#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/71/7117148.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_7117148
loop_
_publ_author_name
'Wenqing Wang'
'Xingyong Wang'
'Zaichao Zhang'
'Ningning Yuan'
'Xinping Wang'
_publ_section_title
;
 The long-sought seventeen-electron radical [(C6Me6)Cr(CO)3]+: isolation,
 crystal structure and substitution reaction
;
_journal_name_full               Chem.Commun.
_journal_page_first              8410
_journal_paper_doi               10.1039/C5cc01941A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C32 H33 Cr O2 P, C16 Al F36 O4'
_chemical_formula_sum            'C48 H33 Al Cr F36 O6 P'
_chemical_formula_weight         1499.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-02-03 deposited with the CCDC.
2015-03-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 119.0740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.1442(12)
_cell_length_b                   34.536(2)
_cell_length_c                   19.5979(12)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.36
_cell_volume                     11324.7(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX DUO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            102643
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_T_max  0.9184
_exptl_absorpt_correction_T_min  0.8932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2011)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5960
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2564
_refine_ls_number_reflns         25936
_refine_ls_number_restraints     3894
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0842P)²+4.9214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                21053
_reflns_number_total             25936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01941a2.cif
_cod_data_source_block           mo_20150114wwq001_0m
_cod_original_cell_volume        11324.6(12)
_cod_original_sg_symbol_Hall     '-P 2yn  '
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               7117148
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.29900(14) 0.20364(8) 0.24906(16) 0.0259(6) Uani 0.665(3) 1 d PDU A 1
C1A C 0.2201(3) 0.20632(14) 0.2263(3) 0.0299(13) Uani 0.665(3) 1 d PDU A 1
C2A C 0.2129(3) 0.22064(16) 0.2976(3) 0.0523(13) Uani 0.665(3) 1 d PDU A 1
C3A C 0.1769(4) 0.23429(18) 0.1580(4) 0.0484(16) Uani 0.665(3) 1 d PDU A 1
C4A C 0.1796(3) 0.16573(17) 0.2026(3) 0.0456(13) Uani 0.665(3) 1 d PDU A 1
F1A F 0.1395(2) 0.23325(11) 0.2774(2) 0.0695(10) Uani 0.665(3) 1 d PDU A 1
F2A F 0.26279(17) 0.25110(9) 0.33097(17) 0.0601(9) Uani 0.665(3) 1 d PDU A 1
F3A F 0.2307(3) 0.19157(18) 0.3489(3) 0.0692(13) Uani 0.665(3) 1 d PDU A 1
F4A F 0.0987(3) 0.2325(3) 0.1250(5) 0.075(3) Uani 0.665(3) 1 d PDU A 1
F5A F 0.1987(2) 0.22782(12) 0.1031(2) 0.0507(9) Uani 0.665(3) 1 d PDU A 1
F6A F 0.1987(3) 0.27176(12) 0.1842(3) 0.0642(11) Uani 0.665(3) 1 d PDU A 1
F7A F 0.1105(2) 0.16431(11) 0.2065(3) 0.0542(9) Uani 0.665(3) 1 d PDU A 1
F8A F 0.22677(19) 0.13885(10) 0.2493(2) 0.0591(9) Uani 0.665(3) 1 d PDU A 1
F9A F 0.1622(2) 0.15704(10) 0.12953(19) 0.0682(10) Uani 0.665(3) 1 d PDU A 1
C5A C 0.5024(5) 0.1773(2) 0.3907(5) 0.022(2) Uani 0.492(4) 1 d PDU A 1
C6A C 0.5600(3) 0.14638(15) 0.3856(3) 0.0405(13) Uani 0.492(4) 1 d PDU A 1
C7A C 0.5536(3) 0.20947(13) 0.4467(3) 0.0324(11) Uani 0.492(4) 1 d PDU A 1
C8A C 0.4508(3) 0.15789(15) 0.4207(3) 0.0361(12) Uani 0.492(4) 1 d PDU A 1
F10A F 0.6218(5) 0.1393(2) 0.4526(4) 0.066(2) Uani 0.492(4) 1 d PDU A 1
F11A F 0.5834(4) 0.1589(2) 0.3351(4) 0.0518(16) Uani 0.492(4) 1 d PDU A 1
F12A F 0.5220(4) 0.11351(14) 0.3561(4) 0.0536(13) Uani 0.492(4) 1 d PDU A 1
F13A F 0.5859(3) 0.19851(12) 0.52158(19) 0.0538(11) Uani 0.492(4) 1 d PDU A 1
F14A F 0.5103(6) 0.2410(2) 0.4384(6) 0.0453(16) Uani 0.492(4) 1 d PDU A 1
F15A F 0.6126(5) 0.22047(19) 0.4337(5) 0.0440(14) Uani 0.492(4) 1 d PDU A 1
F16A F 0.4928(6) 0.13404(19) 0.4818(4) 0.0534(19) Uani 0.492(4) 1 d PDU A 1
F17A F 0.3934(5) 0.1370(3) 0.3665(6) 0.0420(19) Uani 0.492(4) 1 d PDU A 1
F18A F 0.4189(6) 0.1834(2) 0.4484(6) 0.073(3) Uani 0.492(4) 1 d PDU A 1
O4A O 0.34843(18) 0.14576(7) 0.18174(14) 0.0256(6) Uani 0.665(3) 1 d PDU A 1
C13A C 0.3538(3) 0.12121(15) 0.1302(3) 0.0259(12) Uani 0.665(3) 1 d PDU A 1
C14A C 0.4392(3) 0.10568(15) 0.1628(3) 0.0389(12) Uani 0.665(3) 1 d PDU A 1
C15A C 0.3272(4) 0.14143(19) 0.0511(3) 0.0334(14) Uani 0.665(3) 1 d PDU A 1
C16A C 0.2955(3) 0.08702(15) 0.1177(3) 0.0303(11) Uani 0.665(3) 1 d PDU A 1
F28A F 0.45214(19) 0.09001(11) 0.10727(19) 0.0570(8) Uani 0.665(3) 1 d PDU A 1
F29A F 0.49189(14) 0.13436(8) 0.19535(16) 0.0484(7) Uani 0.665(3) 1 d PDU A 1
F30A F 0.4563(5) 0.07880(16) 0.2168(4) 0.0523(14) Uani 0.665(3) 1 d PDU A 1
F31A F 0.3043(6) 0.1166(2) -0.0081(4) 0.0531(17) Uani 0.665(3) 1 d PDU A 1
F32A F 0.2650(2) 0.16510(17) 0.0326(4) 0.0469(11) Uani 0.665(3) 1 d PDU A 1
F33A F 0.3861(2) 0.16316(10) 0.0531(2) 0.0487(9) Uani 0.665(3) 1 d PDU A 1
F34A F 0.3099(3) 0.05645(10) 0.0839(2) 0.0479(9) Uani 0.665(3) 1 d PDU A 1
F35A F 0.3032(2) 0.07484(9) 0.1851(2) 0.0404(8) Uani 0.665(3) 1 d PDU A 1
F36A F 0.22046(16) 0.09776(9) 0.07233(19) 0.0488(7) Uani 0.665(3) 1 d PDU A 1
O1C O 0.2837(3) 0.1841(2) 0.2188(4) 0.0378(14) Uani 0.335(3) 1 d PDU A 2
C1C C 0.2178(6) 0.2009(2) 0.2164(5) 0.039(3) Uani 0.335(3) 1 d PDU A 2
C2C C 0.2405(6) 0.2249(3) 0.2891(6) 0.079(3) Uani 0.335(3) 1 d PDU A 2
C3C C 0.1740(6) 0.2249(3) 0.1417(6) 0.051(3) Uani 0.335(3) 1 d PDU A 2
C4C C 0.1610(6) 0.1673(3) 0.2108(7) 0.061(3) Uani 0.335(3) 1 d PDU A 2
F1C F 0.1825(6) 0.2506(3) 0.2805(6) 0.117(3) Uani 0.335(3) 1 d PDU A 2
F2C F 0.3064(4) 0.2454(2) 0.3116(5) 0.097(3) Uani 0.335(3) 1 d PDU A 2
F3C F 0.2561(8) 0.2014(4) 0.3512(6) 0.111(5) Uani 0.335(3) 1 d PDU A 2
F6C F 0.2095(5) 0.2609(2) 0.1575(7) 0.084(3) Uani 0.335(3) 1 d PDU A 2
F4C F 0.0977(5) 0.2306(5) 0.1200(8) 0.060(5) Uani 0.335(3) 1 d PDU A 2
F5C F 0.1800(6) 0.2109(3) 0.0833(5) 0.078(3) Uani 0.335(3) 1 d PDU A 2
F7C F 0.1056(5) 0.1809(3) 0.2274(6) 0.080(3) Uani 0.335(3) 1 d PDU A 2
F8C F 0.2009(5) 0.1395(3) 0.2580(6) 0.101(4) Uani 0.335(3) 1 d PDU A 2
F9C F 0.1224(4) 0.1531(2) 0.1364(5) 0.098(3) Uani 0.335(3) 1 d PDU A 2
C5C C 0.4982(4) 0.1726(2) 0.3903(4) 0.025(2) Uani 0.508(4) 1 d PDU A 2
C6C C 0.5888(3) 0.17142(17) 0.4163(3) 0.0455(14) Uani 0.508(4) 1 d PDU A 2
C7C C 0.4855(3) 0.19966(15) 0.4460(3) 0.0434(13) Uani 0.508(4) 1 d PDU A 2
C8C C 0.4687(3) 0.13145(12) 0.3949(3) 0.0318(11) Uani 0.508(4) 1 d PDU A 2
F10C F 0.6294(4) 0.1488(2) 0.4795(4) 0.076(3) Uani 0.508(4) 1 d PDU A 2
F11C F 0.6048(3) 0.1572(3) 0.3636(3) 0.0499(15) Uani 0.508(4) 1 d PDU A 2
F12C F 0.6206(5) 0.20648(19) 0.4329(6) 0.062(2) Uani 0.508(4) 1 d PDU A 2
F13C F 0.5383(3) 0.19440(14) 0.5203(2) 0.0683(13) Uani 0.508(4) 1 d PDU A 2
F14C F 0.4901(6) 0.2367(2) 0.4283(7) 0.067(3) Uani 0.508(4) 1 d PDU A 2
