#------------------------------------------------------------------------------
#$Date: 2022-03-31 13:10:14 +0300 (Thu, 31 Mar 2022) $
#$Revision: 274176 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/75/1557541.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_1557541
loop_
_publ_author_name
'Bohnenberger, Jan'
'Schmitt, Manuel'
'Feuerstein, Wolfram'
'Krummenacher, Ivo'
'Butschke, Burkhard'
'Czajka, Jakub'
'Malinowski, Przemysław J.'
'Breher, Frank'
'Krossing, Ingo'
_publ_section_title
;
 Completing the triad: synthesis and full characterization of homoleptic
 and heteroleptic carbonyl and nitrosyl complexes of the group VI metals
;
_journal_issue                   14
_journal_name_full               'Chemical Science'
_journal_page_first              3592
_journal_page_last               3603
_journal_paper_doi               10.1039/C9SC06445A
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'C16 Al F36 O4, C6 I O6 W'
_chemical_formula_sum            'C22 Al F36 I O10 W'
_chemical_formula_weight         1445.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-09-09 deposited with the CCDC.	2020-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.764(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.4380(6)
_cell_length_b                   28.3511(10)
_cell_length_c                   17.5878(6)
_cell_measurement_reflns_used    9436
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.721
_cell_measurement_theta_min      4.458
_cell_volume                     7664.2(5)
_computing_cell_refinement       'SAINT V8.38A (1, 2016)'
_computing_data_collection       'APEX2 v2013..6-2'
_computing_data_reduction        'SAINT V8.38A (1, 2016)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  ShelXle-861
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart ApexII Quazar'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            199573
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.430
_diffrn_reflns_theta_min         1.325
_diffrn_source                   'INCOATEC Mo Microsource'
_exptl_absorpt_coefficient_mu    4.070
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5572
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.506
_exptl_crystal_description       block
_exptl_crystal_F_000             5408
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         4.912
_refine_diff_density_min         -2.188
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1273
_refine_ls_number_reflns         15706
_refine_ls_number_restraints     1956
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0427
_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)+(0.0598P)²+79.7821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1208
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13770
_reflns_number_total             15706
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc06445a2.cif
_cod_data_source_block           p21c_neu_a
_cod_depositor_comments
;

 Adding full bibliography for 1557531--1557542.cif.

2022-03-31
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C44 Al2 F72 I2 O20 W2'
_cod_original_formula_weight         2891.90
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557541
_shelx_shelxl_version_number     2016/6
_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'
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
O1_8 O 0.2561(3) 0.68455(15) 0.0475(3) 0.0170(9) Uani 1 1 d . U . . .
C1_8 C 0.2191(4) 0.7276(2) 0.0342(4) 0.0180(11) Uani 1 1 d . U . . .
C2_8 C 0.1675(4) 0.7377(2) 0.0919(4) 0.0232(13) Uani 1 1 d . U . . .
F1_8 F 0.1283(3) 0.69824(15) 0.1028(3) 0.0322(9) Uani 1 1 d . U . . .
F2_8 F 0.1056(3) 0.77044(15) 0.0622(3) 0.0335(10) Uani 1 1 d . U . . .
F3_8 F 0.2188(3) 0.75178(15) 0.1650(2) 0.0323(9) Uani 1 1 d . U . . .
C3_8 C 0.2902(4) 0.7664(2) 0.0491(4) 0.0237(13) Uani 1 1 d . U . . .
F4_8 F 0.3224(3) 0.76662(15) -0.0096(3) 0.0322(9) Uani 1 1 d . U . . .
F5_8 F 0.3566(3) 0.75825(14) 0.1183(3) 0.0300(9) Uani 1 1 d . U . . .
F6_8 F 0.2601(3) 0.80968(14) 0.0544(3) 0.0363(10) Uani 1 1 d . U . . .
C4_8 C 0.1549(4) 0.7301(2) -0.0557(4) 0.0236(13) Uani 1 1 d . U . . .
F7_8 F 0.1906(3) 0.71150(15) -0.1048(2) 0.0297(9) Uani 1 1 d . U . . .
F8_8 F 0.1327(3) 0.77459(15) -0.0803(3) 0.0311(9) Uani 1 1 d . U . . .
F9_8 F 0.0827(3) 0.70651(15) -0.0642(3) 0.0307(9) Uani 1 1 d . U . . .
O1_7 O 0.2999(3) 0.58921(15) 0.0819(3) 0.0191(9) Uani 1 1 d . U . . .
C1_7 C 0.2383(4) 0.5591(2) 0.0367(4) 0.0202(12) Uani 1 1 d . U . . .
C2_7 C 0.2822(5) 0.5106(2) 0.0370(5) 0.0265(13) Uani 1 1 d . U . . .
F1_7 F 0.3281(3) 0.51077(15) -0.0122(3) 0.0330(10) Uani 1 1 d . U . . .
F2_7 F 0.2252(3) 0.47489(14) 0.0135(3) 0.0358(10) Uani 1 1 d . U . . .
F3_7 F 0.3375(3) 0.50049(14) 0.1118(3) 0.0316(9) Uani 1 1 d . U . . .
C3_7 C 0.1646(4) 0.5528(2) 0.0732(4) 0.0249(13) Uani 1 1 d . U . . .
F4_7 F 0.1426(3) 0.59495(15) 0.0945(3) 0.0329(10) Uani 1 1 d . U . . .
F5_7 F 0.1938(3) 0.52717(15) 0.1410(3) 0.0348(10) Uani 1 1 d . U . . .
F6_7 F 0.0942(3) 0.53228(17) 0.0228(3) 0.0407(11) Uani 1 1 d . U . . .
C4_7 C 0.1957(5) 0.5768(2) -0.0527(4) 0.0261(13) Uani 1 1 d . U . . .
F7_7 F 0.1343(3) 0.60868(15) -0.0594(3) 0.0331(10) Uani 1 1 d . U . . .
F8_7 F 0.1601(3) 0.54156(16) -0.1041(3) 0.0393(11) Uani 1 1 d . U . . .
F9_7 F 0.2552(3) 0.59640(16) -0.0775(3) 0.0317(9) Uani 1 1 d . U . . .
O1_6 O 0.3111(3) 0.65557(16) 0.2084(3) 0.0193(9) Uani 1 1 d . U . . .
C1_6 C 0.3423(4) 0.6484(2) 0.2896(4) 0.0204(12) Uani 1 1 d . U . . .
C2_6 C 0.4142(4) 0.6852(3) 0.3317(4) 0.0279(14) Uani 1 1 d . U . . .
F1_6 F 0.4883(3) 0.6732(2) 0.3216(3) 0.0433(12) Uani 1 1 d . U . . .
F2_6 F 0.4313(3) 0.68809(18) 0.4118(2) 0.0371(11) Uani 1 1 d . U . . .
F3_6 F 0.3921(3) 0.72777(17) 0.2999(3) 0.0419(11) Uani 1 1 d . U . . .
C3_6 C 0.2649(5) 0.6555(3) 0.3204(4) 0.0254(13) Uani 1 1 d . U . . .
F4_6 F 0.1941(3) 0.63369(17) 0.2716(3) 0.0353(10) Uani 1 1 d . U . . .
F5_6 F 0.2447(3) 0.70105(15) 0.3195(3) 0.0304(9) Uani 1 1 d . U . . .
F6_6 F 0.2821(3) 0.63945(16) 0.3956(2) 0.0317(9) Uani 1 1 d . U . . .
C4_6 C 0.3789(5) 0.5977(3) 0.3106(4) 0.0326(15) Uani 1 1 d . U . . .
F7_6 F 0.3141(4) 0.56615(16) 0.2917(3) 0.0440(12) Uani 1 1 d . U . . .
F8_6 F 0.4255(3) 0.59237(19) 0.3892(3) 0.0433(12) Uani 1 1 d . U . . .
F9_6 F 0.4287(3) 0.58682(18) 0.2678(3) 0.0433(12) Uani 1 1 d . U . . .
O1_5 O 0.4331(3) 0.65707(16) 0.1296(3) 0.0202(9) Uani 1 1 d . U . . .
C1_5 C 0.5004(4) 0.6507(2) 0.1052(4) 0.0195(12) Uani 1 1 d . U . . .
