#------------------------------------------------------------------------------
#$Date: 2016-10-08 00:50:39 +0300 (Sat, 08 Oct 2016) $
#$Revision: 187024 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/35/1543568.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_1543568
loop_
_publ_author_name
'Su, Yuanting'
'Wang, Xingyong'
'Wang, Lei'
'Zhang, Zaichao'
'Wang, Xinping'
'Song, You'
'Power, Philip P.'
_publ_section_title
;
 Thermally controlling the singlet--triplet energy gap of a diradical in
 the solid state
;
_journal_issue                   10
_journal_name_full               'Chem. Sci.'
_journal_page_first              6514
_journal_paper_doi               10.1039/C6SC01825D
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C46 H40 N2, 2(C16 Al F36 O4)'
_chemical_formula_sum            'C78 H40 Al2 F72 N2 O8'
_chemical_formula_weight         2555.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_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
_audit_update_record
;
2015-10-09 deposited with the CCDC.
2016-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.7830(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.4037(17)
_cell_length_b                   14.1343(13)
_cell_length_c                   20.914(2)
_cell_measurement_reflns_used    7515
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.83
_cell_measurement_theta_min      2.40
_cell_volume                     4777.3(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      200(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'APEX2 CCD detector'
_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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42936
_diffrn_reflns_theta_full        27.64
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.9354
_exptl_absorpt_correction_T_min  0.9192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2011)'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1246
_refine_ls_number_reflns         11027
_refine_ls_number_restraints     2366
_refine_ls_restrained_S_all      1.266
_refine_ls_R_factor_all          0.1298
_refine_ls_R_factor_gt           0.0905
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0798P)²+8.2056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2169
_refine_ls_wR_factor_ref         0.2438
_reflns_number_gt                6880
_reflns_number_total             11027
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6sc01825d2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1543568--1543569.cif.
;
_cod_original_cell_volume        4777.2(8)
_cod_original_sg_symbol_Hall     '-P 2ybc  '
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               1543568
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 0.2405(3) 0.2056(5) 0.2452(3) 0.0293(15) Uani 0.596(4) 1 d PDU A 1
O1 O 0.1864(7) 0.1157(7) 0.1933(5) 0.063(2) Uani 0.596(4) 1 d PDU A 1
C1 C 0.1630(5) 0.0649(6) 0.1367(5) 0.055(3) Uani 0.596(4) 1 d PDU A 1
C2 C 0.1139(6) 0.1275(8) 0.0731(5) 0.088(3) Uani 0.596(4) 1 d PDU A 1
C3 C 0.1072(6) -0.0182(7) 0.1423(6) 0.089(3) Uani 0.596(4) 1 d PDU A 1
