1.1194 0.4757 0.6571 0.056 Uiso 1 1 calc R . .
C44_4 C 1.0515(4) 0.4711(3) 0.6041(3) 0.049(2) Uani 1 1 d DU . .
C45_4 C 0.9990(4) 0.4329(3) 0.5672(3) 0.055(3) Uani 1 1 d DU . .
H45_4 H 0.9768 0.4458 0.5478 0.066 Uiso 1 1 calc R . .
C46_4 C 0.9773(4) 0.3769(3) 0.5574(3) 0.048(2) Uani 1 1 d DU . .
C47_4 C 1.1006(4) 0.3745(4) 0.6531(3) 0.046(2) Uani 1 1 d DU . .
H47A_4 H 1.1387 0.4054 0.6747 0.055 Uiso 1 1 calc R . .
H47B_4 H 1.1122 0.3416 0.6299 0.055 Uiso 1 1 calc R . .
C48_4 C 1.0753(5) 0.5317(4) 0.6120(4) 0.073(3) Uani 1 1 d DU . .
C49_4 C 0.9196(4) 0.3369(4) 0.5146(3) 0.071(3) Uani 1 1 d DU . .
C181_4 C 1.1273(6) 0.0948(7) 0.3237(5) 0.168(7) Uani 1 1 d DU . .
H18A_4 H 1.1460 0.0847 0.3482 0.252 Uiso 1 1 calc R . .
H18B_4 H 1.1501 0.1334 0.3317 0.252 Uiso 1 1 calc R . .
H18C_4 H 1.1280 0.0675 0.2905 0.252 Uiso 1 1 calc R . .
C182_4 C 1.0330(8) 0.0285(5) 0.3069(5) 0.170(7) Uani 1 1 d DU . .
H18D_4 H 1.0538 0.0171 0.3296 0.255 Uiso 1 1 calc R . .
H18E_4 H 1.0364 0.0056 0.2733 0.255 Uiso 1 1 calc R . .
H18F_4 H 0.9898 0.0224 0.3065 0.255 Uiso 1 1 calc R . .
C183_4 C 1.0221(7) 0.1014(7) 0.2885(5) 0.174(7) Uani 1 1 d DU . .
H18G_4 H 0.9814 0.0997 0.2948 0.208 Uiso 1 1 calc R . .
H18H_4 H 1.0172 0.0717 0.2542 0.208 Uiso 1 1 calc R . .
C184_4 C 1.0532(11) 0.1606(8) 0.2961(7) 0.254(13) Uani 1 1 d DU . .
H18I_4 H 1.0299 0.1676 0.2711 0.381 Uiso 1 1 calc R . .
H18J_4 H 1.0947 0.1624 0.2926 0.381 Uiso 1 1 calc R . .
H18K_4 H 1.0548 0.1896 0.3294 0.381 Uiso 1 1 calc R . .
C191_4 C 1.1836(5) 0.2584(5) 0.5404(4) 0.088(4) Uani 1 1 d DU . .
H19A_4 H 1.2174 0.2924 0.5637 0.132 Uiso 1 1 calc R . .
H19B_4 H 1.1991 0.2251 0.5275 0.132 Uiso 1 1 calc R . .
H19C_4 H 1.1531 0.2524 0.5575 0.132 Uiso 1 1 calc R . .
C192_4 C 1.2048(5) 0.2763(5) 0.4716(4) 0.096(4) Uani 1 1 d DU . .
H19D_4 H 1.2385 0.3100 0.4958 0.144 Uiso 1 1 calc R . .
H19E_4 H 1.1880 0.2822 0.4438 0.144 Uiso 1 1 calc R . .
H19F_4 H 1.2200 0.2427 0.4593 0.144 Uiso 1 1 calc R . .
C193_4 C 1.1310(5) 0.3199(4) 0.5147(5) 0.102(4) Uani 1 1 d DU . .
H19G_4 H 1.1163 0.3260 0.4862 0.122 Uiso 1 1 calc R . .
H19H_4 H 1.0964 0.3138 0.5287 0.122 Uiso 1 1 calc R . .
C194_4 C 1.1815(8) 0.3719(6) 0.5538(7) 0.237(13) Uani 1 1 d DU . .
H19I_4 H 1.1661 0.4054 0.5647 0.356 Uiso 1 1 calc R . .
H19J_4 H 1.2156 0.3780 0.5399 0.356 Uiso 1 1 calc R . .
H19K_4 H 1.1955 0.3660 0.5823 0.356 Uiso 1 1 calc R . .
C281_4 C 0.8953(5) -0.0462(5) 0.5492(5) 0.091(4) Uani 1 1 d DU . .
H28A_4 H 0.9309 -0.0222 0.5778 0.136 Uiso 1 1 calc R . .
H28B_4 H 0.9071 -0.0530 0.5185 0.136 Uiso 1 1 calc R . .
H28C_4 H 0.8799 -0.0827 0.5486 0.136 Uiso 1 1 calc R . .
C282_4 C 0.8298(5) -0.0072(5) 0.6011(4) 0.085(4) Uani 1 1 d DU . .
H28D_4 H 0.8653 0.0191 0.6292 0.127 Uiso 1 1 calc R . .
H28E_4 H 0.8192 -0.0440 0.6009 0.127 Uiso 1 1 calc R . .
H28F_4 H 0.7951 0.0088 0.6044 0.127 Uiso 1 1 calc R . .
C283_4 C 0.7928(4) -0.0551(4) 0.5083(4) 0.082(3) Uani 1 1 d DU . .
H28G_4 H 0.7829 -0.0933 0.5062 0.099 Uiso 1 1 calc R . .
H28H_4 H 0.8055 -0.0589 0.4783 0.099 Uiso 1 1 calc R . .
C284_4 C 0.7365(5) -0.0350(5) 0.5091(4) 0.088(4) Uani 1 1 d DU . .
H28I_4 H 0.7040 -0.0623 0.4789 0.132 Uiso 1 1 calc R . .
H28J_4 H 0.7458 0.0026 0.5105 0.132 Uiso 1 1 calc R . .
H28K_4 H 0.7232 -0.0321 0.5383 0.132 Uiso 1 1 calc R . .
C291_4 C 0.8288(6) 0.2232(5) 0.5987(4) 0.110(5) Uani 1 1 d DU . .
H29A_4 H 0.8196 0.2568 0.6226 0.165 Uiso 1 1 calc R . .
H29B_4 H 0.7906 0.1946 0.5755 0.165 Uiso 1 1 calc R . .
H29C_4 H 0.8542 0.2343 0.5802 0.165 Uiso 1 1 calc R . .
C292_4 C 0.8208(5) 0.1825(4) 0.6561(4) 0.087(4) Uani 1 1 d DU . .
H29D_4 H 0.8126 0.2171 0.6793 0.130 Uiso 1 1 calc R . .
H29E_4 H 0.8407 0.1660 0.6747 0.130 Uiso 1 1 calc R . .
H29F_4 H 0.7822 0.1547 0.6327 0.130 Uiso 1 1 calc R . .
C293_4 C 0.9215(5) 0.2425(4) 0.6656(4) 0.092(4) Uani 1 1 d DU . .
H29G_4 H 0.9496 0.2535 0.6482 0.110 Uiso 1 1 calc R . .
H29H_4 H 0.9108 0.2771 0.6871 0.110 Uiso 1 1 calc R . .
C294_4 C 0.9532(7) 0.2224(8) 0.6970(6) 0.177(8) Uani 1 1 d DU . .
H29I_4 H 0.9902 0.2526 0.7206 0.265 Uiso 1 1 calc R . .
H29J_4 H 0.9642 0.1885 0.6761 0.265 Uiso 1 1 calc R . .
H29K_4 H 0.9262 0.2129 0.7154 0.265 Uiso 1 1 calc R . .
C381_4 C 1.2263(5) 0.3678(4) 0.8434(4) 0.082(4) Uani 1 1 d DU . .
H38A_4 H 1.2556 0.3534 0.8253 0.123 Uiso 1 1 calc R . .
H38B_4 H 1.2430 0.3808 0.8788 0.123 Uiso 1 1 calc R . .
H38C_4 H 1.2185 0.3998 0.8389 0.123 Uiso 1 1 calc R . .
C382_4 C 1.1800(7) 0.2725(4) 0.8326(4) 0.133(6) Uani 1 1 d DU . .
H38D_4 H 1.2094 0.2577 0.8147 0.200 Uiso 1 1 calc R . .
H38E_4 H 1.1420 0.2419 0.8204 0.200 Uiso 1 1 calc R . .
H38F_4 H 1.1969 0.2868 0.8682 0.200 Uiso 1 1 calc R . .
C383_4 C 1.1234(5) 0.3425(6) 0.8520(4) 0.129(5) Uani 1 1 d DU . .
H38G_4 H 1.1099 0.3708 0.8440 0.155 Uiso 1 1 calc R . .
H38H_4 H 1.1429 0.3611 0.8882 0.155 Uiso 1 1 calc R . .
C384_4 C 1.0676(7) 0.2900(7) 0.8367(6) 0.171(8) Uani 1 1 d DU . .
H38I_4 H 1.0373 0.3030 0.8542 0.256 Uiso 1 1 calc R . .
H38J_4 H 1.0815 0.2627 0.8454 0.256 Uiso 1 1 calc R . .
H38K_4 H 1.0492 0.2715 0.8007 0.256 Uiso 1 1 calc R . .
C391_4 C 1.1459(5) 0.1709(5) 0.6018(4) 0.083(4) Uani 1 1 d DU . .
H39A_4 H 1.1464 0.1326 0.5784 0.124 Uiso 1 1 calc R . .
H39B_4 H 1.1876 0.1965 0.6166 0.124 Uiso 1 1 calc R . .
H39C_4 H 1.1211 0.1855 0.5840 0.124 Uiso 1 1 calc R . .
C392_4 C 1.1582(5) 0.1422(4) 0.6675(4) 0.084(4) Uani 1 1 d DU . .
H39D_4 H 1.1577 0.1044 0.6422 0.126 Uiso 1 1 calc R . .
H39E_4 H 1.1418 0.1385 0.6936 0.126 Uiso 1 1 calc R . .
H39F_4 H 1.2002 0.1672 0.6821 0.126 Uiso 1 1 calc R . .
C393_4 C 1.0535(4) 0.1278(4) 0.6207(4) 0.072(3) Uani 1 1 d DU . .
H39G_4 H 1.0271 0.1451 0.6067 0.086 Uiso 1 1 calc R . .
H39H_4 H 1.0539 0.0917 0.5928 0.086 Uiso 1 1 calc R . .
C394_4 C 1.0252(6) 0.1139(6) 0.6556(6) 0.141(6) Uani 1 1 d DU . .
H39I_4 H 0.9837 0.0884 0.6379 0.212 Uiso 1 1 calc R . .
H39J_4 H 1.0239 0.1491 0.6832 0.212 Uiso 1 1 calc R . .
H39K_4 H 1.0496 0.0949 0.6685 0.212 Uiso 1 1 calc R . .
C481_4 C 1.0968(12) 0.5737(5) 0.6660(4) 0.303(13) Uani 1 1 d DU . .
H48A_4 H 1.1278 0.5629 0.6826 0.454 Uiso 1 1 calc R . .
H48B_4 H 1.0622 0.5739 0.6806 0.454 Uiso 1 1 calc R . .
H48C_4 H 1.1143 0.6119 0.6703 0.454 Uiso 1 1 calc R . .
C482_4 C 1.0290(7) 0.5487(6) 0.5863(8) 0.249(11) Uani 1 1 d DU . .
H48D_4 H 1.0162 0.5218 0.5506 0.374 Uiso 1 1 calc R . .
H48E_4 H 1.0469 0.5873 0.5916 0.374 Uiso 1 1 calc R . .
H48F_4 H 0.9935 0.5481 0.5997 0.374 Uiso 1 1 calc R . .
C483_4 C 1.1299(7) 0.5376(6) 0.5934(7) 0.211(9) Uani 1 1 d DU . .
H48G_4 H 1.1424 0.5772 0.5986 0.253 Uiso 1 1 calc R . .
H48H_4 H 1.1631 0.5339 0.6152 0.253 Uiso 1 1 calc R . .
C484_4 C 1.1280(10) 0.4997(8) 0.5423(8) 0.238(12) Uani 1 1 d DU . .
H48I_4 H 1.1682 0.5093 0.5368 0.357 Uiso 1 1 calc R . .
H48J_4 H 1.0976 0.5043 0.5195 0.357 Uiso 1 1 calc R . .
H48K_4 H 1.1169 0.4601 0.5360 0.357 Uiso 1 1 calc R . .
C491_4 C 0.8862(5) 0.3686(5) 0.4923(5) 0.108(5) Uani 1 1 d DU . .
H49A_4 H 0.8498 0.3413 0.4656 0.162 Uiso 1 1 calc R . .
H49B_4 H 0.9137 0.3867 0.4789 0.162 Uiso 1 1 calc R . .
H49C_4 H 0.8742 0.3979 0.5184 0.162 Uiso 1 1 calc R . .
C492_4 C 0.8720(5) 0.3088(4) 0.5338(4) 0.081(3) Uani 1 1 d DU . .
H49D_4 H 0.8356 0.2835 0.5062 0.122 Uiso 1 1 calc R . .
H49E_4 H 0.8607 0.3386 0.5600 0.122 Uiso 1 1 calc R . .
H49F_4 H 0.8899 0.2866 0.5472 0.122 Uiso 1 1 calc R . .
C493_4 C 0.9390(5) 0.2902(5) 0.4745(4) 0.097(4) Uani 1 1 d DU . .
H49G_4 H 0.9604 0.2709 0.4897 0.117 Uiso 1 1 calc R . .
H49H_4 H 0.9022 0.2613 0.4483 0.117 Uiso 1 1 calc R . .
C494_4 C 0.9799(13) 0.3144(11) 0.4514(9) 0.34(2) Uani 1 1 d DU . .
H49I_4 H 0.9916 0.2836 0.4264 0.514 Uiso 1 1 calc R . .
H49J_4 H 1.0166 0.3428 0.4772 0.514 Uiso 1 1 calc R . .
H49K_4 H 0.9584 0.3326 0.4355 0.514 Uiso 1 1 calc R . .
P1_4 P 0.74129(12) 0.42278(12) 0.69476(10) 0.0565(8) Uani 1 1 d DU . .
C51_4 C 0.7247(4) 0.4877(4) 0.7034(4) 0.060(3) Uani 1 1 d DU . .
C52_4 C 0.6658(4) 0.4875(5) 0.6850(5) 0.086(4) Uani 1 1 d DU . .
H52_4 H 0.6350 0.4523 0.6646 0.103 Uiso 1 1 calc R . .
C53_4 C 0.6521(5) 0.5382(5) 0.6962(5) 0.106(5) Uani 1 1 d DU . .
H53_4 H 0.6118 0.5379 0.6837 0.128 Uiso 1 1 calc R . .
C54_4 C 0.6965(5) 0.5890(5) 0.7255(5) 0.110(5) Uani 1 1 d DU . .
H54_4 H 0.6868 0.6239 0.7336 0.131 Uiso 1 1 calc R . .
C55_4 C 0.7556(5) 0.5899(5) 0.7433(5) 0.090(4) Uani 1 1 d DU . .
H55_4 H 0.7866 0.6252 0.7629 0.108 Uiso 1 1 calc R . .
C56_4 C 0.7690(4) 0.5392(4) 0.7326(4) 0.068(3) Uani 1 1 d DU . .
H56_4 H 0.8093 0.5397 0.7455 0.081 Uiso 1 1 calc R . .
C61_4 C 0.7372(4) 0.4138(4) 0.7485(3) 0.049(2) Uani 1 1 d DU . .
C62_4 C 0.7467(4) 0.4610(4) 0.7944(3) 0.057(3) Uani 1 1 d DU . .
H62_4 H 0.7546 0.4983 0.7975 0.069 Uiso 1 1 calc R . .
C63_4 C 0.7446(5) 0.4534(4) 0.8353(4) 0.066(3) Uani 1 1 d DU . .
H63_4 H 0.7513 0.4856 0.8669 0.079 Uiso 1 1 calc R . .
C64_4 C 0.7328(4) 0.3999(4) 0.8309(4) 0.060(3) Uani 1 1 d DU . .
H64_4 H 0.7304 0.3950 0.8592 0.073 Uiso 1 1 calc R . .
C65_4 C 0.7246(4) 0.3532(4) 0.7860(4) 0.063(3) Uani 1 1 d DU . .
H65_4 H 0.7181 0.3162 0.7834 0.075 Uiso 1 1 calc R . .
C66_4 C 0.7257(4) 0.3603(4) 0.7447(3) 0.058(3) Uani 1 1 d DU . .
H66_4 H 0.7185 0.3278 0.7133 0.070 Uiso 1 1 calc R . .
C71_4 C 0.8167(4) 0.4265(4) 0.6868(3) 0.051(2) Uani 1 1 d DU . .
C72_4 C 0.8563(4) 0.4078(4) 0.7098(4) 0.063(3) Uani 1 1 d DU . .
H72_4 H 0.8441 0.3933 0.7309 0.075 Uiso 1 1 calc R . .
C73_4 C 0.9139(4) 0.4099(5) 0.7023(4) 0.072(3) Uani 1 1 d DU . .
H73_4 H 0.9411 0.3970 0.7184 0.086 Uiso 1 1 calc R . .
C74_4 C 0.9317(5) 0.4305(4) 0.6720(4) 0.068(3) Uani 1 1 d DU . .
H74_4 H 0.9714 0.4319 0.6671 0.081 Uiso 1 1 calc R . .
C75_4 C 0.8928(5) 0.4492(4) 0.6484(4) 0.072(3) Uani 1 1 d DU . .
H75_4 H 0.9054 0.4632 0.6270 0.086 Uiso 1 1 calc R . .
C76_4 C 0.8349(4) 0.4474(4) 0.6558(4) 0.065(3) Uani 1 1 d DU . .
H76_4 H 0.8079 0.4605 0.6397 0.078 Uiso 1 1 calc R . .
C81_4 C 0.6867(4) 0.3625(4) 0.6421(3) 0.071(3) Uani 1 1 d DU . .
C82_4 C 0.7006(5) 0.3342(5) 0.5980(4) 0.096(4) Uani 1 1 d DU . .
H82_4 H 0.7406 0.3458 0.5954 0.115 Uiso 1 1 calc R . .
C83_4 C 0.6569(6) 0.2890(6) 0.5573(4) 0.133(6) Uani 1 1 d DU . .
H83_4 H 0.6663 0.2709 0.5265 0.159 Uiso 1 1 calc R . .
C84_4 C 0.5999(6) 0.2705(6) 0.5616(5) 0.129(6) Uani 1 1 d DU . .
H84_4 H 0.5707 0.2380 0.5343 0.155 Uiso 1 1 calc R . .
C85_4 C 0.5850(5) 0.2982(5) 0.6047(4) 0.100(4) Uani 1 1 d DU . .
H85_4 H 0.5447 0.2865 0.6067 0.120 Uiso 1 1 calc R . .
C86_4 C 0.6284(4) 0.3437(4) 0.6460(4) 0.076(3) Uani 1 1 d DU . .
H86_4 H 0.6185 0.3617 0.6766 0.091 Uiso 1 1 calc R . .


_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_1 O1_1 1.720(6) . ?
Al1_1 O2_1 1.729(6) . ?
Al1_1 O3_1 1.738(6) . ?
Al1_1 O4_1 1.740(6) . ?
O1_1 C11_1 1.346(8) . ?
O2_1 C21_1 1.341(7) . ?
O3_1 C31_1 1.357(8) . ?
O4_1 C41_1 1.338(7) . ?
C11_1 C12_1 1.413(9) . ?
C11_1 C16_1 1.421(9) . ?
C12_1 C13_1 1.374(9) . ?
C12_1 C17_1 1.513(9) . ?
C13_1 C14_1 1.387(9) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.389(9) . ?
C14_1 C18_1 1.526(9) . ?
C15_1 C16_1 1.390(9) . ?
C15_1 H15_1 0.9500 . ?
C16_1 C19_1 1.544(9) . ?
C17_1 C27_1 1.539(9) . ?
C17_1 H17A_1 0.9900 . ?
C17_1 H17B_1 0.9900 . ?
C18_1 C183_1 1.487(10) . ?
C18_1 C182_1 1.510(10) . ?
C18_1 C181_1 1.524(10) . ?
C19_1 C193_1 1.529(10) . ?
C19_1 C191_1 1.537(10) . ?
C19_1 C192_1 1.547(9) . ?
C21_1 C22_1 1.405(8) . ?
C21_1 C26_1 1.418(8) . ?
C22_1 C23_1 1.387(8) . ?
C22_1 C27_1 1.502(9) . ?
C23_1 C24_1 1.384(9) . ?
C23_1 H23_1 0.9500 . ?
C24_1 C25_1 1.385(9) . ?
C24_1 C28_1 1.531(9) . ?
C25_1 C26_1 1.399(9) . ?
C25_1 H25_1 0.9500 . ?
C26_1 C29_1 1.530(9) . ?
C27_1 H27A_1 0.9900 . ?
C27_1 H27B_1 0.9900 . ?
C28_1 C281_1 1.485(10) . ?
C28_1 C283_1 1.493(11) . ?
C28_1 C282_1 1.500(11) . ?
C29_1 C293_1 1.541(10) . ?
C29_1 C291_1 1.550(10) . ?
C29_1 C292_1 1.553(9) . ?
C31_1 C32_1 1.405(8) . ?
C31_1 C36_1 1.408(8) . ?
C32_1 C33_1 1.377(8) . ?
C32_1 C37_1 1.510(8) . ?
C33_1 C34_1 1.387(9) . ?
C33_1 H33_1 0.9500 . ?
C34_1 C35_1 1.384(9) . ?
C34_1 C38_1 1.524(9) . ?
C35_1 C36_1 1.379(9) . ?
C35_1 H35_1 0.9500 . ?
C36_1 C39_1 1.545(9) . ?
C37_1 C47_1 1.551(9) . ?
C37_1 H37A_1 0.9900 . ?
C37_1 H37B_1 0.9900 . ?
C38_1 C383_1 1.468(11) . ?
C38_1 C381_1 1.486(10) . ?
C38_1 C382_1 1.498(10) . ?
C39_1 C393_1 1.533(10) . ?
C39_1 C392_1 1.550(9) . ?
C39_1 C391_1 1.551(10) . ?
C41_1 C42_1 1.411(8) . ?
C41_1 C46_1 1.429(8) . ?
C42_1 C43_1 1.383(8) . ?
C42_1 C47_1 1.504(9) . ?
C43_1 C44_1 1.395(9) . ?
C43_1 H43_1 0.9500 . ?
C44_1 C45_1 1.390(9) . ?
C44_1 C48_1 1.539(9) . ?
C45_1 C46_1 1.390(8) . ?
C45_1 H45_1 0.9500 . ?
C46_1 C49_1 1.534(9) . ?
C47_1 H47A_1 0.9900 . ?
C47_1 H47B_1 0.9900 . ?
C48_1 C483_1 1.478(10) . ?
C48_1 C481_1 1.515(9) . ?
C48_1 C482_1 1.564(10) . ?
C49_1 C491_1 1.533(9) . ?
C49_1 C492_1 1.541(9) . ?
C49_1 C493_1 1.542(9) . ?
C181_1 H18A_1 0.9800 . ?
C181_1 H18B_1 0.9800 . ?
C181_1 H18C_1 0.9800 . ?
C182_1 H18D_1 0.9800 . ?
C182_1 H18E_1 0.9800 . ?
C182_1 H18F_1 0.9800 . ?
C183_1 C184_1 1.534(12) . ?
C183_1 H18G_1 0.9900 . ?
C183_1 H18H_1 0.9900 . ?
C184_1 H18I_1 0.9800 . ?
C184_1 H18J_1 0.9800 . ?
C184_1 H18K_1 0.9800 . ?
C191_1 H19A_1 0.9800 . ?
C191_1 H19B_1 0.9800 . ?
C191_1 H19C_1 0.9800 . ?
C192_1 H19D_1 0.9800 . ?
C192_1 H19E_1 0.9800 . ?
C192_1 H19F_1 0.9800 . ?
C193_1 C194_1 1.431(11) . ?
C193_1 H19G_1 0.9900 . ?
C193_1 H19H_1 0.9900 . ?
C194_1 H19I_1 0.9800 . ?
C194_1 H19J_1 0.9800 . ?
C194_1 H19K_1 0.9800 . ?
C281_1 H28A_1 0.9800 . ?
C281_1 H28B_1 0.9800 . ?
C281_1 H28C_1 0.9800 . ?
C282_1 H28D_1 0.9800 . ?
C282_1 H28E_1 0.9800 . ?
C282_1 H28F_1 0.9800 . ?
C283_1 C284_1 1.553(15) . ?
C283_1 H28G_1 0.9900 . ?
C283_1 H28H_1 0.9900 . ?
C284_1 H28I_1 0.9800 . ?
C284_1 H28J_1 0.9800 . ?
C284_1 H28K_1 0.9800 . ?
C291_1 H29A_1 0.9800 . ?
C291_1 H29B_1 0.9800 . ?
C291_1 H29C_1 0.9800 . ?
C292_1 H29D_1 0.9800 . ?
C292_1 H29E_1 0.9800 . ?
C292_1 H29F_1 0.9800 . ?
C293_1 C294_1 1.490(11) . ?
C293_1 H29G_1 0.9900 . ?
C293_1 H29H_1 0.9900 . ?
C294_1 H29I_1 0.9800 . ?
C294_1 H29J_1 0.9800 . ?
C294_1 H29K_1 0.9800 . ?
C381_1 H38A_1 0.9800 . ?
C381_1 H38B_1 0.9800 . ?
C381_1 H38C_1 0.9800 . ?
C382_1 H38D_1 0.9800 . ?
C382_1 H38E_1 0.9800 . ?
C382_1 H38F_1 0.9800 . ?
C383_1 C384_1 1.398(14) . ?
C383_1 H38G_1 0.9900 . ?
C383_1 H38H_1 0.9900 . ?
C384_1 H38I_1 0.9800 . ?
C384_1 H38J_1 0.9800 . ?
C384_1 H38K_1 0.9800 . ?
C391_1 H39A_1 0.9800 . ?
C391_1 H39B_1 0.9800 . ?
C391_1 H39C_1 0.9800 . ?
C392_1 H39D_1 0.9800 . ?
C392_1 H39E_1 0.9800 . ?
C392_1 H39F_1 0.9800 . ?
C393_1 C394_1 1.498(12) . ?
C393_1 H39G_1 0.9900 . ?
C393_1 H39H_1 0.9900 . ?
C394_1 H39I_1 0.9800 . ?
C394_1 H39J_1 0.9800 . ?
C394_1 H39K_1 0.9800 . ?
C481_1 H48A_1 0.9800 . ?
C481_1 H48B_1 0.9800 . ?
C481_1 H48C_1 0.9800 . ?
C482_1 H48D_1 0.9800 . ?
C482_1 H48E_1 0.9800 . ?
C482_1 H48F_1 0.9800 . ?
C483_1 C484_1 1.474(12) . ?
C483_1 H48G_1 0.9900 . ?
C483_1 H48H_1 0.9900 . ?
C484_1 H48I_1 0.9800 . ?
C484_1 H48J_1 0.9800 . ?
C484_1 H48K_1 0.9800 . ?
C491_1 H49A_1 0.9800 . ?
C491_1 H49B_1 0.9800 . ?
C491_1 H49C_1 0.9800 . ?
C492_1 H49D_1 0.9800 . ?
C492_1 H49E_1 0.9800 . ?
C492_1 H49F_1 0.9800 . ?
C493_1 C494_1 1.497(9) . ?
C493_1 H49G_1 0.9900 . ?
C493_1 H49H_1 0.9900 . ?
C494_1 H49I_1 0.9800 . ?
C494_1 H49J_1 0.9800 . ?
C494_1 H49K_1 0.9800 . ?
P1_1 C61_1 1.792(7) . ?
P1_1 C71_1 1.793(7) . ?
P1_1 C51_1 1.793(8) . ?
P1_1 C81_1 1.796(7) . ?
C51_1 C56_1 1.376(10) . ?
C51_1 C52_1 1.390(10) . ?
C52_1 C53_1 1.384(10) . ?
C52_1 H52_1 0.9500 . ?
C53_1 C54_1 1.360(11) . ?
C53_1 H53_1 0.9500 . ?
C54_1 C55_1 1.373(11) . ?
C54_1 H54_1 0.9500 . ?
C55_1 C56_1 1.386(10) . ?
C55_1 H55_1 0.9500 . ?
C56_1 H56_1 0.9500 . ?
C61_1 C62_1 1.386(9) . ?
C61_1 C66_1 1.388(9) . ?
C62_1 C63_1 1.385(9) . ?
C62_1 H62_1 0.9500 . ?
C63_1 C64_1 1.370(10) . ?
C63_1 H63_1 0.9500 . ?
C64_1 C65_1 1.372(9) . ?
C64_1 H64_1 0.9500 . ?
C65_1 C66_1 1.375(9) . ?
C65_1 H65_1 0.9500 . ?
C66_1 H66_1 0.9500 . ?
C71_1 C76_1 1.378(9) . ?
C71_1 C72_1 1.384(9) . ?
C72_1 C73_1 1.384(9) . ?
C72_1 H72_1 0.9500 . ?
C73_1 C74_1 1.370(10) . ?
C73_1 H73_1 0.9500 . ?
C74_1 C75_1 1.372(10) . ?
C74_1 H74_1 0.9500 . ?
C75_1 C76_1 1.373(9) . ?
C75_1 H75_1 0.9500 . ?
C76_1 H76_1 0.9500 . ?
C81_1 C82_1 1.371(9) . ?
C81_1 C86_1 1.376(9) . ?
C82_1 C83_1 1.379(9) . ?
C82_1 H82_1 0.9500 . ?
C83_1 C84_1 1.370(9) . ?
C83_1 H83_1 0.9500 . ?
C84_1 C85_1 1.363(10) . ?
C84_1 H84_1 0.9500 . ?
C85_1 C86_1 1.377(10) . ?
C85_1 H85_1 0.9500 . ?
C86_1 H86_1 0.9500 . ?
Al1_2 O1_2 1.718(6) . ?
Al1_2 O4_2 1.725(6) . ?
Al1_2 O2_2 1.726(6) . ?
Al1_2 O3_2 1.732(6) . ?
O1_2 C11_2 1.338(8) . ?
O2_2 C21_2 1.342(8) . ?
O3_2 C31_2 1.350(8) . ?
O4_2 C41_2 1.338(8) . ?
C11_2 C12_2 1.403(9) . ?
C11_2 C16_2 1.416(9) . ?
C12_2 C13_2 1.383(9) . ?
C12_2 C17_2 1.510(9) . ?
C13_2 C14_2 1.401(9) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.378(9) . ?
C14_2 C18_2 1.535(10) . ?
C15_2 C16_2 1.388(9) . ?
C15_2 H15_2 0.9500 . ?
C16_2 C19_2 1.533(10) . ?
C17_2 C27_2 1.542(9) . ?
C17_2 H17A_2 0.9900 . ?
C17_2 H17B_2 0.9900 . ?
C18_2 C183_2 1.482(11) . ?
C18_2 C181_2 1.504(10) . ?
C18_2 C182_2 1.569(11) . ?
C19_2 C193_2 1.524(12) . ?
C19_2 C191_2 1.546(11) . ?
C19_2 C192_2 1.580(12) . ?
C21_2 C22_2 1.408(9) . ?
C21_2 C26_2 1.419(9) . ?
C22_2 C23_2 1.387(9) . ?
C22_2 C27_2 1.509(9) . ?
C23_2 C24_2 1.393(9) . ?
C23_2 H23_2 0.9500 . ?
C24_2 C25_2 1.376(9) . ?
C24_2 C28_2 1.529(9) . ?
C25_2 C26_2 1.399(9) . ?
C25_2 H25_2 0.9500 . ?
C26_2 C29_2 1.548(9) . ?
C27_2 H27A_2 0.9900 . ?
C27_2 H27B_2 0.9900 . ?
C28_2 C283_2 1.464(11) . ?
C28_2 C281_2 1.484(10) . ?
C28_2 C282_2 1.524(11) . ?
C29_2 C293_2 1.541(10) . ?
C29_2 C291_2 1.545(10) . ?
C29_2 C292_2 1.551(10) . ?
C31_2 C32_2 1.401(9) . ?
C31_2 C36_2 1.412(9) . ?
C32_2 C33_2 1.383(9) . ?
C32_2 C37_2 1.515(9) . ?
C33_2 C34_2 1.381(9) . ?
C33_2 H33_2 0.9500 . ?
C34_2 C35_2 1.388(9) . ?
C34_2 C38_2 1.523(9) . ?
C35_2 C36_2 1.391(9) . ?
C35_2 H35_2 0.9500 . ?
C36_2 C39_2 1.539(9) . ?
C37_2 C47_2 1.532(10) . ?
C37_2 H37A_2 0.9900 . ?
C37_2 H37B_2 0.9900 . ?
C38_2 C383_2 1.433(11) . ?
C38_2 C382_2 1.484(10) . ?
C38_2 C381_2 1.505(11) . ?
C39_2 C393_2 1.533(10) . ?
C39_2 C392_2 1.550(9) . ?
C39_2 C391_2 1.551(10) . ?
C41_2 C42_2 1.404(9) . ?
C41_2 C46_2 1.409(9) . ?
C42_2 C43_2 1.385(9) . ?
C42_2 C47_2 1.507(9) . ?
C43_2 C44_2 1.386(9) . ?
C43_2 H43_2 0.9500 . ?
C44_2 C45_2 1.388(9) . ?
C44_2 C48_2 1.537(10) . ?
C45_2 C46_2 1.394(10) . ?
C45_2 H45_2 0.9500 . ?
C46_2 C49_2 1.542(10) . ?
C47_2 H47A_2 0.9900 . ?
C47_2 H47B_2 0.9900 . ?
C48_2 C483_2 1.493(11) . ?
C48_2 C482_2 1.495(10) . ?
C48_2 C481_2 1.546(11) . ?
C49_2 C493_2 1.532(11) . ?
C49_2 C491_2 1.535(11) . ?
C49_2 C492_2 1.559(10) . ?
C181_2 H18A_2 0.9800 . ?
C181_2 H18B_2 0.9800 . ?
C181_2 H18C_2 0.9800 . ?
C182_2 H18D_2 0.9800 . ?
C182_2 H18E_2 0.9800 . ?
C182_2 H18F_2 0.9800 . ?
C183_2 C184_2 1.493(13) . ?
C183_2 H18G_2 0.9900 . ?
C183_2 H18H_2 0.9900 . ?
C184_2 H18I_2 0.9800 . ?
C184_2 H18J_2 0.9800 . ?
C184_2 H18K_2 0.9800 . ?
C191_2 H19A_2 0.9800 . ?
C191_2 H19B_2 0.9800 . ?
C191_2 H19C_2 0.9800 . ?
C192_2 H19D_2 0.9800 . ?
C192_2 H19E_2 0.9800 . ?
C192_2 H19F_2 0.9800 . ?
C193_2 C194_2 1.393(14) . ?
C193_2 H19G_2 0.9900 . ?
C193_2 H19H_2 0.9900 . ?
C194_2 H19I_2 0.9800 . ?
C194_2 H19J_2 0.9800 . ?
C194_2 H19K_2 0.9800 . ?
C281_2 H28A_2 0.9800 . ?
C281_2 H28B_2 0.9800 . ?
C281_2 H28C_2 0.9800 . ?
C282_2 H28D_2 0.9800 . ?
C282_2 H28E_2 0.9800 . ?
C282_2 H28F_2 0.9800 . ?
C283_2 C284_2 1.484(14) . ?
C283_2 H28G_2 0.9900 . ?
C283_2 H28H_2 0.9900 . ?
C284_2 H28I_2 0.9800 . ?
C284_2 H28J_2 0.9800 . ?
C284_2 H28K_2 0.9800 . ?
C291_2 H29A_2 0.9800 . ?
C291_2 H29B_2 0.9800 . ?
C291_2 H29C_2 0.9800 . ?
C292_2 H29D_2 0.9800 . ?
C292_2 H29E_2 0.9800 . ?
C292_2 H29F_2 0.9800 . ?
C293_2 C294_2 1.489(10) . ?
C293_2 H29G_2 0.9900 . ?
C293_2 H29H_2 0.9900 . ?
C294_2 H29I_2 0.9800 . ?
C294_2 H29J_2 0.9800 . ?
C294_2 H29K_2 0.9800 . ?
C381_2 H38A_2 0.9800 . ?
C381_2 H38B_2 0.9800 . ?
C381_2 H38C_2 0.9800 . ?
C382_2 H38D_2 0.9800 . ?
C382_2 H38E_2 0.9800 . ?
C382_2 H38F_2 0.9800 . ?
C383_2 C384_2 1.401(11) . ?
C383_2 H38G_2 0.9900 . ?
C383_2 H38H_2 0.9900 . ?
C384_2 H38I_2 0.9800 . ?
C384_2 H38J_2 0.9800 . ?
C384_2 H38K_2 0.9800 . ?
C391_2 H39A_2 0.9800 . ?
C391_2 H39B_2 0.9800 . ?
C391_2 H39C_2 0.9800 . ?
C392_2 H39D_2 0.9800 . ?
C392_2 H39E_2 0.9800 . ?
C392_2 H39F_2 0.9800 . ?
C393_2 C394_2 1.469(11) . ?
C393_2 H39G_2 0.9900 . ?
C393_2 H39H_2 0.9900 . ?
C394_2 H39I_2 0.9800 . ?
C394_2 H39J_2 0.9800 . ?
C394_2 H39K_2 0.9800 . ?
C481_2 H48A_2 0.9800 . ?
C481_2 H48B_2 0.9800 . ?
C481_2 H48C_2 0.9800 . ?
C482_2 H48D_2 0.9800 . ?
C482_2 H48E_2 0.9800 . ?
C482_2 H48F_2 0.9800 . ?
C483_2 C484_2 1.524(14) . ?
C483_2 H48G_2 0.9900 . ?
C483_2 H48H_2 0.9900 . ?
C484_2 H48I_2 0.9800 . ?
C484_2 H48J_2 0.9800 . ?
C484_2 H48K_2 0.9800 . ?
C491_2 H49A_2 0.9800 . ?
C491_2 H49B_2 0.9800 . ?
C491_2 H49C_2 0.9800 . ?
C492_2 H49D_2 0.9800 . ?
C492_2 H49E_2 0.9800 . ?
C492_2 H49F_2 0.9800 . ?
C493_2 C494_2 1.446(12) . ?
C493_2 H49G_2 0.9900 . ?
C493_2 H49H_2 0.9900 . ?
C494_2 H49I_2 0.9800 . ?
C494_2 H49J_2 0.9800 . ?
C494_2 H49K_2 0.9800 . ?
P1_2 C81_2 1.782(8) . ?
P1_2 C61_2 1.789(7) . ?
P1_2 C71_2 1.789(8) . ?
P1_2 C51_2 1.793(7) . ?
C51_2 C52_2 1.389(9) . ?
C51_2 C56_2 1.394(9) . ?
C52_2 C53_2 1.377(10) . ?
C52_2 H52_2 0.9500 . ?
C53_2 C54_2 1.365(10) . ?
C53_2 H53_2 0.9500 . ?
C54_2 C55_2 1.371(10) . ?
C54_2 H54_2 0.9500 . ?
C55_2 C56_2 1.369(9) . ?
C55_2 H55_2 0.9500 . ?
C56_2 H56_2 0.9500 . ?
C61_2 C66_2 1.380(9) . ?
C61_2 C62_2 1.388(9) . ?
C62_2 C63_2 1.380(10) . ?
C62_2 H62_2 0.9500 . ?
C63_2 C64_2 1.374(10) . ?
C63_2 H63_2 0.9500 . ?
C64_2 C65_2 1.371(10) . ?
C64_2 H64_2 0.9500 . ?
C65_2 C66_2 1.379(10) . ?
C65_2 H65_2 0.9500 . ?
C66_2 H66_2 0.9500 . ?
C71_2 C76_2 1.366(9) . ?
C71_2 C72_2 1.385(9) . ?
C72_2 C73_2 1.366(10) . ?
C72_2 H72_2 0.9500 . ?
C73_2 C74_2 1.374(10) . ?
C73_2 H73_2 0.9500 . ?
C74_2 C75_2 1.363(10) . ?
C74_2 H74_2 0.9500 . ?
C75_2 C76_2 1.392(10) . ?
C75_2 H75_2 0.9500 . ?
C76_2 H76_2 0.9500 . ?
C81_2 C86_2 1.375(10) . ?
C81_2 C82_2 1.386(9) . ?
C82_2 C83_2 1.386(10) . ?
C82_2 H82_2 0.9500 . ?
C83_2 C84_2 1.362(11) . ?
C83_2 H83_2 0.9500 . ?
C84_2 C85_2 1.376(11) . ?
C84_2 H84_2 0.9500 . ?
C85_2 C86_2 1.380(11) . ?
C85_2 H85_2 0.9500 . ?
C86_2 H86_2 0.9500 . ?
Al1_3 O3_3 1.718(6) . ?
Al1_3 O1_3 1.723(6) . ?
Al1_3 O4_3 1.734(6) . ?
Al1_3 O2_3 1.738(6) . ?
O1_3 C11_3 1.348(8) . ?
O2_3 C21_3 1.345(8) . ?
O3_3 C31_3 1.350(8) . ?
O4_3 C41_3 1.334(7) . ?
C11_3 C12_3 1.402(9) . ?
C11_3 C16_3 1.424(9) . ?
C12_3 C13_3 1.384(9) . ?
C12_3 C17_3 1.508(9) . ?
C13_3 C14_3 1.393(9) . ?
C13_3 H13_3 0.9500 . ?
C14_3 C15_3 1.384(9) . ?
C14_3 C18_3 1.563(10) . ?
C15_3 C16_3 1.387(9) . ?
C15_3 H15_3 0.9500 . ?
C16_3 C19_3 1.536(9) . ?
C17_3 C27_3 1.531(9) . ?
C17_3 H17A_3 0.9900 . ?
C17_3 H17B_3 0.9900 . ?
C18_3 C182_3 1.458(11) . ?
C18_3 C183_3 1.492(12) . ?
C18_3 C181_3 1.597(11) . ?
C19_3 C193_3 1.538(10) . ?
C19_3 C191_3 1.542(10) . ?
C19_3 C192_3 1.553(10) . ?
C21_3 C22_3 1.406(9) . ?
C21_3 C26_3 1.408(9) . ?
C22_3 C23_3 1.377(9) . ?
C22_3 C27_3 1.517(9) . ?
C23_3 C24_3 1.396(9) . ?
C23_3 H23_3 0.9500 . ?
C24_3 C25_3 1.371(9) . ?
C24_3 C28_3 1.536(10) . ?
C25_3 C26_3 1.387(9) . ?
C25_3 H25_3 0.9500 . ?
C26_3 C29_3 1.537(9) . ?
C27_3 H27A_3 0.9900 . ?
C27_3 H27B_3 0.9900 . ?
C28_3 C283_3 1.477(11) . ?
C28_3 C282_3 1.497(11) . ?
C28_3 C281_3 1.516(11) . ?
C29_3 C293_3 1.522(10) . ?
C29_3 C291_3 1.543(10) . ?
C29_3 C292_3 1.561(10) . ?
C31_3 C32_3 1.406(8) . ?
C31_3 C36_3 1.416(9) . ?
C32_3 C33_3 1.377(8) . ?
C32_3 C37_3 1.509(8) . ?
C33_3 C34_3 1.400(9) . ?
C33_3 H33_3 0.9500 . ?
C34_3 C35_3 1.382(9) . ?
C34_3 C38_3 1.526(9) . ?
C35_3 C36_3 1.401(9) . ?
C35_3 H35_3 0.9500 . ?
C36_3 C39_3 1.542(9) . ?
C37_3 C47_3 1.547(9) . ?
C37_3 H37A_3 0.9900 . ?
C37_3 H37B_3 0.9900 . ?
C38_3 C383_3 1.494(10) . ?
C38_3 C382_3 1.507(9) . ?
C38_3 C381_3 1.533(10) . ?
C39_3 C393_3 1.518(10) . ?
C39_3 C391_3 1.552(10) . ?
C39_3 C392_3 1.566(10) . ?
C41_3 C42_3 1.407(9) . ?
C41_3 C46_3 1.426(9) . ?
C42_3 C43_3 1.383(8) . ?
C42_3 C47_3 1.497(9) . ?
C43_3 C44_3 1.396(9) . ?
C43_3 H43_3 0.9500 . ?
C44_3 C45_3 1.385(9) . ?
C44_3 C48_3 1.543(9) . ?
C45_3 C46_3 1.398(9) . ?
C45_3 H45_3 0.9500 . ?
C46_3 C49_3 1.546(9) . ?
C47_3 H47A_3 0.9900 . ?
C47_3 H47B_3 0.9900 . ?
C48_3 C483_3 1.497(10) . ?
C48_3 C481_3 1.522(9) . ?
C48_3 C482_3 1.558(11) . ?
C49_3 C493_3 1.537(9) . ?
C49_3 C491_3 1.543(9) . ?
C49_3 C492_3 1.551(9) . ?
C181_3 H18A_3 0.9800 . ?
C181_3 H18B_3 0.9800 . ?
C181_3 H18C_3 0.9800 . ?
C182_3 H18D_3 0.9800 . ?
C182_3 H18E_3 0.9800 . ?
C182_3 H18F_3 0.9800 . ?
C183_3 C184_3 1.535(14) . ?
C183_3 H18G_3 0.9900 . ?
C183_3 H18H_3 0.9900 . ?
C184_3 H18I_3 0.9800 . ?
C184_3 H18J_3 0.9800 . ?
C184_3 H18K_3 0.9800 . ?
C191_3 H19A_3 0.9800 . ?
C191_3 H19B_3 0.9800 . ?
C191_3 H19C_3 0.9800 . ?
C192_3 H19D_3 0.9800 . ?
C192_3 H19E_3 0.9800 . ?
C192_3 H19F_3 0.9800 . ?
C193_3 C194_3 1.486(11) . ?
C193_3 H19G_3 0.9900 . ?
C193_3 H19H_3 0.9900 . ?
C194_3 H19I_3 0.9800 . ?
C194_3 H19J_3 0.9800 . ?
C194_3 H19K_3 0.9800 . ?
C281_3 H28A_3 0.9800 . ?
C281_3 H28B_3 0.9800 . ?
C281_3 H28C_3 0.9800 . ?
C282_3 H28D_3 0.9800 . ?
C282_3 H28E_3 0.9800 . ?
C282_3 H28F_3 0.9800 . ?
C283_3 C284_3 1.524(13) . ?
C283_3 H28G_3 0.9900 . ?
C283_3 H28H_3 0.9900 . ?
C284_3 H28I_3 0.9800 . ?
C284_3 H28J_3 0.9800 . ?
C284_3 H28K_3 0.9800 . ?
C291_3 H29A_3 0.9800 . ?
C291_3 H29B_3 0.9800 . ?
C291_3 H29C_3 0.9800 . ?
C292_3 H29D_3 0.9800 . ?
C292_3 H29E_3 0.9800 . ?
C292_3 H29F_3 0.9800 . ?
C293_3 C294_3 1.452(12) . ?
C293_3 H29G_3 0.9900 . ?
C293_3 H29H_3 0.9900 . ?
C294_3 H29I_3 0.9800 . ?
C294_3 H29J_3 0.9800 . ?
C294_3 H29K_3 0.9800 . ?
C381_3 H38A_3 0.9800 . ?
C381_3 H38B_3 0.9800 . ?
C381_3 H38C_3 0.9800 . ?
C382_3 H38D_3 0.9800 . ?
C382_3 H38E_3 0.9800 . ?
C382_3 H38F_3 0.9800 . ?
C383_3 C384_3 1.518(11) . ?
C383_3 H38G_3 0.9900 . ?
C383_3 H38H_3 0.9900 . ?
C384_3 H38I_3 0.9800 . ?
C384_3 H38J_3 0.9800 . ?
C384_3 H38K_3 0.9800 . ?
C391_3 H39A_3 0.9800 . ?
C391_3 H39B_3 0.9800 . ?
C391_3 H39C_3 0.9800 . ?
C392_3 H39D_3 0.9800 . ?
C392_3 H39E_3 0.9800 . ?
C392_3 H39F_3 0.9800 . ?
C393_3 C394_3 1.440(12) . ?
C393_3 H39G_3 0.9900 . ?
C393_3 H39H_3 0.9900 . ?
C394_3 H39I_3 0.9800 . ?
C394_3 H39J_3 0.9800 . ?
C394_3 H39K_3 0.9800 . ?
C481_3 H48A_3 0.9800 . ?
C481_3 H48B_3 0.9800 . ?
C481_3 H48C_3 0.9800 . ?
C482_3 H48D_3 0.9800 . ?
C482_3 H48E_3 0.9800 . ?
C482_3 H48F_3 0.9800 . ?
C483_3 C484_3 1.524(11) . ?
C483_3 H48G_3 0.9900 . ?
C483_3 H48H_3 0.9900 . ?
C484_3 H48I_3 0.9800 . ?
C484_3 H48J_3 0.9800 . ?
C484_3 H48K_3 0.9800 . ?
C491_3 H49A_3 0.9800 . ?
C491_3 H49B_3 0.9800 . ?
C491_3 H49C_3 0.9800 . ?
C492_3 H49D_3 0.9800 . ?
C492_3 H49E_3 0.9800 . ?
C492_3 H49F_3 0.9800 . ?
C493_3 C494_3 1.484(10) . ?
C493_3 H49G_3 0.9900 . ?
C493_3 H49H_3 0.9900 . ?
C494_3 H49I_3 0.9800 . ?
C494_3 H49J_3 0.9800 . ?
C494_3 H49K_3 0.9800 . ?
P1_3 C71_3 1.783(7) . ?
P1_3 C81_3 1.788(7) . ?
P1_3 C51_3 1.789(7) . ?
P1_3 C61_3 1.793(7) . ?
C51_3 C52_3 1.371(9) . ?
C51_3 C56_3 1.378(9) . ?
C52_3 C53_3 1.380(10) . ?
C52_3 H52_3 0.9500 . ?
C53_3 C54_3 1.369(10) . ?
C53_3 H53_3 0.9500 . ?
C54_3 C55_3 1.367(10) . ?
C54_3 H54_3 0.9500 . ?
C55_3 C56_3 1.388(9) . ?
C55_3 H55_3 0.9500 . ?
C56_3 H56_3 0.9500 . ?
C61_3 C62_3 1.375(9) . ?
C61_3 C66_3 1.389(9) . ?
C62_3 C63_3 1.382(9) . ?
C62_3 H62_3 0.9500 . ?
C63_3 C64_3 1.361(10) . ?
C63_3 H63_3 0.9500 . ?
C64_3 C65_3 1.376(10) . ?
C64_3 H64_3 0.9500 . ?
C65_3 C66_3 1.372(9) . ?
C65_3 H65_3 0.9500 . ?
C66_3 H66_3 0.9500 . ?
C71_3 C72_3 1.380(9) . ?
C71_3 C76_3 1.384(9) . ?
C72_3 C73_3 1.373(10) . ?
C72_3 H72_3 0.9500 . ?
C73_3 C74_3 1.384(10) . ?
C73_3 H73_3 0.9500 . ?
C74_3 C75_3 1.368(10) . ?
C74_3 H74_3 0.9500 . ?
C75_3 C76_3 1.388(10) . ?
C75_3 H75_3 0.9500 . ?
C76_3 H76_3 0.9500 . ?
C81_3 C82_3 1.385(9) . ?
C81_3 C86_3 1.390(9) . ?
C82_3 C83_3 1.375(10) . ?
C82_3 H82_3 0.9500 . ?
C83_3 C84_3 1.384(10) . ?
C83_3 H83_3 0.9500 . ?
C84_3 C85_3 1.368(10) . ?
C84_3 H84_3 0.9500 . ?
C85_3 C86_3 1.381(9) . ?
C85_3 H85_3 0.9500 . ?
C86_3 H86_3 0.9500 . ?
Al1_4 O1_4 1.721(6) . ?
Al1_4 O4_4 1.725(6) . ?
Al1_4 O3_4 1.730(6) . ?
Al1_4 O2_4 1.741(6) . ?
O1_4 C11_4 1.355(8) . ?
O2_4 C21_4 1.352(8) . ?
O3_4 C31_4 1.345(8) . ?
O4_4 C41_4 1.344(8) . ?
C11_4 C12_4 1.397(9) . ?
C11_4 C16_4 1.409(9) . ?
C12_4 C13_4 1.387(9) . ?
C12_4 C17_4 1.505(9) . ?
C13_4 C14_4 1.394(9) . ?
C13_4 H13_4 0.9500 . ?
C14_4 C15_4 1.383(9) . ?
C14_4 C18_4 1.534(10) . ?
C15_4 C16_4 1.391(9) . ?
C15_4 H15_4 0.9500 . ?
C16_4 C19_4 1.550(9) . ?
C17_4 C27_4 1.540(9) . ?
C17_4 H17A_4 0.9900 . ?
C17_4 H17B_4 0.9900 . ?
C18_4 C183_4 1.477(11) . ?
C18_4 C181_4 1.484(11) . ?
C18_4 C182_4 1.563(11) . ?
C19_4 C193_4 1.533(10) . ?
C19_4 C191_4 1.536(10) . ?
C19_4 C192_4 1.555(10) . ?
C21_4 C22_4 1.404(9) . ?
C21_4 C26_4 1.414(9) . ?
C22_4 C23_4 1.380(9) . ?
C22_4 C27_4 1.497(9) . ?
C23_4 C24_4 1.395(9) . ?
C23_4 H23_4 0.9500 . ?
C24_4 C25_4 1.384(9) . ?
C24_4 C28_4 1.542(9) . ?
C25_4 C26_4 1.396(9) . ?
C25_4 H25_4 0.9500 . ?
C26_4 C29_4 1.537(9) . ?
C27_4 H27A_4 0.9900 . ?
C27_4 H27B_4 0.9900 . ?
C28_4 C283_4 1.493(10) . ?
C28_4 C282_4 1.509(10) . ?
C28_4 C281_4 1.549(10) . ?
C29_4 C293_4 1.533(10) . ?
C29_4 C291_4 1.546(10) . ?
C29_4 C292_4 1.550(9) . ?
C31_4 C32_4 1.398(9) . ?
C31_4 C36_4 1.420(9) . ?
C32_4 C33_4 1.393(9) . ?
C32_4 C37_4 1.513(9) . ?
C33_4 C34_4 1.392(9) . ?
C33_4 H33_4 0.9500 . ?
C34_4 C35_4 1.387(9) . ?
C34_4 C38_4 1.549(10) . ?
C35_4 C36_4 1.401(9) . ?
C35_4 H35_4 0.9500 . ?
C36_4 C39_4 1.532(9) . ?
C37_4 C47_4 1.535(9) . ?
C37_4 H37A_4 0.9900 . ?
C37_4 H37B_4 0.9900 . ?
C38_4 C383_4 1.485(11) . ?
C38_4 C381_4 1.509(10) . ?
C38_4 C382_4 1.519(10) . ?
C39_4 C393_4 1.529(10) . ?
C39_4 C391_4 1.541(10) . ?
C39_4 C392_4 1.550(10) . ?
C41_4 C42_4 1.392(9) . ?
C41_4 C46_4 1.413(9) . ?
C42_4 C43_4 1.383(9) . ?
C42_4 C47_4 1.505(9) . ?
C43_4 C44_4 1.392(9) . ?
C43_4 H43_4 0.9500 . ?
C44_4 C45_4 1.386(9) . ?
C44_4 C48_4 1.531(9) . ?
C45_4 C46_4 1.387(9) . ?
C45_4 H45_4 0.9500 . ?
C46_4 C49_4 1.541(9) . ?
C47_4 H47A_4 0.9900 . ?
C47_4 H47B_4 0.9900 . ?
C48_4 C483_4 1.479(11) . ?
C48_4 C481_4 1.491(11) . ?
C48_4 C482_4 1.492(11) . ?
C49_4 C493_4 1.543(11) . ?
C49_4 C491_4 1.552(10) . ?
C49_4 C492_4 1.560(10) . ?
C181_4 H18A_4 0.9800 . ?
C181_4 H18B_4 0.9800 . ?
C181_4 H18C_4 0.9800 . ?
C182_4 H18D_4 0.9800 . ?
C182_4 H18E_4 0.9800 . ?
C182_4 H18F_4 0.9800 . ?
C183_4 C184_4 1.529(13) . ?
C183_4 H18G_4 0.9900 . ?
C183_4 H18H_4 0.9900 . ?
C184_4 H18I_4 0.9800 . ?
C184_4 H18J_4 0.9800 . ?
C184_4 H18K_4 0.9800 . ?
C191_4 H19A_4 0.9800 . ?
C191_4 H19B_4 0.9800 . ?
C191_4 H19C_4 0.9800 . ?
C192_4 H19D_4 0.9800 . ?
C192_4 H19E_4 0.9800 . ?
C192_4 H19F_4 0.9800 . ?
C193_4 C194_4 1.510(12) . ?
C193_4 H19G_4 0.9900 . ?
C193_4 H19H_4 0.9900 . ?
C194_4 H19I_4 0.9800 . ?
C194_4 H19J_4 0.9800 . ?
C194_4 H19K_4 0.9800 . ?
C281_4 H28A_4 0.9800 . ?
C281_4 H28B_4 0.9800 . ?
C281_4 H28C_4 0.9800 . ?
C282_4 H28D_4 0.9800 . ?
C282_4 H28E_4 0.9800 . ?
C282_4 H28F_4 0.9800 . ?
C283_4 C284_4 1.504(11) . ?
C283_4 H28G_4 0.9900 . ?
C283_4 H28H_4 0.9900 . ?
C284_4 H28I_4 0.9800 . ?
C284_4 H28J_4 0.9800 . ?
C284_4 H28K_4 0.9800 . ?
C291_4 H29A_4 0.9800 . ?
C291_4 H29B_4 0.9800 . ?
C291_4 H29C_4 0.9800 . ?
C292_4 H29D_4 0.9800 . ?
C292_4 H29E_4 0.9800 . ?
C292_4 H29F_4 0.9800 . ?
C293_4 C294_4 1.473(12) . ?
C293_4 H29G_4 0.9900 . ?
C293_4 H29H_4 0.9900 . ?
C294_4 H29I_4 0.9800 . ?
C294_4 H29J_4 0.9800 . ?
C294_4 H29K_4 0.9800 . ?
C381_4 H38A_4 0.9800 . ?
C381_4 H38B_4 0.9800 . ?
C381_4 H38C_4 0.9800 . ?
C382_4 H38D_4 0.9800 . ?
C382_4 H38E_4 0.9800 . ?
C382_4 H38F_4 0.9800 . ?
C383_4 C384_4 1.566(12) . ?
C383_4 H38G_4 0.9900 . ?
C383_4 H38H_4 0.9900 . ?
C384_4 H38I_4 0.9800 . ?
C384_4 H38J_4 0.9800 . ?
C384_4 H38K_4 0.9800 . ?
C391_4 H39A_4 0.9800 . ?
C391_4 H39B_4 0.9800 . ?
C391_4 H39C_4 0.9800 . ?
C392_4 H39D_4 0.9800 . ?
C392_4 H39E_4 0.9800 . ?
C392_4 H39F_4 0.9800 . ?
C393_4 C394_4 1.491(11) . ?
C393_4 H39G_4 0.9900 . ?
C393_4 H39H_4 0.9900 . ?
C394_4 H39I_4 0.9800 . ?
C394_4 H39J_4 0.9800 . ?
C394_4 H39K_4 0.9800 . ?
C481_4 H48A_4 0.9800 . ?
C481_4 H48B_4 0.9800 . ?
C481_4 H48C_4 0.9800 . ?
C482_4 H48D_4 0.9800 . ?
C482_4 H48E_4 0.9800 . ?
C482_4 H48F_4 0.9800 . ?
C483_4 C484_4 1.458(14) . ?
C483_4 H48G_4 0.9900 . ?
C483_4 H48H_4 0.9900 . ?
C484_4 H48I_4 0.9800 . ?
C484_4 H48J_4 0.9800 . ?
C484_4 H48K_4 0.9800 . ?
C491_4 H49A_4 0.9800 . ?
C491_4 H49B_4 0.9800 . ?
C491_4 H49C_4 0.9800 . ?
C492_4 H49D_4 0.9800 . ?
C492_4 H49E_4 0.9800 . ?
C492_4 H49F_4 0.9800 . ?
C493_4 C494_4 1.492(13) . ?
C493_4 H49G_4 0.9900 . ?
C493_4 H49H_4 0.9900 . ?
C494_4 H49I_4 0.9800 . ?
C494_4 H49J_4 0.9800 . ?
C494_4 H49K_4 0.9800 . ?
P1_4 C51_4 1.787(8) . ?
P1_4 C81_4 1.788(8) . ?
P1_4 C71_4 1.792(8) . ?
P1_4 C61_4 1.797(8) . ?
C51_4 C56_4 1.379(9) . ?
C51_4 C52_4 1.391(10) . ?
C52_4 C53_4 1.378(10) . ?
C52_4 H52_4 0.9500 . ?
C53_4 C54_4 1.369(11) . ?
C53_4 H53_4 0.9500 . ?
C54_4 C55_4 1.384(11) . ?
C54_4 H54_4 0.9500 . ?
C55_4 C56_4 1.377(10) . ?
C55_4 H55_4 0.9500 . ?
C56_4 H56_4 0.9500 . ?
C61_4 C66_4 1.377(9) . ?
C61_4 C62_4 1.390(9) . ?
C62_4 C63_4 1.378(10) . ?
C62_4 H62_4 0.9500 . ?
C63_4 C64_4 1.368(10) . ?
C63_4 H63_4 0.9500 . ?
C64_4 C65_4 1.369(10) . ?
C64_4 H64_4 0.9500 . ?
C65_4 C66_4 1.378(10) . ?
C65_4 H65_4 0.9500 . ?
C66_4 H66_4 0.9500 . ?
C71_4 C72_4 1.376(9) . ?
C71_4 C76_4 1.389(9) . ?
C72_4 C73_4 1.384(10) . ?
C72_4 H72_4 0.9500 . ?
C73_4 C74_4 1.363(10) . ?
C73_4 H73_4 0.9500 . ?
C74_4 C75_4 1.374(10) . ?
C74_4 H74_4 0.9500 . ?
C75_4 C76_4 1.392(10) . ?
C75_4 H75_4 0.9500 . ?
C76_4 H76_4 0.9500 . ?
C81_4 C82_4 1.372(10) . ?
C81_4 C86_4 1.395(10) . ?
C82_4 C83_4 1.383(10) . ?
C82_4 H82_4 0.9500 . ?
C83_4 C84_4 1.370(11) . ?
C83_4 H83_4 0.9500 . ?
C84_4 C85_4 1.357(11) . ?
C84_4 H84_4 0.9500 . ?
C85_4 C86_4 1.389(10) . ?
C85_4 H85_4 0.9500 . ?
C86_4 H86_4 0.9500 . ?