C2_5 C 0.4884(5) 0.6811(3) 0.0274(4) 0.0262(13) Uani 1 1 d . U . . .
F1_5 F 0.4074(3) 0.67598(17) -0.0254(3) 0.0356(10) Uani 1 1 d . U . . .
F2_5 F 0.5425(3) 0.66831(16) -0.0105(3) 0.0330(10) Uani 1 1 d . U . . .
F3_5 F 0.5012(3) 0.72628(15) 0.0453(3) 0.0343(10) Uani 1 1 d . U . . .
C3_5 C 0.5845(4) 0.6680(3) 0.1742(4) 0.0272(14) Uani 1 1 d . U . . .
F4_5 F 0.6083(3) 0.63659(18) 0.2353(3) 0.0373(10) Uani 1 1 d . U . . .
F5_5 F 0.5705(3) 0.70841(17) 0.2043(3) 0.0345(10) Uani 1 1 d . U . . .
F6_5 F 0.6519(3) 0.67371(17) 0.1496(3) 0.0364(10) Uani 1 1 d . U . . .
C4_5 C 0.5122(4) 0.5983(3) 0.0858(5) 0.0255(13) Uani 1 1 d . U . . .
F7_5 F 0.4984(3) 0.57029(15) 0.1404(3) 0.0339(10) Uani 1 1 d . U . . .
F8_5 F 0.5917(3) 0.58864(15) 0.0850(3) 0.0332(10) Uani 1 1 d . U . . .
F9_5 F 0.4553(3) 0.58593(15) 0.0132(3) 0.0322(9) Uani 1 1 d . U . . .
O1_4 O 0.8278(3) 0.67175(15) 0.5597(3) 0.0187(9) Uani 1 1 d . U . . .
C1_4 C 0.7821(4) 0.7051(2) 0.5066(4) 0.0203(12) Uani 1 1 d . U . . .
C2_4 C 0.7104(5) 0.7263(3) 0.5332(5) 0.0325(15) Uani 1 1 d . U . . .
F1_4 F 0.6686(3) 0.69282(18) 0.5573(3) 0.0403(11) Uani 1 1 d . U . . .
F2_4 F 0.6530(3) 0.75191(19) 0.4762(3) 0.0499(13) Uani 1 1 d . U . . .
F3_4 F 0.7470(4) 0.75487(17) 0.5986(3) 0.0475(13) Uani 1 1 d . U . . .
C3_4 C 0.8479(5) 0.7440(2) 0.5042(4) 0.0267(14) Uani 1 1 d . U . . .
F4_4 F 0.8943(3) 0.73131(15) 0.4603(3) 0.0344(10) Uani 1 1 d . U . . .
F5_4 F 0.9034(3) 0.75285(15) 0.5797(3) 0.0424(12) Uani 1 1 d . U . . .
F6_4 F 0.8085(3) 0.78489(14) 0.4748(3) 0.0347(10) Uani 1 1 d . U . . .
C4_4 C 0.7395(5) 0.6843(3) 0.4189(4) 0.0259(13) Uani 1 1 d . U . . .
F7_4 F 0.7929(3) 0.65524(15) 0.4019(3) 0.0327(10) Uani 1 1 d . U . . .
F8_4 F 0.7175(3) 0.71841(16) 0.3631(2) 0.0348(10) Uani 1 1 d . U . . .
F9_4 F 0.6680(3) 0.66026(17) 0.4129(3) 0.0374(10) Uani 1 1 d . U . . .
O1_3 O 0.7601(3) 0.58148(15) 0.5330(3) 0.0193(9) Uani 1 1 d . U . . .
C1_3 C 0.7146(4) 0.5400(2) 0.5195(4) 0.0208(12) Uani 1 1 d . U . . .
C2_3 C 0.7780(5) 0.4980(2) 0.5537(5) 0.0272(14) Uani 1 1 d . U . . .
F1_3 F 0.8255(3) 0.48989(15) 0.5078(3) 0.0325(10) Uani 1 1 d . U . . .
F2_3 F 0.7360(3) 0.45797(15) 0.5561(3) 0.0382(11) Uani 1 1 d . U . . .
F3_3 F 0.8326(3) 0.50696(15) 0.6281(3) 0.0353(10) Uani 1 1 d . U . . .
C3_3 C 0.6459(5) 0.5403(3) 0.5612(6) 0.0414(18) Uani 1 1 d . U . . .
F4_3 F 0.6071(3) 0.5813(2) 0.5526(4) 0.0588(16) Uani 1 1 d . U . . .
F5_3 F 0.6836(4) 0.53194(19) 0.6416(3) 0.0516(13) Uani 1 1 d . U . . .
F6_3 F 0.5851(3) 0.5076(2) 0.5304(4) 0.0648(18) Uani 1 1 d . U . . .
C4_3 C 0.6700(5) 0.5347(3) 0.4261(5) 0.0312(15) Uani 1 1 d . U . . .
F7_3 F 0.6015(3) 0.56300(18) 0.3990(3) 0.0553(15) Uani 1 1 d . U . . .
F8_3 F 0.6406(3) 0.49037(15) 0.4058(3) 0.0366(11) Uani 1 1 d . U . . .
F9_3 F 0.7238(3) 0.54477(18) 0.3882(3) 0.0410(11) Uani 1 1 d . U . . .
O1_2 O 0.7905(3) 0.62064(15) 0.6851(3) 0.0177(9) Uani 1 1 d . U . . .
C1_2 C 0.8066(4) 0.6325(2) 0.7636(4) 0.0191(12) Uani 1 1 d . U . . .
C2_2 C 0.8883(4) 0.6635(3) 0.7990(4) 0.0250(13) Uani 1 1 d . U . . .
F1_2 F 0.9599(3) 0.63604(18) 0.8203(3) 0.0381(11) Uani 1 1 d . U . . .
F2_2 F 0.8917(3) 0.68705(15) 0.8654(2) 0.0276(9) Uani 1 1 d . U . . .
F3_2 F 0.8962(3) 0.69386(14) 0.7454(2) 0.0264(8) Uani 1 1 d . U . . .
C3_2 C 0.7266(5) 0.6622(3) 0.7650(5) 0.0297(14) Uani 1 1 d . U . . .
F4_2 F 0.6528(3) 0.64255(17) 0.7163(3) 0.0357(10) Uani 1 1 d . U . . .
F5_2 F 0.7300(3) 0.70630(16) 0.7419(3) 0.0403(11) Uani 1 1 d . U . . .
F6_2 F 0.7203(3) 0.66241(19) 0.8399(3) 0.0438(12) Uani 1 1 d . U . . .
C4_2 C 0.8154(5) 0.5875(3) 0.8145(5) 0.0346(15) Uani 1 1 d . U . . .
F7_2 F 0.7348(3) 0.56816(17) 0.7995(3) 0.0418(11) Uani 1 1 d . U . . .
F8_2 F 0.8508(4) 0.5961(2) 0.8948(3) 0.0560(15) Uani 1 1 d . U . . .
F9_2 F 0.8662(3) 0.55580(16) 0.7956(3) 0.0424(11) Uani 1 1 d . U . . .
O1_1 O 0.9349(3) 0.59915(16) 0.6430(3) 0.0180(9) Uani 1 1 d . U . . .
C1_1 C 1.0114(4) 0.5964(2) 0.6304(4) 0.0157(11) Uani 1 1 d . U . . .
C2_1 C 0.9990(4) 0.6030(2) 0.5390(4) 0.0202(12) Uani 1 1 d . U . . .
F1_1 F 0.9278(3) 0.58130(15) 0.4916(2) 0.0283(9) Uani 1 1 d . U . . .
F2_1 F 1.0671(3) 0.58526(16) 0.5224(2) 0.0289(9) Uani 1 1 d . U . . .
F3_1 F 0.9923(3) 0.64827(15) 0.5185(2) 0.0277(9) Uani 1 1 d . U . . .
C3_1 C 1.0753(4) 0.6345(2) 0.6826(4) 0.0210(12) Uani 1 1 d . U . . .
F4_1 F 1.1049(3) 0.62282(16) 0.7607(2) 0.0294(9) Uani 1 1 d . U . . .
