#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/71/7117147.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_7117147
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         'C15 H18 Cr O3, C16 H12 Al F24 O4'
_chemical_formula_sum            'C31 H30 Al Cr F24 O7'
_chemical_formula_weight         1049.53
_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                 111.9130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.012(3)
_cell_length_b                   13.9336(15)
_cell_length_c                   25.099(3)
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.28
_cell_volume                     8115.2(16)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0768
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            65844
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_T_max  0.9262
_exptl_absorpt_correction_T_min  0.9139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2011)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4200
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.113
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2031
_refine_ls_number_reflns         17387
_refine_ls_number_restraints     3629
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0867
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0923P)²+28.8115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2292
_refine_ls_wR_factor_ref         0.2434
_reflns_number_gt                13027
_reflns_number_total             17387
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc01941a2.cif
_cod_data_source_block           1
_cod_original_cell_volume        8115.3(15)
_cod_original_sg_symbol_Hall     '-P 2yn  '
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               7117147
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
Al1B Al 0.37637(8) 0.23360(13) 0.39255(7) 0.0170(4) Uani 0.916(2) 1 d PDU A 5
O1B O 0.32272(14) 0.1611(2) 0.39864(13) 0.0208(7) Uani 0.916(2) 1 d PDU A 5
C1B C 0.3163(2) 0.0658(4) 0.4101(2) 0.0266(10) Uani 0.916(2) 1 d PDU A 5
C2B C 0.2642(2) 0.0263(4) 0.3598(2) 0.0359(13) Uani 0.916(2) 1 d PDU A 5
C3B C 0.3055(2) 0.0610(4) 0.4657(2) 0.0389(13) Uani 0.916(2) 1 d PDU A 5
C4B C 0.3692(3) 0.0041(4) 0.4160(3) 0.0370(14) Uani 0.916(2) 1 d PDU A 5
H4BA H 0.4022 0.0253 0.4496 0.055 Uiso 0.916(2) 1 calc PR A 5
H4BB H 0.3782 0.0111 0.3814 0.055 Uiso 0.916(2) 1 calc PR A 5
H4BC H 0.3608 -0.0634 0.4208 0.055 Uiso 0.916(2) 1 calc PR A 5
O2B O 0.38289(15) 0.2200(2) 0.32701(13) 0.0224(7) Uani 0.916(2) 1 d PDU A 5
C5B C 0.3649(2) 0.2597(3) 0.27344(19) 0.0229(9) Uani 0.916(2) 1 d PDU A 5
C6B C 0.3185(2) 0.1968(4) 0.2311(2) 0.0344(12) Uani 0.916(2) 1 d PDU A 5
C7B C 0.4183(2) 0.2636(4) 0.2569(2) 0.0333(12) Uani 0.916(2) 1 d PDU A 5
C8B C 0.3415(3) 0.3619(4) 0.2694(2) 0.0392(14) Uani 0.916(2) 1 d PDU A 5
H8BA H 0.3046 0.3608 0.2747 0.059 Uiso 0.916(2) 1 calc PR A 5
H8BB H 0.3358 0.3887 0.2316 0.059 Uiso 0.916(2) 1 calc PR A 5
H8BC H 0.3690 0.4017 0.2993 0.059 Uiso 0.916(2) 1 calc PR A 5
O3B O 0.44101(13) 0.1985(2) 0.44505(13) 0.0234(7) Uani 0.916(2) 1 d PDU A 5
C9B C 0.49770(19) 0.2253(3) 0.46549(18) 0.0221(9) Uani 0.916(2) 1 d PDU A 5
C10B C 0.5319(2) 0.1516(4) 0.44578(19) 0.0274(11) Uani 0.916(2) 1 d PDU A 5
C11B C 0.5179(2) 0.2246(4) 0.53123(19) 0.0281(11) Uani 0.916(2) 1 d PDU A 5
C12B C 0.5087(2) 0.3247(4) 0.4459(2) 0.0281(11) Uani 0.916(2) 1 d PDU A 5
H12D H 0.4851 0.3723 0.4559 0.042 Uiso 0.916(2) 1 calc PR A 5
H12E H 0.4984 0.3245 0.4043 0.042 Uiso 0.916(2) 1 calc PR A 5
H12F H 0.5495 0.3411 0.4651 0.042 Uiso 0.916(2) 1 calc PR A 5
O4B O 0.35945(15) 0.3520(2) 0.40007(14) 0.0245(7) Uani 0.916(2) 1 d PDU A 5
C13B C 0.3325(2) 0.4039(4) 0.4288(2) 0.0315(11) Uani 0.916(2) 1 d PDU A 5
C14B C 0.2769(2) 0.4434(4) 0.3858(3) 0.0465(14) Uani 0.916(2) 1 d PDU A 5
C15B C 0.3726(3) 0.4863(4) 0.4593(2) 0.0412(13) Uani 0.916(2) 1 d PDU A 5
C16B C 0.3198(3) 0.3453(5) 0.4748(3) 0.0459(15) Uani 0.916(2) 1 d PDU A 5
H16D H 0.2918 0.2947 0.4561 0.069 Uiso 0.916(2) 1 calc PR A 5
H16E H 0.3040 0.3877 0.4964 0.069 Uiso 0.916(2) 1 calc PR A 5
H16F H 0.3556 0.3161 0.5010 0.069 Uiso 0.916(2) 1 calc PR A 5
F1B F 0.25113(19) -0.0633(3) 0.36874(17) 0.0624(12) Uani 0.916(2) 1 d PDU A 5
F2B F 0.21728(16) 0.0797(4) 0.35084(19) 0.0627(12) Uani 0.916(2) 1 d PDU A 5
F3B F 0.27371(19) 0.0271(3) 0.31151(14) 0.0470(11) Uani 0.916(2) 1 d PDU A 5
F4B F 0.2976(2) -0.0291(3) 0.48039(17) 0.0567(12) Uani 0.916(2) 1 d PDU A 5
F5B F 0.3501(2) 0.0971(4) 0.50834(16) 0.0630(13) Uani 0.916(2) 1 d PDU A 5
F6B F 0.2588(2) 0.1105(3) 0.4630(2) 0.0591(13) Uani 0.916(2) 1 d PDU A 5
F7B F 0.2999(2) 0.2326(4) 0.17735(17) 0.0521(15) Uani 0.916(2) 1 d PDU A 5
F8B F 0.33538(18) 0.1070(3) 0.23022(16) 0.0441(10) Uani 0.916(2) 1 d PDU A 5
F9B F 0.27253(18) 0.1932(4) 0.2463(3) 0.0474(12) Uani 0.916(2) 1 d PDU A 5
F10B F 0.40730(16) 0.2994(4) 0.20489(14) 0.0578(11) Uani 0.916(2) 1 d PDU A 5
F11B F 0.45899(14) 0.3190(3) 0.29330(14) 0.0388(8) Uani 0.916(2) 1 d PDU A 5
F12B F 0.44176(17) 0.1779(3) 0.25857(19) 0.0500(10) Uani 0.916(2) 1 d PDU A 5
F13B F 0.58838(13) 0.1659(3) 0.46902(14) 0.0404(8) Uani 0.916(2) 1 d PDU A 5
F14B F 0.52232(15) 0.0614(2) 0.45784(14) 0.0384(8) Uani 0.916(2) 1 d PDU A 5
F15B F 0.51660(15) 0.1561(2) 0.38869(12) 0.0387(8) Uani 0.916(2) 1 d PDU A 5
F16B F 0.57308(16) 0.2492(4) 0.55794(19) 0.0423(12) Uani 0.916(2) 1 d PDU A 5
F17B F 0.48721(16) 0.2867(3) 0.54866(13) 0.0423(9) Uani 0.916(2) 1 d PDU A 5
F18B F 0.51152(15) 0.1393(3) 0.55206(12) 0.0405(8) Uani 0.916(2) 1 d PDU A 5
F19B F 0.24519(19) 0.4916(4) 0.4094(2) 0.0737(14) Uani 0.916(2) 1 d PDU A 5
F20B F 0.28545(19) 0.5036(3) 0.34767(19) 0.0638(12) Uani 0.916(2) 1 d PDU A 5
F21B F 0.24444(17) 0.3716(4) 0.35524(19) 0.0668(13) Uani 0.916(2) 1 d PDU A 5
F22B F 0.3475(2) 0.5498(3) 0.48253(18) 0.0634(12) Uani 0.916(2) 1 d PDU A 5
F23B F 0.41934(17) 0.4543(3) 0.50209(17) 0.0593(11) Uani 0.916(2) 1 d PDU A 5
F24B F 0.3928(2) 0.5350(3) 0.42475(19) 0.0613(11) Uani 0.916(2) 1 d PDU A 5
Al1D Al 0.3744(7) 0.2623(11) 0.3935(7) 0.016(4) Uani 0.084(2) 1 d PDU A 6
O1D O 0.3521(10) 0.1480(12) 0.4025(11) 0.025(3) Uani 0.084(2) 1 d PDU A 6
C1D C 0.3284(10) 0.0678(17) 0.4158(10) 0.032(3) Uani 0.084(2) 1 d PDU A 6
C2D C 0.2664(10) 0.0516(19) 0.3733(10) 0.039(4) Uani 0.084(2) 1 d PDU A 6
C3D C 0.3273(12) 0.072(2) 0.4763(9) 0.040(4) Uani 0.084(2) 1 d PDU A 6
C4D C 0.3643(16) -0.0217(18) 0.4129(19) 0.030(7) Uani 0.084(2) 1 d PDU A 6
