#------------------------------------------------------------------------------
#$Date: 2019-11-25 14:26:43 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241087 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/06/4130699.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_4130699
loop_
_publ_author_name
'Li, Tao'
'Tan, Gengwen'
'Shao, Dong'
'Li, Jing'
'Zhang, Zaichao'
'Song, You'
'Sui, Yunxia'
'Chen, Sheng'
'Fang, Yong'
'Wang, Xinping'
_publ_section_title
;
 Magnetic Bistability in a Discrete Organic Radical.
;
_journal_issue                   32
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10092
_journal_page_last               10095
_journal_paper_doi               10.1021/jacs.6b05863
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety
'C38 H40 N2 O4, 2(C16 H12 Al F24 O4), C H2 Cl2'
_chemical_formula_sum            'C72 H68 Al2 Cl4 F48 N2 O12'
_chemical_formula_weight         2261.04
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.5728(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.2354(5)
_cell_length_b                   22.4215(11)
_cell_length_c                   20.0452(10)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.23
_cell_volume                     4595.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32597
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  0.9095
_exptl_absorpt_correction_T_min  0.8938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1208
_refine_ls_number_reflns         8119
_refine_ls_number_restraints     3380
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0993P)²+4.7204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1740
_refine_ls_wR_factor_ref         0.1956
_reflns_number_gt                5657
_reflns_number_total             8119
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja6b05863_si_003.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4130699
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.50896(10) 0.27470(4) 0.37253(5) 0.0279(3) Uani 1 1 d . . .
C17 C 0.9701(3) 0.52013(13) 0.93718(15) 0.0265(7) Uani 1 1 d . . .
C18 C 0.8696(3) 0.49423(14) 0.97302(16) 0.0274(7) Uani 1 1 d . . .
C19 C 0.9011(3) 0.47327(14) 1.03737(16) 0.0283(7) Uani 1 1 d . . .
C20 C 0.9627(4) 0.72030(15) 0.81968(17) 0.0323(8) Uani 1 1 d . . .
C21 C 0.9350(4) 0.70430(15) 0.88427(17) 0.0324(8) Uani 1 1 d . . .
H21 H 0.9196 0.7341 0.9167 0.039 Uiso 1 1 calc R . .
C22 C 0.9298(3) 0.64474(14) 0.90116(16) 0.0301(8) Uani 1 1 d . . .
H22 H 0.9117 0.6336 0.9455 0.036 Uiso 1 1 calc R . .
C23 C 0.9509(3) 0.60099(14) 0.85392(16) 0.0281(7) Uani 1 1 d . . .
C24 C 0.9845(4) 0.61778(15) 0.78916(17) 0.0337(8) Uani 1 1 d . . .
H24 H 1.0030 0.5881 0.7571 0.040 Uiso 1 1 calc R . .
C25 C 0.9904(4) 0.67651(15) 0.77265(17) 0.0344(8) Uani 1 1 d . . .
H25 H 1.0134 0.6878 0.7290 0.041 Uiso 1 1 calc R . .
C26 C 0.9263(5) 0.82398(17) 0.8407(2) 0.0535(12) Uani 1 1 d . . .
H26A H 0.8408 0.8141 0.8579 0.080 Uiso 1 1 calc R . .
H26B H 0.9200 0.8616 0.8159 0.080 Uiso 1 1 calc R . .
H26C H 0.9908 0.8281 0.8781 0.080 Uiso 1 1 calc R . .
C27 C 0.7852(4) 0.41876(16) 0.72984(17) 0.0410(9) Uani 1 1 d . . .
C28 C 0.7417(4) 0.47791(16) 0.72834(18) 0.0409(9) Uani 1 1 d . . .
H28 H 0.6771 0.4904 0.6958 0.049 Uiso 1 1 calc R . .
C29 C 0.7935(4) 0.51767(15) 0.77447(17) 0.0353(8) Uani 1 1 d . . .
H29 H 0.7645 0.5579 0.7736 0.042 Uiso 1 1 calc R . .
C30 C 0.8881(4) 0.49978(14) 0.82259(16) 0.0295(8) Uani 1 1 d . . .
C31 C 0.9295(4) 0.44004(15) 0.82456(17) 0.0345(8) Uani 1 1 d . . .
H31 H 0.9924 0.4271 0.8578 0.041 Uiso 1 1 calc R . .
C32 C 0.8785(4) 0.40071(15) 0.77837(18) 0.0409(10) Uani 1 1 d . . .
H32 H 0.9071 0.3604 0.7794 0.049 Uiso 1 1 calc R . .
C33 C 0.6460(6) 0.3920(2) 0.6360(2) 0.0708(15) Uani 1 1 d . . .
H33A H 0.5672 0.4065 0.6567 0.106 Uiso 1 1 calc R . .
H33B H 0.6242 0.3568 0.6086 0.106 Uiso 1 1 calc R . .
H33C H 0.6807 0.4233 0.6077 0.106 Uiso 1 1 calc R . .
C34 C 0.7305(4) 0.49228(18) 0.94541(19) 0.0396(9) Uani 1 1 d . . .
H34A H 0.7117 0.4527 0.9267 0.059 Uiso 1 1 calc R . .
H34B H 0.7182 0.5224 0.9103 0.059 Uiso 1 1 calc R . .
H34C H 0.6711 0.5005 0.9813 0.059 Uiso 1 1 calc R . .
C35 C 0.7956(4) 0.44780(18) 1.07946(19) 0.0416(9) Uani 1 1 d . . .
H35A H 0.7162 0.4720 1.0736 0.062 Uiso 1 1 calc R . .
H35B H 0.8257 0.4482 1.1266 0.062 Uiso 1 1 calc R . .
H35C H 0.7766 0.4067 1.0655 0.062 Uiso 1 1 calc R . .
N1 N 0.9374(3) 0.54063(11) 0.87024(13) 0.0280(6) Uani 1 1 d . . .
O5 O 0.9665(3) 0.77700(10) 0.79688(13) 0.0421(7) Uani 1 1 d . . .
O6 O 0.7421(4) 0.37633(12) 0.68673(14) 0.0575(8) Uani 1 1 d . . .