F5_1 F 1.0350(3) 0.67573(14) 0.6750(3) 0.0282(9) Uani 1 1 d . U . . .
F6_1 F 1.1441(2) 0.64070(14) 0.6596(3) 0.0259(8) Uani 1 1 d . U . . .
C4_1 C 1.0507(4) 0.5463(2) 0.6584(4) 0.0235(13) Uani 1 1 d . U . . .
F7_1 F 1.0402(3) 0.53430(15) 0.7267(3) 0.0299(9) Uani 1 1 d . U . . .
F8_1 F 1.1357(2) 0.54478(15) 0.6710(3) 0.0306(9) Uani 1 1 d . U . . .
F9_1 F 1.0109(3) 0.51398(14) 0.6028(3) 0.0303(9) Uani 1 1 d . U . . .
W1 W 0.43755(2) 0.88862(2) 0.24054(2) 0.01660(7) Uani 1 1 d . . . . .
O1 O 0.5313(4) 0.78865(19) 0.2835(4) 0.0401(14) Uani 1 1 d . U . . .
C1 C 0.4967(5) 0.8237(2) 0.2657(5) 0.0274(15) Uani 1 1 d . U . . .
I1 I 0.37004(3) 0.96144(2) 0.30516(3) 0.02642(11) Uani 1 1 d . . . . .
W2 W -0.07289(2) 0.62695(2) 0.18880(2) 0.01937(8) Uani 1 1 d . . . . .
O2 O 0.5968(3) 0.9069(2) 0.4089(3) 0.0363(13) Uani 1 1 d . U . . .
C2 C 0.5417(4) 0.8987(3) 0.3511(4) 0.0252(14) Uani 1 1 d . U . . .
I2 I -0.17407(3) 0.57005(2) 0.24759(3) 0.03299(12) Uani 1 1 d . . . . .
Al05 Al 0.82856(11) 0.61821(6) 0.60546(11) 0.0118(3) Uani 1 1 d . U . . .
O5 O 0.3040(3) 0.82824(18) 0.3004(3) 0.0270(9) Uani 1 1 d . U . . .
C5 C 0.3504(4) 0.8479(3) 0.2862(5) 0.0270(9) Uani 1 1 d . U . . .
C4 C 0.3180(4) 0.8989(2) 0.1435(4) 0.0183(12) Uani 1 1 d . U . . .
O4 O 0.2547(3) 0.90547(17) 0.0929(3) 0.0259(10) Uani 1 1 d . U . . .
C3 C 0.5080(4) 0.9449(2) 0.2156(4) 0.0204(12) Uani 1 1 d . U . . .
O3 O 0.5449(3) 0.97640(17) 0.2058(3) 0.0277(11) Uani 1 1 d . U . . .
Al06 Al 0.32567(11) 0.64619(6) 0.11693(11) 0.0138(3) Uani 1 1 d . U . . .
O6 O 0.4723(4) 0.8530(2) 0.0827(3) 0.0384(13) Uani 1 1 d . U . . .
C6 C 0.4607(5) 0.8650(3) 0.1402(5) 0.0285(14) Uani 1 1 d . U . . .
C12 C -0.0321(5) 0.5613(3) 0.1599(5) 0.0278(14) Uani 1 1 d . U . . .
O12 O -0.0096(4) 0.5255(2) 0.1465(4) 0.0424(14) Uani 1 1 d . U . . .
C11 C -0.0396(4) 0.6404(2) 0.0882(4) 0.0211(13) Uani 1 1 d . U . . .
O11 O -0.0246(3) 0.64643(19) 0.0315(3) 0.0291(11) Uani 1 1 d . U . . .
C10 C -0.1930(4) 0.6319(2) 0.0920(4) 0.0215(13) Uani 1 1 d . U . . .
O10 O -0.2581(3) 0.63397(19) 0.0414(3) 0.0302(11) Uani 1 1 d . U . . .
C9 C -0.1366(4) 0.6787(2) 0.2346(4) 0.0244(14) Uani 1 1 d . U . . .
O9 O -0.1698(3) 0.70456(19) 0.2615(3) 0.0322(11) Uani 1 1 d . U . . .
C8 C 0.0081(4) 0.6850(2) 0.2141(4) 0.0201(12) Uani 1 1 d . U . . .
O8 O 0.0509(3) 0.71685(19) 0.2304(3) 0.0286(11) Uani 1 1 d . U . . .
C7 C 0.0239(5) 0.6077(3) 0.2994(5) 0.0312(16) Uani 1 1 d . U . . .
O7 O 0.0749(4) 0.5960(3) 0.3592(3) 0.0459(16) Uani 1 1 d . U . . .
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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
C1_8 O1_8 Al06 146.9(4) . . ?
O1_8 C1_8 C3_8 110.2(5) . . ?
O1_8 C1_8 C4_8 108.6(5) . . ?
C3_8 C1_8 C4_8 109.7(5) . . ?
O1_8 C1_8 C2_8 111.6(5) . . ?
C3_8 C1_8 C2_8 108.0(5) . . ?
C4_8 C1_8 C2_8 108.8(5) . . ?
F3_8 C2_8 F1_8 106.7(6) . . ?
F3_8 C2_8 F2_8 107.6(5) . . ?
F1_8 C2_8 F2_8 107.3(5) . . ?
F3_8 C2_8 C1_8 112.3(5) . . ?
F1_8 C2_8 C1_8 109.9(5) . . ?
F2_8 C2_8 C1_8 112.7(5) . . ?
F4_8 C3_8 F5_8 106.8(6) . . ?
F4_8 C3_8 F6_8 108.2(5) . . ?
F5_8 C3_8 F6_8 107.4(6) . . ?
F4_8 C3_8 C1_8 110.9(6) . . ?
F5_8 C3_8 C1_8 110.7(5) . . ?
F6_8 C3_8 C1_8 112.7(5) . . ?
F7_8 C4_8 F9_8 108.3(6) . . ?
F7_8 C4_8 F8_8 107.3(6) . . ?
F9_8 C4_8 F8_8 107.9(5) . . ?
F7_8 C4_8 C1_8 110.4(5) . . ?
F9_8 C4_8 C1_8 110.5(5) . . ?
F8_8 C4_8 C1_8 112.2(6) . . ?
C1_7 O1_7 Al06 147.2(4) . . ?
O1_7 C1_7 C2_7 107.9(5) . . ?
O1_7 C1_7 C4_7 111.4(5) . . ?
C2_7 C1_7 C4_7 109.2(6) . . ?
O1_7 C1_7 C3_7 111.1(5) . . ?
C2_7 C1_7 C3_7 108.9(5) . . ?
C4_7 C1_7 C3_7 108.3(5) . . ?
F1_7 C2_7 F3_7 107.2(6) . . ?
F1_7 C2_7 F2_7 107.3(6) . . ?
F3_7 C2_7 F2_7 107.3(6) . . ?
F1_7 C2_7 C1_7 111.4(6) . . ?
F3_7 C2_7 C1_7 110.2(6) . . ?
F2_7 C2_7 C1_7 113.2(6) . . ?
F6_7 C3_7 F5_7 108.3(6) . . ?
F6_7 C3_7 F4_7 108.8(6) . . ?
F5_7 C3_7 F4_7 106.4(6) . . ?
F6_7 C3_7 C1_7 113.4(6) . . ?
F5_7 C3_7 C1_7 110.1(6) . . ?
F4_7 C3_7 C1_7 109.6(5) . . ?
F9_7 C4_7 F7_7 108.1(6) . . ?
F9_7 C4_7 F8_7 106.8(6) . . ?
F7_7 C4_7 F8_7 108.2(6) . . ?
F9_7 C4_7 C1_7 110.3(6) . . ?
F7_7 C4_7 C1_7 111.3(6) . . ?
F8_7 C4_7 C1_7 112.0(6) . . ?
C1_6 O1_6 Al06 146.6(4) . . ?
O1_6 C1_6 C4_6 111.2(6) . . ?
O1_6 C1_6 C2_6 110.0(5) . . ?
C4_6 C1_6 C2_6 110.1(6) . . ?
O1_6 C1_6 C3_6 107.3(5) . . ?
C4_6 C1_6 C3_6 109.5(6) . . ?
C2_6 C1_6 C3_6 108.8(6) . . ?
