# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_p-1_a
_database_code_depnum_ccdc_archive 'CCDC 2150901'
loop_
_audit_author_name
_audit_author_address
'Malte Sellin'
;Albert Ludwigs Universitaet Freiburg
Germany
;
_audit_update_record             
;
2022-02-08 deposited with the CCDC.	2022-07-07 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V98 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C58 H4 Al2 F80 O22 Ru3'
_chemical_formula_moiety         '2(C16 Al F36 O4), C14 O14 Ru3, 2(C6 H2 F4)'
_chemical_formula_weight         2929.78
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.298(4)
_cell_length_b                   14.164(6)
_cell_length_c                   15.698(5)
_cell_angle_alpha                71.621(10)
_cell_angle_beta                 71.685(18)
_cell_angle_gamma                73.388(12)
_cell_volume                     2213.9(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    106(2)
_cell_measurement_reflns_used    9785
_cell_measurement_theta_min      2.339
_cell_measurement_theta_max      28.3115
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 
'diffusion of n-pentane in 1,2,3,4-tetrafluorobenzene'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.197
_exptl_crystal_F_000             1406
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7036
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      106(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            201036
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_theta_min         1.410
_diffrn_reflns_theta_max         28.364
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11068
_reflns_number_gt                10225
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Bruker BIS V6.2.14 Patch 4/2020-11-09'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0181P)²+1.5466P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11068
_refine_ls_number_parameters     745
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0217
_refine_ls_R_factor_gt           0.0192
_refine_ls_wR_factor_ref         0.0463
_refine_ls_wR_factor_gt          0.0453
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Ru Ru -1.2594 0.8363 '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'

_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_
_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
Ru1 Ru 0.53312(2) 0.14503(2) 0.32111(2) 0.01088(3) Uani 1 1 d . . . . .
Ru2 Ru 0.500000 0.000000 0.500000 0.01056(3) Uani 1 2 d S . P . .
Al6 Al 0.73017(4) 0.29555(3) 0.77696(3) 0.01077(7) Uani 1 1 d . . . . .
F1 F -0.18992(8) 0.25005(8) 0.19537(7) 0.0285(2) Uani 1 1 d . . . . .
F6 F 0.88693(10) 0.40818(7) 0.50087(6) 0.0300(2) Uani 1 1 d . . . . .
F7 F 1.00790(8) 0.28357(8) 0.44332(6) 0.0283(2) Uani 1 1 d . . . . .
F8 F 0.95084(9) 0.10035(8) 0.53844(7) 0.0302(2) Uani 1 1 d . . . . .
F9 F 0.75908(9) 0.13867(8) 0.61990(8) 0.0365(3) Uani 1 1 d . . . . .
F10 F 0.80384(9) 0.30355(9) 0.47685(6) 0.0324(2) Uani 1 1 d . . . . .
F11 F 0.91315(10) 0.06916(7) 0.68692(7) 0.0336(2) Uani 1 1 d . . . . .
F12 F 1.12187(8) 0.16493(7) 0.58787(6) 0.02280(18) Uani 1 1 d . . . . .
F13 F 1.06586(8) 0.32124(7) 0.59595(7) 0.02567(19) Uani 1 1 d . . . . .
F14 F 1.01692(9) 0.20299(7) 0.71744(6) 0.02575(19) Uani 1 1 d . . . . .
F15 F 0.84149(9) 0.50509(7) 0.66161(6) 0.02229(18) Uani 1 1 d . . . . .
F16 F 0.66786(8) 0.56712(6) 0.74958(6) 0.02056(17) Uani 1 1 d . . . . .
F17 F 0.84194(9) 0.61300(6) 0.73245(6) 0.02157(18) Uani 1 1 d . . . . .
F18 F 1.04000(8) 0.43661(7) 0.74170(6) 0.02536(19) Uani 1 1 d . . . . .
F19 F 0.97766(8) 0.50209(7) 0.85952(7) 0.02541(19) Uani 1 1 d . . . . .
F20 F 1.00316(8) 0.34056(7) 0.87960(6) 0.02366(18) Uani 1 1 d . . . . .
F21 F 0.71401(8) 0.56725(6) 0.91461(6) 0.02069(17) Uani 1 1 d . . . . .
F22 F 0.77576(9) 0.41281(6) 0.98886(6) 0.02138(17) Uani 1 1 d . . . . .
F23 F 0.61696(8) 0.45071(7) 0.92816(6) 0.02102(17) Uani 1 1 d . . . . .
F24 F 0.94216(8) 0.13527(7) 0.91469(6) 0.02226(18) Uani 1 1 d . . . . .
F25 F 0.78838(9) 0.20941(6) 1.00887(6) 0.02249(18) Uani 1 1 d . . . . .
F26 F 0.85543(9) 0.04728(7) 1.04781(6) 0.02558(19) Uani 1 1 d . . . . .
F27 F 0.55617(8) 0.23585(6) 0.98283(6) 0.02091(17) Uani 1 1 d . . . . .
F28 F 0.59329(9) 0.09505(7) 1.08498(6) 0.0276(2) Uani 1 1 d . . . . .
F29 F 0.51639(8) 0.10080(7) 0.97315(7) 0.02582(19) Uani 1 1 d . . . . .
F30 F 0.73512(9) -0.06528(6) 1.00698(6) 0.02566(19) Uani 1 1 d . . . . .
F31 F 0.89177(9) -0.02937(6) 0.88943(6) 0.02471(19) Uani 1 1 d . . . . .
F32 F 0.70596(9) -0.01023(6) 0.86914(6) 0.02366(18) Uani 1 1 d . . . . .
F33 F 0.37118(9) 0.45092(8) 0.88422(7) 0.0325(2) Uani 1 1 d . . . . .
F34 F 0.41199(10) 0.56282(7) 0.75603(8) 0.0341(2) Uani 1 1 d . . . . .
F35 F 0.25660(8) 0.48802(8) 0.78705(8) 0.0325(2) Uani 1 1 d . . . . .
F36 F 0.58453(10) 0.49091(9) 0.61375(7) 0.0390(3) Uani 1 1 d . . . . .
F37 F 0.39636(10) 0.48659(9) 0.61223(7) 0.0388(3) Uani 1 1 d . . . . .
F38 F 0.54979(10) 0.35622(9) 0.59900(7) 0.0380(3) Uani 1 1 d . . . . .
F39 F 0.32026(9) 0.31067(8) 0.73033(8) 0.0345(2) Uani 1 1 d . . . . .
F40 F 0.49644(10) 0.21434(7) 0.75917(8) 0.0355(2) Uani 1 1 d . . . . .
F2 F -0.09000(9) 0.14988(7) 0.34181(6) 0.0280(2) Uani 1 1 d . . . . .
C1 C 0.54550(12) 0.24990(10) 0.20033(9) 0.0143(2) Uani 1 1 d . . . . .
C2 C 0.46200(13) 0.05479(10) 0.28466(9) 0.0158(3) Uani 1 1 d . . . . .
O1 O 0.55098(10) 0.31026(7) 0.13422(7) 0.0189(2) Uani 1 1 d . . . . .
O2 O 0.42477(10) 0.00108(8) 0.26535(7) 0.0213(2) Uani 1 1 d . . . . .
F3 F 0.16301(9) 0.13225(7) 0.32621(6) 0.02601(19) Uani 1 1 d . . . . .
F4 F 0.31292(8) 0.21258(7) 0.16381(7) 0.02421(19) Uani 1 1 d . . . . .
F5 F 0.35180(10) 0.27406(8) 0.86660(7) 0.0348(2) Uani 1 1 d . . . . .
O3 O 0.26742(10) 0.25583(8) 0.41234(7) 0.0241(2) Uani 1 1 d . . . . .
O4 O 0.63523(11) 0.26356(9) 0.40888(8) 0.0262(2) Uani 1 1 d . . . . .
O5 O 0.80451(10) 0.01822(9) 0.25804(8) 0.0270(2) Uani 1 1 d . . . . .
O6 O 0.39200(11) 0.17448(8) 0.59921(8) 0.0256(2) Uani 1 1 d . . . . .
O7 O 0.22848(10) -0.00441(8) 0.49891(7) 0.0204(2) Uani 1 1 d . . . . .
O8 O 0.80832(9) 0.35540(7) 0.81638(7) 0.01442(18) Uani 1 1 d . . . . .
O9 O 0.57649(9) 0.36448(7) 0.78046(7) 0.01581(19) Uani 1 1 d . . . . .
O10 O 0.79988(9) 0.29000(7) 0.66317(6) 0.01505(18) Uani 1 1 d . . . . .
O11 O 0.74064(9) 0.17227(7) 0.84513(6) 0.01435(18) Uani 1 1 d . . . . .
C3 C 0.36200(13) 0.21411(10) 0.37779(9) 0.0158(3) Uani 1 1 d . . . . .
C22 C 0.83234(14) 0.12574(10) 0.97616(10) 0.0177(3) Uani 1 1 d . . . . .
C23 C 0.76712(14) -0.00044(10) 0.92485(10) 0.0182(3) Uani 1 1 d . . . . .
C24 C 0.40804(15) 0.29616(12) 0.77627(12) 0.0240(3) Uani 1 1 d . . . . .
C25 C 0.50043(15) 0.43146(13) 0.64153(11) 0.0265(3) Uani 1 1 d . . . . .
C26 C 0.37489(14) 0.47355(11) 0.79514(11) 0.0214(3) Uani 1 1 d . . . . .
C27 C 0.88088(15) 0.13631(12) 0.61214(11) 0.0238(3) Uani 1 1 d . . . . .
C28 C 0.89977(13) 0.31125(12) 0.50476(10) 0.0208(3) Uani 1 1 d . . . . .
C29 C 1.02744(13) 0.23350(11) 0.62678(10) 0.0180(3) Uani 1 1 d . . . . .
C4 C 0.60109(13) 0.21992(10) 0.37607(10) 0.0170(3) Uani 1 1 d . . . . .
C5 C 0.70658(13) 0.06375(10) 0.28132(9) 0.0171(3) Uani 1 1 d . . . . .
C6 C 0.43084(13) 0.11086(10) 0.56318(9) 0.0162(3) Uani 1 1 d . . . . .
C7 C 0.32734(13) -0.00215(10) 0.49902(9) 0.0143(2) Uani 1 1 d . . . . .
C8 C 0.14010(14) 0.27234(11) 0.09259(10) 0.0190(3) Uani 1 1 d . . . . .
H1 H 0.193874 0.299541 0.035067 0.023 Uiso 1 1 calc R U . . .
C9 C 0.01112(14) 0.28217(11) 0.10102(10) 0.0202(3) Uani 1 1 d . . . . .
H2 H -0.024591 0.316524 0.049330 0.024 Uiso 1 1 calc R U . . .
C10 C -0.06375(13) 0.24170(11) 0.18480(10) 0.0188(3) Uani 1 1 d . . . . .
C11 C -0.01487(13) 0.19055(11) 0.26118(10) 0.0181(3) Uani 1 1 d . . . . .
C12 C 0.11277(14) 0.18129(10) 0.25306(10) 0.0174(3) Uani 1 1 d . . . . .
C13 C 0.18829(13) 0.22266(10) 0.16883(10) 0.0171(3) Uani 1 1 d . . . . .
C14 C 0.73472(13) 0.11191(10) 0.93175(9) 0.0139(2) Uani 1 1 d . . . . .
C15 C 0.89837(12) 0.24403(10) 0.60491(9) 0.0146(2) Uani 1 1 d . . . . .
C16 C 0.47035(12) 0.38951(10) 0.74884(9) 0.0154(2) Uani 1 1 d . . . . .
C17 C 0.82222(12) 0.44367(9) 0.82408(9) 0.0127(2) Uani 1 1 d . . . . .
C18 C 0.96338(13) 0.43071(11) 0.82621(10) 0.0178(3) Uani 1 1 d . . . . .
C19 C 0.79410(13) 0.53329(10) 0.74048(9) 0.0159(3) Uani 1 1 d . . . . .
C20 C 0.73058(13) 0.46942(10) 0.91529(9) 0.0151(2) Uani 1 1 d . . . . .
C21 C 0.59823(14) 0.13581(10) 0.99397(10) 0.0180(3) Uani 1 1 d . . . . .


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
Ru1 C3 1.9681(15) . ?
Ru1 C4 1.9795(15) . ?
Ru1 C2 1.9861(15) . ?
Ru1 C5 1.9875(15) . ?
Ru1 C1 1.9992(15) . ?
Ru1 Ru2 2.8960(8) . ?
Ru2 C6 1.9630(15) . ?
Ru2 C6 1.9630(15) 2_656 ?
Ru2 C7 1.9646(15) . ?
Ru2 C7 1.9647(15) 2_656 ?
Al6 O9 1.7249(11) . ?
Al6 O8 1.7272(11) . ?
Al6 O10 1.7280(11) . ?
Al6 O11 1.7296(12) . ?
F1 C10 1.3568(16) . ?
F6 C28 1.3222(19) . ?
F7 C28 1.3419(17) . ?
F8 C27 1.3376(17) . ?
F9 C27 1.3344(19) . ?
F10 C28 1.3322(17) . ?
F11 C27 1.335(2) . ?
F12 C29 1.3515(16) . ?
F13 C29 1.3283(18) . ?
F14 C29 1.3272(17) . ?
F15 C19 1.3236(16) . ?
F16 C19 1.3449(16) . ?
F17 C19 1.3414(16) . ?
F18 C18 1.3289(17) . ?
F19 C18 1.3421(16) . ?
F20 C18 1.3299(17) . ?
F21 C20 1.3412(16) . ?
F22 C20 1.3378(16) . ?
F23 C20 1.3254(16) . ?
F24 C22 1.3229(17) . ?
F25 C22 1.3423(17) . ?
F26 C22 1.3411(16) . ?
F27 C21 1.3323(17) . ?
F28 C21 1.3510(17) . ?
F29 C21 1.3274(17) . ?
F30 C23 1.3366(17) . ?
F31 C23 1.3349(17) . ?
F32 C23 1.3313(17) . ?
F33 C26 1.3221(19) . ?
F34 C26 1.3428(19) . ?
F35 C26 1.3334(17) . ?
F36 C25 1.329(2) . ?
F37 C25 1.3388(18) . ?
F38 C25 1.329(2) . ?
F39 C24 1.3362(18) . ?
F40 C24 1.3335(18) . ?
F2 C11 1.3412(17) . ?
C1 O1 1.1145(17) . ?
C2 O2 1.1208(17) . ?
F3 C12 1.3433(16) . ?
F4 C13 1.3534(16) . ?
F5 C24 1.334(2) . ?
O3 C3 1.1234(18) . ?
O4 C4 1.1215(18) . ?
O5 C5 1.1225(18) . ?
O6 C6 1.1241(18) . ?
O7 C7 1.1270(17) . ?
O8 C17 1.3498(16) . ?
O9 C16 1.3529(16) . ?
O10 C15 1.3492(16) . ?
O11 C14 1.3515(16) . ?
C22 C14 1.5601(19) . ?
C23 C14 1.5585(19) . ?
C24 C16 1.553(2) . ?
C25 C16 1.559(2) . ?
C26 C16 1.5580(19) . ?
C27 C15 1.558(2) . ?
C28 C15 1.558(2) . ?
C29 C15 1.557(2) . ?
C8 C13 1.372(2) . ?
C8 C9 1.391(2) . ?
C8 H1 0.9500 . ?
C9 C10 1.370(2) . ?
C9 H2 0.9500 . ?
C10 C11 1.381(2) . ?
C11 C12 1.378(2) . ?
C12 C13 1.381(2) . ?
C14 C21 1.552(2) . ?
C17 C19 1.5542(19) . ?
C17 C20 1.5610(19) . ?
C17 C18 1.5622(19) . ?

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 Ru1 C4 87.01(6) . . ?
C3 Ru1 C2 92.00(6) . . ?
C4 Ru1 C2 171.27(5) . . ?
C3 Ru1 C5 172.15(5) . . ?
C4 Ru1 C5 90.81(6) . . ?
C2 Ru1 C5 89.02(6) . . ?
C3 Ru1 C1 93.83(6) . . ?
C4 Ru1 C1 93.39(6) . . ?
C2 Ru1 C1 95.33(6) . . ?
C5 Ru1 C1 93.82(6) . . ?
C3 Ru1 Ru2 82.72(4) . . ?
C4 Ru1 Ru2 86.52(5) . . ?
C2 Ru1 Ru2 84.76(5) . . ?
C5 Ru1 Ru2 89.63(5) . . ?
C1 Ru1 Ru2 176.55(4) . . ?
C6 Ru2 C6 180.0 . 2_656 ?
C6 Ru2 C7 90.43(6) . . ?
C6 Ru2 C7 89.57(6) 2_656 . ?
C6 Ru2 C7 89.57(6) . 2_656 ?
C6 Ru2 C7 90.43(6) 2_656 2_656 ?
C7 Ru2 C7 180.0 . 2_656 ?
C6 Ru2 Ru1 89.15(5) . 2_656 ?
C6 Ru2 Ru1 90.85(5) 2_656 2_656 ?
C7 Ru2 Ru1 88.37(4) . 2_656 ?
C7 Ru2 Ru1 91.63(4) 2_656 2_656 ?
C6 Ru2 Ru1 90.85(5) . . ?
C6 Ru2 Ru1 89.15(5) 2_656 . ?
C7 Ru2 Ru1 91.63(4) . . ?
C7 Ru2 Ru1 88.37(4) 2_656 . ?
Ru1 Ru2 Ru1 180.0 2_656 . ?
O9 Al6 O8 108.86(6) . . ?
O9 Al6 O10 106.50(5) . . ?
O8 Al6 O10 112.47(5) . . ?
O9 Al6 O11 114.43(5) . . ?
O8 Al6 O11 106.74(5) . . ?
O10 Al6 O11 107.96(5) . . ?
O1 C1 Ru1 178.19(12) . . ?
O2 C2 Ru1 177.60(12) . . ?
C17 O8 Al6 147.54(9) . . ?
C16 O9 Al6 148.69(9) . . ?
C15 O10 Al6 145.79(9) . . ?
C14 O11 Al6 145.89(9) . . ?
O3 C3 Ru1 176.19(13) . . ?
F24 C22 F26 108.07(11) . . ?
F24 C22 F25 107.66(11) . . ?
F26 C22 F25 106.66(11) . . ?
F24 C22 C14 111.07(11) . . ?
F26 C22 C14 112.20(11) . . ?
F25 C22 C14 110.97(11) . . ?
F32 C23 F31 107.48(12) . . ?
F32 C23 F30 107.61(12) . . ?
F31 C23 F30 107.92(11) . . ?
F32 C23 C14 110.56(11) . . ?
F31 C23 C14 110.40(11) . . ?
F30 C23 C14 112.67(12) . . ?
F40 C24 F5 107.14(13) . . ?
F40 C24 F39 107.79(12) . . ?
F5 C24 F39 107.63(13) . . ?
F40 C24 C16 110.30(13) . . ?
F5 C24 C16 110.98(12) . . ?
F39 C24 C16 112.78(13) . . ?
F36 C25 F38 107.72(14) . . ?
F36 C25 F37 107.52(14) . . ?
F38 C25 F37 107.72(13) . . ?
F36 C25 C16 110.41(13) . . ?
F38 C25 C16 111.11(13) . . ?
F37 C25 C16 112.17(13) . . ?
F33 C26 F35 108.17(13) . . ?
F33 C26 F34 107.14(12) . . ?
F35 C26 F34 107.25(12) . . ?
F33 C26 C16 110.83(12) . . ?
F35 C26 C16 113.01(12) . . ?
F34 C26 C16 110.21(12) . . ?
F9 C27 F11 107.33(13) . . ?
F9 C27 F8 107.58(13) . . ?
F11 C27 F8 107.47(13) . . ?
F9 C27 C15 110.23(12) . . ?
F11 C27 C15 111.08(12) . . ?
F8 C27 C15 112.92(12) . . ?
F6 C28 F10 107.63(13) . . ?
F6 C28 F7 108.07(12) . . ?
F10 C28 F7 107.17(12) . . ?
F6 C28 C15 111.06(12) . . ?
F10 C28 C15 110.54(12) . . ?
F7 C28 C15 112.19(12) . . ?
F14 C29 F13 107.74(12) . . ?
F14 C29 F12 107.11(11) . . ?
F13 C29 F12 107.05(12) . . ?
F14 C29 C15 110.70(11) . . ?
F13 C29 C15 111.66(11) . . ?
F12 C29 C15 112.33(11) . . ?
O4 C4 Ru1 177.50(13) . . ?
O5 C5 Ru1 179.38(14) . . ?
O6 C6 Ru2 179.55(12) . . ?
O7 C7 Ru2 179.29(13) . . ?
C13 C8 C9 118.83(13) . . ?
C13 C8 H1 120.6 . . ?
C9 C8 H1 120.6 . . ?
C10 C9 C8 119.16(13) . . ?
C10 C9 H2 120.4 . . ?
C8 C9 H2 120.4 . . ?
F1 C10 C9 120.64(13) . . ?
F1 C10 C11 117.37(13) . . ?
C9 C10 C11 121.99(13) . . ?
F2 C11 C12 120.45(13) . . ?
F2 C11 C10 120.65(13) . . ?
C12 C11 C10 118.90(13) . . ?
F3 C12 C11 120.28(13) . . ?
F3 C12 C13 120.49(13) . . ?
C11 C12 C13 119.22(13) . . ?
F4 C13 C8 120.66(13) . . ?
F4 C13 C12 117.46(13) . . ?
C8 C13 C12 121.89(13) . . ?
O11 C14 C21 109.92(11) . . ?
O11 C14 C23 107.55(11) . . ?
C21 C14 C23 109.53(11) . . ?
O11 C14 C22 111.89(11) . . ?
C21 C14 C22 109.24(11) . . ?
C23 C14 C22 108.68(11) . . ?
O10 C15 C29 111.22(11) . . ?
O10 C15 C28 107.42(11) . . ?
C29 C15 C28 109.36(11) . . ?
O10 C15 C27 110.44(11) . . ?
C29 C15 C27 108.98(12) . . ?
C28 C15 C27 109.40(12) . . ?
O9 C16 C24 110.80(12) . . ?
O9 C16 C26 107.29(11) . . ?
C24 C16 C26 108.85(12) . . ?
O9 C16 C25 111.42(12) . . ?
C24 C16 C25 109.22(12) . . ?
C26 C16 C25 109.20(12) . . ?
O8 C17 C19 111.71(11) . . ?
O8 C17 C20 110.05(11) . . ?
C19 C17 C20 109.00(11) . . ?
O8 C17 C18 108.10(10) . . ?
C19 C17 C18 108.24(11) . . ?
C20 C17 C18 109.71(11) . . ?
F18 C18 F20 107.72(12) . . ?
F18 C18 F19 107.95(12) . . ?
F20 C18 F19 107.49(12) . . ?
F18 C18 C17 110.75(11) . . ?
F20 C18 C17 110.75(11) . . ?
F19 C18 C17 112.01(11) . . ?
F15 C19 F17 108.07(11) . . ?
F15 C19 F16 107.05(11) . . ?
F17 C19 F16 106.81(11) . . ?
F15 C19 C17 111.41(11) . . ?
F17 C19 C17 112.34(11) . . ?
F16 C19 C17 110.90(11) . . ?
F23 C20 F22 107.56(11) . . ?
F23 C20 F21 107.75(11) . . ?
F22 C20 F21 107.39(11) . . ?
F23 C20 C17 110.56(11) . . ?
F22 C20 C17 110.98(11) . . ?
F21 C20 C17 112.40(11) . . ?
F29 C21 F27 107.52(12) . . ?
F29 C21 F28 107.59(11) . . ?
F27 C21 F28 106.98(11) . . ?
F29 C21 C14 111.49(12) . . ?
F27 C21 C14 110.59(11) . . ?
F28 C21 C14 112.43(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O9 Al6 O8 C17 -31.47(18) . . . . ?
O10 Al6 O8 C17 86.31(17) . . . . ?
O11 Al6 O8 C17 -155.47(16) . . . . ?
O8 Al6 O9 C16 156.75(17) . . . . ?
O10 Al6 O9 C16 35.24(19) . . . . ?
O11 Al6 O9 C16 -83.95(19) . . . . ?
O9 Al6 O10 C15 -165.07(15) . . . . ?
O8 Al6 O10 C15 75.76(17) . . . . ?
O11 Al6 O10 C15 -41.74(17) . . . . ?
O9 Al6 O11 C14 -79.30(17) . . . . ?
O8 Al6 O11 C14 41.19(17) . . . . ?
O10 Al6 O11 C14 162.33(15) . . . . ?
C13 C8 C9 C10 -0.3(2) . . . . ?
C8 C9 C10 F1 179.94(13) . . . . ?
C8 C9 C10 C11 -0.6(2) . . . . ?
F1 C10 C11 F2 0.9(2) . . . . ?
C9 C10 C11 F2 -178.60(13) . . . . ?
F1 C10 C11 C12 -179.54(13) . . . . ?
C9 C10 C11 C12 0.9(2) . . . . ?
F2 C11 C12 F3 -0.7(2) . . . . ?
C10 C11 C12 F3 179.78(13) . . . . ?
F2 C11 C12 C13 179.09(12) . . . . ?
C10 C11 C12 C13 -0.5(2) . . . . ?
C9 C8 C13 F4 -179.18(13) . . . . ?
C9 C8 C13 C12 0.8(2) . . . . ?
F3 C12 C13 F4 -0.67(19) . . . . ?
C11 C12 C13 F4 179.56(12) . . . . ?
F3 C12 C13 C8 179.37(13) . . . . ?
C11 C12 C13 C8 -0.4(2) . . . . ?
Al6 O11 C14 C21 64.48(19) . . . . ?
Al6 O11 C14 C23 -176.34(12) . . . . ?
Al6 O11 C14 C22 -57.1(2) . . . . ?
F32 C23 C14 O11 -44.58(15) . . . . ?
F31 C23 C14 O11 74.22(14) . . . . ?
F30 C23 C14 O11 -165.04(11) . . . . ?
F32 C23 C14 C21 74.84(14) . . . . ?
F31 C23 C14 C21 -166.35(11) . . . . ?
F30 C23 C14 C21 -45.61(15) . . . . ?
F32 C23 C14 C22 -165.89(11) . . . . ?
F31 C23 C14 C22 -47.09(15) . . . . ?
F30 C23 C14 C22 73.65(14) . . . . ?
F24 C22 C14 O11 -39.92(15) . . . . ?
F26 C22 C14 O11 -160.99(11) . . . . ?
F25 C22 C14 O11 79.80(14) . . . . ?
F24 C22 C14 C21 -161.86(11) . . . . ?
F26 C22 C14 C21 77.07(14) . . . . ?
F25 C22 C14 C21 -42.14(14) . . . . ?
F24 C22 C14 C23 78.70(13) . . . . ?
F26 C22 C14 C23 -42.38(15) . . . . ?
F25 C22 C14 C23 -161.58(11) . . . . ?
Al6 O10 C15 C29 -45.8(2) . . . . ?
Al6 O10 C15 C28 -165.45(13) . . . . ?
Al6 O10 C15 C27 75.32(19) . . . . ?
F14 C29 C15 O10 43.50(16) . . . . ?
F13 C29 C15 O10 -76.54(14) . . . . ?
F12 C29 C15 O10 163.19(11) . . . . ?
F14 C29 C15 C28 161.98(11) . . . . ?
F13 C29 C15 C28 41.94(15) . . . . ?
F12 C29 C15 C28 -78.34(14) . . . . ?
F14 C29 C15 C27 -78.48(14) . . . . ?
F13 C29 C15 C27 161.48(11) . . . . ?
F12 C29 C15 C27 41.20(15) . . . . ?
F6 C28 C15 O10 46.64(15) . . . . ?
F10 C28 C15 O10 -72.74(15) . . . . ?
F7 C28 C15 O10 167.70(11) . . . . ?
F6 C28 C15 C29 -74.18(14) . . . . ?
F10 C28 C15 C29 166.43(12) . . . . ?
F7 C28 C15 C29 46.88(16) . . . . ?
F6 C28 C15 C27 166.54(11) . . . . ?
F10 C28 C15 C27 47.15(15) . . . . ?
F7 C28 C15 C27 -72.40(15) . . . . ?
F9 C27 C15 O10 40.05(16) . . . . ?
F11 C27 C15 O10 -78.79(15) . . . . ?
F8 C27 C15 O10 160.40(12) . . . . ?
F9 C27 C15 C29 162.50(12) . . . . ?
F11 C27 C15 C29 43.67(15) . . . . ?
F8 C27 C15 C29 -77.14(16) . . . . ?
F9 C27 C15 C28 -77.98(15) . . . . ?
F11 C27 C15 C28 163.19(11) . . . . ?
F8 C27 C15 C28 42.37(17) . . . . ?
Al6 O9 C16 C24 65.7(2) . . . . ?
Al6 O9 C16 C26 -175.59(14) . . . . ?
Al6 O9 C16 C25 -56.1(2) . . . . ?
F40 C24 C16 O9 -45.82(16) . . . . ?
F5 C24 C16 O9 72.76(15) . . . . ?
F39 C24 C16 O9 -166.39(12) . . . . ?
F40 C24 C16 C26 -163.58(12) . . . . ?
F5 C24 C16 C26 -45.00(16) . . . . ?
F39 C24 C16 C26 75.85(16) . . . . ?
F40 C24 C16 C25 77.28(15) . . . . ?
F5 C24 C16 C25 -164.14(12) . . . . ?
F39 C24 C16 C25 -43.29(16) . . . . ?
F33 C26 C16 O9 -43.66(16) . . . . ?
F35 C26 C16 O9 -165.26(12) . . . . ?
F34 C26 C16 O9 74.76(15) . . . . ?
F33 C26 C16 C24 76.30(15) . . . . ?
F35 C26 C16 C24 -45.31(17) . . . . ?
F34 C26 C16 C24 -165.28(12) . . . . ?
F33 C26 C16 C25 -164.55(12) . . . . ?
F35 C26 C16 C25 73.84(16) . . . . ?
F34 C26 C16 C25 -46.13(16) . . . . ?
F36 C25 C16 O9 -39.53(17) . . . . ?
F38 C25 C16 O9 79.93(15) . . . . ?
F37 C25 C16 O9 -159.43(13) . . . . ?
F36 C25 C16 C24 -162.27(13) . . . . ?
F38 C25 C16 C24 -42.81(16) . . . . ?
F37 C25 C16 C24 77.83(16) . . . . ?
F36 C25 C16 C26 78.81(15) . . . . ?
F38 C25 C16 C26 -161.73(12) . . . . ?
F37 C25 C16 C26 -41.10(17) . . . . ?
Al6 O8 C17 C19 -31.6(2) . . . . ?
Al6 O8 C17 C20 89.66(18) . . . . ?
Al6 O8 C17 C18 -150.54(14) . . . . ?
O8 C17 C18 F18 77.08(14) . . . . ?
C19 C17 C18 F18 -44.09(14) . . . . ?
C20 C17 C18 F18 -162.91(11) . . . . ?
O8 C17 C18 F20 -42.37(15) . . . . ?
C19 C17 C18 F20 -163.54(11) . . . . ?
C20 C17 C18 F20 77.64(13) . . . . ?
O8 C17 C18 F19 -162.35(11) . . . . ?
C19 C17 C18 F19 76.48(14) . . . . ?
C20 C17 C18 F19 -42.34(15) . . . . ?
O8 C17 C19 F15 -40.41(15) . . . . ?
C20 C17 C19 F15 -162.24(11) . . . . ?
C18 C17 C19 F15 78.49(13) . . . . ?
O8 C17 C19 F17 -161.83(11) . . . . ?
C20 C17 C19 F17 76.34(14) . . . . ?
C18 C17 C19 F17 -42.93(14) . . . . ?
O8 C17 C19 F16 78.72(14) . . . . ?
C20 C17 C19 F16 -43.10(14) . . . . ?
C18 C17 C19 F16 -162.37(10) . . . . ?
O8 C17 C20 F23 -42.30(14) . . . . ?
C19 C17 C20 F23 80.53(13) . . . . ?
C18 C17 C20 F23 -161.11(11) . . . . ?
O8 C17 C20 F22 76.98(13) . . . . ?
C19 C17 C20 F22 -160.19(10) . . . . ?
C18 C17 C20 F22 -41.84(14) . . . . ?
O8 C17 C20 F21 -162.74(11) . . . . ?
C19 C17 C20 F21 -39.91(14) . . . . ?
C18 C17 C20 F21 78.44(13) . . . . ?
O11 C14 C21 F29 72.96(14) . . . . ?
C23 C14 C21 F29 -45.00(15) . . . . ?
C22 C14 C21 F29 -163.92(11) . . . . ?
O11 C14 C21 F27 -46.60(15) . . . . ?
C23 C14 C21 F27 -164.56(11) . . . . ?
C22 C14 C21 F27 76.52(14) . . . . ?
O11 C14 C21 F28 -166.12(11) . . . . ?
C23 C14 C21 F28 75.92(14) . . . . ?
C22 C14 C21 F28 -43.00(15) . . . . ?

