#------------------------------------------------------------------------------
#$Date: 2021-07-05 19:52:10 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267077 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/01/1560181.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_1560181
loop_
_publ_author_name
'Arnold, Amela'
'Sherbow, Tobias J.'
'Bohanon, Amanda M.'
'Sayler, Richard I.'
'Britt, R. David'
'Smith, Allison M.'
'Fettinger, James C.'
'Berben, Louise A.'
_publ_section_title
;
 Delocalization tunable by ligand substitution in [L₂Al]
 ⁿ⁻ complexes highlights a mechanism for strong
 electronic coupling.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              675
_journal_page_last               682
_journal_paper_doi               10.1039/d0sc02812f
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety
'(C39 H29 Al Cl F10 N3 O2), 0.5(C6 H12), 0.5(C4 H8 O)'
_chemical_formula_sum            'C44 H39 Al Cl F10 N3 O2.5'
_chemical_formula_weight         902.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-05-06 deposited with the CCDC.	2020-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.1935(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.8433(3)
_cell_length_b                   10.2481(3)
_cell_length_c                   20.4010(6)
_cell_measurement_reflns_used    9796
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.10
_cell_measurement_theta_min      4.45
_cell_volume                     2003.63(10)
_computing_cell_refinement       'SAINT (8.37a) (Bruker, 2016)'
_computing_data_collection       'Apex3 (2017.3) (Bruker, 2017)'
_computing_data_reduction        'SAINT (8.37a) (Bruker, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14050
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.356
_diffrn_reflns_theta_min         2.224
_exptl_absorpt_coefficient_mu    1.867
_exptl_absorpt_correction_T_max  0.6787
_exptl_absorpt_correction_T_min  0.5452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Sheldrick, 2016)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       Block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.318
_exptl_crystal_size_min          0.212
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details
; 
 Flack x determined using 3097 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.011(7)
_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     604
_refine_ls_number_reflns         7584
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0361
_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)+(0.0435P)²+0.8875P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0925
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                7079
_reflns_number_total             7584
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02812f2.cif
_cod_data_source_block           TJS64FMI
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1560179--1560182.cif.
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C44 H39 Al Cl F10 N3 O2.50'
_cod_database_code               1560181
_shelx_shelxl_version_number     2017/1
_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   0.553
_shelx_estimated_absorpt_t_max   0.693
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
Cl1 Cl -0.09818(9) 0.90156(9) 0.25148(4) 0.0362(2) Uani 1 1 d . . . . .
Al1 Al 0.12086(11) 0.84437(10) 0.26081(5) 0.0269(2) Uani 1 1 d . . . . .
C1 C 0.0481(4) 0.9336(3) 0.11578(16) 0.0264(7) Uani 1 1 d . . . . .
N1 N 0.1542(3) 0.9029(3) 0.17187(13) 0.0263(5) Uani 1 1 d . . . . .
O1 O 0.0509(3) 0.6662(2) 0.21619(12) 0.0321(5) Uani 1 1 d . . . . .
C2 C 0.0116(4) 0.8532(3) 0.05949(17) 0.0288(7) Uani 1 1 d . . . . .
N2 N 0.3074(3) 0.7952(3) 0.27071(13) 0.0256(6) Uani 1 1 d . . . . .
O2 O 0.1830(3) 1.0248(2) 0.30045(12) 0.0339(5) Uani 1 1 d . . . . .
C3 C -0.0940(4) 0.8834(4) 0.00497(17) 0.0333(8) Uani 1 1 d . . . . .
F3 F 0.0813(2) 0.74080(19) 0.05817(10) 0.0363(5) Uani 1 1 d . . . . .
N3 N 0.1540(3) 0.7571(3) 0.35141(13) 0.0268(6) Uani 1 1 d . . . . .
C4 C -0.1714(4) 0.9964(4) 0.00477(18) 0.0347(8) Uani 1 1 d . . . . .
F4 F -0.1235(3) 0.8030(2) -0.04868(10) 0.0459(6) Uani 1 1 d . . . . .
C5 C -0.1393(4) 1.0780(4) 0.05988(19) 0.0338(8) Uani 1 1 d . . . . .
F5 F -0.2736(2) 1.0262(3) -0.04869(11) 0.0449(5) Uani 1 1 d . . . . .
C6 C -0.0314(4) 1.0475(3) 0.11364(16) 0.0291(7) Uani 1 1 d . . . . .
F6 F -0.2105(3) 1.1902(2) 0.05979(12) 0.0466(6) Uani 1 1 d . . . . .
C7 C 0.2869(4) 0.8801(3) 0.16316(16) 0.0269(7) Uani 1 1 d . . . . .
F7 F 0.0018(2) 1.1339(2) 0.16416(10) 0.0369(5) Uani 1 1 d . . . . .
