#------------------------------------------------------------------------------
#$Date: 2023-03-02 10:43:05 +0200 (Thu, 02 Mar 2023) $
#$Revision: 281243 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/24/7712494.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_7712494
loop_
_publ_author_name
'Dissanayake, Deepamali'
'Forsyth, Craig M.'
'Vidovic, Dragoslav'
_publ_section_title
;
 Synthesis, Characterisation and Reactivity studies of Chiral
 β-Diketiminate-like Supported Aluminium Lewis Acid Complexes Towards
 Difficult Diels Alder Cycloadditions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00206C
_journal_year                    2023
_chemical_formula_moiety         'C45 H40 Al Cl2 N2 O'
_chemical_formula_sum            'C45 H40 Al Cl2 N2 O'
_chemical_formula_weight         722.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-10-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-01-18 deposited with the CCDC.	2023-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.056(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7756(2)
_cell_length_b                   9.9253(2)
_cell_length_c                   30.1239(5)
_cell_measurement_reflns_used    32612
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      31.6010
_cell_measurement_theta_min      3.5690
_cell_volume                     3782.07(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            49969
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.037
_diffrn_reflns_theta_min         3.221
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81554
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       prism
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.161
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details
;
 Flack x determined using 4366 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.031(14)
_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     554
_refine_ls_number_reflns         11268
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0329
_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)+(0.0500P)²+0.5221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0845
_reflns_Friedel_coverage         0.822
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.812
_reflns_number_gt                10357
_reflns_number_total             11268
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00206c2.cif
_cod_data_source_block           mx125_20
_cod_database_code               7712494
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C36(0.5) H36(0.5) C3'(0.5) H3'(0.5) C37(0.5) C4'(0.5) C38(0.5)
 H38(0.5) C5'(0.5) H5'(0.5) C14(0.5) C14'(0.5) C15(0.5) H15(0.5) C15'(0.5)
 H15'(0.5) C16(0.5) H16(0.5) C16'(0.5) H16'(0.5) C17(0.5) H17(0.5) C17'(0.5)
 H17'(0.5) C18(0.5) H18(0.5) C18'(0.5) H18'(0.5) C19(0.5) H19(0.5) C19'(0.5)
 H19'(0.5) C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5) C20'(0.5) H20D(0.5) H20E(0.5)
 H20F(0.5)
3.a Ternary CH refined with riding coordinates:
 C21(H21), C42(H42), C43(H43)
3.b Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B)
3.c Aromatic/amide H refined with riding coordinates:
 C36(H36), C3'(H3'), C38(H38), C5'(H5'), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C15'(H15'), C16(H16), C16'(H16'), C17(H17), C17'(H17'),
 C18(H18), C18'(H18'), C19(H19), C19'(H19'), C23(H23), C24(H24), C25(H25),
 C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C2(H2),
 C3(H3), C4(H4), C5(H5)
3.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C20'(H20D,H20E,H20F), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-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
Cl1 Cl 0.93475(4) 0.81877(5) 0.10619(2) 0.02742(10) Uani 1 1 d . . . . .
Cl2 Cl 0.66369(4) 0.81693(5) 0.08449(2) 0.02968(10) Uani 1 1 d . . . . .
Al1 Al 0.79907(4) 0.94016(5) 0.08432(2) 0.01650(10) Uani 1 1 d . . . . .
O1 O 0.85488(13) 1.13660(15) -0.02619(4) 0.0330(3) Uani 1 1 d . . . . .
N1 N 0.79068(11) 1.10788(15) 0.10923(4) 0.0160(3) Uani 1 1 d . . . . .
N2 N 0.81861(11) 0.99343(15) 0.02647(5) 0.0189(3) Uani 1 1 d . . . . .
C34 C 0.77488(13) 1.11603(18) 0.15588(5) 0.0178(3) Uani 1 1 d . . . . .
C35 C 0.67204(13) 1.1229(2) 0.16761(6) 0.0228(3) Uani 1 1 d . . . . .