_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_p-1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2150925'
loop_
_audit_author_name
_audit_author_address
'Malte Sellin'
;Albert Ludwigs Universaet Freiburg
Germany
;
_audit_update_record             
;
2022-02-08 deposited with the CCDC.	2022-07-07 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V98 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C2.76 H0.19 Al0.10 F3.81 O1.05 Os0.14'
_chemical_formula_moiety         '2(C16 Al F36 O4), C14 O14 Os3, 2(C6 H2 F4)'
_chemical_formula_weight         152.25
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.283(3)
_cell_length_b                   14.143(3)
_cell_length_c                   15.714(3)
_cell_angle_alpha                71.674(9)
_cell_angle_beta                 71.730(7)
_cell_angle_gamma                73.486(9)
_cell_volume                     2211.8(8)
_cell_formula_units_Z            21
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3311
_cell_measurement_theta_min      2.666
_cell_measurement_theta_max      28.4575
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method 
'diffusion of n-pentane in 1,2,3,4-tetrafluorobenzene'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.400
_exptl_crystal_F_000             1502
_exptl_crystal_size_max          0.252
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.029
_exptl_absorpt_coefficient_mu    4.556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.558513
_exptl_absorpt_correction_T_max  0.74607
_exptl_absorpt_process_details   
;
TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: Krause, L.,
Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.393
_shelx_estimated_absorpt_T_max   0.879
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            13532
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_theta_min         1.408
_diffrn_reflns_theta_max         30.650
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13532
_reflns_number_gt                10982
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'Bruker BIS V6.2.14 Patch 4/2020-11-09'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+16.6006P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13532
_refine_ls_number_parameters     745
_refine_ls_number_restraints     3053
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.0713
_refine_ls_wR_factor_gt          0.0665
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      0.915
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.193
_refine_diff_density_min         -2.394
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_twin_special_details            
'The data was integrated as a 2-component twin.'
_twin_individual_id              2
_twin_individual_twin_matrix_11  6e-05
_twin_individual_twin_matrix_12  0.00047
_twin_individual_twin_matrix_13  -1.00023
_twin_individual_twin_matrix_21  0.99952
_twin_individual_twin_matrix_22  -0.45124
_twin_individual_twin_matrix_23  -0.51557
_twin_individual_twin_matrix_31  -0.00218
_twin_individual_twin_matrix_32  -0.9993
_twin_individual_twin_matrix_33  -0.00038

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'
Os Os -1.2165 7.6030 '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'

_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_
_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
Os1 Os 1.03273(2) 0.14629(2) 0.32050(2) 0.01178(4) Uani 1 1 d . . . . .
Os2 Os 1.000000 0.000000 0.500000 0.01148(5) Uani 1 2 d S . P . .
Al1 Al 0.23056(11) 0.29558(9) 0.77718(8) 0.0116(2) Uani 1 1 d . . . . .
O1 O 1.0501(3) 0.3104(2) 0.1347(2) 0.0212(7) Uani 1 1 d . . . . .
O2 O 0.9240(3) 0.0016(2) 0.2651(2) 0.0216(6) Uani 1 1 d . . . . .
O3 O 1.3039(3) 0.0188(3) 0.2583(2) 0.0295(8) Uani 1 1 d . . . . .
O4 O 1.1365(3) 0.2642(3) 0.4084(2) 0.0272(7) Uani 1 1 d . . . . .
O5 O 0.7664(3) 0.2565(3) 0.4123(2) 0.0251(7) Uani 1 1 d . . . . .
O6 O 1.2719(3) 0.0041(2) 0.5013(2) 0.0212(6) Uani 1 1 d . . . . .
O7 O 0.8929(3) 0.1745(3) 0.5987(2) 0.0271(7) Uani 1 1 d . . . . .
C1 C 1.0456(4) 0.2500(3) 0.2009(3) 0.0131(7) Uani 1 1 d . . . . .
C2 C 0.9611(4) 0.0560(3) 0.2835(3) 0.0152(8) Uani 1 1 d . . . . .
C3 C 1.2062(4) 0.0656(3) 0.2806(3) 0.0174(8) Uani 1 1 d . . . . .
C4 C 1.1016(4) 0.2214(3) 0.3749(3) 0.0174(8) Uani 1 1 d . . . . .
C5 C 0.8605(4) 0.2158(3) 0.3767(3) 0.0163(8) Uani 1 1 d . . . . .
C6 C 1.1726(4) 0.0021(3) 0.5012(3) 0.0143(8) Uani 1 1 d . . . . .
C7 C 0.9315(4) 0.1105(3) 0.5626(3) 0.0172(8) Uani 1 1 d . . . . .
O1_1 O 0.3089(3) 0.3557(2) 0.8162(2) 0.0159(6) Uani 1 1 d D U . . .
C1_1 C 0.3224(3) 0.4440(3) 0.8245(3) 0.0139(7) Uani 1 1 d D U . . .
C2_1 C 0.4639(4) 0.4315(3) 0.8264(3) 0.0174(8) Uani 1 1 d D U . . .
F1_1 F 0.5402(2) 0.4373(2) 0.74189(19) 0.0263(6) Uani 1 1 d D U . . .
F2_1 F 0.4780(3) 0.5027(2) 0.8594(2) 0.0259(6) Uani 1 1 d D U . . .
F3_1 F 0.5036(3) 0.3414(2) 0.87945(19) 0.0248(6) Uani 1 1 d D U . . .
C3_1 C 0.2312(4) 0.4696(3) 0.9154(3) 0.0163(8) Uani 1 1 d D U . . .
F4_1 F 0.1172(2) 0.4507(2) 0.92832(18) 0.0218(5) Uani 1 1 d D U . . .
F5_1 F 0.2761(3) 0.4131(2) 0.98893(17) 0.0223(5) Uani 1 1 d D U . . .
F6_1 F 0.2143(3) 0.56734(18) 0.91498(18) 0.0218(5) Uani 1 1 d D U . . .
C4_1 C 0.2936(4) 0.5340(3) 0.7414(3) 0.0165(8) Uani 1 1 d D U . . .
F7_1 F 0.1676(2) 0.56742(19) 0.75041(18) 0.0221(5) Uani 1 1 d D U . . .
F8_1 F 0.3420(3) 0.61349(19) 0.73273(18) 0.0225(5) Uani 1 1 d D U . . .
F9_1 F 0.3412(3) 0.5056(2) 0.66230(17) 0.0228(6) Uani 1 1 d D U . . .
O1_2 O 0.2402(3) 0.1725(2) 0.84547(19) 0.0144(6) Uani 1 1 d D U . . .
C1_2 C 0.2350(4) 0.1123(3) 0.9318(3) 0.0149(7) Uani 1 1 d D U . . .
C2_2 C 0.0980(4) 0.1368(3) 0.9942(3) 0.0190(8) Uani 1 1 d D U . . .
F1_2 F 0.0160(2) 0.1011(2) 0.9739(2) 0.0262(6) Uani 1 1 d D U . . .
F2_2 F 0.0935(3) 0.0956(2) 1.08480(18) 0.0281(6) Uani 1 1 d D U . . .
F3_2 F 0.0562(2) 0.23619(19) 0.98280(18) 0.0218(5) Uani 1 1 d D U . . .
C3_2 C 0.3322(4) 0.1263(3) 0.9764(3) 0.0188(8) Uani 1 1 d D U . . .
F4_2 F 0.4424(2) 0.1357(2) 0.91451(18) 0.0224(5) Uani 1 1 d D U . . .
F5_2 F 0.2888(3) 0.2100(2) 1.00864(18) 0.0238(6) Uani 1 1 d D U . . .
F6_2 F 0.3554(3) 0.0479(2) 1.04751(18) 0.0263(6) Uani 1 1 d D U . . .
C4_2 C 0.2667(4) -0.0003(3) 0.9255(3) 0.0216(9) Uani 1 1 d D U . . .
F7_2 F 0.3918(3) -0.0289(2) 0.8893(2) 0.0265(6) Uani 1 1 d D U . . .
F8_2 F 0.2351(3) -0.0651(2) 1.00710(19) 0.0269(6) Uani 1 1 d D U . . .
F9_2 F 0.2060(3) -0.0100(2) 0.86933(19) 0.0242(6) Uani 1 1 d D U . . .
O1_3 O 0.0768(3) 0.3647(2) 0.7806(2) 0.0169(6) Uani 1 1 d D U . . .
C1_3 C -0.0290(4) 0.3895(3) 0.7492(3) 0.0181(8) Uani 1 1 d D U . . .
C2_3 C -0.1246(4) 0.4735(3) 0.7954(3) 0.0232(9) Uani 1 1 d D U . . .
F1_3 F -0.0879(3) 0.5629(2) 0.7563(2) 0.0350(7) Uani 1 1 d D U . . .
F2_3 F -0.2429(3) 0.4876(2) 0.7873(2) 0.0336(7) Uani 1 1 d D U . . .
F3_3 F -0.1285(3) 0.4508(2) 0.8844(2) 0.0329(7) Uani 1 1 d D U . . .
C3_3 C -0.0910(4) 0.2969(3) 0.7757(3) 0.0248(9) Uani 1 1 d D U . . .
F4_3 F -0.0033(3) 0.2148(2) 0.7590(2) 0.0370(7) Uani 1 1 d D U . . .
F5_3 F -0.1479(3) 0.2741(2) 0.8663(2) 0.0356(7) Uani 1 1 d D U . . .
F6_3 F -0.1796(3) 0.3110(2) 0.7303(2) 0.0346(7) Uani 1 1 d D U . . .
C4_3 C 0.0008(4) 0.4321(4) 0.6420(3) 0.0272(10) Uani 1 1 d D U . . .
F7_3 F 0.0504(3) 0.3561(3) 0.5996(2) 0.0403(8) Uani 1 1 d D U . . .
F8_3 F -0.1037(3) 0.4867(3) 0.6127(2) 0.0398(8) Uani 1 1 d D U . . .
F9_3 F 0.0847(3) 0.4914(3) 0.6141(2) 0.0403(8) Uani 1 1 d D U . . .
O1_4 O 0.3006(3) 0.2901(2) 0.66343(19) 0.0164(6) Uani 1 1 d D U . . .
C1_4 C 0.3990(4) 0.2439(3) 0.6050(3) 0.0161(8) Uani 1 1 d D U . . .
C2_4 C 0.5281(4) 0.2338(3) 0.6267(3) 0.0197(8) Uani 1 1 d D U . . .
F1_4 F 0.5662(3) 0.3213(2) 0.5965(2) 0.0272(6) Uani 1 1 d D U . . .
F2_4 F 0.6221(2) 0.1653(2) 0.58781(18) 0.0248(6) Uani 1 1 d D U . . .
F3_4 F 0.5178(3) 0.2022(2) 0.71749(17) 0.0265(6) Uani 1 1 d D U . . .
C3_4 C 0.3808(4) 0.1366(3) 0.6121(3) 0.0252(9) Uani 1 1 d D U . . .
F4_4 F 0.2584(3) 0.1391(2) 0.6198(2) 0.0372(8) Uani 1 1 d D U . . .
F5_4 F 0.4130(3) 0.0693(2) 0.6866(2) 0.0356(7) Uani 1 1 d D U . . .
F6_4 F 0.4507(3) 0.1005(2) 0.5386(2) 0.0315(7) Uani 1 1 d D U . . .
C4_4 C 0.4001(4) 0.3115(4) 0.5053(3) 0.0226(9) Uani 1 1 d D U . . .
F7_4 F 0.3036(3) 0.3041(3) 0.47744(19) 0.0346(7) Uani 1 1 d D U . . .
F8_4 F 0.5078(3) 0.2840(2) 0.44394(17) 0.0295(6) Uani 1 1 d D U . . .
F9_4 F 0.3871(3) 0.4086(2) 0.50163(19) 0.0318(7) Uani 1 1 d D U . . .
F1_5 F 0.3105(2) 0.2501(2) 0.1948(2) 0.0290(6) Uani 1 1 d D U . . .
F2_5 F 0.4101(3) 0.1514(2) 0.34138(18) 0.0294(6) Uani 1 1 d D U . . .
F3_5 F 0.6633(3) 0.1330(2) 0.32529(18) 0.0277(6) Uani 1 1 d D U . . .
F4_5 F 0.8137(2) 0.2126(2) 0.1627(2) 0.0259(6) Uani 1 1 d D U . . .
C1_5 C 0.4369(4) 0.2416(3) 0.1841(3) 0.0199(8) Uani 1 1 d D U . . .
C2_5 C 0.4858(4) 0.1914(3) 0.2604(3) 0.0196(8) Uani 1 1 d D U . . .
C3_5 C 0.6134(4) 0.1821(3) 0.2520(3) 0.0178(8) Uani 1 1 d D U . . .
C4_5 C 0.6889(4) 0.2222(3) 0.1682(3) 0.0168(8) Uani 1 1 d D U . . .
C5_5 C 0.6406(4) 0.2722(3) 0.0920(3) 0.0190(8) Uani 1 1 d D U . . .
H5_5 H 0.694348 0.299671 0.034619 0.023 Uiso 1 1 calc R U . . .
C6_5 C 0.5120(4) 0.2820(3) 0.1006(3) 0.0218(9) Uani 1 1 d D U . . .
H6_5 H 0.476297 0.316306 0.048972 0.026 Uiso 1 1 calc R U . . .


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
Os1 C5 1.977(4) . ?
Os1 C1 1.980(4) . ?
Os1 C4 1.981(4) . ?
Os1 C3 1.984(4) . ?
Os1 C2 1.993(4) . ?
Os1 Os2 2.9128(6) . ?
Os2 C7 1.952(4) . ?
Os2 C7 1.952(4) 2_756 ?
Os2 C6 1.962(4) . ?
Os2 C6 1.962(4) 2_756 ?
Al1 O1_1 1.725(3) . ?
Al1 O1_3 1.726(3) . ?
Al1 O1_2 1.728(3) . ?
Al1 O1_4 1.730(3) . ?
O1 C1 1.117(5) . ?
O2 C2 1.117(5) . ?
O3 C3 1.125(5) . ?
O4 C4 1.123(5) . ?
O5 C5 1.119(5) . ?
O6 C6 1.129(5) . ?
O7 C7 1.129(5) . ?
O1_1 C1_1 1.350(4) . ?
C1_1 C4_1 1.554(5) . ?
C1_1 C3_1 1.556(5) . ?
C1_1 C2_1 1.564(5) . ?
C2_1 F3_1 1.328(5) . ?
C2_1 F1_1 1.329(5) . ?
C2_1 F2_1 1.335(5) . ?
C3_1 F4_1 1.328(4) . ?
C3_1 F5_1 1.336(4) . ?
C3_1 F6_1 1.339(4) . ?
C4_1 F9_1 1.330(5) . ?
C4_1 F8_1 1.337(4) . ?
C4_1 F7_1 1.341(5) . ?
O1_2 C1_2 1.349(5) . ?
C1_2 C3_2 1.557(5) . ?
C1_2 C4_2 1.558(5) . ?
C1_2 C2_2 1.558(5) . ?
C2_2 F3_2 1.323(5) . ?
C2_2 F1_2 1.329(5) . ?
C2_2 F2_2 1.348(5) . ?
C3_2 F4_2 1.328(5) . ?
C3_2 F6_2 1.337(5) . ?
C3_2 F5_2 1.338(5) . ?
C4_2 F8_2 1.331(5) . ?
C4_2 F9_2 1.332(5) . ?
C4_2 F7_2 1.340(5) . ?
O1_3 C1_3 1.346(5) . ?
C1_3 C3_3 1.541(6) . ?
C1_3 C2_3 1.558(5) . ?
C1_3 C4_3 1.560(6) . ?
C2_3 F3_3 1.321(5) . ?
C2_3 F2_3 1.333(5) . ?
C2_3 F1_3 1.340(5) . ?
C3_3 F4_3 1.331(5) . ?
C3_3 F6_3 1.340(5) . ?
C3_3 F5_3 1.341(5) . ?
C4_3 F9_3 1.323(5) . ?
C4_3 F7_3 1.337(5) . ?
C4_3 F8_3 1.341(5) . ?
O1_4 C1_4 1.353(5) . ?
C1_4 C3_4 1.553(6) . ?
C1_4 C4_4 1.555(5) . ?
C1_4 C2_4 1.556(5) . ?
C2_4 F1_4 1.322(5) . ?
C2_4 F3_4 1.332(5) . ?
C2_4 F2_4 1.348(5) . ?
C3_4 F5_4 1.334(5) . ?
C3_4 F6_4 1.338(5) . ?
C3_4 F4_4 1.339(5) . ?
C4_4 F9_4 1.323(5) . ?
C4_4 F7_4 1.334(5) . ?
C4_4 F8_4 1.338(5) . ?
F1_5 C1_5 1.357(5) . ?
F2_5 C2_5 1.345(5) . ?
F3_5 C3_5 1.344(5) . ?
F4_5 C4_5 1.353(4) . ?
C1_5 C6_5 1.369(6) . ?
C1_5 C2_5 1.378(5) . ?
C2_5 C3_5 1.376(5) . ?
C3_5 C4_5 1.373(5) . ?
C4_5 C5_5 1.374(5) . ?
C5_5 C6_5 1.385(6) . ?
C5_5 H5_5 0.9500 . ?
C6_5 H6_5 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Os1 C1 93.78(16) . . ?
C5 Os1 C4 87.42(17) . . ?
C1 Os1 C4 93.24(16) . . ?
C5 Os1 C3 172.55(17) . . ?
C1 Os1 C3 93.49(17) . . ?
C4 Os1 C3 90.51(17) . . ?
C5 Os1 C2 91.81(17) . . ?
C1 Os1 C2 95.09(16) . . ?
C4 Os1 C2 171.66(17) . . ?
C3 Os1 C2 89.21(17) . . ?
C5 Os1 Os2 83.11(12) . . ?
C1 Os1 Os2 176.88(12) . . ?
C4 Os1 Os2 86.70(12) . . ?
C3 Os1 Os2 89.63(12) . . ?
C2 Os1 Os2 84.97(11) . . ?
C7 Os2 C7 180.0 . 2_756 ?
C7 Os2 C6 89.51(17) . . ?
C7 Os2 C6 90.49(17) 2_756 . ?
C7 Os2 C6 90.49(17) . 2_756 ?
C7 Os2 C6 89.51(17) 2_756 2_756 ?
C6 Os2 C6 180.0 . 2_756 ?
C7 Os2 Os1 89.33(12) . 2_756 ?
C7 Os2 Os1 90.67(12) 2_756 2_756 ?
C6 Os2 Os1 91.41(11) . 2_756 ?
C6 Os2 Os1 88.59(11) 2_756 2_756 ?
C7 Os2 Os1 90.67(12) . . ?
C7 Os2 Os1 89.33(12) 2_756 . ?
C6 Os2 Os1 88.59(11) . . ?
C6 Os2 Os1 91.41(11) 2_756 . ?
Os1 Os2 Os1 180.0 2_756 . ?
O1_1 Al1 O1_3 108.80(15) . . ?
O1_1 Al1 O1_2 106.92(15) . . ?
O1_3 Al1 O1_2 114.27(15) . . ?
O1_1 Al1 O1_4 112.23(16) . . ?
O1_3 Al1 O1_4 106.52(15) . . ?
O1_2 Al1 O1_4 108.21(15) . . ?
O1 C1 Os1 178.0(4) . . ?
O2 C2 Os1 176.8(4) . . ?
O3 C3 Os1 179.2(4) . . ?
O4 C4 Os1 177.4(4) . . ?
O5 C5 Os1 175.5(4) . . ?
O6 C6 Os2 179.3(4) . . ?
O7 C7 Os2 179.4(4) . . ?
C1_1 O1_1 Al1 147.7(3) . . ?
O1_1 C1_1 C4_1 111.7(3) . . ?
O1_1 C1_1 C3_1 110.4(3) . . ?
C4_1 C1_1 C3_1 108.7(3) . . ?
O1_1 C1_1 C2_1 108.1(3) . . ?
C4_1 C1_1 C2_1 108.2(3) . . ?
C3_1 C1_1 C2_1 109.6(3) . . ?
F3_1 C2_1 F1_1 107.6(3) . . ?
F3_1 C2_1 F2_1 107.7(3) . . ?
F1_1 C2_1 F2_1 108.1(3) . . ?
F3_1 C2_1 C1_1 110.5(3) . . ?
F1_1 C2_1 C1_1 110.6(3) . . ?
F2_1 C2_1 C1_1 112.1(3) . . ?
F4_1 C3_1 F5_1 107.4(3) . . ?
F4_1 C3_1 F6_1 107.5(3) . . ?
F5_1 C3_1 F6_1 107.3(3) . . ?
F4_1 C3_1 C1_1 110.5(3) . . ?
F5_1 C3_1 C1_1 111.2(3) . . ?
F6_1 C3_1 C1_1 112.6(3) . . ?
F9_1 C4_1 F8_1 107.6(3) . . ?
F9_1 C4_1 F7_1 106.9(3) . . ?
F8_1 C4_1 F7_1 107.2(3) . . ?
F9_1 C4_1 C1_1 111.1(3) . . ?
F8_1 C4_1 C1_1 112.7(3) . . ?
F7_1 C4_1 C1_1 111.1(3) . . ?
C1_2 O1_2 Al1 145.9(3) . . ?
O1_2 C1_2 C3_2 112.3(3) . . ?
O1_2 C1_2 C4_2 107.7(3) . . ?
C3_2 C1_2 C4_2 108.8(3) . . ?
O1_2 C1_2 C2_2 109.6(3) . . ?
C3_2 C1_2 C2_2 108.9(3) . . ?
C4_2 C1_2 C2_2 109.5(3) . . ?
F3_2 C2_2 F1_2 107.6(3) . . ?
F3_2 C2_2 F2_2 107.5(3) . . ?
F1_2 C2_2 F2_2 107.2(3) . . ?
F3_2 C2_2 C1_2 110.8(3) . . ?
F1_2 C2_2 C1_2 111.3(3) . . ?
F2_2 C2_2 C1_2 112.2(3) . . ?
F4_2 C3_2 F6_2 108.0(3) . . ?
F4_2 C3_2 F5_2 107.6(3) . . ?
F6_2 C3_2 F5_2 107.0(3) . . ?
F4_2 C3_2 C1_2 110.7(3) . . ?
F6_2 C3_2 C1_2 112.2(3) . . ?
F5_2 C3_2 C1_2 111.2(3) . . ?
F8_2 C4_2 F9_2 108.0(3) . . ?
F8_2 C4_2 F7_2 108.2(3) . . ?
F9_2 C4_2 F7_2 106.9(3) . . ?
F8_2 C4_2 C1_2 113.1(3) . . ?
F9_2 C4_2 C1_2 110.4(3) . . ?
F7_2 C4_2 C1_2 110.1(3) . . ?
C1_3 O1_3 Al1 148.7(3) . . ?
O1_3 C1_3 C3_3 111.1(3) . . ?
O1_3 C1_3 C2_3 107.4(3) . . ?
C3_3 C1_3 C2_3 108.9(3) . . ?
O1_3 C1_3 C4_3 111.4(3) . . ?
C3_3 C1_3 C4_3 109.1(3) . . ?
C2_3 C1_3 C4_3 108.9(3) . . ?
F3_3 C2_3 F2_3 108.1(4) . . ?
F3_3 C2_3 F1_3 107.5(4) . . ?
F2_3 C2_3 F1_3 107.2(4) . . ?
F3_3 C2_3 C1_3 110.8(3) . . ?
F2_3 C2_3 C1_3 112.9(3) . . ?
F1_3 C2_3 C1_3 110.3(4) . . ?
F4_3 C3_3 F6_3 107.7(4) . . ?
F4_3 C3_3 F5_3 106.7(4) . . ?
F6_3 C3_3 F5_3 106.9(4) . . ?
F4_3 C3_3 C1_3 110.7(4) . . ?
F6_3 C3_3 C1_3 113.4(4) . . ?
F5_3 C3_3 C1_3 111.1(3) . . ?
F9_3 C4_3 F7_3 107.7(4) . . ?
F9_3 C4_3 F8_3 107.8(4) . . ?
F7_3 C4_3 F8_3 107.5(4) . . ?
F9_3 C4_3 C1_3 110.8(4) . . ?
F7_3 C4_3 C1_3 110.6(4) . . ?
F8_3 C4_3 C1_3 112.3(4) . . ?
C1_4 O1_4 Al1 146.0(3) . . ?
O1_4 C1_4 C3_4 110.4(3) . . ?
O1_4 C1_4 C4_4 107.3(3) . . ?
C3_4 C1_4 C4_4 109.5(3) . . ?
O1_4 C1_4 C2_4 111.0(3) . . ?
C3_4 C1_4 C2_4 109.3(3) . . ?
C4_4 C1_4 C2_4 109.3(3) . . ?
F1_4 C2_4 F3_4 107.9(3) . . ?
F1_4 C2_4 F2_4 107.4(3) . . ?
F3_4 C2_4 F2_4 106.7(3) . . ?
F1_4 C2_4 C1_4 111.9(3) . . ?
F3_4 C2_4 C1_4 110.6(3) . . ?
F2_4 C2_4 C1_4 112.1(3) . . ?
F5_4 C3_4 F6_4 107.3(4) . . ?
F5_4 C3_4 F4_4 107.4(4) . . ?
F6_4 C3_4 F4_4 107.6(4) . . ?
F5_4 C3_4 C1_4 111.1(4) . . ?
F6_4 C3_4 C1_4 112.9(3) . . ?
F4_4 C3_4 C1_4 110.3(4) . . ?
F9_4 C4_4 F7_4 107.4(4) . . ?
F9_4 C4_4 F8_4 108.2(4) . . ?
F7_4 C4_4 F8_4 107.2(3) . . ?
F9_4 C4_4 C1_4 111.2(3) . . ?
F7_4 C4_4 C1_4 110.6(3) . . ?
F8_4 C4_4 C1_4 112.1(4) . . ?
F1_5 C1_5 C6_5 120.8(4) . . ?
F1_5 C1_5 C2_5 117.4(4) . . ?
C6_5 C1_5 C2_5 121.8(4) . . ?
F2_5 C2_5 C3_5 120.6(4) . . ?
F2_5 C2_5 C1_5 120.5(4) . . ?
C3_5 C2_5 C1_5 118.9(4) . . ?
F3_5 C3_5 C4_5 120.6(4) . . ?
F3_5 C3_5 C2_5 120.0(4) . . ?
C4_5 C3_5 C2_5 119.4(4) . . ?
F4_5 C4_5 C3_5 117.8(4) . . ?
F4_5 C4_5 C5_5 120.3(4) . . ?
C3_5 C4_5 C5_5 121.9(4) . . ?
C4_5 C5_5 C6_5 118.7(4) . . ?
C4_5 C5_5 H5_5 120.7 . . ?
C6_5 C5_5 H5_5 120.7 . . ?
C1_5 C6_5 C5_5 119.4(4) . . ?
C1_5 C6_5 H6_5 120.3 . . ?
C5_5 C6_5 H6_5 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1_3 Al1 O1_1 C1_1 -30.5(5) . . . . ?
O1_2 Al1 O1_1 C1_1 -154.3(5) . . . . ?
O1_4 Al1 O1_1 C1_1 87.2(5) . . . . ?
Al1 O1_1 C1_1 C4_1 -32.2(6) . . . . ?
Al1 O1_1 C1_1 C3_1 88.9(5) . . . . ?
Al1 O1_1 C1_1 C2_1 -151.1(4) . . . . ?
O1_1 C1_1 C2_1 F3_1 -42.7(4) . . . . ?
C4_1 C1_1 C2_1 F3_1 -163.8(3) . . . . ?
C3_1 C1_1 C2_1 F3_1 77.8(4) . . . . ?
O1_1 C1_1 C2_1 F1_1 76.5(4) . . . . ?
C4_1 C1_1 C2_1 F1_1 -44.6(4) . . . . ?
C3_1 C1_1 C2_1 F1_1 -163.1(3) . . . . ?
O1_1 C1_1 C2_1 F2_1 -162.8(3) . . . . ?
C4_1 C1_1 C2_1 F2_1 76.1(4) . . . . ?
C3_1 C1_1 C2_1 F2_1 -42.3(4) . . . . ?
O1_1 C1_1 C3_1 F4_1 -42.3(4) . . . . ?
C4_1 C1_1 C3_1 F4_1 80.6(4) . . . . ?
C2_1 C1_1 C3_1 F4_1 -161.4(3) . . . . ?
O1_1 C1_1 C3_1 F5_1 76.9(4) . . . . ?
C4_1 C1_1 C3_1 F5_1 -160.2(3) . . . . ?
C2_1 C1_1 C3_1 F5_1 -42.2(4) . . . . ?
O1_1 C1_1 C3_1 F6_1 -162.5(3) . . . . ?
C4_1 C1_1 C3_1 F6_1 -39.7(4) . . . . ?
C2_1 C1_1 C3_1 F6_1 78.4(4) . . . . ?
O1_1 C1_1 C4_1 F9_1 -40.2(4) . . . . ?
C3_1 C1_1 C4_1 F9_1 -162.3(3) . . . . ?
C2_1 C1_1 C4_1 F9_1 78.6(4) . . . . ?
O1_1 C1_1 C4_1 F8_1 -161.1(3) . . . . ?
C3_1 C1_1 C4_1 F8_1 76.8(4) . . . . ?
C2_1 C1_1 C4_1 F8_1 -42.2(4) . . . . ?
O1_1 C1_1 C4_1 F7_1 78.6(4) . . . . ?
C3_1 C1_1 C4_1 F7_1 -43.5(4) . . . . ?
C2_1 C1_1 C4_1 F7_1 -162.5(3) . . . . ?
O1_1 Al1 O1_2 C1_2 40.3(5) . . . . ?
O1_3 Al1 O1_2 C1_2 -80.2(5) . . . . ?
O1_4 Al1 O1_2 C1_2 161.3(4) . . . . ?
Al1 O1_2 C1_2 C3_2 -56.0(6) . . . . ?
Al1 O1_2 C1_2 C4_2 -175.7(4) . . . . ?
Al1 O1_2 C1_2 C2_2 65.2(6) . . . . ?
O1_2 C1_2 C2_2 F3_2 -46.4(4) . . . . ?
C3_2 C1_2 C2_2 F3_2 76.8(4) . . . . ?
C4_2 C1_2 C2_2 F3_2 -164.4(3) . . . . ?
O1_2 C1_2 C2_2 F1_2 73.3(4) . . . . ?
C3_2 C1_2 C2_2 F1_2 -163.5(3) . . . . ?
C4_2 C1_2 C2_2 F1_2 -44.7(4) . . . . ?
O1_2 C1_2 C2_2 F2_2 -166.6(3) . . . . ?
C3_2 C1_2 C2_2 F2_2 -43.4(4) . . . . ?
C4_2 C1_2 C2_2 F2_2 75.4(4) . . . . ?
O1_2 C1_2 C3_2 F4_2 -40.2(4) . . . . ?
C4_2 C1_2 C3_2 F4_2 79.0(4) . . . . ?
C2_2 C1_2 C3_2 F4_2 -161.8(3) . . . . ?
O1_2 C1_2 C3_2 F6_2 -160.9(3) . . . . ?
C4_2 C1_2 C3_2 F6_2 -41.7(4) . . . . ?
C2_2 C1_2 C3_2 F6_2 77.5(4) . . . . ?
O1_2 C1_2 C3_2 F5_2 79.3(4) . . . . ?
C4_2 C1_2 C3_2 F5_2 -161.5(3) . . . . ?
C2_2 C1_2 C3_2 F5_2 -42.2(4) . . . . ?
O1_2 C1_2 C4_2 F8_2 -164.8(3) . . . . ?
C3_2 C1_2 C4_2 F8_2 73.2(4) . . . . ?
C2_2 C1_2 C4_2 F8_2 -45.7(5) . . . . ?
O1_2 C1_2 C4_2 F9_2 -43.7(4) . . . . ?
C3_2 C1_2 C4_2 F9_2 -165.7(3) . . . . ?
C2_2 C1_2 C4_2 F9_2 75.5(4) . . . . ?
O1_2 C1_2 C4_2 F7_2 74.1(4) . . . . ?
C3_2 C1_2 C4_2 F7_2 -47.9(4) . . . . ?
C2_2 C1_2 C4_2 F7_2 -166.8(3) . . . . ?
O1_1 Al1 O1_3 C1_3 156.8(5) . . . . ?
O1_2 Al1 O1_3 C1_3 -83.8(6) . . . . ?
O1_4 Al1 O1_3 C1_3 35.6(6) . . . . ?
Al1 O1_3 C1_3 C3_3 65.1(6) . . . . ?
Al1 O1_3 C1_3 C2_3 -175.9(4) . . . . ?
Al1 O1_3 C1_3 C4_3 -56.7(7) . . . . ?
O1_3 C1_3 C2_3 F3_3 -43.9(5) . . . . ?
C3_3 C1_3 C2_3 F3_3 76.5(4) . . . . ?
C4_3 C1_3 C2_3 F3_3 -164.6(4) . . . . ?
O1_3 C1_3 C2_3 F2_3 -165.2(4) . . . . ?
C3_3 C1_3 C2_3 F2_3 -44.9(5) . . . . ?
C4_3 C1_3 C2_3 F2_3 74.0(5) . . . . ?
O1_3 C1_3 C2_3 F1_3 74.9(4) . . . . ?
C3_3 C1_3 C2_3 F1_3 -164.7(3) . . . . ?
C4_3 C1_3 C2_3 F1_3 -45.8(5) . . . . ?
O1_3 C1_3 C3_3 F4_3 -45.5(5) . . . . ?
C2_3 C1_3 C3_3 F4_3 -163.5(4) . . . . ?
C4_3 C1_3 C3_3 F4_3 77.8(4) . . . . ?
O1_3 C1_3 C3_3 F6_3 -166.6(3) . . . . ?
C2_3 C1_3 C3_3 F6_3 75.3(4) . . . . ?
C4_3 C1_3 C3_3 F6_3 -43.4(5) . . . . ?
O1_3 C1_3 C3_3 F5_3 72.9(4) . . . . ?
C2_3 C1_3 C3_3 F5_3 -45.1(5) . . . . ?
C4_3 C1_3 C3_3 F5_3 -163.9(3) . . . . ?
O1_3 C1_3 C4_3 F9_3 -39.2(5) . . . . ?
C3_3 C1_3 C4_3 F9_3 -162.2(4) . . . . ?
C2_3 C1_3 C4_3 F9_3 79.0(4) . . . . ?
O1_3 C1_3 C4_3 F7_3 80.1(4) . . . . ?
C3_3 C1_3 C4_3 F7_3 -42.9(5) . . . . ?
C2_3 C1_3 C4_3 F7_3 -161.7(3) . . . . ?
O1_3 C1_3 C4_3 F8_3 -159.9(4) . . . . ?
C3_3 C1_3 C4_3 F8_3 77.2(5) . . . . ?
C2_3 C1_3 C4_3 F8_3 -41.6(5) . . . . ?
O1_1 Al1 O1_4 C1_4 76.4(5) . . . . ?
O1_3 Al1 O1_4 C1_4 -164.7(5) . . . . ?
O1_2 Al1 O1_4 C1_4 -41.4(5) . . . . ?
Al1 O1_4 C1_4 C3_4 74.9(6) . . . . ?
Al1 O1_4 C1_4 C4_4 -165.8(4) . . . . ?
Al1 O1_4 C1_4 C2_4 -46.5(6) . . . . ?
O1_4 C1_4 C2_4 F1_4 -76.1(4) . . . . ?
C3_4 C1_4 C2_4 F1_4 161.9(3) . . . . ?
C4_4 C1_4 C2_4 F1_4 42.0(4) . . . . ?
O1_4 C1_4 C2_4 F3_4 44.2(5) . . . . ?
C3_4 C1_4 C2_4 F3_4 -77.8(4) . . . . ?
C4_4 C1_4 C2_4 F3_4 162.3(3) . . . . ?
O1_4 C1_4 C2_4 F2_4 163.2(3) . . . . ?
C3_4 C1_4 C2_4 F2_4 41.2(4) . . . . ?
C4_4 C1_4 C2_4 F2_4 -78.7(4) . . . . ?
O1_4 C1_4 C3_4 F5_4 -78.8(4) . . . . ?
C4_4 C1_4 C3_4 F5_4 163.3(3) . . . . ?
C2_4 C1_4 C3_4 F5_4 43.6(4) . . . . ?
O1_4 C1_4 C3_4 F6_4 160.6(4) . . . . ?
C4_4 C1_4 C3_4 F6_4 42.7(5) . . . . ?
C2_4 C1_4 C3_4 F6_4 -77.0(4) . . . . ?
O1_4 C1_4 C3_4 F4_4 40.2(5) . . . . ?
C4_4 C1_4 C3_4 F4_4 -77.7(4) . . . . ?
C2_4 C1_4 C3_4 F4_4 162.6(3) . . . . ?
O1_4 C1_4 C4_4 F9_4 46.3(4) . . . . ?
C3_4 C1_4 C4_4 F9_4 166.2(3) . . . . ?
C2_4 C1_4 C4_4 F9_4 -74.0(4) . . . . ?
O1_4 C1_4 C4_4 F7_4 -72.9(4) . . . . ?
C3_4 C1_4 C4_4 F7_4 47.0(5) . . . . ?
C2_4 C1_4 C4_4 F7_4 166.8(3) . . . . ?
O1_4 C1_4 C4_4 F8_4 167.6(3) . . . . ?
C3_4 C1_4 C4_4 F8_4 -72.6(4) . . . . ?
C2_4 C1_4 C4_4 F8_4 47.2(5) . . . . ?
F1_5 C1_5 C2_5 F2_5 1.0(6) . . . . ?
C6_5 C1_5 C2_5 F2_5 -179.2(4) . . . . ?
F1_5 C1_5 C2_5 C3_5 -179.6(4) . . . . ?
C6_5 C1_5 C2_5 C3_5 0.2(7) . . . . ?
F2_5 C2_5 C3_5 F3_5 -0.3(6) . . . . ?
C1_5 C2_5 C3_5 F3_5 -179.7(4) . . . . ?
F2_5 C2_5 C3_5 C4_5 178.9(4) . . . . ?
C1_5 C2_5 C3_5 C4_5 -0.5(6) . . . . ?
F3_5 C3_5 C4_5 F4_5 -1.5(6) . . . . ?
C2_5 C3_5 C4_5 F4_5 179.3(4) . . . . ?
F3_5 C3_5 C4_5 C5_5 179.7(4) . . . . ?
C2_5 C3_5 C4_5 C5_5 0.5(6) . . . . ?
F4_5 C4_5 C5_5 C6_5 -179.0(4) . . . . ?
C3_5 C4_5 C5_5 C6_5 -0.2(6) . . . . ?
F1_5 C1_5 C6_5 C5_5 179.8(4) . . . . ?
C2_5 C1_5 C6_5 C5_5 0.0(7) . . . . ?
C4_5 C5_5 C6_5 C1_5 -0.1(6) . . . . ?

