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#$Date: 2024-12-06 21:07:04 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296596 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/74/7717428.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_7717428
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         'C68 H104 Al2 N2 O10, 2(C7 H8), 2(C2 H3 N)'
_chemical_formula_sum            'C86 H126 Al2 N4 O10'
_chemical_formula_weight         1429.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-07-23
_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                 110.155(18)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.866(5)
_cell_length_b                   31.717(15)
_cell_length_c                   13.243(6)
_cell_measurement_reflns_used    9255
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      72.11
_cell_measurement_theta_min      4.52
_cell_volume                     4285(3)
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'three-circle diffractometer'
_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  0.0691
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            65171
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.587
_diffrn_reflns_theta_min         4.519
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1382 before and 0.0923 after correction. The Ratio of minimum to maximum transmission is 0.7120. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_description       plate
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.147
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.0055(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         8384
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1264P)²+3.6384P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2102
_refine_ls_wR_factor_ref         0.2162
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7292
_reflns_number_total             8384
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02831g2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7717427--7717429.cif.'
_cod_original_cell_volume        4284(3)
_cod_database_code               7717428
_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   0.957
_shelx_estimated_absorpt_t_min   0.755
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,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
 C33A-C34A
 1.5 with sigma of 0.01
 Al1-H5
 2.241886 with sigma of 0.02
 C31-C32A \\sim C31-C32B
 with sigma of 0.02
 C32A-O3A \\sim C32B-O3B
 with sigma of 0.02
 C32A-O4A \\sim C32B-O4B
 with sigma of 0.02
 C33A-C34A \\sim C33B-C34B
 with sigma of 0.02
3. Rigid bond restraints
 O3A, O4A, C31, C32A, C33A, C34A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3B, O4B, C31, C32B, C33B, C34B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O3A \\sim O4A \\sim C31 \\sim C32A \\sim C33A \\sim C34A: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
O3B \\sim O4B \\sim C31 \\sim C32B \\sim C33B \\sim C34B: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08
5. Others
 Sof(O3B)=Sof(O4B)=Sof(H31A)=Sof(H31B)=Sof(C32B)=Sof(C33B)=Sof(H33C)=Sof(H33D)=
 Sof(C34B)=Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(1)
 Sof(O3A)=Sof(O4A)=Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(C33A)=Sof(H33A)=Sof(H33B)=
 Sof(C34A)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C16(H16A,H16B), C31(H31C,H31D), C31(H31A,H31B), C33A(H33A,H33B),
 C33B(H33C,H33D)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5A), C7(H7), C20(H20), C22(H22), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42)
6.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C34A(H34A,H34B,H34C), C34B(H34D,H34E,H34F), C43(H43A,H43B,
 H43C), C36(H36A,H36B,H36C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.45062(6) 0.53914(2) 0.52274(5) 0.0229(2) Uani 1 1 d D . . . .
O1 O 0.44007(16) 0.53812(5) 0.65109(12) 0.0268(4) Uani 1 1 d . . . . .
O2 O 0.31400(15) 0.55649(4) 0.41435(12) 0.0264(3) Uani 1 1 d . . . . .
O3A O 0.619(2) 0.6862(6) 0.5294(13) 0.036(3) Uani 0.657(8) 1 d D U P A 1
O3B O 0.646(4) 0.6820(12) 0.539(3) 0.036(5) Uani 0.343(8) 1 d D U P A -1
O4A O 0.5973(4) 0.67038(9) 0.3596(2) 0.0381(11) Uani 0.657(8) 1 d D U P A 1
O4B O 0.6890(8) 0.66133(17) 0.3919(5) 0.0371(19) Uani 0.343(8) 1 d D U P A -1
O5 O 0.59434(15) 0.51799(4) 0.50436(12) 0.0244(3) Uani 1 1 d D . . . .
H5 H 0.6603(16) 0.5336(7) 0.512(2) 0.037 Uiso 1 1 d DR . . . .
N1 N 0.52443(19) 0.60081(5) 0.54844(15) 0.0259(4) Uani 1 1 d . . . . .
C1 C 0.6232(2) 0.60271(7) 0.66058(18) 0.0288(5) Uani 1 1 d . . . . .
H1A H 0.666398 0.630650 0.671445 0.035 Uiso 1 1 calc R . . . .