C36 C 0.6617(7) 1.1129(7) 0.2148(3) 0.0192(14) Uani 0.5 1 d . . P A 1
H36 H 0.593062 1.106087 0.223393 0.023 Uiso 0.5 1 calc R U P A 1
C3' C 0.6582(7) 1.1558(7) 0.2104(3) 0.0209(14) Uani 0.5 1 d . . P A 2
H3' H 0.588719 1.172795 0.216886 0.025 Uiso 0.5 1 calc R U P A 2
C37 C 0.7489(6) 1.1130(6) 0.2478(2) 0.0219(12) Uani 0.5 1 d . . P A 1
C4' C 0.7434(5) 1.1654(6) 0.2452(2) 0.0224(12) Uani 0.5 1 d . . P A 2
C38 C 0.8489(9) 1.1083(7) 0.2346(4) 0.0199(15) Uani 0.5 1 d . . P A 1
H38 H 0.909002 1.098784 0.256867 0.024 Uiso 0.5 1 calc R U P A 1
C5' C 0.8439(10) 1.1503(8) 0.2339(4) 0.0234(17) Uani 0.5 1 d . . P A 2
H5' H 0.902766 1.162684 0.256555 0.028 Uiso 0.5 1 calc R U P A 2
C39 C 0.86325(13) 1.1171(2) 0.18971(6) 0.0225(3) Uani 1 1 d . . . . .
C40 C 0.57441(13) 1.12587(18) 0.13204(6) 0.0189(3) Uani 1 1 d . . . . .
C8 C 0.48054(13) 1.05341(19) 0.14785(5) 0.0194(3) Uani 1 1 d . . . . .
C9 C 0.49167(14) 0.9189(2) 0.16129(6) 0.0256(4) Uani 1 1 d . . . . .
H9 H 0.557806 0.875117 0.161322 0.031 Uiso 1 1 calc R U . . .
C10 C 0.40775(17) 0.8481(2) 0.17461(7) 0.0319(4) Uani 1 1 d . . . . .
H10 H 0.416607 0.756375 0.183315 0.038 Uiso 1 1 calc R U . . .
C11 C 0.31062(16) 0.9110(2) 0.17526(7) 0.0313(4) Uani 1 1 d . . . . .
H11 H 0.253209 0.863020 0.184619 0.038 Uiso 1 1 calc R U . . .
C12 C 0.29869(14) 1.0445(2) 0.16211(6) 0.0271(4) Uani 1 1 d . . . . .
H12 H 0.232645 1.088146 0.162468 0.032 Uiso 1 1 calc R U . . .
C13 C 0.38282(14) 1.1153(2) 0.14834(6) 0.0233(3) Uani 1 1 d . . . . .
H13 H 0.373384 1.206642 0.139214 0.028 Uiso 1 1 calc R U . . .
C14 C 0.5495(8) 1.2688(11) 0.1232(2) 0.0190(14) Uani 0.5 1 d . . P B 1
C14' C 0.5406(8) 1.2663(10) 0.1088(2) 0.0197(14) Uani 0.5 1 d . . P B 2
C15 C 0.5049(5) 1.3065(7) 0.0799(2) 0.0339(13) Uani 0.5 1 d . . P B 1
H15 H 0.496540 1.239481 0.057148 0.041 Uiso 0.5 1 calc R U P B 1
C15' C 0.5020(5) 1.2680(7) 0.0642(2) 0.0321(11) Uani 0.5 1 d . . P B 2
H15' H 0.498502 1.186836 0.047389 0.039 Uiso 0.5 1 calc R U P B 2
C16 C 0.4721(5) 1.4372(8) 0.0685(2) 0.0420(12) Uani 0.5 1 d . . P B 1
H16 H 0.441554 1.459407 0.038852 0.050 Uiso 0.5 1 calc R U P B 1
C16' C 0.4677(5) 1.3883(7) 0.0434(3) 0.0514(14) Uani 0.5 1 d . . P B 2
H16' H 0.439715 1.389958 0.012439 0.062 Uiso 0.5 1 calc R U P B 2
C17 C 0.4857(6) 1.5341(7) 0.1021(3) 0.0391(15) Uani 0.5 1 d . . P B 1
H17 H 0.465270 1.624527 0.095007 0.047 Uiso 0.5 1 calc R U P B 1
C17' C 0.4754(5) 1.5065(9) 0.0688(3) 0.057(2) Uani 0.5 1 d . . P B 2
H17' H 0.452502 1.589590 0.055029 0.068 Uiso 0.5 1 calc R U P B 2
C18 C 0.5276(4) 1.5024(5) 0.1449(2) 0.0359(10) Uani 0.5 1 d . . P B 1
H18 H 0.535668 1.569713 0.167596 0.043 Uiso 0.5 1 calc R U P B 1
