#------------------------------------------------------------------------------
#$Date: 2024-12-06 21:07:04 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296596 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/74/7717427.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_7717427
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         'C32 H48 Al N O5, 0.5(O H2)'
_chemical_formula_sum            'C32 H49 Al N O5.5'
_chemical_formula_weight         562.70
_space_group_crystal_system      orthorhombic
_space_group_IT_number           32
_space_group_name_Hall           'P 2 -2ab'
_space_group_name_H-M_alt        'P b a 2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-07-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-07-24 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.5149(4)
_cell_length_b                   34.1550(5)
_cell_length_c                   8.83250(10)
_cell_measurement_reflns_used    9258
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      66.69
_cell_measurement_theta_min      3.93
_cell_volume                     6792.16(17)
_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 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            60639
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.187
_diffrn_reflns_theta_min         2.350
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1394 before and 0.0748 after correction.
The Ratio of minimum to maximum transmission is 0.6622.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details
;
 Flack x determined using 4020 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         13113
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.234
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.1009
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2738
_refine_ls_wR_factor_ref         0.2961
_reflns_Friedel_coverage         0.837
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.958
_reflns_number_gt                10698
_reflns_number_total             13113
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02831g2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7717427--7717429.cif.'
_cod_original_formula_sum        'C32 H49 Al N O5.50'
_cod_database_code               7717427
_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   0.937
_shelx_estimated_absorpt_t_min   0.724
_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,H) groups
2. Restrained distances
 C15-C16 \\sim C15-C17 \\sim C16-C17 \\sim C16A-C17A \\sim C16A-C15A \\sim
C17A-C15A
 with sigma of 0.04
 C14-C15 \\sim C14-C16 \\sim C14-C17 \\sim C14-C16A \\sim C14-C17A \\sim
C14-C15A \\sim C14-C8
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C17A) = Uanis(C16)
Uanis(C15A) = Uanis(C17)
Uanis(C16A) = Uanis(C8)
4. Others
 Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16A)=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
 Fixed Sof: O7(0.5) O6(0.5)
5.a Rotating group:
 O4(H4A,H4B), O4'(H4'A,H4'B)
5.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C18(H18A,H18B), C2'(H2'A,H2'B), C3'(H3'A,H3'B),
 C18'(H18C,H18D)
5.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C22(H22), C24(H24), C7'(H7'), C9'(H9'), C22'(H22'), C24'(H24')
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C15A(H15D,H15E,H15F), C16A(H16D,H16E,H16F), C17A(H17D,
 H17E,H17F), C11'(H11D,H11E,H11F), C12'(H12D,H12E,H12F), C13'(H13D,H13E,H13F),
 C15'(H15G,H15H,H15I), C16'(H16G,H16H,H16I), C17'(H17G,H17H,H17I), C26'(H26D,
 H26E,H26F), C27'(H27D,H27E,H27F), C28'(H28D,H28E,H28F), C30'(H30D,H30E,H30F),
 C31'(H31D,H31E,H31F), C32'(H32D,H32E,H32F)
;
_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'
'-x+1/2, 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
Al1 Al 0.62427(7) 0.62108(5) 0.2447(2) 0.0328(4) Uani 1 1 d . . . . .
O1 O 0.5681(2) 0.60836(17) 0.1044(7) 0.0520(13) Uani 1 1 d . . . . .
N1 N 0.6698(2) 0.64070(13) 0.0515(5) 0.0266(9) Uani 1 1 d . . . . .
C1 C 0.5724(3) 0.6210(2) -0.0328(10) 0.0482(17) Uani 1 1 d . . . . .
O2 O 0.6258(2) 0.66814(13) 0.3229(5) 0.0389(10) Uani 1 1 d . . . . .
C2 C 0.6243(3) 0.6485(2) -0.0624(8) 0.0441(15) Uani 1 1 d . . . . .
H2A H 0.640488 0.643995 -0.165088 0.053 Uiso 1 1 calc R . . . .
H2B H 0.610940 0.676070 -0.055458 0.053 Uiso 1 1 calc R . . . .
O3 O 0.6797(2) 0.58619(15) 0.2876(5) 0.0428(10) Uani 1 1 d . . . . .
C3 C 0.7079(2) 0.67585(18) 0.0841(7) 0.0336(12) Uani 1 1 d . . . . .
H3A H 0.738215 0.668779 0.160511 0.040 Uiso 1 1 calc R . . . .
H3B H 0.728839 0.683754 -0.009590 0.040 Uiso 1 1 calc R . . . .
O4 O 0.5746(2) 0.59888(17) 0.3908(7) 0.0538(13) Uani 1 1 d . . . . .
H4A H 0.532902 0.601703 0.378087 0.081 Uiso 1 1 d GR . . . .
H4B H 0.580600 0.575384 0.462214 0.081 Uiso 1 1 d GR . . . .
C4 C 0.6721(3) 0.70951(18) 0.1412(7) 0.0334(12) Uani 1 1 d . . . . .
O5 O 0.5376(3) 0.6132(2) -0.1355(8) 0.0635(16) Uani 1 1 d . . . . .
C5 C 0.6338(3) 0.7042(2) 0.2658(7) 0.0375(13) Uani 1 1 d . . . . .
C6 C 0.6031(3) 0.73744(19) 0.3261(7) 0.0380(13) Uani 1 1 d . . . . .
C7 C 0.6122(3) 0.77337(18) 0.2561(7) 0.0364(12) Uani 1 1 d . . . . .
H7 H 0.592944 0.795647 0.297922 0.044 Uiso 1 1 calc R . . . .
C8 C 0.6478(3) 0.77884(18) 0.1279(8) 0.0395(13) Uani 1 1 d D . . . .
C9 C 0.6791(3) 0.74653(19) 0.0755(8) 0.0388(13) Uani 1 1 d . . . . .
H9 H 0.705876 0.749629 -0.006717 0.047 Uiso 1 1 calc R . . . .
C10 C 0.5654(3) 0.7337(2) 0.4713(7) 0.0404(15) Uani 1 1 d . . . . .
C11 C 0.6043(3) 0.7164(3) 0.5986(8) 0.0502(17) Uani 1 1 d . . . . .
H11A H 0.612152 0.688742 0.577637 0.075 Uiso 1 1 calc GR . . . .
H11B H 0.583456 0.718868 0.695563 0.075 Uiso 1 1 calc GR . . . .
H11C H 0.641959 0.730749 0.603487 0.075 Uiso 1 1 calc GR . . . .
C12 C 0.5112(3) 0.7078(3) 0.4444(9) 0.056(2) Uani 1 1 d . . . . .
H12A H 0.486530 0.719236 0.364427 0.084 Uiso 1 1 calc GR . . . .
H12B H 0.487981 0.705886 0.538064 0.084 Uiso 1 1 calc GR . . . .