C4 C 0.2379(7) 0.0189(7) 0.1243(6) 0.099(3) Uani 0.596(4) 1 d PDU A 1
F1 F 0.0678(11) 0.0664(13) 0.0224(6) 0.196(9) Uani 0.596(4) 1 d PDU A 1
F2 F 0.0620(7) 0.1838(9) 0.0914(9) 0.134(4) Uani 0.596(4) 1 d PDU A 1
F3 F 0.1617(6) 0.1805(6) 0.0531(4) 0.106(3) Uani 0.596(4) 1 d PDU A 1
F4 F 0.1068(8) -0.0867(8) 0.0942(7) 0.137(5) Uani 0.596(4) 1 d PDU A 1
F5 F 0.1407(8) -0.0598(6) 0.2033(6) 0.114(3) Uani 0.596(4) 1 d PDU A 1
F6 F 0.0341(4) 0.0111(6) 0.1322(4) 0.110(2) Uani 0.596(4) 1 d PDU A 1
F7 F 0.2050(12) -0.0125(14) 0.0596(9) 0.248(8) Uani 0.596(4) 1 d PDU A 1
F8 F 0.2932(9) 0.0792(14) 0.1267(11) 0.205(8) Uani 0.596(4) 1 d PDU A 1
F9 F 0.2708(6) -0.0483(6) 0.1661(7) 0.161(5) Uani 0.596(4) 1 d PDU A 1
O2 O 0.1844(5) 0.2495(7) 0.2907(5) 0.059(2) Uani 0.596(4) 1 d PDU A 1
C5 C 0.1127(5) 0.2648(7) 0.2992(4) 0.057(3) Uani 0.596(4) 1 d PDU A 1
C6 C 0.0638(7) 0.3489(9) 0.2578(6) 0.099(4) Uani 0.596(4) 1 d PDU A 1
C7 C 0.0547(5) 0.1770(8) 0.2779(5) 0.072(3) Uani 0.596(4) 1 d PDU A 1
C8 C 0.1345(7) 0.2831(9) 0.3774(6) 0.091(4) Uani 0.596(4) 1 d PDU A 1
F10 F -0.0132(5) 0.3526(8) 0.2564(6) 0.136(4) Uani 0.596(4) 1 d PDU A 1
F11 F 0.0585(10) 0.3485(12) 0.1939(5) 0.142(6) Uani 0.596(4) 1 d PDU A 1
F12 F 0.1018(8) 0.4296(7) 0.2880(7) 0.145(4) Uani 0.596(4) 1 d PDU A 1
F13 F -0.0022(4) 0.1777(8) 0.3081(4) 0.105(3) Uani 0.596(4) 1 d PDU A 1
F14 F 0.0963(4) 0.0976(5) 0.2947(4) 0.093(2) Uani 0.596(4) 1 d PDU A 1
F15 F 0.0129(5) 0.1760(7) 0.2107(3) 0.098(3) Uani 0.596(4) 1 d PDU A 1
F16 F 0.0724(5) 0.3225(8) 0.3895(4) 0.124(3) Uani 0.596(4) 1 d PDU A 1
F17 F 0.2002(5) 0.3451(6) 0.4016(5) 0.092(2) Uani 0.596(4) 1 d PDU A 1
F18 F 0.1586(10) 0.1985(9) 0.4102(7) 0.151(6) Uani 0.596(4) 1 d PDU A 1
O3 O 0.2593(6) 0.2906(6) 0.1953(5) 0.063(3) Uani 0.596(4) 1 d PDU A 1
C9 C 0.3049(5) 0.3610(6) 0.1833(4) 0.055(2) Uani 0.596(4) 1 d PDU A 1
C10 C 0.3532(8) 0.4199(9) 0.2429(6) 0.118(5) Uani 0.596(4) 1 d PDU A 1
C11 C 0.2451(7) 0.4234(7) 0.1246(5) 0.098(3) Uani 0.596(4) 1 d PDU A 1
C12 C 0.3645(7) 0.3142(8) 0.1540(7) 0.110(4) Uani 0.596(4) 1 d PDU A 1
F19 F 0.3850(12) 0.4971(8) 0.2256(9) 0.162(7) Uani 0.596(4) 1 d PDU A 1
F20 F 0.3162(10) 0.4381(12) 0.2838(7) 0.197(7) Uani 0.596(4) 1 d PDU A 1
F21 F 0.4263(7) 0.3609(10) 0.2791(6) 0.183(7) Uani 0.596(4) 1 d PDU A 1
F22 F 0.2897(9) 0.4807(8) 0.0994(5) 0.156(4) Uani 0.596(4) 1 d PDU A 1
F23 F 0.1904(8) 0.3775(8) 0.0779(6) 0.183(6) Uani 0.596(4) 1 d PDU A 1
F24 F 0.2060(8) 0.4839(9) 0.1543(8) 0.189(6) Uani 0.596(4) 1 d PDU A 1
F25 F 0.4224(6) 0.3729(8) 0.1516(6) 0.158(4) Uani 0.596(4) 1 d PDU A 1
F26 F 0.3993(6) 0.2380(6) 0.1878(6) 0.131(3) Uani 0.596(4) 1 d PDU A 1
F27 F 0.3155(9) 0.2863(9) 0.0866(6) 0.167(5) Uani 0.596(4) 1 d PDU A 1
O4 O 0.3316(6) 0.1657(8) 0.3041(6) 0.078(3) Uani 0.596(4) 1 d PDU A 1
C13 C 0.3797(5) 0.1152(6) 0.3582(5) 0.061(3) Uani 0.596(4) 1 d PDU A 1
C14 C 0.4588(7) 0.0911(11) 0.3478(7) 0.142(4) Uani 0.596(4) 1 d PDU A 1
C15 C 0.3384(8) 0.0280(8) 0.3718(7) 0.134(5) Uani 0.596(4) 1 d PDU A 1
C16 C 0.4071(8) 0.1758(9) 0.4245(6) 0.129(5) Uani 0.596(4) 1 d PDU A 1
F28 F 0.5129(6) 0.0481(11) 0.3912(7) 0.221(7) Uani 0.596(4) 1 d PDU A 1