F15C F 0.4111(4) 0.1940(2) 0.4351(4) 0.0450(14) Uani 0.508(4) 1 d PDU A 2
F16C F 0.4909(6) 0.12082(18) 0.4672(4) 0.0471(15) Uani 0.508(4) 1 d PDU A 2
F17C F 0.3905(5) 0.1288(3) 0.3528(6) 0.044(2) Uani 0.508(4) 1 d PDU A 2
F18C F 0.4978(4) 0.10548(15) 0.3652(4) 0.0545(13) Uani 0.508(4) 1 d PDU A 2
O4C O 0.3943(4) 0.14693(13) 0.1905(3) 0.0287(11) Uani 0.335(3) 1 d PDU A 2
C13C C 0.3688(5) 0.1185(3) 0.1361(5) 0.027(3) Uani 0.335(3) 1 d PDU A 2
C14C C 0.4393(5) 0.0904(2) 0.1563(6) 0.035(2) Uani 0.335(3) 1 d PDU A 2
C15C C 0.3405(7) 0.1357(4) 0.0546(6) 0.041(3) Uani 0.335(3) 1 d PDU A 2
C16C C 0.2992(6) 0.0962(3) 0.1365(6) 0.043(3) Uani 0.335(3) 1 d PDU A 2
F28C F 0.4262(4) 0.06829(19) 0.0955(3) 0.0545(16) Uani 0.335(3) 1 d PDU A 2
F29C F 0.5061(3) 0.10991(16) 0.1779(3) 0.0478(14) Uani 0.335(3) 1 d PDU A 2
F30C F 0.4503(9) 0.0672(3) 0.2147(6) 0.041(2) Uani 0.335(3) 1 d PDU A 2
F31C F 0.2979(9) 0.1106(4) -0.0033(8) 0.049(3) Uani 0.335(3) 1 d PDU A 2
F32C F 0.2952(5) 0.1672(3) 0.0421(6) 0.0402(19) Uani 0.335(3) 1 d PDU A 2
F33C F 0.4013(4) 0.1471(2) 0.0447(4) 0.0515(17) Uani 0.335(3) 1 d PDU A 2
F34C F 0.2872(5) 0.0617(2) 0.0994(5) 0.058(2) Uani 0.335(3) 1 d PDU A 2
F35C F 0.3134(5) 0.0883(2) 0.2080(4) 0.0504(18) Uani 0.335(3) 1 d PDU A 2
F36C F 0.2306(3) 0.1154(2) 0.0998(4) 0.0500(15) Uani 0.335(3) 1 d PDU A 2
O1B O 0.18241(14) 0.06654(7) 0.64613(15) 0.0203(5) Uani 0.758(5) 1 d PDU B 3
C1B C 0.1202(2) 0.06915(11) 0.6607(2) 0.0225(10) Uani 0.758(5) 1 d PDU B 3
C2B C 0.0775(3) 0.02907(15) 0.6473(3) 0.0393(14) Uani 0.758(5) 1 d PDU B 3
C3B C 0.1474(2) 0.08055(13) 0.7475(2) 0.0314(8) Uani 0.758(5) 1 d PDU B 3
C4B C 0.0620(3) 0.09979(13) 0.6061(3) 0.0367(9) Uani 0.758(5) 1 d PDU B 3
F1B F 0.0240(4) 0.0282(2) 0.6719(5) 0.0564(17) Uani 0.758(5) 1 d PDU B 3
F2B F 0.1300(4) 0.00160(17) 0.6847(4) 0.0552(18) Uani 0.758(5) 1 d PDU B 3
F3B F 0.0392(3) 0.02112(12) 0.5697(2) 0.0519(8) Uani 0.758(5) 1 d PDU B 3
F4B F 0.08662(19) 0.09526(10) 0.75496(16) 0.0463(7) Uani 0.758(5) 1 d PDU B 3
F5B F 0.20430(16) 0.10694(8) 0.77082(16) 0.0384(6) Uani 0.758(5) 1 d PDU B 3
F6B F 0.17581(17) 0.04987(7) 0.79440(14) 0.0448(6) Uani 0.758(5) 1 d PDU B 3
F7B F -0.01051(17) 0.09809(11) 0.59990(19) 0.0530(8) Uani 0.758(5) 1 d PDU B 3
F8B F 0.05185(17) 0.09561(8) 0.53361(12) 0.0485(7) Uani 0.758(5) 1 d PDU B 3
F9B F 0.0927(4) 0.13577(12) 0.6320(3) 0.0496(11) Uani 0.758(5) 1 d PDU B 3
O2B O 0.33103(16) 0.04919(8) 0.77155(16) 0.0248(6) Uani 0.758(5) 1 d PDU B 3
C5B C 0.3882(2) 0.03152(12) 0.8367(2) 0.0251(9) Uani 0.758(5) 1 d PDU B 3
C6B C 0.4693(3) 0.03173(14) 0.8395(3) 0.0467(11) Uani 0.758(5) 1 d PDU B 3
C7B C 0.3640(3) -0.01084(12) 0.8424(3) 0.0295(8) Uani 0.758(5) 1 d PDU B 3
C8B C 0.3940(2) 0.05476(11) 0.9075(2) 0.0296(9) Uani 0.758(5) 1 d PDU B 3
F10B F 0.52232(17) 0.00824(10) 0.8939(2) 0.0669(9) Uani 0.758(5) 1 d PDU B 3
F11B F 0.46008(17) 0.02215(11) 0.76969(18) 0.0720(10) Uani 0.758(5) 1 d PDU B 3
F12B F 0.5016(3) 0.06683(13) 0.8551(3) 0.0688(12) Uani 0.758(5) 1 d PDU B 3
F13B F 0.3970(2) -0.02232(13) 0.9163(2) 0.0502(9) Uani 0.758(5) 1 d PDU B 3
F14B F 0.2853(2) -0.01362(14) 0.8133(3) 0.0408(7) Uani 0.758(5) 1 d PDU B 3
F15B F 0.3836(2) -0.03506(10) 0.8026(2) 0.0471(7) Uani 0.758(5) 1 d PDU B 3
F16B F 0.46111(18) 0.04815(9) 0.97327(18) 0.0445(7) Uani 0.758(5) 1 d PDU B 3
F17B F 0.3894(2) 0.09258(9) 0.89457(17) 0.0472(7) Uani 0.758(5) 1 d PDU B 3
F18B F 0.33339(18) 0.04591(9) 0.91969(16) 0.0454(7) Uani 0.758(5) 1 d PDU B 3
O3B O 0.2737(4) 0.0001(3) 0.6429(5) 0.0202(12) Uani 0.564(3) 1 d PDU B 3
C9B C 0.2647(4) -0.02461(19) 0.5854(4) 0.0267(17) Uani 0.564(3) 1 d PDU B 3
C10B C 0.2736(3) -0.06655(12) 0.6185(3) 0.0448(12) Uani 0.564(3) 1 d PDU B 3
C11B C 0.1821(3) -0.02014(17) 0.5133(3) 0.0481(13) Uani 0.564(3) 1 d PDU B 3
C12B C 0.3304(3) -0.01842(15) 0.5621(3) 0.0409(12) Uani 0.564(3) 1 d PDU B 3
F19B F 0.2467(3) -0.09298(18) 0.5622(4) 0.0575(16) Uani 0.564(3) 1 d PDU B 3
F20B F 0.2354(6) -0.0702(3) 0.6585(5) 0.073(4) Uani 0.564(3) 1 d PDU B 3
F21B F 0.3494(3) -0.07540(12) 0.6658(3) 0.0688(14) Uani 0.564(3) 1 d PDU B 3
F22B F 0.1778(7) -0.0370(3) 0.4501(5) 0.077(3) Uani 0.564(3) 1 d PDU B 3
F23B F 0.1643(5) 0.01785(19) 0.4967(5) 0.061(2) Uani 0.564(3) 1 d PDU B 3
F24B F 0.1253(2) -0.03558(16) 0.5249(3) 0.0708(13) Uani 0.564(3) 1 d PDU B 3
F25B F 0.3375(6) -0.0493(3) 0.5244(5) 0.0481(15) Uani 0.564(3) 1 d PDU B 3
F26B F 0.4002(4) -0.0115(3) 0.6230(5) 0.068(2) Uani 0.564(3) 1 d PDU B 3
F27B F 0.3117(3) 0.01128(9) 0.5131(2) 0.0622(11) Uani 0.564(3) 1 d PDU B 3
O4B O 0.3071(6) 0.0756(2) 0.6185(6) 0.035(2) Uani 0.564(3) 1 d PDU B 3
C13B C 0.3301(4) 0.10971(19) 0.6028(4) 0.028(3) Uani 0.564(3) 1 d PDU B 3
C14B C 0.4221(3) 0.11646(14) 0.6568(3) 0.0442(11) Uani 0.564(3) 1 d PDU B 3
C15B C 0.3121(3) 0.10865(12) 0.5170(2) 0.0351(10) Uani 0.564(3) 1 d PDU B 3
C16B C 0.2851(3) 0.14336(11) 0.6156(3) 0.0327(9) Uani 0.564(3) 1 d PDU B 3
F28B F 0.4499(3) 0.14383(15) 0.6283(3) 0.0672(13) Uani 0.564(3) 1 d PDU B 3
F29B F 0.4579(5) 0.0818(3) 0.6614(6) 0.085(3) Uani 0.564(3) 1 d PDU B 3
F30B F 0.4378(6) 0.1265(4) 0.7280(5) 0.059(2) Uani 0.564(3) 1 d PDU B 3
F31B F 0.3142(4) 0.14366(12) 0.4899(3) 0.0623(13) Uani 0.564(3) 1 d PDU B 3
F32B F 0.2404(6) 0.0936(3) 0.4716(6) 0.0507(17) Uani 0.564(3) 1 d PDU B 3
F33B F 0.3625(4) 0.0878(2) 0.5067(4) 0.0438(14) Uani 0.564(3) 1 d PDU B 3
F34B F 0.3162(3) 0.17765(14) 0.6149(3) 0.0511(13) Uani 0.564(3) 1 d PDU B 3
F35B F 0.2857(7) 0.1397(4) 0.6835(6) 0.0433(18) Uani 0.564(3) 1 d PDU B 3
F36B F 0.2077(4) 0.1420(2) 0.5606(5) 0.0491(14) Uani 0.564(3) 1 d PDU B 3
O1D O 0.2010(5) 0.0665(2) 0.6869(7) 0.034(2) Uani 0.242(5) 1 d PDU B 4
C1D C 0.1249(7) 0.0708(3) 0.6713(6) 0.035(4) Uani 0.242(5) 1 d PDU B 4
C2D C 0.0770(8) 0.0334(4) 0.6397(9) 0.050(5) Uani 0.242(5) 1 d PDU B 4
C3D C 0.1226(7) 0.0860(4) 0.7446(7) 0.060(6) Uani 0.242(5) 1 d PDU B 4
C4D C 0.0822(8) 0.1017(4) 0.6047(7) 0.063(5) Uani 0.242(5) 1 d PDU B 4
F1D F 0.0163(11) 0.0308(7) 0.6544(14) 0.050(5) Uani 0.242(5) 1 d PDU B 4
F2D F 0.1221(10) 0.0019(4) 0.6655(13) 0.039(3) Uani 0.242(5) 1 d PDU B 4
F3D F 0.0428(12) 0.0335(5) 0.5587(9) 0.119(8) Uani 0.242(5) 1 d PDU B 4
F4D F 0.0538(7) 0.1049(4) 0.7236(10) 0.105(5) Uani 0.242(5) 1 d PDU B 4
F5D F 0.1795(6) 0.1137(3) 0.7796(6) 0.058(3) Uani 0.242(5) 1 d PDU B 4
F6D F 0.1361(7) 0.0577(3) 0.7957(6) 0.083(3) Uani 0.242(5) 1 d PDU B 4
F7D F 0.0021(6) 0.0979(4) 0.5733(9) 0.107(5) Uani 0.242(5) 1 d PDU B 4
F8D F 0.1004(8) 0.0935(4) 0.5477(5) 0.090(4) Uani 0.242(5) 1 d PDU B 4
F9D F 0.1096(12) 0.1363(3) 0.6365(11) 0.078(6) Uani 0.242(5) 1 d PDU B 4
O2D O 0.3555(6) 0.0459(3) 0.7593(4) 0.034(2) Uani 0.242(5) 1 d PDU B 4
C5D C 0.3992(7) 0.0356(3) 0.8361(6) 0.039(4) Uani 0.242(5) 1 d PDU B 4
C6D C 0.4872(7) 0.0445(4) 0.8577(8) 0.070(5) Uani 0.242(5) 1 d PDU B 4
C7D C 0.3885(9) -0.0074(3) 0.8440(7) 0.065(6) Uani 0.242(5) 1 d PDU B 4
