#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:17:19 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/77/7707779.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_7707779
loop_
_publ_author_name
'Drescher, Regina'
'Wüst, Leonie'
'Mihm, Cornelius'
'Krummenacher, Ivo'
'Hofmann, Alexander'
'Goettel, James'
'Braunschweig, Holger'
_publ_section_title
;
 Synthesis, structure and insertion reactivity of Lewis acidic
 9-aluminafluorenes.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10400
_journal_page_last               10404
_journal_paper_doi               10.1039/d1dt01897c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C29 H37 Al'
_chemical_formula_sum            'C29 H37 Al'
_chemical_formula_weight         412.56
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-06-08 deposited with the CCDC.	2021-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                105.12(2)
_cell_angle_beta                 93.95(2)
_cell_angle_gamma                111.893(12)
_cell_formula_units_Z            4
_cell_length_a                   11.460(3)
_cell_length_b                   13.928(4)
_cell_length_c                   17.400(4)
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.25
_cell_volume                     2444.6(12)
_computing_cell_refinement       'Saint+ ver. V8.37A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.37A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            58594
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.502
_diffrn_reflns_theta_min         2.105
_diffrn_source                   'rotating-anode (Nonius FR-591)'
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2016/2 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_description       Block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.428
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.279
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         10092
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0498P)²+1.9601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1257
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8117
_reflns_number_total             10092
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01897c2.cif
_cod_data_source_block           P-1full_a
_cod_depositor_comments
'Adding full bibliography for 7707770--7707780.cif.'
_cod_original_cell_volume        2444.4(11)
_cod_database_code               7707779
_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   0.960
_shelx_estimated_absorpt_t_max   0.974
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 0.35701(5) 0.21017(4) 0.71972(3) 0.01539(12) Uani 1 1 d . . . . .
Al2 Al 0.54277(5) 0.77374(4) 0.76691(3) 0.01588(13) Uani 1 1 d . . . . .
C42 C 0.74978(16) 0.88491(14) 0.82905(11) 0.0162(4) Uani 1 1 d . . . . .
H42 H 0.7737 0.9388 0.8805 0.019 Uiso 1 1 calc R U . . .
C6 C 0.61496(17) 0.31243(14) 0.78149(12) 0.0193(4) Uani 1 1 d . . . . .
C36 C 0.27883(17) 0.68139(14) 0.73387(11) 0.0177(4) Uani 1 1 d . . . . .
C43 C 0.72067(16) 0.90213(14) 0.75488(11) 0.0152(3) Uani 1 1 d . . . . .
C18 C 0.17790(17) 0.35484(14) 0.79812(11) 0.0162(4) Uani 1 1 d . . . . .
C45 C 0.70098(15) 0.72297(14) 0.72940(10) 0.0138(3) Uani 1 1 d . . . . .
C41 C 0.37889(17) 0.69748(14) 0.68854(11) 0.0176(4) Uani 1 1 d . . . . .
C44 C 0.69336(16) 0.80295(13) 0.69391(10) 0.0136(3) Uani 1 1 d . . . . .
H44 H 0.6729 0.7910 0.6374 0.016 Uiso 1 1 calc R U . . .
C16 C 0.16879(16) 0.19960(14) 0.65923(10) 0.0141(3) Uani 1 1 d . . . . .
C7 C 0.60353(17) 0.26190(14) 0.69256(12) 0.0189(4) Uani 1 1 d . . . . .
C14 C 0.18272(16) 0.07472(14) 0.72336(11) 0.0159(4) Uani 1 1 d . . . . .
C17 C 0.17889(15) 0.24666(14) 0.74624(10) 0.0139(3) Uani 1 1 d . . . . .
C46 C 0.73873(16) 0.77664(14) 0.81675(11) 0.0153(3) Uani 1 1 d . . . . .
C13 C 0.18662(16) 0.16820(14) 0.78246(11) 0.0152(3) Uani 1 1 d . . . . .
H13 H 0.1935 0.1773 0.8389 0.018 Uiso 1 1 calc R U . . .
C30 C 0.44839(18) 0.79063(15) 0.85637(11) 0.0204(4) Uani 1 1 d . . . . .