F29 F 0.4488(8) 0.0658(12) 0.2922(6) 0.190(5) Uani 0.596(4) 1 d PDU A 1
F30 F 0.4982(9) 0.1598(13) 0.3458(11) 0.226(7) Uani 0.596(4) 1 d PDU A 1
F31 F 0.3900(10) -0.0320(9) 0.4121(9) 0.252(9) Uani 0.596(4) 1 d PDU A 1
F32 F 0.2863(10) 0.0595(13) 0.4030(10) 0.222(7) Uani 0.596(4) 1 d PDU A 1
F33 F 0.2948(9) -0.0189(8) 0.3156(6) 0.187(7) Uani 0.596(4) 1 d PDU A 1
F34 F 0.4565(10) 0.1280(12) 0.4772(6) 0.204(7) Uani 0.596(4) 1 d PDU A 1
F35 F 0.4515(11) 0.2488(11) 0.4126(9) 0.219(8) Uani 0.596(4) 1 d PDU A 1
F36 F 0.3466(9) 0.2120(11) 0.4367(8) 0.204(8) Uani 0.596(4) 1 d PDU A 1
Al1' Al 0.2402(7) 0.2048(9) 0.2441(6) 0.054(4) Uani 0.404(4) 1 d PDU A 2
O1' O 0.1994(11) 0.1189(11) 0.1844(7) 0.084(5) Uani 0.404(4) 1 d PDU A 2
C1' C 0.1606(8) 0.0672(9) 0.1274(7) 0.070(5) Uani 0.404(4) 1 d PDU A 2
C2' C 0.0811(9) 0.1161(12) 0.0815(9) 0.114(6) Uani 0.404(4) 1 d PDU A 2
C3' C 0.1452(10) -0.0304(10) 0.1508(9) 0.119(6) Uani 0.404(4) 1 d PDU A 2
C4' C 0.2261(9) 0.0662(11) 0.0924(8) 0.116(6) Uani 0.404(4) 1 d PDU A 2
F1' F 0.0608(14) 0.0932(18) 0.0141(8) 0.140(7) Uani 0.404(4) 1 d PDU A 2
F2' F 0.0885(13) 0.2102(11) 0.0890(13) 0.170(10) Uani 0.404(4) 1 d PDU A 2
F3' F 0.0182(8) 0.0853(14) 0.1014(11) 0.226(8) Uani 0.404(4) 1 d PDU A 2
F4' F 0.0864(13) -0.0788(13) 0.1034(12) 0.190(11) Uani 0.404(4) 1 d PDU A 2
F5' F 0.1207(16) -0.0200(15) 0.2051(11) 0.192(10) Uani 0.404(4) 1 d PDU A 2
F6' F 0.2177(11) -0.0767(10) 0.1710(12) 0.217(10) Uani 0.404(4) 1 d PDU A 2
F7' F 0.2258(9) -0.0059(13) 0.0585(9) 0.152(6) Uani 0.404(4) 1 d PDU A 2
F8' F 0.3003(6) 0.0810(10) 0.1427(9) 0.101(5) Uani 0.404(4) 1 d PDU A 2
F9' F 0.2099(12) 0.1429(13) 0.0546(9) 0.188(9) Uani 0.404(4) 1 d PDU A 2
O2' O 0.1631(7) 0.2403(12) 0.2702(7) 0.073(4) Uani 0.404(4) 1 d PDU A 2
C5' C 0.1143(7) 0.2848(9) 0.2962(6) 0.065(4) Uani 0.404(4) 1 d PDU A 2
C6' C 0.0905(9) 0.3811(10) 0.2560(8) 0.087(5) Uani 0.404(4) 1 d PDU A 2
C7' C 0.0348(8) 0.2276(11) 0.2838(8) 0.111(6) Uani 0.404(4) 1 d PDU A 2
C8' C 0.1537(10) 0.3067(11) 0.3732(7) 0.103(6) Uani 0.404(4) 1 d PDU A 2
F10' F 0.0200(9) 0.4130(12) 0.2566(9) 0.133(5) Uani 0.404(4) 1 d PDU A 2
F11' F 0.0820(12) 0.3639(13) 0.1920(7) 0.096(5) Uani 0.404(4) 1 d PDU A 2
F12' F 0.1502(9) 0.4435(9) 0.2837(9) 0.119(5) Uani 0.404(4) 1 d PDU A 2
F13' F -0.0072(8) 0.2623(16) 0.3209(9) 0.177(7) Uani 0.404(4) 1 d PDU A 2
F14' F 0.0537(11) 0.1389(9) 0.3049(9) 0.140(7) Uani 0.404(4) 1 d PDU A 2
F15' F -0.0135(8) 0.2289(13) 0.2173(7) 0.154(7) Uani 0.404(4) 1 d PDU A 2
F16' F 0.1150(12) 0.3798(11) 0.3898(8) 0.170(7) Uani 0.404(4) 1 d PDU A 2
F17' F 0.2338(8) 0.3276(13) 0.3881(8) 0.151(7) Uani 0.404(4) 1 d PDU A 2
F18' F 0.1501(13) 0.2271(11) 0.4111(7) 0.097(5) Uani 0.404(4) 1 d PDU A 2
O3' O 0.2729(11) 0.2943(10) 0.2065(9) 0.083(5) Uani 0.404(4) 1 d PDU A 2
C9' C 0.2994(7) 0.3726(9) 0.1873(6) 0.068(4) Uani 0.404(4) 1 d PDU A 2
C10' C 0.3670(10) 0.4174(11) 0.2481(7) 0.122(7) Uani 0.404(4) 1 d PDU A 2
C11' C 0.2246(9) 0.4433(10) 0.1635(8) 0.132(7) Uani 0.404(4) 1 d PDU A 2
C12' C 0.3268(9) 0.3594(10) 0.1273(7) 0.110(5) Uani 0.404(4) 1 d PDU A 2