C36 C 0.1858(8) 0.5103(4) 0.6154(5) 0.098(2) Uani 0.541(4) 1 d PDU A 1
H36A H 0.2122 0.5525 0.6211 0.117 Uiso 0.541(4) 1 calc PR A 1
H36B H 0.1987 0.4992 0.5683 0.117 Uiso 0.541(4) 1 calc PR A 1
Cl1 Cl 0.2867(5) 0.46616(19) 0.6671(3) 0.1187(15) Uani 0.541(4) 1 d PDU A 1
Cl2 Cl 0.0242(5) 0.5038(2) 0.6307(3) 0.1189(15) Uani 0.541(4) 1 d PDU A 1
C36A C 0.102(3) 0.5026(14) 0.6032(11) 0.108(4) Uani 0.252(5) 1 d PDU B 2
H36C H 0.1731 0.4855 0.5772 0.129 Uiso 0.252(5) 1 calc PR B 2
H36D H 0.0981 0.5460 0.5938 0.129 Uiso 0.252(5) 1 calc PR B 2
Cl1A Cl 0.1388(12) 0.4917(4) 0.6877(6) 0.115(3) Uani 0.252(5) 1 d PDU B 2
Cl2A Cl -0.0470(9) 0.4695(4) 0.5776(5) 0.112(3) Uani 0.252(5) 1 d PDU B 2
C36B C 0.1858(8) 0.5103(4) 0.6154(5) 0.098(2) Uani 0.207(6) 1 d PDU C 3
H36E H 0.2437 0.4905 0.5839 0.117 Uiso 0.207(6) 1 calc PR C 3
H36F H 0.2102 0.5530 0.6174 0.117 Uiso 0.207(6) 1 calc PR C 3
Cl1B Cl 0.2126(19) 0.4799(5) 0.6921(6) 0.112(3) Uani 0.207(6) 1 d PDU C 3
Cl2B Cl 0.0213(13) 0.5043(7) 0.5835(8) 0.123(4) Uani 0.207(6) 1 d PDU C 3
O1 O 0.6795(7) 0.2762(4) 0.3878(4) 0.0299(15) Uani 0.635(4) 1 d PDU D 4
C1 C 0.7578(7) 0.2633(3) 0.4437(5) 0.0348(12) Uani 0.635(4) 1 d PDU D 4
C2 C 0.8534(8) 0.2145(3) 0.4234(4) 0.0456(16) Uani 0.635(4) 1 d PDU D 4
C3 C 0.8350(8) 0.3209(3) 0.4605(4) 0.0475(16) Uani 0.635(4) 1 d PDU D 4
C4 C 0.6860(13) 0.2434(6) 0.5046(5) 0.049(2) Uani 0.635(4) 1 d PDU D 4
H4A H 0.6308 0.2761 0.5196 0.073 Uiso 0.635(4) 1 calc PR D 4
H4B H 0.7496 0.2325 0.5405 0.073 Uiso 0.635(4) 1 calc PR D 4
H4C H 0.6311 0.2088 0.4929 0.073 Uiso 0.635(4) 1 calc PR D 4
F1 F 0.9488(7) 0.2040(3) 0.4693(4) 0.065(2) Uani 0.635(4) 1 d PDU D 4
F2 F 0.9110(13) 0.2269(6) 0.3670(5) 0.064(3) Uani 0.635(4) 1 d PDU D 4
F3 F 0.7872(8) 0.1636(3) 0.4130(4) 0.064(2) Uani 0.635(4) 1 d PDU D 4
F4 F 0.9161(8) 0.3144(3) 0.5148(3) 0.0698(19) Uani 0.635(4) 1 d PDU D 4
F5 F 0.7539(7) 0.3657(3) 0.4724(3) 0.057(2) Uani 0.635(4) 1 d PDU D 4
F6 F 0.9105(9) 0.3374(5) 0.4111(4) 0.064(2) Uani 0.635(4) 1 d PDU D 4
O2 O 0.4743(10) 0.3020(5) 0.2934(4) 0.0329(15) Uani 0.635(4) 1 d PDU D 4
C5 C 0.5403(8) 0.3083(3) 0.2354(3) 0.0351(12) Uani 0.635(4) 1 d PDU D 4
C6 C 0.4367(8) 0.3023(4) 0.1784(4) 0.0543(16) Uani 0.635(4) 1 d PDU D 4
C7 C 0.5982(7) 0.3718(3) 0.2371(4) 0.0516(16) Uani 0.635(4) 1 d PDU D 4
C8 C 0.6501(9) 0.2632(4) 0.2270(5) 0.053(2) Uani 0.635(4) 1 d PDU D 4
H8A H 0.7167 0.2682 0.2633 0.080 Uiso 0.635(4) 1 calc PR D 4
H8B H 0.6897 0.2698 0.1840 0.080 Uiso 0.635(4) 1 calc PR D 4
H8C H 0.6143 0.2227 0.2284 0.080 Uiso 0.635(4) 1 calc PR D 4
F7 F 0.4874(8) 0.3106(4) 0.1181(3) 0.077(2) Uani 0.635(4) 1 d PDU D 4
F8 F 0.3383(9) 0.3419(5) 0.1838(6) 0.075(3) Uani 0.635(4) 1 d PDU D 4
F9 F 0.3854(7) 0.2482(3) 0.1778(3) 0.068(2) Uani 0.635(4) 1 d PDU D 4
F10 F 0.6570(8) 0.3834(4) 0.1796(4) 0.101(3) Uani 0.635(4) 1 d PDU D 4
F11 F 0.6871(6) 0.3773(3) 0.2875(4) 0.068(2) Uani 0.635(4) 1 d PDU D 4
F12 F 0.5105(7) 0.4145(3) 0.2436(5) 0.066(2) Uani 0.635(4) 1 d PDU D 4
O3 O 0.4262(4) 0.31545(18) 0.42921(18) 0.0463(10) Uani 0.813(3) 1 d PDU D 4
C9 C 0.3416(5) 0.3618(2) 0.4357(3) 0.0363(11) Uani 0.813(3) 1 d PDU D 4
C10 C 0.2666(6) 0.3484(3) 0.4988(3) 0.0536(14) Uani 0.813(3) 1 d PDU D 4
C11 C 0.4182(6) 0.4200(2) 0.4453(3) 0.0528(13) Uani 0.813(3) 1 d PDU D 4
C12 C 0.2444(7) 0.3692(4) 0.3768(3) 0.0530(18) Uani 0.813(3) 1 d PDU D 4
H12A H 0.2917 0.3757 0.3360 0.079 Uiso 0.813(3) 1 calc PR D 4
H12B H 0.1877 0.4035 0.3846 0.079 Uiso 0.813(3) 1 calc PR D 4
H12C H 0.1909 0.3331 0.3718 0.079 Uiso 0.813(3) 1 calc PR D 4
