#------------------------------------------------------------------------------
#$Date: 2024-12-06 21:07:04 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296596 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/74/7717429.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_7717429
loop_
_publ_author_name
'Jenkins, David T.'
'Trodden, Elizabeth C.'
'Andresen, John M.'
'Mansell, Stephen M.'
'McIntosh, Ruaraidh D.'
_publ_section_title
;
 Switchable, chiral aluminium catalysts for ring opening polymerisations.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18089
_journal_page_last               18093
_journal_paper_doi               10.1039/d4dt02831g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C70 H108 Al2 N2 O10, 2(C7 H8), 2(C2 H3 N)'
_chemical_formula_sum            'C88 H130 Al2 N4 O10'
_chemical_formula_weight         1457.91
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-05-03 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                96.541(3)
_cell_angle_beta                 96.934(4)
_cell_angle_gamma                103.771(3)
_cell_formula_units_Z            1
_cell_length_a                   11.1245(7)
_cell_length_b                   13.9569(8)
_cell_length_c                   14.6201(9)
_cell_measurement_reflns_used    9533
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.25
_cell_measurement_theta_min      3.30
_cell_volume                     2164.5(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_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  0.0626
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45098
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.420
_diffrn_reflns_theta_min         4.166
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6318
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1129 before and 0.0862 after correction. The Ratio of minimum to maximum transmission is 0.8384. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_description       plate
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8467
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0729
_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)+(0.1325P)²+0.9184P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2067
_refine_ls_wR_factor_ref         0.2210
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6674
_reflns_number_total             8467
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02831g2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7717427--7717429.cif.'
_cod_database_code               7717429
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.929
_shelx_estimated_absorpt_t_min   0.853
_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, All O(H) groups
2. Restrained distances
 O5-H5
 0.87 with sigma of 0.01
 Al1-H5
 2.67572 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C31(H31A,H31B), C32(H32A,H32B), C34(H34A,H34B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5A), C19(H19), C21(H21), C37(H37), C38(H38), C39(H39), C40(H40),
 C41(H41)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C35(H35A,H35B,H35C), C44(H44A,H44B,H44C), C42(H42A,H42B,H42C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.42163(6) 0.42751(4) 0.54277(5) 0.03240(19) Uani 1 1 d D . . . .
O1 O 0.37221(16) 0.48798(11) 0.63678(11) 0.0377(4) Uani 1 1 d . . . . .
O2 O 0.31202(15) 0.34105(11) 0.45894(11) 0.0358(4) Uani 1 1 d . . . . .
O3 O 0.79411(18) 0.35103(14) 0.79884(13) 0.0499(5) Uani 1 1 d . . . . .
O4 O 0.70332(17) 0.23823(13) 0.88455(13) 0.0467(4) Uani 1 1 d . . . . .
O5 O 0.58112(15) 0.46576(11) 0.52604(11) 0.0335(3) Uani 1 1 d D . . . .
H5 H 0.6558(13) 0.452(2) 0.535(2) 0.050 Uiso 1 1 d DR . . . .
N1 N 0.44584(17) 0.31287(12) 0.61971(13) 0.0319(4) Uani 1 1 d . . . . .
N2 N 0.8157(2) 0.41354(17) 0.56596(17) 0.0496(5) Uani 1 1 d . . . . .
C1 C 0.3495(2) 0.46851(16) 0.72105(16) 0.0346(5) Uani 1 1 d . . . . .
C2 C 0.3261(2) 0.37033(16) 0.74077(16) 0.0348(5) Uani 1 1 d . . . . .
C3 C 0.2928(2) 0.34913(17) 0.82669(16) 0.0365(5) Uani 1 1 d . . . . .
H3 H 0.277054 0.282322 0.839210 0.044 Uiso 1 1 calc R . . . .
C4 C 0.2823(2) 0.42383(18) 0.89420(17) 0.0395(5) Uani 1 1 d . . . . .
C5 C 0.3115(2) 0.52139(17) 0.87425(17) 0.0390(5) Uani 1 1 d . . . . .
H5A H 0.307006 0.573216 0.920827 0.047 Uiso 1 1 calc R . . . .
C6 C 0.3468(2) 0.54765(16) 0.79037(17) 0.0368(5) Uani 1 1 d . . . . .