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
O1_1 Al1_1 O2_1 118.0(3) . . ?
O1_1 Al1_1 O3_1 106.4(3) . . ?
O2_1 Al1_1 O3_1 108.4(3) . . ?
O1_1 Al1_1 O4_1 104.8(3) . . ?
O2_1 Al1_1 O4_1 100.9(3) . . ?
O3_1 Al1_1 O4_1 118.9(3) . . ?
C11_1 O1_1 Al1_1 158.2(5) . . ?
C21_1 O2_1 Al1_1 144.0(5) . . ?
C31_1 O3_1 Al1_1 152.7(5) . . ?
C41_1 O4_1 Al1_1 143.0(5) . . ?
O1_1 C11_1 C12_1 119.2(6) . . ?
O1_1 C11_1 C16_1 121.0(6) . . ?
C12_1 C11_1 C16_1 119.7(7) . . ?
C13_1 C12_1 C11_1 119.0(7) . . ?
C13_1 C12_1 C17_1 122.2(7) . . ?
C11_1 C12_1 C17_1 118.8(7) . . ?
C12_1 C13_1 C14_1 123.5(7) . . ?
C12_1 C13_1 H13_1 118.2 . . ?
C14_1 C13_1 H13_1 118.2 . . ?
C13_1 C14_1 C15_1 116.2(7) . . ?
C13_1 C14_1 C18_1 122.6(7) . . ?
C15_1 C14_1 C18_1 121.2(7) . . ?
C14_1 C15_1 C16_1 124.2(7) . . ?
C14_1 C15_1 H15_1 117.9 . . ?
C16_1 C15_1 H15_1 117.9 . . ?
C15_1 C16_1 C11_1 117.3(7) . . ?
C15_1 C16_1 C19_1 121.2(7) . . ?
C11_1 C16_1 C19_1 121.5(7) . . ?
C12_1 C17_1 C27_1 112.1(6) . . ?
C12_1 C17_1 H17A_1 109.2 . . ?
C27_1 C17_1 H17A_1 109.2 . . ?
C12_1 C17_1 H17B_1 109.2 . . ?
C27_1 C17_1 H17B_1 109.2 . . ?
H17A_1 C17_1 H17B_1 107.9 . . ?
C183_1 C18_1 C182_1 110.5(8) . . ?
C183_1 C18_1 C181_1 106.2(8) . . ?
C182_1 C18_1 C181_1 106.0(8) . . ?
C183_1 C18_1 C14_1 110.5(8) . . ?
C182_1 C18_1 C14_1 113.1(7) . . ?
C181_1 C18_1 C14_1 110.3(7) . . ?
C193_1 C19_1 C191_1 106.4(8) . . ?
C193_1 C19_1 C16_1 111.3(7) . . ?
C191_1 C19_1 C16_1 111.1(7) . . ?
C193_1 C19_1 C192_1 108.0(7) . . ?
C191_1 C19_1 C192_1 108.6(8) . . ?
C16_1 C19_1 C192_1 111.2(7) . . ?
O2_1 C21_1 C22_1 119.0(6) . . ?
O2_1 C21_1 C26_1 120.8(6) . . ?
C22_1 C21_1 C26_1 120.2(6) . . ?
C23_1 C22_1 C21_1 119.0(7) . . ?
C23_1 C22_1 C27_1 120.4(7) . . ?
C21_1 C22_1 C27_1 120.4(6) . . ?
C24_1 C23_1 C22_1 123.4(7) . . ?
C24_1 C23_1 H23_1 118.3 . . ?
C22_1 C23_1 H23_1 118.3 . . ?
C23_1 C24_1 C25_1 115.8(7) . . ?
C23_1 C24_1 C28_1 122.7(7) . . ?
C25_1 C24_1 C28_1 121.4(7) . . ?
C24_1 C25_1 C26_1 124.9(7) . . ?
C24_1 C25_1 H25_1 117.5 . . ?
C26_1 C25_1 H25_1 117.5 . . ?
C25_1 C26_1 C21_1 116.6(6) . . ?
C25_1 C26_1 C29_1 122.0(7) . . ?
C21_1 C26_1 C29_1 121.4(6) . . ?
C22_1 C27_1 C17_1 116.2(7) . . ?
C22_1 C27_1 H27A_1 108.2 . . ?
C17_1 C27_1 H27A_1 108.2 . . ?
C22_1 C27_1 H27B_1 108.2 . . ?
C17_1 C27_1 H27B_1 108.2 . . ?
H27A_1 C27_1 H27B_1 107.4 . . ?
C281_1 C28_1 C283_1 108.7(11) . . ?
C281_1 C28_1 C282_1 108.1(12) . . ?
C283_1 C28_1 C282_1 106.5(12) . . ?
C281_1 C28_1 C24_1 113.1(8) . . ?
C283_1 C28_1 C24_1 110.7(8) . . ?
C282_1 C28_1 C24_1 109.5(8) . . ?
C26_1 C29_1 C293_1 111.1(7) . . ?
C26_1 C29_1 C291_1 110.8(7) . . ?
C293_1 C29_1 C291_1 110.6(7) . . ?
C26_1 C29_1 C292_1 111.7(6) . . ?
C293_1 C29_1 C292_1 106.7(7) . . ?
C291_1 C29_1 C292_1 105.7(7) . . ?
O3_1 C31_1 C32_1 119.4(6) . . ?
O3_1 C31_1 C36_1 120.5(6) . . ?
C32_1 C31_1 C36_1 120.1(6) . . ?
C33_1 C32_1 C31_1 118.7(6) . . ?
C33_1 C32_1 C37_1 120.9(7) . . ?
C31_1 C32_1 C37_1 120.3(6) . . ?
C32_1 C33_1 C34_1 123.3(7) . . ?
C32_1 C33_1 H33_1 118.4 . . ?
C34_1 C33_1 H33_1 118.4 . . ?
C35_1 C34_1 C33_1 115.6(7) . . ?
C35_1 C34_1 C38_1 120.5(7) . . ?
C33_1 C34_1 C38_1 123.8(7) . . ?
C36_1 C35_1 C34_1 124.8(7) . . ?
C36_1 C35_1 H35_1 117.6 . . ?
C34_1 C35_1 H35_1 117.6 . . ?
C35_1 C36_1 C31_1 117.2(6) . . ?
C35_1 C36_1 C39_1 120.4(7) . . ?
C31_1 C36_1 C39_1 122.4(6) . . ?
C32_1 C37_1 C47_1 114.5(6) . . ?
C32_1 C37_1 H37A_1 108.6 . . ?
C47_1 C37_1 H37A_1 108.6 . . ?
C32_1 C37_1 H37B_1 108.6 . . ?
C47_1 C37_1 H37B_1 108.6 . . ?
H37A_1 C37_1 H37B_1 107.6 . . ?
C383_1 C38_1 C381_1 103.0(12) . . ?
C383_1 C38_1 C382_1 111.8(11) . . ?
C381_1 C38_1 C382_1 108.4(11) . . ?
C383_1 C38_1 C34_1 108.1(10) . . ?
C381_1 C38_1 C34_1 111.2(8) . . ?
C382_1 C38_1 C34_1 113.8(8) . . ?
C393_1 C39_1 C36_1 109.4(7) . . ?
C393_1 C39_1 C392_1 107.8(7) . . ?
C36_1 C39_1 C392_1 111.6(7) . . ?
C393_1 C39_1 C391_1 111.3(7) . . ?
C36_1 C39_1 C391_1 110.3(7) . . ?
C392_1 C39_1 C391_1 106.4(7) . . ?
O4_1 C41_1 C42_1 119.1(6) . . ?
O4_1 C41_1 C46_1 120.9(6) . . ?
C42_1 C41_1 C46_1 120.1(6) . . ?
C43_1 C42_1 C41_1 119.8(6) . . ?
C43_1 C42_1 C47_1 120.2(7) . . ?
C41_1 C42_1 C47_1 119.9(6) . . ?
C42_1 C43_1 C44_1 122.3(7) . . ?
C42_1 C43_1 H43_1 118.9 . . ?
C44_1 C43_1 H43_1 118.9 . . ?
C45_1 C44_1 C43_1 116.3(6) . . ?
C45_1 C44_1 C48_1 122.7(7) . . ?
C43_1 C44_1 C48_1 120.7(7) . . ?
C46_1 C45_1 C44_1 125.4(7) . . ?
C46_1 C45_1 H45_1 117.3 . . ?
C44_1 C45_1 H45_1 117.3 . . ?
C45_1 C46_1 C41_1 116.2(6) . . ?
C45_1 C46_1 C49_1 122.0(6) . . ?
C41_1 C46_1 C49_1 121.6(6) . . ?
C42_1 C47_1 C37_1 115.6(7) . . ?
C42_1 C47_1 H47A_1 108.4 . . ?
C37_1 C47_1 H47A_1 108.4 . . ?
C42_1 C47_1 H47B_1 108.4 . . ?
C37_1 C47_1 H47B_1 108.4 . . ?
H47A_1 C47_1 H47B_1 107.4 . . ?
C483_1 C48_1 C481_1 111.4(8) . . ?
C483_1 C48_1 C44_1 112.0(7) . . ?
C481_1 C48_1 C44_1 112.1(7) . . ?
C483_1 C48_1 C482_1 104.4(8) . . ?
C481_1 C48_1 C482_1 108.6(7) . . ?
C44_1 C48_1 C482_1 108.0(7) . . ?
C491_1 C49_1 C46_1 111.8(7) . . ?
C491_1 C49_1 C492_1 108.1(7) . . ?
C46_1 C49_1 C492_1 108.7(6) . . ?
C491_1 C49_1 C493_1 108.4(7) . . ?
C46_1 C49_1 C493_1 113.2(6) . . ?
C492_1 C49_1 C493_1 106.4(7) . . ?
C18_1 C181_1 H18A_1 109.5 . . ?
C18_1 C181_1 H18B_1 109.5 . . ?
H18A_1 C181_1 H18B_1 109.5 . . ?
C18_1 C181_1 H18C_1 109.5 . . ?
H18A_1 C181_1 H18C_1 109.5 . . ?
H18B_1 C181_1 H18C_1 109.5 . . ?
C18_1 C182_1 H18D_1 109.5 . . ?
C18_1 C182_1 H18E_1 109.5 . . ?
H18D_1 C182_1 H18E_1 109.5 . . ?
C18_1 C182_1 H18F_1 109.5 . . ?
H18D_1 C182_1 H18F_1 109.5 . . ?
H18E_1 C182_1 H18F_1 109.5 . . ?
C18_1 C183_1 C184_1 114.9(11) . . ?
C18_1 C183_1 H18G_1 108.5 . . ?
C184_1 C183_1 H18G_1 108.5 . . ?
C18_1 C183_1 H18H_1 108.5 . . ?
C184_1 C183_1 H18H_1 108.5 . . ?
H18G_1 C183_1 H18H_1 107.5 . . ?
C183_1 C184_1 H18I_1 109.5 . . ?
C183_1 C184_1 H18J_1 109.5 . . ?
H18I_1 C184_1 H18J_1 109.5 . . ?
C183_1 C184_1 H18K_1 109.5 . . ?
H18I_1 C184_1 H18K_1 109.5 . . ?
H18J_1 C184_1 H18K_1 109.5 . . ?
C19_1 C191_1 H19A_1 109.5 . . ?
C19_1 C191_1 H19B_1 109.5 . . ?
H19A_1 C191_1 H19B_1 109.5 . . ?
C19_1 C191_1 H19C_1 109.5 . . ?
H19A_1 C191_1 H19C_1 109.5 . . ?
H19B_1 C191_1 H19C_1 109.5 . . ?
C19_1 C192_1 H19D_1 109.5 . . ?
C19_1 C192_1 H19E_1 109.5 . . ?
H19D_1 C192_1 H19E_1 109.5 . . ?
C19_1 C192_1 H19F_1 109.5 . . ?
H19D_1 C192_1 H19F_1 109.5 . . ?
H19E_1 C192_1 H19F_1 109.5 . . ?
C194_1 C193_1 C19_1 114.7(9) . . ?
C194_1 C193_1 H19G_1 108.6 . . ?
C19_1 C193_1 H19G_1 108.6 . . ?
C194_1 C193_1 H19H_1 108.6 . . ?
C19_1 C193_1 H19H_1 108.6 . . ?
H19G_1 C193_1 H19H_1 107.6 . . ?
C193_1 C194_1 H19I_1 109.5 . . ?
C193_1 C194_1 H19J_1 109.5 . . ?
H19I_1 C194_1 H19J_1 109.5 . . ?
C193_1 C194_1 H19K_1 109.5 . . ?
H19I_1 C194_1 H19K_1 109.5 . . ?
H19J_1 C194_1 H19K_1 109.5 . . ?
C28_1 C281_1 H28A_1 109.5 . . ?
C28_1 C281_1 H28B_1 109.5 . . ?
H28A_1 C281_1 H28B_1 109.5 . . ?
C28_1 C281_1 H28C_1 109.5 . . ?
H28A_1 C281_1 H28C_1 109.5 . . ?
H28B_1 C281_1 H28C_1 109.5 . . ?
C28_1 C282_1 H28D_1 109.5 . . ?
C28_1 C282_1 H28E_1 109.5 . . ?
H28D_1 C282_1 H28E_1 109.5 . . ?
C28_1 C282_1 H28F_1 109.5 . . ?
H28D_1 C282_1 H28F_1 109.5 . . ?
H28E_1 C282_1 H28F_1 109.5 . . ?
C28_1 C283_1 C284_1 104.1(14) . . ?
C28_1 C283_1 H28G_1 110.9 . . ?
C284_1 C283_1 H28G_1 110.9 . . ?
C28_1 C283_1 H28H_1 110.9 . . ?
C284_1 C283_1 H28H_1 110.9 . . ?
H28G_1 C283_1 H28H_1 108.9 . . ?
C283_1 C284_1 H28I_1 109.5 . . ?
C283_1 C284_1 H28J_1 109.5 . . ?
H28I_1 C284_1 H28J_1 109.5 . . ?
C283_1 C284_1 H28K_1 109.5 . . ?
H28I_1 C284_1 H28K_1 109.5 . . ?
H28J_1 C284_1 H28K_1 109.5 . . ?
C29_1 C291_1 H29A_1 109.5 . . ?
C29_1 C291_1 H29B_1 109.5 . . ?
H29A_1 C291_1 H29B_1 109.5 . . ?
C29_1 C291_1 H29C_1 109.5 . . ?
H29A_1 C291_1 H29C_1 109.5 . . ?
H29B_1 C291_1 H29C_1 109.5 . . ?
C29_1 C292_1 H29D_1 109.5 . . ?
C29_1 C292_1 H29E_1 109.5 . . ?
H29D_1 C292_1 H29E_1 109.5 . . ?
C29_1 C292_1 H29F_1 109.5 . . ?
H29D_1 C292_1 H29F_1 109.5 . . ?
H29E_1 C292_1 H29F_1 109.5 . . ?
C294_1 C293_1 C29_1 114.6(9) . . ?
C294_1 C293_1 H29G_1 108.6 . . ?
C29_1 C293_1 H29G_1 108.6 . . ?
C294_1 C293_1 H29H_1 108.6 . . ?
C29_1 C293_1 H29H_1 108.6 . . ?
H29G_1 C293_1 H29H_1 107.6 . . ?
C293_1 C294_1 H29I_1 109.5 . . ?
C293_1 C294_1 H29J_1 109.5 . . ?
H29I_1 C294_1 H29J_1 109.5 . . ?
C293_1 C294_1 H29K_1 109.5 . . ?
H29I_1 C294_1 H29K_1 109.5 . . ?
H29J_1 C294_1 H29K_1 109.5 . . ?
C38_1 C381_1 H38A_1 109.5 . . ?
C38_1 C381_1 H38B_1 109.5 . . ?
H38A_1 C381_1 H38B_1 109.5 . . ?
C38_1 C381_1 H38C_1 109.5 . . ?
H38A_1 C381_1 H38C_1 109.5 . . ?
H38B_1 C381_1 H38C_1 109.5 . . ?
C38_1 C382_1 H38D_1 109.5 . . ?
C38_1 C382_1 H38E_1 109.5 . . ?
H38D_1 C382_1 H38E_1 109.5 . . ?
C38_1 C382_1 H38F_1 109.5 . . ?
H38D_1 C382_1 H38F_1 109.5 . . ?
H38E_1 C382_1 H38F_1 109.5 . . ?
C384_1 C383_1 C38_1 129.3(17) . . ?
C384_1 C383_1 H38G_1 104.9 . . ?
C38_1 C383_1 H38G_1 104.9 . . ?
C384_1 C383_1 H38H_1 104.9 . . ?
C38_1 C383_1 H38H_1 104.9 . . ?
H38G_1 C383_1 H38H_1 105.8 . . ?
C383_1 C384_1 H38I_1 109.5 . . ?
C383_1 C384_1 H38J_1 109.5 . . ?
H38I_1 C384_1 H38J_1 109.5 . . ?
C383_1 C384_1 H38K_1 109.5 . . ?
H38I_1 C384_1 H38K_1 109.5 . . ?
H38J_1 C384_1 H38K_1 109.5 . . ?
C39_1 C391_1 H39A_1 109.5 . . ?
C39_1 C391_1 H39B_1 109.5 . . ?
H39A_1 C391_1 H39B_1 109.5 . . ?
C39_1 C391_1 H39C_1 109.5 . . ?
H39A_1 C391_1 H39C_1 109.5 . . ?
H39B_1 C391_1 H39C_1 109.5 . . ?
C39_1 C392_1 H39D_1 109.5 . . ?
C39_1 C392_1 H39E_1 109.5 . . ?
H39D_1 C392_1 H39E_1 109.5 . . ?
C39_1 C392_1 H39F_1 109.5 . . ?
H39D_1 C392_1 H39F_1 109.5 . . ?
H39E_1 C392_1 H39F_1 109.5 . . ?
C394_1 C393_1 C39_1 115.1(10) . . ?
C394_1 C393_1 H39G_1 108.5 . . ?
C39_1 C393_1 H39G_1 108.5 . . ?
C394_1 C393_1 H39H_1 108.5 . . ?
C39_1 C393_1 H39H_1 108.5 . . ?
H39G_1 C393_1 H39H_1 107.5 . . ?
C393_1 C394_1 H39I_1 109.5 . . ?
C393_1 C394_1 H39J_1 109.5 . . ?
H39I_1 C394_1 H39J_1 109.5 . . ?
C393_1 C394_1 H39K_1 109.5 . . ?
H39I_1 C394_1 H39K_1 109.5 . . ?
H39J_1 C394_1 H39K_1 109.5 . . ?
C48_1 C481_1 H48A_1 109.5 . . ?
C48_1 C481_1 H48B_1 109.5 . . ?
H48A_1 C481_1 H48B_1 109.5 . . ?
C48_1 C481_1 H48C_1 109.5 . . ?
H48A_1 C481_1 H48C_1 109.5 . . ?
H48B_1 C481_1 H48C_1 109.5 . . ?
C48_1 C482_1 H48D_1 109.5 . . ?
C48_1 C482_1 H48E_1 109.5 . . ?
H48D_1 C482_1 H48E_1 109.5 . . ?
C48_1 C482_1 H48F_1 109.5 . . ?
H48D_1 C482_1 H48F_1 109.5 . . ?
H48E_1 C482_1 H48F_1 109.5 . . ?
C484_1 C483_1 C48_1 111.9(10) . . ?
C484_1 C483_1 H48G_1 109.2 . . ?
C48_1 C483_1 H48G_1 109.2 . . ?
C484_1 C483_1 H48H_1 109.2 . . ?
C48_1 C483_1 H48H_1 109.2 . . ?
H48G_1 C483_1 H48H_1 107.9 . . ?
C483_1 C484_1 H48I_1 109.5 . . ?
C483_1 C484_1 H48J_1 109.5 . . ?
H48I_1 C484_1 H48J_1 109.5 . . ?
C483_1 C484_1 H48K_1 109.5 . . ?
H48I_1 C484_1 H48K_1 109.5 . . ?
H48J_1 C484_1 H48K_1 109.5 . . ?
C49_1 C491_1 H49A_1 109.5 . . ?
C49_1 C491_1 H49B_1 109.5 . . ?
H49A_1 C491_1 H49B_1 109.5 . . ?
C49_1 C491_1 H49C_1 109.5 . . ?
H49A_1 C491_1 H49C_1 109.5 . . ?
H49B_1 C491_1 H49C_1 109.5 . . ?
C49_1 C492_1 H49D_1 109.5 . . ?
C49_1 C492_1 H49E_1 109.5 . . ?
H49D_1 C492_1 H49E_1 109.5 . . ?
C49_1 C492_1 H49F_1 109.5 . . ?
H49D_1 C492_1 H49F_1 109.5 . . ?
H49E_1 C492_1 H49F_1 109.5 . . ?
C494_1 C493_1 C49_1 117.6(7) . . ?
C494_1 C493_1 H49G_1 107.9 . . ?
C49_1 C493_1 H49G_1 107.9 . . ?
C494_1 C493_1 H49H_1 107.9 . . ?
C49_1 C493_1 H49H_1 107.9 . . ?
H49G_1 C493_1 H49H_1 107.2 . . ?
C493_1 C494_1 H49I_1 109.5 . . ?
C493_1 C494_1 H49J_1 109.5 . . ?
H49I_1 C494_1 H49J_1 109.5 . . ?
C493_1 C494_1 H49K_1 109.5 . . ?
H49I_1 C494_1 H49K_1 109.5 . . ?
H49J_1 C494_1 H49K_1 109.5 . . ?
C61_1 P1_1 C71_1 109.7(4) . . ?
C61_1 P1_1 C51_1 110.8(4) . . ?
C71_1 P1_1 C51_1 108.4(4) . . ?
C61_1 P1_1 C81_1 108.7(4) . . ?
C71_1 P1_1 C81_1 108.2(4) . . ?
C51_1 P1_1 C81_1 111.2(4) . . ?
C56_1 C51_1 C52_1 119.2(8) . . ?
C56_1 C51_1 P1_1 121.6(7) . . ?
C52_1 C51_1 P1_1 119.2(7) . . ?
C53_1 C52_1 C51_1 120.5(10) . . ?
C53_1 C52_1 H52_1 119.7 . . ?
C51_1 C52_1 H52_1 119.7 . . ?
C54_1 C53_1 C52_1 120.0(11) . . ?
C54_1 C53_1 H53_1 120.0 . . ?
C52_1 C53_1 H53_1 120.0 . . ?
C53_1 C54_1 C55_1 119.6(11) . . ?
C53_1 C54_1 H54_1 120.2 . . ?
C55_1 C54_1 H54_1 120.2 . . ?
C54_1 C55_1 C56_1 121.2(11) . . ?
C54_1 C55_1 H55_1 119.4 . . ?
C56_1 C55_1 H55_1 119.4 . . ?
C51_1 C56_1 C55_1 119.3(10) . . ?
C51_1 C56_1 H56_1 120.4 . . ?
C55_1 C56_1 H56_1 120.4 . . ?
C62_1 C61_1 C66_1 119.3(7) . . ?
C62_1 C61_1 P1_1 120.8(6) . . ?
C66_1 C61_1 P1_1 119.7(6) . . ?
C63_1 C62_1 C61_1 120.3(8) . . ?
C63_1 C62_1 H62_1 119.8 . . ?
C61_1 C62_1 H62_1 119.8 . . ?
C64_1 C63_1 C62_1 119.4(8) . . ?
C64_1 C63_1 H63_1 120.3 . . ?
C62_1 C63_1 H63_1 120.3 . . ?
C63_1 C64_1 C65_1 120.8(8) . . ?
C63_1 C64_1 H64_1 119.6 . . ?
C65_1 C64_1 H64_1 119.6 . . ?
C64_1 C65_1 C66_1 120.2(8) . . ?
C64_1 C65_1 H65_1 119.9 . . ?
C66_1 C65_1 H65_1 119.9 . . ?
C65_1 C66_1 C61_1 119.9(8) . . ?
C65_1 C66_1 H66_1 120.0 . . ?
C61_1 C66_1 H66_1 120.0 . . ?
C76_1 C71_1 C72_1 118.7(7) . . ?
C76_1 C71_1 P1_1 120.9(6) . . ?
C72_1 C71_1 P1_1 120.3(6) . . ?
C73_1 C72_1 C71_1 120.0(8) . . ?
C73_1 C72_1 H72_1 120.0 . . ?
C71_1 C72_1 H72_1 120.0 . . ?
C74_1 C73_1 C72_1 120.3(9) . . ?
C74_1 C73_1 H73_1 119.8 . . ?
C72_1 C73_1 H73_1 119.8 . . ?
C73_1 C74_1 C75_1 120.1(9) . . ?
C73_1 C74_1 H74_1 119.9 . . ?
C75_1 C74_1 H74_1 119.9 . . ?
C74_1 C75_1 C76_1 119.6(9) . . ?
C74_1 C75_1 H75_1 120.2 . . ?
C76_1 C75_1 H75_1 120.2 . . ?
C75_1 C76_1 C71_1 121.3(8) . . ?
C75_1 C76_1 H76_1 119.4 . . ?
C71_1 C76_1 H76_1 119.4 . . ?
C82_1 C81_1 C86_1 118.6(7) . . ?
C82_1 C81_1 P1_1 121.3(6) . . ?
C86_1 C81_1 P1_1 119.6(6) . . ?
C81_1 C82_1 C83_1 119.7(8) . . ?
C81_1 C82_1 H82_1 120.1 . . ?
C83_1 C82_1 H82_1 120.1 . . ?
C84_1 C83_1 C82_1 121.0(8) . . ?
C84_1 C83_1 H83_1 119.5 . . ?
C82_1 C83_1 H83_1 119.5 . . ?
C85_1 C84_1 C83_1 119.9(9) . . ?
C85_1 C84_1 H84_1 120.1 . . ?
C83_1 C84_1 H84_1 120.1 . . ?
C84_1 C85_1 C86_1 119.0(9) . . ?
C84_1 C85_1 H85_1 120.5 . . ?
C86_1 C85_1 H85_1 120.5 . . ?
C81_1 C86_1 C85_1 121.8(8) . . ?
C81_1 C86_1 H86_1 119.1 . . ?
C85_1 C86_1 H86_1 119.1 . . ?
O1_2 Al1_2 O4_2 104.4(3) . . ?
O1_2 Al1_2 O2_2 118.6(3) . . ?
O4_2 Al1_2 O2_2 106.2(3) . . ?
O1_2 Al1_2 O3_2 99.8(3) . . ?
O4_2 Al1_2 O3_2 119.9(3) . . ?
O2_2 Al1_2 O3_2 108.7(3) . . ?
C11_2 O1_2 Al1_2 145.9(6) . . ?
C21_2 O2_2 Al1_2 152.7(5) . . ?
C31_2 O3_2 Al1_2 145.7(6) . . ?
C41_2 O4_2 Al1_2 153.2(6) . . ?
O1_2 C11_2 C12_2 118.6(7) . . ?
O1_2 C11_2 C16_2 121.7(7) . . ?
C12_2 C11_2 C16_2 119.5(7) . . ?
C13_2 C12_2 C11_2 119.4(7) . . ?
C13_2 C12_2 C17_2 120.7(7) . . ?
C11_2 C12_2 C17_2 119.8(7) . . ?
C12_2 C13_2 C14_2 122.5(8) . . ?
C12_2 C13_2 H13_2 118.8 . . ?
C14_2 C13_2 H13_2 118.8 . . ?
C15_2 C14_2 C13_2 116.7(7) . . ?
C15_2 C14_2 C18_2 122.4(8) . . ?
C13_2 C14_2 C18_2 120.8(8) . . ?
C14_2 C15_2 C16_2 123.7(8) . . ?
C14_2 C15_2 H15_2 118.2 . . ?
C16_2 C15_2 H15_2 118.2 . . ?
C15_2 C16_2 C11_2 118.2(7) . . ?
C15_2 C16_2 C19_2 119.8(7) . . ?
C11_2 C16_2 C19_2 121.9(7) . . ?
C12_2 C17_2 C27_2 114.6(7) . . ?
C12_2 C17_2 H17A_2 108.6 . . ?
C27_2 C17_2 H17A_2 108.6 . . ?
C12_2 C17_2 H17B_2 108.6 . . ?
C27_2 C17_2 H17B_2 108.6 . . ?
H17A_2 C17_2 H17B_2 107.6 . . ?
C183_2 C18_2 C181_2 109.7(9) . . ?
C183_2 C18_2 C14_2 109.7(9) . . ?
C181_2 C18_2 C14_2 112.9(8) . . ?
C183_2 C18_2 C182_2 103.8(10) . . ?
C181_2 C18_2 C182_2 110.0(9) . . ?
C14_2 C18_2 C182_2 110.3(8) . . ?
C193_2 C19_2 C16_2 109.7(10) . . ?
C193_2 C19_2 C191_2 108.9(10) . . ?
C16_2 C19_2 C191_2 111.4(8) . . ?
C193_2 C19_2 C192_2 109.2(11) . . ?
C16_2 C19_2 C192_2 112.6(9) . . ?
C191_2 C19_2 C192_2 104.8(10) . . ?
O2_2 C21_2 C22_2 120.4(7) . . ?
O2_2 C21_2 C26_2 120.4(7) . . ?
C22_2 C21_2 C26_2 119.2(7) . . ?
C23_2 C22_2 C21_2 120.1(7) . . ?
C23_2 C22_2 C27_2 121.0(7) . . ?
C21_2 C22_2 C27_2 118.9(7) . . ?
C22_2 C23_2 C24_2 121.9(7) . . ?
C22_2 C23_2 H23_2 119.1 . . ?
C24_2 C23_2 H23_2 119.1 . . ?
C25_2 C24_2 C23_2 117.0(7) . . ?
C25_2 C24_2 C28_2 119.5(7) . . ?
C23_2 C24_2 C28_2 123.4(7) . . ?
C24_2 C25_2 C26_2 124.2(8) . . ?
C24_2 C25_2 H25_2 117.9 . . ?
C26_2 C25_2 H25_2 117.9 . . ?
C25_2 C26_2 C21_2 117.4(7) . . ?
C25_2 C26_2 C29_2 119.7(7) . . ?
C21_2 C26_2 C29_2 122.8(7) . . ?
C22_2 C27_2 C17_2 113.6(7) . . ?
C22_2 C27_2 H27A_2 108.8 . . ?
C17_2 C27_2 H27A_2 108.8 . . ?
C22_2 C27_2 H27B_2 108.8 . . ?
C17_2 C27_2 H27B_2 108.8 . . ?
H27A_2 C27_2 H27B_2 107.7 . . ?
C283_2 C28_2 C281_2 113.6(11) . . ?
C283_2 C28_2 C282_2 99.8(11) . . ?
C281_2 C28_2 C282_2 106.3(10) . . ?
C283_2 C28_2 C24_2 113.5(9) . . ?
C281_2 C28_2 C24_2 113.6(8) . . ?
C282_2 C28_2 C24_2 108.7(9) . . ?
C293_2 C29_2 C291_2 108.5(7) . . ?
C293_2 C29_2 C26_2 107.4(6) . . ?
C291_2 C29_2 C26_2 110.9(7) . . ?
C293_2 C29_2 C292_2 112.0(7) . . ?
C291_2 C29_2 C292_2 106.6(7) . . ?
C26_2 C29_2 C292_2 111.5(7) . . ?
O3_2 C31_2 C32_2 118.8(7) . . ?
O3_2 C31_2 C36_2 121.1(7) . . ?
C32_2 C31_2 C36_2 120.0(7) . . ?
C33_2 C32_2 C31_2 119.7(7) . . ?
C33_2 C32_2 C37_2 121.1(7) . . ?
C31_2 C32_2 C37_2 119.1(7) . . ?
C34_2 C33_2 C32_2 122.2(7) . . ?
C34_2 C33_2 H33_2 118.9 . . ?
C32_2 C33_2 H33_2 118.9 . . ?
C33_2 C34_2 C35_2 117.1(7) . . ?
C33_2 C34_2 C38_2 122.1(7) . . ?
C35_2 C34_2 C38_2 120.8(7) . . ?
C34_2 C35_2 C36_2 123.8(7) . . ?
C34_2 C35_2 H35_2 118.1 . . ?
C36_2 C35_2 H35_2 118.1 . . ?
C35_2 C36_2 C31_2 117.2(7) . . ?
C35_2 C36_2 C39_2 121.5(7) . . ?
C31_2 C36_2 C39_2 121.2(7) . . ?
C32_2 C37_2 C47_2 115.4(7) . . ?
C32_2 C37_2 H37A_2 108.4 . . ?
C47_2 C37_2 H37A_2 108.4 . . ?
C32_2 C37_2 H37B_2 108.4 . . ?
C47_2 C37_2 H37B_2 108.4 . . ?
H37A_2 C37_2 H37B_2 107.5 . . ?
C383_2 C38_2 C382_2 107.3(12) . . ?
C383_2 C38_2 C381_2 106.4(12) . . ?
C382_2 C38_2 C381_2 104.9(10) . . ?
C383_2 C38_2 C34_2 112.6(8) . . ?
C382_2 C38_2 C34_2 113.1(8) . . ?
C381_2 C38_2 C34_2 112.0(8) . . ?
C393_2 C39_2 C36_2 110.7(7) . . ?
C393_2 C39_2 C392_2 108.3(7) . . ?
C36_2 C39_2 C392_2 111.9(7) . . ?
C393_2 C39_2 C391_2 110.9(8) . . ?
C36_2 C39_2 C391_2 108.6(7) . . ?
C392_2 C39_2 C391_2 106.3(8) . . ?
O4_2 C41_2 C42_2 119.0(7) . . ?
O4_2 C41_2 C46_2 121.8(7) . . ?
C42_2 C41_2 C46_2 119.2(7) . . ?
C43_2 C42_2 C41_2 120.2(7) . . ?
C43_2 C42_2 C47_2 120.1(7) . . ?
C41_2 C42_2 C47_2 119.4(7) . . ?
C42_2 C43_2 C44_2 122.3(8) . . ?
C42_2 C43_2 H43_2 118.8 . . ?
C44_2 C43_2 H43_2 118.8 . . ?
C43_2 C44_2 C45_2 116.1(8) . . ?
C43_2 C44_2 C48_2 121.5(8) . . ?
C45_2 C44_2 C48_2 122.4(8) . . ?
C44_2 C45_2 C46_2 124.6(8) . . ?
C44_2 C45_2 H45_2 117.7 . . ?
C46_2 C45_2 H45_2 117.7 . . ?
C45_2 C46_2 C41_2 117.4(7) . . ?
C45_2 C46_2 C49_2 120.7(8) . . ?
C41_2 C46_2 C49_2 121.8(7) . . ?
C42_2 C47_2 C37_2 110.2(7) . . ?
C42_2 C47_2 H47A_2 109.6 . . ?
C37_2 C47_2 H47A_2 109.6 . . ?
C42_2 C47_2 H47B_2 109.6 . . ?
C37_2 C47_2 H47B_2 109.6 . . ?
H47A_2 C47_2 H47B_2 108.1 . . ?
C483_2 C48_2 C482_2 112.5(11) . . ?
C483_2 C48_2 C44_2 110.0(9) . . ?
C482_2 C48_2 C44_2 113.1(9) . . ?
C483_2 C48_2 C481_2 102.4(11) . . ?
C482_2 C48_2 C481_2 107.2(10) . . ?
C44_2 C48_2 C481_2 111.0(9) . . ?
C493_2 C49_2 C491_2 108.8(9) . . ?
C493_2 C49_2 C46_2 111.7(9) . . ?
C491_2 C49_2 C46_2 110.1(8) . . ?
C493_2 C49_2 C492_2 107.9(9) . . ?
C491_2 C49_2 C492_2 106.0(9) . . ?
C46_2 C49_2 C492_2 112.1(8) . . ?
C18_2 C181_2 H18A_2 109.5 . . ?
C18_2 C181_2 H18B_2 109.5 . . ?
H18A_2 C181_2 H18B_2 109.5 . . ?
C18_2 C181_2 H18C_2 109.5 . . ?
H18A_2 C181_2 H18C_2 109.5 . . ?
H18B_2 C181_2 H18C_2 109.5 . . ?
C18_2 C182_2 H18D_2 109.5 . . ?
C18_2 C182_2 H18E_2 109.5 . . ?
H18D_2 C182_2 H18E_2 109.5 . . ?
C18_2 C182_2 H18F_2 109.5 . . ?
H18D_2 C182_2 H18F_2 109.5 . . ?
H18E_2 C182_2 H18F_2 109.5 . . ?
C18_2 C183_2 C184_2 111.2(12) . . ?
C18_2 C183_2 H18G_2 109.4 . . ?
C184_2 C183_2 H18G_2 109.4 . . ?
C18_2 C183_2 H18H_2 109.4 . . ?
C184_2 C183_2 H18H_2 109.4 . . ?
H18G_2 C183_2 H18H_2 108.0 . . ?
C183_2 C184_2 H18I_2 109.5 . . ?
C183_2 C184_2 H18J_2 109.5 . . ?
H18I_2 C184_2 H18J_2 109.5 . . ?
C183_2 C184_2 H18K_2 109.5 . . ?
H18I_2 C184_2 H18K_2 109.5 . . ?
H18J_2 C184_2 H18K_2 109.5 . . ?
C19_2 C191_2 H19A_2 109.5 . . ?
C19_2 C191_2 H19B_2 109.5 . . ?
H19A_2 C191_2 H19B_2 109.5 . . ?
C19_2 C191_2 H19C_2 109.5 . . ?
H19A_2 C191_2 H19C_2 109.5 . . ?
H19B_2 C191_2 H19C_2 109.5 . . ?
C19_2 C192_2 H19D_2 109.5 . . ?
C19_2 C192_2 H19E_2 109.5 . . ?
H19D_2 C192_2 H19E_2 109.5 . . ?
C19_2 C192_2 H19F_2 109.5 . . ?
H19D_2 C192_2 H19F_2 109.5 . . ?
H19E_2 C192_2 H19F_2 109.5 . . ?
C194_2 C193_2 C19_2 123.0(18) . . ?
C194_2 C193_2 H19G_2 106.6 . . ?
C19_2 C193_2 H19G_2 106.6 . . ?
C194_2 C193_2 H19H_2 106.6 . . ?
C19_2 C193_2 H19H_2 106.6 . . ?
H19G_2 C193_2 H19H_2 106.5 . . ?
C193_2 C194_2 H19I_2 109.5 . . ?
C193_2 C194_2 H19J_2 109.5 . . ?
H19I_2 C194_2 H19J_2 109.5 . . ?
C193_2 C194_2 H19K_2 109.5 . . ?
H19I_2 C194_2 H19K_2 109.5 . . ?
H19J_2 C194_2 H19K_2 109.5 . . ?
C28_2 C281_2 H28A_2 109.5 . . ?
C28_2 C281_2 H28B_2 109.5 . . ?
H28A_2 C281_2 H28B_2 109.5 . . ?
C28_2 C281_2 H28C_2 109.5 . . ?
H28A_2 C281_2 H28C_2 109.5 . . ?
H28B_2 C281_2 H28C_2 109.5 . . ?
C28_2 C282_2 H28D_2 109.5 . . ?
C28_2 C282_2 H28E_2 109.5 . . ?
H28D_2 C282_2 H28E_2 109.5 . . ?
C28_2 C282_2 H28F_2 109.5 . . ?
H28D_2 C282_2 H28F_2 109.5 . . ?
H28E_2 C282_2 H28F_2 109.5 . . ?
C28_2 C283_2 C284_2 115.9(14) . . ?
C28_2 C283_2 H28G_2 108.3 . . ?
C284_2 C283_2 H28G_2 108.3 . . ?
C28_2 C283_2 H28H_2 108.3 . . ?
C284_2 C283_2 H28H_2 108.3 . . ?
H28G_2 C283_2 H28H_2 107.4 . . ?
C283_2 C284_2 H28I_2 109.5 . . ?
C283_2 C284_2 H28J_2 109.5 . . ?
H28I_2 C284_2 H28J_2 109.5 . . ?
C283_2 C284_2 H28K_2 109.5 . . ?
H28I_2 C284_2 H28K_2 109.5 . . ?
H28J_2 C284_2 H28K_2 109.5 . . ?
C29_2 C291_2 H29A_2 109.5 . . ?
C29_2 C291_2 H29B_2 109.5 . . ?
H29A_2 C291_2 H29B_2 109.5 . . ?
C29_2 C291_2 H29C_2 109.5 . . ?
H29A_2 C291_2 H29C_2 109.5 . . ?
H29B_2 C291_2 H29C_2 109.5 . . ?
C29_2 C292_2 H29D_2 109.5 . . ?
C29_2 C292_2 H29E_2 109.5 . . ?
H29D_2 C292_2 H29E_2 109.5 . . ?
C29_2 C292_2 H29F_2 109.5 . . ?
H29D_2 C292_2 H29F_2 109.5 . . ?
H29E_2 C292_2 H29F_2 109.5 . . ?
C294_2 C293_2 C29_2 113.5(8) . . ?
C294_2 C293_2 H29G_2 108.9 . . ?
C29_2 C293_2 H29G_2 108.9 . . ?
C294_2 C293_2 H29H_2 108.9 . . ?
C29_2 C293_2 H29H_2 108.9 . . ?
H29G_2 C293_2 H29H_2 107.7 . . ?
C293_2 C294_2 H29I_2 109.5 . . ?
C293_2 C294_2 H29J_2 109.5 . . ?
H29I_2 C294_2 H29J_2 109.5 . . ?
C293_2 C294_2 H29K_2 109.5 . . ?
H29I_2 C294_2 H29K_2 109.5 . . ?
H29J_2 C294_2 H29K_2 109.5 . . ?
C38_2 C381_2 H38A_2 109.5 . . ?
C38_2 C381_2 H38B_2 109.5 . . ?
H38A_2 C381_2 H38B_2 109.5 . . ?
C38_2 C381_2 H38C_2 109.5 . . ?
H38A_2 C381_2 H38C_2 109.5 . . ?
H38B_2 C381_2 H38C_2 109.5 . . ?
C38_2 C382_2 H38D_2 109.5 . . ?
C38_2 C382_2 H38E_2 109.5 . . ?
H38D_2 C382_2 H38E_2 109.5 . . ?
C38_2 C382_2 H38F_2 109.5 . . ?
H38D_2 C382_2 H38F_2 109.5 . . ?
H38E_2 C382_2 H38F_2 109.5 . . ?
C384_2 C383_2 C38_2 135.3(12) . . ?
C384_2 C383_2 H38G_2 103.3 . . ?
C38_2 C383_2 H38G_2 103.3 . . ?
C384_2 C383_2 H38H_2 103.3 . . ?
C38_2 C383_2 H38H_2 103.3 . . ?
H38G_2 C383_2 H38H_2 105.2 . . ?
C383_2 C384_2 H38I_2 109.5 . . ?
C383_2 C384_2 H38J_2 109.5 . . ?
H38I_2 C384_2 H38J_2 109.5 . . ?
C383_2 C384_2 H38K_2 109.5 . . ?
H38I_2 C384_2 H38K_2 109.5 . . ?
H38J_2 C384_2 H38K_2 109.5 . . ?
C39_2 C391_2 H39A_2 109.5 . . ?
C39_2 C391_2 H39B_2 109.5 . . ?
H39A_2 C391_2 H39B_2 109.5 . . ?
C39_2 C391_2 H39C_2 109.5 . . ?
H39A_2 C391_2 H39C_2 109.5 . . ?
H39B_2 C391_2 H39C_2 109.5 . . ?
C39_2 C392_2 H39D_2 109.5 . . ?
C39_2 C392_2 H39E_2 109.5 . . ?
H39D_2 C392_2 H39E_2 109.5 . . ?
C39_2 C392_2 H39F_2 109.5 . . ?
H39D_2 C392_2 H39F_2 109.5 . . ?
H39E_2 C392_2 H39F_2 109.5 . . ?
C394_2 C393_2 C39_2 116.3(8) . . ?
C394_2 C393_2 H39G_2 108.2 . . ?
C39_2 C393_2 H39G_2 108.2 . . ?
C394_2 C393_2 H39H_2 108.2 . . ?
C39_2 C393_2 H39H_2 108.2 . . ?
H39G_2 C393_2 H39H_2 107.4 . . ?
C393_2 C394_2 H39I_2 109.5 . . ?