H12C H 0.524165 0.681578 0.413620 0.084 Uiso 1 1 calc GR . . . .
C13 C 0.5432(4) 0.7739(3) 0.5264(9) 0.057(2) Uani 1 1 d . . . . .
H13A H 0.577170 0.790116 0.556150 0.085 Uiso 1 1 calc GR . . . .
H13B H 0.516789 0.770364 0.613637 0.085 Uiso 1 1 calc GR . . . .
H13C H 0.521371 0.786948 0.444583 0.085 Uiso 1 1 calc GR . . . .
C14 C 0.6551(3) 0.81836(18) 0.0491(8) 0.0467(16) Uani 1 1 d D . . . .
C15 C 0.7245(4) 0.8279(3) 0.0327(13) 0.047(2) Uani 0.735(10) 1 d D . P A 1
H15A H 0.729602 0.851741 -0.027496 0.071 Uiso 0.735(10) 1 calc GR . P A 1
H15B H 0.744405 0.805981 -0.017874 0.071 Uiso 0.735(10) 1 calc GR . P A 1
H15C H 0.741786 0.831728 0.133360 0.071 Uiso 0.735(10) 1 calc GR . P A 1
C16 C 0.6265(6) 0.8527(3) 0.1214(18) 0.069(4) Uani 0.735(10) 1 d D . P A 1
H16A H 0.640685 0.855222 0.225767 0.103 Uiso 0.735(10) 1 calc GR . P A 1
H16B H 0.583277 0.849032 0.121649 0.103 Uiso 0.735(10) 1 calc GR . P A 1
H16C H 0.636434 0.876403 0.064514 0.103 Uiso 0.735(10) 1 calc GR . P A 1
C17 C 0.6358(6) 0.8153(4) -0.1219(13) 0.064(3) Uani 0.735(10) 1 d D . P A 1
H17A H 0.634625 0.841596 -0.166546 0.095 Uiso 0.735(10) 1 calc GR . P A 1
H17B H 0.596245 0.803426 -0.128196 0.095 Uiso 0.735(10) 1 calc GR . P A 1
H17C H 0.664360 0.799127 -0.177228 0.095 Uiso 0.735(10) 1 calc GR . P A 1
C18 C 0.7092(3) 0.60779(18) -0.0040(7) 0.0350(12) Uani 1 1 d . . . . .
H18A H 0.684111 0.584710 -0.026654 0.042 Uiso 1 1 calc R . . . .
H18B H 0.728448 0.616017 -0.099631 0.042 Uiso 1 1 calc R . . . .
C19 C 0.7555(3) 0.59623(17) 0.1046(7) 0.0336(12) Uani 1 1 d . . . . .
C20 C 0.7379(3) 0.58482(18) 0.2508(7) 0.0359(12) Uani 1 1 d . . . . .
C21 C 0.7802(3) 0.56999(15) 0.3509(6) 0.0292(11) Uani 1 1 d . . . . .
C22 C 0.8396(3) 0.57078(16) 0.3037(6) 0.0318(12) Uani 1 1 d . . . . .
H22 H 0.868773 0.560091 0.369590 0.038 Uiso 1 1 calc R . . . .
C23 C 0.8587(3) 0.58633(17) 0.1655(6) 0.0281(11) Uani 1 1 d . . . . .
C24 C 0.8156(3) 0.59814(19) 0.0661(7) 0.0360(13) Uani 1 1 d . . . . .
H24 H 0.826796 0.607782 -0.030714 0.043 Uiso 1 1 calc R . . . .
C25 C 0.7617(3) 0.55031(18) 0.5003(7) 0.0419(16) Uani 1 1 d . . . . .
C26 C 0.7319(4) 0.57923(18) 0.6073(7) 0.0426(15) Uani 1 1 d . . . . .
H26A H 0.698016 0.591448 0.556175 0.064 Uiso 1 1 calc GR . . . .
H26B H 0.760495 0.599484 0.636787 0.064 Uiso 1 1 calc GR . . . .
H26C H 0.718040 0.565379 0.697811 0.064 Uiso 1 1 calc GR . . . .
C27 C 0.7202(6) 0.5164(2) 0.4695(9) 0.071(3) Uani 1 1 d . . . . .
H27A H 0.703760 0.506805 0.565338 0.107 Uiso 1 1 calc GR . . . .
H27B H 0.742247 0.495211 0.419757 0.107 Uiso 1 1 calc GR . . . .
H27C H 0.687848 0.525074 0.403498 0.107 Uiso 1 1 calc GR . . . .
C28 C 0.8163(5) 0.5349(3) 0.5880(11) 0.085(4) Uani 1 1 d . . . . .
H28A H 0.838419 0.557063 0.630293 0.128 Uiso 1 1 calc GR . . . .
H28B H 0.841968 0.520151 0.519055 0.128 Uiso 1 1 calc GR . . . .
H28C H 0.803007 0.517777 0.670321 0.128 Uiso 1 1 calc GR . . . .
C29 C 0.9252(3) 0.5877(2) 0.1274(8) 0.0417(14) Uani 1 1 d . . . . .
C30 C 0.9370(3) 0.6080(3) -0.0245(10) 0.0535(19) Uani 1 1 d . . . . .
H30A H 0.914409 0.594886 -0.104560 0.080 Uiso 1 1 calc GR . . . .
H30B H 0.979515 0.606691 -0.047974 0.080 Uiso 1 1 calc GR . . . .
H30C H 0.924692 0.635489 -0.018017 0.080 Uiso 1 1 calc GR . . . .
C31 C 0.9583(3) 0.6118(3) 0.2503(11) 0.0567(19) Uani 1 1 d . . . . .
H31A H 0.944283 0.638996 0.248026 0.085 Uiso 1 1 calc GR . . . .
H31B H 1.001125 0.611253 0.230015 0.085 Uiso 1 1 calc GR . . . .
H31C H 0.950506 0.600532 0.350270 0.085 Uiso 1 1 calc GR . . . .
C32 C 0.9514(3) 0.5469(2) 0.1242(9) 0.0484(16) Uani 1 1 d . . . . .
H32A H 0.945456 0.534298 0.222823 0.073 Uiso 1 1 calc GR . . . .
H32B H 0.994018 0.548479 0.102416 0.073 Uiso 1 1 calc GR . . . .
H32C H 0.931731 0.531387 0.045402 0.073 Uiso 1 1 calc GR . . . .