F13 F 0.1798(5) 0.3905(2) 0.5123(3) 0.0759(16) Uani 0.813(3) 1 d PDU D 4
F14 F 0.3440(6) 0.3426(4) 0.5529(3) 0.0843(17) Uani 0.813(3) 1 d PDU D 4
F15 F 0.1989(5) 0.2988(2) 0.4914(3) 0.0845(16) Uani 0.813(3) 1 d PDU D 4
F16 F 0.3415(6) 0.4668(2) 0.4545(4) 0.0852(17) Uani 0.813(3) 1 d PDU D 4
F17 F 0.4855(6) 0.4306(3) 0.3917(3) 0.097(2) Uani 0.813(3) 1 d PDU D 4
F18 F 0.5052(5) 0.4186(3) 0.4961(3) 0.0858(18) Uani 0.813(3) 1 d PDU D 4
O4 O 0.4639(10) 0.2009(4) 0.3800(5) 0.0483(15) Uani 0.635(4) 1 d PDU D 4
C13 C 0.3646(9) 0.1617(3) 0.3723(4) 0.0484(13) Uani 0.635(4) 1 d PDU D 4
C14 C 0.4029(8) 0.1111(3) 0.3270(4) 0.0661(18) Uani 0.635(4) 1 d PDU D 4
C15 C 0.3337(9) 0.1377(4) 0.4411(4) 0.0654(17) Uani 0.635(4) 1 d PDU D 4
C16 C 0.2379(10) 0.1910(4) 0.3420(5) 0.061(2) Uani 0.635(4) 1 d PDU D 4
H16A H 0.1996 0.2168 0.3755 0.091 Uiso 0.635(4) 1 calc PR D 4
H16B H 0.1751 0.1599 0.3284 0.091 Uiso 0.635(4) 1 calc PR D 4
H16C H 0.2590 0.2150 0.3030 0.091 Uiso 0.635(4) 1 calc PR D 4
F19 F 0.3094(8) 0.0689(3) 0.3213(5) 0.093(3) Uani 0.635(4) 1 d PDU D 4
F20 F 0.5115(8) 0.0839(4) 0.3472(4) 0.113(3) Uani 0.635(4) 1 d PDU D 4
F21 F 0.4219(8) 0.1305(3) 0.2664(3) 0.089(2) Uani 0.635(4) 1 d PDU D 4
F22 F 0.2304(8) 0.1006(3) 0.4397(5) 0.084(2) Uani 0.635(4) 1 d PDU D 4
F23 F 0.3046(8) 0.1821(4) 0.4824(4) 0.089(2) Uani 0.635(4) 1 d PDU D 4
F24 F 0.4372(9) 0.1085(3) 0.4692(3) 0.084(2) Uani 0.635(4) 1 d PDU D 4
O1B O 0.665(3) 0.2805(14) 0.3949(18) 0.035(3) Uiso 0.177(5) 1 d PDU D 5
C1B C 0.759(2) 0.2619(8) 0.4422(13) 0.038(2) Uiso 0.177(5) 1 d PDU D 5
C2B C 0.831(2) 0.2079(8) 0.4176(11) 0.046(3) Uiso 0.177(5) 1 d PDU D 5
C3B C 0.851(2) 0.3145(9) 0.4566(11) 0.050(3) Uiso 0.177(5) 1 d PDU D 5
C4B C 0.692(4) 0.2459(16) 0.5077(18) 0.047(7) Uiso 0.177(5) 1 d PDU D 5
H4BA H 0.6313 0.2127 0.4994 0.071 Uiso 0.177(5) 1 calc PR D 5
H4BB H 0.6441 0.2807 0.5233 0.071 Uiso 0.177(5) 1 calc PR D 5
H4BC H 0.7589 0.2343 0.5417 0.071 Uiso 0.177(5) 1 calc PR D 5
F1B F 0.9050(18) 0.1811(8) 0.4656(11) 0.055(4) Uani 0.177(5) 1 d PDU D 5
F2B F 0.911(3) 0.2200(15) 0.3685(14) 0.052(5) Uani 0.177(5) 1 d PDU D 5
F3B F 0.746(2) 0.1669(9) 0.3926(12) 0.059(5) Uani 0.177(5) 1 d PDU D 5
F4B F 0.9582(17) 0.2989(10) 0.4931(11) 0.070(5) Uani 0.177(5) 1 d PDU D 5
F5B F 0.789(2) 0.3569(9) 0.4910(12) 0.061(4) Uani 0.177(5) 1 d PDU D 5
F6B F 0.890(4) 0.3412(15) 0.4012(12) 0.056(5) Uani 0.177(5) 1 d PDU D 5
O2B O 0.486(3) 0.3100(14) 0.2941(11) 0.034(3) Uiso 0.177(5) 1 d PDU D 5
C5B C 0.539(2) 0.3033(8) 0.2332(10) 0.041(2) Uiso 0.177(5) 1 d PDU D 5
C6B C 0.4251(19) 0.2957(9) 0.1796(11) 0.056(3) Uiso 0.177(5) 1 d PDU D 5
C7B C 0.6151(18) 0.3596(8) 0.2170(9) 0.059(3) Uiso 0.177(5) 1 d PDU D 5
C8B C 0.626(3) 0.2483(9) 0.2305(19) 0.052(7) Uiso 0.177(5) 1 d PDU D 5
H8BA H 0.6984 0.2520 0.2642 0.079 Uiso 0.177(5) 1 calc PR D 5
H8BB H 0.6618 0.2451 0.1861 0.079 Uiso 0.177(5) 1 calc PR D 5
H8BC H 0.5750 0.2126 0.2397 0.079 Uiso 0.177(5) 1 calc PR D 5
F7B F 0.475(2) 0.2838(10) 0.1202(9) 0.059(4) Uani 0.177(5) 1 d PDU D 5
F8B F 0.356(3) 0.3463(11) 0.1736(17) 0.068(5) Uani 0.177(5) 1 d PDU D 5
F9B F 0.349(2) 0.2510(10) 0.1971(12) 0.062(5) Uani 0.177(5) 1 d PDU D 5
F10B F 0.671(2) 0.3549(10) 0.1582(9) 0.098(6) Uani 0.177(5) 1 d PDU D 5
F11B F 0.7116(19) 0.3705(11) 0.2624(10) 0.073(5) Uani 0.177(5) 1 d PDU D 5
F12B F 0.539(2) 0.4081(8) 0.2139(11) 0.073(4) Uani 0.177(5) 1 d PDU D 5
O4B O 0.472(3) 0.1990(15) 0.3724(16) 0.047(3) Uiso 0.177(5) 1 d PDU D 5
C13B C 0.363(3) 0.1653(9) 0.3703(9) 0.054(2) Uiso 0.177(5) 1 d PDU D 5
