#------------------------------------------------------------------------------
#$Date: 2022-05-14 00:53:14 +0300 (Sat, 14 May 2022) $
#$Revision: 275415 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/00/7130090.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_7130090
loop_
_publ_author_name
'Li, Ke'
'Feng, Zhongtao'
'Ruan, Huapeng'
'Sun, Quanchun'
'Zhao, Yue'
'Wang, Xinping'
_publ_section_title
;
 The catenation of a singlet diradical dication and modulation of
 diradical character by metal coordination
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC01539K
_journal_year                    2022
_chemical_formula_sum            'C39 H18 Al Cl2 F36 N O8'
_chemical_formula_weight         1410.42
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-19 deposited with the CCDC.	2022-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                95.559(4)
_cell_angle_beta                 101.930(4)
_cell_angle_gamma                111.307(4)
_cell_formula_units_Z            2
_cell_length_a                   10.9911(15)
_cell_length_b                   14.4696(18)
_cell_length_c                   17.114(2)
_cell_measurement_reflns_used    9442
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.66
_cell_volume                     2436.4(5)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21988
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_min         2.060
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0979 before and 0.0541 after correction.
The Ratio of minimum to maximum transmission is 0.9266.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_description       block
_exptl_crystal_F_000             1388
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane'
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.881
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         11097
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.316
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0567P)²+3.2432P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1654
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8623
_reflns_number_total             11097
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc01539k2.cif
_cod_data_source_block           1_a
_cod_original_cell_volume        2436.3(6)
_cod_database_code               7130090
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.941
_shelx_estimated_absorpt_t_max   0.950
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.30264(8) 0.75206(6) 0.73819(5) 0.01638(17) Uani 1 1 d . . . . .
F19 F 0.3018(2) 0.84888(15) 0.93353(12) 0.0391(5) Uani 1 1 d . . . . .
F34 F 0.3092(2) 0.66886(17) 0.44961(12) 0.0416(5) Uani 1 1 d . . . . .
F27 F 0.2220(2) 1.00206(18) 0.70747(12) 0.0451(5) Uani 1 1 d . . . . .
F22 F 0.4870(2) 1.03194(16) 0.92085(13) 0.0467(6) Uani 1 1 d . . . . .
F2 F 0.5290(2) 0.58204(15) 0.81377(13) 0.0418(5) Uani 1 1 d . . . . .
O6 O 0.1856(2) 0.66800(15) 0.77757(13) 0.0257(4) Uani 1 1 d . . . . .
F20 F 0.1019(2) 0.82369(17) 0.86795(14) 0.0450(5) Uani 1 1 d . . . . .
F7 F 0.6719(2) 0.75240(18) 0.94644(13) 0.0444(5) Uani 1 1 d . . . . .
O3 O 0.94817(18) 0.11147(13) 0.85123(13) 0.0266(5) Uani 1 1 d D . . . .
O5 O 0.4543(2) 0.73766(16) 0.75655(13) 0.0268(4) Uani 1 1 d . . . . .
F25 F 0.0830(2) 0.85530(18) 0.71462(13) 0.0463(5) Uani 1 1 d . . . . .
F8 F 0.4568(2) 0.70314(18) 0.90750(12) 0.0446(5) Uani 1 1 d . . . . .
F21 F 0.2271(3) 0.96601(17) 0.94679(13) 0.0477(6) Uani 1 1 d . . . . .
F23 F 0.4735(2) 1.06044(16) 0.79957(13) 0.0478(6) Uani 1 1 d . . . . .
F14 F -0.0025(2) 0.46633(16) 0.85894(14) 0.0480(6) Uani 1 1 d . . . . .
O7 O 0.3314(2) 0.87043(15) 0.78641(13) 0.0268(5) Uani 1 1 d . . . . .
F18 F -0.0299(3) 0.54267(18) 0.63214(13) 0.0503(6) Uani 1 1 d . . . . .
O1 O 0.18028(19) 0.29156(14) 0.86558(13) 0.0306(5) Uani 1 1 d D . . . .
F3 F 0.5796(3) 0.63020(17) 0.70681(13) 0.0466(6) Uani 1 1 d . . . . .
F17 F -0.0696(2) 0.63801(18) 0.71710(16) 0.0523(6) Uani 1 1 d . . . . .
F16 F -0.1450(2) 0.47895(18) 0.71486(15) 0.0522(6) Uani 1 1 d . . . . .
O8 O 0.2380(2) 0.73324(17) 0.63486(12) 0.0269(5) Uani 1 1 d . . . . .
O2 O 0.8742(2) 0.61959(17) 1.00785(14) 0.0303(5) Uani 1 1 d . . . . .
F32 F 0.1360(3) 0.7626(2) 0.43354(12) 0.0519(6) Uani 1 1 d . . . . .
F11 F 0.2040(3) 0.51749(17) 0.68347(16) 0.0525(6) Uani 1 1 d . . . . .