C15 C 0.16755(16) 0.09385(14) 0.64793(11) 0.0157(4) Uani 1 1 d . . . . .
H15 H 0.1579 0.0432 0.5968 0.019 Uiso 1 1 calc R U . . .
C1 C 0.50051(17) 0.29746(15) 0.81180(11) 0.0194(4) Uani 1 1 d . . . . .
C35 C 0.31652(18) 0.73148(15) 0.82404(12) 0.0194(4) Uani 1 1 d . . . . .
C55 C 0.68567(17) 0.61085(14) 0.67503(11) 0.0173(4) Uani 1 1 d . . . . .
C12 C 0.47840(17) 0.19597(14) 0.64712(11) 0.0183(4) Uani 1 1 d . . . . .
C37 C 0.15137(18) 0.62646(15) 0.69372(13) 0.0239(4) Uani 1 1 d . . . . .
H37 H 0.0846 0.6129 0.7242 0.029 Uiso 1 1 calc R U . . .
C19 C 0.30411(18) 0.45306(14) 0.80809(12) 0.0211(4) Uani 1 1 d . . . . .
H19A H 0.3200 0.4595 0.7546 0.032 Uiso 1 1 calc R U . . .
H19B H 0.3745 0.4429 0.8351 0.032 Uiso 1 1 calc R U . . .
H19C H 0.2983 0.5195 0.8408 0.032 Uiso 1 1 calc R U . . .
C26 C 0.14519(17) 0.23707(14) 0.58587(10) 0.0167(4) Uani 1 1 d . . . . .
C51 C 0.72371(18) 1.00675(14) 0.74141(12) 0.0201(4) Uani 1 1 d . . . . .
C47 C 0.77037(18) 0.73898(16) 0.88857(11) 0.0209(4) Uani 1 1 d . . . . .
C8 C 0.70933(19) 0.27538(17) 0.65440(13) 0.0263(4) Uani 1 1 d . . . . .
H8 H 0.7928 0.3225 0.6844 0.032 Uiso 1 1 calc R U . . .
C40 C 0.34538(18) 0.66354(15) 0.60447(12) 0.0226(4) Uani 1 1 d . . . . .
H40 H 0.4112 0.6761 0.5733 0.027 Uiso 1 1 calc R U . . .
C34 C 0.2272(2) 0.72644(17) 0.87533(13) 0.0274(4) Uani 1 1 d . . . . .
H34 H 0.1386 0.6852 0.8536 0.033 Uiso 1 1 calc R U . . .
C20 C 0.15824(19) 0.34898(15) 0.88365(11) 0.0225(4) Uani 1 1 d . . . . .
H20A H 0.2311 0.3417 0.9105 0.034 Uiso 1 1 calc R U . . .
H20B H 0.0794 0.2859 0.8797 0.034 Uiso 1 1 calc R U . . .
H20C H 0.1517 0.4156 0.9152 0.034 Uiso 1 1 calc R U . . .
C21 C 0.06531(18) 0.37602(15) 0.76439(12) 0.0214(4) Uani 1 1 d . . . . .
H21A H 0.0607 0.4392 0.8031 0.032 Uiso 1 1 calc R U . . .
H21B H -0.0147 0.3120 0.7559 0.032 Uiso 1 1 calc R U . . .
H21C H 0.0782 0.3904 0.7127 0.032 Uiso 1 1 calc R U . . .
C22 C 0.18814(18) -0.02665(15) 0.73847(12) 0.0211(4) Uani 1 1 d . . . . .
C28 C 0.1741(2) 0.17126(16) 0.50942(11) 0.0239(4) Uani 1 1 d . . . . .
H28A H 0.1565 0.1954 0.4635 0.036 Uiso 1 1 calc R U . . .
H28B H 0.1198 0.0937 0.4975 0.036 Uiso 1 1 calc R U . . .
H28C H 0.2643 0.1827 0.5185 0.036 Uiso 1 1 calc R U . . .
C5 C 0.73275(18) 0.36831(15) 0.83527(13) 0.0253(4) Uani 1 1 d . . . . .
H5 H 0.8101 0.3798 0.8150 0.030 Uiso 1 1 calc R U . . .