C8D C 0.3767(8) 0.0605(4) 0.8865(7) 0.055(5) Uani 0.242(5) 1 d PDU B 4
F10D F 0.5348(7) 0.0259(5) 0.9231(8) 0.147(7) Uani 0.242(5) 1 d PDU B 4
F11D F 0.4993(9) 0.0301(6) 0.8021(9) 0.157(6) Uani 0.242(5) 1 d PDU B 4
F12D F 0.4995(9) 0.0826(4) 0.8661(10) 0.077(4) Uani 0.242(5) 1 d PDU B 4
F13D F 0.4286(10) -0.0213(4) 0.9150(6) 0.103(6) Uani 0.242(5) 1 d PDU B 4
F14D F 0.3115(8) -0.0166(5) 0.8158(11) 0.080(6) Uani 0.242(5) 1 d PDU B 4
F15D F 0.4144(10) -0.0267(4) 0.8010(9) 0.129(8) Uani 0.242(5) 1 d PDU B 4
F16D F 0.4305(8) 0.0586(4) 0.9613(6) 0.083(4) Uani 0.242(5) 1 d PDU B 4
F17D F 0.3710(10) 0.0974(3) 0.8642(9) 0.101(5) Uani 0.242(5) 1 d PDU B 4
F18D F 0.3068(6) 0.0524(3) 0.8807(8) 0.073(3) Uani 0.242(5) 1 d PDU B 4
O3D O 0.2528(7) 0.0015(4) 0.6311(7) 0.035(2) Uani 0.436(3) 1 d PDU B 4
C9D C 0.2493(5) -0.0241(2) 0.5772(5) 0.026(2) Uani 0.436(3) 1 d PDU B 4
C10D C 0.2041(4) -0.06031(15) 0.5834(3) 0.0428(15) Uani 0.436(3) 1 d PDU B 4
C11D C 0.2005(4) -0.00657(17) 0.4947(3) 0.0359(14) Uani 0.436(3) 1 d PDU B 4
C12D C 0.3332(4) -0.0351(2) 0.5910(4) 0.0509(17) Uani 0.436(3) 1 d PDU B 4
F19D F 0.2088(4) -0.0901(2) 0.5430(4) 0.056(2) Uani 0.436(3) 1 d PDU B 4
F20D F 0.2293(7) -0.0711(3) 0.6552(5) 0.050(3) Uani 0.436(3) 1 d PDU B 4
F21D F 0.1271(3) -0.05264(16) 0.5542(3) 0.0586(15) Uani 0.436(3) 1 d PDU B 4
F22D F 0.1686(7) -0.0336(2) 0.4394(6) 0.0389(17) Uani 0.436(3) 1 d PDU B 4
F23D F 0.1404(6) 0.0149(3) 0.4903(8) 0.064(3) Uani 0.436(3) 1 d PDU B 4
F24D F 0.2455(3) 0.01614(11) 0.4773(2) 0.0479(11) Uani 0.436(3) 1 d PDU B 4
F25D F 0.3325(10) -0.0536(4) 0.5316(8) 0.077(4) Uani 0.436(3) 1 d PDU B 4
F26D F 0.3792(5) -0.0038(3) 0.6064(7) 0.064(2) Uani 0.436(3) 1 d PDU B 4
F27D F 0.3675(4) -0.05940(19) 0.6508(4) 0.080(2) Uani 0.436(3) 1 d PDU B 4
O4D O 0.3145(7) 0.0739(3) 0.6249(8) 0.027(3) Uani 0.436(3) 1 d PDU B 4
C13D C 0.3317(5) 0.1085(2) 0.6064(4) 0.022(3) Uani 0.436(3) 1 d PDU B 4
C14D C 0.4049(4) 0.10297(19) 0.5939(4) 0.0498(16) Uani 0.436(3) 1 d PDU B 4
C15D C 0.2606(4) 0.12468(17) 0.5303(3) 0.0497(16) Uani 0.436(3) 1 d PDU B 4
C16D C 0.3520(3) 0.13823(15) 0.6726(3) 0.0351(12) Uani 0.436(3) 1 d PDU B 4
F28D F 0.4388(5) 0.1366(2) 0.5936(4) 0.077(2) Uani 0.436(3) 1 d PDU B 4
F29D F 0.4645(6) 0.0839(3) 0.6553(8) 0.066(3) Uani 0.436(3) 1 d PDU B 4
F30D F 0.3867(6) 0.0841(3) 0.5293(5) 0.053(2) Uani 0.436(3) 1 d PDU B 4
F31D F 0.2822(5) 0.15230(18) 0.4975(4) 0.078(2) Uani 0.436(3) 1 d PDU B 4
F32D F 0.2282(7) 0.0967(4) 0.4782(6) 0.066(4) Uani 0.436(3) 1 d PDU B 4
F33D F 0.2057(6) 0.1408(4) 0.5419(7) 0.078(4) Uani 0.436(3) 1 d PDU B 4
F34D F 0.3502(5) 0.17461(18) 0.6482(4) 0.0583(19) Uani 0.436(3) 1 d PDU B 4
F35D F 0.3000(9) 0.1363(5) 0.6986(8) 0.051(3) Uani 0.436(3) 1 d PDU B 4
F36D F 0.4250(7) 0.1322(5) 0.7318(6) 0.054(3) Uani 0.436(3) 1 d PDU B 4
Al1A Al 0.37420(3) 0.189511(17) 0.22795(3) 0.01813(12) Uani 1 1 d U . .
Al1B Al 0.27484(3) 0.047363(16) 0.67109(3) 0.01764(12) Uani 1 1 d U . .
C9A C 0.41460(13) 0.25761(6) 0.16145(12) 0.0236(4) Uani 1 1 d . . .
C10A C 0.44754(15) 0.28338(7) 0.23541(14) 0.0339(5) Uani 1 1 d D A .
C11A C 0.34852(15) 0.28038(7) 0.09115(14) 0.0353(5) Uani 1 1 d D A .
C12A C 0.48317(15) 0.24801(8) 0.14392(14) 0.0356(5) Uani 1 1 d D A .
C17A C 0.86685(14) 0.19661(6) 0.13149(12) 0.0259(4) Uani 1 1 d . . .
C18A C 0.91889(14) 0.17567(7) 0.11545(13) 0.0301(5) Uani 1 1 d . . .
H18A H 0.9456 0.1537 0.1464 0.036 Uiso 1 1 calc R . .
C19A C 0.93250(16) 0.18640(9) 0.05448(15) 0.0416(6) Uani 1 1 d . . .
H19A H 0.9683 0.1718 0.0441 0.050 Uiso 1 1 calc R . .
C20A C 0.8947(2) 0.21776(9) 0.00956(17) 0.0522(8) Uani 1 1 d . . .
H20A H 0.9039 0.2248 -0.0323 0.063 Uiso 1 1 calc R . .
C21A C 0.8433(2) 0.23928(9) 0.02455(17) 0.0527(8) Uani 1 1 d . . .
H21A H 0.8176 0.2613 -0.0065 0.063 Uiso 1 1 calc R . .
C22A C 0.82892(18) 0.22885(8) 0.08512(15) 0.0406(6) Uani 1 1 d . . .
H22A H 0.7931 0.2437 0.0950 0.049 Uiso 1 1 calc R . .
C23A C 0.92069(12) 0.14747(6) 0.26638(12) 0.0221(4) Uani 1 1 d . . .
C24A C 0.89993(14) 0.11189(6) 0.28514(13) 0.0285(4) Uani 1 1 d . . .
H24A H 0.8453 0.1054 0.2654 0.034 Uiso 1 1 calc R . .
C25A C 0.95951(16) 0.08593(7) 0.33288(15) 0.0360(5) Uani 1 1 d . . .
H25A H 0.9453 0.0618 0.3461 0.043 Uiso 1 1 calc R . .
C26A C 1.03911(16) 0.09499(7) 0.36104(15) 0.0370(5) Uani 1 1 d . . .
H26A H 1.0794 0.0771 0.3933 0.044 Uiso 1 1 calc R . .
C27A C 1.06037(15) 0.13023(7) 0.34232(15) 0.0344(5) Uani 1 1 d . . .
H27A H 1.1151 0.1363 0.3609 0.041 Uiso 1 1 calc R . .
C28A C 1.00160(13) 0.15650(6) 0.29644(13) 0.0269(4) Uani 1 1 d . . .
H28A H 1.0164 0.1810 0.2852 0.032 Uiso 1 1 calc R . .
C29A C 0.75171(12) 0.15951(6) 0.16035(12) 0.0238(4) Uani 1 1 d . . .
C30A C 0.74421(14) 0.12752(7) 0.11355(15) 0.0331(5) Uani 1 1 d . . .
H30A H 0.7892 0.1185 0.1100 0.040 Uiso 1 1 calc R . .
C31A C 0.67125(15) 0.10895(7) 0.07230(16) 0.0376(6) Uani 1 1 d . . .
H31A H 0.6665 0.0871 0.0408 0.045 Uiso 1 1 calc R . .
C32A C 0.60574(15) 0.12198(7) 0.07673(16) 0.0373(5) Uani 1 1 d . . .
H32A H 0.5559 0.1092 0.0481 0.045 Uiso 1 1 calc R . .
C33A C 0.61192(14) 0.15357(7) 0.12247(16) 0.0360(5) Uani 1 1 d . . .
H33A H 0.5665 0.1624 0.1255 0.043 Uiso 1 1 calc R . .
C34A C 0.68520(13) 0.17242(6) 0.16427(14) 0.0279(4) Uani 1 1 d . . .
H34A H 0.6895 0.1942 0.1956 0.034 Uiso 1 1 calc R . .
C35A C 0.92267(14) 0.26104(7) 0.25752(13) 0.0291(5) Uani 1 1 d . . .
C36A C 0.77080(13) 0.26273(6) 0.20831(13) 0.0252(4) Uani 1 1 d . . .
C37A C 0.91788(15) 0.20886(6) 0.41418(12) 0.0290(5) Uani 1 1 d . . .
C38A C 0.95673(13) 0.24405(7) 0.41603(12) 0.0277(4) Uani 1 1 d . . .
C39A C 0.91263(14) 0.27937(6) 0.39512(12) 0.0265(4) Uani 1 1 d . . .
C40A C 0.83077(13) 0.27870(6) 0.36910(12) 0.0256(4) Uani 1 1 d . . .
C41A C 0.78986(13) 0.24308(7) 0.35905(12) 0.0261(4) Uani 1 1 d . . .
C42A C 0.83368(15) 0.20789(6) 0.38188(13) 0.0283(5) Uani 1 1 d . . .
C43A C 0.96672(19) 0.17333(8) 0.45253(16) 0.0472(7) Uani 1 1 d . . .
H43A H 0.9954 0.1769 0.5093 0.071 Uiso 1 1 calc R . .
H43B H 1.0053 0.1691 0.4339 0.071 Uiso 1 1 calc R . .
H43C H 0.9313 0.1508 0.4393 0.071 Uiso 1 1 calc R . .
C44A C 1.04644(15) 0.24419(10) 0.44782(17) 0.0490(7) Uani 1 1 d . . .
H44A H 1.0732 0.2507 0.5035 0.074 Uiso 1 1 calc R . .
H44B H 1.0603 0.2634 0.4196 0.074 Uiso 1 1 calc R . .
H44C H 1.0638 0.2185 0.4409 0.074 Uiso 1 1 calc R . .
C45A C 0.95538(19) 0.31754(8) 0.40393(18) 0.0465(7) Uani 1 1 d . . .
H45A H 0.9626 0.3308 0.4512 0.070 Uiso 1 1 calc R . .
H45B H 0.9234 0.3339 0.3583 0.070 Uiso 1 1 calc R . .
H45C H 1.0077 0.3127 0.4080 0.070 Uiso 1 1 calc R . .
C46A C 0.78296(17) 0.31603(8) 0.35038(16) 0.0422(6) Uani 1 1 d . . .
H46A H 0.7595 0.3186 0.3848 0.063 Uiso 1 1 calc R . .
H46B H 0.7403 0.3155 0.2959 0.063 Uiso 1 1 calc R . .
H46C H 0.8183 0.3381 0.3584 0.063 Uiso 1 1 calc R . .
C47A C 0.70118(15) 0.24380(9) 0.33057(17) 0.0435(6) Uani 1 1 d . . .