F29 F 0.4052(3) 0.87283(17) 0.50108(14) 0.0483(6) Uani 1 1 d . . . . .
F26 F 0.1005(3) 0.9876(2) 0.79314(14) 0.0525(6) Uani 1 1 d . . . . .
F6 F 0.6479(3) 0.92436(16) 0.79132(17) 0.0548(6) Uani 1 1 d . . . . .
F31 F 0.0537(2) 0.7717(2) 0.53582(14) 0.0539(6) Uani 1 1 d . . . . .
F36 F 0.4497(2) 0.7063(2) 0.56654(14) 0.0515(6) Uani 1 1 d . . . . .
F12 F 0.0498(3) 0.40150(15) 0.71911(16) 0.0540(6) Uani 1 1 d . . . . .
F9 F 0.5819(3) 0.85948(18) 0.92456(14) 0.0540(6) Uani 1 1 d . . . . .
F1 F 0.7335(2) 0.67384(19) 0.81915(16) 0.0527(6) Uani 1 1 d . . . . .
F35 F 0.2587(3) 0.58435(18) 0.54273(16) 0.0575(7) Uani 1 1 d . . . . .
F13 F 0.1771(3) 0.59800(19) 0.91334(13) 0.0558(7) Uani 1 1 d . . . . .
F33 F 0.0455(3) 0.6300(2) 0.48299(14) 0.0568(6) Uani 1 1 d . . . . .
F15 F -0.0109(3) 0.61244(19) 0.87007(15) 0.0554(6) Uani 1 1 d . . . . .
F24 F 0.3631(3) 1.11016(15) 0.87316(15) 0.0591(7) Uani 1 1 d . . . . .
F4 F 0.8018(2) 0.87655(19) 0.85096(17) 0.0588(7) Uani 1 1 d . . . . .
O4 O 0.2770(3) 0.2424(2) 0.47548(14) 0.0372(6) Uani 1 1 d . . . . .
F28 F 0.4607(3) 0.88820(19) 0.63087(15) 0.0587(7) Uani 1 1 d . . . . .
F5 F 0.7120(3) 0.8288(2) 0.72134(17) 0.0568(6) Uani 1 1 d . . . . .
F10 F 0.2408(2) 0.49097(19) 0.80516(18) 0.0575(7) Uani 1 1 d . . . . .
N1 N 0.6043(2) 0.30710(17) 0.78495(14) 0.0185(5) Uani 1 1 d . . . . .
F30 F 0.2957(3) 0.92224(18) 0.57349(16) 0.0607(7) Uani 1 1 d . . . . .
C3 C 0.5161(3) 0.47174(19) 0.96854(15) 0.0158(5) Uani 1 1 d . . . . .
C8 C 0.4433(3) 0.3373(2) 0.85104(16) 0.0182(5) Uani 1 1 d . . . . .
H8 H 0.372405 0.283323 0.812187 0.022 Uiso 1 1 calc R U . . .
C4 C 0.6494(3) 0.49851(19) 0.96183(16) 0.0165(5) Uani 1 1 d . . . . .
C7 C 0.5764(3) 0.3637(2) 0.84721(16) 0.0174(5) Uani 1 1 d . . . . .
C2 C 0.4140(3) 0.39003(19) 0.91170(16) 0.0162(5) Uani 1 1 d . . . . .
C6 C 0.6798(3) 0.4446(2) 0.90229(17) 0.0195(5) Uani 1 1 d . . . . .
H6 H 0.770717 0.463042 0.899322 0.023 Uiso 1 1 calc R U . . .
C14 C 0.7511(3) 0.2323(2) 0.74355(17) 0.0218(6) Uani 1 1 d . . . . .
H14 H 0.728664 0.244965 0.690102 0.026 Uiso 1 1 calc R U . . .
C9 C 0.6974(3) 0.26493(19) 0.80413(16) 0.0184(5) Uani 1 1 d . . . . .
C1 C 0.2707(3) 0.3565(2) 0.91467(16) 0.0184(5) Uani 1 1 d . . . . .
C17 C 0.4656(3) 0.1963(2) 0.65406(17) 0.0219(6) Uani 1 1 d . . . . .
H17 H 0.481655 0.140865 0.672367 0.026 Uiso 1 1 calc R U . . .
C5 C 0.7614(3) 0.5881(2) 1.01611(16) 0.0194(5) Uani 1 1 d . . . . .
C13 C 0.8345(3) 0.1830(2) 0.76166(18) 0.0241(6) Uani 1 1 d . . . . .
H13 H 0.868321 0.159866 0.720390 0.029 Uiso 1 1 calc R U . . .
C16 C 0.5234(3) 0.2914(2) 0.70480(16) 0.0198(5) Uani 1 1 d . . . . .
C18 C 0.3859(3) 0.1839(2) 0.57803(18) 0.0249(6) Uani 1 1 d . . . . .