C8 C 0.3327(4) 0.9206(3) 0.10252(16) 0.0279(7) Uani 1 1 d . . . . .
C9 C 0.4125(4) 0.8402(4) 0.07130(17) 0.0322(7) Uani 1 1 d . . . . .
H9 H 0.438968 0.756136 0.089412 0.039 Uiso 1 1 calc R U . . .
C10 C 0.4540(4) 0.8809(4) 0.01414(18) 0.0386(8) Uani 1 1 d . . . . .
H10 H 0.509717 0.825116 -0.006165 0.046 Uiso 1 1 calc R U . . .
C11 C 0.4150(4) 1.0020(4) -0.01354(19) 0.0399(9) Uani 1 1 d . . . . .
H11 H 0.443290 1.029274 -0.052887 0.048 Uiso 1 1 calc R U . . .
C12 C 0.3347(4) 1.0830(4) 0.0161(2) 0.0392(9) Uani 1 1 d . . . . .
H12 H 0.306980 1.165996 -0.003094 0.047 Uiso 1 1 calc R U . . .
C13 C 0.2943(4) 1.0440(3) 0.07397(18) 0.0312(7) Uani 1 1 d . . . . .
H13 H 0.240221 1.101059 0.094485 0.037 Uiso 1 1 calc R U . . .
C14 C 0.3769(4) 0.8241(3) 0.22068(16) 0.0268(7) Uani 1 1 d . . . . .
C15 C 0.5205(4) 0.8065(3) 0.23285(17) 0.0304(7) Uani 1 1 d . . . . .
H15 H 0.569495 0.829771 0.199485 0.036 Uiso 1 1 calc R U . . .
C16 C 0.5926(4) 0.7546(4) 0.29426(18) 0.0330(7) Uani 1 1 d . . . . .
H16 H 0.690621 0.741885 0.302562 0.040 Uiso 1 1 calc R U . . .
C17 C 0.5208(4) 0.7214(3) 0.34338(17) 0.0290(7) Uani 1 1 d . . . . .
H17 H 0.569545 0.685561 0.385067 0.035 Uiso 1 1 calc R U . . .
C18 C 0.3780(4) 0.7410(3) 0.33113(16) 0.0249(6) Uani 1 1 d . . . . .
C19 C 0.2887(4) 0.7143(3) 0.37535(16) 0.0270(7) Uani 1 1 d . . . . .
C20 C 0.3345(3) 0.6520(3) 0.44156(16) 0.0264(7) Uani 1 1 d . . . . .
C21 C 0.4092(4) 0.5341(4) 0.45026(18) 0.0311(7) Uani 1 1 d . . . . .
H21 H 0.436725 0.494936 0.413100 0.037 Uiso 1 1 calc R U . . .
C22 C 0.4430(4) 0.4748(4) 0.5129(2) 0.0356(8) Uani 1 1 d . . . . .
H22 H 0.495615 0.396245 0.518587 0.043 Uiso 1 1 calc R U . . .
C23 C 0.4013(4) 0.5281(4) 0.56723(19) 0.0389(8) Uani 1 1 d . . . . .
H23 H 0.422325 0.484765 0.609511 0.047 Uiso 1 1 calc R U . . .
C24 C 0.3285(4) 0.6452(4) 0.55997(18) 0.0380(8) Uani 1 1 d . . . . .
H24 H 0.301331 0.683102 0.597512 0.046 Uiso 1 1 calc R U . . .
C25 C 0.2955(4) 0.7068(3) 0.49775(17) 0.0306(7) Uani 1 1 d . . . . .
H25 H 0.245842 0.786975 0.493057 0.037 Uiso 1 1 calc R U . . .
C26 C 0.0513(4) 0.6999(3) 0.38070(16) 0.0263(7) Uani 1 1 d . . . . .
C27 C -0.0295(4) 0.7714(3) 0.41498(16) 0.0293(7) Uani 1 1 d . . . . .
F27 F -0.0087(2) 0.9000(2) 0.42439(10) 0.0370(5) Uani 1 1 d . . . . .
C28 C -0.1283(4) 0.7145(4) 0.44432(18) 0.0334(8) Uani 1 1 d . . . . .
F28 F -0.2027(3) 0.7879(2) 0.47720(12) 0.0453(6) Uani 1 1 d . . . . .
C29 C -0.1486(4) 0.5811(4) 0.44063(19) 0.0359(8) Uani 1 1 d . . . . .
F29 F -0.2451(2) 0.5261(3) 0.46863(12) 0.0475(6) Uani 1 1 d . . . . .
C30 C -0.0691(4) 0.5061(4) 0.40744(18) 0.0341(8) Uani 1 1 d . . . . .