H1B H 0.691426 0.581126 0.667535 0.035 Uiso 1 1 calc R . . . .
C2 C 0.5660(2) 0.59572(7) 0.74794(18) 0.0272(5) Uani 1 1 d . . . . .
C3 C 0.4769(2) 0.56278(7) 0.73908(17) 0.0251(4) Uani 1 1 d . . . . .
C4 C 0.4244(2) 0.55579(7) 0.82122(17) 0.0261(5) Uani 1 1 d . . . . .
C5 C 0.4682(2) 0.58186(7) 0.91204(18) 0.0290(5) Uani 1 1 d . . . . .
H5A H 0.434979 0.577042 0.968668 0.035 Uiso 1 1 calc R . . . .
C6 C 0.5581(2) 0.61457(7) 0.92374(18) 0.0305(5) Uani 1 1 d . . . . .
C7 C 0.6051(2) 0.62105(7) 0.83954(18) 0.0290(5) Uani 1 1 d . . . . .
H7 H 0.665365 0.643335 0.844649 0.035 Uiso 1 1 calc R . . . .
C8 C 0.3196(2) 0.52173(8) 0.80900(18) 0.0297(5) Uani 1 1 d . . . . .
C9 C 0.1971(2) 0.53278(8) 0.7119(2) 0.0338(5) Uani 1 1 d . . . . .
H9A H 0.163515 0.560352 0.723589 0.051 Uiso 1 1 calc GR . . . .
H9B H 0.129518 0.511280 0.703743 0.051 Uiso 1 1 calc GR . . . .
H9C H 0.220135 0.533733 0.646659 0.051 Uiso 1 1 calc GR . . . .
C10 C 0.3708(2) 0.47811(7) 0.7926(2) 0.0332(5) Uani 1 1 d . . . . .
H10A H 0.395976 0.478562 0.728296 0.050 Uiso 1 1 calc GR . . . .
H10B H 0.301778 0.457035 0.783400 0.050 Uiso 1 1 calc GR . . . .
H10C H 0.447205 0.470857 0.855499 0.050 Uiso 1 1 calc GR . . . .
C11 C 0.2794(3) 0.51886(9) 0.9088(2) 0.0387(6) Uani 1 1 d . . . . .
H11A H 0.356291 0.511876 0.971674 0.058 Uiso 1 1 calc GR . . . .
H11B H 0.212754 0.496866 0.898113 0.058 Uiso 1 1 calc GR . . . .
H11C H 0.243449 0.546008 0.920637 0.058 Uiso 1 1 calc GR . . . .
C12 C 0.6069(3) 0.64184(8) 1.0258(2) 0.0383(6) Uani 1 1 d . . . . .
C13 C 0.6011(5) 0.68859(9) 0.9963(3) 0.0676(11) Uani 1 1 d . . . . .
H13A H 0.655638 0.693728 0.952096 0.101 Uiso 1 1 calc GR . . . .
H13B H 0.633577 0.705515 1.062124 0.101 Uiso 1 1 calc GR . . . .
H13C H 0.510191 0.696497 0.955794 0.101 Uiso 1 1 calc GR . . . .
C14 C 0.7497(3) 0.62983(10) 1.0896(2) 0.0488(7) Uani 1 1 d . . . . .
H14A H 0.754883 0.599580 1.105519 0.073 Uiso 1 1 calc GR . . . .
H14B H 0.780213 0.645805 1.157021 0.073 Uiso 1 1 calc GR . . . .
H14C H 0.804988 0.636464 1.046812 0.073 Uiso 1 1 calc GR . . . .
C15 C 0.5254(3) 0.63519(9) 1.0988(2) 0.0455(7) Uani 1 1 d . . . . .
H15A H 0.433382 0.641923 1.058871 0.068 Uiso 1 1 calc GR . . . .
H15B H 0.558240 0.653669 1.161719 0.068 Uiso 1 1 calc GR . . . .
H15C H 0.532474 0.605727 1.122418 0.068 Uiso 1 1 calc GR . . . .
C16 C 0.4074(2) 0.62814(7) 0.53732(19) 0.0294(5) Uani 1 1 d . . . . .
H16A H 0.437345 0.656731 0.564932 0.035 Uiso 1 1 calc R . . . .