H18 H 0.347536 0.119692 0.543092 0.030 Uiso 1 1 calc R U . . .
C11 C 0.8252(3) 0.2032(2) 0.90274(18) 0.0219(6) Uani 1 1 d . . . . .
H11 H 0.854045 0.195306 0.957049 0.026 Uiso 1 1 calc R U . . .
C10 C 0.7387(3) 0.2508(2) 0.88443(17) 0.0205(5) Uani 1 1 d . . . . .
H10 H 0.705982 0.274543 0.926033 0.025 Uiso 1 1 calc R U . . .
C12 C 0.8711(3) 0.1660(2) 0.84085(19) 0.0223(6) Uani 1 1 d . . . . .
C21 C 0.4987(3) 0.3722(2) 0.67774(18) 0.0248(6) Uani 1 1 d . . . . .
H21 H 0.538513 0.436860 0.712189 0.030 Uiso 1 1 calc R U . . .
C23 C 0.5744(3) 0.7543(2) 0.80703(19) 0.0250(6) Uani 1 1 d . . . . .
C27 C 0.0943(3) 0.5741(2) 0.76997(18) 0.0244(6) Uani 1 1 d . . . . .
C19 C 0.3600(3) 0.2649(3) 0.55098(18) 0.0268(6) Uani 1 1 d . . . . .
C20 C 0.4167(3) 0.3589(2) 0.60108(19) 0.0279(6) Uani 1 1 d . . . . .
H20 H 0.399333 0.413990 0.582891 0.034 Uiso 1 1 calc R U . . .
C31 C 0.2829(3) 0.9322(2) 0.82127(18) 0.0241(6) Uani 1 1 d . . . . .
C15 C 1.0035(4) 0.1044(3) 0.9331(2) 0.0325(7) Uani 1 1 d . . . . .
H15A H 1.068937 0.073062 0.933320 0.049 Uiso 1 1 calc R U . . .
H15B H 0.930389 0.063177 0.954936 0.049 Uiso 1 1 calc R U . . .
H15C H 1.048783 0.172237 0.966813 0.049 Uiso 1 1 calc R U . . .
C35 C 0.2605(3) 0.7494(2) 0.56193(18) 0.0265(6) Uani 1 1 d . . . . .
C30 C -0.0396(4) 0.5576(3) 0.7077(2) 0.0344(7) Uani 1 1 d . . . . .
C36 C 0.3188(4) 0.6755(3) 0.5295(2) 0.0358(8) Uani 1 1 d . . . . .
C33 C 0.1692(4) 0.9447(3) 0.7583(2) 0.0361(8) Uani 1 1 d . . . . .
C34 C 0.2276(4) 0.8923(3) 0.8932(2) 0.0330(7) Uani 1 1 d . . . . .
C26 C 0.5713(4) 0.7671(3) 0.8977(2) 0.0337(7) Uani 1 1 d . . . . .
C29 C 0.0638(4) 0.5622(3) 0.8541(2) 0.0383(8) Uani 1 1 d . . . . .
C25 C 0.6060(4) 0.6596(3) 0.7859(2) 0.0331(7) Uani 1 1 d . . . . .
C32 C 0.4032(4) 1.0349(2) 0.8544(2) 0.0378(8) Uani 1 1 d . . . . .
C28 C 0.1463(4) 0.4936(3) 0.7430(2) 0.0379(8) Uani 1 1 d . . . . .
C24 C 0.6866(4) 0.8483(3) 0.7932(3) 0.0415(9) Uani 1 1 d . . . . .
C37 C 0.3588(4) 0.8591(3) 0.5665(2) 0.0379(8) Uani 1 1 d . . . . .
C38 C 0.1221(4) 0.7283(3) 0.5026(2) 0.0407(9) Uani 1 1 d . . . . .
C22 C 0.2521(4) 0.3219(3) 0.4419(2) 0.0461(9) Uani 1 1 d . . . . .
H22A H 0.192193 0.295071 0.386791 0.069 Uiso 1 1 calc R U . . .
H22B H 0.337928 0.373899 0.439823 0.069 Uiso 1 1 calc R U . . .
H22C H 0.209043 0.351529 0.475941 0.069 Uiso 1 1 calc R U . . .
Cl1 Cl 0.87438(10) 0.80351(7) 0.32024(6) 0.0456(2) Uani 1 1 d . . . . .
Cl2 Cl 1.08978(11) 0.99521(8) 0.40340(7) 0.0534(3) Uani 1 1 d . . . . .
C100 C 0.9380(4) 0.9003(3) 0.4068(2) 0.0398(8) Uani 1 1 d . . . . .
H10A H 0.870416 0.929896 0.409870 0.048 Uiso 1 1 calc R U . . .
H10B H 0.953403 0.871521 0.456267 0.048 Uiso 1 1 calc R 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'
Al Al 0.0645 0.0514 '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'
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'
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
_geom_angle_publ_flag
O7 Al1 O8 112.45(11) . . ?
