#------------------------------------------------------------------------------
#$Date: 2019-11-11 18:51:22 +0200 (Mon, 11 Nov 2019) $
#$Revision: 226945 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/54/4035493.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_4035493
loop_
_publ_author_name
'Li, Shuyu'
'Yuan, Ningning'
'Fang, Yong'
'Chen, Chao'
'Wang, Lei'
'Feng, Rui'
'Zhao, Yue'
'Cui, Haiyan'
'Wang, Xinping'
_publ_section_title
;
 Studies on the Bridge Dependence of Bis(triarylamine) Diradical
 Dications: Long-Range π-Conjugation and π-π Coupling Systems.
;
_journal_issue                   7
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              3651
_journal_page_last               3656
_journal_paper_doi               10.1021/acs.joc.8b00003
_journal_volume                  83
_journal_year                    2018
_chemical_formula_moiety
' C48 H40 N2 O4 S2, 2(C16 Al F36 O4), 0.446(C H2 Cl2)'
_chemical_formula_sum            'C80.9 H41.79 Al2 Cl1.79 F72 N2 O12 S2'
_chemical_formula_weight         2783.47
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 109.674(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.4975(12)
_cell_length_b                   25.501(2)
_cell_length_c                   14.6934(12)
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.34
_cell_volume                     5115.0(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'PHOTON100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_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  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41716
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            purple-red
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             2747
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1310
_refine_ls_number_reflns         11725
_refine_ls_number_restraints     7148
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0933
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1384P)²+9.9286P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2688
_refine_ls_wR_factor_ref         0.2895
_reflns_number_gt                8526
_reflns_number_total             11725
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo8b00003_si_001.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/data/users/saulius/crontab/automatic-downloads/current/ACS/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)/n
_cod_original_formula_sum        'C80.90 H41.79 Al2 Cl1.79 F72 N2 O12 S2'
_cod_database_code               4035493
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
C17 C 0.4609(3) 0.00924(16) 0.5134(3) 0.0264(8) Uani 1 1 d . . .
C18 C 0.3677(3) 0.02529(19) 0.4529(3) 0.0350(10) Uani 1 1 d . . .
H18 H 0.3478 0.0245 0.3843 0.042 Uiso 1 1 calc R . .
C19 C 0.3085(3) 0.04222(18) 0.5027(3) 0.0331(9) Uani 1 1 d . . .
H19 H 0.2432 0.0538 0.4717 0.040 Uiso 1 1 calc R . .
C20 C 0.3529(3) 0.04087(14) 0.6037(3) 0.0224(7) Uani 1 1 d . . .
C21 C 0.3144(3) 0.05794(13) 0.6742(3) 0.0211(7) Uani 1 1 d . . .
C22 C 0.3732(3) 0.06294(15) 0.7730(3) 0.0249(7) Uani 1 1 d . . .
H22 H 0.4401 0.0528 0.7920 0.030 Uiso 1 1 calc R . .
C23 C 0.3382(3) 0.08143(16) 0.8409(3) 0.0262(8) Uani 1 1 d . . .
H23 H 0.3800 0.0838 0.9063 0.031 Uiso 1 1 calc R . .
C24 C 0.2376(3) 0.09754(13) 0.8141(3) 0.0219(7) Uani 1 1 d . . .
C25 C 0.1773(3) 0.09223(14) 0.7165(3) 0.0245(7) Uani 1 1 d . . .
H25 H 0.1103 0.1020 0.6977 0.029 Uiso 1 1 calc R . .
C26 C 0.2138(3) 0.07327(15) 0.6489(3) 0.0246(7) Uani 1 1 d . . .
H26 H 0.1718 0.0702 0.5837 0.029 Uiso 1 1 calc R . .
C27 C 0.2531(3) 0.11199(14) 0.9834(3) 0.0228(7) Uani 1 1 d . . .
C28 C 0.2696(3) 0.15592(14) 1.0419(3) 0.0263(8) Uani 1 1 d . . .
H28 H 0.2462 0.1892 1.0148 0.032 Uiso 1 1 calc R . .
C29 C 0.3202(3) 0.15148(15) 1.1402(3) 0.0275(8) Uani 1 1 d . . .
H29 H 0.3325 0.1817 1.1804 0.033 Uiso 1 1 calc R . .
C30 C 0.3529(3) 0.10223(16) 1.1797(3) 0.0287(8) Uani 1 1 d . . .
C31 C 0.3343(3) 0.05810(16) 1.1210(3) 0.0316(9) Uani 1 1 d . . .
H31 H 0.3560 0.0246 1.1482 0.038 Uiso 1 1 calc R . .
C32 C 0.2841(3) 0.06279(15) 1.0224(3) 0.0285(8) Uani 1 1 d . . .
H32 H 0.2710 0.0326 0.9821 0.034 Uiso 1 1 calc R . .
C33 C 0.4279(5) 0.1375(2) 1.3371(4) 0.0570(15) Uani 1 1 d . . .
H33A H 0.4726 0.1601 1.3175 0.086 Uiso 1 1 calc R . .
