# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_P21n_b
_database_code_depnum_ccdc_archive 'CCDC 1846095'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;
_audit_creation_date             2018-05-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)

;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Al C16 F36 O4, Ga, C12 H18'
_chemical_formula_sum            'C28 H18 Al F36 Ga O4'
_chemical_formula_weight         1199.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
F F 0.0171 0.0103 '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'
Ga Ga 0.2307 1.6083 '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'

# start Validation Reply Form
_vrf_PLAT307_P21n_b              
;
PROBLEM: Isolated Metal Atom found in Structure (Unusual)        Ga1 Check 
RESPONSE: The metal atom in this structure is indeed almost isolated.
 Only contacts to HMB ligand.
;
# end Validation Reply Form

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

_cell_length_a                   10.5553(3)
_cell_length_b                   14.7194(5)
_cell_length_c                   25.9642(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.032(2)
_cell_angle_gamma                90
_cell_volume                     3972.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.49
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.921
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0929 before and 0.0361 after correction. The Ratio of minimum to maximum transmission is 0.9022. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            88397
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.592
_diffrn_reflns_theta_min         1.593
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11687
_reflns_number_total             14357
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL-1997 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         14357
_refine_ls_number_restraints     4412
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0310
_refine_ls_restrained_S_all      0.908
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0404P)²+1.5080P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0807
_refine_ls_wR_factor_ref         0.0854
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1_5-C2_5 \\sim C1_5-C3_5 \\sim C1_5-C4_5
 C1_4-C2_4 \\sim C1_4-C3_4 \\sim C1_4-C4_4
 C1_3-C2_3 \\sim C1_3-C3_3 \\sim C1_3-C4_3
 C1_2-C2_2 \\sim C1_2-C3_2 \\sim C1_2-C4_2
 C1_1-C2_1 \\sim C1_1-C3_1 \\sim C1_1-C4_1
 with sigma of 0.02
 F1_5-C2_5 \\sim F2_5-C2_5 \\sim F3_5-C2_5 \\sim F4_5-C3_5 \\sim F5_5-C3_5
\\sim F6_5-C3_5 \\sim F7_5-
 C4_5 \\sim F8_5-C4_5 \\sim F9_5-C4_5
 F1_4-C2_4 \\sim F2_4-C2_4 \\sim F3_4-C2_4 \\sim F4_4-C3_4 \\sim F5_4-C3_4
\\sim F6_4-C3_4 \\sim F7_4-
 C4_4 \\sim F8_4-C4_4 \\sim F9_4-C4_4
 F1_3-C2_3 \\sim F2_3-C2_3 \\sim F3_3-C2_3 \\sim F4_3-C3_3 \\sim F5_3-C3_3
\\sim F6_3-C3_3 \\sim F7_3-
 C4_3 \\sim F8_3-C4_3 \\sim F9_3-C4_3
 F1_2-C2_2 \\sim F2_2-C2_2 \\sim F3_2-C2_2 \\sim F4_2-C3_2 \\sim F5_2-C3_2
\\sim F6_2-C3_2 \\sim F7_2-
 C4_2 \\sim F8_2-C4_2 \\sim F9_2-C4_2
 F1_1-C2_1 \\sim F2_1-C2_1 \\sim F3_1-C2_1 \\sim F4_1-C3_1 \\sim F5_1-C3_1
\\sim F6_1-C3_1 \\sim F7_1-
 C4_1 \\sim F8_1-C4_1 \\sim F9_1-C4_1
 with sigma of 0.02
 C2_5-C3_5 \\sim C3_5-C4_5 \\sim C2_5-C4_5
 C2_4-C3_4 \\sim C3_4-C4_4 \\sim C2_4-C4_4
 C2_3-C3_3 \\sim C3_3-C4_3 \\sim C2_3-C4_3
 C2_2-C3_2 \\sim C3_2-C4_2 \\sim C2_2-C4_2
 C2_1-C3_1 \\sim C3_1-C4_1 \\sim C2_1-C4_1
 with sigma of 0.04
 O1_5-C2_5 \\sim O1_5-C3_5 \\sim O1_5-C4_5
 O1_4-C2_4 \\sim O1_4-C3_4 \\sim O1_4-C4_4
 O1_3-C2_3 \\sim O1_3-C3_3 \\sim O1_3-C4_3
 O1_2-C2_2 \\sim O1_2-C3_2 \\sim O1_2-C4_2
 O1_1-C2_1 \\sim O1_1-C3_1 \\sim O1_1-C4_1
 with sigma of 0.04
 F1_5-F2_5 \\sim F2_5-F3_5 \\sim F3_5-F1_5 \\sim F4_5-F5_5 \\sim F5_5-F6_5
\\sim F6_5-F4_5 \\sim F7_5-
 F8_5 \\sim F8_5-F9_5 \\sim F9_5-F7_5
 F1_4-F2_4 \\sim F2_4-F3_4 \\sim F3_4-F1_4 \\sim F4_4-F5_4 \\sim F5_4-F6_4
\\sim F6_4-F4_4 \\sim F7_4-
 F8_4 \\sim F8_4-F9_4 \\sim F9_4-F7_4
 F1_3-F2_3 \\sim F2_3-F3_3 \\sim F3_3-F1_3 \\sim F4_3-F5_3 \\sim F5_3-F6_3
\\sim F6_3-F4_3 \\sim F7_3-
 F8_3 \\sim F8_3-F9_3 \\sim F9_3-F7_3
 F1_2-F2_2 \\sim F2_2-F3_2 \\sim F3_2-F1_2 \\sim F4_2-F5_2 \\sim F5_2-F6_2
\\sim F6_2-F4_2 \\sim F7_2-
 F8_2 \\sim F8_2-F9_2 \\sim F9_2-F7_2
 F1_1-F2_1 \\sim F2_1-F3_1 \\sim F3_1-F1_1 \\sim F4_1-F5_1 \\sim F5_1-F6_1
\\sim F6_1-F4_1 \\sim F7_1-
 F8_1 \\sim F8_1-F9_1 \\sim F9_1-F7_1
 with sigma of 0.04
 O1_5-C1_5
 O1_4-C1_4
 O1_3-C1_3
 O1_2-C1_2
 O1_1-C1_1
 with sigma of 0.02
 F1_5-C1_5 \\sim F2_5-C1_5 \\sim F3_5-C1_5 \\sim F4_5-C1_5 \\sim F5_5-C1_5
\\sim F6_5-C1_5 \\sim F7_5-
 C1_5 \\sim F8_5-C1_5 \\sim F9_5-C1_5
 F1_4-C1_4 \\sim F2_4-C1_4 \\sim F3_4-C1_4 \\sim F4_4-C1_4 \\sim F5_4-C1_4
\\sim F6_4-C1_4 \\sim F7_4-
 C1_4 \\sim F8_4-C1_4 \\sim F9_4-C1_4
 F1_3-C1_3 \\sim F2_3-C1_3 \\sim F3_3-C1_3 \\sim F4_3-C1_3 \\sim F5_3-C1_3
\\sim F6_3-C1_3 \\sim F7_3-
 C1_3 \\sim F8_3-C1_3 \\sim F9_3-C1_3
 F1_2-C1_2 \\sim F2_2-C1_2 \\sim F3_2-C1_2 \\sim F4_2-C1_2 \\sim F5_2-C1_2
\\sim F6_2-C1_2 \\sim F7_2-
 C1_2 \\sim F8_2-C1_2 \\sim F9_2-C1_2
 F1_1-C1_1 \\sim F2_1-C1_1 \\sim F3_1-C1_1 \\sim F4_1-C1_1 \\sim F5_1-C1_1
\\sim F6_1-C1_1 \\sim F7_1-
 C1_1 \\sim F8_1-C1_1 \\sim F9_1-C1_1
 with sigma of 0.1
 Al1-O1_1 \\sim Al1-O1_2 \\sim Al1-O1_3 \\sim Al1-O1_4 \\sim Al1-O1_5
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 O1_5, C1_5, C2_5, F1_5, F2_5, F3_5, C3_5, F4_5, F5_5, F6_5, C4_5, F7_5, F8_5,
 F9_5
 O1_4, C1_4, C2_4, F1_4, F2_4, F3_4, C3_4, F4_4, F5_4, F6_4, C4_4, F7_4, F8_4,
 F9_4
 O1_3, C1_3, C2_3, F1_3, F2_3, F3_3, C3_3, F4_3, F5_3, F6_3, C4_3, F7_3, F8_3,
 F9_3
 O1_2, C1_2, C2_2, F1_2, F2_2, F3_2, C3_2, F4_2, F5_2, F6_2, C4_2, F7_2, F8_2,
 F9_2
 O1_1, C1_1, C2_1, F1_1, F2_1, F3_1, C3_1, F4_1, F5_1, F6_1, C4_1, F7_1, F8_1,
 F9_1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{O1_4, C1_4, C2_4, F1_4, F2_4, F3_4, C3_4, F4_4, F5_4, F6_4, C4_4, F7_4, F8_4,
F9_4}
{O1_3, C1_3, C2_3, F1_3, F2_3, F3_3, C3_3, F4_3, F5_3, F6_3, C4_3, F7_3, F8_3,
F9_3}
{O1_2, C1_2, C2_2, F1_2, F2_2, F3_2, C3_2, F4_2, F5_2, F6_2, C4_2, F7_2, F8_2,
F9_2}
{O1_1, C1_1, C2_1, F1_1, F2_1, F3_1, C3_1, F4_1, F5_1, F6_1, C4_1, F7_1, F8_1,
F9_1}
as
{O1_5, C1_5, C2_5, F1_5, F2_5, F3_5, C3_5, F4_5, F5_5, F6_5, C4_5, F7_5, F8_5,
F9_5} sigma for 1-2: 0.02 1-3: 0.04
6. Others
 Sof(O1)=Sof(C1)=Sof(C2)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(C3)=Sof(F4)=Sof(F5)=
 Sof(F6)=Sof(C4)=Sof(F7)=Sof(F8)=Sof(F9)=1-FVAR(1)
 Sof(O1)=Sof(C1)=Sof(C2)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(C3)=Sof(F4)=Sof(F5)=
 Sof(F6)=Sof(C4)=Sof(F7)=Sof(F8)=Sof(F9)=FVAR(1)
7.a Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga1 Ga 0.83994(2) 0.25956(2) 0.64833(2) 0.02857(4) Uani 1 1 d . U . . .
Al1 Al 0.33565(3) 0.25720(2) 0.37768(2) 0.01188(6) Uani 1 1 d D U . . .
C1 C 1.00707(10) 0.15241(8) 0.61333(5) 0.0185(2) Uani 1 1 d . U . . .
C2 C 1.08357(10) 0.21828(9) 0.64369(4) 0.0186(2) Uani 1 1 d . U . . .
C3 C 1.06995(11) 0.31112(8) 0.63050(4) 0.0191(2) Uani 1 1 d . U . . .
C4 C 0.98268(11) 0.33751(8) 0.58528(5) 0.0196(2) Uani 1 1 d . U . . .
C5 C 0.90842(10) 0.27133(9) 0.55420(5) 0.0208(2) Uani 1 1 d . U . . .
C6 C 0.92228(10) 0.17876(9) 0.56754(5) 0.0202(2) Uani 1 1 d . U . . .
C7 C 1.01985(13) 0.05390(9) 0.62882(6) 0.0308(3) Uani 1 1 d . U . . .
H7A H 0.940894 0.021462 0.613881 0.046 Uiso 1 1 calc GR . . . .
H7B H 1.033995 0.048932 0.667030 0.046 Uiso 1 1 calc GR . . . .
H7C H 1.092992 0.027145 0.615632 0.046 Uiso 1 1 calc GR . . . .
C8 C 1.18685(13) 0.19009(12) 0.68868(5) 0.0335(3) Uani 1 1 d . U . . .
H8A H 1.193989 0.123707 0.689516 0.050 Uiso 1 1 calc GR . . . .
H8B H 1.164256 0.211673 0.721622 0.050 Uiso 1 1 calc GR . . . .
H8C H 1.269325 0.216609 0.684096 0.050 Uiso 1 1 calc GR . . . .
C9 C 1.15109(14) 0.38119(10) 0.66344(5) 0.0300(3) Uani 1 1 d . U . . .
H9A H 1.227726 0.394365 0.648191 0.045 Uiso 1 1 calc GR . . . .
H9B H 1.177299 0.357759 0.699034 0.045 Uiso 1 1 calc GR . . . .
H9C H 1.100967 0.436992 0.664514 0.045 Uiso 1 1 calc GR . . . .
C10 C 0.97231(14) 0.43554(9) 0.56774(6) 0.0296(3) Uani 1 1 d . U . . .
H10A H 0.970323 0.438573 0.529905 0.044 Uiso 1 1 calc GR . . . .
H10B H 1.046721 0.469568 0.585862 0.044 Uiso 1 1 calc GR . . . .
H10C H 0.893146 0.462050 0.576086 0.044 Uiso 1 1 calc GR . . . .
C11 C 0.81695(13) 0.30062(12) 0.50575(5) 0.0326(3) Uani 1 1 d . U . . .
H11A H 0.864574 0.308619 0.476863 0.049 Uiso 1 1 calc GR . . . .
H11B H 0.776296 0.358214 0.512560 0.049 Uiso 1 1 calc GR . . . .
H11C H 0.750582 0.254062 0.496360 0.049 Uiso 1 1 calc GR . . . .
C12 C 0.85239(14) 0.10707(11) 0.53166(6) 0.0330(3) Uani 1 1 d . U . . .
H12A H 0.847963 0.125952 0.495199 0.050 Uiso 1 1 calc GR . . . .
H12B H 0.765071 0.099491 0.539057 0.050 Uiso 1 1 calc GR . . . .
H12C H 0.898834 0.049301 0.537481 0.050 Uiso 1 1 calc GR . . . .
O1_5 O 0.1707(12) 0.245(2) 0.3632(9) 0.016(3) Uani 0.195(2) 1 d D U P A 2
C1_5 C 0.0664(11) 0.2590(7) 0.3259(4) 0.017(2) Uani 0.195(2) 1 d D U P A 2
C2_5 C 0.0681(6) 0.1969(5) 0.2779(2) 0.0283(14) Uani 0.195(2) 1 d D U P A 2
F1_5 F 0.1835(9) 0.1986(7) 0.2646(4) 0.0264(16) Uani 0.195(2) 1 d D U P A 2
F2_5 F -0.0175(5) 0.2227(5) 0.23616(19) 0.0429(15) Uani 0.195(2) 1 d D U P A 2
F3_5 F 0.0377(16) 0.1117(8) 0.2857(7) 0.035(2) Uani 0.195(2) 1 d D U P A 2
C3_5 C -0.0547(5) 0.2372(4) 0.3506(2) 0.0251(12) Uani 0.195(2) 1 d D U P A 2
F4_5 F -0.0780(8) 0.3025(5) 0.3824(3) 0.0356(15) Uani 0.195(2) 1 d D U P A 2
F5_5 F -0.0364(11) 0.1624(7) 0.3794(3) 0.0345(18) Uani 0.195(2) 1 d D U P A 2
F6_5 F -0.1586(4) 0.2267(4) 0.3141(2) 0.0329(11) Uani 0.195(2) 1 d D U P A 2
C4_5 C 0.0583(6) 0.3603(4) 0.3082(3) 0.0274(13) Uani 0.195(2) 1 d D U P A 2
F7_5 F 0.093(2) 0.4172(10) 0.3483(6) 0.027(2) Uani 0.195(2) 1 d D U P A 2
F8_5 F -0.0621(9) 0.3804(14) 0.2872(6) 0.046(3) Uani 0.195(2) 1 d D U P A 2
F9_5 F 0.1344(8) 0.3771(6) 0.2735(3) 0.0357(17) Uani 0.195(2) 1 d D U P A 2
O1_4 O 0.42435(7) 0.17936(6) 0.34901(3) 0.01638(14) Uani 1 1 d D U . . .
C1_4 C 0.47011(10) 0.09384(8) 0.34906(4) 0.01622(19) Uani 1 1 d D U . . .
C2_4 C 0.52105(12) 0.07965(9) 0.29693(5) 0.0235(2) Uani 1 1 d D U . . .
F1_4 F 0.43810(9) 0.10991(7) 0.25651(3) 0.0369(2) Uani 1 1 d D U . . .
F2_4 F 0.54338(9) -0.00776(6) 0.28802(4) 0.0374(2) Uani 1 1 d D U . . .
F3_4 F 0.63119(8) 0.12379(7) 0.29823(4) 0.0383(2) Uani 1 1 d D U . . .
C3_4 C 0.58247(12) 0.07928(10) 0.39589(5) 0.0269(3) Uani 1 1 d D U . . .
F4_4 F 0.53697(9) 0.06625(7) 0.44024(3) 0.0390(2) Uani 1 1 d D U . . .
F5_4 F 0.65837(8) 0.15092(7) 0.40240(4) 0.0423(2) Uani 1 1 d D U . . .
F6_4 F 0.65507(8) 0.00715(6) 0.38935(3) 0.0362(2) Uani 1 1 d D U . . .
C4_4 C 0.36240(12) 0.02288(9) 0.35256(5) 0.0252(2) Uani 1 1 d D U . . .
F7_4 F 0.29328(8) 0.04882(6) 0.38859(4) 0.03443(19) Uani 1 1 d D U . . .
F8_4 F 0.40738(10) -0.06014(6) 0.36497(4) 0.0408(2) Uani 1 1 d D U . . .
F9_4 F 0.28085(8) 0.01654(7) 0.30754(4) 0.0362(2) Uani 1 1 d D U . . .
O1_3 O 0.37403(7) 0.36457(6) 0.35802(3) 0.01673(15) Uani 1 1 d D U . . .
C1_3 C 0.46914(10) 0.42332(8) 0.35274(4) 0.01557(18) Uani 1 1 d D U . . .
C2_3 C 0.40938(12) 0.52003(8) 0.34578(5) 0.0229(2) Uani 1 1 d D U . . .
F1_3 F 0.33772(8) 0.52919(6) 0.29857(3) 0.03386(19) Uani 1 1 d D U . . .
F2_3 F 0.49893(8) 0.58532(5) 0.35146(4) 0.03276(18) Uani 1 1 d D U . . .
F3_3 F 0.33336(8) 0.53558(6) 0.38071(4) 0.03177(18) Uani 1 1 d D U . . .
C3_3 C 0.57697(11) 0.42183(9) 0.40198(5) 0.0220(2) Uani 1 1 d D U . . .
F4_3 F 0.60390(7) 0.33640(6) 0.41644(3) 0.03016(18) Uani 1 1 d D U . . .
F5_3 F 0.54005(8) 0.46448(6) 0.44207(3) 0.03266(18) Uani 1 1 d D U . . .
F6_3 F 0.68619(7) 0.46070(6) 0.39368(3) 0.03256(19) Uani 1 1 d D U . . .
C4_3 C 0.52952(12) 0.39893(9) 0.30389(5) 0.0230(2) Uani 1 1 d D U . . .
F7_3 F 0.60849(8) 0.32817(6) 0.31387(4) 0.03289(18) Uani 1 1 d D U . . .
F8_3 F 0.59606(8) 0.46738(6) 0.28792(3) 0.03276(18) Uani 1 1 d D U . . .
F9_3 F 0.43842(8) 0.37584(7) 0.26376(3) 0.03420(19) Uani 1 1 d D U . . .
O1_2 O 0.1719(3) 0.2459(5) 0.3563(2) 0.0165(7) Uani 0.805(2) 1 d D U P A 1
C1_2 C 0.0697(3) 0.26400(19) 0.31826(12) 0.0152(5) Uani 0.805(2) 1 d D U P A 1
C2_2 C -0.00183(14) 0.34939(11) 0.33289(6) 0.0233(3) Uani 0.805(2) 1 d D U P A
1
F1_2 F -0.06130(19) 0.33319(13) 0.37330(7) 0.0345(4) Uani 0.805(2) 1 d D U P A
1
F2_2 F -0.0906(2) 0.3799(3) 0.29311(13) 0.0336(4) Uani 0.805(2) 1 d D U P A 1
F3_2 F 0.0802(6) 0.4161(3) 0.34700(17) 0.0415(10) Uani 0.805(2) 1 d D U P A 1
C3_2 C 0.11053(13) 0.27870(11) 0.26398(6) 0.0205(3) Uani 0.805(2) 1 d D U P A 1
F4_2 F 0.2019(2) 0.22003(19) 0.25724(11) 0.0319(5) Uani 0.805(2) 1 d D U P A 1
F5_2 F 0.15899(18) 0.36110(14) 0.26041(7) 0.0286(3) Uani 0.805(2) 1 d D U P A 1
F6_2 F 0.01335(11) 0.26908(10) 0.22401(4) 0.0327(3) Uani 0.805(2) 1 d D U P A 1
C4_2 C -0.02229(14) 0.18065(11) 0.31449(6) 0.0248(3) Uani 0.805(2) 1 d D U P A
1
F7_2 F 0.0270(4) 0.11135(18) 0.29270(18) 0.0382(8) Uani 0.805(2) 1 d D U P A 1
F8_2 F -0.13890(11) 0.19893(10) 0.28704(6) 0.0423(4) Uani 0.805(2) 1 d D U P A
1
F9_2 F -0.0382(3) 0.15379(16) 0.36175(7) 0.0307(4) Uani 0.805(2) 1 d D U P A 1
O1_1 O 0.37101(8) 0.24226(6) 0.44472(3) 0.01644(15) Uani 1 1 d D U . . .
C1_1 C 0.33276(11) 0.24776(8) 0.49158(4) 0.01663(19) Uani 1 1 d D U . . .
C2_1 C 0.25029(12) 0.33437(9) 0.49563(5) 0.0231(2) Uani 1 1 d D U . . .
F1_1 F 0.29616(8) 0.40445(6) 0.47267(4) 0.03229(18) Uani 1 1 d D U . . .
F2_1 F 0.24684(8) 0.35783(6) 0.54513(3) 0.03150(18) Uani 1 1 d D U . . .
F3_1 F 0.12850(7) 0.32214(6) 0.47184(3) 0.03263(18) Uani 1 1 d D U . . .
C3_1 C 0.25432(12) 0.16186(9) 0.50072(5) 0.0243(2) Uani 1 1 d D U . . .
F4_1 F 0.33012(9) 0.08907(6) 0.50772(3) 0.03202(18) Uani 1 1 d D U . . .
F5_1 F 0.16257(8) 0.14525(6) 0.45972(3) 0.03136(18) Uani 1 1 d D U . . .
F6_1 F 0.19767(9) 0.16986(7) 0.54286(3) 0.0368(2) Uani 1 1 d D U . . .
C4_1 C 0.45545(12) 0.25294(9) 0.53467(5) 0.0239(2) Uani 1 1 d D U . . .
F7_1 F 0.54210(7) 0.19195(6) 0.52608(3) 0.03076(18) Uani 1 1 d D U . . .
F8_1 F 0.43067(9) 0.23782(7) 0.58279(3) 0.0367(2) Uani 1 1 d D U . . .
F9_1 F 0.51037(8) 0.33455(6) 0.53468(3) 0.03228(18) Uani 1 1 d D 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
C1 C2 1.4113(16) . ?
C1 C6 1.4121(16) . ?
C1 C7 1.5045(18) . ?
C2 C3 1.4100(18) . ?
C2 C8 1.5105(16) . ?
C3 C4 1.4145(16) . ?
C3 C9 1.5079(17) . ?
C4 C5 1.4121(17) . ?
C4 C10 1.5114(18) . ?
C5 C6 1.4073(18) . ?
C5 C11 1.5092(17) . ?
C6 C12 1.5120(18) . ?
O1_5 Al1 1.725(12) . ?
O1_5 C1_5 1.348(12) . ?
C1_5 C2_5 1.547(10) . ?
C1_5 C3_5 1.560(10) . ?
C1_5 C4_5 1.558(10) . ?
C2_5 F1_5 1.324(9) . ?
C2_5 F2_5 1.340(7) . ?
C2_5 F3_5 1.319(11) . ?
C3_5 F4_5 1.319(8) . ?
C3_5 F5_5 1.328(9) . ?
C3_5 F6_5 1.326(7) . ?
C4_5 F7_5 1.336(11) . ?
C4_5 F8_5 1.325(10) . ?
C4_5 F9_5 1.331(8) . ?
O1_4 Al1 1.7281(8) . ?
O1_4 C1_4 1.3482(13) . ?
C1_4 C2_4 1.5552(16) . ?
C1_4 C3_4 1.5583(16) . ?
C1_4 C4_4 1.5581(17) . ?
C2_4 F1_4 1.3216(15) . ?
C2_4 F2_4 1.3354(16) . ?
C2_4 F3_4 1.3271(15) . ?
C3_4 F4_4 1.3364(16) . ?
C3_4 F5_4 1.3172(17) . ?
C3_4 F6_4 1.3374(15) . ?
C4_4 F7_4 1.3382(15) . ?
C4_4 F8_4 1.3300(16) . ?
C4_4 F9_4 1.3287(16) . ?
O1_3 Al1 1.7304(8) . ?
O1_3 C1_3 1.3500(12) . ?
C1_3 C2_3 1.5549(17) . ?
C1_3 C3_3 1.5567(15) . ?
C1_3 C4_3 1.5573(16) . ?
C2_3 F1_3 1.3304(14) . ?
C2_3 F2_3 1.3380(14) . ?
C2_3 F3_3 1.3312(15) . ?
C3_3 F4_3 1.3288(15) . ?
C3_3 F5_3 1.3308(15) . ?
C3_3 F6_3 1.3376(13) . ?
C4_3 F7_3 1.3309(15) . ?
C4_3 F8_3 1.3348(14) . ?
C4_3 F9_3 1.3329(14) . ?
O1_2 Al1 1.729(3) . ?
O1_2 C1_2 1.356(3) . ?
C1_2 C2_2 1.547(3) . ?
C1_2 C3_2 1.559(3) . ?
C1_2 C4_2 1.557(3) . ?
C2_2 F1_2 1.335(2) . ?
C2_2 F2_2 1.345(3) . ?
C2_2 F3_2 1.318(4) . ?
C3_2 F4_2 1.329(3) . ?
C3_2 F5_2 1.326(3) . ?
C3_2 F6_2 1.3336(17) . ?
C4_2 F7_2 1.317(4) . ?
C4_2 F8_2 1.3377(17) . ?
C4_2 F9_2 1.327(2) . ?
O1_1 Al1 1.7295(8) . ?
O1_1 C1_1 1.3496(13) . ?
C1_1 C2_1 1.5576(16) . ?
C1_1 C3_1 1.5521(17) . ?
C1_1 C4_1 1.5587(17) . ?
C2_1 F1_1 1.3246(15) . ?
C2_1 F2_1 1.3373(14) . ?
C2_1 F3_1 1.3379(15) . ?
C3_1 F4_1 1.3306(15) . ?
C3_1 F5_1 1.3310(15) . ?
C3_1 F6_1 1.3402(14) . ?
C4_1 F7_1 1.3277(15) . ?
C4_1 F8_1 1.3392(14) . ?
C4_1 F9_1 1.3338(16) . ?

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_5 Al1 O1_4 116.2(10) . . ?
O1_5 Al1 O1_3 107.8(9) . . ?
O1_5 Al1 O1_1 103.9(8) . . ?
O1_4 Al1 O1_3 107.84(4) . . ?
O1_4 Al1 O1_2 112.6(2) . . ?
O1_4 Al1 O1_1 108.12(4) . . ?
O1_2 Al1 O1_3 105.4(2) . . ?
O1_2 Al1 O1_1 109.86(19) . . ?
O1_1 Al1 O1_3 113.10(4) . . ?
C2 C1 C6 119.91(11) . . ?
C2 C1 C7 119.79(11) . . ?
C6 C1 C7 120.26(11) . . ?
C1 C2 C8 120.59(12) . . ?
C3 C2 C1 120.39(10) . . ?
C3 C2 C8 118.91(11) . . ?
C2 C3 C4 119.47(10) . . ?
C2 C3 C9 120.08(11) . . ?
C4 C3 C9 120.42(12) . . ?
C3 C4 C10 120.99(11) . . ?
C5 C4 C3 120.08(11) . . ?
C5 C4 C10 118.85(11) . . ?
C4 C5 C11 119.35(12) . . ?
C6 C5 C4 120.24(10) . . ?
C6 C5 C11 120.38(12) . . ?
C1 C6 C12 119.78(12) . . ?
C5 C6 C1 119.77(11) . . ?
C5 C6 C12 120.36(11) . . ?
C1_5 O1_5 Al1 144.0(17) . . ?
O1_5 C1_5 C2_5 111.6(14) . . ?
O1_5 C1_5 C3_5 107.4(11) . . ?
O1_5 C1_5 C4_5 110.4(14) . . ?
C2_5 C1_5 C3_5 109.5(7) . . ?
C2_5 C1_5 C4_5 109.7(7) . . ?
C4_5 C1_5 C3_5 108.1(7) . . ?
F1_5 C2_5 C1_5 109.8(7) . . ?
F1_5 C2_5 F2_5 107.7(7) . . ?
F2_5 C2_5 C1_5 112.5(7) . . ?
F3_5 C2_5 C1_5 113.7(10) . . ?
F3_5 C2_5 F1_5 108.5(9) . . ?
F3_5 C2_5 F2_5 104.3(10) . . ?
F4_5 C3_5 C1_5 111.3(6) . . ?
F4_5 C3_5 F5_5 105.9(7) . . ?
F4_5 C3_5 F6_5 108.1(6) . . ?
F5_5 C3_5 C1_5 110.7(7) . . ?
F6_5 C3_5 C1_5 111.5(6) . . ?
F6_5 C3_5 F5_5 109.0(7) . . ?
F7_5 C4_5 C1_5 112.2(9) . . ?
F8_5 C4_5 C1_5 109.5(10) . . ?
F8_5 C4_5 F7_5 107.0(12) . . ?
F8_5 C4_5 F9_5 109.2(8) . . ?
F9_5 C4_5 C1_5 111.6(7) . . ?
F9_5 C4_5 F7_5 107.2(9) . . ?
C1_4 O1_4 Al1 147.08(7) . . ?
O1_4 C1_4 C2_4 107.61(9) . . ?
O1_4 C1_4 C3_4 110.67(9) . . ?
O1_4 C1_4 C4_4 111.17(9) . . ?
C2_4 C1_4 C3_4 109.21(9) . . ?
C2_4 C1_4 C4_4 109.10(9) . . ?
C4_4 C1_4 C3_4 109.04(10) . . ?
F1_4 C2_4 C1_4 111.36(10) . . ?
F1_4 C2_4 F2_4 107.43(10) . . ?
F1_4 C2_4 F3_4 108.14(11) . . ?
F2_4 C2_4 C1_4 112.23(11) . . ?
F3_4 C2_4 C1_4 110.27(10) . . ?
F3_4 C2_4 F2_4 107.21(10) . . ?
F4_4 C3_4 C1_4 110.67(10) . . ?
F4_4 C3_4 F6_4 107.18(11) . . ?
F5_4 C3_4 C1_4 110.69(11) . . ?
F5_4 C3_4 F4_4 107.82(11) . . ?
F5_4 C3_4 F6_4 107.62(11) . . ?
F6_4 C3_4 C1_4 112.65(10) . . ?
F7_4 C4_4 C1_4 109.98(10) . . ?
F8_4 C4_4 C1_4 113.37(10) . . ?
F8_4 C4_4 F7_4 107.93(11) . . ?
F9_4 C4_4 C1_4 111.30(10) . . ?
F9_4 C4_4 F7_4 106.65(11) . . ?
F9_4 C4_4 F8_4 107.32(11) . . ?
C1_3 O1_3 Al1 146.25(7) . . ?
O1_3 C1_3 C2_3 107.72(9) . . ?
O1_3 C1_3 C3_3 110.97(9) . . ?
O1_3 C1_3 C4_3 110.62(9) . . ?
C2_3 C1_3 C3_3 109.39(9) . . ?
C2_3 C1_3 C4_3 109.37(9) . . ?
C3_3 C1_3 C4_3 108.74(9) . . ?
F1_3 C2_3 C1_3 110.72(10) . . ?
F1_3 C2_3 F2_3 107.82(10) . . ?
F1_3 C2_3 F3_3 107.27(10) . . ?
F2_3 C2_3 C1_3 112.35(10) . . ?
F3_3 C2_3 C1_3 111.02(10) . . ?
F3_3 C2_3 F2_3 107.44(10) . . ?
F4_3 C3_3 C1_3 109.58(9) . . ?
F4_3 C3_3 F5_3 107.62(10) . . ?
F4_3 C3_3 F6_3 107.60(10) . . ?
F5_3 C3_3 C1_3 111.34(10) . . ?
F5_3 C3_3 F6_3 107.60(10) . . ?
F6_3 C3_3 C1_3 112.89(10) . . ?
F7_3 C4_3 C1_3 110.67(10) . . ?
F7_3 C4_3 F8_3 107.80(10) . . ?
F7_3 C4_3 F9_3 107.15(11) . . ?
F8_3 C4_3 C1_3 113.02(10) . . ?
F9_3 C4_3 C1_3 110.70(9) . . ?
F9_3 C4_3 F8_3 107.26(10) . . ?
C1_2 O1_2 Al1 147.1(4) . . ?
O1_2 C1_2 C2_2 109.9(4) . . ?
O1_2 C1_2 C3_2 112.0(3) . . ?
O1_2 C1_2 C4_2 107.4(3) . . ?
C2_2 C1_2 C3_2 109.4(2) . . ?
C2_2 C1_2 C4_2 109.25(19) . . ?
C4_2 C1_2 C3_2 108.67(18) . . ?
F1_2 C2_2 C1_2 111.37(17) . . ?
F1_2 C2_2 F2_2 107.65(18) . . ?
F2_2 C2_2 C1_2 112.8(2) . . ?
F3_2 C2_2 C1_2 110.4(3) . . ?
F3_2 C2_2 F1_2 106.9(2) . . ?
F3_2 C2_2 F2_2 107.5(3) . . ?
F4_2 C3_2 C1_2 110.50(18) . . ?
F4_2 C3_2 F6_2 107.81(18) . . ?
F5_2 C3_2 C1_2 111.16(15) . . ?
F5_2 C3_2 F4_2 106.72(16) . . ?
F5_2 C3_2 F6_2 107.25(15) . . ?
F6_2 C3_2 C1_2 113.11(15) . . ?
F7_2 C4_2 C1_2 110.4(2) . . ?
F7_2 C4_2 F8_2 108.8(3) . . ?
F7_2 C4_2 F9_2 106.8(2) . . ?
F8_2 C4_2 C1_2 112.39(17) . . ?
F9_2 C4_2 C1_2 110.75(18) . . ?
F9_2 C4_2 F8_2 107.44(17) . . ?
C1_1 O1_1 Al1 148.63(7) . . ?
O1_1 C1_1 C2_1 111.62(9) . . ?
O1_1 C1_1 C3_1 109.90(9) . . ?
O1_1 C1_1 C4_1 107.96(9) . . ?
C2_1 C1_1 C4_1 108.40(9) . . ?
C3_1 C1_1 C2_1 109.70(9) . . ?
C3_1 C1_1 C4_1 109.20(10) . . ?
F1_1 C2_1 C1_1 110.77(9) . . ?
F1_1 C2_1 F2_1 107.75(11) . . ?
F1_1 C2_1 F3_1 107.10(11) . . ?
F2_1 C2_1 C1_1 112.67(10) . . ?
F2_1 C2_1 F3_1 107.08(10) . . ?
F3_1 C2_1 C1_1 111.22(10) . . ?
F4_1 C3_1 C1_1 110.65(10) . . ?
F4_1 C3_1 F5_1 107.32(11) . . ?
F4_1 C3_1 F6_1 107.60(10) . . ?
F5_1 C3_1 C1_1 111.14(10) . . ?
F5_1 C3_1 F6_1 107.65(10) . . ?
F6_1 C3_1 C1_1 112.27(10) . . ?
F7_1 C4_1 C1_1 110.91(10) . . ?
F7_1 C4_1 F8_1 107.24(10) . . ?
F7_1 C4_1 F9_1 107.28(11) . . ?
F8_1 C4_1 C1_1 112.87(10) . . ?
F9_1 C4_1 C1_1 110.55(10) . . ?
F9_1 C4_1 F8_1 107.76(10) . . ?