C15A C 0.6606(16) 0.8478(8) 0.185(3) 0.064(3) Uani 0.265(10) 1 d D . P A 2
H15D H 0.696535 0.841860 0.243270 0.095 Uiso 0.265(10) 1 calc GR . P A 2
H15E H 0.625707 0.845306 0.250615 0.095 Uiso 0.265(10) 1 calc GR . P A 2
H15F H 0.662983 0.874613 0.145943 0.095 Uiso 0.265(10) 1 calc GR . P A 2
C16A C 0.5892(8) 0.8284(7) -0.006(3) 0.0395(13) Uani 0.265(10) 1 d D . P A 2
H16D H 0.590978 0.846392 -0.092433 0.059 Uiso 0.265(10) 1 calc GR . P A 2
H16E H 0.567200 0.840765 0.076923 0.059 Uiso 0.265(10) 1 calc GR . P A 2
H16F H 0.568994 0.804247 -0.036509 0.059 Uiso 0.265(10) 1 calc GR . P A 2
C17A C 0.6952(13) 0.8240(9) -0.077(3) 0.069(4) Uani 0.265(10) 1 d D . P A 2
H17D H 0.679695 0.844619 -0.143090 0.103 Uiso 0.265(10) 1 calc GR . P A 2
H17E H 0.698863 0.799563 -0.133812 0.103 Uiso 0.265(10) 1 calc GR . P A 2
H17F H 0.734374 0.831804 -0.038466 0.103 Uiso 0.265(10) 1 calc GR . P A 2
Al1' Al 0.37255(7) 0.61297(5) -0.2570(2) 0.0327(4) Uani 1 1 d . . . . .
O1' O 0.4304(2) 0.6048(2) -0.3998(8) 0.0612(15) Uani 1 1 d . . . . .
N1' N 0.3254(2) 0.63074(14) -0.4520(5) 0.0288(10) Uani 1 1 d . . . . .
C1' C 0.4242(3) 0.6171(3) -0.5366(11) 0.057(2) Uani 1 1 d . . . . .
O2' O 0.3212(2) 0.57601(15) -0.2188(6) 0.0480(12) Uani 1 1 d . . . . .
C2' C 0.3689(3) 0.6423(3) -0.5658(9) 0.0523(18) Uani 1 1 d . . . . .
H2'A H 0.378578 0.670427 -0.555980 0.063 Uiso 1 1 calc R . . . .
H2'B H 0.353236 0.637452 -0.668857 0.063 Uiso 1 1 calc R . . . .
O3' O 0.3648(2) 0.66003(14) -0.1780(6) 0.0436(11) Uani 1 1 d . . . . .
C3' C 0.2887(3) 0.59719(19) -0.5096(8) 0.0410(14) Uani 1 1 d . . . . .
H3'A H 0.268473 0.605309 -0.604027 0.049 Uiso 1 1 calc R . . . .
H3'B H 0.315349 0.575044 -0.534571 0.049 Uiso 1 1 calc R . . . .
O4' O 0.4241(2) 0.59263(16) -0.1121(7) 0.0515(13) Uani 1 1 d . . . . .
H4'A H 0.459986 0.602110 -0.125700 0.077 Uiso 1 1 d GR . . . .
H4'B H 0.420718 0.583221 -0.010937 0.077 Uiso 1 1 d GR . . . .
C4' C 0.2436(3) 0.58377(16) -0.3992(7) 0.0342(12) Uani 1 1 d . . . . .
O5' O 0.4603(3) 0.6114(3) -0.6407(9) 0.077(2) Uani 1 1 d . . . . .
C5' C 0.2626(3) 0.57239(18) -0.2549(8) 0.0393(13) Uani 1 1 d . . . . .
C6' C 0.2213(3) 0.55669(15) -0.1524(6) 0.0282(11) Uani 1 1 d . . . . .
C7' C 0.1619(2) 0.55546(15) -0.1985(6) 0.0278(10) Uani 1 1 d . . . . .
H7' H 0.133739 0.544268 -0.131151 0.033 Uiso 1 1 calc R . . . .
C8' C 0.1416(3) 0.56950(19) -0.3359(6) 0.0322(12) Uani 1 1 d . . . . .
C9' C 0.1840(3) 0.5826(2) -0.4384(7) 0.0375(13) Uani 1 1 d . . . . .
H9' H 0.171981 0.590924 -0.536363 0.045 Uiso 1 1 calc R . . . .
C10' C 0.2411(3) 0.53759(17) -0.0040(6) 0.0345(13) Uani 1 1 d . . . . .
C11' C 0.2661(5) 0.5672(2) 0.1070(9) 0.066(3) Uani 1 1 d . . . . .
H11D H 0.279926 0.553632 0.198203 0.099 Uiso 1 1 calc GR . . . .
H11E H 0.235147 0.586072 0.134456 0.099 Uiso 1 1 calc GR . . . .
H11F H 0.299506 0.581059 0.060041 0.099 Uiso 1 1 calc GR . . . .
C12' C 0.2871(4) 0.5058(2) -0.0343(8) 0.0480(17) Uani 1 1 d . . . . .
H12D H 0.318638 0.516329 -0.098932 0.072 Uiso 1 1 calc GR . . . .
H12E H 0.268030 0.483620 -0.085212 0.072 Uiso 1 1 calc GR . . . .
H12F H 0.304180 0.497003 0.061957 0.072 Uiso 1 1 calc GR . . . .
C13' C 0.1884(5) 0.5177(4) 0.0785(11) 0.074(3) Uani 1 1 d . . . . .
H13D H 0.169381 0.498810 0.010292 0.111 Uiso 1 1 calc GR . . . .
H13E H 0.159376 0.537587 0.108749 0.111 Uiso 1 1 calc GR . . . .
H13F H 0.203021 0.504004 0.168634 0.111 Uiso 1 1 calc GR . . . .
C14' C 0.0759(3) 0.56850(18) -0.3834(8) 0.0377(13) Uani 1 1 d . . . . .
C15' C 0.0522(4) 0.6100(2) -0.3923(10) 0.0511(17) Uani 1 1 d . . . . .
H15G H 0.010283 0.609397 -0.421688 0.077 Uiso 1 1 calc GR . . . .
H15H H 0.074938 0.624771 -0.467847 0.077 Uiso 1 1 calc GR . . . .
H15I H 0.056215 0.622643 -0.293253 0.077 Uiso 1 1 calc GR . . . .
C16' C 0.0387(4) 0.5463(4) -0.2678(19) 0.107(5) Uani 1 1 d . . . . .
H16G H 0.042540 0.558784 -0.168461 0.160 Uiso 1 1 calc GR . . . .
H16H H 0.052596 0.519128 -0.261494 0.160 Uiso 1 1 calc GR . . . .
H16I H -0.003079 0.546580 -0.299145 0.160 Uiso 1 1 calc GR . . . .
C17' C 0.0689(4) 0.5480(3) -0.5352(13) 0.080(4) Uani 1 1 d . . . . .
H17G H 0.026640 0.544411 -0.557209 0.121 Uiso 1 1 calc GR . . . .
H17H H 0.088551 0.522396 -0.531242 0.121 Uiso 1 1 calc GR . . . .
H17I H 0.087156 0.563958 -0.614817 0.121 Uiso 1 1 calc GR . . . .