F30 F -0.0864(3) 0.3761(2) 0.40446(12) 0.0461(6) Uani 1 1 d . . . . .
C31 C 0.0271(4) 0.5652(3) 0.37786(17) 0.0298(7) Uani 1 1 d . . . . .
F31 F 0.1031(2) 0.48816(19) 0.34632(11) 0.0376(5) Uani 1 1 d . . . . .
C32 C 0.1507(4) 0.5650(3) 0.20807(19) 0.0348(8) Uani 1 1 d . . . . .
H32A H 0.215882 0.548278 0.249996 0.042 Uiso 1 1 calc R U . . .
H32B H 0.201479 0.590608 0.175189 0.042 Uiso 1 1 calc R U . . .
C33 C 0.0630(5) 0.4462(4) 0.1849(2) 0.0467(10) Uani 1 1 d . . . . .
H33A H 0.042052 0.399571 0.222208 0.056 Uiso 1 1 calc R U . . .
H33B H 0.108244 0.388348 0.159569 0.056 Uiso 1 1 calc R U . . .
C34 C -0.0672(5) 0.5058(4) 0.1410(2) 0.0518(12) Uani 1 1 d . . . . .
H34A H -0.145304 0.447584 0.135710 0.062 Uiso 1 1 calc R U . . .
H34B H -0.052946 0.528317 0.097337 0.062 Uiso 1 1 calc R U . . .
C35 C -0.0884(4) 0.6271(4) 0.1806(2) 0.0449(10) Uani 1 1 d . . . . .
H35A H -0.132436 0.695149 0.150857 0.054 Uiso 1 1 calc R U . . .
H35B H -0.145395 0.607651 0.211780 0.054 Uiso 1 1 calc R U . . .
C36 C 0.3016(5) 1.0945(4) 0.2852(2) 0.0406(9) Uani 1 1 d . . . . .
H36A H 0.286369 1.110445 0.237693 0.049 Uiso 1 1 calc R U . . .
H36B H 0.385609 1.044393 0.299333 0.049 Uiso 1 1 calc R U . . .
C37 C 0.3130(5) 1.2233(4) 0.3238(2) 0.0437(9) Uani 1 1 d . . . . .
H37A H 0.408712 1.245831 0.342432 0.052 Uiso 1 1 calc R U . . .
H37B H 0.268822 1.293042 0.295419 0.052 Uiso 1 1 calc R U . . .
C38 C 0.2379(6) 1.1946(4) 0.3781(2) 0.0494(11) Uani 1 1 d . . . . .
H38A H 0.204228 1.273045 0.394584 0.059 Uiso 1 1 calc R U . . .
H38B H 0.296803 1.148835 0.414920 0.059 Uiso 1 1 calc R U . . .
C39 C 0.1183(6) 1.1090(4) 0.3415(3) 0.0562(13) Uani 1 1 d . . . . .
H39A H 0.079905 1.059102 0.372807 0.067 Uiso 1 1 calc R U . . .
H39B H 0.045538 1.160573 0.314121 0.067 Uiso 1 1 calc R U . . .
O41 O 0.5995(12) 0.1963(10) 0.2044(7) 0.105(3) Uani 0.5 1 d D U P A 1
C42 C 0.730(3) 0.252(3) 0.243(2) 0.104(6) Uani 0.5 1 d D U P A 1
H42A H 0.755884 0.210223 0.286534 0.125 Uiso 0.5 1 calc R U P A 1
H42B H 0.802986 0.239618 0.220211 0.125 Uiso 0.5 1 calc R U P A 1
C43 C 0.7089(12) 0.3897(16) 0.2524(7) 0.077(3) Uani 0.5 1 d D U P A 1
H43A H 0.763420 0.440978 0.228545 0.092 Uiso 0.5 1 calc R U P A 1
H43B H 0.733364 0.413027 0.299229 0.092 Uiso 0.5 1 calc R U P A 1
C44 C 0.561(2) 0.4081(17) 0.2246(15) 0.079(4) Uani 0.5 1 d D U P A 1
H44A H 0.513556 0.416679 0.260674 0.095 Uiso 0.5 1 calc R U P A 1
H44B H 0.546671 0.487179 0.198753 0.095 Uiso 0.5 1 calc R U P A 1
C45 C 0.502(3) 0.300(2) 0.182(2) 0.070(4) Uani 0.5 1 d D U P A 1
H45A H 0.410815 0.277519 0.188497 0.084 Uiso 0.5 1 calc R U P A 1
H45B H 0.494760 0.319424 0.135465 0.084 Uiso 0.5 1 calc R U P A 1