_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_p21c_a
_database_code_depnum_ccdc_archive 'CCDC 2151474'
loop_
_audit_author_name
_audit_author_address
'Malte Sellin'
;Albert Ludwigs Universaet Freiburg
Germany
;
_audit_update_record             
;
2022-02-11 deposited with the CCDC.	2022-07-07 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V98 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C29 Al F36 N O17 Ru4'
_chemical_formula_moiety         'C16 Al F36 O4, C13 N O13 Ru4'
_chemical_formula_weight         1749.56
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.639(14)
_cell_length_b                   15.156(14)
_cell_length_c                   41.36(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.87(2)
_cell_angle_gamma                90
_cell_volume                     9752(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      2.2595
_cell_measurement_theta_max      24.2605
_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1,2,3,4-Tetrafluorobenzene, n-pentane'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.383
_exptl_crystal_F_000             6640
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5889
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_olex2_diffrn_ambient_temperature_device 'Bruker Kryoflex II'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_source_current           0.6
_diffrn_detector                 'Image Plate'
_diffrn_detector_type            'Rigaku Image Plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            135688
_diffrn_reflns_av_unetI/netI     0.0867
_diffrn_reflns_av_R_equivalents  0.1000
_diffrn_reflns_theta_min         0.990
_diffrn_reflns_theta_max         28.022
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       54
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             23163
_reflns_number_gt                15319
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS 2018.9.0.3/05-Dec-2018 && APEX3_2019.1-0'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0306P)²+3.5066P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_reflns         23163
_refine_ls_number_parameters     1966
_refine_ls_number_restraints     19111
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.0867
_refine_ls_wR_factor_gt          0.0740
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      0.832
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.807
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
Ru2 Ru 0.71154(2) 0.73078(3) 0.24042(2) 0.01755(9) Uani 1 1 d . . . . .
Ru3 Ru 0.73086(2) 0.80388(2) 0.30215(2) 0.01551(9) Uani 1 1 d . . . . .
Ru4 Ru 0.69386(2) 0.91248(2) 0.24771(2) 0.01676(9) Uani 1 1 d . . . . .
Ru5 Ru 0.34458(2) 0.26179(3) 0.49871(2) 0.01687(9) Uani 1 1 d . . . . .
Ru6 Ru 0.25543(2) 0.13070(3) 0.52792(2) 0.01577(9) Uani 1 1 d . . . . .
Ru7 Ru 0.12301(2) 0.24783(3) 0.53253(2) 0.01696(9) Uani 1 1 d . . . . .
Ru8 Ru 0.17863(2) 0.21484(3) 0.47134(2) 0.01697(9) Uani 1 1 d . . . . .
Al1 Al 0.71183(9) 0.33930(9) 0.39687(3) 0.0136(3) Uani 1 1 d . . . . .
Al2 Al 0.78539(8) 0.32872(9) 0.14863(3) 0.0130(3) Uani 1 1 d . . . . .
Ru1 Ru 0.84169(2) 0.84108(3) 0.22410(2) 0.01836(10) Uani 1 1 d . . . . .
O1 O 0.8218(2) 0.8480(3) 0.14924(8) 0.0372(10) Uani 1 1 d . . . . .
O2 O 0.9675(2) 0.9956(3) 0.23185(8) 0.0348(10) Uani 1 1 d . . . . .
O3 O 0.9909(2) 0.7120(3) 0.22824(9) 0.0404(10) Uani 1 1 d . . . . .
O4 O 0.6652(2) 1.0086(2) 0.18156(8) 0.0347(10) Uani 1 1 d . . . . .
O5 O 0.8106(2) 1.0618(2) 0.27749(8) 0.0312(9) Uani 1 1 d . . . . .
O6 O 0.5486(2) 0.9802(2) 0.28658(8) 0.0318(9) Uani 1 1 d . . . . .
O7 O 0.7933(2) 0.9296(2) 0.35696(8) 0.0301(9) Uani 1 1 d . . . . .
O8 O 0.5626(2) 0.7753(2) 0.33350(8) 0.0295(9) Uani 1 1 d . . . . .
O9 O 0.8309(2) 0.6497(2) 0.33392(8) 0.0346(10) Uani 1 1 d . . . . .
O10 O 0.5592(2) 0.6201(2) 0.25964(8) 0.0322(9) Uani 1 1 d . . . . .
O11 O 0.8331(2) 0.5800(2) 0.25947(9) 0.0365(10) Uani 1 1 d . . . . .
O12 O 0.6946(2) 0.6868(2) 0.16692(8) 0.0289(9) Uani 1 1 d . . . . .
O13 O 0.5316(2) 0.8187(2) 0.21578(8) 0.0272(8) Uani 1 1 d . . . . .
O14 O 0.4801(2) 0.3205(2) 0.55214(8) 0.0282(9) Uani 1 1 d . . . . .
O15 O 0.4806(2) 0.1584(2) 0.46514(8) 0.0299(9) Uani 1 1 d . . . . .
O16 O 0.3682(3) 0.4318(3) 0.46138(9) 0.0402(10) Uani 1 1 d . . . . .
O17 O 0.2686(2) 0.2109(2) 0.40793(8) 0.0364(10) Uani 1 1 d . . . . .
O18 O 0.1378(2) 0.4114(2) 0.45740(9) 0.0360(10) Uani 1 1 d . . . . .
O19 O -0.0095(2) 0.1599(2) 0.45075(9) 0.0318(9) Uani 1 1 d . . . . .
O20 O 0.4075(2) 0.0086(2) 0.51511(8) 0.0273(8) Uani 1 1 d . . . . .
O21 O 0.3343(2) 0.1597(2) 0.59678(8) 0.0250(8) Uani 1 1 d . . . . .
O22 O 0.1308(2) -0.0068(2) 0.55209(9) 0.0364(10) Uani 1 1 d . . . . .
O23 O 0.1496(2) 0.2521(3) 0.60606(8) 0.0343(10) Uani 1 1 d . . . . .
O24 O -0.0451(2) 0.1415(2) 0.53026(8) 0.0344(9) Uani 1 1 d . . . . .
O25 O 0.0324(2) 0.4269(2) 0.52755(8) 0.0295(9) Uani 1 1 d . . . . .
O26 O 0.1832(2) 0.0115(2) 0.46676(7) 0.0252(8) Uani 1 1 d . . . . .
N1 N 0.2360(2) 0.2627(2) 0.51722(8) 0.0165(9) Uani 1 1 d . . . . .
N2 N 0.7921(2) 0.8236(2) 0.26455(8) 0.0172(9) Uani 1 1 d . . . . .
C1 C 0.8317(3) 0.8470(3) 0.17677(12) 0.0259(12) Uani 1 1 d . . . . .
C2 C 0.9204(3) 0.9385(4) 0.22849(11) 0.0224(12) Uani 1 1 d . . . . .
C3 C 0.9354(3) 0.7602(4) 0.22583(12) 0.0281(13) Uani 1 1 d . . . . .
C4 C 0.6777(3) 0.9745(3) 0.20577(12) 0.0241(12) Uani 1 1 d . . . . .
C5 C 0.7682(3) 1.0081(3) 0.26646(11) 0.0222(12) Uani 1 1 d . . . . .
C6 C 0.6023(3) 0.9538(3) 0.27312(11) 0.0223(11) Uani 1 1 d . . . . .
C7 C 0.7699(3) 0.8837(3) 0.33643(12) 0.0209(12) Uani 1 1 d . . . . .
C8 C 0.6253(3) 0.7837(3) 0.32260(10) 0.0192(11) Uani 1 1 d . . . . .
C9 C 0.7912(3) 0.7071(3) 0.32326(11) 0.0213(12) Uani 1 1 d . . . . .
C10 C 0.6154(3) 0.6618(3) 0.25342(11) 0.0221(12) Uani 1 1 d . . . . .
C11 C 0.7869(4) 0.6342(3) 0.25177(12) 0.0254(12) Uani 1 1 d . . . . .
C12 C 0.7018(3) 0.7026(3) 0.19364(12) 0.0227(12) Uani 1 1 d . . . . .
C13 C 0.5992(3) 0.8307(3) 0.22704(11) 0.0217(12) Uani 1 1 d . . . . .
C14 C 0.4302(3) 0.2969(3) 0.53238(11) 0.0191(11) Uani 1 1 d . . . . .
C15 C 0.4309(3) 0.1991(3) 0.47679(11) 0.0211(11) Uani 1 1 d . . . . .
C16 C 0.3602(3) 0.3682(4) 0.47518(12) 0.0260(12) Uani 1 1 d . . . . .
C17 C 0.2388(3) 0.2095(3) 0.43162(11) 0.0241(12) Uani 1 1 d . . . . .
C18 C 0.1517(3) 0.3404(4) 0.46223(11) 0.0241(12) Uani 1 1 d . . . . .
C19 C 0.0582(4) 0.1831(3) 0.45816(11) 0.0224(12) Uani 1 1 d . . . . .
C20 C 0.3522(3) 0.0544(3) 0.51917(11) 0.0235(12) Uani 1 1 d . . . . .
C21 C 0.3056(3) 0.1479(3) 0.57099(12) 0.0220(12) Uani 1 1 d . . . . .
C22 C 0.1764(3) 0.0433(3) 0.54321(11) 0.0224(11) Uani 1 1 d . . . . .
C23 C 0.1375(3) 0.2535(3) 0.57880(12) 0.0260(12) Uani 1 1 d . . . . .
C24 C 0.0170(3) 0.1827(3) 0.53251(11) 0.0251(12) Uani 1 1 d . . . . .
C25 C 0.0649(3) 0.3599(4) 0.52900(11) 0.0245(12) Uani 1 1 d . . . . .
C26 C 0.1921(3) 0.0830(4) 0.47484(11) 0.0220(12) Uani 1 1 d . . . . .
O1_1 O 0.7639(6) 0.2992(6) 0.18744(17) 0.0177(12) Uani 0.828(5) 1 d D U P A 1
C1_1 C 0.7175(4) 0.3142(4) 0.21270(14) 0.0179(10) Uani 0.828(5) 1 d D U P A 1
C2_1 C 0.6722(4) 0.4053(4) 0.21028(13) 0.0250(11) Uani 0.828(5) 1 d D U P A 1
F1_1 F 0.6027(3) 0.4041(3) 0.18879(12) 0.0314(12) Uani 0.828(5) 1 d D U P A 1
F2_1 F 0.6464(3) 0.4329(3) 0.23847(10) 0.0351(12) Uani 0.828(5) 1 d D U P A 1
F3_1 F 0.7237(5) 0.4673(5) 0.20011(17) 0.0320(15) Uani 0.828(5) 1 d D U P A 1
C3_1 C 0.7789(4) 0.3110(4) 0.24412(12) 0.0248(11) Uani 0.828(5) 1 d D U P A 1
F4_1 F 0.8334(3) 0.2435(5) 0.2441(2) 0.0345(14) Uani 0.828(5) 1 d D U P A 1
F5_1 F 0.8261(3) 0.3838(4) 0.24770(16) 0.0360(14) Uani 0.828(5) 1 d D U P A 1
F6_1 F 0.7366(3) 0.3008(3) 0.27055(9) 0.0370(12) Uani 0.828(5) 1 d D U P A 1
C4_1 C 0.6477(4) 0.2412(4) 0.21341(13) 0.0258(11) Uani 0.828(5) 1 d D U P A 1
F7_1 F 0.6818(3) 0.1659(3) 0.22595(15) 0.0340(12) Uani 0.828(5) 1 d D U P A 1
F8_1 F 0.5856(4) 0.2633(4) 0.23197(16) 0.0372(15) Uani 0.828(5) 1 d D U P A 1
F9_1 F 0.6113(6) 0.2235(5) 0.1838(2) 0.0319(14) Uani 0.828(5) 1 d D U P A 1
O1_2 O 0.765(3) 0.301(3) 0.1870(8) 0.019(4) Uani 0.172(5) 1 d D U P A 2
C1_2 C 0.7209(12) 0.3124(11) 0.2133(5) 0.021(2) Uani 0.172(5) 1 d D U P A 2
C2_2 C 0.7504(12) 0.2404(12) 0.2387(4) 0.027(3) Uani 0.172(5) 1 d D U P A 2
F1_2 F 0.8350(13) 0.230(2) 0.2412(10) 0.031(4) Uani 0.172(5) 1 d D U P A 2
F2_2 F 0.7252(16) 0.2590(14) 0.2677(4) 0.033(4) Uani 0.172(5) 1 d D U P A 2
F3_2 F 0.7145(14) 0.1627(12) 0.2299(6) 0.027(4) Uani 0.172(5) 1 d D U P A 2
C3_2 C 0.6233(11) 0.3018(13) 0.2033(4) 0.023(3) Uani 0.172(5) 1 d D U P A 2
F4_2 F 0.5911(15) 0.3719(13) 0.1866(6) 0.026(4) Uani 0.172(5) 1 d D U P A 2
F5_2 F 0.608(3) 0.231(2) 0.1842(9) 0.025(4) Uani 0.172(5) 1 d D U P A 2
F6_2 F 0.5770(19) 0.2908(19) 0.2285(7) 0.027(4) Uani 0.172(5) 1 d D U P A 2
C4_2 C 0.7400(12) 0.4046(11) 0.2282(4) 0.027(3) Uani 0.172(5) 1 d D U P A 2
F7_2 F 0.739(2) 0.466(2) 0.2051(7) 0.026(4) Uani 0.172(5) 1 d D U P A 2
F8_2 F 0.6844(13) 0.4286(16) 0.2491(5) 0.031(4) Uani 0.172(5) 1 d D U P A 2
F9_2 F 0.8187(14) 0.4077(18) 0.2442(8) 0.034(4) Uani 0.172(5) 1 d D U P A 2
O1_3 O 0.8480(2) 0.4227(3) 0.14772(9) 0.0159(7) Uani 0.956(3) 1 d D U P A 1
C1_3 C 0.9277(3) 0.4576(3) 0.15266(11) 0.0184(9) Uani 0.956(3) 1 d D U P A 1
C2_3 C 0.9923(3) 0.3957(3) 0.17237(12) 0.0247(10) Uani 0.956(3) 1 d D U P A 1
F1_3 F 1.02376(19) 0.3335(2) 0.15296(8) 0.0350(8) Uani 0.956(3) 1 d D U P A 1
F2_3 F 1.06091(19) 0.4384(2) 0.18699(7) 0.0282(8) Uani 0.956(3) 1 d D U P A 1
F3_3 F 0.95590(19) 0.3519(2) 0.19462(7) 0.0331(8) Uani 0.956(3) 1 d D U P A 1
C3_3 C 0.9219(3) 0.5445(3) 0.17157(12) 0.0294(11) Uani 0.956(3) 1 d D U P A 1
F4_3 F 0.8542(2) 0.5923(2) 0.16114(9) 0.0412(9) Uani 0.956(3) 1 d D U P A 1
F5_3 F 0.9127(2) 0.5252(2) 0.20336(7) 0.0408(9) Uani 0.956(3) 1 d D U P A 1
F6_3 F 0.9914(2) 0.5959(2) 0.17128(8) 0.0368(9) Uani 0.956(3) 1 d D U P A 1
C4_3 C 0.9610(3) 0.4771(4) 0.11916(11) 0.0266(10) Uani 0.956(3) 1 d D U P A 1
F7_3 F 0.9182(2) 0.5485(2) 0.10506(7) 0.0394(9) Uani 0.956(3) 1 d D U P A 1
F8_3 F 1.04408(18) 0.4983(2) 0.12169(7) 0.0328(8) Uani 0.956(3) 1 d D U P A 1
F9_3 F 0.9468(2) 0.4116(2) 0.09890(7) 0.0418(9) Uani 0.956(3) 1 d D U P A 1
O1_4 O 0.841(3) 0.420(4) 0.1460(15) 0.022(5) Uani 0.044(3) 1 d D U P A 2
C1_4 C 0.917(2) 0.461(2) 0.1512(7) 0.024(3) Uani 0.044(3) 1 d D U P A 2
C2_4 C 0.935(2) 0.519(3) 0.1219(7) 0.030(3) Uani 0.044(3) 1 d D U P A 2
F1_4 F 0.889(3) 0.593(3) 0.1234(12) 0.029(5) Uani 0.044(3) 1 d D U P A 2
F2_4 F 1.019(2) 0.539(4) 0.1229(13) 0.033(4) Uani 0.044(3) 1 d D U P A 2
F3_4 F 0.915(4) 0.476(4) 0.0940(8) 0.031(4) Uani 0.044(3) 1 d D U P A 2
C3_4 C 0.992(2) 0.394(2) 0.1579(9) 0.028(3) Uani 0.044(3) 1 d D U P A 2
F4_4 F 0.972(3) 0.332(3) 0.1787(13) 0.031(4) Uani 0.044(3) 1 d D U P A 2
F5_4 F 1.012(3) 0.360(3) 0.1297(11) 0.030(4) Uani 0.044(3) 1 d D U P A 2
F6_4 F 1.061(3) 0.434(4) 0.1732(13) 0.029(5) Uani 0.044(3) 1 d D U P A 2
C4_4 C 0.920(3) 0.522(2) 0.1816(8) 0.030(3) Uani 0.044(3) 1 d D U P A 2
F7_4 F 0.935(4) 0.470(3) 0.2077(8) 0.028(4) Uani 0.044(3) 1 d D U P A 2
F8_4 F 0.984(4) 0.580(4) 0.1811(14) 0.033(5) Uani 0.044(3) 1 d D U P A 2
F9_4 F 0.847(3) 0.567(3) 0.1814(14) 0.034(4) Uani 0.044(3) 1 d D U P A 2
O1_5 O 0.68858(18) 0.3493(2) 0.12625(7) 0.0152(7) Uani 1 1 d D U . . .
C1_5 C 0.6464(3) 0.3919(3) 0.10067(10) 0.0155(10) Uani 1 1 d D U . . .
C2_5 C 0.6619(3) 0.4928(3) 0.10296(11) 0.0216(11) Uani 1 1 d D U . . .
F1_5 F 0.73866(16) 0.51462(17) 0.09310(6) 0.0252(7) Uani 1 1 d D U . . .
F2_5 F 0.60253(17) 0.53916(18) 0.08462(6) 0.0290(7) Uani 1 1 d D U . . .
F3_5 F 0.66226(17) 0.52025(17) 0.13354(6) 0.0263(7) Uani 1 1 d D U . . .
C3_5 C 0.5494(3) 0.3723(3) 0.10083(10) 0.0199(10) Uani 1 1 d D U . . .
F4_5 F 0.53566(16) 0.28831(17) 0.10754(6) 0.0234(6) Uani 1 1 d D U . . .
F5_5 F 0.51611(16) 0.42067(18) 0.12361(6) 0.0258(7) Uani 1 1 d D U . . .
F6_5 F 0.50424(17) 0.39165(19) 0.07231(6) 0.0274(7) Uani 1 1 d D U . . .
C4_5 C 0.6769(3) 0.3575(3) 0.06824(10) 0.0191(10) Uani 1 1 d D U . . .
F7_5 F 0.64336(17) 0.27909(17) 0.06044(6) 0.0249(7) Uani 1 1 d D U . . .
F8_5 F 0.65418(18) 0.41272(19) 0.04324(6) 0.0279(7) Uani 1 1 d D U . . .
F9_5 F 0.76178(16) 0.34989(17) 0.07074(6) 0.0225(6) Uani 1 1 d D U . . .
O1_6 O 0.84445(19) 0.24508(19) 0.13332(7) 0.0174(7) Uani 1 1 d D U . . .
C1_6 C 0.8497(3) 0.1571(3) 0.12827(10) 0.0187(10) Uani 1 1 d D U . . .
C2_6 C 0.8883(3) 0.1107(3) 0.15995(10) 0.0203(10) Uani 1 1 d D U . . .
F1_6 F 0.82889(17) 0.10385(18) 0.18105(6) 0.0261(7) Uani 1 1 d D U . . .
F2_6 F 0.91532(18) 0.02866(18) 0.15475(7) 0.0304(7) Uani 1 1 d D U . . .
F3_6 F 0.95352(18) 0.15542(19) 0.17464(7) 0.0301(7) Uani 1 1 d D U . . .
C3_6 C 0.9108(3) 0.1424(3) 0.10122(11) 0.0232(11) Uani 1 1 d D U . . .
F4_6 F 0.89604(18) 0.20167(18) 0.07766(6) 0.0317(8) Uani 1 1 d D U . . .
F5_6 F 0.99340(18) 0.1516(2) 0.11310(7) 0.0365(8) Uani 1 1 d D U . . .
F6_6 F 0.90239(19) 0.06286(18) 0.08771(7) 0.0329(8) Uani 1 1 d D U . . .
C4_6 C 0.7604(3) 0.1169(3) 0.11687(10) 0.0214(11) Uani 1 1 d D U . . .
F7_6 F 0.73683(19) 0.13609(19) 0.08583(6) 0.0328(7) Uani 1 1 d D U . . .
F8_6 F 0.75921(18) 0.02876(17) 0.11952(7) 0.0296(7) Uani 1 1 d D U . . .
F9_6 F 0.70108(16) 0.14900(18) 0.13437(6) 0.0262(7) Uani 1 1 d D U . . .
O1_8 O 0.79924(18) 0.3577(2) 0.37567(7) 0.0181(7) Uani 1 1 d D U . . .
C1_8 C 0.8844(3) 0.3480(3) 0.37315(10) 0.0183(10) Uani 1 1 d D U . . .
C2_8 C 0.9393(3) 0.3901(3) 0.40228(11) 0.0243(11) Uani 1 1 d D U . . .
F1_8 F 0.94176(18) 0.3389(2) 0.42865(6) 0.0321(7) Uani 1 1 d D U . . .
F2_8 F 1.02068(17) 0.40329(19) 0.39604(7) 0.0309(7) Uani 1 1 d D U . . .
F3_8 F 0.90749(19) 0.46745(19) 0.41004(7) 0.0347(8) Uani 1 1 d D U . . .
C3_8 C 0.9036(3) 0.3961(3) 0.34126(11) 0.0269(12) Uani 1 1 d D U . . .
F4_8 F 0.84423(19) 0.3778(2) 0.31735(6) 0.0427(9) Uani 1 1 d D U . . .
F5_8 F 0.90582(18) 0.4830(2) 0.34538(7) 0.0363(8) Uani 1 1 d D U . . .
F6_8 F 0.97995(17) 0.3713(2) 0.33168(7) 0.0377(8) Uani 1 1 d D U . . .
C4_8 C 0.9093(3) 0.2494(3) 0.37087(12) 0.0291(12) Uani 1 1 d D U . . .
F7_8 F 0.88513(19) 0.2170(2) 0.34139(8) 0.0427(9) Uani 1 1 d D U . . .
F8_8 F 0.99390(17) 0.2357(2) 0.37736(8) 0.0390(8) Uani 1 1 d D U . . .
F9_8 F 0.87025(19) 0.20197(19) 0.39223(8) 0.0388(8) Uani 1 1 d D U . . .
O1_9 O 0.7458(2) 0.3531(2) 0.43756(7) 0.0221(8) Uani 1 1 d D U . . .
C1_9 C 0.7312(3) 0.3337(3) 0.46858(10) 0.0244(11) Uani 1 1 d D U . . .
C2_9 C 0.7462(3) 0.2342(4) 0.47554(12) 0.0357(13) Uani 1 1 d D U . . .
F1_9 F 0.6780(2) 0.1862(2) 0.46429(7) 0.0413(8) Uani 1 1 d D U . . .
F2_9 F 0.7624(2) 0.2170(2) 0.50725(7) 0.0548(10) Uani 1 1 d D U . . .
F3_9 F 0.8124(2) 0.2044(2) 0.46103(8) 0.0552(11) Uani 1 1 d D U . . .
C3_9 C 0.7952(4) 0.3879(4) 0.49142(12) 0.0515(17) Uani 1 1 d D U . . .
F4_9 F 0.7999(2) 0.4711(3) 0.48097(7) 0.0650(12) Uani 1 1 d D U . . .
F5_9 F 0.8738(2) 0.3541(3) 0.49255(8) 0.0748(13) Uani 1 1 d D U . . .
F6_9 F 0.7730(2) 0.3918(3) 0.52184(7) 0.0662(12) Uani 1 1 d D U . . .
C4_9 C 0.6379(3) 0.3588(3) 0.47490(11) 0.0291(12) Uani 1 1 d D U . . .
F7_9 F 0.6290(2) 0.4457(2) 0.47775(7) 0.0447(9) Uani 1 1 d D U . . .
F8_9 F 0.61462(19) 0.3216(2) 0.50203(6) 0.0414(9) Uani 1 1 d D U . . .
F9_9 F 0.58200(17) 0.3322(2) 0.45026(7) 0.0307(7) Uani 1 1 d D U . . .
O1_10 O 0.66970(19) 0.2346(2) 0.39145(7) 0.0177(7) Uani 1 1 d D U . . .
C1_10 C 0.6239(3) 0.1789(3) 0.37104(10) 0.0170(10) Uani 1 1 d D U . . .
C2_10 C 0.6422(3) 0.0837(3) 0.38351(12) 0.0275(12) Uani 1 1 d D U . . .
F1_10 F 0.59897(19) 0.06481(19) 0.40875(7) 0.0356(8) Uani 1 1 d D U . . .
F2_10 F 0.61982(18) 0.02319(19) 0.36026(7) 0.0340(7) Uani 1 1 d D U . . .
F3_10 F 0.72508(18) 0.07249(19) 0.39297(7) 0.0371(8) Uani 1 1 d D U . . .
C3_10 C 0.6497(3) 0.1875(3) 0.33576(11) 0.0272(12) Uani 1 1 d D U . . .
F4_10 F 0.65998(19) 0.27226(19) 0.32842(6) 0.0335(8) Uani 1 1 d D U . . .
F5_10 F 0.72366(19) 0.1464(2) 0.33269(7) 0.0406(8) Uani 1 1 d D U . . .
F6_10 F 0.59101(19) 0.15418(19) 0.31322(6) 0.0348(8) Uani 1 1 d D U . . .
C4_10 C 0.5261(3) 0.1976(3) 0.37015(11) 0.0246(11) Uani 1 1 d D U . . .
F7_10 F 0.50311(18) 0.26842(18) 0.35218(7) 0.0300(7) Uani 1 1 d D U . . .
F8_10 F 0.47857(18) 0.13010(19) 0.35803(7) 0.0340(7) Uani 1 1 d D U . . .
F9_10 F 0.50433(18) 0.2139(2) 0.39997(6) 0.0346(8) Uani 1 1 d D U . . .
O1_11 O 0.6317(14) 0.4104(10) 0.3833(5) 0.021(4) Uani 0.58(3) 1 d D U P B 1
C1_11 C 0.6090(8) 0.4944(8) 0.3750(3) 0.025(2) Uani 0.58(3) 1 d D U P B 1
C2_11 C 0.6687(8) 0.5628(8) 0.3937(3) 0.028(3) Uani 0.58(3) 1 d D U P B 1
F1_11 F 0.7466(8) 0.5621(12) 0.3834(4) 0.034(3) Uani 0.58(3) 1 d D U P B 1
F2_11 F 0.6391(7) 0.6464(6) 0.3908(3) 0.034(2) Uani 0.58(3) 1 d D U P B 1
F3_11 F 0.6803(11) 0.5463(10) 0.4254(3) 0.038(3) Uani 0.58(3) 1 d D U P B 1
C3_11 C 0.5148(8) 0.5090(9) 0.3830(4) 0.035(3) Uani 0.58(3) 1 d D U P B 1
F4_11 F 0.4656(10) 0.4412(9) 0.3726(5) 0.043(3) Uani 0.58(3) 1 d D U P B 1
F5_11 F 0.5134(12) 0.5147(13) 0.4151(3) 0.048(4) Uani 0.58(3) 1 d D U P B 1
F6_11 F 0.4810(10) 0.5828(8) 0.3699(5) 0.063(4) Uani 0.58(3) 1 d D U P B 1
C4_11 C 0.6143(8) 0.5060(7) 0.3380(3) 0.034(3) Uani 0.58(3) 1 d D U P B 1
F7_11 F 0.5496(9) 0.4662(9) 0.3201(4) 0.047(3) Uani 0.58(3) 1 d D U P B 1
F8_11 F 0.6138(11) 0.5906(5) 0.3287(2) 0.047(3) Uani 0.58(3) 1 d D U P B 1
F9_11 F 0.6867(6) 0.4710(10) 0.3295(2) 0.043(3) Uani 0.58(3) 1 d D U P B 1
O1_12 O 0.6315(18) 0.4164(12) 0.3849(7) 0.016(5) Uani 0.42(3) 1 d D U P B 2
C1_12 C 0.6077(10) 0.4994(10) 0.3760(3) 0.020(3) Uani 0.42(3) 1 d D U P B 2
C2_12 C 0.6705(10) 0.5677(10) 0.3933(4) 0.023(3) Uani 0.42(3) 1 d D U P B 2
F1_12 F 0.6591(13) 0.5716(14) 0.4248(3) 0.034(4) Uani 0.42(3) 1 d D U P B 2
F2_12 F 0.6612(11) 0.6489(7) 0.3805(4) 0.029(3) Uani 0.42(3) 1 d D U P B 2
F3_12 F 0.7521(11) 0.5447(15) 0.3922(6) 0.034(4) Uani 0.42(3) 1 d D U P B 2
C3_12 C 0.6072(10) 0.5110(10) 0.3387(4) 0.033(3) Uani 0.42(3) 1 d D U P B 2
F4_12 F 0.5706(15) 0.4408(10) 0.3232(5) 0.048(5) Uani 0.42(3) 1 d D U P B 2
F5_12 F 0.6867(8) 0.5174(15) 0.3298(3) 0.048(4) Uani 0.42(3) 1 d D U P B 2
F6_12 F 0.5631(16) 0.5832(8) 0.3279(3) 0.048(4) Uani 0.42(3) 1 d D U P B 2
C4_12 C 0.5152(10) 0.5146(12) 0.3856(4) 0.025(3) Uani 0.42(3) 1 d D U P B 2
F7_12 F 0.4588(13) 0.4660(12) 0.3670(6) 0.035(4) Uani 0.42(3) 1 d D U P B 2
F8_12 F 0.4925(13) 0.5985(10) 0.3824(5) 0.043(4) Uani 0.42(3) 1 d D U P B 2
F9_12 F 0.5085(17) 0.4899(17) 0.4162(4) 0.042(5) Uani 0.42(3) 1 d D U P B 2