C14B C 0.370(2) 0.1176(9) 0.3165(10) 0.068(3) Uiso 0.177(5) 1 d PDU D 5
C15B C 0.344(2) 0.1356(10) 0.4377(10) 0.069(3) Uiso 0.177(5) 1 d PDU D 5
C16B C 0.240(3) 0.2036(14) 0.3535(16) 0.053(6) Uiso 0.177(5) 1 d PDU D 5
H16D H 0.2488 0.2234 0.3104 0.079 Uiso 0.177(5) 1 calc PR D 5
H16E H 0.2302 0.2337 0.3884 0.079 Uiso 0.177(5) 1 calc PR D 5
H16F H 0.1621 0.1779 0.3512 0.079 Uiso 0.177(5) 1 calc PR D 5
F19B F 0.266(2) 0.0826(11) 0.3157(16) 0.084(6) Uani 0.177(5) 1 d PDU D 5
F20B F 0.476(2) 0.0858(12) 0.3216(12) 0.091(4) Uani 0.177(5) 1 d PDU D 5
F21B F 0.371(2) 0.1433(11) 0.2569(9) 0.073(5) Uani 0.177(5) 1 d PDU D 5
F22B F 0.222(3) 0.1134(15) 0.4396(17) 0.088(5) Uani 0.177(5) 1 d PDU D 5
F23B F 0.356(3) 0.1764(11) 0.4865(11) 0.072(5) Uani 0.177(5) 1 d PDU D 5
F24B F 0.431(3) 0.0925(11) 0.4490(14) 0.093(5) Uani 0.177(5) 1 d PDU D 5
O1A O 0.6700(18) 0.2602(8) 0.3927(11) 0.032(3) Uiso 0.187(3) 1 d PDU D 6
C1A C 0.7663(18) 0.2638(7) 0.4418(11) 0.038(2) Uiso 0.187(3) 1 d PDU D 6
C2A C 0.8753(18) 0.2191(8) 0.4247(11) 0.048(3) Uiso 0.187(3) 1 d PDU D 6
C3A C 0.8269(19) 0.3268(7) 0.4440(9) 0.049(3) Uiso 0.187(3) 1 d PDU D 6
C4A C 0.717(3) 0.2489(13) 0.5105(11) 0.050(6) Uiso 0.187(3) 1 d PDU D 6
H4AA H 0.6484 0.2773 0.5217 0.076 Uiso 0.187(3) 1 calc PR D 6
H4AB H 0.7895 0.2515 0.5440 0.076 Uiso 0.187(3) 1 calc PR D 6
H4AC H 0.6811 0.2084 0.5101 0.076 Uiso 0.187(3) 1 calc PR D 6
F1A F 0.9805(17) 0.2259(9) 0.4649(13) 0.052(5) Uani 0.187(3) 1 d PDU D 6
F2A F 0.911(3) 0.2261(15) 0.3622(12) 0.053(5) Uani 0.187(3) 1 d PDU D 6
F3A F 0.833(2) 0.1632(7) 0.4312(13) 0.058(4) Uani 0.187(3) 1 d PDU D 6
F4A F 0.912(2) 0.3330(9) 0.4964(10) 0.065(4) Uani 0.187(3) 1 d PDU D 6
F5A F 0.734(2) 0.3685(9) 0.4486(11) 0.059(5) Uani 0.187(3) 1 d PDU D 6
F6A F 0.892(3) 0.3389(13) 0.3889(10) 0.064(5) Uani 0.187(3) 1 d PDU D 6
O2A O 0.485(3) 0.2934(11) 0.2883(10) 0.035(3) Uiso 0.187(3) 1 d PDU D 6
C5A C 0.548(2) 0.3174(7) 0.2360(8) 0.041(2) Uiso 0.187(3) 1 d PDU D 6
C6A C 0.4578(18) 0.3157(7) 0.1730(8) 0.057(3) Uiso 0.187(3) 1 d PDU D 6
C7A C 0.5849(18) 0.3829(7) 0.2517(9) 0.061(3) Uiso 0.187(3) 1 d PDU D 6
C8A C 0.674(2) 0.2826(10) 0.2232(14) 0.048(6) Uiso 0.187(3) 1 d PDU D 6
H8AA H 0.6525 0.2408 0.2135 0.071 Uiso 0.187(3) 1 calc PR D 6
H8AB H 0.7334 0.2847 0.2630 0.071 Uiso 0.187(3) 1 calc PR D 6
H8AC H 0.7169 0.3001 0.1851 0.071 Uiso 0.187(3) 1 calc PR D 6
F7A F 0.508(2) 0.3450(8) 0.1219(8) 0.071(4) Uani 0.187(3) 1 d PDU D 6
F8A F 0.340(2) 0.3395(12) 0.1839(15) 0.069(5) Uani 0.187(3) 1 d PDU D 6
F9A F 0.4380(19) 0.2582(7) 0.1549(9) 0.071(4) Uani 0.187(3) 1 d PDU D 6
F10A F 0.657(2) 0.4053(8) 0.2038(9) 0.074(4) Uani 0.187(3) 1 d PDU D 6
F11A F 0.6524(18) 0.3870(9) 0.3100(8) 0.062(5) Uani 0.187(3) 1 d PDU D 6
F12A F 0.479(2) 0.4168(11) 0.2564(14) 0.066(5) Uani 0.187(3) 1 d PDU D 6
O3A O 0.4670(15) 0.3339(7) 0.4260(9) 0.034(3) Uiso 0.187(3) 1 d PDU D 6
C9A C 0.3543(19) 0.3643(7) 0.4393(9) 0.045(3) Uiso 0.187(3) 1 d PDU D 6
C10A C 0.3026(17) 0.3412(8) 0.5048(9) 0.055(3) Uiso 0.187(3) 1 d PDU D 6
C11A C 0.3925(19) 0.4304(7) 0.4482(10) 0.058(3) Uiso 0.187(3) 1 d PDU D 6
C12A C 0.253(2) 0.3575(14) 0.3834(13) 0.056(7) Uiso 0.187(3) 1 d PDU D 6
H12D H 0.2285 0.3154 0.3786 0.084 Uiso 0.187(3) 1 calc PR D 6
H12E H 0.2878 0.3719 0.3417 0.084 Uiso 0.187(3) 1 calc PR D 6
H12F H 0.1749 0.3809 0.3934 0.084 Uiso 0.187(3) 1 calc PR D 6
F13A F 0.204(2) 0.3730(10) 0.5263(12) 0.072(5) Uani 0.187(3) 1 d PDU D 6
F14A F 0.3943(19) 0.3404(12) 0.5541(10) 0.064(5) Uani 0.187(3) 1 d PDU D 6
F15A F 0.2608(17) 0.2854(7) 0.5005(11) 0.068(5) Uani 0.187(3) 1 d PDU D 6
