#------------------------------------------------------------------------------
#$Date: 2019-11-11 18:51:22 +0200 (Mon, 11 Nov 2019) $
#$Revision: 226945 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/54/4035495.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_4035495
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_sum            'C96 H68 Al2 F72 N2 O14'
_chemical_formula_weight         2895.48
_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_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                 101.508(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3012(9)
_cell_length_b                   26.935(2)
_cell_length_c                   20.455(2)
_cell_measurement_reflns_used    9066
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.28
_cell_volume                     5561.4(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_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  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39985
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.209
_exptl_absorpt_correction_T_max  0.9555
_exptl_absorpt_correction_T_min  0.9458
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.027
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     840
_refine_ls_number_reflns         9806
_refine_ls_number_restraints     546
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1652
_reflns_number_gt                6723
_reflns_number_total             9806
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo8b00003_si_001.cif
_cod_data_source_block           3
_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_cell_volume        5561.5(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4035495
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
Al1 Al 0.15384(13) 0.63511(5) 0.66745(7) 0.0193(3) Uani 1 1 d .
C1 C 0.3413(4) 0.33012(16) 0.9975(2) 0.0223(10) Uani 1 1 d U
C2 C 0.3678(4) 0.34884(16) 1.0620(2) 0.0237(10) Uani 1 1 d U
H2 H 0.3966 0.3823 1.0693 0.028 Uiso 1 1 calc R
C3 C 0.3532(4) 0.31980(17) 1.1155(2) 0.0269(11) Uani 1 1 d U
H3 H 0.3734 0.3328 1.1595 0.032 Uiso 1 1 calc R
C4 C 0.3082(5) 0.27093(18) 1.1041(3) 0.0312(12) Uani 1 1 d U
C5 C 0.2782(5) 0.25226(18) 1.0396(3) 0.0344(12) Uani 1 1 d U
H5 H 0.2464 0.2192 1.0320 0.041 Uiso 1 1 calc R
C6 C 0.2943(5) 0.28132(17) 0.9865(3) 0.0298(11) Uani 1 1 d U
H6 H 0.2735 0.2684 0.9424 0.036 Uiso 1 1 calc R
C7 C 0.3439(6) 0.2540(2) 1.2211(3) 0.0439(14) Uani 1 1 d U
H7A H 0.4389 0.2611 1.2267 0.066 Uiso 1 1 calc R