C7 C 0.3822(2) 0.65653(17) 0.77309(18) 0.0402(5) Uani 1 1 d . . . . .
C8 C 0.5169(3) 0.68422(18) 0.7519(2) 0.0458(6) Uani 1 1 d . . . . .
H8A H 0.574925 0.680122 0.806528 0.069 Uiso 1 1 calc GR . . . .
H8B H 0.537021 0.752367 0.736975 0.069 Uiso 1 1 calc GR . . . .
H8C H 0.524891 0.637842 0.698748 0.069 Uiso 1 1 calc GR . . . .
C9 C 0.2924(3) 0.67190(19) 0.6911(2) 0.0484(6) Uani 1 1 d . . . . .
H9A H 0.298953 0.629845 0.634438 0.073 Uiso 1 1 calc GR . . . .
H9B H 0.314440 0.742074 0.681993 0.073 Uiso 1 1 calc GR . . . .
H9C H 0.206294 0.653593 0.704476 0.073 Uiso 1 1 calc GR . . . .
C10 C 0.3744(3) 0.72875(19) 0.8577(2) 0.0556(7) Uani 1 1 d . . . . .
H10A H 0.287789 0.715386 0.870118 0.083 Uiso 1 1 calc GR . . . .
H10B H 0.401350 0.797452 0.845032 0.083 Uiso 1 1 calc GR . . . .
H10C H 0.428989 0.719709 0.912077 0.083 Uiso 1 1 calc GR . . . .
C11 C 0.2413(2) 0.40441(19) 0.98811(17) 0.0429(6) Uani 1 1 d . . . . .
C12 C 0.3456(3) 0.4624(2) 1.06799(19) 0.0537(7) Uani 1 1 d . . . . .
H12A H 0.421060 0.438550 1.063862 0.081 Uiso 1 1 calc GR . . . .
H12B H 0.317550 0.451920 1.127931 0.081 Uiso 1 1 calc GR . . . .
H12C H 0.364465 0.533722 1.062966 0.081 Uiso 1 1 calc GR . . . .
C13 C 0.2115(3) 0.2934(2) 0.9975(2) 0.0556(7) Uani 1 1 d . . . . .
H13A H 0.148675 0.255511 0.944992 0.083 Uiso 1 1 calc GR . . . .
H13B H 0.178797 0.283565 1.056001 0.083 Uiso 1 1 calc GR . . . .
H13C H 0.287991 0.270174 0.997621 0.083 Uiso 1 1 calc GR . . . .
C14 C 0.1231(3) 0.4409(2) 0.9974(2) 0.0510(6) Uani 1 1 d . . . . .
H14A H 0.142040 0.512960 0.996259 0.077 Uiso 1 1 calc GR . . . .
H14B H 0.094725 0.426475 1.056490 0.077 Uiso 1 1 calc GR . . . .
H14C H 0.057026 0.406542 0.945558 0.077 Uiso 1 1 calc GR . . . .
C15 C 0.3311(2) 0.28770(16) 0.66623(16) 0.0345(5) Uani 1 1 d . . . . .
H15A H 0.329853 0.226346 0.694474 0.041 Uiso 1 1 calc R . . . .
H15B H 0.255574 0.273772 0.618542 0.041 Uiso 1 1 calc R . . . .
C16 C 0.4520(2) 0.22559(16) 0.55169(16) 0.0360(5) Uani 1 1 d . . . . .
H16A H 0.471353 0.173342 0.587084 0.043 Uiso 1 1 calc R . . . .
H16B H 0.521926 0.247399 0.516640 0.043 Uiso 1 1 calc R . . . .
C17 C 0.2703(2) 0.24147(16) 0.43894(16) 0.0343(5) Uani 1 1 d . . . . .
C18 C 0.1600(2) 0.19849(16) 0.37308(16) 0.0356(5) Uani 1 1 d . . . . .
C19 C 0.1213(2) 0.09462(17) 0.35430(17) 0.0389(5) Uani 1 1 d . . . . .
H19 H 0.047834 0.065026 0.310390 0.047 Uiso 1 1 calc R . . . .
C20 C 0.1842(2) 0.03141(16) 0.39628(17) 0.0396(5) Uani 1 1 d . . . . .