H16B H 0.358014 0.616204 0.581015 0.035 Uiso 1 1 calc R . . . .
C17 C 0.3187(2) 0.63106(7) 0.42154(19) 0.0298(5) Uani 1 1 d . . . . .
C18 C 0.2771(2) 0.59353(7) 0.36371(18) 0.0263(5) Uani 1 1 d . . . . .
C19 C 0.1972(2) 0.59506(7) 0.25398(19) 0.0279(5) Uani 1 1 d . . . . .
C20 C 0.1619(3) 0.63472(7) 0.2080(2) 0.0330(5) Uani 1 1 d . . . . .
H20 H 0.106768 0.636161 0.134710 0.040 Uiso 1 1 calc R . . . .
C21 C 0.2034(3) 0.67265(7) 0.2638(2) 0.0367(6) Uani 1 1 d . . . . .
C22 C 0.2826(3) 0.66992(7) 0.3710(2) 0.0350(5) Uani 1 1 d . . . . .
H22 H 0.312791 0.695067 0.410774 0.042 Uiso 1 1 calc R . . . .
C23 C 0.1555(2) 0.55455(7) 0.18748(19) 0.0292(5) Uani 1 1 d . . . . .
C24 C 0.0741(3) 0.52665(8) 0.2351(2) 0.0355(5) Uani 1 1 d . . . . .
H24A H 0.126217 0.519474 0.309564 0.053 Uiso 1 1 calc GR . . . .
H24B H 0.049074 0.500748 0.192564 0.053 Uiso 1 1 calc GR . . . .
H24C H -0.004977 0.541874 0.233569 0.053 Uiso 1 1 calc GR . . . .
C25 C 0.2779(2) 0.53035(8) 0.1864(2) 0.0338(5) Uani 1 1 d . . . . .
H25A H 0.329233 0.548252 0.155363 0.051 Uiso 1 1 calc GR . . . .
H25B H 0.250874 0.504732 0.143018 0.051 Uiso 1 1 calc GR . . . .
H25C H 0.331509 0.522671 0.260153 0.051 Uiso 1 1 calc GR . . . .
C26 C 0.0715(3) 0.56372(8) 0.0702(2) 0.0361(5) Uani 1 1 d . . . . .
H26A H -0.008227 0.578735 0.067992 0.054 Uiso 1 1 calc GR . . . .
H26B H 0.047501 0.537101 0.030664 0.054 Uiso 1 1 calc GR . . . .
H26C H 0.121486 0.581173 0.036936 0.054 Uiso 1 1 calc GR . . . .
C27 C 0.1678(3) 0.71471(8) 0.2026(2) 0.0486(7) Uani 1 1 d . . . . .
C28 C 0.2338(4) 0.71531(10) 0.1136(3) 0.0561(8) Uani 1 1 d . . . B 1
H28A H 0.328625 0.711260 0.147415 0.084 Uiso 1 1 calc GR . . B 1
H28B H 0.216697 0.742489 0.076069 0.084 Uiso 1 1 calc GR . . B 1
H28C H 0.197155 0.692558 0.061846 0.084 Uiso 1 1 calc GR . . B 1
C29 C 0.0240(4) 0.71866(12) 0.1475(4) 0.0790(13) Uani 1 1 d . . . C 1
H29A H -0.009328 0.693466 0.103788 0.119 Uiso 1 1 calc GR . . C 1
H29B H 0.005133 0.743627 0.101075 0.119 Uiso 1 1 calc GR . . C 1
H29C H -0.018819 0.721495 0.201323 0.119 Uiso 1 1 calc GR . . C 1
C30 C 0.2260(4) 0.75223(9) 0.2725(3) 0.0583(9) Uani 1 1 d . . . D 1
H30A H 0.195813 0.752677 0.334173 0.087 Uiso 1 1 calc GR . . D 1
H30B H 0.198235 0.778172 0.230590 0.087 Uiso 1 1 calc GR . . D 1
H30C H 0.321878 0.750247 0.298111 0.087 Uiso 1 1 calc GR . . D 1
C31 C 0.5869(2) 0.61261(7) 0.46878(19) 0.0303(5) Uani 1 1 d D U . . .