H7B H 0.3305 0.2271 1.2513 0.066 Uiso 1 1 calc R
H7C H 0.2977 0.2839 1.2317 0.066 Uiso 1 1 calc R
C8 C 0.2727(4) 0.35830(16) 0.8816(2) 0.0221(10) Uani 1 1 d U
C9 C 0.3182(5) 0.36731(17) 0.8229(2) 0.0264(11) Uani 1 1 d U
H9 H 0.4102 0.3724 0.8247 0.032 Uiso 1 1 calc R
C10 C 0.2319(5) 0.36886(16) 0.7624(2) 0.0275(11) Uani 1 1 d U
H10 H 0.2635 0.3749 0.7226 0.033 Uiso 1 1 calc R
C11 C 0.0968(5) 0.36139(17) 0.7602(2) 0.0271(11) Uani 1 1 d U
C12 C 0.0512(5) 0.35071(17) 0.8185(2) 0.0281(11) Uani 1 1 d U
H12 H -0.0404 0.3446 0.8164 0.034 Uiso 1 1 calc R
C13 C 0.1371(4) 0.34896(16) 0.8783(2) 0.0238(10) Uani 1 1 d U
H13 H 0.1057 0.3414 0.9178 0.029 Uiso 1 1 calc R
C14 C 0.0440(6) 0.3719(2) 0.6417(3) 0.0528(17) Uani 1 1 d U
H14A H 0.0890 0.4041 0.6435 0.079 Uiso 1 1 calc R
H14B H -0.0336 0.3720 0.6051 0.079 Uiso 1 1 calc R
H14C H 0.1049 0.3455 0.6341 0.079 Uiso 1 1 calc R
C15 C 0.6928(4) 0.41318(16) 1.0043(2) 0.0240(10) Uani 1 1 d U
H15 H 0.7747 0.4036 1.0315 0.029 Uiso 1 1 calc R
C16 C 0.5899(4) 0.37965(16) 0.9921(2) 0.0240(10) Uani 1 1 d U
H16 H 0.6016 0.3470 1.0098 0.029 Uiso 1 1 calc R
C17 C 0.4685(4) 0.39390(16) 0.9534(2) 0.0213(10) Uani 1 1 d U
C18 C 0.4532(4) 0.44124(16) 0.9252(2) 0.0220(10) Uani 1 1 d U
H18 H 0.3713 0.4508 0.8979 0.026 Uiso 1 1 calc R
C19 C 0.5578(4) 0.47392(16) 0.9373(2) 0.0213(10) Uani 1 1 d U
H19 H 0.5470 0.5061 0.9179 0.026 Uiso 1 1 calc R
C20 C 0.6791(4) 0.46122(16) 0.9773(2) 0.0207(10) Uani 1 1 d U
C21 C 0.7882(4) 0.49802(15) 0.9956(2) 0.0199(10) Uani 1 1 d U
C22 C 0.8296(4) 0.52851(16) 0.9474(2) 0.0247(11) Uani 1 1 d U
H22 H 0.7497 0.5504 0.9412 0.030 Uiso 1 1 calc R
C23 C 0.9187(4) 0.56661(17) 0.9714(3) 0.0285(11) Uani 1 1 d U
H23 H 0.9325 0.5926 0.9421 0.034 Uiso 1 1 calc R
C24 C 0.9869(5) 0.56716(18) 1.0366(3) 0.0311(12) Uani 1 1 d U
H24 H 1.0476 0.5933 1.0514 0.037 Uiso 1 1 calc R
C25 C 0.9684(5) 0.53029(17) 1.0810(2) 0.0285(11) Uani 1 1 d U
C26 C 0.8597(4) 0.49909(17) 1.0611(2) 0.0240(10) Uani 1 1 d U
H26 H 0.8334 0.4779 1.0933 0.029 Uiso 1 1 calc R
C27 C 1.0745(5) 0.5186(2) 1.1412(3) 0.0408(14) Uani 1 1 d U
H27A H 1.0331 0.5018 1.1749 0.049 Uiso 1 1 calc R
H27B H 1.1131 0.5502 1.1610 0.049 Uiso 1 1 calc R
C28 C 0.8111(5) 0.51493(19) 0.8743(2) 0.0322(12) Uani 1 1 d U
H28A H 0.8066 0.5457 0.8476 0.039 Uiso 1 1 calc R
H28B H 0.7258 0.4972 0.8606 0.039 Uiso 1 1 calc R
C29 C 0.3500(5) 0.55401(17) 0.7041(2) 0.0266(11) Uani 1 1 d U
C30 C 0.3535(6) 0.5384(3) 0.6316(3) 0.0559(17) Uani 1 1 d U
C31 C 0.3158(6) 0.5086(2) 0.7435(4) 0.0552(17) Uani 1 1 d U