H4DA H 0.3669 -0.0251 0.3749 0.045 Uiso 0.084(2) 1 calc PR A 6
H4DB H 0.3456 -0.0798 0.4195 0.045 Uiso 0.084(2) 1 calc PR A 6
H4DC H 0.4032 -0.0166 0.4424 0.045 Uiso 0.084(2) 1 calc PR A 6
F1D F 0.2378(13) -0.007(3) 0.3957(15) 0.059(6) Uani 0.084(2) 1 d PDU A 6
F2D F 0.2362(13) 0.132(2) 0.3598(16) 0.058(7) Uani 0.084(2) 1 d PDU A 6
F3D F 0.2652(16) 0.012(3) 0.3250(12) 0.048(7) Uani 0.084(2) 1 d PDU A 6
F4D F 0.322(2) -0.017(3) 0.4943(15) 0.054(7) Uani 0.084(2) 1 d PDU A 6
F5D F 0.3750(16) 0.109(4) 0.5140(12) 0.065(9) Uani 0.084(2) 1 d PDU A 6
F6D F 0.2828(17) 0.123(3) 0.4774(16) 0.057(7) Uani 0.084(2) 1 d PDU A 6
O2D O 0.3807(10) 0.2715(19) 0.3277(7) 0.023(4) Uani 0.084(2) 1 d PDU A 6
C5D C 0.3695(9) 0.2711(18) 0.2713(9) 0.029(3) Uani 0.084(2) 1 d PDU A 6
C6D C 0.3214(10) 0.201(2) 0.2390(12) 0.034(3) Uani 0.084(2) 1 d PDU A 6
C7D C 0.4236(9) 0.2428(17) 0.2595(9) 0.034(3) Uani 0.084(2) 1 d PDU A 6
C8D C 0.3504(16) 0.372(2) 0.2443(15) 0.035(7) Uani 0.084(2) 1 d PDU A 6
H8DA H 0.3159 0.3918 0.2509 0.053 Uiso 0.084(2) 1 calc PR A 6
H8DB H 0.3419 0.3685 0.2030 0.053 Uiso 0.084(2) 1 calc PR A 6
H8DC H 0.3815 0.4179 0.2621 0.053 Uiso 0.084(2) 1 calc PR A 6
F7D F 0.308(2) 0.209(3) 0.1824(11) 0.037(7) Uani 0.084(2) 1 d PDU A 6
F8D F 0.3381(18) 0.111(2) 0.2543(17) 0.047(7) Uani 0.084(2) 1 d PDU A 6
F9D F 0.2743(13) 0.219(4) 0.250(3) 0.046(8) Uani 0.084(2) 1 d PDU A 6
F10D F 0.4104(12) 0.200(2) 0.2093(10) 0.037(5) Uani 0.084(2) 1 d PDU A 6
F11D F 0.4540(12) 0.3202(19) 0.2589(15) 0.047(6) Uani 0.084(2) 1 d PDU A 6
F12D F 0.4579(11) 0.183(2) 0.2984(12) 0.042(6) Uani 0.084(2) 1 d PDU A 6
O3D O 0.4398(7) 0.2873(18) 0.4469(8) 0.026(4) Uani 0.084(2) 1 d PDU A 6
C9D C 0.4979(9) 0.2669(15) 0.4683(8) 0.027(3) Uani 0.084(2) 1 d PDU A 6
C10D C 0.5296(8) 0.3413(16) 0.4473(9) 0.032(5) Uani 0.084(2) 1 d PDU A 6
C11D C 0.5182(9) 0.2700(19) 0.5345(8) 0.033(4) Uani 0.084(2) 1 d PDU A 6
C12D C 0.5075(16) 0.1669(16) 0.4497(14) 0.028(5) Uani 0.084(2) 1 d PDU A 6
H12J H 0.4946 0.1647 0.4077 0.042 Uiso 0.084(2) 1 calc PR A 6
H12K H 0.4856 0.1203 0.4626 0.042 Uiso 0.084(2) 1 calc PR A 6
H12L H 0.5487 0.1511 0.4667 0.042 Uiso 0.084(2) 1 calc PR A 6
F13D F 0.5868(7) 0.330(2) 0.4693(13) 0.050(9) Uani 0.084(2) 1 d PDU A 6
F14D F 0.5198(12) 0.4313(14) 0.4598(12) 0.040(7) Uani 0.084(2) 1 d PDU A 6
F15D F 0.5146(11) 0.339(2) 0.3900(8) 0.034(6) Uani 0.084(2) 1 d PDU A 6
F16D F 0.5735(10) 0.248(4) 0.5602(14) 0.036(8) Uani 0.084(2) 1 d PDU A 6
F17D F 0.4885(15) 0.208(2) 0.5534(11) 0.042(6) Uani 0.084(2) 1 d PDU A 6
F18D F 0.5102(16) 0.356(2) 0.5528(11) 0.046(7) Uani 0.084(2) 1 d PDU A 6
O4D O 0.3241(9) 0.3437(15) 0.3975(10) 0.029(4) Uani 0.084(2) 1 d PDU A 6
C13D C 0.3181(9) 0.4371(16) 0.4094(8) 0.037(3) Uani 0.084(2) 1 d PDU A 6
C14D C 0.2681(10) 0.4798(16) 0.3585(9) 0.048(4) Uani 0.084(2) 1 d PDU A 6
C15D C 0.3054(10) 0.4442(16) 0.4639(8) 0.040(4) Uani 0.084(2) 1 d PDU A 6
C16D C 0.3731(11) 0.492(3) 0.4164(15) 0.047(7) Uani 0.084(2) 1 d PDU A 6
H16J H 0.4054 0.4653 0.4489 0.070 Uiso 0.084(2) 1 calc PR A 6
H16K H 0.3682 0.5598 0.4236 0.070 Uiso 0.084(2) 1 calc PR A 6
H16L H 0.3812 0.4858 0.3812 0.070 Uiso 0.084(2) 1 calc PR A 6
F19D F 0.2575(15) 0.5699(17) 0.3687(14) 0.062(7) Uani 0.084(2) 1 d PDU A 6
F20D F 0.2202(10) 0.429(3) 0.3467(13) 0.053(6) Uani 0.084(2) 1 d PDU A 6
F21D F 0.2811(13) 0.479(2) 0.3113(9) 0.041(6) Uani 0.084(2) 1 d PDU A 6
F22D F 0.3044(15) 0.5343(16) 0.4814(12) 0.047(7) Uani 0.084(2) 1 d PDU A 6
F23D F 0.3439(13) 0.398(2) 0.5086(9) 0.046(7) Uani 0.084(2) 1 d PDU A 6
F24D F 0.2542(12) 0.405(3) 0.4578(14) 0.062(7) Uani 0.084(2) 1 d PDU A 6
Al1A Al 0.89237(7) 0.73499(13) 0.37553(6) 0.0176(3) Uani 0.9246(18) 1 d PDU B 3
O1A O 0.82661(14) 0.7218(2) 0.38256(14) 0.0227(7) Uani 0.9246(18) 1 d PDU B 3
C1A C 0.77328(19) 0.7620(3) 0.36519(19) 0.0219(9) Uani 0.9246(18) 1 d PDU B 3
C2A C 0.7571(2) 0.7680(4) 0.4184(2) 0.0286(11) Uani 0.9246(18) 1 d PDU B 3
C3A C 0.7309(2) 0.6977(4) 0.31966(19) 0.0302(11) Uani 0.9246(18) 1 d PDU B 3
C4A C 0.7689(3) 0.8633(4) 0.3399(3) 0.0377(13) Uani 0.9246(18) 1 d PDU B 3
H4AA H 0.7765 0.8606 0.3044 0.057 Uiso 0.9246(18) 1 calc PR B 3
H4AB H 0.7973 0.9052 0.3676 0.057 Uiso 0.9246(18) 1 calc PR B 3
H4AC H 0.7301 0.8887 0.3316 0.057 Uiso 0.9246(18) 1 calc PR B 3
F1A F 0.70551(14) 0.8059(3) 0.40776(15) 0.0496(10) Uani 0.9246(18) 1 d PDU B 3
F2A F 0.75769(18) 0.6827(3) 0.44248(15) 0.0453(9) Uani 0.9246(18) 1 d PDU B 3
F3A F 0.79476(15) 0.8230(2) 0.45831(13) 0.0360(7) Uani 0.9246(18) 1 d PDU B 3
F4A F 0.67650(15) 0.7304(3) 0.30109(17) 0.0467(10) Uani 0.9246(18) 1 d PDU B 3
F5A F 0.74511(16) 0.6930(3) 0.27347(13) 0.0459(9) Uani 0.9246(18) 1 d PDU B 3
F6A F 0.73008(16) 0.6081(2) 0.33728(15) 0.0460(9) Uani 0.9246(18) 1 d PDU B 3
O2A O 0.89844(14) 0.6592(2) 0.32357(13) 0.0217(7) Uani 0.9246(18) 1 d PDU B 3
C5A C 0.9103(2) 0.5641(4) 0.31900(19) 0.0263(10) Uani 0.9246(18) 1 d PDU B 3
C6A C 0.9650(2) 0.5568(4) 0.3073(2) 0.0385(13) Uani 0.9246(18) 1 d PDU B 3
C7A C 0.8595(2) 0.5212(4) 0.2686(2) 0.0318(11) Uani 0.9246(18) 1 d PDU B 3
C8A C 0.9175(3) 0.5055(4) 0.3724(2) 0.0388(14) Uani 0.9246(18) 1 d PDU B 3
H8AA H 0.9513 0.5286 0.4046 0.058 Uiso 0.9246(18) 1 calc PR B 3
H8AB H 0.9229 0.4377 0.3652 0.058 Uiso 0.9246(18) 1 calc PR B 3
H8AC H 0.8831 0.5124 0.3818 0.058 Uiso 0.9246(18) 1 calc PR B 3
F7A F 0.98114(16) 0.4671(3) 0.3020(2) 0.0533(10) Uani 0.9246(18) 1 d PDU B 3
F8A F 0.96089(18) 0.6040(3) 0.25891(19) 0.0551(11) Uani 0.9246(18) 1 d PDU B 3
F9A F 1.00882(16) 0.5983(3) 0.3494(2) 0.0671(13) Uani 0.9246(18) 1 d PDU B 3
F10A F 0.86860(16) 0.4304(3) 0.25748(16) 0.0506(10) Uani 0.9246(18) 1 d PDU B 3
F11A F 0.81129(14) 0.5233(3) 0.27924(17) 0.0418(9) Uani 0.9246(18) 1 d PDU B 3
F12A F 0.84869(18) 0.5711(3) 0.22008(13) 0.0562(11) Uani 0.9246(18) 1 d PDU B 3
O3A O 0.89844(14) 0.8519(2) 0.35618(14) 0.0248(7) Uani 0.9246(18) 1 d PDU B 3
C9A C 0.9288(2) 0.9046(4) 0.3307(2) 0.0331(11) Uani 0.9246(18) 1 d PDU B 3
C10A C 0.9575(3) 0.9878(4) 0.3709(3) 0.0445(14) Uani 0.9246(18) 1 d PDU B 3
C11A C 0.8859(3) 0.9428(5) 0.2739(3) 0.0528(15) Uani 0.9246(18) 1 d PDU B 3
C12A C 0.9762(3) 0.8471(5) 0.3207(3) 0.0466(16) Uani 0.9246(18) 1 d PDU B 3
H12A H 1.0014 0.8179 0.3570 0.070 Uiso 0.9246(18) 1 calc PR B 3
H12B H 0.9990 0.8899 0.3064 0.070 Uiso 0.9246(18) 1 calc PR B 3
H12C H 0.9588 0.7965 0.2924 0.070 Uiso 0.9246(18) 1 calc PR B 3
F13A F 0.98241(19) 1.0513(3) 0.3473(2) 0.0622(11) Uani 0.9246(18) 1 d PDU B 3