C18' C 0.5159(6) 1.5036(7) 0.1138(4) 0.0445(18) Uani 0.5 1 d . . P B 2
H18' H 0.522866 1.584373 0.130818 0.053 Uiso 0.5 1 calc R U P B 2
C19 C 0.5582(4) 1.3714(5) 0.15495(19) 0.0263(9) Uani 0.5 1 d . . P B 1
H19 H 0.586581 1.350114 0.184981 0.032 Uiso 0.5 1 calc R U P B 1
C19' C 0.5459(4) 1.3823(6) 0.1335(2) 0.0333(11) Uani 0.5 1 d . . P B 2
H19' H 0.570784 1.378932 0.164684 0.040 Uiso 0.5 1 calc R U P B 2
C20 C 0.7340(4) 1.1226(7) 0.29679(16) 0.0315(11) Uani 0.5 1 d . . P A 1
H20A H 0.679744 1.190123 0.300261 0.047 Uiso 0.5 1 calc R U P A 1
H20B H 0.800872 1.149064 0.314684 0.047 Uiso 0.5 1 calc R U P A 1
H20C H 0.711745 1.034845 0.307084 0.047 Uiso 0.5 1 calc R U P A 1
C20' C 0.7282(4) 1.1958(8) 0.29304(17) 0.0365(12) Uani 0.5 1 d . . P A 2
H20D H 0.792548 1.172090 0.313186 0.055 Uiso 0.5 1 calc R U P A 2
H20E H 0.668656 1.142979 0.300953 0.055 Uiso 0.5 1 calc R U P A 2
H20F H 0.713387 1.292021 0.295998 0.055 Uiso 0.5 1 calc R U P A 2
C21 C 0.97596(12) 1.11456(19) 0.17838(5) 0.0189(3) Uani 1 1 d . . . . .
H21 H 0.974545 1.058348 0.150748 0.023 Uiso 1 1 calc R U . . .
C22 C 1.05212(13) 1.04515(18) 0.21526(5) 0.0190(3) Uani 1 1 d . . . . .
C23 C 1.04001(15) 0.9074(2) 0.22233(6) 0.0264(4) Uani 1 1 d . . . . .
H23 H 0.985595 0.859288 0.204231 0.032 Uiso 1 1 calc R U . . .
C24 C 1.10644(15) 0.8396(2) 0.25549(6) 0.0269(4) Uani 1 1 d . . . . .
H24 H 1.097489 0.745677 0.259816 0.032 Uiso 1 1 calc R U . . .
C25 C 1.18593(14) 0.9092(2) 0.28227(6) 0.0249(4) Uani 1 1 d . . . . .
H25 H 1.230966 0.863749 0.305263 0.030 Uiso 1 1 calc R U . . .
C26 C 1.19872(14) 1.0455(2) 0.27509(6) 0.0244(4) Uani 1 1 d . . . . .
H26 H 1.253514 1.093365 0.293042 0.029 Uiso 1 1 calc R U . . .
C27 C 1.13243(13) 1.11308(19) 0.24194(6) 0.0206(3) Uani 1 1 d . . . . .
H27 H 1.142190 1.206756 0.237501 0.025 Uiso 1 1 calc R U . . .
C28 C 1.01153(13) 1.25485(18) 0.16661(6) 0.0194(3) Uani 1 1 d . . . . .
C29 C 1.05787(15) 1.27361(19) 0.12783(6) 0.0232(4) Uani 1 1 d . . . . .
H29 H 1.067948 1.198313 0.109425 0.028 Uiso 1 1 calc R U . . .
C30 C 1.08966(17) 1.4012(2) 0.11564(7) 0.0314(4) Uani 1 1 d . . . . .
H30 H 1.121195 1.412266 0.089128 0.038 Uiso 1 1 calc R U . . .
C31 C 1.07528(17) 1.5116(2) 0.14217(7) 0.0323(4) Uani 1 1 d . . . . .
H31 H 1.096505 1.598752 0.133895 0.039 Uiso 1 1 calc R U . . .
C32 C 1.02985(16) 1.4943(2) 0.18076(7) 0.0304(4) Uani 1 1 d . . . . .
H32 H 1.019881 1.569913 0.199028 0.036 Uiso 1 1 calc R U . . .
C33 C 0.99852(14) 1.3669(2) 0.19314(6) 0.0254(4) Uani 1 1 d . . . . .
H33 H 0.967982 1.356371 0.219926 0.030 Uiso 1 1 calc R U . . .
C1 C 0.79967(13) 1.22862(18) 0.08718(6) 0.0186(3) Uani 1 1 d . . . . .