C393_2 C394_2 H39J_2 109.5 . . ?
H39I_2 C394_2 H39J_2 109.5 . . ?
C393_2 C394_2 H39K_2 109.5 . . ?
H39I_2 C394_2 H39K_2 109.5 . . ?
H39J_2 C394_2 H39K_2 109.5 . . ?
C48_2 C481_2 H48A_2 109.5 . . ?
C48_2 C481_2 H48B_2 109.5 . . ?
H48A_2 C481_2 H48B_2 109.5 . . ?
C48_2 C481_2 H48C_2 109.5 . . ?
H48A_2 C481_2 H48C_2 109.5 . . ?
H48B_2 C481_2 H48C_2 109.5 . . ?
C48_2 C482_2 H48D_2 109.5 . . ?
C48_2 C482_2 H48E_2 109.5 . . ?
H48D_2 C482_2 H48E_2 109.5 . . ?
C48_2 C482_2 H48F_2 109.5 . . ?
H48D_2 C482_2 H48F_2 109.5 . . ?
H48E_2 C482_2 H48F_2 109.5 . . ?
C48_2 C483_2 C484_2 113.6(13) . . ?
C48_2 C483_2 H48G_2 108.8 . . ?
C484_2 C483_2 H48G_2 108.8 . . ?
C48_2 C483_2 H48H_2 108.8 . . ?
C484_2 C483_2 H48H_2 108.8 . . ?
H48G_2 C483_2 H48H_2 107.7 . . ?
C483_2 C484_2 H48I_2 109.5 . . ?
C483_2 C484_2 H48J_2 109.5 . . ?
H48I_2 C484_2 H48J_2 109.5 . . ?
C483_2 C484_2 H48K_2 109.5 . . ?
H48I_2 C484_2 H48K_2 109.5 . . ?
H48J_2 C484_2 H48K_2 109.5 . . ?
C49_2 C491_2 H49A_2 109.5 . . ?
C49_2 C491_2 H49B_2 109.5 . . ?
H49A_2 C491_2 H49B_2 109.5 . . ?
C49_2 C491_2 H49C_2 109.5 . . ?
H49A_2 C491_2 H49C_2 109.5 . . ?
H49B_2 C491_2 H49C_2 109.5 . . ?
C49_2 C492_2 H49D_2 109.5 . . ?
C49_2 C492_2 H49E_2 109.5 . . ?
H49D_2 C492_2 H49E_2 109.5 . . ?
C49_2 C492_2 H49F_2 109.5 . . ?
H49D_2 C492_2 H49F_2 109.5 . . ?
H49E_2 C492_2 H49F_2 109.5 . . ?
C494_2 C493_2 C49_2 114.4(12) . . ?
C494_2 C493_2 H49G_2 108.6 . . ?
C49_2 C493_2 H49G_2 108.6 . . ?
C494_2 C493_2 H49H_2 108.6 . . ?
C49_2 C493_2 H49H_2 108.6 . . ?
H49G_2 C493_2 H49H_2 107.6 . . ?
C493_2 C494_2 H49I_2 109.5 . . ?
C493_2 C494_2 H49J_2 109.5 . . ?
H49I_2 C494_2 H49J_2 109.5 . . ?
C493_2 C494_2 H49K_2 109.5 . . ?
H49I_2 C494_2 H49K_2 109.5 . . ?
H49J_2 C494_2 H49K_2 109.5 . . ?
C81_2 P1_2 C61_2 110.5(4) . . ?
C81_2 P1_2 C71_2 110.8(4) . . ?
C61_2 P1_2 C71_2 108.1(4) . . ?
C81_2 P1_2 C51_2 107.6(4) . . ?
C61_2 P1_2 C51_2 109.3(4) . . ?
C71_2 P1_2 C51_2 110.6(4) . . ?
C52_2 C51_2 C56_2 119.3(7) . . ?
C52_2 C51_2 P1_2 120.4(6) . . ?
C56_2 C51_2 P1_2 120.3(6) . . ?
C53_2 C52_2 C51_2 118.9(8) . . ?
C53_2 C52_2 H52_2 120.6 . . ?
C51_2 C52_2 H52_2 120.6 . . ?
C54_2 C53_2 C52_2 122.2(9) . . ?
C54_2 C53_2 H53_2 118.9 . . ?
C52_2 C53_2 H53_2 118.9 . . ?
C53_2 C54_2 C55_2 118.5(9) . . ?
C53_2 C54_2 H54_2 120.8 . . ?
C55_2 C54_2 H54_2 120.8 . . ?
C56_2 C55_2 C54_2 121.4(9) . . ?
C56_2 C55_2 H55_2 119.3 . . ?
C54_2 C55_2 H55_2 119.3 . . ?
C55_2 C56_2 C51_2 119.8(8) . . ?
C55_2 C56_2 H56_2 120.1 . . ?
C51_2 C56_2 H56_2 120.1 . . ?
C66_2 C61_2 C62_2 118.8(7) . . ?
C66_2 C61_2 P1_2 120.0(7) . . ?
C62_2 C61_2 P1_2 120.9(7) . . ?
C63_2 C62_2 C61_2 120.3(9) . . ?
C63_2 C62_2 H62_2 119.9 . . ?
C61_2 C62_2 H62_2 119.9 . . ?
C64_2 C63_2 C62_2 119.6(10) . . ?
C64_2 C63_2 H63_2 120.2 . . ?
C62_2 C63_2 H63_2 120.2 . . ?
C65_2 C64_2 C63_2 121.0(9) . . ?
C65_2 C64_2 H64_2 119.5 . . ?
C63_2 C64_2 H64_2 119.5 . . ?
C64_2 C65_2 C66_2 119.1(9) . . ?
C64_2 C65_2 H65_2 120.4 . . ?
C66_2 C65_2 H65_2 120.4 . . ?
C65_2 C66_2 C61_2 121.1(9) . . ?
C65_2 C66_2 H66_2 119.5 . . ?
C61_2 C66_2 H66_2 119.5 . . ?
C76_2 C71_2 C72_2 119.0(8) . . ?
C76_2 C71_2 P1_2 120.4(7) . . ?
C72_2 C71_2 P1_2 120.6(7) . . ?
C73_2 C72_2 C71_2 120.6(9) . . ?
C73_2 C72_2 H72_2 119.7 . . ?
C71_2 C72_2 H72_2 119.7 . . ?
C72_2 C73_2 C74_2 119.8(10) . . ?
C72_2 C73_2 H73_2 120.1 . . ?
C74_2 C73_2 H73_2 120.1 . . ?
C75_2 C74_2 C73_2 120.6(10) . . ?
C75_2 C74_2 H74_2 119.7 . . ?
C73_2 C74_2 H74_2 119.7 . . ?
C74_2 C75_2 C76_2 119.3(9) . . ?
C74_2 C75_2 H75_2 120.4 . . ?
C76_2 C75_2 H75_2 120.4 . . ?
C71_2 C76_2 C75_2 120.6(9) . . ?
C71_2 C76_2 H76_2 119.7 . . ?
C75_2 C76_2 H76_2 119.7 . . ?
C86_2 C81_2 C82_2 118.6(8) . . ?
C86_2 C81_2 P1_2 121.0(7) . . ?
C82_2 C81_2 P1_2 120.3(6) . . ?
C81_2 C82_2 C83_2 121.6(9) . . ?
C81_2 C82_2 H82_2 119.2 . . ?
C83_2 C82_2 H82_2 119.2 . . ?
C84_2 C83_2 C82_2 118.6(10) . . ?
C84_2 C83_2 H83_2 120.7 . . ?
C82_2 C83_2 H83_2 120.7 . . ?
C83_2 C84_2 C85_2 120.6(11) . . ?
C83_2 C84_2 H84_2 119.7 . . ?
C85_2 C84_2 H84_2 119.7 . . ?
C84_2 C85_2 C86_2 120.6(11) . . ?
C84_2 C85_2 H85_2 119.7 . . ?
C86_2 C85_2 H85_2 119.7 . . ?
C81_2 C86_2 C85_2 119.8(10) . . ?
C81_2 C86_2 H86_2 120.1 . . ?
C85_2 C86_2 H86_2 120.1 . . ?
O3_3 Al1_3 O1_3 103.9(3) . . ?
O3_3 Al1_3 O4_3 119.3(3) . . ?
O1_3 Al1_3 O4_3 105.7(3) . . ?
O3_3 Al1_3 O2_3 108.4(3) . . ?
O1_3 Al1_3 O2_3 120.1(3) . . ?
O4_3 Al1_3 O2_3 100.6(3) . . ?
C11_3 O1_3 Al1_3 157.7(5) . . ?
C21_3 O2_3 Al1_3 145.4(5) . . ?
C31_3 O3_3 Al1_3 150.9(5) . . ?
C41_3 O4_3 Al1_3 149.9(5) . . ?
O1_3 C11_3 C12_3 119.1(6) . . ?
O1_3 C11_3 C16_3 120.2(6) . . ?
C12_3 C11_3 C16_3 120.7(7) . . ?
C13_3 C12_3 C11_3 118.8(7) . . ?
C13_3 C12_3 C17_3 121.4(7) . . ?
C11_3 C12_3 C17_3 119.8(7) . . ?
C12_3 C13_3 C14_3 123.1(8) . . ?
C12_3 C13_3 H13_3 118.5 . . ?
C14_3 C13_3 H13_3 118.5 . . ?
C15_3 C14_3 C13_3 115.9(8) . . ?
C15_3 C14_3 C18_3 120.6(8) . . ?
C13_3 C14_3 C18_3 122.8(8) . . ?
C14_3 C15_3 C16_3 125.2(8) . . ?
C14_3 C15_3 H15_3 117.4 . . ?
C16_3 C15_3 H15_3 117.4 . . ?
C15_3 C16_3 C11_3 116.3(7) . . ?
C15_3 C16_3 C19_3 121.8(7) . . ?
C11_3 C16_3 C19_3 121.9(7) . . ?
C12_3 C17_3 C27_3 112.6(7) . . ?
C12_3 C17_3 H17A_3 109.1 . . ?
C27_3 C17_3 H17A_3 109.1 . . ?
C12_3 C17_3 H17B_3 109.1 . . ?
C27_3 C17_3 H17B_3 109.1 . . ?
H17A_3 C17_3 H17B_3 107.8 . . ?
C182_3 C18_3 C183_3 115.8(13) . . ?
C182_3 C18_3 C14_3 115.6(9) . . ?
C183_3 C18_3 C14_3 101.4(11) . . ?
C182_3 C18_3 C181_3 105.4(12) . . ?
C183_3 C18_3 C181_3 103.7(11) . . ?
C14_3 C18_3 C181_3 114.6(9) . . ?
C16_3 C19_3 C193_3 109.6(7) . . ?
C16_3 C19_3 C191_3 109.4(7) . . ?
C193_3 C19_3 C191_3 111.4(8) . . ?
C16_3 C19_3 C192_3 111.7(7) . . ?
C193_3 C19_3 C192_3 108.6(7) . . ?
C191_3 C19_3 C192_3 106.3(7) . . ?
O2_3 C21_3 C22_3 118.9(7) . . ?
O2_3 C21_3 C26_3 121.2(7) . . ?
C22_3 C21_3 C26_3 119.9(7) . . ?
C23_3 C22_3 C21_3 119.4(7) . . ?
C23_3 C22_3 C27_3 120.3(7) . . ?
C21_3 C22_3 C27_3 120.0(7) . . ?
C22_3 C23_3 C24_3 122.6(8) . . ?
C22_3 C23_3 H23_3 118.7 . . ?
C24_3 C23_3 H23_3 118.7 . . ?
C25_3 C24_3 C23_3 115.6(7) . . ?
C25_3 C24_3 C28_3 122.5(8) . . ?
C23_3 C24_3 C28_3 121.8(8) . . ?
C24_3 C25_3 C26_3 125.5(8) . . ?
C24_3 C25_3 H25_3 117.2 . . ?
C26_3 C25_3 H25_3 117.2 . . ?
C25_3 C26_3 C21_3 116.8(7) . . ?
C25_3 C26_3 C29_3 121.4(7) . . ?
C21_3 C26_3 C29_3 121.8(7) . . ?
C22_3 C27_3 C17_3 114.2(7) . . ?
C22_3 C27_3 H27A_3 108.7 . . ?
C17_3 C27_3 H27A_3 108.7 . . ?
C22_3 C27_3 H27B_3 108.7 . . ?
C17_3 C27_3 H27B_3 108.7 . . ?
H27A_3 C27_3 H27B_3 107.6 . . ?
C283_3 C28_3 C282_3 109.8(10) . . ?
C283_3 C28_3 C281_3 109.8(12) . . ?
C282_3 C28_3 C281_3 105.8(12) . . ?
C283_3 C28_3 C24_3 111.5(9) . . ?
C282_3 C28_3 C24_3 108.5(9) . . ?
C281_3 C28_3 C24_3 111.4(9) . . ?
C293_3 C29_3 C26_3 110.4(8) . . ?
C293_3 C29_3 C291_3 110.3(9) . . ?
C26_3 C29_3 C291_3 109.9(7) . . ?
C293_3 C29_3 C292_3 108.1(8) . . ?
C26_3 C29_3 C292_3 111.8(7) . . ?
C291_3 C29_3 C292_3 106.3(8) . . ?
O3_3 C31_3 C32_3 120.4(6) . . ?
O3_3 C31_3 C36_3 119.6(6) . . ?
C32_3 C31_3 C36_3 119.9(7) . . ?
C33_3 C32_3 C31_3 119.5(7) . . ?
C33_3 C32_3 C37_3 120.8(6) . . ?
C31_3 C32_3 C37_3 119.7(6) . . ?
C32_3 C33_3 C34_3 123.2(7) . . ?
C32_3 C33_3 H33_3 118.4 . . ?
C34_3 C33_3 H33_3 118.4 . . ?
C35_3 C34_3 C33_3 115.4(7) . . ?
C35_3 C34_3 C38_3 123.9(7) . . ?
C33_3 C34_3 C38_3 120.7(7) . . ?
C34_3 C35_3 C36_3 125.1(7) . . ?
C34_3 C35_3 H35_3 117.4 . . ?
C36_3 C35_3 H35_3 117.4 . . ?
C35_3 C36_3 C31_3 116.8(6) . . ?
C35_3 C36_3 C39_3 120.4(7) . . ?
C31_3 C36_3 C39_3 122.8(7) . . ?
C32_3 C37_3 C47_3 114.1(6) . . ?
C32_3 C37_3 H37A_3 108.7 . . ?
C47_3 C37_3 H37A_3 108.7 . . ?
C32_3 C37_3 H37B_3 108.7 . . ?
C47_3 C37_3 H37B_3 108.7 . . ?
H37A_3 C37_3 H37B_3 107.6 . . ?
C383_3 C38_3 C382_3 109.7(8) . . ?
C383_3 C38_3 C34_3 110.1(7) . . ?
C382_3 C38_3 C34_3 113.2(7) . . ?
C383_3 C38_3 C381_3 105.0(8) . . ?
C382_3 C38_3 C381_3 107.4(8) . . ?
C34_3 C38_3 C381_3 111.1(7) . . ?
C393_3 C39_3 C36_3 109.6(7) . . ?
C393_3 C39_3 C391_3 112.0(9) . . ?
C36_3 C39_3 C391_3 110.0(7) . . ?
C393_3 C39_3 C392_3 107.8(7) . . ?
C36_3 C39_3 C392_3 111.3(7) . . ?
C391_3 C39_3 C392_3 106.0(8) . . ?
O4_3 C41_3 C42_3 119.7(6) . . ?
O4_3 C41_3 C46_3 120.5(6) . . ?
C42_3 C41_3 C46_3 119.8(6) . . ?
C43_3 C42_3 C41_3 119.5(7) . . ?
C43_3 C42_3 C47_3 121.2(7) . . ?
C41_3 C42_3 C47_3 119.2(6) . . ?
C42_3 C43_3 C44_3 122.6(7) . . ?
C42_3 C43_3 H43_3 118.7 . . ?
C44_3 C43_3 H43_3 118.7 . . ?
C45_3 C44_3 C43_3 116.7(7) . . ?
C45_3 C44_3 C48_3 122.4(7) . . ?
C43_3 C44_3 C48_3 120.5(7) . . ?
C44_3 C45_3 C46_3 124.2(7) . . ?
C44_3 C45_3 H45_3 117.9 . . ?
C46_3 C45_3 H45_3 117.9 . . ?
C45_3 C46_3 C41_3 117.2(7) . . ?
C45_3 C46_3 C49_3 122.4(7) . . ?
C41_3 C46_3 C49_3 120.3(6) . . ?
C42_3 C47_3 C37_3 114.2(7) . . ?
C42_3 C47_3 H47A_3 108.7 . . ?
C37_3 C47_3 H47A_3 108.7 . . ?
C42_3 C47_3 H47B_3 108.7 . . ?
C37_3 C47_3 H47B_3 108.7 . . ?
H47A_3 C47_3 H47B_3 107.6 . . ?
C483_3 C48_3 C481_3 108.3(9) . . ?
C483_3 C48_3 C44_3 109.7(7) . . ?
C481_3 C48_3 C44_3 110.9(7) . . ?
C483_3 C48_3 C482_3 112.0(10) . . ?
C481_3 C48_3 C482_3 108.7(8) . . ?
C44_3 C48_3 C482_3 107.3(7) . . ?
C493_3 C49_3 C491_3 109.2(7) . . ?
C493_3 C49_3 C46_3 111.8(7) . . ?
C491_3 C49_3 C46_3 110.4(6) . . ?
C493_3 C49_3 C492_3 108.0(7) . . ?
C491_3 C49_3 C492_3 106.9(7) . . ?
C46_3 C49_3 C492_3 110.5(7) . . ?
C18_3 C181_3 H18A_3 109.5 . . ?
C18_3 C181_3 H18B_3 109.5 . . ?
H18A_3 C181_3 H18B_3 109.5 . . ?
C18_3 C181_3 H18C_3 109.5 . . ?
H18A_3 C181_3 H18C_3 109.5 . . ?
H18B_3 C181_3 H18C_3 109.5 . . ?
C18_3 C182_3 H18D_3 109.5 . . ?
C18_3 C182_3 H18E_3 109.5 . . ?
H18D_3 C182_3 H18E_3 109.5 . . ?
C18_3 C182_3 H18F_3 109.5 . . ?
H18D_3 C182_3 H18F_3 109.5 . . ?
H18E_3 C182_3 H18F_3 109.5 . . ?
C18_3 C183_3 C184_3 99.0(14) . . ?
C18_3 C183_3 H18G_3 112.0 . . ?
C184_3 C183_3 H18G_3 112.0 . . ?
C18_3 C183_3 H18H_3 112.0 . . ?
C184_3 C183_3 H18H_3 112.0 . . ?
H18G_3 C183_3 H18H_3 109.6 . . ?
C183_3 C184_3 H18I_3 109.5 . . ?
C183_3 C184_3 H18J_3 109.5 . . ?
H18I_3 C184_3 H18J_3 109.5 . . ?
C183_3 C184_3 H18K_3 109.5 . . ?
H18I_3 C184_3 H18K_3 109.5 . . ?
H18J_3 C184_3 H18K_3 109.5 . . ?
C19_3 C191_3 H19A_3 109.5 . . ?
C19_3 C191_3 H19B_3 109.5 . . ?
H19A_3 C191_3 H19B_3 109.5 . . ?
C19_3 C191_3 H19C_3 109.5 . . ?
H19A_3 C191_3 H19C_3 109.5 . . ?
H19B_3 C191_3 H19C_3 109.5 . . ?
C19_3 C192_3 H19D_3 109.5 . . ?
C19_3 C192_3 H19E_3 109.5 . . ?
H19D_3 C192_3 H19E_3 109.5 . . ?
C19_3 C192_3 H19F_3 109.5 . . ?
H19D_3 C192_3 H19F_3 109.5 . . ?
H19E_3 C192_3 H19F_3 109.5 . . ?
C194_3 C193_3 C19_3 118.2(9) . . ?
C194_3 C193_3 H19G_3 107.8 . . ?
C19_3 C193_3 H19G_3 107.8 . . ?
C194_3 C193_3 H19H_3 107.8 . . ?
C19_3 C193_3 H19H_3 107.8 . . ?
H19G_3 C193_3 H19H_3 107.1 . . ?
C193_3 C194_3 H19I_3 109.5 . . ?
C193_3 C194_3 H19J_3 109.5 . . ?
H19I_3 C194_3 H19J_3 109.5 . . ?
C193_3 C194_3 H19K_3 109.5 . . ?
H19I_3 C194_3 H19K_3 109.5 . . ?
H19J_3 C194_3 H19K_3 109.5 . . ?
C28_3 C281_3 H28A_3 109.5 . . ?
C28_3 C281_3 H28B_3 109.5 . . ?
H28A_3 C281_3 H28B_3 109.5 . . ?
C28_3 C281_3 H28C_3 109.5 . . ?
H28A_3 C281_3 H28C_3 109.5 . . ?
H28B_3 C281_3 H28C_3 109.5 . . ?
C28_3 C282_3 H28D_3 109.5 . . ?
C28_3 C282_3 H28E_3 109.5 . . ?
H28D_3 C282_3 H28E_3 109.5 . . ?
C28_3 C282_3 H28F_3 109.5 . . ?
H28D_3 C282_3 H28F_3 109.5 . . ?
H28E_3 C282_3 H28F_3 109.5 . . ?
C28_3 C283_3 C284_3 114.3(13) . . ?
C28_3 C283_3 H28G_3 108.7 . . ?
C284_3 C283_3 H28G_3 108.7 . . ?
C28_3 C283_3 H28H_3 108.7 . . ?
C284_3 C283_3 H28H_3 108.7 . . ?
H28G_3 C283_3 H28H_3 107.6 . . ?
C283_3 C284_3 H28I_3 109.5 . . ?
C283_3 C284_3 H28J_3 109.5 . . ?
H28I_3 C284_3 H28J_3 109.5 . . ?
C283_3 C284_3 H28K_3 109.5 . . ?
H28I_3 C284_3 H28K_3 109.5 . . ?
H28J_3 C284_3 H28K_3 109.5 . . ?
C29_3 C291_3 H29A_3 109.5 . . ?
C29_3 C291_3 H29B_3 109.5 . . ?
H29A_3 C291_3 H29B_3 109.5 . . ?
C29_3 C291_3 H29C_3 109.5 . . ?
H29A_3 C291_3 H29C_3 109.5 . . ?
H29B_3 C291_3 H29C_3 109.5 . . ?
C29_3 C292_3 H29D_3 109.5 . . ?
C29_3 C292_3 H29E_3 109.5 . . ?
H29D_3 C292_3 H29E_3 109.5 . . ?
C29_3 C292_3 H29F_3 109.5 . . ?
H29D_3 C292_3 H29F_3 109.5 . . ?
H29E_3 C292_3 H29F_3 109.5 . . ?
C294_3 C293_3 C29_3 114.9(11) . . ?
C294_3 C293_3 H29G_3 108.5 . . ?
C29_3 C293_3 H29G_3 108.5 . . ?
C294_3 C293_3 H29H_3 108.5 . . ?
C29_3 C293_3 H29H_3 108.5 . . ?
H29G_3 C293_3 H29H_3 107.5 . . ?
C293_3 C294_3 H29I_3 109.5 . . ?
C293_3 C294_3 H29J_3 109.5 . . ?
H29I_3 C294_3 H29J_3 109.5 . . ?
C293_3 C294_3 H29K_3 109.5 . . ?
H29I_3 C294_3 H29K_3 109.5 . . ?
H29J_3 C294_3 H29K_3 109.5 . . ?
C38_3 C381_3 H38A_3 109.5 . . ?
C38_3 C381_3 H38B_3 109.5 . . ?
H38A_3 C381_3 H38B_3 109.5 . . ?
C38_3 C381_3 H38C_3 109.5 . . ?
H38A_3 C381_3 H38C_3 109.5 . . ?
H38B_3 C381_3 H38C_3 109.5 . . ?
C38_3 C382_3 H38D_3 109.5 . . ?
C38_3 C382_3 H38E_3 109.5 . . ?
H38D_3 C382_3 H38E_3 109.5 . . ?
C38_3 C382_3 H38F_3 109.5 . . ?
H38D_3 C382_3 H38F_3 109.5 . . ?
H38E_3 C382_3 H38F_3 109.5 . . ?
C38_3 C383_3 C384_3 115.2(10) . . ?
C38_3 C383_3 H38G_3 108.5 . . ?
C384_3 C383_3 H38G_3 108.5 . . ?
C38_3 C383_3 H38H_3 108.5 . . ?
C384_3 C383_3 H38H_3 108.5 . . ?
H38G_3 C383_3 H38H_3 107.5 . . ?
C383_3 C384_3 H38I_3 109.5 . . ?
C383_3 C384_3 H38J_3 109.5 . . ?
H38I_3 C384_3 H38J_3 109.5 . . ?
C383_3 C384_3 H38K_3 109.5 . . ?
H38I_3 C384_3 H38K_3 109.5 . . ?
H38J_3 C384_3 H38K_3 109.5 . . ?
C39_3 C391_3 H39A_3 109.5 . . ?
C39_3 C391_3 H39B_3 109.5 . . ?
H39A_3 C391_3 H39B_3 109.5 . . ?
C39_3 C391_3 H39C_3 109.5 . . ?
H39A_3 C391_3 H39C_3 109.5 . . ?
H39B_3 C391_3 H39C_3 109.5 . . ?
C39_3 C392_3 H39D_3 109.5 . . ?
C39_3 C392_3 H39E_3 109.5 . . ?
H39D_3 C392_3 H39E_3 109.5 . . ?
C39_3 C392_3 H39F_3 109.5 . . ?
H39D_3 C392_3 H39F_3 109.5 . . ?
H39E_3 C392_3 H39F_3 109.5 . . ?
C394_3 C393_3 C39_3 114.7(10) . . ?
C394_3 C393_3 H39G_3 108.6 . . ?
C39_3 C393_3 H39G_3 108.6 . . ?
C394_3 C393_3 H39H_3 108.6 . . ?
C39_3 C393_3 H39H_3 108.6 . . ?
H39G_3 C393_3 H39H_3 107.6 . . ?
C393_3 C394_3 H39I_3 109.5 . . ?
C393_3 C394_3 H39J_3 109.5 . . ?
H39I_3 C394_3 H39J_3 109.5 . . ?
C393_3 C394_3 H39K_3 109.5 . . ?
H39I_3 C394_3 H39K_3 109.5 . . ?
H39J_3 C394_3 H39K_3 109.5 . . ?
C48_3 C481_3 H48A_3 109.5 . . ?
C48_3 C481_3 H48B_3 109.5 . . ?
H48A_3 C481_3 H48B_3 109.5 . . ?
C48_3 C481_3 H48C_3 109.5 . . ?
H48A_3 C481_3 H48C_3 109.5 . . ?
H48B_3 C481_3 H48C_3 109.5 . . ?
C48_3 C482_3 H48D_3 109.5 . . ?
C48_3 C482_3 H48E_3 109.5 . . ?
H48D_3 C482_3 H48E_3 109.5 . . ?
C48_3 C482_3 H48F_3 109.5 . . ?
H48D_3 C482_3 H48F_3 109.5 . . ?
H48E_3 C482_3 H48F_3 109.5 . . ?
C48_3 C483_3 C484_3 112.8(10) . . ?
C48_3 C483_3 H48G_3 109.0 . . ?
C484_3 C483_3 H48G_3 109.0 . . ?
C48_3 C483_3 H48H_3 109.0 . . ?
C484_3 C483_3 H48H_3 109.0 . . ?
H48G_3 C483_3 H48H_3 107.8 . . ?
C483_3 C484_3 H48I_3 109.5 . . ?
C483_3 C484_3 H48J_3 109.5 . . ?
H48I_3 C484_3 H48J_3 109.5 . . ?
C483_3 C484_3 H48K_3 109.5 . . ?
H48I_3 C484_3 H48K_3 109.5 . . ?
H48J_3 C484_3 H48K_3 109.5 . . ?
C49_3 C491_3 H49A_3 109.5 . . ?
C49_3 C491_3 H49B_3 109.5 . . ?
H49A_3 C491_3 H49B_3 109.5 . . ?
C49_3 C491_3 H49C_3 109.5 . . ?
H49A_3 C491_3 H49C_3 109.5 . . ?
H49B_3 C491_3 H49C_3 109.5 . . ?
C49_3 C492_3 H49D_3 109.5 . . ?
C49_3 C492_3 H49E_3 109.5 . . ?
H49D_3 C492_3 H49E_3 109.5 . . ?
C49_3 C492_3 H49F_3 109.5 . . ?
H49D_3 C492_3 H49F_3 109.5 . . ?
H49E_3 C492_3 H49F_3 109.5 . . ?
C494_3 C493_3 C49_3 114.0(7) . . ?
C494_3 C493_3 H49G_3 108.8 . . ?
C49_3 C493_3 H49G_3 108.8 . . ?
C494_3 C493_3 H49H_3 108.8 . . ?
C49_3 C493_3 H49H_3 108.8 . . ?
H49G_3 C493_3 H49H_3 107.6 . . ?
C493_3 C494_3 H49I_3 109.5 . . ?
C493_3 C494_3 H49J_3 109.5 . . ?
H49I_3 C494_3 H49J_3 109.5 . . ?
C493_3 C494_3 H49K_3 109.5 . . ?
H49I_3 C494_3 H49K_3 109.5 . . ?
H49J_3 C494_3 H49K_3 109.5 . . ?
C71_3 P1_3 C81_3 111.7(4) . . ?
C71_3 P1_3 C51_3 107.6(4) . . ?
C81_3 P1_3 C51_3 108.1(4) . . ?
C71_3 P1_3 C61_3 109.7(4) . . ?
C81_3 P1_3 C61_3 108.3(4) . . ?
C51_3 P1_3 C61_3 111.4(4) . . ?
C52_3 C51_3 C56_3 118.8(7) . . ?
C52_3 C51_3 P1_3 120.4(6) . . ?
C56_3 C51_3 P1_3 120.6(6) . . ?
C51_3 C52_3 C53_3 120.8(8) . . ?
C51_3 C52_3 H52_3 119.6 . . ?
C53_3 C52_3 H52_3 119.6 . . ?
C54_3 C53_3 C52_3 120.0(9) . . ?
C54_3 C53_3 H53_3 120.0 . . ?
C52_3 C53_3 H53_3 120.0 . . ?
C55_3 C54_3 C53_3 120.1(9) . . ?
C55_3 C54_3 H54_3 119.9 . . ?
C53_3 C54_3 H54_3 119.9 . . ?
C54_3 C55_3 C56_3 119.7(9) . . ?
C54_3 C55_3 H55_3 120.2 . . ?
C56_3 C55_3 H55_3 120.2 . . ?
C51_3 C56_3 C55_3 120.6(8) . . ?
C51_3 C56_3 H56_3 119.7 . . ?
C55_3 C56_3 H56_3 119.7 . . ?
C62_3 C61_3 C66_3 119.7(7) . . ?
C62_3 C61_3 P1_3 121.2(6) . . ?
C66_3 C61_3 P1_3 119.1(6) . . ?
C61_3 C62_3 C63_3 119.6(8) . . ?
C61_3 C62_3 H62_3 120.2 . . ?
C63_3 C62_3 H62_3 120.2 . . ?
C64_3 C63_3 C62_3 120.3(9) . . ?
C64_3 C63_3 H63_3 119.9 . . ?
C62_3 C63_3 H63_3 119.9 . . ?
C63_3 C64_3 C65_3 120.8(9) . . ?
C63_3 C64_3 H64_3 119.6 . . ?
C65_3 C64_3 H64_3 119.6 . . ?
C66_3 C65_3 C64_3 119.3(8) . . ?
C66_3 C65_3 H65_3 120.4 . . ?
C64_3 C65_3 H65_3 120.4 . . ?
C65_3 C66_3 C61_3 120.4(8) . . ?
C65_3 C66_3 H66_3 119.8 . . ?
C61_3 C66_3 H66_3 119.8 . . ?
C72_3 C71_3 C76_3 119.3(7) . . ?
C72_3 C71_3 P1_3 121.0(7) . . ?
C76_3 C71_3 P1_3 119.6(6) . . ?
C73_3 C72_3 C71_3 120.2(9) . . ?
C73_3 C72_3 H72_3 119.9 . . ?
C71_3 C72_3 H72_3 119.9 . . ?
C72_3 C73_3 C74_3 120.4(9) . . ?
C72_3 C73_3 H73_3 119.8 . . ?
C74_3 C73_3 H73_3 119.8 . . ?
C75_3 C74_3 C73_3 120.0(9) . . ?
C75_3 C74_3 H74_3 120.0 . . ?
C73_3 C74_3 H74_3 120.0 . . ?
C74_3 C75_3 C76_3 119.6(9) . . ?
C74_3 C75_3 H75_3 120.2 . . ?
C76_3 C75_3 H75_3 120.2 . . ?
C71_3 C76_3 C75_3 120.4(8) . . ?
C71_3 C76_3 H76_3 119.8 . . ?
C75_3 C76_3 H76_3 119.8 . . ?
C82_3 C81_3 C86_3 118.3(7) . . ?
C82_3 C81_3 P1_3 121.8(6) . . ?
C86_3 C81_3 P1_3 119.5(6) . . ?
C83_3 C82_3 C81_3 120.3(8) . . ?
C83_3 C82_3 H82_3 119.8 . . ?
C81_3 C82_3 H82_3 119.8 . . ?
C82_3 C83_3 C84_3 120.1(9) . . ?
C82_3 C83_3 H83_3 119.9 . . ?
C84_3 C83_3 H83_3 119.9 . . ?
C85_3 C84_3 C83_3 120.8(9) . . ?
C85_3 C84_3 H84_3 119.6 . . ?
C83_3 C84_3 H84_3 119.6 . . ?
C84_3 C85_3 C86_3 118.6(9) . . ?
C84_3 C85_3 H85_3 120.7 . . ?
C86_3 C85_3 H85_3 120.7 . . ?
C85_3 C86_3 C81_3 121.8(8) . . ?
C85_3 C86_3 H86_3 119.1 . . ?
C81_3 C86_3 H86_3 119.1 . . ?
O1_4 Al1_4 O4_4 106.5(3) . . ?
O1_4 Al1_4 O3_4 104.5(3) . . ?
O4_4 Al1_4 O3_4 119.4(3) . . ?
O1_4 Al1_4 O2_4 119.2(3) . . ?
O4_4 Al1_4 O2_4 99.5(3) . . ?
O3_4 Al1_4 O2_4 108.5(3) . . ?
C11_4 O1_4 Al1_4 157.6(5) . . ?
C21_4 O2_4 Al1_4 139.6(5) . . ?
C31_4 O3_4 Al1_4 152.4(5) . . ?
C41_4 O4_4 Al1_4 146.8(6) . . ?
O1_4 C11_4 C12_4 119.2(7) . . ?
O1_4 C11_4 C16_4 120.8(7) . . ?
C12_4 C11_4 C16_4 120.1(7) . . ?
C13_4 C12_4 C11_4 119.8(7) . . ?
C13_4 C12_4 C17_4 121.1(7) . . ?
C11_4 C12_4 C17_4 119.1(7) . . ?
C12_4 C13_4 C14_4 121.9(8) . . ?
C12_4 C13_4 H13_4 119.1 . . ?
C14_4 C13_4 H13_4 119.1 . . ?
C15_4 C14_4 C13_4 116.8(7) . . ?
C15_4 C14_4 C18_4 122.5(8) . . ?
C13_4 C14_4 C18_4 120.5(8) . . ?
C14_4 C15_4 C16_4 124.1(8) . . ?
C14_4 C15_4 H15_4 118.0 . . ?
C16_4 C15_4 H15_4 118.0 . . ?
C15_4 C16_4 C11_4 117.4(7) . . ?
C15_4 C16_4 C19_4 120.9(7) . . ?
C11_4 C16_4 C19_4 121.7(7) . . ?
C12_4 C17_4 C27_4 111.3(7) . . ?
C12_4 C17_4 H17A_4 109.4 . . ?
C27_4 C17_4 H17A_4 109.4 . . ?
C12_4 C17_4 H17B_4 109.4 . . ?
C27_4 C17_4 H17B_4 109.4 . . ?
H17A_4 C17_4 H17B_4 108.0 . . ?
C183_4 C18_4 C181_4 121.1(11) . . ?
C183_4 C18_4 C14_4 107.7(9) . . ?
C181_4 C18_4 C14_4 113.3(8) . . ?
C183_4 C18_4 C182_4 99.8(10) . . ?
C181_4 C18_4 C182_4 102.3(11) . . ?
C14_4 C18_4 C182_4 111.6(9) . . ?
C193_4 C19_4 C191_4 112.2(8) . . ?
C193_4 C19_4 C16_4 109.5(8) . . ?
C191_4 C19_4 C16_4 109.9(7) . . ?
C193_4 C19_4 C192_4 107.6(8) . . ?
C191_4 C19_4 C192_4 106.8(8) . . ?
C16_4 C19_4 C192_4 110.8(7) . . ?
O2_4 C21_4 C22_4 119.2(6) . . ?
O2_4 C21_4 C26_4 119.8(7) . . ?
C22_4 C21_4 C26_4 121.0(7) . . ?
C23_4 C22_4 C21_4 118.3(7) . . ?
C23_4 C22_4 C27_4 120.7(7) . . ?
C21_4 C22_4 C27_4 120.8(7) . . ?
C22_4 C23_4 C24_4 123.7(8) . . ?
C22_4 C23_4 H23_4 118.1 . . ?
C24_4 C23_4 H23_4 118.1 . . ?
C25_4 C24_4 C23_4 115.3(7) . . ?
C25_4 C24_4 C28_4 123.2(7) . . ?
C23_4 C24_4 C28_4 121.4(7) . . ?
C24_4 C25_4 C26_4 125.2(7) . . ?
C24_4 C25_4 H25_4 117.4 . . ?
C26_4 C25_4 H25_4 117.4 . . ?
C25_4 C26_4 C21_4 116.2(7) . . ?
C25_4 C26_4 C29_4 120.8(7) . . ?
C21_4 C26_4 C29_4 123.0(7) . . ?
C22_4 C27_4 C17_4 116.4(7) . . ?
C22_4 C27_4 H27A_4 108.2 . . ?
C17_4 C27_4 H27A_4 108.2 . . ?
C22_4 C27_4 H27B_4 108.2 . . ?
C17_4 C27_4 H27B_4 108.2 . . ?
H27A_4 C27_4 H27B_4 107.3 . . ?
C283_4 C28_4 C282_4 113.0(8) . . ?
C283_4 C28_4 C24_4 110.2(8) . . ?
C282_4 C28_4 C24_4 111.4(7) . . ?
C283_4 C28_4 C281_4 105.5(8) . . ?
C282_4 C28_4 C281_4 105.4(8) . . ?
C24_4 C28_4 C281_4 111.2(7) . . ?
C293_4 C29_4 C26_4 110.8(7) . . ?
C293_4 C29_4 C291_4 110.7(9) . . ?
C26_4 C29_4 C291_4 109.7(7) . . ?
C293_4 C29_4 C292_4 106.8(7) . . ?
C26_4 C29_4 C292_4 112.4(7) . . ?
C291_4 C29_4 C292_4 106.3(8) . . ?
O3_4 C31_4 C32_4 120.4(7) . . ?
O3_4 C31_4 C36_4 120.2(7) . . ?
C32_4 C31_4 C36_4 119.4(7) . . ?
C33_4 C32_4 C31_4 120.1(7) . . ?
C33_4 C32_4 C37_4 119.9(7) . . ?
C31_4 C32_4 C37_4 119.9(7) . . ?
C34_4 C33_4 C32_4 122.0(8) . . ?
C34_4 C33_4 H33_4 119.0 . . ?
C32_4 C33_4 H33_4 119.0 . . ?
C35_4 C34_4 C33_4 117.0(7) . . ?
C35_4 C34_4 C38_4 121.4(8) . . ?
C33_4 C34_4 C38_4 121.6(8) . . ?
C34_4 C35_4 C36_4 123.6(8) . . ?
C34_4 C35_4 H35_4 118.2 . . ?
C36_4 C35_4 H35_4 118.2 . . ?
C35_4 C36_4 C31_4 117.7(7) . . ?
C35_4 C36_4 C39_4 119.8(7) . . ?
C31_4 C36_4 C39_4 122.4(7) . . ?
C32_4 C37_4 C47_4 115.5(7) . . ?
C32_4 C37_4 H37A_4 108.4 . . ?
C47_4 C37_4 H37A_4 108.4 . . ?
C32_4 C37_4 H37B_4 108.4 . . ?
C47_4 C37_4 H37B_4 108.4 . . ?
H37A_4 C37_4 H37B_4 107.5 . . ?
C383_4 C38_4 C381_4 109.3(9) . . ?
C383_4 C38_4 C382_4 107.6(10) . . ?
C381_4 C38_4 C382_4 108.5(9) . . ?
C383_4 C38_4 C34_4 110.5(8) . . ?
C381_4 C38_4 C34_4 109.1(8) . . ?
C382_4 C38_4 C34_4 111.8(8) . . ?
C393_4 C39_4 C36_4 109.2(7) . . ?
C393_4 C39_4 C391_4 110.4(8) . . ?
C36_4 C39_4 C391_4 110.8(7) . . ?
C393_4 C39_4 C392_4 107.7(8) . . ?
C36_4 C39_4 C392_4 112.5(7) . . ?
C391_4 C39_4 C392_4 106.2(8) . . ?
O4_4 C41_4 C42_4 118.8(7) . . ?
O4_4 C41_4 C46_4 121.3(7) . . ?
C42_4 C41_4 C46_4 119.9(7) . . ?
C43_4 C42_4 C41_4 119.4(7) . . ?
C43_4 C42_4 C47_4 120.4(7) . . ?
C41_4 C42_4 C47_4 120.2(7) . . ?
C42_4 C43_4 C44_4 122.5(8) . . ?
C42_4 C43_4 H43_4 118.8 . . ?
C44_4 C43_4 H43_4 118.8 . . ?
C45_4 C44_4 C43_4 116.9(7) . . ?
C45_4 C44_4 C48_4 121.2(8) . . ?
C43_4 C44_4 C48_4 121.8(8) . . ?
C44_4 C45_4 C46_4 123.1(8) . . ?
C44_4 C45_4 H45_4 118.4 . . ?
C46_4 C45_4 H45_4 118.4 . . ?
C45_4 C46_4 C41_4 118.2(7) . . ?
C45_4 C46_4 C49_4 119.6(7) . . ?
C41_4 C46_4 C49_4 122.1(7) . . ?
C42_4 C47_4 C37_4 115.0(7) . . ?
C42_4 C47_4 H47A_4 108.5 . . ?
C37_4 C47_4 H47A_4 108.5 . . ?
C42_4 C47_4 H47B_4 108.5 . . ?
C37_4 C47_4 H47B_4 108.5 . . ?
H47A_4 C47_4 H47B_4 107.5 . . ?
C483_4 C48_4 C481_4 104.7(12) . . ?
C483_4 C48_4 C482_4 107.7(12) . . ?
C481_4 C48_4 C482_4 109.8(12) . . ?
C483_4 C48_4 C44_4 110.9(9) . . ?
C481_4 C48_4 C44_4 110.7(8) . . ?
C482_4 C48_4 C44_4 112.8(8) . . ?
C46_4 C49_4 C493_4 107.6(8) . . ?
C46_4 C49_4 C491_4 113.0(8) . . ?
C493_4 C49_4 C491_4 110.9(9) . . ?
C46_4 C49_4 C492_4 110.2(8) . . ?
C493_4 C49_4 C492_4 109.7(8) . . ?
C491_4 C49_4 C492_4 105.5(8) . . ?
C18_4 C181_4 H18A_4 109.5 . . ?
C18_4 C181_4 H18B_4 109.5 . . ?
H18A_4 C181_4 H18B_4 109.5 . . ?
C18_4 C181_4 H18C_4 109.5 . . ?
H18A_4 C181_4 H18C_4 109.5 . . ?
H18B_4 C181_4 H18C_4 109.5 . . ?
C18_4 C182_4 H18D_4 109.5 . . ?
C18_4 C182_4 H18E_4 109.5 . . ?
H18D_4 C182_4 H18E_4 109.5 . . ?
C18_4 C182_4 H18F_4 109.5 . . ?
H18D_4 C182_4 H18F_4 109.5 . . ?
H18E_4 C182_4 H18F_4 109.5 . . ?
C18_4 C183_4 C184_4 105.1(13) . . ?
C18_4 C183_4 H18G_4 110.7 . . ?