C29 C 0.00204(18) 0.21386(17) 0.56643(12) 0.0237(4) Uani 1 1 d . . . . .
H29A H -0.0223 0.2525 0.6138 0.036 Uiso 1 1 calc R U . . .
H29B H -0.0494 0.1355 0.5526 0.036 Uiso 1 1 calc R U . . .
H29C H -0.0132 0.2388 0.5205 0.036 Uiso 1 1 calc R U . . .
C56 C 0.6072(2) 0.58226(16) 0.59039(12) 0.0268(4) Uani 1 1 d . . . . .
H56A H 0.6022 0.5123 0.5561 0.040 Uiso 1 1 calc R U . . .
H56B H 0.6488 0.6391 0.5658 0.040 Uiso 1 1 calc R U . . .
H56C H 0.5207 0.5773 0.5956 0.040 Uiso 1 1 calc R U . . .
C27 C 0.22771(19) 0.35678(15) 0.59704(12) 0.0224(4) Uani 1 1 d . . . . .
H27A H 0.3183 0.3707 0.6098 0.034 Uiso 1 1 calc R U . . .
H27B H 0.2061 0.4030 0.6415 0.034 Uiso 1 1 calc R U . . .
H27C H 0.2116 0.3733 0.5470 0.034 Uiso 1 1 calc R U . . .
C31 C 0.4850(2) 0.84668(18) 0.93904(13) 0.0295(5) Uani 1 1 d . . . . .
H31 H 0.5733 0.8888 0.9614 0.035 Uiso 1 1 calc R U . . .
C2 C 0.50866(19) 0.33722(16) 0.89507(12) 0.0261(4) Uani 1 1 d . . . . .
H2 H 0.4321 0.3270 0.9161 0.031 Uiso 1 1 calc R U . . .
C11 C 0.46640(19) 0.13923(17) 0.56607(12) 0.0258(4) Uani 1 1 d . . . . .
H11 H 0.3836 0.0918 0.5352 0.031 Uiso 1 1 calc R U . . .
C38 C 0.12184(19) 0.59170(16) 0.60994(13) 0.0287(5) Uani 1 1 d . . . . .
H38 H 0.0349 0.5538 0.5832 0.034 Uiso 1 1 calc R U . . .
C39 C 0.21838(19) 0.61182(16) 0.56480(13) 0.0271(4) Uani 1 1 d . . . . .
H39 H 0.1980 0.5905 0.5074 0.033 Uiso 1 1 calc R U . . .
C58 C 0.6152(2) 0.51712(15) 0.70693(13) 0.0295(5) Uani 1 1 d . . . . .
H58A H 0.6664 0.5252 0.7575 0.044 Uiso 1 1 calc R U . . .
H58B H 0.6013 0.4480 0.6667 0.044 Uiso 1 1 calc R U . . .
H58C H 0.5324 0.5178 0.7171 0.044 Uiso 1 1 calc R U . . .
C10 C 0.5724(2) 0.1503(2) 0.52928(13) 0.0336(5) Uani 1 1 d . . . . .
H10 H 0.5620 0.1098 0.4742 0.040 Uiso 1 1 calc R U . . .
C9 C 0.6931(2) 0.2205(2) 0.57318(14) 0.0341(5) Uani 1 1 d . . . . .
H9 H 0.7654 0.2311 0.5474 0.041 Uiso 1 1 calc R U . . .
C49 C 0.8715(2) 0.69174(18) 0.87465(14) 0.0306(5) Uani 1 1 d . . . . .
H49A H 0.8969 0.6767 0.9236 0.046 Uiso 1 1 calc R U . . .
H49B H 0.9465 0.7443 0.8622 0.046 Uiso 1 1 calc R U . . .
H49C H 0.8355 0.6241 0.8292 0.046 Uiso 1 1 calc R U . . .
C4 C 0.7371(2) 0.40678(17) 0.91758(13) 0.0311(5) Uani 1 1 d . . . . .
H4 H 0.8175 0.4442 0.9534 0.037 Uiso 1 1 calc R U . . .
C33 C 0.2670(2) 0.7812(2) 0.95757(14) 0.0364(5) Uani 1 1 d . . . . .
H33 H 0.2058 0.7767 0.9921 0.044 Uiso 1 1 calc R U . . .