F3_6 C2_6 F1_6 107.5(6) . . ?
F3_6 C2_6 F2_6 108.2(6) . . ?
F1_6 C2_6 F2_6 107.1(5) . . ?
F3_6 C2_6 C1_6 111.2(5) . . ?
F1_6 C2_6 C1_6 110.0(6) . . ?
F2_6 C2_6 C1_6 112.6(6) . . ?
F4_6 C3_6 F6_6 108.1(6) . . ?
F4_6 C3_6 F5_6 106.6(6) . . ?
F6_6 C3_6 F5_6 108.0(6) . . ?
F4_6 C3_6 C1_6 110.4(6) . . ?
F6_6 C3_6 C1_6 112.8(6) . . ?
F5_6 C3_6 C1_6 110.7(6) . . ?
F8_6 C4_6 F9_6 108.5(6) . . ?
F8_6 C4_6 F7_6 107.2(6) . . ?
F9_6 C4_6 F7_6 107.4(7) . . ?
F8_6 C4_6 C1_6 112.7(6) . . ?
F9_6 C4_6 C1_6 110.2(6) . . ?
F7_6 C4_6 C1_6 110.7(6) . . ?
C1_5 O1_5 Al06 149.5(4) . . ?
O1_5 C1_5 C4_5 112.5(5) . . ?
O1_5 C1_5 C3_5 108.3(5) . . ?
C4_5 C1_5 C3_5 109.1(5) . . ?
O1_5 C1_5 C2_5 110.1(5) . . ?
C4_5 C1_5 C2_5 108.8(6) . . ?
C3_5 C1_5 C2_5 108.0(5) . . ?
F3_5 C2_5 F1_5 107.9(6) . . ?
F3_5 C2_5 F2_5 107.7(6) . . ?
F1_5 C2_5 F2_5 107.4(6) . . ?
F3_5 C2_5 C1_5 111.5(6) . . ?
F1_5 C2_5 C1_5 109.5(5) . . ?
F2_5 C2_5 C1_5 112.7(6) . . ?
F5_5 C3_5 F6_5 108.0(6) . . ?
F5_5 C3_5 F4_5 107.3(6) . . ?
F6_5 C3_5 F4_5 107.5(6) . . ?
F5_5 C3_5 C1_5 110.7(5) . . ?
F6_5 C3_5 C1_5 113.2(6) . . ?
F4_5 C3_5 C1_5 109.9(6) . . ?
F7_5 C4_5 F9_5 107.0(6) . . ?
F7_5 C4_5 F8_5 107.6(6) . . ?
F9_5 C4_5 F8_5 107.0(6) . . ?
F7_5 C4_5 C1_5 110.3(6) . . ?
F9_5 C4_5 C1_5 111.2(6) . . ?
F8_5 C4_5 C1_5 113.3(6) . . ?
C1_4 O1_4 Al05 148.4(4) . . ?
O1_4 C1_4 C2_4 111.2(6) . . ?
O1_4 C1_4 C3_4 107.0(5) . . ?
C2_4 C1_4 C3_4 110.3(6) . . ?
O1_4 C1_4 C4_4 111.2(5) . . ?
C2_4 C1_4 C4_4 108.9(6) . . ?
C3_4 C1_4 C4_4 108.3(5) . . ?
F2_4 C2_4 F1_4 108.9(7) . . ?
F2_4 C2_4 F3_4 107.4(6) . . ?
F1_4 C2_4 F3_4 106.2(6) . . ?
F2_4 C2_4 C1_4 113.7(6) . . ?
F1_4 C2_4 C1_4 110.9(6) . . ?
F3_4 C2_4 C1_4 109.5(6) . . ?
F4_4 C3_4 F6_4 108.2(6) . . ?
F4_4 C3_4 F5_4 107.5(6) . . ?
F6_4 C3_4 F5_4 106.5(6) . . ?
F4_4 C3_4 C1_4 112.2(6) . . ?
F6_4 C3_4 C1_4 112.3(6) . . ?
F5_4 C3_4 C1_4 110.0(6) . . ?
F7_4 C4_4 F9_4 107.8(6) . . ?
F7_4 C4_4 F8_4 108.4(6) . . ?
F9_4 C4_4 F8_4 108.1(5) . . ?
F7_4 C4_4 C1_4 111.0(5) . . ?
F9_4 C4_4 C1_4 110.2(6) . . ?
F8_4 C4_4 C1_4 111.1(6) . . ?
C1_3 O1_3 Al05 145.4(4) . . ?
O1_3 C1_3 C4_3 107.0(6) . . ?
O1_3 C1_3 C3_3 111.0(5) . . ?
C4_3 C1_3 C3_3 110.6(6) . . ?
O1_3 C1_3 C2_3 109.9(5) . . ?
C4_3 C1_3 C2_3 109.6(5) . . ?
C3_3 C1_3 C2_3 108.8(6) . . ?
F3_3 C2_3 F1_3 107.2(6) . . ?
F3_3 C2_3 F2_3 108.0(6) . . ?
F1_3 C2_3 F2_3 107.1(6) . . ?
F3_3 C2_3 C1_3 111.3(6) . . ?
F1_3 C2_3 C1_3 110.8(6) . . ?
F2_3 C2_3 C1_3 112.3(6) . . ?
F4_3 C3_3 F6_3 107.9(7) . . ?
F4_3 C3_3 F5_3 107.6(7) . . ?
F6_3 C3_3 F5_3 107.7(8) . . ?
F4_3 C3_3 C1_3 111.0(7) . . ?
F6_3 C3_3 C1_3 111.8(6) . . ?
F5_3 C3_3 C1_3 110.7(7) . . ?
F9_3 C4_3 F7_3 109.0(7) . . ?
F9_3 C4_3 F8_3 108.0(6) . . ?
F7_3 C4_3 F8_3 106.8(6) . . ?
F9_3 C4_3 C1_3 111.5(6) . . ?
F7_3 C4_3 C1_3 110.2(6) . . ?
F8_3 C4_3 C1_3 111.2(6) . . ?
C1_2 O1_2 Al05 147.4(4) . . ?
O1_2 C1_2 C4_2 109.3(6) . . ?
O1_2 C1_2 C2_2 112.4(5) . . ?
C4_2 C1_2 C2_2 110.5(6) . . ?
O1_2 C1_2 C3_2 106.8(5) . . ?
C4_2 C1_2 C3_2 110.1(6) . . ?
C2_2 C1_2 C3_2 107.7(5) . . ?
F3_2 C2_2 F2_2 108.5(6) . . ?
F3_2 C2_2 F1_2 106.1(6) . . ?
F2_2 C2_2 F1_2 106.6(5) . . ?
F3_2 C2_2 C1_2 112.1(6) . . ?
F2_2 C2_2 C1_2 113.6(6) . . ?
F1_2 C2_2 C1_2 109.5(6) . . ?
F5_2 C3_2 F4_2 109.0(6) . . ?
F5_2 C3_2 F6_2 108.6(6) . . ?
F4_2 C3_2 F6_2 105.1(6) . . ?
F5_2 C3_2 C1_2 112.0(6) . . ?
F4_2 C3_2 C1_2 110.1(6) . . ?
F6_2 C3_2 C1_2 111.8(6) . . ?
F9_2 C4_2 F8_2 107.8(7) . . ?
F9_2 C4_2 F7_2 109.1(6) . . ?
F8_2 C4_2 F7_2 107.6(6) . . ?
F9_2 C4_2 C1_2 110.5(6) . . ?
F8_2 C4_2 C1_2 112.1(6) . . ?
F7_2 C4_2 C1_2 109.5(6) . . ?
C1_1 O1_1 Al05 146.2(4) . . ?
O1_1 C1_1 C2_1 111.9(5) . . ?
O1_1 C1_1 C3_1 109.4(5) . . ?
C2_1 C1_1 C3_1 109.8(5) . . ?
O1_1 C1_1 C4_1 107.8(5) . . ?
C2_1 C1_1 C4_1 108.8(5) . . ?
C3_1 C1_1 C4_1 109.1(5) . . ?
F1_1 C2_1 F3_1 107.9(5) . . ?
F1_1 C2_1 F2_1 107.8(5) . . ?