O7 Al1 O5 108.25(12) . . ?
O8 Al1 O5 108.58(11) . . ?
O7 Al1 O6 106.36(11) . . ?
O8 Al1 O6 108.72(11) . . ?
O5 Al1 O6 112.54(11) . . ?
C27 O6 Al1 148.0(2) . . ?
C12 O3 C15 117.4(2) . . ?
C23 O5 Al1 149.9(2) . . ?
C31 O7 Al1 148.3(2) . . ?
C35 O8 Al1 148.2(2) . . ?
C19 O4 C22 118.3(3) . . ?
C9 N1 C16 123.0(2) . . ?
C9 N1 C7 120.8(2) . . ?
C16 N1 C7 116.1(2) . . ?
C2 C3 C4 117.5(2) . . ?
C2 C3 C3 121.0(3) . 2_667 ?
C4 C3 C3 121.5(3) . 2_667 ?
C2 C8 C7 119.9(3) . . ?
C2 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C6 C4 C3 121.4(2) . . ?
C6 C4 C5 117.9(2) . . ?
C3 C4 C5 120.7(2) . . ?
C8 C7 C6 120.2(2) . . ?
C8 C7 N1 118.9(2) . . ?
C6 C7 N1 120.9(2) . . ?
C8 C2 C3 121.3(2) . . ?
C8 C2 C1 117.6(2) . . ?
C3 C2 C1 121.0(2) . . ?
C7 C6 C4 119.6(3) . . ?
C7 C6 H6 120.2 . . ?
C4 C6 H6 120.2 . . ?
C13 C14 C9 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
N1 C9 C10 120.4(2) . . ?
N1 C9 C14 120.6(2) . . ?
C10 C9 C14 118.9(3) . . ?
O1 C1 C2 123.5(2) . . ?
O1 C1 C5 118.7(3) . 2_667 ?
C2 C1 C5 117.8(2) . 2_667 ?
C18 C17 C16 119.4(3) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
O2 C5 C4 123.2(2) . . ?
O2 C5 C1 119.1(3) . 2_667 ?
C4 C5 C1 117.7(2) . 2_667 ?
C14 C13 C12 120.5(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C21 C16 C17 120.0(3) . . ?
C21 C16 N1 118.8(2) . . ?
C17 C16 N1 121.2(2) . . ?
C17 C18 C19 120.7(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C10 C11 C12 119.7(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
O3 C12 C13 115.7(3) . . ?
O3 C12 C11 124.3(3) . . ?
C13 C12 C11 119.9(3) . . ?
C20 C21 C16 120.3(3) . . ?
C20 C21 H21 119.8 . . ?
C16 C21 H21 119.8 . . ?
O5 C23 C24 110.4(3) . . ?
O5 C23 C26 112.1(3) . . ?
C24 C23 C26 110.0(3) . . ?
O5 C23 C25 106.8(3) . . ?
C24 C23 C25 109.0(3) . . ?
C26 C23 C25 108.5(2) . . ?
O6 C27 C28 111.9(3) . . ?
O6 C27 C30 110.4(2) . . ?
C28 C27 C30 109.3(3) . . ?
O6 C27 C29 107.7(3) . . ?
C28 C27 C29 109.6(3) . . ?
C30 C27 C29 107.9(3) . . ?
O4 C19 C20 124.9(3) . . ?
O4 C19 C18 115.0(3) . . ?
C20 C19 C18 120.0(3) . . ?
C21 C20 C19 119.6(3) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
O7 C31 C32 106.4(3) . . ?
O7 C31 C33 110.9(2) . . ?
C32 C31 C33 110.1(3) . . ?
O7 C31 C34 111.5(2) . . ?
C32 C31 C34 108.7(3) . . ?
C33 C31 C34 109.3(3) . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O8 C35 C37 111.7(3) . . ?
O8 C35 C36 110.2(3) . . ?
C37 C35 C36 109.4(3) . . ?
O8 C35 C38 107.3(3) . . ?
C37 C35 C38 109.5(3) . . ?
C36 C35 C38 108.6(3) . . ?
F18 C30 F17 106.9(3) . . ?
F18 C30 F16 107.6(3) . . ?
F17 C30 F16 107.0(3) . . ?
F18 C30 C27 111.3(3) . . ?
F17 C30 C27 110.9(3) . . ?
F16 C30 C27 112.9(3) . . ?
F35 C36 F36 106.9(3) . . ?
F35 C36 F34 108.0(3) . . ?
F36 C36 F34 106.5(3) . . ?
F35 C36 C35 112.0(3) . . ?
F36 C36 C35 110.4(3) . . ?
F34 C36 C35 112.6(3) . . ?
F25 C33 F26 108.4(3) . . ?
F25 C33 F27 108.0(3) . . ?
F26 C33 F27 108.0(3) . . ?