F14A F 0.9216(2) 1.0359(3) 0.3882(2) 0.0709(13) Uani 0.9246(18) 1 d PDU B 3
F15A F 0.99962(19) 0.9562(3) 0.41913(18) 0.0642(12) Uani 0.9246(18) 1 d PDU B 3
F16A F 0.9124(2) 0.9910(4) 0.24427(19) 0.0809(15) Uani 0.9246(18) 1 d PDU B 3
F17A F 0.8582(2) 0.8703(4) 0.24125(17) 0.0792(15) Uani 0.9246(18) 1 d PDU B 3
F18A F 0.8464(2) 0.9996(4) 0.2805(2) 0.0812(16) Uani 0.9246(18) 1 d PDU B 3
O4A O 0.94553(14) 0.7030(2) 0.44026(13) 0.0246(7) Uani 0.9246(18) 1 d PDU B 3
C13A C 0.9662(2) 0.7299(3) 0.49690(18) 0.0242(10) Uani 0.9246(18) 1 d PDU B 3
C14A C 1.0321(2) 0.7274(4) 0.5176(2) 0.0297(11) Uani 0.9246(18) 1 d PDU B 3
C15A C 0.9457(2) 0.6554(4) 0.5300(2) 0.0282(11) Uani 0.9246(18) 1 d PDU B 3
C16A C 0.9465(2) 0.8285(4) 0.5076(2) 0.0298(11) Uani 0.9246(18) 1 d PDU B 3
H16A H 0.9585 0.8765 0.4858 0.045 Uiso 0.9246(18) 1 calc PR B 3
H16B H 0.9639 0.8435 0.5486 0.045 Uiso 0.9246(18) 1 calc PR B 3
H16C H 0.9044 0.8291 0.4952 0.045 Uiso 0.9246(18) 1 calc PR B 3
F19A F 1.05843(19) 0.7509(4) 0.57230(15) 0.0432(11) Uani 0.9246(18) 1 d PDU B 3
F20A F 1.05276(14) 0.6424(3) 0.51077(15) 0.0418(8) Uani 0.9246(18) 1 d PDU B 3
F21A F 1.04972(14) 0.7901(3) 0.48713(16) 0.0459(9) Uani 0.9246(18) 1 d PDU B 3
F22A F 0.96887(15) 0.6686(3) 0.58717(12) 0.0424(8) Uani 0.9246(18) 1 d PDU B 3
F23A F 0.88874(13) 0.6593(3) 0.51469(14) 0.0401(8) Uani 0.9246(18) 1 d PDU B 3
F24A F 0.95809(15) 0.5649(2) 0.52095(14) 0.0402(8) Uani 0.9246(18) 1 d PDU B 3
Al1C Al 0.8930(7) 0.7654(12) 0.3761(7) 0.017(4) Uani 0.0754(18) 1 d PDU B 4
O1C O 0.8267(7) 0.7740(19) 0.3818(10) 0.021(4) Uani 0.0754(18) 1 d PDU B 4
C1C C 0.7723(9) 0.7398(16) 0.3654(8) 0.026(3) Uani 0.0754(18) 1 d PDU B 4
C2C C 0.7560(9) 0.7403(17) 0.4188(9) 0.031(3) Uani 0.0754(18) 1 d PDU B 4
C3C C 0.7312(8) 0.8044(17) 0.3191(8) 0.029(3) Uani 0.0754(18) 1 d PDU B 4
C4C C 0.7692(17) 0.6376(16) 0.3429(14) 0.032(7) Uani 0.0754(18) 1 d PDU B 4
H4CA H 0.7798 0.6373 0.3091 0.048 Uiso 0.0754(18) 1 calc PR B 4
H4CB H 0.7298 0.6132 0.3324 0.048 Uiso 0.0754(18) 1 calc PR B 4
H4CC H 0.7959 0.5967 0.3728 0.048 Uiso 0.0754(18) 1 calc PR B 4
F1C F 0.7047(10) 0.704(2) 0.4082(12) 0.034(5) Uani 0.0754(18) 1 d PDU B 4
F2C F 0.7574(14) 0.8285(18) 0.4391(13) 0.034(5) Uani 0.0754(18) 1 d PDU B 4
F3C F 0.7936(12) 0.689(2) 0.4613(10) 0.039(6) Uani 0.0754(18) 1 d PDU B 4
F4C F 0.6771(8) 0.774(2) 0.3010(14) 0.035(7) Uani 0.0754(18) 1 d PDU B 4
F5C F 0.7458(13) 0.809(2) 0.2730(9) 0.041(7) Uani 0.0754(18) 1 d PDU B 4
F6C F 0.7317(13) 0.8943(15) 0.3374(13) 0.032(6) Uani 0.0754(18) 1 d PDU B 4
O2C O 0.9035(11) 0.6502(14) 0.3571(11) 0.026(3) Uani 0.0754(18) 1 d PDU B 4
C5C C 0.9138(10) 0.5661(16) 0.3364(10) 0.032(3) Uani 0.0754(18) 1 d PDU B 4
C6C C 0.9748(9) 0.559(2) 0.3368(12) 0.042(4) Uani 0.0754(18) 1 d PDU B 4
C7C C 0.8724(10) 0.5484(18) 0.2745(10) 0.036(4) Uani 0.0754(18) 1 d PDU B 4
C8C C 0.9063(18) 0.482(2) 0.3729(15) 0.037(9) Uani 0.0754(18) 1 d PDU B 4
H8CA H 0.9324 0.4903 0.4129 0.056 Uiso 0.0754(18) 1 calc PR B 4
H8CB H 0.9155 0.4213 0.3581 0.056 Uiso 0.0754(18) 1 calc PR B 4
H8CC H 0.8664 0.4798 0.3707 0.056 Uiso 0.0754(18) 1 calc PR B 4
F7C F 0.9918(15) 0.467(2) 0.342(2) 0.051(7) Uani 0.0754(18) 1 d PDU B 4
F8C F 0.9776(16) 0.593(3) 0.2881(16) 0.055(7) Uani 0.0754(18) 1 d PDU B 4
F9C F 1.0125(12) 0.607(3) 0.3803(17) 0.077(9) Uani 0.0754(18) 1 d PDU B 4
F10C F 0.8983(15) 0.500(3) 0.2446(12) 0.050(6) Uani 0.0754(18) 1 d PDU B 4
F11C F 0.8269(13) 0.497(3) 0.2728(16) 0.044(7) Uani 0.0754(18) 1 d PDU B 4
F12C F 0.8527(15) 0.630(2) 0.2461(13) 0.050(7) Uani 0.0754(18) 1 d PDU B 4
O3C O 0.8948(11) 0.8436(18) 0.3237(9) 0.034(4) Uani 0.0754(18) 1 d PDU B 4
C9C C 0.9374(12) 0.8786(17) 0.3087(10) 0.048(3) Uani 0.0754(18) 1 d PDU B 4
C10C C 0.9559(12) 0.9774(18) 0.3360(11) 0.049(4) Uani 0.0754(18) 1 d PDU B 4
C11C C 0.9164(14) 0.887(2) 0.2431(9) 0.066(4) Uani 0.0754(18) 1 d PDU B 4
C12C C 0.9897(14) 0.811(3) 0.3297(18) 0.049(9) Uani 0.0754(18) 1 d PDU B 4
H12G H 1.0033 0.8051 0.3716 0.073 Uiso 0.0754(18) 1 calc PR B 4
H12H H 1.0206 0.8379 0.3190 0.073 Uiso 0.0754(18) 1 calc PR B 4
H12I H 0.9787 0.7480 0.3120 0.073 Uiso 0.0754(18) 1 calc PR B 4
F13C F 0.9770(16) 1.032(2) 0.3049(16) 0.050(7) Uani 0.0754(18) 1 d PDU B 4
F14C F 0.9126(16) 1.025(2) 0.343(2) 0.065(7) Uani 0.0754(18) 1 d PDU B 4
F15C F 0.9976(18) 0.970(3) 0.3883(12) 0.068(7) Uani 0.0754(18) 1 d PDU B 4
F16C F 0.9573(18) 0.922(4) 0.2273(16) 0.089(9) Uani 0.0754(18) 1 d PDU B 4
F17C F 0.901(2) 0.801(3) 0.2186(14) 0.092(9) Uani 0.0754(18) 1 d PDU B 4
F18C F 0.8703(18) 0.943(4) 0.2225(14) 0.079(7) Uani 0.0754(18) 1 d PDU B 4
O4C O 0.9453(8) 0.7962(18) 0.4410(7) 0.025(4) Uani 0.0754(18) 1 d PDU B 4
C13C C 0.9667(9) 0.7757(16) 0.4990(9) 0.027(3) Uani 0.0754(18) 1 d PDU B 4
C14C C 1.0328(8) 0.778(2) 0.5192(9) 0.032(4) Uani 0.0754(18) 1 d PDU B 4
C15C C 0.9456(9) 0.8480(16) 0.5315(8) 0.030(5) Uani 0.0754(18) 1 d PDU B 4
C16C C 0.9480(16) 0.6746(16) 0.5083(17) 0.026(6) Uani 0.0754(18) 1 d PDU B 4
H16G H 0.9059 0.6723 0.4955 0.039 Uiso 0.0754(18) 1 calc PR B 4
H16H H 0.9651 0.6583 0.5492 0.039 Uiso 0.0754(18) 1 calc PR B 4
H16I H 0.9609 0.6285 0.4861 0.039 Uiso 0.0754(18) 1 calc PR B 4
F19C F 1.0586(15) 0.760(4) 0.5747(10) 0.035(8) Uani 0.0754(18) 1 d PDU B 4
F20C F 1.0517(11) 0.862(2) 0.5088(17) 0.041(7) Uani 0.0754(18) 1 d PDU B 4
F21C F 1.0517(11) 0.712(2) 0.4914(16) 0.038(6) Uani 0.0754(18) 1 d PDU B 4
F22C F 0.9681(13) 0.835(2) 0.5889(8) 0.041(8) Uani 0.0754(18) 1 d PDU B 4
F23C F 0.8880(9) 0.845(2) 0.5178(12) 0.031(6) Uani 0.0754(18) 1 d PDU B 4
F24C F 0.9570(13) 0.9394(15) 0.5231(13) 0.040(7) Uani 0.0754(18) 1 d PDU B 4
Cr1B Cr 0.0390(4) 0.2555(7) 0.2594(4) 0.0214(10) Uani 0.69(3) 1 d PDU C 1
C30B C 0.0843(7) 0.3424(11) 0.3168(6) 0.037(3) Uani 0.69(3) 1 d PDU C 1
O6B O 0.1109(5) 0.3972(12) 0.3496(5) 0.052(3) Uani 0.69(3) 1 d PDU C 1
C31B C 0.0749(12) 0.1576(11) 0.3116(8) 0.056(4) Uani 0.69(3) 1 d PDU C 1
O7B O 0.0976(6) 0.1010(13) 0.3451(7) 0.075(4) Uani 0.69(3) 1 d PDU C 1
Cr1D Cr 0.0419(10) 0.2413(15) 0.2540(8) 0.024(2) Uani 0.31(3) 1 d PDU C 2
C30D C 0.0891(16) 0.314(2) 0.3176(14) 0.040(5) Uani 0.31(3) 1 d PDU C 2
O6D O 0.1203(11) 0.356(2) 0.3553(9) 0.045(4) Uani 0.31(3) 1 d PDU C 2
C31D C 0.071(3) 0.133(2) 0.301(2) 0.061(6) Uani 0.31(3) 1 d PDU C 2
O7D O 0.0872(13) 0.062(2) 0.3233(14) 0.067(6) Uani 0.31(3) 1 d PDU C 2
C17B C 0.0404(2) 0.3567(3) 0.19083(18) 0.0253(9) Uani 1 1 d . . .