F19' F 0.3705(14) 0.5085(9) 0.2442(9) 0.124(8) Uani 0.404(4) 1 d PDU A 2
F20' F 0.3511(9) 0.3939(8) 0.3052(5) 0.092(4) Uani 0.404(4) 1 d PDU A 2
F21' F 0.4376(8) 0.3694(16) 0.2503(10) 0.184(8) Uani 0.404(4) 1 d PDU A 2
F22' F 0.2388(12) 0.5125(10) 0.1250(8) 0.153(7) Uani 0.404(4) 1 d PDU A 2
F23' F 0.1573(7) 0.3982(10) 0.1228(7) 0.144(6) Uani 0.404(4) 1 d PDU A 2
F24' F 0.2199(10) 0.4747(7) 0.2231(8) 0.142(5) Uani 0.404(4) 1 d PDU A 2
F25' F 0.3702(12) 0.4359(12) 0.1208(9) 0.167(6) Uani 0.404(4) 1 d PDU A 2
F26' F 0.3779(10) 0.2829(12) 0.1381(9) 0.136(6) Uani 0.404(4) 1 d PDU A 2
F27' F 0.2600(10) 0.3528(11) 0.0689(5) 0.120(5) Uani 0.404(4) 1 d PDU A 2
O4' O 0.3210(9) 0.1632(12) 0.3107(7) 0.087(5) Uani 0.404(4) 1 d PDU A 2
C13' C 0.3782(8) 0.1129(8) 0.3594(7) 0.087(5) Uani 0.404(4) 1 d PDU A 2
C14' C 0.3965(10) 0.0215(11) 0.3355(8) 0.136(5) Uani 0.404(4) 1 d PDU A 2
C15' C 0.3296(9) 0.0861(11) 0.4097(8) 0.127(7) Uani 0.404(4) 1 d PDU A 2
C16' C 0.4481(8) 0.1726(11) 0.4037(8) 0.119(6) Uani 0.404(4) 1 d PDU A 2
F28' F 0.4534(12) -0.0239(12) 0.3740(10) 0.218(8) Uani 0.404(4) 1 d PDU A 2
F29' F 0.4026(13) 0.0033(15) 0.2820(8) 0.190(7) Uani 0.404(4) 1 d PDU A 2
F30' F 0.3421(10) -0.0371(9) 0.3274(11) 0.175(7) Uani 0.404(4) 1 d PDU A 2
F31' F 0.3640(8) 0.0123(11) 0.4455(7) 0.146(6) Uani 0.404(4) 1 d PDU A 2
F32' F 0.2531(5) 0.0599(9) 0.3649(7) 0.116(5) Uani 0.404(4) 1 d PDU A 2
F33' F 0.3269(12) 0.1544(13) 0.4455(8) 0.162(8) Uani 0.404(4) 1 d PDU A 2
F34' F 0.4913(10) 0.1340(16) 0.4637(8) 0.191(11) Uani 0.404(4) 1 d PDU A 2
F35' F 0.4142(13) 0.2556(12) 0.4190(11) 0.166(8) Uani 0.404(4) 1 d PDU A 2
F36' F 0.4984(9) 0.2033(14) 0.3752(8) 0.155(7) Uani 0.404(4) 1 d PDU A 2
C17 C 0.9502(2) 0.0630(3) 0.5215(2) 0.0398(8) Uani 1 1 d . . .
C18 C 0.9662(3) -0.0296(3) 0.5461(3) 0.0628(14) Uani 1 1 d . . .
H18 H 0.9433 -0.0514 0.5781 0.075 Uiso 1 1 calc R . .
C19 C 1.0143(3) -0.0903(3) 0.5254(3) 0.0638(14) Uani 1 1 d . . .
H19 H 1.0235 -0.1526 0.5436 0.077 Uiso 1 1 calc R . .
C20 C 0.7913(2) 0.2444(3) 0.57983(19) 0.0378(8) Uani 1 1 d . . .
C21 C 0.8149(3) 0.1544(3) 0.6115(2) 0.0486(10) Uani 1 1 d . . .
H21 H 0.7955 0.1342 0.6462 0.058 Uiso 1 1 calc R . .
C22 C 0.8653(3) 0.0974(3) 0.5921(2) 0.0494(10) Uani 1 1 d . . .
H22 H 0.8788 0.0365 0.6123 0.059 Uiso 1 1 calc R . .
C23 C 0.8985(2) 0.1259(3) 0.5426(2) 0.0395(8) Uani 1 1 d . . .
C24 C 0.8781(2) 0.2177(3) 0.5151(2) 0.0441(9) Uani 1 1 d . . .
H24 H 0.9018 0.2403 0.4838 0.053 Uiso 1 1 calc R . .
C25 C 0.8255(2) 0.2751(3) 0.5320(2) 0.0426(9) Uani 1 1 d . . .
H25 H 0.8119 0.3359 0.5115 0.051 Uiso 1 1 calc R . .
C26 C 0.6874(2) 0.3698(3) 0.54944(19) 0.0372(8) Uani 1 1 d . . .
C27 C 0.6838(3) 0.4598(3) 0.5731(2) 0.0511(10) Uani 1 1 d . . .
H27 H 0.7149 0.4759 0.6196 0.061 Uiso 1 1 calc R . .
C28 C 0.6346(3) 0.5262(3) 0.5286(3) 0.0580(12) Uani 1 1 d . . .
H28 H 0.6329 0.5887 0.5447 0.070 Uiso 1 1 calc R . .
C29 C 0.5877(3) 0.5042(3) 0.4609(2) 0.0518(11) Uani 1 1 d . . .
C30 C 0.5911(3) 0.4128(4) 0.4390(2) 0.0560(11) Uani 1 1 d . . .
H30 H 0.5584 0.3957 0.3929 0.067 Uiso 1 1 calc R . .