F3_1 C2_1 F2_1 107.3(5) . . ?
F1_1 C2_1 C1_1 110.9(5) . . ?
F3_1 C2_1 C1_1 111.5(5) . . ?
F2_1 C2_1 C1_1 111.3(5) . . ?
F5_1 C3_1 F4_1 108.2(5) . . ?
F5_1 C3_1 F6_1 107.4(5) . . ?
F4_1 C3_1 F6_1 107.8(5) . . ?
F5_1 C3_1 C1_1 110.1(5) . . ?
F4_1 C3_1 C1_1 111.1(5) . . ?
F6_1 C3_1 C1_1 112.1(5) . . ?
F7_1 C4_1 F9_1 107.6(6) . . ?
F7_1 C4_1 F8_1 107.8(6) . . ?
F9_1 C4_1 F8_1 108.2(5) . . ?
F7_1 C4_1 C1_1 110.4(5) . . ?
F9_1 C4_1 C1_1 110.7(5) . . ?
F8_1 C4_1 C1_1 111.9(5) . . ?
C6 W1 C1 70.9(3) . . ?
C6 W1 C2 120.2(3) . . ?
C1 W1 C2 75.8(3) . . ?
C6 W1 C3 77.6(3) . . ?
C1 W1 C3 118.0(3) . . ?
C2 W1 C3 76.3(3) . . ?
C6 W1 C4 75.7(3) . . ?
C1 W1 C4 122.0(3) . . ?
C2 W1 C4 160.7(3) . . ?
C3 W1 C4 98.5(2) . . ?
C6 W1 C5 119.1(3) . . ?
C1 W1 C5 76.8(3) . . ?
C2 W1 C5 99.0(3) . . ?
C3 W1 C5 161.8(3) . . ?
C4 W1 C5 80.1(2) . . ?
C6 W1 I1 145.3(2) . . ?
C1 W1 I1 143.8(2) . . ?
C2 W1 I1 80.3(2) . . ?
C3 W1 I1 81.40(18) . . ?
C4 W1 I1 80.53(18) . . ?
C5 W1 I1 80.4(2) . . ?
O1 C1 W1 176.5(7) . . ?
C8 W2 C11 72.0(3) . . ?
C8 W2 C12 121.4(3) . . ?
C11 W2 C12 75.6(3) . . ?
C8 W2 C7 77.8(3) . . ?
C11 W2 C7 119.8(3) . . ?
C12 W2 C7 78.0(3) . . ?
C8 W2 C10 118.0(3) . . ?
C11 W2 C10 75.7(3) . . ?
C12 W2 C10 98.8(3) . . ?
C7 W2 C10 161.9(3) . . ?
C8 W2 C9 74.6(3) . . ?
C11 W2 C9 121.0(3) . . ?
C12 W2 C9 161.4(3) . . ?
C7 W2 C9 98.1(3) . . ?
C10 W2 C9 79.2(3) . . ?
C8 W2 I2 144.26(18) . . ?
C11 W2 I2 143.61(19) . . ?
C12 W2 I2 81.95(19) . . ?
C7 W2 I2 82.0(2) . . ?
C10 W2 I2 79.94(18) . . ?
C9 W2 I2 79.52(19) . . ?
O2 C2 W1 175.8(6) . . ?
O1_4 Al05 O1_3 107.1(2) . . ?
O1_4 Al05 O1_1 107.1(2) . . ?
O1_3 Al05 O1_1 113.7(2) . . ?
O1_4 Al05 O1_2 113.6(2) . . ?
O1_3 Al05 O1_2 107.2(2) . . ?
O1_1 Al05 O1_2 108.2(2) . . ?
O5 C5 W1 173.0(6) . . ?
O4 C4 W1 178.3(6) . . ?
O3 C3 W1 176.1(6) . . ?
O1_7 Al06 O1_5 108.8(2) . . ?
O1_7 Al06 O1_6 112.3(2) . . ?
O1_5 Al06 O1_6 109.0(2) . . ?
O1_7 Al06 O1_8 108.6(2) . . ?
O1_5 Al06 O1_8 111.6(2) . . ?
O1_6 Al06 O1_8 106.6(2) . . ?
O6 C6 W1 177.8(7) . . ?
O12 C12 W2 178.1(6) . . ?
O11 C11 W2 176.9(6) . . ?
O10 C10 W2 178.3(6) . . ?
O9 C9 W2 176.8(6) . . ?
O8 C8 W2 177.1(6) . . ?
O7 C7 W2 177.8(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1_8 C1_8 1.346(7) . ?
O1_8 Al06 1.730(5) . ?
C1_8 C3_8 1.558(9) . ?
C1_8 C4_8 1.561(9) . ?
C1_8 C2_8 1.563(9) . ?
C2_8 F3_8 1.325(8) . ?
C2_8 F1_8 1.337(8) . ?
C2_8 F2_8 1.340(8) . ?
C3_8 F4_8 1.316(8) . ?
C3_8 F5_8 1.336(8) . ?
C3_8 F6_8 1.338(8) . ?
C4_8 F7_8 1.315(8) . ?
C4_8 F9_8 1.322(8) . ?
C4_8 F8_8 1.342(8) . ?
O1_7 C1_7 1.347(8) . ?
O1_7 Al06 1.727(5) . ?
C1_7 C2_7 1.552(9) . ?
C1_7 C4_7 1.561(10) . ?
C1_7 C3_7 1.568(9) . ?
C2_7 F1_7 1.334(8) . ?
C2_7 F3_7 1.339(9) . ?
C2_7 F2_7 1.342(8) . ?
C3_7 F6_7 1.317(8) . ?
C3_7 F5_7 1.332(8) . ?
C3_7 F4_7 1.341(8) . ?
C4_7 F9_7 1.326(8) . ?
C4_7 F7_7 1.329(9) . ?
C4_7 F8_7 1.335(8) . ?
O1_6 C1_6 1.351(8) . ?
O1_6 Al06 1.729(5) . ?
C1_6 C4_6 1.550(10) . ?
C1_6 C2_6 1.555(10) . ?
C1_6 C3_6 1.562(9) . ?
C2_6 F3_6 1.326(9) . ?
C2_6 F1_6 1.336(8) . ?
C2_6 F2_6 1.337(8) . ?
C3_6 F4_6 1.330(8) . ?
C3_6 F6_6 1.331(8) . ?
C3_6 F5_6 1.331(8) . ?
C4_6 F8_6 1.331(9) . ?
C4_6 F9_6 1.331(9) . ?
C4_6 F7_6 1.340(10) . ?
O1_5 C1_5 1.334(8) . ?
O1_5 Al06 1.728(5) . ?
C1_5 C4_5 1.551(9) . ?
C1_5 C3_5 1.560(9) . ?
C1_5 C2_5 1.569(9) . ?
C2_5 F3_5 1.318(9) . ?
C2_5 F1_5 1.334(8) . ?
C2_5 F2_5 1.337(8) . ?
C3_5 F5_5 1.316(9) . ?
C3_5 F6_5 1.334(8) . ?
C3_5 F4_5 1.343(9) . ?
C4_5 F7_5 1.327(9) . ?
C4_5 F9_5 1.335(8) . ?
C4_5 F8_5 1.339(8) . ?
O1_4 C1_4 1.354(8) . ?
O1_4 Al05 1.716(5) . ?
C1_4 C2_4 1.537(10) . ?
C1_4 C3_4 1.554(10) . ?
C1_4 C4_4 1.566(9) . ?
C2_4 F2_4 1.323(9) . ?
C2_4 F1_4 1.328(9) . ?
C2_4 F3_4 1.360(9) . ?
C3_4 F4_4 1.314(9) . ?
C3_4 F6_4 1.340(8) . ?
C3_4 F5_4 1.343(8) . ?
C4_4 F7_4 1.313(8) . ?
C4_4 F9_4 1.330(9) . ?
C4_4 F8_4 1.334(8) . ?
O1_3 C1_3 1.367(7) . ?
O1_3 Al05 1.720(4) . ?
C1_3 C4_3 1.550(10) . ?
C1_3 C3_3 1.550(10) . ?
C1_3 C2_3 1.557(10) . ?
C2_3 F3_3 1.321(8) . ?