H33B H 0.4601 0.1258 1.4038 0.086 Uiso 1 1 calc R . .
H33C H 0.3685 0.1572 1.3327 0.086 Uiso 1 1 calc R . .
C34 C 0.1122(3) 0.14698(14) 0.8524(3) 0.0229(7) Uani 1 1 d . . .
C35 C 0.1024(3) 0.19124(16) 0.7965(3) 0.0325(9) Uani 1 1 d . . .
H35 H 0.1551 0.2025 0.7766 0.039 Uiso 1 1 calc R . .
C36 C 0.0161(4) 0.21925(16) 0.7693(3) 0.0365(10) Uani 1 1 d . . .
H36 H 0.0093 0.2497 0.7303 0.044 Uiso 1 1 calc R . .
C37 C -0.0609(3) 0.20318(15) 0.7986(3) 0.0277(8) Uani 1 1 d . . .
C38 C -0.0510(3) 0.15880(16) 0.8560(3) 0.0301(8) Uani 1 1 d . . .
H38 H -0.1035 0.1476 0.8763 0.036 Uiso 1 1 calc R . .
C39 C 0.0364(3) 0.13091(15) 0.8834(3) 0.0272(8) Uani 1 1 d . . .
H39 H 0.0442 0.1008 0.9234 0.033 Uiso 1 1 calc R . .
C40 C -0.2225(4) 0.2209(2) 0.7999(5) 0.0557(15) Uani 1 1 d . . .
H40A H -0.2477 0.1861 0.7760 0.084 Uiso 1 1 calc R . .
H40B H -0.2746 0.2470 0.7747 0.084 Uiso 1 1 calc R . .
H40C H -0.2005 0.2211 0.8707 0.084 Uiso 1 1 calc R . .
C41 C 0.7406(9) 0.0890(5) 0.6653(9) 0.046(3) Uani 0.446(5) 1 d P . .
H41A H 0.7969 0.1135 0.6819 0.055 Uiso 0.446(5) 1 calc PR . .
H41B H 0.7538 0.0601 0.6266 0.055 Uiso 0.446(5) 1 calc PR . .
Cl3 Cl 0.6353(3) 0.12193(14) 0.5968(3) 0.0605(11) Uani 0.446(5) 1 d P . .
Cl4 Cl 0.7291(2) 0.06332(12) 0.7725(2) 0.0526(10) Uani 0.446(5) 1 d P . .
N1 N 0.2021(2) 0.11748(12) 0.8814(2) 0.0226(6) Uani 1 1 d . . .
O5 O 0.4025(2) 0.09311(12) 1.2749(2) 0.0378(7) Uani 1 1 d . . .
O6 O -0.1423(2) 0.23353(13) 0.7685(2) 0.0390(7) Uani 1 1 d . . .
S1 S 0.47101(7) 0.01671(4) 0.63365(7) 0.0305(3) Uani 1 1 d . . .
Al1 Al 0.8638(4) 0.1481(2) 0.2258(4) 0.0228(7) Uani 0.630(2) 1 d PDU A 1
O1 O 0.9101(5) 0.2097(2) 0.2261(5) 0.0425(11) Uani 0.630(2) 1 d PDU A 1
C1 C 0.9177(5) 0.2528(3) 0.1738(5) 0.0395(12) Uani 0.630(2) 1 d PDU A 1
C2 C 0.8147(6) 0.2757(3) 0.1244(7) 0.0458(14) Uani 0.630(2) 1 d PDU A 1
C3 C 0.9848(6) 0.2924(3) 0.2481(6) 0.0518(15) Uani 0.630(2) 1 d PDU A 1
C4 C 0.9644(5) 0.2387(3) 0.0992(5) 0.0451(14) Uani 0.630(2) 1 d PDU A 1
F1 F 0.8136(7) 0.3272(3) 0.1111(6) 0.0621(19) Uani 0.630(2) 1 d PDU A 1
F2 F 0.7565(5) 0.2639(3) 0.1756(6) 0.0556(15) Uani 0.630(2) 1 d PDU A 1
F3 F 0.7713(8) 0.2537(4) 0.0362(6) 0.048(2) Uani 0.630(2) 1 d PDU A 1
F4 F 1.0178(5) 0.3305(2) 0.2055(6) 0.0716(18) Uani 0.630(2) 1 d PDU A 1
F5 F 1.0618(7) 0.2668(4) 0.3088(8) 0.066(2) Uani 0.630(2) 1 d PDU A 1
F6 F 0.9353(6) 0.3154(2) 0.2992(6) 0.0687(19) Uani 0.630(2) 1 d PDU A 1
F7 F 0.9510(5) 0.2750(2) 0.0297(4) 0.0585(14) Uani 0.630(2) 1 d PDU A 1
F8 F 0.9259(4) 0.19360(19) 0.0535(4) 0.0451(11) Uani 0.630(2) 1 d PDU A 1
F9 F 1.0605(4) 0.2300(3) 0.1372(5) 0.0607(14) Uani 0.630(2) 1 d PDU A 1
O2 O 0.9276(3) 0.10121(18) 0.1870(4) 0.0373(9) Uani 0.630(2) 1 d PDU A 1