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
Ru2 C11 1.907(6) . ?
Ru2 C10 1.951(5) . ?
Ru2 C12 1.972(5) . ?
Ru2 N2 2.075(4) . ?
Ru2 C13 2.342(6) . ?
Ru2 Ru1 2.7702(18) . ?
Ru2 Ru3 2.771(2) . ?
Ru2 Ru4 2.787(2) . ?
Ru3 C9 1.906(6) . ?
Ru3 C7 1.915(5) . ?
Ru3 N2 1.931(4) . ?
Ru3 C8 1.954(5) . ?
Ru3 Ru4 2.801(2) . ?
Ru4 C6 1.963(5) . ?
Ru4 C4 1.966(5) . ?
Ru4 C5 1.968(6) . ?
Ru4 C13 2.049(6) . ?
Ru4 N2 2.107(4) . ?
Ru4 Ru1 2.8161(19) . ?
Ru5 C14 1.906(6) . ?
Ru5 C16 1.912(5) . ?
Ru5 N1 1.933(4) . ?
Ru5 C15 1.949(5) . ?
Ru5 Ru6 2.7740(16) . ?
Ru5 Ru8 2.815(2) . ?
Ru6 C21 1.889(6) . ?
Ru6 C22 1.960(5) . ?
Ru6 C20 1.968(5) . ?
Ru6 N1 2.065(4) . ?
Ru6 C26 2.425(5) . ?
Ru6 Ru7 2.7490(18) . ?
Ru6 Ru8 2.823(2) . ?
Ru7 C23 1.906(5) . ?
Ru7 C25 1.925(6) . ?
Ru7 C24 1.929(6) . ?
Ru7 N1 1.950(4) . ?
Ru7 Ru8 2.804(2) . ?
Ru8 C19 1.966(6) . ?
Ru8 C17 1.976(5) . ?
Ru8 C18 1.977(6) . ?
Ru8 C26 2.013(6) . ?
Ru8 N1 2.142(4) . ?
Al1 O1_11 1.703(16) . ?
Al1 O1_8 1.721(3) . ?
Al1 O1_10 1.724(4) . ?
Al1 O1_9 1.725(4) . ?
Al1 O1_12 1.75(2) . ?
Al2 O1_4 1.64(4) . ?
Al2 O1_2 1.70(3) . ?
Al2 O1_5 1.720(4) . ?
Al2 O1_6 1.726(3) . ?
Al2 O1_3 1.731(4) . ?
Al2 O1_1 1.732(6) . ?
Ru1 C3 1.906(6) . ?
Ru1 C2 1.919(6) . ?
Ru1 N2 1.933(4) . ?
Ru1 C1 1.950(5) . ?
O1 C1 1.133(6) . ?
O2 C2 1.136(6) . ?
O3 C3 1.131(6) . ?
O4 C4 1.126(5) . ?
O5 C5 1.116(6) . ?
O6 C6 1.128(5) . ?
O7 C7 1.130(5) . ?
O8 C8 1.129(5) . ?
O9 C9 1.131(6) . ?
O10 C10 1.134(5) . ?
O11 C11 1.119(6) . ?
O12 C12 1.125(5) . ?
O13 C13 1.127(6) . ?
O14 C14 1.128(5) . ?
O15 C15 1.137(5) . ?
O16 C16 1.134(6) . ?
O17 C17 1.128(5) . ?
O18 C18 1.112(6) . ?
O19 C19 1.129(6) . ?
O20 C20 1.135(5) . ?
O21 C21 1.129(6) . ?
O22 C22 1.129(5) . ?
O23 C23 1.124(6) . ?
O24 C24 1.151(6) . ?
O25 C25 1.135(6) . ?
O26 C26 1.138(6) . ?
O1_1 C1_1 1.351(5) . ?
C1_1 C3_1 1.535(7) . ?
C1_1 C2_1 1.551(7) . ?
C1_1 C4_1 1.556(7) . ?
C2_1 F3_1 1.332(7) . ?
C2_1 F1_1 1.333(7) . ?
C2_1 F2_1 1.339(5) . ?
C3_1 F5_1 1.328(7) . ?
C3_1 F4_1 1.331(8) . ?
C3_1 F6_1 1.343(5) . ?
C4_1 F9_1 1.323(8) . ?
C4_1 F8_1 1.340(6) . ?
C4_1 F7_1 1.342(7) . ?
O1_2 C1_2 1.355(14) . ?
C1_2 C4_2 1.545(12) . ?
C1_2 C3_2 1.547(12) . ?
C1_2 C2_2 1.551(12) . ?
C2_2 F1_2 1.325(13) . ?
C2_2 F2_2 1.330(13) . ?
C2_2 F3_2 1.338(13) . ?
C3_2 F5_2 1.337(13) . ?
C3_2 F6_2 1.337(13) . ?
C3_2 F4_2 1.339(13) . ?
C4_2 F9_2 1.336(13) . ?
C4_2 F7_2 1.336(13) . ?
C4_2 F8_2 1.337(13) . ?
O1_3 C1_3 1.350(5) . ?
C1_3 C3_3 1.539(6) . ?
C1_3 C2_3 1.549(6) . ?
C1_3 C4_3 1.557(5) . ?
C2_3 F3_3 1.311(5) . ?
C2_3 F2_3 1.343(5) . ?
C2_3 F1_3 1.362(5) . ?
C3_3 F4_3 1.318(6) . ?
C3_3 F6_3 1.338(5) . ?
C3_3 F5_3 1.369(5) . ?
C4_3 F9_3 1.303(5) . ?
C4_3 F8_3 1.333(5) . ?
C4_3 F7_3 1.371(6) . ?
O1_4 C1_4 1.342(14) . ?
C1_4 C2_4 1.552(13) . ?
C1_4 C3_4 1.552(13) . ?
C1_4 C4_4 1.558(13) . ?
C2_4 F3_4 1.333(14) . ?
C2_4 F1_4 1.340(14) . ?
C2_4 F2_4 1.341(14) . ?
C3_4 F4_4 1.333(14) . ?
C3_4 F5_4 1.336(14) . ?
C3_4 F6_4 1.342(14) . ?
C4_4 F9_4 1.331(14) . ?
C4_4 F7_4 1.336(14) . ?
C4_4 F8_4 1.339(14) . ?
O1_5 C1_5 1.353(5) . ?
C1_5 C3_5 1.547(6) . ?
C1_5 C2_5 1.550(6) . ?
C1_5 C4_5 1.558(5) . ?
C2_5 F3_5 1.331(5) . ?
C2_5 F2_5 1.337(5) . ?
C2_5 F1_5 1.347(5) . ?
C3_5 F4_5 1.325(5) . ?
C3_5 F5_5 1.340(5) . ?
C3_5 F6_5 1.344(5) . ?
C4_5 F7_5 1.326(5) . ?
C4_5 F9_5 1.327(5) . ?
C4_5 F8_5 1.349(5) . ?
O1_6 C1_6 1.353(5) . ?
C1_6 C4_6 1.552(6) . ?
C1_6 C2_6 1.554(6) . ?
C1_6 C3_6 1.559(5) . ?
C2_6 F3_6 1.320(5) . ?
C2_6 F2_6 1.338(5) . ?
C2_6 F1_6 1.342(4) . ?
C3_6 F4_6 1.328(5) . ?
C3_6 F6_6 1.330(5) . ?
C3_6 F5_6 1.342(5) . ?
C4_6 F9_6 1.326(5) . ?
C4_6 F7_6 1.331(5) . ?
C4_6 F8_6 1.341(5) . ?
O1_8 C1_8 1.354(5) . ?
C1_8 C2_8 1.544(6) . ?
C1_8 C4_8 1.550(6) . ?
C1_8 C3_8 1.563(6) . ?
C2_8 F3_8 1.326(5) . ?
C2_8 F1_8 1.336(5) . ?
C2_8 F2_8 1.339(5) . ?
C3_8 F4_8 1.315(5) . ?
C3_8 F5_8 1.328(6) . ?
C3_8 F6_8 1.349(5) . ?
C4_8 F7_8 1.333(5) . ?
C4_8 F9_8 1.334(5) . ?
C4_8 F8_8 1.339(5) . ?
O1_9 C1_9 1.358(5) . ?
C1_9 C3_9 1.542(7) . ?
C1_9 C2_9 1.548(6) . ?
C1_9 C4_9 1.556(6) . ?
C2_9 F3_9 1.328(5) . ?
C2_9 F1_9 1.335(6) . ?
C2_9 F2_9 1.335(5) . ?
C3_9 F5_9 1.328(7) . ?
C3_9 F4_9 1.337(7) . ?
C3_9 F6_9 1.340(5) . ?
C4_9 F7_9 1.330(5) . ?
C4_9 F9_9 1.335(5) . ?
C4_9 F8_9 1.339(5) . ?
O1_10 C1_10 1.348(5) . ?
C1_10 C2_10 1.548(6) . ?
C1_10 C4_10 1.552(6) . ?
C1_10 C3_10 1.559(5) . ?
C2_10 F3_10 1.326(5) . ?
C2_10 F1_10 1.332(5) . ?
C2_10 F2_10 1.349(5) . ?
C3_10 F5_10 1.331(5) . ?
C3_10 F4_10 1.333(5) . ?
C3_10 F6_10 1.339(5) . ?
C4_10 F8_10 1.333(5) . ?
C4_10 F7_10 1.333(5) . ?
C4_10 F9_10 1.336(5) . ?
O1_11 C1_11 1.357(10) . ?
C1_11 C2_11 1.549(10) . ?
C1_11 C4_11 1.550(10) . ?
C1_11 C3_11 1.557(10) . ?
C2_11 F3_11 1.330(10) . ?
C2_11 F1_11 1.332(10) . ?
C2_11 F2_11 1.350(10) . ?
C3_11 F6_11 1.327(10) . ?
C3_11 F4_11 1.329(10) . ?
C3_11 F5_11 1.333(11) . ?
C4_11 F9_11 1.332(10) . ?
C4_11 F7_11 1.336(10) . ?
C4_11 F8_11 1.338(10) . ?
O1_12 C1_12 1.352(11) . ?
C1_12 C2_12 1.551(11) . ?
C1_12 C3_12 1.552(11) . ?
C1_12 C4_12 1.557(11) . ?
C2_12 F3_12 1.329(12) . ?
C2_12 F1_12 1.335(11) . ?
C2_12 F2_12 1.341(12) . ?
C3_12 F5_12 1.335(12) . ?
C3_12 F4_12 1.340(12) . ?
C3_12 F6_12 1.343(12) . ?
C4_12 F8_12 1.323(12) . ?
C4_12 F7_12 1.332(12) . ?
C4_12 F9_12 1.336(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 Ru2 C10 89.7(2) . . ?
C11 Ru2 C12 93.4(2) . . ?
C10 Ru2 C12 99.8(2) . . ?
C11 Ru2 N2 94.2(2) . . ?
C10 Ru2 N2 132.66(17) . . ?
C12 Ru2 N2 126.94(17) . . ?
C11 Ru2 C13 169.7(2) . . ?
C10 Ru2 C13 80.3(2) . . ?
C12 Ru2 C13 85.82(18) . . ?
N2 Ru2 C13 94.52(18) . . ?
C11 Ru2 Ru1 94.13(16) . . ?
C10 Ru2 Ru1 175.16(14) . . ?
C12 Ru2 Ru1 82.91(14) . . ?
N2 Ru2 Ru1 44.19(10) . . ?
C13 Ru2 Ru1 95.97(14) . . ?
C11 Ru2 Ru3 94.22(15) . . ?
C10 Ru2 Ru3 88.55(14) . . ?
C12 Ru2 Ru3 168.72(14) . . ?
N2 Ru2 Ru3 44.12(9) . . ?
C13 Ru2 Ru3 88.14(12) . . ?
Ru1 Ru2 Ru3 88.26(4) . . ?
C11 Ru2 Ru4 142.86(16) . . ?
C10 Ru2 Ru4 114.31(14) . . ?
C12 Ru2 Ru4 108.74(14) . . ?
N2 Ru2 Ru4 48.71(11) . . ?
C13 Ru2 Ru4 46.08(13) . . ?
Ru1 Ru2 Ru4 60.89(4) . . ?
Ru3 Ru2 Ru4 60.53(2) . . ?
C9 Ru3 C7 92.4(2) . . ?
C9 Ru3 N2 103.00(17) . . ?
C7 Ru3 N2 110.59(18) . . ?
C9 Ru3 C8 94.69(19) . . ?
C7 Ru3 C8 89.88(19) . . ?
N2 Ru3 C8 152.00(18) . . ?
C9 Ru3 Ru2 96.69(14) . . ?
C7 Ru3 Ru2 158.57(13) . . ?
N2 Ru3 Ru2 48.41(12) . . ?
C8 Ru3 Ru2 108.59(15) . . ?
C9 Ru3 Ru4 150.68(12) . . ?
C7 Ru3 Ru4 104.35(16) . . ?
N2 Ru3 Ru4 48.73(12) . . ?
C8 Ru3 Ru4 108.99(14) . . ?
Ru2 Ru3 Ru4 60.02(6) . . ?
C6 Ru4 C4 106.6(2) . . ?
C6 Ru4 C5 89.3(2) . . ?
C4 Ru4 C5 90.7(2) . . ?
C6 Ru4 C13 83.2(2) . . ?
C4 Ru4 C13 84.2(2) . . ?
C5 Ru4 C13 169.3(2) . . ?
C6 Ru4 N2 125.02(17) . . ?
C4 Ru4 N2 128.36(17) . . ?
C5 Ru4 N2 87.67(19) . . ?
C13 Ru4 N2 102.84(19) . . ?
C6 Ru4 Ru2 117.32(14) . . ?
C4 Ru4 Ru2 112.46(15) . . ?
C5 Ru4 Ru2 135.20(15) . . ?
C13 Ru4 Ru2 55.44(15) . . ?
N2 Ru4 Ru2 47.71(11) . . ?
C6 Ru4 Ru3 81.90(15) . . ?
C4 Ru4 Ru3 170.84(14) . . ?
C5 Ru4 Ru3 92.92(15) . . ?
C13 Ru4 Ru3 93.50(15) . . ?
N2 Ru4 Ru3 43.53(9) . . ?
Ru2 Ru4 Ru3 59.45(4) . . ?
C6 Ru4 Ru1 167.86(14) . . ?
C4 Ru4 Ru1 85.05(14) . . ?
C5 Ru4 Ru1 86.95(14) . . ?
C13 Ru4 Ru1 101.92(14) . . ?
N2 Ru4 Ru1 43.32(10) . . ?
Ru2 Ru4 Ru1 59.26(2) . . ?
Ru3 Ru4 Ru1 86.76(5) . . ?
C14 Ru5 C16 91.1(2) . . ?
C14 Ru5 N1 106.77(17) . . ?
C16 Ru5 N1 111.02(18) . . ?
C14 Ru5 C15 90.4(2) . . ?
C16 Ru5 C15 92.5(2) . . ?
N1 Ru5 C15 150.06(18) . . ?
C14 Ru5 Ru6 103.20(14) . . ?
C16 Ru5 Ru6 157.20(15) . . ?
N1 Ru5 Ru6 48.07(11) . . ?
C15 Ru5 Ru6 104.87(15) . . ?
C14 Ru5 Ru8 156.11(12) . . ?
C16 Ru5 Ru8 99.74(16) . . ?
N1 Ru5 Ru8 49.46(12) . . ?
C15 Ru5 Ru8 110.12(16) . . ?
Ru6 Ru5 Ru8 60.68(4) . . ?
C21 Ru6 C22 90.2(2) . . ?
C21 Ru6 C20 90.1(2) . . ?
C22 Ru6 C20 100.6(2) . . ?
C21 Ru6 N1 96.11(18) . . ?
C22 Ru6 N1 129.80(17) . . ?
C20 Ru6 N1 128.98(17) . . ?
C21 Ru6 C26 170.55(19) . . ?
C22 Ru6 C26 82.99(19) . . ?
C20 Ru6 C26 84.78(19) . . ?
N1 Ru6 C26 93.29(16) . . ?
C21 Ru6 Ru7 95.11(14) . . ?
C22 Ru6 Ru7 84.81(15) . . ?
C20 Ru6 Ru7 172.49(13) . . ?
N1 Ru6 Ru7 45.08(10) . . ?
C26 Ru6 Ru7 90.82(12) . . ?
C21 Ru6 Ru5 97.65(15) . . ?
C22 Ru6 Ru5 170.43(14) . . ?
C20 Ru6 Ru5 84.86(15) . . ?
N1 Ru6 Ru5 44.12(10) . . ?
C26 Ru6 Ru5 89.78(13) . . ?
Ru7 Ru6 Ru5 89.05(6) . . ?
C21 Ru6 Ru8 145.06(15) . . ?
C22 Ru6 Ru8 110.10(15) . . ?
C20 Ru6 Ru8 112.52(14) . . ?
N1 Ru6 Ru8 49.00(10) . . ?
C26 Ru6 Ru8 44.30(13) . . ?
Ru7 Ru6 Ru8 60.40(4) . . ?
Ru5 Ru6 Ru8 60.37(5) . . ?
C23 Ru7 C25 92.5(2) . . ?
C23 Ru7 C24 92.2(2) . . ?
C25 Ru7 C24 93.0(2) . . ?
C23 Ru7 N1 107.55(18) . . ?
C25 Ru7 N1 108.03(18) . . ?
C24 Ru7 N1 150.04(18) . . ?
C23 Ru7 Ru6 94.90(14) . . ?
C25 Ru7 Ru6 156.59(14) . . ?
C24 Ru7 Ru6 108.86(17) . . ?
N1 Ru7 Ru6 48.57(12) . . ?
C23 Ru7 Ru8 153.93(14) . . ?
C25 Ru7 Ru8 106.05(14) . . ?
C24 Ru7 Ru8 104.74(14) . . ?
N1 Ru7 Ru8 49.66(11) . . ?
Ru6 Ru7 Ru8 61.11(3) . . ?
C19 Ru8 C17 106.5(2) . . ?
C19 Ru8 C18 90.2(2) . . ?
C17 Ru8 C18 89.49(19) . . ?
C19 Ru8 C26 82.3(2) . . ?
C17 Ru8 C26 87.94(18) . . ?
C18 Ru8 C26 171.1(2) . . ?
C19 Ru8 N1 129.16(16) . . ?
C17 Ru8 N1 123.95(19) . . ?
C18 Ru8 N1 84.51(18) . . ?
C26 Ru8 N1 103.98(18) . . ?
C19 Ru8 Ru7 85.25(13) . . ?
C17 Ru8 Ru7 167.28(15) . . ?
C18 Ru8 Ru7 85.46(13) . . ?
C26 Ru8 Ru7 98.74(12) . . ?
N1 Ru8 Ru7 43.96(10) . . ?
C19 Ru8 Ru5 172.33(13) . . ?
C17 Ru8 Ru5 81.20(17) . . ?
C18 Ru8 Ru5 90.16(16) . . ?
C26 Ru8 Ru5 97.86(15) . . ?
N1 Ru8 Ru5 43.30(9) . . ?
Ru7 Ru8 Ru5 87.15(5) . . ?
C19 Ru8 Ru6 115.68(14) . . ?
C17 Ru8 Ru6 118.18(16) . . ?
C18 Ru8 Ru6 131.07(14) . . ?
C26 Ru8 Ru6 57.29(14) . . ?
N1 Ru8 Ru6 46.71(11) . . ?
Ru7 Ru8 Ru6 58.49(6) . . ?
Ru5 Ru8 Ru6 58.95(3) . . ?
O1_11 Al1 O1_8 109.0(7) . . ?
O1_11 Al1 O1_10 106.3(7) . . ?
O1_8 Al1 O1_10 113.32(15) . . ?
O1_11 Al1 O1_9 112.8(8) . . ?
O1_8 Al1 O1_9 107.24(17) . . ?
O1_10 Al1 O1_9 108.27(16) . . ?
O1_8 Al1 O1_12 109.4(8) . . ?
O1_10 Al1 O1_12 108.9(9) . . ?
O1_9 Al1 O1_12 109.6(10) . . ?
O1_4 Al2 O1_2 115(3) . . ?
O1_4 Al2 O1_5 105(2) . . ?
O1_2 Al2 O1_5 107.7(14) . . ?
O1_4 Al2 O1_6 106(2) . . ?
O1_2 Al2 O1_6 108.8(14) . . ?
O1_5 Al2 O1_6 114.21(16) . . ?
O1_5 Al2 O1_3 107.95(18) . . ?
O1_6 Al2 O1_3 105.73(18) . . ?
O1_5 Al2 O1_1 107.6(3) . . ?
O1_6 Al2 O1_1 108.2(3) . . ?
O1_3 Al2 O1_1 113.3(4) . . ?
C3 Ru1 C2 90.5(2) . . ?
C3 Ru1 N2 104.74(19) . . ?
C2 Ru1 N2 109.50(17) . . ?
C3 Ru1 C1 92.9(2) . . ?
C2 Ru1 C1 92.55(19) . . ?
N2 Ru1 C1 151.29(18) . . ?
C3 Ru1 Ru2 100.60(16) . . ?
C2 Ru1 Ru2 157.12(12) . . ?
N2 Ru1 Ru2 48.43(11) . . ?
C1 Ru1 Ru2 106.67(14) . . ?
C3 Ru1 Ru4 152.78(15) . . ?
C2 Ru1 Ru4 102.27(15) . . ?
N2 Ru1 Ru4 48.41(11) . . ?
C1 Ru1 Ru4 110.23(15) . . ?
Ru2 Ru1 Ru4 59.85(6) . . ?
Ru5 N1 Ru7 171.8(2) . . ?
Ru5 N1 Ru6 87.81(15) . . ?
Ru7 N1 Ru6 86.36(14) . . ?
Ru5 N1 Ru8 87.24(14) . . ?
Ru7 N1 Ru8 86.37(15) . . ?
Ru6 N1 Ru8 84.29(14) . . ?
Ru3 N2 Ru1 173.8(2) . . ?
Ru3 N2 Ru2 87.47(15) . . ?
Ru1 N2 Ru2 87.38(15) . . ?
Ru3 N2 Ru4 87.73(14) . . ?
Ru1 N2 Ru4 88.26(15) . . ?
Ru2 N2 Ru4 83.58(16) . . ?
O1 C1 Ru1 176.3(4) . . ?
O2 C2 Ru1 178.3(5) . . ?
O3 C3 Ru1 177.1(5) . . ?
O4 C4 Ru4 177.2(5) . . ?
O5 C5 Ru4 179.1(5) . . ?
O6 C6 Ru4 176.8(4) . . ?
O7 C7 Ru3 178.9(5) . . ?
O8 C8 Ru3 176.6(4) . . ?
O9 C9 Ru3 174.8(4) . . ?
O10 C10 Ru2 176.9(4) . . ?
O11 C11 Ru2 176.8(5) . . ?
O12 C12 Ru2 178.8(4) . . ?
O13 C13 Ru4 151.4(4) . . ?
O13 C13 Ru2 130.0(4) . . ?
Ru4 C13 Ru2 78.5(2) . . ?
O14 C14 Ru5 177.7(5) . . ?
O15 C15 Ru5 175.9(4) . . ?
O16 C16 Ru5 178.8(5) . . ?
O17 C17 Ru8 174.8(5) . . ?
O18 C18 Ru8 178.8(5) . . ?
O19 C19 Ru8 176.0(4) . . ?
O20 C20 Ru6 177.4(4) . . ?
O21 C21 Ru6 178.4(4) . . ?
O22 C22 Ru6 179.8(5) . . ?
O23 C23 Ru7 175.4(4) . . ?
O24 C24 Ru7 174.9(4) . . ?
O25 C25 Ru7 178.1(5) . . ?
O26 C26 Ru8 156.3(4) . . ?
O26 C26 Ru6 125.1(4) . . ?
Ru8 C26 Ru6 78.42(18) . . ?
C1_1 O1_1 Al2 147.6(7) . . ?
O1_1 C1_1 C3_1 108.1(5) . . ?
O1_1 C1_1 C2_1 112.2(5) . . ?
C3_1 C1_1 C2_1 108.9(5) . . ?
O1_1 C1_1 C4_1 109.2(5) . . ?
C3_1 C1_1 C4_1 109.9(5) . . ?
C2_1 C1_1 C4_1 108.5(5) . . ?
F3_1 C2_1 F1_1 106.1(5) . . ?
F3_1 C2_1 F2_1 107.5(6) . . ?
F1_1 C2_1 F2_1 106.7(5) . . ?
F3_1 C2_1 C1_1 111.2(5) . . ?
F1_1 C2_1 C1_1 111.5(5) . . ?
F2_1 C2_1 C1_1 113.5(5) . . ?
F5_1 C3_1 F4_1 106.9(6) . . ?
F5_1 C3_1 F6_1 108.6(5) . . ?
F4_1 C3_1 F6_1 106.4(5) . . ?
F5_1 C3_1 C1_1 111.1(5) . . ?
F4_1 C3_1 C1_1 111.6(5) . . ?
F6_1 C3_1 C1_1 112.0(5) . . ?
F9_1 C4_1 F8_1 108.2(6) . . ?
F9_1 C4_1 F7_1 107.5(6) . . ?
F8_1 C4_1 F7_1 105.9(5) . . ?
F9_1 C4_1 C1_1 111.3(6) . . ?
F8_1 C4_1 C1_1 112.6(5) . . ?
F7_1 C4_1 C1_1 111.1(5) . . ?
C1_2 O1_2 Al2 152(3) . . ?
O1_2 C1_2 C4_2 109.8(19) . . ?
O1_2 C1_2 C3_2 109.8(19) . . ?
C4_2 C1_2 C3_2 110.2(12) . . ?
O1_2 C1_2 C2_2 108.5(18) . . ?
C4_2 C1_2 C2_2 109.5(12) . . ?
C3_2 C1_2 C2_2 108.9(12) . . ?
F1_2 C2_2 F2_2 109.9(19) . . ?
F1_2 C2_2 F3_2 107.9(18) . . ?
F2_2 C2_2 F3_2 106.0(16) . . ?
F1_2 C2_2 C1_2 111.1(17) . . ?
F2_2 C2_2 C1_2 111.4(14) . . ?
F3_2 C2_2 C1_2 110.3(14) . . ?
F5_2 C3_2 F6_2 106.4(19) . . ?
F5_2 C3_2 F4_2 106.8(19) . . ?
F6_2 C3_2 F4_2 107.2(16) . . ?
F5_2 C3_2 C1_2 110.9(19) . . ?
F6_2 C3_2 C1_2 113.8(16) . . ?
F4_2 C3_2 C1_2 111.4(14) . . ?
F9_2 C4_2 F7_2 105.9(18) . . ?
F9_2 C4_2 F8_2 107.4(17) . . ?
F7_2 C4_2 F8_2 108.1(18) . . ?
F9_2 C4_2 C1_2 111.1(15) . . ?
F7_2 C4_2 C1_2 111.0(17) . . ?
F8_2 C4_2 C1_2 113.0(14) . . ?
C1_3 O1_3 Al2 146.6(3) . . ?
O1_3 C1_3 C3_3 108.2(4) . . ?
O1_3 C1_3 C2_3 112.6(4) . . ?
C3_3 C1_3 C2_3 108.7(4) . . ?
O1_3 C1_3 C4_3 109.1(4) . . ?
C3_3 C1_3 C4_3 109.4(4) . . ?
C2_3 C1_3 C4_3 108.9(4) . . ?
F3_3 C2_3 F2_3 108.2(4) . . ?
F3_3 C2_3 F1_3 105.8(4) . . ?
F2_3 C2_3 F1_3 106.2(4) . . ?
F3_3 C2_3 C1_3 111.7(4) . . ?
F2_3 C2_3 C1_3 113.2(4) . . ?
F1_3 C2_3 C1_3 111.4(4) . . ?
F4_3 C3_3 F6_3 107.7(4) . . ?
F4_3 C3_3 F5_3 105.8(4) . . ?
F6_3 C3_3 F5_3 107.3(4) . . ?
F4_3 C3_3 C1_3 113.0(4) . . ?
F6_3 C3_3 C1_3 113.8(4) . . ?
F5_3 C3_3 C1_3 108.8(4) . . ?
F9_3 C4_3 F8_3 109.6(4) . . ?
F9_3 C4_3 F7_3 106.5(4) . . ?
F8_3 C4_3 F7_3 105.7(4) . . ?
F9_3 C4_3 C1_3 112.2(4) . . ?
F8_3 C4_3 C1_3 112.9(4) . . ?
F7_3 C4_3 C1_3 109.6(4) . . ?
C1_4 O1_4 Al2 148(4) . . ?
O1_4 C1_4 C2_4 111(2) . . ?
O1_4 C1_4 C3_4 111(2) . . ?
C2_4 C1_4 C3_4 108.9(15) . . ?
O1_4 C1_4 C4_4 111(2) . . ?
C2_4 C1_4 C4_4 107.2(15) . . ?
C3_4 C1_4 C4_4 106.7(15) . . ?
F3_4 C2_4 F1_4 112(2) . . ?
F3_4 C2_4 F2_4 106(2) . . ?
F1_4 C2_4 F2_4 110(2) . . ?
F3_4 C2_4 C1_4 110.5(19) . . ?
F1_4 C2_4 C1_4 107.6(18) . . ?
F2_4 C2_4 C1_4 110.8(19) . . ?
F4_4 C3_4 F5_4 113(2) . . ?
F4_4 C3_4 F6_4 105(2) . . ?
F5_4 C3_4 F6_4 110(2) . . ?
F4_4 C3_4 C1_4 110.5(19) . . ?
F5_4 C3_4 C1_4 109.2(18) . . ?
F6_4 C3_4 C1_4 109.8(19) . . ?
F9_4 C4_4 F7_4 113(2) . . ?
F9_4 C4_4 F8_4 108(2) . . ?
F7_4 C4_4 F8_4 109(2) . . ?
F9_4 C4_4 C1_4 110.4(19) . . ?
F7_4 C4_4 C1_4 106.8(18) . . ?
F8_4 C4_4 C1_4 110.0(19) . . ?
C1_5 O1_5 Al2 147.1(3) . . ?
O1_5 C1_5 C3_5 107.7(3) . . ?
O1_5 C1_5 C2_5 111.3(4) . . ?
C3_5 C1_5 C2_5 109.7(3) . . ?
O1_5 C1_5 C4_5 110.2(3) . . ?
C3_5 C1_5 C4_5 109.0(3) . . ?
C2_5 C1_5 C4_5 108.8(3) . . ?
F3_5 C2_5 F2_5 108.1(3) . . ?
F3_5 C2_5 F1_5 107.1(4) . . ?
F2_5 C2_5 F1_5 106.7(3) . . ?
F3_5 C2_5 C1_5 110.6(3) . . ?
F2_5 C2_5 C1_5 112.8(4) . . ?
F1_5 C2_5 C1_5 111.2(3) . . ?
F4_5 C3_5 F5_5 107.2(3) . . ?
F4_5 C3_5 F6_5 108.2(4) . . ?
F5_5 C3_5 F6_5 106.9(4) . . ?
F4_5 C3_5 C1_5 111.5(4) . . ?
F5_5 C3_5 C1_5 110.4(4) . . ?
F6_5 C3_5 C1_5 112.4(3) . . ?
F7_5 C4_5 F9_5 107.9(4) . . ?
F7_5 C4_5 F8_5 107.6(4) . . ?
F9_5 C4_5 F8_5 107.2(3) . . ?
F7_5 C4_5 C1_5 111.2(3) . . ?
F9_5 C4_5 C1_5 110.7(4) . . ?
F8_5 C4_5 C1_5 111.9(4) . . ?
C1_6 O1_6 Al2 145.4(3) . . ?
O1_6 C1_6 C4_6 111.5(4) . . ?
O1_6 C1_6 C2_6 109.9(4) . . ?
C4_6 C1_6 C2_6 109.8(3) . . ?
O1_6 C1_6 C3_6 107.6(3) . . ?
C4_6 C1_6 C3_6 108.9(4) . . ?
C2_6 C1_6 C3_6 109.1(3) . . ?
F3_6 C2_6 F2_6 108.0(4) . . ?
F3_6 C2_6 F1_6 107.1(4) . . ?
F2_6 C2_6 F1_6 106.5(3) . . ?
F3_6 C2_6 C1_6 111.8(4) . . ?
F2_6 C2_6 C1_6 112.8(4) . . ?
F1_6 C2_6 C1_6 110.4(3) . . ?
F4_6 C3_6 F6_6 107.6(4) . . ?
F4_6 C3_6 F5_6 106.7(4) . . ?
F6_6 C3_6 F5_6 107.3(4) . . ?
F4_6 C3_6 C1_6 110.9(4) . . ?
F6_6 C3_6 C1_6 112.9(4) . . ?
F5_6 C3_6 C1_6 111.1(4) . . ?
F9_6 C4_6 F7_6 107.8(4) . . ?
F9_6 C4_6 F8_6 107.7(3) . . ?
F7_6 C4_6 F8_6 107.0(4) . . ?
F9_6 C4_6 C1_6 110.4(4) . . ?
F7_6 C4_6 C1_6 111.0(3) . . ?
F8_6 C4_6 C1_6 112.7(4) . . ?
C1_8 O1_8 Al1 149.4(3) . . ?
O1_8 C1_8 C2_8 111.6(3) . . ?
O1_8 C1_8 C4_8 111.3(3) . . ?
C2_8 C1_8 C4_8 108.8(4) . . ?
O1_8 C1_8 C3_8 106.9(4) . . ?
C2_8 C1_8 C3_8 109.0(4) . . ?
C4_8 C1_8 C3_8 109.1(3) . . ?
F3_8 C2_8 F1_8 107.2(4) . . ?
F3_8 C2_8 F2_8 107.6(4) . . ?
F1_8 C2_8 F2_8 107.2(4) . . ?
F3_8 C2_8 C1_8 111.2(4) . . ?
F1_8 C2_8 C1_8 111.4(4) . . ?
F2_8 C2_8 C1_8 112.0(3) . . ?
F4_8 C3_8 F5_8 108.3(4) . . ?
F4_8 C3_8 F6_8 107.3(4) . . ?
F5_8 C3_8 F6_8 107.6(4) . . ?
F4_8 C3_8 C1_8 110.7(4) . . ?
F5_8 C3_8 C1_8 111.0(4) . . ?
F6_8 C3_8 C1_8 111.7(4) . . ?
F7_8 C4_8 F9_8 107.5(4) . . ?
F7_8 C4_8 F8_8 107.9(4) . . ?
F9_8 C4_8 F8_8 107.1(4) . . ?
F7_8 C4_8 C1_8 111.2(4) . . ?
F9_8 C4_8 C1_8 110.2(4) . . ?
F8_8 C4_8 C1_8 112.7(4) . . ?
C1_9 O1_9 Al1 146.2(3) . . ?
O1_9 C1_9 C3_9 107.6(4) . . ?
O1_9 C1_9 C2_9 110.5(4) . . ?
C3_9 C1_9 C2_9 109.2(4) . . ?
O1_9 C1_9 C4_9 110.9(4) . . ?
C3_9 C1_9 C4_9 109.2(4) . . ?
C2_9 C1_9 C4_9 109.5(4) . . ?
F3_9 C2_9 F1_9 106.8(4) . . ?
F3_9 C2_9 F2_9 107.4(4) . . ?
F1_9 C2_9 F2_9 107.5(4) . . ?
F3_9 C2_9 C1_9 110.9(4) . . ?
F1_9 C2_9 C1_9 111.4(4) . . ?
F2_9 C2_9 C1_9 112.5(4) . . ?
F5_9 C3_9 F4_9 107.1(5) . . ?
F5_9 C3_9 F6_9 108.2(5) . . ?
F4_9 C3_9 F6_9 106.9(5) . . ?
F5_9 C3_9 C1_9 110.9(5) . . ?
F4_9 C3_9 C1_9 111.0(5) . . ?
F6_9 C3_9 C1_9 112.6(4) . . ?
F7_9 C4_9 F9_9 107.6(4) . . ?
F7_9 C4_9 F8_9 107.6(4) . . ?
F9_9 C4_9 F8_9 107.4(4) . . ?
F7_9 C4_9 C1_9 111.4(4) . . ?
F9_9 C4_9 C1_9 110.4(4) . . ?
F8_9 C4_9 C1_9 112.1(4) . . ?
C1_10 O1_10 Al1 146.1(3) . . ?
O1_10 C1_10 C2_10 107.9(4) . . ?
O1_10 C1_10 C4_10 111.1(3) . . ?
C2_10 C1_10 C4_10 109.1(3) . . ?
O1_10 C1_10 C3_10 111.2(3) . . ?
C2_10 C1_10 C3_10 109.5(4) . . ?
C4_10 C1_10 C3_10 108.1(4) . . ?
F3_10 C2_10 F1_10 107.5(4) . . ?
F3_10 C2_10 F2_10 107.3(4) . . ?
F1_10 C2_10 F2_10 107.3(4) . . ?
F3_10 C2_10 C1_10 111.1(4) . . ?
F1_10 C2_10 C1_10 111.7(4) . . ?
F2_10 C2_10 C1_10 111.7(4) . . ?
F5_10 C3_10 F4_10 107.7(4) . . ?
F5_10 C3_10 F6_10 107.3(4) . . ?
F4_10 C3_10 F6_10 107.2(4) . . ?
F5_10 C3_10 C1_10 111.1(4) . . ?
F4_10 C3_10 C1_10 110.1(4) . . ?
F6_10 C3_10 C1_10 113.3(4) . . ?
F8_10 C4_10 F7_10 107.4(4) . . ?
F8_10 C4_10 F9_10 107.7(4) . . ?
F7_10 C4_10 F9_10 106.6(4) . . ?
F8_10 C4_10 C1_10 112.3(4) . . ?
F7_10 C4_10 C1_10 111.7(3) . . ?
F9_10 C4_10 C1_10 110.8(4) . . ?
C1_11 O1_11 Al1 147.4(16) . . ?
O1_11 C1_11 C2_11 111.8(11) . . ?
O1_11 C1_11 C4_11 108.5(11) . . ?
C2_11 C1_11 C4_11 109.1(8) . . ?
O1_11 C1_11 C3_11 108.0(10) . . ?
C2_11 C1_11 C3_11 109.6(8) . . ?
C4_11 C1_11 C3_11 109.8(9) . . ?
F3_11 C2_11 F1_11 106.2(10) . . ?
F3_11 C2_11 F2_11 106.1(9) . . ?
F1_11 C2_11 F2_11 107.1(10) . . ?
F3_11 C2_11 C1_11 112.5(10) . . ?
F1_11 C2_11 C1_11 111.0(11) . . ?
F2_11 C2_11 C1_11 113.5(9) . . ?
F6_11 C3_11 F4_11 109.1(10) . . ?
F6_11 C3_11 F5_11 107.6(11) . . ?
F4_11 C3_11 F5_11 107.7(12) . . ?
F6_11 C3_11 C1_11 112.3(10) . . ?
F4_11 C3_11 C1_11 110.6(10) . . ?
F5_11 C3_11 C1_11 109.4(11) . . ?
F9_11 C4_11 F7_11 106.8(10) . . ?
F9_11 C4_11 F8_11 106.6(9) . . ?
F7_11 C4_11 F8_11 106.9(9) . . ?
F9_11 C4_11 C1_11 110.5(9) . . ?
F7_11 C4_11 C1_11 112.5(10) . . ?
F8_11 C4_11 C1_11 113.1(9) . . ?
C1_12 O1_12 Al1 150.2(19) . . ?
O1_12 C1_12 C2_12 110.6(14) . . ?
O1_12 C1_12 C3_12 110.6(14) . . ?
C2_12 C1_12 C3_12 108.8(10) . . ?
O1_12 C1_12 C4_12 107.7(12) . . ?
C2_12 C1_12 C4_12 110.1(10) . . ?
C3_12 C1_12 C4_12 109.1(10) . . ?
F3_12 C2_12 F1_12 105.5(13) . . ?
F3_12 C2_12 F2_12 107.1(12) . . ?
F1_12 C2_12 F2_12 108.9(12) . . ?
F3_12 C2_12 C1_12 112.0(14) . . ?
F1_12 C2_12 C1_12 109.8(13) . . ?
F2_12 C2_12 C1_12 113.2(11) . . ?
F5_12 C3_12 F4_12 106.9(13) . . ?
F5_12 C3_12 F6_12 108.1(11) . . ?
F4_12 C3_12 F6_12 108.0(12) . . ?
F5_12 C3_12 C1_12 111.7(11) . . ?
F4_12 C3_12 C1_12 110.1(12) . . ?
F6_12 C3_12 C1_12 111.8(11) . . ?
F8_12 C4_12 F7_12 108.7(12) . . ?
F8_12 C4_12 F9_12 108.6(13) . . ?
F7_12 C4_12 F9_12 106.3(14) . . ?
F8_12 C4_12 C1_12 111.3(12) . . ?
F7_12 C4_12 C1_12 110.3(13) . . ?
F9_12 C4_12 C1_12 111.5(13) . . ?

####################################################################### 
# 
# 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_neu_a
_database_code_depnum_ccdc_archive 'CCDC 2151155'
loop_
_audit_author_name
_audit_author_address
'Malte Sellin'
;Albert Ludwigs Universaet Freiburg
Germany
;
_audit_update_record             
;
2022-02-09 deposited with the CCDC.	2022-07-07 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V98 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C38 Al2 Cl2 F63 O6'
_chemical_formula_moiety         'C24 Al2 F55 O6, C14 Cl2 F8'
_chemical_formula_weight         1874.24
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.514(9)
_cell_length_b                   10.566(6)
_cell_length_c                   18.161(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.81(3)
_cell_angle_gamma                90
_cell_volume                     2752(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      2.2365
_cell_measurement_theta_max      26.9895
_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_recrystallization_method 
'diffusion of n-pentane in 1,2,3,4-tetrafluorobenzene'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.262
_exptl_crystal_F_000             1806
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7102
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           0.6
_diffrn_detector                 CCD
_diffrn_detector_type            'Bruker APEXII'
_diffrn_detector_area_resol_mean 8.3
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 QUAZAR'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            28399
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_theta_min         1.676
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6071
_reflns_number_gt                4993
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS 2018.9.0.3/05-Dec-2018 && APEX3_2019.1-0'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0388P)²+4.7880P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_reflns         6071
_refine_ls_number_parameters     757
_refine_ls_number_restraints     4354
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1061
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      0.866
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
Cl2 Cl 0.98999(6) 0.47034(7) 0.32841(4) 0.03780(19) Uani 1 1 d . . . . .
Al1 Al 0.45857(4) 0.42836(6) 0.57707(4) 0.01167(14) Uani 1 1 d . . . . .
F1 F 0.500000 0.500000 0.500000 0.0144(4) Uani 1 2 d S . P A .
F2 F 0.91686(11) 0.04463(14) 0.44376(10) 0.0307(4) Uani 1 1 d . . . . .
F3 F 0.96013(12) 0.23119(15) 0.36283(9) 0.0319(4) Uani 1 1 d . . . . .
F4 F 1.05206(10) 0.70755(15) 0.34351(8) 0.0264(3) Uani 1 1 d . . . . .
F5 F 1.08763(11) 0.92643(15) 0.40833(10) 0.0307(4) Uani 1 1 d . . . . .
C1 C 0.93657(17) 0.1569(2) 0.47619(15) 0.0238(5) Uani 1 1 d . . . . .
C2 C 0.95917(17) 0.2572(2) 0.43408(14) 0.0221(5) Uani 1 1 d . . . . .
C3 C 0.97908(16) 0.3793(2) 0.46510(13) 0.0179(5) Uani 1 1 d . . . . .
C4 C 0.99881(16) 0.4859(2) 0.42246(13) 0.0197(5) Uani 1 1 d . . . . .
C5 C 1.02210(16) 0.6054(2) 0.45568(13) 0.0179(5) Uani 1 1 d . . . . .
C6 C 1.04650(16) 0.7119(2) 0.41533(14) 0.0208(5) Uani 1 1 d . . . . .
C7 C 1.06611(17) 0.8282(2) 0.44861(15) 0.0227(5) Uani 1 1 d . . . . .
O1_1 O 0.39168(11) 0.30710(15) 0.53497(9) 0.0162(3) Uani 1 1 d D U . . .
C1_1 C 0.32891(16) 0.2171(2) 0.54722(13) 0.0174(5) Uani 1 1 d D U . . .
C2_1 C 0.3619(2) 0.1470(3) 0.62166(17) 0.0360(7) Uani 1 1 d D U . . .
F1_1 F 0.43415(14) 0.0719(2) 0.61489(17) 0.0759(8) Uani 1 1 d D U . . .
F2_1 F 0.29638(12) 0.07463(18) 0.64329(11) 0.0442(5) Uani 1 1 d D U . . .
F3_1 F 0.39334(16) 0.2279(3) 0.67495(10) 0.0682(8) Uani 1 1 d D U . . .
C3_1 C 0.23227(19) 0.2766(3) 0.55154(19) 0.0355(7) Uani 1 1 d D U . . .
F4_1 F 0.21194(13) 0.3662(2) 0.50182(16) 0.0720(8) Uani 1 1 d D U . . .
F5_1 F 0.23130(15) 0.3312(2) 0.61812(14) 0.0622(7) Uani 1 1 d D U . . .
F6_1 F 0.16314(11) 0.19177(16) 0.54344(11) 0.0403(4) Uani 1 1 d D U . . .
C4_1 C 0.3209(2) 0.1204(3) 0.48261(18) 0.0428(8) Uani 1 1 d D U . . .
F7_1 F 0.2699(2) 0.1718(3) 0.42191(11) 0.0860(10) Uani 1 1 d D U . . .
F8_1 F 0.27587(14) 0.01528(17) 0.49658(12) 0.0479(5) Uani 1 1 d D U . . .
F9_1 F 0.40207(18) 0.0913(2) 0.46594(17) 0.0864(10) Uani 1 1 d D U . . .
O1_2 O 0.3884(7) 0.5363(7) 0.6118(4) 0.0154(15) Uani 0.810(3) 1 d D U P A 1
C1_2 C 0.3803(3) 0.6282(5) 0.6628(3) 0.0160(9) Uani 0.810(3) 1 d D U P A 1
C2_2 C 0.2855(3) 0.6958(4) 0.6379(3) 0.0277(9) Uani 0.810(3) 1 d D U P A 1
F1_2 F 0.28977(19) 0.7727(2) 0.58028(13) 0.0407(6) Uani 0.810(3) 1 d D U P A 1
F2_2 F 0.2568(5) 0.7632(5) 0.6921(4) 0.0396(11) Uani 0.810(3) 1 d D U P A 1
F3_2 F 0.21893(14) 0.6108(2) 0.61506(15) 0.0382(6) Uani 0.810(3) 1 d D U P A 1
C3_2 C 0.3804(3) 0.5671(4) 0.7406(2) 0.0229(9) Uani 0.810(3) 1 d D U P A 1
F4_2 F 0.45070(18) 0.4863(2) 0.75643(11) 0.0360(6) Uani 0.810(3) 1 d D U P A 1
F5_2 F 0.30177(18) 0.5033(2) 0.74222(12) 0.0369(6) Uani 0.810(3) 1 d D U P A 1
F6_2 F 0.3882(5) 0.6535(7) 0.7959(4) 0.0274(14) Uani 0.810(3) 1 d D U P A 1
C4_2 C 0.4601(3) 0.7265(4) 0.6658(2) 0.0237(9) Uani 0.810(3) 1 d D U P A 1
F7_2 F 0.53927(13) 0.6813(2) 0.70424(11) 0.0321(5) Uani 0.810(3) 1 d D U P A 1
F8_2 F 0.4400(5) 0.8347(7) 0.6980(4) 0.0330(13) Uani 0.810(3) 1 d D U P A 1
F9_2 F 0.47717(19) 0.7519(2) 0.59751(12) 0.0402(7) Uani 0.810(3) 1 d D U P A 1
O1_3 O 0.5536(4) 0.3879(8) 0.6399(5) 0.0170(16) Uani 0.809(4) 1 d D U P A 1
C1_3 C 0.6448(3) 0.3547(4) 0.6554(2) 0.0165(9) Uani 0.809(4) 1 d D U P A 1
C2_3 C 0.6748(2) 0.3570(3) 0.74146(16) 0.0239(7) Uani 0.809(4) 1 d D U P A 1
F1_3 F 0.6834(5) 0.4750(5) 0.7663(2) 0.0346(11) Uani 0.809(4) 1 d D U P A 1
F2_3 F 0.75638(18) 0.2981(3) 0.76168(16) 0.0349(6) Uani 0.809(4) 1 d D U P A 1
F3_3 F 0.6109(4) 0.3012(7) 0.7754(3) 0.0338(10) Uani 0.809(4) 1 d D U P A 1
C3_3 C 0.6591(2) 0.2192(3) 0.62574(18) 0.0242(7) Uani 0.809(4) 1 d D U P A 1
F4_3 F 0.6095(5) 0.2047(7) 0.5581(4) 0.0308(12) Uani 0.809(4) 1 d D U P A 1
F5_3 F 0.6307(2) 0.1312(2) 0.66951(17) 0.0334(6) Uani 0.809(4) 1 d D U P A 1
F6_3 F 0.7482(5) 0.1951(7) 0.6206(5) 0.0350(14) Uani 0.809(4) 1 d D U P A 1
C4_3 C 0.7057(2) 0.4503(3) 0.61861(17) 0.0210(7) Uani 0.809(4) 1 d D U P A 1
F7_3 F 0.6992(2) 0.4255(3) 0.54549(17) 0.0278(7) Uani 0.809(4) 1 d D U P A 1
F8_3 F 0.79545(14) 0.4466(2) 0.64782(15) 0.0316(6) Uani 0.809(4) 1 d D U P A 1
F9_3 F 0.6749(4) 0.5670(5) 0.6247(3) 0.0275(8) Uani 0.809(4) 1 d D U P A 1
O1_4 O 0.5544(15) 0.395(4) 0.639(2) 0.020(7) Uani 0.191(4) 1 d D U P A 2
C1_4 C 0.6430(11) 0.3525(13) 0.6609(7) 0.019(3) Uani 0.191(4) 1 d D U P A 2
C2_4 C 0.7058(7) 0.4669(11) 0.6887(7) 0.033(3) Uani 0.191(4) 1 d D U P A 2
F1_4 F 0.691(2) 0.505(2) 0.7554(10) 0.042(5) Uani 0.191(4) 1 d D U P A 2
F2_4 F 0.7953(6) 0.4386(13) 0.6919(9) 0.054(4) Uani 0.191(4) 1 d D U P A 2
F3_4 F 0.688(2) 0.564(2) 0.6422(12) 0.045(5) Uani 0.191(4) 1 d D U P A 2
C3_4 C 0.6783(8) 0.2888(11) 0.5934(6) 0.024(3) Uani 0.191(4) 1 d D U P A 2
F4_4 F 0.6102(19) 0.222(3) 0.5536(16) 0.033(6) Uani 0.191(4) 1 d D U P A 2
F5_4 F 0.7048(12) 0.3754(13) 0.5477(9) 0.044(4) Uani 0.191(4) 1 d D U P A 2
F6_4 F 0.7511(17) 0.213(3) 0.6122(17) 0.026(4) Uani 0.191(4) 1 d D U P A 2
C4_4 C 0.6444(8) 0.2544(12) 0.7244(6) 0.033(3) Uani 0.191(4) 1 d D U P A 2
F7_4 F 0.6094(11) 0.1437(11) 0.6985(8) 0.048(3) Uani 0.191(4) 1 d D U P A 2
F8_4 F 0.7311(8) 0.2365(14) 0.7594(7) 0.048(3) Uani 0.191(4) 1 d D U P A 2
F9_4 F 0.5939(18) 0.294(3) 0.7751(13) 0.052(7) Uani 0.191(4) 1 d D U P A 2
O1_5 O 0.392(3) 0.538(3) 0.6100(19) 0.022(8) Uani 0.190(3) 1 d D U P A 2
C1_5 C 0.3839(10) 0.6301(19) 0.6610(10) 0.022(4) Uani 0.190(3) 1 d D U P A 2
C2_5 C 0.4112(9) 0.5776(14) 0.7411(9) 0.027(4) Uani 0.190(3) 1 d D U P A 2
F1_5 F 0.5033(6) 0.5691(8) 0.7586(4) 0.031(2) Uani 0.190(3) 1 d D U P A 2
F2_5 F 0.381(2) 0.653(3) 0.7915(19) 0.037(7) Uani 0.190(3) 1 d D U P A 2
F3_5 F 0.3753(10) 0.4642(9) 0.7481(5) 0.048(4) Uani 0.190(3) 1 d D U P A 2
C3_5 C 0.2815(11) 0.6774(17) 0.6510(9) 0.039(4) Uani 0.190(3) 1 d D U P A 2
F4_5 F 0.2481(8) 0.6943(13) 0.5793(6) 0.055(4) Uani 0.190(3) 1 d D U P A 2
F5_5 F 0.2259(7) 0.5946(11) 0.6780(8) 0.057(3) Uani 0.190(3) 1 d D U P A 2
F6_5 F 0.276(2) 0.787(2) 0.6867(18) 0.044(6) Uani 0.190(3) 1 d D U P A 2
C4_5 C 0.4481(10) 0.7420(16) 0.6472(8) 0.029(4) Uani 0.190(3) 1 d D U P A 2
F7_5 F 0.4114(9) 0.8075(9) 0.5875(5) 0.044(3) Uani 0.190(3) 1 d D U P A 2
F8_5 F 0.461(2) 0.824(3) 0.7034(13) 0.030(5) Uani 0.190(3) 1 d D U P A 2
F9_5 F 0.5306(7) 0.6997(9) 0.6357(6) 0.040(3) Uani 0.190(3) 1 d D U P A 2


