#------------------------------------------------------------------------------
#$Date: 2021-03-05 04:01:47 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/61/7706160.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_7706160
loop_
_publ_author_name
'Malinowski, Przemysław J'
'Zhuravlev, Vadim'
'Jaroń, Tomasz'
'Santiso-Quinones, Gustavo'
'Krossing, Ingo'
_publ_section_title
;
 Extending the chemistry of weakly basic ligands: solvates of
 Ag⁺ and Cu⁺ stabilized by
 [Al{OC(CF₃)₃}₄]⁻ anion as
 model examples in the screening of useful weakly interacting solvents.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2050
_journal_page_last               2056
_journal_paper_doi               10.1039/d0dt03437a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C22 Al Cl9 Cu F36 N3 O4'
_chemical_formula_weight         1463.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-11-25 deposited with the CCDC.	2020-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.111(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2034(5)
_cell_length_b                   15.9579(5)
_cell_length_c                   26.0862(7)
_cell_measurement_reflns_used    7882
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.7530
_cell_measurement_theta_min      3.4180
_cell_volume                     4576.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.55a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.55a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.55a (Rigaku OD, 2019)'
_computing_molecular_graphics    ShelxLe-1008
_computing_publication_material  'Vesta (Momma, Izumi, 2011)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS in SHELXTL Version 2014/3'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            33914
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.516
_diffrn_reflns_theta_min         3.264
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.472
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.125
_exptl_crystal_description       block
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     800
_refine_ls_number_reflns         8984
_refine_ls_number_restraints     4402
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.0867
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1405P)²+3.0621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2299
_refine_ls_wR_factor_ref         0.2776
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5452
_reflns_number_total             8984
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03437a2.cif
_cod_data_source_block           exp_1719_a
_cod_depositor_comments
'Adding full bibliography for 7706158--7706165.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7706160
_shelx_shelxl_version_number     2014/7
_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   0.316
_shelx_estimated_absorpt_t_max   0.663
loop_
_space_group_symop_operation_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_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
O1_5 O 0.4910(4) 0.6534(3) 0.38818(19) 0.0523(12) Uani 1 1 d D U . A 1
C1_5 C 0.4328(5) 0.5912(4) 0.3574(2) 0.0449(14) Uani 1 1 d D U . A 1
C2_5 C 0.2971(6) 0.6096(5) 0.3353(3) 0.0588(17) Uani 1 1 d D U . A 1
F1_5 F 0.2477(4) 0.6500(3) 0.37130(18) 0.0639(11) Uani 1 1 d D U . A 1
F2_5 F 0.2326(4) 0.5412(3) 0.32246(19) 0.0726(13) Uani 1 1 d D U . A 1
F3_5 F 0.2873(5) 0.6620(4) 0.29535(19) 0.0858(16) Uani 1 1 d D U . A 1
C3_5 C 0.4995(7) 0.5750(5) 0.3118(3) 0.0667(19) Uani 1 1 d D U . A 1
F4_5 F 0.6080(4) 0.5389(3) 0.3290(2) 0.0749(14) Uani 1 1 d D U . A 1
F5_5 F 0.5223(5) 0.6476(4) 0.28994(19) 0.0874(15) Uani 1 1 d D U . A 1
F6_5 F 0.4357(5) 0.5259(4) 0.2762(2) 0.102(2) Uani 1 1 d D U . A 1
C4_5 C 0.4422(7) 0.5139(5) 0.3928(3) 0.0660(19) Uani 1 1 d D U . A 1
F7_5 F 0.5535(4) 0.5049(3) 0.4216(2) 0.0854(16) Uani 1 1 d D U . A 1
F8_5 F 0.4203(5) 0.4416(3) 0.3658(3) 0.0949(17) Uani 1 1 d D U . A 1
F9_5 F 0.3627(5) 0.5182(4) 0.4249(2) 0.0850(15) Uani 1 1 d D U . A 1
O1_4 O 0.4712(5) 0.8205(3) 0.35913(16) 0.0522(12) Uani 1 1 d D U . . .
C1_4 C 0.4267(5) 0.8935(4) 0.3374(2) 0.0440(14) Uani 1 1 d D U . . .