C48 C 0.8300(2) 0.83725(19) 0.96583(12) 0.0342(5) Uani 1 1 d . . . . .
H48A H 0.7671 0.8678 0.9802 0.051 Uiso 1 1 calc R U . . .
H48B H 0.9054 0.8927 0.9563 0.051 Uiso 1 1 calc R U . . .
H48C H 0.8553 0.8139 1.0103 0.051 Uiso 1 1 calc R U . . .
C57 C 0.81857(19) 0.61504(17) 0.66182(14) 0.0306(5) Uani 1 1 d . . . . .
H57A H 0.8728 0.6344 0.7143 0.046 Uiso 1 1 calc R U . . .
H57B H 0.8578 0.6698 0.6350 0.046 Uiso 1 1 calc R U . . .
H57C H 0.8098 0.5436 0.6278 0.046 Uiso 1 1 calc R U . . .
C3 C 0.6253(2) 0.39135(18) 0.94839(13) 0.0316(5) Uani 1 1 d . . . . .
H3 H 0.6285 0.4174 1.0050 0.038 Uiso 1 1 calc R U . . .
C32 C 0.3959(2) 0.8426(2) 0.98966(14) 0.0378(5) Uani 1 1 d . . . . .
H32 H 0.4231 0.8816 1.0458 0.045 Uiso 1 1 calc R U . . .
C23 C 0.2903(3) 0.00518(18) 0.81294(14) 0.0403(6) Uani 1 1 d . . . . .
H23A H 0.3744 0.0483 0.8033 0.060 Uiso 1 1 calc R U . . .
H23B H 0.2912 -0.0607 0.8227 0.060 Uiso 1 1 calc R U . . .
H23C H 0.2706 0.0484 0.8603 0.060 Uiso 1 1 calc R U . . .
C50 C 0.6508(2) 0.65658(18) 0.90616(13) 0.0307(5) Uani 1 1 d . . . . .
H50A H 0.6760 0.6318 0.9498 0.046 Uiso 1 1 calc R U . . .
H50B H 0.6079 0.5941 0.8572 0.046 Uiso 1 1 calc R U . . .
H50C H 0.5923 0.6912 0.9227 0.046 Uiso 1 1 calc R U . . .
C24 C 0.2215(3) -0.09260(18) 0.66566(14) 0.0422(6) Uani 1 1 d . . . . .
H24A H 0.1538 -0.1181 0.6183 0.063 Uiso 1 1 calc R U . . .
H24B H 0.2294 -0.1553 0.6773 0.063 Uiso 1 1 calc R U . . .
H24C H 0.3029 -0.0468 0.6544 0.063 Uiso 1 1 calc R U . . .
C53 C 0.8233(3) 1.0440(2) 0.6902(2) 0.0607(9) Uani 1 1 d . . . . .
H53A H 0.8031 0.9864 0.6386 0.091 Uiso 1 1 calc R U . . .
H53B H 0.9081 1.0600 0.7191 0.091 Uiso 1 1 calc R U . . .
H53C H 0.8230 1.1098 0.6797 0.091 Uiso 1 1 calc R U . . .
C25 C 0.0584(2) -0.0942(2) 0.7539(2) 0.0652(10) Uani 1 1 d . . . . .
H25A H 0.0371 -0.0502 0.8000 0.098 Uiso 1 1 calc R U . . .
H25B H 0.0614 -0.1583 0.7659 0.098 Uiso 1 1 calc R U . . .
H25C H -0.0070 -0.1176 0.7056 0.098 Uiso 1 1 calc R U . . .