C5 C 1.0046(5) 0.0676(2) 0.2069(5) 0.0377(12) Uani 0.630(2) 1 d PDU A 1
C6 C 1.0134(5) 0.0325(3) 0.2947(5) 0.0479(14) Uani 0.630(2) 1 d PDU A 1
C7 C 0.9845(5) 0.0321(3) 0.1162(5) 0.0494(14) Uani 0.630(2) 1 d PDU A 1
C8 C 1.1011(5) 0.0977(3) 0.2244(6) 0.0474(14) Uani 0.630(2) 1 d PDU A 1
F10 F 1.0653(4) -0.0111(2) 0.2974(5) 0.0652(14) Uani 0.630(2) 1 d PDU A 1
F11 F 0.9255(4) 0.0190(2) 0.2974(4) 0.0540(12) Uani 0.630(2) 1 d PDU A 1
F12 F 1.0575(4) 0.0593(2) 0.3774(4) 0.0590(12) Uani 0.630(2) 1 d PDU A 1
F13 F 1.0647(4) 0.0065(2) 0.1158(4) 0.0652(13) Uani 0.630(2) 1 d PDU A 1
F14 F 0.9527(4) 0.0602(2) 0.0345(4) 0.0547(12) Uani 0.630(2) 1 d PDU A 1
F15 F 0.9166(4) -0.0033(2) 0.1131(5) 0.0624(15) Uani 0.630(2) 1 d PDU A 1
F16 F 1.1797(6) 0.0673(3) 0.2648(8) 0.0596(19) Uani 0.630(2) 1 d PDU A 1
F17 F 1.1056(4) 0.1390(2) 0.2826(5) 0.0572(13) Uani 0.630(2) 1 d PDU A 1
F18 F 1.1063(4) 0.1162(2) 0.1408(4) 0.0570(12) Uani 0.630(2) 1 d PDU A 1
O3 O 0.8688(4) 0.1316(2) 0.3417(4) 0.0489(11) Uani 0.630(2) 1 d PDU A 1
C9 C 0.8624(6) 0.1468(3) 0.4269(6) 0.0623(14) Uani 0.630(2) 1 d PDU A 1
C10 C 0.8832(7) 0.0990(3) 0.4928(6) 0.0706(17) Uani 0.630(2) 1 d PDU A 1
C11 C 0.7627(7) 0.1698(3) 0.4169(6) 0.0741(17) Uani 0.630(2) 1 d PDU A 1
C12 C 0.9440(7) 0.1874(4) 0.4732(6) 0.0802(18) Uani 0.630(2) 1 d PDU A 1
F19 F 0.8634(6) 0.1089(3) 0.5744(5) 0.0926(18) Uani 0.630(2) 1 d PDU A 1
F20 F 0.8299(5) 0.0580(2) 0.4502(5) 0.0828(17) Uani 0.630(2) 1 d PDU A 1
F21 F 0.9737(5) 0.0811(3) 0.5174(5) 0.0957(18) Uani 0.630(2) 1 d PDU A 1
F22 F 0.7638(6) 0.1979(3) 0.4954(6) 0.0952(19) Uani 0.630(2) 1 d PDU A 1
F23 F 0.7386(6) 0.2024(3) 0.3414(5) 0.0898(17) Uani 0.630(2) 1 d PDU A 1
F24 F 0.6933(5) 0.1331(3) 0.4009(5) 0.0845(16) Uani 0.630(2) 1 d PDU A 1
F25 F 0.9630(7) 0.1938(4) 0.5684(5) 0.113(2) Uani 0.630(2) 1 d PDU A 1
F26 F 1.0277(5) 0.1715(3) 0.4611(6) 0.104(2) Uani 0.630(2) 1 d PDU A 1
F27 F 0.9220(7) 0.2343(3) 0.4374(6) 0.109(2) Uani 0.630(2) 1 d PDU A 1
O4 O 0.7450(4) 0.1479(2) 0.1473(4) 0.0384(11) Uani 0.630(2) 1 d PDU A 1
C13 C 0.6673(5) 0.1216(3) 0.0875(5) 0.0358(12) Uani 0.630(2) 1 d PDU A 1
C14 C 0.6467(6) 0.0710(3) 0.1347(6) 0.0439(14) Uani 0.630(2) 1 d PDU A 1
C15 C 0.6745(6) 0.1097(3) -0.0113(5) 0.0386(13) Uani 0.630(2) 1 d PDU A 1
C16 C 0.5784(6) 0.1608(3) 0.0734(6) 0.0453(14) Uani 0.630(2) 1 d PDU A 1
F28 F 0.5874(6) 0.0381(3) 0.0692(6) 0.0510(17) Uani 0.630(2) 1 d PDU A 1
F29 F 0.7308(5) 0.0453(3) 0.1771(5) 0.0568(19) Uani 0.630(2) 1 d PDU A 1
F30 F 0.6094(4) 0.0813(3) 0.2036(4) 0.0597(15) Uani 0.630(2) 1 d PDU A 1
F31 F 0.5857(5) 0.1021(2) -0.0809(5) 0.0447(14) Uani 0.630(2) 1 d PDU A 1