C2 C 0.79156(14) 1.35338(18) 0.10940(6) 0.0227(3) Uani 1 1 d . . . . .
H2 H 0.777730 1.352847 0.139571 0.027 Uiso 1 1 calc R U . . .
C3 C 0.80296(19) 1.4745(2) 0.08891(7) 0.0354(5) Uani 1 1 d . . . . .
H3 H 0.795991 1.555658 0.104943 0.042 Uiso 1 1 calc R U . . .
C4 C 0.8247(3) 1.4806(2) 0.04475(8) 0.0533(8) Uani 1 1 d . . . . .
H4 H 0.834570 1.564908 0.031017 0.064 Uiso 1 1 calc R U . . .
C5 C 0.8315(3) 1.3632(2) 0.02171(7) 0.0451(6) Uani 1 1 d . . . . .
H5 H 0.844697 1.366756 -0.008534 0.054 Uiso 1 1 calc R U . . .
C6 C 0.81939(17) 1.23644(19) 0.04177(6) 0.0258(4) Uani 1 1 d . . . . .
C7 C 0.82981(15) 1.11848(19) 0.01501(6) 0.0220(3) Uani 1 1 d . . . . .
C41 C 0.86597(19) 1.0052(2) -0.04620(7) 0.0313(4) Uani 1 1 d . . . . .
H41A H 0.939146 0.991378 -0.052583 0.038 Uiso 1 1 calc R U . . .
H41B H 0.816738 0.995798 -0.074485 0.038 Uiso 1 1 calc R U . . .
C42 C 0.83872(15) 0.90381(19) -0.01093(6) 0.0220(3) Uani 1 1 d . . . . .
H42 H 0.902627 0.847750 -0.000757 0.026 Uiso 1 1 calc R U . . .
C43 C 0.74586(15) 0.8102(2) -0.02667(6) 0.0274(4) Uani 1 1 d . . . . .
H43 H 0.733533 0.752174 -0.000752 0.033 Uiso 1 1 calc R U . . .
C44 C 0.64392(18) 0.8889(3) -0.04196(8) 0.0412(5) Uani 1 1 d . . . . .
H44A H 0.627790 0.947006 -0.017511 0.062 Uiso 1 1 calc R U . . .
H44B H 0.585526 0.825580 -0.050135 0.062 Uiso 1 1 calc R U . . .
H44C H 0.653280 0.944392 -0.068025 0.062 Uiso 1 1 calc R U . . .
C45 C 0.7771(2) 0.7183(3) -0.06346(8) 0.0381(5) Uani 1 1 d . . . . .
H45A H 0.787644 0.772626 -0.089620 0.057 Uiso 1 1 calc R U . . .
H45B H 0.720768 0.652353 -0.072070 0.057 Uiso 1 1 calc R U . . .
H45C H 0.842811 0.670953 -0.052232 0.057 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'
Cl Cl 0.1484 0.1585 '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'
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
Cl2 Al1 Cl1 107.50(3) . . ?
N1 Al1 Cl1 118.46(5) . . ?
N1 Al1 Cl2 115.35(5) . . ?
N1 Al1 N2 98.48(7) . . ?
N2 Al1 Cl1 103.77(5) . . ?
N2 Al1 Cl2 112.39(5) . . ?
C7 O1 C41 108.34(14) . . ?
C34 N1 Al1 118.09(11) . . ?
C1 N1 Al1 125.19(11) . . ?
C1 N1 C34 116.71(14) . . ?
C7 N2 Al1 123.39(12) . . ?
C7 N2 C42 109.44(14) . . ?
C42 N2 Al1 126.64(12) . . ?
C35 C34 N1 120.46(14) . . ?
C35 C34 C39 119.90(15) . . ?
C39 C34 N1 119.64(14) . . ?
C34 C35 C36 117.3(4) . . ?
C34 C35 C40 121.60(15) . . ?
C36 C35 C40 120.8(4) . . ?
C3' C35 C34 119.8(4) . . ?
C3' C35 C40 117.2(4) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 C35 121.9(7) . . ?
C37 C36 H36 119.0 . . ?
C35 C3' H3' 118.9 . . ?
C35 C3' C4' 122.1(7) . . ?
C4' C3' H3' 118.9 . . ?
C36 C37 C38 118.3(8) . . ?
C36 C37 C20 120.0(7) . . ?
C38 C37 C20 121.6(7) . . ?
C3' C4' C20' 122.3(6) . . ?