C32 C 0.4891(5) 0.5728(2) 0.7373(3) 0.0460(15) Uani 1 1 d U
C33 C 0.3765(8) 0.7405(3) 0.6099(5) 0.083(3) Uani 1 1 d U
C34 C 0.2911(7) 0.6811(3) 0.5177(4) 0.066(2) Uani 1 1 d U
C35 C 0.1313(8) 0.7387(3) 0.5590(4) 0.080(2) Uani 1 1 d U
C37 C 0.2548(5) 0.70754(18) 0.5798(2) 0.0320(12) Uani 1 1 d U
C38 C -0.1036(5) 0.59413(18) 0.5985(2) 0.0295(11) Uani 1 1 d U
C39 C -0.1108(6) 0.5454(2) 0.6367(3) 0.0502(15) Uani 1 1 d U
C40 C -0.2029(5) 0.6322(2) 0.6176(3) 0.0432(14) Uani 1 1 d U
C41 C -0.1402(6) 0.5841(2) 0.5219(3) 0.0508(16) Uani 1 1 d U
C42 C 0.1203(4) 0.68500(16) 0.7921(2) 0.0238(10) Uani 1 1 d U
C43 C 0.2702(5) 0.6828(2) 0.8248(3) 0.0369(13) Uani 1 1 d U
C44 C 0.0421(5) 0.65439(19) 0.8356(3) 0.0371(13) Uani 1 1 d U
C45 C 0.0723(6) 0.73937(19) 0.7891(3) 0.0393(13) Uani 1 1 d U
C46 C 0.3469(6) 0.6141(2) 0.2375(4) 0.064(2) Uani 1 1 d U
H46A H 0.3623 0.5926 0.2006 0.077 Uiso 1 1 calc R
H46B H 0.2797 0.6397 0.2202 0.077 Uiso 1 1 calc R
C48 C 0.3087(7) 0.5818(3) 0.3006(4) 0.079(2) Uani 1 1 d U
H48A H 0.2116 0.5775 0.2945 0.094 Uiso 1 1 calc R
H48B H 0.3509 0.5487 0.3038 0.094 Uiso 1 1 calc R
C49 C 0.3572(9) 0.6098(4) 0.3582(5) 0.114(3) Uani 1 1 d U
H49A H 0.3927 0.5876 0.3961 0.137 Uiso 1 1 calc R
H49B H 0.2855 0.6302 0.3702 0.137 Uiso 1 1 calc R
C50 C 0.4759(8) 0.6457(4) 0.3410(4) 0.094(3) Uani 1 1 d U
H50A H 0.4570 0.6812 0.3480 0.113 Uiso 1 1 calc R
H50B H 0.5628 0.6370 0.3691 0.113 Uiso 1 1 calc R
F1 F 0.4152(4) 0.49612(13) 0.62694(17) 0.0607(10) Uani 1 1 d U
F2 F 0.2399(4) 0.53839(16) 0.59316(18) 0.0729(12) Uani 1 1 d U
F3 F 0.4260(5) 0.57431(17) 0.6048(2) 0.0867(14) Uani 1 1 d U
F4 F 0.5098(4) 0.61827(13) 0.7233(2) 0.0697(11) Uani 1 1 d U
F5 F 0.4976(4) 0.57274(15) 0.80628(18) 0.0678(11) Uani 1 1 d U
F6 F 0.5866(3) 0.54430(13) 0.72686(17) 0.0549(9) Uani 1 1 d U
F7 F 0.4133(4) 0.47580(12) 0.75786(19) 0.0619(10) Uani 1 1 d U
F8 F 0.2753(5) 0.52014(15) 0.7966(2) 0.0823(14) Uani 1 1 d U
F9 F 0.2115(4) 0.48422(15) 0.7022(3) 0.0972(16) Uani 1 1 d U
F10 F 0.2701(5) 0.71071(18) 0.4647(2) 0.0992(16) Uani 1 1 d U
F11 F 0.4211(4) 0.66744(17) 0.5323(2) 0.0809(13) Uani 1 1 d U
F12 F 0.2144(4) 0.64122(16) 0.50237(18) 0.0714(11) Uani 1 1 d U
F13 F 0.1526(5) 0.78217(16) 0.5318(2) 0.0949(15) Uani 1 1 d U
F14 F 0.0411(4) 0.70937(19) 0.5129(2) 0.0906(15) Uani 1 1 d U
F15 F 0.0742(4) 0.74818(15) 0.6106(2) 0.0812(13) Uani 1 1 d U
F16 F 0.4177(5) 0.76724(17) 0.5624(3) 0.1047(17) Uani 1 1 d U
F17 F 0.4755(4) 0.71657(16) 0.6426(2) 0.0822(13) Uani 1 1 d U
F18 F 0.3279(7) 0.77299(18) 0.6538(3) 0.125(2) Uani 1 1 d U