F32 F 0.7193(4) 0.1467(3) -0.0432(5) 0.0475(15) Uani 0.630(2) 1 d PDU A 1
F33 F 0.7231(5) 0.0646(2) -0.0140(6) 0.0500(15) Uani 0.630(2) 1 d PDU A 1
F34 F 0.4945(5) 0.1358(4) 0.0471(5) 0.0493(16) Uani 0.630(2) 1 d PDU A 1
F35 F 0.5934(6) 0.1853(3) 0.1567(5) 0.0632(17) Uani 0.630(2) 1 d PDU A 1
F36 F 0.5788(5) 0.1968(2) 0.0079(4) 0.0445(14) Uani 0.630(2) 1 d PDU A 1
Al1' Al 0.8648(9) 0.1497(5) 0.2246(9) 0.0332(15) Uani 0.370(2) 1 d PDU A 2
O1' O 0.9216(8) 0.2061(3) 0.2051(8) 0.0434(15) Uani 0.370(2) 1 d PDU A 2
C1' C 0.9193(8) 0.2545(4) 0.1694(7) 0.0446(17) Uani 0.370(2) 1 d PDU A 2
C2' C 0.8151(8) 0.2764(5) 0.1202(9) 0.0462(18) Uani 0.370(2) 1 d PDU A 2
C3' C 0.9729(9) 0.2928(4) 0.2542(9) 0.0501(18) Uani 0.370(2) 1 d PDU A 2
C4' C 0.9722(8) 0.2560(4) 0.0942(8) 0.0468(18) Uani 0.370(2) 1 d PDU A 2
F1' F 0.8210(12) 0.3257(4) 0.0845(9) 0.054(2) Uani 0.370(2) 1 d PDU A 2
F2' F 0.7662(8) 0.2824(4) 0.1812(9) 0.047(2) Uani 0.370(2) 1 d PDU A 2
F3' F 0.7630(12) 0.2482(7) 0.0440(10) 0.040(2) Uani 0.370(2) 1 d PDU A 2
F4' F 0.9888(8) 0.3393(3) 0.2205(9) 0.053(2) Uani 0.370(2) 1 d PDU A 2
F5' F 1.0596(11) 0.2747(6) 0.3083(14) 0.060(3) Uani 0.370(2) 1 d PDU A 2
F6' F 0.9180(10) 0.3002(4) 0.3103(9) 0.056(2) Uani 0.370(2) 1 d PDU A 2
F7' F 0.9511(8) 0.2991(3) 0.0400(7) 0.0534(19) Uani 0.370(2) 1 d PDU A 2
F8' F 0.9427(7) 0.2150(4) 0.0331(7) 0.054(2) Uani 0.370(2) 1 d PDU A 2
F9' F 1.0680(6) 0.2529(3) 0.1347(8) 0.0478(19) Uani 0.370(2) 1 d PDU A 2
O2' O 0.9424(6) 0.0978(3) 0.2398(7) 0.0396(13) Uani 0.370(2) 1 d PDU A 2
C5' C 1.0149(7) 0.0711(3) 0.2213(6) 0.0414(16) Uani 0.370(2) 1 d PDU A 2
C6' C 1.0314(7) 0.0188(4) 0.2772(7) 0.0441(18) Uani 0.370(2) 1 d PDU A 2
C7' C 0.9851(7) 0.0598(4) 0.1124(7) 0.0453(17) Uani 0.370(2) 1 d PDU A 2
C8' C 1.1100(7) 0.1039(4) 0.2549(8) 0.0451(18) Uani 0.370(2) 1 d PDU A 2
F10' F 1.0827(6) -0.0152(3) 0.2456(7) 0.0540(18) Uani 0.370(2) 1 d PDU A 2
F11' F 0.9458(6) -0.0033(3) 0.2703(7) 0.0501(18) Uani 0.370(2) 1 d PDU A 2
F12' F 1.0795(6) 0.0269(3) 0.3721(5) 0.0512(17) Uani 0.370(2) 1 d PDU A 2
F13' F 1.0610(5) 0.0456(3) 0.0864(6) 0.0515(16) Uani 0.370(2) 1 d PDU A 2
F14' F 0.9423(6) 0.1012(3) 0.0611(6) 0.0525(17) Uani 0.370(2) 1 d PDU A 2
F15' F 0.9191(6) 0.0206(4) 0.0869(7) 0.0561(19) Uani 0.370(2) 1 d PDU A 2
F16' F 1.1895(9) 0.0748(5) 0.2636(13) 0.050(2) Uani 0.370(2) 1 d PDU A 2
F17' F 1.1248(7) 0.1262(3) 0.3403(7) 0.058(2) Uani 0.370(2) 1 d PDU A 2
F18' F 1.1085(6) 0.1414(3) 0.1902(7) 0.0496(17) Uani 0.370(2) 1 d PDU A 2
O3' O 0.8325(7) 0.1546(4) 0.3263(6) 0.0565(14) Uani 0.370(2) 1 d PDU A 2
C9' C 0.8558(7) 0.1505(4) 0.4217(8) 0.0654(17) Uani 0.370(2) 1 d PDU A 2
C10' C 0.8191(9) 0.0978(4) 0.4442(8) 0.075(2) Uani 0.370(2) 1 d PDU A 2