C18B C 0.0901(2) 0.2981(3) 0.20312(18) 0.0250(9) Uani 1 1 d . C .
C19B C 0.0844(2) 0.1981(4) 0.1993(2) 0.0299(10) Uani 1 1 d . . .
C20B C 0.0290(2) 0.1550(4) 0.1824(2) 0.0359(12) Uani 1 1 d . C .
C21B C -0.0205(2) 0.2125(4) 0.16686(19) 0.0295(10) Uani 1 1 d . . .
C22B C -0.0148(2) 0.3130(4) 0.17219(18) 0.0270(10) Uani 1 1 d . C .
C23B C 0.0464(3) 0.4640(4) 0.1949(3) 0.0488(15) Uani 1 1 d . C .
H23A H 0.0387 0.4908 0.1567 0.073 Uiso 1 1 calc R . .
H23B H 0.0857 0.4809 0.2205 0.073 Uiso 1 1 calc R . .
H23C H 0.0188 0.4904 0.2103 0.073 Uiso 1 1 calc R . .
C24B C 0.1490(2) 0.3421(4) 0.2190(3) 0.0416(13) Uani 1 1 d . . .
H24A H 0.1580 0.3497 0.1844 0.062 Uiso 1 1 calc R C .
H24B H 0.1778 0.3002 0.2463 0.062 Uiso 1 1 calc R . .
H24C H 0.1496 0.4050 0.2367 0.062 Uiso 1 1 calc R . .
C25B C 0.1367(3) 0.1371(5) 0.2108(4) 0.0573(18) Uani 1 1 d . C .
H25A H 0.1511 0.1456 0.1797 0.086 Uiso 1 1 calc R . .
H25B H 0.1267 0.0696 0.2128 0.086 Uiso 1 1 calc R . .
H25C H 0.1666 0.1562 0.2473 0.086 Uiso 1 1 calc R . .
C26B C 0.0224(3) 0.0464(5) 0.1773(4) 0.069(2) Uani 1 1 d . . .
H26A H 0.0330 0.0237 0.1457 0.104 Uiso 1 1 calc R C .
H26B H -0.0178 0.0290 0.1698 0.104 Uiso 1 1 calc R . .
H26C H 0.0476 0.0165 0.2133 0.104 Uiso 1 1 calc R . .
C27B C -0.0793(2) 0.1664(5) 0.1437(3) 0.0477(15) Uani 1 1 d . C .
H27A H -0.0782 0.1097 0.1211 0.072 Uiso 1 1 calc R . .
H27B H -0.1075 0.2124 0.1193 0.072 Uiso 1 1 calc R . .
H27C H -0.0903 0.1472 0.1758 0.072 Uiso 1 1 calc R . .
C28B C -0.0680(2) 0.3750(5) 0.1557(2) 0.0453(14) Uani 1 1 d . . .
H28A H -0.0793 0.3952 0.1156 0.068 Uiso 1 1 calc R C .
H28B H -0.0598 0.4317 0.1806 0.068 Uiso 1 1 calc R . .
H28C H -0.0994 0.3382 0.1602 0.068 Uiso 1 1 calc R . .
C29B C -0.0226(2) 0.2491(3) 0.28420(18) 0.0268(10) Uani 1 1 d . . .
C17A C 0.3079(2) 0.1443(4) 0.9639(2) 0.0322(11) Uani 1 1 d . . .
C18A C 0.2942(2) 0.1965(4) 0.9117(2) 0.0283(10) Uani 1 1 d . . .
C19A C 0.2996(2) 0.2973(3) 0.91319(18) 0.0248(9) Uani 1 1 d . . .
C20A C 0.3161(2) 0.3470(4) 0.9664(2) 0.0286(10) Uani 1 1 d . . .
C21A C 0.32996(19) 0.2944(4) 1.01799(18) 0.0271(10) Uani 1 1 d . . .
C22A C 0.3286(2) 0.1926(4) 1.0170(2) 0.0308(11) Uani 1 1 d . . .
C23A C 0.3036(3) 0.0361(4) 0.9627(3) 0.0599(18) Uani 1 1 d . . .
H23D H 0.3390 0.0086 0.9609 0.090 Uiso 1 1 calc R . .
H23E H 0.2705 0.0161 0.9288 0.090 Uiso 1 1 calc R . .
H23F H 0.2985 0.0136 0.9975 0.090 Uiso 1 1 calc R . .
C24A C 0.2765(3) 0.1458(5) 0.8543(2) 0.0485(15) Uani 1 1 d . . .
H24D H 0.3102 0.1380 0.8438 0.073 Uiso 1 1 calc R . .
H24E H 0.2472 0.1840 0.8249 0.073 Uiso 1 1 calc R . .
H24F H 0.2606 0.0825 0.8571 0.073 Uiso 1 1 calc R . .
C25A C 0.2884(3) 0.3510(5) 0.8585(2) 0.0473(15) Uani 1 1 d . . .
H25D H 0.3208 0.3416 0.8460 0.071 Uiso 1 1 calc R . .
H25E H 0.2842 0.4195 0.8648 0.071 Uiso 1 1 calc R . .
H25F H 0.2530 0.3270 0.8288 0.071 Uiso 1 1 calc R . .
C26A C 0.3220(4) 0.4553(4) 0.9676(3) 0.0581(18) Uani 1 1 d . . .
H26D H 0.3454 0.4744 0.9455 0.087 Uiso 1 1 calc R . .
H26E H 0.3407 0.4771 1.0074 0.087 Uiso 1 1 calc R . .
H26F H 0.2837 0.4846 0.9505 0.087 Uiso 1 1 calc R . .
C27A C 0.3481(3) 0.3474(5) 1.0747(2) 0.0502(16) Uani 1 1 d . . .
H27D H 0.3897 0.3591 1.0891 0.075 Uiso 1 1 calc R . .
H27E H 0.3386 0.3086 1.1025 0.075 Uiso 1 1 calc R . .
H27F H 0.3277 0.4089 1.0690 0.075 Uiso 1 1 calc R . .
C28A C 0.3495(3) 0.1378(5) 1.0724(3) 0.0516(16) Uani 1 1 d . . .
H28D H 0.3842 0.1686 1.0995 0.077 Uiso 1 1 calc R . .
H28E H 0.3586 0.0718 1.0653 0.077 Uiso 1 1 calc R . .
H28F H 0.3194 0.1372 1.0886 0.077 Uiso 1 1 calc R . .
C29A C 0.2149(2) 0.2497(3) 1.0224(2) 0.0271(10) Uani 1 1 d . . .
C30A C 0.1828(3) 0.1643(5) 0.9223(3) 0.0463(14) Uani 1 1 d . . .
C31A C 0.1866(3) 0.3483(5) 0.9180(2) 0.0461(15) Uani 1 1 d . . .
Cr1A Cr 0.24081(3) 0.25350(6) 0.96007(3) 0.02414(19) Uani 1 1 d . . .
O5B O -0.05958(16) 0.2468(3) 0.29916(16) 0.0388(9) Uani 1 1 d . C .
O5A O 0.20017(16) 0.2474(3) 1.05992(15) 0.0393(9) Uani 1 1 d . . .
O6A O 0.1487(2) 0.1091(5) 0.8988(2) 0.0798(18) Uani 1 1 d . . .
O7A O 0.1540(2) 0.4030(5) 0.8920(2) 0.0748(18) 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'
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'
Cr Cr 0.3209 0.6236 '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
O2B Al1B O4B 108.87(18) . .
O2B Al1B O1B 111.87(18) . .
O4B Al1B O1B 108.50(19) . .
O2B Al1B O3B 107.52(19) . .
O4B Al1B O3B 112.50(19) . .
O1B Al1B O3B 107.61(18) . .
C1B O1B Al1B 137.2(3) . .
O1B C1B C3B 108.0(4) . .
O1B C1B C4B 113.3(4) . .
C3B C1B C4B 109.2(4) . .
O1B C1B C2B 107.5(4) . .
C3B C1B C2B 110.6(4) . .
C4B C1B C2B 108.3(4) . .
F3B C2B F1B 107.7(5) . .
F3B C2B F2B 106.8(5) . .
F1B C2B F2B 107.2(5) . .
F3B C2B C1B 111.3(4) . .
F1B C2B C1B 112.5(4) . .
F2B C2B C1B 111.1(5) . .
F5B C3B F6B 107.6(5) . .
F5B C3B F4B 107.4(5) . .
F6B C3B F4B 106.3(5) . .
F5B C3B C1B 110.0(4) . .
F6B C3B C1B 112.5(4) . .
F4B C3B C1B 112.8(5) . .
C5B O2B Al1B 141.3(3) . .
O2B C5B C6B 109.8(4) . .
O2B C5B C8B 114.9(4) . .
