#------------------------------------------------------------------------------
#$Date: 2022-09-06 12:55:41 +0300 (Tue, 06 Sep 2022) $
#$Revision: 277655 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/74/1567453.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_1567453
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         '2(C24 Al2 F55 O6), C14 O14 Os3, C6 H2 F4'
_chemical_formula_sum            'C68 H2 Al4 F114 O26 Os3'
_chemical_formula_weight         4079.22
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
FinalCif V98 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2022-02-14 deposited with the CCDC.	2022-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                102.689(9)
_cell_angle_beta                 103.941(14)
_cell_angle_gamma                92.667(9)
_cell_formula_units_Z            1
_cell_length_a                   11.810(4)
_cell_length_b                   12.939(2)
_cell_length_c                   19.507(5)
_cell_measurement_reflns_used    9171
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.506
_cell_measurement_theta_min      2.1715
_cell_volume                     2806.8(13)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(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 0.976
_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  0.0673
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            86130
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.091
_diffrn_reflns_theta_min         1.622
_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    3.677
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.7042
_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            white
_exptl_crystal_density_diffrn    2.413
_exptl_crystal_description       block
_exptl_crystal_F_000             1924
_exptl_crystal_recrystallization_method
'diffusion of n-pentane in 1,2,3,4-tetrafluorobenzene'
_exptl_crystal_size_max          0.103
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.071
_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_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1142
_refine_ls_number_reflns         19196
_refine_ls_number_restraints     8318
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0434P)²+6.9523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.1020
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14185
_reflns_number_total             19196
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc02358j2.cif
_cod_data_source_block           p-1_a_CCDC2
_cod_depositor_comments
'Adding full bibliography for 1567449--1567458.cif.'
_cod_original_cell_volume        2806.9(13)
_cod_database_code               1567453
_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.
;
_shelx_estimated_absorpt_t_min   0.703
_shelx_estimated_absorpt_t_max   0.780
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_
_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'
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_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_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) . . . . ?