F25 C33 C31 110.0(3) . . ?
F26 C33 C31 112.3(3) . . ?
F27 C33 C31 110.0(3) . . ?
F20 C34 F19 107.0(3) . . ?
F20 C34 F21 107.0(3) . . ?
F19 C34 F21 107.3(3) . . ?
F20 C34 C31 111.7(3) . . ?
F19 C34 C31 111.1(3) . . ?
F21 C34 C31 112.3(3) . . ?
F8 C26 F9 107.3(3) . . ?
F8 C26 F7 107.2(3) . . ?
F9 C26 F7 107.2(3) . . ?
F8 C26 C23 111.4(3) . . ?
F9 C26 C23 110.6(3) . . ?
F7 C26 C23 112.9(3) . . ?
F13 C29 F15 107.5(3) . . ?
F13 C29 F14 106.9(3) . . ?
F15 C29 F14 107.2(3) . . ?
F13 C29 C27 111.0(3) . . ?
F15 C29 C27 111.2(3) . . ?
F14 C29 C27 112.8(3) . . ?
F3 C25 F1 108.2(3) . . ?
F3 C25 F2 106.8(3) . . ?
F1 C25 F2 106.3(3) . . ?
F3 C25 C23 111.8(3) . . ?
F1 C25 C23 113.2(3) . . ?
F2 C25 C23 110.2(3) . . ?
F22 C32 F23 107.5(3) . . ?
F22 C32 F24 107.5(3) . . ?
F23 C32 F24 107.3(3) . . ?
F22 C32 C31 111.3(3) . . ?
F23 C32 C31 110.6(3) . . ?
F24 C32 C31 112.3(3) . . ?
F11 C28 F12 108.8(3) . . ?
F11 C28 F10 107.1(3) . . ?
F12 C28 F10 107.8(3) . . ?
F11 C28 C27 110.3(3) . . ?
F12 C28 C27 113.1(3) . . ?
F10 C28 C27 109.4(3) . . ?
F6 C24 F4 109.0(3) . . ?
F6 C24 F5 107.2(3) . . ?
F4 C24 F5 107.9(3) . . ?
F6 C24 C23 110.5(3) . . ?
F4 C24 C23 111.7(3) . . ?
F5 C24 C23 110.4(3) . . ?
F28 C37 F29 109.2(3) . . ?
F28 C37 F30 106.5(3) . . ?
F29 C37 F30 106.4(3) . . ?
F28 C37 C35 110.9(3) . . ?
F29 C37 C35 113.5(3) . . ?
F30 C37 C35 110.0(3) . . ?
F31 C38 F33 106.7(3) . . ?
F31 C38 F32 107.5(3) . . ?
F33 C38 F32 108.0(3) . . ?
F31 C38 C35 111.2(3) . . ?
F33 C38 C35 111.2(3) . . ?
F32 C38 C35 112.1(3) . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Cl2 C100 Cl1 111.2(2) . . ?
Cl2 C100 H10A 109.4 . . ?
Cl1 C100 H10A 109.4 . . ?
Cl2 C100 H10B 109.4 . . ?
Cl1 C100 H10B 109.4 . . ?
H10A C100 H10B 108.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O7 1.715(2) . ?
Al1 O8 1.718(2) . ?
Al1 O5 1.723(2) . ?
Al1 O6 1.723(2) . ?
F19 C34 1.325(4) . ?
F34 C36 1.341(4) . ?
F27 C33 1.334(4) . ?
F22 C32 1.322(4) . ?
F2 C25 1.335(4) . ?
O6 C27 1.338(3) . ?
F20 C34 1.325(4) . ?
F7 C26 1.337(4) . ?
O3 C12 1.350(3) . ?
O3 C15 1.436(4) . ?
O5 C23 1.344(4) . ?
F25 C33 1.326(4) . ?
F8 C26 1.320(4) . ?
F21 C34 1.340(4) . ?
F23 C32 1.332(4) . ?
F14 C29 1.332(4) . ?
O7 C31 1.346(3) . ?
F18 C30 1.323(4) . ?
O1 C1 1.183(3) . ?
F3 C25 1.317(4) . ?
F17 C30 1.324(4) . ?
F16 C30 1.334(4) . ?
O8 C35 1.347(3) . ?
O2 C5 1.199(4) . ?
F32 C38 1.341(4) . ?
F11 C28 1.318(4) . ?
F29 C37 1.327(4) . ?
F26 C33 1.328(4) . ?
F6 C24 1.318(4) . ?
F31 C38 1.317(4) . ?
F36 C36 1.332(4) . ?
F12 C28 1.325(4) . ?
F9 C26 1.326(4) . ?
F1 C25 1.330(4) . ?
F35 C36 1.309(4) . ?
F13 C29 1.324(4) . ?
F33 C38 1.329(5) . ?
F15 C29 1.328(5) . ?