F19 F -0.1687(4) 0.62617(15) 0.48836(18) 0.0734(12) Uani 1 1 d U
F20 F -0.2464(4) 0.55488(16) 0.5063(2) 0.0793(13) Uani 1 1 d U
F21 F -0.0404(4) 0.56206(13) 0.50088(17) 0.0591(10) Uani 1 1 d U
F22 F -0.1725(4) 0.67793(12) 0.60216(19) 0.0610(10) Uani 1 1 d U
F23 F -0.2010(3) 0.63165(13) 0.68252(18) 0.0569(9) Uani 1 1 d U
F24 F -0.3266(3) 0.62316(15) 0.5865(2) 0.0743(12) Uani 1 1 d U
F25 F -0.2319(4) 0.53156(14) 0.6382(2) 0.0780(12) Uani 1 1 d U
F26 F -0.0439(4) 0.55087(14) 0.70049(18) 0.0672(11) Uani 1 1 d U
F27 F -0.0528(4) 0.50834(12) 0.6096(2) 0.0648(10) Uani 1 1 d U
F28 F 0.0828(4) 0.66392(12) 0.90110(15) 0.0519(9) Uani 1 1 d U
F29 F 0.0584(3) 0.60614(10) 0.82742(16) 0.0469(8) Uani 1 1 d U
F30 F -0.0877(3) 0.66465(12) 0.81928(17) 0.0486(8) Uani 1 1 d U
F31 F 0.0566(4) 0.75626(11) 0.84869(17) 0.0552(9) Uani 1 1 d U
F32 F -0.0433(3) 0.74426(11) 0.74738(16) 0.0428(8) Uani 1 1 d U
F33 F 0.1606(3) 0.76845(11) 0.76660(18) 0.0547(9) Uani 1 1 d U
F34 F 0.3027(3) 0.71376(12) 0.87615(17) 0.0569(10) Uani 1 1 d U
F35 F 0.3058(3) 0.63712(11) 0.84668(14) 0.0410(8) Uani 1 1 d U
F36 F 0.3421(3) 0.69505(13) 0.77946(16) 0.0491(8) Uani 1 1 d U
N1 N 0.3604(3) 0.35997(13) 0.94356(18) 0.0216(8) Uani 1 1 d .
O1 O 0.2922(4) 0.23943(13) 1.15343(18) 0.0405(9) Uani 1 1 d U
O2 O 0.0023(4) 0.36304(13) 0.70411(17) 0.0396(9) Uani 1 1 d U
O3 O 0.2584(3) 0.58942(12) 0.70624(16) 0.0310(8) Uani 1 1 d U
O4 O 0.2452(4) 0.67279(13) 0.62627(18) 0.0400(9) Uani 1 1 d U
O5 O 0.0202(3) 0.61305(13) 0.61115(18) 0.0369(9) Uani 1 1 d U
O6 O 0.0950(3) 0.66613(12) 0.72945(16) 0.0295(8) Uani 1 1 d U
O7 O 0.4739(5) 0.6363(2) 0.2769(3) 0.0901(17) Uani 1 1 d U
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
O5 Al1 O4 108.70(19) . .
O5 Al1 O3 113.97(18) . .
O4 Al1 O3 107.17(18) . .
O5 Al1 O6 107.99(17) . .
O4 Al1 O6 112.45(18) . .
O3 Al1 O6 106.65(17) . .
C2 C1 C6 119.3(4) . .
C2 C1 N1 120.3(4) . .
C6 C1 N1 120.4(4) . .
C3 C2 C1 121.1(4) . .
C3 C2 H2 119.4 . .
C1 C2 H2 119.4 . .
C2 C3 C4 119.1(5) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
O1 C4 C5 116.4(4) . .
O1 C4 C3 123.4(5) . .
C5 C4 C3 120.1(5) . .
C6 C5 C4 120.4(4) . .
C6 C5 H5 119.8 . .
C4 C5 H5 119.8 . .
C5 C6 C1 119.9(5) . .
C5 C6 H6 120.1 . .
C1 C6 H6 120.1 . .
O1 C7 H7A 109.5 . .
O1 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
O1 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C9 C8 N1 120.4(4) . .
C9 C8 C13 119.4(4) . .
N1 C8 C13 120.2(4) . .
C10 C9 C8 120.8(4) . .
C10 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
C9 C10 C11 119.1(5) . .