C5' C4' C3' 117.3(8) . . ?
C5' C4' C20' 120.4(7) . . ?
C37 C38 H38 119.1 . . ?
C37 C38 C39 121.7(9) . . ?
C39 C38 H38 119.1 . . ?
C4' C5' H5' 118.5 . . ?
C4' C5' C39 123.0(9) . . ?
C39 C5' H5' 118.5 . . ?
C34 C39 C5' 116.7(5) . . ?
C34 C39 C21 121.53(14) . . ?
C38 C39 C34 120.0(5) . . ?
C38 C39 C21 118.2(5) . . ?
C5' C39 C21 120.3(5) . . ?
C35 C40 C8 111.81(14) . . ?
C35 C40 C14' 118.0(3) . . ?
C8 C40 C14' 111.9(4) . . ?
C14 C40 C35 106.3(3) . . ?
C14 C40 C8 110.5(4) . . ?
C9 C8 C40 119.16(15) . . ?
C13 C8 C40 122.58(17) . . ?
C13 C8 C9 118.25(17) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.10(17) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.19(18) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.57(18) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 C12 120.64(19) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C15 C14 C40 118.5(7) . . ?
C19 C14 C40 125.9(5) . . ?
C19 C14 C15 115.4(9) . . ?
C15' C14' C40 118.8(7) . . ?
C15' C14' C19' 120.6(7) . . ?
C19' C14' C40 120.5(5) . . ?
C14 C15 H15 118.4 . . ?
C16 C15 C14 123.2(8) . . ?
C16 C15 H15 118.4 . . ?
C14' C15' H15' 119.9 . . ?
C14' C15' C16' 120.2(7) . . ?
C16' C15' H15' 119.9 . . ?
C15 C16 H16 121.2 . . ?
C17 C16 C15 117.7(6) . . ?
C17 C16 H16 121.2 . . ?
C15' C16' H16' 120.7 . . ?
C15' C16' C17' 118.7(6) . . ?
C17' C16' H16' 120.7 . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.5(6) . . ?
C18 C17 H17 119.3 . . ?
C16' C17' H17' 119.8 . . ?
C18' C17' C16' 120.5(7) . . ?
C18' C17' H17' 119.8 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119.1(6) . . ?
C19 C18 H18 120.5 . . ?
C17' C18' H18' 120.4 . . ?
C19' C18' C17' 119.1(7) . . ?
C19' C18' H18' 120.4 . . ?
C14 C19 H19 118.4 . . ?
C18 C19 C14 123.1(6) . . ?
C18 C19 H19 118.4 . . ?
C14' C19' C18' 120.9(7) . . ?
C14' C19' H19' 119.6 . . ?
C18' C19' H19' 119.6 . . ?
C37 C20 H20A 109.5 . . ?
C37 C20 H20B 109.5 . . ?
C37 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C4' C20' H20D 109.5 . . ?
C4' C20' H20E 109.5 . . ?
C4' C20' H20F 109.5 . . ?
H20D C20' H20E 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C39 C21 H21 106.7 . . ?
C39 C21 C22 111.59(14) . . ?
C22 C21 H21 106.7 . . ?
C28 C21 C39 111.05(15) . . ?
C28 C21 H21 106.7 . . ?
C28 C21 C22 113.56(13) . . ?
C23 C22 C21 118.55(15) . . ?
C27 C22 C21 122.98(16) . . ?
C27 C22 C23 118.47(16) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 120.97(17) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.93(18) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.4 . . ?
C26 C25 C24 119.23(17) . . ?
C26 C25 H25 120.4 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.78(17) . . ?
C27 C26 H26 119.6 . . ?
C22 C27 C26 120.61(17) . . ?
C22 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C21 119.54(16) . . ?
C33 C28 C21 122.24(16) . . ?
C33 C28 C29 118.22(17) . . ?
C28 C29 H29 119.5 . . ?
C28 C29 C30 121.02(18) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.00(19) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.52(19) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.62(19) . . ?
C33 C32 H32 119.7 . . ?
C28 C33 H33 119.7 . . ?
C32 C33 C28 120.61(18) . . ?
C32 C33 H33 119.7 . . ?
N1 C1 C2 120.91(15) . . ?
N1 C1 C6 123.03(16) . . ?
C2 C1 C6 116.05(16) . . ?
C1 C2 H2 118.8 . . ?
C3 C2 C1 122.33(18) . . ?
C3 C2 H2 118.8 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(2) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.6(2) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C7 122.38(16) . . ?