H47A H 0.6913 0.2542 0.3716 0.065 Uiso 1 1 calc R . .
H47B H 0.6798 0.2174 0.3176 0.065 Uiso 1 1 calc R . .
H47C H 0.6747 0.2602 0.2840 0.065 Uiso 1 1 calc R . .
C48A C 0.7920(2) 0.16987(8) 0.37668(17) 0.0455(7) Uani 1 1 d . . .
H48A H 0.7908 0.1654 0.4255 0.068 Uiso 1 1 calc R . .
H48B H 0.8211 0.1487 0.3681 0.068 Uiso 1 1 calc R . .
H48C H 0.7372 0.1709 0.3331 0.068 Uiso 1 1 calc R . .
C17B C 0.74275(13) 0.11629(6) 0.86593(13) 0.0265(4) Uani 1 1 d . . .
C18B C 0.74789(17) 0.13787(9) 0.92739(16) 0.0463(7) Uani 1 1 d . . .
H18B H 0.7889 0.1324 0.9790 0.056 Uiso 1 1 calc R . .
C19B C 0.69416(18) 0.16745(9) 0.91501(19) 0.0528(8) Uani 1 1 d . . .
H19B H 0.6985 0.1821 0.9579 0.063 Uiso 1 1 calc R . .
C20B C 0.63487(16) 0.17546(8) 0.84095(18) 0.0455(6) Uani 1 1 d . . .
H20B H 0.5981 0.1958 0.8324 0.055 Uiso 1 1 calc R . .
C21B C 0.6284(2) 0.15467(12) 0.7801(2) 0.0729(12) Uani 1 1 d . . .
H21B H 0.5880 0.1609 0.7287 0.087 Uiso 1 1 calc R . .
C22B C 0.6800(2) 0.12424(10) 0.79198(17) 0.0581(9) Uani 1 1 d . . .
H22B H 0.6724 0.1086 0.7490 0.070 Uiso 1 1 calc R . .
C23B C 0.83437(14) 0.05866(6) 0.97670(13) 0.0286(5) Uani 1 1 d . . .
C24B C 0.89857(15) 0.07275(7) 1.04506(14) 0.0322(5) Uani 1 1 d . . .
H24B H 0.9350 0.0905 1.0421 0.039 Uiso 1 1 calc R . .
C25B C 0.90972(17) 0.06099(8) 1.11778(15) 0.0400(6) Uani 1 1 d . . .
H25B H 0.9533 0.0710 1.1641 0.048 Uiso 1 1 calc R . .
C26B C 0.8580(2) 0.03502(8) 1.12286(16) 0.0462(7) Uani 1 1 d . . .
H26B H 0.8660 0.0270 1.1725 0.055 Uiso 1 1 calc R . .
C27B C 0.7949(2) 0.02066(9) 1.05617(18) 0.0517(8) Uani 1 1 d . . .
H27B H 0.7597 0.0024 1.0597 0.062 Uiso 1 1 calc R . .
C28B C 0.78213(19) 0.03277(8) 0.98268(16) 0.0428(6) Uani 1 1 d . . .
H28B H 0.7375 0.0232 0.9367 0.051 Uiso 1 1 calc R . .
C29B C 0.90628(13) 0.09939(7) 0.90051(12) 0.0276(4) Uani 1 1 d . . .
C30B C 0.91433(15) 0.13867(7) 0.89049(13) 0.0303(5) Uani 1 1 d . . .
H30B H 0.8695 0.1554 0.8731 0.036 Uiso 1 1 calc R . .
C31B C 0.98830(16) 0.15341(8) 0.90594(14) 0.0391(6) Uani 1 1 d . . .
H31B H 0.9940 0.1803 0.8999 0.047 Uiso 1 1 calc R . .
C32B C 1.05306(16) 0.12922(9) 0.92993(16) 0.0466(7) Uani 1 1 d . . .
H32B H 1.1031 0.1395 0.9398 0.056 Uiso 1 1 calc R . .
C33B C 1.04593(16) 0.08988(10) 0.93981(17) 0.0476(7) Uani 1 1 d . . .
H33B H 1.0909 0.0733 0.9565 0.057 Uiso 1 1 calc R . .
C34B C 0.97276(15) 0.07490(8) 0.92520(15) 0.0364(5) Uani 1 1 d . . .
H34B H 0.9676 0.0480 0.9319 0.044 Uiso 1 1 calc R . .
C35B C 0.67759(15) 0.01919(7) 0.78654(15) 0.0336(5) Uani 1 1 d . . .
C36B C 0.82120(14) -0.00480(7) 0.85262(14) 0.0293(5) Uani 1 1 d . . .
C37B C 0.68578(16) 0.04530(9) 0.64803(14) 0.0406(6) Uani 1 1 d . . .
C38B C 0.75166(17) 0.07066(7) 0.67241(14) 0.0362(5) Uani 1 1 d . . .
C39B C 0.83023(15) 0.05591(7) 0.70884(13) 0.0307(5) Uani 1 1 d . . .
C40B C 0.84285(15) 0.01575(7) 0.72232(15) 0.0331(5) Uani 1 1 d . . .
C41B C 0.77628(17) -0.01009(7) 0.69178(15) 0.0370(6) Uani 1 1 d . . .
C42B C 0.69883(17) 0.00463(9) 0.65481(16) 0.0423(6) Uani 1 1 d . . .
C43B C 0.6011(2) 0.06053(14) 0.60756(19) 0.0715(12) Uani 1 1 d . . .
H43D H 0.5792 0.0589 0.5509 0.107 Uiso 1 1 calc R . .
H43E H 0.6010 0.0876 0.6226 0.107 Uiso 1 1 calc R . .
H43F H 0.5682 0.0450 0.6230 0.107 Uiso 1 1 calc R . .
C44B C 0.7406(3) 0.11340(10) 0.6526(2) 0.0731(12) Uani 1 1 d . . .
H44D H 0.7588 0.1191 0.6148 0.110 Uiso 1 1 calc R . .
H44E H 0.7719 0.1286 0.7002 0.110 Uiso 1 1 calc R . .
H44F H 0.6839 0.1201 0.6300 0.110 Uiso 1 1 calc R . .
C45B C 0.8988(2) 0.08270(10) 0.72618(18) 0.0528(8) Uani 1 1 d . . .
H45D H 0.8989 0.0891 0.6775 0.079 Uiso 1 1 calc R . .
H45E H 0.9492 0.0700 0.7621 0.079 Uiso 1 1 calc R . .
H45F H 0.8930 0.1065 0.7502 0.079 Uiso 1 1 calc R . .
C46B C 0.92670(19) -0.00100(11) 0.7629(2) 0.0590(9) Uani 1 1 d . . .
H46D H 0.9419 -0.0086 0.7237 0.089 Uiso 1 1 calc R . .
H46E H 0.9281 -0.0237 0.7935 0.089 Uiso 1 1 calc R . .
H46F H 0.9642 0.0186 0.7976 0.089 Uiso 1 1 calc R . .
C47B C 0.7914(3) -0.05345(8) 0.6987(2) 0.0675(11) Uani 1 1 d . . .
H47D H 0.8062 -0.0618 0.6596 0.101 Uiso 1 1 calc R . .
H47E H 0.7429 -0.0671 0.6900 0.101 Uiso 1 1 calc R . .
H47F H 0.8350 -0.0595 0.7511 0.101 Uiso 1 1 calc R . .
C48B C 0.6275(2) -0.02246(13) 0.6204(2) 0.0775(13) Uani 1 1 d . . .
H48D H 0.6155 -0.0301 0.5677 0.116 Uiso 1 1 calc R . .
H48E H 0.5811 -0.0092 0.6181 0.116 Uiso 1 1 calc R . .
H48F H 0.6398 -0.0456 0.6534 0.116 Uiso 1 1 calc R . .
Cr1A Cr 0.856367(18) 0.238403(9) 0.291654(18) 0.01773(8) Uani 1 1 d . . .
Cr1B Cr 0.76682(2) 0.032003(10) 0.77591(2) 0.02239(8) Uani 1 1 d . . .
F19A F 0.45734(12) 0.31997(4) 0.22155(10) 0.0552(5) Uani 1 1 d . . .
F20A F 0.39778(10) 0.28249(6) 0.26496(10) 0.0536(4) Uani 1 1 d . . .
F21A F 0.51799(9) 0.27058(4) 0.29113(8) 0.0385(3) Uani 1 1 d . . .
F22A F 0.37929(11) 0.30739(5) 0.06480(10) 0.0518(4) Uani 1 1 d . . .
F23A F 0.30513(9) 0.25684(5) 0.03218(8) 0.0452(4) Uani 1 1 d . . .
F24A F 0.29915(10) 0.29788(6) 0.11072(11) 0.0567(5) Uani 1 1 d . . .
F25A F 0.52999(10) 0.27823(5) 0.15288(10) 0.0525(4) Uani 1 1 d . . .
F26A F 0.52920(10) 0.22004(5) 0.19129(10) 0.0497(4) Uani 1 1 d . . .
F27A F 0.45482(11) 0.23533(6) 0.07069(9) 0.0525(4) Uani 1 1 d . . .
O2A O 0.45882(10) 0.19002(5) 0.31776(9) 0.0348(4) Uani 1 1 d . A .
O3A O 0.38269(11) 0.22467(5) 0.17044(9) 0.0366(4) Uani 1 1 d D A .
O5A O 0.96502(12) 0.27510(6) 0.23915(12) 0.0489(5) Uani 1 1 d . . .
O6A O 0.71587(10) 0.27780(5) 0.15986(10) 0.0377(4) Uani 1 1 d . . .
O5B O 0.62187(12) 0.01072(7) 0.78964(13) 0.0534(5) Uani 1 1 d . . .
O6B O 0.85677(12) -0.02794(5) 0.89869(12) 0.0426(4) Uani 1 1 d . . .
P1A P 0.84718(3) 0.184665(14) 0.21170(3) 0.01939(11) Uani 1 1 d . . .
P1B P 0.81235(3) 0.076976(16) 0.88032(3) 0.02399(12) Uani 1 1 d . . .
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'
H H 0.0000 0.0000 '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'
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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
C1A O1A Al1A 148.8(3) . .
O1A C1A C3A 111.9(4) . .
O1A C1A C2A 107.4(4) . .
C3A C1A C2A 109.9(5) . .
O1A C1A C4A 110.5(4) . .
C3A C1A C4A 109.1(4) . .
C2A C1A C4A 107.9(4) . .
F1A C2A F3A 108.2(4) . .
F1A C2A F2A 106.4(4) . .
F3A C2A F2A 110.8(5) . .
F1A C2A C1A 112.3(4) . .
F3A C2A C1A 109.6(5) . .
F2A C2A C1A 109.4(4) . .
F4A C3A F5A 108.6(6) . .
F4A C3A F6A 107.2(6) . .
F5A C3A F6A 107.3(5) . .
F4A C3A C1A 113.8(6) . .
F5A C3A C1A 110.5(5) . .
F6A C3A C1A 109.3(5) . .
F8A C4A F9A 108.6(5) . .
F8A C4A F7A 107.1(5) . .
F9A C4A F7A 108.0(4) . .
F8A C4A C1A 110.8(4) . .
F9A C4A C1A 110.5(4) . .
F7A C4A C1A 111.8(4) . .
O2A C5A C8A 111.8(5) . .
O2A C5A C7A 112.3(6) . .
C8A C5A C7A 110.5(5) . .
O2A C5A C6A 104.4(5) . .
C8A C5A C6A 109.3(5) . .
C7A C5A C6A 108.2(5) . .
F10A C6A F12A 108.6(6) . .
F10A C6A F11A 109.9(6) . .
F12A C6A F11A 105.5(5) . .
F10A C6A C5A 112.8(5) . .
F12A C6A C5A 110.9(5) . .