C41B C 0.624(2) 0.2675(15) 0.1826(11) 0.105(4) Uani 0.5 1 d D U P B 2
H41B H 0.677090 0.311775 0.152405 0.126 Uiso 0.5 1 calc R U P B 2
C42B C 0.705(4) 0.278(3) 0.2540(19) 0.108(7) Uani 0.5 1 d D U P B 2
H42C H 0.687961 0.205348 0.280505 0.130 Uiso 0.5 1 calc R U P B 2
H42D H 0.803225 0.286349 0.256898 0.130 Uiso 0.5 1 calc R U P B 2
C43B C 0.6470(13) 0.3965(15) 0.2735(6) 0.074(3) Uani 0.5 1 d D U P B 2
H43C H 0.719391 0.460619 0.285810 0.088 Uiso 0.5 1 calc R U P B 2
H43D H 0.609359 0.379921 0.312218 0.088 Uiso 0.5 1 calc R U P B 2
C44B C 0.532(3) 0.4493(18) 0.2165(14) 0.079(4) Uani 0.5 1 d D U P B 2
H44C H 0.457362 0.486373 0.233365 0.095 Uiso 0.5 1 calc R U P B 2
H44D H 0.567875 0.514084 0.190845 0.095 Uiso 0.5 1 calc R U P B 2
C45B C 0.486(3) 0.333(2) 0.176(2) 0.069(4) Uani 0.5 1 d D U P B 2
H45C H 0.443762 0.354416 0.130090 0.082 Uiso 0.5 1 calc R U P B 2
H45D H 0.422996 0.281046 0.194615 0.082 Uiso 0.5 1 calc R U P B 2
C46B C 0.6230(19) 0.1262(16) 0.1706(10) 0.110(5) Uani 0.5 1 d D . P B 2
H46A H 0.718974 0.094695 0.176299 0.165 Uiso 0.5 1 calc R U P B 2
H46B H 0.578547 0.081926 0.202796 0.165 Uiso 0.5 1 calc R U P B 2
H46C H 0.570513 0.107642 0.124631 0.165 Uiso 0.5 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 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'
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
N2 Al1 N1 79.59(12) . . ?
N2 Al1 N3 80.32(12) . . ?
N1 Al1 N3 159.63(13) . . ?
N2 Al1 O2 90.20(12) . . ?
N1 Al1 O2 89.51(11) . . ?
N3 Al1 O2 93.85(11) . . ?
N2 Al1 O1 91.68(12) . . ?
N1 Al1 O1 88.44(11) . . ?
N3 Al1 O1 88.86(11) . . ?
O2 Al1 O1 176.93(11) . . ?
N2 Al1 Cl1 178.78(10) . . ?
N1 Al1 Cl1 101.60(9) . . ?
N3 Al1 Cl1 98.51(9) . . ?
O2 Al1 Cl1 89.55(9) . . ?
O1 Al1 Cl1 88.63(8) . . ?
C2 C1 N1 123.1(3) . . ?
C2 C1 C6 115.5(3) . . ?
N1 C1 C6 121.4(3) . . ?
C7 N1 C1 119.1(3) . . ?
C7 N1 Al1 114.9(2) . . ?
C1 N1 Al1 124.2(2) . . ?
C35 O1 C32 109.2(3) . . ?
C35 O1 Al1 129.7(2) . . ?
C32 O1 Al1 120.4(2) . . ?
F3 C2 C3 118.2(3) . . ?
F3 C2 C1 119.1(3) . . ?
C3 C2 C1 122.7(3) . . ?
C14 N2 C18 120.6(3) . . ?
C14 N2 Al1 120.1(2) . . ?
C18 N2 Al1 119.0(2) . . ?
C39 O2 C36 108.1(3) . . ?
C39 O2 Al1 129.3(3) . . ?
C36 O2 Al1 122.4(2) . . ?
F4 C3 C2 120.2(3) . . ?
F4 C3 C4 119.5(3) . . ?
C2 C3 C4 120.3(3) . . ?
C19 N3 C26 116.2(3) . . ?
C19 N3 Al1 114.1(2) . . ?
C26 N3 Al1 126.2(2) . . ?
F5 C4 C5 121.1(3) . . ?
F5 C4 C3 120.2(3) . . ?
C5 C4 C3 118.7(3) . . ?
F6 C5 C6 120.1(3) . . ?
F6 C5 C4 119.6(3) . . ?
C6 C5 C4 120.2(3) . . ?
F7 C6 C5 118.1(3) . . ?
F7 C6 C1 119.3(3) . . ?
C5 C6 C1 122.5(3) . . ?
N1 C7 C14 113.1(3) . . ?
N1 C7 C8 122.9(3) . . ?
C14 C7 C8 123.8(3) . . ?
C9 C8 C13 118.0(3) . . ?
C9 C8 C7 122.1(3) . . ?