C2_3 F1_3 1.328(9) . ?
C2_3 F2_3 1.338(8) . ?
C3_3 F4_3 1.306(11) . ?
C3_3 F6_3 1.330(9) . ?
C3_3 F5_3 1.349(11) . ?
C4_3 F9_3 1.314(10) . ?
C4_3 F7_3 1.326(9) . ?
C4_3 F8_3 1.350(8) . ?
O1_2 C1_2 1.354(8) . ?
O1_2 Al05 1.725(5) . ?
C1_2 C4_2 1.537(10) . ?
C1_2 C2_2 1.539(9) . ?
C1_2 C3_2 1.568(10) . ?
C2_2 F3_2 1.317(8) . ?
C2_2 F2_2 1.329(8) . ?
C2_2 F1_2 1.349(8) . ?
C3_2 F5_2 1.323(9) . ?
C3_2 F4_2 1.334(8) . ?
C3_2 F6_2 1.356(9) . ?
C4_2 F9_2 1.344(10) . ?
C4_2 F8_2 1.346(9) . ?
C4_2 F7_2 1.371(9) . ?
O1_1 C1_1 1.354(7) . ?
O1_1 Al05 1.722(4) . ?
C1_1 C2_1 1.557(9) . ?
C1_1 C3_1 1.560(9) . ?
C1_1 C4_1 1.564(9) . ?
C2_1 F1_1 1.324(8) . ?
C2_1 F3_1 1.327(8) . ?
C2_1 F2_1 1.350(7) . ?
C3_1 F5_1 1.326(8) . ?
C3_1 F4_1 1.327(8) . ?
C3_1 F6_1 1.341(7) . ?
C4_1 F7_1 1.318(8) . ?
C4_1 F9_1 1.330(8) . ?
C4_1 F8_1 1.335(8) . ?
W1 C6 2.046(8) . ?
W1 C1 2.055(7) . ?
W1 C2 2.105(7) . ?
W1 C3 2.107(7) . ?
W1 C4 2.117(6) . ?
W1 C5 2.201(7) . ?
W1 I1 2.7711(5) . ?
O1 C1 1.133(9) . ?
W2 C8 2.063(7) . ?
W2 C11 2.065(7) . ?
W2 C12 2.100(8) . ?
W2 C7 2.102(8) . ?
W2 C10 2.105(7) . ?
W2 C9 2.121(7) . ?
W2 I2 2.7672(5) . ?
O2 C2 1.121(9) . ?
O5 C5 1.044(8) . ?
C4 O4 1.120(8) . ?
C3 O3 1.127(8) . ?
O6 C6 1.145(9) . ?
C12 O12 1.134(9) . ?
C11 O11 1.121(8) . ?
C10 O10 1.124(8) . ?
C9 O9 1.114(9) . ?
C8 O8 1.118(8) . ?
C7 O7 1.137(9) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Al06 O1_8 C1_8 C3_8 62.9(9) . . . . ?
Al06 O1_8 C1_8 C4_8 -176.9(6) . . . . ?
Al06 O1_8 C1_8 C2_8 -57.1(9) . . . . ?
O1_8 C1_8 C2_8 F3_8 81.5(7) . . . . ?
C3_8 C1_8 C2_8 F3_8 -39.8(7) . . . . ?
C4_8 C1_8 C2_8 F3_8 -158.8(5) . . . . ?
O1_8 C1_8 C2_8 F1_8 -37.1(7) . . . . ?
C3_8 C1_8 C2_8 F1_8 -158.4(5) . . . . ?
C4_8 C1_8 C2_8 F1_8 82.7(6) . . . . ?
O1_8 C1_8 C2_8 F2_8 -156.8(5) . . . . ?
C3_8 C1_8 C2_8 F2_8 81.9(7) . . . . ?
C4_8 C1_8 C2_8 F2_8 -37.0(7) . . . . ?
O1_8 C1_8 C3_8 F4_8 72.4(7) . . . . ?
C4_8 C1_8 C3_8 F4_8 -47.1(7) . . . . ?
C2_8 C1_8 C3_8 F4_8 -165.5(5) . . . . ?
O1_8 C1_8 C3_8 F5_8 -46.0(8) . . . . ?
C4_8 C1_8 C3_8 F5_8 -165.5(5) . . . . ?
C2_8 C1_8 C3_8 F5_8 76.2(7) . . . . ?
O1_8 C1_8 C3_8 F6_8 -166.2(5) . . . . ?
C4_8 C1_8 C3_8 F6_8 74.3(7) . . . . ?
C2_8 C1_8 C3_8 F6_8 -44.0(7) . . . . ?
O1_8 C1_8 C4_8 F7_8 -44.0(7) . . . . ?
C3_8 C1_8 C4_8 F7_8 76.5(7) . . . . ?
C2_8 C1_8 C4_8 F7_8 -165.6(5) . . . . ?
O1_8 C1_8 C4_8 F9_8 75.7(7) . . . . ?
C3_8 C1_8 C4_8 F9_8 -163.8(5) . . . . ?
C2_8 C1_8 C4_8 F9_8 -45.9(7) . . . . ?
O1_8 C1_8 C4_8 F8_8 -163.7(5) . . . . ?
C3_8 C1_8 C4_8 F8_8 -43.2(7) . . . . ?
C2_8 C1_8 C4_8 F8_8 74.7(7) . . . . ?
Al06 O1_7 C1_7 C2_7 175.9(6) . . . . ?
Al06 O1_7 C1_7 C4_7 56.0(10) . . . . ?
Al06 O1_7 C1_7 C3_7 -64.8(10) . . . . ?
O1_7 C1_7 C2_7 F1_7 -76.1(7) . . . . ?
C4_7 C1_7 C2_7 F1_7 45.1(7) . . . . ?
C3_7 C1_7 C2_7 F1_7 163.2(6) . . . . ?
O1_7 C1_7 C2_7 F3_7 42.8(7) . . . . ?
C4_7 C1_7 C2_7 F3_7 164.0(5) . . . . ?
C3_7 C1_7 C2_7 F3_7 -77.9(7) . . . . ?
O1_7 C1_7 C2_7 F2_7 162.9(6) . . . . ?
C4_7 C1_7 C2_7 F2_7 -75.9(7) . . . . ?
C3_7 C1_7 C2_7 F2_7 42.2(8) . . . . ?
O1_7 C1_7 C3_7 F6_7 166.0(6) . . . . ?
C2_7 C1_7 C3_7 F6_7 -75.3(7) . . . . ?
C4_7 C1_7 C3_7 F6_7 43.3(8) . . . . ?
O1_7 C1_7 C3_7 F5_7 -72.5(7) . . . . ?
C2_7 C1_7 C3_7 F5_7 46.2(7) . . . . ?
C4_7 C1_7 C3_7 F5_7 164.8(5) . . . . ?
O1_7 C1_7 C3_7 F4_7 44.2(7) . . . . ?
C2_7 C1_7 C3_7 F4_7 162.9(6) . . . . ?
C4_7 C1_7 C3_7 F4_7 -78.4(7) . . . . ?
O1_7 C1_7 C4_7 F9_7 38.1(8) . . . . ?
C2_7 C1_7 C4_7 F9_7 -81.0(7) . . . . ?
C3_7 C1_7 C4_7 F9_7 160.6(5) . . . . ?
O1_7 C1_7 C4_7 F7_7 -81.9(7) . . . . ?
C2_7 C1_7 C4_7 F7_7 159.0(5) . . . . ?
C3_7 C1_7 C4_7 F7_7 40.6(7) . . . . ?
O1_7 C1_7 C4_7 F8_7 156.9(6) . . . . ?
C2_7 C1_7 C4_7 F8_7 37.8(8) . . . . ?
C3_7 C1_7 C4_7 F8_7 -80.7(7) . . . . ?
Al06 O1_6 C1_6 C4_6 -40.0(11) . . . . ?
Al06 O1_6 C1_6 C2_6 82.1(9) . . . . ?
Al06 O1_6 C1_6 C3_6 -159.7(6) . . . . ?
O1_6 C1_6 C2_6 F3_6 41.9(8) . . . . ?
C4_6 C1_6 C2_6 F3_6 164.8(6) . . . . ?