C2_4 C 0.4473(7) 0.9660(4) 0.3781(3) 0.0611(17) Uani 1 1 d D U . . .
F1_4 F 0.3678(4) 0.9628(3) 0.40992(18) 0.0690(12) Uani 1 1 d D U . . .
F2_4 F 0.4379(5) 1.0408(3) 0.3559(2) 0.0807(15) Uani 1 1 d D U . . .
F3_4 F 0.5601(4) 0.9605(3) 0.40718(19) 0.0762(14) Uani 1 1 d D U . . .
C3_4 C 0.4924(7) 0.9127(5) 0.2922(3) 0.0659(19) Uani 1 1 d D U . . .
F4_4 F 0.5024(5) 0.8452(4) 0.26354(18) 0.0869(16) Uani 1 1 d D U . . .
F5_4 F 0.6047(4) 0.9415(3) 0.30886(19) 0.0741(14) Uani 1 1 d D U . . .
F6_4 F 0.4321(5) 0.9712(4) 0.26007(19) 0.0907(17) Uani 1 1 d D U . . .
C4_4 C 0.2884(6) 0.8847(5) 0.3170(2) 0.0594(17) Uani 1 1 d D U . . .
F7_4 F 0.2656(5) 0.8436(4) 0.27109(17) 0.0854(16) Uani 1 1 d D U . . .
F8_4 F 0.2319(4) 0.9589(3) 0.30828(19) 0.0758(14) Uani 1 1 d D U . . .
F9_4 F 0.2356(4) 0.8427(3) 0.35002(17) 0.0636(11) Uani 1 1 d D U . . .
O1_3 O 0.6415(4) 0.7673(3) 0.44929(16) 0.0453(11) Uani 1 1 d D U . . .
C1_3 C 0.7635(5) 0.7605(4) 0.4540(2) 0.0415(13) Uani 1 1 d D U . . .
C2_3 C 0.8233(6) 0.8293(4) 0.4917(2) 0.0557(16) Uani 1 1 d D U . . .
F1_3 F 0.7685(5) 0.9027(3) 0.4822(2) 0.0834(15) Uani 1 1 d D U . . .
F2_3 F 0.9403(4) 0.8422(3) 0.49033(17) 0.0663(12) Uani 1 1 d D U . . .
F3_3 F 0.8180(5) 0.8101(3) 0.54144(15) 0.0770(14) Uani 1 1 d D U . . .
C3_3 C 0.8079(6) 0.6740(4) 0.4769(3) 0.0584(17) Uani 1 1 d D U . . .
F4_3 F 0.7861(5) 0.6153(3) 0.4400(2) 0.0841(15) Uani 1 1 d D U . . .
F5_3 F 0.7514(4) 0.6526(3) 0.51537(19) 0.0732(13) Uani 1 1 d D U . . .
F6_3 F 0.9282(4) 0.6725(3) 0.49675(18) 0.0662(12) Uani 1 1 d D U . . .
C4_3 C 0.8017(6) 0.7713(5) 0.4008(2) 0.0597(17) Uani 1 1 d D U . . .
F7_3 F 0.7296(4) 0.7303(4) 0.36342(16) 0.0757(14) Uani 1 1 d D U . . .
F8_3 F 0.9167(4) 0.7477(3) 0.40116(17) 0.0706(14) Uani 1 1 d D U . . .
F9_3 F 0.7954(4) 0.8528(3) 0.38640(19) 0.0817(15) Uani 1 1 d D U . . .