F16A F 0.2904(19) 0.4650(10) 0.4548(14) 0.071(5) Uani 0.187(3) 1 d PDU D 6
F17A F 0.455(2) 0.4503(9) 0.3963(12) 0.067(5) Uani 0.187(3) 1 d PDU D 6
F18A F 0.472(2) 0.4379(9) 0.5016(11) 0.068(5) Uani 0.187(3) 1 d PDU D 6
O4A O 0.4147(15) 0.2163(6) 0.3935(8) 0.044(3) Uiso 0.187(3) 1 d PDU D 6
C13A C 0.3658(14) 0.1645(6) 0.3679(8) 0.054(2) Uiso 0.187(3) 1 d PDU D 6
C14A C 0.4680(16) 0.1181(7) 0.3587(9) 0.076(3) Uiso 0.187(3) 1 d PDU D 6
C15A C 0.2717(15) 0.1388(7) 0.4216(8) 0.074(3) Uiso 0.187(3) 1 d PDU D 6
C16A C 0.278(2) 0.1746(11) 0.3058(9) 0.072(5) Uiso 0.187(3) 1 d PDU D 6
H16G H 0.3306 0.1908 0.2702 0.108 Uiso 0.187(3) 1 calc PR D 6
H16H H 0.2092 0.2030 0.3159 0.108 Uiso 0.187(3) 1 calc PR D 6
H16I H 0.2392 0.1367 0.2913 0.108 Uiso 0.187(3) 1 calc PR D 6
F19A F 0.423(2) 0.0649(6) 0.3412(12) 0.101(4) Uani 0.187(3) 1 d PDU D 6
F20A F 0.531(2) 0.1071(9) 0.4179(9) 0.126(5) Uani 0.187(3) 1 d PDU D 6
F21A F 0.5586(17) 0.1338(8) 0.3195(9) 0.111(5) Uani 0.187(3) 1 d PDU D 6
F22A F 0.226(2) 0.0872(7) 0.3971(10) 0.101(5) Uani 0.187(3) 1 d PDU D 6
F23A F 0.1826(16) 0.1789(8) 0.4296(10) 0.112(5) Uani 0.187(3) 1 d PDU D 6
F24A F 0.343(2) 0.1287(9) 0.4782(8) 0.092(4) Uani 0.187(3) 1 d PDU D 6
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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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
O1B Al1 O4A 123.4(14) . .
O1B Al1 O1A 15.5(11) . .
O4A Al1 O1A 110.4(8) . .
O1B Al1 O3 106.3(12) . .
O4A Al1 O3 86.8(5) . .
O1A Al1 O3 116.4(7) . .
O1B Al1 O2 112.4(15) . .
O4A Al1 O2 114.1(6) . .
O1A Al1 O2 116.2(8) . .
O3 Al1 O2 109.5(4) . .
O1B Al1 O4 108.2(12) . .
O4A Al1 O4 22.8(6) . .
O1A Al1 O4 93.2(7) . .
O3 Al1 O4 108.2(4) . .
O2 Al1 O4 112.0(5) . .
O1B Al1 O4B 106.7(17) . .
O4A Al1 O4B 28.0(12) . .
O1A Al1 O4B 91.4(14) . .
O3 Al1 O4B 114.0(11) . .
O2 Al1 O4B 108.0(12) . .
O4 Al1 O4B 5.9(13) . .
O1B Al1 O2A 109.6(17) . .
O4A Al1 O2A 111.7(10) . .
O1A Al1 O2A 111.4(12) . .
O3 Al1 O2A 117.6(9) . .
O2 Al1 O2A 8.2(11) . .
O4 Al1 O2A 106.7(9) . .
O4B Al1 O2A 102.2(14) . .
O1B Al1 O1 6.7(14) . .
O4A Al1 O1 123.0(6) . .
O1A Al1 O1 12.6(7) . .
O3 Al1 O1 113.0(3) . .
O2 Al1 O1 108.4(4) . .
O4 Al1 O1 105.7(5) . .
O4B Al1 O1 103.6(13) . .
O2A Al1 O1 104.9(9) . .
O1B Al1 O2B 107.2(17) . .
O4A Al1 O2B 120.9(11) . .
O1A Al1 O2B 112.6(12) . .
O3 Al1 O2B 107.5(10) . .
O2 Al1 O2B 7.0(12) . .
O4 Al1 O2B 118.8(10) . .
O4B Al1 O2B 114.6(15) . .
O2A Al1 O2B 12.8(12) . .
O1 Al1 O2B 103.8(10) . .
O1B Al1 O3A 92.0(12) . .
O4A Al1 O3A 105.9(7) . .
O1A Al1 O3A 104.8(9) . .
O3 Al1 O3A 19.5(4) . .
O2 Al1 O3A 104.2(7) . .
O4 Al1 O3A 126.4(6) . .
O4B Al1 O3A 132.3(12) . .
O2A Al1 O3A 112.3(10) . .
O1 Al1 O3A 98.4(6) . .
O2B Al1 O3A 100.1(11) . .
C19 C17 C18 123.8(3) 3_767 .
C19 C17 N1 118.7(3) 3_767 .
C18 C17 N1 117.5(3) . .
C19 C18 C17 117.8(3) . .
C19 C18 C34 120.3(3) . .
C17 C18 C34 121.7(3) . .
C18 C19 C17 118.4(3) . 3_767
C18 C19 C35 120.1(3) . .
C17 C19 C35 121.4(3) 3_767 .
O5 C20 C21 124.7(3) . .
O5 C20 C25 115.0(3) . .
C21 C20 C25 120.3(3) . .
C22 C21 C20 119.5(3) . .
C22 C21 H21 120.3 . .
C20 C21 H21 120.3 . .
C21 C22 C23 120.6(3) . .
C21 C22 H22 119.7 . .
C23 C22 H22 119.7 . .
C22 C23 N1 120.3(3) . .
C22 C23 C24 119.5(3) . .
N1 C23 C24 120.3(3) . .
C25 C24 C23 119.9(3) . .
C25 C24 H24 120.1 . .
C23 C24 H24 120.1 . .
C24 C25 C20 120.2(3) . .
C24 C25 H25 119.9 . .
C20 C25 H25 119.9 . .
O5 C26 H26A 109.5 . .
O5 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
O5 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O6 C27 C32 116.0(3) . .