C18' C 0.2835(3) 0.6646(2) -0.4194(8) 0.0414(14) Uani 1 1 d . . . . .
H18C H 0.261770 0.671590 -0.512967 0.050 Uiso 1 1 calc R . . . .
H18D H 0.254031 0.656444 -0.342453 0.050 Uiso 1 1 calc R . . . .
C19' C 0.3164(3) 0.6993(2) -0.3635(8) 0.0387(13) Uani 1 1 d . . . . .
C20' C 0.3548(3) 0.69558(19) -0.2371(8) 0.0392(13) Uani 1 1 d . . . . .
C21' C 0.3835(3) 0.72929(18) -0.1768(7) 0.0369(13) Uani 1 1 d . . . . .
C22' C 0.3732(2) 0.76475(16) -0.2494(7) 0.0312(11) Uani 1 1 d . . . . .
H22' H 0.390793 0.787644 -0.207830 0.037 Uiso 1 1 calc R . . . .
C23' C 0.3385(3) 0.76875(18) -0.3800(8) 0.0398(13) Uani 1 1 d . . . . .
C24' C 0.3080(3) 0.7356(2) -0.4312(7) 0.0392(13) Uani 1 1 d . . . . .
H24' H 0.281055 0.737889 -0.513561 0.047 Uiso 1 1 calc R . . . .
C25' C 0.4196(3) 0.72758(19) -0.0277(6) 0.0345(12) Uani 1 1 d . . . . .
C26' C 0.3808(3) 0.7097(2) 0.0979(8) 0.0454(15) Uani 1 1 d . . . . .
H26D H 0.370065 0.682813 0.070391 0.068 Uiso 1 1 calc GR . . . .
H26E H 0.344671 0.725359 0.110027 0.068 Uiso 1 1 calc GR . . . .
H26F H 0.403020 0.709500 0.193364 0.068 Uiso 1 1 calc GR . . . .
C27' C 0.4757(4) 0.7023(3) -0.0488(9) 0.0518(17) Uani 1 1 d . . . . .
H27D H 0.495533 0.698816 0.049097 0.078 Uiso 1 1 calc GR . . . .
H27E H 0.502883 0.715295 -0.119476 0.078 Uiso 1 1 calc GR . . . .
H27F H 0.464491 0.676632 -0.089499 0.078 Uiso 1 1 calc GR . . . .
C28' C 0.4384(3) 0.7681(2) 0.0270(7) 0.0417(14) Uani 1 1 d . . . . .
H28D H 0.402938 0.783736 0.049553 0.063 Uiso 1 1 calc GR . . . .
H28E H 0.461659 0.781124 -0.052041 0.063 Uiso 1 1 calc GR . . . .
H28F H 0.462525 0.765514 0.118781 0.063 Uiso 1 1 calc GR . . . .
C29' C 0.3292(3) 0.80766(17) -0.4619(7) 0.0334(12) Uani 1 1 d . . . . .
C30' C 0.3507(3) 0.8041(2) -0.6271(7) 0.0439(15) Uani 1 1 d . . . . .
H30D H 0.393638 0.799235 -0.628391 0.066 Uiso 1 1 calc GR . . . .
H30E H 0.342063 0.828403 -0.681519 0.066 Uiso 1 1 calc GR . . . .
H30F H 0.330152 0.782229 -0.676496 0.066 Uiso 1 1 calc GR . . . .
C31' C 0.2629(3) 0.8175(2) -0.4703(9) 0.0464(15) Uani 1 1 d . . . . .
H31D H 0.241757 0.796291 -0.521747 0.070 Uiso 1 1 calc GR . . . .
H31E H 0.257498 0.841964 -0.526795 0.070 Uiso 1 1 calc GR . . . .
H31F H 0.247122 0.820660 -0.367601 0.070 Uiso 1 1 calc GR . . . .
C32' C 0.3628(3) 0.84176(19) -0.3896(9) 0.0446(15) Uani 1 1 d . . . . .
H32D H 0.350231 0.844730 -0.284030 0.067 Uiso 1 1 calc GR . . . .
H32E H 0.354215 0.865909 -0.445332 0.067 Uiso 1 1 calc GR . . . .
H32F H 0.405602 0.836493 -0.393079 0.067 Uiso 1 1 calc GR . . . .
O7 O 0.5888(7) 0.5657(5) 0.6514(19) 0.082(4) Uani 0.5 1 d . . P . .
O6 O 0.4156(8) 0.5604(7) 0.149(2) 0.105(7) Uani 0.5 1 d . . P . .
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 N1 82.1(2) . . ?
O1 Al1 O4 87.6(3) . . ?
O2 Al1 O1 120.1(3) . . ?
O2 Al1 N1 91.0(2) . . ?
O2 Al1 O3 121.4(3) . . ?
O2 Al1 O4 96.4(3) . . ?
O3 Al1 O1 118.4(3) . . ?
O3 Al1 N1 92.6(2) . . ?
O3 Al1 O4 90.1(2) . . ?
O4 Al1 N1 169.3(3) . . ?
C1 O1 Al1 120.5(4) . . ?
C2 N1 Al1 106.0(4) . . ?
C2 N1 C3 112.7(5) . . ?
C2 N1 C18 108.9(5) . . ?
C3 N1 Al1 112.2(3) . . ?
C3 N1 C18 108.7(4) . . ?
C18 N1 Al1 108.2(3) . . ?
O1 C1 C2 115.1(6) . . ?
O5 C1 O1 125.1(7) . . ?
O5 C1 C2 119.7(8) . . ?
C5 O2 Al1 134.1(4) . . ?
N1 C2 C1 107.9(6) . . ?
N1 C2 H2A 110.1 . . ?
N1 C2 H2B 110.1 . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
C20 O3 Al1 131.1(4) . . ?
N1 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 N1 111.9(5) . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
Al1 O4 H4A 117.9 . . ?
Al1 O4 H4B 131.3 . . ?
H4A O4 H4B 106.4 . . ?
C5 C4 C3 119.6(6) . . ?
C9 C4 C3 119.7(6) . . ?
C9 C4 C5 120.6(6) . . ?
O2 C5 C4 119.7(6) . . ?
O2 C5 C6 121.5(6) . . ?
C4 C5 C6 118.9(6) . . ?
C5 C6 C10 120.5(6) . . ?
C7 C6 C5 117.7(6) . . ?
C7 C6 C10 121.6(6) . . ?
C6 C7 H7 117.9 . . ?
C6 C7 C8 124.2(5) . . ?
C8 C7 H7 117.9 . . ?
C7 C8 C14 123.3(6) . . ?
C9 C8 C7 117.0(6) . . ?
C9 C8 C14 119.6(6) . . ?
C4 C9 H9 119.2 . . ?
C8 C9 C4 121.5(6) . . ?