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
Cl2 C4 1.701(3) . ?
Al1 O1_5 1.68(3) . ?
Al1 O1_4 1.69(2) . ?
Al1 O1_3 1.705(5) . ?
Al1 O1_2 1.712(7) . ?
Al1 O1_1 1.7150(18) . ?
Al1 F1 1.7752(10) . ?
F2 C1 1.336(3) . ?
F3 C2 1.325(3) . ?
F4 C6 1.320(3) . ?
F5 C7 1.335(3) . ?
C1 C2 1.376(4) . ?
C1 C7 1.381(4) 3_766 ?
C2 C3 1.420(4) . ?
C3 C4 1.420(3) . ?
C3 C5 1.451(3) 3_766 ?
C4 C5 1.418(4) . ?
C5 C6 1.417(3) . ?
C6 C7 1.380(4) . ?
O1_1 C1_1 1.359(3) . ?
C1_1 C4_1 1.547(4) . ?
C1_1 C3_1 1.550(4) . ?
C1_1 C2_1 1.552(4) . ?
C2_1 F3_1 1.319(4) . ?
C2_1 F2_1 1.326(3) . ?
C2_1 F1_1 1.335(4) . ?
C3_1 F4_1 1.310(4) . ?
C3_1 F6_1 1.337(3) . ?
C3_1 F5_1 1.342(4) . ?
C4_1 F9_1 1.298(4) . ?
C4_1 F8_1 1.332(3) . ?
C4_1 F7_1 1.345(4) . ?
O1_2 C1_2 1.360(4) . ?
C1_2 C4_2 1.551(5) . ?
C1_2 C2_2 1.554(5) . ?
C1_2 C3_2 1.554(5) . ?
C2_2 F2_2 1.332(6) . ?
C2_2 F1_2 1.333(5) . ?
C2_2 F3_2 1.338(5) . ?
C3_2 F4_2 1.327(4) . ?
C3_2 F5_2 1.330(4) . ?
C3_2 F6_2 1.350(5) . ?
C4_2 F9_2 1.328(4) . ?
C4_2 F8_2 1.337(6) . ?
C4_2 F7_2 1.338(5) . ?
O1_3 C1_3 1.356(5) . ?
C1_3 C3_3 1.554(5) . ?
C1_3 C2_3 1.557(5) . ?
C1_3 C4_3 1.559(5) . ?
C2_3 F1_3 1.325(6) . ?
C2_3 F3_3 1.328(6) . ?
C2_3 F2_3 1.338(4) . ?
C3_3 F5_3 1.329(4) . ?
C3_3 F4_3 1.334(7) . ?
C3_3 F6_3 1.335(6) . ?
C4_3 F9_3 1.322(6) . ?
C4_3 F8_3 1.330(4) . ?
C4_3 F7_3 1.343(4) . ?
O1_4 C1_4 1.362(14) . ?
C1_4 C4_4 1.549(12) . ?
C1_4 C2_4 1.551(12) . ?
C1_4 C3_4 1.553(12) . ?
C2_4 F2_4 1.325(11) . ?
C2_4 F1_4 1.326(13) . ?
C2_4 F3_4 1.331(13) . ?
C3_4 F6_4 1.329(13) . ?
C3_4 F5_4 1.332(12) . ?
C3_4 F4_4 1.335(13) . ?
C4_4 F9_4 1.329(13) . ?
C4_4 F7_4 1.332(12) . ?
C4_4 F8_4 1.333(11) . ?
O1_5 C1_5 1.362(14) . ?
C1_5 C4_5 1.549(13) . ?
C1_5 C2_5 1.551(12) . ?
C1_5 C3_5 1.552(13) . ?
C2_5 F3_5 1.321(12) . ?
C2_5 F1_5 1.330(12) . ?
C2_5 F2_5 1.334(13) . ?
C3_5 F4_5 1.331(13) . ?
C3_5 F6_5 1.331(14) . ?
C3_5 F5_5 1.333(13) . ?
C4_5 F9_5 1.325(13) . ?
C4_5 F7_5 1.327(12) . ?
C4_5 F8_5 1.331(13) . ?

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_4 111.5(18) . . ?
O1_3 Al1 O1_2 112.7(4) . . ?
O1_5 Al1 O1_1 110.9(13) . . ?
O1_4 Al1 O1_1 119.6(13) . . ?
O1_3 Al1 O1_1 117.1(3) . . ?
O1_2 Al1 O1_1 109.5(3) . . ?
O1_5 Al1 F1 105.7(14) . . ?
O1_4 Al1 F1 105.7(12) . . ?
O1_3 Al1 F1 107.3(3) . . ?
O1_2 Al1 F1 107.4(3) . . ?
O1_1 Al1 F1 101.77(7) . . ?
Al1 F1 Al1 180.0 3_666 . ?
F2 C1 C2 119.5(2) . . ?
F2 C1 C7 120.0(2) . 3_766 ?
C2 C1 C7 120.5(2) . 3_766 ?
F3 C2 C1 115.0(2) . . ?
F3 C2 C3 123.0(2) . . ?
C1 C2 C3 122.1(2) . . ?
C2 C3 C4 123.4(2) . . ?
C2 C3 C5 117.5(2) . 3_766 ?
C4 C3 C5 119.1(2) . 3_766 ?
C5 C4 C3 121.9(2) . . ?
C5 C4 Cl2 119.30(19) . . ?
C3 C4 Cl2 118.73(19) . . ?
C6 C5 C4 123.3(2) . . ?
C6 C5 C3 117.8(2) . 3_766 ?
C4 C5 C3 118.9(2) . 3_766 ?
F4 C6 C7 115.1(2) . . ?
F4 C6 C5 122.8(2) . . ?
C7 C6 C5 122.1(2) . . ?
F5 C7 C6 120.2(2) . . ?
F5 C7 C1 119.8(2) . 3_766 ?
C6 C7 C1 120.0(2) . 3_766 ?
C1_1 O1_1 Al1 142.93(15) . . ?
O1_1 C1_1 C4_1 108.2(2) . . ?
O1_1 C1_1 C3_1 111.1(2) . . ?
C4_1 C1_1 C3_1 110.0(2) . . ?
O1_1 C1_1 C2_1 110.58(19) . . ?
C4_1 C1_1 C2_1 108.8(2) . . ?
C3_1 C1_1 C2_1 108.1(2) . . ?
F3_1 C2_1 F2_1 109.9(3) . . ?
F3_1 C2_1 F1_1 105.3(3) . . ?
F2_1 C2_1 F1_1 107.1(3) . . ?
F3_1 C2_1 C1_1 110.8(2) . . ?
F2_1 C2_1 C1_1 113.2(2) . . ?
F1_1 C2_1 C1_1 110.2(3) . . ?
F4_1 C3_1 F6_1 108.8(2) . . ?
F4_1 C3_1 F5_1 106.1(3) . . ?
F6_1 C3_1 F5_1 106.0(2) . . ?
F4_1 C3_1 C1_1 111.6(2) . . ?
F6_1 C3_1 C1_1 113.1(2) . . ?
F5_1 C3_1 C1_1 110.8(2) . . ?
F9_1 C4_1 F8_1 109.7(3) . . ?
F9_1 C4_1 F7_1 108.0(3) . . ?
F8_1 C4_1 F7_1 105.6(3) . . ?
F9_1 C4_1 C1_1 111.6(3) . . ?
F8_1 C4_1 C1_1 112.9(2) . . ?
F7_1 C4_1 C1_1 108.8(3) . . ?
C1_2 O1_2 Al1 147.7(7) . . ?
O1_2 C1_2 C4_2 111.1(5) . . ?
O1_2 C1_2 C2_2 107.2(5) . . ?
C4_2 C1_2 C2_2 109.0(3) . . ?
O1_2 C1_2 C3_2 109.5(4) . . ?
C4_2 C1_2 C3_2 110.5(3) . . ?
C2_2 C1_2 C3_2 109.5(3) . . ?
F2_2 C2_2 F1_2 108.1(5) . . ?
F2_2 C2_2 F3_2 107.2(4) . . ?
F1_2 C2_2 F3_2 106.5(4) . . ?
F2_2 C2_2 C1_2 113.2(5) . . ?
F1_2 C2_2 C1_2 111.3(3) . . ?
F3_2 C2_2 C1_2 110.3(3) . . ?
F4_2 C3_2 F5_2 107.6(3) . . ?
F4_2 C3_2 F6_2 107.4(5) . . ?
F5_2 C3_2 F6_2 107.6(4) . . ?
F4_2 C3_2 C1_2 111.0(3) . . ?
F5_2 C3_2 C1_2 110.4(3) . . ?
F6_2 C3_2 C1_2 112.6(5) . . ?
F9_2 C4_2 F8_2 108.7(5) . . ?
F9_2 C4_2 F7_2 107.0(3) . . ?
F8_2 C4_2 F7_2 107.7(4) . . ?
F9_2 C4_2 C1_2 110.3(3) . . ?
F8_2 C4_2 C1_2 112.1(5) . . ?
F7_2 C4_2 C1_2 110.9(3) . . ?
C1_3 O1_3 Al1 150.2(7) . . ?
O1_3 C1_3 C3_3 110.2(5) . . ?
O1_3 C1_3 C2_3 108.6(5) . . ?
C3_3 C1_3 C2_3 109.3(3) . . ?
O1_3 C1_3 C4_3 110.0(5) . . ?
C3_3 C1_3 C4_3 109.5(3) . . ?
C2_3 C1_3 C4_3 109.2(3) . . ?
F1_3 C2_3 F3_3 107.2(4) . . ?
F1_3 C2_3 F2_3 108.1(4) . . ?
F3_3 C2_3 F2_3 108.5(4) . . ?
F1_3 C2_3 C1_3 110.7(3) . . ?
F3_3 C2_3 C1_3 110.5(3) . . ?
F2_3 C2_3 C1_3 111.6(3) . . ?
F5_3 C3_3 F4_3 107.3(4) . . ?
F5_3 C3_3 F6_3 107.4(4) . . ?
F4_3 C3_3 F6_3 107.8(5) . . ?
F5_3 C3_3 C1_3 111.6(3) . . ?
F4_3 C3_3 C1_3 110.1(5) . . ?
F6_3 C3_3 C1_3 112.5(5) . . ?
F9_3 C4_3 F8_3 108.5(4) . . ?
F9_3 C4_3 F7_3 107.0(3) . . ?
F8_3 C4_3 F7_3 107.7(3) . . ?
F9_3 C4_3 C1_3 110.4(3) . . ?
F8_3 C4_3 C1_3 113.3(3) . . ?
F7_3 C4_3 C1_3 109.8(3) . . ?
C1_4 O1_4 Al1 155(3) . . ?
O1_4 C1_4 C4_4 110.0(17) . . ?
O1_4 C1_4 C2_4 108.6(18) . . ?
C4_4 C1_4 C2_4 109.8(10) . . ?
O1_4 C1_4 C3_4 108.9(18) . . ?
C4_4 C1_4 C3_4 109.2(10) . . ?
C2_4 C1_4 C3_4 110.2(10) . . ?
F2_4 C2_4 F1_4 109.1(16) . . ?
F2_4 C2_4 F3_4 107.2(15) . . ?
F1_4 C2_4 F3_4 107.8(16) . . ?
F2_4 C2_4 C1_4 111.2(10) . . ?
F1_4 C2_4 C1_4 111.0(14) . . ?
F3_4 C2_4 C1_4 110.5(14) . . ?
F6_4 C3_4 F5_4 106.3(16) . . ?
F6_4 C3_4 F4_4 108.2(17) . . ?
F5_4 C3_4 F4_4 106.7(17) . . ?
F6_4 C3_4 C1_4 113.9(15) . . ?
F5_4 C3_4 C1_4 110.9(11) . . ?
F4_4 C3_4 C1_4 110.5(15) . . ?
F9_4 C4_4 F7_4 107.4(15) . . ?
F9_4 C4_4 F8_4 107.2(15) . . ?
F7_4 C4_4 F8_4 109.0(12) . . ?
F9_4 C4_4 C1_4 111.1(15) . . ?
F7_4 C4_4 C1_4 111.3(10) . . ?
F8_4 C4_4 C1_4 110.7(11) . . ?
C1_5 O1_5 Al1 148(3) . . ?
O1_5 C1_5 C4_5 108.7(18) . . ?
O1_5 C1_5 C2_5 110.2(18) . . ?
C4_5 C1_5 C2_5 110.5(11) . . ?
O1_5 C1_5 C3_5 109.4(18) . . ?
C4_5 C1_5 C3_5 108.9(11) . . ?
C2_5 C1_5 C3_5 109.1(11) . . ?
F3_5 C2_5 F1_5 108.2(12) . . ?
F3_5 C2_5 F2_5 107.4(18) . . ?
F1_5 C2_5 F2_5 107.4(18) . . ?
F3_5 C2_5 C1_5 111.5(12) . . ?
F1_5 C2_5 C1_5 110.5(11) . . ?
F2_5 C2_5 C1_5 111.6(18) . . ?
F4_5 C3_5 F6_5 108.7(18) . . ?
F4_5 C3_5 F5_5 107.4(13) . . ?
F6_5 C3_5 F5_5 107.9(15) . . ?
F4_5 C3_5 C1_5 110.8(12) . . ?
F6_5 C3_5 C1_5 110.3(16) . . ?
F5_5 C3_5 C1_5 111.6(12) . . ?
F9_5 C4_5 F7_5 107.8(13) . . ?
F9_5 C4_5 F8_5 108.2(16) . . ?
F7_5 C4_5 F8_5 106.2(16) . . ?
F9_5 C4_5 C1_5 110.4(12) . . ?
F7_5 C4_5 C1_5 110.7(11) . . ?
F8_5 C4_5 C1_5 113.3(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F2 C1 C2 F3 -0.7(3) . . . . ?
C7 C1 C2 F3 179.5(2) 3_766 . . . ?
F2 C1 C2 C3 178.8(2) . . . . ?
C7 C1 C2 C3 -1.0(4) 3_766 . . . ?
F3 C2 C3 C4 2.2(4) . . . . ?
C1 C2 C3 C4 -177.3(2) . . . . ?
F3 C2 C3 C5 -178.5(2) . . . 3_766 ?
C1 C2 C3 C5 2.0(3) . . . 3_766 ?
C2 C3 C4 C5 -177.4(2) . . . . ?
C5 C3 C4 C5 3.3(4) 3_766 . . . ?
C2 C3 C4 Cl2 5.0(3) . . . . ?
C5 C3 C4 Cl2 -174.30(17) 3_766 . . . ?
C3 C4 C5 C6 176.9(2) . . . . ?
Cl2 C4 C5 C6 -5.6(3) . . . . ?
C3 C4 C5 C3 -3.3(4) . . . 3_766 ?
Cl2 C4 C5 C3 174.29(17) . . . 3_766 ?
C4 C5 C6 F4 -1.9(4) . . . . ?
C3 C5 C6 F4 178.2(2) 3_766 . . . ?
C4 C5 C6 C7 178.0(2) . . . . ?
C3 C5 C6 C7 -1.9(3) 3_766 . . . ?
F4 C6 C7 F5 0.8(3) . . . . ?
C5 C6 C7 F5 -179.1(2) . . . . ?
F4 C6 C7 C1 -179.3(2) . . . 3_766 ?
C5 C6 C7 C1 0.8(4) . . . 3_766 ?
O1_5 Al1 O1_1 C1_1 -58.0(15) . . . . ?
O1_4 Al1 O1_1 C1_1 74.0(14) . . . . ?
O1_3 Al1 O1_1 C1_1 73.3(4) . . . . ?
O1_2 Al1 O1_1 C1_1 -56.7(4) . . . . ?
F1 Al1 O1_1 C1_1 -170.1(2) . . . . ?
Al1 O1_1 C1_1 C4_1 -165.3(2) . . . . ?
Al1 O1_1 C1_1 C3_1 73.8(3) . . . . ?
Al1 O1_1 C1_1 C2_1 -46.2(3) . . . . ?
O1_1 C1_1 C2_1 F3_1 44.5(3) . . . . ?
C4_1 C1_1 C2_1 F3_1 163.3(2) . . . . ?
C3_1 C1_1 C2_1 F3_1 -77.2(3) . . . . ?
O1_1 C1_1 C2_1 F2_1 168.5(2) . . . . ?
C4_1 C1_1 C2_1 F2_1 -72.8(3) . . . . ?
C3_1 C1_1 C2_1 F2_1 46.7(3) . . . . ?
O1_1 C1_1 C2_1 F1_1 -71.7(3) . . . . ?
C4_1 C1_1 C2_1 F1_1 47.1(3) . . . . ?
C3_1 C1_1 C2_1 F1_1 166.6(2) . . . . ?
O1_1 C1_1 C3_1 F4_1 40.0(3) . . . . ?
C4_1 C1_1 C3_1 F4_1 -79.8(3) . . . . ?
C2_1 C1_1 C3_1 F4_1 161.5(3) . . . . ?
O1_1 C1_1 C3_1 F6_1 163.1(2) . . . . ?
C4_1 C1_1 C3_1 F6_1 43.3(3) . . . . ?
C2_1 C1_1 C3_1 F6_1 -75.5(3) . . . . ?
O1_1 C1_1 C3_1 F5_1 -78.0(3) . . . . ?
C4_1 C1_1 C3_1 F5_1 162.2(2) . . . . ?
C2_1 C1_1 C3_1 F5_1 43.4(3) . . . . ?
O1_1 C1_1 C4_1 F9_1 43.3(3) . . . . ?
C3_1 C1_1 C4_1 F9_1 164.8(3) . . . . ?
C2_1 C1_1 C4_1 F9_1 -77.0(3) . . . . ?
O1_1 C1_1 C4_1 F8_1 167.3(3) . . . . ?
C3_1 C1_1 C4_1 F8_1 -71.2(3) . . . . ?
C2_1 C1_1 C4_1 F8_1 47.1(3) . . . . ?
O1_1 C1_1 C4_1 F7_1 -75.8(3) . . . . ?
C3_1 C1_1 C4_1 F7_1 45.7(3) . . . . ?
C2_1 C1_1 C4_1 F7_1 163.9(2) . . . . ?
O1_3 Al1 O1_2 C1_2 21.8(13) . . . . ?
O1_1 Al1 O1_2 C1_2 154.1(10) . . . . ?
F1 Al1 O1_2 C1_2 -96.2(11) . . . . ?
Al1 O1_2 C1_2 C4_2 48.7(12) . . . . ?
Al1 O1_2 C1_2 C2_2 167.8(10) . . . . ?
Al1 O1_2 C1_2 C3_2 -73.6(12) . . . . ?
O1_2 C1_2 C2_2 F2_2 162.7(5) . . . . ?
C4_2 C1_2 C2_2 F2_2 -77.0(5) . . . . ?
C3_2 C1_2 C2_2 F2_2 43.9(5) . . . . ?
O1_2 C1_2 C2_2 F1_2 -75.3(5) . . . . ?
C4_2 C1_2 C2_2 F1_2 45.0(5) . . . . ?
C3_2 C1_2 C2_2 F1_2 166.0(4) . . . . ?
O1_2 C1_2 C2_2 F3_2 42.6(5) . . . . ?
C4_2 C1_2 C2_2 F3_2 163.0(4) . . . . ?
C3_2 C1_2 C2_2 F3_2 -76.1(4) . . . . ?
O1_2 C1_2 C3_2 F4_2 49.1(6) . . . . ?
C4_2 C1_2 C3_2 F4_2 -73.6(4) . . . . ?
C2_2 C1_2 C3_2 F4_2 166.4(4) . . . . ?
O1_2 C1_2 C3_2 F5_2 -70.2(5) . . . . ?
C4_2 C1_2 C3_2 F5_2 167.2(4) . . . . ?
C2_2 C1_2 C3_2 F5_2 47.1(4) . . . . ?
O1_2 C1_2 C3_2 F6_2 169.6(6) . . . . ?
C4_2 C1_2 C3_2 F6_2 46.9(5) . . . . ?
C2_2 C1_2 C3_2 F6_2 -73.1(5) . . . . ?
O1_2 C1_2 C4_2 F9_2 40.6(6) . . . . ?
C2_2 C1_2 C4_2 F9_2 -77.4(4) . . . . ?
C3_2 C1_2 C4_2 F9_2 162.3(4) . . . . ?
O1_2 C1_2 C4_2 F8_2 161.9(6) . . . . ?
C2_2 C1_2 C4_2 F8_2 43.9(5) . . . . ?
C3_2 C1_2 C4_2 F8_2 -76.4(5) . . . . ?
O1_2 C1_2 C4_2 F7_2 -77.7(5) . . . . ?
C2_2 C1_2 C4_2 F7_2 164.3(4) . . . . ?
C3_2 C1_2 C4_2 F7_2 44.0(4) . . . . ?
O1_2 Al1 O1_3 C1_3 -145.3(13) . . . . ?
O1_1 Al1 O1_3 C1_3 86.3(13) . . . . ?
F1 Al1 O1_3 C1_3 -27.3(14) . . . . ?
Al1 O1_3 C1_3 C3_3 -69.6(14) . . . . ?
Al1 O1_3 C1_3 C2_3 170.7(12) . . . . ?
Al1 O1_3 C1_3 C4_3 51.2(14) . . . . ?
O1_3 C1_3 C2_3 F1_3 -73.8(6) . . . . ?
C3_3 C1_3 C2_3 F1_3 166.0(4) . . . . ?
C4_3 C1_3 C2_3 F1_3 46.2(5) . . . . ?
O1_3 C1_3 C2_3 F3_3 44.9(6) . . . . ?
C3_3 C1_3 C2_3 F3_3 -75.3(5) . . . . ?
C4_3 C1_3 C2_3 F3_3 164.9(4) . . . . ?
O1_3 C1_3 C2_3 F2_3 165.7(5) . . . . ?
C3_3 C1_3 C2_3 F2_3 45.5(4) . . . . ?
C4_3 C1_3 C2_3 F2_3 -74.3(4) . . . . ?
O1_3 C1_3 C3_3 F5_3 -76.6(5) . . . . ?
C2_3 C1_3 C3_3 F5_3 42.6(4) . . . . ?
C4_3 C1_3 C3_3 F5_3 162.3(3) . . . . ?
O1_3 C1_3 C3_3 F4_3 42.4(6) . . . . ?
C2_3 C1_3 C3_3 F4_3 161.7(5) . . . . ?
C4_3 C1_3 C3_3 F4_3 -78.7(5) . . . . ?
O1_3 C1_3 C3_3 F6_3 162.6(6) . . . . ?
C2_3 C1_3 C3_3 F6_3 -78.2(5) . . . . ?
C4_3 C1_3 C3_3 F6_3 41.5(5) . . . . ?
O1_3 C1_3 C4_3 F9_3 40.0(6) . . . . ?
C3_3 C1_3 C4_3 F9_3 161.2(3) . . . . ?
C2_3 C1_3 C4_3 F9_3 -79.1(4) . . . . ?
O1_3 C1_3 C4_3 F8_3 161.8(5) . . . . ?
C3_3 C1_3 C4_3 F8_3 -76.9(4) . . . . ?
C2_3 C1_3 C4_3 F8_3 42.7(4) . . . . ?
O1_3 C1_3 C4_3 F7_3 -77.7(5) . . . . ?
C3_3 C1_3 C4_3 F7_3 43.5(4) . . . . ?
C2_3 C1_3 C4_3 F7_3 163.2(3) . . . . ?
O1_5 Al1 O1_4 C1_4 -158(6) . . . . ?
O1_1 Al1 O1_4 C1_4 71(7) . . . . ?
F1 Al1 O1_4 C1_4 -43(7) . . . . ?
Al1 O1_4 C1_4 C4_4 -128(6) . . . . ?
Al1 O1_4 C1_4 C2_4 112(6) . . . . ?
Al1 O1_4 C1_4 C3_4 -8(7) . . . . ?
O1_4 C1_4 C2_4 F2_4 -163(2) . . . . ?
C4_4 C1_4 C2_4 F2_4 76.3(14) . . . . ?
C3_4 C1_4 C2_4 F2_4 -44.1(15) . . . . ?
O1_4 C1_4 C2_4 F1_4 75(2) . . . . ?
C4_4 C1_4 C2_4 F1_4 -45.4(18) . . . . ?
C3_4 C1_4 C2_4 F1_4 -165.8(16) . . . . ?
O1_4 C1_4 C2_4 F3_4 -45(2) . . . . ?
C4_4 C1_4 C2_4 F3_4 -164.9(15) . . . . ?
C3_4 C1_4 C2_4 F3_4 74.7(17) . . . . ?
O1_4 C1_4 C3_4 F6_4 -162(2) . . . . ?
C4_4 C1_4 C3_4 F6_4 -41.4(19) . . . . ?
C2_4 C1_4 C3_4 F6_4 79.4(19) . . . . ?
O1_4 C1_4 C3_4 F5_4 79(2) . . . . ?
C4_4 C1_4 C3_4 F5_4 -161.2(13) . . . . ?
C2_4 C1_4 C3_4 F5_4 -40.4(16) . . . . ?
O1_4 C1_4 C3_4 F4_4 -39(3) . . . . ?
C4_4 C1_4 C3_4 F4_4 81(2) . . . . ?
C2_4 C1_4 C3_4 F4_4 -158.5(19) . . . . ?
O1_4 C1_4 C4_4 F9_4 -45(2) . . . . ?
C2_4 C1_4 C4_4 F9_4 74.7(18) . . . . ?
C3_4 C1_4 C4_4 F9_4 -164.3(16) . . . . ?
O1_4 C1_4 C4_4 F7_4 75(2) . . . . ?
C2_4 C1_4 C4_4 F7_4 -165.7(12) . . . . ?
C3_4 C1_4 C4_4 F7_4 -44.7(15) . . . . ?
O1_4 C1_4 C4_4 F8_4 -164(2) . . . . ?
C2_4 C1_4 C4_4 F8_4 -44.3(14) . . . . ?
C3_4 C1_4 C4_4 F8_4 76.7(13) . . . . ?
O1_4 Al1 O1_5 C1_5 16(6) . . . . ?
O1_1 Al1 O1_5 C1_5 152(5) . . . . ?
F1 Al1 O1_5 C1_5 -99(5) . . . . ?
Al1 O1_5 C1_5 C4_5 67(5) . . . . ?
Al1 O1_5 C1_5 C2_5 -55(6) . . . . ?
Al1 O1_5 C1_5 C3_5 -175(5) . . . . ?
O1_5 C1_5 C2_5 F3_5 -43(2) . . . . ?
C4_5 C1_5 C2_5 F3_5 -163.5(14) . . . . ?
C3_5 C1_5 C2_5 F3_5 76.8(16) . . . . ?
O1_5 C1_5 C2_5 F1_5 77(2) . . . . ?
C4_5 C1_5 C2_5 F1_5 -43.0(16) . . . . ?
C3_5 C1_5 C2_5 F1_5 -162.8(13) . . . . ?
O1_5 C1_5 C2_5 F2_5 -163(2) . . . . ?
C4_5 C1_5 C2_5 F2_5 76(2) . . . . ?
C3_5 C1_5 C2_5 F2_5 -43(2) . . . . ?
O1_5 C1_5 C3_5 F4_5 -44(2) . . . . ?
C4_5 C1_5 C3_5 F4_5 74.4(16) . . . . ?
C2_5 C1_5 C3_5 F4_5 -164.9(15) . . . . ?
O1_5 C1_5 C3_5 F6_5 -165(2) . . . . ?
C4_5 C1_5 C3_5 F6_5 -46(2) . . . . ?
C2_5 C1_5 C3_5 F6_5 75(2) . . . . ?
O1_5 C1_5 C3_5 F5_5 75(2) . . . . ?
C4_5 C1_5 C3_5 F5_5 -166.0(14) . . . . ?
C2_5 C1_5 C3_5 F5_5 -45.3(17) . . . . ?
O1_5 C1_5 C4_5 F9_5 -44(2) . . . . ?
C2_5 C1_5 C4_5 F9_5 76.7(15) . . . . ?
C3_5 C1_5 C4_5 F9_5 -163.5(14) . . . . ?
O1_5 C1_5 C4_5 F7_5 75(2) . . . . ?
C2_5 C1_5 C4_5 F7_5 -164.0(14) . . . . ?
C3_5 C1_5 C4_5 F7_5 -44.2(16) . . . . ?
O1_5 C1_5 C4_5 F8_5 -166(2) . . . . ?
C2_5 C1_5 C4_5 F8_5 -45(2) . . . . ?
C3_5 C1_5 C4_5 F8_5 75.0(19) . . . . ?