C6B C5B C8B 108.5(4) . .
O2B C5B C7B 106.2(4) . .
C6B C5B C7B 110.0(4) . .
C8B C5B C7B 107.4(4) . .
F8B C6B F9B 106.4(5) . .
F8B C6B F7B 109.1(5) . .
F9B C6B F7B 106.7(4) . .
F8B C6B C5B 113.0(4) . .
F9B C6B C5B 109.4(4) . .
F7B C6B C5B 111.9(4) . .
F12B C7B F10B 107.3(5) . .
F12B C7B F11B 106.5(4) . .
F10B C7B F11B 106.3(4) . .
F12B C7B C5B 112.3(4) . .
F10B C7B C5B 113.4(4) . .
F11B C7B C5B 110.6(4) . .
C9B O3B Al1B 138.7(3) . .
O3B C9B C12B 114.4(4) . .
O3B C9B C10B 108.7(4) . .
C12B C9B C10B 108.4(4) . .
O3B C9B C11B 106.3(4) . .
C12B C9B C11B 109.0(4) . .
C10B C9B C11B 110.0(4) . .
F13B C10B F14B 107.0(4) . .
F13B C10B F15B 107.2(4) . .
F14B C10B F15B 106.4(4) . .
F13B C10B C9B 112.9(4) . .
F14B C10B C9B 112.9(4) . .
F15B C10B C9B 110.1(4) . .
F18B C11B F16B 106.6(4) . .
F18B C11B F17B 106.3(4) . .
F16B C11B F17B 106.4(4) . .
F18B C11B C9B 112.9(4) . .
F16B C11B C9B 113.8(4) . .
F17B C11B C9B 110.4(4) . .
C13B O4B Al1B 138.8(3) . .
O4B C13B C14B 108.7(4) . .
O4B C13B C15B 107.5(4) . .
C14B C13B C15B 110.0(4) . .
O4B C13B C16B 113.2(4) . .
C14B C13B C16B 109.7(5) . .
C15B C13B C16B 107.6(4) . .
F21B C14B F19B 107.2(5) . .
F21B C14B F20B 106.4(5) . .
F19B C14B F20B 106.3(5) . .
F21B C14B C13B 109.8(5) . .
F19B C14B C13B 114.0(5) . .
F20B C14B C13B 112.8(5) . .
F23B C15B F22B 106.4(4) . .
F23B C15B F24B 105.1(5) . .
F22B C15B F24B 107.4(5) . .
F23B C15B C13B 111.5(4) . .
F22B C15B C13B 112.9(5) . .
F24B C15B C13B 113.0(4) . .
O2D Al1D O3D 109.4(9) . .
O2D Al1D O4D 109.8(9) . .
O3D Al1D O4D 108.8(9) . .
O2D Al1D O1D 110.1(9) . .
O3D Al1D O1D 110.1(9) . .
O4D Al1D O1D 108.6(9) . .
C1D O1D Al1D 167.8(19) . .
O1D C1D C3D 112.5(13) . .
O1D C1D C2D 111.7(13) . .
C3D C1D C2D 107.9(11) . .
O1D C1D C4D 109.5(13) . .
C3D C1D C4D 107.5(13) . .
C2D C1D C4D 107.5(13) . .
F3D C2D F2D 107.8(14) . .
F3D C2D F1D 107.3(14) . .
F2D C2D F1D 106.1(14) . .
F3D C2D C1D 111.8(13) . .
F2D C2D C1D 112.6(13) . .
F1D C2D C1D 111.0(13) . .
F5D C3D F6D 108.2(14) . .
F5D C3D F4D 107.5(14) . .
F6D C3D F4D 107.1(14) . .
F5D C3D C1D 112.4(13) . .
F6D C3D C1D 111.4(13) . .
F4D C3D C1D 110.1(13) . .
C1D C4D H4DA 109.5 . .
C1D C4D H4DB 109.5 . .
H4DA C4D H4DB 109.5 . .
C1D C4D H4DC 109.5 . .
H4DA C4D H4DC 109.5 . .
H4DB C4D H4DC 109.5 . .
C5D O2D Al1D 163.3(16) . .
O2D C5D C6D 112.1(13) . .
O2D C5D C7D 110.7(12) . .
C6D C5D C7D 107.8(12) . .
O2D C5D C8D 111.6(13) . .
C6D C5D C8D 107.2(12) . .
C7D C5D C8D 107.2(13) . .
F8D C6D F9D 108.9(14) . .
F8D C6D F7D 108.3(14) . .
F9D C6D F7D 108.3(14) . .
F8D C6D C5D 110.5(13) . .
F9D C6D C5D 110.5(13) . .
F7D C6D C5D 110.3(13) . .
F10D C7D F11D 107.5(13) . .
F10D C7D F12D 106.2(13) . .
F11D C7D F12D 107.6(14) . .
F10D C7D C5D 112.0(13) . .
F11D C7D C5D 110.1(13) . .
F12D C7D C5D 113.1(12) . .
C5D C8D H8DA 109.5 . .
C5D C8D H8DB 109.5 . .
H8DA C8D H8DB 109.5 . .
C5D C8D H8DC 109.5 . .
H8DA C8D H8DC 109.5 . .
H8DB C8D H8DC 109.5 . .
C9D O3D Al1D 145.0(16) . .
O3D C9D C10D 109.6(12) . .
O3D C9D C12D 109.6(13) . .
C10D C9D C12D 110.9(12) . .
O3D C9D C11D 106.8(11) . .
C10D C9D C11D 110.4(11) . .
C12D C9D C11D 109.3(12) . .
F13D C10D F14D 105.8(13) . .
F13D C10D F15D 105.6(13) . .
F14D C10D F15D 105.5(13) . .
F13D C10D C9D 113.4(13) . .
F14D C10D C9D 113.2(12) . .
F15D C10D C9D 112.7(12) . .
F16D C11D F18D 107.7(14) . .
F16D C11D F17D 107.3(13) . .
F18D C11D F17D 106.6(13) . .
F16D C11D C9D 112.5(13) . .
F18D C11D C9D 111.4(12) . .
F17D C11D C9D 111.1(12) . .
C9D C12D H12J 109.5 . .
C9D C12D H12K 109.5 . .
H12J C12D H12K 109.5 . .
C9D C12D H12L 109.5 . .
H12J C12D H12L 109.5 . .
H12K C12D H12L 109.5 . .
C13D O4D Al1D 141.9(17) . .
O4D C13D C15D 109.7(12) . .
O4D C13D C16D 109.6(13) . .
C15D C13D C16D 110.3(13) . .
O4D C13D C14D 108.2(12) . .
C15D C13D C14D 110.2(11) . .
C16D C13D C14D 108.7(13) . .
F20D C14D F19D 108.5(14) . .
F20D C14D F21D 107.2(13) . .
F19D C14D F21D 107.9(13) . .
F20D C14D C13D 111.6(13) . .
F19D C14D C13D 111.5(13) . .
F21D C14D C13D 110.0(13) . .
F22D C15D F23D 106.0(13) . .
F22D C15D F24D 106.5(13) . .
F23D C15D F24D 104.7(13) . .
F22D C15D C13D 113.3(13) . .
F23D C15D C13D 113.3(13) . .
F24D C15D C13D 112.4(12) . .
C13D C16D H16J 109.5 . .
C13D C16D H16K 109.5 . .
H16J C16D H16K 109.5 . .
C13D C16D H16L 109.5 . .
H16J C16D H16L 109.5 . .
H16K C16D H16L 109.5 . .
O3A Al1A O2A 108.89(17) . .
O3A Al1A O1A 108.46(18) . .
O2A Al1A O1A 111.52(18) . .
O3A Al1A O4A 112.98(19) . .
O2A Al1A O4A 107.35(17) . .
O1A Al1A O4A 107.68(17) . .
C1A O1A Al1A 141.3(3) . .
O1A C1A C3A 108.8(4) . .
O1A C1A C4A 115.0(4) . .
C3A C1A C4A 107.9(4) . .
O1A C1A C2A 106.8(4) . .
C3A C1A C2A 110.4(4) . .
C4A C1A C2A 107.9(4) . .
F1A C2A F2A 106.9(4) . .
F1A C2A F3A 106.6(4) . .
F2A C2A F3A 106.7(4) . .
F1A C2A C1A 113.5(4) . .
F2A C2A C1A 112.6(4) . .
F3A C2A C1A 110.1(4) . .
F6A C3A F5A 106.6(4) . .
F6A C3A F4A 107.1(4) . .
F5A C3A F4A 106.2(4) . .
F6A C3A C1A 113.3(4) . .
F5A C3A C1A 110.1(4) . .
F4A C3A C1A 113.0(4) . .
C5A O2A Al1A 137.4(3) . .
O2A C5A C6A 108.7(4) . .
O2A C5A C8A 113.8(4) . .
C6A C5A C8A 108.5(4) . .
O2A C5A C7A 107.8(4) . .
C6A C5A C7A 110.2(4) . .
C8A C5A C7A 107.8(4) . .
F7A C6A F9A 107.2(5) . .
F7A C6A F8A 107.0(4) . .
F9A C6A F8A 105.4(5) . .
F7A C6A C5A 114.3(5) . .
F9A C6A C5A 110.7(4) . .
F8A C6A C5A 111.8(4) . .
F11A C7A F10A 107.5(4) . .
F11A C7A F12A 106.4(4) . .
F10A C7A F12A 107.1(4) . .
F11A C7A C5A 111.0(4) . .
F10A C7A C5A 112.8(4) . .
F12A C7A C5A 111.7(4) . .
C9A O3A Al1A 139.3(3) . .
O3A C9A C11A 107.6(4) . .
O3A C9A C12A 113.3(4) . .
C11A C9A C12A 110.5(5) . .
O3A C9A C10A 107.6(4) . .
C11A C9A C10A 110.2(5) . .
C12A C9A C10A 107.7(5) . .
F14A C10A F13A 107.2(5) . .
F14A C10A F15A 105.8(5) . .
F13A C10A F15A 106.0(5) . .
F14A C10A C9A 113.1(5) . .
F13A C10A C9A 112.9(5) . .
F15A C10A C9A 111.3(5) . .
F18A C11A F17A 107.0(6) . .
F18A C11A F16A 108.3(5) . .
F17A C11A F16A 106.8(5) . .
F18A C11A C9A 113.1(5) . .
F17A C11A C9A 109.6(5) . .
F16A C11A C9A 111.7(5) . .
C13A O4A Al1A 139.8(3) . .
O4A C13A C16A 114.1(4) . .