F11A C6A C5A 108.9(5) . .
F15A C7A F14A 106.3(6) . .
F15A C7A F13A 107.9(5) . .
F14A C7A F13A 107.0(6) . .
F15A C7A C5A 112.1(5) . .
F14A C7A C5A 111.2(6) . .
F13A C7A C5A 111.9(5) . .
F17A C8A F18A 109.1(7) . .
F17A C8A F16A 106.5(7) . .
F18A C8A F16A 103.6(6) . .
F17A C8A C5A 112.0(7) . .
F18A C8A C5A 112.2(6) . .
F16A C8A C5A 113.0(6) . .
C13A O4A Al1A 147.0(3) . .
O4A C13A C14A 111.1(4) . .
O4A C13A C15A 110.9(4) . .
C14A C13A C15A 109.9(4) . .
O4A C13A C16A 106.4(4) . .
C14A C13A C16A 109.7(4) . .
C15A C13A C16A 108.8(4) . .
F30A C14A F29A 107.6(5) . .
F30A C14A F28A 107.1(5) . .
F29A C14A F28A 107.0(4) . .
F30A C14A C13A 112.2(5) . .
F29A C14A C13A 110.1(4) . .
F28A C14A C13A 112.6(4) . .
F31A C15A F33A 107.5(6) . .
F31A C15A F32A 106.5(6) . .
F33A C15A F32A 106.9(5) . .
F31A C15A C13A 113.1(6) . .
F33A C15A C13A 111.2(4) . .
F32A C15A C13A 111.3(5) . .
F36A C16A F35A 108.5(4) . .
F36A C16A F34A 107.8(4) . .
F35A C16A F34A 107.0(4) . .
F36A C16A C13A 110.7(4) . .
F35A C16A C13A 111.1(4) . .
F34A C16A C13A 111.7(4) . .
C1C O1C Al1A 148.3(6) . .
O1C C1C C2C 111.1(7) . .
O1C C1C C3C 109.4(7) . .
C2C C1C C3C 112.0(7) . .
O1C C1C C4C 106.7(7) . .
C2C C1C C4C 110.1(7) . .
C3C C1C C4C 107.3(7) . .
F2C C2C F1C 106.2(9) . .
F2C C2C F3C 105.1(9) . .
F1C C2C F3C 108.0(9) . .
F2C C2C C1C 113.3(8) . .
F1C C2C C1C 113.3(8) . .
F3C C2C C1C 110.5(9) . .
F5C C3C F4C 109.2(9) . .
F5C C3C F6C 106.8(9) . .
F4C C3C F6C 106.5(9) . .
F5C C3C C1C 113.5(8) . .
F4C C3C C1C 113.3(9) . .
F6C C3C C1C 107.1(8) . .
F8C C4C F7C 110.4(8) . .
F8C C4C F9C 108.7(9) . .
F7C C4C F9C 107.7(9) . .
F8C C4C C1C 110.7(8) . .
F7C C4C C1C 109.4(8) . .
F9C C4C C1C 109.9(8) . .
O2A C5C C7C 105.7(5) . .
O2A C5C C8C 115.2(5) . .
C7C C5C C8C 109.1(5) . .
O2A C5C C6C 108.2(5) . .
C7C C5C C6C 108.6(5) . .
C8C C5C C6C 109.8(5) . .
F11C C6C F12C 106.4(6) . .
F11C C6C F10C 104.9(6) . .
F12C C6C F10C 108.3(6) . .
F11C C6C C5C 113.9(5) . .
F12C C6C C5C 111.3(6) . .
F10C C6C C5C 111.7(5) . .
F13C C7C F14C 107.8(6) . .
F13C C7C F15C 109.7(5) . .
F14C C7C F15C 107.1(7) . .
F13C C7C C5C 113.4(5) . .
F14C C7C C5C 110.1(7) . .
F15C C7C C5C 108.6(5) . .
F17C C8C F16C 109.3(7) . .
F17C C8C F18C 105.7(6) . .
F16C C8C F18C 107.3(5) . .
F17C C8C C5C 111.3(6) . .
F16C C8C C5C 112.4(5) . .
F18C C8C C5C 110.5(4) . .
C13C O4C Al1A 149.6(5) . .
O4C C13C C15C 110.3(7) . .
O4C C13C C16C 110.0(7) . .
C15C C13C C16C 109.3(7) . .
O4C C13C C14C 108.5(7) . .
C15C C13C C14C 109.3(7) . .
C16C C13C C14C 109.4(7) . .
F29C C14C F30C 107.9(8) . .
F29C C14C F28C 108.1(7) . .
F30C C14C F28C 107.9(8) . .
F29C C14C C13C 110.4(6) . .
F30C C14C C13C 110.7(9) . .
F28C C14C C13C 111.7(7) . .
F33C C15C F32C 105.6(9) . .
F33C C15C F31C 106.5(10) . .
F32C C15C F31C 107.2(10) . .
F33C C15C C13C 112.1(8) . .
F32C C15C C13C 112.0(9) . .
F31C C15C C13C 113.0(10) . .
F35C C16C F36C 108.5(8) . .
F35C C16C F34C 106.2(8) . .
F36C C16C F34C 106.4(8) . .
F35C C16C C13C 112.1(7) . .
F36C C16C C13C 112.2(8) . .
F34C C16C C13C 111.1(8) . .
C1B O1B Al1B 148.4(2) . .
O1B C1B C4B 108.3(3) . .
O1B C1B C2B 110.3(3) . .
C4B C1B C2B 110.5(3) . .
O1B C1B C3B 112.6(3) . .
C4B C1B C3B 109.2(3) . .
C2B C1B C3B 106.0(3) . .
F2B C2B F1B 107.3(5) . .
F2B C2B F3B 109.2(5) . .
F1B C2B F3B 108.1(5) . .
F2B C2B C1B 110.4(4) . .
F1B C2B C1B 113.0(4) . .
F3B C2B C1B 108.7(4) . .
F5B C3B F6B 108.6(3) . .
F5B C3B F4B 108.3(4) . .
F6B C3B F4B 108.1(4) . .
F5B C3B C1B 109.3(3) . .
F6B C3B C1B 110.9(3) . .
F4B C3B C1B 111.4(3) . .
F7B C4B F8B 106.8(3) . .
F7B C4B F9B 108.4(4) . .
F8B C4B F9B 107.9(4) . .
F7B C4B C1B 113.8(4) . .
F8B C4B C1B 110.3(3) . .
F9B C4B C1B 109.5(4) . .
C5B O2B Al1B 145.8(3) . .
O2B C5B C6B 111.9(4) . .
O2B C5B C7B 111.0(3) . .
C6B C5B C7B 109.6(3) . .
O2B C5B C8B 106.3(3) . .
C6B C5B C8B 109.6(3) . .
C7B C5B C8B 108.3(3) . .
F12B C6B F10B 106.5(4) . .
F12B C6B F11B 106.2(4) . .
F10B C6B F11B 109.9(4) . .
F12B C6B C5B 111.4(4) . .
F10B C6B C5B 113.0(4) . .
F11B C6B C5B 109.6(3) . .
F15B C7B F13B 109.5(4) . .
F15B C7B F14B 106.9(4) . .
F13B C7B F14B 106.6(4) . .
F15B C7B C5B 112.0(3) . .
F13B C7B C5B 111.0(4) . .
F14B C7B C5B 110.6(4) . .
F16B C8B F17B 107.4(3) . .
F16B C8B F18B 107.7(4) . .
F17B C8B F18B 106.2(3) . .
F16B C8B C5B 113.1(3) . .
F17B C8B C5B 111.5(3) . .
F18B C8B C5B 110.6(3) . .
C9B O3B Al1B 147.2(8) . .
O3B C9B C11B 111.1(6) . .
O3B C9B C12B 111.5(6) . .
C11B C9B C12B 109.7(5) . .
O3B C9B C10B 107.1(6) . .
C11B C9B C10B 109.3(5) . .
C12B C9B C10B 108.1(5) . .
F20B C10B F21B 107.5(6) . .
F20B C10B F19B 109.0(6) . .
F21B C10B F19B 105.8(4) . .
F20B C10B C9B 110.9(5) . .
F21B C10B C9B 111.4(4) . .
F19B C10B C9B 111.9(5) . .
F24B C11B F22B 107.3(6) . .
F24B C11B F23B 107.4(6) . .
F22B C11B F23B 107.7(7) . .
F24B C11B C9B 111.5(5) . .
F22B C11B C9B 112.5(6) . .
F23B C11B C9B 110.2(5) . .
F26B C12B F27B 108.3(6) . .
F26B C12B F25B 108.4(6) . .
F27B C12B F25B 106.2(6) . .
F26B C12B C9B 111.8(6) . .
F27B C12B C9B 110.3(4) . .
F25B C12B C9B 111.5(6) . .
C13B O4B Al1B 151.4(8) . .
O4B C13B C16B 110.7(6) . .
O4B C13B C15B 107.7(6) . .
C16B C13B C15B 110.5(5) . .
O4B C13B C14B 111.1(6) . .
C16B C13B C14B 108.2(4) . .
C15B C13B C14B 108.7(5) . .
F30B C14B F28B 108.9(7) . .
F30B C14B F29B 108.2(7) . .
F28B C14B F29B 111.1(6) . .
F30B C14B C13B 110.8(6) . .
F28B C14B C13B 111.6(5) . .
F29B C14B C13B 106.2(5) . .
F33B C15B F32B 106.5(6) . .
F33B C15B F31B 106.0(5) . .
F32B C15B F31B 108.1(6) . .
F33B C15B C13B 113.2(5) . .
F32B C15B C13B 110.5(5) . .
F31B C15B C13B 112.3(4) . .
F34B C16B F35B 108.1(6) . .
F34B C16B F36B 110.3(5) . .
F35B C16B F36B 105.6(7) . .
F34B C16B C13B 112.4(4) . .
F35B C16B C13B 111.0(6) . .
F36B C16B C13B 109.2(5) . .
C1D O1D Al1B 153.6(8) . .
O1D C1D C2D 111.8(8) . .
O1D C1D C3D 109.9(8) . .
C2D C1D C3D 112.3(8) . .
O1D C1D C4D 109.4(8) . .
C2D C1D C4D 105.7(8) . .
C3D C1D C4D 107.5(8) . .
F2D C2D F1D 109.8(12) . .
F2D C2D F3D 107.2(11) . .
F1D C2D F3D 105.8(11) . .
F2D C2D C1D 112.7(10) . .
F1D C2D C1D 112.6(11) . .
F3D C2D C1D 108.3(10) . .
F6D C3D F4D 113.0(11) . .
F6D C3D F5D 108.8(10) . .
F4D C3D F5D 103.8(10) . .
F6D C3D C1D 111.4(9) . .
F4D C3D C1D 110.3(9) . .
F5D C3D C1D 109.3(9) . .
F9D C4D F8D 111.9(11) . .
F9D C4D F7D 113.6(11) . .
F8D C4D F7D 107.1(10) . .
F9D C4D C1D 107.1(10) . .
F8D C4D C1D 107.7(9) . .
F7D C4D C1D 109.2(9) . .
C5D O2D Al1B 155.8(8) . .
O2D C5D C7D 109.0(8) . .
O2D C5D C8D 110.7(8) . .
C7D C5D C8D 113.0(8) . .
O2D C5D C6D 104.5(8) . .
C7D C5D C6D 110.4(8) . .
C8D C5D C6D 108.9(8) . .
F11D C6D F10D 107.5(11) . .
F11D C6D F12D 112.6(12) . .
F10D C6D F12D 111.3(11) . .
F11D C6D C5D 107.6(9) . .
F10D C6D C5D 108.2(10) . .
F12D C6D C5D 109.5(9) . .
F13D C7D F14D 108.2(11) . .
F13D C7D F15D 106.3(10) . .