C8 C9 H9 119.2 . . ?
C11 C10 C6 109.0(5) . . ?
C11 C10 C13 107.1(6) . . ?
C12 C10 C6 111.1(5) . . ?
C12 C10 C11 110.3(7) . . ?
C12 C10 C13 107.8(6) . . ?
C13 C10 C6 111.5(6) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C14 C15 109.1(6) . . ?
C8 C14 C17 110.4(7) . . ?
C8 C14 C15A 103.0(13) . . ?
C8 C14 C16A 103.1(10) . . ?
C16 C14 C8 117.0(8) . . ?
C16 C14 C15 107.7(7) . . ?
C16 C14 C17 110.1(9) . . ?
C17 C14 C15 101.3(8) . . ?
C15A C14 C16A 99.7(14) . . ?
C17A C14 C8 122.5(13) . . ?
C17A C14 C15A 116.9(17) . . ?
C17A C14 C16A 108.5(16) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 H18A 108.8 . . ?
N1 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 N1 113.8(5) . . ?
C19 C18 H18A 108.8 . . ?
C19 C18 H18B 108.8 . . ?
C20 C19 C18 118.3(6) . . ?
C24 C19 C18 121.0(5) . . ?
C24 C19 C20 120.6(6) . . ?
O3 C20 C19 119.0(6) . . ?
O3 C20 C21 121.5(5) . . ?
C21 C20 C19 119.4(5) . . ?
C20 C21 C22 117.1(5) . . ?
C20 C21 C25 121.2(6) . . ?
C22 C21 C25 121.5(5) . . ?
C21 C22 H22 118.0 . . ?
C23 C22 C21 124.0(5) . . ?
C23 C22 H22 118.0 . . ?
C22 C23 C29 120.1(5) . . ?
C24 C23 C22 117.1(5) . . ?
C24 C23 C29 122.8(5) . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 121.1(5) . . ?
C23 C24 H24 119.5 . . ?
C21 C25 C28 111.3(6) . . ?
C26 C25 C21 111.6(5) . . ?
C26 C25 C28 105.1(7) . . ?
C27 C25 C21 110.3(6) . . ?
C27 C25 C26 109.7(6) . . ?
C27 C25 C28 108.7(8) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C29 C31 109.3(6) . . ?
C30 C29 C23 112.0(5) . . ?
C30 C29 C31 106.7(7) . . ?
C32 C29 C23 110.9(6) . . ?
C32 C29 C30 109.5(6) . . ?
C32 C29 C31 108.3(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C14 C15A H15D 109.5 . . ?
C14 C15A H15E 109.5 . . ?
C14 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14 C16A H16D 109.5 . . ?
C14 C16A H16E 109.5 . . ?
C14 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C14 C17A H17D 109.5 . . ?
C14 C17A H17E 109.5 . . ?
C14 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
O1' Al1' N1' 80.7(3) . . ?
O1' Al1' O4' 88.5(3) . . ?
O2' Al1' O1' 119.6(3) . . ?
O2' Al1' N1' 91.9(2) . . ?
O2' Al1' O3' 121.2(3) . . ?
O2' Al1' O4' 90.6(2) . . ?
O3' Al1' O1' 118.7(3) . . ?
O3' Al1' N1' 90.6(2) . . ?
O3' Al1' O4' 97.5(3) . . ?
O4' Al1' N1' 168.7(3) . . ?
C1' O1' Al1' 121.3(5) . . ?
C2' N1' Al1' 107.6(4) . . ?
C2' N1' C3' 110.0(5) . . ?
C2' N1' C18' 110.0(5) . . ?
C3' N1' Al1' 109.5(4) . . ?
C3' N1' C18' 107.7(5) . . ?
C18' N1' Al1' 112.1(4) . . ?
O1' C1' C2' 115.4(7) . . ?
O5' C1' O1' 124.9(9) . . ?
O5' C1' C2' 119.7(8) . . ?
C5' O2' Al1' 131.5(4) . . ?
N1' C2' C1' 106.1(6) . . ?
N1' C2' H2'A 110.5 . . ?
N1' C2' H2'B 110.5 . . ?
C1' C2' H2'A 110.5 . . ?
C1' C2' H2'B 110.5 . . ?
H2'A C2' H2'B 108.7 . . ?
C20' O3' Al1' 133.6(5) . . ?
N1' C3' H3'A 109.0 . . ?
N1' C3' H3'B 109.0 . . ?
H3'A C3' H3'B 107.8 . . ?
C4' C3' N1' 113.0(5) . . ?
C4' C3' H3'A 109.0 . . ?
C4' C3' H3'B 109.0 . . ?
Al1' O4' H4'A 110.0 . . ?
Al1' O4' H4'B 136.0 . . ?
H4'A O4' H4'B 109.0 . . ?
C5' C4' C3' 118.5(6) . . ?
C9' C4' C3' 120.5(6) . . ?
C9' C4' C5' 121.0(6) . . ?
O2' C5' C4' 118.9(6) . . ?
O2' C5' C6' 121.6(6) . . ?
C4' C5' C6' 119.5(5) . . ?
C5' C6' C10' 121.6(5) . . ?
C7' C6' C5' 117.2(5) . . ?
C7' C6' C10' 120.9(5) . . ?
C6' C7' H7' 117.9 . . ?
C8' C7' C6' 124.1(5) . . ?
C8' C7' H7' 117.9 . . ?
C7' C8' C9' 117.2(5) . . ?
C7' C8' C14' 123.3(5) . . ?
C9' C8' C14' 119.3(5) . . ?
C4' C9' H9' 119.6 . . ?
C8' C9' C4' 120.7(6) . . ?
C8' C9' H9' 119.6 . . ?
C6' C10' C13' 111.6(6) . . ?
C11' C10' C6' 112.2(5) . . ?
C11' C10' C12' 109.6(6) . . ?
C11' C10' C13' 105.9(7) . . ?
C12' C10' C6' 110.5(5) . . ?
C12' C10' C13' 106.9(6) . . ?
C10' C11' H11D 109.5 . . ?
C10' C11' H11E 109.5 . . ?
C10' C11' H11F 109.5 . . ?
H11D C11' H11E 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C10' C12' H12D 109.5 . . ?
C10' C12' H12E 109.5 . . ?
C10' C12' H12F 109.5 . . ?
H12D C12' H12E 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C10' C13' H13D 109.5 . . ?
C10' C13' H13E 109.5 . . ?
C10' C13' H13F 109.5 . . ?
H13D C13' H13E 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C15' C14' C8' 109.4(5) . . ?
C15' C14' C16' 107.9(8) . . ?
C15' C14' C17' 110.4(6) . . ?
C16' C14' C8' 111.0(6) . . ?
C17' C14' C8' 110.5(6) . . ?
C17' C14' C16' 107.7(9) . . ?