C184_4 C183_4 H18G_4 110.7 . . ?
C18_4 C183_4 H18H_4 110.7 . . ?
C184_4 C183_4 H18H_4 110.7 . . ?
H18G_4 C183_4 H18H_4 108.8 . . ?
C183_4 C184_4 H18I_4 109.5 . . ?
C183_4 C184_4 H18J_4 109.5 . . ?
H18I_4 C184_4 H18J_4 109.5 . . ?
C183_4 C184_4 H18K_4 109.5 . . ?
H18I_4 C184_4 H18K_4 109.5 . . ?
H18J_4 C184_4 H18K_4 109.5 . . ?
C19_4 C191_4 H19A_4 109.5 . . ?
C19_4 C191_4 H19B_4 109.5 . . ?
H19A_4 C191_4 H19B_4 109.5 . . ?
C19_4 C191_4 H19C_4 109.5 . . ?
H19A_4 C191_4 H19C_4 109.5 . . ?
H19B_4 C191_4 H19C_4 109.5 . . ?
C19_4 C192_4 H19D_4 109.5 . . ?
C19_4 C192_4 H19E_4 109.5 . . ?
H19D_4 C192_4 H19E_4 109.5 . . ?
C19_4 C192_4 H19F_4 109.5 . . ?
H19D_4 C192_4 H19F_4 109.5 . . ?
H19E_4 C192_4 H19F_4 109.5 . . ?
C194_4 C193_4 C19_4 110.4(11) . . ?
C194_4 C193_4 H19G_4 109.6 . . ?
C19_4 C193_4 H19G_4 109.6 . . ?
C194_4 C193_4 H19H_4 109.6 . . ?
C19_4 C193_4 H19H_4 109.6 . . ?
H19G_4 C193_4 H19H_4 108.1 . . ?
C193_4 C194_4 H19I_4 109.5 . . ?
C193_4 C194_4 H19J_4 109.5 . . ?
H19I_4 C194_4 H19J_4 109.5 . . ?
C193_4 C194_4 H19K_4 109.5 . . ?
H19I_4 C194_4 H19K_4 109.5 . . ?
H19J_4 C194_4 H19K_4 109.5 . . ?
C28_4 C281_4 H28A_4 109.5 . . ?
C28_4 C281_4 H28B_4 109.5 . . ?
H28A_4 C281_4 H28B_4 109.5 . . ?
C28_4 C281_4 H28C_4 109.5 . . ?
H28A_4 C281_4 H28C_4 109.5 . . ?
H28B_4 C281_4 H28C_4 109.5 . . ?
C28_4 C282_4 H28D_4 109.5 . . ?
C28_4 C282_4 H28E_4 109.5 . . ?
H28D_4 C282_4 H28E_4 109.5 . . ?
C28_4 C282_4 H28F_4 109.5 . . ?
H28D_4 C282_4 H28F_4 109.5 . . ?
H28E_4 C282_4 H28F_4 109.5 . . ?
C28_4 C283_4 C284_4 112.7(9) . . ?
C28_4 C283_4 H28G_4 109.0 . . ?
C284_4 C283_4 H28G_4 109.0 . . ?
C28_4 C283_4 H28H_4 109.0 . . ?
C284_4 C283_4 H28H_4 109.0 . . ?
H28G_4 C283_4 H28H_4 107.8 . . ?
C283_4 C284_4 H28I_4 109.5 . . ?
C283_4 C284_4 H28J_4 109.5 . . ?
H28I_4 C284_4 H28J_4 109.5 . . ?
C283_4 C284_4 H28K_4 109.5 . . ?
H28I_4 C284_4 H28K_4 109.5 . . ?
H28J_4 C284_4 H28K_4 109.5 . . ?
C29_4 C291_4 H29A_4 109.5 . . ?
C29_4 C291_4 H29B_4 109.5 . . ?
H29A_4 C291_4 H29B_4 109.5 . . ?
C29_4 C291_4 H29C_4 109.5 . . ?
H29A_4 C291_4 H29C_4 109.5 . . ?
H29B_4 C291_4 H29C_4 109.5 . . ?
C29_4 C292_4 H29D_4 109.5 . . ?
C29_4 C292_4 H29E_4 109.5 . . ?
H29D_4 C292_4 H29E_4 109.5 . . ?
C29_4 C292_4 H29F_4 109.5 . . ?
H29D_4 C292_4 H29F_4 109.5 . . ?
H29E_4 C292_4 H29F_4 109.5 . . ?
C294_4 C293_4 C29_4 113.2(10) . . ?
C294_4 C293_4 H29G_4 108.9 . . ?
C29_4 C293_4 H29G_4 108.9 . . ?
C294_4 C293_4 H29H_4 108.9 . . ?
C29_4 C293_4 H29H_4 108.9 . . ?
H29G_4 C293_4 H29H_4 107.8 . . ?
C293_4 C294_4 H29I_4 109.5 . . ?
C293_4 C294_4 H29J_4 109.5 . . ?
H29I_4 C294_4 H29J_4 109.5 . . ?
C293_4 C294_4 H29K_4 109.5 . . ?
H29I_4 C294_4 H29K_4 109.5 . . ?
H29J_4 C294_4 H29K_4 109.5 . . ?
C38_4 C381_4 H38A_4 109.5 . . ?
C38_4 C381_4 H38B_4 109.5 . . ?
H38A_4 C381_4 H38B_4 109.5 . . ?
C38_4 C381_4 H38C_4 109.5 . . ?
H38A_4 C381_4 H38C_4 109.5 . . ?
H38B_4 C381_4 H38C_4 109.5 . . ?
C38_4 C382_4 H38D_4 109.5 . . ?
C38_4 C382_4 H38E_4 109.5 . . ?
H38D_4 C382_4 H38E_4 109.5 . . ?
C38_4 C382_4 H38F_4 109.5 . . ?
H38D_4 C382_4 H38F_4 109.5 . . ?
H38E_4 C382_4 H38F_4 109.5 . . ?
C38_4 C383_4 C384_4 107.4(11) . . ?
C38_4 C383_4 H38G_4 110.2 . . ?
C384_4 C383_4 H38G_4 110.2 . . ?
C38_4 C383_4 H38H_4 110.2 . . ?
C384_4 C383_4 H38H_4 110.2 . . ?
H38G_4 C383_4 H38H_4 108.5 . . ?
C383_4 C384_4 H38I_4 109.5 . . ?
C383_4 C384_4 H38J_4 109.5 . . ?
H38I_4 C384_4 H38J_4 109.5 . . ?
C383_4 C384_4 H38K_4 109.5 . . ?
H38I_4 C384_4 H38K_4 109.5 . . ?
H38J_4 C384_4 H38K_4 109.5 . . ?
C39_4 C391_4 H39A_4 109.5 . . ?
C39_4 C391_4 H39B_4 109.5 . . ?
H39A_4 C391_4 H39B_4 109.5 . . ?
C39_4 C391_4 H39C_4 109.5 . . ?
H39A_4 C391_4 H39C_4 109.5 . . ?
H39B_4 C391_4 H39C_4 109.5 . . ?
C39_4 C392_4 H39D_4 109.5 . . ?
C39_4 C392_4 H39E_4 109.5 . . ?
H39D_4 C392_4 H39E_4 109.5 . . ?
C39_4 C392_4 H39F_4 109.5 . . ?
H39D_4 C392_4 H39F_4 109.5 . . ?
H39E_4 C392_4 H39F_4 109.5 . . ?
C394_4 C393_4 C39_4 115.7(9) . . ?
C394_4 C393_4 H39G_4 108.3 . . ?
C39_4 C393_4 H39G_4 108.3 . . ?
C394_4 C393_4 H39H_4 108.3 . . ?
C39_4 C393_4 H39H_4 108.3 . . ?
H39G_4 C393_4 H39H_4 107.4 . . ?
C393_4 C394_4 H39I_4 109.5 . . ?
C393_4 C394_4 H39J_4 109.5 . . ?
H39I_4 C394_4 H39J_4 109.5 . . ?
C393_4 C394_4 H39K_4 109.5 . . ?
H39I_4 C394_4 H39K_4 109.5 . . ?
H39J_4 C394_4 H39K_4 109.5 . . ?
C48_4 C481_4 H48A_4 109.5 . . ?
C48_4 C481_4 H48B_4 109.5 . . ?
H48A_4 C481_4 H48B_4 109.5 . . ?
C48_4 C481_4 H48C_4 109.5 . . ?
H48A_4 C481_4 H48C_4 109.5 . . ?
H48B_4 C481_4 H48C_4 109.5 . . ?
C48_4 C482_4 H48D_4 109.5 . . ?
C48_4 C482_4 H48E_4 109.5 . . ?
H48D_4 C482_4 H48E_4 109.5 . . ?
C48_4 C482_4 H48F_4 109.5 . . ?
H48D_4 C482_4 H48F_4 109.5 . . ?
H48E_4 C482_4 H48F_4 109.5 . . ?
C484_4 C483_4 C48_4 120.8(14) . . ?
C484_4 C483_4 H48G_4 107.1 . . ?
C48_4 C483_4 H48G_4 107.1 . . ?
C484_4 C483_4 H48H_4 107.1 . . ?
C48_4 C483_4 H48H_4 107.1 . . ?
H48G_4 C483_4 H48H_4 106.8 . . ?
C483_4 C484_4 H48I_4 109.5 . . ?
C483_4 C484_4 H48J_4 109.5 . . ?
H48I_4 C484_4 H48J_4 109.5 . . ?
C483_4 C484_4 H48K_4 109.5 . . ?
H48I_4 C484_4 H48K_4 109.5 . . ?
H48J_4 C484_4 H48K_4 109.5 . . ?
C49_4 C491_4 H49A_4 109.5 . . ?
C49_4 C491_4 H49B_4 109.5 . . ?
H49A_4 C491_4 H49B_4 109.5 . . ?
C49_4 C491_4 H49C_4 109.5 . . ?
H49A_4 C491_4 H49C_4 109.5 . . ?
H49B_4 C491_4 H49C_4 109.5 . . ?
C49_4 C492_4 H49D_4 109.5 . . ?
C49_4 C492_4 H49E_4 109.5 . . ?
H49D_4 C492_4 H49E_4 109.5 . . ?
C49_4 C492_4 H49F_4 109.5 . . ?
H49D_4 C492_4 H49F_4 109.5 . . ?
H49E_4 C492_4 H49F_4 109.5 . . ?
C494_4 C493_4 C49_4 111.7(12) . . ?
C494_4 C493_4 H49G_4 109.3 . . ?
C49_4 C493_4 H49G_4 109.3 . . ?
C494_4 C493_4 H49H_4 109.3 . . ?
C49_4 C493_4 H49H_4 109.3 . . ?
H49G_4 C493_4 H49H_4 107.9 . . ?
C493_4 C494_4 H49I_4 109.5 . . ?
C493_4 C494_4 H49J_4 109.5 . . ?
H49I_4 C494_4 H49J_4 109.5 . . ?
C493_4 C494_4 H49K_4 109.5 . . ?
H49I_4 C494_4 H49K_4 109.5 . . ?
H49J_4 C494_4 H49K_4 109.5 . . ?
C51_4 P1_4 C81_4 111.0(5) . . ?
C51_4 P1_4 C71_4 108.9(4) . . ?
C81_4 P1_4 C71_4 110.3(5) . . ?
C51_4 P1_4 C61_4 109.3(4) . . ?
C81_4 P1_4 C61_4 107.6(4) . . ?
C71_4 P1_4 C61_4 109.7(4) . . ?
C56_4 C51_4 C52_4 119.0(8) . . ?
C56_4 C51_4 P1_4 120.0(7) . . ?
C52_4 C51_4 P1_4 120.8(7) . . ?
C53_4 C52_4 C51_4 120.3(9) . . ?
C53_4 C52_4 H52_4 119.8 . . ?
C51_4 C52_4 H52_4 119.8 . . ?
C54_4 C53_4 C52_4 119.9(11) . . ?
C54_4 C53_4 H53_4 120.0 . . ?
C52_4 C53_4 H53_4 120.0 . . ?
C53_4 C54_4 C55_4 120.5(11) . . ?
C53_4 C54_4 H54_4 119.8 . . ?
C55_4 C54_4 H54_4 119.8 . . ?
C56_4 C55_4 C54_4 119.5(10) . . ?
C56_4 C55_4 H55_4 120.3 . . ?
C54_4 C55_4 H55_4 120.3 . . ?
C55_4 C56_4 C51_4 120.8(9) . . ?
C55_4 C56_4 H56_4 119.6 . . ?
C51_4 C56_4 H56_4 119.6 . . ?
C66_4 C61_4 C62_4 119.3(8) . . ?
C66_4 C61_4 P1_4 120.3(7) . . ?
C62_4 C61_4 P1_4 120.3(7) . . ?
C63_4 C62_4 C61_4 119.5(8) . . ?
C63_4 C62_4 H62_4 120.3 . . ?
C61_4 C62_4 H62_4 120.3 . . ?
C64_4 C63_4 C62_4 120.4(9) . . ?
C64_4 C63_4 H63_4 119.8 . . ?
C62_4 C63_4 H63_4 119.8 . . ?
C63_4 C64_4 C65_4 120.6(9) . . ?
C63_4 C64_4 H64_4 119.7 . . ?
C65_4 C64_4 H64_4 119.7 . . ?
C64_4 C65_4 C66_4 119.4(9) . . ?
C64_4 C65_4 H65_4 120.3 . . ?
C66_4 C65_4 H65_4 120.3 . . ?
C61_4 C66_4 C65_4 120.8(9) . . ?
C61_4 C66_4 H66_4 119.6 . . ?
C65_4 C66_4 H66_4 119.6 . . ?
C72_4 C71_4 C76_4 119.4(8) . . ?
C72_4 C71_4 P1_4 121.2(7) . . ?
C76_4 C71_4 P1_4 119.4(7) . . ?
C71_4 C72_4 C73_4 120.3(9) . . ?
C71_4 C72_4 H72_4 119.8 . . ?
C73_4 C72_4 H72_4 119.8 . . ?
C74_4 C73_4 C72_4 120.3(10) . . ?
C74_4 C73_4 H73_4 119.9 . . ?
C72_4 C73_4 H73_4 119.9 . . ?
C73_4 C74_4 C75_4 120.5(10) . . ?
C73_4 C74_4 H74_4 119.8 . . ?
C75_4 C74_4 H74_4 119.8 . . ?
C74_4 C75_4 C76_4 119.7(9) . . ?
C74_4 C75_4 H75_4 120.1 . . ?
C76_4 C75_4 H75_4 120.1 . . ?
C71_4 C76_4 C75_4 119.9(9) . . ?
C71_4 C76_4 H76_4 120.1 . . ?
C75_4 C76_4 H76_4 120.1 . . ?
C82_4 C81_4 C86_4 119.0(8) . . ?
C82_4 C81_4 P1_4 121.9(7) . . ?
C86_4 C81_4 P1_4 119.1(7) . . ?
C81_4 C82_4 C83_4 120.8(10) . . ?
C81_4 C82_4 H82_4 119.6 . . ?
C83_4 C82_4 H82_4 119.6 . . ?
C84_4 C83_4 C82_4 119.8(11) . . ?
C84_4 C83_4 H83_4 120.1 . . ?
C82_4 C83_4 H83_4 120.1 . . ?
C85_4 C84_4 C83_4 120.4(11) . . ?
C85_4 C84_4 H84_4 119.8 . . ?
C83_4 C84_4 H84_4 119.8 . . ?
C84_4 C85_4 C86_4 120.4(11) . . ?
C84_4 C85_4 H85_4 119.8 . . ?
C86_4 C85_4 H85_4 119.8 . . ?
C85_4 C86_4 C81_4 119.5(10) . . ?
C85_4 C86_4 H86_4 120.2 . . ?
C81_4 C86_4 H86_4 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2_1 Al1_1 O1_1 C11_1 -26.9(16) . . . . ?
O3_1 Al1_1 O1_1 C11_1 95.0(15) . . . . ?
O4_1 Al1_1 O1_1 C11_1 -138.2(15) . . . . ?
O1_1 Al1_1 O2_1 C21_1 80.2(9) . . . . ?
O3_1 Al1_1 O2_1 C21_1 -40.7(9) . . . . ?
O4_1 Al1_1 O2_1 C21_1 -166.4(8) . . . . ?
O1_1 Al1_1 O3_1 C31_1 152.0(11) . . . . ?
O2_1 Al1_1 O3_1 C31_1 -80.2(12) . . . . ?
O4_1 Al1_1 O3_1 C31_1 34.1(12) . . . . ?
O1_1 Al1_1 O4_1 C41_1 -49.3(9) . . . . ?
O2_1 Al1_1 O4_1 C41_1 -172.3(8) . . . . ?
O3_1 Al1_1 O4_1 C41_1 69.4(9) . . . . ?
Al1_1 O1_1 C11_1 C12_1 22(2) . . . . ?
Al1_1 O1_1 C11_1 C16_1 -160.1(11) . . . . ?
O1_1 C11_1 C12_1 C13_1 -179.5(8) . . . . ?
C16_1 C11_1 C12_1 C13_1 2.3(13) . . . . ?
O1_1 C11_1 C12_1 C17_1 -1.3(12) . . . . ?
C16_1 C11_1 C12_1 C17_1 -179.5(8) . . . . ?
C11_1 C12_1 C13_1 C14_1 0.8(14) . . . . ?
C17_1 C12_1 C13_1 C14_1 -177.3(8) . . . . ?
C12_1 C13_1 C14_1 C15_1 -3.0(14) . . . . ?
C12_1 C13_1 C14_1 C18_1 177.3(8) . . . . ?
C13_1 C14_1 C15_1 C16_1 2.2(14) . . . . ?
C18_1 C14_1 C15_1 C16_1 -178.1(8) . . . . ?
C14_1 C15_1 C16_1 C11_1 0.8(14) . . . . ?
C14_1 C15_1 C16_1 C19_1 178.5(8) . . . . ?
O1_1 C11_1 C16_1 C15_1 178.8(8) . . . . ?
C12_1 C11_1 C16_1 C15_1 -3.0(12) . . . . ?
O1_1 C11_1 C16_1 C19_1 1.1(13) . . . . ?
C12_1 C11_1 C16_1 C19_1 179.3(8) . . . . ?
C13_1 C12_1 C17_1 C27_1 103.5(9) . . . . ?
C11_1 C12_1 C17_1 C27_1 -74.7(10) . . . . ?
C13_1 C14_1 C18_1 C183_1 77.2(11) . . . . ?
C15_1 C14_1 C18_1 C183_1 -102.5(10) . . . . ?
C13_1 C14_1 C18_1 C182_1 -158.4(10) . . . . ?
C15_1 C14_1 C18_1 C182_1 21.9(13) . . . . ?
C13_1 C14_1 C18_1 C181_1 -39.9(12) . . . . ?
C15_1 C14_1 C18_1 C181_1 140.4(9) . . . . ?
C15_1 C16_1 C19_1 C193_1 123.3(9) . . . . ?
C11_1 C16_1 C19_1 C193_1 -59.1(11) . . . . ?
C15_1 C16_1 C19_1 C191_1 -118.3(9) . . . . ?
C11_1 C16_1 C19_1 C191_1 59.3(11) . . . . ?
C15_1 C16_1 C19_1 C192_1 2.9(12) . . . . ?
C11_1 C16_1 C19_1 C192_1 -179.5(8) . . . . ?
Al1_1 O2_1 C21_1 C22_1 -53.6(12) . . . . ?
Al1_1 O2_1 C21_1 C26_1 125.7(8) . . . . ?
O2_1 C21_1 C22_1 C23_1 -179.4(7) . . . . ?
C26_1 C21_1 C22_1 C23_1 1.3(12) . . . . ?
O2_1 C21_1 C22_1 C27_1 5.5(12) . . . . ?
C26_1 C21_1 C22_1 C27_1 -173.8(7) . . . . ?
C21_1 C22_1 C23_1 C24_1 0.7(13) . . . . ?
C27_1 C22_1 C23_1 C24_1 175.8(8) . . . . ?
C22_1 C23_1 C24_1 C25_1 -1.4(14) . . . . ?
C22_1 C23_1 C24_1 C28_1 178.7(9) . . . . ?
C23_1 C24_1 C25_1 C26_1 0.1(14) . . . . ?
C28_1 C24_1 C25_1 C26_1 -180.0(9) . . . . ?
C24_1 C25_1 C26_1 C21_1 1.8(13) . . . . ?
C24_1 C25_1 C26_1 C29_1 -176.6(8) . . . . ?
O2_1 C21_1 C26_1 C25_1 178.3(7) . . . . ?
C22_1 C21_1 C26_1 C25_1 -2.4(12) . . . . ?
O2_1 C21_1 C26_1 C29_1 -3.3(12) . . . . ?
C22_1 C21_1 C26_1 C29_1 176.0(7) . . . . ?
C23_1 C22_1 C27_1 C17_1 118.1(9) . . . . ?
C21_1 C22_1 C27_1 C17_1 -66.9(10) . . . . ?
C12_1 C17_1 C27_1 C22_1 161.1(6) . . . . ?
C23_1 C24_1 C28_1 C281_1 12.0(16) . . . . ?
C25_1 C24_1 C28_1 C281_1 -167.9(12) . . . . ?
C23_1 C24_1 C28_1 C283_1 134.3(13) . . . . ?
C25_1 C24_1 C28_1 C283_1 -45.6(15) . . . . ?
C23_1 C24_1 C28_1 C282_1 -108.6(14) . . . . ?
C25_1 C24_1 C28_1 C282_1 71.5(14) . . . . ?
C25_1 C26_1 C29_1 C293_1 118.6(9) . . . . ?
C21_1 C26_1 C29_1 C293_1 -59.7(10) . . . . ?
C25_1 C26_1 C29_1 C291_1 -118.0(9) . . . . ?
C21_1 C26_1 C29_1 C291_1 63.7(10) . . . . ?
C25_1 C26_1 C29_1 C292_1 -0.4(11) . . . . ?
C21_1 C26_1 C29_1 C292_1 -178.7(8) . . . . ?
Al1_1 O3_1 C31_1 C32_1 -30.6(16) . . . . ?
Al1_1 O3_1 C31_1 C36_1 150.1(9) . . . . ?
O3_1 C31_1 C32_1 C33_1 174.6(7) . . . . ?
C36_1 C31_1 C32_1 C33_1 -6.1(12) . . . . ?
O3_1 C31_1 C32_1 C37_1 -2.4(12) . . . . ?
C36_1 C31_1 C32_1 C37_1 176.9(7) . . . . ?
C31_1 C32_1 C33_1 C34_1 3.0(13) . . . . ?
C37_1 C32_1 C33_1 C34_1 -180.0(8) . . . . ?
C32_1 C33_1 C34_1 C35_1 1.7(13) . . . . ?
C32_1 C33_1 C34_1 C38_1 180.0(9) . . . . ?
C33_1 C34_1 C35_1 C36_1 -3.7(13) . . . . ?
C38_1 C34_1 C35_1 C36_1 178.0(9) . . . . ?
C34_1 C35_1 C36_1 C31_1 0.8(13) . . . . ?
C34_1 C35_1 C36_1 C39_1 -176.4(8) . . . . ?
O3_1 C31_1 C36_1 C35_1 -176.4(7) . . . . ?
C32_1 C31_1 C36_1 C35_1 4.3(12) . . . . ?
O3_1 C31_1 C36_1 C39_1 0.7(12) . . . . ?
C32_1 C31_1 C36_1 C39_1 -178.6(8) . . . . ?
C33_1 C32_1 C37_1 C47_1 120.6(8) . . . . ?
C31_1 C32_1 C37_1 C47_1 -62.5(10) . . . . ?
C35_1 C34_1 C38_1 C383_1 -101.2(13) . . . . ?
C33_1 C34_1 C38_1 C383_1 80.7(13) . . . . ?
C35_1 C34_1 C38_1 C381_1 146.5(13) . . . . ?
C33_1 C34_1 C38_1 C381_1 -31.7(16) . . . . ?
C35_1 C34_1 C38_1 C382_1 23.7(15) . . . . ?
C33_1 C34_1 C38_1 C382_1 -154.5(11) . . . . ?
C35_1 C36_1 C39_1 C393_1 107.7(9) . . . . ?
C31_1 C36_1 C39_1 C393_1 -69.3(10) . . . . ?
C35_1 C36_1 C39_1 C392_1 -11.5(11) . . . . ?
C31_1 C36_1 C39_1 C392_1 171.4(8) . . . . ?
C35_1 C36_1 C39_1 C391_1 -129.6(8) . . . . ?
C31_1 C36_1 C39_1 C391_1 53.4(10) . . . . ?
Al1_1 O4_1 C41_1 C42_1 -53.0(12) . . . . ?
Al1_1 O4_1 C41_1 C46_1 128.0(8) . . . . ?
O4_1 C41_1 C42_1 C43_1 179.8(7) . . . . ?
C46_1 C41_1 C42_1 C43_1 -1.3(12) . . . . ?
O4_1 C41_1 C42_1 C47_1 2.0(11) . . . . ?
C46_1 C41_1 C42_1 C47_1 -179.1(7) . . . . ?
C41_1 C42_1 C43_1 C44_1 -0.6(13) . . . . ?
C47_1 C42_1 C43_1 C44_1 177.2(8) . . . . ?
C42_1 C43_1 C44_1 C45_1 1.2(13) . . . . ?
C42_1 C43_1 C44_1 C48_1 -172.1(8) . . . . ?
C43_1 C44_1 C45_1 C46_1 0.1(13) . . . . ?
C48_1 C44_1 C45_1 C46_1 173.2(8) . . . . ?
C44_1 C45_1 C46_1 C41_1 -1.8(13) . . . . ?
C44_1 C45_1 C46_1 C49_1 -176.4(8) . . . . ?
O4_1 C41_1 C46_1 C45_1 -178.7(7) . . . . ?
C42_1 C41_1 C46_1 C45_1 2.4(12) . . . . ?
O4_1 C41_1 C46_1 C49_1 -4.1(12) . . . . ?
C42_1 C41_1 C46_1 C49_1 177.0(7) . . . . ?
C43_1 C42_1 C47_1 C37_1 119.3(8) . . . . ?
C41_1 C42_1 C47_1 C37_1 -62.9(10) . . . . ?
C32_1 C37_1 C47_1 C42_1 159.2(7) . . . . ?
C45_1 C44_1 C48_1 C483_1 145.2(9) . . . . ?
C43_1 C44_1 C48_1 C483_1 -41.9(12) . . . . ?
C45_1 C44_1 C48_1 C481_1 19.2(12) . . . . ?
C43_1 C44_1 C48_1 C481_1 -167.9(8) . . . . ?
C45_1 C44_1 C48_1 C482_1 -100.4(10) . . . . ?
C43_1 C44_1 C48_1 C482_1 72.5(10) . . . . ?
C45_1 C46_1 C49_1 C491_1 -133.4(8) . . . . ?
C41_1 C46_1 C49_1 C491_1 52.3(10) . . . . ?
C45_1 C46_1 C49_1 C492_1 107.4(9) . . . . ?
C41_1 C46_1 C49_1 C492_1 -67.0(10) . . . . ?
C45_1 C46_1 C49_1 C493_1 -10.7(11) . . . . ?
C41_1 C46_1 C49_1 C493_1 175.0(7) . . . . ?
C182_1 C18_1 C183_1 C184_1 -60.7(14) . . . . ?
C181_1 C18_1 C183_1 C184_1 -175.1(11) . . . . ?
C14_1 C18_1 C183_1 C184_1 65.2(13) . . . . ?
C191_1 C19_1 C193_1 C194_1 174.4(9) . . . . ?
C16_1 C19_1 C193_1 C194_1 -64.4(11) . . . . ?
C192_1 C19_1 C193_1 C194_1 57.9(12) . . . . ?
C281_1 C28_1 C283_1 C284_1 54.3(19) . . . . ?
C282_1 C28_1 C283_1 C284_1 170.5(17) . . . . ?
C24_1 C28_1 C283_1 C284_1 -70.5(18) . . . . ?
C26_1 C29_1 C293_1 C294_1 -63.4(12) . . . . ?
C291_1 C29_1 C293_1 C294_1 173.1(10) . . . . ?
C292_1 C29_1 C293_1 C294_1 58.6(12) . . . . ?
C381_1 C38_1 C383_1 C384_1 -160(3) . . . . ?
C382_1 C38_1 C383_1 C384_1 -44(3) . . . . ?
C34_1 C38_1 C383_1 C384_1 82(3) . . . . ?
C36_1 C39_1 C393_1 C394_1 -60.9(14) . . . . ?
C392_1 C39_1 C393_1 C394_1 60.6(14) . . . . ?
C391_1 C39_1 C393_1 C394_1 177.0(13) . . . . ?
C481_1 C48_1 C483_1 C484_1 62.9(12) . . . . ?
C44_1 C48_1 C483_1 C484_1 -63.5(13) . . . . ?
C482_1 C48_1 C483_1 C484_1 179.9(10) . . . . ?
C491_1 C49_1 C493_1 C494_1 55.5(10) . . . . ?
C46_1 C49_1 C493_1 C494_1 -69.2(10) . . . . ?
C492_1 C49_1 C493_1 C494_1 171.5(8) . . . . ?
C61_1 P1_1 C51_1 C56_1 -9.4(10) . . . . ?
C71_1 P1_1 C51_1 C56_1 -129.7(9) . . . . ?
C81_1 P1_1 C51_1 C56_1 111.6(9) . . . . ?
C61_1 P1_1 C51_1 C52_1 167.8(8) . . . . ?
C71_1 P1_1 C51_1 C52_1 47.5(9) . . . . ?
C81_1 P1_1 C51_1 C52_1 -71.2(9) . . . . ?
C56_1 C51_1 C52_1 C53_1 -2.4(17) . . . . ?
P1_1 C51_1 C52_1 C53_1 -179.7(9) . . . . ?
C51_1 C52_1 C53_1 C54_1 -1(2) . . . . ?
C52_1 C53_1 C54_1 C55_1 3(2) . . . . ?
C53_1 C54_1 C55_1 C56_1 -1(2) . . . . ?
C52_1 C51_1 C56_1 C55_1 4.4(17) . . . . ?
P1_1 C51_1 C56_1 C55_1 -178.5(10) . . . . ?
C54_1 C55_1 C56_1 C51_1 -3(2) . . . . ?
C71_1 P1_1 C61_1 C62_1 -175.8(7) . . . . ?
C51_1 P1_1 C61_1 C62_1 64.7(8) . . . . ?
C81_1 P1_1 C61_1 C62_1 -57.7(8) . . . . ?
C71_1 P1_1 C61_1 C66_1 0.3(8) . . . . ?
C51_1 P1_1 C61_1 C66_1 -119.3(7) . . . . ?
C81_1 P1_1 C61_1 C66_1 118.3(7) . . . . ?
C66_1 C61_1 C62_1 C63_1 0.9(13) . . . . ?
P1_1 C61_1 C62_1 C63_1 176.9(7) . . . . ?
C61_1 C62_1 C63_1 C64_1 0.0(14) . . . . ?
C62_1 C63_1 C64_1 C65_1 -0.3(15) . . . . ?
C63_1 C64_1 C65_1 C66_1 -0.3(15) . . . . ?
C64_1 C65_1 C66_1 C61_1 1.1(14) . . . . ?
C62_1 C61_1 C66_1 C65_1 -1.4(13) . . . . ?
P1_1 C61_1 C66_1 C65_1 -177.5(7) . . . . ?
C61_1 P1_1 C71_1 C76_1 94.2(8) . . . . ?
C51_1 P1_1 C71_1 C76_1 -144.8(7) . . . . ?
C81_1 P1_1 C71_1 C76_1 -24.3(9) . . . . ?
C61_1 P1_1 C71_1 C72_1 -82.1(8) . . . . ?
C51_1 P1_1 C71_1 C72_1 38.9(8) . . . . ?
C81_1 P1_1 C71_1 C72_1 159.5(7) . . . . ?
C76_1 C71_1 C72_1 C73_1 0.7(13) . . . . ?
P1_1 C71_1 C72_1 C73_1 177.1(7) . . . . ?
C71_1 C72_1 C73_1 C74_1 0.4(15) . . . . ?
C72_1 C73_1 C74_1 C75_1 -0.2(16) . . . . ?
C73_1 C74_1 C75_1 C76_1 -1.2(16) . . . . ?
C74_1 C75_1 C76_1 C71_1 2.3(15) . . . . ?
C72_1 C71_1 C76_1 C75_1 -2.1(14) . . . . ?
P1_1 C71_1 C76_1 C75_1 -178.4(7) . . . . ?
C61_1 P1_1 C81_1 C82_1 -5.6(9) . . . . ?
C71_1 P1_1 C81_1 C82_1 113.4(8) . . . . ?
C51_1 P1_1 C81_1 C82_1 -127.8(8) . . . . ?
C61_1 P1_1 C81_1 C86_1 -177.3(8) . . . . ?
C71_1 P1_1 C81_1 C86_1 -58.3(9) . . . . ?
C51_1 P1_1 C81_1 C86_1 60.5(9) . . . . ?
C86_1 C81_1 C82_1 C83_1 -1.9(14) . . . . ?
P1_1 C81_1 C82_1 C83_1 -173.7(7) . . . . ?
C81_1 C82_1 C83_1 C84_1 1.3(14) . . . . ?
C82_1 C83_1 C84_1 C85_1 -1.3(16) . . . . ?
C83_1 C84_1 C85_1 C86_1 1.9(17) . . . . ?
C82_1 C81_1 C86_1 C85_1 2.6(16) . . . . ?
P1_1 C81_1 C86_1 C85_1 174.5(9) . . . . ?
C84_1 C85_1 C86_1 C81_1 -2.6(18) . . . . ?
O4_2 Al1_2 O1_2 C11_2 -51.7(10) . . . . ?
O2_2 Al1_2 O1_2 C11_2 66.2(11) . . . . ?
O3_2 Al1_2 O1_2 C11_2 -176.1(10) . . . . ?
O1_2 Al1_2 O2_2 C21_2 36.7(14) . . . . ?
O4_2 Al1_2 O2_2 C21_2 153.6(12) . . . . ?
O3_2 Al1_2 O2_2 C21_2 -76.1(13) . . . . ?
O1_2 Al1_2 O3_2 C31_2 -167.2(9) . . . . ?
O4_2 Al1_2 O3_2 C31_2 79.9(10) . . . . ?
O2_2 Al1_2 O3_2 C31_2 -42.4(10) . . . . ?
O1_2 Al1_2 O4_2 C41_2 -153.1(13) . . . . ?
O2_2 Al1_2 O4_2 C41_2 80.8(14) . . . . ?
O3_2 Al1_2 O4_2 C41_2 -42.6(15) . . . . ?
Al1_2 O1_2 C11_2 C12_2 -55.9(14) . . . . ?
Al1_2 O1_2 C11_2 C16_2 129.6(9) . . . . ?
O1_2 C11_2 C12_2 C13_2 -177.9(8) . . . . ?
C16_2 C11_2 C12_2 C13_2 -3.3(13) . . . . ?
O1_2 C11_2 C12_2 C17_2 6.3(13) . . . . ?
C16_2 C11_2 C12_2 C17_2 -179.1(8) . . . . ?
C11_2 C12_2 C13_2 C14_2 2.8(14) . . . . ?
C17_2 C12_2 C13_2 C14_2 178.6(9) . . . . ?
C12_2 C13_2 C14_2 C15_2 -2.1(15) . . . . ?
C12_2 C13_2 C14_2 C18_2 -179.7(9) . . . . ?
C13_2 C14_2 C15_2 C16_2 2.2(16) . . . . ?
C18_2 C14_2 C15_2 C16_2 179.7(10) . . . . ?
C14_2 C15_2 C16_2 C11_2 -2.8(16) . . . . ?
C14_2 C15_2 C16_2 C19_2 -179.5(11) . . . . ?
O1_2 C11_2 C16_2 C15_2 177.7(9) . . . . ?
C12_2 C11_2 C16_2 C15_2 3.2(14) . . . . ?
O1_2 C11_2 C16_2 C19_2 -5.6(15) . . . . ?
C12_2 C11_2 C16_2 C19_2 179.9(10) . . . . ?
C13_2 C12_2 C17_2 C27_2 118.8(9) . . . . ?
C11_2 C12_2 C17_2 C27_2 -65.4(11) . . . . ?
C15_2 C14_2 C18_2 C183_2 -123.1(12) . . . . ?
C13_2 C14_2 C18_2 C183_2 54.3(13) . . . . ?
C15_2 C14_2 C18_2 C181_2 -0.4(15) . . . . ?
C13_2 C14_2 C18_2 C181_2 177.0(10) . . . . ?
C15_2 C14_2 C18_2 C182_2 123.2(11) . . . . ?
C13_2 C14_2 C18_2 C182_2 -59.4(13) . . . . ?
C15_2 C16_2 C19_2 C193_2 114.1(12) . . . . ?
C11_2 C16_2 C19_2 C193_2 -62.5(13) . . . . ?
C15_2 C16_2 C19_2 C191_2 -6.5(16) . . . . ?
C11_2 C16_2 C19_2 C191_2 176.8(11) . . . . ?
C15_2 C16_2 C19_2 C192_2 -124.0(11) . . . . ?
C11_2 C16_2 C19_2 C192_2 59.4(14) . . . . ?
Al1_2 O2_2 C21_2 C22_2 -29.0(17) . . . . ?
Al1_2 O2_2 C21_2 C26_2 150.8(10) . . . . ?
O2_2 C21_2 C22_2 C23_2 175.2(8) . . . . ?
C26_2 C21_2 C22_2 C23_2 -4.6(13) . . . . ?
O2_2 C21_2 C22_2 C27_2 -2.8(12) . . . . ?
C26_2 C21_2 C22_2 C27_2 177.5(8) . . . . ?
C21_2 C22_2 C23_2 C24_2 1.8(14) . . . . ?
C27_2 C22_2 C23_2 C24_2 179.6(8) . . . . ?
C22_2 C23_2 C24_2 C25_2 1.2(14) . . . . ?
C22_2 C23_2 C24_2 C28_2 179.9(9) . . . . ?
C23_2 C24_2 C25_2 C26_2 -1.4(14) . . . . ?
C28_2 C24_2 C25_2 C26_2 179.9(9) . . . . ?
C24_2 C25_2 C26_2 C21_2 -1.4(14) . . . . ?
C24_2 C25_2 C26_2 C29_2 -177.1(8) . . . . ?
O2_2 C21_2 C26_2 C25_2 -175.4(8) . . . . ?
C22_2 C21_2 C26_2 C25_2 4.4(12) . . . . ?
O2_2 C21_2 C26_2 C29_2 0.1(13) . . . . ?
C22_2 C21_2 C26_2 C29_2 179.9(8) . . . . ?
C23_2 C22_2 C27_2 C17_2 117.0(9) . . . . ?
C21_2 C22_2 C27_2 C17_2 -65.1(10) . . . . ?
C12_2 C17_2 C27_2 C22_2 160.5(7) . . . . ?
C25_2 C24_2 C28_2 C283_2 -51.0(14) . . . . ?
C23_2 C24_2 C28_2 C283_2 130.3(13) . . . . ?
C25_2 C24_2 C28_2 C281_2 177.2(10) . . . . ?
C23_2 C24_2 C28_2 C281_2 -1.5(14) . . . . ?
C25_2 C24_2 C28_2 C282_2 59.1(13) . . . . ?
C23_2 C24_2 C28_2 C282_2 -119.6(12) . . . . ?
C25_2 C26_2 C29_2 C293_2 102.4(9) . . . . ?
C21_2 C26_2 C29_2 C293_2 -73.1(10) . . . . ?
C25_2 C26_2 C29_2 C291_2 -16.0(11) . . . . ?
C21_2 C26_2 C29_2 C291_2 168.6(8) . . . . ?
C25_2 C26_2 C29_2 C292_2 -134.6(9) . . . . ?
C21_2 C26_2 C29_2 C292_2 50.0(11) . . . . ?
Al1_2 O3_2 C31_2 C32_2 -50.1(13) . . . . ?
Al1_2 O3_2 C31_2 C36_2 132.3(8) . . . . ?
O3_2 C31_2 C32_2 C33_2 -177.3(8) . . . . ?
C36_2 C31_2 C32_2 C33_2 0.4(13) . . . . ?
O3_2 C31_2 C32_2 C37_2 6.5(12) . . . . ?
C36_2 C31_2 C32_2 C37_2 -175.8(8) . . . . ?
C31_2 C32_2 C33_2 C34_2 -0.2(14) . . . . ?
C37_2 C32_2 C33_2 C34_2 176.0(8) . . . . ?
C32_2 C33_2 C34_2 C35_2 0.3(14) . . . . ?
C32_2 C33_2 C34_2 C38_2 -177.8(8) . . . . ?
C33_2 C34_2 C35_2 C36_2 -0.6(14) . . . . ?
C38_2 C34_2 C35_2 C36_2 177.5(8) . . . . ?
C34_2 C35_2 C36_2 C31_2 0.8(13) . . . . ?
C34_2 C35_2 C36_2 C39_2 -175.9(8) . . . . ?
O3_2 C31_2 C36_2 C35_2 177.0(8) . . . . ?
C32_2 C31_2 C36_2 C35_2 -0.7(13) . . . . ?
O3_2 C31_2 C36_2 C39_2 -6.3(13) . . . . ?
C32_2 C31_2 C36_2 C39_2 176.1(8) . . . . ?
C33_2 C32_2 C37_2 C47_2 114.4(10) . . . . ?
C31_2 C32_2 C37_2 C47_2 -69.4(11) . . . . ?
C33_2 C34_2 C38_2 C383_2 98.7(15) . . . . ?
C35_2 C34_2 C38_2 C383_2 -79.3(16) . . . . ?
C33_2 C34_2 C38_2 C382_2 -23.2(15) . . . . ?
C35_2 C34_2 C38_2 C382_2 158.9(11) . . . . ?
C33_2 C34_2 C38_2 C381_2 -141.4(13) . . . . ?
C35_2 C34_2 C38_2 C381_2 40.6(15) . . . . ?
C35_2 C36_2 C39_2 C393_2 118.6(9) . . . . ?
C31_2 C36_2 C39_2 C393_2 -58.0(11) . . . . ?
C35_2 C36_2 C39_2 C392_2 -2.3(12) . . . . ?
C31_2 C36_2 C39_2 C392_2 -178.9(8) . . . . ?
C35_2 C36_2 C39_2 C391_2 -119.4(10) . . . . ?
C31_2 C36_2 C39_2 C391_2 64.0(11) . . . . ?
Al1_2 O4_2 C41_2 C42_2 37.1(19) . . . . ?
Al1_2 O4_2 C41_2 C46_2 -144.2(11) . . . . ?
O4_2 C41_2 C42_2 C43_2 -177.5(9) . . . . ?
C46_2 C41_2 C42_2 C43_2 3.8(15) . . . . ?
O4_2 C41_2 C42_2 C47_2 -2.7(14) . . . . ?
C46_2 C41_2 C42_2 C47_2 178.6(9) . . . . ?
C41_2 C42_2 C43_2 C44_2 -2.1(15) . . . . ?
C47_2 C42_2 C43_2 C44_2 -176.9(9) . . . . ?
C42_2 C43_2 C44_2 C45_2 0.1(16) . . . . ?
C42_2 C43_2 C44_2 C48_2 176.5(10) . . . . ?
C43_2 C44_2 C45_2 C46_2 0.2(17) . . . . ?
C48_2 C44_2 C45_2 C46_2 -176.2(10) . . . . ?
C44_2 C45_2 C46_2 C41_2 1.5(17) . . . . ?
C44_2 C45_2 C46_2 C49_2 179.0(11) . . . . ?
O4_2 C41_2 C46_2 C45_2 177.9(9) . . . . ?
C42_2 C41_2 C46_2 C45_2 -3.4(15) . . . . ?
O4_2 C41_2 C46_2 C49_2 0.5(15) . . . . ?
C42_2 C41_2 C46_2 C49_2 179.1(9) . . . . ?
C43_2 C42_2 C47_2 C37_2 96.8(10) . . . . ?