F24 C32 1.350(4) . ?
F4 C24 1.333(4) . ?
O4 C19 1.350(4) . ?
O4 C22 1.422(4) . ?
F28 C37 1.305(5) . ?
F5 C24 1.342(5) . ?
F10 C28 1.338(5) . ?
N1 C9 1.372(3) . ?
N1 C16 1.419(4) . ?
N1 C7 1.431(3) . ?
F30 C37 1.343(4) . ?
C3 C2 1.402(4) . ?
C3 C4 1.406(4) . ?
C3 C3 1.466(5) 2_667 ?
C8 C2 1.388(4) . ?
C8 C7 1.389(4) . ?
C8 H8 0.9500 . ?
C4 C6 1.390(4) . ?
C4 C5 1.481(4) . ?
C7 C6 1.388(4) . ?
C2 C1 1.484(4) . ?
C6 H6 0.9500 . ?
C14 C13 1.359(4) . ?
C14 C9 1.416(4) . ?
C14 H14 0.9500 . ?
C9 C10 1.414(4) . ?
C1 C5 1.538(4) 2_667 ?
C17 C18 1.364(4) . ?
C17 C16 1.399(4) . ?
C17 H17 0.9500 . ?
C13 C12 1.403(4) . ?
C13 H13 0.9500 . ?
C16 C21 1.392(4) . ?
C18 C19 1.400(4) . ?
C18 H18 0.9500 . ?
C11 C10 1.368(4) . ?
C11 C12 1.405(4) . ?
C11 H11 0.9500 . ?
C10 H10 0.9500 . ?
C21 C20 1.381(4) . ?
C21 H21 0.9500 . ?
C23 C24 1.546(5) . ?
C23 C26 1.553(5) . ?
C23 C25 1.558(4) . ?
C27 C28 1.545(5) . ?
C27 C30 1.550(4) . ?
C27 C29 1.556(4) . ?
C19 C20 1.383(5) . ?
C20 H20 0.9500 . ?
C31 C32 1.542(5) . ?
C31 C33 1.550(5) . ?
C31 C34 1.553(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C35 C37 1.545(5) . ?
C35 C36 1.546(4) . ?
C35 C38 1.550(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Cl1 C100 1.762(4) . ?
Cl2 C100 1.750(4) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 Al1 O6 C27 162.6(4) . . . . ?
O8 Al1 O6 C27 41.3(4) . . . . ?
O5 Al1 O6 C27 -79.0(4) . . . . ?
O7 Al1 O5 C23 37.3(4) . . . . ?
O8 Al1 O5 C23 159.6(4) . . . . ?
O6 Al1 O5 C23 -80.0(4) . . . . ?
O8 Al1 O7 C31 86.4(4) . . . . ?
O5 Al1 O7 C31 -153.7(4) . . . . ?
O6 Al1 O7 C31 -32.5(4) . . . . ?
O7 Al1 O8 C35 77.4(4) . . . . ?
O5 Al1 O8 C35 -42.3(4) . . . . ?
O6 Al1 O8 C35 -165.1(4) . . . . ?
C2 C3 C4 C6 -1.5(4) . . . . ?
C3 C3 C4 C6 179.8(3) 2_667 . . . ?
C2 C3 C4 C5 175.9(2) . . . . ?
C3 C3 C4 C5 -2.8(4) 2_667 . . . ?
C2 C8 C7 C6 -2.1(4) . . . . ?
C2 C8 C7 N1 178.9(2) . . . . ?
C9 N1 C7 C8 -126.6(3) . . . . ?
C16 N1 C7 C8 48.8(3) . . . . ?
C9 N1 C7 C6 54.4(4) . . . . ?
C16 N1 C7 C6 -130.2(3) . . . . ?
C7 C8 C2 C3 1.7(4) . . . . ?
C7 C8 C2 C1 -177.9(2) . . . . ?
C4 C3 C2 C8 0.1(4) . . . . ?
C3 C3 C2 C8 178.8(3) 2_667 . . . ?
C4 C3 C2 C1 179.7(2) . . . . ?
C3 C3 C2 C1 -1.6(4) 2_667 . . . ?
C8 C7 C6 C4 0.6(4) . . . . ?
N1 C7 C6 C4 179.6(2) . . . . ?
C3 C4 C6 C7 1.2(4) . . . . ?
C5 C4 C6 C7 -176.3(2) . . . . ?
C16 N1 C9 C10 -156.7(3) . . . . ?
C7 N1 C9 C10 18.3(4) . . . . ?
C16 N1 C9 C14 21.5(4) . . . . ?
C7 N1 C9 C14 -163.4(3) . . . . ?
C13 C14 C9 N1 -174.5(3) . . . . ?
C13 C14 C9 C10 3.8(4) . . . . ?
C8 C2 C1 O1 -4.6(4) . . . . ?
C3 C2 C1 O1 175.8(3) . . . . ?