C13 C8 C7 119.8(3) . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C9 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 119.7(3) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.3(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
N2 C14 C15 119.6(3) . . ?
N2 C14 C7 112.0(3) . . ?
C15 C14 C7 128.1(3) . . ?
C14 C15 C16 119.8(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 N2 120.1(3) . . ?
C17 C18 C19 127.3(3) . . ?
N2 C18 C19 112.6(3) . . ?
N3 C19 C18 113.5(3) . . ?
N3 C19 C20 122.2(3) . . ?
C18 C19 C20 124.2(3) . . ?
C21 C20 C25 118.2(3) . . ?
C21 C20 C19 122.1(3) . . ?
C25 C20 C19 119.5(3) . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 119.9(3) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 119.9(4) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C20 120.9(3) . . ?
C24 C25 H25 119.5 . . ?
C20 C25 H25 119.5 . . ?
C27 C26 C31 115.6(3) . . ?
C27 C26 N3 122.9(3) . . ?
C31 C26 N3 121.5(3) . . ?
F27 C27 C28 116.9(3) . . ?
F27 C27 C26 120.5(3) . . ?
C28 C27 C26 122.5(3) . . ?
F28 C28 C29 119.8(3) . . ?
F28 C28 C27 120.1(3) . . ?
C29 C28 C27 120.1(3) . . ?
F29 C29 C30 120.7(4) . . ?
F29 C29 C28 120.1(4) . . ?
C30 C29 C28 119.1(3) . . ?
F30 C30 C31 120.6(3) . . ?
F30 C30 C29 119.7(3) . . ?
C31 C30 C29 119.7(3) . . ?
F31 C31 C30 117.7(3) . . ?
F31 C31 C26 119.3(3) . . ?
C30 C31 C26 122.9(3) . . ?
O1 C32 C33 104.9(3) . . ?
O1 C32 H32A 110.8 . . ?
C33 C32 H32A 110.8 . . ?
O1 C32 H32B 110.8 . . ?
C33 C32 H32B 110.8 . . ?
H32A C32 H32B 108.8 . . ?
C32 C33 C34 101.9(3) . . ?
C32 C33 H33A 111.4 . . ?
C34 C33 H33A 111.4 . . ?
C32 C33 H33B 111.4 . . ?
C34 C33 H33B 111.4 . . ?
H33A C33 H33B 109.2 . . ?
C33 C34 C35 102.4(3) . . ?
C33 C34 H34A 111.3 . . ?
C35 C34 H34A 111.3 . . ?
C33 C34 H34B 111.3 . . ?
C35 C34 H34B 111.3 . . ?
H34A C34 H34B 109.2 . . ?
O1 C35 C34 105.2(4) . . ?
O1 C35 H35A 110.7 . . ?
C34 C35 H35A 110.7 . . ?
O1 C35 H35B 110.7 . . ?
C34 C35 H35B 110.7 . . ?
H35A C35 H35B 108.8 . . ?
O2 C36 C37 106.3(3) . . ?
O2 C36 H36A 110.5 . . ?
C37 C36 H36A 110.5 . . ?
O2 C36 H36B 110.5 . . ?
C37 C36 H36B 110.5 . . ?
H36A C36 H36B 108.7 . . ?
C38 C37 C36 102.8(3) . . ?
C38 C37 H37A 111.2 . . ?
C36 C37 H37A 111.2 . . ?
C38 C37 H37B 111.2 . . ?
C36 C37 H37B 111.2 . . ?
H37A C37 H37B 109.1 . . ?
C37 C38 C39 102.1(3) . . ?
C37 C38 H38A 111.4 . . ?
C39 C38 H38A 111.4 . . ?
C37 C38 H38B 111.4 . . ?
C39 C38 H38B 111.4 . . ?
H38A C38 H38B 109.2 . . ?
O2 C39 C38 103.5(4) . . ?
O2 C39 H39A 111.1 . . ?
C38 C39 H39A 111.1 . . ?
O2 C39 H39B 111.1 . . ?
C38 C39 H39B 111.1 . . ?
H39A C39 H39B 109.0 . . ?
C45 O41 C42 108.9(18) . . ?
C43 C42 O41 108.8(19) . . ?
C43 C42 H42A 109.9 . . ?
O41 C42 H42A 109.9 . . ?
C43 C42 H42B 109.9 . . ?
O41 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
C42 C43 C44 103.6(16) . . ?
C42 C43 H43A 111.0 . . ?
C44 C43 H43A 111.0 . . ?
C42 C43 H43B 111.0 . . ?
C44 C43 H43B 111.0 . . ?
H43A C43 H43B 109.0 . . ?
C45 C44 C43 111.5(17) . . ?
C45 C44 H44A 109.3 . . ?