C41_2 C42_2 C47_2 C37_2 -78.0(11) . . . . ?
C32_2 C37_2 C47_2 C42_2 163.6(7) . . . . ?
C43_2 C44_2 C48_2 C483_2 78.3(14) . . . . ?
C45_2 C44_2 C48_2 C483_2 -105.5(13) . . . . ?
C43_2 C44_2 C48_2 C482_2 -154.9(11) . . . . ?
C45_2 C44_2 C48_2 C482_2 21.3(16) . . . . ?
C43_2 C44_2 C48_2 C481_2 -34.3(15) . . . . ?
C45_2 C44_2 C48_2 C481_2 141.9(13) . . . . ?
C45_2 C46_2 C49_2 C493_2 123.3(11) . . . . ?
C41_2 C46_2 C49_2 C493_2 -59.4(13) . . . . ?
C45_2 C46_2 C49_2 C491_2 -115.8(11) . . . . ?
C41_2 C46_2 C49_2 C491_2 61.6(13) . . . . ?
C45_2 C46_2 C49_2 C492_2 2.0(15) . . . . ?
C41_2 C46_2 C49_2 C492_2 179.3(11) . . . . ?
C181_2 C18_2 C183_2 C184_2 -70.7(14) . . . . ?
C14_2 C18_2 C183_2 C184_2 53.9(15) . . . . ?
C182_2 C18_2 C183_2 C184_2 171.7(12) . . . . ?
C16_2 C19_2 C193_2 C194_2 -94(3) . . . . ?
C191_2 C19_2 C193_2 C194_2 28(3) . . . . ?
C192_2 C19_2 C193_2 C194_2 142(3) . . . . ?
C281_2 C28_2 C283_2 C284_2 75.4(19) . . . . ?
C282_2 C28_2 C283_2 C284_2 -171.9(17) . . . . ?
C24_2 C28_2 C283_2 C284_2 -56(2) . . . . ?
C291_2 C29_2 C293_2 C294_2 -54.4(12) . . . . ?
C26_2 C29_2 C293_2 C294_2 -174.3(10) . . . . ?
C292_2 C29_2 C293_2 C294_2 63.0(12) . . . . ?
C382_2 C38_2 C383_2 C384_2 122(3) . . . . ?
C381_2 C38_2 C383_2 C384_2 -126(3) . . . . ?
C34_2 C38_2 C383_2 C384_2 -3(3) . . . . ?
C36_2 C39_2 C393_2 C394_2 -60.1(11) . . . . ?
C392_2 C39_2 C393_2 C394_2 62.9(11) . . . . ?
C391_2 C39_2 C393_2 C394_2 179.2(9) . . . . ?
C482_2 C48_2 C483_2 C484_2 -62.4(18) . . . . ?
C44_2 C48_2 C483_2 C484_2 64.7(17) . . . . ?
C481_2 C48_2 C483_2 C484_2 -177.2(15) . . . . ?
C491_2 C49_2 C493_2 C494_2 169.4(13) . . . . ?
C46_2 C49_2 C493_2 C494_2 -68.8(15) . . . . ?
C492_2 C49_2 C493_2 C494_2 54.9(15) . . . . ?
C81_2 P1_2 C51_2 C52_2 -141.9(8) . . . . ?
C61_2 P1_2 C51_2 C52_2 -21.9(9) . . . . ?
C71_2 P1_2 C51_2 C52_2 96.9(8) . . . . ?
C81_2 P1_2 C51_2 C56_2 36.6(9) . . . . ?
C61_2 P1_2 C51_2 C56_2 156.6(7) . . . . ?
C71_2 P1_2 C51_2 C56_2 -84.6(8) . . . . ?
C56_2 C51_2 C52_2 C53_2 0.2(14) . . . . ?
P1_2 C51_2 C52_2 C53_2 178.7(8) . . . . ?
C51_2 C52_2 C53_2 C54_2 -0.9(16) . . . . ?
C52_2 C53_2 C54_2 C55_2 1.0(16) . . . . ?
C53_2 C54_2 C55_2 C56_2 -0.5(16) . . . . ?
C54_2 C55_2 C56_2 C51_2 -0.2(16) . . . . ?
C52_2 C51_2 C56_2 C55_2 0.3(14) . . . . ?
P1_2 C51_2 C56_2 C55_2 -178.2(8) . . . . ?
C81_2 P1_2 C61_2 C66_2 -157.2(7) . . . . ?
C71_2 P1_2 C61_2 C66_2 -35.7(9) . . . . ?
C51_2 P1_2 C61_2 C66_2 84.6(8) . . . . ?
C81_2 P1_2 C61_2 C62_2 28.2(9) . . . . ?
C71_2 P1_2 C61_2 C62_2 149.7(8) . . . . ?
C51_2 P1_2 C61_2 C62_2 -89.9(9) . . . . ?
C66_2 C61_2 C62_2 C63_2 -3.2(16) . . . . ?
P1_2 C61_2 C62_2 C63_2 171.4(9) . . . . ?
C61_2 C62_2 C63_2 C64_2 2.2(17) . . . . ?
C62_2 C63_2 C64_2 C65_2 -0.7(18) . . . . ?
C63_2 C64_2 C65_2 C66_2 0.3(17) . . . . ?
C64_2 C65_2 C66_2 C61_2 -1.3(16) . . . . ?
C62_2 C61_2 C66_2 C65_2 2.8(15) . . . . ?
P1_2 C61_2 C66_2 C65_2 -171.9(8) . . . . ?
C81_2 P1_2 C71_2 C76_2 -105.6(8) . . . . ?
C61_2 P1_2 C71_2 C76_2 133.2(8) . . . . ?
C51_2 P1_2 C71_2 C76_2 13.6(9) . . . . ?
C81_2 P1_2 C71_2 C72_2 73.3(9) . . . . ?
C61_2 P1_2 C71_2 C72_2 -48.0(9) . . . . ?
C51_2 P1_2 C71_2 C72_2 -167.5(8) . . . . ?
C76_2 C71_2 C72_2 C73_2 0.0(15) . . . . ?
P1_2 C71_2 C72_2 C73_2 -178.9(8) . . . . ?
C71_2 C72_2 C73_2 C74_2 -0.8(16) . . . . ?
C72_2 C73_2 C74_2 C75_2 0.3(17) . . . . ?
C73_2 C74_2 C75_2 C76_2 0.9(16) . . . . ?
C72_2 C71_2 C76_2 C75_2 1.3(14) . . . . ?
P1_2 C71_2 C76_2 C75_2 -179.8(7) . . . . ?
C74_2 C75_2 C76_2 C71_2 -1.7(15) . . . . ?
C61_2 P1_2 C81_2 C86_2 103.9(11) . . . . ?
C71_2 P1_2 C81_2 C86_2 -15.9(12) . . . . ?
C51_2 P1_2 C81_2 C86_2 -136.9(11) . . . . ?
C61_2 P1_2 C81_2 C82_2 -78.0(9) . . . . ?
C71_2 P1_2 C81_2 C82_2 162.2(8) . . . . ?
C51_2 P1_2 C81_2 C82_2 41.2(9) . . . . ?
C86_2 C81_2 C82_2 C83_2 -4.5(17) . . . . ?
P1_2 C81_2 C82_2 C83_2 177.3(8) . . . . ?
C81_2 C82_2 C83_2 C84_2 1.7(19) . . . . ?
C82_2 C83_2 C84_2 C85_2 1(3) . . . . ?
C83_2 C84_2 C85_2 C86_2 -1(3) . . . . ?
C82_2 C81_2 C86_2 C85_2 5(2) . . . . ?
P1_2 C81_2 C86_2 C85_2 -177.0(15) . . . . ?
C84_2 C85_2 C86_2 C81_2 -2(3) . . . . ?
O3_3 Al1_3 O1_3 C11_3 131.9(15) . . . . ?
O4_3 Al1_3 O1_3 C11_3 -101.8(15) . . . . ?
O2_3 Al1_3 O1_3 C11_3 10.7(17) . . . . ?
O3_3 Al1_3 O2_3 C21_3 -51.3(10) . . . . ?
O1_3 Al1_3 O2_3 C21_3 67.7(10) . . . . ?
O4_3 Al1_3 O2_3 C21_3 -177.1(9) . . . . ?
O1_3 Al1_3 O3_3 C31_3 162.4(11) . . . . ?
O4_3 Al1_3 O3_3 C31_3 45.2(12) . . . . ?
O2_3 Al1_3 O3_3 C31_3 -68.8(11) . . . . ?
O3_3 Al1_3 O4_3 C41_3 52.9(11) . . . . ?
O1_3 Al1_3 O4_3 C41_3 -63.4(11) . . . . ?
O2_3 Al1_3 O4_3 C41_3 171.1(10) . . . . ?
Al1_3 O1_3 C11_3 C12_3 -11(2) . . . . ?
Al1_3 O1_3 C11_3 C16_3 169.0(11) . . . . ?
O1_3 C11_3 C12_3 C13_3 -178.4(8) . . . . ?
C16_3 C11_3 C12_3 C13_3 2.0(14) . . . . ?
O1_3 C11_3 C12_3 C17_3 -1.0(13) . . . . ?
C16_3 C11_3 C12_3 C17_3 179.4(8) . . . . ?
C11_3 C12_3 C13_3 C14_3 -2.1(16) . . . . ?
C17_3 C12_3 C13_3 C14_3 -179.4(10) . . . . ?
C12_3 C13_3 C14_3 C15_3 1.5(17) . . . . ?
C12_3 C13_3 C14_3 C18_3 -169.7(11) . . . . ?
C13_3 C14_3 C15_3 C16_3 -0.9(18) . . . . ?
C18_3 C14_3 C15_3 C16_3 170.5(11) . . . . ?
C14_3 C15_3 C16_3 C11_3 0.9(16) . . . . ?
C14_3 C15_3 C16_3 C19_3 -179.2(10) . . . . ?
O1_3 C11_3 C16_3 C15_3 179.0(9) . . . . ?
C12_3 C11_3 C16_3 C15_3 -1.4(14) . . . . ?
O1_3 C11_3 C16_3 C19_3 -1.0(13) . . . . ?
C12_3 C11_3 C16_3 C19_3 178.6(8) . . . . ?
C13_3 C12_3 C17_3 C27_3 109.2(10) . . . . ?
C11_3 C12_3 C17_3 C27_3 -68.2(10) . . . . ?
C15_3 C14_3 C18_3 C182_3 -164.9(14) . . . . ?
C13_3 C14_3 C18_3 C182_3 5.8(19) . . . . ?
C15_3 C14_3 C18_3 C183_3 69.0(15) . . . . ?
C13_3 C14_3 C18_3 C183_3 -120.3(14) . . . . ?
C15_3 C14_3 C18_3 C181_3 -42.0(17) . . . . ?
C13_3 C14_3 C18_3 C181_3 128.7(13) . . . . ?
C15_3 C16_3 C19_3 C193_3 117.4(10) . . . . ?
C11_3 C16_3 C19_3 C193_3 -62.6(11) . . . . ?
C15_3 C16_3 C19_3 C191_3 -120.3(10) . . . . ?
C11_3 C16_3 C19_3 C191_3 59.7(11) . . . . ?
C15_3 C16_3 C19_3 C192_3 -2.9(13) . . . . ?
C11_3 C16_3 C19_3 C192_3 177.0(9) . . . . ?
Al1_3 O2_3 C21_3 C22_3 -46.8(14) . . . . ?
Al1_3 O2_3 C21_3 C26_3 134.3(8) . . . . ?
O2_3 C21_3 C22_3 C23_3 177.5(8) . . . . ?
C26_3 C21_3 C22_3 C23_3 -3.5(13) . . . . ?
O2_3 C21_3 C22_3 C27_3 3.6(12) . . . . ?
C26_3 C21_3 C22_3 C27_3 -177.4(8) . . . . ?
C21_3 C22_3 C23_3 C24_3 3.7(14) . . . . ?
C27_3 C22_3 C23_3 C24_3 177.6(9) . . . . ?
C22_3 C23_3 C24_3 C25_3 -1.5(15) . . . . ?
C22_3 C23_3 C24_3 C28_3 177.4(9) . . . . ?
C23_3 C24_3 C25_3 C26_3 -1.1(16) . . . . ?
C28_3 C24_3 C25_3 C26_3 -179.9(10) . . . . ?
C24_3 C25_3 C26_3 C21_3 1.2(15) . . . . ?
C24_3 C25_3 C26_3 C29_3 -177.5(10) . . . . ?
O2_3 C21_3 C26_3 C25_3 -179.9(8) . . . . ?
C22_3 C21_3 C26_3 C25_3 1.1(13) . . . . ?
O2_3 C21_3 C26_3 C29_3 -1.2(13) . . . . ?
C22_3 C21_3 C26_3 C29_3 179.8(8) . . . . ?
C23_3 C22_3 C27_3 C17_3 117.6(9) . . . . ?
C21_3 C22_3 C27_3 C17_3 -68.5(11) . . . . ?
C12_3 C17_3 C27_3 C22_3 162.5(7) . . . . ?
C25_3 C24_3 C28_3 C283_3 -48.9(15) . . . . ?
C23_3 C24_3 C28_3 C283_3 132.4(12) . . . . ?
C25_3 C24_3 C28_3 C282_3 72.1(14) . . . . ?
C23_3 C24_3 C28_3 C282_3 -106.6(13) . . . . ?
C25_3 C24_3 C28_3 C281_3 -171.9(14) . . . . ?
C23_3 C24_3 C28_3 C281_3 9.4(17) . . . . ?
C25_3 C26_3 C29_3 C293_3 117.1(10) . . . . ?
C21_3 C26_3 C29_3 C293_3 -61.6(11) . . . . ?
C25_3 C26_3 C29_3 C291_3 -121.0(10) . . . . ?
C21_3 C26_3 C29_3 C291_3 60.3(12) . . . . ?
C25_3 C26_3 C29_3 C292_3 -3.3(13) . . . . ?
C21_3 C26_3 C29_3 C292_3 178.1(9) . . . . ?
Al1_3 O3_3 C31_3 C32_3 -34.8(16) . . . . ?
Al1_3 O3_3 C31_3 C36_3 146.2(9) . . . . ?
O3_3 C31_3 C32_3 C33_3 176.9(8) . . . . ?
C36_3 C31_3 C32_3 C33_3 -4.1(13) . . . . ?
O3_3 C31_3 C32_3 C37_3 -1.8(12) . . . . ?
C36_3 C31_3 C32_3 C37_3 177.2(8) . . . . ?
C31_3 C32_3 C33_3 C34_3 2.9(13) . . . . ?
C37_3 C32_3 C33_3 C34_3 -178.4(8) . . . . ?
C32_3 C33_3 C34_3 C35_3 -1.1(13) . . . . ?
C32_3 C33_3 C34_3 C38_3 178.8(8) . . . . ?
C33_3 C34_3 C35_3 C36_3 0.5(14) . . . . ?
C38_3 C34_3 C35_3 C36_3 -179.4(8) . . . . ?
C34_3 C35_3 C36_3 C31_3 -1.8(14) . . . . ?
C34_3 C35_3 C36_3 C39_3 -179.9(9) . . . . ?
O3_3 C31_3 C36_3 C35_3 -177.5(8) . . . . ?
C32_3 C31_3 C36_3 C35_3 3.5(13) . . . . ?
O3_3 C31_3 C36_3 C39_3 0.6(13) . . . . ?
C32_3 C31_3 C36_3 C39_3 -178.4(8) . . . . ?
C33_3 C32_3 C37_3 C47_3 117.9(8) . . . . ?
C31_3 C32_3 C37_3 C47_3 -63.4(10) . . . . ?
C35_3 C34_3 C38_3 C383_3 -115.6(10) . . . . ?
C33_3 C34_3 C38_3 C383_3 64.5(11) . . . . ?
C35_3 C34_3 C38_3 C382_3 7.6(13) . . . . ?
C33_3 C34_3 C38_3 C382_3 -172.4(9) . . . . ?
C35_3 C34_3 C38_3 C381_3 128.6(10) . . . . ?
C33_3 C34_3 C38_3 C381_3 -51.4(11) . . . . ?
C35_3 C36_3 C39_3 C393_3 110.1(9) . . . . ?
C31_3 C36_3 C39_3 C393_3 -67.9(11) . . . . ?
C35_3 C36_3 C39_3 C391_3 -126.3(10) . . . . ?
C31_3 C36_3 C39_3 C391_3 55.6(12) . . . . ?
C35_3 C36_3 C39_3 C392_3 -9.1(12) . . . . ?
C31_3 C36_3 C39_3 C392_3 172.9(9) . . . . ?
Al1_3 O4_3 C41_3 C42_3 -43.1(15) . . . . ?
Al1_3 O4_3 C41_3 C46_3 137.2(9) . . . . ?
O4_3 C41_3 C42_3 C43_3 -176.7(7) . . . . ?
C46_3 C41_3 C42_3 C43_3 3.0(13) . . . . ?
O4_3 C41_3 C42_3 C47_3 2.2(12) . . . . ?
C46_3 C41_3 C42_3 C47_3 -178.0(8) . . . . ?
C41_3 C42_3 C43_3 C44_3 -0.5(13) . . . . ?
C47_3 C42_3 C43_3 C44_3 -179.5(8) . . . . ?
C42_3 C43_3 C44_3 C45_3 -1.4(13) . . . . ?
C42_3 C43_3 C44_3 C48_3 -174.2(8) . . . . ?
C43_3 C44_3 C45_3 C46_3 0.8(14) . . . . ?
C48_3 C44_3 C45_3 C46_3 173.4(9) . . . . ?
C44_3 C45_3 C46_3 C41_3 1.6(14) . . . . ?
C44_3 C45_3 C46_3 C49_3 -174.6(8) . . . . ?
O4_3 C41_3 C46_3 C45_3 176.2(8) . . . . ?
C42_3 C41_3 C46_3 C45_3 -3.5(12) . . . . ?
O4_3 C41_3 C46_3 C49_3 -7.4(12) . . . . ?
C42_3 C41_3 C46_3 C49_3 172.8(8) . . . . ?
C43_3 C42_3 C47_3 C37_3 112.1(9) . . . . ?
C41_3 C42_3 C47_3 C37_3 -66.8(10) . . . . ?
C32_3 C37_3 C47_3 C42_3 160.9(7) . . . . ?
C45_3 C44_3 C48_3 C483_3 144.4(11) . . . . ?
C43_3 C44_3 C48_3 C483_3 -43.2(13) . . . . ?
C45_3 C44_3 C48_3 C481_3 24.8(12) . . . . ?
C43_3 C44_3 C48_3 C481_3 -162.8(8) . . . . ?
C45_3 C44_3 C48_3 C482_3 -93.7(11) . . . . ?
C43_3 C44_3 C48_3 C482_3 78.7(10) . . . . ?
C45_3 C46_3 C49_3 C493_3 -124.0(9) . . . . ?
C41_3 C46_3 C49_3 C493_3 59.9(10) . . . . ?
C45_3 C46_3 C49_3 C491_3 -2.2(12) . . . . ?
C41_3 C46_3 C49_3 C491_3 -178.3(8) . . . . ?
C45_3 C46_3 C49_3 C492_3 115.8(9) . . . . ?
C41_3 C46_3 C49_3 C492_3 -60.4(10) . . . . ?
C182_3 C18_3 C183_3 C184_3 -54(2) . . . . ?
C14_3 C18_3 C183_3 C184_3 71.6(18) . . . . ?
C181_3 C18_3 C183_3 C184_3 -169.3(16) . . . . ?
C16_3 C19_3 C193_3 C194_3 -179.6(10) . . . . ?
C191_3 C19_3 C193_3 C194_3 59.3(13) . . . . ?
C192_3 C19_3 C193_3 C194_3 -57.4(13) . . . . ?
C282_3 C28_3 C283_3 C284_3 179.3(14) . . . . ?
C281_3 C28_3 C283_3 C284_3 63.4(17) . . . . ?
C24_3 C28_3 C283_3 C284_3 -60.4(16) . . . . ?
C26_3 C29_3 C293_3 C294_3 -64.7(14) . . . . ?
C291_3 C29_3 C293_3 C294_3 173.6(12) . . . . ?
C292_3 C29_3 C293_3 C294_3 57.8(14) . . . . ?
C382_3 C38_3 C383_3 C384_3 -63.5(12) . . . . ?
C34_3 C38_3 C383_3 C384_3 61.7(11) . . . . ?
C381_3 C38_3 C383_3 C384_3 -178.7(9) . . . . ?
C36_3 C39_3 C393_3 C394_3 -59.8(13) . . . . ?
C391_3 C39_3 C393_3 C394_3 177.8(12) . . . . ?
C392_3 C39_3 C393_3 C394_3 61.5(14) . . . . ?
C481_3 C48_3 C483_3 C484_3 -65.1(16) . . . . ?
C44_3 C48_3 C483_3 C484_3 173.7(12) . . . . ?
C482_3 C48_3 C483_3 C484_3 54.7(16) . . . . ?
C491_3 C49_3 C493_3 C494_3 -68.0(10) . . . . ?
C46_3 C49_3 C493_3 C494_3 54.4(10) . . . . ?
C492_3 C49_3 C493_3 C494_3 176.1(8) . . . . ?
C71_3 P1_3 C51_3 C52_3 35.1(9) . . . . ?
C81_3 P1_3 C51_3 C52_3 155.8(8) . . . . ?
C61_3 P1_3 C51_3 C52_3 -85.3(8) . . . . ?
C71_3 P1_3 C51_3 C56_3 -141.0(8) . . . . ?
C81_3 P1_3 C51_3 C56_3 -20.2(9) . . . . ?
C61_3 P1_3 C51_3 C56_3 98.7(8) . . . . ?
C56_3 C51_3 C52_3 C53_3 0.5(15) . . . . ?
P1_3 C51_3 C52_3 C53_3 -175.6(8) . . . . ?
C51_3 C52_3 C53_3 C54_3 -2.0(16) . . . . ?
C52_3 C53_3 C54_3 C55_3 1.5(16) . . . . ?
C53_3 C54_3 C55_3 C56_3 0.5(16) . . . . ?
C52_3 C51_3 C56_3 C55_3 1.5(15) . . . . ?
P1_3 C51_3 C56_3 C55_3 177.6(8) . . . . ?
C54_3 C55_3 C56_3 C51_3 -2.0(15) . . . . ?
C71_3 P1_3 C61_3 C62_3 -102.8(8) . . . . ?
C81_3 P1_3 C61_3 C62_3 135.0(8) . . . . ?
C51_3 P1_3 C61_3 C62_3 16.3(9) . . . . ?
C71_3 P1_3 C61_3 C66_3 73.7(8) . . . . ?
C81_3 P1_3 C61_3 C66_3 -48.4(8) . . . . ?
C51_3 P1_3 C61_3 C66_3 -167.1(7) . . . . ?
C66_3 C61_3 C62_3 C63_3 -0.1(14) . . . . ?
P1_3 C61_3 C62_3 C63_3 176.4(8) . . . . ?
C61_3 C62_3 C63_3 C64_3 -1.4(16) . . . . ?
C62_3 C63_3 C64_3 C65_3 2.1(16) . . . . ?
C63_3 C64_3 C65_3 C66_3 -1.2(15) . . . . ?
C64_3 C65_3 C66_3 C61_3 -0.4(14) . . . . ?
C62_3 C61_3 C66_3 C65_3 1.0(14) . . . . ?
P1_3 C61_3 C66_3 C65_3 -175.6(7) . . . . ?
C81_3 P1_3 C71_3 C72_3 112.2(8) . . . . ?
C51_3 P1_3 C71_3 C72_3 -129.3(8) . . . . ?
C61_3 P1_3 C71_3 C72_3 -7.9(9) . . . . ?
C81_3 P1_3 C71_3 C76_3 -70.4(8) . . . . ?
C51_3 P1_3 C71_3 C76_3 48.1(9) . . . . ?
C61_3 P1_3 C71_3 C76_3 169.5(7) . . . . ?
C76_3 C71_3 C72_3 C73_3 2.2(15) . . . . ?
P1_3 C71_3 C72_3 C73_3 179.6(9) . . . . ?
C71_3 C72_3 C73_3 C74_3 0.6(18) . . . . ?
C72_3 C73_3 C74_3 C75_3 -3(2) . . . . ?
C73_3 C74_3 C75_3 C76_3 3.0(18) . . . . ?
C72_3 C71_3 C76_3 C75_3 -2.3(15) . . . . ?
P1_3 C71_3 C76_3 C75_3 -179.8(8) . . . . ?
C74_3 C75_3 C76_3 C71_3 -0.3(16) . . . . ?
C71_3 P1_3 C81_3 C82_3 29.4(9) . . . . ?
C51_3 P1_3 C81_3 C82_3 -88.8(9) . . . . ?
C61_3 P1_3 C81_3 C82_3 150.3(8) . . . . ?
C71_3 P1_3 C81_3 C86_3 -158.5(7) . . . . ?
C51_3 P1_3 C81_3 C86_3 83.3(8) . . . . ?
C61_3 P1_3 C81_3 C86_3 -37.6(8) . . . . ?
C86_3 C81_3 C82_3 C83_3 0.5(15) . . . . ?
P1_3 C81_3 C82_3 C83_3 172.7(9) . . . . ?
C81_3 C82_3 C83_3 C84_3 -1.9(17) . . . . ?
C82_3 C83_3 C84_3 C85_3 3.2(18) . . . . ?
C83_3 C84_3 C85_3 C86_3 -3.2(17) . . . . ?
C84_3 C85_3 C86_3 C81_3 1.9(16) . . . . ?
C82_3 C81_3 C86_3 C85_3 -0.5(14) . . . . ?
P1_3 C81_3 C86_3 C85_3 -172.9(8) . . . . ?
O4_4 Al1_4 O1_4 C11_4 -106.1(16) . . . . ?
O3_4 Al1_4 O1_4 C11_4 126.6(16) . . . . ?
O2_4 Al1_4 O1_4 C11_4 5.2(17) . . . . ?
O1_4 Al1_4 O2_4 C21_4 75.7(8) . . . . ?
O4_4 Al1_4 O2_4 C21_4 -169.1(7) . . . . ?
O3_4 Al1_4 O2_4 C21_4 -43.6(8) . . . . ?
O1_4 Al1_4 O3_4 C31_4 152.9(12) . . . . ?
O4_4 Al1_4 O3_4 C31_4 34.0(13) . . . . ?
O2_4 Al1_4 O3_4 C31_4 -78.9(13) . . . . ?
O1_4 Al1_4 O4_4 C41_4 -52.8(10) . . . . ?
O3_4 Al1_4 O4_4 C41_4 65.1(11) . . . . ?
O2_4 Al1_4 O4_4 C41_4 -177.3(10) . . . . ?
Al1_4 O1_4 C11_4 C12_4 -6(2) . . . . ?
Al1_4 O1_4 C11_4 C16_4 173.8(12) . . . . ?
O1_4 C11_4 C12_4 C13_4 -179.3(8) . . . . ?
C16_4 C11_4 C12_4 C13_4 1.1(14) . . . . ?
O1_4 C11_4 C12_4 C17_4 -2.0(13) . . . . ?
C16_4 C11_4 C12_4 C17_4 178.4(8) . . . . ?
C11_4 C12_4 C13_4 C14_4 -1.2(15) . . . . ?
C17_4 C12_4 C13_4 C14_4 -178.5(9) . . . . ?
C12_4 C13_4 C14_4 C15_4 0.9(15) . . . . ?
C12_4 C13_4 C14_4 C18_4 174.9(9) . . . . ?
C13_4 C14_4 C15_4 C16_4 -0.5(16) . . . . ?
C18_4 C14_4 C15_4 C16_4 -174.4(10) . . . . ?
C14_4 C15_4 C16_4 C11_4 0.4(16) . . . . ?
C14_4 C15_4 C16_4 C19_4 177.8(10) . . . . ?
O1_4 C11_4 C16_4 C15_4 179.7(9) . . . . ?
C12_4 C11_4 C16_4 C15_4 -0.7(14) . . . . ?
O1_4 C11_4 C16_4 C19_4 2.3(14) . . . . ?
C12_4 C11_4 C16_4 C19_4 -178.1(9) . . . . ?
C13_4 C12_4 C17_4 C27_4 107.5(10) . . . . ?
C11_4 C12_4 C17_4 C27_4 -69.8(11) . . . . ?
C15_4 C14_4 C18_4 C183_4 -107.1(13) . . . . ?
C13_4 C14_4 C18_4 C183_4 79.2(13) . . . . ?
C15_4 C14_4 C18_4 C181_4 29.6(16) . . . . ?
C13_4 C14_4 C18_4 C181_4 -144.1(12) . . . . ?
C15_4 C14_4 C18_4 C182_4 144.3(12) . . . . ?
C13_4 C14_4 C18_4 C182_4 -29.3(15) . . . . ?
C15_4 C16_4 C19_4 C193_4 119.4(10) . . . . ?
C11_4 C16_4 C19_4 C193_4 -63.3(12) . . . . ?
C15_4 C16_4 C19_4 C191_4 -116.9(10) . . . . ?
C11_4 C16_4 C19_4 C191_4 60.4(12) . . . . ?
C15_4 C16_4 C19_4 C192_4 0.8(13) . . . . ?
C11_4 C16_4 C19_4 C192_4 178.2(9) . . . . ?
Al1_4 O2_4 C21_4 C22_4 -54.7(11) . . . . ?
Al1_4 O2_4 C21_4 C26_4 127.6(8) . . . . ?
O2_4 C21_4 C22_4 C23_4 179.6(8) . . . . ?
C26_4 C21_4 C22_4 C23_4 -2.8(13) . . . . ?
O2_4 C21_4 C22_4 C27_4 4.0(12) . . . . ?
C26_4 C21_4 C22_4 C27_4 -178.4(8) . . . . ?
C21_4 C22_4 C23_4 C24_4 -0.5(14) . . . . ?
C27_4 C22_4 C23_4 C24_4 175.0(9) . . . . ?
C22_4 C23_4 C24_4 C25_4 2.8(14) . . . . ?
C22_4 C23_4 C24_4 C28_4 -174.4(8) . . . . ?
C23_4 C24_4 C25_4 C26_4 -1.9(14) . . . . ?
C28_4 C24_4 C25_4 C26_4 175.2(9) . . . . ?
C24_4 C25_4 C26_4 C21_4 -1.1(14) . . . . ?
C24_4 C25_4 C26_4 C29_4 -179.5(9) . . . . ?
O2_4 C21_4 C26_4 C25_4 -178.9(8) . . . . ?
C22_4 C21_4 C26_4 C25_4 3.5(12) . . . . ?
O2_4 C21_4 C26_4 C29_4 -0.5(13) . . . . ?
C22_4 C21_4 C26_4 C29_4 -178.1(8) . . . . ?
C23_4 C22_4 C27_4 C17_4 121.9(9) . . . . ?
C21_4 C22_4 C27_4 C17_4 -62.6(11) . . . . ?
C12_4 C17_4 C27_4 C22_4 161.4(7) . . . . ?
C25_4 C24_4 C28_4 C283_4 106.7(10) . . . . ?
C23_4 C24_4 C28_4 C283_4 -76.4(11) . . . . ?
C25_4 C24_4 C28_4 C282_4 -19.4(13) . . . . ?
C23_4 C24_4 C28_4 C282_4 157.5(9) . . . . ?
C25_4 C24_4 C28_4 C281_4 -136.6(10) . . . . ?
C23_4 C24_4 C28_4 C281_4 40.3(12) . . . . ?
C25_4 C26_4 C29_4 C293_4 118.1(9) . . . . ?
C21_4 C26_4 C29_4 C293_4 -60.1(11) . . . . ?
C25_4 C26_4 C29_4 C291_4 -119.4(10) . . . . ?
C21_4 C26_4 C29_4 C291_4 62.3(11) . . . . ?
C25_4 C26_4 C29_4 C292_4 -1.3(12) . . . . ?
C21_4 C26_4 C29_4 C292_4 -179.6(9) . . . . ?
Al1_4 O3_4 C31_4 C32_4 -29.4(17) . . . . ?
Al1_4 O3_4 C31_4 C36_4 151.5(9) . . . . ?
O3_4 C31_4 C32_4 C33_4 175.1(8) . . . . ?
C36_4 C31_4 C32_4 C33_4 -5.8(13) . . . . ?
O3_4 C31_4 C32_4 C37_4 -1.8(13) . . . . ?
C36_4 C31_4 C32_4 C37_4 177.3(8) . . . . ?
C31_4 C32_4 C33_4 C34_4 3.7(15) . . . . ?
C37_4 C32_4 C33_4 C34_4 -179.4(9) . . . . ?
C32_4 C33_4 C34_4 C35_4 -0.3(15) . . . . ?
C32_4 C33_4 C34_4 C38_4 179.4(9) . . . . ?
C33_4 C34_4 C35_4 C36_4 -0.9(15) . . . . ?
C38_4 C34_4 C35_4 C36_4 179.3(9) . . . . ?
C34_4 C35_4 C36_4 C31_4 -1.2(14) . . . . ?
C34_4 C35_4 C36_4 C39_4 -179.3(9) . . . . ?
O3_4 C31_4 C36_4 C35_4 -176.4(8) . . . . ?
C32_4 C31_4 C36_4 C35_4 4.5(13) . . . . ?
O3_4 C31_4 C36_4 C39_4 1.7(13) . . . . ?
C32_4 C31_4 C36_4 C39_4 -177.4(8) . . . . ?
C33_4 C32_4 C37_4 C47_4 119.2(9) . . . . ?
C31_4 C32_4 C37_4 C47_4 -63.9(11) . . . . ?
C35_4 C34_4 C38_4 C383_4 -130.7(11) . . . . ?
C33_4 C34_4 C38_4 C383_4 49.6(13) . . . . ?
C35_4 C34_4 C38_4 C381_4 109.1(11) . . . . ?
C33_4 C34_4 C38_4 C381_4 -70.6(12) . . . . ?
C35_4 C34_4 C38_4 C382_4 -10.9(14) . . . . ?
C33_4 C34_4 C38_4 C382_4 169.3(10) . . . . ?
C35_4 C36_4 C39_4 C393_4 108.6(9) . . . . ?
C31_4 C36_4 C39_4 C393_4 -69.5(11) . . . . ?
C35_4 C36_4 C39_4 C391_4 -129.7(9) . . . . ?
C31_4 C36_4 C39_4 C391_4 52.3(11) . . . . ?
C35_4 C36_4 C39_4 C392_4 -11.0(12) . . . . ?
C31_4 C36_4 C39_4 C392_4 171.0(9) . . . . ?
Al1_4 O4_4 C41_4 C42_4 -50.4(14) . . . . ?
Al1_4 O4_4 C41_4 C46_4 131.8(9) . . . . ?
O4_4 C41_4 C42_4 C43_4 -179.1(8) . . . . ?
C46_4 C41_4 C42_4 C43_4 -1.3(13) . . . . ?
O4_4 C41_4 C42_4 C47_4 3.1(12) . . . . ?
C46_4 C41_4 C42_4 C47_4 -179.1(8) . . . . ?
C41_4 C42_4 C43_4 C44_4 0.5(14) . . . . ?
C47_4 C42_4 C43_4 C44_4 178.3(8) . . . . ?
C42_4 C43_4 C44_4 C45_4 -0.1(14) . . . . ?
C42_4 C43_4 C44_4 C48_4 -176.7(9) . . . . ?
C43_4 C44_4 C45_4 C46_4 0.5(15) . . . . ?
C48_4 C44_4 C45_4 C46_4 177.2(9) . . . . ?
C44_4 C45_4 C46_4 C41_4 -1.3(15) . . . . ?
C44_4 C45_4 C46_4 C49_4 -178.0(9) . . . . ?
O4_4 C41_4 C46_4 C45_4 179.5(8) . . . . ?
C42_4 C41_4 C46_4 C45_4 1.7(13) . . . . ?
O4_4 C41_4 C46_4 C49_4 -4.0(13) . . . . ?
C42_4 C41_4 C46_4 C49_4 178.3(8) . . . . ?
C43_4 C42_4 C47_4 C37_4 116.8(9) . . . . ?
C41_4 C42_4 C47_4 C37_4 -65.4(11) . . . . ?
C32_4 C37_4 C47_4 C42_4 159.3(7) . . . . ?
C45_4 C44_4 C48_4 C483_4 -105.9(13) . . . . ?
C43_4 C44_4 C48_4 C483_4 70.6(14) . . . . ?
C45_4 C44_4 C48_4 C481_4 138.4(14) . . . . ?
C43_4 C44_4 C48_4 C481_4 -45.1(16) . . . . ?
C45_4 C44_4 C48_4 C482_4 14.9(16) . . . . ?
C43_4 C44_4 C48_4 C482_4 -168.5(13) . . . . ?
C45_4 C46_4 C49_4 C493_4 113.4(10) . . . . ?
C41_4 C46_4 C49_4 C493_4 -63.1(11) . . . . ?
C45_4 C46_4 C49_4 C491_4 -9.3(13) . . . . ?
C41_4 C46_4 C49_4 C491_4 174.1(9) . . . . ?
C45_4 C46_4 C49_4 C492_4 -127.0(9) . . . . ?
C41_4 C46_4 C49_4 C492_4 56.4(12) . . . . ?
C181_4 C18_4 C183_4 C184_4 -59.3(17) . . . . ?
C14_4 C18_4 C183_4 C184_4 73.2(14) . . . . ?
C182_4 C18_4 C183_4 C184_4 -170.2(12) . . . . ?
C191_4 C19_4 C193_4 C194_4 53.5(13) . . . . ?
C16_4 C19_4 C193_4 C194_4 175.8(11) . . . . ?
C192_4 C19_4 C193_4 C194_4 -63.7(13) . . . . ?
C282_4 C28_4 C283_4 C284_4 58.9(12) . . . . ?
C24_4 C28_4 C283_4 C284_4 -66.4(12) . . . . ?
C281_4 C28_4 C283_4 C284_4 173.5(9) . . . . ?
C26_4 C29_4 C293_4 C294_4 -63.7(13) . . . . ?
C291_4 C29_4 C293_4 C294_4 174.4(11) . . . . ?
C292_4 C29_4 C293_4 C294_4 59.1(13) . . . . ?
C381_4 C38_4 C383_4 C384_4 -170.6(10) . . . . ?
C382_4 C38_4 C383_4 C384_4 -52.9(13) . . . . ?
C34_4 C38_4 C383_4 C384_4 69.4(13) . . . . ?
C36_4 C39_4 C393_4 C394_4 -67.5(12) . . . . ?
C391_4 C39_4 C393_4 C394_4 170.5(10) . . . . ?
C392_4 C39_4 C393_4 C394_4 54.9(13) . . . . ?
C481_4 C48_4 C483_4 C484_4 175.0(17) . . . . ?
C482_4 C48_4 C483_4 C484_4 -68(2) . . . . ?
C44_4 C48_4 C483_4 C484_4 56(2) . . . . ?
C46_4 C49_4 C493_4 C494_4 -65.6(17) . . . . ?
C491_4 C49_4 C493_4 C494_4 58.4(18) . . . . ?
C492_4 C49_4 C493_4 C494_4 174.5(16) . . . . ?
C81_4 P1_4 C51_4 C56_4 -162.4(8) . . . . ?
C71_4 P1_4 C51_4 C56_4 -40.7(10) . . . . ?
C61_4 P1_4 C51_4 C56_4 79.1(9) . . . . ?
C81_4 P1_4 C51_4 C52_4 23.9(11) . . . . ?
C71_4 P1_4 C51_4 C52_4 145.5(9) . . . . ?
C61_4 P1_4 C51_4 C52_4 -94.7(10) . . . . ?
C56_4 C51_4 C52_4 C53_4 -0.5(18) . . . . ?
P1_4 C51_4 C52_4 C53_4 173.3(10) . . . . ?
C51_4 C52_4 C53_4 C54_4 0(2) . . . . ?
C52_4 C53_4 C54_4 C55_4 1(2) . . . . ?
C53_4 C54_4 C55_4 C56_4 -2(2) . . . . ?
C54_4 C55_4 C56_4 C51_4 1.5(19) . . . . ?
C52_4 C51_4 C56_4 C55_4 -0.3(17) . . . . ?
P1_4 C51_4 C56_4 C55_4 -174.2(9) . . . . ?
C51_4 P1_4 C61_4 C66_4 156.0(8) . . . . ?
C81_4 P1_4 C61_4 C66_4 35.4(9) . . . . ?
C71_4 P1_4 C61_4 C66_4 -84.6(9) . . . . ?
C51_4 P1_4 C61_4 C62_4 -25.2(9) . . . . ?
C81_4 P1_4 C61_4 C62_4 -145.8(8) . . . . ?
C71_4 P1_4 C61_4 C62_4 94.2(8) . . . . ?
C66_4 C61_4 C62_4 C63_4 0.1(15) . . . . ?
P1_4 C61_4 C62_4 C63_4 -178.7(8) . . . . ?
C61_4 C62_4 C63_4 C64_4 -0.4(16) . . . . ?
C62_4 C63_4 C64_4 C65_4 1.7(16) . . . . ?
C63_4 C64_4 C65_4 C66_4 -2.6(16) . . . . ?
C62_4 C61_4 C66_4 C65_4 -1.1(15) . . . . ?
P1_4 C61_4 C66_4 C65_4 177.8(8) . . . . ?
C64_4 C65_4 C66_4 C61_4 2.3(16) . . . . ?
C51_4 P1_4 C71_4 C72_4 137.3(8) . . . . ?
C81_4 P1_4 C71_4 C72_4 -100.7(9) . . . . ?
C61_4 P1_4 C71_4 C72_4 17.7(10) . . . . ?
C51_4 P1_4 C71_4 C76_4 -44.3(9) . . . . ?
C81_4 P1_4 C71_4 C76_4 77.7(9) . . . . ?
C61_4 P1_4 C71_4 C76_4 -163.9(8) . . . . ?
C76_4 C71_4 C72_4 C73_4 0.2(15) . . . . ?
P1_4 C71_4 C72_4 C73_4 178.6(8) . . . . ?
C71_4 C72_4 C73_4 C74_4 -0.2(16) . . . . ?
C72_4 C73_4 C74_4 C75_4 -0.2(17) . . . . ?
C73_4 C74_4 C75_4 C76_4 0.5(17) . . . . ?
C72_4 C71_4 C76_4 C75_4 0.1(15) . . . . ?
P1_4 C71_4 C76_4 C75_4 -178.4(8) . . . . ?
C74_4 C75_4 C76_4 C71_4 -0.4(16) . . . . ?
C51_4 P1_4 C81_4 C82_4 105.1(11) . . . . ?
C71_4 P1_4 C81_4 C82_4 -15.7(12) . . . . ?
C61_4 P1_4 C81_4 C82_4 -135.3(11) . . . . ?
C51_4 P1_4 C81_4 C86_4 -75.0(10) . . . . ?
C71_4 P1_4 C81_4 C86_4 164.1(9) . . . . ?
C61_4 P1_4 C81_4 C86_4 44.5(11) . . . . ?
C86_4 C81_4 C82_4 C83_4 2(2) . . . . ?
P1_4 C81_4 C82_4 C83_4 -177.7(11) . . . . ?
C81_4 C82_4 C83_4 C84_4 -3(2) . . . . ?
C82_4 C83_4 C84_4 C85_4 4(3) . . . . ?
C83_4 C84_4 C85_4 C86_4 -4(3) . . . . ?
C84_4 C85_4 C86_4 C81_4 3(2) . . . . ?
C82_4 C81_4 C86_4 C85_4 -2.5(18) . . . . ?
P1_4 C81_4 C86_4 C85_4 177.6(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        19.81
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.068