O6 C27 C28 124.1(4) . .
C32 C27 C28 119.9(3) . .
C29 C28 C27 119.2(4) . .
C29 C28 H28 120.4 . .
C27 C28 H28 120.4 . .
C28 C29 C30 120.9(3) . .
C28 C29 H29 119.5 . .
C30 C29 H29 119.5 . .
C29 C30 N1 120.1(3) . .
C29 C30 C31 119.5(3) . .
N1 C30 C31 120.3(3) . .
C32 C31 C30 119.4(3) . .
C32 C31 H31 120.3 . .
C30 C31 H31 120.3 . .
C31 C32 C27 121.0(3) . .
C31 C32 H32 119.5 . .
C27 C32 H32 119.5 . .
O6 C33 H33A 109.5 . .
O6 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
O6 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C18 C34 H34A 109.5 . .
C18 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C18 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C19 C35 H35A 109.5 . .
C19 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C19 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C23 N1 C30 120.6(3) . .
C23 N1 C17 120.2(3) . .
C30 N1 C17 119.2(3) . .
C20 O5 C26 117.9(3) . .
C27 O6 C33 118.7(3) . .
Cl2 C36 Cl1 113.5(6) . .
Cl2 C36 H36A 108.9 . .
Cl1 C36 H36A 108.9 . .
Cl2 C36 H36B 108.9 . .
Cl1 C36 H36B 108.9 . .
H36A C36 H36B 107.7 . .
Cl1A C36A Cl2A 111.9(13) . .
Cl1A C36A H36C 109.2 . .
Cl2A C36A H36C 109.2 . .
Cl1A C36A H36D 109.2 . .
Cl2A C36A H36D 109.2 . .
H36C C36A H36D 107.9 . .
C1 O1 Al1 132.4(7) . .
O1 C1 C4 115.4(6) . .
O1 C1 C2 106.8(6) . .
C4 C1 C2 109.8(6) . .
O1 C1 C3 106.0(6) . .
C4 C1 C3 109.4(6) . .
C2 C1 C3 109.2(5) . .
F2 C2 F1 106.6(7) . .
F2 C2 F3 106.7(7) . .
F1 C2 F3 107.9(6) . .
F2 C2 C1 112.7(7) . .
F1 C2 C1 113.5(6) . .
F3 C2 C1 109.0(6) . .
F5 C3 F6 108.1(7) . .
F5 C3 F4 107.6(7) . .
F6 C3 F4 105.8(6) . .
F5 C3 C1 110.7(6) . .
F6 C3 C1 112.2(6) . .
F4 C3 C1 112.2(6) . .
C5 O2 Al1 136.5(7) . .
O2 C5 C8 114.6(6) . .
O2 C5 C6 105.8(6) . .
C8 C5 C6 110.4(6) . .
O2 C5 C7 106.2(6) . .
C8 C5 C7 109.3(6) . .
C6 C5 C7 110.5(5) . .
F9 C6 F7 106.7(7) . .
F9 C6 F8 107.8(7) . .
F7 C6 F8 107.5(7) . .
F9 C6 C5 110.4(6) . .
F7 C6 C5 112.1(6) . .
F8 C6 C5 112.1(6) . .
F12 C7 F11 107.6(6) . .
F12 C7 F10 106.0(6) . .
F11 C7 F10 108.3(6) . .
F12 C7 C5 114.1(6) . .
F11 C7 C5 110.5(5) . .
F10 C7 C5 110.1(6) . .
C9 O3 Al1 143.7(3) . .
O3 C9 C12 113.9(4) . .
O3 C9 C11 109.8(4) . .
C12 C9 C11 108.6(4) . .
O3 C9 C10 105.8(4) . .
C12 C9 C10 109.0(5) . .
C11 C9 C10 109.6(4) . .
F15 C10 F14 107.5(5) . .
F15 C10 F13 105.6(5) . .
F14 C10 F13 106.5(5) . .
F15 C10 C9 110.6(5) . .
F14 C10 C9 113.0(5) . .
F13 C10 C9 113.1(5) . .
F18 C11 F17 105.9(5) . .
F18 C11 F16 107.0(5) . .
F17 C11 F16 107.6(5) . .
F18 C11 C9 113.6(5) . .
F17 C11 C9 109.5(5) . .
F16 C11 C9 112.9(5) . .
C13 O4 Al1 145.0(9) . .
O4 C13 C14 110.1(6) . .
O4 C13 C15 108.2(6) . .
C14 C13 C15 110.3(6) . .
O4 C13 C16 112.4(6) . .
C14 C13 C16 108.4(6) . .
C15 C13 C16 107.4(6) . .
F21 C14 F20 106.3(7) . .
F21 C14 F19 106.8(7) . .
F20 C14 F19 106.7(7) . .
F21 C14 C13 111.1(6) . .
F20 C14 C13 113.6(7) . .
F19 C14 C13 112.0(6) . .
F23 C15 F22 106.2(7) . .
F23 C15 F24 107.2(7) . .
F22 C15 F24 108.1(6) . .
F23 C15 C13 111.0(6) . .
F22 C15 C13 113.2(7) . .
F24 C15 C13 110.9(6) . .
C1B O1B Al1 143(3) . .
O1B C1B C2B 110.5(13) . .
O1B C1B C3B 107.6(13) . .
C2B C1B C3B 111.5(11) . .
O1B C1B C4B 109.6(14) . .
C2B C1B C4B 109.3(13) . .
C3B C1B C4B 108.2(13) . .
F2B C2B F1B 106.1(14) . .
F2B C2B F3B 105.7(14) . .
F1B C2B F3B 107.3(13) . .
F2B C2B C1B 113.7(13) . .
F1B C2B C1B 113.2(13) . .
F3B C2B C1B 110.4(12) . .
F4B C3B F6B 107.9(14) . .
F4B C3B F5B 107.4(13) . .
F6B C3B F5B 105.9(13) . .
F4B C3B C1B 112.8(12) . .
F6B C3B C1B 113.1(14) . .
F5B C3B C1B 109.3(13) . .
C1B C4B H4BA 109.5 . .
C1B C4B H4BB 109.5 . .
H4BA C4B H4BB 109.5 . .
C1B C4B H4BC 109.5 . .
H4BA C4B H4BC 109.5 . .
H4BB C4B H4BC 109.5 . .
C5B O2B Al1 135(2) . .
O2B C5B C7B 109.0(13) . .
O2B C5B C8B 112.1(13) . .
C7B C5B C8B 110.7(12) . .
O2B C5B C6B 108.4(13) . .