C3_6 C1_6 C2_6 F3_6 -75.3(7) . . . . ?
O1_6 C1_6 C2_6 F1_6 -77.1(7) . . . . ?
C4_6 C1_6 C2_6 F1_6 45.8(7) . . . . ?
C3_6 C1_6 C2_6 F1_6 165.7(6) . . . . ?
O1_6 C1_6 C2_6 F2_6 163.5(6) . . . . ?
C4_6 C1_6 C2_6 F2_6 -73.6(7) . . . . ?
C3_6 C1_6 C2_6 F2_6 46.3(8) . . . . ?
O1_6 C1_6 C3_6 F4_6 45.0(7) . . . . ?
C4_6 C1_6 C3_6 F4_6 -75.8(7) . . . . ?
C2_6 C1_6 C3_6 F4_6 163.9(6) . . . . ?
O1_6 C1_6 C3_6 F6_6 166.1(6) . . . . ?
C4_6 C1_6 C3_6 F6_6 45.3(8) . . . . ?
C2_6 C1_6 C3_6 F6_6 -75.0(7) . . . . ?
O1_6 C1_6 C3_6 F5_6 -72.8(7) . . . . ?
C4_6 C1_6 C3_6 F5_6 166.4(6) . . . . ?
C2_6 C1_6 C3_6 F5_6 46.1(7) . . . . ?
O1_6 C1_6 C4_6 F8_6 167.3(6) . . . . ?
C2_6 C1_6 C4_6 F8_6 45.1(8) . . . . ?
C3_6 C1_6 C4_6 F8_6 -74.4(8) . . . . ?
O1_6 C1_6 C4_6 F9_6 45.9(8) . . . . ?
C2_6 C1_6 C4_6 F9_6 -76.3(7) . . . . ?
C3_6 C1_6 C4_6 F9_6 164.2(6) . . . . ?
O1_6 C1_6 C4_6 F7_6 -72.8(7) . . . . ?
C2_6 C1_6 C4_6 F7_6 165.1(6) . . . . ?
C3_6 C1_6 C4_6 F7_6 45.6(7) . . . . ?
Al06 O1_5 C1_5 C4_5 -45.8(11) . . . . ?
Al06 O1_5 C1_5 C3_5 -166.4(7) . . . . ?
Al06 O1_5 C1_5 C2_5 75.7(10) . . . . ?
O1_5 C1_5 C2_5 F3_5 73.1(7) . . . . ?
C4_5 C1_5 C2_5 F3_5 -163.2(5) . . . . ?
C3_5 C1_5 C2_5 F3_5 -44.9(7) . . . . ?
O1_5 C1_5 C2_5 F1_5 -46.2(7) . . . . ?
C4_5 C1_5 C2_5 F1_5 77.5(7) . . . . ?
C3_5 C1_5 C2_5 F1_5 -164.2(6) . . . . ?
O1_5 C1_5 C2_5 F2_5 -165.6(5) . . . . ?
C4_5 C1_5 C2_5 F2_5 -41.9(7) . . . . ?
C3_5 C1_5 C2_5 F2_5 76.3(7) . . . . ?
O1_5 C1_5 C3_5 F5_5 -43.7(8) . . . . ?
C4_5 C1_5 C3_5 F5_5 -166.5(6) . . . . ?
C2_5 C1_5 C3_5 F5_5 75.5(7) . . . . ?
O1_5 C1_5 C3_5 F6_5 -165.1(6) . . . . ?
C4_5 C1_5 C3_5 F6_5 72.2(8) . . . . ?
C2_5 C1_5 C3_5 F6_5 -45.9(8) . . . . ?
O1_5 C1_5 C3_5 F4_5 74.7(7) . . . . ?
C4_5 C1_5 C3_5 F4_5 -48.0(7) . . . . ?
C2_5 C1_5 C3_5 F4_5 -166.1(5) . . . . ?
O1_5 C1_5 C4_5 F7_5 -40.4(8) . . . . ?
C3_5 C1_5 C4_5 F7_5 79.8(7) . . . . ?
C2_5 C1_5 C4_5 F7_5 -162.7(5) . . . . ?
O1_5 C1_5 C4_5 F9_5 78.3(7) . . . . ?
C3_5 C1_5 C4_5 F9_5 -161.6(5) . . . . ?
C2_5 C1_5 C4_5 F9_5 -44.0(7) . . . . ?
O1_5 C1_5 C4_5 F8_5 -161.2(6) . . . . ?
C3_5 C1_5 C4_5 F8_5 -41.0(8) . . . . ?
C2_5 C1_5 C4_5 F8_5 76.6(7) . . . . ?
Al05 O1_4 C1_4 C2_4 62.6(10) . . . . ?
Al05 O1_4 C1_4 C3_4 -176.9(6) . . . . ?
Al05 O1_4 C1_4 C4_4 -58.8(10) . . . . ?
O1_4 C1_4 C2_4 F2_4 -167.1(6) . . . . ?
C3_4 C1_4 C2_4 F2_4 74.3(8) . . . . ?
C4_4 C1_4 C2_4 F2_4 -44.3(8) . . . . ?
O1_4 C1_4 C2_4 F1_4 -44.0(8) . . . . ?
C3_4 C1_4 C2_4 F1_4 -162.6(6) . . . . ?
C4_4 C1_4 C2_4 F1_4 78.7(7) . . . . ?
O1_4 C1_4 C2_4 F3_4 72.8(7) . . . . ?
C3_4 C1_4 C2_4 F3_4 -45.7(7) . . . . ?
C4_4 C1_4 C2_4 F3_4 -164.4(6) . . . . ?
O1_4 C1_4 C3_4 F4_4 77.5(7) . . . . ?
C2_4 C1_4 C3_4 F4_4 -161.4(6) . . . . ?
C4_4 C1_4 C3_4 F4_4 -42.4(7) . . . . ?
O1_4 C1_4 C3_4 F6_4 -160.4(5) . . . . ?
C2_4 C1_4 C3_4 F6_4 -39.4(8) . . . . ?
C4_4 C1_4 C3_4 F6_4 79.7(7) . . . . ?
O1_4 C1_4 C3_4 F5_4 -42.0(7) . . . . ?
C2_4 C1_4 C3_4 F5_4 79.0(7) . . . . ?
C4_4 C1_4 C3_4 F5_4 -161.9(6) . . . . ?
O1_4 C1_4 C4_4 F7_4 -40.5(8) . . . . ?
C2_4 C1_4 C4_4 F7_4 -163.3(6) . . . . ?
C3_4 C1_4 C4_4 F7_4 76.8(7) . . . . ?
O1_4 C1_4 C4_4 F9_4 78.9(7) . . . . ?
C2_4 C1_4 C4_4 F9_4 -43.9(7) . . . . ?
C3_4 C1_4 C4_4 F9_4 -163.8(5) . . . . ?
O1_4 C1_4 C4_4 F8_4 -161.3(6) . . . . ?
C2_4 C1_4 C4_4 F8_4 75.9(7) . . . . ?
C3_4 C1_4 C4_4 F8_4 -44.0(7) . . . . ?
Al05 O1_3 C1_3 C4_3 -177.8(6) . . . . ?
Al05 O1_3 C1_3 C3_3 61.5(10) . . . . ?
Al05 O1_3 C1_3 C2_3 -58.9(9) . . . . ?
O1_3 C1_3 C2_3 F3_3 47.0(8) . . . . ?
C4_3 C1_3 C2_3 F3_3 164.3(6) . . . . ?
C3_3 C1_3 C2_3 F3_3 -74.7(7) . . . . ?
O1_3 C1_3 C2_3 F1_3 -72.2(7) . . . . ?
C4_3 C1_3 C2_3 F1_3 45.1(7) . . . . ?
C3_3 C1_3 C2_3 F1_3 166.1(5) . . . . ?
O1_3 C1_3 C2_3 F2_3 168.1(6) . . . . ?
C4_3 C1_3 C2_3 F2_3 -74.6(7) . . . . ?
C3_3 C1_3 C2_3 F2_3 46.5(8) . . . . ?
O1_3 C1_3 C3_3 F4_3 41.1(9) . . . . ?
C4_3 C1_3 C3_3 F4_3 -77.4(8) . . . . ?