C31 C 0.6413(3) 0.3457(3) 0.4828(2) 0.0471(10) Uani 1 1 d . . .
H31 H 0.6437 0.2833 0.4668 0.057 Uiso 1 1 calc R . .
C32 C 0.5335(3) 0.5778(4) 0.4128(3) 0.0792(18) Uani 1 1 d . . .
H32A H 0.4769 0.5719 0.4116 0.119 Uiso 1 1 calc R . .
H32B H 0.5336 0.5682 0.3664 0.119 Uiso 1 1 calc R . .
H32C H 0.5548 0.6411 0.4292 0.119 Uiso 1 1 calc R . .
C33 C 0.7240(2) 0.2883(3) 0.6592(2) 0.0397(8) Uani 1 1 d . . .
C34 C 0.7904(3) 0.2930(4) 0.7210(2) 0.0573(12) Uani 1 1 d . . .
H34 H 0.8451 0.3007 0.7222 0.069 Uiso 1 1 calc R . .
C35 C 0.7753(4) 0.2863(4) 0.7812(2) 0.0699(15) Uani 1 1 d . . .
H35 H 0.8206 0.2903 0.8240 0.084 Uiso 1 1 calc R . .
C36 C 0.6972(3) 0.2742(3) 0.7812(2) 0.0595(13) Uani 1 1 d . . .
C37 C 0.6323(3) 0.2686(4) 0.7190(3) 0.0589(12) Uani 1 1 d . . .
H37 H 0.5779 0.2596 0.7182 0.071 Uiso 1 1 calc R . .
C38 C 0.6444(3) 0.2757(3) 0.6575(2) 0.0498(10) Uani 1 1 d . . .
H38 H 0.5988 0.2721 0.6149 0.060 Uiso 1 1 calc R . .
C39 C 0.6825(5) 0.2681(5) 0.8479(3) 0.088(2) Uani 1 1 d . . .
H39A H 0.7004 0.2061 0.8691 0.131 Uiso 1 1 calc R . .
H39B H 0.6234 0.2765 0.8385 0.131 Uiso 1 1 calc R . .
H39C H 0.7140 0.3179 0.8794 0.131 Uiso 1 1 calc R . .
N1 N 0.73667(19) 0.2997(2) 0.59593(16) 0.0371(7) 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'
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'
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
O3 Al1 O4 109.7(5) . .
O3 Al1 O1 108.8(5) . .
O4 Al1 O1 111.1(6) . .
O3 Al1 O2 111.4(5) . .
O4 Al1 O2 106.7(6) . .
O1 Al1 O2 109.2(5) . .
C1 O1 Al1 153.1(9) . .
O1 C1 C3 109.8(8) . .
O1 C1 C2 110.3(8) . .
C3 C1 C2 109.4(7) . .
O1 C1 C4 112.2(8) . .
C3 C1 C4 106.3(7) . .
C2 C1 C4 108.8(8) . .
F3 C2 F2 108.9(10) . .
F3 C2 F1 112.0(10) . .
F2 C2 F1 109.1(11) . .
F3 C2 C1 112.8(8) . .
F2 C2 C1 107.7(9) . .
F1 C2 C1 106.3(10) . .
F6 C3 F5 110.9(10) . .
F6 C3 F4 111.6(9) . .
F5 C3 F4 105.6(10) . .
F6 C3 C1 110.7(8) . .
F5 C3 C1 110.0(8) . .
F4 C3 C1 107.8(9) . .
F8 C4 F9 109.4(12) . .
F8 C4 F7 107.2(12) . .
F9 C4 F7 111.2(11) . .
F8 C4 C1 112.4(10) . .
F9 C4 C1 112.8(9) . .
F7 C4 C1 103.7(10) . .
C5 O2 Al1 151.9(8) . .
O2 C5 C6 113.6(8) . .
O2 C5 C7 111.6(8) . .
C6 C5 C7 107.0(7) . .
O2 C5 C8 106.8(7) . .
C6 C5 C8 109.4(8) . .
C7 C5 C8 108.2(7) . .
F11 C6 F10 106.8(10) . .
F11 C6 F12 108.6(12) . .
F10 C6 F12 106.9(10) . .
F11 C6 C5 112.9(10) . .
F10 C6 C5 112.7(9) . .
F12 C6 C5 108.6(9) . .
F14 C7 F15 107.9(9) . .
F14 C7 F13 107.8(9) . .
F15 C7 F13 106.6(7) . .
F14 C7 C5 111.8(7) . .
F15 C7 C5 110.8(8) . .
F13 C7 C5 111.7(8) . .
F16 C8 F18 113.2(11) . .
F16 C8 F17 106.7(9) . .
F18 C8 F17 108.3(10) . .
F16 C8 C5 111.9(8) . .
F18 C8 C5 107.0(9) . .
F17 C8 C5 109.7(9) . .
C9 O3 Al1 153.2(9) . .
O3 C9 C10 116.7(8) . .
O3 C9 C12 106.6(8) . .
C10 C9 C12 108.8(8) . .
O3 C9 C11 107.3(7) . .
C10 C9 C11 110.6(8) . .
C12 C9 C11 106.4(7) . .
F20 C10 F19 112.4(11) . .