C11' C 0.8068(8) 0.1970(4) 0.4529(8) 0.0749(19) Uani 0.370(2) 1 d PDU A 2
C12' C 0.9669(8) 0.1560(5) 0.4696(8) 0.075(2) Uani 0.370(2) 1 d PDU A 2
F19' F 0.8590(10) 0.0824(5) 0.5337(8) 0.093(3) Uani 0.370(2) 1 d PDU A 2
F20' F 0.8360(9) 0.0588(4) 0.3882(8) 0.080(2) Uani 0.370(2) 1 d PDU A 2
F21' F 0.7208(7) 0.0982(5) 0.4220(8) 0.087(2) Uani 0.370(2) 1 d PDU A 2
F22' F 0.8103(10) 0.1908(5) 0.5436(7) 0.092(2) Uani 0.370(2) 1 d PDU A 2
F23' F 0.7113(7) 0.2017(4) 0.3975(8) 0.078(2) Uani 0.370(2) 1 d PDU A 2
F24' F 0.8521(8) 0.2414(3) 0.4406(9) 0.085(2) Uani 0.370(2) 1 d PDU A 2
F25' F 0.9942(9) 0.1688(5) 0.5644(7) 0.090(3) Uani 0.370(2) 1 d PDU A 2
F26' F 1.0045(8) 0.1951(4) 0.4297(8) 0.076(2) Uani 0.370(2) 1 d PDU A 2
F27' F 1.0131(9) 0.1110(4) 0.4670(8) 0.094(2) Uani 0.370(2) 1 d PDU A 2
O4' O 0.7590(6) 0.1421(4) 0.1287(7) 0.0403(14) Uani 0.370(2) 1 d PDU A 2
C13' C 0.6674(8) 0.1218(4) 0.0880(8) 0.0389(16) Uani 0.370(2) 1 d PDU A 2
C14' C 0.6575(9) 0.0696(4) 0.1363(9) 0.0444(18) Uani 0.370(2) 1 d PDU A 2
C15' C 0.6700(9) 0.1070(5) -0.0177(8) 0.0400(18) Uani 0.370(2) 1 d PDU A 2
C16' C 0.5858(8) 0.1589(5) 0.0789(9) 0.0454(18) Uani 0.370(2) 1 d PDU A 2
F28' F 0.5763(10) 0.0434(6) 0.0861(10) 0.056(3) Uani 0.370(2) 1 d PDU A 2
F29' F 0.7345(9) 0.0387(5) 0.1504(9) 0.048(2) Uani 0.370(2) 1 d PDU A 2
F30' F 0.6476(8) 0.0778(5) 0.2224(7) 0.060(2) Uani 0.370(2) 1 d PDU A 2
F31' F 0.5894(8) 0.0863(4) -0.0713(10) 0.051(2) Uani 0.370(2) 1 d PDU A 2
F32' F 0.6912(8) 0.1488(5) -0.0590(9) 0.052(3) Uani 0.370(2) 1 d PDU A 2
F33' F 0.7443(8) 0.0728(5) -0.0009(10) 0.055(2) Uani 0.370(2) 1 d PDU A 2
F34' F 0.4953(9) 0.1394(6) 0.0247(9) 0.050(2) Uani 0.370(2) 1 d PDU A 2
F35' F 0.5707(9) 0.1718(5) 0.1613(8) 0.060(3) Uani 0.370(2) 1 d PDU A 2
F36' F 0.5914(10) 0.2045(4) 0.0353(9) 0.057(2) Uani 0.370(2) 1 d PDU A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 '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
C17 C17 C18 128.0(5) 3_656
C17 C17 S1 121.7(4) 3_656
C18 C17 S1 110.3(3) .
C19 C18 C17 113.2(4) .
C18 C19 C20 114.2(4) .
C21 C20 C19 128.2(3) .
C21 C20 S1 121.9(3) .
C19 C20 S1 109.8(3) .
C20 C21 C22 122.2(3) .
C20 C21 C26 121.1(3) .
C22 C21 C26 116.7(3) .
C23 C22 C21 122.8(3) .
C22 C23 C24 119.9(3) .
N1 C24 C25 121.2(3) .
N1 C24 C23 120.5(3) .
C25 C24 C23 118.3(3) .
C26 C25 C24 121.0(3) .
C25 C26 C21 121.2(3) .
C28 C27 C32 120.7(4) .
C28 C27 N1 119.3(3) .
C32 C27 N1 120.0(3) .
C27 C28 C29 120.1(3) .
C28 C29 C30 119.5(4) .
O5 C30 C31 115.2(4) .
O5 C30 C29 124.6(4) .
C31 C30 C29 120.2(4) .
C30 C31 C32 120.1(4) .
C31 C32 C27 119.4(4) .
C35 C34 C39 120.4(4) .
C35 C34 N1 120.5(3) .
C39 C34 N1 119.2(3) .