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

data_P21m_a
_database_code_depnum_ccdc_archive 'CCDC 1846770'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;
_audit_creation_date             2018-06-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H36 Ag, Al C16 F36 O4'
_chemical_formula_sum            'C40 H36 Ag Al F36 O4'
_chemical_formula_weight         1399.54
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
F F 0.0171 0.0103 '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'
Ag Ag -0.8971 1.1015 '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'

# start Validation Reply Form
_vrf_PLAT412_P21m_a              
;
PROBLEM: Short Intra XH3 .. XHn     H7B_5    ..H8C_5            1.69 Ang.  
RESPONSE: This is inherent to the structure as residual density around 
 the carbon atoms does not allow for finding distinct positions 
 for the Hydrogen atoms. The position of the Hydrogen 
 Atoms is therefore somewhat arbitrary.
;
_vrf_PLAT971_P21m_a              
;
PROBLEM: Check Calcd Resid. Dens.  0.85A   From Ag3             3.81 eA-3  
RESPONSE: Residual electron density in near viscinity of 
	heavy metal atoms is caused by absorption.
;
_vrf_PLAT241_P21m_a              
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        Ag2 Check 
RESPONSE: Residual electron density in near viscinity of
 heavy metal atoms is caused by absorption.
;
# end Validation Reply Form 
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   22.3404(15)
_cell_length_b                   20.5472(10)
_cell_length_c                   23.5734(15)
_cell_angle_alpha                90
_cell_angle_beta                 109.7860(10)
_cell_angle_gamma                90
_cell_volume                     10182.1(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.74
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1211 before and 0.0427 after correction. The Ratio of minimum to maximum transmission is 0.9333. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5536
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.27
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            199622
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.897
_diffrn_reflns_theta_min         0.918
_diffrn_ambient_temperature      99.97
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.946
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                39635
_reflns_number_total             48425
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         4.318
_refine_diff_density_min         -2.164
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3644
_refine_ls_number_reflns         48425
_refine_ls_number_restraints     77218
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0696
_refine_ls_restrained_S_all      0.792
_refine_ls_shift/su_max          0.080
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1353P)²+10.6197P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1860
_refine_ls_wR_factor_ref         0.2010
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5121
 0.4879
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C1_31-C2_31 \\sim C1_31-C3_31 \\sim C1_31-C4_31
 C1_30-C2_30 \\sim C1_30-C3_30 \\sim C1_30-C4_30
 C1_13-C2_13 \\sim C1_13-C3_13 \\sim C1_13-C4_13
 C1_27-C2_27 \\sim C1_27-C3_27 \\sim C1_27-C4_27
 C1_25-C2_25 \\sim C1_25-C3_25 \\sim C1_25-C4_25
 C1_24-C2_24 \\sim C1_24-C3_24 \\sim C1_24-C4_24
 C1_20-C2_20 \\sim C1_20-C3_20 \\sim C1_20-C4_20
 C1_15-C2_15 \\sim C1_15-C3_15 \\sim C1_15-C4_15
 C1_12-C2_12 \\sim C1_12-C3_12 \\sim C1_12-C4_12
 C1_11-C2_11 \\sim C1_11-C3_11 \\sim C1_11-C4_11
 C1_21-C2_21 \\sim C1_21-C3_21 \\sim C1_21-C4_21
 C1_19-C2_19 \\sim C1_19-C3_19 \\sim C1_19-C4_19
 C1_26-C2_26 \\sim C1_26-C3_26 \\sim C1_26-C4_26
 C1_23-C2_23 \\sim C1_23-C3_23 \\sim C1_23-C4_23
 C1_22-C2_22 \\sim C1_22-C3_22 \\sim C1_22-C4_22
 C1_14-C2_14 \\sim C1_14-C3_14 \\sim C1_14-C4_14
 C1_16-C2_16 \\sim C1_16-C3_16 \\sim C1_16-C4_16
 C1_10-C2_10 \\sim C1_10-C3_10 \\sim C1_10-C4_10
 C1_9-C2_9 \\sim C1_9-C3_9 \\sim C1_9-C4_9
 C1_18-C2_18 \\sim C1_18-C3_18 \\sim C1_18-C4_18
 C1_17-C2_17 \\sim C1_17-C3_17 \\sim C1_17-C4_17
 with sigma of 0.02
 F1_31-C2_31 \\sim F2_31-C2_31 \\sim F3_31-C2_31 \\sim F4_31-C3_31 \\sim
F5_31-C3_31 \\sim F6_31-
 C3_31 \\sim F7_31-C4_31 \\sim F8_31-C4_31 \\sim F9_31-C4_31
 F1_30-C2_30 \\sim F2_30-C2_30 \\sim F3_30-C2_30 \\sim F4_30-C3_30 \\sim
F5_30-C3_30 \\sim F6_30-
 C3_30 \\sim F7_30-C4_30 \\sim F8_30-C4_30 \\sim F9_30-C4_30
 F1_13-C2_13 \\sim F2_13-C2_13 \\sim F3_13-C2_13 \\sim F4_13-C3_13 \\sim
F5_13-C3_13 \\sim F6_13-
 C3_13 \\sim F7_13-C4_13 \\sim F8_13-C4_13 \\sim F9_13-C4_13
 F1_27-C2_27 \\sim F2_27-C2_27 \\sim F3_27-C2_27 \\sim F4_27-C3_27 \\sim
F5_27-C3_27 \\sim F6_27-
 C3_27 \\sim F7_27-C4_27 \\sim F8_27-C4_27 \\sim F9_27-C4_27
 F1_25-C2_25 \\sim F2_25-C2_25 \\sim F3_25-C2_25 \\sim F4_25-C3_25 \\sim
F5_25-C3_25 \\sim F6_25-
 C3_25 \\sim F7_25-C4_25 \\sim F8_25-C4_25 \\sim F9_25-C4_25
 F1_24-C2_24 \\sim F2_24-C2_24 \\sim F3_24-C2_24 \\sim F4_24-C3_24 \\sim
F5_24-C3_24 \\sim F6_24-
 C3_24 \\sim F7_24-C4_24 \\sim F8_24-C4_24 \\sim F9_24-C4_24
 F1_20-C2_20 \\sim F2_20-C2_20 \\sim F3_20-C2_20 \\sim F4_20-C3_20 \\sim
F5_20-C3_20 \\sim F6_20-
 C3_20 \\sim F7_20-C4_20 \\sim F8_20-C4_20 \\sim F9_20-C4_20
 F1_15-C2_15 \\sim F2_15-C2_15 \\sim F3_15-C2_15 \\sim F4_15-C3_15 \\sim
F5_15-C3_15 \\sim F6_15-
 C3_15 \\sim F7_15-C4_15 \\sim F8_15-C4_15 \\sim F9_15-C4_15
 F1_12-C2_12 \\sim F2_12-C2_12 \\sim F3_12-C2_12 \\sim F4_12-C3_12 \\sim
F5_12-C3_12 \\sim F6_12-
 C3_12 \\sim F7_12-C4_12 \\sim F8_12-C4_12 \\sim F9_12-C4_12
 F1_11-C2_11 \\sim F2_11-C2_11 \\sim F3_11-C2_11 \\sim F4_11-C3_11 \\sim
F5_11-C3_11 \\sim F6_11-
 C3_11 \\sim F7_11-C4_11 \\sim F8_11-C4_11 \\sim F9_11-C4_11
 F1_21-C2_21 \\sim F2_21-C2_21 \\sim F3_21-C2_21 \\sim F4_21-C3_21 \\sim
F5_21-C3_21 \\sim F6_21-
 C3_21 \\sim F7_21-C4_21 \\sim F8_21-C4_21 \\sim F9_21-C4_21
 F1_19-C2_19 \\sim F2_19-C2_19 \\sim F3_19-C2_19 \\sim F4_19-C3_19 \\sim
F5_19-C3_19 \\sim F6_19-
 C3_19 \\sim F7_19-C4_19 \\sim F8_19-C4_19 \\sim F9_19-C4_19
 F1_26-C2_26 \\sim F2_26-C2_26 \\sim F3_26-C2_26 \\sim F4_26-C3_26 \\sim
F5_26-C3_26 \\sim F6_26-
 C3_26 \\sim F7_26-C4_26 \\sim F8_26-C4_26 \\sim F9_26-C4_26
 F1_23-C2_23 \\sim F2_23-C2_23 \\sim F3_23-C2_23 \\sim F4_23-C3_23 \\sim
F5_23-C3_23 \\sim F6_23-
 C3_23 \\sim F7_23-C4_23 \\sim F8_23-C4_23 \\sim F9_23-C4_23
 F1_22-C2_22 \\sim F2_22-C2_22 \\sim F3_22-C2_22 \\sim F4_22-C3_22 \\sim
F5_22-C3_22 \\sim F6_22-
 C3_22 \\sim F7_22-C4_22 \\sim F8_22-C4_22 \\sim F9_22-C4_22
 F1_14-C2_14 \\sim F2_14-C2_14 \\sim F3_14-C2_14 \\sim F4_14-C3_14 \\sim
F5_14-C3_14 \\sim F6_14-
 C3_14 \\sim F7_14-C4_14 \\sim F8_14-C4_14 \\sim F9_14-C4_14
 F1_16-C2_16 \\sim F2_16-C2_16 \\sim F3_16-C2_16 \\sim F4_16-C3_16 \\sim
F5_16-C3_16 \\sim F6_16-
 C3_16 \\sim F7_16-C4_16 \\sim F8_16-C4_16 \\sim F9_16-C4_16
 F1_10-C2_10 \\sim F2_10-C2_10 \\sim F3_10-C2_10 \\sim F4_10-C3_10 \\sim
F5_10-C3_10 \\sim F6_10-
 C3_10 \\sim F7_10-C4_10 \\sim F8_10-C4_10 \\sim F9_10-C4_10
 F1_9-C2_9 \\sim F2_9-C2_9 \\sim F3_9-C2_9 \\sim F4_9-C3_9 \\sim F5_9-C3_9
\\sim F6_9-C3_9 \\sim F7_9-
 C4_9 \\sim F8_9-C4_9 \\sim F9_9-C4_9
 F1_18-C2_18 \\sim F2_18-C2_18 \\sim F3_18-C2_18 \\sim F4_18-C3_18 \\sim
F5_18-C3_18 \\sim F6_18-
 C3_18 \\sim F7_18-C4_18 \\sim F8_18-C4_18 \\sim F9_18-C4_18
 F1_17-C2_17 \\sim F2_17-C2_17 \\sim F3_17-C2_17 \\sim F4_17-C3_17 \\sim
F5_17-C3_17 \\sim F6_17-
 C3_17 \\sim F7_17-C4_17 \\sim F8_17-C4_17 \\sim F9_17-C4_17
 with sigma of 0.02
 C2_31-C3_31 \\sim C3_31-C4_31 \\sim C2_31-C4_31
 C2_30-C3_30 \\sim C3_30-C4_30 \\sim C2_30-C4_30
 C2_13-C3_13 \\sim C3_13-C4_13 \\sim C2_13-C4_13
 C2_27-C3_27 \\sim C3_27-C4_27 \\sim C2_27-C4_27
 C2_25-C3_25 \\sim C3_25-C4_25 \\sim C2_25-C4_25
 C2_24-C3_24 \\sim C3_24-C4_24 \\sim C2_24-C4_24
 C2_20-C3_20 \\sim C3_20-C4_20 \\sim C2_20-C4_20
 C2_15-C3_15 \\sim C3_15-C4_15 \\sim C2_15-C4_15
 C2_12-C3_12 \\sim C3_12-C4_12 \\sim C2_12-C4_12
 C2_11-C3_11 \\sim C3_11-C4_11 \\sim C2_11-C4_11
 C2_21-C3_21 \\sim C3_21-C4_21 \\sim C2_21-C4_21
 C2_19-C3_19 \\sim C3_19-C4_19 \\sim C2_19-C4_19
 C2_26-C3_26 \\sim C3_26-C4_26 \\sim C2_26-C4_26
 C2_23-C3_23 \\sim C3_23-C4_23 \\sim C2_23-C4_23
 C2_22-C3_22 \\sim C3_22-C4_22 \\sim C2_22-C4_22
 C2_14-C3_14 \\sim C3_14-C4_14 \\sim C2_14-C4_14
 C2_16-C3_16 \\sim C3_16-C4_16 \\sim C2_16-C4_16
 C2_10-C3_10 \\sim C3_10-C4_10 \\sim C2_10-C4_10
 C2_9-C3_9 \\sim C3_9-C4_9 \\sim C2_9-C4_9
 C2_18-C3_18 \\sim C3_18-C4_18 \\sim C2_18-C4_18
 C2_17-C3_17 \\sim C3_17-C4_17 \\sim C2_17-C4_17
 with sigma of 0.04
 O1_31-C2_31 \\sim O1_31-C3_31 \\sim O1_31-C4_31
 O1_30-C2_30 \\sim O1_30-C3_30 \\sim O1_30-C4_30
 O1_13-C2_13 \\sim O1_13-C3_13 \\sim O1_13-C4_13
 O1_27-C2_27 \\sim O1_27-C3_27 \\sim O1_27-C4_27
 O1_25-C2_25 \\sim O1_25-C3_25 \\sim O1_25-C4_25
 O1_24-C2_24 \\sim O1_24-C3_24 \\sim O1_24-C4_24
 O1_20-C2_20 \\sim O1_20-C3_20 \\sim O1_20-C4_20
 O1_15-C2_15 \\sim O1_15-C3_15 \\sim O1_15-C4_15
 O1_12-C2_12 \\sim O1_12-C3_12 \\sim O1_12-C4_12
 O1_11-C2_11 \\sim O1_11-C3_11 \\sim O1_11-C4_11
 O1_21-C2_21 \\sim O1_21-C3_21 \\sim O1_21-C4_21
 O1_19-C2_19 \\sim O1_19-C3_19 \\sim O1_19-C4_19
 O1_26-C2_26 \\sim O1_26-C3_26 \\sim O1_26-C4_26
 O1_23-C2_23 \\sim O1_23-C3_23 \\sim O1_23-C4_23
 O1_22-C2_22 \\sim O1_22-C3_22 \\sim O1_22-C4_22
 O1_14-C2_14 \\sim O1_14-C3_14 \\sim O1_14-C4_14
 O1_16-C2_16 \\sim O1_16-C3_16 \\sim O1_16-C4_16
 O1_10-C2_10 \\sim O1_10-C3_10 \\sim O1_10-C4_10
 O1_9-C2_9 \\sim O1_9-C3_9 \\sim O1_9-C4_9
 O1_18-C2_18 \\sim O1_18-C3_18 \\sim O1_18-C4_18
 O1_17-C2_17 \\sim O1_17-C3_17 \\sim O1_17-C4_17
 with sigma of 0.04
 F1_31-F2_31 \\sim F2_31-F3_31 \\sim F3_31-F1_31 \\sim F4_31-F5_31 \\sim
F5_31-F6_31 \\sim F6_31-
 F4_31 \\sim F7_31-F8_31 \\sim F8_31-F9_31 \\sim F9_31-F7_31
 F1_30-F2_30 \\sim F2_30-F3_30 \\sim F3_30-F1_30 \\sim F4_30-F5_30 \\sim
F5_30-F6_30 \\sim F6_30-
 F4_30 \\sim F7_30-F8_30 \\sim F8_30-F9_30 \\sim F9_30-F7_30
 F1_13-F2_13 \\sim F2_13-F3_13 \\sim F3_13-F1_13 \\sim F4_13-F5_13 \\sim
F5_13-F6_13 \\sim F6_13-
 F4_13 \\sim F7_13-F8_13 \\sim F8_13-F9_13 \\sim F9_13-F7_13
 F1_27-F2_27 \\sim F2_27-F3_27 \\sim F3_27-F1_27 \\sim F4_27-F5_27 \\sim
F5_27-F6_27 \\sim F6_27-
 F4_27 \\sim F7_27-F8_27 \\sim F8_27-F9_27 \\sim F9_27-F7_27
 F1_25-F2_25 \\sim F2_25-F3_25 \\sim F3_25-F1_25 \\sim F4_25-F5_25 \\sim
F5_25-F6_25 \\sim F6_25-
 F4_25 \\sim F7_25-F8_25 \\sim F8_25-F9_25 \\sim F9_25-F7_25
 F1_24-F2_24 \\sim F2_24-F3_24 \\sim F3_24-F1_24 \\sim F4_24-F5_24 \\sim
F5_24-F6_24 \\sim F6_24-
 F4_24 \\sim F7_24-F8_24 \\sim F8_24-F9_24 \\sim F9_24-F7_24
 F1_20-F2_20 \\sim F2_20-F3_20 \\sim F3_20-F1_20 \\sim F4_20-F5_20 \\sim
F5_20-F6_20 \\sim F6_20-
 F4_20 \\sim F7_20-F8_20 \\sim F8_20-F9_20 \\sim F9_20-F7_20
 F1_15-F2_15 \\sim F2_15-F3_15 \\sim F3_15-F1_15 \\sim F4_15-F5_15 \\sim
F5_15-F6_15 \\sim F6_15-
 F4_15 \\sim F7_15-F8_15 \\sim F8_15-F9_15 \\sim F9_15-F7_15
 F1_12-F2_12 \\sim F2_12-F3_12 \\sim F3_12-F1_12 \\sim F4_12-F5_12 \\sim
F5_12-F6_12 \\sim F6_12-
 F4_12 \\sim F7_12-F8_12 \\sim F8_12-F9_12 \\sim F9_12-F7_12
 F1_11-F2_11 \\sim F2_11-F3_11 \\sim F3_11-F1_11 \\sim F4_11-F5_11 \\sim
F5_11-F6_11 \\sim F6_11-
 F4_11 \\sim F7_11-F8_11 \\sim F8_11-F9_11 \\sim F9_11-F7_11
 F1_21-F2_21 \\sim F2_21-F3_21 \\sim F3_21-F1_21 \\sim F4_21-F5_21 \\sim
F5_21-F6_21 \\sim F6_21-
 F4_21 \\sim F7_21-F8_21 \\sim F8_21-F9_21 \\sim F9_21-F7_21
 F1_19-F2_19 \\sim F2_19-F3_19 \\sim F3_19-F1_19 \\sim F4_19-F5_19 \\sim
F5_19-F6_19 \\sim F6_19-
 F4_19 \\sim F7_19-F8_19 \\sim F8_19-F9_19 \\sim F9_19-F7_19
 F1_26-F2_26 \\sim F2_26-F3_26 \\sim F3_26-F1_26 \\sim F4_26-F5_26 \\sim
F5_26-F6_26 \\sim F6_26-
 F4_26 \\sim F7_26-F8_26 \\sim F8_26-F9_26 \\sim F9_26-F7_26
 F1_23-F2_23 \\sim F2_23-F3_23 \\sim F3_23-F1_23 \\sim F4_23-F5_23 \\sim
F5_23-F6_23 \\sim F6_23-
 F4_23 \\sim F7_23-F8_23 \\sim F8_23-F9_23 \\sim F9_23-F7_23
 F1_22-F2_22 \\sim F2_22-F3_22 \\sim F3_22-F1_22 \\sim F4_22-F5_22 \\sim
F5_22-F6_22 \\sim F6_22-
 F4_22 \\sim F7_22-F8_22 \\sim F8_22-F9_22 \\sim F9_22-F7_22
 F1_14-F2_14 \\sim F2_14-F3_14 \\sim F3_14-F1_14 \\sim F4_14-F5_14 \\sim
F5_14-F6_14 \\sim F6_14-
 F4_14 \\sim F7_14-F8_14 \\sim F8_14-F9_14 \\sim F9_14-F7_14
 F1_16-F2_16 \\sim F2_16-F3_16 \\sim F3_16-F1_16 \\sim F4_16-F5_16 \\sim
F5_16-F6_16 \\sim F6_16-
 F4_16 \\sim F7_16-F8_16 \\sim F8_16-F9_16 \\sim F9_16-F7_16
 F1_10-F2_10 \\sim F2_10-F3_10 \\sim F3_10-F1_10 \\sim F4_10-F5_10 \\sim
F5_10-F6_10 \\sim F6_10-
 F4_10 \\sim F7_10-F8_10 \\sim F8_10-F9_10 \\sim F9_10-F7_10
 F1_9-F2_9 \\sim F2_9-F3_9 \\sim F3_9-F1_9 \\sim F4_9-F5_9 \\sim F5_9-F6_9
\\sim F6_9-F4_9 \\sim F7_9-
 F8_9 \\sim F8_9-F9_9 \\sim F9_9-F7_9
 F1_18-F2_18 \\sim F2_18-F3_18 \\sim F3_18-F1_18 \\sim F4_18-F5_18 \\sim
F5_18-F6_18 \\sim F6_18-
 F4_18 \\sim F7_18-F8_18 \\sim F8_18-F9_18 \\sim F9_18-F7_18
 F1_17-F2_17 \\sim F2_17-F3_17 \\sim F3_17-F1_17 \\sim F4_17-F5_17 \\sim
F5_17-F6_17 \\sim F6_17-
 F4_17 \\sim F7_17-F8_17 \\sim F8_17-F9_17 \\sim F9_17-F7_17
 with sigma of 0.04
 O1_31-C1_31
 O1_30-C1_30
 O1_13-C1_13
 O1_27-C1_27
 O1_25-C1_25
 O1_24-C1_24
 O1_20-C1_20
 O1_15-C1_15
 O1_12-C1_12
 O1_11-C1_11
 O1_21-C1_21
 O1_19-C1_19
 O1_26-C1_26
 O1_23-C1_23
 O1_22-C1_22
 O1_14-C1_14
 O1_16-C1_16
 O1_10-C1_10
 O1_9-C1_9
 O1_18-C1_18
 O1_17-C1_17
 with sigma of 0.02
 F1_31-C1_31 \\sim F2_31-C1_31 \\sim F3_31-C1_31 \\sim F4_31-C1_31 \\sim
F5_31-C1_31 \\sim F6_31-
 C1_31 \\sim F7_31-C1_31 \\sim F8_31-C1_31 \\sim F9_31-C1_31
 F1_30-C1_30 \\sim F2_30-C1_30 \\sim F3_30-C1_30 \\sim F4_30-C1_30 \\sim
F5_30-C1_30 \\sim F6_30-
 C1_30 \\sim F7_30-C1_30 \\sim F8_30-C1_30 \\sim F9_30-C1_30
 F1_13-C1_13 \\sim F2_13-C1_13 \\sim F3_13-C1_13 \\sim F4_13-C1_13 \\sim
F5_13-C1_13 \\sim F6_13-
 C1_13 \\sim F7_13-C1_13 \\sim F8_13-C1_13 \\sim F9_13-C1_13
 F1_27-C1_27 \\sim F2_27-C1_27 \\sim F3_27-C1_27 \\sim F4_27-C1_27 \\sim
F5_27-C1_27 \\sim F6_27-
 C1_27 \\sim F7_27-C1_27 \\sim F8_27-C1_27 \\sim F9_27-C1_27
 F1_25-C1_25 \\sim F2_25-C1_25 \\sim F3_25-C1_25 \\sim F4_25-C1_25 \\sim
F5_25-C1_25 \\sim F6_25-
 C1_25 \\sim F7_25-C1_25 \\sim F8_25-C1_25 \\sim F9_25-C1_25
 F1_24-C1_24 \\sim F2_24-C1_24 \\sim F3_24-C1_24 \\sim F4_24-C1_24 \\sim
F5_24-C1_24 \\sim F6_24-
 C1_24 \\sim F7_24-C1_24 \\sim F8_24-C1_24 \\sim F9_24-C1_24
 F1_20-C1_20 \\sim F2_20-C1_20 \\sim F3_20-C1_20 \\sim F4_20-C1_20 \\sim
F5_20-C1_20 \\sim F6_20-
 C1_20 \\sim F7_20-C1_20 \\sim F8_20-C1_20 \\sim F9_20-C1_20
 F1_15-C1_15 \\sim F2_15-C1_15 \\sim F3_15-C1_15 \\sim F4_15-C1_15 \\sim
F5_15-C1_15 \\sim F6_15-
 C1_15 \\sim F7_15-C1_15 \\sim F8_15-C1_15 \\sim F9_15-C1_15
 F1_12-C1_12 \\sim F2_12-C1_12 \\sim F3_12-C1_12 \\sim F4_12-C1_12 \\sim
F5_12-C1_12 \\sim F6_12-
 C1_12 \\sim F7_12-C1_12 \\sim F8_12-C1_12 \\sim F9_12-C1_12
 F1_11-C1_11 \\sim F2_11-C1_11 \\sim F3_11-C1_11 \\sim F4_11-C1_11 \\sim
F5_11-C1_11 \\sim F6_11-
 C1_11 \\sim F7_11-C1_11 \\sim F8_11-C1_11 \\sim F9_11-C1_11
 F1_21-C1_21 \\sim F2_21-C1_21 \\sim F3_21-C1_21 \\sim F4_21-C1_21 \\sim
F5_21-C1_21 \\sim F6_21-
 C1_21 \\sim F7_21-C1_21 \\sim F8_21-C1_21 \\sim F9_21-C1_21
 F1_19-C1_19 \\sim F2_19-C1_19 \\sim F3_19-C1_19 \\sim F4_19-C1_19 \\sim
F5_19-C1_19 \\sim F6_19-
 C1_19 \\sim F7_19-C1_19 \\sim F8_19-C1_19 \\sim F9_19-C1_19
 F1_26-C1_26 \\sim F2_26-C1_26 \\sim F3_26-C1_26 \\sim F4_26-C1_26 \\sim
F5_26-C1_26 \\sim F6_26-
 C1_26 \\sim F7_26-C1_26 \\sim F8_26-C1_26 \\sim F9_26-C1_26
 F1_23-C1_23 \\sim F2_23-C1_23 \\sim F3_23-C1_23 \\sim F4_23-C1_23 \\sim
F5_23-C1_23 \\sim F6_23-
 C1_23 \\sim F7_23-C1_23 \\sim F8_23-C1_23 \\sim F9_23-C1_23
 F1_22-C1_22 \\sim F2_22-C1_22 \\sim F3_22-C1_22 \\sim F4_22-C1_22 \\sim
F5_22-C1_22 \\sim F6_22-
 C1_22 \\sim F7_22-C1_22 \\sim F8_22-C1_22 \\sim F9_22-C1_22
 F1_14-C1_14 \\sim F2_14-C1_14 \\sim F3_14-C1_14 \\sim F4_14-C1_14 \\sim
F5_14-C1_14 \\sim F6_14-
 C1_14 \\sim F7_14-C1_14 \\sim F8_14-C1_14 \\sim F9_14-C1_14
 F1_16-C1_16 \\sim F2_16-C1_16 \\sim F3_16-C1_16 \\sim F4_16-C1_16 \\sim
F5_16-C1_16 \\sim F6_16-
 C1_16 \\sim F7_16-C1_16 \\sim F8_16-C1_16 \\sim F9_16-C1_16
 F1_10-C1_10 \\sim F2_10-C1_10 \\sim F3_10-C1_10 \\sim F4_10-C1_10 \\sim
F5_10-C1_10 \\sim F6_10-
 C1_10 \\sim F7_10-C1_10 \\sim F8_10-C1_10 \\sim F9_10-C1_10
 F1_9-C1_9 \\sim F2_9-C1_9 \\sim F3_9-C1_9 \\sim F4_9-C1_9 \\sim F5_9-C1_9
\\sim F6_9-C1_9 \\sim F7_9-
 C1_9 \\sim F8_9-C1_9 \\sim F9_9-C1_9
 F1_18-C1_18 \\sim F2_18-C1_18 \\sim F3_18-C1_18 \\sim F4_18-C1_18 \\sim
F5_18-C1_18 \\sim F6_18-
 C1_18 \\sim F7_18-C1_18 \\sim F8_18-C1_18 \\sim F9_18-C1_18
 F1_17-C1_17 \\sim F2_17-C1_17 \\sim F3_17-C1_17 \\sim F4_17-C1_17 \\sim
F5_17-C1_17 \\sim F6_17-
 C1_17 \\sim F7_17-C1_17 \\sim F8_17-C1_17 \\sim F9_17-C1_17
 with sigma of 0.1
 Al4-O1_23 \\sim Al4-O1_30 \\sim Al4-O1_22 \\sim Al4-O1_26 \\sim Al4-O1_27
\\sim Al4-O1_25 \\sim Al4-
 O1_24 \\sim Al4-O1_22 \\sim Al4-O1_23 \\sim Al4-O1_26
 with sigma of 0.02
 Al1-O1_12 \\sim Al1-O1_13 \\sim Al1-O1_9 \\sim Al1-O1_31 \\sim Al1-O1_11 \\sim
Al1-O1_10 \\sim Al1-
 O1_31 \\sim Al1-O1_11 \\sim Al1-O1_12 \\sim Al1-O1_9
 with sigma of 0.02
 C1_28-C7_28 \\sim C2_28-C8_28 \\sim C3_28-C9_28 \\sim C4_28-C10_28 \\sim
C5_28-C11_28 \\sim C6_28-
 C12_28
 C1_1-C7_1 \\sim C2_1-C8_1 \\sim C3_1-C9_1 \\sim C4_1-C10_1 \\sim C5_1-C11_1
\\sim C6_1-C12_1
 C1_2-C7_2 \\sim C2_2-C8_2 \\sim C3_2-C9_2 \\sim C4_2-C10_2 \\sim C5_2-C11_2
\\sim C6_2-C12_2
 C1_3-C7_3 \\sim C2_3-C8_3 \\sim C3_3-C9_3 \\sim C4_3-C10_3 \\sim C5_3-C11_3
\\sim C6_3-C12_3
 C1_4-C7_4 \\sim C2_4-C8_4 \\sim C3_4-C9_4 \\sim C4_4-C10_4 \\sim C5_4-C11_4
\\sim C6_4-C12_4
 C1_5-C7_5 \\sim C2_5-C8_5 \\sim C3_5-C9_5 \\sim C4_5-C10_5 \\sim C5_5-C11_5
\\sim C6_5-C12_5
 C1_6-C7_6 \\sim C2_6-C8_6 \\sim C3_6-C9_6 \\sim C4_6-C10_6 \\sim C5_6-C11_6
\\sim C6_6-C12_6
 C1_8-C7_8 \\sim C2_8-C8_8 \\sim C3_8-C9_8 \\sim C4_8-C10_8 \\sim C5_8-C11_8
\\sim C6_8-C12_8
 C1_7-C7_7 \\sim C2_7-C8_7 \\sim C3_7-C9_7 \\sim C4_7-C10_7 \\sim C5_7-C11_7
\\sim C6_7-C12_7
 with sigma of 0.02
 C1_28-C2_28 \\sim C2_28-C3_28 \\sim C3_28-C4_28 \\sim C4_28-C5_28 \\sim
C5_28-C6_28 \\sim C6_28-
 C1_28
 C1_1-C2_1 \\sim C2_1-C3_1 \\sim C3_1-C4_1 \\sim C4_1-C5_1 \\sim C5_1-C6_1
\\sim C6_1-C1_1
 C1_2-C2_2 \\sim C2_2-C3_2 \\sim C3_2-C4_2 \\sim C4_2-C5_2 \\sim C5_2-C6_2
\\sim C6_2-C1_2
 C1_3-C2_3 \\sim C2_3-C3_3 \\sim C3_3-C4_3 \\sim C4_3-C5_3 \\sim C5_3-C6_3
\\sim C6_3-C1_3
 C1_4-C2_4 \\sim C2_4-C3_4 \\sim C3_4-C4_4 \\sim C4_4-C5_4 \\sim C5_4-C6_4
\\sim C6_4-C1_4
 C1_5-C2_5 \\sim C2_5-C3_5 \\sim C3_5-C4_5 \\sim C4_5-C5_5 \\sim C5_5-C6_5
\\sim C6_5-C1_5
 C1_6-C2_6 \\sim C2_6-C3_6 \\sim C3_6-C4_6 \\sim C4_6-C5_6 \\sim C5_6-C6_6
\\sim C6_6-C1_6
 C1_8-C2_8 \\sim C2_8-C3_8 \\sim C3_8-C4_8 \\sim C4_8-C5_8 \\sim C5_8-C6_8
\\sim C6_8-C1_8
 C1_7-C2_7 \\sim C2_7-C3_7 \\sim C3_7-C4_7 \\sim C4_7-C5_7 \\sim C5_7-C6_7
\\sim C6_7-C1_7
 with sigma of 0.02
 C1_28-C3_28 \\sim C1_28-C5_28 \\sim C3_28-C5_28 \\sim C4_28-C2_28 \\sim
C4_28-C6_28 \\sim C2_28-
 C6_28
 C1_1-C3_1 \\sim C1_1-C5_1 \\sim C3_1-C5_1 \\sim C4_1-C2_1 \\sim C4_1-C6_1
\\sim C2_1-C6_1
 C1_2-C3_2 \\sim C1_2-C5_2 \\sim C3_2-C5_2 \\sim C4_2-C2_2 \\sim C4_2-C6_2
\\sim C2_2-C6_2
 C1_3-C3_3 \\sim C1_3-C5_3 \\sim C3_3-C5_3 \\sim C4_3-C2_3 \\sim C4_3-C6_3
\\sim C2_3-C6_3
 C1_4-C3_4 \\sim C1_4-C5_4 \\sim C3_4-C5_4 \\sim C4_4-C2_4 \\sim C4_4-C6_4
\\sim C2_4-C6_4
 C1_5-C3_5 \\sim C1_5-C5_5 \\sim C3_5-C5_5 \\sim C4_5-C2_5 \\sim C4_5-C6_5
\\sim C2_5-C6_5
 C1_6-C3_6 \\sim C1_6-C5_6 \\sim C3_6-C5_6 \\sim C4_6-C2_6 \\sim C4_6-C6_6
\\sim C2_6-C6_6
 C1_8-C3_8 \\sim C1_8-C5_8 \\sim C3_8-C5_8 \\sim C4_8-C2_8 \\sim C4_8-C6_8
\\sim C2_8-C6_8
 C1_7-C3_7 \\sim C1_7-C5_7 \\sim C3_7-C5_7 \\sim C4_7-C2_7 \\sim C4_7-C6_7
\\sim C2_7-C6_7
 with sigma of 0.04
 C7_28-C2_28 \\sim C7_28-C6_28 \\sim C8_28-C3_28 \\sim C8_28-C1_28 \\sim
C9_28-C2_28 \\sim C9_28-
 C4_28 \\sim C10_28-C3_28 \\sim C10_28-C5_28 \\sim C11_28-C4_28 \\sim
C11_28-C6_28 \\sim C12_28-
 C5_28 \\sim C12_28-C1_28
 C7_1-C2_1 \\sim C7_1-C6_1 \\sim C8_1-C3_1 \\sim C8_1-C1_1 \\sim C9_1-C2_1
\\sim C9_1-C4_1 \\sim C10_1-
 C3_1 \\sim C10_1-C5_1 \\sim C11_1-C4_1 \\sim C11_1-C6_1 \\sim C12_1-C5_1 \\sim
C12_1-C1_1
 C7_2-C2_2 \\sim C7_2-C6_2 \\sim C8_2-C3_2 \\sim C8_2-C1_2 \\sim C9_2-C2_2
\\sim C9_2-C4_2 \\sim C10_2-
 C3_2 \\sim C10_2-C5_2 \\sim C11_2-C4_2 \\sim C11_2-C6_2 \\sim C12_2-C5_2 \\sim
C12_2-C1_2
 C7_3-C2_3 \\sim C7_3-C6_3 \\sim C8_3-C3_3 \\sim C8_3-C1_3 \\sim C9_3-C2_3
\\sim C9_3-C4_3 \\sim C10_3-
 C3_3 \\sim C10_3-C5_3 \\sim C11_3-C4_3 \\sim C11_3-C6_3 \\sim C12_3-C5_3 \\sim
C12_3-C1_3
 C7_4-C2_4 \\sim C7_4-C6_4 \\sim C8_4-C3_4 \\sim C8_4-C1_4 \\sim C9_4-C2_4
\\sim C9_4-C4_4 \\sim C10_4-
 C3_4 \\sim C10_4-C5_4 \\sim C11_4-C4_4 \\sim C11_4-C6_4 \\sim C12_4-C5_4 \\sim
C12_4-C1_4
 C7_5-C2_5 \\sim C7_5-C6_5 \\sim C8_5-C3_5 \\sim C8_5-C1_5 \\sim C9_5-C2_5
\\sim C9_5-C4_5 \\sim C10_5-
 C3_5 \\sim C10_5-C5_5 \\sim C11_5-C4_5 \\sim C11_5-C6_5 \\sim C12_5-C5_5 \\sim
C12_5-C1_5
 C7_6-C2_6 \\sim C7_6-C6_6 \\sim C8_6-C3_6 \\sim C8_6-C1_6 \\sim C9_6-C2_6
\\sim C9_6-C4_6 \\sim C10_6-
 C3_6 \\sim C10_6-C5_6 \\sim C11_6-C4_6 \\sim C11_6-C6_6 \\sim C12_6-C5_6 \\sim
C12_6-C1_6
 C7_8-C2_8 \\sim C7_8-C6_8 \\sim C8_8-C3_8 \\sim C8_8-C1_8 \\sim C9_8-C2_8
\\sim C9_8-C4_8 \\sim C10_8-
 C3_8 \\sim C10_8-C5_8 \\sim C11_8-C4_8 \\sim C11_8-C6_8 \\sim C12_8-C5_8 \\sim
C12_8-C1_8
 C7_7-C2_7 \\sim C7_7-C6_7 \\sim C8_7-C3_7 \\sim C8_7-C1_7 \\sim C9_7-C2_7
\\sim C9_7-C4_7 \\sim C10_7-
 C3_7 \\sim C10_7-C5_7 \\sim C11_7-C4_7 \\sim C11_7-C6_7 \\sim C12_7-C5_7 \\sim
C12_7-C1_7
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
O1_31 \\sim C1_31 \\sim C2_31 \\sim F1_31 \\sim F2_31 \\sim F3_31 \\sim C3_31
\\sim F4_31 \\sim F5_31 \\sim F6_31 \\sim C4_31 \\sim F7_31 \\sim F8_31 \\sim
F9_31 \\sim O1_30 \\sim C1_30 \\sim C2_30 \\sim F1_30 \\sim F2_30 \\sim F3_30
\\sim C3_30 \\sim F4_30 \\sim F5_30 \\sim F6_30 \\sim C4_30 \\sim F7_30 \\sim
F8_30 \\sim F9_30 \\sim O1_13 \\sim C1_13 \\sim C2_13 \\sim F1_13 \\sim F2_13
\\sim F3_13 \\sim C3_13 \\sim F4_13 \\sim F5_13 \\sim F6_13 \\sim C4_13 \\sim
F7_13 \\sim F8_13 \\sim F9_13 \\sim O1_27 \\sim C1_27 \\sim C2_27 \\sim F1_27
\\sim F2_27 \\sim F3_27 \\sim C3_27 \\sim F4_27 \\sim F5_27 \\sim F6_27 \\sim
C4_27 \\sim F7_27 \\sim F8_27 \\sim F9_27 \\sim O1_25 \\sim C1_25 \\sim C2_25
\\sim F1_25 \\sim F2_25 \\sim F3_25 \\sim C3_25 \\sim F4_25 \\sim F5_25 \\sim
F6_25 \\sim C4_25 \\sim F7_25 \\sim F8_25 \\sim F9_25 \\sim O1_24 \\sim C1_24
\\sim C2_24 \\sim F1_24 \\sim F2_24 \\sim F3_24 \\sim C3_24 \\sim F4_24 \\sim
F5_24 \\sim F6_24 \\sim C4_24 \\sim F7_24 \\sim F8_24 \\sim F9_24 \\sim O1_20
\\sim C1_20 \\sim C2_20 \\sim F1_20 \\sim F2_20 \\sim F3_20 \\sim C3_20 \\sim
F4_20 \\sim F5_20 \\sim F6_20 \\sim C4_20 \\sim F7_20 \\sim F8_20 \\sim F9_20
\\sim O1_15 \\sim C1_15 \\sim C2_15 \\sim F1_15 \\sim F2_15 \\sim F3_15 \\sim
C3_15 \\sim F4_15 \\sim F5_15 \\sim F6_15 \\sim C4_15 \\sim F7_15 \\sim F8_15
\\sim F9_15 \\sim O1_12 \\sim C1_12 \\sim C2_12 \\sim F1_12 \\sim F2_12 \\sim