C9 C10 H10 120.4 . .
C11 C10 H10 120.4 . .
O2 C11 C12 115.1(4) . .
O2 C11 C10 124.6(5) . .
C12 C11 C10 120.3(4) . .
C13 C12 C11 120.4(4) . .
C13 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C12 C13 C8 119.8(4) . .
C12 C13 H13 120.1 . .
C8 C13 H13 120.1 . .
O2 C14 H14A 109.5 . .
O2 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
O2 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 C20 121.4(4) . .
C16 C15 H15 119.3 . .
C20 C15 H15 119.3 . .
C15 C16 C17 119.6(4) . .
C15 C16 H16 120.2 . .
C17 C16 H16 120.2 . .
C16 C17 C18 120.1(4) . .
C16 C17 N1 119.5(4) . .
C18 C17 N1 120.5(4) . .
C19 C18 C17 119.4(4) . .
C19 C18 H18 120.3 . .
C17 C18 H18 120.3 . .
C18 C19 C20 121.8(4) . .
C18 C19 H19 119.1 . .
C20 C19 H19 119.1 . .
C19 C20 C15 117.7(4) . .
C19 C20 C21 121.8(4) . .
C15 C20 C21 120.3(4) . .
C26 C21 C22 118.9(4) . .
C26 C21 C20 118.8(4) . .
C22 C21 C20 122.0(4) . .
C23 C22 C21 116.8(4) . .
C23 C22 C28 117.9(4) . .
C21 C22 C28 123.5(4) . .
C23 C22 H22 94.4 . .
C21 C22 H22 94.4 . .
C28 C22 H22 94.4 . .
C24 C23 C22 121.2(5) . .
C24 C23 H23 119.4 . .
C22 C23 H23 119.4 . .
C23 C24 C25 121.2(4) . .
C23 C24 H24 119.4 . .
C25 C24 H24 119.4 . .
C24 C25 C26 116.6(4) . .
C24 C25 C27 120.9(5) . .
C26 C25 C27 121.5(5) . .
C25 C26 C21 122.1(4) . .
C25 C26 H26 118.9 . .
C21 C26 H26 118.9 . .
C25 C27 C28 114.0(4) . 3_767
C25 C27 H27A 108.8 . .
C28 C27 H27A 108.8 3_767 .
C25 C27 H27B 108.8 . .
C28 C27 H27B 108.8 3_767 .
H27A C27 H27B 107.6 . .
C22 C28 C27 112.8(4) . 3_767
C22 C28 H28A 109.0 . .
C27 C28 H28A 109.0 3_767 .
C22 C28 H28B 109.0 . .
C27 C28 H28B 109.0 3_767 .
H28A C28 H28B 107.8 . .
O3 C29 C32 110.4(4) . .
O3 C29 C31 108.0(4) . .
C32 C29 C31 108.6(4) . .
O3 C29 C30 111.9(4) . .
C32 C29 C30 108.3(5) . .
C31 C29 C30 109.6(5) . .
F2 C30 F1 110.7(5) . .
F2 C30 F3 104.7(5) . .
F1 C30 F3 105.4(5) . .
F2 C30 C29 113.4(5) . .
F1 C30 C29 114.1(5) . .
F3 C30 C29 107.6(5) . .
F8 C31 F7 109.6(6) . .
F8 C31 F9 106.7(6) . .
F7 C31 F9 106.2(5) . .
F8 C31 C29 113.5(5) . .
F7 C31 C29 113.7(5) . .
F9 C31 C29 106.6(5) . .
F4 C32 F6 110.7(5) . .
F4 C32 F5 104.3(5) . .
F6 C32 F5 105.5(4) . .
F4 C32 C29 113.3(5) . .
F6 C32 C29 114.1(5) . .
F5 C32 C29 108.0(5) . .
F17 C33 F16 108.4(7) . .
F17 C33 F18 109.0(7) . .
F16 C33 F18 109.2(7) . .
F17 C33 C37 114.6(6) . .
F16 C33 C37 111.3(7) . .
F18 C33 C37 104.2(6) . .
F10 C34 F12 107.4(6) . .