C8 C2 C1 C5 177.6(2) . . . 2_667 ?
C3 C2 C1 C5 -2.1(4) . . . 2_667 ?
C6 C4 C5 O2 4.8(4) . . . . ?
C3 C4 C5 O2 -172.7(3) . . . . ?
C6 C4 C5 C1 -176.2(2) . . . 2_667 ?
C3 C4 C5 C1 6.4(4) . . . 2_667 ?
C9 C14 C13 C12 -1.6(4) . . . . ?
C18 C17 C16 C21 0.4(4) . . . . ?
C18 C17 C16 N1 178.5(3) . . . . ?
C9 N1 C16 C21 -140.7(3) . . . . ?
C7 N1 C16 C21 44.1(4) . . . . ?
C9 N1 C16 C17 41.2(4) . . . . ?
C7 N1 C16 C17 -134.0(3) . . . . ?
C16 C17 C18 C19 -0.9(4) . . . . ?
C12 C11 C10 C9 -1.4(4) . . . . ?
N1 C9 C10 C11 176.0(3) . . . . ?
C14 C9 C10 C11 -2.3(4) . . . . ?
C15 O3 C12 C13 171.5(3) . . . . ?
C15 O3 C12 C11 -10.0(4) . . . . ?
C14 C13 C12 O3 176.4(3) . . . . ?
C14 C13 C12 C11 -2.2(4) . . . . ?
C10 C11 C12 O3 -174.8(3) . . . . ?
C10 C11 C12 C13 3.7(4) . . . . ?
C17 C16 C21 C20 0.4(4) . . . . ?
N1 C16 C21 C20 -177.8(3) . . . . ?
Al1 O5 C23 C24 -95.3(4) . . . . ?
Al1 O5 C23 C26 27.7(5) . . . . ?
Al1 O5 C23 C25 146.4(3) . . . . ?
Al1 O6 C27 C28 43.8(5) . . . . ?
Al1 O6 C27 C30 -78.1(5) . . . . ?
Al1 O6 C27 C29 164.4(3) . . . . ?
C22 O4 C19 C20 4.5(5) . . . . ?
C22 O4 C19 C18 -176.5(3) . . . . ?
C17 C18 C19 O4 -178.4(3) . . . . ?
C17 C18 C19 C20 0.8(5) . . . . ?
C16 C21 C20 C19 -0.6(5) . . . . ?
O4 C19 C20 C21 179.1(3) . . . . ?
C18 C19 C20 C21 0.0(5) . . . . ?
Al1 O7 C31 C32 176.5(3) . . . . ?
Al1 O7 C31 C33 -63.8(5) . . . . ?
Al1 O7 C31 C34 58.2(5) . . . . ?
Al1 O8 C35 C37 -41.3(5) . . . . ?
Al1 O8 C35 C36 80.4(5) . . . . ?
Al1 O8 C35 C38 -161.5(3) . . . . ?
O6 C27 C30 F18 77.6(3) . . . . ?
C28 C27 C30 F18 -45.9(3) . . . . ?
C29 C27 C30 F18 -165.0(3) . . . . ?
O6 C27 C30 F17 -41.2(4) . . . . ?
C28 C27 C30 F17 -164.7(3) . . . . ?
C29 C27 C30 F17 76.2(3) . . . . ?
O6 C27 C30 F16 -161.3(3) . . . . ?
C28 C27 C30 F16 75.2(4) . . . . ?
C29 C27 C30 F16 -43.9(4) . . . . ?
O8 C35 C36 F35 41.2(4) . . . . ?
C37 C35 C36 F35 164.4(3) . . . . ?
C38 C35 C36 F35 -76.1(4) . . . . ?
O8 C35 C36 F36 -77.9(3) . . . . ?
C37 C35 C36 F36 45.3(3) . . . . ?
C38 C35 C36 F36 164.8(3) . . . . ?
O8 C35 C36 F34 163.2(3) . . . . ?
C37 C35 C36 F34 -73.7(4) . . . . ?
C38 C35 C36 F34 45.8(4) . . . . ?
O7 C31 C33 F25 46.3(4) . . . . ?
C32 C31 C33 F25 163.7(3) . . . . ?
C34 C31 C33 F25 -77.0(3) . . . . ?
O7 C31 C33 F26 167.1(3) . . . . ?
C32 C31 C33 F26 -75.5(4) . . . . ?
C34 C31 C33 F26 43.8(4) . . . . ?
O7 C31 C33 F27 -72.5(3) . . . . ?
C32 C31 C33 F27 44.9(4) . . . . ?
C34 C31 C33 F27 164.2(3) . . . . ?
O7 C31 C34 F20 -83.5(3) . . . . ?
C32 C31 C34 F20 159.6(3) . . . . ?
C33 C31 C34 F20 39.5(3) . . . . ?
O7 C31 C34 F19 36.0(4) . . . . ?