F3_12 \\sim C3_12 \\sim F4_12 \\sim F5_12 \\sim F6_12 \\sim C4_12 \\sim F7_12
\\sim F8_12 \\sim F9_12 \\sim O1_11 \\sim C1_11 \\sim C2_11 \\sim F1_11 \\sim
F2_11 \\sim F3_11 \\sim C3_11 \\sim F4_11 \\sim F5_11 \\sim F6_11 \\sim C4_11
\\sim F7_11 \\sim F8_11 \\sim F9_11 \\sim O1_21 \\sim C1_21 \\sim C2_21 \\sim
F1_21 \\sim F2_21 \\sim F3_21 \\sim C3_21 \\sim F4_21 \\sim F5_21 \\sim F6_21
\\sim C4_21 \\sim F7_21 \\sim F8_21 \\sim F9_21 \\sim O1_19 \\sim C1_19 \\sim
C2_19 \\sim F1_19 \\sim F2_19 \\sim F3_19 \\sim C3_19 \\sim F4_19 \\sim F5_19
\\sim F6_19 \\sim C4_19 \\sim F7_19 \\sim F8_19 \\sim F9_19 \\sim O1_26 \\sim
C1_26 \\sim C2_26 \\sim F1_26 \\sim F2_26 \\sim F3_26 \\sim C3_26 \\sim F4_26
\\sim F5_26 \\sim F6_26 \\sim C4_26 \\sim F7_26 \\sim F8_26 \\sim F9_26 \\sim
O1_23 \\sim C1_23 \\sim C2_23 \\sim F1_23 \\sim F2_23 \\sim F3_23 \\sim C3_23
\\sim F4_23 \\sim F5_23 \\sim F6_23 \\sim C4_23 \\sim F7_23 \\sim F8_23 \\sim
F9_23 \\sim O1_22 \\sim C1_22 \\sim C2_22 \\sim F1_22 \\sim F2_22 \\sim F3_22
\\sim C3_22 \\sim F4_22 \\sim F5_22 \\sim F6_22 \\sim C4_22 \\sim F7_22 \\sim
F8_22 \\sim F9_22 \\sim O1_14 \\sim C1_14 \\sim C2_14 \\sim F1_14 \\sim F2_14
\\sim F3_14 \\sim C3_14 \\sim F4_14 \\sim F5_14 \\sim F6_14 \\sim C4_14 \\sim
F7_14 \\sim F8_14 \\sim F9_14 \\sim O1_16 \\sim C1_16 \\sim C2_16 \\sim F1_16
\\sim F2_16 \\sim F3_16 \\sim C3_16 \\sim F4_16 \\sim F5_16 \\sim F6_16 \\sim
C4_16 \\sim F7_16 \\sim F8_16 \\sim F9_16 \\sim O1_10 \\sim C1_10 \\sim C2_10
\\sim F1_10 \\sim F2_10 \\sim F3_10 \\sim C3_10 \\sim F4_10 \\sim F5_10 \\sim
F6_10 \\sim C4_10 \\sim F7_10 \\sim F8_10 \\sim F9_10 \\sim O1_9 \\sim C1_9
\\sim C2_9 \\sim F1_9 \\sim F2_9 \\sim F3_9 \\sim C3_9 \\sim F4_9 \\sim F5_9
\\sim F6_9 \\sim C4_9 \\sim F7_9 \\sim F8_9 \\sim F9_9 \\sim O1_18 \\sim C1_18
\\sim C2_18 \\sim F1_18 \\sim F2_18 \\sim F3_18 \\sim C3_18 \\sim F4_18 \\sim
F5_18 \\sim F6_18 \\sim C4_18 \\sim F7_18 \\sim F8_18 \\sim F9_18 \\sim O1_17
\\sim C1_17 \\sim C2_17 \\sim F1_17 \\sim F2_17 \\sim F3_17 \\sim C3_17 \\sim
F4_17 \\sim F5_17 \\sim F6_17 \\sim C4_17 \\sim F7_17 \\sim F8_17 \\sim F9_17:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.06
F2_30 \\sim F8_27: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.06
C2_30 \\sim C4_23: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.06
F6_27 \\sim F2_26: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.06
C1_28 \\sim C2_28 \\sim C3_28 \\sim C4_28 \\sim C5_28 \\sim C6_28 \\sim C7_28
\\sim C8_28 \\sim C9_28 \\sim C10_28 \\sim C11_28 \\sim C12_28 \\sim C1_1 \\sim
C2_1 \\sim C3_1 \\sim C4_1 \\sim C5_1 \\sim C6_1 \\sim C7_1 \\sim C8_1 \\sim
C9_1 \\sim C10_1 \\sim C11_1 \\sim C12_1 \\sim C1_2 \\sim C2_2 \\sim C3_2 \\sim
C4_2 \\sim C5_2 \\sim C6_2 \\sim C7_2 \\sim C8_2 \\sim C9_2 \\sim C10_2 \\sim
C11_2 \\sim C12_2 \\sim C1_3 \\sim C2_3 \\sim C3_3 \\sim C4_3 \\sim C5_3 \\sim
C6_3 \\sim C7_3 \\sim C8_3 \\sim C9_3 \\sim C10_3 \\sim C11_3 \\sim C12_3 \\sim
C1_4 \\sim C2_4 \\sim C3_4 \\sim C4_4 \\sim C5_4 \\sim C6_4 \\sim C7_4 \\sim
C8_4 \\sim C9_4 \\sim C10_4 \\sim C11_4 \\sim C12_4 \\sim C1_5 \\sim C2_5 \\sim
C3_5 \\sim C4_5 \\sim C5_5 \\sim C6_5 \\sim C7_5 \\sim C8_5 \\sim C9_5 \\sim
C10_5 \\sim C11_5 \\sim C12_5 \\sim C1_6 \\sim C2_6 \\sim C3_6 \\sim C4_6 \\sim
C5_6 \\sim C6_6 \\sim C7_6 \\sim C8_6 \\sim C9_6 \\sim C10_6 \\sim C11_6 \\sim
C12_6 \\sim C1_8 \\sim C2_8 \\sim C3_8 \\sim C4_8 \\sim C5_8 \\sim C6_8 \\sim
C7_8 \\sim C8_8 \\sim C9_8 \\sim C10_8 \\sim C11_8 \\sim C12_8 \\sim C1_7 \\sim
C2_7 \\sim C3_7 \\sim C4_7 \\sim C5_7 \\sim C6_7 \\sim C7_7 \\sim C8_7 \\sim
C9_7 \\sim C10_7 \\sim C11_7 \\sim C12_7: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(F7_25) = Uanis(F3_24)
Uanis(O1_30) = Uanis(O1_23)
Uanis(F6_13) = Uanis(F2_13)
Uanis(F9_12) = Uanis(F1_13)
Uanis(F6_12) = Uanis(F8_13)
Uanis(F7_13) = Uanis(F4_12)
Uanis(C1_11) = Uanis(C1_31)
Uanis(O1_11) = Uanis(O1_31)
Uanis(C1_26) = Uanis(C1_27)
Uanis(O1_27) = Uanis(O1_26)
Uanis(O1_24) = Uanis(O1_25)
Uanis(C1_25) = Uanis(C1_24)
Uanis(F2_27) = Uanis(F8_26)
Uanis(F8_27) = Uanis(F6_26)
Uanis(F2_26) = Uanis(F6_27)
Uanis(C4_28) = Uanis(C4_7)
Uanis(F9_30) = Uanis(F5_23)
5. Rigid body (RIGU) restrains
 O1_31, C1_31, C2_31, F1_31, F2_31, F3_31, C3_31, F4_31, F5_31, F6_31, C4_31,
 F7_31, F8_31, F9_31
 O1_30, C1_30, C2_30, F1_30, F2_30, F3_30, C3_30, F4_30, F5_30, F6_30, C4_30,
 F7_30, F8_30, F9_30
 O1_13, C1_13, C2_13, F1_13, F2_13, F3_13, C3_13, F4_13, F5_13, F6_13, C4_13,
 F7_13, F8_13, F9_13
 O1_27, C1_27, C2_27, F1_27, F2_27, F3_27, C3_27, F4_27, F5_27, F6_27, C4_27,
 F7_27, F8_27, F9_27
 O1_25, C1_25, C2_25, F1_25, F2_25, F3_25, C3_25, F4_25, F5_25, F6_25, C4_25,
 F7_25, F8_25, F9_25
 O1_24, C1_24, C2_24, F1_24, F2_24, F3_24, C3_24, F4_24, F5_24, F6_24, C4_24,
 F7_24, F8_24, F9_24
 O1_20, C1_20, C2_20, F1_20, F2_20, F3_20, C3_20, F4_20, F5_20, F6_20, C4_20,
 F7_20, F8_20, F9_20
 O1_15, C1_15, C2_15, F1_15, F2_15, F3_15, C3_15, F4_15, F5_15, F6_15, C4_15,
 F7_15, F8_15, F9_15
 O1_12, C1_12, C2_12, F1_12, F2_12, F3_12, C3_12, F4_12, F5_12, F6_12, C4_12,
 F7_12, F8_12, F9_12
 O1_11, C1_11, C2_11, F1_11, F2_11, F3_11, C3_11, F4_11, F5_11, F6_11, C4_11,
 F7_11, F8_11, F9_11
 O1_21, C1_21, C2_21, F1_21, F2_21, F3_21, C3_21, F4_21, F5_21, F6_21, C4_21,
 F7_21, F8_21, F9_21
 O1_19, C1_19, C2_19, F1_19, F2_19, F3_19, C3_19, F4_19, F5_19, F6_19, C4_19,
 F7_19, F8_19, F9_19
 O1_26, C1_26, C2_26, F1_26, F2_26, F3_26, C3_26, F4_26, F5_26, F6_26, C4_26,
 F7_26, F8_26, F9_26
 O1_23, C1_23, C2_23, F1_23, F2_23, F3_23, C3_23, F4_23, F5_23, F6_23, C4_23,
 F7_23, F8_23, F9_23
 O1_22, C1_22, C2_22, F1_22, F2_22, F3_22, C3_22, F4_22, F5_22, F6_22, C4_22,
 F7_22, F8_22, F9_22
 O1_14, C1_14, C2_14, F1_14, F2_14, F3_14, C3_14, F4_14, F5_14, F6_14, C4_14,
 F7_14, F8_14, F9_14
 O1_16, C1_16, C2_16, F1_16, F2_16, F3_16, C3_16, F4_16, F5_16, F6_16, C4_16,
 F7_16, F8_16, F9_16
 O1_10, C1_10, C2_10, F1_10, F2_10, F3_10, C3_10, F4_10, F5_10, F6_10, C4_10,
 F7_10, F8_10, F9_10
 O1_9, C1_9, C2_9, F1_9, F2_9, F3_9, C3_9, F4_9, F5_9, F6_9, C4_9, F7_9, F8_9,
 F9_9
 O1_18, C1_18, C2_18, F1_18, F2_18, F3_18, C3_18, F4_18, F5_18, F6_18, C4_18,
 F7_18, F8_18, F9_18
 O1_17, C1_17, C2_17, F1_17, F2_17, F3_17, C3_17, F4_17, F5_17, F6_17, C4_17,
 F7_17, F8_17, F9_17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_28, C2_28, C3_28, C4_28, C5_28, C6_28, C7_28, C8_28, C9_28, C10_28, C11_28,
  C12_28
 C1_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1, C8_1, C9_1, C10_1, C11_1, C12_1
 C1_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2, C8_2, C9_2, C10_2, C11_2, C12_2
 C1_3, C2_3, C3_3, C4_3, C5_3, C6_3, C7_3, C8_3, C9_3, C10_3, C11_3, C12_3
 C1_4, C2_4, C3_4, C4_4, C5_4, C6_4, C7_4, C8_4, C9_4, C10_4, C11_4, C12_4
 C1_5, C2_5, C3_5, C4_5, C5_5, C6_5, C7_5, C8_5, C9_5, C10_5, C11_5, C12_5
 C1_6, C2_6, C3_6, C4_6, C5_6, C6_6, C7_6, C8_6, C9_6, C10_6, C11_6, C12_6
 C1_8, C2_8, C3_8, C4_8, C5_8, C6_8, C7_8, C8_8, C9_8, C10_8, C11_8, C12_8
 C1_7, C2_7, C3_7, C4_7, C5_7, C6_7, C7_7, C8_7, C9_7, C10_7, C11_7, C12_7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{O1_30, C1_30, C2_30, F1_30, F2_30, F3_30, C3_30, F4_30, F5_30, F6_30, C4_30,
F7_30, F8_30, F9_30}
{O1_13, C1_13, C2_13, F1_13, F2_13, F3_13, C3_13, F4_13, F5_13, F6_13, C4_13,
F7_13, F8_13, F9_13}
{O1_27, C1_27, C2_27, F1_27, F2_27, F3_27, C3_27, F4_27, F5_27, F6_27, C4_27,
F7_27, F8_27, F9_27}
{O1_25, C1_25, C2_25, F1_25, F2_25, F3_25, C3_25, F4_25, F5_25, F6_25, C4_25,
F7_25, F8_25, F9_25}
{O1_24, C1_24, C2_24, F1_24, F2_24, F3_24, C3_24, F4_24, F5_24, F6_24, C4_24,
F7_24, F8_24, F9_24}
{O1_20, C1_20, C2_20, F1_20, F2_20, F3_20, C3_20, F4_20, F5_20, F6_20, C4_20,
F7_20, F8_20, F9_20}
{O1_15, C1_15, C2_15, F1_15, F2_15, F3_15, C3_15, F4_15, F5_15, F6_15, C4_15,
F7_15, F8_15, F9_15}
{O1_12, C1_12, C2_12, F1_12, F2_12, F3_12, C3_12, F4_12, F5_12, F6_12, C4_12,
F7_12, F8_12, F9_12}
{O1_11, C1_11, C2_11, F1_11, F2_11, F3_11, C3_11, F4_11, F5_11, F6_11, C4_11,
F7_11, F8_11, F9_11}
{O1_21, C1_21, C2_21, F1_21, F2_21, F3_21, C3_21, F4_21, F5_21, F6_21, C4_21,
F7_21, F8_21, F9_21}
{O1_19, C1_19, C2_19, F1_19, F2_19, F3_19, C3_19, F4_19, F5_19, F6_19, C4_19,
F7_19, F8_19, F9_19}
{O1_26, C1_26, C2_26, F1_26, F2_26, F3_26, C3_26, F4_26, F5_26, F6_26, C4_26,
F7_26, F8_26, F9_26}
{O1_23, C1_23, C2_23, F1_23, F2_23, F3_23, C3_23, F4_23, F5_23, F6_23, C4_23,
F7_23, F8_23, F9_23}
{O1_22, C1_22, C2_22, F1_22, F2_22, F3_22, C3_22, F4_22, F5_22, F6_22, C4_22,
F7_22, F8_22, F9_22}
{O1_14, C1_14, C2_14, F1_14, F2_14, F3_14, C3_14, F4_14, F5_14, F6_14, C4_14,
F7_14, F8_14, F9_14}
{O1_16, C1_16, C2_16, F1_16, F2_16, F3_16, C3_16, F4_16, F5_16, F6_16, C4_16,
F7_16, F8_16, F9_16}
{O1_10, C1_10, C2_10, F1_10, F2_10, F3_10, C3_10, F4_10, F5_10, F6_10, C4_10,
F7_10, F8_10, F9_10}
{O1_9, C1_9, C2_9, F1_9, F2_9, F3_9, C3_9, F4_9, F5_9, F6_9, C4_9, F7_9, F8_9,
F9_9}
{O1_18, C1_18, C2_18, F1_18, F2_18, F3_18, C3_18, F4_18, F5_18, F6_18, C4_18,
F7_18, F8_18, F9_18}
{O1_17, C1_17, C2_17, F1_17, F2_17, F3_17, C3_17, F4_17, F5_17, F6_17, C4_17,
F7_17, F8_17, F9_17}
as
{O1_31, C1_31, C2_31, F1_31, F2_31, F3_31, C3_31, F4_31, F5_31, F6_31, C4_31,
F7_31, F8_31, F9_31} sigma for 1-2: 0.02 1-3: 0.04
{C1_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1, C8_1, C9_1, C10_1, C11_1, C12_1}
{C1_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2, C8_2, C9_2, C10_2, C11_2, C12_2}
{C1_3, C2_3, C3_3, C4_3, C5_3, C6_3, C7_3, C8_3, C9_3, C10_3, C11_3, C12_3}
{C1_4, C2_4, C3_4, C4_4, C5_4, C6_4, C7_4, C8_4, C9_4, C10_4, C11_4, C12_4}
{C1_5, C2_5, C3_5, C4_5, C5_5, C6_5, C7_5, C8_5, C9_5, C10_5, C11_5, C12_5}
{C1_6, C2_6, C3_6, C4_6, C5_6, C6_6, C7_6, C8_6, C9_6, C10_6, C11_6, C12_6}
{C1_8, C2_8, C3_8, C4_8, C5_8, C6_8, C7_8, C8_8, C9_8, C10_8, C11_8, C12_8}
{C1_7, C2_7, C3_7, C4_7, C5_7, C6_7, C7_7, C8_7, C9_7, C10_7, C11_7, C12_7}
as
{C1_28, C2_28, C3_28, C4_28, C5_28, C6_28, C7_28, C8_28, C9_28, C10_28, C11_28,
C12_28} sigma for 1-2: 0.02 1-3: 0.04
7. Others
 Sof(O1)=Sof(C1)=Sof(C2)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(C3)=Sof(F4)=Sof(F5)=
 Sof(F6)=Sof(C4)=Sof(F7)=Sof(F8)=Sof(F9)=1-FVAR(1)
 Sof(O1)=Sof(C1)=Sof(C2)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(C3)=Sof(F4)=Sof(F5)=
 Sof(F6)=Sof(C4)=Sof(F7)=Sof(F8)=Sof(F9)=FVAR(1)
 Sof(O1)=Sof(C1)=Sof(C2)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(C3)=Sof(F4)=Sof(F5)=
 Sof(F6)=Sof(C4)=Sof(F7)=Sof(F8)=Sof(F9)=1-FVAR(2)
 Sof(O1)=Sof(C1)=Sof(C2)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(C3)=Sof(F4)=Sof(F5)=
 Sof(F6)=Sof(C4)=Sof(F7)=Sof(F8)=Sof(F9)=FVAR(2)
 Sof(O1)=Sof(C1)=Sof(C2)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(C3)=Sof(F4)=Sof(F5)=
 Sof(F6)=Sof(C4)=Sof(F7)=Sof(F8)=Sof(F9)=1-FVAR(3)
 Sof(O1)=Sof(C1)=Sof(C2)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(C3)=Sof(F4)=Sof(F5)=
 Sof(F6)=Sof(C4)=Sof(F7)=Sof(F8)=Sof(F9)=FVAR(3)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(C7)=Sof(H7a)=Sof(H7b)=
 Sof(H7c)=Sof(C8)=Sof(H8a)=Sof(H8b)=Sof(H8c)=Sof(C9)=Sof(H9a)=Sof(H9b)=Sof(H9c)=
 Sof(C10)=Sof(H10a)=Sof(H10b)=Sof(H10c)=Sof(C11)=Sof(H11a)=Sof(H11b)=Sof(H11c)=
 Sof(C12)=Sof(H12a)=Sof(H12b)=Sof(H12c)=1-FVAR(4)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(C7)=Sof(H7a)=Sof(H7b)=
 Sof(H7c)=Sof(C8)=Sof(H8a)=Sof(H8b)=Sof(H8c)=Sof(C9)=Sof(H9a)=Sof(H9b)=Sof(H9c)=
 Sof(C10)=Sof(H10a)=Sof(H10b)=Sof(H10c)=Sof(C11)=Sof(H11a)=Sof(H11b)=Sof(H11c)=
 Sof(C12)=Sof(H12a)=Sof(H12b)=Sof(H12c)=FVAR(4)
 Sof(O1)=Sof(C1)=Sof(C2)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(C3)=Sof(F4)=Sof(F5)=
 Sof(F6)=Sof(C4)=Sof(F7)=Sof(F8)=Sof(F9)=1-FVAR(5)
 Sof(O1)=Sof(C1)=Sof(C2)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(C3)=Sof(F4)=Sof(F5)=
 Sof(F6)=Sof(C4)=Sof(F7)=Sof(F8)=Sof(F9)=FVAR(5)
 Sof(O1)=Sof(C1)=Sof(C2)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(C3)=Sof(F4)=Sof(F5)=
 Sof(F6)=Sof(C4)=Sof(F7)=Sof(F8)=Sof(F9)=1-FVAR(6)
 Sof(O1)=Sof(C1)=Sof(C2)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(C3)=Sof(F4)=Sof(F5)=
 Sof(F6)=Sof(C4)=Sof(F7)=Sof(F8)=Sof(F9)=FVAR(6)
8.a Me refined with riding coordinates:
 C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C10(H10a,H10b,H10c),
 C11(H11a,H11b,H11c), C12(H12a,H12b,H12c)
8.b Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C10(H10a,H10b,H10c),
 C11(H11a,H11b,H11c), C12(H12a,H12b,H12c), C7(H7a,H7b,H7c), C8(H8a,H8b,H8c),
 C9(H9a,H9b,H9c), C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c),
  C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C10(H10a,H10b,H10c),
 C11(H11a,H11b,H11c), C12(H12a,H12b,H12c), C7(H7a,H7b,H7c), C8(H8a,H8b,H8c),
 C9(H9a,H9b,H9c), C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c),
  C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C10(H10a,H10b,H10c),
 C11(H11a,H11b,H11c), C12(H12a,H12b,H12c), C7(H7a,H7b,H7c), C8(H8a,H8b,H8c),
 C9(H9a,H9b,H9c), C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c),
  C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C10(H10a,H10b,H10c),
 C11(H11a,H11b,H11c), C12(H12a,H12b,H12c), C7(H7a,H7b,H7c), C8(H8a,H8b,H8c),
 C9(H9a,H9b,H9c), C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.39137(3) 0.22875(6) 0.20746(3) 0.0672(3) Uani 1 1 d . U . . .
Ag2 Ag 0.14148(5) 0.23047(7) 0.71161(5) 0.0907(4) Uani 1 1 d . U . . .
Ag3 Ag 0.89798(3) 0.19867(5) 0.21718(4) 0.0584(2) Uani 1 1 d . U . . .
Ag4 Ag 0.35522(4) 0.73089(5) 0.28074(4) 0.0654(2) Uani 1 1 d . U . . .
Al1 Al 0.69469(8) 0.44674(8) 0.46588(7) 0.0139(3) Uani 1 1 d D U . . .
Al2 Al -0.04236(8) 0.50304(8) -0.03430(7) 0.0133(3) Uani 1 1 d . U . . .
Al3 Al 0.45996(8) 0.49997(8) -0.03499(7) 0.0145(3) Uani 1 1 d . U . . .
Al4 Al 0.19509(8) 0.44739(9) 0.46704(7) 0.0165(3) Uani 1 1 d D U . . .
C1_28 C 0.2928(19) 0.1333(12) 0.2384(12) 0.021(6) Uani 0.208(13) 1 d D U P A 2
C2_28 C 0.2661(18) 0.1944(12) 0.2392(14) 0.025(6) Uani 0.208(13) 1 d D U P A 2
C3_28 C 0.2678(19) 0.2415(12) 0.1966(15) 0.031(6) Uani 0.208(13) 1 d D U P A 2
C4_28 C 0.286(2) 0.2224(15) 0.1474(15) 0.0265(18) Uani 0.208(13) 1 d D U P A 2
C5_28 C 0.310(2) 0.1591(14) 0.1447(14) 0.024(6) Uani 0.208(13) 1 d D U P A 2
C6_28 C 0.311(2) 0.1137(12) 0.1890(14) 0.020(6) Uani 0.208(13) 1 d D U P A 2
C7_28 C 0.297(2) 0.0835(16) 0.2870(15) 0.043(10) Uani 0.208(13) 1 d D U P A 2
H7A_28 H 0.316958 0.043699 0.279144 0.065 Uiso 0.208(13) 1 calc R . P A 2
H7B_28 H 0.322307 0.101175 0.326425 0.065 Uiso 0.208(13) 1 calc R . P A 2
H7C_28 H 0.253970 0.073390 0.286936 0.065 Uiso 0.208(13) 1 calc R . P A 2
C8_28 C 0.238(2) 0.211(2) 0.2880(18) 0.055(12) Uani 0.208(13) 1 d D U P A 2
H8A_28 H 0.221506 0.255592 0.281916 0.083 Uiso 0.208(13) 1 calc R . P A 2
H8B_28 H 0.203678 0.180682 0.285820 0.083 Uiso 0.208(13) 1 calc R . P A 2
H8C_28 H 0.271438 0.207688 0.327643 0.083 Uiso 0.208(13) 1 calc R . P A 2
C9_28 C 0.241(2) 0.3085(14) 0.2000(19) 0.047(10) Uani 0.208(13) 1 d D U P A 2
H9A_28 H 0.245411 0.335868 0.167682 0.071 Uiso 0.208(13) 1 calc R . P A 2
H9B_28 H 0.195741 0.304590 0.195376 0.071 Uiso 0.208(13) 1 calc R . P A 2
H9C_28 H 0.264013 0.328219 0.239140 0.071 Uiso 0.208(13) 1 calc R . P A 2
C10_28 C 0.267(3) 0.263(3) 0.0907(19) 0.069(15) Uani 0.208(13) 1 d D U P A 2
H10A_28 H 0.283402 0.243059 0.061145 0.104 Uiso 0.208(13) 1 calc R . P A 2
H10B_28 H 0.220554 0.265898 0.073716 0.104 Uiso 0.208(13) 1 calc R . P A 2
H10C_28 H 0.284865 0.307006 0.100348 0.104 Uiso 0.208(13) 1 calc R . P A 2
C11_28 C 0.321(4) 0.139(3) 0.087(2) 0.072(16) Uani 0.208(13) 1 d D U P A 2
H11A_28 H 0.319133 0.177358 0.062084 0.108 Uiso 0.208(13) 1 calc R . P A 2
H11B_28 H 0.363072 0.118512 0.097217 0.108 Uiso 0.208(13) 1 calc R . P A 2
H11C_28 H 0.288187 0.107814 0.065300 0.108 Uiso 0.208(13) 1 calc R . P A 2
C12_28 C 0.334(2) 0.0454(14) 0.1857(19) 0.043(10) Uani 0.208(13) 1 d D U P A 2
H12A_28 H 0.330659 0.020115 0.219939 0.064 Uiso 0.208(13) 1 calc R . P A 2
H12B_28 H 0.307007 0.025013 0.147965 0.064 Uiso 0.208(13) 1 calc R . P A 2
H12C_28 H 0.377848 0.046509 0.187028 0.064 Uiso 0.208(13) 1 calc R . P A 2
O1_31 O 0.681(2) 0.3647(8) 0.461(2) 0.0232(17) Uani 0.300(9) 1 d D U P B 2
C1_31 C 0.7018(9) 0.3037(12) 0.4586(8) 0.0250(13) Uani 0.300(9) 1 d D U P B 2
C2_31 C 0.7690(9) 0.3035(12) 0.4531(9) 0.043(5) Uani 0.300(9) 1 d D U P B 2
F1_31 F 0.7732(11) 0.3508(12) 0.4158(12) 0.055(6) Uani 0.300(9) 1 d D U P B 2
F2_31 F 0.783(2) 0.2479(16) 0.430(2) 0.054(9) Uani 0.300(9) 1 d D U P B 2
F3_31 F 0.8120(8) 0.3099(9) 0.5075(9) 0.061(6) Uani 0.300(9) 1 d D U P B 2
C3_31 C 0.7031(11) 0.2667(12) 0.5165(9) 0.049(6) Uani 0.300(9) 1 d D U P B 2
F4_31 F 0.6440(11) 0.2515(10) 0.5130(12) 0.078(7) Uani 0.300(9) 1 d D U P B 2
F5_31 F 0.7275(15) 0.3036(12) 0.5650(9) 0.068(7) Uani 0.300(9) 1 d D U P B 2
F6_31 F 0.739(2) 0.2132(15) 0.526(2) 0.074(12) Uani 0.300(9) 1 d D U P B 2
C4_31 C 0.6547(9) 0.2707(9) 0.4019(8) 0.034(4) Uani 0.300(9) 1 d D U P B 2
F7_31 F 0.5946(9) 0.2840(14) 0.3976(13) 0.051(6) Uani 0.300(9) 1 d D U P B 2
F8_31 F 0.661(3) 0.2060(11) 0.401(2) 0.049(8) Uani 0.300(9) 1 d D U P B 2
F9_31 F 0.6633(11) 0.2937(9) 0.3519(7) 0.054(5) Uani 0.300(9) 1 d D U P B 2
O1_30 O 0.158(2) 0.480(2) 0.3979(10) 0.0316(16) Uani 0.136(8) 1 d D U P C 2
C1_30 C 0.1611(13) 0.4814(13) 0.3422(12) 0.039(6) Uani 0.136(8) 1 d D U P C 2
C2_30 C 0.1239(16) 0.5418(15) 0.3084(12) 0.058(8) Uani 0.136(8) 1 d D U P C 2
F1_30 F 0.0674(19) 0.547(3) 0.3157(17) 0.078(12) Uani 0.136(8) 1 d D U P C 2
F2_30 F 0.108(2) 0.535(2) 0.2484(11) 0.062(12) Uani 0.136(8) 1 d D U P C 2
F3_30 F 0.157(3) 0.5968(18) 0.328(3) 0.11(2) Uani 0.136(8) 1 d D U P C 2
C3_30 C 0.2311(14) 0.4841(19) 0.3441(18) 0.070(10) Uani 0.136(8) 1 d D U P C 2
F4_30 F 0.2643(16) 0.432(2) 0.373(2) 0.054(11) Uani 0.136(8) 1 d D U P C 2
F5_30 F 0.261(2) 0.538(2) 0.372(3) 0.14(2) Uani 0.136(8) 1 d D U P C 2
F6_30 F 0.232(2) 0.485(4) 0.287(2) 0.087(17) Uani 0.136(8) 1 d D U P C 2
C4_30 C 0.1314(16) 0.4173(14) 0.3091(14) 0.048(7) Uani 0.136(8) 1 d D U P C 2
F7_30 F 0.172(2) 0.3669(15) 0.3245(13) 0.047(8) Uani 0.136(8) 1 d D U P C 2
F8_30 F 0.114(3) 0.425(2) 0.2495(13) 0.075(14) Uani 0.136(8) 1 d D U P C 2
F9_30 F 0.080(2) 0.400(3) 0.323(3) 0.0549(17) Uani 0.136(8) 1 d D U P C 2
C1_1 C 0.7956(3) 0.1115(3) 0.2207(3) 0.0287(13) Uani 1 1 d D U . . .
C2_1 C 0.8136(3) 0.1214(3) 0.1694(3) 0.0247(12) Uani 1 1 d D U . . .
C3_1 C 0.8031(3) 0.1824(3) 0.1398(3) 0.0269(13) Uani 1 1 d D U . . .
C4_1 C 0.7748(3) 0.2335(3) 0.1631(3) 0.0254(12) Uani 1 1 d D U . . .
C5_1 C 0.7544(3) 0.2215(3) 0.2116(3) 0.0255(12) Uani 1 1 d D U . . .
C6_1 C 0.7652(3) 0.1612(3) 0.2415(3) 0.0271(13) Uani 1 1 d D U . . .
C7_1 C 0.8068(4) 0.0454(4) 0.2508(4) 0.045(2) Uani 1 1 d D U . . .
H7A_1 H 0.793474 0.011341 0.220042 0.067 Uiso 1 1 calc GR . . . .
H7B_1 H 0.782070 0.041850 0.278012 0.067 Uiso 1 1 calc GR . . . .
H7C_1 H 0.852139 0.040330 0.273981 0.067 Uiso 1 1 calc GR . . . .
C8_1 C 0.8394(4) 0.0647(4) 0.1437(5) 0.045(2) Uani 1 1 d D U . . .
H8A_1 H 0.804070 0.036772 0.120315 0.068 Uiso 1 1 calc GR . . . .
H8B_1 H 0.868816 0.039463 0.176717 0.068 Uiso 1 1 calc GR . . . .
H8C_1 H 0.861893 0.081069 0.117440 0.068 Uiso 1 1 calc GR . . . .
C9_1 C 0.8129(4) 0.1892(5) 0.0793(4) 0.0426(19) Uani 1 1 d D U . . .
H9A_1 H 0.816890 0.145860 0.063538 0.064 Uiso 1 1 calc GR . . . .
H9B_1 H 0.851752 0.214185 0.084498 0.064 Uiso 1 1 calc GR . . . .
H9C_1 H 0.776395 0.211811 0.050907 0.064 Uiso 1 1 calc GR . . . .
C10_1 C 0.7654(5) 0.2991(4) 0.1332(4) 0.045(2) Uani 1 1 d D U . . .
H10A_1 H 0.793779 0.303432 0.109539 0.068 Uiso 1 1 calc GR . . . .
H10B_1 H 0.775139 0.333240 0.164035 0.068 Uiso 1 1 calc GR . . . .
H10C_1 H 0.721130 0.303457 0.106520 0.068 Uiso 1 1 calc GR . . . .
C11_1 C 0.7177(4) 0.2743(5) 0.2310(4) 0.045(2) Uani 1 1 d D U . . .
H11A_1 H 0.685242 0.292575 0.195343 0.068 Uiso 1 1 calc GR . . . .
H11B_1 H 0.747032 0.308771 0.252224 0.068 Uiso 1 1 calc GR . . . .
H11C_1 H 0.697087 0.255531 0.257919 0.068 Uiso 1 1 calc GR . . . .
C12_1 C 0.7435(5) 0.1510(5) 0.2947(4) 0.046(2) Uani 1 1 d D U . . .
H12A_1 H 0.759469 0.186453 0.323685 0.069 Uiso 1 1 calc GR . . . .
H12B_1 H 0.760011 0.109385 0.314059 0.069 Uiso 1 1 calc GR . . . .
H12C_1 H 0.696921 0.150421 0.281008 0.069 Uiso 1 1 calc GR . . . .
C1_2 C 0.9367(3) 0.2580(4) 0.3410(3) 0.0324(15) Uani 1 1 d D U . . .
C2_2 C 0.9734(3) 0.2091(3) 0.3247(3) 0.0291(14) Uani 1 1 d D U . . .
C3_2 C 0.9999(3) 0.2220(3) 0.2790(3) 0.0251(12) Uani 1 1 d D U . . .
C4_2 C 0.9881(3) 0.2830(3) 0.2491(3) 0.0295(14) Uani 1 1 d D U . . .
C5_2 C 0.9501(3) 0.3300(3) 0.2639(3) 0.0308(14) Uani 1 1 d D U . . .
C6_2 C 0.9255(3) 0.3173(4) 0.3099(3) 0.0332(15) Uani 1 1 d D U . . .
C7_2 C 0.9117(6) 0.2453(7) 0.3923(5) 0.068(3) Uani 1 1 d D U . . .
H7A_2 H 0.865169 0.243147 0.376474 0.103 Uiso 1 1 calc GR . . . .
H7B_2 H 0.925146 0.280576 0.421865 0.103 Uiso 1 1 calc GR . . . .
H7C_2 H 0.928757 0.203863 0.411735 0.103 Uiso 1 1 calc GR . . . .
C8_2 C 0.9859(5) 0.1457(5) 0.3589(5) 0.054(2) Uani 1 1 d D U . . .
H8A_2 H 0.999984 0.113012 0.335890 0.081 Uiso 1 1 calc GR . . . .
H8B_2 H 0.946781 0.130867 0.364818 0.081 Uiso 1 1 calc GR . . . .
H8C_2 H 1.019119 0.152153 0.398186 0.081 Uiso 1 1 calc GR . . . .
C9_2 C 1.0479(4) 0.1755(5) 0.2692(4) 0.045(2) Uani 1 1 d D U . . .
H9A_2 H 1.045169 0.176961 0.226848 0.068 Uiso 1 1 calc GR . . . .
H9B_2 H 1.038787 0.131171 0.279420 0.068 Uiso 1 1 calc GR . . . .
H9C_2 H 1.090775 0.188052 0.294970 0.068 Uiso 1 1 calc GR . . . .
C10_2 C 1.0199(5) 0.2972(5) 0.2027(4) 0.048(2) Uani 1 1 d D U . . .
H10A_2 H 1.032076 0.256171 0.188380 0.072 Uiso 1 1 calc GR . . . .
H10B_2 H 1.057964 0.323818 0.221164 0.072 Uiso 1 1 calc GR . . . .
H10C_2 H 0.990221 0.320816 0.168568 0.072 Uiso 1 1 calc GR . . . .
C11_2 C 0.9375(5) 0.3951(5) 0.2318(5) 0.057(3) Uani 1 1 d D U . . .
H11A_2 H 0.957964 0.396157 0.201081 0.086 Uiso 1 1 calc GR . . . .
H11B_2 H 0.954782 0.430046 0.261119 0.086 Uiso 1 1 calc GR . . . .
H11C_2 H 0.891524 0.401236 0.212613 0.086 Uiso 1 1 calc GR . . . .
C12_2 C 0.8846(5) 0.3687(6) 0.3252(6) 0.061(3) Uani 1 1 d D U . . .
H12A_2 H 0.865118 0.396408 0.289925 0.092 Uiso 1 1 calc GR . . . .
H12B_2 H 0.911110 0.395344 0.358769 0.092 Uiso 1 1 calc GR . . . .
H12C_2 H 0.851182 0.347420 0.336747 0.092 Uiso 1 1 calc GR . . . .
C1_3 C 0.0591(3) 0.1346(3) 0.7378(3) 0.0299(14) Uani 1 1 d D U . . .
C2_3 C 0.0878(3) 0.1235(3) 0.6942(3) 0.0325(14) Uani 1 1 d D U . . .
C3_3 C 0.0706(3) 0.1633(3) 0.6414(3) 0.0304(14) Uani 1 1 d D U . . .
C4_3 C 0.0238(3) 0.2122(3) 0.6331(3) 0.0309(14) Uani 1 1 d D U . . .
C5_3 C -0.0058(3) 0.2211(4) 0.6770(3) 0.0326(14) Uani 1 1 d D U . . .
C6_3 C 0.0111(3) 0.1820(4) 0.7286(3) 0.0307(14) Uani 1 1 d D U . . .
C7_3 C 0.0781(5) 0.0929(5) 0.7938(4) 0.047(2) Uani 1 1 d D U . . .
H7A_3 H 0.048595 0.056152 0.787707 0.070 Uiso 1 1 calc GR . . . .
H7B_3 H 0.076603 0.118977 0.828096 0.070 Uiso 1 1 calc GR . . . .
H7C_3 H 0.121379 0.076457 0.801954 0.070 Uiso 1 1 calc GR . . . .
C8_3 C 0.1323(6) 0.0663(5) 0.6989(6) 0.066(3) Uani 1 1 d D U . . .