F14D C7D F15D 107.0(11) . .
F13D C7D C5D 115.2(10) . .
F14D C7D C5D 111.5(10) . .
F15D C7D C5D 108.2(10) . .
F18D C8D F16D 107.3(10) . .
F18D C8D F17D 104.9(11) . .
F16D C8D F17D 107.8(11) . .
F18D C8D C5D 114.9(9) . .
F16D C8D C5D 112.2(10) . .
F17D C8D C5D 109.2(10) . .
C9D O3D Al1B 149.5(13) . .
O3D C9D C12D 111.9(8) . .
O3D C9D C11D 109.6(8) . .
C12D C9D C11D 109.3(6) . .
O3D C9D C10D 106.3(9) . .
C12D C9D C10D 111.1(6) . .
C11D C9D C10D 108.6(6) . .
F20D C10D F21D 106.0(6) . .
F20D C10D F19D 109.0(6) . .
F21D C10D F19D 106.3(6) . .
F20D C10D C9D 112.7(6) . .
F21D C10D C9D 110.5(5) . .
F19D C10D C9D 111.9(6) . .
F24D C11D F22D 107.6(5) . .
F24D C11D F23D 107.6(7) . .
F22D C11D F23D 107.2(8) . .
F24D C11D C9D 111.2(5) . .
F22D C11D C9D 112.4(6) . .
F23D C11D C9D 110.5(7) . .
F25D C12D F27D 105.1(8) . .
F25D C12D F26D 108.2(9) . .
F27D C12D F26D 108.9(7) . .
F25D C12D C9D 113.7(8) . .
F27D C12D C9D 109.7(6) . .
F26D C12D C9D 110.9(7) . .
C13D O4D Al1B 149.1(9) . .
O4D C13D C14D 107.2(7) . .
O4D C13D C16D 111.1(7) . .
C14D C13D C16D 109.7(5) . .
O4D C13D C15D 111.5(8) . .
C14D C13D C15D 109.2(6) . .
C16D C13D C15D 108.2(5) . .
F30D C14D F28D 109.3(7) . .
F30D C14D F29D 109.1(8) . .
F28D C14D F29D 103.0(7) . .
F30D C14D C13D 112.3(6) . .
F28D C14D C13D 112.0(6) . .
F29D C14D C13D 110.7(7) . .
F33D C15D F32D 109.4(9) . .
F33D C15D F31D 104.2(8) . .
F32D C15D F31D 107.0(7) . .
F33D C15D C13D 112.9(7) . .
F32D C15D C13D 110.0(7) . .
F31D C15D C13D 113.0(6) . .
F35D C16D F36D 109.0(9) . .
F35D C16D F34D 107.0(8) . .
F36D C16D F34D 107.0(8) . .
F35D C16D C13D 111.1(8) . .
F36D C16D C13D 110.9(7) . .
F34D C16D C13D 111.7(5) . .
O1C Al1A O4A 80.0(3) . .
O1C Al1A O3A 115.8(2) . .
O4A Al1A O3A 111.89(10) . .
O1C Al1A O2A 121.7(2) . .
O4A Al1A O2A 115.99(12) . .
O3A Al1A O2A 108.80(8) . .
O1C Al1A O1A 28.7(2) . .
O4A Al1A O1A 108.28(13) . .
O3A Al1A O1A 108.01(11) . .
O2A Al1A O1A 103.27(11) . .
O1C Al1A O4C 106.7(3) . .
O4A Al1A O4C 26.88(17) . .
O3A Al1A O4C 101.91(19) . .
O2A Al1A O4C 98.45(19) . .
O1A Al1A O4C 134.5(2) . .
O2D Al1B O4D 98.0(6) . .
O2D Al1B O1D 104.7(5) . .
O4D Al1B O1D 120.4(5) . .
O2D Al1B O3B 99.5(4) . .
O4D Al1B O3B 106.2(5) . .
O1D Al1B O3B 122.7(4) . .
O2D Al1B O1B 127.8(4) . .
O4D Al1B O1B 107.7(4) . .
O1D Al1B O1B 23.5(3) . .
O3B Al1B O1B 115.0(3) . .
O2D Al1B O2B 21.4(3) . .
O4D Al1B O2B 113.2(5) . .
O1D Al1B O2B 83.8(4) . .
O3B Al1B O2B 107.7(3) . .
O1B Al1B O2B 107.14(11) . .
O2D Al1B O3D 110.0(5) . .
O4D Al1B O3D 109.0(7) . .
O1D Al1B O3D 113.2(5) . .
O3B Al1B O3D 11.8(5) . .
O1B Al1B O3D 103.5(4) . .
O2B Al1B O3D 115.5(5) . .
O2D Al1B O4B 102.4(5) . .
O4D Al1B O4B 4.8(7) . .
O1D Al1B O4B 116.9(5) . .
O3B Al1B O4B 107.2(5) . .
O1B Al1B O4B 103.2(3) . .
O2B Al1B O4B 116.9(4) . .
O3D Al1B O4B 108.9(6) . .
O3A C9A C12A 109.70(19) . .
O3A C9A C10A 111.60(18) . .
C12A C9A C10A 109.11(18) . .
O3A C9A C11A 108.55(18) . .
C12A C9A C11A 108.92(18) . .
C10A C9A C11A 108.92(19) . .
F19A C10A F21A 107.2(2) . .
F19A C10A F20A 108.2(2) . .
F21A C10A F20A 106.8(2) . .
F19A C10A C9A 112.9(2) . .
F21A C10A C9A 111.46(19) . .
F20A C10A C9A 109.93(19) . .
F23A C11A F24A 107.4(2) . .
F23A C11A F22A 107.4(2) . .
F24A C11A F22A 107.7(2) . .
F23A C11A C9A 111.0(2) . .
F24A C11A C9A 111.2(2) . .
F22A C11A C9A 112.0(2) . .
F25A C12A F26A 107.6(2) . .
F25A C12A F27A 107.1(2) . .
F26A C12A F27A 107.2(2) . .
F25A C12A C9A 113.1(2) . .
F26A C12A C9A 110.2(2) . .
F27A C12A C9A 111.3(2) . .
C18A C17A C22A 118.2(2) . .
C18A C17A P1A 123.19(17) . .
C22A C17A P1A 118.62(18) . .
C17A C18A C19A 120.8(2) . .
C17A C18A H18A 119.6 . .
C19A C18A H18A 119.6 . .
C20A C19A C18A 120.3(3) . .
C20A C19A H19A 119.8 . .
C18A C19A H19A 119.8 . .
C19A C20A C21A 120.2(2) . .
C19A C20A H20A 119.9 . .
C21A C20A H20A 119.9 . .
C20A C21A C22A 120.1(3) . .
C20A C21A H21A 119.9 . .
C22A C21A H21A 119.9 . .
C21A C22A C17A 120.4(3) . .
C21A C22A H22A 119.8 . .
C17A C22A H22A 119.8 . .
C24A C23A C28A 119.0(2) . .
C24A C23A P1A 122.62(17) . .
C28A C23A P1A 118.14(16) . .
C25A C24A C23A 119.9(2) . .
C25A C24A H24A 120.1 . .
C23A C24A H24A 120.1 . .
C26A C25A C24A 120.4(2) . .
C26A C25A H25A 119.8 . .
C24A C25A H25A 119.8 . .
C25A C26A C27A 120.1(2) . .
C25A C26A H26A 120.0 . .
C27A C26A H26A 120.0 . .
C28A C27A C26A 119.8(2) . .
C28A C27A H27A 120.1 . .
C26A C27A H27A 120.1 . .
C27A C28A C23A 120.8(2) . .
C27A C28A H28A 119.6 . .
C23A C28A H28A 119.6 . .
C34A C29A C30A 119.1(2) . .
C34A C29A P1A 121.19(16) . .
C30A C29A P1A 119.65(16) . .
C31A C30A C29A 120.1(2) . .
C31A C30A H30A 119.9 . .
C29A C30A H30A 119.9 . .
C32A C31A C30A 120.3(2) . .
C32A C31A H31A 119.9 . .
C30A C31A H31A 119.9 . .
C31A C32A C33A 120.5(2) . .
C31A C32A H32A 119.8 . .
C33A C32A H32A 119.8 . .
C32A C33A C34A 119.6(2) . .
C32A C33A H33A 120.2 . .
C34A C33A H33A 120.2 . .
C29A C34A C33A 120.4(2) . .
C29A C34A H34A 119.8 . .
C33A C34A H34A 119.8 . .
O5A C35A Cr1A 177.8(2) . .
O6A C36A Cr1A 175.7(2) . .
C38A C37A C42A 120.07(19) . .
C38A C37A C43A 119.7(2) . .
C42A C37A C43A 120.0(2) . .
C38A C37A Cr1A 69.35(12) . .
C42A C37A Cr1A 69.82(12) . .
C43A C37A Cr1A 138.69(16) . .
C37A C38A C39A 119.8(2) . .
C37A C38A C44A 119.3(2) . .
C39A C38A C44A 120.7(2) . .
C37A C38A Cr1A 74.81(13) . .
C39A C38A Cr1A 71.93(12) . .
C44A C38A Cr1A 129.97(17) . .
C40A C39A C38A 119.7(2) . .
C40A C39A C45A 120.3(2) . .
C38A C39A C45A 120.0(2) . .
C40A C39A Cr1A 72.63(12) . .
C38A C39A Cr1A 71.40(12) . .
C45A C39A Cr1A 129.73(16) . .
C39A C40A C41A 120.8(2) . .
C39A C40A C46A 120.9(2) . .
C41A C40A C46A 118.3(2) . .
C39A C40A Cr1A 71.73(12) . .
C41A C40A Cr1A 70.22(12) . .
C46A C40A Cr1A 131.00(16) . .
C40A C41A C42A 119.7(2) . .
C40A C41A C47A 118.9(2) . .
C42A C41A C47A 121.1(2) . .
C40A C41A Cr1A 73.21(12) . .
C42A C41A Cr1A 72.91(12) . .
C47A C41A Cr1A 129.99(16) . .
C37A C42A C41A 119.35(19) . .
C37A C42A C48A 119.9(2) . .
C41A C42A C48A 120.7(2) . .
C37A C42A Cr1A 74.39(12) . .
C41A C42A Cr1A 70.45(12) . .
C48A C42A Cr1A 130.01(16) . .
C37A C43A H43A 109.5 . .
C37A C43A H43B 109.5 . .
H43A C43A H43B 109.5 . .
C37A C43A H43C 109.5 . .
H43A C43A H43C 109.5 . .
H43B C43A H43C 109.5 . .
C38A C44A H44A 109.5 . .
C38A C44A H44B 109.5 . .
H44A C44A H44B 109.5 . .
C38A C44A H44C 109.5 . .
H44A C44A H44C 109.5 . .
H44B C44A H44C 109.5 . .
C39A C45A H45A 109.5 . .
C39A C45A H45B 109.5 . .
H45A C45A H45B 109.5 . .
C39A C45A H45C 109.5 . .
H45A C45A H45C 109.5 . .
H45B C45A H45C 109.5 . .
C40A C46A H46A 109.5 . .
C40A C46A H46B 109.5 . .
H46A C46A H46B 109.5 . .
C40A C46A H46C 109.5 . .
H46A C46A H46C 109.5 . .
H46B C46A H46C 109.5 . .
C41A C47A H47A 109.5 . .
C41A C47A H47B 109.5 . .
H47A C47A H47B 109.5 . .
C41A C47A H47C 109.5 . .
H47A C47A H47C 109.5 . .
H47B C47A H47C 109.5 . .
C42A C48A H48A 109.5 . .
C42A C48A H48B 109.5 . .
H48A C48A H48B 109.5 . .
C42A C48A H48C 109.5 . .
H48A C48A H48C 109.5 . .
H48B C48A H48C 109.5 . .