F20 C10 F21 108.9(11) . .
F19 C10 F21 103.8(11) . .
F20 C10 C9 114.1(11) . .
F19 C10 C9 113.4(10) . .
F21 C10 C9 103.2(9) . .
F23 C11 F22 112.4(10) . .
F23 C11 F24 108.1(12) . .
F22 C11 F24 104.8(10) . .
F23 C11 C9 114.4(9) . .
F22 C11 C9 109.5(9) . .
F24 C11 C9 107.1(8) . .
F26 C12 F25 109.3(10) . .
F26 C12 F27 107.3(11) . .
F25 C12 F27 109.0(10) . .
F26 C12 C9 112.7(9) . .
F25 C12 C9 112.5(10) . .
F27 C12 C9 105.8(9) . .
C13 O4 Al1 155.7(9) . .
O4 C13 C15 113.8(8) . .
O4 C13 C14 108.4(8) . .
C15 C13 C14 111.6(8) . .
O4 C13 C16 110.5(8) . .
C15 C13 C16 107.1(8) . .
C14 C13 C16 105.0(8) . .
F29 C14 F30 95.1(14) . .
F29 C14 F28 112.4(13) . .
F30 C14 F28 98.0(12) . .
F29 C14 C13 114.0(11) . .
F30 C14 C13 112.8(12) . .
F28 C14 C13 120.4(11) . .
F31 C15 F33 106.3(11) . .
F31 C15 F32 108.8(13) . .
F33 C15 F32 108.9(12) . .
F31 C15 C13 113.3(11) . .
F33 C15 C13 113.7(10) . .
F32 C15 C13 105.7(10) . .
F36 C16 F34 111.8(13) . .
F36 C16 F35 107.3(13) . .
F34 C16 F35 107.8(12) . .
F36 C16 C13 113.4(10) . .
F34 C16 C13 111.0(11) . .
F35 C16 C13 105.2(10) . .
C14 F29 F30 43.2(8) . .
C14 F30 F29 41.8(8) . .
O4' Al1' O3' 108.9(9) . .
O4' Al1' O1' 110.7(9) . .
O3' Al1' O1' 108.2(9) . .
O4' Al1' O2' 110.9(9) . .
O3' Al1' O2' 111.7(9) . .
O1' Al1' O2' 106.4(9) . .
C1' O1' Al1' 167.2(15) . .
O1' C1' C3' 107.3(11) . .
O1' C1' C2' 110.5(11) . .
C3' C1' C2' 112.7(10) . .
O1' C1' C4' 101.9(10) . .
C3' C1' C4' 112.8(10) . .
C2' C1' C4' 110.9(10) . .
F2' C2' F1' 109.7(14) . .
F2' C2' F3' 109.3(14) . .
F1' C2' F3' 107.9(13) . .
F2' C2' C1' 110.5(12) . .
F1' C2' C1' 111.8(13) . .
F3' C2' C1' 107.6(11) . .
F4' C3' F6' 111.1(14) . .
F4' C3' F5' 106.7(13) . .
F6' C3' F5' 109.8(14) . .
F4' C3' C1' 114.1(13) . .
F6' C3' C1' 106.6(11) . .
F5' C3' C1' 108.5(12) . .
F7' C4' F9' 112.4(15) . .
F7' C4' F8' 112.0(13) . .
F9' C4' F8' 105.8(13) . .
F7' C4' C1' 115.2(12) . .
F9' C4' C1' 104.1(11) . .
F8' C4' C1' 106.7(10) . .
C5' O2' Al1' 166.9(13) . .
O2' C5' C8' 115.0(10) . .
O2' C5' C7' 110.8(10) . .
C8' C5' C7' 108.0(9) . .
O2' C5' C6' 105.8(10) . .
C8' C5' C6' 108.3(9) . .
C7' C5' C6' 108.8(9) . .
F10' C6' F11' 108.8(12) . .
F10' C6' F12' 110.6(13) . .
F11' C6' F12' 110.1(13) . .
F10' C6' C5' 110.7(11) . .
F11' C6' C5' 107.0(11) . .
F12' C6' C5' 109.5(10) . .
F14' C7' F15' 110.0(13) . .
F14' C7' F13' 105.9(13) . .
F15' C7' F13' 109.4(12) . .
F14' C7' C5' 110.1(11) . .
F15' C7' C5' 110.4(11) . .
F13' C7' C5' 111.0(12) . .
F17' C8' F16' 110.3(13) . .
F17' C8' F18' 108.0(13) . .
F16' C8' F18' 109.9(12) . .
F17' C8' C5' 108.1(11) . .
F16' C8' C5' 110.7(11) . .
F18' C8' C5' 109.8(11) . .
C9' O3' Al1' 169.6(15) . .
O3' C9' C12' 113.8(11) . .
O3' C9' C10' 110.2(11) . .
C12' C9' C10' 111.2(10) . .
O3' C9' C11' 106.8(11) . .
C12' C9' C11' 107.2(9) . .
C10' C9' C11' 107.1(9) . .
F19' C10' F20' 109.2(13) . .
F19' C10' F21' 115.2(14) . .
F20' C10' F21' 108.5(12) . .