F10 C34 F11 109.5(6) . .
F12 C34 F11 110.1(6) . .
F10 C34 C37 111.3(6) . .
F12 C34 C37 109.3(5) . .
F11 C34 C37 109.2(6) . .
F15 C35 F13 107.4(7) . .
F15 C35 F14 107.4(6) . .
F13 C35 F14 110.5(7) . .
F15 C35 C37 111.3(6) . .
F13 C35 C37 113.9(6) . .
F14 C35 C37 106.2(6) . .
O4 C37 C35 114.0(5) . .
O4 C37 C33 106.3(5) . .
C35 C37 C33 111.1(6) . .
O4 C37 C34 108.6(5) . .
C35 C37 C34 110.4(5) . .
C33 C37 C34 106.1(6) . .
O5 C38 C39 111.4(4) . .
O5 C38 C40 110.3(4) . .
C39 C38 C40 109.5(5) . .
O5 C38 C41 106.7(4) . .
C39 C38 C41 109.7(5) . .
C40 C38 C41 109.1(4) . .
F25 C39 F27 107.6(5) . .
F25 C39 F26 108.3(5) . .
F27 C39 F26 107.2(5) . .
F25 C39 C38 113.5(5) . .
F27 C39 C38 110.8(5) . .
F26 C39 C38 109.3(5) . .
F22 C40 F23 107.1(5) . .
F22 C40 F24 107.8(5) . .
F23 C40 F24 107.4(5) . .
F22 C40 C38 110.8(5) . .
F23 C40 C38 111.5(4) . .
F24 C40 C38 112.0(5) . .
F19 C41 F21 108.6(5) . .
F19 C41 F20 107.1(5) . .
F21 C41 F20 108.0(5) . .
F19 C41 C38 110.9(5) . .
F21 C41 C38 110.8(5) . .
F20 C41 C38 111.4(5) . .
O6 C42 C45 108.6(4) . .
O6 C42 C44 108.6(4) . .
C45 C42 C44 109.1(4) . .
O6 C42 C43 112.3(4) . .
C45 C42 C43 109.6(4) . .
C44 C42 C43 108.5(4) . .
F34 C43 F35 107.7(4) . .
F34 C43 F36 107.8(4) . .
F35 C43 F36 107.8(4) . .
F34 C43 C42 112.8(4) . .
F35 C43 C42 111.2(4) . .
F36 C43 C42 109.4(4) . .
F29 C44 F30 108.4(4) . .
F29 C44 F28 106.9(4) . .
F30 C44 F28 107.8(4) . .
F29 C44 C42 110.8(4) . .
F30 C44 C42 110.7(4) . .
F28 C44 C42 112.1(4) . .
F32 C45 F31 107.2(4) . .
F32 C45 F33 107.6(4) . .
F31 C45 F33 109.0(4) . .
F32 C45 C42 111.0(4) . .
F31 C45 C42 112.5(4) . .
F33 C45 C42 109.4(4) . .
O7 C46 C48 96.0(6) . .
O7 C46 H46A 112.5 . .
C48 C46 H46A 112.5 . .
O7 C46 H46B 112.5 . .
C48 C46 H46B 112.5 . .
H46A C46 H46B 110.1 . .
C49 C48 C46 105.7(7) . .
C49 C48 H48A 110.6 . .
C46 C48 H48A 110.6 . .
C49 C48 H48B 110.6 . .
C46 C48 H48B 110.6 . .
H48A C48 H48B 108.7 . .
C48 C49 C50 106.9(7) . .
C48 C49 H49A 110.3 . .
C50 C49 H49A 110.3 . .
C48 C49 H49B 110.3 . .
C50 C49 H49B 110.3 . .
H49A C49 H49B 108.6 . .
O7 C50 C49 103.3(6) . .
O7 C50 H50A 111.1 . .
C49 C50 H50A 111.1 . .
O7 C50 H50B 111.1 . .
C49 C50 H50B 111.1 . .
H50A C50 H50B 109.1 . .
C8 N1 C1 121.5(4) . .
C8 N1 C17 119.6(4) . .