# start Validation Reply Form
_vrf_THETM01_tis32               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: see section _refine_special_details
;
_vrf_PLAT213_tis32               
;
PROBLEM: Atom C281_1 has ADP max/min Ratio ..... 5.4 prolat
RESPONSE: see section _refine_special_details
;
_vrf_PLAT222_tis32               
;
PROBLEM: Large Non-Solvent H Uiso(max)/Uiso(min) .. 10.0 Ratio
RESPONSE: see section _refine_special_details
;
_vrf_PLAT241_tis32               
;
PROBLEM: High Ueq as Compared to Neighbors for ..... C383_2 Check
RESPONSE: see section _refine_special_details
;
_vrf_PLAT412_tis32               
;
PROBLEM: Short Intra XH3 .. XHn H29J_1 .. H39J_1 .. 1.62 Ang.
RESPONSE: see section _refine_special_details
;
_vrf_PLAT601_tis32               
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of . 248 Ang3
RESPONSE: see section _refine_special_details
;
_database_code_depnum_ccdc_archive 'CCDC 999521'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_tis33

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'Alphetbat Bisphenol'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H86 O6'
_chemical_formula_weight         975.34

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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'
'-x, -y, -z'

_cell_length_a                   11.466(3)
_cell_length_b                   11.745(3)
_cell_length_c                   11.838(3)
_cell_angle_alpha                71.639(7)
_cell_angle_beta                 75.918(7)
_cell_angle_gamma                72.993(7)
_cell_volume                     1426.7(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    3005
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      24.56

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_F_000             530
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.071
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8912
_exptl_absorpt_correction_T_max  0.9582
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14178
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.838
_diffrn_reflns_theta_max         25.826
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5453
_reflns_number_gt                3789
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (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)+(0.0716P)²+0.6721P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5453
_refine_ls_number_parameters     412
_refine_ls_number_restraints     694
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1689
_refine_ls_wR_factor_gt          0.1473
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.138
_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
C10 C 0.06974(18) -0.01688(18) 0.4747(2) 0.0325(5) Uani 1 1 d . U . . .
H10A H 0.1121 -0.0856 0.5355 0.039 Uiso 1 1 calc R U . . .
H10B H 0.0811 -0.0455 0.4017 0.039 Uiso 1 1 calc R U . . .
C11 C 0.12852(17) 0.09211(17) 0.44277(19) 0.0294(4) Uani 1 1 d . U . . .
C12 C 0.15856(17) 0.12870(17) 0.53160(18) 0.0281(4) Uani 1 1 d . U . . .
C13 C 0.19655(17) 0.23950(17) 0.50319(18) 0.0279(4) Uani 1 1 d . U . . .
C14 C 0.20971(18) 0.30612(18) 0.38240(18) 0.0310(5) Uani 1 1 d . U . . .
H14 H 0.2356 0.3810 0.3617 0.037 Uiso 1 1 calc R U . . .
C15 C 0.18722(18) 0.26966(18) 0.28975(19) 0.0323(5) Uani 1 1 d . U . . .
C16 C 0.14464(18) 0.16209(18) 0.32395(19) 0.0313(5) Uani 1 1 d . U . . .
H16 H 0.1260 0.1357 0.2637 0.038 Uiso 1 1 calc R U . . .
O12 O 0.14821(14) 0.05924(14) 0.64942(13) 0.0377(4) Uani 1 1 d . U . . .
H12 H 0.171(3) -0.027(3) 0.656(3) 0.095(11) Uiso 1 1 d . . . . .
C17 C 0.22052(18) 0.28772(18) 0.60128(18) 0.0298(4) Uani 1 1 d . U . . .
C21 C 0.33850(18) 0.20934(18) 0.65258(19) 0.0320(5) Uani 1 1 d . U . . .
C22 C 0.3702(2) 0.2378(2) 0.7453(2) 0.0461(6) Uani 1 1 d . U . . .
H22 H 0.3171 0.3039 0.7764 0.055 Uiso 1 1 calc R U . . .
C23 C 0.4761(2) 0.1729(2) 0.7931(2) 0.0552(7) Uani 1 1 d . U . . .
H23 H 0.4953 0.1948 0.8560 0.066 Uiso 1 1 calc R U . . .
C24 C 0.5539(2) 0.0765(2) 0.7501(2) 0.0533(7) Uani 1 1 d . U . . .
H24 H 0.6268 0.0313 0.7832 0.064 Uiso 1 1 calc R U . . .
C25 C 0.5256(2) 0.0463(2) 0.6594(2) 0.0516(6) Uani 1 1 d . U . . .
H25 H 0.5790 -0.0203 0.6293 0.062 Uiso 1 1 calc R U . . .
C26 C 0.4190(2) 0.1123(2) 0.6108(2) 0.0410(5) Uani 1 1 d . U . . .
H26 H 0.4010 0.0903 0.5473 0.049 Uiso 1 1 calc R U . . .
C31 C 0.23504(18) 0.42185(18) 0.54541(18) 0.0303(4) Uani 1 1 d . U . . .
C32 C 0.34920(19) 0.44707(19) 0.4870(2) 0.0371(5) Uani 1 1 d . U . . .
H32 H 0.4201 0.3806 0.4854 0.044 Uiso 1 1 calc R U . . .
C33 C 0.3621(2) 0.5664(2) 0.4313(2) 0.0437(6) Uani 1 1 d . U . . .
H33 H 0.4409 0.5809 0.3907 0.052 Uiso 1 1 calc R U . . .
C34 C 0.2602(2) 0.6647(2) 0.4346(2) 0.0453(6) Uani 1 1 d . U . . .
H34 H 0.2687 0.7469 0.3975 0.054 Uiso 1 1 calc R U . . .
C35 C 0.1467(2) 0.6420(2) 0.4920(2) 0.0441(6) Uani 1 1 d . U . . .
H35 H 0.0765 0.7091 0.4945 0.053 Uiso 1 1 calc R U . . .
C36 C 0.13354(19) 0.52227(19) 0.5464(2) 0.0371(5) Uani 1 1 d . U . . .
H36 H 0.0541 0.5084 0.5850 0.045 Uiso 1 1 calc R U . . .
O40 O 0.24065(18) -0.18943(15) 0.69954(19) 0.0665(6) Uani 1 1 d D U . . .
C41 C 0.3698(3) -0.2400(3) 0.6882(3) 0.0755(9) Uani 1 1 d D U . . .
H41A H 0.4111 -0.1878 0.7087 0.091 Uiso 0.870(9) 1 calc R U P A 1
H41B H 0.4050 -0.2455 0.6044 0.091 Uiso 0.870(9) 1 calc R U P A 1
H41C H 0.4064 -0.2216 0.7461 0.091 Uiso 0.130(9) 1 calc R U P A 2
H41D H 0.4128 -0.2100 0.6052 0.091 Uiso 0.130(9) 1 calc R U P A 2
C42 C 0.3879(3) -0.3659(3) 0.7740(4) 0.0653(11) Uani 0.870(9) 1 d D U P A 1
H42A H 0.3906 -0.3629 0.8560 0.078 Uiso 0.870(9) 1 calc R U P A 1
H42B H 0.4642 -0.4225 0.7453 0.078 Uiso 0.870(9) 1 calc R U P A 1
C43 C 0.2740(3) -0.4026(3) 0.7712(4) 0.0599(11) Uani 0.870(9) 1 d D U P A 1
H43A H 0.2839 -0.4323 0.6991 0.072 Uiso 0.870(9) 1 calc R U P A 1
H43B H 0.2537 -0.4676 0.8447 0.072 Uiso 0.870(9) 1 calc R U P A 1
C44 C 0.1776(3) -0.2841(3) 0.7661(3) 0.0618(7) Uani 1 1 d D U . . .
H44A H 0.1109 -0.2817 0.7250 0.074 Uiso 0.870(9) 1 calc R U P A 1
H44B H 0.1408 -0.2747 0.8484 0.074 Uiso 0.870(9) 1 calc R U P A 1
H44C H 0.1438 -0.3108 0.7118 0.074 Uiso 0.130(9) 1 calc R U P A 2
H44D H 0.1089 -0.2553 0.8272 0.074 Uiso 0.130(9) 1 calc R U P A 2
C171 C 0.1089(2) 0.2858(2) 0.7066(2) 0.0398(5) Uani 1 1 d . U . . .
H17A H 0.0330 0.3355 0.6751 0.060 Uiso 1 1 calc R U . . .
H17B H 0.1011 0.2006 0.7444 0.060 Uiso 1 1 calc R U . . .
H17C H 0.1222 0.3201 0.7666 0.060 Uiso 1 1 calc R U . . .
C18 C 0.2085(2) 0.3463(2) 0.1587(2) 0.0400(5) Uani 1 1 d D U . . .
C181 C 0.3387(4) 0.3608(6) 0.1223(4) 0.0687(15) Uani 0.660(5) 1 d D U P B 1
H18A H 0.3958 0.2793 0.1304 0.103 Uiso 0.660(5) 1 calc R U P B 1
H18B H 0.3510 0.4097 0.0381 0.103 Uiso 0.660(5) 1 calc R U P B 1
H18C H 0.3547 0.4030 0.1744 0.103 Uiso 0.660(5) 1 calc R U P B 1
C182 C 0.1828(5) 0.2864(4) 0.0706(3) 0.0618(13) Uani 0.660(5) 1 d D U P B 1
H18D H 0.0976 0.2763 0.0935 0.093 Uiso 0.660(5) 1 calc R U P B 1
H18E H 0.1943 0.3395 -0.0118 0.093 Uiso 0.660(5) 1 calc R U P B 1
H18F H 0.2402 0.2054 0.0744 0.093 Uiso 0.660(5) 1 calc R U P B 1
C183 C 0.1163(4) 0.4711(3) 0.1474(4) 0.0596(13) Uani 0.660(5) 1 d D U P B 1
H18G H 0.0319 0.4586 0.1719 0.089 Uiso 0.660(5) 1 calc R U P B 1
H18H H 0.1306 0.5141 0.1997 0.089 Uiso 0.660(5) 1 calc R U P B 1
H18I H 0.1270 0.5207 0.0635 0.089 Uiso 0.660(5) 1 calc R U P B 1
C184 C 0.1042(9) 0.3679(11) 0.0960(8) 0.079(3) Uani 0.340(5) 1 d D U P B 2
H18J H 0.1220 0.4172 0.0127 0.118 Uiso 0.340(5) 1 calc R U P B 2
H18K H 0.0927 0.2886 0.0956 0.118 Uiso 0.340(5) 1 calc R U P B 2
H18L H 0.0286 0.4124 0.1380 0.118 Uiso 0.340(5) 1 calc R U P B 2
C185 C 0.2316(10) 0.4749(7) 0.1484(7) 0.066(3) Uani 0.340(5) 1 d D U P B 2
H18M H 0.3007 0.4624 0.1896 0.098 Uiso 0.340(5) 1 calc R U P B 2
H18N H 0.2518 0.5177 0.0631 0.098 Uiso 0.340(5) 1 calc R U P B 2
H18O H 0.1570 0.5247 0.1861 0.098 Uiso 0.340(5) 1 calc R U P B 2
C186 C 0.3297(8) 0.2786(8) 0.0945(7) 0.068(3) Uani 0.340(5) 1 d D U P B 2
H18P H 0.3971 0.2655 0.1379 0.101 Uiso 0.340(5) 1 calc R U P B 2
H18Q H 0.3207 0.1986 0.0929 0.101 Uiso 0.340(5) 1 calc R U P B 2
H18R H 0.3485 0.3284 0.0116 0.101 Uiso 0.340(5) 1 calc R U P B 2
O50 O -0.1498(19) 0.1254(14) 0.8533(12) 0.153(5) Uani 0.322(8) 1 d D U P C 1
C51 C -0.1862(11) 0.0036(10) 0.8954(9) 0.075(3) Uani 0.322(8) 1 d D U P C 1
H51A H -0.2326 -0.0039 0.8388 0.090 Uiso 0.322(8) 1 calc R U P C 1
H51B H -0.1127 -0.0664 0.9045 0.090 Uiso 0.322(8) 1 calc R U P C 1
C52 C -0.263(2) 0.0086(17) 1.0094(13) 0.119(5) Uani 0.322(8) 1 d D U P C 1
H52A H -0.2214 -0.0530 1.0753 0.143 Uiso 0.322(8) 1 calc R U P C 1
H52B H -0.3424 -0.0103 1.0130 0.143 Uiso 0.322(8) 1 calc R U P C 1
C53 C -0.285(2) 0.135(2) 1.0237(19) 0.157(6) Uani 0.322(8) 1 d D U P C 1
H53A H -0.3512 0.1935 0.9806 0.189 Uiso 0.322(8) 1 calc R U P C 1
H53B H -0.3044 0.1353 1.1097 0.189 Uiso 0.322(8) 1 calc R U P C 1
C54 C -0.162(2) 0.160(2) 0.9661(17) 0.158(5) Uani 0.322(8) 1 d D U P C 1
H54A H -0.0966 0.1076 1.0139 0.189 Uiso 0.322(8) 1 calc R U P C 1
H54B H -0.1625 0.2481 0.9507 0.189 Uiso 0.322(8) 1 calc R U P C 1
O50B O -0.1557(12) 0.0730(9) 0.8802(9) 0.232(4) Uani 0.678(8) 1 d D U P C 2
C51B C -0.1880(12) 0.0016(9) 0.9970(12) 0.185(5) Uani 0.678(8) 1 d D U P C 2
H51C H -0.2167 -0.0688 0.9936 0.221 Uiso 0.678(8) 1 calc R U P C 2
H51D H -0.1152 -0.0316 1.0387 0.221 Uiso 0.678(8) 1 calc R U P C 2
C52B C -0.2790(10) 0.0733(8) 1.0577(8) 0.151(4) Uani 0.678(8) 1 d D U P C 2
H52C H -0.2525 0.0708 1.1323 0.182 Uiso 0.678(8) 1 calc R U P C 2
H52D H -0.3534 0.0392 1.0819 0.182 Uiso 0.678(8) 1 calc R U P C 2
C53B C -0.3112(10) 0.2014(8) 0.9873(9) 0.152(4) Uani 0.678(8) 1 d D U P C 2
H53C H -0.3861 0.2184 0.9515 0.182 Uiso 0.678(8) 1 calc R U P C 2
H53D H -0.3244 0.2595 1.0368 0.182 Uiso 0.678(8) 1 calc R U P C 2
C54B C -0.2076(11) 0.2077(8) 0.9003(8) 0.152(3) Uani 0.678(8) 1 d D U P C 2
H54C H -0.1454 0.2316 0.9278 0.182 Uiso 0.678(8) 1 calc R U P C 2
H54D H -0.2290 0.2690 0.8245 0.182 Uiso 0.678(8) 1 calc R U P C 2
C42B C 0.3732(19) -0.3739(12) 0.718(2) 0.064(7) Uiso 0.130(9) 1 d D U P A 2
H42C H 0.4532 -0.4262 0.7411 0.077 Uiso 0.130(9) 1 calc R U P A 2
H42D H 0.3566 -0.3960 0.6503 0.077 Uiso 0.130(9) 1 calc R U P A 2
C43B C 0.2700(16) -0.3830(19) 0.823(2) 0.074(8) Uiso 0.130(9) 1 d D U P A 2
H43C H 0.2474 -0.4635 0.8472 0.089 Uiso 0.130(9) 1 calc R U P A 2
H43D H 0.2886 -0.3671 0.8931 0.089 Uiso 0.130(9) 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
C10 C11 1.520(3) . ?
C10 C10 1.545(4) 2_556 ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C16 1.386(3) . ?
C11 C12 1.399(3) . ?
C12 O12 1.373(2) . ?
C12 C13 1.407(3) . ?
C13 C14 1.392(3) . ?
C13 C17 1.551(3) . ?
C14 C15 1.397(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(3) . ?
C15 C18 1.530(3) . ?
C16 H16 0.9500 . ?
O12 H12 0.96(3) . ?
C17 C21 1.538(3) . ?
C17 C31 1.546(3) . ?
C17 C171 1.554(3) . ?
C21 C26 1.383(3) . ?
C21 C22 1.394(3) . ?
C22 C23 1.378(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.365(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C32 1.392(3) . ?
C31 C36 1.395(3) . ?
C32 C33 1.383(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.373(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O40 C41 1.415(3) . ?
O40 C44 1.422(3) . ?
C41 C42B 1.490(13) . ?
C41 C42 1.496(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 H41C 0.9900 . ?
C41 H41D 0.9900 . ?
C42 C43 1.500(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.497(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C43B 1.434(14) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 H44C 0.9900 . ?
C44 H44D 0.9900 . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C18 C184 1.477(8) . ?
C18 C181 1.495(4) . ?
C18 C183 1.524(4) . ?
C18 C186 1.537(7) . ?
C18 C182 1.550(4) . ?
C18 C185 1.571(7) . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
C183 H18G 0.9800 . ?
C183 H18H 0.9800 . ?
C183 H18I 0.9800 . ?
C184 H18J 0.9800 . ?
C184 H18K 0.9800 . ?
C184 H18L 0.9800 . ?
C185 H18M 0.9800 . ?
C185 H18N 0.9800 . ?
C185 H18O 0.9800 . ?
C186 H18P 0.9800 . ?
C186 H18Q 0.9800 . ?
C186 H18R 0.9800 . ?
O50 C54 1.479(13) . ?
O50 C51 1.505(12) . ?
C51 C52 1.427(13) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.483(15) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.478(14) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O50B C51B 1.398(10) . ?
O50B C54B 1.591(10) . ?
C51B C52B 1.348(10) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C52B C53B 1.460(10) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C53B C54B 1.373(10) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
C42B C43B 1.492(16) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 C10 C10 111.95(19) . 2_556 ?
C11 C10 H10A 109.2 . . ?
C10 C10 H10A 109.2 2_556 . ?
C11 C10 H10B 109.2 . . ?
C10 C10 H10B 109.2 2_556 . ?
H10A C10 H10B 107.9 . . ?
C16 C11 C12 119.17(18) . . ?
C16 C11 C10 119.15(18) . . ?
C12 C11 C10 121.52(18) . . ?
O12 C12 C11 120.80(17) . . ?
O12 C12 C13 118.30(17) . . ?
C11 C12 C13 120.87(18) . . ?
C14 C13 C12 116.98(18) . . ?
C14 C13 C17 120.93(17) . . ?
C12 C13 C17 122.08(17) . . ?
C13 C14 C15 124.03(18) . . ?
C13 C14 H14 118.0 . . ?
C15 C14 H14 118.0 . . ?
C16 C15 C14 116.43(19) . . ?
C16 C15 C18 123.04(19) . . ?
C14 C15 C18 120.53(18) . . ?
C11 C16 C15 122.35(18) . . ?
C11 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C12 O12 H12 112(2) . . ?
C21 C17 C31 108.33(15) . . ?
C21 C17 C13 112.18(15) . . ?
C31 C17 C13 109.12(16) . . ?
C21 C17 C171 108.60(17) . . ?
C31 C17 C171 109.05(16) . . ?
C13 C17 C171 109.51(15) . . ?
C26 C21 C22 116.6(2) . . ?
C26 C21 C17 124.23(18) . . ?
C22 C21 C17 119.17(18) . . ?
C23 C22 C21 121.9(2) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C24 C23 C22 120.1(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.4(2) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 120.4(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 121.6(2) . . ?
C21 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C32 C31 C36 117.22(19) . . ?
C32 C31 C17 121.24(17) . . ?
C36 C31 C17 121.46(18) . . ?
C33 C32 C31 121.7(2) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C32 C33 C34 120.0(2) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 119.3(2) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 120.7(2) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C35 C36 C31 121.0(2) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C41 O40 C44 109.3(2) . . ?
O40 C41 C42B 100.4(8) . . ?
O40 C41 C42 106.6(2) . . ?
O40 C41 H41A 110.4 . . ?
C42 C41 H41A 110.4 . . ?
O40 C41 H41B 110.4 . . ?
C42 C41 H41B 110.4 . . ?
H41A C41 H41B 108.6 . . ?
O40 C41 H41C 111.7 . . ?
C42B C41 H41C 111.7 . . ?
O40 C41 H41D 111.7 . . ?
C42B C41 H41D 111.7 . . ?
H41C C41 H41D 109.5 . . ?
C41 C42 C43 100.9(3) . . ?
C41 C42 H42A 111.6 . . ?
C43 C42 H42A 111.6 . . ?
C41 C42 H42B 111.6 . . ?
C43 C42 H42B 111.6 . . ?
H42A C42 H42B 109.4 . . ?
C44 C43 C42 102.2(3) . . ?
C44 C43 H43A 111.3 . . ?
C42 C43 H43A 111.3 . . ?
C44 C43 H43B 111.3 . . ?
C42 C43 H43B 111.3 . . ?
H43A C43 H43B 109.2 . . ?
O40 C44 C43B 104.7(9) . . ?
O40 C44 C43 105.4(2) . . ?
O40 C44 H44A 110.7 . . ?
C43 C44 H44A 110.7 . . ?
O40 C44 H44B 110.7 . . ?
C43 C44 H44B 110.7 . . ?
H44A C44 H44B 108.8 . . ?
O40 C44 H44C 110.8 . . ?
C43B C44 H44C 110.8 . . ?
O40 C44 H44D 110.8 . . ?
C43B C44 H44D 110.8 . . ?
H44C C44 H44D 108.9 . . ?
C17 C171 H17A 109.5 . . ?
C17 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C17 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C181 C18 C183 111.3(3) . . ?
C184 C18 C15 112.5(4) . . ?
C181 C18 C15 110.4(2) . . ?
C183 C18 C15 108.3(2) . . ?
C184 C18 C186 111.2(6) . . ?
C15 C18 C186 107.7(3) . . ?
C181 C18 C182 108.6(3) . . ?
C183 C18 C182 106.3(3) . . ?
C15 C18 C182 111.8(2) . . ?
C184 C18 C185 108.3(6) . . ?
C15 C18 C185 112.3(3) . . ?
C186 C18 C185 104.6(5) . . ?
C18 C181 H18A 109.5 . . ?
C18 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C18 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C18 C182 H18D 109.5 . . ?
C18 C182 H18E 109.5 . . ?
H18D C182 H18E 109.5 . . ?
C18 C182 H18F 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
C18 C183 H18G 109.5 . . ?
C18 C183 H18H 109.5 . . ?
H18G C183 H18H 109.5 . . ?
C18 C183 H18I 109.5 . . ?
H18G C183 H18I 109.5 . . ?
H18H C183 H18I 109.5 . . ?
C18 C184 H18J 109.5 . . ?
C18 C184 H18K 109.5 . . ?
H18J C184 H18K 109.5 . . ?
C18 C184 H18L 109.5 . . ?
H18J C184 H18L 109.5 . . ?
H18K C184 H18L 109.5 . . ?
C18 C185 H18M 109.5 . . ?
C18 C185 H18N 109.5 . . ?
H18M C185 H18N 109.5 . . ?
C18 C185 H18O 109.5 . . ?
H18M C185 H18O 109.5 . . ?
H18N C185 H18O 109.5 . . ?
C18 C186 H18P 109.5 . . ?
C18 C186 H18Q 109.5 . . ?
H18P C186 H18Q 109.5 . . ?
C18 C186 H18R 109.5 . . ?
H18P C186 H18R 109.5 . . ?
H18Q C186 H18R 109.5 . . ?
C54 O50 C51 104.1(10) . . ?
C52 C51 O50 102.7(9) . . ?
C52 C51 H51A 111.2 . . ?
O50 C51 H51A 111.2 . . ?
C52 C51 H51B 111.2 . . ?
O50 C51 H51B 111.2 . . ?
H51A C51 H51B 109.1 . . ?
C51 C52 C53 108.3(10) . . ?
C51 C52 H52A 110.0 . . ?
C53 C52 H52A 110.0 . . ?
C51 C52 H52B 110.0 . . ?
C53 C52 H52B 110.0 . . ?
H52A C52 H52B 108.4 . . ?
C54 C53 C52 99.4(12) . . ?
C54 C53 H53A 111.9 . . ?
C52 C53 H53A 111.9 . . ?
C54 C53 H53B 111.9 . . ?
C52 C53 H53B 111.9 . . ?
H53A C53 H53B 109.6 . . ?
C53 C54 O50 98.1(12) . . ?
C53 C54 H54A 112.1 . . ?
O50 C54 H54A 112.1 . . ?
C53 C54 H54B 112.1 . . ?
O50 C54 H54B 112.1 . . ?
H54A C54 H54B 109.8 . . ?
C51B O50B C54B 100.3(7) . . ?
C52B C51B O50B 108.5(8) . . ?
C52B C51B H51C 110.0 . . ?
O50B C51B H51C 110.0 . . ?
C52B C51B H51D 110.0 . . ?
O50B C51B H51D 110.0 . . ?
H51C C51B H51D 108.4 . . ?
C51B C52B C53B 113.1(8) . . ?
C51B C52B H52C 109.0 . . ?
C53B C52B H52C 109.0 . . ?
C51B C52B H52D 109.0 . . ?
C53B C52B H52D 109.0 . . ?
H52C C52B H52D 107.8 . . ?
C54B C53B C52B 101.2(7) . . ?
C54B C53B H53C 111.5 . . ?
C52B C53B H53C 111.5 . . ?
C54B C53B H53D 111.5 . . ?
C52B C53B H53D 111.5 . . ?
H53C C53B H53D 109.4 . . ?
C53B C54B O50B 105.6(7) . . ?
C53B C54B H54C 110.6 . . ?
O50B C54B H54C 110.6 . . ?
C53B C54B H54D 110.6 . . ?
O50B C54B H54D 110.6 . . ?
H54C C54B H54D 108.7 . . ?
C41 C42B C43B 100.0(13) . . ?
C41 C42B H42C 111.8 . . ?
C43B C42B H42C 111.8 . . ?
C41 C42B H42D 111.8 . . ?
C43B C42B H42D 111.8 . . ?
H42C C42B H42D 109.5 . . ?
C44 C43B C42B 97.5(13) . . ?
C44 C43B H43C 112.3 . . ?
C42B C43B H43C 112.3 . . ?
C44 C43B H43D 112.3 . . ?
C42B C43B H43D 112.3 . . ?
H43C C43B H43D 109.9 . . ?

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
C10 C10 C11 C16 -97.7(3) 2_556 . . . ?
C10 C10 C11 C12 77.7(3) 2_556 . . . ?
C16 C11 C12 O12 -177.55(17) . . . . ?
C10 C11 C12 O12 7.1(3) . . . . ?
C16 C11 C12 C13 4.4(3) . . . . ?
C10 C11 C12 C13 -170.98(17) . . . . ?
O12 C12 C13 C14 178.16(17) . . . . ?
C11 C12 C13 C14 -3.7(3) . . . . ?
O12 C12 C13 C17 -3.0(3) . . . . ?
C11 C12 C13 C17 175.09(17) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C17 C13 C14 C15 -178.62(18) . . . . ?
C13 C14 C15 C16 2.5(3) . . . . ?
C13 C14 C15 C18 -177.82(18) . . . . ?
C12 C11 C16 C15 -1.5(3) . . . . ?
C10 C11 C16 C15 173.98(17) . . . . ?
C14 C15 C16 C11 -1.8(3) . . . . ?
C18 C15 C16 C11 178.49(18) . . . . ?
C14 C13 C17 C21 -110.1(2) . . . . ?
C12 C13 C17 C21 71.1(2) . . . . ?
C14 C13 C17 C31 10.0(2) . . . . ?
C12 C13 C17 C31 -168.81(17) . . . . ?
C14 C13 C17 C171 129.26(19) . . . . ?
C12 C13 C17 C171 -49.5(2) . . . . ?
C31 C17 C21 C26 -116.3(2) . . . . ?
C13 C17 C21 C26 4.3(3) . . . . ?
C171 C17 C21 C26 125.4(2) . . . . ?
C31 C17 C21 C22 62.1(2) . . . . ?
C13 C17 C21 C22 -177.39(19) . . . . ?
C171 C17 C21 C22 -56.2(2) . . . . ?
C26 C21 C22 C23 0.0(4) . . . . ?
C17 C21 C22 C23 -178.5(2) . . . . ?
C21 C22 C23 C24 -0.3(4) . . . . ?
C22 C23 C24 C25 0.3(4) . . . . ?
C23 C24 C25 C26 0.1(4) . . . . ?
C22 C21 C26 C25 0.4(3) . . . . ?
C17 C21 C26 C25 178.8(2) . . . . ?
C24 C25 C26 C21 -0.4(4) . . . . ?
C21 C17 C31 C32 35.4(2) . . . . ?
C13 C17 C31 C32 -87.0(2) . . . . ?
C171 C17 C31 C32 153.45(19) . . . . ?
C21 C17 C31 C36 -147.62(19) . . . . ?
C13 C17 C31 C36 90.0(2) . . . . ?
C171 C17 C31 C36 -29.6(3) . . . . ?
C36 C31 C32 C33 -0.5(3) . . . . ?
C17 C31 C32 C33 176.6(2) . . . . ?
C31 C32 C33 C34 1.2(4) . . . . ?
C32 C33 C34 C35 -1.0(4) . . . . ?
C33 C34 C35 C36 0.1(4) . . . . ?
C34 C35 C36 C31 0.7(3) . . . . ?
C32 C31 C36 C35 -0.4(3) . . . . ?
C17 C31 C36 C35 -177.49(19) . . . . ?
C44 O40 C41 C42B 17.3(12) . . . . ?
C44 O40 C41 C42 -12.5(4) . . . . ?
O40 C41 C42 C43 32.2(4) . . . . ?
C42B C41 C42 C43 -49.7(14) . . . . ?
C41 C42 C43 C44 -38.7(4) . . . . ?
C41 O40 C44 C43B 15.9(13) . . . . ?
C41 O40 C44 C43 -12.8(3) . . . . ?
C42 C43 C44 O40 32.6(4) . . . . ?
C42 C43 C44 C43B -59.7(17) . . . . ?
C16 C15 C18 C184 46.6(6) . . . . ?
C14 C15 C18 C184 -133.1(6) . . . . ?
C16 C15 C18 C181 -123.7(3) . . . . ?
C14 C15 C18 C181 56.6(3) . . . . ?
C16 C15 C18 C183 114.2(3) . . . . ?
C14 C15 C18 C183 -65.5(3) . . . . ?
C16 C15 C18 C186 -76.4(5) . . . . ?
C14 C15 C18 C186 104.0(5) . . . . ?
C16 C15 C18 C182 -2.6(3) . . . . ?
C14 C15 C18 C182 177.7(3) . . . . ?
C16 C15 C18 C185 169.0(5) . . . . ?
C14 C15 C18 C185 -10.7(5) . . . . ?
C54 O50 C51 C52 24(2) . . . . ?
O50 C51 C52 C53 8(2) . . . . ?
C51 C52 C53 C54 -37(2) . . . . ?
C52 C53 C54 O50 50(2) . . . . ?
C51 O50 C54 C53 -47(2) . . . . ?
C54B O50B C51B C52B 20.4(16) . . . . ?
O50B C51B C52B C53B -2.7(19) . . . . ?
C51B C52B C53B C54B -19.4(16) . . . . ?
C52B C53B C54B O50B 30.6(12) . . . . ?
C51B O50B C54B C53B -33.3(13) . . . . ?
O40 C41 C42B C43B -43(2) . . . . ?
C42 C41 C42B C43B 62.6(17) . . . . ?
O40 C44 C43B C42B -42(2) . . . . ?
C43 C44 C43B C42B 53.7(14) . . . . ?
C41 C42B C43B C44 52(3) . . . . ?