H8A_3 H 0.136197 0.057933 0.659436 0.099 Uiso 1 1 calc GR . . . .
H8B_3 H 0.115060 0.027643 0.712291 0.099 Uiso 1 1 calc GR . . . .
H8C_3 H 0.174244 0.076503 0.728171 0.099 Uiso 1 1 calc GR . . . .
C9_3 C 0.0976(5) 0.1481(5) 0.5911(4) 0.050(2) Uani 1 1 d D U . . .
H9A_3 H 0.090234 0.185160 0.563485 0.075 Uiso 1 1 calc GR . . . .
H9B_3 H 0.076517 0.109390 0.568954 0.075 Uiso 1 1 calc GR . . . .
H9C_3 H 0.143436 0.139904 0.608868 0.075 Uiso 1 1 calc GR . . . .
C10_3 C 0.0025(5) 0.2542(5) 0.5766(4) 0.049(2) Uani 1 1 d D U . . .
H10A_3 H 0.028126 0.243702 0.551296 0.073 Uiso 1 1 calc GR . . . .
H10B_3 H 0.008162 0.300252 0.588045 0.073 Uiso 1 1 calc GR . . . .
H10C_3 H -0.042450 0.245758 0.554043 0.073 Uiso 1 1 calc GR . . . .
C11_3 C -0.0568(5) 0.2722(5) 0.6671(5) 0.056(3) Uani 1 1 d D U . . .
H11A_3 H -0.053501 0.303653 0.636996 0.084 Uiso 1 1 calc GR . . . .
H11B_3 H -0.051247 0.294821 0.705139 0.084 Uiso 1 1 calc GR . . . .
H11C_3 H -0.098745 0.251459 0.652669 0.084 Uiso 1 1 calc GR . . . .
C12_3 C -0.0224(5) 0.1897(5) 0.7734(4) 0.0450(19) Uani 1 1 d D U . . .
H12A_3 H -0.068317 0.185115 0.752934 0.067 Uiso 1 1 calc GR . . . .
H12B_3 H -0.013136 0.232793 0.792090 0.067 Uiso 1 1 calc GR . . . .
H12C_3 H -0.007561 0.156092 0.804571 0.067 Uiso 1 1 calc GR . . . .
C1_4 C 0.2335(4) 0.2334(4) 0.8510(3) 0.0370(16) Uani 1 1 d D U . . .
C2_4 C 0.2675(3) 0.2269(4) 0.8112(3) 0.0347(15) Uani 1 1 d D U . . .
C3_4 C 0.2543(3) 0.2688(3) 0.7608(3) 0.0256(13) Uani 1 1 d D U . . .
C4_4 C 0.2074(3) 0.3172(3) 0.7516(3) 0.0279(13) Uani 1 1 d D U . . .
C5_4 C 0.1712(3) 0.3215(3) 0.7907(3) 0.0310(14) Uani 1 1 d D U . . .
C6_4 C 0.1850(3) 0.2795(3) 0.8404(3) 0.0301(14) Uani 1 1 d D U . . .
C7_4 C 0.2506(7) 0.1896(7) 0.9056(5) 0.075(4) Uani 1 1 d D U . . .
H7A_4 H 0.253036 0.144414 0.893139 0.112 Uiso 1 1 calc GR . . . .
H7B_4 H 0.217918 0.193093 0.924624 0.112 Uiso 1 1 calc GR . . . .
H7C_4 H 0.291835 0.202693 0.934415 0.112 Uiso 1 1 calc GR . . . .
C8_4 C 0.3191(6) 0.1765(7) 0.8214(5) 0.073(4) Uani 1 1 d D U . . .
H8A_4 H 0.331961 0.173758 0.785645 0.109 Uiso 1 1 calc GR . . . .
H8B_4 H 0.303097 0.134109 0.828843 0.109 Uiso 1 1 calc GR . . . .
H8C_4 H 0.355860 0.188913 0.856399 0.109 Uiso 1 1 calc GR . . . .
C9_4 C 0.2938(4) 0.2642(5) 0.7197(4) 0.0408(18) Uani 1 1 d D U . . .
H9A_4 H 0.268884 0.242929 0.681882 0.061 Uiso 1 1 calc GR . . . .
H9B_4 H 0.332323 0.238744 0.739583 0.061 Uiso 1 1 calc GR . . . .
H9C_4 H 0.305821 0.308059 0.711081 0.061 Uiso 1 1 calc GR . . . .
C10_4 C 0.2008(7) 0.3682(5) 0.7034(5) 0.070(4) Uani 1 1 d D U . . .
H10A_4 H 0.234616 0.362355 0.686130 0.105 Uiso 1 1 calc GR . . . .
H10B_4 H 0.204194 0.411691 0.721353 0.105 Uiso 1 1 calc GR . . . .
H10C_4 H 0.159269 0.363639 0.671592 0.105 Uiso 1 1 calc GR . . . .
C11_4 C 0.1204(5) 0.3730(5) 0.7807(5) 0.058(3) Uani 1 1 d D U . . .
H11A_4 H 0.114741 0.395724 0.742746 0.086 Uiso 1 1 calc GR . . . .
H11B_4 H 0.133160 0.404191 0.814111 0.086 Uiso 1 1 calc GR . . . .
H11C_4 H 0.080170 0.352339 0.778860 0.086 Uiso 1 1 calc GR . . . .
C12_4 C 0.1498(5) 0.2867(6) 0.8851(5) 0.056(3) Uani 1 1 d D U . . .
H12A_4 H 0.114046 0.316902 0.868832 0.084 Uiso 1 1 calc GR . . . .
H12B_4 H 0.178889 0.303790 0.923317 0.084 Uiso 1 1 calc GR . . . .
H12C_4 H 0.133647 0.244183 0.892020 0.084 Uiso 1 1 calc GR . . . .
C1_5 C 0.4064(4) 0.6261(4) 0.3005(4) 0.0424(18) Uani 1 1 d D U . . .
C2_5 C 0.4367(4) 0.6378(4) 0.2576(4) 0.0374(16) Uani 1 1 d D U . . .
C3_5 C 0.4854(3) 0.6844(4) 0.2689(3) 0.0328(15) Uani 1 1 d D U . . .
C4_5 C 0.5051(4) 0.7187(4) 0.3233(3) 0.0344(15) Uani 1 1 d D U . . .
C5_5 C 0.4730(4) 0.7092(3) 0.3652(3) 0.0341(15) Uani 1 1 d D U . . .
C6_5 C 0.4252(4) 0.6627(3) 0.3543(4) 0.0376(16) Uani 1 1 d D U . . .
C7_5 C 0.3604(6) 0.5701(5) 0.2919(8) 0.085(5) Uani 1 1 d D U . . .
H7A_5 H 0.381332 0.534097 0.318461 0.127 Uiso 1 1 calc GR . . . .
H7B_5 H 0.346776 0.555524 0.249840 0.127 Uiso 1 1 calc GR . . . .
H7C_5 H 0.323216 0.584357 0.301744 0.127 Uiso 1 1 calc GR . . . .
C8_5 C 0.4176(6) 0.5992(6) 0.2001(5) 0.065(3) Uani 1 1 d D U . . .
H8A_5 H 0.452702 0.570549 0.200104 0.098 Uiso 1 1 calc GR . . . .
H8B_5 H 0.407618 0.628959 0.165631 0.098 Uiso 1 1 calc GR . . . .
H8C_5 H 0.380044 0.572867 0.196956 0.098 Uiso 1 1 calc GR . . . .
C9_5 C 0.5180(5) 0.6963(6) 0.2227(4) 0.055(2) Uani 1 1 d D U . . .
H9A_5 H 0.564179 0.696570 0.242986 0.083 Uiso 1 1 calc GR . . . .
H9B_5 H 0.504297 0.738344 0.203005 0.083 Uiso 1 1 calc GR . . . .
H9C_5 H 0.506413 0.661562 0.192453 0.083 Uiso 1 1 calc GR . . . .
C10_5 C 0.5596(5) 0.7664(6) 0.3368(5) 0.060(3) Uani 1 1 d D U . . .
H10A_5 H 0.560197 0.793984 0.370908 0.090 Uiso 1 1 calc GR . . . .
H10B_5 H 0.554244 0.793642 0.301320 0.090 Uiso 1 1 calc GR . . . .
H10C_5 H 0.599862 0.742469 0.347008 0.090 Uiso 1 1 calc GR . . . .
C11_5 C 0.4941(6) 0.7477(6) 0.4238(4) 0.059(3) Uani 1 1 d D U . . .
H11A_5 H 0.457675 0.754552 0.437285 0.089 Uiso 1 1 calc GR . . . .
H11B_5 H 0.511143 0.789869 0.417186 0.089 Uiso 1 1 calc GR . . . .
H11C_5 H 0.527219 0.723377 0.454658 0.089 Uiso 1 1 calc GR . . . .
C12_5 C 0.3954(6) 0.6477(7) 0.4023(6) 0.082(5) Uani 1 1 d D U . . .
H12A_5 H 0.418348 0.671365 0.439391 0.123 Uiso 1 1 calc GR . . . .
H12B_5 H 0.398001 0.600830 0.410512 0.123 Uiso 1 1 calc GR . . . .
H12C_5 H 0.350715 0.661253 0.387803 0.123 Uiso 1 1 calc GR . . . .
C1_6 C 0.3103(3) 0.7812(4) 0.1550(3) 0.0299(14) Uani 1 1 d D U . . .
C2_6 C 0.2584(3) 0.7382(4) 0.1431(3) 0.0297(13) Uani 1 1 d D U . . .
C3_6 C 0.2235(3) 0.7353(4) 0.1828(3) 0.0290(13) Uani 1 1 d D U . . .
C4_6 C 0.2401(3) 0.7759(3) 0.2345(3) 0.0263(13) Uani 1 1 d D U . . .
C5_6 C 0.2904(3) 0.8204(3) 0.2454(3) 0.0270(13) Uani 1 1 d D U . . .
C6_6 C 0.3264(3) 0.8233(3) 0.2055(3) 0.0294(13) Uani 1 1 d D U . . .
C7_6 C 0.3460(5) 0.7841(5) 0.1108(5) 0.052(2) Uani 1 1 d D U . . .
H7A_6 H 0.378563 0.818192 0.123211 0.079 Uiso 1 1 calc GR . . . .
H7B_6 H 0.316237 0.793975 0.070443 0.079 Uiso 1 1 calc GR . . . .
H7C_6 H 0.366438 0.742032 0.110101 0.079 Uiso 1 1 calc GR . . . .
C8_6 C 0.2396(5) 0.6954(5) 0.0882(4) 0.052(2) Uani 1 1 d D U . . .
H8A_6 H 0.238356 0.649952 0.100271 0.078 Uiso 1 1 calc GR . . . .
H8B_6 H 0.270653 0.700113 0.067416 0.078 Uiso 1 1 calc GR . . . .
H8C_6 H 0.197394 0.708319 0.060935 0.078 Uiso 1 1 calc GR . . . .
C9_6 C 0.1664(4) 0.6910(5) 0.1689(4) 0.049(2) Uani 1 1 d D U . . .
H9A_6 H 0.180569 0.645595 0.173170 0.074 Uiso 1 1 calc GR . . . .
H9B_6 H 0.138060 0.698689 0.127439 0.074 Uiso 1 1 calc GR . . . .
H9C_6 H 0.143592 0.700060 0.196911 0.074 Uiso 1 1 calc GR . . . .
C10_6 C 0.2014(4) 0.7717(5) 0.2768(4) 0.0407(18) Uani 1 1 d D U . . .
H10A_6 H 0.225839 0.790882 0.315857 0.061 Uiso 1 1 calc GR . . . .
H10B_6 H 0.192344 0.725937 0.282482 0.061 Uiso 1 1 calc GR . . . .
H10C_6 H 0.161379 0.795441 0.259279 0.061 Uiso 1 1 calc GR . . . .
C11_6 C 0.3015(5) 0.8706(5) 0.2949(4) 0.051(2) Uani 1 1 d D U . . .
H11A_6 H 0.276018 0.859671 0.320170 0.076 Uiso 1 1 calc GR . . . .
H11B_6 H 0.289097 0.913705 0.276884 0.076 Uiso 1 1 calc GR . . . .
H11C_6 H 0.346701 0.871109 0.319686 0.076 Uiso 1 1 calc GR . . . .
C12_6 C 0.3787(5) 0.8725(5) 0.2134(6) 0.060(3) Uani 1 1 d D U . . .
H12A_6 H 0.386421 0.896029 0.251404 0.089 Uiso 1 1 calc GR . . . .
H12B_6 H 0.365841 0.903463 0.179764 0.089 Uiso 1 1 calc GR . . . .
H12C_6 H 0.417650 0.850159 0.214150 0.089 Uiso 1 1 calc GR . . . .
C1_8 C 0.4969(3) 0.2317(4) 0.2759(3) 0.0285(13) Uani 1 1 d D U . . .
C2_8 C 0.4729(3) 0.2082(4) 0.3205(3) 0.0339(15) Uani 1 1 d D U . . .
C3_8 C 0.4386(3) 0.2507(4) 0.3457(3) 0.0349(15) Uani 1 1 d D U . . .
C4_8 C 0.4250(3) 0.3150(4) 0.3233(3) 0.0332(15) Uani 1 1 d D U . . .
C5_8 C 0.4472(3) 0.3377(4) 0.2780(3) 0.0333(15) Uani 1 1 d D U . . .
C6_8 C 0.4841(3) 0.2960(4) 0.2547(3) 0.0310(14) Uani 1 1 d D U . . .
C7_8 C 0.5442(4) 0.1906(4) 0.2575(4) 0.0432(19) Uani 1 1 d D U . . .
H7A_8 H 0.586313 0.210956 0.272690 0.065 Uiso 1 1 calc GR . . . .
H7B_8 H 0.530273 0.187778 0.213442 0.065 Uiso 1 1 calc GR . . . .
H7C_8 H 0.546334 0.146852 0.274551 0.065 Uiso 1 1 calc GR . . . .
C8_8 C 0.4857(5) 0.1383(4) 0.3423(4) 0.051(2) Uani 1 1 d D U . . .
H8A_8 H 0.521278 0.137180 0.380570 0.076 Uiso 1 1 calc GR . . . .
H8B_8 H 0.496533 0.112375 0.312181 0.076 Uiso 1 1 calc GR . . . .
H8C_8 H 0.447662 0.120120 0.348115 0.076 Uiso 1 1 calc GR . . . .
C9_8 C 0.4170(5) 0.2270(7) 0.3969(4) 0.061(3) Uani 1 1 d D U . . .
H9A_8 H 0.409297 0.264482 0.419234 0.092 Uiso 1 1 calc GR . . . .
H9B_8 H 0.450128 0.199410 0.424214 0.092 Uiso 1 1 calc GR . . . .
H9C_8 H 0.377655 0.201818 0.380287 0.092 Uiso 1 1 calc GR . . . .
C10_8 C 0.3850(4) 0.3589(6) 0.3476(5) 0.056(3) Uani 1 1 d D U . . .
H10A_8 H 0.362184 0.332630 0.368430 0.084 Uiso 1 1 calc GR . . . .
H10B_8 H 0.354205 0.382463 0.314185 0.084 Uiso 1 1 calc GR . . . .
H10C_8 H 0.412549 0.390196 0.375987 0.084 Uiso 1 1 calc GR . . . .
C11_8 C 0.4334(4) 0.4083(4) 0.2587(4) 0.0438(19) Uani 1 1 d D U . . .
H11A_8 H 0.448801 0.436632 0.294127 0.066 Uiso 1 1 calc GR . . . .
H11B_8 H 0.387502 0.414320 0.239214 0.066 Uiso 1 1 calc GR . . . .
H11C_8 H 0.455188 0.419534 0.230189 0.066 Uiso 1 1 calc GR . . . .
C12_8 C 0.5163(4) 0.3228(5) 0.2119(4) 0.0407(18) Uani 1 1 d D U . . .
H12A_8 H 0.561568 0.329848 0.234028 0.061 Uiso 1 1 calc GR . . . .
H12B_8 H 0.496385 0.364249 0.194927 0.061 Uiso 1 1 calc GR . . . .
H12C_8 H 0.511460 0.291650 0.179178 0.061 Uiso 1 1 calc GR . . . .
C1_7 C 0.2994(5) 0.1148(4) 0.2200(5) 0.031(2) Uani 0.792(13) 1 d D U P A 1
C2_7 C 0.2701(5) 0.1648(5) 0.2408(4) 0.030(2) Uani 0.792(13) 1 d D U P A 1
C3_7 C 0.2584(4) 0.2255(4) 0.2103(4) 0.0243(19) Uani 0.792(13) 1 d D U P A 1
C4_7 C 0.2752(5) 0.2349(5) 0.1586(4) 0.0265(18) Uani 0.792(13) 1 d D U P A 1
C5_7 C 0.3031(6) 0.1825(6) 0.1365(4) 0.030(2) Uani 0.792(13) 1 d D U P A 1
C6_7 C 0.3170(5) 0.1236(5) 0.1690(5) 0.033(2) Uani 0.792(13) 1 d D U P A 1
C7_7 C 0.3093(7) 0.0486(7) 0.2509(8) 0.069(5) Uani 0.792(13) 1 d D U P A 1
H7A_7 H 0.354897 0.040288 0.269884 0.103 Uiso 0.792(13) 1 calc GR . P A 1
H7B_7 H 0.290402 0.014691 0.220855 0.103 Uiso 0.792(13) 1 calc GR . P A 1
H7C_7 H 0.288786 0.048112 0.281639 0.103 Uiso 0.792(13) 1 calc GR . P A 1
C8_7 C 0.2480(7) 0.1554(9) 0.2949(5) 0.063(4) Uani 0.792(13) 1 d D U P A 1
H8A_7 H 0.261201 0.112318 0.312597 0.095 Uiso 0.792(13) 1 calc GR . P A 1
H8B_7 H 0.201594 0.158872 0.281781 0.095 Uiso 0.792(13) 1 calc GR . P A 1
H8C_7 H 0.267184 0.189000 0.325137 0.095 Uiso 0.792(13) 1 calc GR . P A 1
C9_7 C 0.2276(6) 0.2803(7) 0.2327(6) 0.056(4) Uani 0.792(13) 1 d D U P A 1
H9A_7 H 0.185083 0.288489 0.203599 0.083 Uiso 0.792(13) 1 calc GR . P A 1
H9B_7 H 0.253591 0.319726 0.237204 0.083 Uiso 0.792(13) 1 calc GR . P A 1
H9C_7 H 0.224228 0.268508 0.271716 0.083 Uiso 0.792(13) 1 calc GR . P A 1
C10_7 C 0.2553(6) 0.2958(7) 0.1213(8) 0.067(5) Uani 0.792(13) 1 d D U P A 1
H10A_7 H 0.264035 0.333885 0.147902 0.100 Uiso 0.792(13) 1 calc GR . P A 1
H10B_7 H 0.209638 0.293795 0.098287 0.100 Uiso 0.792(13) 1 calc GR . P A 1
H10C_7 H 0.279174 0.299412 0.093398 0.100 Uiso 0.792(13) 1 calc GR . P A 1
C11_7 C 0.3109(6) 0.1859(10) 0.0750(5) 0.068(5) Uani 0.792(13) 1 d D U P A 1
H11A_7 H 0.302164 0.230251 0.059167 0.102 Uiso 0.792(13) 1 calc GR . P A 1
H11B_7 H 0.281074 0.155638 0.047355 0.102 Uiso 0.792(13) 1 calc GR . P A 1
H11C_7 H 0.354561 0.173844 0.078830 0.102 Uiso 0.792(13) 1 calc GR . P A 1
C12_7 C 0.3475(7) 0.0680(7) 0.1475(9) 0.076(6) Uani 0.792(13) 1 d D U P A 1
H12A_7 H 0.342936 0.074854 0.105048 0.114 Uiso 0.792(13) 1 calc GR . P A 1
H12B_7 H 0.326773 0.027133 0.151543 0.114 Uiso 0.792(13) 1 calc GR . P A 1
H12C_7 H 0.392811 0.065866 0.171736 0.114 Uiso 0.792(13) 1 calc GR . P A 1
O1_13 O 0.6311(11) 0.4868(12) 0.4767(13) 0.023(6) Uani 0.577(12) 1 d D U P B 2
C1_13 C 0.5862(6) 0.4856(6) 0.5034(6) 0.025(3) Uani 0.577(12) 1 d D U P B 2
C2_13 C 0.5389(6) 0.5417(6) 0.4775(5) 0.037(3) Uani 0.577(12) 1 d D U P B 2
F1_13 F 0.5675(15) 0.5967(11) 0.4718(11) 0.056(2) Uani 0.577(12) 1 d D U P B 2
F2_13 F 0.5045(7) 0.5542(9) 0.5142(8) 0.046(3) Uani 0.577(12) 1 d D U P B 2
F3_13 F 0.4981(6) 0.5280(9) 0.4231(5) 0.066(4) Uani 0.577(12) 1 d D U P B 2
C3_13 C 0.5486(6) 0.4204(6) 0.4905(6) 0.045(3) Uani 0.577(12) 1 d D U P B 2
F4_13 F 0.5823(6) 0.3727(5) 0.5270(7) 0.057(3) Uani 0.577(12) 1 d D U P B 2
F5_13 F 0.5378(16) 0.4026(12) 0.4334(10) 0.055(6) Uani 0.577(12) 1 d D U P B 2
F6_13 F 0.4932(7) 0.4222(8) 0.4997(9) 0.046(3) Uani 0.577(12) 1 d D U P B 2
C4_13 C 0.6165(5) 0.4951(7) 0.5724(5) 0.036(3) Uani 0.577(12) 1 d D U P B 2
F7_13 F 0.6695(8) 0.4594(13) 0.5936(15) 0.0459(17) Uani 0.577(12) 1 d D U P B 2
F8_13 F 0.5785(13) 0.4789(11) 0.6040(12) 0.049(4) Uani 0.577(12) 1 d D U P B 2
F9_13 F 0.6333(6) 0.5566(6) 0.5869(6) 0.054(3) Uani 0.577(12) 1 d D U P B 2
O1_27 O 0.1456(13) 0.4701(19) 0.5058(14) 0.048(3) Uani 0.503(11) 1 d D U P C 2
C1_27 C 0.0892(9) 0.4950(8) 0.5034(7) 0.0407(18) Uani 0.503(11) 1 d D U P C 2
C2_27 C 0.0323(7) 0.4516(8) 0.4677(7) 0.047(3) Uani 0.503(11) 1 d D U P C 2
F1_27 F 0.0367(17) 0.4352(11) 0.4143(9) 0.056(6) Uani 0.503(11) 1 d D U P C 2
F2_27 F -0.0235(11) 0.4835(19) 0.455(2) 0.059(2) Uani 0.503(11) 1 d D U P C 2
F3_27 F 0.0279(9) 0.3986(7) 0.4969(10) 0.096(7) Uani 0.503(11) 1 d D U P C 2
C3_27 C 0.0919(8) 0.5025(9) 0.5697(7) 0.059(5) Uani 0.503(11) 1 d D U P C 2
F4_27 F 0.1287(6) 0.5538(9) 0.5967(6) 0.089(6) Uani 0.503(11) 1 d D U P C 2
F5_27 F 0.1157(11) 0.4487(11) 0.6001(9) 0.103(8) Uani 0.503(11) 1 d D U P C 2
F6_27 F 0.0350(13) 0.5122(18) 0.575(2) 0.0585(19) Uani 0.503(11) 1 d D U P C 2
C4_27 C 0.0798(7) 0.5652(8) 0.4762(7) 0.055(4) Uani 0.503(11) 1 d D U P C 2
F7_27 F 0.1348(10) 0.5963(14) 0.4927(13) 0.105(9) Uani 0.503(11) 1 d D U P C 2
F8_27 F 0.0402(14) 0.6003(19) 0.4965(16) 0.066(3) Uani 0.503(11) 1 d D U P C 2
F9_27 F 0.0572(6) 0.5623(7) 0.4177(6) 0.058(3) Uani 0.503(11) 1 d D U P C 2
O1_25 O 0.1882(19) 0.3663(6) 0.4524(15) 0.0410(16) Uani 0.514(11) 1 d D U P C 2
C1_25 C 0.1965(7) 0.3040(9) 0.4706(7) 0.0335(15) Uani 0.514(11) 1 d D U P C 2
C2_25 C 0.2592(7) 0.2761(7) 0.4679(7) 0.045(3) Uani 0.514(11) 1 d D U P C 2
F1_25 F 0.2696(8) 0.2939(8) 0.4179(7) 0.057(4) Uani 0.514(11) 1 d D U P C 2
F2_25 F 0.2593(13) 0.2110(8) 0.4679(13) 0.063(5) Uani 0.514(11) 1 d D U P C 2
F3_25 F 0.3087(6) 0.2956(6) 0.5141(7) 0.069(4) Uani 0.514(11) 1 d D U P C 2
C3_25 C 0.1955(8) 0.2974(6) 0.5372(7) 0.050(4) Uani 0.514(11) 1 d D U P C 2
F4_25 F 0.1366(8) 0.3027(7) 0.5377(8) 0.078(4) Uani 0.514(11) 1 d D U P C 2
F5_25 F 0.2297(9) 0.3456(5) 0.5703(7) 0.064(5) Uani 0.514(11) 1 d D U P C 2
F6_25 F 0.2168(10) 0.2412(5) 0.5624(9) 0.053(4) Uani 0.514(11) 1 d D U P C 2
C4_25 C 0.1407(8) 0.2632(9) 0.4283(8) 0.070(5) Uani 0.514(11) 1 d D U P C 2
F7_25 F 0.0852(9) 0.2962(12) 0.4162(9) 0.084(4) Uani 0.514(11) 1 d D U P C 2
F8_25 F 0.1377(18) 0.2052(10) 0.4530(16) 0.133(11) Uani 0.514(11) 1 d D U P C 2
F9_25 F 0.1471(9) 0.2512(8) 0.3758(6) 0.110(6) Uani 0.514(11) 1 d D U P C 2
O1_24 O 0.186(2) 0.3674(7) 0.4487(16) 0.0410(16) Uani 0.486(11) 1 d D U P C 1
C1_24 C 0.1937(7) 0.3043(9) 0.4654(7) 0.0335(15) Uani 0.486(11) 1 d D U P C 1
C2_24 C 0.1261(8) 0.2737(9) 0.4462(8) 0.063(5) Uani 0.486(11) 1 d D U P C 1
F1_24 F 0.0948(7) 0.2912(7) 0.4826(8) 0.076(4) Uani 0.486(11) 1 d D U P C 1
F2_24 F 0.1277(14) 0.2078(8) 0.4485(10) 0.071(5) Uani 0.486(11) 1 d D U P C 1
F3_24 F 0.0913(10) 0.2926(13) 0.3892(8) 0.084(4) Uani 0.486(11) 1 d D U P C 1
C3_24 C 0.2369(10) 0.2715(9) 0.4351(9) 0.069(5) Uani 0.486(11) 1 d D U P C 1
F4_24 F 0.2901(11) 0.3063(12) 0.4459(13) 0.111(8) Uani 0.486(11) 1 d D U P C 1
F5_24 F 0.2044(13) 0.2648(13) 0.3775(7) 0.139(9) Uani 0.486(11) 1 d D U P C 1
F6_24 F 0.2554(19) 0.2116(11) 0.4549(18) 0.103(11) Uani 0.486(11) 1 d D U P C 1
C4_24 C 0.2250(8) 0.2963(10) 0.5347(7) 0.063(5) Uani 0.486(11) 1 d D U P C 1
F7_24 F 0.2878(7) 0.3080(8) 0.5536(9) 0.088(6) Uani 0.486(11) 1 d D U P C 1
F8_24 F 0.2149(17) 0.2384(12) 0.5541(14) 0.118(10) Uani 0.486(11) 1 d D U P C 1
F9_24 F 0.1982(13) 0.3385(14) 0.5623(9) 0.123(10) Uani 0.486(11) 1 d D U P C 1
O1_20 O 0.52966(19) 0.4746(2) 0.01902(19) 0.0220(9) Uani 1 1 d D U . . .
C1_20 C 0.5932(3) 0.4659(3) 0.0353(3) 0.0237(12) Uani 1 1 d D U . . .
C2_20 C 0.6095(3) 0.4129(3) -0.0047(3) 0.0271(13) Uani 1 1 d D U . . .
F1_20 F 0.5685(2) 0.3639(2) -0.0151(2) 0.0423(11) Uani 1 1 d D U . . .
F2_20 F 0.6687(2) 0.3899(2) 0.0207(2) 0.0356(10) Uani 1 1 d D U . . .
F3_20 F 0.6050(2) 0.4370(2) -0.05869(19) 0.0380(10) Uani 1 1 d D U . . .
C3_20 C 0.6250(3) 0.5300(3) 0.0274(4) 0.0375(16) Uani 1 1 d D U . . .
F4_20 F 0.6266(3) 0.5719(3) 0.0716(3) 0.0613(16) Uani 1 1 d D U . . .
F5_20 F 0.5929(2) 0.5594(2) -0.0243(3) 0.0492(13) Uani 1 1 d D U . . .
F6_20 F 0.6854(2) 0.5233(3) 0.0296(3) 0.0534(14) Uani 1 1 d D U . . .
C4_20 C 0.6183(3) 0.4437(4) 0.1019(3) 0.0400(17) Uani 1 1 d D U . . .
F7_20 F 0.5914(3) 0.4777(3) 0.1346(2) 0.0589(16) Uani 1 1 d D U . . .
F8_20 F 0.6819(2) 0.4511(3) 0.1268(2) 0.0517(14) Uani 1 1 d D U . . .
F9_20 F 0.6052(3) 0.3805(3) 0.1069(2) 0.0505(13) Uani 1 1 d D U . . .
O1_15 O -0.0642(2) 0.4948(2) -0.11164(19) 0.0251(9) Uani 1 1 d D U . . .
C1_15 C -0.0591(3) 0.4599(3) -0.1582(3) 0.0238(12) Uani 1 1 d D U . . .
C2_15 C -0.0545(4) 0.3857(3) -0.1456(3) 0.0346(15) Uani 1 1 d D U . . .
F1_15 F -0.0161(2) 0.3734(2) -0.08971(19) 0.0404(11) Uani 1 1 d D U . . .
F2_15 F -0.0321(3) 0.3528(2) -0.1829(2) 0.0463(12) Uani 1 1 d D U . . .
F3_15 F -0.1120(3) 0.3615(2) -0.1516(2) 0.0456(11) Uani 1 1 d D U . . .
C3_15 C -0.1178(3) 0.4751(4) -0.2144(3) 0.0353(15) Uani 1 1 d D U . . .
F4_15 F -0.1143(2) 0.5345(2) -0.2364(2) 0.0422(11) Uani 1 1 d D U . . .
F5_15 F -0.1708(2) 0.4736(3) -0.2006(2) 0.0466(12) Uani 1 1 d D U . . .
F6_15 F -0.1246(3) 0.4315(3) -0.2586(2) 0.0478(12) Uani 1 1 d D U . . .
C4_15 C 0.0016(3) 0.4822(3) -0.1716(3) 0.0312(14) Uani 1 1 d D U . . .
F7_15 F 0.0084(2) 0.5467(2) -0.1671(2) 0.0401(10) Uani 1 1 d D U . . .
F8_15 F 0.0008(3) 0.4649(3) -0.2269(2) 0.0444(11) Uani 1 1 d D U . . .
F9_15 F 0.0539(2) 0.4562(2) -0.1320(2) 0.0384(10) Uani 1 1 d D U . . .
O1_12 O 0.6315(14) 0.4853(17) 0.4785(17) 0.022(8) Uani 0.423(12) 1 d D U P B 1
C1_12 C 0.5855(8) 0.4856(7) 0.5038(7) 0.024(4) Uani 0.423(12) 1 d D U P B 1
C2_12 C 0.5238(6) 0.4539(8) 0.4607(6) 0.032(3) Uani 0.423(12) 1 d D U P B 1
F1_12 F 0.4926(8) 0.4948(8) 0.4171(7) 0.048(4) Uani 0.423(12) 1 d D U P B 1
F2_12 F 0.4829(8) 0.4392(9) 0.4893(10) 0.037(4) Uani 0.423(12) 1 d D U P B 1
F3_12 F 0.536(2) 0.3991(14) 0.4365(13) 0.044(7) Uani 0.423(12) 1 d D U P B 1
C3_12 C 0.6078(7) 0.4481(8) 0.5647(6) 0.034(3) Uani 0.423(12) 1 d D U P B 1
F4_12 F 0.6682(11) 0.4622(17) 0.596(2) 0.0459(17) Uani 0.423(12) 1 d D U P B 1
F5_12 F 0.6030(8) 0.3836(7) 0.5550(7) 0.046(4) Uani 0.423(12) 1 d D U P B 1
F6_12 F 0.5725(19) 0.4615(16) 0.5991(17) 0.049(4) Uani 0.423(12) 1 d D U P B 1
C4_12 C 0.5712(6) 0.5573(7) 0.5156(7) 0.036(3) Uani 0.423(12) 1 d D U P B 1
F7_12 F 0.6182(7) 0.5805(8) 0.5635(7) 0.049(4) Uani 0.423(12) 1 d D U P B 1
F8_12 F 0.5169(7) 0.5669(11) 0.5255(10) 0.038(4) Uani 0.423(12) 1 d D U P B 1
F9_12 F 0.568(2) 0.5930(16) 0.4670(13) 0.056(2) Uani 0.423(12) 1 d D U P B 1
O1_11 O 0.6786(10) 0.3648(4) 0.4659(10) 0.0232(17) Uani 0.700(9) 1 d D U P B 1
C1_11 C 0.6976(5) 0.3031(6) 0.4617(4) 0.0250(13) Uani 0.700(9) 1 d D U P B 1
C2_11 C 0.6368(5) 0.2636(5) 0.4256(5) 0.038(2) Uani 0.700(9) 1 d D U P B 1
F1_11 F 0.6010(3) 0.2500(4) 0.4593(4) 0.0476(19) Uani 0.700(9) 1 d D U P B 1
F2_11 F 0.6508(11) 0.2062(6) 0.4062(9) 0.054(4) Uani 0.700(9) 1 d D U P B 1
F3_11 F 0.6001(5) 0.2973(6) 0.3781(5) 0.050(3) Uani 0.700(9) 1 d D U P B 1
C3_11 C 0.7465(6) 0.2998(5) 0.4280(5) 0.038(2) Uani 0.700(9) 1 d D U P B 1
F4_11 F 0.7900(5) 0.3469(5) 0.4471(5) 0.050(2) Uani 0.700(9) 1 d D U P B 1
F5_11 F 0.7176(5) 0.3087(4) 0.3688(3) 0.058(2) Uani 0.700(9) 1 d D U P B 1
F6_11 F 0.7765(11) 0.2414(7) 0.4358(10) 0.054(4) Uani 0.700(9) 1 d D U P B 1
C4_11 C 0.7273(5) 0.2727(6) 0.5254(5) 0.033(2) Uani 0.700(9) 1 d D U P B 1
F7_11 F 0.7872(3) 0.2946(3) 0.5511(4) 0.047(2) Uani 0.700(9) 1 d D U P B 1
F8_11 F 0.7288(7) 0.2069(6) 0.5233(7) 0.042(3) Uani 0.700(9) 1 d D U P B 1
F9_11 F 0.6949(5) 0.2891(5) 0.5607(4) 0.044(2) Uani 0.700(9) 1 d D U P B 1
O1_21 O 0.3972(2) 0.4718(2) -0.0151(2) 0.0286(10) Uani 1 1 d D U . . .
C1_21 C 0.3742(3) 0.4236(3) 0.0103(3) 0.0326(14) Uani 1 1 d D U . . .
C2_21 C 0.3049(4) 0.4101(5) -0.0303(4) 0.050(2) Uani 1 1 d D U . . .
F1_21 F 0.2736(3) 0.4640(4) -0.0503(3) 0.076(2) Uani 1 1 d D U . . .
F2_21 F 0.2720(3) 0.3764(3) -0.0020(3) 0.0640(17) Uani 1 1 d D U . . .
F3_21 F 0.3050(4) 0.3758(4) -0.0794(3) 0.080(2) Uani 1 1 d D U . . .
C3_21 C 0.4142(4) 0.3603(4) 0.0163(4) 0.053(2) Uani 1 1 d D U . . .
F4_21 F 0.4669(3) 0.3632(3) 0.0648(3) 0.0647(17) Uani 1 1 d D U . . .
F5_21 F 0.4300(3) 0.3512(3) -0.0328(3) 0.0611(16) Uani 1 1 d D U . . .
F6_21 F 0.3810(3) 0.3079(3) 0.0234(4) 0.076(2) Uani 1 1 d D U . . .
C4_21 C 0.3759(4) 0.4451(5) 0.0739(4) 0.054(2) Uani 1 1 d D U . . .
F7_21 F 0.4309(3) 0.4726(3) 0.1043(2) 0.0611(16) Uani 1 1 d D U . . .
F8_21 F 0.3666(3) 0.3953(4) 0.1064(3) 0.0719(19) Uani 1 1 d D U . . .
F9_21 F 0.3295(3) 0.4890(4) 0.0690(4) 0.076(2) Uani 1 1 d D U . . .
O1_19 O 0.4597(2) 0.4681(3) -0.10314(19) 0.0268(10) Uani 1 1 d D U . . .
C1_19 C 0.4343(3) 0.4645(4) -0.1628(3) 0.0308(14) Uani 1 1 d D U . . .
C2_19 C 0.3680(4) 0.4984(6) -0.1876(3) 0.061(2) Uani 1 1 d D U . . .
F1_19 F 0.3346(3) 0.4832(5) -0.1528(3) 0.086(3) Uani 1 1 d D U . . .
F2_19 F 0.3353(3) 0.4778(5) -0.2436(2) 0.076(2) Uani 1 1 d D U . . .
F3_19 F 0.3743(3) 0.5639(4) -0.1869(3) 0.077(2) Uani 1 1 d D U . . .
C3_19 C 0.4789(4) 0.5002(4) -0.1917(3) 0.0382(16) Uani 1 1 d D U . . .
F4_19 F 0.5310(2) 0.4653(3) -0.1845(2) 0.0479(12) Uani 1 1 d D U . . .
F5_19 F 0.4988(3) 0.5568(2) -0.1635(2) 0.0499(12) Uani 1 1 d D U . . .
F6_19 F 0.4518(3) 0.5138(3) -0.2503(2) 0.0542(14) Uani 1 1 d D U . . .
C4_19 C 0.4295(5) 0.3932(4) -0.1814(4) 0.053(2) Uani 1 1 d D U . . .
F7_19 F 0.4826(4) 0.3598(3) -0.1510(2) 0.0620(16) Uani 1 1 d D U . . .
F8_19 F 0.4204(4) 0.3849(3) -0.2412(2) 0.0695(19) Uani 1 1 d D U . . .
F9_19 F 0.3796(4) 0.3650(4) -0.1712(3) 0.087(3) Uani 1 1 d D U . . .
O1_26 O 0.1474(13) 0.4777(19) 0.5053(14) 0.048(3) Uani 0.497(11) 1 d D U P C 1
C1_26 C 0.0916(9) 0.5035(8) 0.5053(6) 0.0407(18) Uani 0.497(11) 1 d D U P C 1
C2_26 C 0.0779(8) 0.4750(7) 0.5605(7) 0.040(3) Uani 0.497(11) 1 d D U P C 1
F1_26 F 0.0614(8) 0.4134(6) 0.5536(9) 0.076(5) Uani 0.497(11) 1 d D U P C 1
F2_26 F 0.0333(13) 0.5082(18) 0.574(2) 0.0585(19) Uani 0.497(11) 1 d D U P C 1
F3_26 F 0.1296(9) 0.4759(8) 0.6094(7) 0.049(4) Uani 0.497(11) 1 d D U P C 1
C3_26 C 0.0992(7) 0.5786(7) 0.5126(7) 0.042(3) Uani 0.497(11) 1 d D U P C 1
F4_26 F 0.1294(10) 0.6020(9) 0.4771(8) 0.056(5) Uani 0.497(11) 1 d D U P C 1
F5_26 F 0.1352(5) 0.5955(6) 0.5678(5) 0.051(3) Uani 0.497(11) 1 d D U P C 1