C5 C6 C1 120.19(18) . . ?
C5 C6 C7 117.42(17) . . ?
O1 C7 C6 117.64(16) . . ?
N2 C7 O1 115.09(16) . . ?
N2 C7 C6 127.26(16) . . ?
O1 C41 H41A 110.8 . . ?
O1 C41 H41B 110.8 . . ?
O1 C41 C42 104.83(14) . . ?
H41A C41 H41B 108.9 . . ?
C42 C41 H41A 110.8 . . ?
C42 C41 H41B 110.8 . . ?
N2 C42 C41 102.24(15) . . ?
N2 C42 H42 108.7 . . ?
N2 C42 C43 112.96(15) . . ?
C41 C42 H42 108.7 . . ?
C43 C42 C41 115.10(16) . . ?
C43 C42 H42 108.7 . . ?
C42 C43 H43 107.9 . . ?
C42 C43 C44 111.88(18) . . ?
C42 C43 C45 108.50(17) . . ?
C44 C43 H43 107.9 . . ?
C45 C43 H43 107.9 . . ?
C45 C43 C44 112.50(17) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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 2.1377(6) . ?
Cl2 Al1 2.1190(7) . ?
Al1 N1 1.8352(15) . ?
Al1 N2 1.8711(15) . ?
O1 C7 1.337(2) . ?
O1 C41 1.452(3) . ?
N1 C34 1.450(2) . ?
N1 C1 1.383(2) . ?
N2 C7 1.302(2) . ?
N2 C42 1.486(2) . ?
C34 C35 1.409(2) . ?
C34 C39 1.411(2) . ?
C35 C36 1.451(9) . ?
C35 C3' 1.366(10) . ?
C35 C40 1.526(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(12) . ?
C3' H3' 0.9500 . ?
C3' C4' 1.405(11) . ?
C37 C38 1.391(14) . ?
C37 C20 1.517(8) . ?
C4' C5' 1.382(14) . ?
C4' C20' 1.511(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.394(12) . ?
C5' H5' 0.9500 . ?
C5' C39 1.426(11) . ?
C39 C21 1.526(2) . ?
C40 C8 1.530(2) . ?
C40 C14 1.471(11) . ?
C40 C14' 1.592(9) . ?
C8 C9 1.397(3) . ?
C8 C13 1.393(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.395(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.398(8) . ?
C14 C19 1.391(10) . ?
C14' C15' 1.364(8) . ?
C14' C19' 1.367(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(10) . ?
C15' H15' 0.9500 . ?
C15' C16' 1.390(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(12) . ?
C16' H16' 0.9500 . ?
C16' C17' 1.398(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.364(9) . ?
C17' H17' 0.9500 . ?
C17' C18' 1.381(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(7) . ?
C18' H18' 0.9500 . ?
C18' C19' 1.373(10) . ?
C19 H19 0.9500 . ?
C19' H19' 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.534(2) . ?
C21 C28 1.522(3) . ?
C22 C23 1.396(3) . ?
C22 C27 1.386(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.394(2) . ?
C28 C33 1.393(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.392(3) . ?
C33 H33 0.9500 . ?
C1 C2 1.418(2) . ?
C1 C6 1.427(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.368(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.365(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.413(3) . ?
C6 C7 1.438(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.538(3) . ?
C42 H42 1.0000 . ?
C42 C43 1.529(3) . ?
C43 H43 1.0000 . ?
C43 C44 1.533(3) . ?
C43 C45 1.531(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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
Cl1 Al1 N1 C34 -69.25(12) . . . . ?
Cl1 Al1 N1 C1 109.82(12) . . . . ?
Cl1 Al1 N2 C7 -117.44(14) . . . . ?
Cl1 Al1 N2 C42 53.39(14) . . . . ?
Cl2 Al1 N1 C34 60.19(12) . . . . ?
Cl2 Al1 N1 C1 -120.74(12) . . . . ?
Cl2 Al1 N2 C7 126.72(14) . . . . ?
Cl2 Al1 N2 C42 -62.45(15) . . . . ?
Al1 N1 C34 C35 -91.34(18) . . . . ?
Al1 N1 C34 C39 88.68(18) . . . . ?
Al1 N1 C1 C2 179.72(13) . . . . ?
Al1 N1 C1 C6 -1.5(2) . . . . ?
Al1 N2 C7 O1 172.73(12) . . . . ?
Al1 N2 C7 C6 -6.5(3) . . . . ?