_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_p-1_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2151836'
loop_
_audit_author_name
_audit_author_address
'Malte Sellin'
;Albert Ludwigs Universaet Freiburg
Germany
;
_audit_update_record             
;
2022-02-14 deposited with the CCDC.	2022-07-07 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V98 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C68 H2 Al4 F114 O26 Os3'
_chemical_formula_moiety         '2(C24 Al2 F55 O6), C14 O14 Os3, C6 H2 F4'
_chemical_formula_weight         4079.22
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.810(4)
_cell_length_b                   12.939(2)
_cell_length_c                   19.507(5)
_cell_angle_alpha                102.689(9)
_cell_angle_beta                 103.941(14)
_cell_angle_gamma                92.667(9)
_cell_volume                     2806.9(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9171
_cell_measurement_theta_min      2.1715
_cell_measurement_theta_max      29.506
_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_recrystallization_method 
'diffusion of n-pentane in 1,2,3,4-tetrafluorobenzene'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.413
_exptl_crystal_F_000             1924
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.071
_exptl_absorpt_coefficient_mu    3.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7042
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.703
_shelx_estimated_absorpt_T_max   0.780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            86130
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_theta_min         1.622
_diffrn_reflns_theta_max         32.091
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19196
_reflns_number_gt                14185
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0434P)²+6.9523P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         19196
_refine_ls_number_parameters     1142
_refine_ls_number_restraints     8318
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1020
_refine_ls_wR_factor_gt          0.0901
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      0.919
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.002
_refine_diff_density_min         -2.129
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Os Os -1.2165 7.6030 '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'

_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_
_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
Os1 Os 0.04961(2) 0.58252(2) 0.65669(2) 0.01601(4) Uani 1 1 d . . . . .
Os2 Os 0.000000 0.500000 0.500000 0.01458(5) Uani 1 2 d S . P . .
Al1 Al 0.59105(11) 0.30458(10) 0.78386(6) 0.0168(2) Uani 1 1 d . . . . .
Al2 Al 0.66638(11) 0.04984(9) 0.80380(6) 0.0166(2) Uani 1 1 d . . . . .
F1 F 0.6239(2) 0.17591(19) 0.79368(13) 0.0206(5) Uani 1 1 d . . . . .
O2 O -0.0074(3) 0.3518(3) 0.67127(18) 0.0287(7) Uani 1 1 d . . . . .
C1 C 0.0857(4) 0.6443(3) 0.7632(2) 0.0181(7) Uani 1 1 d . . . . .
C2 C 0.0126(4) 0.4349(3) 0.6659(2) 0.0202(8) Uani 1 1 d . . . . .
O1 O 0.1069(3) 0.6788(3) 0.82246(17) 0.0295(7) Uani 1 1 d . . . . .
O3 O 0.3034(3) 0.5302(3) 0.65470(17) 0.0255(6) Uani 1 1 d . . . . .
O4 O 0.0964(3) 0.8015(2) 0.62236(18) 0.0257(6) Uani 1 1 d . . . . .
O5 O -0.2164(3) 0.6137(3) 0.62427(18) 0.0283(7) Uani 1 1 d . . . . .
O6 O -0.2307(3) 0.3759(3) 0.49838(18) 0.0283(7) Uani 1 1 d . . . . .
O7 O 0.1382(3) 0.3076(3) 0.52173(19) 0.0287(7) Uani 1 1 d . . . . .
C3 C 0.2131(4) 0.5507(3) 0.6575(2) 0.0198(8) Uani 1 1 d . . . . .
C4 C 0.0812(4) 0.7226(3) 0.6359(2) 0.0198(8) Uani 1 1 d . . . . .
C5 C -0.1208(4) 0.6029(3) 0.6376(2) 0.0209(8) Uani 1 1 d . . . . .
C6 C -0.1456(3) 0.4197(3) 0.4997(2) 0.0178(7) Uani 1 1 d . . . . .
C7 C 0.0873(3) 0.3779(3) 0.5147(2) 0.0179(7) Uani 1 1 d . . . . .
O1_1 O 0.5476(3) -0.0368(3) 0.75331(17) 0.0305(7) Uani 1 1 d D U . . .
C1_1 C 0.4667(4) -0.1174(3) 0.7487(2) 0.0224(8) Uani 1 1 d D U . . .
C2_1 C 0.5110(4) -0.1840(4) 0.8051(3) 0.0337(10) Uani 1 1 d D U . . .
F1_1 F 0.5019(3) -0.1357(3) 0.87066(16) 0.0392(7) Uani 1 1 d D U . . .
F2_1 F 0.4481(3) -0.2800(2) 0.78583(19) 0.0517(9) Uani 1 1 d D U . . .
F3_1 F 0.6222(3) -0.1985(3) 0.80965(19) 0.0460(8) Uani 1 1 d D U . . .
C3_1 C 0.4390(4) -0.1893(3) 0.6702(2) 0.0285(9) Uani 1 1 d D U . . .
F4_1 F 0.4311(3) -0.1314(2) 0.62118(15) 0.0366(7) Uani 1 1 d D U . . .
F5_1 F 0.5239(3) -0.2517(3) 0.66333(18) 0.0455(8) Uani 1 1 d D U . . .
F6_1 F 0.3379(2) -0.2518(2) 0.65248(16) 0.0338(6) Uani 1 1 d D U . . .
C4_1 C 0.3527(4) -0.0704(4) 0.7623(2) 0.0305(9) Uani 1 1 d D U . . .
F7_1 F 0.2964(3) -0.0352(2) 0.70510(16) 0.0384(7) Uani 1 1 d D U . . .
F8_1 F 0.2777(3) -0.1427(3) 0.77194(18) 0.0419(7) Uani 1 1 d D U . . .
F9_1 F 0.3780(3) 0.0110(3) 0.81981(17) 0.0465(8) Uani 1 1 d D U . . .
O1_2 O 0.6919(3) 0.0454(2) 0.89246(15) 0.0230(6) Uani 1 1 d D U . . .
C1_2 C 0.7430(4) 0.0956(3) 0.9632(2) 0.0221(8) Uani 1 1 d D U . . .
C2_2 C 0.8639(4) 0.1551(4) 0.9699(2) 0.0264(9) Uani 1 1 d D U . . .
F1_2 F 0.9455(2) 0.0882(3) 0.96627(17) 0.0386(7) Uani 1 1 d D U . . .
F2_2 F 0.9011(3) 0.2307(3) 1.03094(15) 0.0397(7) Uani 1 1 d D U . . .
F3_2 F 0.8552(3) 0.2015(2) 0.91394(15) 0.0345(6) Uani 1 1 d D U . . .
C3_2 C 0.6613(4) 0.1771(4) 0.9902(2) 0.0331(10) Uani 1 1 d D U . . .
F4_2 F 0.5510(3) 0.1328(3) 0.96988(19) 0.0471(9) Uani 1 1 d D U . . .
F5_2 F 0.6652(3) 0.2612(3) 0.96203(19) 0.0465(8) Uani 1 1 d D U . . .
F6_2 F 0.6906(3) 0.2115(3) 1.06239(16) 0.0511(9) Uani 1 1 d D U . . .
C4_2 C 0.7601(4) 0.0114(4) 1.0093(3) 0.0367(11) Uani 1 1 d D U . . .
F7_2 F 0.6584(3) -0.0217(3) 1.01937(18) 0.0517(9) Uani 1 1 d D U . . .
F8_2 F 0.8342(3) 0.0511(3) 1.07448(18) 0.0550(10) Uani 1 1 d D U . . .
F9_2 F 0.8015(3) -0.0733(3) 0.9756(2) 0.0508(9) Uani 1 1 d D U . . .
O1_3 O 0.7817(3) 0.0414(2) 0.76457(16) 0.0215(6) Uani 1 1 d D U . . .
C1_3 C 0.8595(4) -0.0150(3) 0.7357(2) 0.0228(8) Uani 1 1 d D U . . .
C2_3 C 0.9740(4) 0.0604(4) 0.7508(3) 0.0289(9) Uani 1 1 d D U . . .
F1_3 F 1.0333(3) 0.0770(3) 0.82064(17) 0.0439(8) Uani 1 1 d D U . . .
F2_3 F 1.0455(3) 0.0194(3) 0.71102(18) 0.0421(8) Uani 1 1 d D U . . .
F3_3 F 0.9497(3) 0.1539(2) 0.7381(2) 0.0432(8) Uani 1 1 d D U . . .
C3_3 C 0.8074(4) -0.0582(4) 0.6521(2) 0.0291(9) Uani 1 1 d D U . . .
F4_3 F 0.6976(3) -0.0976(3) 0.63718(16) 0.0416(8) Uani 1 1 d D U . . .
F5_3 F 0.8126(3) 0.0201(3) 0.61786(16) 0.0425(8) Uani 1 1 d D U . . .
F6_3 F 0.8684(3) -0.1333(3) 0.62330(16) 0.0419(8) Uani 1 1 d D U . . .
C4_3 C 0.8896(4) -0.1103(4) 0.7711(2) 0.0293(9) Uani 1 1 d D U . . .
F7_3 F 0.8040(3) -0.1917(2) 0.74135(19) 0.0462(8) Uani 1 1 d D U . . .
F8_3 F 0.9870(3) -0.1501(3) 0.75891(19) 0.0469(8) Uani 1 1 d D U . . .
F9_3 F 0.8996(3) -0.0855(3) 0.84133(16) 0.0431(8) Uani 1 1 d D U . . .
O1_5 O 0.4895(3) 0.3366(3) 0.83162(17) 0.0283(7) Uani 1 1 d D U . . .
C1_5 C 0.3770(4) 0.3512(3) 0.8311(2) 0.0208(7) Uani 1 1 d D U . . .
C2_5 C 0.3608(5) 0.4713(4) 0.8373(3) 0.0363(11) Uani 1 1 d D U . . .
F1_5 F 0.4049(3) 0.5287(2) 0.90493(17) 0.0496(9) Uani 1 1 d D U . . .
F2_5 F 0.2485(3) 0.4877(3) 0.8164(2) 0.0586(11) Uani 1 1 d D U . . .
F3_5 F 0.4167(4) 0.5086(3) 0.79467(18) 0.0529(10) Uani 1 1 d D U . . .
C3_5 C 0.2893(4) 0.2848(3) 0.7604(2) 0.0233(8) Uani 1 1 d D U . . .
F4_5 F 0.3256(3) 0.1893(2) 0.74115(15) 0.0374(7) Uani 1 1 d D U . . .
F5_5 F 0.2838(2) 0.3309(2) 0.70453(14) 0.0275(6) Uani 1 1 d D U . . .
F6_5 F 0.1815(3) 0.2711(3) 0.76738(17) 0.0419(8) Uani 1 1 d D U . . .
C4_5 C 0.3497(4) 0.3177(4) 0.8977(2) 0.0308(10) Uani 1 1 d D U . . .
F7_5 F 0.3374(4) 0.2123(3) 0.88602(18) 0.0516(9) Uani 1 1 d D U . . .
F8_5 F 0.2514(3) 0.3540(3) 0.91084(18) 0.0513(9) Uani 1 1 d D U . . .
F9_5 F 0.4361(3) 0.3551(3) 0.95720(14) 0.0375(7) Uani 1 1 d D U . . .
O1_6 O 0.5334(3) 0.2962(2) 0.69302(15) 0.0206(6) Uani 1 1 d D U . . .
C1_6 C 0.5463(3) 0.2634(3) 0.6243(2) 0.0218(8) Uani 1 1 d D U . . .
C2_6 C 0.4954(4) 0.3444(4) 0.5799(2) 0.0268(9) Uani 1 1 d D U . . .
F1_6 F 0.3783(3) 0.3339(3) 0.56365(16) 0.0422(8) Uani 1 1 d D U . . .
F2_6 F 0.5269(3) 0.3320(3) 0.51766(15) 0.0391(7) Uani 1 1 d D U . . .
F3_6 F 0.5298(3) 0.4441(2) 0.61768(17) 0.0393(7) Uani 1 1 d D U . . .
C3_6 C 0.6781(4) 0.2593(4) 0.6253(2) 0.0282(9) Uani 1 1 d D U . . .
F4_6 F 0.7326(3) 0.2200(3) 0.67997(15) 0.0365(7) Uani 1 1 d D U . . .
F5_6 F 0.7312(2) 0.3580(2) 0.63569(16) 0.0347(6) Uani 1 1 d D U . . .
F6_6 F 0.6930(3) 0.2003(3) 0.56376(15) 0.0367(7) Uani 1 1 d D U . . .
C4_6 C 0.4783(4) 0.1520(4) 0.5885(2) 0.0316(10) Uani 1 1 d D U . . .
F7_6 F 0.5380(3) 0.0788(2) 0.61716(18) 0.0482(9) Uani 1 1 d D U . . .
F8_6 F 0.4645(3) 0.1245(3) 0.51692(15) 0.0448(8) Uani 1 1 d D U . . .
F9_6 F 0.3735(3) 0.1471(3) 0.60101(18) 0.0489(9) Uani 1 1 d D U . . .
F1_7 F -0.0608(13) 0.1960(13) 0.5450(8) 0.036(3) Uani 0.5 1 d D U P A -1
F2_7 F -0.2015(5) 0.0422(5) 0.4379(3) 0.0359(14) Uani 0.5 1 d D U P A -1
F3_7 F -0.1261(5) -0.1527(4) 0.3983(3) 0.0329(13) Uani 0.5 1 d D U P A -1
F4_7 F 0.0878(13) -0.1934(13) 0.4686(8) 0.031(3) Uani 0.5 1 d D U P A -1
C1_7 C -0.0217(10) 0.1003(11) 0.5255(7) 0.023(2) Uani 0.5 1 d D U P A -1
C2_7 C -0.0951(10) 0.0227(10) 0.4715(7) 0.023(2) Uani 0.5 1 d D U P A -1
C3_7 C -0.0567(10) -0.0770(10) 0.4516(7) 0.021(2) Uani 0.5 1 d D U P A -1
C4_7 C 0.0535(10) -0.0952(12) 0.4876(8) 0.023(2) Uani 0.5 1 d D U P A -1
C5_7 C 0.1272(11) -0.0173(12) 0.5416(8) 0.028(3) Uani 0.5 1 d D U P A -1
H5_7 H 0.203334 -0.031526 0.564812 0.033 Uiso 0.5 1 calc R U P A -1
C6_7 C 0.0894(11) 0.0821(11) 0.5618(8) 0.026(2) Uani 0.5 1 d D U P A -1
H6_7 H 0.138347 0.136566 0.599588 0.031 Uiso 0.5 1 calc R U P A -1
O1_8 O 0.7252(5) 0.3777(5) 0.8215(4) 0.0232(11) Uani 0.828(11) 1 d D U P B 1
C1_8 C 0.7920(5) 0.4721(5) 0.8547(3) 0.0232(9) Uani 0.828(11) 1 d D U P B 1
C2_8 C 0.9225(5) 0.4486(5) 0.8720(4) 0.0335(12) Uani 0.828(11) 1 d D U P B 1
F1_8 F 0.9462(5) 0.4074(4) 0.9310(3) 0.0550(16) Uani 0.828(11) 1 d D U P B 1
F2_8 F 0.9966(5) 0.5363(5) 0.8878(4) 0.0397(13) Uani 0.828(11) 1 d D U P B 1
F3_8 F 0.9436(5) 0.3783(5) 0.8195(4) 0.0537(15) Uani 0.828(11) 1 d D U P B 1
C3_8 C 0.7751(6) 0.5496(5) 0.8031(4) 0.0329(12) Uani 0.828(11) 1 d D U P B 1
F4_8 F 0.6640(5) 0.5434(6) 0.7668(3) 0.0463(14) Uani 0.828(11) 1 d D U P B 1
F5_8 F 0.8361(5) 0.5193(5) 0.7518(3) 0.0481(13) Uani 0.828(11) 1 d D U P B 1
F6_8 F 0.8147(8) 0.6497(5) 0.8371(5) 0.0436(17) Uani 0.828(11) 1 d D U P B 1
C4_8 C 0.7604(6) 0.5252(6) 0.9261(4) 0.0422(14) Uani 0.828(11) 1 d D U P B 1
F7_8 F 0.6569(4) 0.5686(5) 0.9079(4) 0.0611(17) Uani 0.828(11) 1 d D U P B 1
F8_8 F 0.8422(6) 0.6023(6) 0.9681(4) 0.0471(17) Uani 0.828(11) 1 d D U P B 1
F9_8 F 0.7431(8) 0.4563(5) 0.9626(3) 0.070(2) Uani 0.828(11) 1 d D U P B 1
O1_9 O 0.710(3) 0.385(2) 0.820(2) 0.031(5) Uani 0.172(11) 1 d D U P B 2
C1_9 C 0.7824(17) 0.4742(19) 0.8544(10) 0.031(3) Uani 0.172(11) 1 d D U P B 2
C2_9 C 0.9052(18) 0.4494(18) 0.8929(12) 0.042(3) Uani 0.172(11) 1 d D U P B 2
F1_9 F 0.895(2) 0.4275(18) 0.9556(11) 0.051(5) Uani 0.172(11) 1 d D U P B 2
F2_9 F 0.984(3) 0.534(2) 0.9060(18) 0.046(6) Uani 0.172(11) 1 d D U P B 2
F3_9 F 0.943(2) 0.370(2) 0.8518(15) 0.049(5) Uani 0.172(11) 1 d D U P B 2
C3_9 C 0.799(2) 0.541(2) 0.7997(12) 0.041(3) Uani 0.172(11) 1 d D U P B 2
F4_9 F 0.697(2) 0.542(3) 0.7543(15) 0.047(5) Uani 0.172(11) 1 d D U P B 2
F5_9 F 0.878(2) 0.495(2) 0.7665(16) 0.059(5) Uani 0.172(11) 1 d D U P B 2
F6_9 F 0.839(4) 0.642(2) 0.833(2) 0.039(5) Uani 0.172(11) 1 d D U P B 2
C4_9 C 0.7300(19) 0.5441(18) 0.9124(12) 0.040(3) Uani 0.172(11) 1 d D U P B 2
F7_9 F 0.647(2) 0.594(2) 0.8757(16) 0.069(6) Uani 0.172(11) 1 d D U P B 2
F8_9 F 0.811(3) 0.617(2) 0.9598(17) 0.044(6) Uani 0.172(11) 1 d D U P B 2
F9_9 F 0.689(2) 0.4850(17) 0.9499(13) 0.039(4) Uani 0.172(11) 1 d D U P B 2


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
Os1 C4 1.980(4) . ?
Os1 C1 1.986(4) . ?
Os1 C3 1.990(4) . ?
Os1 C2 1.996(4) . ?
Os1 C5 1.997(4) . ?
Os1 Os2 2.9106(7) . ?
Os2 C7 1.962(4) . ?
Os2 C7 1.962(4) 2_566 ?
Os2 C6 1.965(4) 2_566 ?
Os2 C6 1.965(4) . ?
Al1 O1_9 1.61(3) . ?
Al1 O1_5 1.701(3) . ?
Al1 O1_8 1.715(6) . ?
Al1 O1_6 1.716(3) . ?
Al1 F1 1.767(3) . ?
Al2 O1_2 1.697(3) . ?
Al2 O1_1 1.702(3) . ?
Al2 O1_3 1.712(3) . ?
Al2 F1 1.767(3) . ?
O2 C2 1.123(5) . ?
C1 O1 1.106(5) . ?
O3 C3 1.122(5) . ?
O4 C4 1.127(5) . ?
O5 C5 1.119(5) . ?
O6 C6 1.123(5) . ?
O7 C7 1.128(5) . ?
O1_1 C1_1 1.355(5) . ?
C1_1 C2_1 1.551(6) . ?
C1_1 C3_1 1.556(5) . ?
C1_1 C4_1 1.559(6) . ?
C2_1 F3_1 1.320(6) . ?
C2_1 F1_1 1.327(6) . ?
C2_1 F2_1 1.345(5) . ?
C3_1 F4_1 1.327(5) . ?
C3_1 F5_1 1.330(5) . ?
C3_1 F6_1 1.337(5) . ?
C4_1 F9_1 1.322(5) . ?
C4_1 F8_1 1.332(5) . ?
C4_1 F7_1 1.337(5) . ?
O1_2 C1_2 1.363(5) . ?
C1_2 C4_2 1.549(6) . ?
C1_2 C2_2 1.552(6) . ?
C1_2 C3_2 1.554(6) . ?
C2_2 F2_2 1.328(5) . ?
C2_2 F1_2 1.329(5) . ?
C2_2 F3_2 1.343(5) . ?
C3_2 F5_2 1.326(6) . ?
C3_2 F4_2 1.328(5) . ?
C3_2 F6_2 1.333(5) . ?
C4_2 F9_2 1.327(6) . ?
C4_2 F7_2 1.329(6) . ?
C4_2 F8_2 1.335(5) . ?
O1_3 C1_3 1.352(5) . ?
C1_3 C4_3 1.556(6) . ?
C1_3 C2_3 1.558(6) . ?
C1_3 C3_3 1.560(6) . ?
C2_3 F3_3 1.318(5) . ?
C2_3 F2_3 1.331(5) . ?
C2_3 F1_3 1.338(5) . ?
C3_3 F4_3 1.310(5) . ?
C3_3 F5_3 1.337(5) . ?
C3_3 F6_3 1.342(5) . ?
C4_3 F9_3 1.311(5) . ?
C4_3 F8_3 1.334(5) . ?
C4_3 F7_3 1.348(6) . ?
O1_5 C1_5 1.349(5) . ?
C1_5 C4_5 1.553(6) . ?
C1_5 C3_5 1.556(5) . ?
C1_5 C2_5 1.557(6) . ?
C2_5 F1_5 1.328(5) . ?
C2_5 F3_5 1.332(6) . ?
C2_5 F2_5 1.332(6) . ?
C3_5 F6_5 1.320(5) . ?
C3_5 F4_5 1.332(5) . ?
C3_5 F5_5 1.343(5) . ?
C4_5 F9_5 1.327(5) . ?
C4_5 F7_5 1.327(6) . ?
C4_5 F8_5 1.334(5) . ?
O1_6 C1_6 1.361(4) . ?
C1_6 C4_6 1.546(6) . ?
C1_6 C2_6 1.555(6) . ?
C1_6 C3_6 1.555(6) . ?
C2_6 F3_6 1.327(5) . ?
C2_6 F2_6 1.333(5) . ?
C2_6 F1_6 1.335(5) . ?
C3_6 F4_6 1.323(5) . ?
C3_6 F6_6 1.329(5) . ?
C3_6 F5_6 1.347(5) . ?
C4_6 F9_6 1.319(5) . ?
C4_6 F8_6 1.331(5) . ?
C4_6 F7_6 1.345(6) . ?
F1_7 C1_7 1.350(11) . ?
F2_7 C2_7 1.334(10) . ?
F3_7 C3_7 1.334(10) . ?
F4_7 C4_7 1.352(11) . ?
C1_7 C2_7 1.372(10) . ?
C1_7 C6_7 1.390(11) . ?
C2_7 C3_7 1.393(10) . ?
C3_7 C4_7 1.380(10) . ?
C4_7 C5_7 1.375(10) . ?
C5_7 C6_7 1.388(11) . ?
C5_7 H5_7 0.9500 . ?
C6_7 H6_7 0.9500 . ?
O1_8 C1_8 1.360(6) . ?
C1_8 C4_8 1.551(7) . ?
C1_8 C2_8 1.555(7) . ?
C1_8 C3_8 1.558(7) . ?
C2_8 F3_8 1.293(7) . ?
C2_8 F2_8 1.331(6) . ?
C2_8 F1_8 1.349(7) . ?
C3_8 F4_8 1.322(7) . ?
C3_8 F6_8 1.324(7) . ?
C3_8 F5_8 1.370(7) . ?
C4_8 F9_8 1.294(7) . ?
C4_8 F8_8 1.331(7) . ?
C4_8 F7_8 1.370(8) . ?
O1_9 C1_9 1.351(14) . ?
C1_9 C2_9 1.548(12) . ?
C1_9 C4_9 1.556(12) . ?
C1_9 C3_9 1.558(13) . ?
C2_9 F3_9 1.326(13) . ?
C2_9 F1_9 1.345(13) . ?
C2_9 F2_9 1.347(13) . ?
C3_9 F4_9 1.318(13) . ?
C3_9 F6_9 1.330(13) . ?
C3_9 F5_9 1.346(13) . ?
C4_9 F9_9 1.319(13) . ?
C4_9 F8_9 1.329(13) . ?
C4_9 F7_9 1.343(13) . ?

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
C4 Os1 C1 92.69(16) . . ?
C4 Os1 C3 90.63(17) . . ?
C1 Os1 C3 94.67(16) . . ?
C4 Os1 C2 173.74(16) . . ?
C1 Os1 C2 93.56(16) . . ?
C3 Os1 C2 89.28(17) . . ?
C4 Os1 C5 89.25(18) . . ?
C1 Os1 C5 95.19(17) . . ?
C3 Os1 C5 170.14(16) . . ?
C2 Os1 C5 89.77(18) . . ?
C4 Os1 Os2 85.11(11) . . ?
C1 Os1 Os2 177.78(12) . . ?
C3 Os1 Os2 85.07(11) . . ?
C2 Os1 Os2 88.64(12) . . ?
C5 Os1 Os2 85.10(12) . . ?
C7 Os2 C7 180.0 . 2_566 ?
C7 Os2 C6 89.62(17) . 2_566 ?
C7 Os2 C6 90.38(17) 2_566 2_566 ?
C7 Os2 C6 90.38(17) . . ?
C7 Os2 C6 89.62(17) 2_566 . ?
C6 Os2 C6 180.0 2_566 . ?
C7 Os2 Os1 89.80(12) . 2_566 ?
C7 Os2 Os1 90.20(12) 2_566 2_566 ?
C6 Os2 Os1 90.58(11) 2_566 2_566 ?
C6 Os2 Os1 89.42(11) . 2_566 ?
C7 Os2 Os1 90.20(12) . . ?
C7 Os2 Os1 89.80(12) 2_566 . ?
C6 Os2 Os1 89.42(11) 2_566 . ?
C6 Os2 Os1 90.58(11) . . ?
Os1 Os2 Os1 180.0 2_566 . ?
O1_9 Al1 O1_5 110.3(14) . . ?
O1_5 Al1 O1_8 114.4(3) . . ?
O1_9 Al1 O1_6 114.3(16) . . ?
O1_5 Al1 O1_6 111.05(16) . . ?
O1_8 Al1 O1_6 115.4(3) . . ?
O1_9 Al1 F1 107.8(14) . . ?
O1_5 Al1 F1 105.14(16) . . ?
O1_8 Al1 F1 102.0(3) . . ?
O1_6 Al1 F1 107.69(14) . . ?
O1_2 Al2 O1_1 109.86(16) . . ?
O1_2 Al2 O1_3 118.39(16) . . ?
O1_1 Al2 O1_3 112.57(17) . . ?
O1_2 Al2 F1 109.68(14) . . ?
O1_1 Al2 F1 104.06(16) . . ?
O1_3 Al2 F1 100.93(14) . . ?
Al2 F1 Al1 176.26(17) . . ?
O1 C1 Os1 179.3(4) . . ?
O2 C2 Os1 179.5(4) . . ?
O3 C3 Os1 176.8(4) . . ?
O4 C4 Os1 177.9(4) . . ?
O5 C5 Os1 177.4(4) . . ?
O6 C6 Os2 177.8(4) . . ?
O7 C7 Os2 178.4(4) . . ?
C1_1 O1_1 Al2 149.0(3) . . ?
O1_1 C1_1 C2_1 112.0(3) . . ?
O1_1 C1_1 C3_1 107.5(3) . . ?
C2_1 C1_1 C3_1 110.1(3) . . ?
O1_1 C1_1 C4_1 109.2(4) . . ?
C2_1 C1_1 C4_1 108.9(4) . . ?
C3_1 C1_1 C4_1 109.2(3) . . ?
F3_1 C2_1 F1_1 108.1(4) . . ?
F3_1 C2_1 F2_1 108.5(4) . . ?
F1_1 C2_1 F2_1 107.7(4) . . ?
F3_1 C2_1 C1_1 110.2(4) . . ?
F1_1 C2_1 C1_1 111.4(4) . . ?
F2_1 C2_1 C1_1 110.8(4) . . ?
F4_1 C3_1 F5_1 107.4(4) . . ?
F4_1 C3_1 F6_1 107.1(4) . . ?
F5_1 C3_1 F6_1 107.9(4) . . ?
F4_1 C3_1 C1_1 111.4(3) . . ?
F5_1 C3_1 C1_1 110.3(4) . . ?
F6_1 C3_1 C1_1 112.5(4) . . ?
F9_1 C4_1 F8_1 108.8(4) . . ?
F9_1 C4_1 F7_1 107.8(4) . . ?
F8_1 C4_1 F7_1 106.8(4) . . ?
F9_1 C4_1 C1_1 110.7(4) . . ?
F8_1 C4_1 C1_1 112.2(4) . . ?
F7_1 C4_1 C1_1 110.5(4) . . ?
C1_2 O1_2 Al2 147.1(3) . . ?
O1_2 C1_2 C4_2 108.9(4) . . ?
O1_2 C1_2 C2_2 110.2(3) . . ?
C4_2 C1_2 C2_2 109.5(3) . . ?
O1_2 C1_2 C3_2 108.7(3) . . ?
C4_2 C1_2 C3_2 110.1(4) . . ?
C2_2 C1_2 C3_2 109.4(4) . . ?
F2_2 C2_2 F1_2 108.5(4) . . ?
F2_2 C2_2 F3_2 107.7(4) . . ?
F1_2 C2_2 F3_2 106.8(4) . . ?
F2_2 C2_2 C1_2 112.9(3) . . ?
F1_2 C2_2 C1_2 111.5(4) . . ?
F3_2 C2_2 C1_2 109.1(3) . . ?
F5_2 C3_2 F4_2 107.9(4) . . ?
F5_2 C3_2 F6_2 108.0(4) . . ?
F4_2 C3_2 F6_2 107.6(4) . . ?
F5_2 C3_2 C1_2 110.7(4) . . ?
F4_2 C3_2 C1_2 110.2(4) . . ?
F6_2 C3_2 C1_2 112.3(4) . . ?
F9_2 C4_2 F7_2 107.4(4) . . ?
F9_2 C4_2 F8_2 108.7(4) . . ?
F7_2 C4_2 F8_2 108.1(4) . . ?
F9_2 C4_2 C1_2 110.5(4) . . ?
F7_2 C4_2 C1_2 110.7(4) . . ?
F8_2 C4_2 C1_2 111.3(4) . . ?
C1_3 O1_3 Al2 151.4(3) . . ?
O1_3 C1_3 C4_3 111.1(3) . . ?
O1_3 C1_3 C2_3 108.1(3) . . ?
C4_3 C1_3 C2_3 108.7(3) . . ?
O1_3 C1_3 C3_3 109.7(3) . . ?
C4_3 C1_3 C3_3 109.2(3) . . ?
C2_3 C1_3 C3_3 110.1(3) . . ?
F3_3 C2_3 F2_3 109.0(4) . . ?
F3_3 C2_3 F1_3 107.4(4) . . ?
F2_3 C2_3 F1_3 107.1(4) . . ?
F3_3 C2_3 C1_3 110.8(4) . . ?
F2_3 C2_3 C1_3 112.3(4) . . ?
F1_3 C2_3 C1_3 110.0(4) . . ?
F4_3 C3_3 F5_3 108.5(4) . . ?
F4_3 C3_3 F6_3 108.8(4) . . ?
F5_3 C3_3 F6_3 105.8(4) . . ?
F4_3 C3_3 C1_3 111.2(4) . . ?
F5_3 C3_3 C1_3 110.2(4) . . ?
F6_3 C3_3 C1_3 112.1(4) . . ?
F9_3 C4_3 F8_3 109.0(4) . . ?
F9_3 C4_3 F7_3 107.3(4) . . ?
F8_3 C4_3 F7_3 105.1(4) . . ?
F9_3 C4_3 C1_3 112.5(3) . . ?
F8_3 C4_3 C1_3 112.6(4) . . ?
F7_3 C4_3 C1_3 110.0(4) . . ?
C1_5 O1_5 Al1 148.5(3) . . ?
O1_5 C1_5 C4_5 108.6(3) . . ?
O1_5 C1_5 C3_5 112.3(3) . . ?
C4_5 C1_5 C3_5 109.0(3) . . ?
O1_5 C1_5 C2_5 108.9(4) . . ?
C4_5 C1_5 C2_5 109.2(4) . . ?
C3_5 C1_5 C2_5 108.7(3) . . ?
F1_5 C2_5 F3_5 107.7(4) . . ?
F1_5 C2_5 F2_5 108.3(4) . . ?
F3_5 C2_5 F2_5 107.3(4) . . ?
F1_5 C2_5 C1_5 111.5(4) . . ?
F3_5 C2_5 C1_5 109.5(4) . . ?
F2_5 C2_5 C1_5 112.3(4) . . ?
F6_5 C3_5 F4_5 108.4(4) . . ?
F6_5 C3_5 F5_5 107.3(4) . . ?
F4_5 C3_5 F5_5 106.6(3) . . ?
F6_5 C3_5 C1_5 113.1(3) . . ?
F4_5 C3_5 C1_5 109.6(3) . . ?
F5_5 C3_5 C1_5 111.5(3) . . ?
F9_5 C4_5 F7_5 107.8(4) . . ?
F9_5 C4_5 F8_5 107.8(4) . . ?
F7_5 C4_5 F8_5 108.3(4) . . ?
F9_5 C4_5 C1_5 111.1(4) . . ?
F7_5 C4_5 C1_5 110.3(3) . . ?
F8_5 C4_5 C1_5 111.6(4) . . ?
C1_6 O1_6 Al1 146.7(3) . . ?
O1_6 C1_6 C4_6 109.3(3) . . ?
O1_6 C1_6 C2_6 108.4(3) . . ?
C4_6 C1_6 C2_6 109.6(3) . . ?
O1_6 C1_6 C3_6 110.9(3) . . ?
C4_6 C1_6 C3_6 110.0(3) . . ?
C2_6 C1_6 C3_6 108.6(3) . . ?
F3_6 C2_6 F2_6 108.0(4) . . ?
F3_6 C2_6 F1_6 106.3(4) . . ?
F2_6 C2_6 F1_6 107.6(3) . . ?
F3_6 C2_6 C1_6 111.4(3) . . ?
F2_6 C2_6 C1_6 112.3(4) . . ?
F1_6 C2_6 C1_6 110.9(4) . . ?
F4_6 C3_6 F6_6 108.8(4) . . ?
F4_6 C3_6 F5_6 107.0(4) . . ?
F6_6 C3_6 F5_6 108.0(4) . . ?
F4_6 C3_6 C1_6 109.9(3) . . ?
F6_6 C3_6 C1_6 112.4(4) . . ?
F5_6 C3_6 C1_6 110.7(4) . . ?
F9_6 C4_6 F8_6 108.0(4) . . ?
F9_6 C4_6 F7_6 107.9(4) . . ?
F8_6 C4_6 F7_6 107.6(4) . . ?
F9_6 C4_6 C1_6 111.1(4) . . ?
F8_6 C4_6 C1_6 112.9(4) . . ?
F7_6 C4_6 C1_6 109.0(4) . . ?
F1_7 C1_7 C2_7 118.5(10) . . ?
F1_7 C1_7 C6_7 119.4(10) . . ?
C2_7 C1_7 C6_7 122.1(9) . . ?
F2_7 C2_7 C1_7 120.8(9) . . ?
F2_7 C2_7 C3_7 120.1(10) . . ?
C1_7 C2_7 C3_7 119.1(8) . . ?
F3_7 C3_7 C4_7 121.3(8) . . ?
F3_7 C3_7 C2_7 119.9(9) . . ?
C4_7 C3_7 C2_7 118.9(8) . . ?
F4_7 C4_7 C5_7 120.2(10) . . ?
F4_7 C4_7 C3_7 117.8(10) . . ?
C5_7 C4_7 C3_7 122.0(9) . . ?
C4_7 C5_7 C6_7 119.4(9) . . ?
C4_7 C5_7 H5_7 120.3 . . ?
C6_7 C5_7 H5_7 120.3 . . ?
C5_7 C6_7 C1_7 118.5(9) . . ?
C5_7 C6_7 H6_7 120.8 . . ?
C1_7 C6_7 H6_7 120.8 . . ?
C1_8 O1_8 Al1 151.0(5) . . ?
O1_8 C1_8 C4_8 111.2(5) . . ?
O1_8 C1_8 C2_8 107.5(5) . . ?
C4_8 C1_8 C2_8 109.8(5) . . ?
O1_8 C1_8 C3_8 110.4(5) . . ?
C4_8 C1_8 C3_8 109.1(5) . . ?
C2_8 C1_8 C3_8 108.7(5) . . ?
F3_8 C2_8 F2_8 110.2(6) . . ?
F3_8 C2_8 F1_8 106.5(5) . . ?
F2_8 C2_8 F1_8 106.5(5) . . ?
F3_8 C2_8 C1_8 111.7(5) . . ?
F2_8 C2_8 C1_8 112.5(5) . . ?
F1_8 C2_8 C1_8 109.1(5) . . ?
F4_8 C3_8 F6_8 110.2(6) . . ?
F4_8 C3_8 F5_8 105.9(5) . . ?
F6_8 C3_8 F5_8 107.0(6) . . ?
F4_8 C3_8 C1_8 111.2(5) . . ?
F6_8 C3_8 C1_8 113.3(6) . . ?
F5_8 C3_8 C1_8 108.9(5) . . ?
F9_8 C4_8 F8_8 109.5(6) . . ?
F9_8 C4_8 F7_8 106.9(6) . . ?
F8_8 C4_8 F7_8 108.5(6) . . ?
F9_8 C4_8 C1_8 111.8(5) . . ?
F8_8 C4_8 C1_8 112.0(5) . . ?
F7_8 C4_8 C1_8 108.0(5) . . ?
C1_9 O1_9 Al1 161(3) . . ?
O1_9 C1_9 C2_9 111.9(17) . . ?
O1_9 C1_9 C4_9 110.0(17) . . ?
C2_9 C1_9 C4_9 108.4(12) . . ?
O1_9 C1_9 C3_9 110.9(18) . . ?
C2_9 C1_9 C3_9 107.5(13) . . ?
C4_9 C1_9 C3_9 108.0(13) . . ?
F3_9 C2_9 F1_9 112.1(16) . . ?
F3_9 C2_9 F2_9 106.0(17) . . ?
F1_9 C2_9 F2_9 110.6(17) . . ?
F3_9 C2_9 C1_9 111.9(15) . . ?
F1_9 C2_9 C1_9 106.3(14) . . ?
F2_9 C2_9 C1_9 110.0(16) . . ?
F4_9 C3_9 F6_9 106.7(18) . . ?
F4_9 C3_9 F5_9 113.2(18) . . ?
F6_9 C3_9 F5_9 110.5(18) . . ?
F4_9 C3_9 C1_9 109.0(16) . . ?
F6_9 C3_9 C1_9 111.6(18) . . ?
F5_9 C3_9 C1_9 105.9(15) . . ?
F9_9 C4_9 F8_9 107.1(17) . . ?
F9_9 C4_9 F7_9 113.2(18) . . ?
F8_9 C4_9 F7_9 108.5(18) . . ?
F9_9 C4_9 C1_9 110.6(15) . . ?
F8_9 C4_9 C1_9 111.5(17) . . ?
F7_9 C4_9 C1_9 106.0(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1_2 Al2 O1_1 C1_1 -10.1(7) . . . . ?
O1_3 Al2 O1_1 C1_1 124.1(6) . . . . ?
F1 Al2 O1_1 C1_1 -127.5(6) . . . . ?
Al2 O1_1 C1_1 C2_1 -24.6(8) . . . . ?
Al2 O1_1 C1_1 C3_1 -145.7(5) . . . . ?
Al2 O1_1 C1_1 C4_1 96.0(7) . . . . ?
O1_1 C1_1 C2_1 F3_1 -40.8(5) . . . . ?
C3_1 C1_1 C2_1 F3_1 78.7(5) . . . . ?
C4_1 C1_1 C2_1 F3_1 -161.6(4) . . . . ?
O1_1 C1_1 C2_1 F1_1 79.2(5) . . . . ?
C3_1 C1_1 C2_1 F1_1 -161.2(4) . . . . ?
C4_1 C1_1 C2_1 F1_1 -41.6(5) . . . . ?
O1_1 C1_1 C2_1 F2_1 -160.9(4) . . . . ?
C3_1 C1_1 C2_1 F2_1 -41.3(5) . . . . ?
C4_1 C1_1 C2_1 F2_1 78.3(5) . . . . ?
O1_1 C1_1 C3_1 F4_1 -41.2(5) . . . . ?
C2_1 C1_1 C3_1 F4_1 -163.5(4) . . . . ?
C4_1 C1_1 C3_1 F4_1 77.1(4) . . . . ?
O1_1 C1_1 C3_1 F5_1 78.0(5) . . . . ?
C2_1 C1_1 C3_1 F5_1 -44.3(5) . . . . ?
C4_1 C1_1 C3_1 F5_1 -163.7(4) . . . . ?
O1_1 C1_1 C3_1 F6_1 -161.5(4) . . . . ?
C2_1 C1_1 C3_1 F6_1 76.2(5) . . . . ?
C4_1 C1_1 C3_1 F6_1 -43.2(5) . . . . ?
O1_1 C1_1 C4_1 F9_1 -46.6(5) . . . . ?
C2_1 C1_1 C4_1 F9_1 75.9(5) . . . . ?
C3_1 C1_1 C4_1 F9_1 -163.8(4) . . . . ?
O1_1 C1_1 C4_1 F8_1 -168.3(3) . . . . ?
C2_1 C1_1 C4_1 F8_1 -45.8(5) . . . . ?
C3_1 C1_1 C4_1 F8_1 74.5(4) . . . . ?
O1_1 C1_1 C4_1 F7_1 72.7(4) . . . . ?
C2_1 C1_1 C4_1 F7_1 -164.8(3) . . . . ?
C3_1 C1_1 C4_1 F7_1 -44.6(5) . . . . ?
O1_1 Al2 O1_2 C1_2 -159.2(5) . . . . ?
O1_3 Al2 O1_2 C1_2 69.6(6) . . . . ?
F1 Al2 O1_2 C1_2 -45.4(6) . . . . ?
Al2 O1_2 C1_2 C4_2 -158.5(4) . . . . ?
Al2 O1_2 C1_2 C2_2 -38.3(7) . . . . ?
Al2 O1_2 C1_2 C3_2 81.6(6) . . . . ?
O1_2 C1_2 C2_2 F2_2 160.3(4) . . . . ?
C4_2 C1_2 C2_2 F2_2 -79.9(5) . . . . ?
C3_2 C1_2 C2_2 F2_2 40.8(5) . . . . ?
O1_2 C1_2 C2_2 F1_2 -77.2(4) . . . . ?
C4_2 C1_2 C2_2 F1_2 42.6(5) . . . . ?
C3_2 C1_2 C2_2 F1_2 163.3(3) . . . . ?
O1_2 C1_2 C2_2 F3_2 40.6(5) . . . . ?
C4_2 C1_2 C2_2 F3_2 160.4(4) . . . . ?
C3_2 C1_2 C2_2 F3_2 -78.9(4) . . . . ?
O1_2 C1_2 C3_2 F5_2 -73.8(5) . . . . ?
C4_2 C1_2 C3_2 F5_2 167.0(4) . . . . ?
C2_2 C1_2 C3_2 F5_2 46.6(5) . . . . ?
O1_2 C1_2 C3_2 F4_2 45.5(5) . . . . ?
C4_2 C1_2 C3_2 F4_2 -73.7(5) . . . . ?
C2_2 C1_2 C3_2 F4_2 165.9(4) . . . . ?
O1_2 C1_2 C3_2 F6_2 165.5(4) . . . . ?
C4_2 C1_2 C3_2 F6_2 46.3(5) . . . . ?
C2_2 C1_2 C3_2 F6_2 -74.1(5) . . . . ?
O1_2 C1_2 C4_2 F9_2 43.9(5) . . . . ?
C2_2 C1_2 C4_2 F9_2 -76.7(5) . . . . ?
C3_2 C1_2 C4_2 F9_2 163.0(4) . . . . ?
O1_2 C1_2 C4_2 F7_2 -74.9(5) . . . . ?
C2_2 C1_2 C4_2 F7_2 164.5(4) . . . . ?
C3_2 C1_2 C4_2 F7_2 44.2(5) . . . . ?
O1_2 C1_2 C4_2 F8_2 164.8(4) . . . . ?
C2_2 C1_2 C4_2 F8_2 44.2(5) . . . . ?
C3_2 C1_2 C4_2 F8_2 -76.1(5) . . . . ?
O1_2 Al2 O1_3 C1_3 75.4(6) . . . . ?
O1_1 Al2 O1_3 C1_3 -54.6(6) . . . . ?
F1 Al2 O1_3 C1_3 -165.0(6) . . . . ?
Al2 O1_3 C1_3 C4_3 -30.7(7) . . . . ?
Al2 O1_3 C1_3 C2_3 -149.9(5) . . . . ?
Al2 O1_3 C1_3 C3_3 90.1(6) . . . . ?
O1_3 C1_3 C2_3 F3_3 -43.8(5) . . . . ?
C4_3 C1_3 C2_3 F3_3 -164.5(4) . . . . ?
C3_3 C1_3 C2_3 F3_3 76.0(4) . . . . ?
O1_3 C1_3 C2_3 F2_3 -166.0(4) . . . . ?
C4_3 C1_3 C2_3 F2_3 73.3(5) . . . . ?
C3_3 C1_3 C2_3 F2_3 -46.2(5) . . . . ?
O1_3 C1_3 C2_3 F1_3 74.9(4) . . . . ?
C4_3 C1_3 C2_3 F1_3 -45.8(4) . . . . ?
C3_3 C1_3 C2_3 F1_3 -165.3(3) . . . . ?
O1_3 C1_3 C3_3 F4_3 -44.2(5) . . . . ?
C4_3 C1_3 C3_3 F4_3 77.7(5) . . . . ?
C2_3 C1_3 C3_3 F4_3 -163.1(4) . . . . ?
O1_3 C1_3 C3_3 F5_3 76.1(4) . . . . ?
C4_3 C1_3 C3_3 F5_3 -162.0(4) . . . . ?
C2_3 C1_3 C3_3 F5_3 -42.8(5) . . . . ?
O1_3 C1_3 C3_3 F6_3 -166.3(4) . . . . ?
C4_3 C1_3 C3_3 F6_3 -44.4(5) . . . . ?
C2_3 C1_3 C3_3 F6_3 74.8(5) . . . . ?
O1_3 C1_3 C4_3 F9_3 -39.6(5) . . . . ?
C2_3 C1_3 C4_3 F9_3 79.3(5) . . . . ?
C3_3 C1_3 C4_3 F9_3 -160.7(4) . . . . ?
O1_3 C1_3 C4_3 F8_3 -163.2(4) . . . . ?
C2_3 C1_3 C4_3 F8_3 -44.3(5) . . . . ?
C3_3 C1_3 C4_3 F8_3 75.7(5) . . . . ?
O1_3 C1_3 C4_3 F7_3 79.9(4) . . . . ?
C2_3 C1_3 C4_3 F7_3 -161.2(4) . . . . ?
C3_3 C1_3 C4_3 F7_3 -41.2(5) . . . . ?
O1_9 Al1 O1_5 C1_5 136.8(17) . . . . ?
O1_8 Al1 O1_5 C1_5 141.7(6) . . . . ?
O1_6 Al1 O1_5 C1_5 8.9(7) . . . . ?
F1 Al1 O1_5 C1_5 -107.2(6) . . . . ?
Al1 O1_5 C1_5 C4_5 147.0(5) . . . . ?
Al1 O1_5 C1_5 C3_5 26.4(8) . . . . ?
Al1 O1_5 C1_5 C2_5 -94.1(6) . . . . ?
O1_5 C1_5 C2_5 F1_5 -76.5(5) . . . . ?
C4_5 C1_5 C2_5 F1_5 42.0(6) . . . . ?
C3_5 C1_5 C2_5 F1_5 160.9(4) . . . . ?
O1_5 C1_5 C2_5 F3_5 42.7(5) . . . . ?
C4_5 C1_5 C2_5 F3_5 161.2(4) . . . . ?
C3_5 C1_5 C2_5 F3_5 -80.0(4) . . . . ?
O1_5 C1_5 C2_5 F2_5 161.8(4) . . . . ?
C4_5 C1_5 C2_5 F2_5 -79.7(5) . . . . ?
C3_5 C1_5 C2_5 F2_5 39.2(5) . . . . ?
O1_5 C1_5 C3_5 F6_5 160.2(4) . . . . ?
C4_5 C1_5 C3_5 F6_5 39.8(5) . . . . ?
C2_5 C1_5 C3_5 F6_5 -79.2(5) . . . . ?
O1_5 C1_5 C3_5 F4_5 39.1(5) . . . . ?
C4_5 C1_5 C3_5 F4_5 -81.3(4) . . . . ?
C2_5 C1_5 C3_5 F4_5 159.7(4) . . . . ?
O1_5 C1_5 C3_5 F5_5 -78.7(4) . . . . ?
C4_5 C1_5 C3_5 F5_5 160.9(3) . . . . ?
C2_5 C1_5 C3_5 F5_5 41.9(5) . . . . ?
O1_5 C1_5 C4_5 F9_5 44.3(5) . . . . ?
C3_5 C1_5 C4_5 F9_5 166.9(4) . . . . ?
C2_5 C1_5 C4_5 F9_5 -74.4(5) . . . . ?
O1_5 C1_5 C4_5 F7_5 -75.1(5) . . . . ?
C3_5 C1_5 C4_5 F7_5 47.5(5) . . . . ?
C2_5 C1_5 C4_5 F7_5 166.2(4) . . . . ?
O1_5 C1_5 C4_5 F8_5 164.5(4) . . . . ?
C3_5 C1_5 C4_5 F8_5 -72.8(5) . . . . ?
C2_5 C1_5 C4_5 F8_5 45.8(5) . . . . ?
O1_9 Al1 O1_6 C1_6 68.4(16) . . . . ?
O1_5 Al1 O1_6 C1_6 -166.0(5) . . . . ?
O1_8 Al1 O1_6 C1_6 61.7(6) . . . . ?
F1 Al1 O1_6 C1_6 -51.3(5) . . . . ?
Al1 O1_6 C1_6 C4_6 95.0(5) . . . . ?
Al1 O1_6 C1_6 C2_6 -145.5(4) . . . . ?
Al1 O1_6 C1_6 C3_6 -26.3(7) . . . . ?
O1_6 C1_6 C2_6 F3_6 44.9(5) . . . . ?
C4_6 C1_6 C2_6 F3_6 164.2(4) . . . . ?
C3_6 C1_6 C2_6 F3_6 -75.6(4) . . . . ?
O1_6 C1_6 C2_6 F2_6 166.3(4) . . . . ?
C4_6 C1_6 C2_6 F2_6 -74.4(4) . . . . ?
C3_6 C1_6 C2_6 F2_6 45.7(5) . . . . ?
O1_6 C1_6 C2_6 F1_6 -73.3(4) . . . . ?
C4_6 C1_6 C2_6 F1_6 46.0(5) . . . . ?
C3_6 C1_6 C2_6 F1_6 166.1(3) . . . . ?
O1_6 C1_6 C3_6 F4_6 40.8(5) . . . . ?
C4_6 C1_6 C3_6 F4_6 -80.2(4) . . . . ?
C2_6 C1_6 C3_6 F4_6 159.8(4) . . . . ?
O1_6 C1_6 C3_6 F6_6 162.0(4) . . . . ?
C4_6 C1_6 C3_6 F6_6 41.0(5) . . . . ?
C2_6 C1_6 C3_6 F6_6 -78.9(4) . . . . ?
O1_6 C1_6 C3_6 F5_6 -77.2(4) . . . . ?
C4_6 C1_6 C3_6 F5_6 161.8(3) . . . . ?
C2_6 C1_6 C3_6 F5_6 41.9(4) . . . . ?
O1_6 C1_6 C4_6 F9_6 44.3(5) . . . . ?
C2_6 C1_6 C4_6 F9_6 -74.4(5) . . . . ?
C3_6 C1_6 C4_6 F9_6 166.2(4) . . . . ?
O1_6 C1_6 C4_6 F8_6 165.9(4) . . . . ?
C2_6 C1_6 C4_6 F8_6 47.2(5) . . . . ?
C3_6 C1_6 C4_6 F8_6 -72.1(5) . . . . ?
O1_6 C1_6 C4_6 F7_6 -74.6(4) . . . . ?
C2_6 C1_6 C4_6 F7_6 166.7(3) . . . . ?
C3_6 C1_6 C4_6 F7_6 47.4(5) . . . . ?
F1_7 C1_7 C2_7 F2_7 1.6(15) . . . . ?
C6_7 C1_7 C2_7 F2_7 179.6(10) . . . . ?
F1_7 C1_7 C2_7 C3_7 -178.9(9) . . . . ?
C6_7 C1_7 C2_7 C3_7 -0.9(15) . . . . ?
F2_7 C2_7 C3_7 F3_7 0.7(15) . . . . ?
C1_7 C2_7 C3_7 F3_7 -178.8(10) . . . . ?
F2_7 C2_7 C3_7 C4_7 -179.6(10) . . . . ?
C1_7 C2_7 C3_7 C4_7 0.9(15) . . . . ?
F3_7 C3_7 C4_7 F4_7 -1.8(16) . . . . ?
C2_7 C3_7 C4_7 F4_7 178.4(10) . . . . ?
F3_7 C3_7 C4_7 C5_7 178.6(11) . . . . ?
C2_7 C3_7 C4_7 C5_7 -1.2(16) . . . . ?
F4_7 C4_7 C5_7 C6_7 -178.2(10) . . . . ?
C3_7 C4_7 C5_7 C6_7 1.3(16) . . . . ?
C4_7 C5_7 C6_7 C1_7 -1.2(16) . . . . ?
F1_7 C1_7 C6_7 C5_7 179.1(10) . . . . ?
C2_7 C1_7 C6_7 C5_7 1.1(15) . . . . ?
O1_5 Al1 O1_8 C1_8 -42.6(14) . . . . ?
O1_6 Al1 O1_8 C1_8 88.1(13) . . . . ?
F1 Al1 O1_8 C1_8 -155.5(13) . . . . ?
Al1 O1_8 C1_8 C4_8 56.6(14) . . . . ?
Al1 O1_8 C1_8 C2_8 176.9(12) . . . . ?
Al1 O1_8 C1_8 C3_8 -64.7(14) . . . . ?
O1_8 C1_8 C2_8 F3_8 40.0(7) . . . . ?
C4_8 C1_8 C2_8 F3_8 161.1(6) . . . . ?
C3_8 C1_8 C2_8 F3_8 -79.6(6) . . . . ?
O1_8 C1_8 C2_8 F2_8 164.5(6) . . . . ?
C4_8 C1_8 C2_8 F2_8 -74.4(6) . . . . ?
C3_8 C1_8 C2_8 F2_8 44.9(7) . . . . ?
O1_8 C1_8 C2_8 F1_8 -77.5(6) . . . . ?
C4_8 C1_8 C2_8 F1_8 43.6(6) . . . . ?
C3_8 C1_8 C2_8 F1_8 162.9(5) . . . . ?
O1_8 C1_8 C3_8 F4_8 40.1(7) . . . . ?
C4_8 C1_8 C3_8 F4_8 -82.4(6) . . . . ?
C2_8 C1_8 C3_8 F4_8 157.9(5) . . . . ?
O1_8 C1_8 C3_8 F6_8 164.9(6) . . . . ?
C4_8 C1_8 C3_8 F6_8 42.3(7) . . . . ?
C2_8 C1_8 C3_8 F6_8 -77.4(7) . . . . ?
O1_8 C1_8 C3_8 F5_8 -76.2(6) . . . . ?
C4_8 C1_8 C3_8 F5_8 161.2(5) . . . . ?
C2_8 C1_8 C3_8 F5_8 41.5(6) . . . . ?
O1_8 C1_8 C4_8 F9_8 41.1(8) . . . . ?
C2_8 C1_8 C4_8 F9_8 -77.7(7) . . . . ?
C3_8 C1_8 C4_8 F9_8 163.2(6) . . . . ?
O1_8 C1_8 C4_8 F8_8 164.4(6) . . . . ?
C2_8 C1_8 C4_8 F8_8 45.5(7) . . . . ?
C3_8 C1_8 C4_8 F8_8 -73.5(7) . . . . ?
O1_8 C1_8 C4_8 F7_8 -76.1(7) . . . . ?
C2_8 C1_8 C4_8 F7_8 165.0(5) . . . . ?
C3_8 C1_8 C4_8 F7_8 45.9(6) . . . . ?
O1_5 Al1 O1_9 C1_9 -35(10) . . . . ?
O1_6 Al1 O1_9 C1_9 91(10) . . . . ?
F1 Al1 O1_9 C1_9 -149(9) . . . . ?
Al1 O1_9 C1_9 C2_9 154(9) . . . . ?
Al1 O1_9 C1_9 C4_9 33(10) . . . . ?
Al1 O1_9 C1_9 C3_9 -86(10) . . . . ?
O1_9 C1_9 C2_9 F3_9 43(2) . . . . ?
C4_9 C1_9 C2_9 F3_9 164.2(18) . . . . ?
C3_9 C1_9 C2_9 F3_9 -79.2(19) . . . . ?
O1_9 C1_9 C2_9 F1_9 -80(2) . . . . ?
C4_9 C1_9 C2_9 F1_9 41.6(19) . . . . ?
C3_9 C1_9 C2_9 F1_9 158.1(17) . . . . ?
O1_9 C1_9 C2_9 F2_9 160(2) . . . . ?
C4_9 C1_9 C2_9 F2_9 -78(2) . . . . ?
C3_9 C1_9 C2_9 F2_9 38(2) . . . . ?
O1_9 C1_9 C3_9 F4_9 43(2) . . . . ?
C2_9 C1_9 C3_9 F4_9 165(2) . . . . ?
C4_9 C1_9 C3_9 F4_9 -78(2) . . . . ?
O1_9 C1_9 C3_9 F6_9 160(2) . . . . ?
C2_9 C1_9 C3_9 F6_9 -77(2) . . . . ?
C4_9 C1_9 C3_9 F6_9 40(2) . . . . ?
O1_9 C1_9 C3_9 F5_9 -79(2) . . . . ?
C2_9 C1_9 C3_9 F5_9 43(2) . . . . ?
C4_9 C1_9 C3_9 F5_9 160.1(19) . . . . ?
O1_9 C1_9 C4_9 F9_9 44(2) . . . . ?
C2_9 C1_9 C4_9 F9_9 -78.2(19) . . . . ?
C3_9 C1_9 C4_9 F9_9 165.6(18) . . . . ?
O1_9 C1_9 C4_9 F8_9 164(2) . . . . ?
C2_9 C1_9 C4_9 F8_9 41(2) . . . . ?
C3_9 C1_9 C4_9 F8_9 -75(2) . . . . ?
O1_9 C1_9 C4_9 F7_9 -79(2) . . . . ?
C2_9 C1_9 C4_9 F7_9 158.8(19) . . . . ?
C3_9 C1_9 C4_9 F7_9 43(2) . . . . ?