O1_2 O 0.397(3) 0.773(2) 0.4523(7) 0.0445(11) Uani 0.433(7) 1 d D U P A 2
C1_2 C 0.3720(11) 0.7655(7) 0.5003(5) 0.0391(12) Uani 0.433(7) 1 d D U P A 2
C2_2 C 0.4543(11) 0.8212(8) 0.5404(4) 0.050(3) Uani 0.433(7) 1 d D U P A 2
F1_2 F 0.5646(11) 0.7877(8) 0.5560(6) 0.054(3) Uani 0.433(7) 1 d D U P A 2
F2_2 F 0.4081(13) 0.8356(8) 0.5834(3) 0.047(3) Uani 0.433(7) 1 d D U P A 2
F3_2 F 0.4744(17) 0.8971(10) 0.5223(7) 0.051(4) Uani 0.433(7) 1 d D U P A 2
C3_2 C 0.2383(11) 0.7911(8) 0.4978(5) 0.045(3) Uani 0.433(7) 1 d D U P A 2
F4_2 F 0.1641(19) 0.7569(12) 0.4561(6) 0.056(4) Uani 0.433(7) 1 d D U P A 2
F5_2 F 0.2272(11) 0.8743(6) 0.4955(4) 0.058(3) Uani 0.433(7) 1 d D U P A 2
F6_2 F 0.197(2) 0.7655(15) 0.5402(7) 0.046(4) Uani 0.433(7) 1 d D U P A 2
C4_2 C 0.3869(11) 0.6730(7) 0.5199(4) 0.045(3) Uani 0.433(7) 1 d D U P A 2
F7_2 F 0.2930(10) 0.6269(7) 0.4955(4) 0.054(3) Uani 0.433(7) 1 d D U P A 2
F8_2 F 0.3899(18) 0.6659(10) 0.5706(4) 0.053(4) Uani 0.433(7) 1 d D U P A 2
F9_2 F 0.4860(16) 0.6437(12) 0.5051(7) 0.048(4) Uani 0.433(7) 1 d D U P A 2
O1_1 O 0.398(2) 0.7737(16) 0.4508(6) 0.0445(11) Uani 0.567(7) 1 d D U P A 1
C1_1 C 0.3716(9) 0.7727(6) 0.4988(4) 0.0391(12) Uani 0.567(7) 1 d D U P A 1
C2_1 C 0.2386(9) 0.7427(6) 0.4940(4) 0.048(2) Uani 0.567(7) 1 d D U P A 1
F1_1 F 0.1686(15) 0.7777(9) 0.4516(6) 0.058(3) Uani 0.567(7) 1 d D U P A 1
F2_1 F 0.187(2) 0.7616(13) 0.5347(7) 0.056(4) Uani 0.567(7) 1 d D U P A 1
F3_1 F 0.2333(9) 0.6598(5) 0.4890(4) 0.064(2) Uani 0.567(7) 1 d D U P A 1
C3_1 C 0.4557(9) 0.7153(7) 0.5374(4) 0.049(2) Uani 0.567(7) 1 d D U P A 1
F4_1 F 0.5635(8) 0.7520(6) 0.5563(4) 0.052(2) Uani 0.567(7) 1 d D U P A 1
F5_1 F 0.4858(14) 0.6446(9) 0.5169(6) 0.055(3) Uani 0.567(7) 1 d D U P A 1
F6_1 F 0.4082(14) 0.6928(8) 0.5787(4) 0.060(3) Uani 0.567(7) 1 d D U P A 1
C4_1 C 0.3812(10) 0.8623(6) 0.5211(4) 0.055(3) Uani 0.567(7) 1 d D U P A 1
F7_1 F 0.4829(13) 0.8980(9) 0.5116(6) 0.066(4) Uani 0.567(7) 1 d D U P A 1
F8_1 F 0.3809(11) 0.8643(7) 0.5723(4) 0.063(3) Uani 0.567(7) 1 d D U P A 1
F9_1 F 0.2878(8) 0.9102(6) 0.5000(4) 0.072(3) Uani 0.567(7) 1 d D U P A 1
Cl1 Cl 0.42959(18) 1.02691(12) 0.06422(8) 0.0621(5) Uani 1 1 d . . . . .
C1 C 0.4370(7) 0.9002(4) 0.1291(2) 0.0448(15) Uani 1 1 d . . . . .
N1 N 0.3774(6) 0.8493(4) 0.1413(2) 0.0492(14) Uani 1 1 d . . . . .
Al1 Al 0.49997(15) 0.75321(10) 0.41127(6) 0.0273(4) Uani 1 1 d . . . . .
C3 C 0.0518(7) 0.7466(4) 0.1993(2) 0.0436(15) Uani 1 1 d . . . . .