H31C H 0.533519 0.601224 0.397515 0.036 Uiso 0.657(8) 1 calc R . P A 1
H31D H 0.674632 0.599363 0.489841 0.036 Uiso 0.657(8) 1 calc R . P A 1
H31A H 0.520329 0.609045 0.396223 0.036 Uiso 0.343(8) 1 calc R . P A -1
H31B H 0.657345 0.591896 0.475197 0.036 Uiso 0.343(8) 1 calc R . P A -1
C32A C 0.6017(7) 0.6604(2) 0.4591(5) 0.0296(14) Uani 0.657(8) 1 d D U P A 1
C32B C 0.6454(12) 0.6561(4) 0.4736(11) 0.031(3) Uani 0.343(8) 1 d D U P A -1
C33A C 0.6174(5) 0.71444(18) 0.3389(5) 0.0446(13) Uani 0.657(8) 1 d D U P A 1
H33A H 0.579972 0.732586 0.381806 0.054 Uiso 0.657(8) 1 calc R . P A 1
H33B H 0.570896 0.720753 0.261857 0.054 Uiso 0.657(8) 1 calc R . P A 1
C33B C 0.7385(9) 0.7030(3) 0.3817(7) 0.045(2) Uani 0.343(8) 1 d D U P A -1
H33C H 0.798344 0.701087 0.340019 0.054 Uiso 0.343(8) 1 calc R . P A -1
H33D H 0.789239 0.714001 0.454143 0.054 Uiso 0.343(8) 1 calc R . P A -1
C34A C 0.7589(5) 0.7242(2) 0.3667(5) 0.0579(15) Uani 0.657(8) 1 d D U P A 1
H34A H 0.795721 0.706656 0.323194 0.087 Uiso 0.657(8) 1 calc GR . P A 1
H34B H 0.804908 0.718316 0.443152 0.087 Uiso 0.657(8) 1 calc GR . P A 1
H34C H 0.769448 0.754015 0.352213 0.087 Uiso 0.657(8) 1 calc GR . P A 1
C34B C 0.6311(13) 0.7326(4) 0.3277(10) 0.059(3) Uani 0.343(8) 1 d D U P A -1
H34D H 0.591676 0.724885 0.251588 0.089 Uiso 0.343(8) 1 calc GR . P A -1
H34E H 0.665872 0.761326 0.333556 0.089 Uiso 0.343(8) 1 calc GR . P A -1
H34F H 0.564331 0.731129 0.361908 0.089 Uiso 0.343(8) 1 calc GR . P A -1
C37 C 0.0538(3) 0.66028(10) 0.7612(3) 0.0517(7) Uani 1 1 d . . . . .
C38 C -0.0030(3) 0.68512(11) 0.6702(3) 0.0555(8) Uani 1 1 d . . . . .
H38 H -0.093765 0.691667 0.648165 0.067 Uiso 1 1 calc R . . . .
C39 C 0.0708(3) 0.70043(10) 0.6112(3) 0.0532(7) Uani 1 1 d . . . . .
H39 H 0.030730 0.717319 0.549315 0.064 Uiso 1 1 calc R . . . .
C40 C 0.2029(3) 0.69104(10) 0.6427(3) 0.0515(7) Uani 1 1 d . . . . .
H40 H 0.254255 0.701561 0.602866 0.062 Uiso 1 1 calc R . . . .
C41 C 0.2600(3) 0.66610(10) 0.7330(3) 0.0508(7) Uani 1 1 d . . . . .
H41 H 0.350681 0.659405 0.754808 0.061 Uiso 1 1 calc R . . . .
C42 C 0.1862(3) 0.65107(9) 0.7909(3) 0.0498(7) Uani 1 1 d . . . . .
H42 H 0.226541 0.634039 0.852454 0.060 Uiso 1 1 calc R . . . .
C43 C -0.0275(4) 0.64372(16) 0.8255(4) 0.0804(13) Uani 1 1 d . . . . .
H43A H -0.105729 0.661300 0.811657 0.121 Uiso 1 1 calc GR . . . .
H43B H 0.024727 0.644554 0.902370 0.121 Uiso 1 1 calc GR . . . .
H43C H -0.053894 0.614591 0.804075 0.121 Uiso 1 1 calc GR . . . .
N2 N 0.8518(2) 0.54984(8) 0.5162(2) 0.0484(6) Uani 1 1 d . . . . .