C43 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C43 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
O41 C45 C44 103.1(17) . . ?
O41 C45 H45A 111.1 . . ?
C44 C45 H45A 111.1 . . ?
O41 C45 H45B 111.1 . . ?
C44 C45 H45B 111.1 . . ?
H45A C45 H45B 109.1 . . ?
C46B C41B C45B 117.0(18) . . ?
C46B C41B C42B 102.6(18) . . ?
C45B C41B C42B 109(2) . . ?
C46B C41B H41B 109.3 . . ?
C45B C41B H41B 109.3 . . ?
C42B C41B H41B 109.3 . . ?
C43B C42B C41B 100.3(19) . . ?
C43B C42B H42C 111.7 . . ?
C41B C42B H42C 111.7 . . ?
C43B C42B H42D 111.7 . . ?
C41B C42B H42D 111.7 . . ?
H42C C42B H42D 109.5 . . ?
C42B C43B C44B 111.1(17) . . ?
C42B C43B H43C 109.4 . . ?
C44B C43B H43C 109.4 . . ?
C42B C43B H43D 109.4 . . ?
C44B C43B H43D 109.4 . . ?
H43C C43B H43D 108.0 . . ?
C45B C44B C43B 102.8(15) . . ?
C45B C44B H44C 111.2 . . ?
C43B C44B H44C 111.2 . . ?
C45B C44B H44D 111.2 . . ?
C43B C44B H44D 111.2 . . ?
H44C C44B H44D 109.1 . . ?
C44B C45B C41B 99(2) . . ?
C44B C45B H45C 112.0 . . ?
C41B C45B H45C 112.0 . . ?
C44B C45B H45D 112.0 . . ?
C41B C45B H45D 112.0 . . ?
H45C C45B H45D 109.6 . . ?
C41B C46B H46A 109.5 . . ?
C41B C46B H46B 109.5 . . ?
H46A C46B H46B 109.5 . . ?
C41B C46B H46C 109.5 . . ?
H46A C46B H46C 109.5 . . ?
H46B C46B H46C 109.5 . . ?
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
Cl1 Al1 2.2003(13) . ?
Al1 N2 1.870(3) . ?
Al1 N1 2.008(3) . ?
Al1 N3 2.012(3) . ?
Al1 O2 2.055(3) . ?
Al1 O1 2.085(3) . ?
C1 C2 1.392(5) . ?
C1 N1 1.398(4) . ?
C1 C6 1.400(5) . ?
N1 C7 1.378(4) . ?
O1 C35 1.454(5) . ?
O1 C32 1.464(4) . ?
C2 F3 1.344(4) . ?
C2 C3 1.373(5) . ?
N2 C14 1.385(4) . ?
N2 C18 1.386(4) . ?
O2 C39 1.448(5) . ?
O2 C36 1.461(5) . ?
C3 F4 1.347(4) . ?
C3 C4 1.386(5) . ?
N3 C19 1.377(5) . ?
N3 C26 1.414(4) . ?
C4 F5 1.339(4) . ?
C4 C5 1.378(6) . ?
C5 F6 1.347(4) . ?
C5 C6 1.377(5) . ?
C6 F7 1.342(4) . ?
C7 C14 1.420(5) . ?
C7 C8 1.470(4) . ?
C8 C9 1.389(5) . ?
C8 C13 1.407(5) . ?
C9 C10 1.385(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.390(5) . ?
C15 C16 1.396(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.422(5) . ?
C19 C20 1.469(5) . ?
C20 C21 1.405(5) . ?
C20 C25 1.406(5) . ?
C21 C22 1.386(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.382(5) . ?
C26 C31 1.400(5) . ?
C27 F27 1.341(4) . ?
C27 C28 1.382(5) . ?
C28 F28 1.333(4) . ?
C28 C29 1.381(6) . ?
C29 F29 1.339(4) . ?
C29 C30 1.380(6) . ?
C30 F30 1.343(4) . ?
C30 C31 1.375(5) . ?
C31 F31 1.347(4) . ?
C32 C33 1.505(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C33 C34 1.514(7) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C34 C35 1.524(7) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C36 C37 1.528(5) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C37 C38 1.493(6) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C38 C39 1.520(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
O41 C45 1.43(2) . ?
O41 C42 1.46(3) . ?
C42 C43 1.44(2) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C43 C44 1.45(2) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C44 C45 1.45(2) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C41B C46B 1.468(18) . ?
C41B C45B 1.49(2) . ?
C41B C42B 1.50(3) . ?
C41B H41B 1.0000 . ?
C42B C43B 1.43(2) . ?
C42B H42C 0.9600 . ?
C42B H42D 0.9600 . ?
C43B C44B 1.53(2) . ?
C43B H43C 0.9600 . ?