N3 N 0.3892(6) 0.6532(4) 0.1559(2) 0.0521(15) Uani 1 1 d . . . . .
Cl3 Cl 0.63482(17) 0.91503(12) 0.08949(7) 0.0556(5) Uani 1 1 d . . . . .
N2 N 0.1399(6) 0.7479(3) 0.1823(2) 0.0458(14) Uani 1 1 d . . . . .
Cl2 Cl 0.5781(2) 1.02649(14) 0.16823(8) 0.0719(6) Uani 1 1 d . . . . .
C2 C 0.5173(6) 0.9656(4) 0.1132(3) 0.0458(15) Uani 1 1 d . . . . .
C4 C -0.0581(7) 0.7451(4) 0.2214(3) 0.0502(17) Uani 1 1 d . . . . .
Cl4 Cl -0.1483(2) 0.83244(17) 0.19728(9) 0.0826(7) Uani 1 1 d . . . . .
C5 C 0.4493(7) 0.6003(4) 0.1463(3) 0.0467(16) Uani 1 1 d . . . . .
Cl5 Cl -0.1369(2) 0.65164(16) 0.20344(10) 0.0825(7) Uani 1 1 d . . . . .
Cl6 Cl -0.01643(19) 0.75080(13) 0.28958(6) 0.0622(5) Uani 1 1 d . . . . .
C6 C 0.5254(7) 0.5311(4) 0.1325(3) 0.0483(16) Uani 1 1 d . . . . .
Cl8 Cl 0.5968(2) 0.48184(15) 0.19019(8) 0.0782(7) Uani 1 1 d . . . . .
Cl9 Cl 0.63562(19) 0.57518(14) 0.10030(7) 0.0646(5) Uani 1 1 d . . . . .
Cu1 Cu 0.29165(10) 0.75249(6) 0.16019(4) 0.0451(3) Uani 1 1 d . . . . .
Cl7 Cl 0.4336(2) 0.46262(15) 0.09044(11) 0.0821(8) 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
C1_5 O1_5 Al1 151.9(5) . . ?
O1_5 C1_5 C4_5 105.2(5) . . ?
O1_5 C1_5 C3_5 109.2(5) . . ?
C4_5 C1_5 C3_5 110.1(5) . . ?
O1_5 C1_5 C2_5 113.9(5) . . ?
C4_5 C1_5 C2_5 109.0(5) . . ?
C3_5 C1_5 C2_5 109.4(5) . . ?
F2_5 C2_5 F3_5 111.5(6) . . ?
F2_5 C2_5 F1_5 107.2(6) . . ?
F3_5 C2_5 F1_5 105.3(6) . . ?
F2_5 C2_5 C1_5 112.9(6) . . ?
F3_5 C2_5 C1_5 109.8(6) . . ?
F1_5 C2_5 C1_5 109.8(5) . . ?
F6_5 C3_5 F5_5 109.7(7) . . ?
F6_5 C3_5 F4_5 108.3(6) . . ?
F5_5 C3_5 F4_5 106.2(6) . . ?
F6_5 C3_5 C1_5 111.5(6) . . ?
F5_5 C3_5 C1_5 110.2(6) . . ?
F4_5 C3_5 C1_5 110.8(6) . . ?
F7_5 C4_5 F9_5 108.5(6) . . ?
F7_5 C4_5 F8_5 105.0(6) . . ?
F9_5 C4_5 F8_5 107.2(6) . . ?
F7_5 C4_5 C1_5 111.9(6) . . ?
F9_5 C4_5 C1_5 111.1(6) . . ?
F8_5 C4_5 C1_5 112.9(6) . . ?
C1_4 O1_4 Al1 150.7(4) . . ?
O1_4 C1_4 C3_4 107.6(5) . . ?
O1_4 C1_4 C4_4 109.4(5) . . ?
C3_4 C1_4 C4_4 110.5(5) . . ?
O1_4 C1_4 C2_4 111.2(5) . . ?
C3_4 C1_4 C2_4 110.2(5) . . ?
C4_4 C1_4 C2_4 108.0(5) . . ?
F2_4 C2_4 F1_4 107.5(6) . . ?