C34 C35 C36 120.0(4) .
C35 C36 C37 120.2(4) .
O6 C37 C36 115.7(4) .
O6 C37 C38 124.3(4) .
C36 C37 C38 120.0(4) .
C39 C38 C37 119.3(4) .
C34 C39 C38 120.0(3) .
Cl3 C41 Cl4 111.6(6) .
C24 N1 C27 122.3(3) .
C24 N1 C34 120.5(3) .
C27 N1 C34 117.1(3) .
C30 O5 C33 117.2(4) .
C37 O6 C40 118.8(4) .
C20 S1 C17 92.45(18) .
O1 Al1 O4 108.0(4) .
O1 Al1 O2 112.7(4) .
O4 Al1 O2 107.7(4) .
O1 Al1 O3 109.6(4) .
O4 Al1 O3 111.0(4) .
O2 Al1 O3 107.9(4) .
C1 O1 Al1 147.6(6) .
O1 C1 C4 110.9(5) .
O1 C1 C2 108.7(6) .
C4 C1 C2 110.4(6) .
O1 C1 C3 106.0(6) .
C4 C1 C3 109.5(5) .
C2 C1 C3 111.2(5) .
F1 C2 F2 109.0(7) .
F1 C2 F3 106.8(7) .
F2 C2 F3 105.5(7) .
F1 C2 C1 114.0(7) .
F2 C2 C1 110.2(6) .
F3 C2 C1 111.0(7) .
F4 C3 F6 106.9(7) .
F4 C3 F5 108.6(8) .
F6 C3 F5 108.9(8) .
F4 C3 C1 112.4(7) .
F6 C3 C1 110.5(6) .
F5 C3 C1 109.4(7) .
F9 C4 F7 107.2(6) .
F9 C4 F8 105.4(6) .
F7 C4 F8 106.1(6) .
F9 C4 C1 113.4(6) .
F7 C4 C1 113.6(6) .
F8 C4 C1 110.5(6) .
C5 O2 Al1 149.4(5) .
O2 C5 C6 112.2(5) .
O2 C5 C8 110.8(5) .
C6 C5 C8 109.6(5) .
O2 C5 C7 106.2(5) .
C6 C5 C7 108.6(5) .
C8 C5 C7 109.2(5) .
F11 C6 F10 108.5(6) .
F11 C6 F12 105.7(6) .
F10 C6 F12 107.7(6) .
F11 C6 C5 111.4(5) .
F10 C6 C5 113.3(6) .
F12 C6 C5 109.9(6) .
F15 C7 F13 107.8(6) .
F15 C7 F14 107.8(6) .
F13 C7 F14 107.2(6) .
F15 C7 C5 110.3(6) .
F13 C7 C5 112.1(6) .
F14 C7 C5 111.4(6) .
F16 C8 F18 107.9(7) .
F16 C8 F17 108.7(7) .
F18 C8 F17 107.5(6) .
F16 C8 C5 112.0(7) .
F18 C8 C5 110.5(6) .
F17 C8 C5 110.1(6) .
C9 O3 Al1 148.5(6) .
O3 C9 C11 112.5(6) .
O3 C9 C10 107.4(6) .
C11 C9 C10 110.4(6) .
O3 C9 C12 108.7(6) .
C11 C9 C12 110.3(6) .
C10 C9 C12 107.3(6) .
F21 C10 F20 103.0(7) .
F21 C10 F19 108.1(7) .
F20 C10 F19 107.7(8) .
F21 C10 C9 114.6(7) .
F20 C10 C9 111.8(7) .
F19 C10 C9 111.1(7) .
F24 C11 F23 108.7(8) .
F24 C11 F22 108.3(8) .
F23 C11 F22 107.6(7) .
F24 C11 C9 112.5(7) .
F23 C11 C9 107.1(7) .
F22 C11 C9 112.5(7) .
F27 C12 F25 104.3(8) .
F27 C12 F26 109.3(9) .
F25 C12 F26 107.2(8) .
F27 C12 C9 112.9(7) .
F25 C12 C9 113.5(8) .
F26 C12 C9 109.3(7) .
C13 O4 Al1 149.9(5) .
O4 C13 C15 114.2(6) .
O4 C13 C14 111.6(6) .
C15 C13 C14 110.4(5) .
O4 C13 C16 103.5(5) .
C15 C13 C16 108.3(5) .
C14 C13 C16 108.4(5) .
F30 C14 F29 106.6(7) .
F30 C14 F28 110.1(7) .
F29 C14 F28 106.9(7) .
F30 C14 C13 111.5(6) .
F29 C14 C13 109.6(6) .
F28 C14 C13 111.9(7) .
F32 C15 F33 105.8(7) .
F32 C15 F31 106.8(7) .
F33 C15 F31 103.1(6) .
F32 C15 C13 113.4(6) .
F33 C15 C13 113.7(6) .
F31 C15 C13 113.2(6) .
F34 C16 F35 110.4(7) .
F34 C16 F36 110.6(7) .
F35 C16 F36 107.8(7) .
F34 C16 C13 111.3(7) .