####################################################################### 
# 
# 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_065_xm
_database_code_depnum_ccdc_archive 'CCDC 2153977'
loop_
_audit_author_name
_audit_author_address
'Malte Sellin'
;Albert Ludwigs Universaet Freiburg
Germany
;
_audit_update_record             
;
2022-02-22 deposited with the CCDC.	2022-07-07 downloaded from the CCDC.
;
_vrf_PLAT088_065_xm              
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.66 Note  
RESPONSE: to encounter this probem, we measured until a resolution of 0.65
angstrom. However all the -OC(CF3)3 groups of the [Al(OC(CF3)3)4]- are
disordered over multiple positions, consideration of the restraints however
leads to a brilliant data/paramater ratio of 18.8
;
_audit_creation_method           
;
FinalCif V98 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C22 Al F36 I3 O10 Ru2'
_chemical_formula_moiety         'C22 Al F36 I3 O10 Ru2'
_chemical_formula_weight         1718.04
_chemical_melting_point          ?
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   18.581(3)
_cell_length_b                   13.756(2)
_cell_length_c                   16.816(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4298.3(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    109(2)
_cell_measurement_reflns_used    9620
_cell_measurement_theta_min      2.2045
_cell_measurement_theta_max      32.2625
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method 
'diffusion of n-pentane in 1,2,3,4-tetrafluorobenzene'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.655
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    3.083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6944
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      109(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            182411
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_theta_min         1.633
_diffrn_reflns_theta_max         33.198
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8508
_reflns_number_gt                7398
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
'Bruker BIS V6.2.15 Patch 4/2021-03-15 && APEX4 2021.10-0'
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_solution    'SHELXS (G. Sheldrick)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
'The disorders of the Nonaperfluorotertbutoxy-groups where treated with DSR'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+46.9395P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_reflns         8508
_refine_ls_number_parameters     1110
_refine_ls_number_restraints     12323
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1107
_refine_ls_wR_factor_gt          0.1077
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.513
_refine_diff_density_min         -1.507
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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
I1 I 0.96832(3) 0.250000 0.06034(3) 0.03108(11) Uani 1 2 d S T P . .
I2 I 0.93153(2) 0.38580(2) -0.12653(2) 0.02997(8) Uani 1 1 d . . . . .
Ru1 Ru 1.03243(3) 0.250000 -0.08533(3) 0.02181(10) Uani 1 2 d S T P . .
Ru2 Ru 0.85449(3) 0.250000 -0.04274(4) 0.02581(11) Uani 1 2 d S T P . .
Al1 Al 0.90083(11) 0.250000 0.40110(14) 0.0230(4) Uani 1 2 d S T P . .
O1 O 1.1294(2) 0.0861(4) -0.0290(3) 0.0490(12) Uani 1 1 d . . . . .
O2 O 1.0924(4) 0.250000 -0.2536(4) 0.0480(16) Uani 1 2 d S T P . .
O3 O 0.7812(2) 0.0907(3) 0.0533(3) 0.0475(11) Uani 1 1 d . . . . .
O4 O 0.7369(4) 0.250000 -0.1683(6) 0.067(2) Uani 1 2 d S T P . .
C1 C 1.0944(3) 0.1478(4) -0.0507(4) 0.0334(11) Uani 1 1 d . . . . .
C2 C 1.0706(4) 0.250000 -0.1918(5) 0.0309(15) Uani 1 2 d S T P . .
C3 C 0.8083(3) 0.1490(4) 0.0169(4) 0.0356(12) Uani 1 1 d . . . . .
C4 C 0.7804(5) 0.250000 -0.1220(7) 0.044(2) Uani 1 2 d S T P . .
O1_3 O 0.8920(5) 0.2636(14) 0.5061(6) 0.032(3) Uani 0.325(3) 1 d D U P A -2
C1_3 C 0.8547(5) 0.2498(10) 0.5737(6) 0.0282(15) Uani 0.325(3) 1 d D U P A -2
C2_3 C 0.7782(6) 0.2928(10) 0.5620(7) 0.034(2) Uani 0.325(3) 1 d D U P A -2
F1_3 F 0.7802(8) 0.3888(10) 0.5593(16) 0.067(5) Uani 0.325(3) 1 d D U P A -2
F2_3 F 0.7330(5) 0.2715(13) 0.6209(6) 0.055(4) Uani 0.325(3) 1 d D U P A -2
F3_3 F 0.7480(4) 0.260(2) 0.4956(5) 0.041(3) Uani 0.325(3) 1 d D U P A -2
C3_3 C 0.8512(8) 0.1407(10) 0.5972(9) 0.049(3) Uani 0.325(3) 1 d D U P A -2
F4_3 F 0.9161(8) 0.1008(12) 0.5813(12) 0.061(4) Uani 0.325(3) 1 d D U P A -2
F5_3 F 0.8026(9) 0.0953(13) 0.5522(13) 0.066(4) Uani 0.325(3) 1 d D U P A -2
F6_3 F 0.8380(10) 0.1235(13) 0.6729(9) 0.078(4) Uani 0.325(3) 1 d D U P A -2
C4_3 C 0.8924(7) 0.3080(11) 0.6408(7) 0.046(3) Uani 0.325(3) 1 d D U P A -2
F7_3 F 0.9506(6) 0.2629(17) 0.6667(7) 0.062(4) Uani 0.325(3) 1 d D U P A -2
F8_3 F 0.8455(8) 0.3178(13) 0.7015(7) 0.070(4) Uani 0.325(3) 1 d D U P A -2
F9_3 F 0.9106(10) 0.3964(11) 0.6195(9) 0.062(4) Uani 0.325(3) 1 d D U P A -2
O1_6 O 0.862(2) 0.359(2) 0.3753(17) 0.031(3) Uani 0.163(3) 1 d D U P A -1
C1_6 C 0.8370(10) 0.4167(13) 0.3181(12) 0.038(2) Uani 0.163(3) 1 d D U P A -1
C2_6 C 0.8959(11) 0.4474(15) 0.2578(13) 0.043(3) Uani 0.163(3) 1 d D U P A -1
F1_6 F 0.9394(13) 0.5175(17) 0.2845(15) 0.042(4) Uani 0.163(3) 1 d D U P A -1
F2_6 F 0.8638(15) 0.477(2) 0.1907(13) 0.048(4) Uani 0.163(3) 1 d D U P A -1
F3_6 F 0.9389(13) 0.3745(16) 0.2378(17) 0.042(4) Uani 0.163(3) 1 d D U P A -1
C3_6 C 0.7761(11) 0.3627(17) 0.2710(13) 0.042(3) Uani 0.163(3) 1 d D U P A -1
F4_6 F 0.7351(16) 0.311(2) 0.3201(15) 0.042(4) Uani 0.163(3) 1 d D U P A -1
F5_6 F 0.8030(15) 0.304(2) 0.2159(18) 0.051(5) Uani 0.163(3) 1 d D U P A -1
F6_6 F 0.7335(17) 0.425(3) 0.233(2) 0.052(5) Uani 0.163(3) 1 d D U P A -1
C4_6 C 0.8020(12) 0.5103(14) 0.3529(12) 0.046(3) Uani 0.163(3) 1 d D U P A -1
F7_6 F 0.7376(13) 0.493(2) 0.3827(17) 0.051(4) Uani 0.163(3) 1 d D U P A -1
F8_6 F 0.7971(16) 0.5782(17) 0.2966(16) 0.057(5) Uani 0.163(3) 1 d D U P A -1
F9_6 F 0.8425(15) 0.548(2) 0.4092(16) 0.055(5) Uani 0.163(3) 1 d D U P A -1
O1_7 O 0.8547(7) 0.3409(7) 0.3521(8) 0.037(2) Uani 0.442(3) 1 d D U P A -2
C1_7 C 0.8479(5) 0.4329(7) 0.3284(5) 0.0288(14) Uani 0.442(3) 1 d D U P A -2
C2_7 C 0.7690(6) 0.4550(8) 0.3045(7) 0.0461(19) Uani 0.442(3) 1 d D U P A -2
F1_7 F 0.7548(7) 0.4086(9) 0.2360(7) 0.059(3) Uani 0.442(3) 1 d D U P A -2
F2_7 F 0.7573(6) 0.5503(7) 0.2936(8) 0.068(3) Uani 0.442(3) 1 d D U P A -2
F3_7 F 0.7240(5) 0.4220(10) 0.3597(7) 0.069(3) Uani 0.442(3) 1 d D U P A -2
C3_7 C 0.8705(6) 0.5058(8) 0.3944(7) 0.0455(19) Uani 0.442(3) 1 d D U P A -2
F4_7 F 0.9323(5) 0.4741(6) 0.4270(6) 0.061(2) Uani 0.442(3) 1 d D U P A -2
F5_7 F 0.8186(8) 0.5025(12) 0.4514(7) 0.088(4) Uani 0.442(3) 1 d D U P A -2
F6_7 F 0.8841(5) 0.5933(5) 0.3672(5) 0.048(2) Uani 0.442(3) 1 d D U P A -2
C4_7 C 0.8979(6) 0.4498(9) 0.2553(7) 0.0458(19) Uani 0.442(3) 1 d D U P A -2
F7_7 F 0.9654(5) 0.4650(11) 0.2792(7) 0.073(3) Uani 0.442(3) 1 d D U P A -2
F8_7 F 0.8797(8) 0.5277(9) 0.2120(7) 0.073(3) Uani 0.442(3) 1 d D U P A -2
F9_7 F 0.8917(8) 0.3776(9) 0.2044(7) 0.075(3) Uani 0.442(3) 1 d D U P A -2
O1_5 O 0.9897(6) 0.2301(11) 0.3826(9) 0.035(3) Uani 0.323(4) 1 d D U P A -2
C1_5 C 1.0581(5) 0.2526(9) 0.4000(6) 0.0394(18) Uani 0.323(4) 1 d D U P A -2
C2_5 C 1.0776(7) 0.2175(10) 0.4851(8) 0.051(3) Uani 0.323(4) 1 d D U P A -2
F1_5 F 1.0505(7) 0.1295(9) 0.4973(10) 0.064(3) Uani 0.323(4) 1 d D U P A -2
F2_5 F 1.1488(6) 0.2127(13) 0.4955(10) 0.062(4) Uani 0.323(4) 1 d D U P A -2
F3_5 F 1.0512(6) 0.2779(9) 0.5393(7) 0.060(3) Uani 0.323(4) 1 d D U P A -2
C3_5 C 1.0707(7) 0.3638(9) 0.3951(9) 0.044(2) Uani 0.323(4) 1 d D U P A -2
F4_5 F 1.0722(9) 0.3953(10) 0.3202(8) 0.051(3) Uani 0.323(4) 1 d D U P A -2
F5_5 F 1.0173(6) 0.4115(11) 0.4311(10) 0.054(3) Uani 0.323(4) 1 d D U P A -2
F6_5 F 1.1323(6) 0.3927(10) 0.4284(9) 0.050(3) Uani 0.323(4) 1 d D U P A -2
C4_5 C 1.1074(6) 0.1991(9) 0.3392(8) 0.046(2) Uani 0.323(4) 1 d D U P A -2
F7_5 F 1.0827(7) 0.2093(10) 0.2652(7) 0.059(3) Uani 0.323(4) 1 d D U P A -2
F8_5 F 1.1747(5) 0.2327(13) 0.3409(9) 0.063(4) Uani 0.323(4) 1 d D U P A -2
F9_5 F 1.1098(7) 0.1047(8) 0.3535(11) 0.060(3) Uani 0.323(4) 1 d D U P A -2
O1_8 O 0.8644(8) 0.245(3) 0.4883(8) 0.026(3) Uani 0.175(3) 1 d D U P A -1
C1_8 C 0.8716(7) 0.2561(12) 0.5674(9) 0.031(2) Uani 0.175(3) 1 d D U P A -1
C2_8 C 0.8040(9) 0.2165(15) 0.6101(10) 0.041(3) Uani 0.175(3) 1 d D U P A -1
F1_8 F 0.8001(16) 0.1205(15) 0.6098(16) 0.056(5) Uani 0.175(3) 1 d D U P A -1
F2_8 F 0.7996(9) 0.246(3) 0.6853(8) 0.050(4) Uani 0.175(3) 1 d D U P A -1
F3_8 F 0.7452(8) 0.249(3) 0.5724(11) 0.057(4) Uani 0.175(3) 1 d D U P A -1
C3_8 C 0.8792(10) 0.3666(13) 0.5873(11) 0.040(3) Uani 0.175(3) 1 d D U P A -1
F4_8 F 0.9205(12) 0.4088(16) 0.5334(11) 0.044(4) Uani 0.175(3) 1 d D U P A -1
F5_8 F 0.8148(11) 0.4091(18) 0.5900(16) 0.045(4) Uani 0.175(3) 1 d D U P A -1
F6_8 F 0.9097(13) 0.3794(18) 0.6579(11) 0.049(5) Uani 0.175(3) 1 d D U P A -1
C4_8 C 0.9406(9) 0.2044(14) 0.5978(11) 0.038(3) Uani 0.175(3) 1 d D U P A -1
F7_8 F 0.9992(8) 0.258(2) 0.5837(10) 0.053(5) Uani 0.175(3) 1 d D U P A -1
F8_8 F 0.9389(13) 0.1880(18) 0.6755(10) 0.048(5) Uani 0.175(3) 1 d D U P A -1
F9_8 F 0.9475(12) 0.1194(14) 0.5619(14) 0.043(4) Uani 0.175(3) 1 d D U P A -1
O1_9 O 0.9936(9) 0.248(3) 0.4011(14) 0.034(4) Uani 0.177(4) 1 d D U P A -1
C1_9 C 1.0578(8) 0.2677(12) 0.3695(9) 0.035(2) Uani 0.177(4) 1 d D U P A -1
C2_9 C 1.0633(9) 0.2227(15) 0.2849(10) 0.045(3) Uani 0.177(4) 1 d D U P A -1
F1_9 F 1.0776(15) 0.1282(14) 0.2907(14) 0.056(5) Uani 0.177(4) 1 d D U P A -1
F2_9 F 1.1139(9) 0.265(2) 0.2417(11) 0.055(5) Uani 0.177(4) 1 d D U P A -1
F3_9 F 1.0012(8) 0.2276(19) 0.2462(9) 0.051(6) Uani 0.177(4) 1 d D U P A -1
C3_9 C 1.0685(10) 0.3797(13) 0.3640(13) 0.046(3) Uani 0.177(4) 1 d D U P A -1
F4_9 F 1.0404(13) 0.4233(19) 0.4272(15) 0.055(5) Uani 0.177(4) 1 d D U P A -1
F5_9 F 1.0353(11) 0.4162(18) 0.3011(13) 0.058(5) Uani 0.177(4) 1 d D U P A -1
F6_9 F 1.1384(9) 0.4008(18) 0.3603(19) 0.058(5) Uani 0.177(4) 1 d D U P A -1
C4_9 C 1.1193(8) 0.2264(13) 0.4221(10) 0.040(3) Uani 0.177(4) 1 d D U P A -1
F7_9 F 1.1268(11) 0.2787(18) 0.4883(12) 0.047(4) Uani 0.177(4) 1 d D U P A -1
F8_9 F 1.1821(8) 0.2269(19) 0.3833(12) 0.046(5) Uani 0.177(4) 1 d D U P A -1
F9_9 F 1.1049(11) 0.1354(13) 0.4440(15) 0.051(4) Uani 0.177(4) 1 d D U P A -1
O1_10 O 0.8821(9) 0.3542(14) 0.3435(12) 0.036(3) Uani 0.238(3) 1 d D U P A -3
C1_10 C 0.8342(8) 0.4166(10) 0.3136(8) 0.0373(19) Uani 0.238(3) 1 d D U P A -3
C2_10 C 0.7856(10) 0.3590(13) 0.2527(10) 0.045(3) Uani 0.238(3) 1 d D U P A -3
F1_10 F 0.8278(13) 0.3104(18) 0.2027(13) 0.059(5) Uani 0.238(3) 1 d D U P A -3
F2_10 F 0.7464(14) 0.4175(17) 0.2085(12) 0.055(4) Uani 0.238(3) 1 d D U P A -3
F3_10 F 0.7416(11) 0.3006(16) 0.2923(13) 0.057(4) Uani 0.238(3) 1 d D U P A -3
C3_10 C 0.7830(9) 0.4596(11) 0.3774(10) 0.044(2) Uani 0.238(3) 1 d D U P A -3
F4_10 F 0.8128(13) 0.5290(14) 0.4212(13) 0.063(4) Uani 0.238(3) 1 d D U P A -3
F5_10 F 0.7510(9) 0.3862(11) 0.4134(12) 0.061(4) Uani 0.238(3) 1 d D U P A -3
F6_10 F 0.7291(9) 0.5121(14) 0.3456(12) 0.060(4) Uani 0.238(3) 1 d D U P A -3
C4_10 C 0.8710(8) 0.4984(12) 0.2651(9) 0.044(2) Uani 0.238(3) 1 d D U P A -3
F7_10 F 0.9185(11) 0.5438(15) 0.3121(13) 0.066(4) Uani 0.238(3) 1 d D U P A -3
F8_10 F 0.8220(8) 0.5562(12) 0.2314(10) 0.054(4) Uani 0.238(3) 1 d D U P A -3
F9_10 F 0.9052(12) 0.4633(16) 0.2013(11) 0.068(4) Uani 0.238(3) 1 d D U P A -3
O1_11 O 0.8633(19) 0.353(2) 0.3822(17) 0.033(3) Uani 0.157(3) 1 d D U P A -4
C1_11 C 0.8404(10) 0.4151(14) 0.3254(11) 0.037(2) Uani 0.157(3) 1 d D U P A -4
C2_11 C 0.8651(12) 0.3748(16) 0.2441(12) 0.044(3) Uani 0.157(3) 1 d D U P A -4
F1_11 F 0.9338(12) 0.346(2) 0.2476(17) 0.048(4) Uani 0.157(3) 1 d D U P A -4
F2_11 F 0.8618(16) 0.439(2) 0.1858(13) 0.047(4) Uani 0.157(3) 1 d D U P A -4
F3_11 F 0.8253(18) 0.300(2) 0.218(2) 0.056(5) Uani 0.157(3) 1 d D U P A -4
C3_11 C 0.7570(10) 0.4185(16) 0.3314(13) 0.044(3) Uani 0.157(3) 1 d D U P A -4
F4_11 F 0.7367(16) 0.471(2) 0.3943(15) 0.051(4) Uani 0.157(3) 1 d D U P A -4
F5_11 F 0.7323(15) 0.3298(16) 0.346(2) 0.058(5) Uani 0.157(3) 1 d D U P A -4
F6_11 F 0.7235(14) 0.453(2) 0.2682(15) 0.059(5) Uani 0.157(3) 1 d D U P A -4
C4_11 C 0.8724(12) 0.5171(14) 0.3418(13) 0.048(3) Uani 0.157(3) 1 d D U P A -4
F7_11 F 0.8702(19) 0.538(2) 0.4186(13) 0.069(5) Uani 0.157(3) 1 d D U P A -4
F8_11 F 0.8354(16) 0.5862(18) 0.3039(18) 0.066(5) Uani 0.157(3) 1 d D U P A -4
F9_11 F 0.9408(11) 0.521(2) 0.3194(19) 0.053(4) Uani 0.157(3) 1 d D U P A -4


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
I1 Ru1 2.7239(8) . ?
I1 Ru2 2.7347(8) . ?
I2 Ru1 2.7358(6) . ?
I2 Ru2 2.7431(6) . ?
Ru1 C1 1.908(6) 7_565 ?
Ru1 C1 1.908(6) . ?
Ru1 C2 1.925(8) . ?
Ru2 C4 1.916(9) . ?
Ru2 C3 1.916(6) . ?
Ru2 C3 1.916(6) 7_565 ?
Al1 O1_11 1.62(3) . ?
Al1 O1_8 1.617(13) . ?
Al1 O1_5 1.702(11) . ?
Al1 O1_6 1.72(2) . ?
Al1 O1_9 1.723(17) . ?
Al1 O1_7 1.726(9) . ?
Al1 O1_10 1.765(15) . ?
Al1 O1_3 1.783(10) . ?
O1 C1 1.130(7) . ?
O2 C2 1.116(10) . ?
O3 C3 1.127(7) . ?
O4 C4 1.123(11) . ?
O1_3 C1_3 1.345(11) . ?
C1_3 C4_3 1.551(12) . ?
C1_3 C2_3 1.552(12) . ?
C1_3 C3_3 1.554(13) . ?
C2_3 F1_3 1.322(12) . ?
C2_3 F3_3 1.329(12) . ?
C2_3 F2_3 1.330(12) . ?
C3_3 F6_3 1.318(13) . ?
C3_3 F5_3 1.333(13) . ?
C3_3 F4_3 1.352(13) . ?
C4_3 F9_3 1.313(13) . ?
C4_3 F7_3 1.319(13) . ?
C4_3 F8_3 1.349(12) . ?
O1_6 C1_6 1.330(14) . ?
C1_6 C2_6 1.552(13) . ?
C1_6 C4_6 1.557(13) . ?
C1_6 C3_6 1.569(14) . ?
C2_6 F3_6 1.325(14) . ?
C2_6 F1_6 1.337(14) . ?
C2_6 F2_6 1.338(14) . ?
C3_6 F6_6 1.325(14) . ?
C3_6 F5_6 1.328(14) . ?
C3_6 F4_6 1.331(14) . ?
C4_6 F9_6 1.316(14) . ?
C4_6 F7_6 1.319(14) . ?
C4_6 F8_6 1.332(14) . ?
O1_7 C1_7 1.333(10) . ?
C1_7 C2_7 1.551(11) . ?
C1_7 C3_7 1.553(11) . ?
C1_7 C4_7 1.557(11) . ?
C2_7 F3_7 1.328(11) . ?
C2_7 F2_7 1.342(11) . ?
C2_7 F1_7 1.343(12) . ?
C3_7 F6_7 1.312(11) . ?
C3_7 F4_7 1.345(11) . ?
C3_7 F5_7 1.361(12) . ?
C4_7 F9_7 1.316(12) . ?
C4_7 F7_7 1.333(12) . ?
C4_7 F8_7 1.340(12) . ?
O1_5 C1_5 1.341(12) . ?
C1_5 C3_5 1.550(13) . ?
C1_5 C2_5 1.554(12) . ?
C1_5 C4_5 1.558(12) . ?
C2_5 F1_5 1.327(12) . ?
C2_5 F3_5 1.328(12) . ?
C2_5 F2_5 1.337(12) . ?
C3_5 F4_5 1.333(13) . ?
C3_5 F5_5 1.334(12) . ?
C3_5 F6_5 1.335(12) . ?
C4_5 F9_5 1.321(12) . ?
C4_5 F7_5 1.332(13) . ?
C4_5 F8_5 1.334(12) . ?
O1_8 C1_8 1.345(13) . ?
C1_8 C2_8 1.546(13) . ?
C1_8 C4_8 1.553(13) . ?
C1_8 C3_8 1.562(13) . ?
C2_8 F1_8 1.323(13) . ?
C2_8 F2_8 1.331(13) . ?
C2_8 F3_8 1.338(13) . ?
C3_8 F4_8 1.322(14) . ?
C3_8 F6_8 1.326(14) . ?
C3_8 F5_8 1.332(14) . ?
C4_8 F9_8 1.322(13) . ?
C4_8 F8_8 1.325(13) . ?
C4_8 F7_8 1.340(13) . ?
O1_9 C1_9 1.335(14) . ?
C1_9 C4_9 1.552(13) . ?
C1_9 C2_9 1.555(13) . ?
C1_9 C3_9 1.556(13) . ?
C2_9 F2_9 1.325(14) . ?
C2_9 F3_9 1.327(13) . ?
C2_9 F1_9 1.330(14) . ?
C3_9 F5_9 1.323(14) . ?
C3_9 F4_9 1.329(14) . ?
C3_9 F6_9 1.332(14) . ?
C4_9 F9_9 1.331(13) . ?
C4_9 F7_9 1.334(13) . ?
C4_9 F8_9 1.337(13) . ?
O1_10 C1_10 1.334(13) . ?
C1_10 C4_10 1.550(13) . ?
C1_10 C3_10 1.550(13) . ?
C1_10 C2_10 1.579(13) . ?
C2_10 F2_10 1.316(13) . ?
C2_10 F3_10 1.326(13) . ?
C2_10 F1_10 1.329(13) . ?
C3_10 F5_10 1.319(13) . ?
C3_10 F4_10 1.326(13) . ?
C3_10 F6_10 1.346(13) . ?
C4_10 F8_10 1.335(13) . ?
C4_10 F9_10 1.337(13) . ?
C4_10 F7_10 1.339(13) . ?
O1_11 C1_11 1.346(15) . ?
C1_11 C2_11 1.545(13) . ?
C1_11 C4_11 1.548(13) . ?
C1_11 C3_11 1.553(13) . ?
C2_11 F2_11 1.317(14) . ?
C2_11 F3_11 1.337(14) . ?
C2_11 F1_11 1.339(14) . ?
C3_11 F6_11 1.319(14) . ?
C3_11 F5_11 1.328(14) . ?
C3_11 F4_11 1.336(14) . ?
C4_11 F7_11 1.325(14) . ?
C4_11 F9_11 1.327(14) . ?
C4_11 F8_11 1.334(14) . ?