O4A C13A C14A 106.6(4) . .
C16A C13A C14A 109.9(4) . .
O4A C13A C15A 107.7(4) . .
C16A C13A C15A 108.8(4) . .
C14A C13A C15A 109.6(4) . .
F19A C14A F20A 106.6(4) . .
F19A C14A F21A 106.8(5) . .
F20A C14A F21A 106.3(4) . .
F19A C14A C13A 113.7(4) . .
F20A C14A C13A 113.5(4) . .
F21A C14A C13A 109.5(4) . .
F23A C15A F24A 106.4(4) . .
F23A C15A F22A 107.0(4) . .
F24A C15A F22A 106.0(4) . .
F23A C15A C13A 110.7(4) . .
F24A C15A C13A 113.6(4) . .
F22A C15A C13A 112.7(4) . .
O4C Al1C O1C 108.7(9) . .
O4C Al1C O3C 109.8(9) . .
O1C Al1C O3C 108.7(9) . .
O4C Al1C O2C 110.7(9) . .
O1C Al1C O2C 109.8(9) . .
O3C Al1C O2C 109.1(9) . .
C1C O1C Al1C 147.2(17) . .
O1C C1C C4C 110.5(13) . .
O1C C1C C3C 109.8(12) . .
C4C C1C C3C 110.0(12) . .
O1C C1C C2C 107.3(12) . .
C4C C1C C2C 109.5(12) . .
C3C C1C C2C 109.8(11) . .
F1C C2C F2C 108.8(14) . .
F1C C2C F3C 107.3(13) . .
F2C C2C F3C 106.3(13) . .
F1C C2C C1C 112.2(13) . .
F2C C2C C1C 111.1(12) . .
F3C C2C C1C 110.8(13) . .
F4C C3C F6C 107.0(13) . .
F4C C3C F5C 106.9(13) . .
F6C C3C F5C 106.8(13) . .
F4C C3C C1C 112.6(13) . .
F6C C3C C1C 112.0(12) . .
F5C C3C C1C 111.2(13) . .
C1C C4C H4CA 109.5 . .
C1C C4C H4CB 109.5 . .
H4CA C4C H4CB 109.5 . .
C1C C4C H4CC 109.5 . .
H4CA C4C H4CC 109.5 . .
H4CB C4C H4CC 109.5 . .
C5C O2C Al1C 172(2) . .
O2C C5C C6C 113.1(13) . .
O2C C5C C7C 112.2(13) . .
C6C C5C C7C 107.0(11) . .
O2C C5C C8C 110.5(13) . .
C6C C5C C8C 106.7(13) . .
C7C C5C C8C 107.0(13) . .
F9C C6C F8C 108.0(14) . .
F9C C6C F7C 107.8(14) . .
F8C C6C F7C 107.6(14) . .
F9C C6C C5C 111.9(13) . .
F8C C6C C5C 111.2(13) . .
F7C C6C C5C 110.2(13) . .
F11C C7C F12C 107.3(14) . .
F11C C7C F10C 107.5(13) . .
F12C C7C F10C 106.6(14) . .
F11C C7C C5C 111.5(13) . .
F12C C7C C5C 112.4(13) . .
F10C C7C C5C 111.3(13) . .
C5C C8C H8CA 109.5 . .
C5C C8C H8CB 109.5 . .
H8CA C8C H8CB 109.5 . .
C5C C8C H8CC 109.5 . .
H8CA C8C H8CC 109.5 . .
H8CB C8C H8CC 109.5 . .
C9C O3C Al1C 133.8(18) . .
O3C C9C C10C 109.8(13) . .
O3C C9C C11C 109.7(13) . .
C10C C9C C11C 109.8(12) . .
O3C C9C C12C 110.1(14) . .
C10C C9C C12C 108.6(13) . .
C11C C9C C12C 108.8(13) . .
F13C C10C F14C 107.9(14) . .
F13C C10C F15C 106.6(14) . .
F14C C10C F15C 106.7(14) . .
F13C C10C C9C 111.6(13) . .
F14C C10C C9C 112.4(13) . .
F15C C10C C9C 111.3(13) . .
F16C C11C F18C 108.8(14) . .
F16C C11C F17C 108.1(14) . .
F18C C11C F17C 107.0(14) . .
F16C C11C C9C 110.9(13) . .
F18C C11C C9C 111.3(13) . .
F17C C11C C9C 110.6(13) . .
C9C C12C H12G 109.5 . .
C9C C12C H12H 109.5 . .
H12G C12C H12H 109.5 . .
C9C C12C H12I 109.5 . .
H12G C12C H12I 109.5 . .
H12H C12C H12I 109.5 . .
C13C O4C Al1C 143.6(17) . .
O4C C13C C15C 110.9(12) . .
O4C C13C C16C 109.3(13) . .
C15C C13C C16C 110.1(12) . .
O4C C13C C14C 106.8(11) . .
C15C C13C C14C 111.1(11) . .
C16C C13C C14C 108.5(12) . .
F19C C14C F20C 107.7(14) . .
F19C C14C F21C 107.1(13) . .
F20C C14C F21C 106.2(13) . .
F19C C14C C13C 112.7(14) . .
F20C C14C C13C 111.6(12) . .
F21C C14C C13C 111.2(12) . .
F24C C15C F22C 105.4(13) . .
F24C C15C F23C 105.0(13) . .
F22C C15C F23C 104.2(13) . .
F24C C15C C13C 114.3(12) . .
F22C C15C C13C 113.6(13) . .
F23C C15C C13C 113.3(13) . .
C13C C16C H16G 109.5 . .
C13C C16C H16H 109.5 . .
H16G C16C H16H 109.5 . .
C13C C16C H16I 109.5 . .
H16G C16C H16I 109.5 . .
H16H C16C H16I 109.5 . .
C29B Cr1B C31B 88.4(11) . .
C29B Cr1B C30B 96.4(7) . .
C31B Cr1B C30B 86.5(5) . .
C29B Cr1B C17B 122.6(5) . .
C31B Cr1B C17B 149.0(11) . .
C30B Cr1B C17B 90.3(6) . .
C29B Cr1B C22B 94.2(4) . .
C31B Cr1B C22B 153.9(6) . .
C30B Cr1B C22B 118.9(6) . .
C17B Cr1B C22B 36.9(2) . .
C29B Cr1B C18B 158.6(5) . .
C31B Cr1B C18B 112.6(11) . .
C30B Cr1B C18B 89.4(7) . .
C17B Cr1B C18B 36.5(2) . .
C22B Cr1B C18B 65.1(3) . .
C29B Cr1B C21B 91.2(4) . .
C31B Cr1B C21B 118.2(6) . .
C30B Cr1B C21B 154.4(7) . .
C17B Cr1B C21B 65.2(3) . .
C22B Cr1B C21B 35.9(2) . .
C18B Cr1B C21B 75.5(3) . .
C29B Cr1B C20B 113.7(5) . .
C31B Cr1B C20B 91.0(7) . .
C30B Cr1B C20B 149.7(8) . .
C17B Cr1B C20B 76.6(4) . .
C22B Cr1B C20B 64.2(3) . .
C18B Cr1B C20B 63.8(3) . .
C21B Cr1B C20B 35.1(2) . .
C29B Cr1B C19B 149.0(5) . .
C31B Cr1B C19B 88.9(10) . .
C30B Cr1B C19B 114.2(8) . .
C17B Cr1B C19B 64.5(3) . .
C22B Cr1B C19B 75.7(4) . .
C18B Cr1B C19B 35.0(2) . .
C21B Cr1B C19B 63.3(3) . .
C20B Cr1B C19B 35.5(2) . .
O6B C30B Cr1B 177.3(12) . .
O7B C31B Cr1B 177.0(15) . .
C31D Cr1D C30D 86.0(9) . .
C31D Cr1D C29B 89(3) . .
C30D Cr1D C29B 89.4(17) . .
C31D Cr1D C20B 88.6(18) . .
C30D Cr1D C20B 152(2) . .
C29B Cr1D C20B 117.7(11) . .
C31D Cr1D C19B 90(3) . .
C30D Cr1D C19B 113.2(19) . .
C29B Cr1D C19B 157.3(11) . .
C20B Cr1D C19B 39.6(5) . .
C31D Cr1D C21B 116.0(15) . .
C30D Cr1D C21B 158.0(15) . .
C29B Cr1D C21B 90.8(9) . .
C20B Cr1D C21B 38.1(4) . .
C19B Cr1D C21B 69.1(6) . .
C31D Cr1D C18B 119(3) . .
C30D Cr1D C18B 89.5(18) . .
C29B Cr1D C18B 151.9(11) . .
C20B Cr1D C18B 69.5(8) . .
C19B Cr1D C18B 37.7(5) . .
C21B Cr1D C18B 80.1(7) . .
C31D Cr1D C22B 152.9(15) . .
C30D Cr1D C22B 121.1(14) . .
C29B Cr1D C22B 90.0(9) . .
C20B Cr1D C22B 68.1(6) . .
C19B Cr1D C22B 80.3(8) . .
C21B Cr1D C22B 37.0(4) . .
C18B Cr1D C22B 66.8(7) . .
C31D Cr1D C17B 156(3) . .
C30D Cr1D C17B 93.0(15) . .
C29B Cr1D C17B 114.8(10) . .
C20B Cr1D C17B 81.3(8) . .
C19B Cr1D C17B 68.0(7) . .
C21B Cr1D C17B 67.1(6) . .
C18B Cr1D C17B 37.2(4) . .
C22B Cr1D C17B 36.8(4) . .
O6D C30D Cr1D 176(4) . .
O7D C31D Cr1D 172(4) . .
C22B C17B C18B 119.3(4) . .
C22B C17B C23B 120.7(5) . .
C18B C17B C23B 119.9(5) . .
C22B C17B Cr1B 72.0(3) . .
C18B C17B Cr1B 74.6(4) . .
C23B C17B Cr1B 127.2(4) . .
C22B C17B Cr1D 71.6(6) . .
C18B C17B Cr1D 69.7(7) . .
C23B C17B Cr1D 133.5(6) . .
Cr1B C17B Cr1D 6.8(7) . .
C19B C18B C17B 119.8(4) . .
C19B C18B C24B 119.2(4) . .
C17B C18B C24B 120.9(5) . .
C19B C18B Cr1D 67.6(6) . .
C17B C18B Cr1D 73.0(6) . .
C24B C18B Cr1D 133.3(6) . .
C19B C18B Cr1B 73.8(4) . .