C18B C17B C22B 117.6(2) . .
C18B C17B P1B 122.02(18) . .
C22B C17B P1B 120.32(19) . .
C17B C18B C19B 120.9(3) . .
C17B C18B H18B 119.5 . .
C19B C18B H18B 119.5 . .
C20B C19B C18B 119.9(3) . .
C20B C19B H19B 120.1 . .
C18B C19B H19B 120.1 . .
C21B C20B C19B 120.3(3) . .
C21B C20B H20B 119.8 . .
C19B C20B H20B 119.8 . .
C20B C21B C22B 120.4(3) . .
C20B C21B H21B 119.8 . .
C22B C21B H21B 119.8 . .
C21B C22B C17B 120.7(3) . .
C21B C22B H22B 119.6 . .
C17B C22B H22B 119.6 . .
C28B C23B C24B 118.6(2) . .
C28B C23B P1B 119.60(19) . .
C24B C23B P1B 121.53(18) . .
C23B C24B C25B 120.4(2) . .
C23B C24B H24B 119.8 . .
C25B C24B H24B 119.8 . .
C26B C25B C24B 120.4(3) . .
C26B C25B H25B 119.8 . .
C24B C25B H25B 119.8 . .
C27B C26B C25B 119.9(2) . .
C27B C26B H26B 120.0 . .
C25B C26B H26B 120.0 . .
C26B C27B C28B 120.3(3) . .
C26B C27B H27B 119.8 . .
C28B C27B H27B 119.8 . .
C23B C28B C27B 120.4(3) . .
C23B C28B H28B 119.8 . .
C27B C28B H28B 119.8 . .
C30B C29B C34B 119.5(2) . .
C30B C29B P1B 123.45(18) . .
C34B C29B P1B 117.02(18) . .
C29B C30B C31B 119.8(2) . .
C29B C30B H30B 120.1 . .
C31B C30B H30B 120.1 . .
C32B C31B C30B 120.3(2) . .
C32B C31B H31B 119.8 . .
C30B C31B H31B 119.8 . .
C31B C32B C33B 120.6(2) . .
C31B C32B H32B 119.7 . .
C33B C32B H32B 119.7 . .
C34B C33B C32B 119.6(3) . .
C34B C33B H33B 120.2 . .
C32B C33B H33B 120.2 . .
C33B C34B C29B 120.2(2) . .
C33B C34B H34B 119.9 . .
C29B C34B H34B 119.9 . .
O5B C35B Cr1B 176.9(2) . .
O6B C36B Cr1B 177.2(2) . .
C38B C37B C42B 119.5(2) . .
C38B C37B C43B 121.0(3) . .
C42B C37B C43B 119.2(3) . .
C38B C37B Cr1B 74.48(14) . .
C42B C37B Cr1B 72.61(15) . .
C43B C37B Cr1B 129.43(19) . .
C39B C38B C37B 120.3(2) . .
C39B C38B C44B 117.6(3) . .
C37B C38B C44B 121.7(3) . .
C39B C38B Cr1B 72.59(13) . .
C37B C38B Cr1B 69.64(14) . .
C44B C38B Cr1B 136.51(19) . .
C38B C39B C40B 119.6(2) . .
C38B C39B C45B 119.5(2) . .
C40B C39B C45B 120.7(2) . .
C38B C39B Cr1B 72.17(13) . .
C40B C39B Cr1B 68.59(12) . .
C45B C39B Cr1B 136.65(17) . .
C39B C40B C41B 120.0(2) . .
C39B C40B C46B 120.9(3) . .
C41B C40B C46B 118.9(3) . .
C39B C40B Cr1B 75.54(13) . .
C41B C40B Cr1B 72.67(13) . .
C46B C40B Cr1B 127.78(19) . .
C42B C41B C40B 119.9(2) . .
C42B C41B C47B 121.0(3) . .
C40B C41B C47B 119.1(3) . .
C42B C41B Cr1B 72.75(14) . .
C40B C41B Cr1B 70.44(13) . .
C47B C41B Cr1B 130.19(19) . .
C41B C42B C37B 120.3(2) . .
C41B C42B C48B 120.5(3) . .
C37B C42B C48B 119.2(3) . .
C41B C42B Cr1B 71.66(15) . .
C37B C42B Cr1B 70.96(14) . .
C48B C42B Cr1B 130.7(2) . .
C37B C43B H43D 109.5 . .
C37B C43B H43E 109.5 . .
H43D C43B H43E 109.5 . .
C37B C43B H43F 109.5 . .
H43D C43B H43F 109.5 . .
H43E C43B H43F 109.5 . .
C38B C44B H44D 109.5 . .
C38B C44B H44E 109.5 . .
H44D C44B H44E 109.5 . .
C38B C44B H44F 109.5 . .
H44D C44B H44F 109.5 . .
H44E C44B H44F 109.5 . .
C39B C45B H45D 109.5 . .
C39B C45B H45E 109.5 . .
H45D C45B H45E 109.5 . .
C39B C45B H45F 109.5 . .
H45D C45B H45F 109.5 . .
H45E C45B H45F 109.5 . .
C40B C46B H46D 109.5 . .
C40B C46B H46E 109.5 . .
H46D C46B H46E 109.5 . .
C40B C46B H46F 109.5 . .
H46D C46B H46F 109.5 . .
H46E C46B H46F 109.5 . .
C41B C47B H47D 109.5 . .
C41B C47B H47E 109.5 . .
H47D C47B H47E 109.5 . .
C41B C47B H47F 109.5 . .
H47D C47B H47F 109.5 . .
H47E C47B H47F 109.5 . .
C42B C48B H48D 109.5 . .
C42B C48B H48E 109.5 . .
H48D C48B H48E 109.5 . .
C42B C48B H48F 109.5 . .
H48D C48B H48F 109.5 . .
H48E C48B H48F 109.5 . .
C36A Cr1A C35A 87.60(10) . .
C36A Cr1A C41A 88.56(9) . .
C35A Cr1A C41A 149.24(9) . .
C36A Cr1A C38A 146.29(9) . .
C35A Cr1A C38A 88.89(9) . .
C41A Cr1A C38A 77.71(8) . .
C36A Cr1A C39A 109.64(9) . .
C35A Cr1A C39A 87.08(9) . .
C41A Cr1A C39A 65.64(8) . .
C38A Cr1A C39A 36.67(8) . .
C36A Cr1A C42A 118.22(9) . .
C35A Cr1A C42A 153.05(10) . .
C41A Cr1A C42A 36.64(8) . .
C38A Cr1A C42A 65.50(8) . .
C39A Cr1A C42A 77.36(8) . .
C36A Cr1A C40A 85.78(8) . .
C35A Cr1A C40A 112.68(9) . .
C41A Cr1A C40A 36.57(8) . .
C38A Cr1A C40A 64.86(8) . .
C39A Cr1A C40A 35.64(8) . .
C42A Cr1A C40A 65.25(8) . .
C36A Cr1A C37A 152.90(9) . .
C35A Cr1A C37A 117.40(10) . .
C41A Cr1A C37A 64.68(8) . .
C38A Cr1A C37A 35.85(9) . .
C39A Cr1A C37A 64.54(8) . .
C42A Cr1A C37A 35.80(9) . .
C40A Cr1A C37A 75.30(7) . .
C36A Cr1A P1A 91.28(7) . .
C35A Cr1A P1A 86.35(7) . .
C41A Cr1A P1A 124.25(6) . .
C38A Cr1A P1A 121.93(6) . .
C39A Cr1A P1A 157.76(6) . .
C42A Cr1A P1A 99.77(6) . .
C40A Cr1A P1A 160.55(6) . .
C37A Cr1A P1A 100.11(6) . .
C36B Cr1B C35B 86.03(10) . .
C36B Cr1B C40B 88.38(9) . .
C35B Cr1B C40B 145.96(10) . .
C36B Cr1B C37B 148.18(11) . .
C35B Cr1B C37B 89.98(11) . .
C40B Cr1B C37B 77.51(9) . .
C36B Cr1B C41B 86.47(10) . .
C35B Cr1B C41B 109.18(10) . .
C40B Cr1B C41B 36.89(9) . .
C37B Cr1B C41B 65.12(10) . .
C36B Cr1B C42B 111.76(11) . .
C35B Cr1B C42B 85.85(10) . .
C40B Cr1B C42B 65.25(10) . .
C37B Cr1B C42B 36.42(11) . .
C41B Cr1B C42B 35.59(10) . .
C36B Cr1B C38B 152.08(9) . .
C35B Cr1B C38B 119.93(11) . .
C40B Cr1B C38B 64.49(9) . .
C37B Cr1B C38B 35.88(10) . .
C41B Cr1B C38B 75.79(9) . .
C42B Cr1B C38B 64.20(10) . .
C36B Cr1B C39B 117.32(9) . .
C35B Cr1B C39B 154.16(10) . .
C40B Cr1B C39B 35.88(9) . .
C37B Cr1B C39B 64.42(9) . .
C41B Cr1B C39B 64.55(8) . .
C42B Cr1B C39B 75.56(9) . .
C38B Cr1B C39B 35.25(9) . .
C36B Cr1B P1B 85.60(7) . .
C35B Cr1B P1B 91.80(8) . .
C40B Cr1B P1B 121.22(7) . .
C37B Cr1B P1B 126.11(8) . .
C41B Cr1B P1B 156.96(8) . .
C42B Cr1B P1B 162.22(8) . .
C38B Cr1B P1B 102.37(7) . .
C39B Cr1B P1B 100.41(6) . .
C5A O2A C5C 7.3(5) . .
C5A O2A Al1A 152.1(3) . .
C5C O2A Al1A 145.2(3) . .
C9A O3A Al1A 151.56(15) . .
C23A P1A C29A 105.65(10) . .
C23A P1A C17A 103.98(10) . .
C29A P1A C17A 101.69(10) . .
C23A P1A Cr1A 111.97(7) . .
C29A P1A Cr1A 117.96(7) . .
C17A P1A Cr1A 114.14(7) . .
C29B P1B C17B 106.73(10) . .
C29B P1B C23B 102.40(11) . .
C17B P1B C23B 101.57(10) . .
C29B P1B Cr1B 112.14(7) . .
C17B P1B Cr1B 114.78(7) . .
C23B P1B Cr1B 117.79(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1A C1A 1.355(5) .
O1A Al1A 1.750(2) .
C1A C3A 1.527(7) .
C1A C2A 1.548(7) .
C1A C4A 1.560(7) .
C2A F1A 1.335(6) .
C2A F3A 1.343(7) .
C2A F2A 1.356(6) .
C3A F4A 1.312(7) .
C3A F5A 1.349(7) .
C3A F6A 1.380(7) .
C4A F8A 1.309(6) .
C4A F9A 1.337(6) .
C4A F7A 1.363(5) .
C5A O2A 1.331(9) .
C5A C8A 1.529(8) .
C5A C7A 1.534(8) .
C5A C6A 1.574(8) .
C6A F10A 1.294(7) .
C6A F12A 1.320(7) .
C6A F11A 1.342(8) .
C7A F15A 1.329(8) .
C7A F14A 1.331(8) .
C7A F13A 1.341(5) .
C8A F17A 1.312(8) .
C8A F18A 1.329(9) .
C8A F16A 1.351(8) .
O4A C13A 1.360(6) .
O4A Al1A 1.707(2) .
C13A C14A 1.533(7) .
C13A C15A 1.544(6) .
C13A C16A 1.561(6) .
C14A F30A 1.324(7) .
C14A F29A 1.335(5) .
C14A F28A 1.341(5) .
C15A F31A 1.333(7) .
C15A F33A 1.338(6) .
C15A F32A 1.341(7) .
C16A F36A 1.323(5) .
C16A F35A 1.324(6) .
C16A F34A 1.345(5) .
O1C C1C 1.367(10) .