C7B C5B C6B 108.6(10) . .
C8B C5B C6B 108.0(12) . .
F9B C6B F8B 110.4(14) . .
F9B C6B F7B 109.6(13) . .
F8B C6B F7B 107.9(14) . .
F9B C6B C5B 109.4(13) . .
F8B C6B C5B 110.1(13) . .
F7B C6B C5B 109.4(12) . .
F11B C7B F10B 106.4(13) . .
F11B C7B F12B 107.3(13) . .
F10B C7B F12B 107.2(13) . .
F11B C7B C5B 112.1(12) . .
F10B C7B C5B 111.5(12) . .
F12B C7B C5B 112.1(12) . .
C5B C8B H8BA 109.5 . .
C5B C8B H8BB 109.5 . .
H8BA C8B H8BB 109.5 . .
C5B C8B H8BC 109.5 . .
H8BA C8B H8BC 109.5 . .
H8BB C8B H8BC 109.5 . .
C13B O4B Al1 137(3) . .
O4B C13B C14B 110.6(13) . .
O4B C13B C15B 110.8(14) . .
C14B C13B C15B 109.4(11) . .
O4B C13B C16B 111.2(14) . .
C14B C13B C16B 107.4(12) . .
C15B C13B C16B 107.3(12) . .
F20B C14B F19B 110.0(14) . .
F20B C14B F21B 105.5(13) . .
F19B C14B F21B 106.8(14) . .
F20B C14B C13B 113.2(13) . .
F19B C14B C13B 111.4(13) . .
F21B C14B C13B 109.6(13) . .
F24B C15B F23B 109.2(14) . .
F24B C15B F22B 110.1(14) . .
F23B C15B F22B 106.8(13) . .
F24B C15B C13B 110.9(13) . .
F23B C15B C13B 109.6(13) . .
F22B C15B C13B 110.1(13) . .
C13B C16B H16D 109.5 . .
C13B C16B H16E 109.5 . .
H16D C16B H16E 109.5 . .
C13B C16B H16F 109.5 . .
H16D C16B H16F 109.5 . .
H16E C16B H16F 109.5 . .
C1A O1A Al1 144.8(16) . .
O1A C1A C4A 112.4(13) . .
O1A C1A C3A 110.5(12) . .
C4A C1A C3A 108.9(12) . .
O1A C1A C2A 107.8(12) . .
C4A C1A C2A 109.3(12) . .
C3A C1A C2A 107.8(10) . .
F1A C2A F2A 108.2(14) . .
F1A C2A F3A 107.9(13) . .
F2A C2A F3A 107.9(13) . .
F1A C2A C1A 111.4(12) . .
F2A C2A C1A 111.3(13) . .
F3A C2A C1A 110.1(12) . .
F5A C3A F6A 107.0(13) . .
F5A C3A F4A 108.2(13) . .
F6A C3A F4A 107.1(13) . .
F5A C3A C1A 110.9(12) . .
F6A C3A C1A 112.1(12) . .
F4A C3A C1A 111.4(12) . .
C1A C4A H4AA 109.5 . .
C1A C4A H4AB 109.5 . .
H4AA C4A H4AB 109.5 . .
C1A C4A H4AC 109.5 . .
H4AA C4A H4AC 109.5 . .
H4AB C4A H4AC 109.5 . .
C5A O2A Al1 142.0(18) . .
O2A C5A C6A 109.7(13) . .
O2A C5A C8A 110.7(13) . .
C6A C5A C8A 109.3(12) . .
O2A C5A C7A 109.7(12) . .
C6A C5A C7A 108.9(10) . .
C8A C5A C7A 108.5(11) . .
F7A C6A F8A 108.1(13) . .
F7A C6A F9A 108.7(13) . .
F8A C6A F9A 107.3(13) . .
F7A C6A C5A 112.2(11) . .
F8A C6A C5A 111.6(13) . .
F9A C6A C5A 108.8(11) . .
F12A C7A F11A 106.9(13) . .
F12A C7A F10A 108.4(13) . .
F11A C7A F10A 108.9(13) . .
F12A C7A C5A 111.3(13) . .
F11A C7A C5A 110.8(12) . .
F10A C7A C5A 110.4(11) . .
C5A C8A H8AA 109.5 . .
C5A C8A H8AB 109.5 . .
H8AA C8A H8AB 109.5 . .
C5A C8A H8AC 109.5 . .
H8AA C8A H8AC 109.5 . .
H8AB C8A H8AC 109.5 . .
C9A O3A Al1 135.7(13) . .
O3A C9A C12A 111.4(13) . .
O3A C9A C10A 108.9(12) . .
C12A C9A C10A 110.6(13) . .
O3A C9A C11A 106.7(11) . .
C12A C9A C11A 110.4(13) . .
C10A C9A C11A 108.8(10) . .
F13A C10A F15A 106.5(13) . .
F13A C10A F14A 106.7(13) . .
F15A C10A F14A 104.6(13) . .
F13A C10A C9A 113.3(12) . .
F15A C10A C9A 112.8(12) . .
F14A C10A C9A 112.4(12) . .
F16A C11A F17A 107.2(13) . .
F16A C11A F18A 107.8(13) . .
F17A C11A F18A 107.0(14) . .
F16A C11A C9A 112.4(13) . .
F17A C11A C9A 111.2(12) . .
F18A C11A C9A 111.0(12) . .
C9A C12A H12D 109.5 . .
C9A C12A H12E 109.5 . .
H12D C12A H12E 109.5 . .
C9A C12A H12F 109.5 . .
H12D C12A H12F 109.5 . .
H12E C12A H12F 109.5 . .
C13A O4A Al1 140.7(12) . .
O4A C13A C14A 113.3(11) . .
O4A C13A C16A 112.2(12) . .
C14A C13A C16A 113.1(11) . .
O4A C13A C15A 106.2(10) . .
C14A C13A C15A 106.3(9) . .
C16A C13A C15A 105.0(11) . .
F21A C14A F19A 109.7(13) . .
F21A C14A F20A 104.8(13) . .
F19A C14A F20A 102.6(13) . .
F21A C14A C13A 114.2(12) . .
F19A C14A C13A 115.0(12) . .
F20A C14A C13A 109.3(11) . .
F23A C15A F22A 114.1(13) . .
F23A C15A F24A 112.0(13) . .
F22A C15A F24A 109.5(13) . .
F23A C15A C13A 106.5(11) . .
F22A C15A C13A 106.2(11) . .
F24A C15A C13A 108.1(11) . .
C13A C16A H16G 109.5 . .
C13A C16A H16H 109.5 . .