C17B C18B Cr1B 68.9(3) . .
C24B C18B Cr1B 130.8(4) . .
Cr1D C18B Cr1B 6.2(7) . .
C18B C19B C20B 120.2(4) . .
C18B C19B C25B 119.5(5) . .
C20B C19B C25B 120.2(5) . .
C18B C19B Cr1D 74.6(7) . .
C20B C19B Cr1D 69.0(6) . .
C25B C19B Cr1D 130.7(7) . .
C18B C19B Cr1B 71.2(4) . .
C20B C19B Cr1B 71.5(4) . .
C25B C19B Cr1B 132.0(5) . .
Cr1D C19B Cr1B 3.5(8) . .
C21B C20B C19B 120.2(5) . .
C21B C20B C26B 119.2(5) . .
C19B C20B C26B 120.5(5) . .
C21B C20B Cr1D 75.3(7) . .
C19B C20B Cr1D 71.4(8) . .
C26B C20B Cr1D 128.5(8) . .
C21B C20B Cr1B 72.4(4) . .
C19B C20B Cr1B 73.0(4) . .
C26B C20B Cr1B 130.0(5) . .
Cr1D C20B Cr1B 3.0(8) . .
C20B C21B C22B 119.6(4) . .
C20B C21B C27B 119.8(5) . .
C22B C21B C27B 120.6(5) . .
C20B C21B Cr1D 66.6(7) . .
C22B C21B Cr1D 73.4(6) . .
C27B C21B Cr1D 133.5(8) . .
C20B C21B Cr1B 72.5(4) . .
C22B C21B Cr1B 69.1(3) . .
C27B C21B Cr1B 131.6(4) . .
Cr1D C21B Cr1B 5.9(8) . .
C21B C22B C17B 120.6(4) . .
C21B C22B C28B 119.7(5) . .
C17B C22B C28B 119.7(5) . .
C21B C22B Cr1B 75.0(4) . .
C17B C22B Cr1B 71.1(4) . .
C28B C22B Cr1B 128.2(4) . .
C21B C22B Cr1D 69.6(6) . .
C17B C22B Cr1D 71.7(7) . .
C28B C22B Cr1D 134.1(7) . .
Cr1B C22B Cr1D 6.8(7) . .
C17B C23B H23A 109.5 . .
C17B C23B H23B 109.5 . .
H23A C23B H23B 109.5 . .
C17B C23B H23C 109.5 . .
H23A C23B H23C 109.5 . .
H23B C23B H23C 109.5 . .
C18B C24B H24A 109.5 . .
C18B C24B H24B 109.5 . .
H24A C24B H24B 109.5 . .
C18B C24B H24C 109.5 . .
H24A C24B H24C 109.5 . .
H24B C24B H24C 109.5 . .
C19B C25B H25A 109.5 . .
C19B C25B H25B 109.5 . .
H25A C25B H25B 109.5 . .
C19B C25B H25C 109.5 . .
H25A C25B H25C 109.5 . .
H25B C25B H25C 109.5 . .
C20B C26B H26A 109.5 . .
C20B C26B H26B 109.5 . .
H26A C26B H26B 109.5 . .
C20B C26B H26C 109.5 . .
H26A C26B H26C 109.5 . .
H26B C26B H26C 109.5 . .
C21B C27B H27A 109.5 . .
C21B C27B H27B 109.5 . .
H27A C27B H27B 109.5 . .
C21B C27B H27C 109.5 . .
H27A C27B H27C 109.5 . .
H27B C27B H27C 109.5 . .
C22B C28B H28A 109.5 . .
C22B C28B H28B 109.5 . .
H28A C28B H28B 109.5 . .
C22B C28B H28C 109.5 . .
H28A C28B H28C 109.5 . .
H28B C28B H28C 109.5 . .
O5B C29B Cr1B 178.8(5) . .
O5B C29B Cr1D 174.8(7) . .
Cr1B C29B Cr1D 6.3(7) . .
C22A C17A C18A 120.3(5) . .
C22A C17A C23A 119.7(5) . .
C18A C17A C23A 120.0(5) . .
C22A C17A Cr1A 73.8(3) . .
C18A C17A Cr1A 72.2(3) . .
C23A C17A Cr1A 129.1(4) . .
C19A C18A C17A 119.7(4) . .
C19A C18A C24A 118.8(5) . .
C17A C18A C24A 121.4(5) . .
C19A C18A Cr1A 72.9(3) . .
C17A C18A Cr1A 70.9(3) . .
C24A C18A Cr1A 130.9(4) . .
C18A C19A C20A 120.1(4) . .
C18A C19A C25A 119.4(4) . .
C20A C19A C25A 120.5(5) . .
C18A C19A Cr1A 70.9(3) . .
C20A C19A Cr1A 70.3(3) . .
C25A C19A Cr1A 132.2(4) . .
C21A C20A C19A 119.6(4) . .
C21A C20A C26A 120.7(5) . .
C19A C20A C26A 119.7(5) . .
C21A C20A Cr1A 71.1(3) . .
C19A C20A Cr1A 73.1(3) . .
C26A C20A Cr1A 130.7(4) . .
C20A C21A C22A 120.4(4) . .
C20A C21A C27A 119.5(5) . .
C22A C21A C27A 120.1(5) . .
C20A C21A Cr1A 72.1(3) . .
C22A C21A Cr1A 73.8(3) . .
C27A C21A Cr1A 127.7(4) . .
C17A C22A C21A 119.6(4) . .
C17A C22A C28A 120.8(5) . .
C21A C22A C28A 119.7(5) . .
C17A C22A Cr1A 70.0(3) . .
C21A C22A Cr1A 69.6(3) . .
C28A C22A Cr1A 133.5(4) . .
C17A C23A H23D 109.5 . .
C17A C23A H23E 109.5 . .
H23D C23A H23E 109.5 . .
C17A C23A H23F 109.5 . .
H23D C23A H23F 109.5 . .
H23E C23A H23F 109.5 . .
C18A C24A H24D 109.5 . .
C18A C24A H24E 109.5 . .
H24D C24A H24E 109.5 . .
C18A C24A H24F 109.5 . .
H24D C24A H24F 109.5 . .
H24E C24A H24F 109.5 . .
C19A C25A H25D 109.5 . .
C19A C25A H25E 109.5 . .
H25D C25A H25E 109.5 . .
C19A C25A H25F 109.5 . .
H25D C25A H25F 109.5 . .
H25E C25A H25F 109.5 . .
C20A C26A H26D 109.5 . .
C20A C26A H26E 109.5 . .
H26D C26A H26E 109.5 . .
C20A C26A H26F 109.5 . .
H26D C26A H26F 109.5 . .
H26E C26A H26F 109.5 . .
C21A C27A H27D 109.5 . .
C21A C27A H27E 109.5 . .
H27D C27A H27E 109.5 . .
C21A C27A H27F 109.5 . .
H27D C27A H27F 109.5 . .
H27E C27A H27F 109.5 . .
C22A C28A H28D 109.5 . .
C22A C28A H28E 109.5 . .
H28D C28A H28E 109.5 . .
C22A C28A H28F 109.5 . .
H28D C28A H28F 109.5 . .
H28E C28A H28F 109.5 . .
O5A C29A Cr1A 179.1(4) . .
O6A C30A Cr1A 178.0(6) . .
O7A C31A Cr1A 178.4(7) . .
C30A Cr1A C31A 85.6(3) . .
C30A Cr1A C29A 87.7(2) . .
C31A Cr1A C29A 94.9(2) . .
C30A Cr1A C21A 153.3(3) . .
C31A Cr1A C21A 121.0(3) . .
C29A Cr1A C21A 92.04(18) . .
C30A Cr1A C17A 89.9(2) . .
C31A Cr1A C17A 149.4(2) . .
C29A Cr1A C17A 115.1(2) . .
C21A Cr1A C17A 66.13(19) . .
C30A Cr1A C20A 152.8(2) . .
C31A Cr1A C20A 92.4(2) . .
C29A Cr1A C20A 119.43(19) . .
C21A Cr1A C20A 36.78(18) . .
C17A Cr1A C20A 78.22(19) . .
C30A Cr1A C18A 89.8(2) . .
C31A Cr1A C18A 112.7(2) . .
C29A Cr1A C18A 152.01(19) . .
C21A Cr1A C18A 78.05(17) . .
C17A Cr1A C18A 36.94(18) . .
C20A Cr1A C18A 66.02(18) . .
C30A Cr1A C19A 116.2(2) . .
C31A Cr1A C19A 89.5(2) . .
C29A Cr1A C19A 155.93(19) . .
C21A Cr1A C19A 65.71(16) . .
C17A Cr1A C19A 65.62(18) . .
C20A Cr1A C19A 36.59(17) . .
C18A Cr1A C19A 36.16(18) . .
C30A Cr1A C22A 116.8(3) . .
C31A Cr1A C22A 157.1(3) . .
C29A Cr1A C22A 91.06(18) . .
C21A Cr1A C22A 36.5(2) . .
C17A Cr1A C22A 36.18(19) . .
C20A Cr1A C22A 65.60(18) . .
C18A Cr1A C22A 65.38(17) . .
C19A Cr1A C22A 76.59(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1B O2B 1.723(3) .
Al1B O4B 1.731(4) .
Al1B O1B 1.731(4) .
Al1B O3B 1.732(3) .
O1B C1B 1.381(6) .
C1B C3B 1.518(6) .
C1B C4B 1.538(7) .
C1B C2B 1.539(7) .
C2B F3B 1.319(6) .
C2B F1B 1.331(6) .
C2B F2B 1.336(7) .
C3B F5B 1.322(6) .
C3B F6B 1.336(7) .
C3B F4B 1.344(6) .
C4B H4BA 0.9800 .
C4B H4BB 0.9800 .
C4B H4BC 0.9800 .
O2B C5B 1.366(5) .
C5B C6B 1.525(7) .
C5B C8B 1.528(7) .
C5B C7B 1.541(7) .
C6B F8B 1.323(6) .
C6B F9B 1.342(6) .
C6B F7B 1.347(6) .
C7B F12B 1.324(6) .
C7B F10B 1.327(6) .
C7B F11B 1.332(6) .
C8B H8BA 0.9800 .
C8B H8BB 0.9800 .
C8B H8BC 0.9800 .
O3B C9B 1.367(6) .
C9B C12B 1.528(6) .
C9B C10B 1.532(7) .
C9B C11B 1.535(6) .
C10B F13B 1.327(6) .
C10B F14B 1.335(6) .