F6_26 F 0.0435(13) 0.6096(19) 0.5005(16) 0.066(3) Uani 0.497(11) 1 d D U P C 1
C4_26 C 0.0358(7) 0.4864(8) 0.4471(6) 0.047(4) Uani 0.497(11) 1 d D U P C 1
F7_26 F 0.0341(7) 0.5279(9) 0.4032(5) 0.071(4) Uani 0.497(11) 1 d D U P C 1
F8_26 F -0.0214(11) 0.4901(19) 0.454(2) 0.059(2) Uani 0.497(11) 1 d D U P C 1
F9_26 F 0.0434(17) 0.4261(10) 0.4302(11) 0.070(7) Uani 0.497(11) 1 d D U P C 1
O1_23 O 0.1754(3) 0.4906(4) 0.4005(3) 0.0316(16) Uani 0.864(8) 1 d D U P C 1
C1_23 C 0.1702(4) 0.4960(4) 0.3419(3) 0.0265(16) Uani 0.864(8) 1 d D U P C 1
C2_23 C 0.2227(4) 0.4567(4) 0.3281(4) 0.039(2) Uani 0.864(8) 1 d D U P C 1
F1_23 F 0.2783(3) 0.4638(4) 0.3715(3) 0.0502(17) Uani 0.864(8) 1 d D U P C 1
F2_23 F 0.2305(5) 0.4740(5) 0.2764(3) 0.056(2) Uani 0.864(8) 1 d D U P C 1
F3_23 F 0.2097(4) 0.3927(3) 0.3241(3) 0.0553(18) Uani 0.864(8) 1 d D U P C 1
C3_23 C 0.1034(4) 0.4693(5) 0.3016(4) 0.047(2) Uani 0.864(8) 1 d D U P C 1
F4_23 F 0.0576(3) 0.5108(5) 0.2991(3) 0.061(2) Uani 0.864(8) 1 d D U P C 1
F5_23 F 0.0910(4) 0.4140(4) 0.3257(4) 0.0549(17) Uani 0.864(8) 1 d D U P C 1
F6_23 F 0.1011(4) 0.4537(5) 0.2459(3) 0.061(2) Uani 0.864(8) 1 d D U P C 1
C4_23 C 0.1746(5) 0.5680(5) 0.3253(5) 0.050(2) Uani 0.864(8) 1 d D U P C 1
F7_23 F 0.1402(4) 0.6052(3) 0.3488(3) 0.0556(19) Uani 0.864(8) 1 d D U P C 1
F8_23 F 0.1516(4) 0.5763(4) 0.2647(3) 0.064(2) Uani 0.864(8) 1 d D U P C 1
F9_23 F 0.2340(3) 0.5894(3) 0.3443(3) 0.0576(18) Uani 0.864(8) 1 d D U P C 1
O1_22 O 0.2729(2) 0.4589(3) 0.5125(2) 0.0351(12) Uani 1 1 d D U . . .
C1_22 C 0.3208(3) 0.4948(3) 0.5497(3) 0.0262(13) Uani 1 1 d D U . . .
C2_22 C 0.3009(3) 0.5347(4) 0.5960(3) 0.0320(14) Uani 1 1 d D U . . .
F1_22 F 0.2640(2) 0.5845(2) 0.5694(2) 0.0415(11) Uani 1 1 d D U . . .
F2_22 F 0.3511(2) 0.5600(3) 0.6397(2) 0.0434(11) Uani 1 1 d D U . . .
F3_22 F 0.2687(2) 0.4965(3) 0.6221(2) 0.0476(12) Uani 1 1 d D U . . .
C3_22 C 0.3778(4) 0.4490(4) 0.5830(3) 0.0416(17) Uani 1 1 d D U . . .
F4_22 F 0.3866(3) 0.4045(3) 0.5456(3) 0.0511(13) Uani 1 1 d D U . . .
F5_22 F 0.3671(3) 0.4185(3) 0.6284(2) 0.0560(15) Uani 1 1 d D U . . .
F6_22 F 0.4323(2) 0.4818(3) 0.6056(3) 0.0601(15) Uani 1 1 d D U . . .
C4_22 C 0.3445(4) 0.5433(4) 0.5100(3) 0.0377(16) Uani 1 1 d D U . . .
F7_22 F 0.3737(2) 0.5104(3) 0.4784(2) 0.0489(13) Uani 1 1 d D U . . .
F8_22 F 0.3814(3) 0.5895(3) 0.5399(2) 0.0483(12) Uani 1 1 d D U . . .
F9_22 F 0.2934(2) 0.5729(2) 0.4703(2) 0.0440(11) Uani 1 1 d D U . . .
O1_14 O 0.0367(2) 0.4834(2) -0.00127(19) 0.0206(8) Uani 1 1 d D U . D 1
C1_14 C 0.0850(3) 0.4635(3) 0.0474(2) 0.0200(11) Uani 1 1 d D U . D 1
C2_14 C 0.1405(3) 0.4405(4) 0.0268(3) 0.0325(14) Uani 1 1 d D U . D 1
F1_14 F 0.1275(2) 0.3812(2) 0.0013(2) 0.0466(12) Uani 1 1 d D U . D 1
F2_14 F 0.1960(2) 0.4373(3) 0.0734(2) 0.0486(13) Uani 1 1 d D U . D 1
F3_14 F 0.1496(2) 0.4810(3) -0.0135(2) 0.0398(11) Uani 1 1 d D U . D 1
C3_14 C 0.1093(4) 0.5220(4) 0.0921(3) 0.0375(16) Uani 1 1 d D U . D 1
F4_14 F 0.0601(2) 0.5532(2) 0.0999(2) 0.0419(11) Uani 1 1 d D U . D 1
F5_14 F 0.1406(3) 0.5647(2) 0.0691(3) 0.0488(12) Uani 1 1 d D U . D 1
F6_14 F 0.1464(3) 0.5034(3) 0.1467(2) 0.0514(13) Uani 1 1 d D U . D 1
C4_14 C 0.0642(3) 0.4068(3) 0.0806(3) 0.0302(14) Uani 1 1 d D U . D 1
F7_14 F 0.0292(2) 0.4304(3) 0.1128(2) 0.0433(11) Uani 1 1 d D U . D 1
F8_14 F 0.1143(2) 0.3759(3) 0.1192(2) 0.0459(12) Uani 1 1 d D U . D 1
F9_14 F 0.0299(2) 0.3642(2) 0.0419(2) 0.0387(10) Uani 1 1 d D U . D 1
O1_16 O -0.0864(2) 0.4525(2) -0.0060(2) 0.0272(10) Uani 1 1 d D U . . .
C1_16 C -0.1429(3) 0.4369(3) 0.0000(3) 0.0252(12) Uani 1 1 d D U . . .
C2_16 C -0.1513(4) 0.4752(4) 0.0536(3) 0.0374(16) Uani 1 1 d D U . . .
F1_16 F -0.0965(2) 0.4782(3) 0.0997(2) 0.0470(12) Uani 1 1 d D U . . .
F2_16 F -0.1944(2) 0.4480(3) 0.0743(2) 0.0456(12) Uani 1 1 d D U . . .
F3_16 F -0.1697(3) 0.5365(3) 0.0373(3) 0.0504(13) Uani 1 1 d D U . . .
C3_16 C -0.1997(3) 0.4512(4) -0.0585(3) 0.0326(15) Uani 1 1 d D U . . .
F4_16 F -0.2036(2) 0.4077(3) -0.1014(2) 0.0437(11) Uani 1 1 d D U . . .
F5_16 F -0.1922(2) 0.5100(2) -0.0806(2) 0.0402(11) Uani 1 1 d D U . . .
F6_16 F -0.2555(2) 0.4518(3) -0.0496(2) 0.0478(13) Uani 1 1 d D U . . .
C4_16 C -0.1417(3) 0.3625(3) 0.0134(3) 0.0340(15) Uani 1 1 d D U . . .
F7_16 F -0.1178(3) 0.3297(2) -0.0227(2) 0.0430(11) Uani 1 1 d D U . . .
F8_16 F -0.2003(2) 0.3390(3) 0.0046(2) 0.0433(11) Uani 1 1 d D U . . .
F9_16 F -0.1059(2) 0.3498(2) 0.0702(2) 0.0406(11) Uani 1 1 d D U . . .
O1_10 O 0.7670(2) 0.4586(2) 0.52178(19) 0.0206(8) Uani 1 1 d D U . . .
C1_10 C 0.8189(3) 0.4943(3) 0.5512(2) 0.0183(11) Uani 1 1 d D U . . .
C2_10 C 0.8721(3) 0.4475(3) 0.5907(3) 0.0299(14) Uani 1 1 d D U . . .
F1_10 F 0.8482(2) 0.4047(2) 0.61880(19) 0.0363(10) Uani 1 1 d D U . . .
F2_10 F 0.9182(2) 0.4799(3) 0.6325(2) 0.0421(11) Uani 1 1 d D U . . .
F3_10 F 0.8984(2) 0.4148(3) 0.5565(2) 0.0443(12) Uani 1 1 d D U . . .
C3_10 C 0.8438(3) 0.5314(3) 0.5057(3) 0.0282(13) Uani 1 1 d D U . . .
F4_10 F 0.8061(2) 0.5817(2) 0.4816(2) 0.0388(10) Uani 1 1 d D U . . .
F5_10 F 0.8452(2) 0.4921(3) 0.46131(19) 0.0400(11) Uani 1 1 d D U . . .
F6_10 F 0.9027(2) 0.5546(3) 0.5322(2) 0.0387(10) Uani 1 1 d D U . . .
C4_10 C 0.8018(3) 0.5448(3) 0.5926(3) 0.0252(12) Uani 1 1 d D U . . .
F7_10 F 0.7473(2) 0.5745(2) 0.5629(2) 0.0348(9) Uani 1 1 d D U . . .
F8_10 F 0.8460(2) 0.5902(2) 0.6137(2) 0.0434(11) Uani 1 1 d D U . . .
F9_10 F 0.7935(2) 0.5145(2) 0.63983(18) 0.0345(9) Uani 1 1 d D U . . .
O1_9 O 0.6998(2) 0.4759(2) 0.39901(19) 0.0249(9) Uani 1 1 d D U . . .
C1_9 C 0.6710(3) 0.5041(3) 0.3450(3) 0.0243(12) Uani 1 1 d D U . . .
C2_9 C 0.5986(3) 0.4892(4) 0.3193(3) 0.0333(15) Uani 1 1 d D U . . .
F1_9 F 0.5882(2) 0.4278(2) 0.3315(2) 0.0420(11) Uani 1 1 d D U . . .
F2_9 F 0.5742(2) 0.4972(3) 0.25950(19) 0.0457(12) Uani 1 1 d D U . . .
F3_9 F 0.5658(2) 0.5280(3) 0.3443(2) 0.0428(11) Uani 1 1 d D U . . .
C3_9 C 0.6800(4) 0.5790(3) 0.3510(3) 0.0352(15) Uani 1 1 d D U . . .
F4_9 F 0.7397(2) 0.5965(2) 0.3552(2) 0.0405(11) Uani 1 1 d D U . . .
F5_9 F 0.6698(2) 0.6011(2) 0.4002(2) 0.0408(10) Uani 1 1 d D U . . .
F6_9 F 0.6396(2) 0.6112(2) 0.3044(2) 0.0450(11) Uani 1 1 d D U . . .
C4_9 C 0.7030(3) 0.4785(4) 0.3004(3) 0.0326(14) Uani 1 1 d D U . . .
F7_9 F 0.7656(2) 0.4727(3) 0.32710(19) 0.0379(10) Uani 1 1 d D U . . .
F8_9 F 0.6929(3) 0.5171(3) 0.25227(19) 0.0439(11) Uani 1 1 d D U . . .
F9_9 F 0.6807(3) 0.4190(2) 0.2809(2) 0.0469(12) Uani 1 1 d D U . . .
O1_18 O 0.4539(2) 0.5830(2) -0.0437(2) 0.0289(10) Uani 1 1 d D U . . .
C1_18 C 0.4385(3) 0.6421(3) -0.0283(3) 0.0300(14) Uani 1 1 d D U . . .
C2_18 C 0.4837(4) 0.6627(4) 0.0346(4) 0.0454(19) Uani 1 1 d D U . . .
F1_18 F 0.4943(3) 0.6123(3) 0.0727(2) 0.0549(14) Uani 1 1 d D U . . .
F2_18 F 0.4599(3) 0.7114(3) 0.0586(3) 0.0628(17) Uani 1 1 d D U . . .
F3_18 F 0.5405(3) 0.6812(3) 0.0318(3) 0.0581(15) Uani 1 1 d D U . . .
C3_18 C 0.4432(4) 0.6923(4) -0.0756(4) 0.0440(18) Uani 1 1 d D U . . .
F4_18 F 0.3939(3) 0.6862(3) -0.1274(3) 0.0651(16) Uani 1 1 d D U . . .
F5_18 F 0.4969(3) 0.6827(3) -0.0881(3) 0.0562(14) Uani 1 1 d D U . . .
F6_18 F 0.4441(4) 0.7535(2) -0.0569(3) 0.0682(18) Uani 1 1 d D U . . .
C4_18 C 0.3688(4) 0.6427(4) -0.0276(4) 0.0480(19) Uani 1 1 d D U . . .
F7_18 F 0.3305(2) 0.6098(3) -0.0747(3) 0.0551(14) Uani 1 1 d D U . . .
F8_18 F 0.3451(3) 0.7033(3) -0.0306(3) 0.0635(16) Uani 1 1 d D U . . .
F9_18 F 0.3658(3) 0.6144(3) 0.0228(3) 0.0641(16) Uani 1 1 d D U . . .
O1_17 O -0.0573(2) 0.5828(2) -0.0203(2) 0.0231(9) Uani 1 1 d D U . . .
C1_17 C -0.0558(3) 0.6470(3) -0.0324(3) 0.0226(12) Uani 1 1 d D U . . .
C2_17 C -0.1026(3) 0.6609(3) -0.0972(3) 0.0328(15) Uani 1 1 d D U . . .
F1_17 F -0.0783(3) 0.6427(3) -0.1394(2) 0.0479(12) Uani 1 1 d D U . . .
F2_17 F -0.1163(2) 0.7245(2) -0.1062(2) 0.0422(11) Uani 1 1 d D U . . .
F3_17 F -0.1571(2) 0.6295(3) -0.1079(3) 0.0548(15) Uani 1 1 d D U . . .
C3_17 C -0.0773(5) 0.6858(4) 0.0135(4) 0.0461(19) Uani 1 1 d D U . . .
F4_17 F -0.0490(4) 0.6628(3) 0.0687(2) 0.0631(17) Uani 1 1 d D U . . .
F5_17 F -0.1407(3) 0.6800(3) 0.0011(3) 0.0647(17) Uani 1 1 d D U . . .
F6_17 F -0.0643(3) 0.7491(2) 0.0142(3) 0.0591(16) Uani 1 1 d D U . . .
C4_17 C 0.0117(3) 0.6684(3) -0.0297(3) 0.0357(15) Uani 1 1 d D U . . .
F7_17 F 0.0492(3) 0.6748(3) 0.0278(3) 0.0597(16) Uani 1 1 d D U . . .
F8_17 F 0.0118(2) 0.7261(2) -0.0567(2) 0.0465(12) Uani 1 1 d D U . . .
F9_17 F 0.0381(2) 0.6238(2) -0.0545(3) 0.0499(13) Uani 1 1 d D 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
C1_28 C2_28 1.393(17) . ?
C1_28 C6_28 1.410(17) . ?
C1_28 C7_28 1.517(18) . ?
C2_28 C3_28 1.406(17) . ?
C2_28 C8_28 1.520(18) . ?
C3_28 Ag1 2.70(4) . ?
C3_28 C4_28 1.410(17) . ?
C3_28 C9_28 1.514(18) . ?
C4_28 Ag1 2.30(5) . ?
C4_28 C5_28 1.418(17) . ?
C4_28 C10_28 1.512(19) . ?
C5_28 Ag1 2.39(4) . ?
C5_28 C6_28 1.398(17) . ?
C5_28 C11_28 1.511(19) . ?
C6_28 C12_28 1.506(18) . ?
C7_28 H7A_28 0.9800 . ?
C7_28 H7B_28 0.9800 . ?
C7_28 H7C_28 0.9800 . ?
C8_28 H8A_28 0.9800 . ?
C8_28 H8B_28 0.9800 . ?
C8_28 H8C_28 0.9800 . ?
C9_28 H9A_28 0.9800 . ?
C9_28 H9B_28 0.9800 . ?
C9_28 H9C_28 0.9800 . ?
C10_28 H10A_28 0.9800 . ?
C10_28 H10B_28 0.9800 . ?
C10_28 H10C_28 0.9800 . ?
C11_28 H11A_28 0.9800 . ?
C11_28 H11B_28 0.9800 . ?
C11_28 H11C_28 0.9800 . ?
C12_28 H12A_28 0.9800 . ?
C12_28 H12B_28 0.9800 . ?
C12_28 H12C_28 0.9800 . ?
O1_31 Al1 1.711(18) . ?
O1_31 C1_31 1.347(18) . ?
C1_31 C2_31 1.551(17) . ?
C1_31 C3_31 1.553(17) . ?
C1_31 C4_31 1.549(17) . ?
C2_31 F1_31 1.336(18) . ?
C2_31 F2_31 1.341(18) . ?
C2_31 F3_31 1.323(18) . ?
C3_31 F4_31 1.331(18) . ?
C3_31 F5_31 1.325(18) . ?
C3_31 F6_31 1.338(18) . ?
C4_31 F7_31 1.340(18) . ?
C4_31 F8_31 1.336(18) . ?
C4_31 F9_31 1.342(17) . ?
O1_30 Al4 1.70(2) . ?
O1_30 C1_30 1.339(19) . ?
C1_30 C2_30 1.554(18) . ?
C1_30 C3_30 1.551(18) . ?
C1_30 C4_30 1.560(18) . ?
C2_30 F1_30 1.334(19) . ?
C2_30 F2_30 1.344(19) . ?
C2_30 F3_30 1.344(19) . ?
C3_30 F4_30 1.344(19) . ?
C3_30 F5_30 1.339(19) . ?
C3_30 F6_30 1.34(2) . ?
C4_30 F7_30 1.343(19) . ?
C4_30 F8_30 1.333(19) . ?
C4_30 F9_30 1.338(19) . ?
C1_1 C2_1 1.415(9) . ?
C1_1 C6_1 1.403(9) . ?
C1_1 C7_1 1.513(9) . ?
C2_1 Ag3 2.429(6) . ?
C2_1 C3_1 1.414(9) . ?
C2_1 C8_1 1.514(9) . ?
C3_1 Ag3 2.305(6) . ?
C3_1 C4_1 1.427(9) . ?
C3_1 C9_1 1.521(9) . ?
C4_1 Ag3 2.708(6) . ?
C4_1 C5_1 1.390(8) . ?
C4_1 C10_1 1.503(9) . ?
C5_1 C6_1 1.406(9) . ?
C5_1 C11_1 1.519(9) . ?
C6_1 C12_1 1.504(9) . ?
C7_1 H7A_1 0.9800 . ?
C7_1 H7B_1 0.9800 . ?
C7_1 H7C_1 0.9800 . ?
C8_1 H8A_1 0.9800 . ?
C8_1 H8B_1 0.9800 . ?
C8_1 H8C_1 0.9800 . ?
C9_1 H9A_1 0.9800 . ?
C9_1 H9B_1 0.9800 . ?
C9_1 H9C_1 0.9800 . ?
C10_1 H10A_1 0.9800 . ?
C10_1 H10B_1 0.9800 . ?
C10_1 H10C_1 0.9800 . ?
C11_1 H11A_1 0.9800 . ?
C11_1 H11B_1 0.9800 . ?
C11_1 H11C_1 0.9800 . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
C1_2 C2_2 1.430(9) . ?
C1_2 C6_2 1.400(10) . ?
C1_2 C7_2 1.517(9) . ?
C2_2 Ag3 2.535(6) . ?
C2_2 C3_2 1.419(9) . ?
C2_2 C8_2 1.505(10) . ?
C3_2 Ag3 2.300(6) . ?
C3_2 C4_2 1.418(9) . ?
C3_2 C9_2 1.513(9) . ?
C4_2 Ag3 2.568(7) . ?
C4_2 C5_2 1.405(9) . ?
C4_2 C10_2 1.521(10) . ?
C5_2 C6_2 1.397(10) . ?
C5_2 C11_2 1.514(10) . ?
C6_2 C12_2 1.517(10) . ?
C7_2 H7A_2 0.9800 . ?
C7_2 H7B_2 0.9800 . ?
C7_2 H7C_2 0.9800 . ?
C8_2 H8A_2 0.9800 . ?
C8_2 H8B_2 0.9800 . ?
C8_2 H8C_2 0.9800 . ?
C9_2 H9A_2 0.9800 . ?
C9_2 H9B_2 0.9800 . ?
C9_2 H9C_2 0.9800 . ?
C10_2 H10A_2 0.9800 . ?
C10_2 H10B_2 0.9800 . ?
C10_2 H10C_2 0.9800 . ?
C11_2 H11A_2 0.9800 . ?
C11_2 H11B_2 0.9800 . ?
C11_2 H11C_2 0.9800 . ?
C12_2 H12A_2 0.9800 . ?
C12_2 H12B_2 0.9800 . ?
C12_2 H12C_2 0.9800 . ?
C1_3 C2_3 1.400(9) . ?
C1_3 C6_3 1.411(9) . ?
C1_3 C7_3 1.510(10) . ?
C2_3 Ag2 2.470(7) . ?
C2_3 C3_3 1.429(10) . ?
C2_3 C8_3 1.519(10) . ?
C3_3 Ag2 2.319(7) . ?
C3_3 C4_3 1.414(9) . ?
C3_3 C9_3 1.534(9) . ?
C4_3 Ag2 2.680(7) . ?
C4_3 C5_3 1.416(9) . ?
C4_3 C10_3 1.523(10) . ?
C5_3 C6_3 1.399(9) . ?
C5_3 C11_3 1.508(10) . ?
C6_3 C12_3 1.494(9) . ?
C7_3 H7A_3 0.9800 . ?
C7_3 H7B_3 0.9800 . ?
C7_3 H7C_3 0.9800 . ?
C8_3 H8A_3 0.9800 . ?
C8_3 H8B_3 0.9800 . ?
C8_3 H8C_3 0.9800 . ?
C9_3 H9A_3 0.9800 . ?
C9_3 H9B_3 0.9800 . ?
C9_3 H9C_3 0.9800 . ?
C10_3 H10A_3 0.9800 . ?
C10_3 H10B_3 0.9800 . ?
C10_3 H10C_3 0.9800 . ?
C11_3 H11A_3 0.9800 . ?
C11_3 H11B_3 0.9800 . ?
C11_3 H11C_3 0.9800 . ?
C12_3 H12A_3 0.9800 . ?
C12_3 H12B_3 0.9800 . ?
C12_3 H12C_3 0.9800 . ?
C1_4 C2_4 1.399(9) . ?
C1_4 C6_4 1.398(10) . ?
C1_4 C7_4 1.510(10) . ?
C2_4 C3_4 1.415(9) . ?
C2_4 C8_4 1.508(10) . ?
C3_4 Ag2 2.517(7) . ?
C3_4 C4_4 1.407(9) . ?
C3_4 C9_4 1.521(9) . ?
C4_4 Ag2 2.300(7) . ?
C4_4 C5_4 1.420(9) . ?
C4_4 C10_4 1.516(10) . ?
C5_4 Ag2 2.565(7) . ?
C5_4 C6_4 1.402(9) . ?
C5_4 C11_4 1.511(10) . ?
C6_4 C12_4 1.522(9) . ?
C7_4 H7A_4 0.9800 . ?
C7_4 H7B_4 0.9800 . ?
C7_4 H7C_4 0.9800 . ?
C8_4 H8A_4 0.9800 . ?
C8_4 H8B_4 0.9800 . ?
C8_4 H8C_4 0.9800 . ?
C9_4 H9A_4 0.9800 . ?
C9_4 H9B_4 0.9800 . ?
C9_4 H9C_4 0.9800 . ?
C10_4 H10A_4 0.9800 . ?
C10_4 H10B_4 0.9800 . ?
C10_4 H10C_4 0.9800 . ?
C11_4 H11A_4 0.9800 . ?
C11_4 H11B_4 0.9800 . ?
C11_4 H11C_4 0.9800 . ?
C12_4 H12A_4 0.9800 . ?
C12_4 H12B_4 0.9800 . ?
C12_4 H12C_4 0.9800 . ?
C1_5 Ag4 2.408(7) . ?
C1_5 C2_5 1.415(10) . ?
C1_5 C6_5 1.410(11) . ?
C1_5 C7_5 1.511(10) . ?
C2_5 C3_5 1.405(10) . ?
C2_5 C8_5 1.503(11) . ?
C3_5 C4_5 1.397(9) . ?
C3_5 C9_5 1.520(10) . ?
C4_5 C5_5 1.416(9) . ?
C4_5 C10_5 1.512(10) . ?
C5_5 C6_5 1.390(10) . ?
C5_5 C11_5 1.521(10) . ?
C6_5 Ag4 2.363(7) . ?
C6_5 C12_5 1.526(10) . ?
C7_5 H7A_5 0.9800 . ?
C7_5 H7B_5 0.9800 . ?
C7_5 H7C_5 0.9800 . ?
C8_5 H8A_5 0.9800 . ?
C8_5 H8B_5 0.9800 . ?
C8_5 H8C_5 0.9800 . ?
C9_5 H9A_5 0.9800 . ?
C9_5 H9B_5 0.9800 . ?
C9_5 H9C_5 0.9800 . ?
C10_5 H10A_5 0.9800 . ?
C10_5 H10B_5 0.9800 . ?
C10_5 H10C_5 0.9800 . ?
C11_5 H11A_5 0.9800 . ?
C11_5 H11B_5 0.9800 . ?
C11_5 H11C_5 0.9800 . ?
C12_5 H12A_5 0.9800 . ?
C12_5 H12B_5 0.9800 . ?
C12_5 H12C_5 0.9800 . ?
C1_6 C2_6 1.409(9) . ?
C1_6 C6_6 1.416(9) . ?
C1_6 C7_6 1.512(9) . ?
C2_6 C3_6 1.408(8) . ?
C2_6 C8_6 1.503(9) . ?
C3_6 C4_6 1.418(8) . ?
C3_6 C9_6 1.509(9) . ?
C4_6 Ag4 2.601(7) . ?
C4_6 C5_6 1.403(9) . ?
C4_6 C10_6 1.527(9) . ?
C5_6 Ag4 2.314(7) . ?
C5_6 C6_6 1.431(9) . ?
C5_6 C11_6 1.514(9) . ?
C6_6 Ag4 2.528(7) . ?
C6_6 C12_6 1.509(10) . ?
C7_6 H7A_6 0.9800 . ?
C7_6 H7B_6 0.9800 . ?
C7_6 H7C_6 0.9800 . ?
C8_6 H8A_6 0.9800 . ?
C8_6 H8B_6 0.9800 . ?
C8_6 H8C_6 0.9800 . ?
C9_6 H9A_6 0.9800 . ?
C9_6 H9B_6 0.9800 . ?
C9_6 H9C_6 0.9800 . ?
C10_6 H10A_6 0.9800 . ?
C10_6 H10B_6 0.9800 . ?
C10_6 H10C_6 0.9800 . ?
C11_6 H11A_6 0.9800 . ?
C11_6 H11B_6 0.9800 . ?
C11_6 H11C_6 0.9800 . ?
C12_6 H12A_6 0.9800 . ?
C12_6 H12B_6 0.9800 . ?
C12_6 H12C_6 0.9800 . ?
C1_8 Ag1 2.364(6) . ?
C1_8 C2_8 1.416(9) . ?
C1_8 C6_8 1.409(10) . ?
C1_8 C7_8 1.525(9) . ?
C2_8 Ag1 2.705(7) . ?
C2_8 C3_8 1.419(10) . ?
C2_8 C8_8 1.520(10) . ?
C3_8 C4_8 1.416(10) . ?
C3_8 C9_8 1.524(10) . ?
C4_8 C5_8 1.401(10) . ?
C4_8 C10_8 1.514(10) . ?
C5_8 C6_8 1.422(9) . ?
C5_8 C11_8 1.522(10) . ?
C6_8 Ag1 2.425(7) . ?
C6_8 C12_8 1.526(10) . ?
C7_8 H7A_8 0.9800 . ?
C7_8 H7B_8 0.9800 . ?
C7_8 H7C_8 0.9800 . ?
C8_8 H8A_8 0.9800 . ?
C8_8 H8B_8 0.9800 . ?
C8_8 H8C_8 0.9800 . ?
C9_8 H9A_8 0.9800 . ?
C9_8 H9B_8 0.9800 . ?
C9_8 H9C_8 0.9800 . ?
C10_8 H10A_8 0.9800 . ?
C10_8 H10B_8 0.9800 . ?
C10_8 H10C_8 0.9800 . ?
C11_8 H11A_8 0.9800 . ?
C11_8 H11B_8 0.9800 . ?
C11_8 H11C_8 0.9800 . ?
C12_8 H12A_8 0.9800 . ?
C12_8 H12B_8 0.9800 . ?
C12_8 H12C_8 0.9800 . ?
C1_7 C2_7 1.391(12) . ?
C1_7 C6_7 1.397(12) . ?
C1_7 C7_7 1.524(12) . ?
C2_7 C3_7 1.419(11) . ?
C2_7 C8_7 1.529(11) . ?
C3_7 C4_7 1.404(11) . ?
C3_7 C9_7 1.505(11) . ?
C4_7 Ag1 2.461(10) . ?
C4_7 C5_7 1.427(11) . ?
C4_7 C10_7 1.508(11) . ?
C5_7 Ag1 2.315(13) . ?
C5_7 C6_7 1.410(12) . ?
C5_7 C11_7 1.520(11) . ?
C6_7 Ag1 2.689(11) . ?
C6_7 C12_7 1.504(12) . ?
C7_7 H7A_7 0.9800 . ?
C7_7 H7B_7 0.9800 . ?
C7_7 H7C_7 0.9800 . ?
C8_7 H8A_7 0.9800 . ?
C8_7 H8B_7 0.9800 . ?
C8_7 H8C_7 0.9800 . ?
C9_7 H9A_7 0.9800 . ?
C9_7 H9B_7 0.9800 . ?
C9_7 H9C_7 0.9800 . ?
C10_7 H10A_7 0.9800 . ?
C10_7 H10B_7 0.9800 . ?
C10_7 H10C_7 0.9800 . ?
C11_7 H11A_7 0.9800 . ?
C11_7 H11B_7 0.9800 . ?
C11_7 H11C_7 0.9800 . ?
C12_7 H12A_7 0.9800 . ?
C12_7 H12B_7 0.9800 . ?
C12_7 H12C_7 0.9800 . ?
O1_13 Al1 1.734(12) . ?
O1_13 C1_13 1.352(14) . ?
C1_13 C2_13 1.545(14) . ?
C1_13 C3_13 1.556(14) . ?
C1_13 C4_13 1.548(14) . ?
C2_13 F1_13 1.328(17) . ?
C2_13 F2_13 1.360(14) . ?
C2_13 F3_13 1.328(14) . ?
C3_13 F4_13 1.353(15) . ?
C3_13 F5_13 1.337(17) . ?
C3_13 F6_13 1.327(14) . ?
C4_13 F7_13 1.338(17) . ?
C4_13 F8_13 1.348(14) . ?
C4_13 F9_13 1.329(15) . ?
O1_27 Al4 1.721(14) . ?
O1_27 C1_27 1.343(15) . ?
C1_27 C2_27 1.546(16) . ?
C1_27 C3_27 1.552(15) . ?
C1_27 C4_27 1.563(16) . ?
C2_27 F1_27 1.339(17) . ?
C2_27 F2_27 1.349(17) . ?
C2_27 F3_27 1.311(15) . ?
C3_27 F4_27 1.354(17) . ?
C3_27 F5_27 1.327(17) . ?
C3_27 F6_27 1.334(17) . ?
C4_27 F7_27 1.322(16) . ?
C4_27 F8_27 1.348(17) . ?
C4_27 F9_27 1.299(16) . ?
O1_25 Al4 1.698(14) . ?
O1_25 C1_25 1.341(15) . ?
C1_25 C2_25 1.534(15) . ?
C1_25 C3_25 1.583(15) . ?
C1_25 C4_25 1.552(15) . ?
C2_25 F1_25 1.329(16) . ?
C2_25 F2_25 1.337(16) . ?
C2_25 F3_25 1.324(15) . ?
C3_25 F4_25 1.326(16) . ?
C3_25 F5_25 1.329(15) . ?
C3_25 F6_25 1.312(15) . ?
C4_25 F7_25 1.357(17) . ?
C4_25 F8_25 1.339(17) . ?
C4_25 F9_25 1.317(17) . ?
O1_24 Al4 1.693(15) . ?
O1_24 C1_24 1.350(16) . ?
C1_24 C2_24 1.554(16) . ?
C1_24 C3_24 1.538(16) . ?
C1_24 C4_24 1.553(16) . ?
C2_24 F1_24 1.326(17) . ?
C2_24 F2_24 1.356(17) . ?
C2_24 F3_24 1.362(17) . ?
C3_24 F4_24 1.335(17) . ?
C3_24 F5_24 1.314(17) . ?
C3_24 F6_24 1.331(18) . ?
C4_24 F7_24 1.341(16) . ?
C4_24 F8_24 1.322(17) . ?
C4_24 F9_24 1.340(18) . ?
O1_20 Al3 1.725(4) . ?
O1_20 C1_20 1.351(7) . ?
C1_20 C2_20 1.562(8) . ?
C1_20 C3_20 1.539(9) . ?
C1_20 C4_20 1.546(9) . ?
C2_20 F1_20 1.329(8) . ?
C2_20 F2_20 1.340(7) . ?
C2_20 F3_20 1.336(8) . ?
C3_20 F4_20 1.342(9) . ?
C3_20 F5_20 1.331(9) . ?
C3_20 F6_20 1.339(8) . ?
C4_20 F7_20 1.326(9) . ?
C4_20 F8_20 1.350(8) . ?
C4_20 F9_20 1.345(10) . ?
O1_15 Al2 1.728(4) . ?
O1_15 C1_15 1.347(7) . ?
C1_15 C2_15 1.550(9) . ?
C1_15 C3_15 1.548(8) . ?
C1_15 C4_15 1.561(9) . ?
C2_15 F1_15 1.331(8) . ?
C2_15 F2_15 1.336(8) . ?
C2_15 F3_15 1.340(9) . ?
C3_15 F4_15 1.339(9) . ?
C3_15 F5_15 1.329(9) . ?
C3_15 F6_15 1.345(8) . ?
C4_15 F7_15 1.333(8) . ?
C4_15 F8_15 1.345(8) . ?
C4_15 F9_15 1.337(8) . ?
O1_12 Al1 1.731(15) . ?
O1_12 C1_12 1.352(16) . ?
C1_12 C2_12 1.551(15) . ?
C1_12 C3_12 1.555(16) . ?
C1_12 C4_12 1.551(16) . ?
C2_12 F1_12 1.329(16) . ?
C2_12 F2_12 1.340(15) . ?
C2_12 F3_12 1.329(17) . ?
C3_12 F4_12 1.332(18) . ?
C3_12 F5_12 1.343(16) . ?
C3_12 F6_12 1.339(17) . ?
C4_12 F7_12 1.342(15) . ?
C4_12 F8_12 1.326(15) . ?
C4_12 F9_12 1.344(18) . ?
O1_11 Al1 1.722(9) . ?
O1_11 C1_11 1.351(11) . ?
C1_11 C2_11 1.564(12) . ?
C1_11 C3_11 1.553(12) . ?
C1_11 C4_11 1.554(12) . ?
C2_11 F1_11 1.333(12) . ?
C2_11 F2_11 1.340(13) . ?
C2_11 F3_11 1.335(12) . ?
C3_11 F4_11 1.337(12) . ?
C3_11 F5_11 1.338(13) . ?
C3_11 F6_11 1.355(13) . ?
C4_11 F7_11 1.345(11) . ?
C4_11 F8_11 1.353(14) . ?
C4_11 F9_11 1.317(12) . ?
O1_21 Al3 1.723(5) . ?
O1_21 C1_21 1.345(8) . ?
C1_21 C2_21 1.547(9) . ?
C1_21 C3_21 1.556(11) . ?
C1_21 C4_21 1.551(10) . ?
C2_21 F1_21 1.308(11) . ?
C2_21 F2_21 1.340(9) . ?
C2_21 F3_21 1.357(11) . ?
C3_21 F4_21 1.336(11) . ?
C3_21 F5_21 1.333(10) . ?
C3_21 F6_21 1.349(9) . ?
C4_21 F7_21 1.322(10) . ?
C4_21 F8_21 1.336(10) . ?
C4_21 F9_21 1.350(11) . ?
O1_19 Al3 1.733(5) . ?
O1_19 C1_19 1.329(7) . ?
C1_19 C2_19 1.561(10) . ?
C1_19 C3_19 1.568(10) . ?
C1_19 C4_19 1.522(10) . ?
C2_19 F1_19 1.320(10) . ?
C2_19 F2_19 1.343(9) . ?
C2_19 F3_19 1.351(12) . ?
C3_19 F4_19 1.327(9) . ?
C3_19 F5_19 1.339(9) . ?
C3_19 F6_19 1.336(8) . ?
C4_19 F7_19 1.347(11) . ?
C4_19 F8_19 1.366(9) . ?
C4_19 F9_19 1.347(10) . ?
O1_26 Al4 1.729(14) . ?
O1_26 C1_26 1.353(15) . ?
C1_26 C2_26 1.550(15) . ?
C1_26 C3_26 1.556(16) . ?
C1_26 C4_26 1.550(15) . ?
C2_26 F1_26 1.313(15) . ?
C2_26 F2_26 1.335(17) . ?
C2_26 F3_26 1.327(16) . ?
C3_26 F4_26 1.330(16) . ?
C3_26 F5_26 1.324(15) . ?
C3_26 F6_26 1.339(17) . ?
C4_26 F7_26 1.332(16) . ?
C4_26 F8_26 1.341(17) . ?
C4_26 F9_26 1.331(17) . ?
O1_23 Al4 1.725(6) . ?
O1_23 C1_23 1.351(8) . ?
C1_23 C2_23 1.545(10) . ?
C1_23 C3_23 1.572(10) . ?
C1_23 C4_23 1.542(11) . ?
C2_23 F1_23 1.323(10) . ?
C2_23 F2_23 1.338(10) . ?
C2_23 F3_23 1.344(11) . ?
C3_23 F4_23 1.317(12) . ?
C3_23 F5_23 1.341(12) . ?
C3_23 F6_23 1.337(10) . ?
C4_23 F7_23 1.332(12) . ?
C4_23 F8_23 1.355(11) . ?
C4_23 F9_23 1.324(11) . ?
O1_22 Al4 1.722(5) . ?
O1_22 C1_22 1.350(7) . ?
C1_22 C2_22 1.547(9) . ?
C1_22 C3_22 1.564(9) . ?
C1_22 C4_22 1.577(9) . ?
C2_22 F1_22 1.329(8) . ?
C2_22 F2_22 1.345(7) . ?
C2_22 F3_22 1.344(8) . ?
C3_22 F4_22 1.329(9) . ?
C3_22 F5_22 1.330(9) . ?
C3_22 F6_22 1.334(9) . ?
C4_22 F7_22 1.329(8) . ?
C4_22 F8_22 1.297(9) . ?
C4_22 F9_22 1.351(9) . ?
O1_14 Al2 1.720(4) . ?
O1_14 C1_14 1.345(6) . ?
C1_14 C2_14 1.549(8) . ?
C1_14 C3_14 1.568(9) . ?
C1_14 C4_14 1.560(8) . ?
C2_14 F1_14 1.347(9) . ?
C2_14 F2_14 1.351(8) . ?
C2_14 F3_14 1.329(8) . ?
C3_14 F4_14 1.338(9) . ?
C3_14 F5_14 1.345(9) . ?
C3_14 F6_14 1.330(8) . ?
C4_14 F7_14 1.350(8) . ?
C4_14 F8_14 1.341(7) . ?
C4_14 F9_14 1.309(8) . ?
O1_16 Al2 1.714(5) . ?
O1_16 C1_16 1.357(7) . ?
C1_16 C2_16 1.553(9) . ?
C1_16 C3_16 1.554(8) . ?
C1_16 C4_16 1.557(8) . ?
C2_16 F1_16 1.335(9) . ?
C2_16 F2_16 1.339(8) . ?
C2_16 F3_16 1.339(9) . ?
C3_16 F4_16 1.331(9) . ?
C3_16 F5_16 1.347(8) . ?
C3_16 F6_16 1.333(8) . ?
C4_16 F7_16 1.330(9) . ?
C4_16 F8_16 1.344(8) . ?
C4_16 F9_16 1.333(8) . ?
O1_10 Al1 1.722(4) . ?
O1_10 C1_10 1.348(7) . ?
C1_10 C2_10 1.567(8) . ?
C1_10 C3_10 1.564(8) . ?
C1_10 C4_10 1.557(8) . ?
C2_10 F1_10 1.318(8) . ?
C2_10 F2_10 1.337(8) . ?
C2_10 F3_10 1.328(8) . ?
C3_10 F4_10 1.332(8) . ?
C3_10 F5_10 1.330(8) . ?
C3_10 F6_10 1.339(7) . ?
C4_10 F7_10 1.329(7) . ?
C4_10 F8_10 1.328(7) . ?
C4_10 F9_10 1.342(8) . ?
O1_9 Al1 1.726(4) . ?
O1_9 C1_9 1.348(7) . ?
C1_9 C2_9 1.554(9) . ?
C1_9 C3_9 1.552(9) . ?
C1_9 C4_9 1.550(9) . ?
C2_9 F1_9 1.332(8) . ?
C2_9 F2_9 1.339(7) . ?
C2_9 F3_9 1.345(9) . ?
C3_9 F4_9 1.350(9) . ?
C3_9 F5_9 1.335(8) . ?
C3_9 F6_9 1.337(8) . ?
C4_9 F7_9 1.331(8) . ?
C4_9 F8_9 1.339(8) . ?
C4_9 F9_9 1.341(9) . ?
O1_18 Al3 1.718(5) . ?
O1_18 C1_18 1.346(7) . ?
C1_18 C2_18 1.542(10) . ?
C1_18 C3_18 1.550(9) . ?
C1_18 C4_18 1.561(10) . ?
C2_18 F1_18 1.339(10) . ?
C2_18 F2_18 1.343(9) . ?
C2_18 F3_18 1.349(10) . ?
C3_18 F4_18 1.344(10) . ?
C3_18 F5_18 1.341(10) . ?
C3_18 F6_18 1.331(9) . ?
C4_18 F7_18 1.333(10) . ?
C4_18 F8_18 1.347(9) . ?
C4_18 F9_18 1.345(10) . ?
O1_17 Al2 1.728(5) . ?
O1_17 C1_17 1.351(7) . ?
C1_17 C2_17 1.558(8) . ?
C1_17 C3_17 1.547(9) . ?
C1_17 C4_17 1.550(9) . ?
C2_17 F1_17 1.338(9) . ?
C2_17 F2_17 1.342(8) . ?
C2_17 F3_17 1.324(8) . ?
C3_17 F4_17 1.326(9) . ?
C3_17 F5_17 1.353(11) . ?
C3_17 F6_17 1.331(9) . ?
C4_17 F7_17 1.338(8) . ?
C4_17 F8_17 1.346(8) . ?
C4_17 F9_17 1.328(9) . ?