Al1 N2 C42 C41 -170.92(13) . . . . ?
Al1 N2 C42 C43 64.80(19) . . . . ?
O1 C41 C42 N2 -1.9(2) . . . . ?
O1 C41 C42 C43 120.90(18) . . . . ?
N1 Al1 N2 C7 4.75(16) . . . . ?
N1 Al1 N2 C42 175.57(14) . . . . ?
N1 C34 C35 C36 172.1(3) . . . . ?
N1 C34 C35 C3' -167.7(4) . . . . ?
N1 C34 C35 C40 -1.6(3) . . . . ?
N1 C34 C39 C38 -172.2(4) . . . . ?
N1 C34 C39 C5' 168.6(4) . . . . ?
N1 C34 C39 C21 2.1(3) . . . . ?
N1 C1 C2 C3 178.18(18) . . . . ?
N1 C1 C6 C5 -177.7(2) . . . . ?
N1 C1 C6 C7 1.0(3) . . . . ?
N2 Al1 N1 C34 179.97(11) . . . . ?
N2 Al1 N1 C1 -0.96(14) . . . . ?
N2 C42 C43 C44 58.0(2) . . . . ?
N2 C42 C43 C45 -177.28(17) . . . . ?
C34 N1 C1 C2 -1.2(2) . . . . ?
C34 N1 C1 C6 177.56(16) . . . . ?
C34 C35 C36 C37 7.7(8) . . . . ?
C34 C35 C3' C4' -8.9(8) . . . . ?
C34 C35 C40 C8 146.47(18) . . . . ?
C34 C35 C40 C14 -92.8(4) . . . . ?
C34 C35 C40 C14' -81.7(4) . . . . ?
C34 C39 C21 C22 -150.47(18) . . . . ?
C34 C39 C21 C28 81.7(2) . . . . ?
C35 C34 C39 C38 7.8(4) . . . . ?
C35 C34 C39 C5' -11.4(5) . . . . ?
C35 C34 C39 C21 -177.90(18) . . . . ?
C35 C36 C37 C38 -6.9(9) . . . . ?
C35 C36 C37 C20 171.2(5) . . . . ?
C35 C3' C4' C5' 4.9(10) . . . . ?
C35 C3' C4' C20' -177.3(6) . . . . ?
C35 C40 C8 C9 -56.9(2) . . . . ?
C35 C40 C8 C13 124.77(17) . . . . ?
C35 C40 C14 C15 147.5(6) . . . . ?
C35 C40 C14 C19 -38.0(9) . . . . ?
C35 C40 C14' C15' 142.3(6) . . . . ?
C35 C40 C14' C19' -40.5(9) . . . . ?
C36 C35 C40 C8 -27.0(4) . . . . ?
C36 C35 C40 C14 93.7(5) . . . . ?
C36 C37 C38 C39 6.5(10) . . . . ?
C3' C35 C40 C8 -47.1(4) . . . . ?
C3' C35 C40 C14' 84.8(5) . . . . ?
C3' C4' C5' C39 -4.3(10) . . . . ?
C37 C38 C39 C34 -7.1(8) . . . . ?
C37 C38 C39 C21 178.5(5) . . . . ?
C4' C5' C39 C34 7.6(9) . . . . ?
C4' C5' C39 C21 174.4(5) . . . . ?
C38 C39 C21 C22 23.9(4) . . . . ?
C38 C39 C21 C28 -103.9(4) . . . . ?
C5' C39 C21 C22 43.5(4) . . . . ?
C5' C39 C21 C28 -84.3(4) . . . . ?
C39 C34 C35 C36 -8.0(4) . . . . ?
C39 C34 C35 C3' 12.3(4) . . . . ?
C39 C34 C35 C40 178.34(18) . . . . ?
C39 C21 C22 C23 66.8(2) . . . . ?
C39 C21 C22 C27 -113.17(18) . . . . ?
C39 C21 C28 C29 -131.04(16) . . . . ?
C39 C21 C28 C33 48.3(2) . . . . ?
C40 C35 C36 C37 -178.6(5) . . . . ?
C40 C35 C3' C4' -175.6(5) . . . . ?
C40 C8 C9 C10 -178.09(17) . . . . ?
C40 C8 C13 C12 178.60(15) . . . . ?
C40 C14 C15 C16 175.8(6) . . . . ?
C40 C14 C19 C18 -176.0(6) . . . . ?
C40 C14' C15' C16' 177.3(6) . . . . ?