C54B C 0.680(2) 1.0672(11) 0.8096(8) 0.0562(15) Uani 0.225(8) 1 d . . P A 2
H54A H 0.5926 1.0208 0.8129 0.084 Uiso 0.225(8) 1 calc R U P A 2
H54B H 0.6800 1.1334 0.7998 0.084 Uiso 0.225(8) 1 calc R U P A 2
H54C H 0.7374 1.0867 0.8607 0.084 Uiso 0.225(8) 1 calc R U P A 2
C52B C 0.6108(10) 0.9755(8) 0.6711(9) 0.054(2) Uani 0.435(11) 1 d . . P A 2
H52A H 0.6202 0.9271 0.6221 0.081 Uiso 0.435(11) 1 calc R U P A 2
H52B H 0.6120 1.0415 0.6605 0.081 Uiso 0.435(11) 1 calc R U P A 2
H52C H 0.5294 0.9382 0.6866 0.081 Uiso 0.435(11) 1 calc R U P A 2
C52A C 0.5908(7) 0.9947(6) 0.7115(7) 0.054(2) Uani 0.565(11) 1 d . . P A 1
H52D H 0.5499 0.9300 0.6639 0.081 Uiso 0.565(11) 1 calc R U P A 1
H52E H 0.5960 1.0593 0.6968 0.081 Uiso 0.565(11) 1 calc R U P A 1
H52F H 0.5402 0.9871 0.7544 0.081 Uiso 0.565(11) 1 calc R U P A 1
C54A C 0.7721(7) 1.1002(3) 0.8216(2) 0.0562(15) Uani 0.775(8) 1 d . . P A 1
H54D H 0.7162 1.0807 0.8602 0.084 Uiso 0.775(8) 1 calc R U P A 1
H54E H 0.7716 1.1663 0.8119 0.084 Uiso 0.775(8) 1 calc R U P A 1
H54F H 0.8596 1.1134 0.8439 0.084 Uiso 0.775(8) 1 calc R U P A 1
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 1.00 0.1810
0.00 1.00 -1.00 0.0920
0.00 1.00 1.00 0.1160
1.00 -1.00 2.00 0.1680
-1.00 1.00 -2.00 0.1550
-1.00 2.00 -2.00 0.1650
1.00 -2.00 2.00 0.2040
2.00 1.00 2.00 0.1350
-2.00 -1.00 -2.00 0.1160
0.00 -2.00 1.00 0.1720
1.00 0.00 1.00 0.1400
2.00 -1.00 2.00 0.1630
2.00 0.00 1.00 0.1470
-2.00 0.00 -1.00 0.1280
-2.00 -2.00 1.00 0.1420
1.00 1.00 -1.00 0.1520
2.00 -1.00 1.00 0.1760
-2.00 1.00 -1.00 0.1780
1.00 1.00 -2.00 0.1360
-1.00 -1.00 2.00 0.1390
1.00 0.00 -2.00 0.1270
-1.00 0.00 2.00 0.1490
1.00 -1.00 0.00 0.2240
-1.00 1.00 0.00 0.2080
0.00 -2.00 -1.00 0.1720
-1.00 0.00 -2.00 0.1160
0.00 -1.00 -2.00 0.1280
0.00 0.00 -1.00 0.1050
1.00 -2.00 1.00 0.2090
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 Al1 C12 90.19(8) . . ?
C1 Al1 C14 124.23(8) . . ?
C12 Al1 C14 124.51(8) . . ?
C1 Al1 C15 161.40(8) . . ?
C12 Al1 C15 104.81(8) . . ?
C14 Al1 C15 37.61(7) . . ?
C1 Al1 C13 102.16(8) . . ?
C12 Al1 C13 161.51(7) . . ?
C14 Al1 C13 37.00(6) . . ?
C15 Al1 C13 60.73(7) . . ?
C1 Al1 C16 143.46(8) . . ?
C12 Al1 C16 115.33(7) . . ?
C14 Al1 C16 63.28(7) . . ?
C15 Al1 C16 37.23(6) . . ?
C13 Al1 C16 61.21(6) . . ?
C1 Al1 C17 110.05(8) . . ?
C12 Al1 C17 149.83(7) . . ?
C14 Al1 C17 62.24(6) . . ?
C15 Al1 C17 61.26(7) . . ?
C13 Al1 C17 36.06(6) . . ?
C16 Al1 C17 37.05(6) . . ?
C30 Al2 C41 89.85(8) . . ?
C30 Al2 C44 161.85(8) . . ?
C41 Al2 C44 105.81(8) . . ?
C30 Al2 C43 125.11(8) . . ?
C41 Al2 C43 126.91(8) . . ?
C44 Al2 C43 37.36(6) . . ?
C30 Al2 C45 142.03(7) . . ?