C14' C15' H15G 109.5 . . ?
C14' C15' H15H 109.5 . . ?
C14' C15' H15I 109.5 . . ?
H15G C15' H15H 109.5 . . ?
H15G C15' H15I 109.5 . . ?
H15H C15' H15I 109.5 . . ?
C14' C16' H16G 109.5 . . ?
C14' C16' H16H 109.5 . . ?
C14' C16' H16I 109.5 . . ?
H16G C16' H16H 109.5 . . ?
H16G C16' H16I 109.5 . . ?
H16H C16' H16I 109.5 . . ?
C14' C17' H17G 109.5 . . ?
C14' C17' H17H 109.5 . . ?
C14' C17' H17I 109.5 . . ?
H17G C17' H17H 109.5 . . ?
H17G C17' H17I 109.5 . . ?
H17H C17' H17I 109.5 . . ?
N1' C18' H18C 109.4 . . ?
N1' C18' H18D 109.4 . . ?
H18C C18' H18D 108.0 . . ?
C19' C18' N1' 111.2(5) . . ?
C19' C18' H18C 109.4 . . ?
C19' C18' H18D 109.4 . . ?
C20' C19' C18' 119.6(6) . . ?
C24' C19' C18' 120.1(6) . . ?
C24' C19' C20' 120.2(6) . . ?
O3' C20' C19' 119.4(6) . . ?
O3' C20' C21' 120.7(6) . . ?
C19' C20' C21' 119.9(6) . . ?
C20' C21' C25' 121.7(5) . . ?
C22' C21' C20' 117.2(6) . . ?
C22' C21' C25' 120.8(5) . . ?
C21' C22' H22' 118.0 . . ?
C21' C22' C23' 123.9(5) . . ?
C23' C22' H22' 118.0 . . ?
C22' C23' C24' 117.4(6) . . ?
C22' C23' C29' 123.5(5) . . ?
C24' C23' C29' 118.9(6) . . ?
C19' C24' C23' 121.0(6) . . ?
C19' C24' H24' 119.5 . . ?
C23' C24' H24' 119.5 . . ?
C26' C25' C21' 109.3(5) . . ?
C26' C25' C27' 109.3(6) . . ?
C27' C25' C21' 110.4(5) . . ?
C28' C25' C21' 112.4(5) . . ?
C28' C25' C26' 106.8(5) . . ?
C28' C25' C27' 108.7(6) . . ?
C25' C26' H26D 109.5 . . ?
C25' C26' H26E 109.5 . . ?
C25' C26' H26F 109.5 . . ?
H26D C26' H26E 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C25' C27' H27D 109.5 . . ?
C25' C27' H27E 109.5 . . ?
C25' C27' H27F 109.5 . . ?
H27D C27' H27E 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C25' C28' H28D 109.5 . . ?
C25' C28' H28E 109.5 . . ?
C25' C28' H28F 109.5 . . ?
H28D C28' H28E 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C23' C29' C30' 109.6(5) . . ?
C23' C29' C31' 110.4(5) . . ?
C23' C29' C32' 113.4(5) . . ?
C31' C29' C30' 106.1(6) . . ?
C32' C29' C30' 107.5(5) . . ?
C32' C29' C31' 109.6(6) . . ?
C29' C30' H30D 109.5 . . ?
C29' C30' H30E 109.5 . . ?
C29' C30' H30F 109.5 . . ?
H30D C30' H30E 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C29' C31' H31D 109.5 . . ?
C29' C31' H31E 109.5 . . ?
C29' C31' H31F 109.5 . . ?
H31D C31' H31E 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C29' C32' H32D 109.5 . . ?
C29' C32' H32E 109.5 . . ?
C29' C32' H32F 109.5 . . ?
H32D C32' H32E 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 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 1.822(6) . ?
Al1 N1 2.100(5) . ?
Al1 O2 1.750(5) . ?
Al1 O3 1.767(5) . ?
Al1 O4 1.869(5) . ?
O1 C1 1.289(11) . ?
N1 C2 1.460(8) . ?
N1 C3 1.504(7) . ?
N1 C18 1.514(8) . ?
C1 C2 1.523(10) . ?
C1 O5 1.227(10) . ?
O2 C5 1.342(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O3 C20 1.350(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.491(8) . ?
O4 H4A 0.9496 . ?
O4 H4B 1.0297 . ?
C4 C5 1.410(9) . ?
C4 C9 1.400(9) . ?
C5 C6 1.433(9) . ?
C6 C7 1.389(10) . ?
C6 C10 1.544(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.400(10) . ?
C8 C9 1.389(9) . ?
C8 C14 1.528(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.542(9) . ?
C10 C12 1.526(11) . ?
C10 C13 1.543(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
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 C15 1.601(10) . ?
C14 C16 1.482(11) . ?
C14 C17 1.575(12) . ?
C14 C15A 1.571(18) . ?
C14 C16A 1.600(16) . ?
C14 C17A 1.445(18) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.471(9) . ?
C19 C20 1.405(9) . ?
C19 C24 1.398(9) . ?
C20 C21 1.395(9) . ?
C21 C22 1.402(9) . ?
C21 C25 1.539(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.398(8) . ?
C23 C24 1.369(8) . ?
C23 C29 1.536(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.523(8) . ?
C25 C27 1.514(12) . ?
C25 C28 1.544(12) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.534(10) . ?
C29 C31 1.555(11) . ?
C29 C32 1.514(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
Al1' O1' 1.834(7) . ?
Al1' N1' 2.112(5) . ?
Al1' O2' 1.744(5) . ?
Al1' O3' 1.761(5) . ?
Al1' O4' 1.862(5) . ?
O1' C1' 1.287(12) . ?
N1' C2' 1.457(8) . ?
N1' C3' 1.501(8) . ?
N1' C18' 1.520(8) . ?
C1' C2' 1.534(12) . ?
C1' O5' 1.243(11) . ?
O2' C5' 1.363(8) . ?
C2' H2'A 0.9900 . ?
C2' H2'B 0.9900 . ?
O3' C20' 1.340(9) . ?
C3' H3'A 0.9900 . ?
C3' H3'B 0.9900 . ?
C3' C4' 1.481(9) . ?
O4' H4'A 0.8781 . ?
O4' H4'B 0.9530 . ?
C4' C5' 1.399(9) . ?
C4' C9' 1.387(9) . ?
C5' C6' 1.403(9) . ?
C6' C7' 1.399(8) . ?
C6' C10' 1.530(7) . ?
C7' H7' 0.9500 . ?
C7' C8' 1.383(8) . ?
C8' C9' 1.389(9) . ?
C8' C14' 1.537(8) . ?
C9' H9' 0.9500 . ?
C10' C11' 1.518(9) . ?
C10' C12' 1.524(10) . ?
C10' C13' 1.550(11) . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14' C15' 1.516(9) . ?