_refine_diff_density_max         0.365
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.041

_shelxl_version_number           2014-3



# start Validation Reply Form
_vrf_PLAT411_tis33               
;
PROBLEM: Short Inter H...H Contact H24 .. H51A .. 1.78 Ang.
RESPONSE: Involved in this assumed contact are two hydrogen atoms, both at calculated positions, one of them in one part of a disordered thf molecule. In cases of disordered
solvent molecules (especially thf) model atom positions (especially hydrogen) may not
exactely represent reality. We know about these limitations of the model, but a more
detailed model is not achievable with the available data or would require so much
input of boundary conditions, that it wouldn't longer be an experimental result.
;
_database_code_depnum_ccdc_archive 'CCDC 999522'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_tis38

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            PPh4-Alphetbat
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C136 H152 Al Cl4 O4 P'
_chemical_formula_weight         2050.32

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.8662(15)
_cell_length_b                   33.789(4)
_cell_length_c                   27.090(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.019(4)
_cell_angle_gamma                90
_cell_volume                     13574(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    6163
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      24.35

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.003
_exptl_crystal_F_000             4384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.151
_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8217
_exptl_absorpt_correction_T_max  0.9567
_exptl_absorpt_process_details   
;
Sheldrick, G. M. (2008). SADABS. University of Göttingen, Germany.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52178
_diffrn_reflns_av_unetI/netI     0.0806
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.373
_diffrn_reflns_theta_max         22.464
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.692
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.692
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.692
_reflns_number_total             16987
_reflns_number_gt                10464
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.2000P)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_number_reflns         16987
_refine_ls_number_parameters     1315
_refine_ls_number_restraints     1318
_refine_ls_R_factor_all          0.1585
_refine_ls_R_factor_gt           0.1064
_refine_ls_wR_factor_ref         0.3518
_refine_ls_wR_factor_gt          0.3107
_refine_ls_goodness_of_fit_ref   1.227
_refine_ls_restrained_S_all      1.221
_refine_ls_shift/su_max          0.007
_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 0.90875(10) 0.70000(5) 0.60100(6) 0.0284(5) Uani 1 1 d . U . . .
O1 O 0.9882(2) 0.66718(11) 0.62719(14) 0.0324(10) Uani 1 1 d . U . . .
O2 O 0.8438(2) 0.72651(12) 0.63981(14) 0.0349(10) Uani 1 1 d . U . . .
O3 O 0.8422(2) 0.66890(11) 0.56385(14) 0.0312(9) Uani 1 1 d . U . . .
O4 O 0.9720(2) 0.73515(12) 0.57291(15) 0.0379(10) Uani 1 1 d . U . . .
C11 C 1.0641(3) 0.66380(17) 0.6571(2) 0.0300(13) Uani 1 1 d . U . . .
C12 C 1.0645(4) 0.67806(18) 0.7058(2) 0.0337(14) Uani 1 1 d . U . . .
C13 C 1.1408(4) 0.67290(19) 0.7382(2) 0.0425(16) Uani 1 1 d . U . . .
H13 H 1.1395 0.6819 0.7713 0.051 Uiso 1 1 calc R U . . .
C14 C 1.2189(4) 0.6550(2) 0.7235(2) 0.0442(16) Uani 1 1 d . U . . .
C15 C 1.2157(4) 0.64233(18) 0.6747(2) 0.0378(15) Uani 1 1 d . U . . .
H15 H 1.2685 0.6302 0.6639 0.045 Uiso 1 1 calc R U . . .
C16 C 1.1421(3) 0.64579(17) 0.6402(2) 0.0294(13) Uani 1 1 d . U . . .
C17 C 0.9827(4) 0.69942(19) 0.7227(2) 0.0365(15) Uani 1 1 d . U . . .
H17A H 0.9730 0.7235 0.7021 0.044 Uiso 1 1 calc R U . . .
H17B H 0.9967 0.7083 0.7572 0.044 Uiso 1 1 calc R U . . .
C18 C 1.2992(5) 0.6464(3) 0.7602(3) 0.070(2) Uani 1 1 d . U . . .
C19 C 1.1459(3) 0.62658(18) 0.5889(2) 0.0317(13) Uani 1 1 d . U . . .
C20 C 1.0903(4) 0.6495(2) 0.5474(2) 0.0447(16) Uani 1 1 d . U . . .
H20A H 1.0955 0.6360 0.5157 0.067 Uiso 1 1 calc R U . . .
H20B H 1.1135 0.6765 0.5454 0.067 Uiso 1 1 calc R U . . .
H20C H 1.0268 0.6503 0.5550 0.067 Uiso 1 1 calc R U . . .
C21 C 0.7956(4) 0.72943(18) 0.6802(2) 0.0318(13) Uani 1 1 d . U . . .
C22 C 0.8144(4) 0.70345(17) 0.7200(2) 0.0328(14) Uani 1 1 d . U . . .
C23 C 0.7608(4) 0.70439(18) 0.7599(2) 0.0375(15) Uani 1 1 d . U . . .
H23 H 0.7751 0.6872 0.7871 0.045 Uiso 1 1 calc R U . . .
C24 C 0.6861(4) 0.72995(19) 0.7617(2) 0.0373(14) Uani 1 1 d . U . . .
C25 C 0.6745(4) 0.75687(19) 0.7230(2) 0.0367(14) Uani 1 1 d . U . . .
H25 H 0.6266 0.7754 0.7239 0.044 Uiso 1 1 calc R U . . .
C26 C 0.7288(3) 0.75859(17) 0.6827(2) 0.0308(13) Uani 1 1 d . U . . .
C27 C 0.8940(4) 0.67614(19) 0.7208(2) 0.0377(15) Uani 1 1 d . U . . .
H27A H 0.8894 0.6593 0.6908 0.045 Uiso 1 1 calc R U . . .
H27B H 0.8936 0.6586 0.7500 0.045 Uiso 1 1 calc R U . . .
C28 C 0.6272(4) 0.7290(2) 0.8054(2) 0.0451(16) Uani 1 1 d . U . . .
C29 C 0.7124(4) 0.79092(17) 0.6432(2) 0.0329(13) Uani 1 1 d . U . . .
C30 C 0.8024(4) 0.80726(19) 0.6261(3) 0.0427(16) Uani 1 1 d . U . . .
H30A H 0.7899 0.8279 0.6012 0.064 Uiso 1 1 calc R U . . .
H30B H 0.8363 0.7857 0.6117 0.064 Uiso 1 1 calc R U . . .
H30C H 0.8381 0.8184 0.6545 0.064 Uiso 1 1 calc R U . . .
C31 C 0.7778(3) 0.66082(17) 0.5280(2) 0.0287(13) Uani 1 1 d . U . . .
C32 C 0.7537(3) 0.68932(17) 0.4911(2) 0.0299(13) Uani 1 1 d . U . . .
C33 C 0.6873(4) 0.68053(18) 0.4544(2) 0.0333(14) Uani 1 1 d . U . . .
H33 H 0.6734 0.6995 0.4292 0.040 Uiso 1 1 calc R U . . .
C34 C 0.6400(4) 0.64504(17) 0.4529(2) 0.0321(13) Uani 1 1 d . U . . .
C35 C 0.6646(4) 0.61804(17) 0.4899(2) 0.0317(13) Uani 1 1 d . U . . .
H35 H 0.6319 0.5939 0.4901 0.038 Uiso 1 1 calc R U . . .
C36 C 0.7335(3) 0.62360(16) 0.5265(2) 0.0270(12) Uani 1 1 d . U . . .
C37 C 0.8022(3) 0.72805(17) 0.4928(2) 0.0320(14) Uani 1 1 d . U . . .
H37A H 0.8044 0.7385 0.5270 0.038 Uiso 1 1 calc R U . . .
H37B H 0.7680 0.7471 0.4710 0.038 Uiso 1 1 calc R U . . .
C38 C 0.5655(4) 0.63639(19) 0.4115(2) 0.0398(15) Uani 1 1 d . U . . .
C39 C 0.7613(4) 0.59132(17) 0.5640(2) 0.0323(13) Uani 1 1 d . U . . .
C40 C 0.8652(4) 0.58387(19) 0.5643(3) 0.0468(17) Uani 1 1 d . U . . .
H40A H 0.8826 0.5632 0.5886 0.070 Uiso 1 1 calc R U . . .
H40B H 0.8976 0.6084 0.5733 0.070 Uiso 1 1 calc R U . . .
H40C H 0.8805 0.5753 0.5314 0.070 Uiso 1 1 calc R U . . .
C41 C 0.9914(4) 0.76326(18) 0.5409(2) 0.0341(13) Uani 1 1 d . U . . .
C42 C 0.9575(4) 0.75961(18) 0.4905(2) 0.0336(13) Uani 1 1 d . U . . .
C43 C 0.9776(4) 0.78793(19) 0.4563(2) 0.0427(15) Uani 1 1 d . U . . .
H43 H 0.9524 0.7853 0.4232 0.051 Uiso 1 1 calc R U . . .
C44 C 1.0333(4) 0.8202(2) 0.4682(3) 0.0470(16) Uani 1 1 d . U . . .
C45 C 1.0666(4) 0.82259(19) 0.5172(3) 0.0435(15) Uani 1 1 d . U . . .
H45 H 1.1051 0.8442 0.5262 0.052 Uiso 1 1 calc R U . . .
C46 C 1.0478(4) 0.79569(17) 0.5543(2) 0.0336(13) Uani 1 1 d . U . . .
C47 C 0.8986(4) 0.72486(18) 0.4765(2) 0.0367(15) Uani 1 1 d . U . . .
H47A H 0.9269 0.7007 0.4913 0.044 Uiso 1 1 calc R U . . .
H47B H 0.8958 0.7217 0.4401 0.044 Uiso 1 1 calc R U . . .
C48 C 1.0563(6) 0.8506(2) 0.4304(3) 0.072(2) Uani 1 1 d . U . . .
C49 C 1.0955(4) 0.80296(18) 0.6065(2) 0.0367(14) Uani 1 1 d . U . . .
C50 C 1.0637(4) 0.77665(19) 0.6477(2) 0.0420(16) Uani 1 1 d . U . . .
H50A H 1.0972 0.7833 0.6790 0.063 Uiso 1 1 calc R U . . .
H50B H 1.0742 0.7488 0.6396 0.063 Uiso 1 1 calc R U . . .
H50C H 0.9991 0.7809 0.6508 0.063 Uiso 1 1 calc R U . . .
C51 C 1.2450(4) 0.62544(19) 0.5753(2) 0.0351(14) Uani 1 1 d . U . . .
C52 C 1.2820(4) 0.6569(2) 0.5517(3) 0.0484(17) Uani 1 1 d . U . . .
H52 H 1.2458 0.6793 0.5432 0.058 Uiso 1 1 calc R U . . .
C53 C 1.3722(5) 0.6563(2) 0.5400(3) 0.0605(19) Uani 1 1 d . U . . .
H53 H 1.3963 0.6781 0.5232 0.073 Uiso 1 1 calc R U . . .
C54 C 1.4258(5) 0.6244(2) 0.5525(3) 0.063(2) Uani 1 1 d . U . . .
H54 H 1.4868 0.6241 0.5442 0.075 Uiso 1 1 calc R U . . .
C55 C 1.3913(4) 0.5930(2) 0.5771(3) 0.059(2) Uani 1 1 d . U . . .
H55 H 1.4289 0.5711 0.5866 0.071 Uiso 1 1 calc R U . . .
C56 C 1.3008(4) 0.5931(2) 0.5880(3) 0.0478(17) Uani 1 1 d . U . . .
H56 H 1.2768 0.5710 0.6043 0.057 Uiso 1 1 calc R U . . .
C61 C 1.1099(4) 0.58412(19) 0.5896(3) 0.0426(15) Uani 1 1 d . U . . .
C62 C 1.1047(4) 0.5618(2) 0.5457(3) 0.0558(18) Uani 1 1 d . U . . .
H62 H 1.1206 0.5740 0.5159 0.067 Uiso 1 1 calc R U . . .
C63 C 1.0776(4) 0.5234(2) 0.5445(4) 0.067(2) Uani 1 1 d . U . . .
H63 H 1.0751 0.5090 0.5143 0.080 Uiso 1 1 calc R U . . .
C64 C 1.0540(5) 0.5056(3) 0.5868(4) 0.078(2) Uani 1 1 d . U . . .
H64 H 1.0357 0.4786 0.5858 0.093 Uiso 1 1 calc R U . . .
C65 C 1.0561(6) 0.5258(2) 0.6313(4) 0.080(2) Uani 1 1 d . U . . .
H65 H 1.0383 0.5132 0.6604 0.095 Uiso 1 1 calc R U . . .
C66 C 1.0852(4) 0.5654(2) 0.6325(3) 0.0562(18) Uani 1 1 d . U . . .
H66 H 1.0882 0.5795 0.6629 0.067 Uiso 1 1 calc R U . . .
C71 C 0.6646(4) 0.82643(18) 0.6659(2) 0.0380(15) Uani 1 1 d . U . . .
C72 C 0.7102(5) 0.8488(2) 0.7026(3) 0.061(2) Uani 1 1 d . U . . .
H72 H 0.7698 0.8415 0.7139 0.073 Uiso 1 1 calc R U . . .
C73 C 0.6711(5) 0.8816(2) 0.7231(3) 0.072(2) Uani 1 1 d . U . . .
H73 H 0.7033 0.8961 0.7486 0.086 Uiso 1 1 calc R U . . .
C74 C 0.5857(5) 0.8930(2) 0.7065(3) 0.067(2) Uani 1 1 d . U . . .
H74 H 0.5598 0.9162 0.7193 0.081 Uiso 1 1 calc R U . . .
C75 C 0.5395(5) 0.8714(2) 0.6725(3) 0.064(2) Uani 1 1 d . U . . .
H75 H 0.4795 0.8788 0.6621 0.077 Uiso 1 1 calc R U . . .
C76 C 0.5771(4) 0.8383(2) 0.6519(3) 0.0494(18) Uani 1 1 d . U . . .
H76 H 0.5423 0.8235 0.6277 0.059 Uiso 1 1 calc R U . . .
C81 C 0.6562(4) 0.77550(19) 0.5969(2) 0.0370(14) Uani 1 1 d . U . . .
C82 C 0.6385(5) 0.7999(2) 0.5559(3) 0.0590(19) Uani 1 1 d . U . . .
H82 H 0.6608 0.8263 0.5569 0.071 Uiso 1 1 calc R U . . .
C83 C 0.5891(5) 0.7866(3) 0.5138(3) 0.065(2) Uani 1 1 d . U . . .
H83 H 0.5765 0.8041 0.4868 0.078 Uiso 1 1 calc R U . . .
C84 C 0.5587(5) 0.7487(3) 0.5111(3) 0.063(2) Uani 1 1 d . U . . .
H84 H 0.5257 0.7394 0.4822 0.075 Uiso 1 1 calc R U . . .
C85 C 0.5758(5) 0.7248(2) 0.5497(3) 0.0606(19) Uani 1 1 d . U . . .
H85 H 0.5538 0.6984 0.5478 0.073 Uiso 1 1 calc R U . . .
C86 C 0.6255(4) 0.7372(2) 0.5934(3) 0.0479(16) Uani 1 1 d . U . . .
H86 H 0.6375 0.7193 0.6200 0.057 Uiso 1 1 calc R U . . .
C91 C 0.7120(4) 0.55268(17) 0.5487(2) 0.0318(13) Uani 1 1 d . U . . .
C92 C 0.7375(4) 0.53214(19) 0.5078(2) 0.0441(16) Uani 1 1 d . U . . .
H92 H 0.7891 0.5405 0.4919 0.053 Uiso 1 1 calc R U . . .
C93 C 0.6891(5) 0.4994(2) 0.4895(3) 0.0531(18) Uani 1 1 d . U . . .
H93 H 0.7068 0.4862 0.4607 0.064 Uiso 1 1 calc R U . . .
C94 C 0.6167(5) 0.4863(2) 0.5126(3) 0.0545(18) Uani 1 1 d . U . . .
H94 H 0.5833 0.4640 0.5002 0.065 Uiso 1 1 calc R U . . .
C95 C 0.5922(4) 0.5060(2) 0.5546(3) 0.0530(18) Uani 1 1 d . U . . .
H95 H 0.5428 0.4964 0.5716 0.064 Uiso 1 1 calc R U . . .
C96 C 0.6381(4) 0.53883(19) 0.5719(3) 0.0427(16) Uani 1 1 d . U . . .
H96 H 0.6191 0.5523 0.6002 0.051 Uiso 1 1 calc R U . . .
C101 C 0.7367(4) 0.60239(18) 0.6166(2) 0.0391(14) Uani 1 1 d . U . . .
C102 C 0.6714(5) 0.6294(2) 0.6246(3) 0.0551(18) Uani 1 1 d . U . . .
H102 H 0.6450 0.6445 0.5978 0.066 Uiso 1 1 calc R U . . .
C103 C 0.6428(7) 0.6351(3) 0.6723(3) 0.081(2) Uani 1 1 d . U . . .
H103 H 0.5973 0.6541 0.6774 0.097 Uiso 1 1 calc R U . . .
C104 C 0.6784(7) 0.6143(3) 0.7108(3) 0.087(3) Uani 1 1 d . U . . .
H104 H 0.6569 0.6179 0.7427 0.104 Uiso 1 1 calc R U . . .
C105 C 0.7441(7) 0.5883(3) 0.7043(3) 0.090(3) Uani 1 1 d . U . . .
H105 H 0.7702 0.5741 0.7320 0.108 Uiso 1 1 calc R U . . .
C106 C 0.7751(6) 0.5817(2) 0.6578(3) 0.067(2) Uani 1 1 d . U . . .
H106 H 0.8222 0.5632 0.6540 0.081 Uiso 1 1 calc R U . . .
C111 C 1.0780(4) 0.84498(19) 0.6256(3) 0.0475(16) Uani 1 1 d . U . . .
C112 C 0.9993(5) 0.8650(2) 0.6108(3) 0.064(2) Uani 1 1 d . U . . .
H112 H 0.9598 0.8541 0.5852 0.077 Uiso 1 1 calc R U . . .
C113 C 0.9768(7) 0.9008(3) 0.6325(4) 0.097(3) Uani 1 1 d . U . . .
H113 H 0.9224 0.9140 0.6220 0.116 Uiso 1 1 calc R U . . .
C114 C 1.0359(8) 0.9169(3) 0.6701(4) 0.110(4) Uani 1 1 d . U . . .
H114 H 1.0216 0.9413 0.6852 0.132 Uiso 1 1 calc R U . . .
C115 C 1.1132(7) 0.8976(2) 0.6847(4) 0.084(3) Uani 1 1 d . U . . .
H115 H 1.1535 0.9089 0.7096 0.101 Uiso 1 1 calc R U . . .
C116 C 1.1342(5) 0.8613(2) 0.6633(3) 0.0572(18) Uani 1 1 d . U . . .
H116 H 1.1875 0.8477 0.6748 0.069 Uiso 1 1 calc R U . . .
C121 C 1.1986(4) 0.7958(2) 0.6014(2) 0.0436(16) Uani 1 1 d . U . . .
C122 C 1.2551(4) 0.8260(2) 0.5898(3) 0.0573(19) Uani 1 1 d . U . . .
H122 H 1.2316 0.8520 0.5855 0.069 Uiso 1 1 calc R U . . .
C123 C 1.3473(5) 0.8192(3) 0.5840(3) 0.069(2) Uani 1 1 d . U . . .
H123 H 1.3856 0.8403 0.5758 0.082 Uiso 1 1 calc R U . . .
C124 C 1.3808(5) 0.7821(3) 0.5904(3) 0.073(2) Uani 1 1 d . U . . .
H124 H 1.4429 0.7773 0.5867 0.087 Uiso 1 1 calc R U . . .
C125 C 1.3258(5) 0.7516(3) 0.6020(3) 0.067(2) Uani 1 1 d . U . . .
H125 H 1.3496 0.7257 0.6068 0.081 Uiso 1 1 calc R U . . .
C126 C 1.2347(4) 0.7586(2) 0.6069(3) 0.0511(17) Uani 1 1 d . U . . .
H126 H 1.1966 0.7372 0.6142 0.061 Uiso 1 1 calc R U . . .
C181 C 1.2789(9) 0.6060(4) 0.7879(5) 0.143(4) Uani 1 1 d . U . . .
H18A H 1.3291 0.5999 0.8120 0.214 Uiso 1 1 calc R U . . .
H18B H 1.2717 0.5845 0.7636 0.214 Uiso 1 1 calc R U . . .
H18C H 1.2233 0.6088 0.8050 0.214 Uiso 1 1 calc R U . . .
C182 C 1.3148(5) 0.6778(3) 0.7989(3) 0.078(3) Uani 1 1 d . U . . .
H18D H 1.3666 0.6705 0.8214 0.117 Uiso 1 1 calc R U . . .
H18E H 1.2611 0.6803 0.8177 0.117 Uiso 1 1 calc R U . . .
H18F H 1.3269 0.7031 0.7830 0.117 Uiso 1 1 calc R U . . .
C183 C 1.3811(6) 0.6377(5) 0.7361(4) 0.145(5) Uani 1 1 d . U . . .
H18G H 1.4303 0.6325 0.7612 0.218 Uiso 1 1 calc R U . . .
H18H H 1.3968 0.6604 0.7159 0.218 Uiso 1 1 calc R U . . .
H18I H 1.3713 0.6144 0.7149 0.218 Uiso 1 1 calc R U . . .
C281 C 0.6822(5) 0.7423(2) 0.8520(3) 0.061(2) Uani 1 1 d . U . . .
H28A H 0.6441 0.7418 0.8801 0.092 Uiso 1 1 calc R U . . .
H28B H 0.7044 0.7692 0.8474 0.092 Uiso 1 1 calc R U . . .
H28C H 0.7335 0.7243 0.8586 0.092 Uiso 1 1 calc R U . . .
C282 C 0.5450(4) 0.7546(2) 0.7981(3) 0.065(2) Uani 1 1 d . U . . .
H28D H 0.5098 0.7528 0.8273 0.098 Uiso 1 1 calc R U . . .
H28E H 0.5080 0.7456 0.7688 0.098 Uiso 1 1 calc R U . . .
H28F H 0.5634 0.7821 0.7933 0.098 Uiso 1 1 calc R U . . .
C283 C 0.5946(5) 0.6859(2) 0.8127(3) 0.068(2) Uani 1 1 d . U . . .
H28G H 0.5563 0.6849 0.8407 0.102 Uiso 1 1 calc R U . . .
H28H H 0.6469 0.6686 0.8194 0.102 Uiso 1 1 calc R U . . .
H28I H 0.5600 0.6769 0.7826 0.102 Uiso 1 1 calc R U . . .
C381 C 0.6093(5) 0.6343(2) 0.3615(3) 0.0574(19) Uani 1 1 d . U . . .
H38A H 0.5628 0.6290 0.3349 0.086 Uiso 1 1 calc R U . . .
H38B H 0.6543 0.6131 0.3627 0.086 Uiso 1 1 calc R U . . .
H38C H 0.6388 0.6596 0.3553 0.086 Uiso 1 1 calc R U . . .
C382 C 0.5166(5) 0.5979(2) 0.4194(3) 0.060(2) Uani 1 1 d . U . . .
H38D H 0.4703 0.5938 0.3923 0.090 Uiso 1 1 calc R U . . .
H38E H 0.4881 0.5990 0.4509 0.090 Uiso 1 1 calc R U . . .
H38F H 0.5598 0.5759 0.4201 0.090 Uiso 1 1 calc R U . . .
C383 C 0.4954(4) 0.6707(2) 0.4091(3) 0.0511(18) Uani 1 1 d . U . . .
H38G H 0.4483 0.6654 0.3828 0.077 Uiso 1 1 calc R U . . .
H38H H 0.5257 0.6957 0.4020 0.077 Uiso 1 1 calc R U . . .
H38I H 0.4682 0.6728 0.4409 0.077 Uiso 1 1 calc R U . . .
C481 C 1.0461(12) 0.8367(4) 0.3804(5) 0.180(6) Uani 1 1 d . U . . .
H48A H 1.0624 0.8579 0.3580 0.270 Uiso 1 1 calc R U . . .
H48B H 0.9833 0.8289 0.3725 0.270 Uiso 1 1 calc R U . . .
H48C H 1.0857 0.8139 0.3766 0.270 Uiso 1 1 calc R U . . .
C482 C 1.1465(9) 0.8663(4) 0.4375(5) 0.171(5) Uani 1 1 d . U . . .
H48D H 1.1564 0.8856 0.4115 0.257 Uiso 1 1 calc R U . . .
H48E H 1.1902 0.8446 0.4360 0.257 Uiso 1 1 calc R U . . .
H48F H 1.1543 0.8792 0.4699 0.257 Uiso 1 1 calc R U . . .
C483 C 1.0031(12) 0.8858(4) 0.4334(6) 0.190(6) Uani 1 1 d . U . . .
H48G H 1.0201 0.9048 0.4084 0.285 Uiso 1 1 calc R U . . .
H48H H 1.0137 0.8975 0.4664 0.285 Uiso 1 1 calc R U . . .
H48I H 0.9391 0.8791 0.4276 0.285 Uiso 1 1 calc R U . . .
P1 P 0.82200(10) 0.32016(5) 0.65270(6) 0.0376(5) Uani 1 1 d . U . . .
C131 C 0.7838(4) 0.28618(19) 0.6057(2) 0.0409(15) Uani 1 1 d . U . . .
C132 C 0.7076(5) 0.2630(2) 0.6112(3) 0.0523(17) Uani 1 1 d . U . . .
H132 H 0.6753 0.2655 0.6401 0.063 Uiso 1 1 calc R U . . .
C133 C 0.6791(6) 0.2365(3) 0.5745(3) 0.071(2) Uani 1 1 d . U . . .
H133 H 0.6280 0.2202 0.5784 0.086 Uiso 1 1 calc R U . . .
C134 C 0.7247(6) 0.2338(3) 0.5322(3) 0.072(2) Uani 1 1 d . U . . .
H134 H 0.7042 0.2159 0.5068 0.086 Uiso 1 1 calc R U . . .
C135 C 0.7993(5) 0.2566(2) 0.5263(3) 0.0607(19) Uani 1 1 d . U . . .
H135 H 0.8309 0.2542 0.4972 0.073 Uiso 1 1 calc R U . . .
C136 C 0.8281(4) 0.2828(2) 0.5624(2) 0.0480(17) Uani 1 1 d . U . . .
H136 H 0.8791 0.2990 0.5578 0.058 Uiso 1 1 calc R U . . .
C141 C 0.9333(4) 0.3079(2) 0.6778(2) 0.0400(15) Uani 1 1 d . U . . .
C142 C 0.9875(4) 0.2819(2) 0.6540(3) 0.0499(17) Uani 1 1 d . U . . .
H142 H 0.9663 0.2697 0.6238 0.060 Uiso 1 1 calc R U . . .
C143 C 1.0744(4) 0.2740(2) 0.6752(3) 0.0577(19) Uani 1 1 d . U . . .
H143 H 1.1126 0.2566 0.6588 0.069 Uiso 1 1 calc R U . . .
C144 C 1.1052(5) 0.2909(2) 0.7188(3) 0.0553(18) Uani 1 1 d . U . . .
H144 H 1.1640 0.2850 0.7328 0.066 Uiso 1 1 calc R U . . .
C145 C 1.0496(4) 0.3170(2) 0.7427(3) 0.0564(19) Uani 1 1 d . U . . .
H145 H 1.0708 0.3293 0.7729 0.068 Uiso 1 1 calc R U . . .
C146 C 0.9647(4) 0.3248(2) 0.7224(2) 0.0473(17) Uani 1 1 d . U . . .
H146 H 0.9265 0.3420 0.7391 0.057 Uiso 1 1 calc R U . . .
C151 C 0.8188(4) 0.3689(2) 0.6268(2) 0.0411(15) Uani 1 1 d . U . . .
C152 C 0.8671(5) 0.3998(2) 0.6505(3) 0.0575(19) Uani 1 1 d . U . . .
H152 H 0.9053 0.3948 0.6794 0.069 Uiso 1 1 calc R U . . .
C153 C 0.8587(5) 0.4375(2) 0.6318(3) 0.069(2) Uani 1 1 d . U . . .
H153 H 0.8909 0.4586 0.6480 0.083 Uiso 1 1 calc R U . . .
C154 C 0.8039(5) 0.4449(2) 0.5895(3) 0.067(2) Uani 1 1 d . U . . .
H154 H 0.7986 0.4710 0.5768 0.080 Uiso 1 1 calc R U . . .
C155 C 0.7579(5) 0.4150(2) 0.5662(3) 0.062(2) Uani 1 1 d . U . . .
H155 H 0.7209 0.4204 0.5369 0.075 Uiso 1 1 calc R U . . .
C156 C 0.7641(4) 0.3770(2) 0.5842(3) 0.0495(17) Uani 1 1 d . U . . .
H156 H 0.7311 0.3563 0.5676 0.059 Uiso 1 1 calc R U . . .
C161 C 0.7501(4) 0.3180(2) 0.7020(2) 0.0429(15) Uani 1 1 d . U . . .
C162 C 0.6835(4) 0.3468(2) 0.7078(3) 0.0535(18) Uani 1 1 d . U . . .
H162 H 0.6793 0.3692 0.6865 0.064 Uiso 1 1 calc R U . . .
C163 C 0.6239(5) 0.3427(3) 0.7447(3) 0.074(2) Uani 1 1 d . U . . .
H163 H 0.5785 0.3620 0.7486 0.089 Uiso 1 1 calc R U . . .
C164 C 0.6313(5) 0.3103(3) 0.7755(3) 0.070(2) Uani 1 1 d . U . . .
H164 H 0.5903 0.3077 0.8007 0.084 Uiso 1 1 calc R U . . .
C165 C 0.6949(5) 0.2820(3) 0.7713(3) 0.066(2) Uani 1 1 d . U . . .
H165 H 0.6983 0.2600 0.7931 0.079 Uiso 1 1 calc R U . . .
C166 C 0.7556(4) 0.2855(2) 0.7342(3) 0.0531(18) Uani 1 1 d . U . . .
H166 H 0.8006 0.2659 0.7309 0.064 Uiso 1 1 calc R U . . .
C1 C 0.8610(6) 0.6218(5) 0.4016(4) 0.142(5) Uani 1 1 d D U . . .
H1A H 0.8133 0.6087 0.4194 0.171 Uiso 1 1 calc R U . . .
H1B H 0.8452 0.6502 0.3986 0.171 Uiso 1 1 calc R U . . .
Cl1 Cl 0.8608(2) 0.60242(17) 0.34448(15) 0.1821(19) Uani 1 1 d D U . . .
Cl2 Cl 0.96111(16) 0.61760(10) 0.43634(10) 0.1088(10) Uani 1 1 d D U . . .
C2 C 0.8073(15) 0.6534(5) 0.9914(6) 0.230(9) Uani 1 1 d D U . . .
H2A H 0.7882 0.6749 1.0132 0.276 Uiso 1 1 calc R U . . .
H2B H 0.8730 0.6558 0.9884 0.276 Uiso 1 1 calc R U . . .
Cl3 Cl 0.7517(6) 0.6572(3) 0.9350(3) 0.323(4) Uani 1 1 d D U . . .
Cl4 Cl 0.7827(6) 0.6078(2) 1.0167(3) 0.289(3) Uani 1 1 d D U . . .
C201 C 1.248(3) 0.4800(16) 0.8543(18) 0.65(3) Uani 1 1 d D U . . .
H20D H 1.2985 0.4618 0.8503 0.970 Uiso 1 1 calc R U . . .
H20E H 1.2088 0.4692 0.8785 0.970 Uiso 1 1 calc R U . . .
H20F H 1.2717 0.5057 0.8658 0.970 Uiso 1 1 calc R U . . .
C202 C 1.194(3) 0.4853(14) 0.8039(13) 0.61(2) Uani 1 1 d D U . . .
H20G H 1.2301 0.4997 0.7806 0.728 Uiso 1 1 calc R U . . .
H20H H 1.1779 0.4590 0.7894 0.728 Uiso 1 1 calc R U . . .
C203 C 1.107(2) 0.5086(12) 0.8118(12) 0.58(2) Uani 1 1 d D U . . .
H20I H 1.0608 0.4903 0.8233 0.700 Uiso 1 1 calc R U . . .
H20J H 1.1198 0.5286 0.8380 0.700 Uiso 1 1 calc R U . . .
C204 C 1.069(3) 0.5295(13) 0.7646(10) 0.57(2) Uani 1 1 d D U . . .
H20K H 1.0234 0.5122 0.7469 0.688 Uiso 1 1 calc R U . . .
H20L H 1.1178 0.5343 0.7426 0.688 Uiso 1 1 calc R U . . .
C205 C 1.024(3) 0.5692(10) 0.7767(13) 0.48(2) Uani 1 1 d D U . . .
H20M H 1.0274 0.5873 0.7486 0.716 Uiso 1 1 calc R U . . .
H20N H 1.0556 0.5809 0.8061 0.716 Uiso 1 1 calc R U . . .
H20O H 0.9607 0.5647 0.7829 0.716 Uiso 1 1 calc R U . . .
C206 C 0.3109(16) 0.4933(7) 0.6729(15) 0.432(19) Uani 1 1 d D U . . .
H20P H 0.2639 0.5136 0.6698 0.648 Uiso 1 1 calc R U . . .
H20Q H 0.2929 0.4724 0.6954 0.648 Uiso 1 1 calc R U . . .
H20R H 0.3192 0.4819 0.6403 0.648 Uiso 1 1 calc R U . . .
C207 C 0.4001(16) 0.5120(7) 0.6938(14) 0.392(15) Uani 1 1 d D U . . .
H20S H 0.4109 0.5368 0.6755 0.471 Uiso 1 1 calc R U . . .
H20T H 0.3951 0.5190 0.7290 0.471 Uiso 1 1 calc R U . . .
C208 C 0.4799(15) 0.4841(7) 0.6895(13) 0.381(14) Uani 1 1 d D U . . .
H20U H 0.4656 0.4586 0.7053 0.458 Uiso 1 1 calc R U . . .
H20V H 0.4862 0.4787 0.6540 0.458 Uiso 1 1 calc R U . . .
C209 C 0.5706(16) 0.4986(7) 0.7125(13) 0.380(15) Uani 1 1 d D U . . .
H20W H 0.5633 0.5075 0.7469 0.456 Uiso 1 1 calc R U . . .
H20X H 0.5905 0.5217 0.6936 0.456 Uiso 1 1 calc R U . . .
C210 C 0.6439(16) 0.4660(8) 0.7131(12) 0.374(15) Uani 1 1 d D U . . .
H21A H 0.7023 0.4772 0.7249 0.561 Uiso 1 1 calc R U . . .
H21B H 0.6478 0.4556 0.6795 0.561 Uiso 1 1 calc R U . . .
H21C H 0.6280 0.4445 0.7351 0.561 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O3 1.719(4) . ?
Al1 O4 1.725(4) . ?
Al1 O2 1.727(4) . ?
Al1 O1 1.736(4) . ?
O1 C11 1.347(6) . ?
O2 C21 1.352(7) . ?
O3 C31 1.343(6) . ?
O4 C41 1.330(7) . ?
C11 C12 1.404(8) . ?
C11 C16 1.415(8) . ?
C12 C13 1.395(8) . ?
C12 C17 1.511(8) . ?
C13 C14 1.391(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(9) . ?
C14 C18 1.528(9) . ?
C15 C16 1.394(8) . ?
C15 H15 0.9500 . ?
C16 C19 1.536(8) . ?
C17 C27 1.534(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C183 1.452(12) . ?
C18 C182 1.497(11) . ?
C18 C181 1.597(15) . ?
C19 C61 1.532(9) . ?
C19 C51 1.544(8) . ?
C19 C20 1.555(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.403(8) . ?
C21 C26 1.405(8) . ?
C22 C23 1.388(8) . ?
C22 C27 1.499(8) . ?
C23 C24 1.410(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(9) . ?
C24 C28 1.521(8) . ?
C25 C26 1.404(8) . ?
C25 H25 0.9500 . ?
C26 C29 1.537(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C282 1.500(9) . ?
C28 C281 1.524(9) . ?
C28 C283 1.551(10) . ?
C29 C71 1.544(8) . ?
C29 C81 1.547(8) . ?
C29 C30 1.549(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.417(8) . ?
C31 C36 1.419(8) . ?
C32 C33 1.384(8) . ?
C32 C37 1.493(8) . ?
C33 C34 1.389(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(8) . ?
C34 C38 1.549(8) . ?
C35 C36 1.389(8) . ?
C35 H35 0.9500 . ?
C36 C39 1.527(8) . ?
C37 C47 1.532(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C382 1.513(9) . ?
C38 C381 1.543(9) . ?
C38 C383 1.558(9) . ?
C39 C91 1.540(8) . ?
C39 C101 1.543(9) . ?
C39 C40 1.564(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C46 1.411(8) . ?
C41 C42 1.430(8) . ?
C42 C43 1.379(8) . ?
C42 C47 1.497(8) . ?
C43 C44 1.393(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(9) . ?
C44 C48 1.507(10) . ?
C45 C46 1.398(9) . ?
C45 H45 0.9500 . ?
C46 C49 1.557(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C481 1.431(14) . ?
C48 C483 1.433(15) . ?
C48 C482 1.442(14) . ?
C49 C50 1.527(9) . ?
C49 C111 1.539(9) . ?
C49 C121 1.567(8) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.374(9) . ?
C51 C56 1.399(9) . ?
C52 C53 1.400(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.369(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.372(11) . ?
C54 H54 0.9500 . ?
C55 C56 1.398(9) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C61 C66 1.395(10) . ?
C61 C62 1.406(9) . ?
C62 C63 1.360(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.363(12) . ?
C63 H63 0.9500 . ?
C64 C65 1.384(13) . ?
C64 H64 0.9500 . ?
C65 C66 1.404(10) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C71 C72 1.388(9) . ?
C71 C76 1.389(8) . ?
C72 C73 1.383(10) . ?
C72 H72 0.9500 . ?
C73 C74 1.372(11) . ?
C73 H73 0.9500 . ?
C74 C75 1.329(10) . ?
C74 H74 0.9500 . ?
C75 C76 1.384(9) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C81 C86 1.373(9) . ?
C81 C82 1.393(9) . ?
C82 C83 1.388(10) . ?
C82 H82 0.9500 . ?
C83 C84 1.358(11) . ?
C83 H83 0.9500 . ?
C84 C85 1.332(11) . ?
C84 H84 0.9500 . ?
C85 C86 1.414(10) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C91 C92 1.382(8) . ?
C91 C96 1.385(8) . ?
C92 C93 1.391(9) . ?
C92 H92 0.9500 . ?
C93 C94 1.357(10) . ?
C93 H93 0.9500 . ?
C94 C95 1.388(10) . ?
C94 H94 0.9500 . ?
C95 C96 1.370(9) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C101 C102 1.362(9) . ?
C101 C106 1.405(10) . ?
C102 C103 1.401(10) . ?
C102 H102 0.9500 . ?
C103 C104 1.337(12) . ?
C103 H103 0.9500 . ?
C104 C105 1.333(13) . ?
C104 H104 0.9500 . ?
C105 C106 1.390(12) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C111 C112 1.386(10) . ?
C111 C116 1.389(10) . ?
C112 C113 1.396(11) . ?
C112 H112 0.9500 . ?
C113 C114 1.408(14) . ?
C113 H113 0.9500 . ?
C114 C115 1.356(13) . ?
C114 H114 0.9500 . ?
C115 C116 1.401(11) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C126 1.369(9) . ?
C121 C122 1.373(9) . ?
C122 C123 1.410(10) . ?
C122 H122 0.9500 . ?
C123 C124 1.355(12) . ?
C123 H123 0.9500 . ?
C124 C125 1.366(11) . ?
C124 H124 0.9500 . ?
C125 C126 1.390(9) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C181 H18A 0.9800 . ?
C181 H18B 0.9800 . ?
C181 H18C 0.9800 . ?
C182 H18D 0.9800 . ?
C182 H18E 0.9800 . ?
C182 H18F 0.9800 . ?
C183 H18G 0.9800 . ?
C183 H18H 0.9800 . ?
C183 H18I 0.9800 . ?
C281 H28A 0.9800 . ?
C281 H28B 0.9800 . ?
C281 H28C 0.9800 . ?
C282 H28D 0.9800 . ?
C282 H28E 0.9800 . ?
C282 H28F 0.9800 . ?
C283 H28G 0.9800 . ?
C283 H28H 0.9800 . ?
C283 H28I 0.9800 . ?
C381 H38A 0.9800 . ?
C381 H38B 0.9800 . ?
C381 H38C 0.9800 . ?
C382 H38D 0.9800 . ?
C382 H38E 0.9800 . ?
C382 H38F 0.9800 . ?
C383 H38G 0.9800 . ?
C383 H38H 0.9800 . ?
C383 H38I 0.9800 . ?
C481 H48A 0.9800 . ?
C481 H48B 0.9800 . ?
C481 H48C 0.9800 . ?
C482 H48D 0.9800 . ?
C482 H48E 0.9800 . ?
C482 H48F 0.9800 . ?
C483 H48G 0.9800 . ?
C483 H48H 0.9800 . ?
C483 H48I 0.9800 . ?
P1 C161 1.769(6) . ?
P1 C131 1.777(7) . ?
P1 C151 1.790(7) . ?
P1 C141 1.793(6) . ?
C131 C136 1.391(9) . ?
C131 C132 1.393(9) . ?
C132 C133 1.383(10) . ?
C132 H132 0.9500 . ?
C133 C134 1.373(11) . ?
C133 H133 0.9500 . ?
C134 C135 1.369(11) . ?
C134 H134 0.9500 . ?
C135 C136 1.364(10) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
C141 C142 1.380(9) . ?
C141 C146 1.388(9) . ?
C142 C143 1.403(9) . ?
C142 H142 0.9500 . ?
C143 C144 1.362(10) . ?
C143 H143 0.9500 . ?
C144 C145 1.399(10) . ?
C144 H144 0.9500 . ?
C145 C146 1.366(9) . ?
C145 H145 0.9500 . ?
C146 H146 0.9500 . ?
C151 C156 1.391(9) . ?
C151 C152 1.397(9) . ?
C152 C153 1.373(10) . ?
C152 H152 0.9500 . ?
C153 C154 1.380(11) . ?
C153 H153 0.9500 . ?
C154 C155 1.350(10) . ?
C154 H154 0.9500 . ?
C155 C156 1.375(10) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
C161 C166 1.402(10) . ?
C161 C162 1.404(9) . ?
C162 C163 1.388(10) . ?
C162 H162 0.9500 . ?
C163 C164 1.376(12) . ?
C163 H163 0.9500 . ?
C164 C165 1.356(11) . ?
C164 H164 0.9500 . ?
C165 C166 1.401(10) . ?
C165 H165 0.9500 . ?
C166 H166 0.9500 . ?
C1 Cl1 1.681(9) . ?