C41 Al2 C45 115.00(7) . . ?
C44 Al2 C45 37.55(6) . . ?
C43 Al2 C45 62.93(6) . . ?
C30 Al2 C42 102.46(8) . . ?
C41 Al2 C42 163.39(7) . . ?
C44 Al2 C42 60.45(7) . . ?
C43 Al2 C42 36.49(6) . . ?
C45 Al2 C42 60.84(7) . . ?
C30 Al2 C46 109.00(8) . . ?
C41 Al2 C46 148.73(7) . . ?
C44 Al2 C46 61.52(6) . . ?
C43 Al2 C46 61.79(6) . . ?
C45 Al2 C46 37.05(6) . . ?
C42 Al2 C46 35.83(6) . . ?
C43 C42 C46 111.31(16) . . ?
C43 C42 Al2 69.23(10) . . ?
C46 C42 Al2 73.86(10) . . ?
C43 C42 H42 124.3 . . ?
C46 C42 H42 124.3 . . ?
Al2 C42 H42 124.1 . . ?
C5 C6 C1 119.50(18) . . ?
C5 C6 C7 122.95(17) . . ?
C1 C6 C7 117.47(16) . . ?
C37 C36 C41 119.85(18) . . ?
C37 C36 C35 122.91(17) . . ?
C41 C36 C35 117.12(16) . . ?
C42 C43 C44 105.91(15) . . ?
C42 C43 C51 127.88(16) . . ?
C44 C43 C51 126.15(16) . . ?
C42 C43 Al2 74.27(10) . . ?
C44 C43 Al2 70.21(10) . . ?
C51 C43 Al2 122.48(12) . . ?
C19 C18 C21 109.67(15) . . ?
C19 C18 C20 107.07(15) . . ?
C21 C18 C20 105.32(15) . . ?
C19 C18 C17 112.64(14) . . ?
C21 C18 C17 112.14(15) . . ?
C20 C18 C17 109.62(14) . . ?
C44 C45 C46 106.46(15) . . ?
C44 C45 C55 120.16(15) . . ?
C46 C45 C55 132.95(15) . . ?
C44 C45 Al2 68.79(9) . . ?
C46 C45 Al2 74.32(10) . . ?
C55 C45 Al2 126.88(11) . . ?
C40 C41 C36 117.93(17) . . ?
C40 C41 Al2 134.64(14) . . ?
C36 C41 Al2 107.36(13) . . ?
C43 C44 C45 110.36(15) . . ?
C43 C44 Al2 72.42(10) . . ?
C45 C44 Al2 73.66(10) . . ?
C43 C44 H44 124.8 . . ?
C45 C44 H44 124.8 . . ?
Al2 C44 H44 120.7 . . ?
C15 C16 C17 106.11(14) . . ?
C15 C16 C26 120.79(15) . . ?
C17 C16 C26 132.64(15) . . ?
C15 C16 Al1 68.79(10) . . ?
C17 C16 Al1 73.64(10) . . ?
C26 C16 Al1 127.67(12) . . ?
C8 C7 C12 120.01(18) . . ?
C8 C7 C6 123.05(18) . . ?
C12 C7 C6 116.93(16) . . ?
C13 C14 C15 105.60(15) . . ?
C13 C14 C22 126.61(16) . . ?
C15 C14 C22 127.75(16) . . ?
C13 C14 Al1 74.08(10) . . ?
C15 C14 Al1 71.40(10) . . ?
C22 C14 Al1 121.26(12) . . ?
C13 C17 C16 106.29(15) . . ?
C13 C17 C18 120.88(15) . . ?
C16 C17 C18 132.80(15) . . ?
C13 C17 Al1 69.49(10) . . ?
C16 C17 Al1 69.31(9) . . ?
C18 C17 Al1 127.30(11) . . ?
C42 C46 C45 105.93(15) . . ?
C42 C46 C47 121.11(16) . . ?
C45 C46 C47 132.91(16) . . ?
C42 C46 Al2 70.30(10) . . ?
C45 C46 Al2 68.63(9) . . ?
C47 C46 Al2 127.61(12) . . ?
C14 C13 C17 111.08(15) . . ?
C14 C13 Al1 68.92(10) . . ?