C2_3 C1_3 C3_3 F4_3 162.1(6) . . . . ?
O1_3 C1_3 C3_3 F6_3 161.7(7) . . . . ?
C4_3 C1_3 C3_3 F6_3 43.1(10) . . . . ?
C2_3 C1_3 C3_3 F6_3 -77.3(9) . . . . ?
O1_3 C1_3 C3_3 F5_3 -78.3(8) . . . . ?
C4_3 C1_3 C3_3 F5_3 163.1(6) . . . . ?
C2_3 C1_3 C3_3 F5_3 42.7(8) . . . . ?
O1_3 C1_3 C4_3 F9_3 45.0(7) . . . . ?
C3_3 C1_3 C4_3 F9_3 166.0(6) . . . . ?
C2_3 C1_3 C4_3 F9_3 -74.1(7) . . . . ?
O1_3 C1_3 C4_3 F7_3 -76.2(7) . . . . ?
C3_3 C1_3 C4_3 F7_3 44.8(8) . . . . ?
C2_3 C1_3 C4_3 F7_3 164.7(6) . . . . ?
O1_3 C1_3 C4_3 F8_3 165.6(6) . . . . ?
C3_3 C1_3 C4_3 F8_3 -73.4(8) . . . . ?
C2_3 C1_3 C4_3 F8_3 46.5(8) . . . . ?
Al05 O1_2 C1_2 C4_2 -110.0(8) . . . . ?
Al05 O1_2 C1_2 C2_2 13.1(11) . . . . ?
Al05 O1_2 C1_2 C3_2 131.0(7) . . . . ?
O1_2 C1_2 C2_2 F3_2 37.6(8) . . . . ?
C4_2 C1_2 C2_2 F3_2 160.0(6) . . . . ?
C3_2 C1_2 C2_2 F3_2 -79.7(7) . . . . ?
O1_2 C1_2 C2_2 F2_2 161.0(6) . . . . ?
C4_2 C1_2 C2_2 F2_2 -76.6(8) . . . . ?
C3_2 C1_2 C2_2 F2_2 43.7(8) . . . . ?
O1_2 C1_2 C2_2 F1_2 -80.0(7) . . . . ?
C4_2 C1_2 C2_2 F1_2 42.5(8) . . . . ?
C3_2 C1_2 C2_2 F1_2 162.7(6) . . . . ?
O1_2 C1_2 C3_2 F5_2 -78.8(7) . . . . ?
C4_2 C1_2 C3_2 F5_2 162.6(6) . . . . ?
C2_2 C1_2 C3_2 F5_2 42.1(8) . . . . ?
O1_2 C1_2 C3_2 F4_2 42.6(8) . . . . ?
C4_2 C1_2 C3_2 F4_2 -75.9(7) . . . . ?
C2_2 C1_2 C3_2 F4_2 163.6(6) . . . . ?
O1_2 C1_2 C3_2 F6_2 159.0(6) . . . . ?
C4_2 C1_2 C3_2 F6_2 40.4(8) . . . . ?
C2_2 C1_2 C3_2 F6_2 -80.1(7) . . . . ?
O1_2 C1_2 C4_2 F9_2 45.4(8) . . . . ?
C2_2 C1_2 C4_2 F9_2 -78.8(7) . . . . ?
C3_2 C1_2 C4_2 F9_2 162.4(6) . . . . ?
O1_2 C1_2 C4_2 F8_2 165.7(6) . . . . ?
C2_2 C1_2 C4_2 F8_2 41.5(9) . . . . ?
C3_2 C1_2 C4_2 F8_2 -77.3(8) . . . . ?
O1_2 C1_2 C4_2 F7_2 -74.9(7) . . . . ?
C2_2 C1_2 C4_2 F7_2 160.9(6) . . . . ?
C3_2 C1_2 C4_2 F7_2 42.1(8) . . . . ?
Al05 O1_1 C1_1 C2_1 -19.6(10) . . . . ?
Al05 O1_1 C1_1 C3_1 102.3(8) . . . . ?
Al05 O1_1 C1_1 C4_1 -139.2(6) . . . . ?
O1_1 C1_1 C2_1 F1_1 -39.7(7) . . . . ?
C3_1 C1_1 C2_1 F1_1 -161.4(5) . . . . ?
C4_1 C1_1 C2_1 F1_1 79.3(6) . . . . ?
O1_1 C1_1 C2_1 F3_1 80.6(6) . . . . ?
C3_1 C1_1 C2_1 F3_1 -41.1(7) . . . . ?
C4_1 C1_1 C2_1 F3_1 -160.4(5) . . . . ?
O1_1 C1_1 C2_1 F2_1 -159.7(5) . . . . ?
C3_1 C1_1 C2_1 F2_1 78.6(6) . . . . ?
C4_1 C1_1 C2_1 F2_1 -40.7(7) . . . . ?
O1_1 C1_1 C3_1 F5_1 -46.6(7) . . . . ?
C2_1 C1_1 C3_1 F5_1 76.6(6) . . . . ?
C4_1 C1_1 C3_1 F5_1 -164.3(5) . . . . ?
O1_1 C1_1 C3_1 F4_1 73.2(6) . . . . ?
C2_1 C1_1 C3_1 F4_1 -163.6(5) . . . . ?
C4_1 C1_1 C3_1 F4_1 -44.4(7) . . . . ?
O1_1 C1_1 C3_1 F6_1 -166.1(5) . . . . ?
C2_1 C1_1 C3_1 F6_1 -42.9(7) . . . . ?
C4_1 C1_1 C3_1 F6_1 76.3(7) . . . . ?
O1_1 C1_1 C4_1 F7_1 -41.4(7) . . . . ?
C2_1 C1_1 C4_1 F7_1 -162.9(5) . . . . ?
C3_1 C1_1 C4_1 F7_1 77.3(6) . . . . ?
O1_1 C1_1 C4_1 F9_1 77.7(7) . . . . ?
C2_1 C1_1 C4_1 F9_1 -43.8(7) . . . . ?
C3_1 C1_1 C4_1 F9_1 -163.6(5) . . . . ?
O1_1 C1_1 C4_1 F8_1 -161.5(5) . . . . ?
C2_1 C1_1 C4_1 F8_1 77.0(7) . . . . ?
C3_1 C1_1 C4_1 F8_1 -42.8(7) . . . . ?
C1_4 O1_4 Al05 O1_3 37.9(9) . . . . ?
C1_4 O1_4 Al05 O1_1 160.3(8) . . . . ?
C1_4 O1_4 Al05 O1_2 -80.3(8) . . . . ?
C1_3 O1_3 Al05 O1_4 -164.7(7) . . . . ?
C1_3 O1_3 Al05 O1_1 77.1(8) . . . . ?
C1_3 O1_3 Al05 O1_2 -42.5(8) . . . . ?
C1_1 O1_1 Al05 O1_4 -38.3(8) . . . . ?
C1_1 O1_1 Al05 O1_3 79.9(8) . . . . ?
C1_1 O1_1 Al05 O1_2 -161.2(7) . . . . ?
C1_2 O1_2 Al05 O1_4 -76.8(8) . . . . ?
C1_2 O1_2 Al05 O1_3 165.1(8) . . . . ?
C1_2 O1_2 Al05 O1_1 42.1(8) . . . . ?
C1_7 O1_7 Al06 O1_5 -148.9(8) . . . . ?
C1_7 O1_7 Al06 O1_6 90.4(8) . . . . ?
C1_7 O1_7 Al06 O1_8 -27.1(8) . . . . ?
C1_5 O1_5 Al06 O1_7 35.1(9) . . . . ?
C1_5 O1_5 Al06 O1_6 157.8(8) . . . . ?
C1_5 O1_5 Al06 O1_8 -84.8(9) . . . . ?
C1_6 O1_6 Al06 O1_7 75.5(8) . . . . ?
C1_6 O1_6 Al06 O1_5 -45.1(9) . . . . ?
C1_6 O1_6 Al06 O1_8 -165.7(8) . . . . ?
C1_8 O1_8 Al06 O1_7 158.0(7) . . . . ?
C1_8 O1_8 Al06 O1_5 -82.0(8) . . . . ?
C1_8 O1_8 Al06 O1_6 36.9(8) . . . . ?