C43B H43D 0.9600 . ?
C44B C45B 1.46(2) . ?
C44B H44C 0.9600 . ?
C44B H44D 0.9600 . ?
C45B H45C 0.9600 . ?
C45B H45D 0.9600 . ?
C46B H46A 0.9800 . ?
C46B H46B 0.9800 . ?
C46B H46C 0.9800 . ?
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
C2 C1 N1 C7 57.1(4) . . . . ?
C6 C1 N1 C7 -124.6(3) . . . . ?
C2 C1 N1 Al1 -106.5(3) . . . . ?
C6 C1 N1 Al1 71.8(4) . . . . ?
N1 C1 C2 F3 -0.4(5) . . . . ?
C6 C1 C2 F3 -178.8(3) . . . . ?
N1 C1 C2 C3 179.2(3) . . . . ?
C6 C1 C2 C3 0.8(5) . . . . ?
N1 Al1 N2 C14 3.2(2) . . . . ?
N3 Al1 N2 C14 179.9(3) . . . . ?
O2 Al1 N2 C14 -86.2(2) . . . . ?
O1 Al1 N2 C14 91.4(2) . . . . ?
N1 Al1 N2 C18 177.2(3) . . . . ?
N3 Al1 N2 C18 -6.2(2) . . . . ?
O2 Al1 N2 C18 87.7(2) . . . . ?
O1 Al1 N2 C18 -94.7(2) . . . . ?
F3 C2 C3 F4 -1.5(5) . . . . ?
C1 C2 C3 F4 178.9(3) . . . . ?
F3 C2 C3 C4 178.2(3) . . . . ?
C1 C2 C3 C4 -1.4(5) . . . . ?
F4 C3 C4 F5 -0.8(5) . . . . ?
C2 C3 C4 F5 179.5(3) . . . . ?
F4 C3 C4 C5 -179.6(3) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
F5 C4 C5 F6 -0.8(5) . . . . ?
C3 C4 C5 F6 178.0(3) . . . . ?
F5 C4 C5 C6 -178.3(3) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
F6 C5 C6 F7 -1.7(5) . . . . ?
C4 C5 C6 F7 175.7(3) . . . . ?
F6 C5 C6 C1 -178.5(3) . . . . ?
C4 C5 C6 C1 -1.1(5) . . . . ?
C2 C1 C6 F7 -176.3(3) . . . . ?
N1 C1 C6 F7 5.2(5) . . . . ?
C2 C1 C6 C5 0.5(5) . . . . ?
N1 C1 C6 C5 -178.0(3) . . . . ?
C1 N1 C7 C14 -167.7(3) . . . . ?
Al1 N1 C7 C14 -2.6(4) . . . . ?
C1 N1 C7 C8 17.4(5) . . . . ?
Al1 N1 C7 C8 -177.5(2) . . . . ?
N1 C7 C8 C9 -137.3(4) . . . . ?
C14 C7 C8 C9 48.3(5) . . . . ?
N1 C7 C8 C13 41.9(5) . . . . ?
C14 C7 C8 C13 -132.4(4) . . . . ?
C13 C8 C9 C10 0.6(5) . . . . ?
C7 C8 C9 C10 179.9(3) . . . . ?
C8 C9 C10 C11 -0.9(6) . . . . ?
C9 C10 C11 C12 0.3(6) . . . . ?
C10 C11 C12 C13 0.6(6) . . . . ?
C11 C12 C13 C8 -1.0(6) . . . . ?
C9 C8 C13 C12 0.4(5) . . . . ?
C7 C8 C13 C12 -178.9(3) . . . . ?
C18 N2 C14 C15 -4.2(5) . . . . ?
Al1 N2 C14 C15 169.6(2) . . . . ?
C18 N2 C14 C7 -179.4(3) . . . . ?
Al1 N2 C14 C7 -5.5(4) . . . . ?
N1 C7 C14 N2 5.0(4) . . . . ?
C8 C7 C14 N2 179.8(3) . . . . ?
N1 C7 C14 C15 -169.7(3) . . . . ?
C8 C7 C14 C15 5.2(5) . . . . ?
N2 C14 C15 C16 2.8(5) . . . . ?
C7 C14 C15 C16 177.1(3) . . . . ?
C14 C15 C16 C17 -0.5(5) . . . . ?
C15 C16 C17 C18 -0.4(5) . . . . ?
C16 C17 C18 N2 -1.0(5) . . . . ?
C16 C17 C18 C19 -179.3(3) . . . . ?
C14 N2 C18 C17 3.3(4) . . . . ?
Al1 N2 C18 C17 -170.6(2) . . . . ?
C14 N2 C18 C19 -178.1(3) . . . . ?
Al1 N2 C18 C19 8.0(4) . . . . ?