C17 C13 Al1 74.45(10) . . ?
C14 C13 H13 124.5 . . ?
C17 C13 H13 124.5 . . ?
Al1 C13 H13 123.7 . . ?
C31 C30 C35 118.16(18) . . ?
C31 C30 Al2 133.93(15) . . ?
C35 C30 Al2 107.91(14) . . ?
C14 C15 C16 110.83(15) . . ?
C14 C15 Al1 70.98(10) . . ?
C16 C15 Al1 73.98(10) . . ?
C14 C15 H15 124.6 . . ?
C16 C15 H15 124.6 . . ?
Al1 C15 H15 122.0 . . ?
C2 C1 C6 118.41(17) . . ?
C2 C1 Al1 133.88(15) . . ?
C6 C1 Al1 107.55(14) . . ?
C34 C35 C30 119.90(18) . . ?
C34 C35 C36 122.89(18) . . ?
C30 C35 C36 117.13(16) . . ?
C58 C55 C57 110.84(16) . . ?
C58 C55 C45 114.13(15) . . ?
C57 C55 C45 108.92(15) . . ?
C58 C55 C56 105.31(16) . . ?
C57 C55 C56 106.40(16) . . ?
C45 C55 C56 110.94(14) . . ?
C11 C12 C7 117.79(17) . . ?
C11 C12 Al1 134.79(15) . . ?
C7 C12 Al1 107.42(13) . . ?
C38 C37 C36 120.45(18) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C27 C26 C28 105.99(15) . . ?
C27 C26 C29 110.18(15) . . ?
C28 C26 C29 105.96(15) . . ?
C27 C26 C16 114.15(15) . . ?
C28 C26 C16 111.07(14) . . ?
C29 C26 C16 109.15(14) . . ?
C54B C51 C53 132.8(7) . . ?
C52A C51 C53 116.3(4) . . ?
C54B C51 C43 110.1(5) . . ?
C52A C51 C43 110.9(3) . . ?
C53 C51 C43 109.44(16) . . ?
C52A C51 C54A 105.3(5) . . ?
C53 C51 C54A 103.8(3) . . ?
C43 C51 C54A 110.67(19) . . ?
C54B C51 C52B 99.2(10) . . ?
C53 C51 C52B 92.3(5) . . ?
C43 C51 C52B 108.0(4) . . ?
C50 C47 C49 110.20(16) . . ?
C50 C47 C48 107.19(17) . . ?
C49 C47 C48 105.67(17) . . ?
C50 C47 C46 112.32(15) . . ?
C49 C47 C46 111.39(16) . . ?
C48 C47 C46 109.76(16) . . ?
C9 C8 C7 120.3(2) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C39 C40 C41 121.96(18) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 H40 119.0 . . ?
C33 C34 C35 120.4(2) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C25 C22 C24 110.3(2) . . ?
C25 C22 C14 108.47(16) . . ?
C24 C22 C14 110.31(16) . . ?
C25 C22 C23 108.9(2) . . ?
C24 C22 C23 108.44(18) . . ?
C14 C22 C23 110.37(16) . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C4 C5 C6 120.44(19) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C32 C31 C30 121.7(2) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C3 C2 C1 122.04(19) . . ?
C3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
C10 C11 C12 121.7(2) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C37 C38 C39 120.37(18) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C40 119.30(19) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C9 C10 C11 119.7(2) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C9 C8 120.31(19) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C5 C4 C3 120.71(19) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C32 C33 C34 120.2(2) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C4 C3 C2 118.9(2) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C33 C32 C31 119.5(2) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C51 C54B H54A 109.5 . . ?
C51 C54B H54B 109.5 . . ?
H54A C54B H54B 109.5 . . ?
C51 C54B H54C 109.5 . . ?
H54A C54B H54C 109.5 . . ?
H54B C54B H54C 109.5 . . ?
C51 C52B H52A 109.5 . . ?
C51 C52B H52B 109.5 . . ?
H52A C52B H52B 109.5 . . ?
C51 C52B H52C 109.5 . . ?
H52A C52B H52C 109.5 . . ?
H52B C52B H52C 109.5 . . ?
C51 C52A H52D 109.5 . . ?