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
C3_28 Ag1 C2_8 115.8(7) . . ?
C4_28 Ag1 C3_28 31.5(6) . . ?
C4_28 Ag1 C5_28 35.1(7) . . ?
C4_28 Ag1 C1_8 175.1(7) . . ?
C4_28 Ag1 C2_8 143.6(7) . . ?
C4_28 Ag1 C6_8 148.3(7) . . ?
C5_28 Ag1 C3_28 57.5(8) . . ?
C5_28 Ag1 C2_8 129.3(6) . . ?
C5_28 Ag1 C6_8 167.6(7) . . ?
C1_8 Ag1 C3_28 144.5(7) . . ?
C1_8 Ag1 C5_28 144.1(7) . . ?
C1_8 Ag1 C2_8 31.5(2) . . ?
C1_8 Ag1 C6_8 34.2(2) . . ?
C1_8 Ag1 C4_7 165.5(3) . . ?
C1_8 Ag1 C6_7 127.6(3) . . ?
C6_8 Ag1 C3_28 132.5(6) . . ?
C6_8 Ag1 C2_8 56.7(2) . . ?
C6_8 Ag1 C4_7 141.9(3) . . ?
C6_8 Ag1 C6_7 161.3(3) . . ?
C4_7 Ag1 C2_8 136.1(3) . . ?
C4_7 Ag1 C6_7 56.6(3) . . ?
C5_7 Ag1 C1_8 155.9(3) . . ?
C5_7 Ag1 C2_8 140.6(3) . . ?
C5_7 Ag1 C6_8 162.3(3) . . ?
C5_7 Ag1 C4_7 34.6(3) . . ?
C5_7 Ag1 C6_7 31.6(3) . . ?
C6_7 Ag1 C2_8 109.9(3) . . ?
C2_3 Ag2 C4_3 56.8(2) . . ?
C2_3 Ag2 C3_4 135.2(2) . . ?
C2_3 Ag2 C5_4 139.5(2) . . ?
C3_3 Ag2 C2_3 34.5(2) . . ?
C3_3 Ag2 C4_3 31.8(2) . . ?
C3_3 Ag2 C3_4 148.3(2) . . ?
C3_3 Ag2 C5_4 154.0(2) . . ?
C3_4 Ag2 C4_3 163.1(2) . . ?
C3_4 Ag2 C5_4 57.6(2) . . ?
C4_4 Ag2 C2_3 164.7(2) . . ?
C4_4 Ag2 C3_3 160.3(2) . . ?
C4_4 Ag2 C4_3 137.2(2) . . ?
C4_4 Ag2 C3_4 33.6(2) . . ?
C4_4 Ag2 C5_4 33.4(2) . . ?
C5_4 Ag2 C4_3 123.8(2) . . ?
C2_1 Ag3 C4_1 56.6(2) . . ?
C2_1 Ag3 C2_2 131.9(2) . . ?
C2_1 Ag3 C4_2 169.9(2) . . ?
C3_1 Ag3 C2_1 34.6(2) . . ?
C3_1 Ag3 C4_1 31.8(2) . . ?
C3_1 Ag3 C2_2 157.8(2) . . ?
C3_1 Ag3 C4_2 138.5(2) . . ?
C2_2 Ag3 C4_1 132.4(2) . . ?
C2_2 Ag3 C4_2 57.3(2) . . ?
C3_2 Ag3 C2_1 151.2(2) . . ?
C3_2 Ag3 C3_1 168.3(2) . . ?
C3_2 Ag3 C4_1 150.8(2) . . ?
C3_2 Ag3 C2_2 33.7(2) . . ?
C3_2 Ag3 C4_2 33.3(2) . . ?
C4_2 Ag3 C4_1 122.0(2) . . ?
C1_5 Ag4 C4_6 137.5(2) . . ?
C1_5 Ag4 C6_6 143.0(3) . . ?
C6_5 Ag4 C1_5 34.4(3) . . ?
C6_5 Ag4 C4_6 146.5(2) . . ?
C6_5 Ag4 C6_6 155.3(2) . . ?
C5_6 Ag4 C1_5 168.1(3) . . ?
C5_6 Ag4 C6_5 156.0(3) . . ?
C5_6 Ag4 C4_6 32.5(2) . . ?
C5_6 Ag4 C6_6 34.0(2) . . ?
C6_6 Ag4 C4_6 57.1(2) . . ?
O1_31 Al1 O1_13 109.7(18) . . ?
O1_31 Al1 O1_10 107.0(17) . . ?
O1_31 Al1 O1_9 110.4(18) . . ?
O1_11 Al1 O1_12 105.3(14) . . ?
O1_11 Al1 O1_10 106.3(8) . . ?
O1_11 Al1 O1_9 114.7(8) . . ?
O1_10 Al1 O1_13 115.0(11) . . ?
O1_10 Al1 O1_12 114.4(14) . . ?
O1_10 Al1 O1_9 108.3(2) . . ?
O1_9 Al1 O1_13 106.3(9) . . ?
O1_9 Al1 O1_12 107.9(11) . . ?
O1_14 Al2 O1_15 109.6(2) . . ?
O1_14 Al2 O1_17 111.8(2) . . ?
O1_16 Al2 O1_15 110.9(3) . . ?
O1_16 Al2 O1_14 108.5(2) . . ?
O1_16 Al2 O1_17 109.1(2) . . ?
O1_17 Al2 O1_15 106.9(2) . . ?
O1_20 Al3 O1_19 106.8(2) . . ?
O1_21 Al3 O1_20 108.2(2) . . ?
O1_21 Al3 O1_19 112.2(3) . . ?
O1_18 Al3 O1_20 113.8(3) . . ?
O1_18 Al3 O1_21 109.1(3) . . ?
O1_18 Al3 O1_19 106.8(3) . . ?
O1_30 Al4 O1_27 102.0(18) . . ?
O1_30 Al4 O1_22 127.3(16) . . ?
O1_27 Al4 O1_22 109.1(12) . . ?
O1_25 Al4 O1_30 102(2) . . ?
O1_25 Al4 O1_27 110(2) . . ?
O1_25 Al4 O1_22 105.3(13) . . ?
O1_24 Al4 O1_26 116(2) . . ?
O1_24 Al4 O1_23 107.2(12) . . ?
O1_24 Al4 O1_22 107.3(14) . . ?
O1_23 Al4 O1_26 106.0(12) . . ?
O1_22 Al4 O1_26 107.3(12) . . ?
O1_22 Al4 O1_23 112.9(3) . . ?
C2_28 C1_28 C6_28 120.8(17) . . ?
C2_28 C1_28 C7_28 121(2) . . ?
C6_28 C1_28 C7_28 118(2) . . ?
C1_28 C2_28 C3_28 119.6(17) . . ?
C1_28 C2_28 C8_28 120(2) . . ?
C3_28 C2_28 C8_28 120(2) . . ?
C2_28 C3_28 Ag1 98(2) . . ?
C2_28 C3_28 C4_28 118.8(18) . . ?
C2_28 C3_28 C9_28 119(2) . . ?
C4_28 C3_28 Ag1 59(2) . . ?
C4_28 C3_28 C9_28 122(2) . . ?
C9_28 C3_28 Ag1 120(3) . . ?
C3_28 C4_28 Ag1 90(3) . . ?
C3_28 C4_28 C5_28 120.9(18) . . ?
C3_28 C4_28 C10_28 120(2) . . ?
C5_28 C4_28 Ag1 76(3) . . ?
C5_28 C4_28 C10_28 118(2) . . ?
C10_28 C4_28 Ag1 116(3) . . ?
C4_28 C5_28 Ag1 69(3) . . ?
C4_28 C5_28 C11_28 118(2) . . ?
C6_28 C5_28 Ag1 97(2) . . ?
C6_28 C5_28 C4_28 118.9(18) . . ?
C6_28 C5_28 C11_28 122(2) . . ?
C11_28 C5_28 Ag1 114(4) . . ?
C1_28 C6_28 C12_28 120(2) . . ?
C5_28 C6_28 C1_28 119.7(17) . . ?
C5_28 C6_28 C12_28 120(2) . . ?
C1_28 C7_28 H7A_28 109.5 . . ?
C1_28 C7_28 H7B_28 109.5 . . ?
C1_28 C7_28 H7C_28 109.5 . . ?
H7A_28 C7_28 H7B_28 109.5 . . ?
H7A_28 C7_28 H7C_28 109.5 . . ?
H7B_28 C7_28 H7C_28 109.5 . . ?
C2_28 C8_28 H8A_28 109.5 . . ?
C2_28 C8_28 H8B_28 109.5 . . ?
C2_28 C8_28 H8C_28 109.5 . . ?
H8A_28 C8_28 H8B_28 109.5 . . ?
H8A_28 C8_28 H8C_28 109.5 . . ?
H8B_28 C8_28 H8C_28 109.5 . . ?
C3_28 C9_28 H9A_28 109.5 . . ?
C3_28 C9_28 H9B_28 109.5 . . ?
C3_28 C9_28 H9C_28 109.5 . . ?
H9A_28 C9_28 H9B_28 109.5 . . ?
H9A_28 C9_28 H9C_28 109.5 . . ?
H9B_28 C9_28 H9C_28 109.5 . . ?
C4_28 C10_28 H10A_28 109.5 . . ?
C4_28 C10_28 H10B_28 109.5 . . ?
C4_28 C10_28 H10C_28 109.5 . . ?
H10A_28 C10_28 H10B_28 109.5 . . ?
H10A_28 C10_28 H10C_28 109.5 . . ?
H10B_28 C10_28 H10C_28 109.5 . . ?
C5_28 C11_28 H11A_28 109.5 . . ?
C5_28 C11_28 H11B_28 109.5 . . ?
C5_28 C11_28 H11C_28 109.5 . . ?
H11A_28 C11_28 H11B_28 109.5 . . ?
H11A_28 C11_28 H11C_28 109.5 . . ?
H11B_28 C11_28 H11C_28 109.5 . . ?
C6_28 C12_28 H12A_28 109.5 . . ?
C6_28 C12_28 H12B_28 109.5 . . ?
C6_28 C12_28 H12C_28 109.5 . . ?
H12A_28 C12_28 H12B_28 109.5 . . ?
H12A_28 C12_28 H12C_28 109.5 . . ?
H12B_28 C12_28 H12C_28 109.5 . . ?
C1_31 O1_31 Al1 149(3) . . ?
O1_31 C1_31 C2_31 112(2) . . ?
O1_31 C1_31 C3_31 109(2) . . ?
O1_31 C1_31 C4_31 107(2) . . ?
C2_31 C1_31 C3_31 110.0(15) . . ?
C4_31 C1_31 C2_31 108.7(15) . . ?
C4_31 C1_31 C3_31 110.5(15) . . ?
F1_31 C2_31 C1_31 109.8(16) . . ?
F1_31 C2_31 F2_31 106(2) . . ?
F2_31 C2_31 C1_31 113(2) . . ?
F3_31 C2_31 C1_31 108.9(16) . . ?
F3_31 C2_31 F1_31 112(2) . . ?
F3_31 C2_31 F2_31 106(2) . . ?
F4_31 C3_31 C1_31 109.6(17) . . ?
F4_31 C3_31 F6_31 110(2) . . ?
F5_31 C3_31 C1_31 111.0(18) . . ?
F5_31 C3_31 F4_31 107(2) . . ?
F5_31 C3_31 F6_31 106(2) . . ?
F6_31 C3_31 C1_31 112(2) . . ?
F7_31 C4_31 C1_31 110.3(17) . . ?
F7_31 C4_31 F9_31 107.4(19) . . ?
F8_31 C4_31 C1_31 114(2) . . ?
F8_31 C4_31 F7_31 108(2) . . ?
F8_31 C4_31 F9_31 107(2) . . ?
F9_31 C4_31 C1_31 110.3(15) . . ?
C1_30 O1_30 Al4 141(3) . . ?
O1_30 C1_30 C2_30 108.7(19) . . ?
O1_30 C1_30 C3_30 111(2) . . ?
O1_30 C1_30 C4_30 109(2) . . ?
C2_30 C1_30 C4_30 110.7(18) . . ?
C3_30 C1_30 C2_30 110.2(19) . . ?
C3_30 C1_30 C4_30 107.3(19) . . ?
F1_30 C2_30 C1_30 112(2) . . ?
F1_30 C2_30 F2_30 103(2) . . ?
F1_30 C2_30 F3_30 109(3) . . ?
F2_30 C2_30 C1_30 111(2) . . ?
F2_30 C2_30 F3_30 111(3) . . ?
F3_30 C2_30 C1_30 111(2) . . ?
F4_30 C3_30 C1_30 111(2) . . ?
F5_30 C3_30 C1_30 112(3) . . ?
F5_30 C3_30 F4_30 108(3) . . ?
F5_30 C3_30 F6_30 108(3) . . ?
F6_30 C3_30 C1_30 109(2) . . ?
F6_30 C3_30 F4_30 109(3) . . ?
F7_30 C4_30 C1_30 112(2) . . ?
F8_30 C4_30 C1_30 111(2) . . ?
F8_30 C4_30 F7_30 108(2) . . ?
F8_30 C4_30 F9_30 108(3) . . ?
F9_30 C4_30 C1_30 111(2) . . ?
F9_30 C4_30 F7_30 107(3) . . ?
C2_1 C1_1 C7_1 118.8(7) . . ?
C6_1 C1_1 C2_1 120.4(6) . . ?
C6_1 C1_1 C7_1 120.8(7) . . ?
C1_1 C2_1 Ag3 95.7(4) . . ?
C1_1 C2_1 C3_1 120.1(6) . . ?
C1_1 C2_1 C8_1 119.2(6) . . ?
C3_1 C2_1 Ag3 67.9(4) . . ?
C3_1 C2_1 C8_1 120.5(6) . . ?
C8_1 C2_1 Ag3 110.4(5) . . ?
C2_1 C3_1 Ag3 77.5(4) . . ?
C2_1 C3_1 C4_1 118.9(6) . . ?
C2_1 C3_1 C9_1 119.3(6) . . ?
C4_1 C3_1 Ag3 89.9(4) . . ?
C4_1 C3_1 C9_1 121.1(6) . . ?
C9_1 C3_1 Ag3 110.1(5) . . ?
C3_1 C4_1 Ag3 58.3(3) . . ?
C3_1 C4_1 C10_1 119.3(6) . . ?
C5_1 C4_1 Ag3 97.5(4) . . ?
C5_1 C4_1 C3_1 119.9(6) . . ?
C5_1 C4_1 C10_1 120.8(6) . . ?
C10_1 C4_1 Ag3 114.6(5) . . ?
C4_1 C5_1 C6_1 121.3(6) . . ?
C4_1 C5_1 C11_1 118.8(7) . . ?
C6_1 C5_1 C11_1 119.8(6) . . ?
C1_1 C6_1 C5_1 119.3(6) . . ?
C1_1 C6_1 C12_1 121.3(7) . . ?
C5_1 C6_1 C12_1 119.4(6) . . ?
C1_1 C7_1 H7A_1 109.5 . . ?
C1_1 C7_1 H7B_1 109.5 . . ?
C1_1 C7_1 H7C_1 109.5 . . ?
H7A_1 C7_1 H7B_1 109.5 . . ?
H7A_1 C7_1 H7C_1 109.5 . . ?
H7B_1 C7_1 H7C_1 109.5 . . ?
C2_1 C8_1 H8A_1 109.5 . . ?
C2_1 C8_1 H8B_1 109.5 . . ?
C2_1 C8_1 H8C_1 109.5 . . ?
H8A_1 C8_1 H8B_1 109.5 . . ?
H8A_1 C8_1 H8C_1 109.5 . . ?
H8B_1 C8_1 H8C_1 109.5 . . ?
C3_1 C9_1 H9A_1 109.5 . . ?
C3_1 C9_1 H9B_1 109.5 . . ?
C3_1 C9_1 H9C_1 109.5 . . ?
H9A_1 C9_1 H9B_1 109.5 . . ?
H9A_1 C9_1 H9C_1 109.5 . . ?
H9B_1 C9_1 H9C_1 109.5 . . ?
C4_1 C10_1 H10A_1 109.5 . . ?
C4_1 C10_1 H10B_1 109.5 . . ?
C4_1 C10_1 H10C_1 109.5 . . ?
H10A_1 C10_1 H10B_1 109.5 . . ?
H10A_1 C10_1 H10C_1 109.5 . . ?
H10B_1 C10_1 H10C_1 109.5 . . ?
C5_1 C11_1 H11A_1 109.5 . . ?
C5_1 C11_1 H11B_1 109.5 . . ?
C5_1 C11_1 H11C_1 109.5 . . ?
H11A_1 C11_1 H11B_1 109.5 . . ?
H11A_1 C11_1 H11C_1 109.5 . . ?
H11B_1 C11_1 H11C_1 109.5 . . ?
C6_1 C12_1 H12A_1 109.5 . . ?
C6_1 C12_1 H12B_1 109.5 . . ?
C6_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
C2_2 C1_2 C7_2 119.4(8) . . ?
C6_2 C1_2 C2_2 119.3(6) . . ?
C6_2 C1_2 C7_2 121.2(8) . . ?
C1_2 C2_2 Ag3 94.5(4) . . ?
C1_2 C2_2 C8_2 118.9(7) . . ?
C3_2 C2_2 Ag3 64.1(3) . . ?
C3_2 C2_2 C1_2 119.7(6) . . ?
C3_2 C2_2 C8_2 121.3(7) . . ?
C8_2 C2_2 Ag3 113.7(6) . . ?
C2_2 C3_2 Ag3 82.3(4) . . ?
C2_2 C3_2 C9_2 119.7(6) . . ?
C4_2 C3_2 Ag3 83.8(4) . . ?
C4_2 C3_2 C2_2 119.3(6) . . ?
C4_2 C3_2 C9_2 120.3(6) . . ?
C9_2 C3_2 Ag3 111.8(5) . . ?
C3_2 C4_2 Ag3 62.9(3) . . ?
C3_2 C4_2 C10_2 118.3(7) . . ?
C5_2 C4_2 Ag3 93.3(4) . . ?
C5_2 C4_2 C3_2 120.6(6) . . ?
C5_2 C4_2 C10_2 121.0(7) . . ?
C10_2 C4_2 Ag3 115.5(5) . . ?
C4_2 C5_2 C11_2 120.6(7) . . ?
C6_2 C5_2 C4_2 119.6(6) . . ?
C6_2 C5_2 C11_2 119.7(7) . . ?
C1_2 C6_2 C12_2 119.7(8) . . ?
C5_2 C6_2 C1_2 121.4(6) . . ?
C5_2 C6_2 C12_2 118.8(8) . . ?
C1_2 C7_2 H7A_2 109.5 . . ?
C1_2 C7_2 H7B_2 109.5 . . ?
C1_2 C7_2 H7C_2 109.5 . . ?
H7A_2 C7_2 H7B_2 109.5 . . ?
H7A_2 C7_2 H7C_2 109.5 . . ?
H7B_2 C7_2 H7C_2 109.5 . . ?
C2_2 C8_2 H8A_2 109.5 . . ?
C2_2 C8_2 H8B_2 109.5 . . ?
C2_2 C8_2 H8C_2 109.5 . . ?
H8A_2 C8_2 H8B_2 109.5 . . ?
H8A_2 C8_2 H8C_2 109.5 . . ?
H8B_2 C8_2 H8C_2 109.5 . . ?
C3_2 C9_2 H9A_2 109.5 . . ?
C3_2 C9_2 H9B_2 109.5 . . ?
C3_2 C9_2 H9C_2 109.5 . . ?
H9A_2 C9_2 H9B_2 109.5 . . ?
H9A_2 C9_2 H9C_2 109.5 . . ?
H9B_2 C9_2 H9C_2 109.5 . . ?
C4_2 C10_2 H10A_2 109.5 . . ?
C4_2 C10_2 H10B_2 109.5 . . ?
C4_2 C10_2 H10C_2 109.5 . . ?
H10A_2 C10_2 H10B_2 109.5 . . ?
H10A_2 C10_2 H10C_2 109.5 . . ?
H10B_2 C10_2 H10C_2 109.5 . . ?
C5_2 C11_2 H11A_2 109.5 . . ?
C5_2 C11_2 H11B_2 109.5 . . ?
C5_2 C11_2 H11C_2 109.5 . . ?
H11A_2 C11_2 H11B_2 109.5 . . ?
H11A_2 C11_2 H11C_2 109.5 . . ?
H11B_2 C11_2 H11C_2 109.5 . . ?
C6_2 C12_2 H12A_2 109.5 . . ?
C6_2 C12_2 H12B_2 109.5 . . ?
C6_2 C12_2 H12C_2 109.5 . . ?
H12A_2 C12_2 H12B_2 109.5 . . ?
H12A_2 C12_2 H12C_2 109.5 . . ?
H12B_2 C12_2 H12C_2 109.5 . . ?
C2_3 C1_3 C6_3 120.9(6) . . ?
C2_3 C1_3 C7_3 119.1(7) . . ?
C6_3 C1_3 C7_3 120.0(7) . . ?
C1_3 C2_3 Ag2 92.9(4) . . ?
C1_3 C2_3 C3_3 119.4(6) . . ?
C1_3 C2_3 C8_3 121.5(7) . . ?
C3_3 C2_3 Ag2 66.9(4) . . ?
C3_3 C2_3 C8_3 118.9(7) . . ?
C8_3 C2_3 Ag2 114.0(6) . . ?
C2_3 C3_3 Ag2 78.5(4) . . ?
C2_3 C3_3 C9_3 119.8(7) . . ?
C4_3 C3_3 Ag2 88.3(4) . . ?
C4_3 C3_3 C2_3 119.7(6) . . ?
C4_3 C3_3 C9_3 120.3(7) . . ?
C9_3 C3_3 Ag2 108.7(5) . . ?
C3_3 C4_3 Ag2 59.9(4) . . ?
C3_3 C4_3 C5_3 119.8(6) . . ?
C3_3 C4_3 C10_3 121.4(7) . . ?
C5_3 C4_3 Ag2 94.0(4) . . ?
C5_3 C4_3 C10_3 118.7(7) . . ?
C10_3 C4_3 Ag2 117.9(5) . . ?
C4_3 C5_3 C11_3 119.5(7) . . ?
C6_3 C5_3 C4_3 120.4(6) . . ?
C6_3 C5_3 C11_3 120.1(7) . . ?
C1_3 C6_3 C12_3 120.1(7) . . ?
C5_3 C6_3 C1_3 119.8(6) . . ?
C5_3 C6_3 C12_3 120.1(6) . . ?
C1_3 C7_3 H7A_3 109.5 . . ?
C1_3 C7_3 H7B_3 109.5 . . ?
C1_3 C7_3 H7C_3 109.5 . . ?
H7A_3 C7_3 H7B_3 109.5 . . ?
H7A_3 C7_3 H7C_3 109.5 . . ?
H7B_3 C7_3 H7C_3 109.5 . . ?
C2_3 C8_3 H8A_3 109.5 . . ?
C2_3 C8_3 H8B_3 109.5 . . ?
C2_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C3_3 C9_3 H9A_3 109.5 . . ?
C3_3 C9_3 H9B_3 109.5 . . ?
C3_3 C9_3 H9C_3 109.5 . . ?
H9A_3 C9_3 H9B_3 109.5 . . ?
H9A_3 C9_3 H9C_3 109.5 . . ?
H9B_3 C9_3 H9C_3 109.5 . . ?
C4_3 C10_3 H10A_3 109.5 . . ?
C4_3 C10_3 H10B_3 109.5 . . ?
C4_3 C10_3 H10C_3 109.5 . . ?
H10A_3 C10_3 H10B_3 109.5 . . ?
H10A_3 C10_3 H10C_3 109.5 . . ?
H10B_3 C10_3 H10C_3 109.5 . . ?
C5_3 C11_3 H11A_3 109.5 . . ?
C5_3 C11_3 H11B_3 109.5 . . ?
C5_3 C11_3 H11C_3 109.5 . . ?
H11A_3 C11_3 H11B_3 109.5 . . ?
H11A_3 C11_3 H11C_3 109.5 . . ?
H11B_3 C11_3 H11C_3 109.5 . . ?
C6_3 C12_3 H12A_3 109.5 . . ?
C6_3 C12_3 H12B_3 109.5 . . ?
C6_3 C12_3 H12C_3 109.5 . . ?
H12A_3 C12_3 H12B_3 109.5 . . ?
H12A_3 C12_3 H12C_3 109.5 . . ?
H12B_3 C12_3 H12C_3 109.5 . . ?
C2_4 C1_4 C7_4 118.5(7) . . ?
C6_4 C1_4 C2_4 120.5(6) . . ?
C6_4 C1_4 C7_4 121.0(7) . . ?
C1_4 C2_4 C3_4 119.9(6) . . ?
C1_4 C2_4 C8_4 121.2(7) . . ?
C3_4 C2_4 C8_4 118.9(7) . . ?
C2_4 C3_4 Ag2 95.1(5) . . ?
C2_4 C3_4 C9_4 119.7(6) . . ?
C4_4 C3_4 Ag2 64.7(4) . . ?
C4_4 C3_4 C2_4 119.6(6) . . ?
C4_4 C3_4 C9_4 120.6(6) . . ?
C9_4 C3_4 Ag2 113.2(5) . . ?
C3_4 C4_4 Ag2 81.7(4) . . ?
C3_4 C4_4 C5_4 120.1(6) . . ?
C3_4 C4_4 C10_4 118.9(7) . . ?
C5_4 C4_4 Ag2 83.6(4) . . ?
C5_4 C4_4 C10_4 120.8(7) . . ?
C10_4 C4_4 Ag2 110.0(7) . . ?
C4_4 C5_4 Ag2 63.0(4) . . ?
C4_4 C5_4 C11_4 120.4(7) . . ?
C6_4 C5_4 Ag2 95.1(4) . . ?
C6_4 C5_4 C4_4 119.5(6) . . ?
C6_4 C5_4 C11_4 120.1(7) . . ?
C11_4 C5_4 Ag2 113.7(6) . . ?
C1_4 C6_4 C5_4 120.3(6) . . ?
C1_4 C6_4 C12_4 119.5(7) . . ?
C5_4 C6_4 C12_4 120.0(7) . . ?
C1_4 C7_4 H7A_4 109.5 . . ?
C1_4 C7_4 H7B_4 109.5 . . ?
C1_4 C7_4 H7C_4 109.5 . . ?
H7A_4 C7_4 H7B_4 109.5 . . ?
H7A_4 C7_4 H7C_4 109.5 . . ?
H7B_4 C7_4 H7C_4 109.5 . . ?
C2_4 C8_4 H8A_4 109.5 . . ?
C2_4 C8_4 H8B_4 109.5 . . ?
C2_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C3_4 C9_4 H9A_4 109.5 . . ?
C3_4 C9_4 H9B_4 109.5 . . ?
C3_4 C9_4 H9C_4 109.5 . . ?
H9A_4 C9_4 H9B_4 109.5 . . ?
H9A_4 C9_4 H9C_4 109.5 . . ?
H9B_4 C9_4 H9C_4 109.5 . . ?
C4_4 C10_4 H10A_4 109.5 . . ?
C4_4 C10_4 H10B_4 109.5 . . ?
C4_4 C10_4 H10C_4 109.5 . . ?
H10A_4 C10_4 H10B_4 109.5 . . ?
H10A_4 C10_4 H10C_4 109.5 . . ?
H10B_4 C10_4 H10C_4 109.5 . . ?
C5_4 C11_4 H11A_4 109.5 . . ?
C5_4 C11_4 H11B_4 109.5 . . ?
C5_4 C11_4 H11C_4 109.5 . . ?
H11A_4 C11_4 H11B_4 109.5 . . ?
H11A_4 C11_4 H11C_4 109.5 . . ?
H11B_4 C11_4 H11C_4 109.5 . . ?
C6_4 C12_4 H12A_4 109.5 . . ?
C6_4 C12_4 H12B_4 109.5 . . ?
C6_4 C12_4 H12C_4 109.5 . . ?
H12A_4 C12_4 H12B_4 109.5 . . ?
H12A_4 C12_4 H12C_4 109.5 . . ?
H12B_4 C12_4 H12C_4 109.5 . . ?
C2_5 C1_5 Ag4 91.2(5) . . ?
C2_5 C1_5 C7_5 120.1(9) . . ?
C6_5 C1_5 Ag4 71.1(4) . . ?
C6_5 C1_5 C2_5 119.0(7) . . ?
C6_5 C1_5 C7_5 120.6(9) . . ?
C7_5 C1_5 Ag4 113.4(7) . . ?
C1_5 C2_5 C8_5 119.8(8) . . ?
C3_5 C2_5 C1_5 120.4(7) . . ?
C3_5 C2_5 C8_5 119.8(8) . . ?
C2_5 C3_5 C9_5 120.0(7) . . ?
C4_5 C3_5 C2_5 120.0(7) . . ?
C4_5 C3_5 C9_5 119.9(7) . . ?
C3_5 C4_5 C5_5 119.7(7) . . ?
C3_5 C4_5 C10_5 120.0(7) . . ?
C5_5 C4_5 C10_5 120.3(7) . . ?
C4_5 C5_5 C11_5 119.2(8) . . ?
C6_5 C5_5 C4_5 120.2(7) . . ?
C6_5 C5_5 C11_5 120.5(7) . . ?
C1_5 C6_5 Ag4 74.6(4) . . ?
C1_5 C6_5 C12_5 119.2(9) . . ?
C5_5 C6_5 Ag4 90.2(4) . . ?
C5_5 C6_5 C1_5 120.6(7) . . ?
C5_5 C6_5 C12_5 120.2(9) . . ?
C12_5 C6_5 Ag4 108.5(6) . . ?
C1_5 C7_5 H7A_5 109.5 . . ?
C1_5 C7_5 H7B_5 109.5 . . ?
C1_5 C7_5 H7C_5 109.5 . . ?
H7A_5 C7_5 H7B_5 109.5 . . ?
H7A_5 C7_5 H7C_5 109.5 . . ?
H7B_5 C7_5 H7C_5 109.5 . . ?
C2_5 C8_5 H8A_5 109.5 . . ?
C2_5 C8_5 H8B_5 109.5 . . ?
C2_5 C8_5 H8C_5 109.5 . . ?
H8A_5 C8_5 H8B_5 109.5 . . ?
H8A_5 C8_5 H8C_5 109.5 . . ?
H8B_5 C8_5 H8C_5 109.5 . . ?
C3_5 C9_5 H9A_5 109.5 . . ?
C3_5 C9_5 H9B_5 109.5 . . ?
C3_5 C9_5 H9C_5 109.5 . . ?
H9A_5 C9_5 H9B_5 109.5 . . ?
H9A_5 C9_5 H9C_5 109.5 . . ?
H9B_5 C9_5 H9C_5 109.5 . . ?
C4_5 C10_5 H10A_5 109.5 . . ?
C4_5 C10_5 H10B_5 109.5 . . ?
C4_5 C10_5 H10C_5 109.5 . . ?
H10A_5 C10_5 H10B_5 109.5 . . ?
H10A_5 C10_5 H10C_5 109.5 . . ?
H10B_5 C10_5 H10C_5 109.5 . . ?
C5_5 C11_5 H11A_5 109.5 . . ?
C5_5 C11_5 H11B_5 109.5 . . ?
C5_5 C11_5 H11C_5 109.5 . . ?
H11A_5 C11_5 H11B_5 109.5 . . ?
H11A_5 C11_5 H11C_5 109.5 . . ?
H11B_5 C11_5 H11C_5 109.5 . . ?
C6_5 C12_5 H12A_5 109.5 . . ?
C6_5 C12_5 H12B_5 109.5 . . ?
C6_5 C12_5 H12C_5 109.5 . . ?
H12A_5 C12_5 H12B_5 109.5 . . ?
H12A_5 C12_5 H12C_5 109.5 . . ?
H12B_5 C12_5 H12C_5 109.5 . . ?
C2_6 C1_6 C6_6 120.4(6) . . ?
C2_6 C1_6 C7_6 118.6(7) . . ?
C6_6 C1_6 C7_6 120.9(7) . . ?
C1_6 C2_6 C3_6 119.9(6) . . ?
C1_6 C2_6 C8_6 120.6(6) . . ?
C3_6 C2_6 C8_6 119.4(6) . . ?
C2_6 C3_6 C4_6 120.2(6) . . ?
C2_6 C3_6 C9_6 119.9(6) . . ?
C4_6 C3_6 C9_6 119.8(6) . . ?
C3_6 C4_6 Ag4 94.9(4) . . ?
C3_6 C4_6 C10_6 119.1(6) . . ?
C5_6 C4_6 Ag4 62.4(4) . . ?
C5_6 C4_6 C3_6 120.1(6) . . ?
C5_6 C4_6 C10_6 120.8(6) . . ?
C10_6 C4_6 Ag4 113.8(5) . . ?
C4_6 C5_6 Ag4 85.1(4) . . ?
C4_6 C5_6 C6_6 119.9(6) . . ?
C4_6 C5_6 C11_6 119.9(7) . . ?
C6_6 C5_6 Ag4 81.2(4) . . ?
C6_6 C5_6 C11_6 119.7(7) . . ?
C11_6 C5_6 Ag4 110.2(6) . . ?
C1_6 C6_6 Ag4 93.7(4) . . ?
C1_6 C6_6 C5_6 119.3(6) . . ?
C1_6 C6_6 C12_6 118.6(7) . . ?
C5_6 C6_6 Ag4 64.8(4) . . ?
C5_6 C6_6 C12_6 122.0(7) . . ?
C12_6 C6_6 Ag4 114.5(6) . . ?
C1_6 C7_6 H7A_6 109.5 . . ?
C1_6 C7_6 H7B_6 109.5 . . ?
C1_6 C7_6 H7C_6 109.5 . . ?
H7A_6 C7_6 H7B_6 109.5 . . ?
H7A_6 C7_6 H7C_6 109.5 . . ?
H7B_6 C7_6 H7C_6 109.5 . . ?
C2_6 C8_6 H8A_6 109.5 . . ?
C2_6 C8_6 H8B_6 109.5 . . ?
C2_6 C8_6 H8C_6 109.5 . . ?
H8A_6 C8_6 H8B_6 109.5 . . ?
H8A_6 C8_6 H8C_6 109.5 . . ?
H8B_6 C8_6 H8C_6 109.5 . . ?
C3_6 C9_6 H9A_6 109.5 . . ?
C3_6 C9_6 H9B_6 109.5 . . ?
C3_6 C9_6 H9C_6 109.5 . . ?
H9A_6 C9_6 H9B_6 109.5 . . ?
H9A_6 C9_6 H9C_6 109.5 . . ?
H9B_6 C9_6 H9C_6 109.5 . . ?
C4_6 C10_6 H10A_6 109.5 . . ?
C4_6 C10_6 H10B_6 109.5 . . ?
C4_6 C10_6 H10C_6 109.5 . . ?
H10A_6 C10_6 H10B_6 109.5 . . ?
H10A_6 C10_6 H10C_6 109.5 . . ?
H10B_6 C10_6 H10C_6 109.5 . . ?
C5_6 C11_6 H11A_6 109.5 . . ?
C5_6 C11_6 H11B_6 109.5 . . ?
C5_6 C11_6 H11C_6 109.5 . . ?
H11A_6 C11_6 H11B_6 109.5 . . ?
H11A_6 C11_6 H11C_6 109.5 . . ?
H11B_6 C11_6 H11C_6 109.5 . . ?
C6_6 C12_6 H12A_6 109.5 . . ?
C6_6 C12_6 H12B_6 109.5 . . ?
C6_6 C12_6 H12C_6 109.5 . . ?
H12A_6 C12_6 H12B_6 109.5 . . ?
H12A_6 C12_6 H12C_6 109.5 . . ?
H12B_6 C12_6 H12C_6 109.5 . . ?
C2_8 C1_8 Ag1 87.6(4) . . ?
C2_8 C1_8 C7_8 119.7(7) . . ?
C6_8 C1_8 Ag1 75.3(4) . . ?
C6_8 C1_8 C2_8 120.1(6) . . ?
C6_8 C1_8 C7_8 119.6(6) . . ?
C7_8 C1_8 Ag1 114.7(5) . . ?
C1_8 C2_8 Ag1 60.8(3) . . ?
C1_8 C2_8 C8_8 119.8(7) . . ?
C3_8 C2_8 Ag1 92.1(4) . . ?
C3_8 C2_8 C1_8 119.6(7) . . ?
C3_8 C2_8 C8_8 120.5(7) . . ?
C8_8 C2_8 Ag1 117.8(5) . . ?
C2_8 C3_8 C9_8 119.7(8) . . ?
C4_8 C3_8 C2_8 119.8(6) . . ?
C4_8 C3_8 C9_8 120.5(8) . . ?
C3_8 C4_8 C10_8 119.7(8) . . ?
C5_8 C4_8 C3_8 120.5(6) . . ?
C5_8 C4_8 C10_8 119.8(8) . . ?
C4_8 C5_8 C6_8 119.8(7) . . ?
C4_8 C5_8 C11_8 117.3(7) . . ?
C6_8 C5_8 C11_8 122.8(7) . . ?
C1_8 C6_8 Ag1 70.5(4) . . ?
C1_8 C6_8 C5_8 120.0(6) . . ?
C1_8 C6_8 C12_8 119.4(6) . . ?
C5_8 C6_8 Ag1 90.2(4) . . ?
C5_8 C6_8 C12_8 120.2(7) . . ?
C12_8 C6_8 Ag1 115.0(5) . . ?
C1_8 C7_8 H7A_8 109.5 . . ?
C1_8 C7_8 H7B_8 109.5 . . ?
C1_8 C7_8 H7C_8 109.5 . . ?
H7A_8 C7_8 H7B_8 109.5 . . ?
H7A_8 C7_8 H7C_8 109.5 . . ?
H7B_8 C7_8 H7C_8 109.5 . . ?
C2_8 C8_8 H8A_8 109.5 . . ?
C2_8 C8_8 H8B_8 109.5 . . ?
C2_8 C8_8 H8C_8 109.5 . . ?
H8A_8 C8_8 H8B_8 109.5 . . ?
H8A_8 C8_8 H8C_8 109.5 . . ?
H8B_8 C8_8 H8C_8 109.5 . . ?
C3_8 C9_8 H9A_8 109.5 . . ?
C3_8 C9_8 H9B_8 109.5 . . ?
C3_8 C9_8 H9C_8 109.5 . . ?
H9A_8 C9_8 H9B_8 109.5 . . ?
H9A_8 C9_8 H9C_8 109.5 . . ?
H9B_8 C9_8 H9C_8 109.5 . . ?
C4_8 C10_8 H10A_8 109.5 . . ?
C4_8 C10_8 H10B_8 109.5 . . ?
C4_8 C10_8 H10C_8 109.5 . . ?
H10A_8 C10_8 H10B_8 109.5 . . ?
H10A_8 C10_8 H10C_8 109.5 . . ?
H10B_8 C10_8 H10C_8 109.5 . . ?
C5_8 C11_8 H11A_8 109.5 . . ?
C5_8 C11_8 H11B_8 109.5 . . ?
C5_8 C11_8 H11C_8 109.5 . . ?
H11A_8 C11_8 H11B_8 109.5 . . ?
H11A_8 C11_8 H11C_8 109.5 . . ?
H11B_8 C11_8 H11C_8 109.5 . . ?
C6_8 C12_8 H12A_8 109.5 . . ?
C6_8 C12_8 H12B_8 109.5 . . ?
C6_8 C12_8 H12C_8 109.5 . . ?
H12A_8 C12_8 H12B_8 109.5 . . ?
H12A_8 C12_8 H12C_8 109.5 . . ?
H12B_8 C12_8 H12C_8 109.5 . . ?
C2_7 C1_7 C6_7 120.7(8) . . ?
C2_7 C1_7 C7_7 120.0(11) . . ?
C6_7 C1_7 C7_7 119.2(11) . . ?
C1_7 C2_7 C3_7 119.9(8) . . ?
C1_7 C2_7 C8_7 121.6(10) . . ?
C3_7 C2_7 C8_7 118.5(10) . . ?
C2_7 C3_7 C9_7 120.6(9) . . ?
C4_7 C3_7 C2_7 120.2(8) . . ?
C4_7 C3_7 C9_7 119.2(10) . . ?
C3_7 C4_7 Ag1 97.8(6) . . ?
C3_7 C4_7 C5_7 119.3(8) . . ?
C3_7 C4_7 C10_7 120.5(10) . . ?
C5_7 C4_7 Ag1 67.1(6) . . ?
C5_7 C4_7 C10_7 119.5(10) . . ?
C10_7 C4_7 Ag1 111.8(7) . . ?
C4_7 C5_7 Ag1 78.3(6) . . ?
C4_7 C5_7 C11_7 121.3(11) . . ?
C6_7 C5_7 Ag1 89.0(7) . . ?
C6_7 C5_7 C4_7 119.5(8) . . ?
C6_7 C5_7 C11_7 118.8(11) . . ?
C11_7 C5_7 Ag1 109.0(8) . . ?
C1_7 C6_7 Ag1 97.8(7) . . ?
C1_7 C6_7 C5_7 120.2(8) . . ?
C1_7 C6_7 C12_7 119.1(11) . . ?
C5_7 C6_7 Ag1 59.4(6) . . ?
C5_7 C6_7 C12_7 120.7(11) . . ?
C12_7 C6_7 Ag1 115.1(8) . . ?
C1_7 C7_7 H7A_7 109.5 . . ?
C1_7 C7_7 H7B_7 109.5 . . ?
C1_7 C7_7 H7C_7 109.5 . . ?
H7A_7 C7_7 H7B_7 109.5 . . ?
H7A_7 C7_7 H7C_7 109.5 . . ?
H7B_7 C7_7 H7C_7 109.5 . . ?
C2_7 C8_7 H8A_7 109.5 . . ?
C2_7 C8_7 H8B_7 109.5 . . ?
C2_7 C8_7 H8C_7 109.5 . . ?
H8A_7 C8_7 H8B_7 109.5 . . ?
H8A_7 C8_7 H8C_7 109.5 . . ?
H8B_7 C8_7 H8C_7 109.5 . . ?
C3_7 C9_7 H9A_7 109.5 . . ?
C3_7 C9_7 H9B_7 109.5 . . ?
C3_7 C9_7 H9C_7 109.5 . . ?
H9A_7 C9_7 H9B_7 109.5 . . ?
H9A_7 C9_7 H9C_7 109.5 . . ?
H9B_7 C9_7 H9C_7 109.5 . . ?
C4_7 C10_7 H10A_7 109.5 . . ?
C4_7 C10_7 H10B_7 109.5 . . ?
C4_7 C10_7 H10C_7 109.5 . . ?
H10A_7 C10_7 H10B_7 109.5 . . ?
H10A_7 C10_7 H10C_7 109.5 . . ?
H10B_7 C10_7 H10C_7 109.5 . . ?
C5_7 C11_7 H11A_7 109.5 . . ?
C5_7 C11_7 H11B_7 109.5 . . ?
C5_7 C11_7 H11C_7 109.5 . . ?
H11A_7 C11_7 H11B_7 109.5 . . ?
H11A_7 C11_7 H11C_7 109.5 . . ?
H11B_7 C11_7 H11C_7 109.5 . . ?
C6_7 C12_7 H12A_7 109.5 . . ?
C6_7 C12_7 H12B_7 109.5 . . ?
C6_7 C12_7 H12C_7 109.5 . . ?
H12A_7 C12_7 H12B_7 109.5 . . ?
H12A_7 C12_7 H12C_7 109.5 . . ?
H12B_7 C12_7 H12C_7 109.5 . . ?
C1_13 O1_13 Al1 146.4(19) . . ?
O1_13 C1_13 C2_13 108.6(12) . . ?
O1_13 C1_13 C3_13 111.3(15) . . ?
O1_13 C1_13 C4_13 110.9(16) . . ?
C2_13 C1_13 C3_13 108.3(10) . . ?
C2_13 C1_13 C4_13 108.5(10) . . ?
C4_13 C1_13 C3_13 109.2(10) . . ?
F1_13 C2_13 C1_13 112.7(16) . . ?
F1_13 C2_13 F2_13 107.3(16) . . ?
F1_13 C2_13 F3_13 106.3(15) . . ?
F2_13 C2_13 C1_13 110.4(12) . . ?
F3_13 C2_13 C1_13 112.2(11) . . ?
F3_13 C2_13 F2_13 107.7(12) . . ?
F4_13 C3_13 C1_13 110.6(11) . . ?
F5_13 C3_13 C1_13 109.5(16) . . ?
F5_13 C3_13 F4_13 108.3(16) . . ?
F6_13 C3_13 C1_13 114.6(13) . . ?
F6_13 C3_13 F4_13 105.4(12) . . ?
F6_13 C3_13 F5_13 108.2(17) . . ?
F7_13 C4_13 C1_13 109.9(16) . . ?
F7_13 C4_13 F8_13 107.5(18) . . ?
F8_13 C4_13 C1_13 114.7(14) . . ?
F9_13 C4_13 C1_13 112.1(11) . . ?
F9_13 C4_13 F7_13 106.7(14) . . ?
F9_13 C4_13 F8_13 105.5(13) . . ?
C1_27 O1_27 Al4 147(2) . . ?
O1_27 C1_27 C2_27 113(2) . . ?
O1_27 C1_27 C3_27 106.1(14) . . ?
O1_27 C1_27 C4_27 111(2) . . ?
C2_27 C1_27 C3_27 110.5(13) . . ?
C2_27 C1_27 C4_27 109.7(12) . . ?
C3_27 C1_27 C4_27 106.0(13) . . ?
F1_27 C2_27 C1_27 110.4(17) . . ?
F1_27 C2_27 F2_27 105(2) . . ?
F2_27 C2_27 C1_27 112(2) . . ?
F3_27 C2_27 C1_27 112.8(15) . . ?
F3_27 C2_27 F1_27 109.1(16) . . ?
F3_27 C2_27 F2_27 107.2(19) . . ?
F4_27 C3_27 C1_27 111.1(13) . . ?
F5_27 C3_27 C1_27 109.5(15) . . ?
F5_27 C3_27 F4_27 109.0(17) . . ?
F5_27 C3_27 F6_27 107(2) . . ?
F6_27 C3_27 C1_27 113(2) . . ?
F6_27 C3_27 F4_27 107(2) . . ?
F7_27 C4_27 C1_27 110.0(16) . . ?
F7_27 C4_27 F8_27 107(2) . . ?
F8_27 C4_27 C1_27 111.2(19) . . ?
F9_27 C4_27 C1_27 110.0(13) . . ?
F9_27 C4_27 F7_27 108.9(18) . . ?
F9_27 C4_27 F8_27 109.6(19) . . ?
C1_25 O1_25 Al4 151(2) . . ?
O1_25 C1_25 C2_25 111.9(19) . . ?
O1_25 C1_25 C3_25 110.6(18) . . ?
O1_25 C1_25 C4_25 108.4(16) . . ?
C2_25 C1_25 C3_25 109.1(12) . . ?
C2_25 C1_25 C4_25 108.4(12) . . ?
C4_25 C1_25 C3_25 108.2(12) . . ?
F1_25 C2_25 C1_25 111.7(13) . . ?
F1_25 C2_25 F2_25 105.9(16) . . ?
F2_25 C2_25 C1_25 112.1(15) . . ?
F3_25 C2_25 C1_25 111.9(13) . . ?
F3_25 C2_25 F1_25 107.3(14) . . ?
F3_25 C2_25 F2_25 107.6(17) . . ?
F4_25 C3_25 C1_25 110.4(13) . . ?
F4_25 C3_25 F5_25 108.0(14) . . ?
F5_25 C3_25 C1_25 108.7(12) . . ?
F6_25 C3_25 C1_25 113.5(13) . . ?
F6_25 C3_25 F4_25 106.1(15) . . ?
F6_25 C3_25 F5_25 110.0(14) . . ?
F7_25 C4_25 C1_25 110.1(15) . . ?
F8_25 C4_25 C1_25 110.6(18) . . ?
F8_25 C4_25 F7_25 111(2) . . ?
F9_25 C4_25 C1_25 112.8(14) . . ?
F9_25 C4_25 F7_25 106.1(16) . . ?
F9_25 C4_25 F8_25 106(2) . . ?
C1_24 O1_24 Al4 150(3) . . ?
O1_24 C1_24 C2_24 107.0(19) . . ?
O1_24 C1_24 C3_24 108.7(19) . . ?
O1_24 C1_24 C4_24 112.1(19) . . ?
C3_24 C1_24 C2_24 112.9(13) . . ?
C3_24 C1_24 C4_24 108.2(13) . . ?
C4_24 C1_24 C2_24 108.2(13) . . ?
F1_24 C2_24 C1_24 112.0(14) . . ?
F1_24 C2_24 F2_24 104.8(17) . . ?
F1_24 C2_24 F3_24 108.2(17) . . ?
F2_24 C2_24 C1_24 112.5(17) . . ?
F2_24 C2_24 F3_24 108.8(18) . . ?
F3_24 C2_24 C1_24 110.3(15) . . ?
F4_24 C3_24 C1_24 109.6(15) . . ?
F5_24 C3_24 C1_24 108.1(15) . . ?
F5_24 C3_24 F4_24 113(2) . . ?
F5_24 C3_24 F6_24 105(2) . . ?
F6_24 C3_24 C1_24 114(2) . . ?
F6_24 C3_24 F4_24 106(2) . . ?
F7_24 C4_24 C1_24 112.3(14) . . ?
F8_24 C4_24 C1_24 112.9(18) . . ?
F8_24 C4_24 F7_24 109(2) . . ?
F8_24 C4_24 F9_24 105(2) . . ?
F9_24 C4_24 C1_24 109.0(15) . . ?
F9_24 C4_24 F7_24 108.2(19) . . ?
C1_20 O1_20 Al3 148.1(4) . . ?
O1_20 C1_20 C2_20 111.0(5) . . ?
O1_20 C1_20 C3_20 109.6(5) . . ?
O1_20 C1_20 C4_20 108.2(5) . . ?
C3_20 C1_20 C2_20 108.1(5) . . ?
C3_20 C1_20 C4_20 110.6(6) . . ?
C4_20 C1_20 C2_20 109.2(5) . . ?
F1_20 C2_20 C1_20 110.6(5) . . ?
F1_20 C2_20 F2_20 109.2(5) . . ?
F1_20 C2_20 F3_20 106.2(5) . . ?
F2_20 C2_20 C1_20 111.9(5) . . ?
F3_20 C2_20 C1_20 111.1(5) . . ?
F3_20 C2_20 F2_20 107.5(5) . . ?
F4_20 C3_20 C1_20 110.2(6) . . ?
F5_20 C3_20 C1_20 111.8(6) . . ?
F5_20 C3_20 F4_20 106.6(6) . . ?
F5_20 C3_20 F6_20 107.8(7) . . ?
F6_20 C3_20 C1_20 114.0(6) . . ?
F6_20 C3_20 F4_20 106.0(6) . . ?
F7_20 C4_20 C1_20 110.8(6) . . ?
F7_20 C4_20 F8_20 107.7(6) . . ?
F7_20 C4_20 F9_20 107.6(7) . . ?
F8_20 C4_20 C1_20 112.0(6) . . ?
F9_20 C4_20 C1_20 111.1(6) . . ?
F9_20 C4_20 F8_20 107.4(6) . . ?
C1_15 O1_15 Al2 147.0(4) . . ?
O1_15 C1_15 C2_15 112.7(5) . . ?
O1_15 C1_15 C3_15 108.0(5) . . ?
O1_15 C1_15 C4_15 109.2(5) . . ?
C2_15 C1_15 C4_15 108.8(5) . . ?
C3_15 C1_15 C2_15 110.1(5) . . ?
C3_15 C1_15 C4_15 108.0(5) . . ?
F1_15 C2_15 C1_15 110.8(5) . . ?
F1_15 C2_15 F2_15 107.2(6) . . ?
F1_15 C2_15 F3_15 108.0(6) . . ?
F2_15 C2_15 C1_15 112.8(6) . . ?
F2_15 C2_15 F3_15 107.6(6) . . ?
F3_15 C2_15 C1_15 110.3(6) . . ?
F4_15 C3_15 C1_15 111.8(6) . . ?
F4_15 C3_15 F6_15 108.2(6) . . ?
F5_15 C3_15 C1_15 110.7(5) . . ?
F5_15 C3_15 F4_15 106.8(6) . . ?
F5_15 C3_15 F6_15 107.3(6) . . ?
F6_15 C3_15 C1_15 111.8(6) . . ?
F7_15 C4_15 C1_15 111.0(5) . . ?
F7_15 C4_15 F8_15 107.7(6) . . ?
F7_15 C4_15 F9_15 107.0(6) . . ?
F8_15 C4_15 C1_15 113.1(6) . . ?
F9_15 C4_15 C1_15 110.8(5) . . ?
F9_15 C4_15 F8_15 107.0(5) . . ?
C1_12 O1_12 Al1 150(2) . . ?
O1_12 C1_12 C2_12 110(2) . . ?
O1_12 C1_12 C3_12 110.5(19) . . ?
O1_12 C1_12 C4_12 108.4(17) . . ?
C2_12 C1_12 C3_12 109.4(12) . . ?
C2_12 C1_12 C4_12 109.0(12) . . ?
C4_12 C1_12 C3_12 109.1(12) . . ?
F1_12 C2_12 C1_12 110.9(13) . . ?
F1_12 C2_12 F2_12 105.3(14) . . ?
F2_12 C2_12 C1_12 111.8(14) . . ?
F3_12 C2_12 C1_12 112(2) . . ?
F3_12 C2_12 F1_12 109.4(18) . . ?
F3_12 C2_12 F2_12 107(2) . . ?
F4_12 C3_12 C1_12 111(2) . . ?
F4_12 C3_12 F5_12 108.5(19) . . ?
F4_12 C3_12 F6_12 108(2) . . ?
F5_12 C3_12 C1_12 110.5(12) . . ?
F6_12 C3_12 C1_12 113(2) . . ?
F6_12 C3_12 F5_12 106.1(17) . . ?
F7_12 C4_12 C1_12 109.8(13) . . ?
F7_12 C4_12 F9_12 109(2) . . ?
F8_12 C4_12 C1_12 115.4(14) . . ?
F8_12 C4_12 F7_12 107.5(14) . . ?
F8_12 C4_12 F9_12 107(2) . . ?
F9_12 C4_12 C1_12 109(2) . . ?
C1_11 O1_11 Al1 147.7(14) . . ?
O1_11 C1_11 C2_11 106.9(10) . . ?
O1_11 C1_11 C3_11 111.9(11) . . ?
O1_11 C1_11 C4_11 110.3(12) . . ?
C3_11 C1_11 C2_11 109.3(9) . . ?
C3_11 C1_11 C4_11 109.4(9) . . ?
C4_11 C1_11 C2_11 108.9(8) . . ?
F1_11 C2_11 C1_11 111.7(8) . . ?
F1_11 C2_11 F2_11 106.1(12) . . ?
F1_11 C2_11 F3_11 106.6(10) . . ?
F2_11 C2_11 C1_11 112.5(13) . . ?
F3_11 C2_11 C1_11 111.1(9) . . ?
F3_11 C2_11 F2_11 108.5(12) . . ?
F4_11 C3_11 C1_11 110.7(9) . . ?
F4_11 C3_11 F6_11 109.0(13) . . ?
F5_11 C3_11 C1_11 110.7(9) . . ?
F5_11 C3_11 F4_11 106.8(10) . . ?
F5_11 C3_11 F6_11 107.7(12) . . ?
F6_11 C3_11 C1_11 111.8(11) . . ?
F7_11 C4_11 C1_11 109.6(9) . . ?
F7_11 C4_11 F8_11 108.5(11) . . ?
F8_11 C4_11 C1_11 111.9(10) . . ?
F9_11 C4_11 C1_11 111.2(9) . . ?
F9_11 C4_11 F7_11 107.8(10) . . ?
F9_11 C4_11 F8_11 107.7(10) . . ?
C1_21 O1_21 Al3 146.8(5) . . ?
O1_21 C1_21 C2_21 108.0(6) . . ?
O1_21 C1_21 C3_21 111.2(6) . . ?
O1_21 C1_21 C4_21 109.4(6) . . ?
C2_21 C1_21 C3_21 109.3(7) . . ?
C2_21 C1_21 C4_21 109.9(6) . . ?
C4_21 C1_21 C3_21 109.0(7) . . ?
F1_21 C2_21 C1_21 111.9(7) . . ?
F1_21 C2_21 F2_21 107.5(7) . . ?
F1_21 C2_21 F3_21 106.7(8) . . ?
F2_21 C2_21 C1_21 112.8(7) . . ?
F2_21 C2_21 F3_21 108.4(8) . . ?
F3_21 C2_21 C1_21 109.3(7) . . ?
F4_21 C3_21 C1_21 110.7(7) . . ?
F4_21 C3_21 F5_21 109.4(8) . . ?
F4_21 C3_21 F6_21 106.9(8) . . ?
F5_21 C3_21 C1_21 110.6(7) . . ?
F5_21 C3_21 F6_21 108.3(8) . . ?
F6_21 C3_21 C1_21 110.8(7) . . ?
F7_21 C4_21 C1_21 111.1(6) . . ?
F7_21 C4_21 F8_21 108.2(8) . . ?
F7_21 C4_21 F9_21 107.9(8) . . ?
F8_21 C4_21 C1_21 112.2(8) . . ?
F8_21 C4_21 F9_21 107.3(7) . . ?
F9_21 C4_21 C1_21 109.9(7) . . ?
C1_19 O1_19 Al3 150.3(5) . . ?
O1_19 C1_19 C2_19 112.5(6) . . ?
O1_19 C1_19 C3_19 109.1(5) . . ?
O1_19 C1_19 C4_19 108.8(6) . . ?
C2_19 C1_19 C3_19 106.9(6) . . ?
C4_19 C1_19 C2_19 110.9(7) . . ?
C4_19 C1_19 C3_19 108.6(6) . . ?
F1_19 C2_19 C1_19 109.0(7) . . ?
F1_19 C2_19 F2_19 107.6(8) . . ?
F1_19 C2_19 F3_19 107.8(9) . . ?
F2_19 C2_19 C1_19 111.0(7) . . ?
F2_19 C2_19 F3_19 110.3(8) . . ?
F3_19 C2_19 C1_19 111.0(7) . . ?
F4_19 C3_19 C1_19 110.5(6) . . ?
F4_19 C3_19 F5_19 106.1(6) . . ?
F4_19 C3_19 F6_19 108.5(6) . . ?
F5_19 C3_19 C1_19 110.1(6) . . ?
F6_19 C3_19 C1_19 114.5(6) . . ?
F6_19 C3_19 F5_19 106.9(6) . . ?
F7_19 C4_19 C1_19 112.0(7) . . ?
F7_19 C4_19 F8_19 106.3(8) . . ?
F8_19 C4_19 C1_19 112.9(7) . . ?
F9_19 C4_19 C1_19 110.2(8) . . ?
F9_19 C4_19 F7_19 108.6(8) . . ?
F9_19 C4_19 F8_19 106.6(7) . . ?
C1_26 O1_26 Al4 151(2) . . ?
O1_26 C1_26 C2_26 107.2(16) . . ?
O1_26 C1_26 C3_26 109(2) . . ?
O1_26 C1_26 C4_26 112.1(19) . . ?
C2_26 C1_26 C3_26 109.1(12) . . ?
C2_26 C1_26 C4_26 109.2(12) . . ?
C4_26 C1_26 C3_26 110.3(12) . . ?
F1_26 C2_26 C1_26 112.8(13) . . ?
F1_26 C2_26 F2_26 109(2) . . ?
F1_26 C2_26 F3_26 104.3(15) . . ?
F2_26 C2_26 C1_26 113(2) . . ?
F3_26 C2_26 C1_26 111.2(14) . . ?
F3_26 C2_26 F2_26 107(2) . . ?
F4_26 C3_26 C1_26 110.3(13) . . ?
F4_26 C3_26 F6_26 109(2) . . ?
F5_26 C3_26 C1_26 112.1(12) . . ?
F5_26 C3_26 F4_26 104.7(14) . . ?
F5_26 C3_26 F6_26 107.2(18) . . ?
F6_26 C3_26 C1_26 113.0(19) . . ?
F7_26 C4_26 C1_26 110.2(13) . . ?
F7_26 C4_26 F8_26 106.2(18) . . ?
F8_26 C4_26 C1_26 113(2) . . ?
F9_26 C4_26 C1_26 109.2(16) . . ?
F9_26 C4_26 F7_26 109.5(16) . . ?
F9_26 C4_26 F8_26 108(2) . . ?
C1_23 O1_23 Al4 151.4(6) . . ?
O1_23 C1_23 C2_23 111.4(6) . . ?
O1_23 C1_23 C3_23 108.9(6) . . ?
O1_23 C1_23 C4_23 110.3(7) . . ?
C2_23 C1_23 C3_23 108.9(7) . . ?
C4_23 C1_23 C2_23 109.3(7) . . ?
C4_23 C1_23 C3_23 108.0(7) . . ?
F1_23 C2_23 C1_23 111.1(7) . . ?
F1_23 C2_23 F2_23 107.3(8) . . ?
F1_23 C2_23 F3_23 106.7(8) . . ?
F2_23 C2_23 C1_23 113.3(8) . . ?
F2_23 C2_23 F3_23 106.6(8) . . ?
F3_23 C2_23 C1_23 111.4(7) . . ?
F4_23 C3_23 C1_23 111.5(8) . . ?
F4_23 C3_23 F5_23 107.5(9) . . ?
F4_23 C3_23 F6_23 109.9(8) . . ?
F5_23 C3_23 C1_23 109.2(7) . . ?
F6_23 C3_23 C1_23 112.9(8) . . ?
F6_23 C3_23 F5_23 105.5(9) . . ?
F7_23 C4_23 C1_23 110.5(8) . . ?
F7_23 C4_23 F8_23 107.5(8) . . ?
F8_23 C4_23 C1_23 110.8(8) . . ?
F9_23 C4_23 C1_23 112.0(8) . . ?
F9_23 C4_23 F7_23 108.8(9) . . ?
F9_23 C4_23 F8_23 107.1(8) . . ?
C1_22 O1_22 Al4 152.9(5) . . ?
O1_22 C1_22 C2_22 113.2(6) . . ?
O1_22 C1_22 C3_22 109.2(6) . . ?
O1_22 C1_22 C4_22 108.1(5) . . ?
C2_22 C1_22 C3_22 110.2(5) . . ?
C2_22 C1_22 C4_22 108.6(5) . . ?
C3_22 C1_22 C4_22 107.3(6) . . ?
F1_22 C2_22 C1_22 110.8(5) . . ?
F1_22 C2_22 F2_22 106.7(6) . . ?
F1_22 C2_22 F3_22 108.8(6) . . ?
F2_22 C2_22 C1_22 112.4(6) . . ?
F3_22 C2_22 C1_22 109.9(6) . . ?
F3_22 C2_22 F2_22 108.2(6) . . ?
F4_22 C3_22 C1_22 111.0(6) . . ?
F4_22 C3_22 F5_22 108.5(7) . . ?
F4_22 C3_22 F6_22 107.0(7) . . ?
F5_22 C3_22 C1_22 110.4(6) . . ?
F5_22 C3_22 F6_22 107.8(7) . . ?
F6_22 C3_22 C1_22 112.0(6) . . ?
F7_22 C4_22 C1_22 109.7(6) . . ?
F7_22 C4_22 F9_22 107.5(6) . . ?
F8_22 C4_22 C1_22 114.7(6) . . ?
F8_22 C4_22 F7_22 109.7(6) . . ?
F8_22 C4_22 F9_22 106.3(7) . . ?
F9_22 C4_22 C1_22 108.6(6) . . ?
C1_14 O1_14 Al2 149.6(4) . . ?
O1_14 C1_14 C2_14 108.8(5) . . ?
O1_14 C1_14 C3_14 109.6(5) . . ?
O1_14 C1_14 C4_14 111.4(5) . . ?
C2_14 C1_14 C3_14 108.2(5) . . ?
C2_14 C1_14 C4_14 109.6(5) . . ?
C4_14 C1_14 C3_14 109.2(5) . . ?
F1_14 C2_14 C1_14 110.0(5) . . ?
F1_14 C2_14 F2_14 108.5(6) . . ?
F2_14 C2_14 C1_14 111.9(5) . . ?
F3_14 C2_14 C1_14 111.5(5) . . ?
F3_14 C2_14 F1_14 108.0(6) . . ?
F3_14 C2_14 F2_14 106.9(6) . . ?
F4_14 C3_14 C1_14 110.2(6) . . ?
F4_14 C3_14 F5_14 107.8(6) . . ?
F5_14 C3_14 C1_14 109.7(6) . . ?
F6_14 C3_14 C1_14 113.0(6) . . ?
F6_14 C3_14 F4_14 106.0(6) . . ?
F6_14 C3_14 F5_14 109.8(6) . . ?
F7_14 C4_14 C1_14 109.9(5) . . ?
F8_14 C4_14 C1_14 111.8(5) . . ?
F8_14 C4_14 F7_14 107.3(6) . . ?
F9_14 C4_14 C1_14 110.7(5) . . ?
F9_14 C4_14 F7_14 108.6(6) . . ?
F9_14 C4_14 F8_14 108.4(6) . . ?
C1_16 O1_16 Al2 149.5(4) . . ?
O1_16 C1_16 C2_16 109.8(5) . . ?
O1_16 C1_16 C3_16 111.7(5) . . ?
O1_16 C1_16 C4_16 107.4(5) . . ?
C2_16 C1_16 C4_16 109.4(5) . . ?
C3_16 C1_16 C2_16 109.8(5) . . ?
C3_16 C1_16 C4_16 108.6(5) . . ?
F1_16 C2_16 C1_16 110.8(6) . . ?
F1_16 C2_16 F2_16 107.3(6) . . ?
F1_16 C2_16 F3_16 107.3(7) . . ?
F2_16 C2_16 C1_16 112.6(6) . . ?
F2_16 C2_16 F3_16 108.0(6) . . ?
F3_16 C2_16 C1_16 110.7(6) . . ?
F4_16 C3_16 C1_16 111.8(6) . . ?
F4_16 C3_16 F5_16 107.1(6) . . ?
F4_16 C3_16 F6_16 107.5(6) . . ?
F5_16 C3_16 C1_16 110.1(5) . . ?
F6_16 C3_16 C1_16 112.8(5) . . ?
F6_16 C3_16 F5_16 107.3(6) . . ?
F7_16 C4_16 C1_16 110.7(5) . . ?
F7_16 C4_16 F8_16 107.4(6) . . ?
F7_16 C4_16 F9_16 108.0(6) . . ?
F8_16 C4_16 C1_16 111.9(6) . . ?
F9_16 C4_16 C1_16 111.0(6) . . ?
F9_16 C4_16 F8_16 107.8(5) . . ?
C1_10 O1_10 Al1 153.0(4) . . ?
O1_10 C1_10 C2_10 108.6(5) . . ?
O1_10 C1_10 C3_10 110.9(5) . . ?
O1_10 C1_10 C4_10 109.5(5) . . ?
C3_10 C1_10 C2_10 109.4(5) . . ?
C4_10 C1_10 C2_10 109.5(5) . . ?
C4_10 C1_10 C3_10 109.0(5) . . ?
F1_10 C2_10 C1_10 110.7(5) . . ?
F1_10 C2_10 F2_10 107.6(5) . . ?
F1_10 C2_10 F3_10 107.8(6) . . ?
F2_10 C2_10 C1_10 111.9(5) . . ?
F3_10 C2_10 C1_10 110.6(5) . . ?
F3_10 C2_10 F2_10 108.0(6) . . ?
F4_10 C3_10 C1_10 110.4(5) . . ?
F4_10 C3_10 F6_10 107.7(6) . . ?
F5_10 C3_10 C1_10 110.6(5) . . ?
F5_10 C3_10 F4_10 108.4(5) . . ?
F5_10 C3_10 F6_10 107.6(5) . . ?
F6_10 C3_10 C1_10 112.0(5) . . ?
F7_10 C4_10 C1_10 110.5(5) . . ?
F7_10 C4_10 F8_10 107.8(5) . . ?
F7_10 C4_10 F9_10 106.9(5) . . ?
F8_10 C4_10 C1_10 113.2(5) . . ?
F8_10 C4_10 F9_10 108.0(5) . . ?
F9_10 C4_10 C1_10 110.1(5) . . ?
C1_9 O1_9 Al1 148.7(4) . . ?
O1_9 C1_9 C2_9 112.6(5) . . ?
O1_9 C1_9 C3_9 109.5(5) . . ?
O1_9 C1_9 C4_9 108.2(5) . . ?
C3_9 C1_9 C2_9 108.5(5) . . ?
C4_9 C1_9 C2_9 109.1(5) . . ?
C4_9 C1_9 C3_9 108.9(5) . . ?
F1_9 C2_9 C1_9 109.7(6) . . ?
F1_9 C2_9 F2_9 107.8(6) . . ?
F1_9 C2_9 F3_9 107.9(6) . . ?
F2_9 C2_9 C1_9 112.6(6) . . ?
F2_9 C2_9 F3_9 107.4(6) . . ?
F3_9 C2_9 C1_9 111.2(6) . . ?
F4_9 C3_9 C1_9 111.5(6) . . ?
F5_9 C3_9 C1_9 111.2(6) . . ?
F5_9 C3_9 F4_9 107.4(6) . . ?
F5_9 C3_9 F6_9 106.1(6) . . ?
F6_9 C3_9 C1_9 112.7(6) . . ?
F6_9 C3_9 F4_9 107.7(6) . . ?
F7_9 C4_9 C1_9 111.2(5) . . ?
F7_9 C4_9 F8_9 107.5(6) . . ?
F7_9 C4_9 F9_9 106.9(6) . . ?
F8_9 C4_9 C1_9 112.9(6) . . ?
F8_9 C4_9 F9_9 108.2(6) . . ?
F9_9 C4_9 C1_9 109.8(5) . . ?
C1_18 O1_18 Al3 151.8(5) . . ?
O1_18 C1_18 C2_18 111.3(6) . . ?
O1_18 C1_18 C3_18 108.7(6) . . ?
O1_18 C1_18 C4_18 110.8(6) . . ?
C2_18 C1_18 C3_18 109.1(6) . . ?
C2_18 C1_18 C4_18 108.6(6) . . ?
C3_18 C1_18 C4_18 108.3(6) . . ?
F1_18 C2_18 C1_18 110.0(6) . . ?
F1_18 C2_18 F2_18 107.4(7) . . ?
F1_18 C2_18 F3_18 107.1(7) . . ?
F2_18 C2_18 C1_18 112.7(6) . . ?
F2_18 C2_18 F3_18 108.9(7) . . ?
F3_18 C2_18 C1_18 110.6(7) . . ?
F4_18 C3_18 C1_18 110.9(7) . . ?
F5_18 C3_18 C1_18 110.1(6) . . ?
F5_18 C3_18 F4_18 107.8(7) . . ?
F6_18 C3_18 C1_18 112.8(6) . . ?
F6_18 C3_18 F4_18 107.7(7) . . ?
F6_18 C3_18 F5_18 107.4(7) . . ?
F7_18 C4_18 C1_18 110.5(6) . . ?
F7_18 C4_18 F8_18 107.1(7) . . ?
F7_18 C4_18 F9_18 107.9(8) . . ?
F8_18 C4_18 C1_18 112.5(7) . . ?
F8_18 C4_18 F9_18 108.0(7) . . ?
F9_18 C4_18 C1_18 110.7(6) . . ?
C1_17 O1_17 Al2 149.8(4) . . ?
O1_17 C1_17 C2_17 109.3(5) . . ?
O1_17 C1_17 C3_17 108.6(5) . . ?
O1_17 C1_17 C4_17 111.2(5) . . ?
C3_17 C1_17 C2_17 109.0(6) . . ?
C3_17 C1_17 C4_17 110.6(6) . . ?
C4_17 C1_17 C2_17 108.0(5) . . ?
F1_17 C2_17 C1_17 111.6(6) . . ?
F1_17 C2_17 F2_17 106.5(6) . . ?
F2_17 C2_17 C1_17 112.1(6) . . ?
F3_17 C2_17 C1_17 111.4(6) . . ?
F3_17 C2_17 F1_17 107.5(6) . . ?
F3_17 C2_17 F2_17 107.4(6) . . ?
F4_17 C3_17 C1_17 110.2(6) . . ?
F4_17 C3_17 F5_17 107.2(7) . . ?
F4_17 C3_17 F6_17 107.9(7) . . ?
F5_17 C3_17 C1_17 110.8(7) . . ?
F6_17 C3_17 C1_17 113.2(6) . . ?
F6_17 C3_17 F5_17 107.2(7) . . ?
F7_17 C4_17 C1_17 109.6(6) . . ?
F7_17 C4_17 F8_17 106.9(6) . . ?
F8_17 C4_17 C1_17 112.8(6) . . ?
F9_17 C4_17 C1_17 110.8(5) . . ?
F9_17 C4_17 F7_17 107.2(6) . . ?
F9_17 C4_17 F8_17 109.2(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5121
2 0.4879