F19' C10' C9' 113.8(12) . .
F20' C10' C9' 106.7(11) . .
F21' C10' C9' 103.0(11) . .
F23' C11' F22' 106.2(12) . .
F23' C11' F24' 114.0(13) . .
F22' C11' F24' 113.6(13) . .
F23' C11' C9' 109.2(11) . .
F22' C11' C9' 109.8(12) . .
F24' C11' C9' 104.1(10) . .
F27' C12' F25' 106.9(12) . .
F27' C12' F26' 112.8(13) . .
F25' C12' F26' 107.3(13) . .
F27' C12' C9' 109.3(11) . .
F25' C12' C9' 110.2(11) . .
F26' C12' C9' 110.3(11) . .
C13' O4' Al1' 168.3(15) . .
O4' C13' C14' 113.9(12) . .
O4' C13' C16' 112.2(11) . .
C14' C13' C16' 118.9(11) . .
O4' C13' C15' 101.5(10) . .
C14' C13' C15' 104.3(10) . .
C16' C13' C15' 103.4(9) . .
F29' C14' F28' 100.1(13) . .
F29' C14' F30' 93.3(14) . .
F28' C14' F30' 97.8(15) . .
F29' C14' C13' 128.2(15) . .
F28' C14' C13' 118.1(13) . .
F30' C14' C13' 113.0(12) . .
F33' C15' F31' 113.2(14) . .
F33' C15' F32' 112.4(14) . .
F31' C15' F32' 107.6(12) . .
F33' C15' C13' 110.9(12) . .
F31' C15' C13' 108.9(11) . .
F32' C15' C13' 103.3(10) . .
F36' C16' F34' 109.3(13) . .
F36' C16' F35' 103.7(13) . .
F34' C16' F35' 105.5(13) . .
F36' C16' C13' 116.0(12) . .
F34' C16' C13' 113.8(12) . .
F35' C16' C13' 107.5(11) . .
C14' F29' F30' 44.0(9) . .
C14' F30' F29' 42.7(8) . .
C19 C17 C18 116.0(4) 3_756 .
C19 C17 C23 122.3(4) 3_756 .
C18 C17 C23 121.7(4) . .
C19 C18 C17 122.0(4) . .
C19 C18 H18 119.0 . .
C17 C18 H18 119.0 . .
C18 C19 C17 122.0(4) . 3_756
C18 C19 H19 119.0 . .
C17 C19 H19 119.0 3_756 .
N1 C20 C25 121.0(3) . .
N1 C20 C21 120.2(3) . .
C25 C20 C21 118.8(3) . .
C22 C21 C20 119.8(4) . .
C22 C21 H21 120.1 . .
C20 C21 H21 120.1 . .
C21 C22 C23 122.2(4) . .
C21 C22 H22 118.9 . .
C23 C22 H22 118.9 . .
C24 C23 C22 116.7(3) . .
C24 C23 C17 122.1(3) . .
C22 C23 C17 121.1(4) . .
C25 C24 C23 122.3(4) . .
C25 C24 H24 118.9 . .
C23 C24 H24 118.9 . .
C24 C25 C20 120.1(4) . .
C24 C25 H25 120.0 . .
C20 C25 H25 120.0 . .
C31 C26 C27 120.5(4) . .
C31 C26 N1 119.8(3) . .
C27 C26 N1 119.6(4) . .
C26 C27 C28 119.3(4) . .
C26 C27 H27 120.4 . .
C28 C27 H27 120.4 . .
C27 C28 C29 121.5(4) . .
C27 C28 H28 119.2 . .
C29 C28 H28 119.2 . .
C30 C29 C28 118.0(4) . .
C30 C29 C32 121.2(5) . .
C28 C29 C32 120.8(5) . .
C29 C30 C31 121.2(4) . .
C29 C30 H30 119.4 . .
C31 C30 H30 119.4 . .
C26 C31 C30 119.5(4) . .
C26 C31 H31 120.2 . .
C30 C31 H31 120.2 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 C38 120.8(4) . .
C34 C33 N1 119.9(4) . .
C38 C33 N1 119.2(4) . .
C35 C34 C33 118.4(4) . .
C35 C34 H34 120.8 . .
C33 C34 H34 120.8 . .
C36 C35 C34 122.2(5) . .
C36 C35 H35 118.9 . .
C34 C35 H35 118.9 . .
C35 C36 C37 118.2(4) . .
C35 C36 C39 121.1(5) . .
C37 C36 C39 120.7(5) . .
C36 C37 C38 121.5(4) . .
C36 C37 H37 119.2 . .
C38 C37 H37 119.2 . .
C37 C38 C33 118.8(4) . .
C37 C38 H38 120.6 . .
C33 C38 H38 120.6 . .
C36 C39 H39A 109.5 . .
C36 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C36 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C20 N1 C26 121.7(3) . .
C20 N1 C33 121.6(3) . .
C26 N1 C33 116.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O3 1.702(7) .
Al1 O4 1.704(8) .
Al1 O1 1.708(8) .
Al1 O2 1.712(7) .
O1 C1 1.313(9) .
C1 C3 1.556(12) .
C1 C2 1.561(12) .