C32 C31 C34 F19 -80.9(3) . . . . ?
C33 C31 C34 F19 158.9(3) . . . . ?
O7 C31 C34 F21 156.3(3) . . . . ?
C32 C31 C34 F21 39.4(4) . . . . ?
C33 C31 C34 F21 -80.8(4) . . . . ?
O5 C23 C26 F8 39.8(4) . . . . ?
C24 C23 C26 F8 163.1(3) . . . . ?
C25 C23 C26 F8 -77.8(3) . . . . ?
O5 C23 C26 F9 -79.4(3) . . . . ?
C24 C23 C26 F9 43.9(4) . . . . ?
C25 C23 C26 F9 163.0(3) . . . . ?
O5 C23 C26 F7 160.5(3) . . . . ?
C24 C23 C26 F7 -76.2(3) . . . . ?
C25 C23 C26 F7 42.9(4) . . . . ?
O6 C27 C29 F13 -46.3(4) . . . . ?
C28 C27 C29 F13 75.7(4) . . . . ?
C30 C27 C29 F13 -165.4(3) . . . . ?
O6 C27 C29 F15 73.3(3) . . . . ?
C28 C27 C29 F15 -164.8(3) . . . . ?
C30 C27 C29 F15 -45.9(4) . . . . ?
O6 C27 C29 F14 -166.2(3) . . . . ?
C28 C27 C29 F14 -44.3(4) . . . . ?
C30 C27 C29 F14 74.7(4) . . . . ?
O5 C23 C25 F3 44.3(4) . . . . ?
C24 C23 C25 F3 -74.9(4) . . . . ?
C26 C23 C25 F3 165.3(3) . . . . ?
O5 C23 C25 F1 166.9(3) . . . . ?
C24 C23 C25 F1 47.6(4) . . . . ?
C26 C23 C25 F1 -72.2(3) . . . . ?
O5 C23 C25 F2 -74.3(3) . . . . ?
C24 C23 C25 F2 166.5(3) . . . . ?
C26 C23 C25 F2 46.7(4) . . . . ?
O7 C31 C32 F22 -74.5(3) . . . . ?
C33 C31 C32 F22 165.3(3) . . . . ?
C34 C31 C32 F22 45.6(4) . . . . ?
O7 C31 C32 F23 45.0(3) . . . . ?
C33 C31 C32 F23 -75.1(4) . . . . ?
C34 C31 C32 F23 165.2(3) . . . . ?
O7 C31 C32 F24 164.9(3) . . . . ?
C33 C31 C32 F24 44.8(4) . . . . ?
C34 C31 C32 F24 -74.9(3) . . . . ?
O6 C27 C28 F11 -44.9(4) . . . . ?
C30 C27 C28 F11 77.7(4) . . . . ?
C29 C27 C28 F11 -164.2(3) . . . . ?
O6 C27 C28 F12 -167.1(3) . . . . ?
C30 C27 C28 F12 -44.5(4) . . . . ?
C29 C27 C28 F12 73.6(4) . . . . ?
O6 C27 C28 F10 72.7(3) . . . . ?
C30 C27 C28 F10 -164.7(3) . . . . ?
C29 C27 C28 F10 -46.6(4) . . . . ?
O5 C23 C24 F6 48.0(4) . . . . ?
C26 C23 C24 F6 -76.2(4) . . . . ?
C25 C23 C24 F6 165.0(3) . . . . ?
O5 C23 C24 F4 169.5(3) . . . . ?
C26 C23 C24 F4 45.4(4) . . . . ?
C25 C23 C24 F4 -73.5(4) . . . . ?
O5 C23 C24 F5 -70.4(4) . . . . ?
C26 C23 C24 F5 165.4(3) . . . . ?
C25 C23 C24 F5 46.6(4) . . . . ?
O8 C35 C37 F28 43.6(4) . . . . ?
C36 C35 C37 F28 -78.6(3) . . . . ?
C38 C35 C37 F28 162.4(3) . . . . ?
O8 C35 C37 F29 167.0(3) . . . . ?
C36 C35 C37 F29 44.7(4) . . . . ?
C38 C35 C37 F29 -74.2(4) . . . . ?
O8 C35 C37 F30 -74.0(4) . . . . ?
C36 C35 C37 F30 163.8(3) . . . . ?
C38 C35 C37 F30 44.8(4) . . . . ?
O8 C35 C38 F31 46.2(4) . . . . ?
C37 C35 C38 F31 -75.2(4) . . . . ?
C36 C35 C38 F31 165.4(3) . . . . ?
O8 C35 C38 F33 -72.5(3) . . . . ?
C37 C35 C38 F33 166.1(3) . . . . ?
C36 C35 C38 F33 46.7(4) . . . . ?
O8 C35 C38 F32 166.6(3) . . . . ?
C37 C35 C38 F32 45.1(4) . . . . ?
C36 C35 C38 F32 -74.3(4) . . . . ?