C26 N3 C19 C18 160.8(3) . . . . ?
Al1 N3 C19 C18 0.3(4) . . . . ?
C26 N3 C19 C20 -21.6(4) . . . . ?
Al1 N3 C19 C20 178.0(2) . . . . ?
C17 C18 C19 N3 173.5(3) . . . . ?
N2 C18 C19 N3 -4.9(4) . . . . ?
C17 C18 C19 C20 -4.1(5) . . . . ?
N2 C18 C19 C20 177.4(3) . . . . ?
N3 C19 C20 C21 131.0(4) . . . . ?
C18 C19 C20 C21 -51.6(5) . . . . ?
N3 C19 C20 C25 -44.9(5) . . . . ?
C18 C19 C20 C25 132.5(4) . . . . ?
C25 C20 C21 C22 -0.1(5) . . . . ?
C19 C20 C21 C22 -176.1(3) . . . . ?
C20 C21 C22 C23 1.6(6) . . . . ?
C21 C22 C23 C24 -2.2(6) . . . . ?
C22 C23 C24 C25 1.3(6) . . . . ?
C23 C24 C25 C20 0.1(6) . . . . ?
C21 C20 C25 C24 -0.7(5) . . . . ?
C19 C20 C25 C24 175.3(3) . . . . ?
C19 N3 C26 C27 119.3(4) . . . . ?
Al1 N3 C26 C27 -82.9(4) . . . . ?
C19 N3 C26 C31 -59.3(4) . . . . ?
Al1 N3 C26 C31 98.4(4) . . . . ?
C31 C26 C27 F27 175.8(3) . . . . ?
N3 C26 C27 F27 -2.9(5) . . . . ?
C31 C26 C27 C28 -0.4(5) . . . . ?
N3 C26 C27 C28 -179.1(3) . . . . ?
F27 C27 C28 F28 3.3(5) . . . . ?
C26 C27 C28 F28 179.5(3) . . . . ?
F27 C27 C28 C29 -175.6(3) . . . . ?
C26 C27 C28 C29 0.6(6) . . . . ?
F28 C28 C29 F29 1.6(6) . . . . ?
C27 C28 C29 F29 -179.5(3) . . . . ?
F28 C28 C29 C30 -178.9(3) . . . . ?
C27 C28 C29 C30 0.1(6) . . . . ?
F29 C29 C30 F30 -1.5(6) . . . . ?
C28 C29 C30 F30 178.9(3) . . . . ?
F29 C29 C30 C31 178.6(3) . . . . ?
C28 C29 C30 C31 -0.9(6) . . . . ?
F30 C30 C31 F31 -0.2(5) . . . . ?
C29 C30 C31 F31 179.6(3) . . . . ?
F30 C30 C31 C26 -178.6(3) . . . . ?
C29 C30 C31 C26 1.2(6) . . . . ?
C27 C26 C31 F31 -178.9(3) . . . . ?
N3 C26 C31 F31 -0.2(5) . . . . ?
C27 C26 C31 C30 -0.6(5) . . . . ?
N3 C26 C31 C30 178.1(3) . . . . ?
C35 O1 C32 C33 -17.0(4) . . . . ?
Al1 O1 C32 C33 171.3(2) . . . . ?
O1 C32 C33 C34 35.4(4) . . . . ?
C32 C33 C34 C35 -39.9(4) . . . . ?
C32 O1 C35 C34 -8.4(4) . . . . ?
Al1 O1 C35 C34 162.3(2) . . . . ?
C33 C34 C35 O1 30.2(4) . . . . ?
C39 O2 C36 C37 4.2(4) . . . . ?
Al1 O2 C36 C37 179.9(2) . . . . ?
O2 C36 C37 C38 21.5(4) . . . . ?
C36 C37 C38 C39 -37.7(4) . . . . ?
C36 O2 C39 C38 -27.9(4) . . . . ?
Al1 O2 C39 C38 156.8(2) . . . . ?
C37 C38 C39 O2 41.0(4) . . . . ?
C45 O41 C42 C43 7(4) . . . . ?
O41 C42 C43 C44 6(4) . . . . ?
C42 C43 C44 C45 -17(4) . . . . ?
C42 O41 C45 C44 -16(4) . . . . ?
C43 C44 C45 O41 21(4) . . . . ?
C46B C41B C42B C43B -152(2) . . . . ?
C45B C41B C42B C43B -28(4) . . . . ?
C41B C42B C43B C44B 2(4) . . . . ?
C42B C43B C44B C45B 24(4) . . . . ?
C43B C44B C45B C41B -38(3) . . . . ?
C46B C41B C45B C44B 158(2) . . . . ?
C42B C41B C45B C44B 43(3) . . . . ?