C1 C4 1.562(12) .
C2 F3 1.299(10) .
C2 F2 1.360(13) .
C2 F1 1.372(12) .
C3 F6 1.279(11) .
C3 F5 1.328(12) .
C3 F4 1.393(12) .
C4 F8 1.272(13) .
C4 F9 1.274(12) .
C4 F7 1.334(14) .
O2 C5 1.343(9) .
C5 C6 1.529(12) .
C5 C7 1.556(12) .
C5 C8 1.558(12) .
C6 F11 1.305(12) .
C6 F10 1.332(12) .
C6 F12 1.351(13) .
C7 F14 1.311(11) .
C7 F15 1.322(10) .
C7 F13 1.358(10) .
C8 F16 1.322(11) .
C8 F18 1.365(12) .
C8 F17 1.379(12) .
O3 C9 1.352(9) .
C9 C10 1.474(12) .
C9 C12 1.537(13) .
C9 C11 1.555(12) .
C10 F20 1.274(13) .
C10 F19 1.332(13) .
C10 F21 1.473(13) .
C11 F23 1.261(12) .
C11 F22 1.358(12) .
C11 F24 1.375(13) .
C12 F26 1.308(13) .
C12 F25 1.320(12) .
C12 F27 1.406(13) .
O4 C13 1.338(9) .
C13 C15 1.505(13) .
C13 C14 1.510(12) .
C13 C16 1.546(13) .
C14 F29 1.166(13) .
C14 F30 1.198(14) .
C14 F28 1.203(12) .
C15 F31 1.293(13) .
C15 F33 1.318(14) .
C15 F32 1.373(14) .
C16 F36 1.280(14) .
C16 F34 1.307(12) .
C16 F35 1.366(14) .
F29 F30 1.744(17) .
Al1' O4' 1.676(12) .
Al1' O3' 1.696(12) .
Al1' O1' 1.697(13) .
Al1' O2' 1.700(12) .
O1' C1' 1.347(14) .
C1' C3' 1.522(15) .
C1' C2' 1.526(15) .
C1' C4' 1.567(15) .
C2' F2' 1.340(15) .
C2' F1' 1.358(15) .
C2' F3' 1.379(15) .
C3' F4' 1.321(14) .
C3' F6' 1.343(15) .
C3' F5' 1.360(15) .
C4' F7' 1.240(14) .
C4' F9' 1.310(15) .
C4' F8' 1.346(15) .
O2' C5' 1.326(12) .
C5' C8' 1.529(14) .
C5' C7' 1.539(15) .
C5' C6' 1.573(15) .
C6' F10' 1.311(13) .
C6' F11' 1.314(14) .
C6' F12' 1.322(14) .
C7' F14' 1.329(14) .
C7' F15' 1.331(14) .
C7' F13' 1.341(14) .
C8' F17' 1.344(14) .
C8' F16' 1.348(14) .
C8' F18' 1.392(14) .
O3' C9' 1.317(13) .
C9' C12' 1.510(15) .
C9' C10' 1.515(15) .
C9' C11' 1.568(15) .
C10' F19' 1.294(14) .
C10' F20' 1.362(14) .
C10' F21' 1.391(15) .
C11' F23' 1.328(15) .
C11' F22' 1.347(14) .
C11' F24' 1.355(15) .
C12' F27' 1.341(14) .
C12' F25' 1.353(14) .
C12' F26' 1.363(14) .
O4' C13' 1.336(13) .
C13' C14' 1.462(15) .
C13' C16' 1.488(15) .
C13' C15' 1.620(16) .
C14' F29' 1.191(14) .
C14' F28' 1.204(15) .
C14' F30' 1.221(16) .
C15' F33' 1.233(15) .
C15' F31' 1.293(15) .
C15' F32' 1.364(15) .
C16' F36' 1.302(15) .
C16' F34' 1.319(14) .
C16' F35' 1.402(15) .
F29' F30' 1.754(19) .
C17 C19 1.393(6) 3_756
C17 C18 1.398(6) .
C17 C23 1.446(5) .
C18 C19 1.374(6) .
C18 H18 0.9500 .
C19 C17 1.393(6) 3_756
C19 H19 0.9500 .
C20 N1 1.366(4) .
C20 C25 1.409(5) .
C20 C21 1.423(6) .
C21 C22 1.360(5) .
C21 H21 0.9500 .
C22 C23 1.417(5) .
C22 H22 0.9500 .
C23 C24 1.410(6) .
C24 C25 1.364(5) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C31 1.369(6) .
C26 C27 1.374(6) .
C26 N1 1.429(5) .
C27 C28 1.374(6) .
C27 H27 0.9500 .
C28 C29 1.382(7) .
C28 H28 0.9500 .
C29 C30 1.379(7) .
C29 C32 1.510(6) .
C30 C31 1.381(6) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.380(6) .
C33 C38 1.384(6) .
C33 N1 1.430(5) .
C34 C35 1.379(7) .
C34 H34 0.9500 .
C35 C36 1.371(8) .
C35 H35 0.9500 .
C36 C37 1.372(7) .
C36 C39 1.511(6) .
C37 C38 1.381(6) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