C21 C 0.2903(2) 0.07658(16) 0.46156(17) 0.0381(5) Uani 1 1 d . . . . .
H21 H 0.334344 0.035923 0.492429 0.046 Uiso 1 1 calc R . . . .
C22 C 0.3336(2) 0.18011(16) 0.48269(16) 0.0350(5) Uani 1 1 d . . . . .
C23 C 0.0841(2) 0.26425(17) 0.32871(17) 0.0390(5) Uani 1 1 d . . . . .
C24 C 0.1654(3) 0.3398(2) 0.27756(19) 0.0466(6) Uani 1 1 d . . . . .
H24A H 0.235121 0.383484 0.322130 0.070 Uiso 1 1 calc GR . . . .
H24B H 0.114289 0.380055 0.249072 0.070 Uiso 1 1 calc GR . . . .
H24C H 0.198399 0.303877 0.228975 0.070 Uiso 1 1 calc GR . . . .
C25 C -0.0274(3) 0.2025(2) 0.2566(2) 0.0501(6) Uani 1 1 d . . . . .
H25A H 0.003111 0.164600 0.207867 0.075 Uiso 1 1 calc GR . . . .
H25B H -0.072000 0.247259 0.228555 0.075 Uiso 1 1 calc GR . . . .
H25C H -0.084489 0.156303 0.287278 0.075 Uiso 1 1 calc GR . . . .
C26 C 0.0326(2) 0.31981(18) 0.40635(19) 0.0435(6) Uani 1 1 d . . . . .
H26A H -0.019924 0.271194 0.437776 0.065 Uiso 1 1 calc GR . . . .
H26B H -0.017463 0.361361 0.378913 0.065 Uiso 1 1 calc GR . . . .
H26C H 0.102592 0.362142 0.451607 0.065 Uiso 1 1 calc GR . . . .
C27 C 0.1327(2) -0.08223(17) 0.37131(19) 0.0438(6) Uani 1 1 d . . . . .
C28 C 0.1130(3) -0.1124(2) 0.2653(2) 0.0602(8) Uani 1 1 d . . . . .
H28A H 0.057939 -0.075872 0.235547 0.090 Uiso 1 1 calc GR . . . .
H28B H 0.074546 -0.184280 0.249669 0.090 Uiso 1 1 calc GR . . . .
H28C H 0.194012 -0.096500 0.242912 0.090 Uiso 1 1 calc GR . . . .
C29 C 0.0065(3) -0.11339(19) 0.4058(2) 0.0558(7) Uani 1 1 d . . . . .
H29A H 0.018189 -0.095565 0.473651 0.084 Uiso 1 1 calc GR . . . .
H29B H -0.027786 -0.185645 0.388979 0.084 Uiso 1 1 calc GR . . . .
H29C H -0.051825 -0.078911 0.376786 0.084 Uiso 1 1 calc GR . . . .
C30 C 0.2225(3) -0.13798(19) 0.4134(3) 0.0629(9) Uani 1 1 d . . . . .
H30A H 0.305694 -0.112320 0.396788 0.094 Uiso 1 1 calc GR . . . .
H30B H 0.191920 -0.209258 0.389142 0.094 Uiso 1 1 calc GR . . . .
H30C H 0.227643 -0.128301 0.481329 0.094 Uiso 1 1 calc GR . . . .
C31 C 0.5633(2) 0.34311(16) 0.68968(16) 0.0349(5) Uani 1 1 d . . . . .
H31A H 0.569631 0.410350 0.723096 0.042 Uiso 1 1 calc R . . . .
H31B H 0.635941 0.348146 0.655863 0.042 Uiso 1 1 calc R . . . .
C32 C 0.5724(2) 0.27259(17) 0.76174(17) 0.0402(5) Uani 1 1 d . . . . .
H32A H 0.512824 0.279288 0.805697 0.048 Uiso 1 1 calc R . . . .
H32B H 0.547948 0.202922 0.729535 0.048 Uiso 1 1 calc R . . . .
C33 C 0.7019(2) 0.29379(17) 0.81546(17) 0.0396(5) Uani 1 1 d . . . . .
C34 C 0.8233(3) 0.2499(2) 0.94202(19) 0.0494(6) Uani 1 1 d . . . . .