F35 C16 C13 107.6(6) .
F36 C16 C13 109.1(6) .
O2' Al1' O4' 112.9(8) .
O2' Al1' O3' 107.7(7) .
O4' Al1' O3' 107.1(7) .
O2' Al1' O1' 109.7(7) .
O4' Al1' O1' 107.6(7) .
O3' Al1' O1' 111.7(8) .
C1' O1' Al1' 151.9(9) .
O1' C1' C2' 114.1(8) .
O1' C1' C4' 110.4(8) .
C2' C1' C4' 107.4(7) .
O1' C1' C3' 108.9(8) .
C2' C1' C3' 107.1(7) .
C4' C1' C3' 108.8(7) .
F2' C2' F3' 110.5(10) .
F2' C2' F1' 105.5(9) .
F3' C2' F1' 105.2(10) .
F2' C2' C1' 112.7(9) .
F3' C2' C1' 112.9(10) .
F1' C2' C1' 109.4(9) .
F5' C3' F4' 106.6(10) .
F5' C3' F6' 108.7(11) .
F4' C3' F6' 108.4(9) .
F5' C3' C1' 112.1(10) .
F4' C3' C1' 111.1(9) .
F6' C3' C1' 109.8(8) .
F9' C4' F7' 108.3(9) .
F9' C4' F8' 107.8(8) .
F7' C4' F8' 106.5(9) .
F9' C4' C1' 112.2(8) .
F7' C4' C1' 112.2(8) .
F8' C4' C1' 109.6(8) .
C5' O2' Al1' 152.6(8) .
O2' C5' C7' 109.7(7) .
O2' C5' C6' 108.7(7) .
C7' C5' C6' 109.4(7) .
O2' C5' C8' 109.4(7) .
C7' C5' C8' 110.0(7) .
C6' C5' C8' 109.7(7) .
F10' C6' F11' 108.4(8) .
F10' C6' F12' 107.8(8) .
F11' C6' F12' 106.6(8) .
F10' C6' C5' 112.6(8) .
F11' C6' C5' 110.6(8) .
F12' C6' C5' 110.6(7) .
F14' C7' F13' 109.1(8) .
F14' C7' F15' 106.3(8) .
F13' C7' F15' 107.3(8) .
F14' C7' C5' 111.0(8) .
F13' C7' C5' 112.3(8) .
F15' C7' C5' 110.6(8) .
F17' C8' F16' 106.7(10) .
F17' C8' F18' 108.8(9) .
F16' C8' F18' 105.6(9) .
F17' C8' C5' 112.2(8) .
F16' C8' C5' 112.1(9) .
F18' C8' C5' 111.1(7) .
C9' O3' Al1' 149.8(9) .
O3' C9' C10' 108.4(8) .
O3' C9' C11' 105.9(8) .
C10' C9' C11' 112.8(8) .
O3' C9' C12' 109.4(8) .
C10' C9' C12' 111.9(7) .
C11' C9' C12' 108.2(7) .
F19' C10' F21' 108.6(10) .
F19' C10' F20' 106.2(10) .
F21' C10' F20' 104.5(10) .
F19' C10' C9' 114.5(10) .
F21' C10' C9' 111.1(9) .
F20' C10' C9' 111.3(9) .
F22' C11' F24' 112.2(10) .
F22' C11' F23' 107.4(10) .
F24' C11' F23' 106.8(9) .
F22' C11' C9' 110.2(9) .
F24' C11' C9' 108.4(8) .
F23' C11' C9' 111.9(9) .
F27' C12' F25' 105.1(9) .
F27' C12' F26' 109.9(10) .
F25' C12' F26' 104.3(9) .
F27' C12' C9' 111.5(9) .
F25' C12' C9' 113.1(9) .
F26' C12' C9' 112.4(8) .
C13' O4' Al1' 151.3(9) .
O4' C13' C16' 115.3(8) .
O4' C13' C14' 110.7(8) .
C16' C13' C14' 113.4(8) .
O4' C13' C15' 100.2(7) .
C16' C13' C15' 109.9(8) .
C14' C13' C15' 106.2(7) .
F29' C14' F30' 107.3(10) .
F29' C14' F28' 109.0(10) .
F30' C14' F28' 104.2(10) .
F29' C14' C13' 112.5(9) .
F30' C14' C13' 111.1(9) .
F28' C14' C13' 112.2(10) .
F31' C15' F32' 110.9(10) .
F31' C15' F33' 110.7(10) .
F32' C15' F33' 108.3(10) .
F31' C15' C13' 112.1(9) .
F32' C15' C13' 109.9(9) .
F33' C15' C13' 104.6(9) .
F35' C16' F36' 105.9(10) .
F35' C16' F34' 101.4(9) .
F36' C16' F34' 103.6(10) .
F35' C16' C13' 116.2(9) .
F36' C16' C13' 114.8(9) .
F34' C16' C13' 113.3(10) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C17 C17 1.402(7) 3_656
C17 C18 1.405(5) .
C17 S1 1.733(4) .
C18 C19 1.373(6) .
C19 C20 1.405(6) .
C20 C21 1.402(5) .