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

data_p21_a
_database_code_depnum_ccdc_archive 'CCDC 1846097'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;
_audit_creation_date             2018-05-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Al C16 F36 O4, C9 H12 In'
_chemical_formula_sum            'C25 H12 Al F36 In O4'
_chemical_formula_weight         1202.15
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
F F 0.0171 0.0103 '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'
In In -0.7276 1.3100 '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'

# start Validation Reply Form
_vrf_PLAT307_p21_a               
;
PROBLEM: Isolated Metal Atom found in Structure (Unusual)        In1 Check 
RESPONSE: The metal atom in this structure is indeed almost isolated.
 Only contacts to HMB ligand.
;
# end Validation Reply Form 
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.6026(6)
_cell_length_b                   17.5964(11)
_cell_length_c                   11.1567(6)
_cell_angle_alpha                90
_cell_angle_beta                 113.373(3)
_cell_angle_gamma                90
_cell_volume                     1910.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9329
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.79
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0864 before and 0.0616 after correction. The Ratio of minimum to maximum transmission is 0.8373. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            32910
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.334
_diffrn_reflns_theta_min         1.989
_diffrn_ambient_temperature      100.01
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.869
_reflns_Friedel_fraction_full    0.967
_reflns_Friedel_fraction_max     0.914
_reflns_number_gt                7539
_reflns_number_total             8220
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.299
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details 
;
 Flack x determined using 3127 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.018(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         8220
_refine_ls_number_restraints     2911
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      0.920
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0461P)²+2.5337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1008
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1_4-C2_4 \\sim C1_4-C3_4 \\sim C1_4-C4_4
 C1_3-C2_3 \\sim C1_3-C3_3 \\sim C1_3-C4_3
 C1_2-C2_2 \\sim C1_2-C3_2 \\sim C1_2-C4_2
 C1_1-C2_1 \\sim C1_1-C3_1 \\sim C1_1-C4_1
 with sigma of 0.02
 F1_4-C2_4 \\sim F2_4-C2_4 \\sim F3_4-C2_4 \\sim F4_4-C3_4 \\sim F5_4-C3_4
\\sim F6_4-C3_4 \\sim F7_4-
 C4_4 \\sim F8_4-C4_4 \\sim F9_4-C4_4
 F1_3-C2_3 \\sim F2_3-C2_3 \\sim F3_3-C2_3 \\sim F4_3-C3_3 \\sim F5_3-C3_3
\\sim F6_3-C3_3 \\sim F7_3-
 C4_3 \\sim F8_3-C4_3 \\sim F9_3-C4_3
 F1_2-C2_2 \\sim F2_2-C2_2 \\sim F3_2-C2_2 \\sim F4_2-C3_2 \\sim F5_2-C3_2
\\sim F6_2-C3_2 \\sim F7_2-
 C4_2 \\sim F8_2-C4_2 \\sim F9_2-C4_2
 F1_1-C2_1 \\sim F2_1-C2_1 \\sim F3_1-C2_1 \\sim F4_1-C3_1 \\sim F5_1-C3_1
\\sim F6_1-C3_1 \\sim F7_1-
 C4_1 \\sim F8_1-C4_1 \\sim F9_1-C4_1
 with sigma of 0.02
 C2_4-C3_4 \\sim C3_4-C4_4 \\sim C2_4-C4_4
 C2_3-C3_3 \\sim C3_3-C4_3 \\sim C2_3-C4_3
 C2_2-C3_2 \\sim C3_2-C4_2 \\sim C2_2-C4_2
 C2_1-C3_1 \\sim C3_1-C4_1 \\sim C2_1-C4_1
 with sigma of 0.04
 O1_4-C2_4 \\sim O1_4-C3_4 \\sim O1_4-C4_4
 O1_3-C2_3 \\sim O1_3-C3_3 \\sim O1_3-C4_3
 O1_2-C2_2 \\sim O1_2-C3_2 \\sim O1_2-C4_2
 O1_1-C2_1 \\sim O1_1-C3_1 \\sim O1_1-C4_1
 with sigma of 0.04
 F1_4-F2_4 \\sim F2_4-F3_4 \\sim F3_4-F1_4 \\sim F4_4-F5_4 \\sim F5_4-F6_4
\\sim F6_4-F4_4 \\sim F7_4-
 F8_4 \\sim F8_4-F9_4 \\sim F9_4-F7_4
 F1_3-F2_3 \\sim F2_3-F3_3 \\sim F3_3-F1_3 \\sim F4_3-F5_3 \\sim F5_3-F6_3
\\sim F6_3-F4_3 \\sim F7_3-
 F8_3 \\sim F8_3-F9_3 \\sim F9_3-F7_3
 F1_2-F2_2 \\sim F2_2-F3_2 \\sim F3_2-F1_2 \\sim F4_2-F5_2 \\sim F5_2-F6_2
\\sim F6_2-F4_2 \\sim F7_2-
 F8_2 \\sim F8_2-F9_2 \\sim F9_2-F7_2
 F1_1-F2_1 \\sim F2_1-F3_1 \\sim F3_1-F1_1 \\sim F4_1-F5_1 \\sim F5_1-F6_1
\\sim F6_1-F4_1 \\sim F7_1-
 F8_1 \\sim F8_1-F9_1 \\sim F9_1-F7_1
 with sigma of 0.04
 O1_4-C1_4
 O1_3-C1_3
 O1_2-C1_2
 O1_1-C1_1
 with sigma of 0.02
 F1_4-C1_4 \\sim F2_4-C1_4 \\sim F3_4-C1_4 \\sim F4_4-C1_4 \\sim F5_4-C1_4
\\sim F6_4-C1_4 \\sim F7_4-
 C1_4 \\sim F8_4-C1_4 \\sim F9_4-C1_4
 F1_3-C1_3 \\sim F2_3-C1_3 \\sim F3_3-C1_3 \\sim F4_3-C1_3 \\sim F5_3-C1_3
\\sim F6_3-C1_3 \\sim F7_3-
 C1_3 \\sim F8_3-C1_3 \\sim F9_3-C1_3
 F1_2-C1_2 \\sim F2_2-C1_2 \\sim F3_2-C1_2 \\sim F4_2-C1_2 \\sim F5_2-C1_2
\\sim F6_2-C1_2 \\sim F7_2-
 C1_2 \\sim F8_2-C1_2 \\sim F9_2-C1_2
 F1_1-C1_1 \\sim F2_1-C1_1 \\sim F3_1-C1_1 \\sim F4_1-C1_1 \\sim F5_1-C1_1
\\sim F6_1-C1_1 \\sim F7_1-
 C1_1 \\sim F8_1-C1_1 \\sim F9_1-C1_1
 with sigma of 0.1
 Al1-O1_1 \\sim Al1-O1_2 \\sim Al1-O1_3 \\sim Al1-O1_4
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 O1_4, C1_4, C2_4, F1_4, F2_4, F3_4, C3_4, F4_4, F5_4, F6_4, C4_4, F7_4, F8_4,
 F9_4
 O1_3, C1_3, C2_3, F1_3, F2_3, F3_3, C3_3, F4_3, F5_3, F6_3, C4_3, F7_3, F8_3,
 F9_3
 O1_2, C1_2, C2_2, F1_2, F2_2, F3_2, C3_2, F4_2, F5_2, F6_2, C4_2, F7_2, F8_2,
 F9_2
 O1_1, C1_1, C2_1, F1_1, F2_1, F3_1, C3_1, F4_1, F5_1, F6_1, C4_1, F7_1, F8_1,
 F9_1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{O1_3, C1_3, C2_3, F1_3, F2_3, F3_3, C3_3, F4_3, F5_3, F6_3, C4_3, F7_3, F8_3,
F9_3}
{O1_2, C1_2, C2_2, F1_2, F2_2, F3_2, C3_2, F4_2, F5_2, F6_2, C4_2, F7_2, F8_2,
F9_2}
{O1_1, C1_1, C2_1, F1_1, F2_1, F3_1, C3_1, F4_1, F5_1, F6_1, C4_1, F7_1, F8_1,
F9_1}
as
{O1_4, C1_4, C2_4, F1_4, F2_4, F3_4, C3_4, F4_4, F5_4, F6_4, C4_4, F7_4, F8_4,
F9_4} sigma for 1-2: 0.02 1-3: 0.04
6.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C4(H4)
6.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In -0.34736(4) 0.69943(3) 0.28036(4) 0.03305(12) Uani 1 1 d . U . . .
C1 C -0.1894(6) 0.6165(4) 0.1571(6) 0.0283(13) Uani 1 1 d . U . . .
C6 C -0.3153(7) 0.5781(4) 0.1166(7) 0.0314(14) Uani 1 1 d . U . . .
H6 H -0.317265 0.527719 0.146578 0.038 Uiso 1 1 calc R . . . .
Al1 Al 0.71462(17) 0.43008(10) 0.63695(18) 0.0207(4) Uani 1 1 d D U . . .
C2 C -0.1881(6) 0.6911(5) 0.1139(6) 0.0322(15) Uani 1 1 d . U . . .
H2 H -0.103604 0.717966 0.141340 0.039 Uiso 1 1 calc R . . . .
C3 C -0.3093(7) 0.7268(4) 0.0310(7) 0.0340(16) Uani 1 1 d . U . . .
C4 C -0.4321(6) 0.6869(4) -0.0074(6) 0.0323(16) Uani 1 1 d . U . . .
H4 H -0.514928 0.710965 -0.062933 0.039 Uiso 1 1 calc R . . . .
C5 C -0.4370(7) 0.6117(4) 0.0337(7) 0.0318(15) Uani 1 1 d . U . . .
C7 C -0.0555(7) 0.5792(4) 0.2439(7) 0.0354(16) Uani 1 1 d . U . . .
H7A H 0.010633 0.583182 0.202957 0.053 Uiso 1 1 calc GR . . . .
H7B H -0.072005 0.525468 0.256019 0.053 Uiso 1 1 calc GR . . . .
H7C H -0.018625 0.604710 0.328934 0.053 Uiso 1 1 calc GR . . . .
C9 C -0.5715(7) 0.5687(5) -0.0113(9) 0.0440(19) Uani 1 1 d . U . . .
H9A H -0.612363 0.566439 -0.106920 0.066 Uiso 1 1 calc GR . . . .
H9B H -0.634532 0.594738 0.019664 0.066 Uiso 1 1 calc GR . . . .
H9C H -0.554537 0.516963 0.024159 0.066 Uiso 1 1 calc GR . . . .
C8 C -0.3046(9) 0.8058(5) -0.0185(9) 0.047(2) Uani 1 1 d . U . . .
H8A H -0.398332 0.825500 -0.061933 0.071 Uiso 1 1 calc GR . . . .
H8B H -0.260419 0.804576 -0.080736 0.071 Uiso 1 1 calc GR . . . .
H8C H -0.251951 0.838937 0.055061 0.071 Uiso 1 1 calc GR . . . .
O1_4 O 0.7470(5) 0.3830(3) 0.5155(4) 0.0267(10) Uani 1 1 d D U . . .
C1_4 C 0.8218(6) 0.3286(4) 0.4906(6) 0.0281(13) Uani 1 1 d D U . . .
C2_4 C 0.9778(7) 0.3425(4) 0.5677(7) 0.0351(14) Uani 1 1 d D U . . .
F1_4 F 1.0207(5) 0.4000(3) 0.5155(5) 0.0497(11) Uani 1 1 d D U . . .
F2_4 F 1.0547(4) 0.2825(3) 0.5708(5) 0.0472(11) Uani 1 1 d D U . . .
F3_4 F 1.0041(4) 0.3614(3) 0.6904(4) 0.0460(11) Uani 1 1 d D U . . .
C3_4 C 0.7848(7) 0.2485(4) 0.5254(7) 0.0348(14) Uani 1 1 d D U . . .
F4_4 F 0.6506(4) 0.2428(3) 0.4940(5) 0.0473(11) Uani 1 1 d D U . . .
F5_4 F 0.8454(5) 0.2353(2) 0.6531(4) 0.0450(11) Uani 1 1 d D U . . .
F6_4 F 0.8218(4) 0.1929(3) 0.4648(4) 0.0432(9) Uani 1 1 d D U . . .
C4_4 C 0.7898(7) 0.3315(4) 0.3424(6) 0.0356(15) Uani 1 1 d D U . . .
F7_4 F 0.6656(5) 0.3016(3) 0.2730(4) 0.0471(11) Uani 1 1 d D U . . .
F8_4 F 0.8809(5) 0.2928(3) 0.3112(4) 0.0449(11) Uani 1 1 d D U . . .
F9_4 F 0.7881(5) 0.4025(2) 0.3027(4) 0.0427(10) Uani 1 1 d D U . . .
O1_3 O 0.8299(4) 0.5013(3) 0.7130(4) 0.0272(9) Uani 1 1 d D U . . .
C1_3 C 0.8700(6) 0.5733(4) 0.7079(6) 0.0311(13) Uani 1 1 d D U . . .
C2_3 C 1.0033(9) 0.5875(5) 0.8296(8) 0.053(2) Uani 1 1 d D U . . .
F1_3 F 0.9801(7) 0.5989(3) 0.9356(5) 0.0778(19) Uani 1 1 d D U . . .
F2_3 F 1.0738(6) 0.6479(3) 0.8147(5) 0.0668(16) Uani 1 1 d D U . . .
F3_3 F 1.0869(5) 0.5277(3) 0.8513(6) 0.0692(17) Uani 1 1 d D U . . .
C3_3 C 0.8987(7) 0.5854(4) 0.5834(7) 0.0360(15) Uani 1 1 d D U . . .
F4_3 F 0.7975(5) 0.5545(3) 0.4792(4) 0.0433(10) Uani 1 1 d D U . . .
F5_3 F 1.0147(5) 0.5533(3) 0.5936(5) 0.0517(12) Uani 1 1 d D U . . .
F6_3 F 0.9061(5) 0.6586(2) 0.5556(5) 0.0447(11) Uani 1 1 d D U . . .
C4_3 C 0.7597(8) 0.6319(4) 0.7090(8) 0.0468(18) Uani 1 1 d D U . . .
F7_3 F 0.6595(5) 0.6371(3) 0.5905(6) 0.0558(13) Uani 1 1 d D U . . .
F8_3 F 0.8113(6) 0.7005(4) 0.7454(6) 0.0717(15) Uani 1 1 d D U . . .
F9_3 F 0.7029(6) 0.6086(3) 0.7887(6) 0.0664(16) Uani 1 1 d D U . . .
O1_2 O 0.5541(4) 0.4703(3) 0.5650(4) 0.0276(9) Uani 1 1 d D U . . .
C1_2 C 0.4219(6) 0.4657(4) 0.4784(6) 0.0329(14) Uani 1 1 d D U . . .
C2_2 C 0.4047(7) 0.5140(5) 0.3571(7) 0.0486(19) Uani 1 1 d D U . . .
F1_2 F 0.4043(6) 0.5884(3) 0.3823(6) 0.0708(16) Uani 1 1 d D U . . .
F2_2 F 0.2880(5) 0.4992(4) 0.2543(5) 0.0652(16) Uani 1 1 d D U . . .
F3_2 F 0.5066(5) 0.5019(4) 0.3197(5) 0.0637(15) Uani 1 1 d D U . . .
C3_2 C 0.3785(7) 0.3832(4) 0.4353(7) 0.0423(17) Uani 1 1 d D U . . .
F4_2 F 0.4293(5) 0.3356(3) 0.5375(5) 0.0502(11) Uani 1 1 d D U . . .
F5_2 F 0.4258(5) 0.3598(3) 0.3484(5) 0.0567(13) Uani 1 1 d D U . . .
F6_2 F 0.2419(4) 0.3738(3) 0.3823(5) 0.0551(13) Uani 1 1 d D U . . .
C4_2 C 0.3287(7) 0.4983(5) 0.5438(8) 0.0454(17) Uani 1 1 d D U . . .
F7_2 F 0.3163(4) 0.4488(3) 0.6291(5) 0.0523(12) Uani 1 1 d D U . . .
F8_2 F 0.2041(5) 0.5156(3) 0.4576(5) 0.0573(14) Uani 1 1 d D U . . .
F9_2 F 0.3852(5) 0.5607(3) 0.6134(5) 0.0564(13) Uani 1 1 d D U . . .
O1_1 O 0.7303(4) 0.3638(3) 0.7571(4) 0.0261(10) Uani 1 1 d D U . . .
C1_1 C 0.7476(6) 0.3538(3) 0.8820(6) 0.0261(12) Uani 1 1 d D U . . .
C2_1 C 0.6239(6) 0.3871(4) 0.9051(6) 0.0285(13) Uani 1 1 d D U . . .
F1_1 F 0.5951(4) 0.4570(2) 0.8549(4) 0.0343(9) Uani 1 1 d D U . . .
F2_1 F 0.6433(4) 0.3917(2) 1.0301(4) 0.0374(9) Uani 1 1 d D U . . .
F3_1 F 0.5101(4) 0.3455(2) 0.8448(4) 0.0322(8) Uani 1 1 d D U . . .
C3_1 C 0.7544(6) 0.2660(4) 0.9083(7) 0.0324(14) Uani 1 1 d D U . . .
F4_1 F 0.8774(4) 0.2390(3) 0.9236(4) 0.0407(10) Uani 1 1 d D U . . .
F5_1 F 0.6612(4) 0.2288(2) 0.8099(4) 0.0349(9) Uani 1 1 d D U . . .
F6_1 F 0.7330(4) 0.2495(2) 1.0163(4) 0.0374(9) Uani 1 1 d D U . . .
C4_1 C 0.8818(6) 0.3907(4) 0.9791(6) 0.0339(15) Uani 1 1 d D U . . .
F7_1 F 0.9822(4) 0.3809(3) 0.9377(4) 0.0411(10) Uani 1 1 d D U . . .
F8_1 F 0.9224(5) 0.3625(3) 1.0984(4) 0.0468(12) Uani 1 1 d D U . . .
F9_1 F 0.8648(4) 0.4658(2) 0.9887(4) 0.0418(10) Uani 1 1 d D 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
In1 C1 2.941(6) . ?
In1 C6 2.917(7) . ?
In1 C2 2.968(6) . ?
In1 C3 3.005(7) . ?
In1 C4 2.979(6) . ?
In1 C5 2.963(7) . ?
C1 C6 1.401(9) . ?
C1 C2 1.401(11) . ?
C1 C7 1.515(9) . ?
C6 C5 1.387(10) . ?
C2 C3 1.398(10) . ?
C3 C4 1.389(10) . ?
C3 C8 1.505(11) . ?
C4 C5 1.408(11) . ?
C5 C9 1.514(10) . ?
O1_4 Al1 1.735(5) . ?
O1_4 C1_4 1.341(7) . ?
C1_4 C2_4 1.551(8) . ?
C1_4 C3_4 1.552(9) . ?
C1_4 C4_4 1.552(8) . ?
C2_4 F1_4 1.336(8) . ?
C2_4 F2_4 1.325(8) . ?
C2_4 F3_4 1.326(8) . ?
C3_4 F4_4 1.327(8) . ?
C3_4 F5_4 1.331(8) . ?
C3_4 F6_4 1.334(7) . ?
C4_4 F7_4 1.343(8) . ?
C4_4 F8_4 1.335(7) . ?
C4_4 F9_4 1.322(8) . ?
O1_3 Al1 1.720(5) . ?
O1_3 C1_3 1.345(8) . ?
C1_3 C2_3 1.543(9) . ?
C1_3 C3_3 1.551(9) . ?
C1_3 C4_3 1.563(9) . ?
C2_3 F1_3 1.315(10) . ?
C2_3 F2_3 1.345(8) . ?
C2_3 F3_3 1.336(10) . ?
C3_3 F4_3 1.345(8) . ?
C3_3 F5_3 1.316(8) . ?
C3_3 F6_3 1.334(8) . ?
C4_3 F7_3 1.331(9) . ?
C4_3 F8_3 1.322(9) . ?
C4_3 F9_3 1.321(8) . ?
O1_2 Al1 1.720(4) . ?
O1_2 C1_2 1.352(7) . ?
C1_2 C2_2 1.546(9) . ?
C1_2 C3_2 1.542(10) . ?
C1_2 C4_2 1.553(9) . ?
C2_2 F1_2 1.338(10) . ?
C2_2 F2_2 1.337(9) . ?
C2_2 F3_2 1.321(8) . ?
C3_2 F4_2 1.343(9) . ?
C3_2 F5_2 1.322(8) . ?
C3_2 F6_2 1.340(8) . ?
C4_2 F7_2 1.334(9) . ?
C4_2 F8_2 1.325(8) . ?
C4_2 F9_2 1.341(9) . ?
O1_1 Al1 1.735(5) . ?
O1_1 C1_1 1.343(7) . ?
C1_1 C2_1 1.548(8) . ?
C1_1 C3_1 1.569(8) . ?
C1_1 C4_1 1.548(8) . ?
C2_1 F1_1 1.335(7) . ?
C2_1 F2_1 1.329(7) . ?
C2_1 F3_1 1.342(7) . ?
C3_1 F4_1 1.334(7) . ?
C3_1 F5_1 1.323(8) . ?
C3_1 F6_1 1.344(7) . ?
C4_1 F7_1 1.329(7) . ?
C4_1 F8_1 1.322(7) . ?
C4_1 F9_1 1.342(8) . ?

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 In1 C2 27.4(2) . . ?
C1 In1 C3 48.38(19) . . ?
C1 In1 C4 56.19(18) . . ?
C1 In1 C5 48.69(18) . . ?
C6 In1 C1 27.67(18) . . ?
C6 In1 C2 48.3(2) . . ?
C6 In1 C3 56.3(2) . . ?
C6 In1 C4 48.0(2) . . ?
C6 In1 C5 27.28(19) . . ?
C2 In1 C3 27.07(19) . . ?
C2 In1 C4 47.55(17) . . ?
C4 In1 C3 26.84(19) . . ?
C5 In1 C2 56.34(19) . . ?
C5 In1 C3 48.3(2) . . ?
C5 In1 C4 27.4(2) . . ?
C6 C1 In1 75.2(4) . . ?
C6 C1 C7 121.9(6) . . ?
C2 C1 In1 77.3(4) . . ?
C2 C1 C6 118.7(6) . . ?
C2 C1 C7 119.5(6) . . ?
C7 C1 In1 118.6(4) . . ?
C1 C6 In1 77.1(4) . . ?
C5 C6 In1 78.2(4) . . ?
C5 C6 C1 121.6(7) . . ?
O1_3 Al1 O1_4 114.3(2) . . ?
O1_3 Al1 O1_1 106.1(2) . . ?
O1_2 Al1 O1_4 107.4(2) . . ?
O1_2 Al1 O1_3 108.0(2) . . ?
O1_2 Al1 O1_1 114.3(2) . . ?
O1_1 Al1 O1_4 107.1(2) . . ?
C1 C2 In1 75.2(4) . . ?
C3 C2 In1 77.9(4) . . ?
C3 C2 C1 121.1(6) . . ?
C2 C3 In1 75.0(4) . . ?
C2 C3 C8 120.1(7) . . ?
C4 C3 In1 75.6(4) . . ?
C4 C3 C2 118.7(7) . . ?
C4 C3 C8 121.1(7) . . ?
C8 C3 In1 121.6(5) . . ?
C3 C4 In1 77.6(4) . . ?
C3 C4 C5 121.7(6) . . ?
C5 C4 In1 75.7(4) . . ?
C6 C5 In1 74.5(4) . . ?
C6 C5 C4 118.3(6) . . ?
C6 C5 C9 120.8(7) . . ?
C4 C5 In1 76.9(4) . . ?
C4 C5 C9 120.9(6) . . ?
C9 C5 In1 118.8(4) . . ?
C1_4 O1_4 Al1 145.0(4) . . ?
O1_4 C1_4 C2_4 111.1(5) . . ?
O1_4 C1_4 C3_4 111.6(5) . . ?
O1_4 C1_4 C4_4 107.4(5) . . ?
C2_4 C1_4 C3_4 108.9(5) . . ?
C2_4 C1_4 C4_4 108.7(5) . . ?
C3_4 C1_4 C4_4 109.1(5) . . ?
F1_4 C2_4 C1_4 110.5(6) . . ?
F2_4 C2_4 C1_4 113.5(6) . . ?
F2_4 C2_4 F1_4 107.6(5) . . ?
F2_4 C2_4 F3_4 107.4(6) . . ?
F3_4 C2_4 C1_4 110.7(5) . . ?
F3_4 C2_4 F1_4 106.9(6) . . ?
F4_4 C3_4 C1_4 110.7(5) . . ?
F4_4 C3_4 F5_4 106.3(5) . . ?
F4_4 C3_4 F6_4 108.1(6) . . ?
F5_4 C3_4 C1_4 111.3(5) . . ?
F6_4 C3_4 C1_4 112.6(5) . . ?
F6_4 C3_4 F5_4 107.5(5) . . ?
F7_4 C4_4 C1_4 110.5(5) . . ?
F8_4 C4_4 C1_4 112.7(5) . . ?
F8_4 C4_4 F7_4 107.2(6) . . ?
F9_4 C4_4 C1_4 110.9(5) . . ?
F9_4 C4_4 F7_4 107.3(6) . . ?
F9_4 C4_4 F8_4 108.1(5) . . ?
C1_3 O1_3 Al1 147.1(4) . . ?
O1_3 C1_3 C2_3 108.1(5) . . ?
O1_3 C1_3 C3_3 110.2(5) . . ?
O1_3 C1_3 C4_3 111.8(5) . . ?
C2_3 C1_3 C3_3 109.2(5) . . ?
C2_3 C1_3 C4_3 108.2(6) . . ?
C3_3 C1_3 C4_3 109.3(5) . . ?
F1_3 C2_3 C1_3 112.5(7) . . ?
F1_3 C2_3 F2_3 107.6(7) . . ?
F1_3 C2_3 F3_3 107.7(7) . . ?
F2_3 C2_3 C1_3 112.3(6) . . ?
F3_3 C2_3 C1_3 110.0(6) . . ?
F3_3 C2_3 F2_3 106.5(7) . . ?
F4_3 C3_3 C1_3 110.2(5) . . ?
F5_3 C3_3 C1_3 111.9(6) . . ?
F5_3 C3_3 F4_3 107.4(6) . . ?
F5_3 C3_3 F6_3 107.2(5) . . ?
F6_3 C3_3 C1_3 113.0(6) . . ?
F6_3 C3_3 F4_3 106.9(6) . . ?
F7_3 C4_3 C1_3 110.0(6) . . ?
F8_3 C4_3 C1_3 112.7(6) . . ?
F8_3 C4_3 F7_3 108.2(7) . . ?
F8_3 C4_3 F9_3 108.7(6) . . ?
F9_3 C4_3 C1_3 110.1(6) . . ?
F9_3 C4_3 F7_3 107.0(7) . . ?
C1_2 O1_2 Al1 149.5(5) . . ?
O1_2 C1_2 C2_2 108.8(5) . . ?
O1_2 C1_2 C3_2 112.1(5) . . ?
O1_2 C1_2 C4_2 108.3(6) . . ?
C2_2 C1_2 C4_2 109.4(6) . . ?
C3_2 C1_2 C2_2 109.1(6) . . ?
C3_2 C1_2 C4_2 109.1(6) . . ?
F1_2 C2_2 C1_2 111.3(6) . . ?
F2_2 C2_2 C1_2 113.0(6) . . ?
F2_2 C2_2 F1_2 107.0(7) . . ?
F3_2 C2_2 C1_2 111.1(6) . . ?
F3_2 C2_2 F1_2 107.1(7) . . ?
F3_2 C2_2 F2_2 106.9(6) . . ?
F4_2 C3_2 C1_2 110.6(6) . . ?
F5_2 C3_2 C1_2 111.6(6) . . ?
F5_2 C3_2 F4_2 106.7(6) . . ?
F5_2 C3_2 F6_2 107.3(6) . . ?
F6_2 C3_2 C1_2 113.0(6) . . ?
F6_2 C3_2 F4_2 107.3(6) . . ?
F7_2 C4_2 C1_2 110.8(6) . . ?
F7_2 C4_2 F9_2 105.6(6) . . ?
F8_2 C4_2 C1_2 112.4(6) . . ?
F8_2 C4_2 F7_2 108.5(6) . . ?
F8_2 C4_2 F9_2 108.6(6) . . ?
F9_2 C4_2 C1_2 110.6(6) . . ?
C1_1 O1_1 Al1 145.2(4) . . ?
O1_1 C1_1 C2_1 110.3(5) . . ?
O1_1 C1_1 C3_1 107.5(5) . . ?
O1_1 C1_1 C4_1 112.4(5) . . ?
C2_1 C1_1 C3_1 108.7(5) . . ?
C2_1 C1_1 C4_1 109.2(5) . . ?
C4_1 C1_1 C3_1 108.7(5) . . ?
F1_1 C2_1 C1_1 110.3(5) . . ?
F1_1 C2_1 F3_1 106.3(5) . . ?
F2_1 C2_1 C1_1 114.1(5) . . ?
F2_1 C2_1 F1_1 107.4(5) . . ?
F2_1 C2_1 F3_1 107.0(5) . . ?
F3_1 C2_1 C1_1 111.2(5) . . ?
F4_1 C3_1 C1_1 110.2(5) . . ?
F4_1 C3_1 F6_1 108.3(5) . . ?
F5_1 C3_1 C1_1 111.6(5) . . ?
F5_1 C3_1 F4_1 107.5(5) . . ?
F5_1 C3_1 F6_1 107.5(5) . . ?
F6_1 C3_1 C1_1 111.6(5) . . ?
F7_1 C4_1 C1_1 110.0(5) . . ?
F7_1 C4_1 F9_1 107.9(5) . . ?
F8_1 C4_1 C1_1 112.8(5) . . ?
F8_1 C4_1 F7_1 108.3(5) . . ?
F8_1 C4_1 F9_1 106.9(5) . . ?
F9_1 C4_1 C1_1 110.7(5) . . ?