O1C Al1A 1.664(5) .
C1C C2C 1.519(11) .
C1C C3C 1.530(11) .
C1C C4C 1.556(11) .
C2C F2C 1.321(11) .
C2C F1C 1.367(10) .
C2C F3C 1.369(11) .
C3C F5C 1.298(11) .
C3C F4C 1.323(10) .
C3C F6C 1.378(11) .
C4C F8C 1.295(11) .
C4C F7C 1.336(9) .
C4C F9C 1.366(11) .
C5C O2A 1.382(8) .
C5C C7C 1.542(8) .
C5C C8C 1.549(8) .
C5C C6C 1.553(8) .
C6C F11C 1.306(8) .
C6C F12C 1.323(8) .
C6C F10C 1.348(7) .
C7C F13C 1.321(6) .
C7C F14C 1.339(9) .
C7C F15C 1.347(8) .
C8C F17C 1.315(9) .
C8C F16C 1.318(7) .
C8C F18C 1.331(6) .
O4C C13C 1.353(10) .
O4C Al1A 1.768(5) .
C13C C15C 1.537(11) .
C13C C16C 1.540(11) .
C13C C14C 1.551(10) .
C14C F29C 1.322(9) .
C14C F30C 1.326(10) .
C14C F28C 1.331(9) .
C15C F33C 1.329(11) .
C15C F32C 1.336(11) .
C15C F31C 1.343(11) .
C16C F35C 1.320(10) .
C16C F36C 1.328(10) .
C16C F34C 1.358(9) .
O1B C1B 1.355(4) .
O1B Al1B 1.723(2) .
C1B C4B 1.533(5) .
C1B C2B 1.564(5) .
C1B C3B 1.568(5) .
C2B F2B 1.316(6) .
C2B F1B 1.328(6) .
C2B F3B 1.357(5) .
C3B F5B 1.320(5) .
C3B F6B 1.333(5) .
C3B F4B 1.341(4) .
C4B F7B 1.335(5) .
C4B F8B 1.345(5) .
C4B F9B 1.362(6) .
O2B C5B 1.358(4) .
O2B Al1B 1.726(3) .
C5B C6B 1.527(5) .
C5B C7B 1.555(6) .
C5B C8B 1.561(5) .
C6B F12B 1.327(6) .
C6B F10B 1.332(5) .
C6B F11B 1.332(5) .
C7B F15B 1.317(5) .
C7B F13B 1.328(5) .
C7B F14B 1.330(4) .
C8B F16B 1.325(4) .
C8B F17B 1.325(5) .
C8B F18B 1.328(5) .
O3B C9B 1.355(8) .
O3B Al1B 1.721(9) .
C9B C11B 1.533(7) .
C9B C12B 1.548(8) .
C9B C10B 1.562(7) .
C10B F20B 1.313(8) .
C10B F21B 1.324(7) .
C10B F19B 1.328(7) .
C11B F24B 1.326(7) .
C11B F22B 1.334(8) .
C11B F23B 1.355(8) .
C12B F26B 1.310(8) .
C12B F27B 1.330(6) .
C12B F25B 1.342(7) .
O4B C13B 1.345(7) .
O4B Al1B 1.735(7) .
C13B C16B 1.538(8) .
C13B C15B 1.545(8) .
C13B C14B 1.571(7) .
C14B F30B 1.322(9) .
C14B F28B 1.333(6) .
C14B F29B 1.359(9) .
C15B F33B 1.296(7) .
C15B F32B 1.325(8) .
C15B F31B 1.329(5) .
C16B F34B 1.329(6) .
C16B F35B 1.330(8) .
C16B F36B 1.345(8) .
O1D C1D 1.344(11) .
O1D Al1B 1.720(7) .
C1D C2D 1.530(12) .
C1D C3D 1.550(12) .
C1D C4D 1.573(12) .
C2D F2D 1.327(12) .
C2D F1D 1.328(12) .
C2D F3D 1.393(13) .
C3D F6D 1.332(11) .
C3D F4D 1.343(11) .
C3D F5D 1.359(12) .
C4D F9D 1.331(12) .
C4D F8D 1.352(12) .
C4D F7D 1.353(11) .
O2D C5D 1.367(11) .
O2D Al1B 1.668(8) .
C5D C7D 1.520(12) .
C5D C8D 1.522(12) .
C5D C6D 1.554(12) .
C6D F11D 1.318(12) .
C6D F10D 1.325(12) .
C6D F12D 1.331(12) .
C7D F13D 1.311(11) .
C7D F14D 1.336(12) .
C7D F15D 1.344(12) .
C8D F18D 1.317(12) .
C8D F16D 1.321(11) .
C8D F17D 1.336(12) .
O3D C9D 1.354(11) .
O3D Al1B 1.726(13) .
C9D C12D 1.540(9) .
C9D C11D 1.544(9) .
C9D C10D 1.559(8) .
C10D F20D 1.299(9) .
C10D F21D 1.323(8) .
C10D F19D 1.329(7) .
C11D F24D 1.327(7) .
C11D F22D 1.333(8) .
C11D F23D 1.335(9) .
C12D F25D 1.323(10) .
C12D F27D 1.327(8) .
C12D F26D 1.333(10) .
O4D C13D 1.336(9) .
O4D Al1B 1.703(9) .
C13D C14D 1.547(9) .
C13D C16D 1.549(8) .
C13D C15D 1.555(9) .
C14D F30D 1.312(9) .
C14D F28D 1.331(8) .
C14D F29D 1.361(10) .
C15D F33D 1.305(10) .
C15D F32D 1.321(9) .
C15D F31D 1.323(8) .
C16D F35D 1.322(10) .
C16D F36D 1.329(10) .
C16D F34D 1.339(7) .
Al1A O3A 1.7173(16) .
Al1A O2A 1.7180(16) .
C9A O3A 1.343(3) .
C9A C12A 1.546(3) .
C9A C10A 1.550(3) .
C9A C11A 1.557(3) .
C10A F19A 1.325(3) .
C10A F21A 1.332(3) .
C10A F20A 1.334(3) .
C11A F23A 1.324(3) .
C11A F24A 1.326(3) .
C11A F22A 1.334(3) .
C12A F25A 1.331(3) .
C12A F26A 1.333(3) .
C12A F27A 1.338(3) .
C17A C18A 1.385(3) .
C17A C22A 1.397(3) .
C17A P1A 1.833(2) .
C18A C19A 1.391(3) .
C18A H18A 0.9500 .
C19A C20A 1.361(4) .
C19A H19A 0.9500 .
C20A C21A 1.373(5) .
C20A H20A 0.9500 .
C21A C22A 1.391(4) .
C21A H21A 0.9500 .
C22A H22A 0.9500 .
C23A C24A 1.395(3) .
C23A C28A 1.399(3) .
C23A P1A 1.820(2) .
C24A C25A 1.394(3) .
C24A H24A 0.9500 .
C25A C26A 1.381(4) .
C25A H25A 0.9500 .
C26A C27A 1.388(4) .
C26A H26A 0.9500 .
C27A C28A 1.384(3) .
C27A H27A 0.9500 .
C28A H28A 0.9500 .
C29A C34A 1.386(3) .
C29A C30A 1.398(3) .
C29A P1A 1.822(2) .
C30A C31A 1.385(3) .
C30A H30A 0.9500 .
C31A C32A 1.374(4) .
C31A H31A 0.9500 .
C32A C33A 1.380(3) .
C32A H32A 0.9500 .
C33A C34A 1.395(3) .
C33A H33A 0.9500 .
C34A H34A 0.9500 .
C35A O5A 1.143(3) .
C35A Cr1A 1.869(2) .
C36A O6A 1.144(3) .
C36A Cr1A 1.859(2) .
C37A C38A 1.416(3) .
C37A C42A 1.417(3) .
C37A C43A 1.504(3) .
C37A Cr1A 2.334(2) .
C38A C39A 1.426(3) .
C38A C44A 1.516(3) .
C38A Cr1A 2.263(2) .
C39A C40A 1.393(3) .
C39A C45A 1.517(3) .
C39A Cr1A 2.270(2) .
C40A C41A 1.420(3) .
C40A C46A 1.519(3) .
C40A Cr1A 2.281(2) .
C41A C42A 1.420(3) .
C41A C47A 1.508(3) .
C41A Cr1A 2.242(2) .
C42A C48A 1.514(3) .
C42A Cr1A 2.274(2) .
C43A H43A 0.9800 .
C43A H43B 0.9800 .
C43A H43C 0.9800 .
C44A H44A 0.9800 .
C44A H44B 0.9800 .
C44A H44C 0.9800 .
C45A H45A 0.9800 .
C45A H45B 0.9800 .
C45A H45C 0.9800 .
C46A H46A 0.9800 .
C46A H46B 0.9800 .
C46A H46C 0.9800 .
C47A H47A 0.9800 .
C47A H47B 0.9800 .
C47A H47C 0.9800 .
C48A H48A 0.9800 .
C48A H48B 0.9800 .
C48A H48C 0.9800 .
C17B C18B 1.379(3) .
C17B C22B 1.388(4) .
C17B P1B 1.826(2) .
C18B C19B 1.385(4) .
C18B H18B 0.9500 .
C19B C20B 1.368(4) .
C19B H19B 0.9500 .
C20B C21B 1.344(5) .
C20B H20B 0.9500 .
C21B C22B 1.383(4) .
C21B H21B 0.9500 .
C22B H22B 0.9500 .
C23B C28B 1.388(3) .
C23B C24B 1.394(4) .
C23B P1B 1.836(2) .
C24B C25B 1.395(3) .
C24B H24B 0.9500 .
C25B C26B 1.375(4) .
C25B H25B 0.9500 .
C26B C27B 1.371(5) .
C26B H26B 0.9500 .
C27B C28B 1.402(4) .
C27B H27B 0.9500 .
C28B H28B 0.9500 .
C29B C30B 1.390(3) .
C29B C34B 1.404(3) .
C29B P1B 1.816(2) .
C30B C31B 1.393(3) .
C30B H30B 0.9500 .
C31B C32B 1.375(4) .
C31B H31B 0.9500 .
C32B C33B 1.388(4) .
C32B H32B 0.9500 .
C33B C34B 1.386(4) .
C33B H33B 0.9500 .
C34B H34B 0.9500 .
C35B O5B 1.136(3) .
C35B Cr1B 1.872(2) .
C36B O6B 1.149(3) .
C36B Cr1B 1.854(2) .
C37B C38B 1.414(4) .
C37B C42B 1.421(4) .
C37B C43B 1.511(4) .
C37B Cr1B 2.263(3) .
C38B C39B 1.410(4) .
C38B C44B 1.515(4) .
C38B Cr1B 2.326(2) .
C39B C40B 1.411(3) .
C39B C45B 1.504(4) .
C39B Cr1B 2.331(2) .
C40B C41B 1.428(4) .
C40B C46B 1.518(4) .
C40B Cr1B 2.241(2) .
C41B C42B 1.392(4) .
C41B C47B 1.519(4) .
C41B Cr1B 2.270(2) .
C42B C48B 1.516(4) .
C42B Cr1B 2.284(3) .
C43B H43D 0.9800 .
C43B H43E 0.9800 .
C43B H43F 0.9800 .
C44B H44D 0.9800 .
C44B H44E 0.9800 .
C44B H44F 0.9800 .
C45B H45D 0.9800 .
C45B H45E 0.9800 .
C45B H45F 0.9800 .
C46B H46D 0.9800 .
C46B H46E 0.9800 .
C46B H46F 0.9800 .
C47B H47D 0.9800 .
C47B H47E 0.9800 .
C47B H47F 0.9800 .
C48B H48D 0.9800 .
C48B H48E 0.9800 .
C48B H48F 0.9800 .
Cr1A P1A 2.3796(6) .
Cr1B P1B 2.3718(7) .