C14' C16' 1.524(12) . ?
C14' C17' 1.521(11) . ?
C15' H15G 0.9800 . ?
C15' H15H 0.9800 . ?
C15' H15I 0.9800 . ?
C16' H16G 0.9800 . ?
C16' H16H 0.9800 . ?
C16' H16I 0.9800 . ?
C17' H17G 0.9800 . ?
C17' H17H 0.9800 . ?
C17' H17I 0.9800 . ?
C18' H18C 0.9900 . ?
C18' H18D 0.9900 . ?
C18' C19' 1.483(10) . ?
C19' C20' 1.418(9) . ?
C19' C24' 1.387(10) . ?
C20' C21' 1.424(9) . ?
C21' C22' 1.390(9) . ?
C21' C25' 1.548(8) . ?
C22' H22' 0.9500 . ?
C22' C23' 1.400(9) . ?
C23' C24' 1.401(9) . ?
C23' C29' 1.528(9) . ?
C24' H24' 0.9500 . ?
C25' C26' 1.539(8) . ?
C25' C27' 1.542(10) . ?
C25' C28' 1.526(9) . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 0.9800 . ?
C27' H27D 0.9800 . ?
C27' H27E 0.9800 . ?
C27' H27F 0.9800 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29' C30' 1.542(9) . ?
C29' C31' 1.532(9) . ?
C29' C32' 1.528(8) . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C31' H31D 0.9800 . ?
C31' H31E 0.9800 . ?
C31' H31F 0.9800 . ?
C32' H32D 0.9800 . ?
C32' H32E 0.9800 . ?
C32' H32F 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O4 H4A O5' 0.95 1.68 2.623(9) 174.4 1_556 yes
O4' H4'A O5 0.88 1.79 2.657(8) 169.2 . yes
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 -3.7(9) . . . . ?
Al1 O1 C1 O5 178.3(6) . . . . ?
Al1 N1 C2 C1 -29.6(6) . . . . ?
Al1 N1 C3 C4 -59.8(5) . . . . ?
Al1 N1 C18 C19 -62.9(5) . . . . ?
Al1 O2 C5 C4 -33.3(9) . . . . ?
Al1 O2 C5 C6 145.1(5) . . . . ?
Al1 O3 C20 C19 -40.2(9) . . . . ?
Al1 O3 C20 C21 144.0(5) . . . . ?
O1 Al1 O2 C5 -62.0(6) . . . . ?
O1 Al1 O3 C20 106.5(6) . . . . ?
O1 C1 C2 N1 24.1(9) . . . . ?
N1 Al1 O1 C1 -11.5(6) . . . . ?
N1 Al1 O2 C5 19.5(6) . . . . ?
N1 Al1 O3 C20 24.2(6) . . . . ?
N1 C3 C4 C5 52.9(7) . . . . ?
N1 C3 C4 C9 -130.3(6) . . . . ?
N1 C18 C19 C20 56.2(7) . . . . ?
N1 C18 C19 C24 -121.0(6) . . . . ?
O2 Al1 O1 C1 75.1(6) . . . . ?
O2 Al1 O3 C20 -68.6(6) . . . . ?
O2 C5 C6 C7 -177.3(6) . . . . ?
O2 C5 C6 C10 7.3(9) . . . . ?
C2 N1 C3 C4 59.8(6) . . . . ?
C2 N1 C18 C19 -177.7(5) . . . . ?
O3 Al1 O1 C1 -100.1(6) . . . . ?
O3 Al1 O2 C5 113.1(6) . . . . ?
O3 C20 C21 C22 -178.4(5) . . . . ?
O3 C20 C21 C25 6.9(9) . . . . ?
C3 N1 C2 C1 -152.7(5) . . . . ?
C3 N1 C18 C19 59.1(6) . . . . ?
C3 C4 C5 O2 -6.1(9) . . . . ?
C3 C4 C5 C6 175.5(6) . . . . ?
C3 C4 C9 C8 -178.4(6) . . . . ?
O4 Al1 O1 C1 171.1(6) . . . . ?
O4 Al1 O2 C5 -152.8(6) . . . . ?
O4 Al1 O3 C20 -166.2(6) . . . . ?
C4 C5 C6 C7 1.1(9) . . . . ?
C4 C5 C6 C10 -174.3(6) . . . . ?
O5 C1 C2 N1 -157.8(7) . . . . ?
C5 C4 C9 C8 -1.5(9) . . . . ?
C5 C6 C7 C8 2.1(10) . . . . ?
C5 C6 C10 C11 54.7(8) . . . . ?
C5 C6 C10 C12 -67.0(8) . . . . ?
C5 C6 C10 C13 172.7(6) . . . . ?
C6 C7 C8 C9 -4.9(10) . . . . ?
C6 C7 C8 C14 177.5(6) . . . . ?
C7 C6 C10 C11 -120.5(7) . . . . ?
C7 C6 C10 C12 117.9(7) . . . . ?
C7 C6 C10 C13 -2.4(9) . . . . ?
C7 C8 C9 C4 4.5(9) . . . . ?
C7 C8 C14 C15 127.4(7) . . . . ?
C7 C8 C14 C16 4.9(11) . . . . ?
C7 C8 C14 C17 -122.1(8) . . . . ?
C7 C8 C14 C15A 41.3(15) . . . . ?
C7 C8 C14 C16A -62.1(11) . . . . ?
C7 C8 C14 C17A 175.6(19) . . . . ?
C9 C4 C5 O2 177.1(6) . . . . ?
C9 C4 C5 C6 -1.3(9) . . . . ?
C9 C8 C14 C15 -50.2(9) . . . . ?
C9 C8 C14 C16 -172.7(9) . . . . ?
C9 C8 C14 C17 60.3(9) . . . . ?
C9 C8 C14 C15A -136.3(14) . . . . ?
C9 C8 C14 C16A 120.4(11) . . . . ?
C9 C8 C14 C17A -2(2) . . . . ?
C10 C6 C7 C8 177.4(6) . . . . ?
C14 C8 C9 C4 -177.8(6) . . . . ?
C18 N1 C2 C1 86.6(6) . . . . ?
C18 N1 C3 C4 -179.4(5) . . . . ?
C18 C19 C20 O3 -2.3(8) . . . . ?
C18 C19 C20 C21 173.6(5) . . . . ?
C18 C19 C24 C23 -178.1(6) . . . . ?
C19 C20 C21 C22 5.9(8) . . . . ?
C19 C20 C21 C25 -168.8(5) . . . . ?
C20 C19 C24 C23 4.7(10) . . . . ?
C20 C21 C22 C23 1.7(8) . . . . ?
C20 C21 C25 C26 -65.2(8) . . . . ?
C20 C21 C25 C27 57.0(8) . . . . ?
C20 C21 C25 C28 177.8(7) . . . . ?