C40 C14' C19' C18' -179.3(6) . . . . ?
C8 C40 C14 C15 -91.0(7) . . . . ?
C8 C40 C14 C19 83.6(9) . . . . ?
C8 C40 C14' C15' -85.9(8) . . . . ?
C8 C40 C14' C19' 91.3(8) . . . . ?
C8 C9 C10 C11 -0.7(3) . . . . ?
C9 C8 C13 C12 0.3(2) . . . . ?
C9 C10 C11 C12 0.6(3) . . . . ?
C10 C11 C12 C13 0.0(3) . . . . ?
C11 C12 C13 C8 -0.4(3) . . . . ?
C13 C8 C9 C10 0.3(3) . . . . ?
C14 C40 C8 C9 -175.1(3) . . . . ?
C14 C40 C8 C13 6.5(3) . . . . ?
C14 C15 C16 C17 0.5(10) . . . . ?
C14' C40 C8 C9 168.2(3) . . . . ?
C14' C40 C8 C13 -10.1(4) . . . . ?
C14' C15' C16' C17' 1.0(10) . . . . ?
C15 C14 C19 C18 -1.4(11) . . . . ?
C15 C16 C17 C18 -1.3(10) . . . . ?
C15' C14' C19' C18' -2.1(12) . . . . ?
C15' C16' C17' C18' -0.2(10) . . . . ?
C16 C17 C18 C19 0.7(9) . . . . ?
C16' C17' C18' C19' -1.8(11) . . . . ?
C17 C18 C19 C14 0.7(9) . . . . ?
C17' C18' C19' C14' 2.9(11) . . . . ?
C19 C14 C15 C16 0.7(12) . . . . ?
C19' C14' C15' C16' 0.1(12) . . . . ?
C20 C37 C38 C39 -171.5(6) . . . . ?
C20' C4' C5' C39 177.8(6) . . . . ?
C21 C22 C23 C24 -179.61(17) . . . . ?
C21 C22 C27 C26 179.54(16) . . . . ?
C21 C28 C29 C30 178.86(17) . . . . ?
C21 C28 C33 C32 -178.51(16) . . . . ?
C22 C21 C28 C29 102.24(18) . . . . ?
C22 C21 C28 C33 -78.4(2) . . . . ?
C22 C23 C24 C25 0.3(3) . . . . ?
C23 C22 C27 C26 -0.4(3) . . . . ?
C23 C24 C25 C26 -0.9(3) . . . . ?
C24 C25 C26 C27 0.8(3) . . . . ?
C25 C26 C27 C22 -0.2(3) . . . . ?
C27 C22 C23 C24 0.3(3) . . . . ?
C28 C21 C22 C23 -166.80(16) . . . . ?
C28 C21 C22 C27 13.3(2) . . . . ?
C28 C29 C30 C31 -0.1(3) . . . . ?
C29 C28 C33 C32 0.8(3) . . . . ?
C29 C30 C31 C32 0.3(3) . . . . ?
C30 C31 C32 C33 0.0(3) . . . . ?
C31 C32 C33 C28 -0.6(3) . . . . ?
C33 C28 C29 C30 -0.5(3) . . . . ?
C1 N1 C34 C35 89.5(2) . . . . ?
C1 N1 C34 C39 -90.5(2) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C1 C6 C7 O1 -175.84(17) . . . . ?
C1 C6 C7 N2 3.4(3) . . . . ?
C2 C1 C6 C5 1.1(3) . . . . ?
C2 C1 C6 C7 179.85(17) . . . . ?
C2 C3 C4 C5 1.9(4) . . . . ?
C3 C4 C5 C6 -1.4(5) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
C4 C5 C6 C7 -178.9(3) . . . . ?
C5 C6 C7 O1 2.9(3) . . . . ?
C5 C6 C7 N2 -177.8(2) . . . . ?
C6 C1 C2 C3 -0.7(3) . . . . ?
C7 O1 C41 C42 2.3(2) . . . . ?
C7 N2 C42 C41 0.97(19) . . . . ?
C7 N2 C42 C43 -123.32(17) . . . . ?
C41 O1 C7 N2 -1.9(2) . . . . ?
C41 O1 C7 C6 177.41(17) . . . . ?
C41 C42 C43 C44 -58.9(2) . . . . ?
C41 C42 C43 C45 65.8(2) . . . . ?
C42 N2 C7 O1 0.5(2) . . . . ?
C42 N2 C7 C6 -178.71(18) . . . . ?