H34A H 0.840638 0.308963 0.990626 0.059 Uiso 1 1 calc R . . . .
H34B H 0.891084 0.259491 0.903278 0.059 Uiso 1 1 calc R . . . .
C35 C 0.8178(3) 0.1573(2) 0.9865(2) 0.0581(7) Uani 1 1 d . . . . .
H35A H 0.802993 0.099536 0.937871 0.087 Uiso 1 1 calc GR . . . .
H35B H 0.749435 0.147748 1.023692 0.087 Uiso 1 1 calc GR . . . .
H35C H 0.897341 0.164344 1.026810 0.087 Uiso 1 1 calc GR . . . .
C43 C 0.9099(3) 0.41860(18) 0.6096(2) 0.0480(6) Uani 1 1 d . . . . .
C44 C 1.0294(3) 0.4250(2) 0.6653(3) 0.0658(9) Uani 1 1 d . . . . .
H44A H 1.097093 0.463842 0.637196 0.099 Uiso 1 1 calc GR . . . .
H44B H 1.040646 0.357732 0.667663 0.099 Uiso 1 1 calc GR . . . .
H44C H 1.031281 0.457744 0.728590 0.099 Uiso 1 1 calc GR . . . .
C36 C 0.4134(4) 0.0398(2) 0.8403(3) 0.0722(10) Uani 1 1 d . . . . .
C37 C 0.3134(4) 0.0280(2) 0.7703(3) 0.0707(9) Uani 1 1 d . . . . .
H37 H 0.240858 0.048053 0.783757 0.085 Uiso 1 1 calc R . . . .
C38 C 0.3187(4) -0.0119(3) 0.6830(3) 0.0708(9) Uani 1 1 d . . . . .
H38 H 0.249254 -0.019806 0.635509 0.085 Uiso 1 1 calc R . . . .
C39 C 0.4246(3) -0.0419(2) 0.6608(3) 0.0646(8) Uani 1 1 d . . . . .
H39 H 0.427396 -0.068539 0.598584 0.078 Uiso 1 1 calc R . . . .
C40 C 0.5230(3) -0.0328(2) 0.7285(2) 0.0632(8) Uani 1 1 d . . . . .
H40 H 0.594309 -0.054552 0.714424 0.076 Uiso 1 1 calc R . . . .
C41 C 0.5184(4) 0.0090(2) 0.8194(3) 0.0690(9) Uani 1 1 d . . . . .
H41 H 0.587386 0.016425 0.867091 0.083 Uiso 1 1 calc R . . . .
C42 C 0.4081(5) 0.0880(3) 0.9332(3) 0.0942(13) Uani 1 1 d . . . . .
H42A H 0.450797 0.057637 0.980201 0.141 Uiso 1 1 calc GR . . . .
H42B H 0.320455 0.079519 0.942062 0.141 Uiso 1 1 calc GR . . . .
H42C H 0.449513 0.159300 0.939793 0.141 Uiso 1 1 calc GR . . . .
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'
Al Al 0.2130 0.2455 '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'
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
O1 Al1 O2 119.90(9) . . ?
O1 Al1 O5 119.24(8) . . ?
O1 Al1 O5 91.84(7) . 2_666 ?
O1 Al1 N1 90.68(8) . . ?
O2 Al1 O5 93.24(7) . 2_666 ?
O2 Al1 O5 120.43(8) . . ?
O2 Al1 N1 90.42(7) . . ?
O5 Al1 O5 78.40(8) . 2_666 ?
O5 Al1 N1 95.43(7) . . ?
O5 Al1 N1 173.80(8) 2_666 . ?
C1 O1 Al1 135.81(14) . . ?
C17 O2 Al1 137.21(15) . . ?
C33 O4 C34 116.9(2) . . ?
Al1 O5 Al1 101.60(8) . 2_666 ?
Al1 O5 H5 145.1(18) . . ?
Al1 O5 H5 113.2(18) 2_666 . ?
C15 N1 Al1 105.36(13) . . ?
C16 N1 Al1 107.48(14) . . ?
C16 N1 C15 110.82(16) . . ?
C31 N1 Al1 112.71(13) . . ?