F2_4 C2_4 F3_4 107.0(6) . . ?
F1_4 C2_4 F3_4 108.4(6) . . ?
F2_4 C2_4 C1_4 112.5(6) . . ?
F1_4 C2_4 C1_4 111.5(6) . . ?
F3_4 C2_4 C1_4 109.6(5) . . ?
F4_4 C3_4 F5_4 106.6(6) . . ?
F4_4 C3_4 F6_4 107.3(6) . . ?
F5_4 C3_4 F6_4 107.0(6) . . ?
F4_4 C3_4 C1_4 112.0(6) . . ?
F5_4 C3_4 C1_4 112.4(5) . . ?
F6_4 C3_4 C1_4 111.1(6) . . ?
F9_4 C4_4 F8_4 107.7(6) . . ?
F9_4 C4_4 F7_4 107.5(6) . . ?
F8_4 C4_4 F7_4 106.1(5) . . ?
F9_4 C4_4 C1_4 111.6(5) . . ?
F8_4 C4_4 C1_4 112.8(6) . . ?
F7_4 C4_4 C1_4 110.9(6) . . ?
C1_3 O1_3 Al1 147.9(4) . . ?
O1_3 C1_3 C4_3 111.2(5) . . ?
O1_3 C1_3 C2_3 108.0(5) . . ?
C4_3 C1_3 C2_3 109.5(5) . . ?
O1_3 C1_3 C3_3 110.5(5) . . ?
C4_3 C1_3 C3_3 108.9(5) . . ?
C2_3 C1_3 C3_3 108.7(5) . . ?
F1_3 C2_3 F2_3 106.2(6) . . ?
F1_3 C2_3 F3_3 106.2(6) . . ?
F2_3 C2_3 F3_3 106.7(5) . . ?
F1_3 C2_3 C1_3 112.5(5) . . ?
F2_3 C2_3 C1_3 113.7(5) . . ?
F3_3 C2_3 C1_3 111.1(6) . . ?
F5_3 C3_3 F4_3 108.5(6) . . ?
F5_3 C3_3 F6_3 107.0(6) . . ?
F4_3 C3_3 F6_3 107.1(6) . . ?
F5_3 C3_3 C1_3 110.9(5) . . ?
F4_3 C3_3 C1_3 110.3(6) . . ?
F6_3 C3_3 C1_3 112.8(6) . . ?
F7_3 C4_3 F8_3 108.5(6) . . ?
F7_3 C4_3 F9_3 106.3(6) . . ?
F8_3 C4_3 F9_3 105.7(6) . . ?
F7_3 C4_3 C1_3 112.0(5) . . ?
F8_3 C4_3 C1_3 113.4(5) . . ?
F9_3 C4_3 C1_3 110.5(6) . . ?
C1_2 O1_2 Al1 147(2) . . ?
O1_2 C1_2 C2_2 112.0(16) . . ?
O1_2 C1_2 C3_2 108.2(15) . . ?
C2_2 C1_2 C3_2 109.0(10) . . ?
O1_2 C1_2 C4_2 111.5(16) . . ?
C2_2 C1_2 C4_2 108.1(9) . . ?
C3_2 C1_2 C4_2 107.8(9) . . ?
F3_2 C2_2 F1_2 105.2(13) . . ?
F3_2 C2_2 F2_2 105.0(11) . . ?
F1_2 C2_2 F2_2 107.3(12) . . ?
F3_2 C2_2 C1_2 113.8(11) . . ?
F1_2 C2_2 C1_2 112.0(10) . . ?
F2_2 C2_2 C1_2 112.9(10) . . ?
F5_2 C3_2 F6_2 107.2(13) . . ?
F5_2 C3_2 F4_2 109.3(12) . . ?
F6_2 C3_2 F4_2 106.5(15) . . ?
F5_2 C3_2 C1_2 110.3(10) . . ?
F6_2 C3_2 C1_2 111.8(13) . . ?
F4_2 C3_2 C1_2 111.6(13) . . ?
F8_2 C4_2 F9_2 113.5(13) . . ?
F8_2 C4_2 F7_2 107.2(11) . . ?