C20 S1 1.731(4) .
C21 C22 1.419(5) .
C21 C26 1.433(5) .
C22 C23 1.348(5) .
C23 C24 1.437(5) .
C24 N1 1.358(5) .
C24 C25 1.413(5) .
C25 C26 1.362(5) .
C27 C28 1.383(5) .
C27 C32 1.390(5) .
C27 N1 1.437(5) .
C28 C29 1.387(6) .
C29 C30 1.398(6) .
C30 O5 1.360(5) .
C30 C31 1.388(6) .
C31 C32 1.390(6) .
C33 O5 1.424(6) .
C34 C35 1.375(5) .
C34 C39 1.386(5) .
C34 N1 1.440(5) .
C35 C36 1.378(6) .
C36 C37 1.386(6) .
C37 O6 1.355(5) .
C37 C38 1.390(6) .
C38 C39 1.389(6) .
C40 O6 1.426(6) .
C41 Cl3 1.735(13) .
C41 Cl4 1.766(12) .
Al1 O1 1.708(7) .
Al1 O4 1.720(6) .
Al1 O2 1.722(7) .
Al1 O3 1.732(7) .
O1 C1 1.366(8) .
C1 C4 1.513(9) .
C1 C2 1.538(9) .
C1 C3 1.564(9) .
C2 F1 1.329(8) .
C2 F2 1.340(9) .
C2 F3 1.356(9) .
C3 F4 1.328(9) .
C3 F6 1.336(9) .
C3 F5 1.341(9) .
C4 F9 1.333(8) .
C4 F7 1.344(8) .
C4 F8 1.354(8) .
O2 C5 1.358(7) .
C5 C6 1.538(9) .
C5 C8 1.540(8) .
C5 C7 1.556(9) .
C6 F11 1.334(8) .
C6 F10 1.337(8) .
C6 F12 1.353(8) .
C7 F15 1.325(8) .
C7 F13 1.335(8) .
C7 F14 1.339(8) .
C8 F16 1.340(8) .
C8 F18 1.343(8) .
C8 F17 1.343(8) .
O3 C9 1.344(9) .
C9 C11 1.519(10) .
C9 C10 1.523(10) .
C9 C12 1.546(11) .
C10 F21 1.320(9) .
C10 F20 1.324(10) .
C10 F19 1.347(10) .
C11 F24 1.335(10) .
C11 F23 1.335(9) .
C11 F22 1.354(9) .
C12 F27 1.303(10) .
C12 F25 1.341(10) .
C12 F26 1.348(10) .
O4 C13 1.351(8) .
C13 C15 1.521(9) .
C13 C14 1.542(8) .
C13 C16 1.589(9) .
C14 F30 1.325(9) .
C14 F29 1.338(8) .
C14 F28 1.346(8) .
C15 F32 1.319(8) .
C15 F33 1.355(8) .
C15 F31 1.362(8) .
C16 F34 1.311(8) .
C16 F35 1.324(9) .
C16 F36 1.331(9) .
Al1' O2' 1.702(11) .
Al1' O4' 1.709(11) .
Al1' O3' 1.715(12) .
Al1' O1' 1.728(11) .
O1' C1' 1.338(11) .
C1' C2' 1.542(11) .
C1' C4' 1.544(11) .
C1' C3' 1.567(11) .
C2' F2' 1.326(11) .
C2' F3' 1.330(11) .
C2' F1' 1.377(11) .
C3' F5' 1.325(11) .
C3' F4' 1.334(11) .
C3' F6' 1.338(11) .
C4' F9' 1.317(11) .
C4' F7' 1.332(10) .
C4' F8' 1.348(10) .
O2' C5' 1.356(10) .
C5' C7' 1.538(11) .
C5' C6' 1.541(11) .
C5' C8' 1.544(11) .
C6' F10' 1.324(10) .
C6' F11' 1.335(10) .
C6' F12' 1.349(10) .
C7' F14' 1.325(10) .
C7' F13' 1.331(10) .
C7' F15' 1.348(11) .
C8' F17' 1.328(11) .
C8' F16' 1.341(11) .
C8' F18' 1.343(10) .
O3' C9' 1.330(11) .
C9' C10' 1.522(12) .
C9' C11' 1.530(12) .
C9' C12' 1.532(12) .
C10' F19' 1.307(11) .
C10' F21' 1.350(12) .
C10' F20' 1.364(12) .
C11' F22' 1.327(11) .
C11' F24' 1.352(12) .
C11' F23' 1.354(11) .
C12' F27' 1.335(11) .
C12' F25' 1.354(11) .
C12' F26' 1.361(12) .
O4' C13' 1.361(11) .
C13' C16' 1.486(11) .
C13' C14' 1.538(11) .
C13' C15' 1.610(11) .
C14' F29' 1.325(11) .
C14' F30' 1.336(11) .
C14' F28' 1.340(11) .
C15' F31' 1.283(11) .
C15' F32' 1.312(11) .
C15' F33' 1.343(11) .
C16' F35' 1.341(11) .
C16' F36' 1.343(11) .
C16' F34' 1.378(11) .