C31 N1 C15 111.41(17) . . ?
C31 N1 C16 108.97(17) . . ?
O1 C1 C2 120.3(2) . . ?
O1 C1 C6 119.5(2) . . ?
C2 C1 C6 120.2(2) . . ?
C1 C2 C15 119.1(2) . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 C15 120.7(2) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(2) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 117.4(2) . . ?
C3 C4 C11 123.5(2) . . ?
C5 C4 C11 119.2(2) . . ?
C4 C5 H5A 117.9 . . ?
C6 C5 C4 124.2(2) . . ?
C6 C5 H5A 117.9 . . ?
C1 C6 C7 121.1(2) . . ?
C5 C6 C1 116.8(2) . . ?
C5 C6 C7 122.2(2) . . ?
C8 C7 C6 109.95(19) . . ?
C9 C7 C6 110.3(2) . . ?
C9 C7 C8 109.6(2) . . ?
C10 C7 C6 111.9(2) . . ?
C10 C7 C8 107.9(2) . . ?
C10 C7 C9 107.1(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 C12 109.8(2) . . ?
C4 C11 C13 112.1(2) . . ?
C4 C11 C14 109.1(2) . . ?
C13 C11 C12 108.9(2) . . ?
C13 C11 C14 108.2(2) . . ?
C14 C11 C12 108.6(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C2 112.76(18) . . ?
N1 C15 H15A 109.0 . . ?
N1 C15 H15B 109.0 . . ?
C2 C15 H15A 109.0 . . ?
C2 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
N1 C16 H16A 108.6 . . ?
N1 C16 H16B 108.6 . . ?
N1 C16 C22 114.80(18) . . ?
H16A C16 H16B 107.5 . . ?
C22 C16 H16A 108.6 . . ?
C22 C16 H16B 108.6 . . ?
O2 C17 C18 119.6(2) . . ?
O2 C17 C22 120.5(2) . . ?
C22 C17 C18 119.9(2) . . ?
C17 C18 C23 120.89(19) . . ?
C19 C18 C17 117.2(2) . . ?
C19 C18 C23 121.8(2) . . ?
C18 C19 H19 118.0 . . ?
C18 C19 C20 123.9(2) . . ?
C20 C19 H19 118.0 . . ?
C19 C20 C27 119.7(2) . . ?
C21 C20 C19 116.9(2) . . ?
C21 C20 C27 123.3(2) . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.6(2) . . ?
C22 C21 H21 119.2 . . ?
C17 C22 C16 120.04(19) . . ?
C17 C22 C21 120.4(2) . . ?
C21 C22 C16 119.5(2) . . ?
C18 C23 C24 111.2(2) . . ?
C18 C23 C25 111.94(19) . . ?
C18 C23 C26 108.5(2) . . ?
C24 C23 C26 110.1(2) . . ?
C25 C23 C24 106.9(2) . . ?
C25 C23 C26 108.2(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C20 110.0(2) . . ?
C29 C27 C20 109.0(2) . . ?
C29 C27 C28 108.8(2) . . ?
C30 C27 C20 112.0(2) . . ?
C30 C27 C28 107.2(2) . . ?
C30 C27 C29 109.9(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 H31A 108.5 . . ?
N1 C31 H31B 108.5 . . ?
N1 C31 C32 115.16(18) . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 H31A 108.5 . . ?
C32 C31 H31B 108.5 . . ?
C31 C32 H32A 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 C31 112.3(2) . . ?
C33 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
O3 C33 O4 123.6(2) . . ?
O3 C33 C32 125.7(2) . . ?
O4 C33 C32 110.7(2) . . ?
O4 C34 H34A 110.1 . . ?
O4 C34 H34B 110.1 . . ?
O4 C34 C35 108.2(2) . . ?
H34A C34 H34B 108.4 . . ?
C35 C34 H34A 110.1 . . ?
C35 C34 H34B 110.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N2 C43 C44 179.9(4) . . ?
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 . . ?
C37 C36 C41 119.1(4) . . ?
C37 C36 C42 119.1(4) . . ?
C41 C36 C42 121.8(4) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(4) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.4 . . ?
C37 C38 C39 121.2(4) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.8(4) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 120.4 . . ?
C39 C40 C41 119.2(3) . . ?