F9_2 C4_2 F7_2 107.0(12) . . ?
F8_2 C4_2 C1_2 113.0(11) . . ?
F9_2 C4_2 C1_2 106.3(12) . . ?
F7_2 C4_2 C1_2 109.7(10) . . ?
C1_1 O1_1 Al1 148.5(18) . . ?
O1_1 C1_1 C4_1 109.2(13) . . ?
O1_1 C1_1 C3_1 113.6(13) . . ?
C4_1 C1_1 C3_1 108.4(8) . . ?
O1_1 C1_1 C2_1 108.0(12) . . ?
C4_1 C1_1 C2_1 108.3(8) . . ?
C3_1 C1_1 C2_1 109.1(8) . . ?
F3_1 C2_1 F2_1 106.5(12) . . ?
F3_1 C2_1 F1_1 108.9(10) . . ?
F2_1 C2_1 F1_1 106.6(13) . . ?
F3_1 C2_1 C1_1 109.8(9) . . ?
F2_1 C2_1 C1_1 115.0(12) . . ?
F1_1 C2_1 C1_1 109.7(10) . . ?
F5_1 C3_1 F6_1 105.6(10) . . ?
F5_1 C3_1 F4_1 103.8(11) . . ?
F6_1 C3_1 F4_1 106.8(10) . . ?
F5_1 C3_1 C1_1 114.6(10) . . ?
F6_1 C3_1 C1_1 113.4(10) . . ?
F4_1 C3_1 C1_1 111.9(9) . . ?
F9_1 C4_1 F7_1 108.1(11) . . ?
F9_1 C4_1 F8_1 104.2(9) . . ?
F7_1 C4_1 F8_1 109.9(11) . . ?
F9_1 C4_1 C1_1 112.8(9) . . ?
F7_1 C4_1 C1_1 109.1(10) . . ?
F8_1 C4_1 C1_1 112.7(9) . . ?
N1 C1 C2 178.8(7) . . ?
C1 N1 Cu1 172.5(6) . . ?
O1_5 Al1 O1_1 113.0(9) . . ?
O1_5 Al1 O1_4 108.5(2) . . ?
O1_1 Al1 O1_4 108.2(8) . . ?
O1_5 Al1 O1_3 108.2(2) . . ?
O1_1 Al1 O1_3 106.1(8) . . ?
O1_4 Al1 O1_3 112.9(2) . . ?
O1_4 Al1 O1_2 108.9(10) . . ?
O1_3 Al1 O1_2 105.5(10) . . ?
N2 C3 C4 179.2(7) . . ?
C5 N3 Cu1 169.4(6) . . ?
C3 N2 Cu1 175.1(5) . . ?
C1 C2 Cl1 108.1(5) . . ?
C1 C2 Cl3 108.1(5) . . ?
Cl1 C2 Cl3 110.7(3) . . ?
C1 C2 Cl2 108.6(4) . . ?
Cl1 C2 Cl2 111.1(4) . . ?
Cl3 C2 Cl2 110.1(4) . . ?
C3 C4 Cl5 109.2(5) . . ?
C3 C4 Cl6 108.7(5) . . ?
Cl5 C4 Cl6 109.7(4) . . ?
C3 C4 Cl4 108.4(5) . . ?
Cl5 C4 Cl4 110.7(4) . . ?
Cl6 C4 Cl4 110.0(4) . . ?
N3 C5 C6 178.5(8) . . ?
C5 C6 Cl7 108.9(5) . . ?
C5 C6 Cl8 108.4(5) . . ?
Cl7 C6 Cl8 112.2(4) . . ?
C5 C6 Cl9 107.8(5) . . ?
Cl7 C6 Cl9 109.4(4) . . ?
Cl8 C6 Cl9 110.0(4) . . ?
N2 Cu1 N1 128.7(2) . . ?
N2 Cu1 N3 122.3(2) . . ?
N1 Cu1 N3 109.0(3) . . ?
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
O1_5 C1_5 1.362(7) . ?
O1_5 Al1 1.698(5) . ?
C1_5 C4_5 1.533(8) . ?
C1_5 C3_5 1.543(8) . ?