C10B F15B 1.340(5) .
C11B F18B 1.331(6) .
C11B F16B 1.334(6) .
C11B F17B 1.335(6) .
C12B H12D 0.9800 .
C12B H12E 0.9800 .
C12B H12F 0.9800 .
O4B C13B 1.364(6) .
C13B C14B 1.509(7) .
C13B C15B 1.529(7) .
C13B C16B 1.541(7) .
C14B F21B 1.336(7) .
C14B F19B 1.337(6) .
C14B F20B 1.347(7) .
C15B F23B 1.335(7) .
C15B F22B 1.338(6) .
C15B F24B 1.340(7) .
C16B H16D 0.9800 .
C16B H16E 0.9800 .
C16B H16F 0.9800 .
Al1D O2D 1.719(13) .
Al1D O3D 1.721(13) .
Al1D O4D 1.726(13) .
Al1D O1D 1.730(13) .
O1D C1D 1.365(17) .
C1D C3D 1.529(15) .
C1D C2D 1.534(15) .
C1D C4D 1.555(17) .
C2D F3D 1.323(14) .
C2D F2D 1.329(14) .
C2D F1D 1.338(14) .
C3D F5D 1.321(14) .
C3D F6D 1.331(14) .
C3D F4D 1.342(14) .
C4D H4DA 0.9800 .
C4D H4DB 0.9800 .
C4D H4DC 0.9800 .
O2D C5D 1.337(16) .
C5D C6D 1.532(16) .
C5D C7D 1.540(15) .
C5D C8D 1.550(17) .
C6D F8D 1.330(14) .
C6D F9D 1.331(14) .
C6D F7D 1.336(14) .
C7D F10D 1.321(14) .
C7D F11D 1.323(14) .
C7D F12D 1.328(14) .
C8D H8DA 0.9800 .
C8D H8DB 0.9800 .
C8D H8DC 0.9800 .
O3D C9D 1.377(17) .
C9D C10D 1.515(15) .
C9D C12D 1.517(16) .
C9D C11D 1.546(15) .
C10D F13D 1.336(14) .
C10D F14D 1.338(14) .
C10D F15D 1.345(13) .
C11D F16D 1.323(13) .
C11D F18D 1.329(14) .
C11D F17D 1.336(14) .
C12D H12J 0.9800 .
C12D H12K 0.9800 .
C12D H12L 0.9800 .
O4D C13D 1.357(17) .
C13D C15D 1.517(15) .
C13D C16D 1.526(17) .
C13D C14D 1.535(15) .
C14D F20D 1.326(14) .
C14D F19D 1.327(14) .
C14D F21D 1.341(14) .
C15D F22D 1.334(13) .
C15D F23D 1.343(14) .
C15D F24D 1.346(14) .
C16D H16J 0.9800 .
C16D H16K 0.9800 .
C16D H16L 0.9800 .
Al1A O3A 1.723(4) .
Al1A O2A 1.728(3) .
Al1A O1A 1.728(3) .
Al1A O4A 1.730(3) .
O1A C1A 1.360(5) .
C1A C3A 1.525(6) .
C1A C4A 1.534(7) .
C1A C2A 1.536(6) .
C2A F1A 1.326(6) .
C2A F2A 1.331(6) .
C2A F3A 1.331(6) .
C3A F6A 1.327(6) .
C3A F5A 1.335(5) .
C3A F4A 1.343(6) .
C4A H4AA 0.9800 .
C4A H4AB 0.9800 .
C4A H4AC 0.9800 .
O2A C5A 1.372(6) .
C5A C6A 1.508(7) .
C5A C8A 1.521(7) .
C5A C7A 1.540(6) .
C6A F7A 1.335(6) .
C6A F9A 1.336(6) .
C6A F8A 1.350(7) .
C7A F11A 1.328(6) .
C7A F10A 1.334(6) .
C7A F12A 1.340(6) .
C8A H8AA 0.9800 .
C8A H8AB 0.9800 .
C8A H8AC 0.9800 .
O3A C9A 1.374(6) .
C9A C11A 1.525(8) .
C9A C12A 1.527(7) .
C9A C10A 1.529(8) .
C10A F14A 1.317(7) .
C10A F13A 1.341(6) .
C10A F15A 1.347(7) .
C11A F18A 1.321(7) .
C11A F17A 1.323(7) .
C11A F16A 1.347(7) .
C12A H12A 0.9800 .
C12A H12B 0.9800 .
C12A H12C 0.9800 .
O4A C13A 1.371(5) .
C13A C16A 1.516(6) .
C13A C14A 1.533(6) .
C13A C15A 1.533(7) .
C14A F19A 1.324(6) .
C14A F20A 1.329(6) .
C14A F21A 1.339(6) .
C15A F23A 1.330(6) .
C15A F24A 1.338(6) .
C15A F22A 1.344(5) .
C16A H16A 0.9800 .
C16A H16B 0.9800 .
C16A H16C 0.9800 .
Al1C O4C 1.720(13) .
Al1C O1C 1.720(13) .
Al1C O3C 1.722(13) .
Al1C O2C 1.723(12) .
O1C C1C 1.352(17) .
C1C C4C 1.522(16) .
C1C C3C 1.527(15) .
C1C C2C 1.541(15) .
C2C F1C 1.310(13) .
C2C F2C 1.326(14) .
C2C F3C 1.337(14) .
C3C F4C 1.326(13) .
C3C F6C 1.333(14) .
C3C F5C 1.337(13) .
C4C H4CA 0.9800 .
C4C H4CB 0.9800 .
C4C H4CC 0.9800 .
O2C C5C 1.347(17) .
C5C C6C 1.526(16) .
C5C C7C 1.530(16) .
C5C C8C 1.544(17) .
C6C F9C 1.328(14) .
C6C F8C 1.336(14) .
C6C F7C 1.342(14) .
C7C F11C 1.330(14) .
C7C F12C 1.336(14) .
C7C F10C 1.341(14) .
C8C H8CA 0.9800 .
C8C H8CB 0.9800 .
C8C H8CC 0.9800 .
O3C C9C 1.348(18) .
C9C C10C 1.531(16) .
C9C C11C 1.533(16) .
C9C C12C 1.534(17) .
C10C F13C 1.332(14) .
C10C F14C 1.333(14) .
C10C F15C 1.340(14) .
C11C F16C 1.322(14) .
C11C F18C 1.329(14) .
C11C F17C 1.333(14) .
C12C H12G 0.9800 .
C12C H12H 0.9800 .
C12C H12I 0.9800 .
O4C C13C 1.380(17) .
C13C C15C 1.509(15) .
C13C C16C 1.530(16) .
C13C C14C 1.539(15) .
C14C F19C 1.321(13) .
C14C F20C 1.328(14) .
C14C F21C 1.337(14) .
C15C F24C 1.338(14) .
C15C F22C 1.349(14) .
C15C F23C 1.353(14) .
C16C H16G 0.9800 .
C16C H16H 0.9800 .
C16C H16I 0.9800 .
Cr1B C29B 1.867(13) .
Cr1B C31B 1.872(8) .
Cr1B C30B 1.899(9) .
Cr1B C17B 2.234(11) .
Cr1B C22B 2.246(10) .
Cr1B C18B 2.309(12) .
Cr1B C21B 2.321(10) .
Cr1B C20B 2.323(11) .
Cr1B C19B 2.343(12) .
C30B O6B 1.138(9) .
C31B O7B 1.139(10) .
Cr1D C31D 1.883(13) .
Cr1D C30D 1.889(13) .
Cr1D C29B 2.02(3) .
Cr1D C20B 2.08(2) .
Cr1D C19B 2.12(3) .
Cr1D C21B 2.198(19) .
Cr1D C18B 2.21(3) .
Cr1D C22B 2.25(2) .
Cr1D C17B 2.25(2) .
C30D O6D 1.137(14) .
C31D O7D 1.133(14) .
C17B C22B 1.419(7) .
C17B C18B 1.423(7) .
C17B C23B 1.502(7) .
C18B C19B 1.401(7) .
C18B C24B 1.505(7) .
C19B C20B 1.423(7) .
C19B C25B 1.494(7) .
C20B C21B 1.401(7) .
C20B C26B 1.523(8) .
C21B C22B 1.410(8) .
C21B C27B 1.507(7) .
C22B C28B 1.508(7) .
C23B H23A 0.9800 .
C23B H23B 0.9800 .
C23B H23C 0.9800 .
C24B H24A 0.9800 .
C24B H24B 0.9800 .
C24B H24C 0.9800 .
C25B H25A 0.9800 .
C25B H25B 0.9800 .
C25B H25C 0.9800 .
C26B H26A 0.9800 .
C26B H26B 0.9800 .
C26B H26C 0.9800 .
C27B H27A 0.9800 .
C27B H27B 0.9800 .
C27B H27C 0.9800 .
C28B H28A 0.9800 .
C28B H28B 0.9800 .
C28B H28C 0.9800 .
C29B O5B 1.122(6) .
C17A C22A 1.407(7) .
C17A C18A 1.425(7) .
C17A C23A 1.511(8) .
C17A Cr1A 2.240(5) .
C18A C19A 1.409(7) .
C18A C24A 1.515(7) .
C18A Cr1A 2.258(5) .
C19A C20A 1.422(6) .
C19A C25A 1.496(7) .
C19A Cr1A 2.283(4) .
C20A C21A 1.414(7) .
C20A C26A 1.516(8) .
C20A Cr1A 2.247(5) .
C21A C22A 1.418(8) .
C21A C27A 1.514(7) .
C21A Cr1A 2.234(4) .
C22A C28A 1.499(7) .
C22A Cr1A 2.289(5) .
C23A H23D 0.9800 .
C23A H23E 0.9800 .
C23A H23F 0.9800 .
C24A H24D 0.9800 .
C24A H24E 0.9800 .
C24A H24F 0.9800 .
C25A H25D 0.9800 .
C25A H25E 0.9800 .
C25A H25F 0.9800 .
C26A H26D 0.9800 .
C26A H26E 0.9800 .
C26A H26F 0.9800 .
C27A H27D 0.9800 .
C27A H27E 0.9800 .
C27A H27F 0.9800 .
C28A H28D 0.9800 .
C28A H28E 0.9800 .
C28A H28F 0.9800 .
C29A O5A 1.132(6) .
C29A Cr1A 1.905(5) .
C30A O6A 1.137(8) .
C30A Cr1A 1.877(6) .
C31A O7A 1.129(7) .
C31A Cr1A 1.905(6) .