C41 C40 H40 120.4 . . ?
C36 C41 C40 120.5(4) . . ?
C36 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C36 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
C36 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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 O1 1.7443(17) . ?
Al1 O2 1.7455(16) . ?
Al1 O5 1.7823(17) . ?
Al1 O5 1.8941(16) 2_666 ?
Al1 N1 2.1071(19) . ?
O1 C1 1.332(3) . ?
O2 C17 1.342(3) . ?
O3 C33 1.210(3) . ?
O4 C33 1.343(3) . ?
O4 C34 1.452(3) . ?
O5 H5 0.891(9) . ?
N1 C15 1.505(3) . ?
N1 C16 1.502(3) . ?
N1 C31 1.499(3) . ?
N2 C43 1.142(4) . ?
C1 C2 1.402(3) . ?
C1 C6 1.420(3) . ?
C2 C3 1.396(3) . ?
C2 C15 1.510(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(3) . ?
C4 C5 1.395(3) . ?
C4 C11 1.531(4) . ?
C5 H5A 0.9500 . ?
C5 C6 1.394(4) . ?
C6 C7 1.534(3) . ?
C7 C8 1.535(4) . ?
C7 C9 1.534(4) . ?
C7 C10 1.529(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.541(4) . ?
C11 C13 1.531(4) . ?
C11 C14 1.534(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C22 1.513(3) . ?
C17 C18 1.423(3) . ?
C17 C22 1.393(3) . ?
C18 C19 1.395(3) . ?
C18 C23 1.532(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.399(4) . ?
C20 C21 1.393(3) . ?
C20 C27 1.537(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(3) . ?
C23 C24 1.542(4) . ?
C23 C25 1.537(3) . ?
C23 C26 1.544(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.534(4) . ?
C27 C29 1.532(4) . ?
C27 C30 1.520(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.532(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.499(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.502(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C43 C44 1.450(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C36 C37 1.383(6) . ?
C36 C41 1.391(6) . ?
C36 C42 1.460(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.346(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.402(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.355(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.402(5) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
Al1 O1 C1 C2 -20.3(3) . . . . ?
Al1 O1 C1 C6 160.84(18) . . . . ?
Al1 O2 C17 C18 167.75(17) . . . . ?
Al1 O2 C17 C22 -11.7(4) . . . . ?
Al1 N1 C15 C2 -68.59(19) . . . . ?
Al1 N1 C16 C22 -63.6(2) . . . . ?
Al1 N1 C31 C32 167.29(16) . . . . ?
O1 Al1 O2 C17 -100.4(2) . . . . ?
O1 Al1 O5 Al1 -85.56(9) . . . 2_666 ?
O1 C1 C2 C3 -175.0(2) . . . . ?
O1 C1 C2 C15 1.9(3) . . . . ?
O1 C1 C6 C5 174.4(2) . . . . ?
O1 C1 C6 C7 -6.1(3) . . . . ?
O2 Al1 O1 C1 86.7(2) . . . . ?
O2 Al1 O5 Al1 86.92(9) . . . 2_666 ?
O2 C17 C18 C19 179.5(2) . . . . ?
O2 C17 C18 C23 -3.4(3) . . . . ?
O2 C17 C22 C16 -1.4(3) . . . . ?
O2 C17 C22 C21 -179.8(2) . . . . ?
O5 Al1 O1 C1 -100.8(2) . . . . ?
O5 Al1 O1 C1 -178.5(2) 2_666 . . . ?
O5 Al1 O2 C17 165.6(2) 2_666 . . . ?
O5 Al1 O2 C17 87.2(2) . . . . ?
O5 Al1 O5 Al1 0.0 2_666 . . 2_666 ?
N1 Al1 O1 C1 -4.2(2) . . . . ?
N1 Al1 O2 C17 -9.4(2) . . . . ?
N1 Al1 O5 Al1 -179.39(8) . . . 2_666 ?
N1 C16 C22 C17 44.0(3) . . . . ?
N1 C16 C22 C21 -137.6(2) . . . . ?
N1 C31 C32 C33 167.20(19) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C1 C2 C15 N1 47.4(3) . . . . ?
C1 C6 C7 C8 -59.2(3) . . . . ?
