#------------------------------------------------------------------------------
#$Date: 2022-09-06 12:55:41 +0300 (Tue, 06 Sep 2022) $
#$Revision: 277655 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/74/1567454.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1567454
loop_
_publ_author_name
'Sellin, Malte'
'Friedmann, Christian'
'Mayländer, Maximilian'
'Richert, Sabine'
'Krossing, Ingo'
_publ_section_title
;
 Towards clustered carbonyl cations [M3(CO)14]2+ (M = Ru, Os): the need
 for innocent deelectronation
;
_journal_issue                   32
_journal_name_full               'Chemical Science'
_journal_page_first              9147
_journal_page_last               9158
_journal_paper_doi               10.1039/D2SC02358J
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C22 Al F36 I3 O10 Ru2'
_chemical_formula_sum            'C22 Al F36 I3 O10 Ru2'
_chemical_formula_weight         1718.04
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_primary     direct
_audit_creation_method
;
FinalCif V98 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2022-02-22 deposited with the CCDC.	2022-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.581(3)
_cell_length_b                   13.756(2)
_cell_length_c                   16.816(3)
_cell_measurement_reflns_used    9620
_cell_measurement_temperature    109(2)
_cell_measurement_theta_max      32.2625
_cell_measurement_theta_min      2.2045
_cell_volume                     4298.2(12)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection
'Bruker BIS V6.2.15 Patch 4/2021-03-15 && APEX4 2021.10-0'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS (G. Sheldrick)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      109(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            182411
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.198
_diffrn_reflns_theta_min         1.633
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    3.083
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6944
_exptl_absorpt_correction_type   multi-scan
_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_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.655
_exptl_crystal_description       block
_exptl_crystal_F_000             3184
_exptl_crystal_recrystallization_method
'diffusion of n-pentane in 1,2,3,4-tetrafluorobenzene'
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_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_goodness_of_fit_ref   1.193
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1110
_refine_ls_number_reflns         8508
_refine_ls_number_restraints     12323
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+46.9395P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1107
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7398
_reflns_number_total             8508
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc02358j2.cif
_cod_data_source_block           065_xm
_cod_depositor_comments
'Adding full bibliography for 1567449--1567458.cif.'
_cod_original_cell_volume        4298.3(13)
_cod_database_code               1567454
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
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'
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_
_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'
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_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_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) . . . . ?