C21 C22 C23 C24 -6.1(9) . . . . ?
C21 C22 C23 C29 177.0(6) . . . . ?
C22 C21 C25 C26 120.3(7) . . . . ?
C22 C21 C25 C27 -117.5(7) . . . . ?
C22 C21 C25 C28 3.3(9) . . . . ?
C22 C23 C24 C19 2.8(9) . . . . ?
C22 C23 C29 C30 -176.5(6) . . . . ?
C22 C23 C29 C31 -58.5(8) . . . . ?
C22 C23 C29 C32 60.9(8) . . . . ?
C24 C19 C20 O3 175.0(6) . . . . ?
C24 C19 C20 C21 -9.2(9) . . . . ?
C24 C23 C29 C30 6.8(10) . . . . ?
C24 C23 C29 C31 124.8(7) . . . . ?
C24 C23 C29 C32 -115.8(7) . . . . ?
C25 C21 C22 C23 176.4(5) . . . . ?
C29 C23 C24 C19 179.6(6) . . . . ?
Al1' O1' C1' C2' 6.0(11) . . . . ?
Al1' O1' C1' O5' -177.1(8) . . . . ?
Al1' N1' C2' C1' 30.4(7) . . . . ?
Al1' N1' C3' C4' 61.7(6) . . . . ?
Al1' N1' C18' C19' 60.3(6) . . . . ?
Al1' O2' C5' C4' 41.1(10) . . . . ?
Al1' O2' C5' C6' -140.5(6) . . . . ?
Al1' O3' C20' C19' 36.4(9) . . . . ?
Al1' O3' C20' C21' -141.8(6) . . . . ?
O1' Al1' O2' C5' -106.6(7) . . . . ?
O1' Al1' O3' C20' 57.4(7) . . . . ?
O1' C1' C2' N1' -25.7(10) . . . . ?
N1' Al1' O1' C1' 10.1(7) . . . . ?
N1' Al1' O2' C5' -26.1(7) . . . . ?
N1' Al1' O3' C20' -22.4(6) . . . . ?
N1' C3' C4' C5' -56.2(8) . . . . ?
N1' C3' C4' C9' 123.7(6) . . . . ?
N1' C18' C19' C20' -54.0(8) . . . . ?
N1' C18' C19' C24' 128.4(6) . . . . ?
O2' Al1' O1' C1' 96.9(7) . . . . ?
O2' Al1' O3' C20' -114.9(6) . . . . ?
O2' C5' C6' C7' 177.9(6) . . . . ?
O2' C5' C6' C10' -8.7(9) . . . . ?
C2' N1' C3' C4' 179.8(6) . . . . ?
C2' N1' C18' C19' -59.4(7) . . . . ?
O3' Al1' O1' C1' -75.5(7) . . . . ?
O3' Al1' O2' C5' 65.7(7) . . . . ?
O3' C20' C21' C22' 176.6(6) . . . . ?
O3' C20' C21' C25' -9.3(10) . . . . ?
C3' N1' C2' C1' -88.8(7) . . . . ?
C3' N1' C18' C19' -179.3(5) . . . . ?
C3' C4' C5' O2' 3.4(9) . . . . ?
C3' C4' C5' C6' -175.0(6) . . . . ?
C3' C4' C9' C8' 179.0(6) . . . . ?
O4' Al1' O1' C1' -173.2(7) . . . . ?
O4' Al1' O2' C5' 164.9(7) . . . . ?
O4' Al1' O3' C20' 149.8(6) . . . . ?
C4' C5' C6' C7' -3.7(9) . . . . ?
C4' C5' C6' C10' 169.7(5) . . . . ?
O5' C1' C2' N1' 157.2(8) . . . . ?
C5' C4' C9' C8' -1.1(10) . . . . ?
C5' C6' C7' C8' -1.6(8) . . . . ?
C5' C6' C10' C11' 69.1(9) . . . . ?
C5' C6' C10' C12' -53.5(8) . . . . ?
C5' C6' C10' C13' -172.3(7) . . . . ?
C6' C7' C8' C9' 5.5(9) . . . . ?
C6' C7' C8' C14' -178.9(5) . . . . ?
C7' C6' C10' C11' -117.7(7) . . . . ?
C7' C6' C10' C12' 119.6(6) . . . . ?
C7' C6' C10' C13' 0.9(9) . . . . ?
C7' C8' C9' C4' -4.0(9) . . . . ?
C7' C8' C14' C15' 112.7(7) . . . . ?
C7' C8' C14' C16' -6.2(11) . . . . ?
C7' C8' C14' C17' -125.6(8) . . . . ?
C9' C4' C5' O2' -176.5(6) . . . . ?
C9' C4' C5' C6' 5.0(9) . . . . ?
C9' C8' C14' C15' -71.8(8) . . . . ?
C9' C8' C14' C16' 169.3(9) . . . . ?
C9' C8' C14' C17' 49.9(9) . . . . ?
C10' C6' C7' C8' -175.1(5) . . . . ?
C14' C8' C9' C4' -179.8(6) . . . . ?
C18' N1' C2' C1' 152.8(6) . . . . ?
C18' N1' C3' C4' -60.4(7) . . . . ?
C18' C19' C20' O3' 5.8(9) . . . . ?
C18' C19' C20' C21' -175.9(6) . . . . ?
C18' C19' C24' C23' 179.9(6) . . . . ?
C19' C20' C21' C22' -1.6(9) . . . . ?
C19' C20' C21' C25' 172.5(6) . . . . ?
C20' C19' C24' C23' 2.3(10) . . . . ?
C20' C21' C22' C23' -2.6(10) . . . . ?
C20' C21' C25' C26' -53.1(8) . . . . ?
C20' C21' C25' C27' 67.1(8) . . . . ?
C20' C21' C25' C28' -171.4(6) . . . . ?
C21' C22' C23' C24' 6.4(10) . . . . ?
C21' C22' C23' C29' -177.9(6) . . . . ?
C22' C21' C25' C26' 120.8(7) . . . . ?
C22' C21' C25' C27' -119.0(7) . . . . ?
C22' C21' C25' C28' 2.5(9) . . . . ?
C22' C23' C24' C19' -6.1(10) . . . . ?
C22' C23' C29' C30' 121.6(7) . . . . ?
C22' C23' C29' C31' -121.8(7) . . . . ?
C22' C23' C29' C32' 1.5(10) . . . . ?
C24' C19' C20' O3' -176.5(6) . . . . ?
C24' C19' C20' C21' 1.7(10) . . . . ?
C24' C23' C29' C30' -62.7(8) . . . . ?
C24' C23' C29' C31' 53.8(8) . . . . ?
C24' C23' C29' C32' 177.1(6) . . . . ?
C25' C21' C22' C23' -176.7(6) . . . . ?
C29' C23' C24' C19' 177.9(6) . . . . ?