C1 N1 C17 118.8(4) . .
C4 O1 C7 118.1(4) . .
C11 O2 C14 117.7(4) . .
C29 O3 Al1 150.3(3) . .
C37 O4 Al1 151.6(4) . .
C38 O5 Al1 149.4(3) . .
C42 O6 Al1 147.9(3) . .
C50 O7 C46 116.2(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O5 1.715(3) .
Al1 O4 1.715(4) .
Al1 O3 1.721(3) .
Al1 O6 1.726(3) .
C1 C2 1.387(6) .
C1 C6 1.403(6) .
C1 N1 1.410(6) .
C2 C3 1.378(6) .
C2 H2 0.9500 .
C3 C4 1.400(7) .
C3 H3 0.9500 .
C4 O1 1.353(6) .
C4 C5 1.389(7) .
C5 C6 1.375(7) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 O1 1.436(6) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C9 1.396(7) .
C8 N1 1.403(6) .
C8 C13 1.408(6) .
C9 C10 1.373(6) .
C9 H9 0.9500 .
C10 C11 1.398(7) .
C10 H10 0.9500 .
C11 O2 1.349(5) .
C11 C12 1.397(7) .
C12 C13 1.360(6) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 O2 1.447(7) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.377(6) .
C15 C20 1.402(6) .
C15 H15 0.9500 .
C16 C17 1.393(6) .
C16 H16 0.9500 .
C17 C18 1.396(6) .
C17 N1 1.424(5) .
C18 C19 1.375(6) .
C18 H18 0.9500 .
C19 C20 1.393(6) .
C19 H19 0.9500 .
C20 C21 1.489(6) .
C21 C26 1.395(6) .
C21 C22 1.412(6) .
C22 C23 1.398(6) .
C22 C28 1.515(7) .
C22 H22 1.0000 .
C23 C24 1.379(7) .
C23 H23 0.9500 .
C24 C25 1.385(7) .
C24 H24 0.9500 .
C25 C26 1.395(6) .
C25 C27 1.507(7) .
C26 H26 0.9500 .
C27 C28 1.567(7) 3_767
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C27 1.567(7) 3_767
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 O3 1.349(5) .
C29 C32 1.543(7) .
C29 C31 1.543(8) .
C29 C30 1.549(8) .
C30 F2 1.273(7) .
C30 F1 1.316(7) .
C30 F3 1.400(8) .
C31 F8 1.279(7) .
C31 F7 1.326(7) .
C31 F9 1.392(8) .
C32 F4 1.285(6) .
C32 F6 1.316(6) .
C32 F5 1.396(7) .
C33 F17 1.276(8) .
C33 F16 1.346(9) .
C33 F18 1.415(11) .
C33 C37 1.559(9) .
C34 F10 1.328(7) .
C34 F12 1.334(8) .
C34 F11 1.364(8) .
C34 C37 1.564(9) .
C35 F15 1.331(8) .
C35 F13 1.333(8) .
C35 F14 1.425(10) .
C35 C37 1.513(9) .
C37 O4 1.352(6) .
C38 O5 1.350(6) .
C38 C39 1.537(8) .
C38 C40 1.553(7) .
C38 C41 1.559(8) .
C39 F25 1.308(7) .
C39 F27 1.340(7) .
C39 F26 1.356(7) .
C40 F22 1.324(6) .
C40 F23 1.324(7) .
C40 F24 1.328(6) .
C41 F19 1.327(7) .
C41 F21 1.331(7) .
C41 F20 1.335(7) .
C42 O6 1.354(5) .
C42 C45 1.543(7) .
C42 C44 1.552(7) .
C42 C43 1.557(7) .
C43 F34 1.331(6) .
C43 F35 1.336(6) .
C43 F36 1.339(6) .
C44 F29 1.325(6) .
C44 F30 1.341(6) .
C44 F28 1.346(6) .
C45 F32 1.325(6) .
C45 F31 1.341(6) .
C45 F33 1.349(6) .
C46 O7 1.516(8) .
C46 C48 1.667(11) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C48 C49 1.403(11) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.651(12) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 O7 1.332(9) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