C1 Cl2 1.711(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 Cl3 1.691(13) . ?
C2 Cl4 1.735(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C201 C202 1.550(9) . ?
C201 H20D 0.9800 . ?
C201 H20E 0.9800 . ?
C201 H20F 0.9800 . ?
C202 C203 1.539(9) . ?
C202 H20G 0.9900 . ?
C202 H20H 0.9900 . ?
C203 C204 1.534(9) . ?
C203 H20I 0.9900 . ?
C203 H20J 0.9900 . ?
C204 C205 1.541(9) . ?
C204 H20K 0.9900 . ?
C204 H20L 0.9900 . ?
C205 H20M 0.9800 . ?
C205 H20N 0.9800 . ?
C205 H20O 0.9800 . ?
C206 C207 1.541(9) . ?
C206 H20P 0.9800 . ?
C206 H20Q 0.9800 . ?
C206 H20R 0.9800 . ?
C207 C208 1.527(8) . ?
C207 H20S 0.9900 . ?
C207 H20T 0.9900 . ?
C208 C209 1.526(9) . ?
C208 H20U 0.9900 . ?
C208 H20V 0.9900 . ?
C209 C210 1.551(10) . ?
C209 H20W 0.9900 . ?
C209 H20X 0.9900 . ?
C210 H21A 0.9800 . ?
C210 H21B 0.9800 . ?
C210 H21C 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
O3 Al1 O4 118.2(2) . . ?
O3 Al1 O2 110.50(19) . . ?
O4 Al1 O2 104.9(2) . . ?
O3 Al1 O1 101.3(2) . . ?
O4 Al1 O1 104.1(2) . . ?
O2 Al1 O1 118.4(2) . . ?
C11 O1 Al1 144.8(4) . . ?
C21 O2 Al1 151.7(4) . . ?
C31 O3 Al1 154.0(4) . . ?
C41 O4 Al1 158.2(4) . . ?
O1 C11 C12 119.0(5) . . ?
O1 C11 C16 120.8(5) . . ?
C12 C11 C16 120.2(5) . . ?
C13 C12 C11 119.7(5) . . ?
C13 C12 C17 120.4(5) . . ?
C11 C12 C17 119.9(5) . . ?
C14 C13 C12 122.2(6) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C15 C14 C13 115.7(6) . . ?
C15 C14 C18 122.4(6) . . ?
C13 C14 C18 121.7(6) . . ?
C14 C15 C16 125.9(5) . . ?
C14 C15 H15 117.0 . . ?
C16 C15 H15 117.0 . . ?
C15 C16 C11 116.1(5) . . ?
C15 C16 C19 119.7(5) . . ?
C11 C16 C19 123.9(5) . . ?
C12 C17 C27 116.9(5) . . ?
C12 C17 H17A 108.1 . . ?
C27 C17 H17A 108.1 . . ?
C12 C17 H17B 108.1 . . ?
C27 C17 H17B 108.1 . . ?
H17A C17 H17B 107.3 . . ?
C183 C18 C182 111.4(8) . . ?
C183 C18 C14 112.7(7) . . ?
C182 C18 C14 113.4(6) . . ?
C183 C18 C181 103.3(9) . . ?
C182 C18 C181 107.6(8) . . ?
C14 C18 C181 107.7(7) . . ?
C61 C19 C16 110.5(5) . . ?
C61 C19 C51 108.6(5) . . ?
C16 C19 C51 108.8(4) . . ?
C61 C19 C20 107.8(5) . . ?
C16 C19 C20 113.1(5) . . ?
C51 C19 C20 107.9(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 C21 C22 119.2(5) . . ?
O2 C21 C26 120.5(5) . . ?
C22 C21 C26 120.3(5) . . ?
C23 C22 C21 119.4(5) . . ?
C23 C22 C27 119.8(5) . . ?
C21 C22 C27 120.7(5) . . ?
C22 C23 C24 122.4(6) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C25 C24 C23 115.6(5) . . ?
C25 C24 C28 123.6(5) . . ?
C23 C24 C28 120.7(6) . . ?
C24 C25 C26 124.5(5) . . ?
C24 C25 H25 117.7 . . ?
C26 C25 H25 117.7 . . ?
C25 C26 C21 117.1(5) . . ?
C25 C26 C29 120.0(5) . . ?
C21 C26 C29 122.9(5) . . ?
C22 C27 C17 111.2(5) . . ?
C22 C27 H27A 109.4 . . ?
C17 C27 H27A 109.4 . . ?
C22 C27 H27B 109.4 . . ?
C17 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C282 C28 C24 113.2(6) . . ?
C282 C28 C281 108.9(6) . . ?
C24 C28 C281 109.5(5) . . ?
C282 C28 C283 107.5(6) . . ?
C24 C28 C283 108.8(5) . . ?
C281 C28 C283 108.9(6) . . ?
C26 C29 C71 109.3(5) . . ?
C26 C29 C81 112.0(5) . . ?
C71 C29 C81 110.4(5) . . ?
C26 C29 C30 111.3(5) . . ?
C71 C29 C30 105.9(5) . . ?
C81 C29 C30 107.8(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O3 C31 C32 120.3(5) . . ?
O3 C31 C36 120.5(5) . . ?
C32 C31 C36 119.2(5) . . ?
C33 C32 C31 119.6(5) . . ?
C33 C32 C37 121.9(5) . . ?
C31 C32 C37 118.5(5) . . ?
C32 C33 C34 122.7(6) . . ?
C32 C33 H33 118.7 . . ?
C34 C33 H33 118.7 . . ?
C35 C34 C33 116.1(5) . . ?
C35 C34 C38 122.6(5) . . ?
C33 C34 C38 121.2(5) . . ?
C34 C35 C36 124.9(5) . . ?
C34 C35 H35 117.5 . . ?
C36 C35 H35 117.5 . . ?
C35 C36 C31 117.3(5) . . ?
C35 C36 C39 122.0(5) . . ?
C31 C36 C39 120.7(5) . . ?
C32 C37 C47 112.9(5) . . ?
C32 C37 H37A 109.0 . . ?
C47 C37 H37A 109.0 . . ?
C32 C37 H37B 109.0 . . ?
C47 C37 H37B 109.0 . . ?
H37A C37 H37B 107.8 . . ?
C382 C38 C381 108.8(6) . . ?
C382 C38 C34 112.7(5) . . ?
C381 C38 C34 108.7(5) . . ?
C382 C38 C383 108.7(5) . . ?
C381 C38 C383 108.6(5) . . ?
C34 C38 C383 109.3(5) . . ?
C36 C39 C91 109.0(5) . . ?
C36 C39 C101 111.7(5) . . ?
C91 C39 C101 108.3(5) . . ?
C36 C39 C40 109.9(5) . . ?
C91 C39 C40 108.5(5) . . ?
C101 C39 C40 109.3(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O4 C41 C46 122.7(5) . . ?
O4 C41 C42 118.9(5) . . ?
C46 C41 C42 118.4(6) . . ?
C43 C42 C41 120.2(6) . . ?
C43 C42 C47 121.7(6) . . ?
C41 C42 C47 118.1(5) . . ?
C42 C43 C44 122.7(6) . . ?
C42 C43 H43 118.6 . . ?
C44 C43 H43 118.6 . . ?
C45 C44 C43 115.8(6) . . ?
C45 C44 C48 121.9(6) . . ?
C43 C44 C48 122.4(7) . . ?
C44 C45 C46 125.1(6) . . ?
C44 C45 H45 117.5 . . ?
C46 C45 H45 117.5 . . ?
C45 C46 C41 117.8(6) . . ?
C45 C46 C49 116.7(5) . . ?
C41 C46 C49 125.4(5) . . ?
C42 C47 C37 114.4(5) . . ?
C42 C47 H47A 108.7 . . ?
C37 C47 H47A 108.7 . . ?
C42 C47 H47B 108.7 . . ?
C37 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
C481 C48 C483 107.7(11) . . ?
C481 C48 C482 106.4(11) . . ?
C483 C48 C482 101.5(11) . . ?
C481 C48 C44 113.9(8) . . ?
C483 C48 C44 112.0(8) . . ?
C482 C48 C44 114.4(8) . . ?
C50 C49 C111 102.9(5) . . ?
C50 C49 C46 115.2(5) . . ?
C111 C49 C46 111.9(5) . . ?
C50 C49 C121 109.2(5) . . ?
C111 C49 C121 111.2(5) . . ?
C46 C49 C121 106.3(5) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C56 117.9(6) . . ?
C52 C51 C19 120.8(6) . . ?
C56 C51 C19 121.3(6) . . ?
C51 C52 C53 121.1(7) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
C54 C53 C52 120.3(8) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C55 120.0(7) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C56 119.8(7) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C55 C56 C51 120.9(7) . . ?
C55 C56 H56 119.5 . . ?
C51 C56 H56 119.5 . . ?
C66 C61 C62 117.4(7) . . ?
C66 C61 C19 123.2(6) . . ?
C62 C61 C19 119.4(6) . . ?
C63 C62 C61 122.0(8) . . ?
C63 C62 H62 119.0 . . ?
C61 C62 H62 119.0 . . ?
C62 C63 C64 119.7(8) . . ?
C62 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
C63 C64 C65 121.5(9) . . ?
C63 C64 H64 119.2 . . ?
C65 C64 H64 119.2 . . ?
C64 C65 C66 118.6(9) . . ?
C64 C65 H65 120.7 . . ?
C66 C65 H65 120.7 . . ?
C61 C66 C65 120.8(8) . . ?
C61 C66 H66 119.6 . . ?
C65 C66 H66 119.6 . . ?
C72 C71 C76 116.0(6) . . ?
C72 C71 C29 119.7(5) . . ?
C76 C71 C29 124.3(6) . . ?
C73 C72 C71 121.8(7) . . ?
C73 C72 H72 119.1 . . ?
C71 C72 H72 119.1 . . ?
C74 C73 C72 119.9(8) . . ?
C74 C73 H73 120.1 . . ?
C72 C73 H73 120.1 . . ?
C75 C74 C73 119.6(7) . . ?
C75 C74 H74 120.2 . . ?
C73 C74 H74 120.2 . . ?
C74 C75 C76 121.3(7) . . ?
C74 C75 H75 119.3 . . ?
C76 C75 H75 119.3 . . ?
C75 C76 C71 121.3(7) . . ?
C75 C76 H76 119.3 . . ?
C71 C76 H76 119.3 . . ?
C86 C81 C82 117.3(6) . . ?
C86 C81 C29 122.1(6) . . ?
C82 C81 C29 120.5(6) . . ?
C83 C82 C81 121.5(7) . . ?
C83 C82 H82 119.3 . . ?
C81 C82 H82 119.3 . . ?
C84 C83 C82 120.3(8) . . ?
C84 C83 H83 119.9 . . ?
C82 C83 H83 119.9 . . ?
C85 C84 C83 119.1(7) . . ?
C85 C84 H84 120.4 . . ?
C83 C84 H84 120.4 . . ?
C84 C85 C86 122.3(8) . . ?
C84 C85 H85 118.8 . . ?
C86 C85 H85 118.8 . . ?
C81 C86 C85 119.4(7) . . ?
C81 C86 H86 120.3 . . ?
C85 C86 H86 120.3 . . ?
C92 C91 C96 117.8(6) . . ?
C92 C91 C39 119.3(5) . . ?
C96 C91 C39 122.8(5) . . ?
C91 C92 C93 121.4(6) . . ?
C91 C92 H92 119.3 . . ?
C93 C92 H92 119.3 . . ?
C94 C93 C92 120.1(7) . . ?
C94 C93 H93 120.0 . . ?
C92 C93 H93 120.0 . . ?
C93 C94 C95 119.0(7) . . ?
C93 C94 H94 120.5 . . ?
C95 C94 H94 120.5 . . ?
C96 C95 C94 121.1(7) . . ?
C96 C95 H95 119.5 . . ?
C94 C95 H95 119.5 . . ?
C95 C96 C91 120.6(6) . . ?
C95 C96 H96 119.7 . . ?
C91 C96 H96 119.7 . . ?
C102 C101 C106 117.5(7) . . ?
C102 C101 C39 121.9(6) . . ?
C106 C101 C39 120.3(6) . . ?
C101 C102 C103 120.4(7) . . ?
C101 C102 H102 119.8 . . ?
C103 C102 H102 119.8 . . ?
C104 C103 C102 121.2(9) . . ?
C104 C103 H103 119.4 . . ?
C102 C103 H103 119.4 . . ?
C105 C104 C103 119.8(9) . . ?
C105 C104 H104 120.1 . . ?
C103 C104 H104 120.1 . . ?
C104 C105 C106 121.2(9) . . ?
C104 C105 H105 119.4 . . ?
C106 C105 H105 119.4 . . ?
C105 C106 C101 119.9(8) . . ?
C105 C106 H106 120.1 . . ?
C101 C106 H106 120.1 . . ?
C112 C111 C116 118.1(7) . . ?
C112 C111 C49 120.8(6) . . ?
C116 C111 C49 120.5(6) . . ?
C111 C112 C113 121.5(8) . . ?
C111 C112 H112 119.2 . . ?
C113 C112 H112 119.2 . . ?
C112 C113 C114 119.0(9) . . ?
C112 C113 H113 120.5 . . ?
C114 C113 H113 120.5 . . ?
C115 C114 C113 119.8(9) . . ?
C115 C114 H114 120.1 . . ?
C113 C114 H114 120.1 . . ?
C114 C115 C116 120.7(9) . . ?
C114 C115 H115 119.7 . . ?
C116 C115 H115 119.7 . . ?
C111 C116 C115 120.8(8) . . ?
C111 C116 H116 119.6 . . ?
C115 C116 H116 119.6 . . ?
C126 C121 C122 117.7(6) . . ?
C126 C121 C49 120.7(6) . . ?
C122 C121 C49 121.5(6) . . ?
C121 C122 C123 121.3(8) . . ?
C121 C122 H122 119.4 . . ?
C123 C122 H122 119.4 . . ?
C124 C123 C122 119.2(8) . . ?
C124 C123 H123 120.4 . . ?
C122 C123 H123 120.4 . . ?
C123 C124 C125 120.4(7) . . ?
C123 C124 H124 119.8 . . ?
C125 C124 H124 119.8 . . ?
C124 C125 C126 119.7(8) . . ?
C124 C125 H125 120.1 . . ?
C126 C125 H125 120.1 . . ?
C121 C126 C125 121.6(7) . . ?
C121 C126 H126 119.2 . . ?
C125 C126 H126 119.2 . . ?
C18 C181 H18A 109.5 . . ?
C18 C181 H18B 109.5 . . ?
H18A C181 H18B 109.5 . . ?
C18 C181 H18C 109.5 . . ?
H18A C181 H18C 109.5 . . ?
H18B C181 H18C 109.5 . . ?
C18 C182 H18D 109.5 . . ?
C18 C182 H18E 109.5 . . ?
H18D C182 H18E 109.5 . . ?
C18 C182 H18F 109.5 . . ?
H18D C182 H18F 109.5 . . ?
H18E C182 H18F 109.5 . . ?
C18 C183 H18G 109.5 . . ?
C18 C183 H18H 109.5 . . ?
H18G C183 H18H 109.5 . . ?
C18 C183 H18I 109.5 . . ?
H18G C183 H18I 109.5 . . ?
H18H C183 H18I 109.5 . . ?
C28 C281 H28A 109.5 . . ?
C28 C281 H28B 109.5 . . ?
H28A C281 H28B 109.5 . . ?
C28 C281 H28C 109.5 . . ?
H28A C281 H28C 109.5 . . ?
H28B C281 H28C 109.5 . . ?
C28 C282 H28D 109.5 . . ?
C28 C282 H28E 109.5 . . ?
H28D C282 H28E 109.5 . . ?
C28 C282 H28F 109.5 . . ?
H28D C282 H28F 109.5 . . ?
H28E C282 H28F 109.5 . . ?
C28 C283 H28G 109.5 . . ?
C28 C283 H28H 109.5 . . ?
H28G C283 H28H 109.5 . . ?
C28 C283 H28I 109.5 . . ?
H28G C283 H28I 109.5 . . ?
H28H C283 H28I 109.5 . . ?
C38 C381 H38A 109.5 . . ?
C38 C381 H38B 109.5 . . ?
H38A C381 H38B 109.5 . . ?
C38 C381 H38C 109.5 . . ?
H38A C381 H38C 109.5 . . ?
H38B C381 H38C 109.5 . . ?
C38 C382 H38D 109.5 . . ?
C38 C382 H38E 109.5 . . ?
H38D C382 H38E 109.5 . . ?
C38 C382 H38F 109.5 . . ?
H38D C382 H38F 109.5 . . ?
H38E C382 H38F 109.5 . . ?
C38 C383 H38G 109.5 . . ?
C38 C383 H38H 109.5 . . ?
H38G C383 H38H 109.5 . . ?
C38 C383 H38I 109.5 . . ?
H38G C383 H38I 109.5 . . ?
H38H C383 H38I 109.5 . . ?
C48 C481 H48A 109.5 . . ?
C48 C481 H48B 109.5 . . ?
H48A C481 H48B 109.5 . . ?
C48 C481 H48C 109.5 . . ?
H48A C481 H48C 109.5 . . ?
H48B C481 H48C 109.5 . . ?
C48 C482 H48D 109.5 . . ?
C48 C482 H48E 109.5 . . ?
H48D C482 H48E 109.5 . . ?
C48 C482 H48F 109.5 . . ?
H48D C482 H48F 109.5 . . ?
H48E C482 H48F 109.5 . . ?
C48 C483 H48G 109.5 . . ?
C48 C483 H48H 109.5 . . ?
H48G C483 H48H 109.5 . . ?
C48 C483 H48I 109.5 . . ?
H48G C483 H48I 109.5 . . ?
H48H C483 H48I 109.5 . . ?
C161 P1 C131 109.5(3) . . ?
C161 P1 C151 109.4(3) . . ?
C131 P1 C151 108.4(3) . . ?
C161 P1 C141 107.2(3) . . ?
C131 P1 C141 111.2(3) . . ?
C151 P1 C141 111.1(3) . . ?
C136 C131 C132 118.8(6) . . ?
C136 C131 P1 120.7(5) . . ?
C132 C131 P1 120.5(5) . . ?
C133 C132 C131 119.8(7) . . ?
C133 C132 H132 120.1 . . ?
C131 C132 H132 120.1 . . ?
C134 C133 C132 119.9(8) . . ?
C134 C133 H133 120.0 . . ?
C132 C133 H133 120.0 . . ?
C135 C134 C133 120.7(8) . . ?
C135 C134 H134 119.6 . . ?
C133 C134 H134 119.6 . . ?
C136 C135 C134 119.8(7) . . ?
C136 C135 H135 120.1 . . ?
C134 C135 H135 120.1 . . ?
C135 C136 C131 120.9(7) . . ?
C135 C136 H136 119.5 . . ?
C131 C136 H136 119.5 . . ?
C142 C141 C146 119.8(6) . . ?
C142 C141 P1 121.6(5) . . ?
C146 C141 P1 118.7(5) . . ?
C141 C142 C143 118.7(7) . . ?
C141 C142 H142 120.6 . . ?
C143 C142 H142 120.6 . . ?
C144 C143 C142 121.3(7) . . ?
C144 C143 H143 119.3 . . ?
C142 C143 H143 119.3 . . ?
C143 C144 C145 119.6(6) . . ?
C143 C144 H144 120.2 . . ?
C145 C144 H144 120.2 . . ?
C146 C145 C144 119.5(7) . . ?
C146 C145 H145 120.3 . . ?
C144 C145 H145 120.3 . . ?
C145 C146 C141 121.2(7) . . ?
C145 C146 H146 119.4 . . ?
C141 C146 H146 119.4 . . ?
C156 C151 C152 119.2(6) . . ?
C156 C151 P1 120.2(5) . . ?
C152 C151 P1 120.5(5) . . ?
C153 C152 C151 119.4(7) . . ?
C153 C152 H152 120.3 . . ?
C151 C152 H152 120.3 . . ?
C152 C153 C154 120.5(8) . . ?
C152 C153 H153 119.7 . . ?
C154 C153 H153 119.7 . . ?
C155 C154 C153 120.2(8) . . ?
C155 C154 H154 119.9 . . ?
C153 C154 H154 119.9 . . ?
C154 C155 C156 120.8(7) . . ?
C154 C155 H155 119.6 . . ?
C156 C155 H155 119.6 . . ?
C155 C156 C151 119.9(7) . . ?
C155 C156 H156 120.1 . . ?
C151 C156 H156 120.1 . . ?
C166 C161 C162 118.9(6) . . ?
C166 C161 P1 119.3(5) . . ?
C162 C161 P1 121.7(5) . . ?
C163 C162 C161 120.1(7) . . ?
C163 C162 H162 120.0 . . ?
C161 C162 H162 120.0 . . ?
C164 C163 C162 119.3(8) . . ?
C164 C163 H163 120.3 . . ?
C162 C163 H163 120.3 . . ?
C165 C164 C163 122.4(7) . . ?
C165 C164 H164 118.8 . . ?
C163 C164 H164 118.8 . . ?
C164 C165 C166 119.3(8) . . ?
C164 C165 H165 120.4 . . ?
C166 C165 H165 120.4 . . ?
C165 C166 C161 120.0(7) . . ?
C165 C166 H166 120.0 . . ?
C161 C166 H166 120.0 . . ?
Cl1 C1 Cl2 114.8(5) . . ?
Cl1 C1 H1A 108.6 . . ?
Cl2 C1 H1A 108.6 . . ?
Cl1 C1 H1B 108.6 . . ?
Cl2 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
Cl3 C2 Cl4 108.7(11) . . ?
Cl3 C2 H2A 109.9 . . ?
Cl4 C2 H2A 109.9 . . ?
Cl3 C2 H2B 109.9 . . ?
Cl4 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C202 C201 H20D 109.5 . . ?
C202 C201 H20E 109.5 . . ?
H20D C201 H20E 109.5 . . ?
C202 C201 H20F 109.5 . . ?
H20D C201 H20F 109.5 . . ?
H20E C201 H20F 109.5 . . ?
C203 C202 C201 109.2(13) . . ?
C203 C202 H20G 109.9 . . ?
C201 C202 H20G 109.9 . . ?
C203 C202 H20H 109.8 . . ?
C201 C202 H20H 109.8 . . ?
H20G C202 H20H 108.3 . . ?
C204 C203 C202 112.6(14) . . ?
C204 C203 H20I 109.1 . . ?
C202 C203 H20I 109.1 . . ?
C204 C203 H20J 109.1 . . ?
C202 C203 H20J 109.1 . . ?
H20I C203 H20J 107.8 . . ?
C203 C204 C205 111.3(13) . . ?
C203 C204 H20K 109.4 . . ?
C205 C204 H20K 109.4 . . ?
C203 C204 H20L 109.4 . . ?
C205 C204 H20L 109.4 . . ?
H20K C204 H20L 108.0 . . ?
C204 C205 H20M 109.5 . . ?
C204 C205 H20N 109.5 . . ?
H20M C205 H20N 109.5 . . ?
C204 C205 H20O 109.5 . . ?
H20M C205 H20O 109.5 . . ?
H20N C205 H20O 109.5 . . ?
C207 C206 H20P 109.5 . . ?
C207 C206 H20Q 109.5 . . ?
H20P C206 H20Q 109.5 . . ?
C207 C206 H20R 109.5 . . ?
H20P C206 H20R 109.5 . . ?
H20Q C206 H20R 109.5 . . ?
C208 C207 C206 111.8(13) . . ?
C208 C207 H20S 109.3 . . ?
C206 C207 H20S 109.3 . . ?
C208 C207 H20T 109.2 . . ?
C206 C207 H20T 109.3 . . ?
H20S C207 H20T 107.9 . . ?
C209 C208 C207 116.0(13) . . ?
C209 C208 H20U 108.3 . . ?
C207 C208 H20U 108.3 . . ?
C209 C208 H20V 108.3 . . ?
C207 C208 H20V 108.3 . . ?
H20U C208 H20V 107.4 . . ?
C208 C209 C210 112.0(13) . . ?
C208 C209 H20W 109.2 . . ?
C210 C209 H20W 109.2 . . ?
C208 C209 H20X 109.2 . . ?
C210 C209 H20X 109.2 . . ?
H20W C209 H20X 107.9 . . ?
C209 C210 H21A 109.5 . . ?
C209 C210 H21B 109.5 . . ?
H21A C210 H21B 109.5 . . ?
C209 C210 H21C 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 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
O3 Al1 O1 C11 176.3(6) . . . . ?
O4 Al1 O1 C11 53.2(7) . . . . ?
O2 Al1 O1 C11 -62.8(7) . . . . ?
O3 Al1 O2 C21 76.2(8) . . . . ?
O4 Al1 O2 C21 -155.4(7) . . . . ?
O1 Al1 O2 C21 -39.9(8) . . . . ?
O4 Al1 O3 C31 -55.4(9) . . . . ?
O2 Al1 O3 C31 65.4(9) . . . . ?
O1 Al1 O3 C31 -168.2(8) . . . . ?
O3 Al1 O4 C41 42.7(11) . . . . ?
O2 Al1 O4 C41 -80.9(11) . . . . ?
O1 Al1 O4 C41 154.0(11) . . . . ?
Al1 O1 C11 C12 57.1(9) . . . . ?
Al1 O1 C11 C16 -123.6(6) . . . . ?
O1 C11 C12 C13 176.6(5) . . . . ?
C16 C11 C12 C13 -2.7(9) . . . . ?
O1 C11 C12 C17 -4.3(9) . . . . ?
C16 C11 C12 C17 176.4(5) . . . . ?
C11 C12 C13 C14 2.0(10) . . . . ?
C17 C12 C13 C14 -177.1(6) . . . . ?
C12 C13 C14 C15 -0.5(10) . . . . ?
C12 C13 C14 C18 -174.8(7) . . . . ?
C13 C14 C15 C16 -0.4(10) . . . . ?
C18 C14 C15 C16 173.9(7) . . . . ?
C14 C15 C16 C11 -0.3(9) . . . . ?
C14 C15 C16 C19 -174.0(6) . . . . ?
O1 C11 C16 C15 -177.4(5) . . . . ?
C12 C11 C16 C15 1.8(8) . . . . ?
O1 C11 C16 C19 -4.0(9) . . . . ?
C12 C11 C16 C19 175.2(5) . . . . ?
C13 C12 C17 C27 -120.4(6) . . . . ?
C11 C12 C17 C27 60.6(8) . . . . ?
C15 C14 C18 C183 21.5(12) . . . . ?
C13 C14 C18 C183 -164.6(9) . . . . ?
C15 C14 C18 C182 149.3(8) . . . . ?
C13 C14 C18 C182 -36.8(11) . . . . ?
C15 C14 C18 C181 -91.8(10) . . . . ?
C13 C14 C18 C181 82.2(9) . . . . ?
C15 C16 C19 C61 89.9(6) . . . . ?
C11 C16 C19 C61 -83.3(7) . . . . ?
C15 C16 C19 C51 -29.3(7) . . . . ?
C11 C16 C19 C51 157.6(6) . . . . ?
C15 C16 C19 C20 -149.1(5) . . . . ?
C11 C16 C19 C20 37.7(8) . . . . ?
Al1 O2 C21 C22 24.7(11) . . . . ?
Al1 O2 C21 C26 -156.5(6) . . . . ?
O2 C21 C22 C23 -175.3(5) . . . . ?
C26 C21 C22 C23 5.9(8) . . . . ?
O2 C21 C22 C27 7.5(8) . . . . ?
C26 C21 C22 C27 -171.3(5) . . . . ?
C21 C22 C23 C24 1.7(9) . . . . ?
C27 C22 C23 C24 178.8(5) . . . . ?
C22 C23 C24 C25 -5.9(9) . . . . ?
C22 C23 C24 C28 177.7(6) . . . . ?
C23 C24 C25 C26 3.0(9) . . . . ?
C28 C24 C25 C26 179.2(6) . . . . ?
C24 C25 C26 C21 4.1(9) . . . . ?
C24 C25 C26 C29 -177.1(5) . . . . ?
O2 C21 C26 C25 172.7(5) . . . . ?
C22 C21 C26 C25 -8.5(8) . . . . ?
O2 C21 C26 C29 -6.0(8) . . . . ?
C22 C21 C26 C29 172.7(5) . . . . ?
C23 C22 C27 C17 -113.3(6) . . . . ?
C21 C22 C27 C17 63.8(7) . . . . ?
C12 C17 C27 C22 -159.0(5) . . . . ?
C25 C24 C28 C282 10.8(9) . . . . ?
C23 C24 C28 C282 -173.1(6) . . . . ?
C25 C24 C28 C281 -110.9(7) . . . . ?
C23 C24 C28 C281 65.2(8) . . . . ?
C25 C24 C28 C283 130.2(7) . . . . ?
C23 C24 C28 C283 -53.7(8) . . . . ?
C25 C26 C29 C71 23.8(7) . . . . ?
C21 C26 C29 C71 -157.4(5) . . . . ?
C25 C26 C29 C81 -98.8(6) . . . . ?
C21 C26 C29 C81 79.9(6) . . . . ?
C25 C26 C29 C30 140.4(5) . . . . ?
C21 C26 C29 C30 -40.9(7) . . . . ?
Al1 O3 C31 C32 22.6(11) . . . . ?
Al1 O3 C31 C36 -157.9(6) . . . . ?
O3 C31 C32 C33 179.9(5) . . . . ?
C36 C31 C32 C33 0.4(8) . . . . ?
O3 C31 C32 C37 0.6(8) . . . . ?
C36 C31 C32 C37 -178.9(5) . . . . ?
C31 C32 C33 C34 2.3(8) . . . . ?
C37 C32 C33 C34 -178.4(5) . . . . ?
C32 C33 C34 C35 -1.6(8) . . . . ?
C32 C33 C34 C38 179.5(5) . . . . ?
C33 C34 C35 C36 -1.8(9) . . . . ?
C38 C34 C35 C36 177.0(5) . . . . ?
C34 C35 C36 C31 4.4(8) . . . . ?
C34 C35 C36 C39 -175.6(5) . . . . ?
O3 C31 C36 C35 177.0(5) . . . . ?
C32 C31 C36 C35 -3.5(8) . . . . ?
O3 C31 C36 C39 -3.0(8) . . . . ?
C32 C31 C36 C39 176.5(5) . . . . ?
C33 C32 C37 C47 -105.3(6) . . . . ?
C31 C32 C37 C47 73.9(7) . . . . ?
C35 C34 C38 C382 6.6(8) . . . . ?
C33 C34 C38 C382 -174.6(6) . . . . ?
C35 C34 C38 C381 -114.0(6) . . . . ?
C33 C34 C38 C381 64.8(7) . . . . ?
C35 C34 C38 C383 127.6(6) . . . . ?
C33 C34 C38 C383 -53.7(7) . . . . ?
C35 C36 C39 C91 8.3(7) . . . . ?
C31 C36 C39 C91 -171.7(5) . . . . ?
C35 C36 C39 C101 -111.4(6) . . . . ?
C31 C36 C39 C101 68.6(6) . . . . ?
C35 C36 C39 C40 127.1(6) . . . . ?
C31 C36 C39 C40 -52.9(7) . . . . ?
Al1 O4 C41 C46 144.1(9) . . . . ?
Al1 O4 C41 C42 -38.9(13) . . . . ?
O4 C41 C42 C43 -179.0(5) . . . . ?
C46 C41 C42 C43 -1.9(8) . . . . ?
O4 C41 C42 C47 2.2(8) . . . . ?
C46 C41 C42 C47 179.3(5) . . . . ?
C41 C42 C43 C44 2.3(9) . . . . ?
C47 C42 C43 C44 -178.9(6) . . . . ?
C42 C43 C44 C45 -1.1(9) . . . . ?
C42 C43 C44 C48 178.9(7) . . . . ?
C43 C44 C45 C46 -0.5(10) . . . . ?
C48 C44 C45 C46 179.6(7) . . . . ?
C44 C45 C46 C41 0.8(9) . . . . ?
C44 C45 C46 C49 177.5(6) . . . . ?
O4 C41 C46 C45 177.4(5) . . . . ?
C42 C41 C46 C45 0.4(8) . . . . ?
O4 C41 C46 C49 1.0(9) . . . . ?
C42 C41 C46 C49 -176.0(5) . . . . ?
C43 C42 C47 C37 -103.4(7) . . . . ?
C41 C42 C47 C37 75.5(7) . . . . ?
C32 C37 C47 C42 -164.1(5) . . . . ?
C45 C44 C48 C481 157.7(10) . . . . ?
C43 C44 C48 C481 -22.2(13) . . . . ?
C45 C44 C48 C483 -79.8(12) . . . . ?
C43 C44 C48 C483 100.3(12) . . . . ?
C45 C44 C48 C482 35.0(13) . . . . ?
C43 C44 C48 C482 -144.9(10) . . . . ?
C45 C46 C49 C50 171.8(5) . . . . ?
C41 C46 C49 C50 -11.8(8) . . . . ?
C45 C46 C49 C111 54.7(7) . . . . ?
C41 C46 C49 C111 -128.9(6) . . . . ?
C45 C46 C49 C121 -67.0(7) . . . . ?
C41 C46 C49 C121 109.4(6) . . . . ?
C61 C19 C51 C52 151.8(6) . . . . ?
C16 C19 C51 C52 -87.9(7) . . . . ?
C20 C19 C51 C52 35.2(7) . . . . ?
C61 C19 C51 C56 -30.5(8) . . . . ?
C16 C19 C51 C56 89.9(7) . . . . ?
C20 C19 C51 C56 -147.1(6) . . . . ?
C56 C51 C52 C53 1.1(9) . . . . ?
C19 C51 C52 C53 178.9(6) . . . . ?
C51 C52 C53 C54 -0.9(11) . . . . ?
C52 C53 C54 C55 -0.5(11) . . . . ?
C53 C54 C55 C56 1.7(11) . . . . ?
C54 C55 C56 C51 -1.5(11) . . . . ?
C52 C51 C56 C55 0.1(9) . . . . ?
C19 C51 C56 C55 -177.7(6) . . . . ?
C16 C19 C61 C66 -5.2(8) . . . . ?
C51 C19 C61 C66 114.1(6) . . . . ?
C20 C19 C61 C66 -129.2(6) . . . . ?
C16 C19 C61 C62 177.8(5) . . . . ?
C51 C19 C61 C62 -62.9(7) . . . . ?
C20 C19 C61 C62 53.7(7) . . . . ?
C66 C61 C62 C63 -0.6(9) . . . . ?
C19 C61 C62 C63 176.7(6) . . . . ?
C61 C62 C63 C64 0.4(10) . . . . ?
C62 C63 C64 C65 0.6(12) . . . . ?
C63 C64 C65 C66 -1.4(12) . . . . ?
C62 C61 C66 C65 -0.2(10) . . . . ?
C19 C61 C66 C65 -177.4(6) . . . . ?
C64 C65 C66 C61 1.2(11) . . . . ?
C26 C29 C71 C72 67.0(7) . . . . ?
C81 C29 C71 C72 -169.3(6) . . . . ?
C30 C29 C71 C72 -52.9(8) . . . . ?
C26 C29 C71 C76 -113.4(7) . . . . ?
C81 C29 C71 C76 10.2(9) . . . . ?
C30 C29 C71 C76 126.6(6) . . . . ?
C76 C71 C72 C73 -1.4(11) . . . . ?
C29 C71 C72 C73 178.2(7) . . . . ?
C71 C72 C73 C74 -1.2(13) . . . . ?
C72 C73 C74 C75 3.2(13) . . . . ?
C73 C74 C75 C76 -2.6(13) . . . . ?
C74 C75 C76 C71 -0.1(12) . . . . ?
C72 C71 C76 C75 2.0(10) . . . . ?
C29 C71 C76 C75 -177.5(7) . . . . ?
C26 C29 C81 C86 0.5(8) . . . . ?
C71 C29 C81 C86 -121.5(6) . . . . ?
C30 C29 C81 C86 123.3(6) . . . . ?
C26 C29 C81 C82 -176.6(5) . . . . ?
C71 C29 C81 C82 61.4(7) . . . . ?
C30 C29 C81 C82 -53.7(7) . . . . ?
C86 C81 C82 C83 2.2(10) . . . . ?
C29 C81 C82 C83 179.3(6) . . . . ?
C81 C82 C83 C84 -1.8(11) . . . . ?
C82 C83 C84 C85 1.0(11) . . . . ?
C83 C84 C85 C86 -0.7(11) . . . . ?
C82 C81 C86 C85 -1.8(9) . . . . ?
C29 C81 C86 C85 -178.9(6) . . . . ?
C84 C85 C86 C81 1.1(10) . . . . ?
C36 C39 C91 C92 72.0(6) . . . . ?
C101 C39 C91 C92 -166.3(5) . . . . ?
C40 C39 C91 C92 -47.7(7) . . . . ?
C36 C39 C91 C96 -103.2(6) . . . . ?
C101 C39 C91 C96 18.6(7) . . . . ?
C40 C39 C91 C96 137.2(6) . . . . ?
C96 C91 C92 C93 2.1(9) . . . . ?
C39 C91 C92 C93 -173.3(6) . . . . ?
C91 C92 C93 C94 -1.9(10) . . . . ?
C92 C93 C94 C95 -0.2(11) . . . . ?
C93 C94 C95 C96 2.0(11) . . . . ?
C94 C95 C96 C91 -1.8(10) . . . . ?
C92 C91 C96 C95 -0.3(9) . . . . ?
C39 C91 C96 C95 174.9(6) . . . . ?
C36 C39 C101 C102 22.0(8) . . . . ?
C91 C39 C101 C102 -98.0(7) . . . . ?
C40 C39 C101 C102 143.9(6) . . . . ?
C36 C39 C101 C106 -164.6(6) . . . . ?
C91 C39 C101 C106 75.3(7) . . . . ?
C40 C39 C101 C106 -42.7(8) . . . . ?
C106 C101 C102 C103 -1.7(10) . . . . ?
C39 C101 C102 C103 171.9(6) . . . . ?
C101 C102 C103 C104 -0.3(13) . . . . ?
C102 C103 C104 C105 2.0(14) . . . . ?
C103 C104 C105 C106 -1.6(15) . . . . ?
C104 C105 C106 C101 -0.3(14) . . . . ?
C102 C101 C106 C105 2.0(11) . . . . ?
C39 C101 C106 C105 -171.7(7) . . . . ?
C50 C49 C111 C112 -95.6(7) . . . . ?
C46 C49 C111 C112 28.7(8) . . . . ?
C121 C49 C111 C112 147.5(7) . . . . ?
C50 C49 C111 C116 74.9(7) . . . . ?
C46 C49 C111 C116 -160.7(6) . . . . ?
C121 C49 C111 C116 -41.9(8) . . . . ?
C116 C111 C112 C113 0.7(12) . . . . ?
C49 C111 C112 C113 171.5(8) . . . . ?
C111 C112 C113 C114 0.4(15) . . . . ?
C112 C113 C114 C115 -0.1(17) . . . . ?
C113 C114 C115 C116 -1.2(17) . . . . ?
C112 C111 C116 C115 -2.0(11) . . . . ?
C49 C111 C116 C115 -172.8(7) . . . . ?
C114 C115 C116 C111 2.3(14) . . . . ?
C50 C49 C121 C126 37.7(8) . . . . ?
C111 C49 C121 C126 150.6(6) . . . . ?
C46 C49 C121 C126 -87.2(7) . . . . ?
C50 C49 C121 C122 -144.4(6) . . . . ?
C111 C49 C121 C122 -31.5(9) . . . . ?
C46 C49 C121 C122 90.7(7) . . . . ?
C126 C121 C122 C123 -0.4(10) . . . . ?
C49 C121 C122 C123 -178.4(6) . . . . ?
C121 C122 C123 C124 -0.4(11) . . . . ?
C122 C123 C124 C125 0.3(12) . . . . ?
C123 C124 C125 C126 0.6(12) . . . . ?
C122 C121 C126 C125 1.4(10) . . . . ?
C49 C121 C126 C125 179.4(6) . . . . ?
C124 C125 C126 C121 -1.5(11) . . . . ?
C161 P1 C131 C136 178.6(5) . . . . ?
C151 P1 C131 C136 59.4(6) . . . . ?
C141 P1 C131 C136 -63.1(6) . . . . ?
C161 P1 C131 C132 0.1(6) . . . . ?
C151 P1 C131 C132 -119.2(5) . . . . ?
C141 P1 C131 C132 118.4(5) . . . . ?
C136 C131 C132 C133 1.9(10) . . . . ?
P1 C131 C132 C133 -179.6(6) . . . . ?
C131 C132 C133 C134 -1.6(11) . . . . ?
C132 C133 C134 C135 1.1(13) . . . . ?
C133 C134 C135 C136 -1.0(12) . . . . ?
C134 C135 C136 C131 1.3(11) . . . . ?
C132 C131 C136 C135 -1.8(10) . . . . ?
P1 C131 C136 C135 179.7(5) . . . . ?
C161 P1 C141 C142 135.0(6) . . . . ?
C131 P1 C141 C142 15.3(7) . . . . ?
C151 P1 C141 C142 -105.5(6) . . . . ?
C161 P1 C141 C146 -44.5(6) . . . . ?
C131 P1 C141 C146 -164.1(5) . . . . ?
C151 P1 C141 C146 75.0(6) . . . . ?
C146 C141 C142 C143 -1.5(10) . . . . ?
P1 C141 C142 C143 179.0(5) . . . . ?
C141 C142 C143 C144 1.0(11) . . . . ?
C142 C143 C144 C145 -0.8(11) . . . . ?
C143 C144 C145 C146 1.0(11) . . . . ?
C144 C145 C146 C141 -1.6(11) . . . . ?
C142 C141 C146 C145 1.8(10) . . . . ?
P1 C141 C146 C145 -178.7(5) . . . . ?
C161 P1 C151 C156 -98.3(5) . . . . ?
C131 P1 C151 C156 21.1(6) . . . . ?
C141 P1 C151 C156 143.5(5) . . . . ?
C161 P1 C151 C152 78.1(6) . . . . ?
C131 P1 C151 C152 -162.5(5) . . . . ?
C141 P1 C151 C152 -40.1(6) . . . . ?
C156 C151 C152 C153 0.8(10) . . . . ?
P1 C151 C152 C153 -175.6(6) . . . . ?
C151 C152 C153 C154 -0.7(12) . . . . ?
C152 C153 C154 C155 0.0(12) . . . . ?
C153 C154 C155 C156 0.6(12) . . . . ?
C154 C155 C156 C151 -0.5(11) . . . . ?
C152 C151 C156 C155 -0.2(10) . . . . ?
P1 C151 C156 C155 176.2(5) . . . . ?
C131 P1 C161 C166 74.4(6) . . . . ?
C151 P1 C161 C166 -167.0(5) . . . . ?
C141 P1 C161 C166 -46.4(6) . . . . ?
C131 P1 C161 C162 -101.6(6) . . . . ?
C151 P1 C161 C162 17.1(6) . . . . ?
C141 P1 C161 C162 137.7(5) . . . . ?
C166 C161 C162 C163 -0.7(10) . . . . ?
P1 C161 C162 C163 175.2(6) . . . . ?
C161 C162 C163 C164 0.5(12) . . . . ?
C162 C163 C164 C165 -0.1(13) . . . . ?
C163 C164 C165 C166 -0.1(12) . . . . ?
C164 C165 C166 C161 -0.2(11) . . . . ?
C162 C161 C166 C165 0.6(10) . . . . ?
P1 C161 C166 C165 -175.5(5) . . . . ?
C201 C202 C203 C204 157(5) . . . . ?
C202 C203 C204 C205 -146(5) . . . . ?
C206 C207 C208 C209 -176(3) . . . . ?
C207 C208 C209 C210 172(3) . . . . ?

_refine_diff_density_max         0.920
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.103

_shelxl_version_number           2013-4



# start Validation Reply Form
_vrf_THETM01_tis38               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: We also would like to have a better resolution, but this is the
best we could get. To compensate for the lack of data we introduced
additional information by the use rigid bond restraints. Anyhow, the data
to parameter ratio is with 12.9 still good.
;
_vrf_PLAT602_tis38               
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure ! Info
RESPONSE: Yes, there is solvent in the crystal lattice. Partially we were
able to identify and to model it, but residual electron densities in these
voids show that there is some more solvent present. However, this solvent
is severly disordered and it was not possible to refine a reasonable
structure model for it. So this is a shortcoming of the sructure, but it
does not affect the findings about the constitution or the configuration
and conformation of the cation and the anion. So the results are still
valuable.
;
# end Validation Reply Form

#======================================================================


_database_code_depnum_ccdc_archive 'CCDC 999523'