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
Ru1 I1 Ru2 76.60(2) . . ?
Ru1 I2 Ru2 76.27(2) . . ?
C1 Ru1 C1 94.9(3) 7_565 . ?
C1 Ru1 C2 93.5(2) 7_565 . ?
C1 Ru1 C2 93.5(2) . . ?
C1 Ru1 I1 89.37(18) 7_565 . ?
C1 Ru1 I1 89.37(18) . . ?
C2 Ru1 I1 175.7(2) . . ?
C1 Ru1 I2 89.31(17) 7_565 . ?
C1 Ru1 I2 173.63(17) . . ?
C2 Ru1 I2 90.97(18) . . ?
I1 Ru1 I2 85.873(18) . . ?
C1 Ru1 I2 173.63(17) 7_565 7_565 ?
C1 Ru1 I2 89.31(17) . 7_565 ?
C2 Ru1 I2 90.97(18) . 7_565 ?
I1 Ru1 I2 85.872(18) . 7_565 ?
I2 Ru1 I2 86.13(2) . 7_565 ?
C4 Ru2 C3 92.4(3) . . ?
C4 Ru2 C3 92.4(3) . 7_565 ?
C3 Ru2 C3 93.0(3) . 7_565 ?
C4 Ru2 I1 175.3(3) . . ?
C3 Ru2 I1 90.83(19) . . ?
C3 Ru2 I1 90.83(19) 7_565 . ?
C4 Ru2 I2 91.0(2) . 7_565 ?
C3 Ru2 I2 90.48(17) . 7_565 ?
C3 Ru2 I2 175.01(17) 7_565 7_565 ?
I1 Ru2 I2 85.52(2) . 7_565 ?
C4 Ru2 I2 91.0(2) . . ?
C3 Ru2 I2 175.01(17) . . ?
C3 Ru2 I2 90.48(17) 7_565 . ?
I1 Ru2 I2 85.52(2) . . ?
I2 Ru2 I2 85.85(2) 7_565 . ?
O1_8 Al1 O1_6 95.2(18) . . ?
O1_8 Al1 O1_9 114.7(10) . . ?
O1_6 Al1 O1_9 115.4(19) . . ?
O1_5 Al1 O1_7 120.7(7) . . ?
O1_5 Al1 O1_3 106.7(6) . . ?
O1_7 Al1 O1_3 110.5(7) . . ?
O1 C1 Ru1 177.9(5) . . ?
O2 C2 Ru1 179.6(8) . . ?
O3 C3 Ru2 178.6(6) . . ?
O4 C4 Ru2 179.9(10) . . ?
C1_3 O1_3 Al1 150.5(10) . . ?
O1_3 C1_3 C4_3 108.0(10) . . ?
O1_3 C1_3 C2_3 108.1(9) . . ?
C4_3 C1_3 C2_3 108.1(9) . . ?
O1_3 C1_3 C3_3 111.9(11) . . ?
C4_3 C1_3 C3_3 109.4(9) . . ?
C2_3 C1_3 C3_3 111.2(9) . . ?
F1_3 C2_3 F3_3 109.0(16) . . ?
F1_3 C2_3 F2_3 105.4(14) . . ?
F3_3 C2_3 F2_3 106.5(10) . . ?
F1_3 C2_3 C1_3 111.0(11) . . ?
F3_3 C2_3 C1_3 111.2(10) . . ?
F2_3 C2_3 C1_3 113.5(10) . . ?
F6_3 C3_3 F5_3 109.8(15) . . ?
F6_3 C3_3 F4_3 106.6(14) . . ?
F5_3 C3_3 F4_3 107.5(15) . . ?
F6_3 C3_3 C1_3 115.2(12) . . ?
F5_3 C3_3 C1_3 109.6(12) . . ?
F4_3 C3_3 C1_3 107.7(11) . . ?
F9_3 C4_3 F7_3 108.3(14) . . ?
F9_3 C4_3 F8_3 106.3(14) . . ?
F7_3 C4_3 F8_3 109.1(13) . . ?
F9_3 C4_3 C1_3 113.3(11) . . ?
F7_3 C4_3 C1_3 111.6(11) . . ?
F8_3 C4_3 C1_3 108.0(11) . . ?
C1_6 O1_6 Al1 148(2) . . ?
O1_6 C1_6 C2_6 112.6(17) . . ?
O1_6 C1_6 C4_6 111.6(16) . . ?
C2_6 C1_6 C4_6 108.3(12) . . ?
O1_6 C1_6 C3_6 109.9(17) . . ?
C2_6 C1_6 C3_6 107.8(12) . . ?
C4_6 C1_6 C3_6 106.3(13) . . ?
F3_6 C2_6 F1_6 105.4(17) . . ?
F3_6 C2_6 F2_6 106.5(17) . . ?
F1_6 C2_6 F2_6 109.6(18) . . ?
F3_6 C2_6 C1_6 112.7(16) . . ?
F1_6 C2_6 C1_6 113.8(15) . . ?
F2_6 C2_6 C1_6 108.7(15) . . ?
F6_6 C3_6 F5_6 106.6(18) . . ?
F6_6 C3_6 F4_6 107.5(18) . . ?
F5_6 C3_6 F4_6 108.6(18) . . ?
F6_6 C3_6 C1_6 111.4(17) . . ?
F5_6 C3_6 C1_6 111.8(16) . . ?
F4_6 C3_6 C1_6 110.7(16) . . ?
F9_6 C4_6 F7_6 108.4(18) . . ?
F9_6 C4_6 F8_6 106.0(18) . . ?
F7_6 C4_6 F8_6 109.5(18) . . ?
F9_6 C4_6 C1_6 110.8(16) . . ?
F7_6 C4_6 C1_6 111.9(16) . . ?
F8_6 C4_6 C1_6 110.0(15) . . ?
C1_7 O1_7 Al1 151.4(9) . . ?
O1_7 C1_7 C2_7 110.6(9) . . ?
O1_7 C1_7 C3_7 111.9(9) . . ?
C2_7 C1_7 C3_7 108.3(8) . . ?
O1_7 C1_7 C4_7 108.8(9) . . ?
C2_7 C1_7 C4_7 109.3(8) . . ?
C3_7 C1_7 C4_7 107.9(8) . . ?
F3_7 C2_7 F2_7 109.1(11) . . ?
F3_7 C2_7 F1_7 108.3(12) . . ?
F2_7 C2_7 F1_7 108.4(11) . . ?
F3_7 C2_7 C1_7 110.4(9) . . ?
F2_7 C2_7 C1_7 112.3(10) . . ?
F1_7 C2_7 C1_7 108.3(9) . . ?
F6_7 C3_7 F4_7 106.0(9) . . ?
F6_7 C3_7 F5_7 114.3(12) . . ?
F4_7 C3_7 F5_7 107.9(11) . . ?
F6_7 C3_7 C1_7 113.3(9) . . ?
F4_7 C3_7 C1_7 108.3(9) . . ?
F5_7 C3_7 C1_7 106.9(9) . . ?
F9_7 C4_7 F7_7 113.4(12) . . ?
F9_7 C4_7 F8_7 103.2(11) . . ?
F7_7 C4_7 F8_7 106.0(11) . . ?
F9_7 C4_7 C1_7 110.4(9) . . ?
F7_7 C4_7 C1_7 110.3(9) . . ?
F8_7 C4_7 C1_7 113.4(10) . . ?
C1_5 O1_5 Al1 147.5(11) . . ?
O1_5 C1_5 C3_5 111.1(10) . . ?
O1_5 C1_5 C2_5 110.4(11) . . ?
C3_5 C1_5 C2_5 108.7(10) . . ?
O1_5 C1_5 C4_5 107.8(10) . . ?
C3_5 C1_5 C4_5 110.1(9) . . ?
C2_5 C1_5 C4_5 108.7(9) . . ?
F1_5 C2_5 F3_5 108.9(12) . . ?
F1_5 C2_5 F2_5 108.1(12) . . ?
F3_5 C2_5 F2_5 107.8(12) . . ?
F1_5 C2_5 C1_5 109.8(11) . . ?
F3_5 C2_5 C1_5 110.6(11) . . ?
F2_5 C2_5 C1_5 111.5(12) . . ?
F4_5 C3_5 F5_5 106.5(13) . . ?
F4_5 C3_5 F6_5 106.4(13) . . ?
F5_5 C3_5 F6_5 107.6(12) . . ?
F4_5 C3_5 C1_5 111.9(11) . . ?
F5_5 C3_5 C1_5 110.5(11) . . ?
F6_5 C3_5 C1_5 113.6(11) . . ?
F9_5 C4_5 F7_5 106.6(13) . . ?
F9_5 C4_5 F8_5 107.7(13) . . ?
F7_5 C4_5 F8_5 107.9(12) . . ?
F9_5 C4_5 C1_5 111.4(11) . . ?
F7_5 C4_5 C1_5 111.1(10) . . ?
F8_5 C4_5 C1_5 111.9(11) . . ?
C1_8 O1_8 Al1 148.3(15) . . ?
O1_8 C1_8 C2_8 109.8(13) . . ?
O1_8 C1_8 C4_8 110.9(14) . . ?
C2_8 C1_8 C4_8 110.9(11) . . ?
O1_8 C1_8 C3_8 109.2(18) . . ?
C2_8 C1_8 C3_8 108.5(12) . . ?
C4_8 C1_8 C3_8 107.5(12) . . ?
F1_8 C2_8 F2_8 107.7(19) . . ?
F1_8 C2_8 F3_8 106(2) . . ?
F2_8 C2_8 F3_8 107.4(16) . . ?
F1_8 C2_8 C1_8 113.2(14) . . ?
F2_8 C2_8 C1_8 112.6(13) . . ?
F3_8 C2_8 C1_8 109.1(13) . . ?
F4_8 C3_8 F6_8 107.9(16) . . ?
F4_8 C3_8 F5_8 110.6(18) . . ?
F6_8 C3_8 F5_8 107.2(17) . . ?
F4_8 C3_8 C1_8 109.4(14) . . ?
F6_8 C3_8 C1_8 111.0(15) . . ?
F5_8 C3_8 C1_8 110.7(15) . . ?
F9_8 C4_8 F8_8 107.6(16) . . ?
F9_8 C4_8 F7_8 109.3(18) . . ?
F8_8 C4_8 F7_8 106.7(15) . . ?
F9_8 C4_8 C1_8 109.6(14) . . ?
F8_8 C4_8 C1_8 112.5(14) . . ?
F7_8 C4_8 C1_8 111.0(13) . . ?
C1_9 O1_9 Al1 153(2) . . ?
O1_9 C1_9 C4_9 110.9(15) . . ?
O1_9 C1_9 C2_9 110.0(15) . . ?
C4_9 C1_9 C2_9 109.1(11) . . ?
O1_9 C1_9 C3_9 109.9(19) . . ?
C4_9 C1_9 C3_9 107.6(11) . . ?
C2_9 C1_9 C3_9 109.4(12) . . ?
F2_9 C2_9 F3_9 109.0(15) . . ?
F2_9 C2_9 F1_9 109.4(17) . . ?
F3_9 C2_9 F1_9 105.0(17) . . ?
F2_9 C2_9 C1_9 111.9(14) . . ?
F3_9 C2_9 C1_9 111.8(13) . . ?
F1_9 C2_9 C1_9 109.5(14) . . ?
F5_9 C3_9 F4_9 106.5(17) . . ?
F5_9 C3_9 F6_9 109.6(18) . . ?
F4_9 C3_9 F6_9 108.8(17) . . ?
F5_9 C3_9 C1_9 111.3(15) . . ?
F4_9 C3_9 C1_9 110.5(16) . . ?
F6_9 C3_9 C1_9 110.1(15) . . ?
F9_9 C4_9 F7_9 107.3(17) . . ?
F9_9 C4_9 F8_9 108.3(16) . . ?
F7_9 C4_9 F8_9 108.2(15) . . ?
F9_9 C4_9 C1_9 110.8(14) . . ?
F7_9 C4_9 C1_9 110.8(14) . . ?
F8_9 C4_9 C1_9 111.2(14) . . ?
C1_10 O1_10 Al1 149.4(14) . . ?
O1_10 C1_10 C4_10 111.7(12) . . ?
O1_10 C1_10 C3_10 113.2(12) . . ?
C4_10 C1_10 C3_10 111.0(11) . . ?
O1_10 C1_10 C2_10 107.6(13) . . ?
C4_10 C1_10 C2_10 106.0(11) . . ?
C3_10 C1_10 C2_10 106.9(11) . . ?
F2_10 C2_10 F3_10 108.2(16) . . ?
F2_10 C2_10 F1_10 106.1(16) . . ?
F3_10 C2_10 F1_10 112.2(16) . . ?
F2_10 C2_10 C1_10 112.1(14) . . ?
F3_10 C2_10 C1_10 109.3(13) . . ?
F1_10 C2_10 C1_10 109.0(14) . . ?
F5_10 C3_10 F4_10 119.0(17) . . ?
F5_10 C3_10 F6_10 104.9(14) . . ?
F4_10 C3_10 F6_10 98.4(14) . . ?
F5_10 C3_10 C1_10 107.5(12) . . ?
F4_10 C3_10 C1_10 113.8(14) . . ?
F6_10 C3_10 C1_10 112.7(13) . . ?
F8_10 C4_10 F9_10 101.4(14) . . ?
F8_10 C4_10 F7_10 115.0(15) . . ?
F9_10 C4_10 F7_10 109.2(16) . . ?
F8_10 C4_10 C1_10 110.8(12) . . ?
F9_10 C4_10 C1_10 111.7(13) . . ?
F7_10 C4_10 C1_10 108.6(13) . . ?
C1_11 O1_11 Al1 146(2) . . ?
O1_11 C1_11 C2_11 107.9(16) . . ?
O1_11 C1_11 C4_11 108.9(17) . . ?
C2_11 C1_11 C4_11 111.6(13) . . ?
O1_11 C1_11 C3_11 106.7(16) . . ?
C2_11 C1_11 C3_11 111.3(13) . . ?
C4_11 C1_11 C3_11 110.1(13) . . ?
F2_11 C2_11 F3_11 104.1(18) . . ?
F2_11 C2_11 F1_11 105.9(17) . . ?
F3_11 C2_11 F1_11 108.3(19) . . ?
F2_11 C2_11 C1_11 114.0(16) . . ?
F3_11 C2_11 C1_11 113.6(17) . . ?
F1_11 C2_11 C1_11 110.5(15) . . ?
F6_11 C3_11 F5_11 108.5(18) . . ?
F6_11 C3_11 F4_11 108.0(18) . . ?
F5_11 C3_11 F4_11 104.5(18) . . ?
F6_11 C3_11 C1_11 115.4(16) . . ?
F5_11 C3_11 C1_11 109.3(15) . . ?
F4_11 C3_11 C1_11 110.5(16) . . ?
F7_11 C4_11 F9_11 107.4(19) . . ?
F7_11 C4_11 F8_11 107.1(18) . . ?
F9_11 C4_11 F8_11 109.3(18) . . ?
F7_11 C4_11 C1_11 111.1(16) . . ?
F9_11 C4_11 C1_11 110.5(15) . . ?
F8_11 C4_11 C1_11 111.3(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1_5 Al1 O1_3 C1_3 -144(3) . . . . ?
O1_7 Al1 O1_3 C1_3 83(3) . . . . ?
Al1 O1_3 C1_3 C4_3 -171(2) . . . . ?
Al1 O1_3 C1_3 C2_3 -55(3) . . . . ?
Al1 O1_3 C1_3 C3_3 68(3) . . . . ?
O1_3 C1_3 C2_3 F1_3 -70.5(17) . . . . ?
C4_3 C1_3 C2_3 F1_3 46.2(16) . . . . ?
C3_3 C1_3 C2_3 F1_3 166.3(14) . . . . ?
O1_3 C1_3 C2_3 F3_3 51.0(16) . . . . ?
C4_3 C1_3 C2_3 F3_3 167.7(13) . . . . ?
C3_3 C1_3 C2_3 F3_3 -72.2(15) . . . . ?
O1_3 C1_3 C2_3 F2_3 171.1(14) . . . . ?
C4_3 C1_3 C2_3 F2_3 -72.2(14) . . . . ?
C3_3 C1_3 C2_3 F2_3 47.9(15) . . . . ?
O1_3 C1_3 C3_3 F6_3 158.1(13) . . . . ?
C4_3 C1_3 C3_3 F6_3 38.5(16) . . . . ?
C2_3 C1_3 C3_3 F6_3 -80.8(15) . . . . ?
O1_3 C1_3 C3_3 F5_3 -77.4(15) . . . . ?
C4_3 C1_3 C3_3 F5_3 162.9(14) . . . . ?
C2_3 C1_3 C3_3 F5_3 43.6(16) . . . . ?
O1_3 C1_3 C3_3 F4_3 39.3(15) . . . . ?
C4_3 C1_3 C3_3 F4_3 -80.3(14) . . . . ?
C2_3 C1_3 C3_3 F4_3 160.4(13) . . . . ?
O1_3 C1_3 C4_3 F9_3 45.1(17) . . . . ?
C2_3 C1_3 C4_3 F9_3 -71.7(15) . . . . ?
C3_3 C1_3 C4_3 F9_3 167.1(13) . . . . ?
O1_3 C1_3 C4_3 F7_3 -77.5(15) . . . . ?
C2_3 C1_3 C4_3 F7_3 165.7(12) . . . . ?
C3_3 C1_3 C4_3 F7_3 44.5(15) . . . . ?
O1_3 C1_3 C4_3 F8_3 162.6(14) . . . . ?
C2_3 C1_3 C4_3 F8_3 45.8(14) . . . . ?
C3_3 C1_3 C4_3 F8_3 -75.5(14) . . . . ?
O1_8 Al1 O1_6 C1_6 -149(5) . . . . ?
O1_9 Al1 O1_6 C1_6 90(5) . . . . ?
Al1 O1_6 C1_6 C2_6 -64(5) . . . . ?
Al1 O1_6 C1_6 C4_6 174(4) . . . . ?
Al1 O1_6 C1_6 C3_6 56(5) . . . . ?
O1_6 C1_6 C2_6 F3_6 42(2) . . . . ?
C4_6 C1_6 C2_6 F3_6 166.4(18) . . . . ?
C3_6 C1_6 C2_6 F3_6 -79(2) . . . . ?
O1_6 C1_6 C2_6 F1_6 -77(2) . . . . ?
C4_6 C1_6 C2_6 F1_6 47(2) . . . . ?
C3_6 C1_6 C2_6 F1_6 161.2(19) . . . . ?
O1_6 C1_6 C2_6 F2_6 160(2) . . . . ?
C4_6 C1_6 C2_6 F2_6 -76(2) . . . . ?
C3_6 C1_6 C2_6 F2_6 39(2) . . . . ?
O1_6 C1_6 C3_6 F6_6 159(2) . . . . ?
C2_6 C1_6 C3_6 F6_6 -78(2) . . . . ?
C4_6 C1_6 C3_6 F6_6 38(2) . . . . ?
O1_6 C1_6 C3_6 F5_6 -82(2) . . . . ?
C2_6 C1_6 C3_6 F5_6 41(2) . . . . ?
C4_6 C1_6 C3_6 F5_6 157(2) . . . . ?
O1_6 C1_6 C3_6 F4_6 39(2) . . . . ?
C2_6 C1_6 C3_6 F4_6 162.1(19) . . . . ?
C4_6 C1_6 C3_6 F4_6 -82(2) . . . . ?
O1_6 C1_6 C4_6 F9_6 44(3) . . . . ?
C2_6 C1_6 C4_6 F9_6 -80(2) . . . . ?
C3_6 C1_6 C4_6 F9_6 164.1(19) . . . . ?
O1_6 C1_6 C4_6 F7_6 -77(2) . . . . ?
C2_6 C1_6 C4_6 F7_6 158.6(19) . . . . ?
C3_6 C1_6 C4_6 F7_6 43(2) . . . . ?
O1_6 C1_6 C4_6 F8_6 161(2) . . . . ?
C2_6 C1_6 C4_6 F8_6 37(2) . . . . ?
C3_6 C1_6 C4_6 F8_6 -79(2) . . . . ?
O1_5 Al1 O1_7 C1_7 -51(3) . . . . ?
O1_3 Al1 O1_7 C1_7 75(2) . . . . ?
Al1 O1_7 C1_7 C2_7 -162(2) . . . . ?
Al1 O1_7 C1_7 C3_7 -41(3) . . . . ?
Al1 O1_7 C1_7 C4_7 78(2) . . . . ?
O1_7 C1_7 C2_7 F3_7 47.2(14) . . . . ?
C3_7 C1_7 C2_7 F3_7 -75.8(12) . . . . ?
C4_7 C1_7 C2_7 F3_7 166.9(10) . . . . ?
O1_7 C1_7 C2_7 F2_7 169.1(12) . . . . ?
C3_7 C1_7 C2_7 F2_7 46.2(12) . . . . ?
C4_7 C1_7 C2_7 F2_7 -71.1(12) . . . . ?
O1_7 C1_7 C2_7 F1_7 -71.2(13) . . . . ?
C3_7 C1_7 C2_7 F1_7 165.8(10) . . . . ?
C4_7 C1_7 C2_7 F1_7 48.5(12) . . . . ?
O1_7 C1_7 C3_7 F6_7 161.9(11) . . . . ?
C2_7 C1_7 C3_7 F6_7 -75.9(12) . . . . ?
C4_7 C1_7 C3_7 F6_7 42.4(12) . . . . ?
O1_7 C1_7 C3_7 F4_7 44.7(13) . . . . ?
C2_7 C1_7 C3_7 F4_7 166.8(9) . . . . ?
C4_7 C1_7 C3_7 F4_7 -74.9(11) . . . . ?
O1_7 C1_7 C3_7 F5_7 -71.3(13) . . . . ?
C2_7 C1_7 C3_7 F5_7 50.9(12) . . . . ?
C4_7 C1_7 C3_7 F5_7 169.1(10) . . . . ?
O1_7 C1_7 C4_7 F9_7 45.3(14) . . . . ?
C2_7 C1_7 C4_7 F9_7 -75.6(13) . . . . ?
C3_7 C1_7 C4_7 F9_7 166.8(11) . . . . ?
O1_7 C1_7 C4_7 F7_7 -80.9(13) . . . . ?
C2_7 C1_7 C4_7 F7_7 158.3(11) . . . . ?
C3_7 C1_7 C4_7 F7_7 40.7(13) . . . . ?
O1_7 C1_7 C4_7 F8_7 160.5(11) . . . . ?
C2_7 C1_7 C4_7 F8_7 39.6(13) . . . . ?
C3_7 C1_7 C4_7 F8_7 -78.0(12) . . . . ?
O1_7 Al1 O1_5 C1_5 87(2) . . . . ?
O1_3 Al1 O1_5 C1_5 -40(3) . . . . ?
Al1 O1_5 C1_5 C3_5 -52(3) . . . . ?
Al1 O1_5 C1_5 C2_5 68(3) . . . . ?
Al1 O1_5 C1_5 C4_5 -173(2) . . . . ?
O1_5 C1_5 C2_5 F1_5 42.0(15) . . . . ?
C3_5 C1_5 C2_5 F1_5 164.1(11) . . . . ?
C4_5 C1_5 C2_5 F1_5 -76.0(13) . . . . ?
O1_5 C1_5 C2_5 F3_5 -78.2(14) . . . . ?
C3_5 C1_5 C2_5 F3_5 43.9(13) . . . . ?
C4_5 C1_5 C2_5 F3_5 163.7(11) . . . . ?
O1_5 C1_5 C2_5 F2_5 161.8(13) . . . . ?
C3_5 C1_5 C2_5 F2_5 -76.1(14) . . . . ?
C4_5 C1_5 C2_5 F2_5 43.7(15) . . . . ?
O1_5 C1_5 C3_5 F4_5 -73.6(14) . . . . ?
C2_5 C1_5 C3_5 F4_5 164.7(11) . . . . ?
C4_5 C1_5 C3_5 F4_5 45.8(14) . . . . ?
O1_5 C1_5 C3_5 F5_5 45.0(16) . . . . ?
C2_5 C1_5 C3_5 F5_5 -76.8(14) . . . . ?
C4_5 C1_5 C3_5 F5_5 164.3(12) . . . . ?
O1_5 C1_5 C3_5 F6_5 165.9(13) . . . . ?
C2_5 C1_5 C3_5 F6_5 44.2(14) . . . . ?
C4_5 C1_5 C3_5 F6_5 -74.7(14) . . . . ?
O1_5 C1_5 C4_5 F9_5 -72.5(15) . . . . ?
C3_5 C1_5 C4_5 F9_5 166.2(12) . . . . ?
C2_5 C1_5 C4_5 F9_5 47.2(15) . . . . ?
O1_5 C1_5 C4_5 F7_5 46.2(15) . . . . ?
C3_5 C1_5 C4_5 F7_5 -75.1(13) . . . . ?
C2_5 C1_5 C4_5 F7_5 165.9(11) . . . . ?
O1_5 C1_5 C4_5 F8_5 166.8(14) . . . . ?
C3_5 C1_5 C4_5 F8_5 45.5(15) . . . . ?
C2_5 C1_5 C4_5 F8_5 -73.4(14) . . . . ?
O1_6 Al1 O1_8 C1_8 -103(6) . . . . ?
O1_9 Al1 O1_8 C1_8 18(6) . . . . ?
Al1 O1_8 C1_8 C2_8 -170(5) . . . . ?
Al1 O1_8 C1_8 C4_8 -47(6) . . . . ?
Al1 O1_8 C1_8 C3_8 71(6) . . . . ?
O1_8 C1_8 C2_8 F1_8 73(2) . . . . ?
C4_8 C1_8 C2_8 F1_8 -50(2) . . . . ?
C3_8 C1_8 C2_8 F1_8 -167.8(18) . . . . ?
O1_8 C1_8 C2_8 F2_8 -165(2) . . . . ?
C4_8 C1_8 C2_8 F2_8 73(2) . . . . ?
C3_8 C1_8 C2_8 F2_8 -45(2) . . . . ?
O1_8 C1_8 C2_8 F3_8 -45(3) . . . . ?
C4_8 C1_8 C2_8 F3_8 -168(2) . . . . ?
C3_8 C1_8 C2_8 F3_8 74(2) . . . . ?
O1_8 C1_8 C3_8 F4_8 -40.2(18) . . . . ?
C2_8 C1_8 C3_8 F4_8 -159.8(16) . . . . ?
C4_8 C1_8 C3_8 F4_8 80.2(17) . . . . ?
O1_8 C1_8 C3_8 F6_8 -159.1(16) . . . . ?
C2_8 C1_8 C3_8 F6_8 81.2(18) . . . . ?
C4_8 C1_8 C3_8 F6_8 -38.7(18) . . . . ?
O1_8 C1_8 C3_8 F5_8 82.0(19) . . . . ?
C2_8 C1_8 C3_8 F5_8 -38(2) . . . . ?
C4_8 C1_8 C3_8 F5_8 -157.6(17) . . . . ?
O1_8 C1_8 C4_8 F9_8 -41(2) . . . . ?
C2_8 C1_8 C4_8 F9_8 80.8(18) . . . . ?
C3_8 C1_8 C4_8 F9_8 -160.8(16) . . . . ?
O1_8 C1_8 C4_8 F8_8 -161(2) . . . . ?
C2_8 C1_8 C4_8 F8_8 -39(2) . . . . ?
C3_8 C1_8 C4_8 F8_8 79.6(18) . . . . ?
O1_8 C1_8 C4_8 F7_8 79(2) . . . . ?
C2_8 C1_8 C4_8 F7_8 -158.4(16) . . . . ?
C3_8 C1_8 C4_8 F7_8 -40.0(18) . . . . ?
O1_8 Al1 O1_9 C1_9 -154(6) . . . . ?
O1_6 Al1 O1_9 C1_9 -45(7) . . . . ?
Al1 O1_9 C1_9 C4_9 -178(6) . . . . ?
Al1 O1_9 C1_9 C2_9 -57(7) . . . . ?
Al1 O1_9 C1_9 C3_9 63(6) . . . . ?
O1_9 C1_9 C2_9 F2_9 159(2) . . . . ?
C4_9 C1_9 C2_9 F2_9 -78.9(18) . . . . ?
C3_9 C1_9 C2_9 F2_9 38.5(19) . . . . ?
O1_9 C1_9 C2_9 F3_9 37(2) . . . . ?
C4_9 C1_9 C2_9 F3_9 158.5(17) . . . . ?
C3_9 C1_9 C2_9 F3_9 -84.0(18) . . . . ?
O1_9 C1_9 C2_9 F1_9 -79(2) . . . . ?
C4_9 C1_9 C2_9 F1_9 42.5(19) . . . . ?
C3_9 C1_9 C2_9 F1_9 160.0(17) . . . . ?
O1_9 C1_9 C3_9 F5_9 -80(2) . . . . ?
C4_9 C1_9 C3_9 F5_9 158.7(16) . . . . ?
C2_9 C1_9 C3_9 F5_9 40.3(18) . . . . ?
O1_9 C1_9 C3_9 F4_9 38(2) . . . . ?
C4_9 C1_9 C3_9 F4_9 -83.1(18) . . . . ?
C2_9 C1_9 C3_9 F4_9 158.5(17) . . . . ?
O1_9 C1_9 C3_9 F6_9 158(2) . . . . ?
C4_9 C1_9 C3_9 F6_9 37(2) . . . . ?
C2_9 C1_9 C3_9 F6_9 -81.4(19) . . . . ?
O1_9 C1_9 C4_9 F9_9 46(2) . . . . ?
C2_9 C1_9 C4_9 F9_9 -75.3(18) . . . . ?
C3_9 C1_9 C4_9 F9_9 166.1(16) . . . . ?
O1_9 C1_9 C4_9 F7_9 -73(2) . . . . ?
C2_9 C1_9 C4_9 F7_9 165.7(16) . . . . ?
C3_9 C1_9 C4_9 F7_9 47.1(18) . . . . ?
O1_9 C1_9 C4_9 F8_9 167(2) . . . . ?
C2_9 C1_9 C4_9 F8_9 45.3(18) . . . . ?
C3_9 C1_9 C4_9 F8_9 -73.3(18) . . . . ?
Al1 O1_10 C1_10 C4_10 178(3) . . . . ?
Al1 O1_10 C1_10 C3_10 52(4) . . . . ?
Al1 O1_10 C1_10 C2_10 -66(3) . . . . ?
O1_10 C1_10 C2_10 F2_10 -167.3(17) . . . . ?
C4_10 C1_10 C2_10 F2_10 -47.7(18) . . . . ?
C3_10 C1_10 C2_10 F2_10 70.8(17) . . . . ?
O1_10 C1_10 C2_10 F3_10 72.7(17) . . . . ?
C4_10 C1_10 C2_10 F3_10 -167.6(15) . . . . ?
C3_10 C1_10 C2_10 F3_10 -49.1(17) . . . . ?
O1_10 C1_10 C2_10 F1_10 -50.2(18) . . . . ?
C4_10 C1_10 C2_10 F1_10 69.5(17) . . . . ?
C3_10 C1_10 C2_10 F1_10 -172.0(15) . . . . ?
O1_10 C1_10 C3_10 F5_10 -56.5(19) . . . . ?
C4_10 C1_10 C3_10 F5_10 176.9(15) . . . . ?
C2_10 C1_10 C3_10 F5_10 61.7(17) . . . . ?
O1_10 C1_10 C3_10 F4_10 77.4(19) . . . . ?
C4_10 C1_10 C3_10 F4_10 -49.2(18) . . . . ?
C2_10 C1_10 C3_10 F4_10 -164.3(15) . . . . ?
O1_10 C1_10 C3_10 F6_10 -171.7(17) . . . . ?
C4_10 C1_10 C3_10 F6_10 61.7(17) . . . . ?
C2_10 C1_10 C3_10 F6_10 -53.4(17) . . . . ?
O1_10 C1_10 C4_10 F8_10 175.8(17) . . . . ?
C3_10 C1_10 C4_10 F8_10 -56.8(17) . . . . ?
C2_10 C1_10 C4_10 F8_10 58.9(16) . . . . ?
O1_10 C1_10 C4_10 F9_10 63.5(19) . . . . ?
C3_10 C1_10 C4_10 F9_10 -169.1(15) . . . . ?
C2_10 C1_10 C4_10 F9_10 -53.4(17) . . . . ?
O1_10 C1_10 C4_10 F7_10 -57.0(19) . . . . ?
C3_10 C1_10 C4_10 F7_10 70.4(17) . . . . ?
C2_10 C1_10 C4_10 F7_10 -173.9(15) . . . . ?
Al1 O1_11 C1_11 C2_11 -7(5) . . . . ?
Al1 O1_11 C1_11 C4_11 -129(4) . . . . ?
Al1 O1_11 C1_11 C3_11 113(4) . . . . ?
O1_11 C1_11 C2_11 F2_11 -164(2) . . . . ?
C4_11 C1_11 C2_11 F2_11 -45(2) . . . . ?
C3_11 C1_11 C2_11 F2_11 79(2) . . . . ?
O1_11 C1_11 C2_11 F3_11 77(3) . . . . ?
C4_11 C1_11 C2_11 F3_11 -164(2) . . . . ?
C3_11 C1_11 C2_11 F3_11 -40(2) . . . . ?
O1_11 C1_11 C2_11 F1_11 -45(2) . . . . ?
C4_11 C1_11 C2_11 F1_11 74(2) . . . . ?
C3_11 C1_11 C2_11 F1_11 -162.1(19) . . . . ?
O1_11 C1_11 C3_11 F6_11 -162(2) . . . . ?
C2_11 C1_11 C3_11 F6_11 -44(2) . . . . ?
C4_11 C1_11 C3_11 F6_11 80(2) . . . . ?
O1_11 C1_11 C3_11 F5_11 -39(2) . . . . ?
C2_11 C1_11 C3_11 F5_11 78(2) . . . . ?
C4_11 C1_11 C3_11 F5_11 -157(2) . . . . ?
O1_11 C1_11 C3_11 F4_11 75(2) . . . . ?
C2_11 C1_11 C3_11 F4_11 -167.3(19) . . . . ?
C4_11 C1_11 C3_11 F4_11 -43(2) . . . . ?
O1_11 C1_11 C4_11 F7_11 -42(2) . . . . ?
C2_11 C1_11 C4_11 F7_11 -161(2) . . . . ?
C3_11 C1_11 C4_11 F7_11 75(2) . . . . ?
O1_11 C1_11 C4_11 F9_11 78(2) . . . . ?
C2_11 C1_11 C4_11 F9_11 -42(2) . . . . ?
C3_11 C1_11 C4_11 F9_11 -165.7(19) . . . . ?
O1_11 C1_11 C4_11 F8_11 -161(2) . . . . ?
C2_11 C1_11 C4_11 F8_11 80(2) . . . . ?
C3_11 C1_11 C4_11 F8_11 -44(2) . . . . ?