C1 C6 C7 C9 61.7(3) . . . . ?
C1 C6 C7 C10 -179.1(2) . . . . ?
C2 C1 C6 C5 -4.4(3) . . . . ?
C2 C1 C6 C7 175.1(2) . . . . ?
C2 C3 C4 C5 -2.6(4) . . . . ?
C2 C3 C4 C11 177.6(2) . . . . ?
C3 C2 C15 N1 -135.7(2) . . . . ?
C3 C4 C5 C6 1.9(4) . . . . ?
C3 C4 C11 C12 120.2(3) . . . . ?
C3 C4 C11 C13 -1.0(4) . . . . ?
C3 C4 C11 C14 -120.9(3) . . . . ?
C4 C5 C6 C1 1.6(4) . . . . ?
C4 C5 C6 C7 -177.9(2) . . . . ?
C5 C4 C11 C12 -59.5(3) . . . . ?
C5 C4 C11 C13 179.3(2) . . . . ?
C5 C4 C11 C14 59.4(3) . . . . ?
C5 C6 C7 C8 120.3(2) . . . . ?
C5 C6 C7 C9 -118.8(3) . . . . ?
C5 C6 C7 C10 0.4(3) . . . . ?
C6 C1 C2 C3 3.8(3) . . . . ?
C6 C1 C2 C15 -179.3(2) . . . . ?
C11 C4 C5 C6 -178.4(2) . . . . ?
C15 N1 C16 C22 51.0(2) . . . . ?
C15 N1 C31 C32 49.1(2) . . . . ?
C15 C2 C3 C4 -177.0(2) . . . . ?
C16 N1 C15 C2 175.46(18) . . . . ?
C16 N1 C31 C32 -73.5(2) . . . . ?
C17 C18 C19 C20 0.1(4) . . . . ?
C17 C18 C23 C24 57.9(3) . . . . ?
C17 C18 C23 C25 177.4(2) . . . . ?
C17 C18 C23 C26 -63.3(3) . . . . ?
C18 C17 C22 C16 179.1(2) . . . . ?
C18 C17 C22 C21 0.7(3) . . . . ?
C18 C19 C20 C21 1.1(4) . . . . ?
C18 C19 C20 C27 179.4(2) . . . . ?
C19 C18 C23 C24 -125.2(2) . . . . ?
C19 C18 C23 C25 -5.7(3) . . . . ?
C19 C18 C23 C26 113.6(2) . . . . ?
C19 C20 C21 C22 -1.3(4) . . . . ?
C19 C20 C27 C28 53.1(3) . . . . ?
C19 C20 C27 C29 -66.0(3) . . . . ?
C19 C20 C27 C30 172.2(3) . . . . ?
C20 C21 C22 C16 -177.9(2) . . . . ?
C20 C21 C22 C17 0.5(4) . . . . ?
C21 C20 C27 C28 -128.7(3) . . . . ?
C21 C20 C27 C29 112.2(3) . . . . ?
C21 C20 C27 C30 -9.6(4) . . . . ?
C22 C17 C18 C19 -1.0(3) . . . . ?
C22 C17 C18 C23 176.1(2) . . . . ?
C23 C18 C19 C20 -177.0(2) . . . . ?
C27 C20 C21 C22 -179.6(2) . . . . ?
C31 N1 C15 C2 53.9(2) . . . . ?
C31 N1 C16 C22 173.96(18) . . . . ?
C31 C32 C33 O3 -8.3(3) . . . . ?
C31 C32 C33 O4 173.23(19) . . . . ?
C33 O4 C34 C35 -157.4(2) . . . . ?
C34 O4 C33 O3 0.7(3) . . . . ?
C34 O4 C33 C32 179.2(2) . . . . ?
C36 C37 C38 C39 -0.2(5) . . . . ?
C37 C36 C41 C40 0.4(5) . . . . ?
C37 C38 C39 C40 1.4(5) . . . . ?
C38 C39 C40 C41 -1.6(5) . . . . ?
C39 C40 C41 C36 0.8(5) . . . . ?
C41 C36 C37 C38 -0.6(5) . . . . ?
C42 C36 C37 C38 176.8(3) . . . . ?
C42 C36 C41 C40 -177.0(3) . . . . ?