C51 C52A H52E 109.5 . . ?
H52D C52A H52E 109.5 . . ?
C51 C52A H52F 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C51 C54A H54D 109.5 . . ?
C51 C54A H54E 109.5 . . ?
H54D C54A H54E 109.5 . . ?
C51 C54A H54F 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 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
Al1 C1 1.969(2) . ?
Al1 C12 1.9716(19) . ?
Al1 C14 2.1959(18) . ?
Al1 C15 2.2013(19) . ?
Al1 C13 2.2631(18) . ?
Al1 C16 2.2696(18) . ?
Al1 C17 2.3279(18) . ?
Al2 C30 1.970(2) . ?
Al2 C41 1.979(2) . ?
Al2 C44 2.1921(18) . ?
Al2 C43 2.2209(18) . ?
Al2 C45 2.2564(18) . ?
Al2 C42 2.286(2) . ?
Al2 C46 2.3328(18) . ?
C42 C43 1.413(2) . ?
C42 C46 1.422(2) . ?
C42 H42 0.9500 . ?
C6 C5 1.402(3) . ?
C6 C1 1.411(3) . ?
C6 C7 1.497(3) . ?
C36 C37 1.398(3) . ?
C36 C41 1.418(3) . ?
C36 C35 1.499(3) . ?
C43 C44 1.414(2) . ?
C43 C51 1.523(2) . ?
C18 C19 1.536(2) . ?
C18 C21 1.538(2) . ?
C18 C20 1.539(2) . ?
C18 C17 1.546(2) . ?
C45 C44 1.433(2) . ?
C45 C46 1.460(2) . ?
C45 C55 1.538(2) . ?
C41 C40 1.392(3) . ?
C44 H44 0.9500 . ?
C16 C15 1.429(2) . ?
C16 C17 1.462(2) . ?
C16 C26 1.543(2) . ?
C7 C8 1.397(3) . ?
C7 C12 1.417(3) . ?
C14 C13 1.416(3) . ?
C14 C15 1.418(2) . ?
C14 C22 1.524(2) . ?
C17 C13 1.422(2) . ?
C46 C47 1.546(2) . ?
C13 H13 0.9500 . ?
C30 C31 1.393(3) . ?
C30 C35 1.411(3) . ?
C15 H15 0.9500 . ?
C1 C2 1.392(3) . ?
C35 C34 1.398(3) . ?
C55 C58 1.523(3) . ?
C55 C57 1.538(3) . ?
C55 C56 1.543(3) . ?
C12 C11 1.394(3) . ?
C37 C38 1.384(3) . ?
C37 H37 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C26 C27 1.530(3) . ?
C26 C28 1.539(3) . ?
C26 C29 1.543(3) . ?
C51 C54B 1.500(14) . ?
C51 C52A 1.508(7) . ?
C51 C53 1.519(3) . ?
C51 C54A 1.536(4) . ?
C51 C52B 1.564(12) . ?
C47 C50 1.535(3) . ?
C47 C49 1.535(3) . ?
C47 C48 1.537(3) . ?
C8 C9 1.382(3) . ?
C8 H8 0.9500 . ?
C40 C39 1.391(3) . ?
C40 H40 0.9500 . ?
C34 C33 1.385(3) . ?
C34 H34 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C25 1.520(3) . ?
C22 C24 1.522(3) . ?
C22 C23 1.533(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C5 C4 1.382(3) . ?
C5 H5 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 C32 1.389(3) . ?
C31 H31 0.9500 . ?
C2 C3 1.389(3) . ?
C2 H2 0.9500 . ?
C11 C10 1.389(3) . ?
C11 H11 0.9500 . ?
C38 C39 1.387(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C10 C9 1.382(3) . ?
C10 H10 0.9500 . ?
C9 H9 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C4 C3 1.387(3) . ?
C4 H4 0.9500 . ?
C33 C32 1.385(3) . ?
C33 H33 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C3 H3 0.9500 . ?
C32 H32 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C54B H54A 0.9800 . ?
C54B H54B 0.9800 . ?
C54B H54C 0.9800 . ?
C52B H52A 0.9800 . ?
C52B H52B 0.9800 . ?
C52B H52C 0.9800 . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