H16G C16A H16H 109.5 . .
C13A C16A H16I 109.5 . .
H16G C16A H16I 109.5 . .
H16H C16A H16I 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O1B 1.65(2) .
Al1 O4A 1.691(14) .
Al1 O1A 1.711(18) .
Al1 O3 1.712(3) .
Al1 O2 1.721(8) .
Al1 O4 1.725(8) .
Al1 O4B 1.74(3) .
Al1 O2A 1.75(2) .
Al1 O1 1.759(7) .
Al1 O2B 1.77(3) .
Al1 O3A 1.771(15) .
C17 C19 1.400(5) 3_767
C17 C18 1.406(5) .
C17 N1 1.443(4) .
C18 C19 1.397(5) .
C18 C34 1.505(5) .
C19 C17 1.400(5) 3_767
C19 C35 1.512(5) .
C20 O5 1.352(4) .
C20 C21 1.385(5) .
C20 C25 1.399(5) .
C21 C22 1.379(5) .
C21 H21 0.9500 .
C22 C23 1.387(5) .
C22 H22 0.9500 .
C23 N1 1.401(4) .
C23 C24 1.409(5) .
C24 C25 1.360(5) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 O5 1.443(5) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 O6 1.346(4) .
C27 C32 1.392(6) .
C27 C28 1.399(5) .
C28 C29 1.374(5) .
C28 H28 0.9500 .
C29 C30 1.395(5) .
C29 H29 0.9500 .
C30 N1 1.401(4) .
C30 C31 1.405(5) .
C31 C32 1.365(5) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 O6 1.427(6) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 Cl2 1.702(9) .
C36 Cl1 1.739(9) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C36A Cl1A 1.735(16) .
C36A Cl2A 1.755(16) .
C36A H36C 0.9900 .
C36A H36D 0.9900 .
O1 C1 1.378(7) .
C1 C4 1.520(9) .
C1 C2 1.536(8) .
C1 C3 1.542(8) .
C2 F2 1.329(8) .
C2 F1 1.331(8) .
C2 F3 1.339(8) .
C3 F5 1.332(8) .
C3 F6 1.335(8) .
C3 F4 1.347(8) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
O2 C5 1.378(7) .
C5 C8 1.527(9) .
C5 C6 1.531(8) .
C5 C7 1.542(8) .
C6 F9 1.323(8) .
C6 F7 1.348(8) .
C6 F8 1.351(8) .
C7 F12 1.323(8) .
C7 F11 1.334(8) .
C7 F10 1.349(8) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
O3 C9 1.362(5) .
C9 C12 1.519(7) .
C9 C11 1.530(7) .
C9 C10 1.538(6) .
C10 F15 1.316(6) .
C10 F14 1.321(7) .
C10 F13 1.332(6) .
C11 F18 1.322(7) .
C11 F17 1.324(6) .
C11 F16 1.329(7) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
O4 C13 1.347(7) .
C13 C14 1.515(9) .
C13 C15 1.527(9) .
C13 C16 1.554(9) .
C14 F21 1.313(8) .
C14 F20 1.316(9) .
C14 F19 1.347(9) .
C15 F23 1.336(9) .
C15 F22 1.345(8) .
C15 F24 1.347(9) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
O1B C1B 1.380(15) .
C1B C2B 1.515(15) .
C1B C3B 1.533(16) .
C1B C4B 1.547(18) .
C2B F2B 1.334(14) .
C2B F1B 1.341(14) .
C2B F3B 1.348(14) .
C3B F4B 1.334(14) .
C3B F6B 1.336(14) .
C3B F5B 1.355(14) .
C4B H4BA 0.9800 .
C4B H4BB 0.9800 .
C4B H4BC 0.9800 .
O2B C5B 1.367(15) .
C5B C7B 1.526(15) .
C5B C8B 1.527(17) .
C5B C6B 1.556(16) .
C6B F9B 1.328(14) .
C6B F8B 1.340(14) .
C6B F7B 1.344(14) .
C7B F11B 1.335(14) .
C7B F10B 1.337(14) .
C7B F12B 1.340(14) .
C8B H8BA 0.9800 .
C8B H8BB 0.9800 .
C8B H8BC 0.9800 .
O4B C13B 1.346(16) .
C13B C14B 1.523(15) .
C13B C15B 1.527(16) .
C13B C16B 1.549(17) .
C14B F20B 1.303(14) .
C14B F19B 1.317(14) .
C14B F21B 1.325(14) .
C15B F24B 1.329(14) .
C15B F23B 1.342(14) .
C15B F22B 1.347(14) .
C16B H16D 0.9800 .
C16B H16E 0.9800 .
C16B H16F 0.9800 .
O1A C1A 1.364(15) .
C1A C4A 1.526(17) .
C1A C3A 1.541(15) .
C1A C2A 1.550(15) .
C2A F1A 1.325(14) .
C2A F2A 1.328(14) .
C2A F3A 1.336(14) .
C3A F5A 1.340(14) .
C3A F6A 1.342(14) .
C3A F4A 1.343(13) .
C4A H4AA 0.9800 .
C4A H4AB 0.9800 .
C4A H4AC 0.9800 .
O2A C5A 1.365(14) .
C5A C6A 1.531(15) .
C5A C8A 1.540(17) .
C5A C7A 1.545(15) .
C6A F7A 1.341(14) .
C6A F8A 1.344(14) .
C6A F9A 1.353(14) .
C7A F12A 1.333(14) .
C7A F11A 1.335(14) .
C7A F10A 1.335(14) .
C8A H8AA 0.9800 .
C8A H8AB 0.9800 .
C8A H8AC 0.9800 .
O3A C9A 1.376(16) .
C9A C12A 1.503(16) .
C9A C10A 1.529(15) .
C9A C11A 1.542(15) .
C10A F13A 1.320(14) .
C10A F15A 1.324(14) .
C10A F14A 1.331(14) .
C11A F16A 1.314(14) .
C11A F17A 1.324(14) .
C11A F18A 1.325(14) .
C12A H12D 0.9800 .
C12A H12E 0.9800 .
C12A H12F 0.9800 .
O4A C13A 1.355(14) .
C13A C14A 1.494(14) .
C13A C16A 1.516(16) .
C13A C15A 1.585(15) .
C14A F21A 1.291(13) .
C14A F19A 1.322(14) .
C14A F20A 1.349(14) .
C15A F23A 1.295(13) .
C15A F22A 1.335(13) .
C15A F24A 1.341(14) .
C16A H16G 0.9800 .
C16A H16H 0.9800 .
C16A H16I 0.9800 .