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

data_P21n_b_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1846096'
_audit_update_record             
;
2018-07-23 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;
_audit_creation_date             2018-05-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Al C16 F36 O4, C12 H18 In'
_chemical_formula_sum            'C28 H18 Al F36 In O4'
_chemical_formula_weight         1244.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
F F 0.0171 0.0103 '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'
In In -0.7276 1.3100 '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'

# start Validation Reply Form
_vrf_PLAT307_P21n_b              
;
PROBLEM: Isolated Metal Atom found in Structure (Unusual)        In1 Check 
RESPONSE: The metal atom in this structure is indeed almost isolated.
 Only contacts to HMB ligand.
;
# end Validation Reply Form

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

_cell_length_a                   10.57120(10)
_cell_length_b                   14.7281(2)
_cell_length_c                   26.0049(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.3630(10)
_cell_angle_gamma                90
_cell_volume                     3982.75(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.60
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.7470
_exptl_absorpt_correction_T_min  0.6658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0508 before and 0.0387 after correction. The Ratio of minimum to maximum transmission is 0.8913. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.075
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            77243
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.703
_diffrn_reflns_theta_min         1.592
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12792
_reflns_number_total             16521
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL-1997 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     764
_refine_ls_number_reflns         16521
_refine_ls_number_restraints     4418
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0339P)²+1.3194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0803
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1_5-C2_5 \\sim C1_5-C3_5 \\sim C1_5-C4_5
 C1_4-C2_4 \\sim C1_4-C3_4 \\sim C1_4-C4_4
 C1_3-C2_3 \\sim C1_3-C3_3 \\sim C1_3-C4_3
 C1_2-C2_2 \\sim C1_2-C3_2 \\sim C1_2-C4_2
 C1_1-C2_1 \\sim C1_1-C3_1 \\sim C1_1-C4_1
 with sigma of 0.02
 F1_5-C2_5 \\sim F2_5-C2_5 \\sim F3_5-C2_5 \\sim F4_5-C3_5 \\sim F5_5-C3_5
\\sim F6_5-C3_5 \\sim F7_5-
 C4_5 \\sim F8_5-C4_5 \\sim F9_5-C4_5
 F1_4-C2_4 \\sim F2_4-C2_4 \\sim F3_4-C2_4 \\sim F4_4-C3_4 \\sim F5_4-C3_4
\\sim F6_4-C3_4 \\sim F7_4-
 C4_4 \\sim F8_4-C4_4 \\sim F9_4-C4_4
 F1_3-C2_3 \\sim F2_3-C2_3 \\sim F3_3-C2_3 \\sim F4_3-C3_3 \\sim F5_3-C3_3
\\sim F6_3-C3_3 \\sim F7_3-
 C4_3 \\sim F8_3-C4_3 \\sim F9_3-C4_3
 F1_2-C2_2 \\sim F2_2-C2_2 \\sim F3_2-C2_2 \\sim F4_2-C3_2 \\sim F5_2-C3_2
\\sim F6_2-C3_2 \\sim F7_2-
 C4_2 \\sim F8_2-C4_2 \\sim F9_2-C4_2
 F1_1-C2_1 \\sim F2_1-C2_1 \\sim F3_1-C2_1 \\sim F4_1-C3_1 \\sim F5_1-C3_1
\\sim F6_1-C3_1 \\sim F7_1-
 C4_1 \\sim F8_1-C4_1 \\sim F9_1-C4_1
 with sigma of 0.02
 C2_5-C3_5 \\sim C3_5-C4_5 \\sim C2_5-C4_5
 C2_4-C3_4 \\sim C3_4-C4_4 \\sim C2_4-C4_4
 C2_3-C3_3 \\sim C3_3-C4_3 \\sim C2_3-C4_3
 C2_2-C3_2 \\sim C3_2-C4_2 \\sim C2_2-C4_2
 C2_1-C3_1 \\sim C3_1-C4_1 \\sim C2_1-C4_1
 with sigma of 0.04
 O1_5-C2_5 \\sim O1_5-C3_5 \\sim O1_5-C4_5
 O1_4-C2_4 \\sim O1_4-C3_4 \\sim O1_4-C4_4
 O1_3-C2_3 \\sim O1_3-C3_3 \\sim O1_3-C4_3
 O1_2-C2_2 \\sim O1_2-C3_2 \\sim O1_2-C4_2
 O1_1-C2_1 \\sim O1_1-C3_1 \\sim O1_1-C4_1
 with sigma of 0.04
 F1_5-F2_5 \\sim F2_5-F3_5 \\sim F3_5-F1_5 \\sim F4_5-F5_5 \\sim F5_5-F6_5
\\sim F6_5-F4_5 \\sim F7_5-
 F8_5 \\sim F8_5-F9_5 \\sim F9_5-F7_5
 F1_4-F2_4 \\sim F2_4-F3_4 \\sim F3_4-F1_4 \\sim F4_4-F5_4 \\sim F5_4-F6_4
\\sim F6_4-F4_4 \\sim F7_4-
 F8_4 \\sim F8_4-F9_4 \\sim F9_4-F7_4
 F1_3-F2_3 \\sim F2_3-F3_3 \\sim F3_3-F1_3 \\sim F4_3-F5_3 \\sim F5_3-F6_3
\\sim F6_3-F4_3 \\sim F7_3-
 F8_3 \\sim F8_3-F9_3 \\sim F9_3-F7_3
 F1_2-F2_2 \\sim F2_2-F3_2 \\sim F3_2-F1_2 \\sim F4_2-F5_2 \\sim F5_2-F6_2
\\sim F6_2-F4_2 \\sim F7_2-
 F8_2 \\sim F8_2-F9_2 \\sim F9_2-F7_2
 F1_1-F2_1 \\sim F2_1-F3_1 \\sim F3_1-F1_1 \\sim F4_1-F5_1 \\sim F5_1-F6_1
\\sim F6_1-F4_1 \\sim F7_1-
 F8_1 \\sim F8_1-F9_1 \\sim F9_1-F7_1
 with sigma of 0.04
 O1_5-C1_5
 O1_4-C1_4
 O1_3-C1_3
 O1_2-C1_2
 O1_1-C1_1
 with sigma of 0.02
 F1_5-C1_5 \\sim F2_5-C1_5 \\sim F3_5-C1_5 \\sim F4_5-C1_5 \\sim F5_5-C1_5
\\sim F6_5-C1_5 \\sim F7_5-
 C1_5 \\sim F8_5-C1_5 \\sim F9_5-C1_5
 F1_4-C1_4 \\sim F2_4-C1_4 \\sim F3_4-C1_4 \\sim F4_4-C1_4 \\sim F5_4-C1_4
\\sim F6_4-C1_4 \\sim F7_4-
 C1_4 \\sim F8_4-C1_4 \\sim F9_4-C1_4
 F1_3-C1_3 \\sim F2_3-C1_3 \\sim F3_3-C1_3 \\sim F4_3-C1_3 \\sim F5_3-C1_3
\\sim F6_3-C1_3 \\sim F7_3-
 C1_3 \\sim F8_3-C1_3 \\sim F9_3-C1_3
 F1_2-C1_2 \\sim F2_2-C1_2 \\sim F3_2-C1_2 \\sim F4_2-C1_2 \\sim F5_2-C1_2
\\sim F6_2-C1_2 \\sim F7_2-
 C1_2 \\sim F8_2-C1_2 \\sim F9_2-C1_2
 F1_1-C1_1 \\sim F2_1-C1_1 \\sim F3_1-C1_1 \\sim F4_1-C1_1 \\sim F5_1-C1_1
\\sim F6_1-C1_1 \\sim F7_1-
 C1_1 \\sim F8_1-C1_1 \\sim F9_1-C1_1
 with sigma of 0.1
 Al1-O1_1 \\sim Al1-O1_2 \\sim Al1-O1_3 \\sim Al1-O1_4 \\sim Al1-O1_5
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 O1_5, C1_5, C2_5, F1_5, F2_5, F3_5, C3_5, F4_5, F5_5, F6_5, C4_5, F7_5, F8_5,
 F9_5
 O1_4, C1_4, C2_4, F1_4, F2_4, F3_4, C3_4, F4_4, F5_4, F6_4, C4_4, F7_4, F8_4,
 F9_4
 O1_3, C1_3, C2_3, F1_3, F2_3, F3_3, C3_3, F4_3, F5_3, F6_3, C4_3, F7_3, F8_3,
 F9_3
 O1_2, C1_2, C2_2, F1_2, F2_2, F3_2, C3_2, F4_2, F5_2, F6_2, C4_2, F7_2, F8_2,
 F9_2
 O1_1, C1_1, C2_1, F1_1, F2_1, F3_1, C3_1, F4_1, F5_1, F6_1, C4_1, F7_1, F8_1,
 F9_1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{O1_4, C1_4, C2_4, F1_4, F2_4, F3_4, C3_4, F4_4, F5_4, F6_4, C4_4, F7_4, F8_4,
F9_4}
{O1_3, C1_3, C2_3, F1_3, F2_3, F3_3, C3_3, F4_3, F5_3, F6_3, C4_3, F7_3, F8_3,
F9_3}
{O1_2, C1_2, C2_2, F1_2, F2_2, F3_2, C3_2, F4_2, F5_2, F6_2, C4_2, F7_2, F8_2,
F9_2}
{O1_1, C1_1, C2_1, F1_1, F2_1, F3_1, C3_1, F4_1, F5_1, F6_1, C4_1, F7_1, F8_1,
F9_1}
as
{O1_5, C1_5, C2_5, F1_5, F2_5, F3_5, C3_5, F4_5, F5_5, F6_5, C4_5, F7_5, F8_5,
F9_5} sigma for 1-2: 0.02 1-3: 0.04
6. Others
 Sof(O1)=Sof(C1)=Sof(C2)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(C3)=Sof(F4)=Sof(F5)=
 Sof(F6)=Sof(C4)=Sof(F7)=Sof(F8)=Sof(F9)=1-FVAR(1)
 Sof(O1)=Sof(C1)=Sof(C2)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(C3)=Sof(F4)=Sof(F5)=
 Sof(F6)=Sof(C4)=Sof(F7)=Sof(F8)=Sof(F9)=FVAR(1)
7.a Idealised Me refined as rotating group:
 C9(H01A,H01B,H01C), C12(H01J,H01K,H01L), C11(H01P,H01Q,H01R), C10(H01G,H01H,
 H01I), C8(H01D,H01E,H01F), C7(H01M,H01N,H01O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.17710(2) 0.74458(2) 0.34965(2) 0.02595(3) Uani 1 1 d . U . . .
Al1 Al 0.66450(3) 0.74252(2) 0.62183(2) 0.01155(6) Uani 1 1 d D U . . .
C1 C 0.08689(12) 0.72984(10) 0.44774(5) 0.0199(2) Uani 1 1 d . U . . .
C2 C 0.01394(12) 0.66462(9) 0.41531(5) 0.0195(2) Uani 1 1 d . U . . .
C5 C -0.00987(12) 0.85044(9) 0.38939(5) 0.0182(2) Uani 1 1 d . U . . .
C4 C -0.08466(12) 0.78556(9) 0.35772(5) 0.0186(2) Uani 1 1 d . U . . .
C3 C -0.07131(12) 0.69238(9) 0.37005(5) 0.0190(2) Uani 1 1 d . U . . .
C9 C -0.15215(16) 0.62325(11) 0.33595(6) 0.0307(3) Uani 1 1 d . U . . .
H01A H -0.176162 0.647305 0.300398 0.046 Uiso 1 1 calc GR . . . .
H01B H -0.230056 0.610428 0.350183 0.046 Uiso 1 1 calc GR . . . .
H01C H -0.102703 0.567144 0.335148 0.046 Uiso 1 1 calc GR . . . .
C12 C 0.14150(15) 0.89328(12) 0.47266(6) 0.0324(3) Uani 1 1 d . U . . .
H01J H 0.229606 0.901303 0.466532 0.049 Uiso 1 1 calc GR . . . .
H01K H 0.143627 0.873076 0.508716 0.049 Uiso 1 1 calc GR . . . .
H01L H 0.095272 0.951123 0.466979 0.049 Uiso 1 1 calc GR . . . .
C11 C -0.02311(15) 0.94979(10) 0.37543(7) 0.0318(3) Uani 1 1 d . U . . .
H01P H -0.038341 0.956559 0.337322 0.048 Uiso 1 1 calc GR . . . .
H01Q H 0.056071 0.981773 0.390679 0.048 Uiso 1 1 calc GR . . . .
H01R H -0.095680 0.975610 0.389209 0.048 Uiso 1 1 calc GR . . . .
C10 C -0.18731(15) 0.81543(13) 0.31256(6) 0.0333(3) Uani 1 1 d . U . . .
H01G H -0.187923 0.881845 0.310264 0.050 Uiso 1 1 calc GR . . . .
H01H H -0.271500 0.794070 0.318255 0.050 Uiso 1 1 calc GR . . . .
H01I H -0.168947 0.789697 0.279937 0.050 Uiso 1 1 calc GR . . . .
C8 C 0.02316(16) 0.56626(10) 0.43199(6) 0.0306(3) Uani 1 1 d . U . . .
H01D H -0.048764 0.532226 0.411856 0.046 Uiso 1 1 calc GR . . . .
H01E H 0.019688 0.562055 0.469325 0.046 Uiso 1 1 calc GR . . . .
H01F H 0.104530 0.540692 0.425632 0.046 Uiso 1 1 calc GR . . . .
C7 C 0.17579(15) 0.69910(13) 0.49649(6) 0.0324(3) Uani 1 1 d . U . . .
H01M H 0.218516 0.642668 0.489288 0.049 Uiso 1 1 calc GR . . . .
H01N H 0.126107 0.688548 0.524322 0.049 Uiso 1 1 calc GR . . . .
H01O H 0.240596 0.746079 0.507605 0.049 Uiso 1 1 calc GR . . . .
C6 C 0.07370(12) 0.82295(9) 0.43534(5) 0.0191(2) Uani 1 1 d . U . . .
O1_5 O 0.8299(11) 0.7551(16) 0.6359(7) 0.0125(16) Uani 0.298(2) 1 d D U P A 2
C1_5 C 0.9333(10) 0.7403(6) 0.6732(4) 0.0167(17) Uani 0.298(2) 1 d D U P A 2
C2_5 C 0.9435(4) 0.6406(3) 0.69238(18) 0.0250(10) Uani 0.298(2) 1 d D U P A 2
F1_5 F 0.8681(6) 0.6256(4) 0.7274(2) 0.0325(11) Uani 0.298(2) 1 d D U P A 2
F2_5 F 1.0651(8) 0.6197(9) 0.7145(4) 0.0386(18) Uani 0.298(2) 1 d D U P A 2
F3_5 F 0.914(2) 0.5839(14) 0.6519(7) 0.039(4) Uani 0.298(2) 1 d D U P A 2
C3_5 C 1.0548(4) 0.7614(3) 0.64811(18) 0.0221(9) Uani 0.298(2) 1 d D U P A 2
F4_5 F 1.0391(15) 0.8465(7) 0.6349(4) 0.0275(15) Uani 0.298(2) 1 d D U P A 2
F5_5 F 1.0781(5) 0.6944(3) 0.6178(2) 0.0316(10) Uani 0.298(2) 1 d D U P A 2
F6_5 F 1.1605(3) 0.7735(3) 0.68418(16) 0.0305(8) Uani 0.298(2) 1 d D U P A 2
C4_5 C 0.9351(4) 0.8044(3) 0.72071(17) 0.0248(10) Uani 0.298(2) 1 d D U P A 2
F7_5 F 0.9635(17) 0.8892(7) 0.7109(7) 0.0367(18) Uani 0.298(2) 1 d D U P A 2
F8_5 F 1.0214(4) 0.7802(3) 0.76256(14) 0.0385(10) Uani 0.298(2) 1 d D U P A 2
F9_5 F 0.8199(10) 0.8037(7) 0.7348(4) 0.0286(15) Uani 0.298(2) 1 d D U P A 2
O1_4 O 0.57941(8) 0.82149(6) 0.65112(3) 0.01671(16) Uani 1 1 d D U . . .
C1_4 C 0.53279(11) 0.90677(8) 0.65063(4) 0.0154(2) Uani 1 1 d D U . . .
C2_4 C 0.48364(13) 0.92140(10) 0.70290(5) 0.0224(3) Uani 1 1 d D U . . .
F1_4 F 0.37433(9) 0.87687(7) 0.70230(4) 0.0368(2) Uani 1 1 d D U . . .
F2_4 F 0.46101(10) 1.00893(7) 0.71124(4) 0.0376(2) Uani 1 1 d D U . . .
F3_4 F 0.56803(9) 0.89239(7) 0.74324(3) 0.0352(2) Uani 1 1 d D U . . .
C3_4 C 0.63942(14) 0.97790(10) 0.64637(6) 0.0250(3) Uani 1 1 d D U . . .
F4_4 F 0.70729(9) 0.95143(7) 0.61022(4) 0.0342(2) Uani 1 1 d D U . . .
F5_4 F 0.72224(9) 0.98558(7) 0.69094(4) 0.0361(2) Uani 1 1 d D U . . .
F6_4 F 0.59343(10) 1.06041(6) 0.63339(4) 0.0409(2) Uani 1 1 d D U . . .
C4_4 C 0.41897(13) 0.92017(10) 0.60419(5) 0.0244(3) Uani 1 1 d D U . . .
F7_4 F 0.46229(10) 0.93182(7) 0.55954(3) 0.0360(2) Uani 1 1 d D U . . .
F8_4 F 0.34642(9) 0.99222(7) 0.61034(4) 0.0336(2) Uani 1 1 d D U . . .
F9_4 F 0.34339(9) 0.84805(7) 0.59865(4) 0.0392(2) Uani 1 1 d D U . . .
O1_3 O 0.62486(9) 0.75591(6) 0.55494(3) 0.01610(16) Uani 1 1 d D U . . .
C1_3 C 0.66019(12) 0.75000(8) 0.50770(5) 0.0160(2) Uani 1 1 d D U . . .
C2_3 C 0.74349(13) 0.66391(9) 0.50341(5) 0.0216(2) Uani 1 1 d D U . . .
F1_3 F 0.86547(8) 0.67726(7) 0.52675(4) 0.03104(19) Uani 1 1 d D U . . .
F2_3 F 0.74504(9) 0.64038(6) 0.45405(3) 0.03017(19) Uani 1 1 d D U . . .
F3_3 F 0.69971(9) 0.59387(6) 0.52703(4) 0.0315(2) Uani 1 1 d D U . . .
C3_3 C 0.53550(14) 0.74355(10) 0.46554(5) 0.0228(3) Uani 1 1 d D U . . .
F4_3 F 0.44850(8) 0.80388(7) 0.47449(3) 0.03013(19) Uani 1 1 d D U . . .
F5_3 F 0.48207(9) 0.66152(7) 0.46631(3) 0.03137(19) Uani 1 1 d D U . . .
F6_3 F 0.55654(10) 0.75816(7) 0.41696(3) 0.0347(2) Uani 1 1 d D U . . .
C4_3 C 0.73606(14) 0.83620(10) 0.49747(5) 0.0236(3) Uani 1 1 d D U . . .
F7_3 F 0.65925(9) 0.90843(6) 0.49075(4) 0.0319(2) Uani 1 1 d D U . . .
F8_3 F 0.78975(9) 0.82819(7) 0.45478(4) 0.0351(2) Uani 1 1 d D U . . .
F9_3 F 0.82969(9) 0.85397(6) 0.53757(4) 0.03143(19) Uani 1 1 d D U . . .
O1_2 O 0.62628(8) 0.63601(6) 0.64268(3) 0.01692(16) Uani 1 1 d D U . . .
C1_2 C 0.53168(11) 0.57749(8) 0.64853(4) 0.0154(2) Uani 1 1 d D U . . .
C2_2 C 0.59172(13) 0.48096(9) 0.65518(5) 0.0228(3) Uani 1 1 d D U . . .
F1_2 F 0.66592(9) 0.46527(6) 0.61983(4) 0.03144(19) Uani 1 1 d D U . . .
F2_2 F 0.50259(9) 0.41530(6) 0.64977(4) 0.0329(2) Uani 1 1 d D U . . .
F3_2 F 0.66549(9) 0.47148(6) 0.70206(4) 0.0339(2) Uani 1 1 d D U . . .
C3_2 C 0.47466(13) 0.60160(10) 0.69799(5) 0.0231(3) Uani 1 1 d D U . . .
F4_2 F 0.39570(9) 0.67265(6) 0.68847(4) 0.0338(2) Uani 1 1 d D U . . .
F5_2 F 0.56749(10) 0.62441(7) 0.73756(3) 0.0348(2) Uani 1 1 d D U . . .
F6_2 F 0.40913(9) 0.53323(7) 0.71418(4) 0.0339(2) Uani 1 1 d D U . . .
C4_2 C 0.42197(12) 0.57864(9) 0.59999(5) 0.0211(2) Uani 1 1 d D U . . .
F7_2 F 0.39396(8) 0.66414(6) 0.58568(4) 0.02955(19) Uani 1 1 d D U . . .
F8_2 F 0.31391(8) 0.53970(6) 0.60900(4) 0.0315(2) Uani 1 1 d D U . . .
F9_2 F 0.45681(9) 0.53643(7) 0.55964(3) 0.0319(2) Uani 1 1 d D U . . .
O1_1 O 0.8288(5) 0.7520(7) 0.6427(3) 0.0160(9) Uani 0.702(2) 1 d D U P A 1
C1_1 C 0.9331(4) 0.7344(3) 0.67978(18) 0.0144(7) Uani 0.702(2) 1 d D U P A 1
C2_1 C 0.89454(18) 0.72267(14) 0.73451(7) 0.0198(4) Uani 0.702(2) 1 d D U P A 1
F1_1 F 0.8060(4) 0.7836(3) 0.7412(2) 0.0316(7) Uani 0.702(2) 1 d D U P A 1
F2_1 F 0.99383(14) 0.73210(12) 0.77373(5) 0.0312(3) Uani 0.702(2) 1 d D U P A 1
F3_1 F 0.8433(2) 0.64152(18) 0.73939(9) 0.0270(4) Uani 0.702(2) 1 d D U P A 1
C3_1 C 1.00056(18) 0.64662(13) 0.66580(8) 0.0219(4) Uani 0.702(2) 1 d D U P A 1
F4_1 F 1.0580(2) 0.66020(14) 0.62482(8) 0.0320(4) Uani 0.702(2) 1 d D U P A 1
F5_1 F 0.9125(8) 0.5805(6) 0.6533(3) 0.0348(15) Uani 0.702(2) 1 d D U P A 1
F6_1 F 1.0889(3) 0.6163(4) 0.70517(16) 0.0319(6) Uani 0.702(2) 1 d D U P A 1
C4_1 C 1.02730(18) 0.81571(14) 0.68180(8) 0.0248(4) Uani 0.702(2) 1 d D U P A 1
F7_1 F 1.0392(6) 0.8361(4) 0.6278(2) 0.0426(11) Uani 0.702(2) 1 d D U P A 1
F8_1 F 1.14404(15) 0.79602(13) 0.70842(8) 0.0409(5) Uani 0.702(2) 1 d D U P A 1
F9_1 F 0.9811(7) 0.8868(3) 0.7036(3) 0.0382(9) Uani 0.702(2) 1 d D U P A 1


_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
In1 C1 2.8875(12) . ?
In1 C2 2.8873(12) . ?
In1 C5 2.8530(12) . ?
In1 C4 2.8765(12) . ?
In1 C3 2.8757(12) . ?
In1 C6 2.8929(12) . ?
C1 C2 1.4124(19) . ?
C1 C7 1.5056(19) . ?
C1 C6 1.4099(19) . ?
C2 C3 1.4081(19) . ?
C2 C8 1.5102(19) . ?
C5 C4 1.4079(19) . ?
C5 C11 1.5081(19) . ?
C5 C6 1.4116(18) . ?
C4 C3 1.4106(19) . ?
C4 C10 1.5137(19) . ?
C3 C9 1.5103(19) . ?
C12 C6 1.5094(19) . ?
O1_5 Al1 1.731(11) . ?
O1_5 C1_5 1.343(11) . ?
C1_5 C2_5 1.549(10) . ?
C1_5 C3_5 1.573(9) . ?
C1_5 C4_5 1.552(10) . ?
C2_5 F1_5 1.333(6) . ?
C2_5 F2_5 1.346(9) . ?
C2_5 F3_5 1.335(11) . ?
C3_5 F4_5 1.303(10) . ?
C3_5 F5_5 1.313(6) . ?
C3_5 F6_5 1.336(5) . ?
C4_5 F7_5 1.319(10) . ?
C4_5 F8_5 1.337(5) . ?
C4_5 F9_5 1.334(9) . ?
O1_4 Al1 1.7286(9) . ?
O1_4 C1_4 1.3485(15) . ?
C1_4 C2_4 1.5549(16) . ?
C1_4 C3_4 1.5574(18) . ?
C1_4 C4_4 1.5565(18) . ?
C2_4 F1_4 1.3263(16) . ?
C2_4 F2_4 1.3360(16) . ?
C2_4 F3_4 1.3200(17) . ?
C3_4 F4_4 1.3391(16) . ?
C3_4 F5_4 1.3257(18) . ?
C3_4 F6_4 1.3296(17) . ?
C4_4 F7_4 1.3336(16) . ?
C4_4 F8_4 1.3357(16) . ?
C4_4 F9_4 1.3213(18) . ?
O1_3 Al1 1.7258(9) . ?
O1_3 C1_3 1.3493(13) . ?
C1_3 C2_3 1.5592(18) . ?
C1_3 C3_3 1.5584(19) . ?
C1_3 C4_3 1.5501(18) . ?
C2_3 F1_3 1.3372(16) . ?
C2_3 F2_3 1.3328(15) . ?
C2_3 F3_3 1.3258(16) . ?
C3_3 F4_3 1.3291(16) . ?
C3_3 F5_3 1.3353(17) . ?
C3_3 F6_3 1.3389(15) . ?
C4_3 F7_3 1.3305(17) . ?
C4_3 F8_3 1.3400(14) . ?
C4_3 F9_3 1.3282(17) . ?
O1_2 Al1 1.7311(9) . ?
O1_2 C1_2 1.3494(14) . ?
C1_2 C2_2 1.5539(18) . ?
C1_2 C3_2 1.5565(17) . ?
C1_2 C4_2 1.5531(17) . ?
C2_2 F1_2 1.3315(16) . ?
C2_2 F2_2 1.3399(16) . ?
C2_2 F3_2 1.3312(16) . ?
C3_2 F4_2 1.3337(17) . ?
C3_2 F5_2 1.3309(17) . ?
C3_2 F6_2 1.3327(16) . ?
C4_2 F7_2 1.3311(16) . ?
C4_2 F8_2 1.3361(15) . ?
C4_2 F9_2 1.3275(16) . ?
O1_1 Al1 1.730(5) . ?
O1_1 C1_1 1.353(5) . ?
C1_1 C2_1 1.559(5) . ?
C1_1 C3_1 1.551(4) . ?
C1_1 C4_1 1.552(4) . ?
C2_1 F1_1 1.330(5) . ?
C2_1 F2_1 1.333(2) . ?
C2_1 F3_1 1.328(3) . ?
C3_1 F4_1 1.333(3) . ?
C3_1 F5_1 1.346(6) . ?
C3_1 F6_1 1.333(4) . ?
C4_1 F7_1 1.464(5) . ?
C4_1 F8_1 1.334(2) . ?
C4_1 F9_1 1.325(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 In1 C6 28.24(4) . . ?
C2 In1 C1 28.31(4) . . ?
C2 In1 C6 50.10(4) . . ?
C5 In1 C1 50.27(4) . . ?
C5 In1 C2 58.82(4) . . ?
C5 In1 C4 28.45(4) . . ?
C5 In1 C3 50.52(4) . . ?
C5 In1 C6 28.43(4) . . ?
C4 In1 C1 58.43(4) . . ?
C4 In1 C2 50.03(4) . . ?
C4 In1 C6 50.09(4) . . ?
C3 In1 C1 50.15(4) . . ?
C3 In1 C2 28.28(4) . . ?
C3 In1 C4 28.39(4) . . ?
C3 In1 C6 58.70(4) . . ?
O1_5 Al1 O1_2 108.4(7) . . ?
O1_4 Al1 O1_5 114.9(8) . . ?
O1_4 Al1 O1_2 107.60(4) . . ?
O1_4 Al1 O1_1 112.3(4) . . ?
O1_3 Al1 O1_5 104.7(6) . . ?
O1_3 Al1 O1_4 108.42(4) . . ?
O1_3 Al1 O1_2 113.04(5) . . ?
O1_3 Al1 O1_1 110.8(3) . . ?
O1_1 Al1 O1_2 104.6(3) . . ?
C2 C1 In1 75.84(7) . . ?
C2 C1 C7 119.30(13) . . ?
C7 C1 In1 120.75(9) . . ?
C6 C1 In1 76.09(7) . . ?
C6 C1 C2 120.27(12) . . ?
C6 C1 C7 120.40(13) . . ?
C1 C2 In1 75.85(7) . . ?
C1 C2 C8 118.73(13) . . ?
C3 C2 In1 75.40(7) . . ?
C3 C2 C1 120.01(12) . . ?
C3 C2 C8 121.15(13) . . ?
C8 C2 In1 123.13(9) . . ?
C4 C5 In1 76.70(7) . . ?
C4 C5 C11 119.98(12) . . ?
C4 C5 C6 120.04(12) . . ?
C11 C5 In1 118.91(9) . . ?
C6 C5 In1 77.35(7) . . ?
C6 C5 C11 119.93(13) . . ?
C5 C4 In1 74.85(7) . . ?
C5 C4 C3 120.30(11) . . ?
C5 C4 C10 120.36(13) . . ?
C3 C4 In1 75.77(7) . . ?
C3 C4 C10 119.18(13) . . ?
C10 C4 In1 124.69(9) . . ?
C2 C3 In1 76.32(7) . . ?
C2 C3 C4 119.70(12) . . ?
C2 C3 C9 120.29(13) . . ?
C4 C3 In1 75.84(7) . . ?
C4 C3 C9 119.97(12) . . ?
C9 C3 In1 120.73(8) . . ?
C1 C6 In1 75.67(7) . . ?
C1 C6 C5 119.58(12) . . ?
C1 C6 C12 120.29(12) . . ?
C5 C6 In1 74.22(7) . . ?
C5 C6 C12 120.00(13) . . ?
C12 C6 In1 124.58(9) . . ?
C1_5 O1_5 Al1 142.7(14) . . ?
O1_5 C1_5 C2_5 112.8(12) . . ?
O1_5 C1_5 C3_5 106.7(9) . . ?
O1_5 C1_5 C4_5 111.7(12) . . ?
C2_5 C1_5 C3_5 107.8(6) . . ?
C2_5 C1_5 C4_5 109.3(6) . . ?
C4_5 C1_5 C3_5 108.5(6) . . ?
F1_5 C2_5 C1_5 111.2(5) . . ?
F1_5 C2_5 F2_5 108.2(6) . . ?
F1_5 C2_5 F3_5 110.5(9) . . ?
F2_5 C2_5 C1_5 111.1(8) . . ?
F3_5 C2_5 C1_5 110.3(11) . . ?
F3_5 C2_5 F2_5 105.4(11) . . ?
F4_5 C3_5 C1_5 102.9(8) . . ?
F4_5 C3_5 F5_5 126.5(7) . . ?
F4_5 C3_5 F6_5 96.1(7) . . ?
F5_5 C3_5 C1_5 110.9(5) . . ?
F5_5 C3_5 F6_5 107.4(4) . . ?
F6_5 C3_5 C1_5 112.2(5) . . ?
F7_5 C4_5 C1_5 113.1(8) . . ?
F7_5 C4_5 F8_5 105.4(9) . . ?
F7_5 C4_5 F9_5 108.1(8) . . ?
F8_5 C4_5 C1_5 113.2(5) . . ?
F9_5 C4_5 C1_5 109.4(7) . . ?
F9_5 C4_5 F8_5 107.3(6) . . ?
C1_4 O1_4 Al1 147.23(8) . . ?
O1_4 C1_4 C2_4 107.45(10) . . ?
O1_4 C1_4 C3_4 111.05(10) . . ?
O1_4 C1_4 C4_4 110.83(10) . . ?
C2_4 C1_4 C3_4 109.20(10) . . ?
C2_4 C1_4 C4_4 109.12(10) . . ?
C4_4 C1_4 C3_4 109.14(11) . . ?
F1_4 C2_4 C1_4 110.41(11) . . ?
F1_4 C2_4 F2_4 107.33(11) . . ?
F2_4 C2_4 C1_4 111.93(11) . . ?
F3_4 C2_4 C1_4 111.44(10) . . ?
F3_4 C2_4 F1_4 108.18(12) . . ?
F3_4 C2_4 F2_4 107.36(11) . . ?
F4_4 C3_4 C1_4 109.89(11) . . ?
F5_4 C3_4 C1_4 111.58(11) . . ?
F5_4 C3_4 F4_4 106.60(12) . . ?
F5_4 C3_4 F6_4 107.33(12) . . ?
F6_4 C3_4 C1_4 113.36(12) . . ?
F6_4 C3_4 F4_4 107.78(12) . . ?
F7_4 C4_4 C1_4 110.69(11) . . ?
F7_4 C4_4 F8_4 107.26(12) . . ?
F8_4 C4_4 C1_4 112.84(11) . . ?
F9_4 C4_4 C1_4 110.52(11) . . ?
F9_4 C4_4 F7_4 107.71(12) . . ?
F9_4 C4_4 F8_4 107.62(12) . . ?
C1_3 O1_3 Al1 148.58(9) . . ?
O1_3 C1_3 C2_3 111.71(10) . . ?
O1_3 C1_3 C3_3 107.87(10) . . ?
O1_3 C1_3 C4_3 109.87(10) . . ?
C3_3 C1_3 C2_3 108.49(10) . . ?
C4_3 C1_3 C2_3 109.72(10) . . ?
C4_3 C1_3 C3_3 109.12(10) . . ?
F1_3 C2_3 C1_3 111.04(11) . . ?
F2_3 C2_3 C1_3 112.67(11) . . ?
F2_3 C2_3 F1_3 107.30(10) . . ?
F3_3 C2_3 C1_3 110.54(10) . . ?
F3_3 C2_3 F1_3 107.02(11) . . ?
F3_3 C2_3 F2_3 108.03(11) . . ?
F4_3 C3_3 C1_3 111.13(11) . . ?
F4_3 C3_3 F5_3 107.12(11) . . ?
F4_3 C3_3 F6_3 107.17(11) . . ?
F5_3 C3_3 C1_3 110.56(11) . . ?
F5_3 C3_3 F6_3 107.58(11) . . ?
F6_3 C3_3 C1_3 113.02(11) . . ?
F7_3 C4_3 C1_3 110.79(11) . . ?
F7_3 C4_3 F8_3 107.52(11) . . ?
F8_3 C4_3 C1_3 112.30(11) . . ?
F9_3 C4_3 C1_3 111.23(11) . . ?
F9_3 C4_3 F7_3 107.25(12) . . ?
F9_3 C4_3 F8_3 107.52(11) . . ?
C1_2 O1_2 Al1 146.46(8) . . ?
O1_2 C1_2 C2_2 107.50(10) . . ?
O1_2 C1_2 C3_2 110.63(10) . . ?
O1_2 C1_2 C4_2 111.20(10) . . ?
C2_2 C1_2 C3_2 109.14(10) . . ?
C4_2 C1_2 C2_2 109.32(10) . . ?
C4_2 C1_2 C3_2 109.01(10) . . ?
F1_2 C2_2 C1_2 111.20(11) . . ?
F1_2 C2_2 F2_2 107.02(11) . . ?
F2_2 C2_2 C1_2 112.54(11) . . ?
F3_2 C2_2 C1_2 110.99(11) . . ?
F3_2 C2_2 F1_2 107.06(12) . . ?
F3_2 C2_2 F2_2 107.78(11) . . ?
F4_2 C3_2 C1_2 110.36(11) . . ?
F5_2 C3_2 C1_2 110.80(11) . . ?
F5_2 C3_2 F4_2 107.18(12) . . ?
F5_2 C3_2 F6_2 107.43(11) . . ?
F6_2 C3_2 C1_2 112.90(11) . . ?
F6_2 C3_2 F4_2 107.94(11) . . ?
F7_2 C4_2 C1_2 109.49(10) . . ?
F7_2 C4_2 F8_2 107.51(11) . . ?
F8_2 C4_2 C1_2 112.94(10) . . ?
F9_2 C4_2 C1_2 111.38(11) . . ?
F9_2 C4_2 F7_2 107.55(11) . . ?
F9_2 C4_2 F8_2 107.77(11) . . ?
C1_1 O1_1 Al1 148.4(6) . . ?
O1_1 C1_1 C2_1 111.0(5) . . ?
O1_1 C1_1 C3_1 110.1(5) . . ?
O1_1 C1_1 C4_1 108.2(5) . . ?
C3_1 C1_1 C2_1 109.1(3) . . ?
C3_1 C1_1 C4_1 109.4(3) . . ?
C4_1 C1_1 C2_1 109.0(3) . . ?
F1_1 C2_1 C1_1 110.4(3) . . ?
F1_1 C2_1 F2_1 107.8(3) . . ?
F2_1 C2_1 C1_1 112.8(2) . . ?
F3_1 C2_1 C1_1 111.4(2) . . ?
F3_1 C2_1 F1_1 106.6(2) . . ?
F3_1 C2_1 F2_1 107.43(19) . . ?
F4_1 C3_1 C1_1 110.9(2) . . ?
F4_1 C3_1 F5_1 108.1(3) . . ?
F5_1 C3_1 C1_1 109.4(4) . . ?
F6_1 C3_1 C1_1 112.8(3) . . ?
F6_1 C3_1 F4_1 107.9(2) . . ?
F6_1 C3_1 F5_1 107.5(5) . . ?
F7_1 C4_1 C1_1 106.9(3) . . ?
F8_1 C4_1 C1_1 112.2(2) . . ?
F8_1 C4_1 F7_1 108.2(3) . . ?
F9_1 C4_1 C1_1 109.9(3) . . ?
F9_1 C4_1 F7_1 110.5(4) . . ?
F9_1 C4_1 F8_1 109.1(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