C1_5 C2_5 1.547(8) . ?
C2_5 F2_5 1.316(7) . ?
C2_5 F3_5 1.324(8) . ?
C2_5 F1_5 1.344(7) . ?
C3_5 F6_5 1.316(7) . ?
C3_5 F5_5 1.337(8) . ?
C3_5 F4_5 1.342(8) . ?
C4_5 F7_5 1.334(8) . ?
C4_5 F9_5 1.335(8) . ?
C4_5 F8_5 1.348(8) . ?
O1_4 C1_4 1.348(7) . ?
O1_4 Al1 1.714(4) . ?
C1_4 C3_4 1.536(8) . ?
C1_4 C4_4 1.544(8) . ?
C1_4 C2_4 1.557(8) . ?
C2_4 F2_4 1.323(7) . ?
C2_4 F1_4 1.330(8) . ?
C2_4 F3_4 1.345(8) . ?
C3_4 F4_4 1.330(8) . ?
C3_4 F5_4 1.332(8) . ?
C3_4 F6_4 1.346(7) . ?
C4_4 F9_4 1.318(7) . ?
C4_4 F8_4 1.341(8) . ?
C4_4 F7_4 1.347(7) . ?
O1_3 C1_3 1.353(7) . ?
O1_3 Al1 1.715(4) . ?
C1_3 C4_3 1.538(7) . ?
C1_3 C2_3 1.539(8) . ?
C1_3 C3_3 1.547(8) . ?
C2_3 F1_3 1.324(8) . ?
C2_3 F2_3 1.335(7) . ?
C2_3 F3_3 1.345(7) . ?
C3_3 F5_3 1.330(7) . ?
C3_3 F4_3 1.332(8) . ?
C3_3 F6_3 1.348(7) . ?
C4_3 F7_3 1.315(7) . ?
C4_3 F8_3 1.341(7) . ?
C4_3 F9_3 1.351(8) . ?
O1_2 C1_2 1.341(12) . ?
O1_2 Al1 1.75(2) . ?
C1_2 C2_2 1.538(11) . ?
C1_2 C3_2 1.542(12) . ?
C1_2 C4_2 1.562(12) . ?
C2_2 F3_2 1.335(12) . ?
C2_2 F1_2 1.336(12) . ?
C2_2 F2_2 1.343(11) . ?
C3_2 F5_2 1.334(11) . ?
C3_2 F6_2 1.343(12) . ?
C3_2 F4_2 1.350(12) . ?
C4_2 F8_2 1.322(11) . ?
C4_2 F9_2 1.329(12) . ?
C4_2 F7_2 1.340(11) . ?
O1_1 C1_1 1.342(10) . ?
O1_1 Al1 1.711(17) . ?
C1_1 C4_1 1.539(11) . ?
C1_1 C3_1 1.540(10) . ?
C1_1 C2_1 1.547(11) . ?
C2_1 F3_1 1.330(10) . ?
C2_1 F2_1 1.337(11) . ?
C2_1 F1_1 1.348(11) . ?
C3_1 F5_1 1.320(11) . ?
C3_1 F6_1 1.340(10) . ?
C3_1 F4_1 1.348(11) . ?
C4_1 F9_1 1.327(10) . ?
C4_1 F7_1 1.338(11) . ?
C4_1 F8_1 1.338(10) . ?
Cl1 C2 1.752(7) . ?
C1 N1 1.135(9) . ?
C1 C2 1.489(10) . ?
N1 Cu1 1.933(6) . ?
C3 N2 1.157(9) . ?
C3 C4 1.457(11) . ?
N3 C5 1.136(9) . ?
N3 Cu1 1.941(6) . ?
Cl3 C2 1.754(7) . ?
N2 Cu1 1.899(7) . ?
Cl2 C2 1.759(7) . ?
C4 Cl5 1.750(7) . ?
C4 Cl6 1.753(7) . ?
C4 Cl4 1.765(8) . ?
C5 C6 1.482(10) . ?
C6 Cl7 1.738(7) . ?
C6 Cl8 1.748(7) . ?
C6 Cl9 1.768(7) . ?