C35 C 0.9327(3) 0.56687(9) 0.4959(2) 0.0397(6) Uani 1 1 d . . . . .
C36 C 1.0352(3) 0.58926(10) 0.4699(3) 0.0471(7) Uani 1 1 d . . . . .
H36A H 0.996452 0.603983 0.401160 0.071 Uiso 1 1 calc GR . . . .
H36B H 1.100831 0.569061 0.464494 0.071 Uiso 1 1 calc GR . . . .
H36C H 1.077052 0.609797 0.526686 0.071 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 Al1 110.24(6) . 3_666 ?
O1 Al1 O2 118.73(9) . . ?
O1 Al1 O5 118.61(8) . . ?
O1 Al1 O5 93.91(7) . 3_666 ?
O1 Al1 N1 90.52(7) . . ?
O2 Al1 Al1 111.91(6) . 3_666 ?
O2 Al1 O5 93.15(7) . 3_666 ?
O2 Al1 O5 122.41(8) . . ?
O2 Al1 N1 90.50(8) . . ?
O5 Al1 Al1 40.17(5) . 3_666 ?
O5 Al1 Al1 37.96(5) 3_666 3_666 ?
O5 Al1 O5 78.13(8) . 3_666 ?
O5 Al1 N1 93.94(8) . . ?
O5 Al1 N1 172.04(8) 3_666 . ?
N1 Al1 Al1 134.12(7) . 3_666 ?
C3 O1 Al1 137.26(14) . . ?
C18 O2 Al1 134.67(14) . . ?
C32A O3A C32B 21.1(6) . . ?
C32B O3B C32A 22.4(7) . . ?
O4B O4A C32A 79.3(4) . . ?
O4B O4A C32B 61.3(5) . . ?
O4B O4A C33A 99.6(5) . . ?
O4B O4A C33B 54.1(4) . . ?
C32A O4A C32B 18.0(5) . . ?
C32A O4A C33A 117.1(4) . . ?
C32A O4A C33B 103.7(4) . . ?
C32B O4A C33B 91.6(5) . . ?
C33A O4A C32B 117.4(6) . . ?
C33A O4A C33B 45.5(4) . . ?
O4A O4B C32A 60.9(4) . . ?
O4A O4B C32B 78.4(7) . . ?
O4A O4B C33A 49.5(4) . . ?
O4A O4B C33B 92.6(6) . . ?
C32A O4B C33A 88.5(4) . . ?
C32B O4B C32A 17.6(6) . . ?
C32B O4B C33A 101.4(7) . . ?
C32B O4B C33B 115.8(7) . . ?
C33B O4B C32A 113.6(6) . . ?
C33B O4B C33A 43.1(5) . . ?
Al1 O5 Al1 101.87(8) . 3_666 ?
Al1 O5 H5 120.4(15) . . ?
Al1 O5 H5 137.6(16) 3_666 . ?
C1 N1 Al1 107.49(13) . . ?
C16 N1 Al1 104.99(14) . . ?
C16 N1 C1 111.40(17) . . ?
C31 N1 Al1 111.26(13) . . ?
C31 N1 C1 110.25(18) . . ?
C31 N1 C16 111.29(17) . . ?
N1 C1 H1A 108.7 . . ?
N1 C1 H1B 108.7 . . ?
N1 C1 C2 114.20(19) . . ?
H1A C1 H1B 107.6 . . ?
C2 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
C3 C2 C1 120.09(19) . . ?
C7 C2 C1 120.1(2) . . ?
C7 C2 C3 119.8(2) . . ?
O1 C3 C2 119.77(19) . . ?
O1 C3 C4 119.9(2) . . ?
C2 C3 C4 120.3(2) . . ?
C3 C4 C8 120.76(19) . . ?
C5 C4 C3 117.5(2) . . ?
C5 C4 C8 121.7(2) . . ?
C4 C5 H5A 118.3 . . ?
C6 C5 C4 123.5(2) . . ?
C6 C5 H5A 118.3 . . ?
C5 C6 C12 122.1(2) . . ?
C7 C6 C5 117.2(2) . . ?
C7 C6 C12 120.7(2) . . ?
C2 C7 H7 119.1 . . ?
C6 C7 C2 121.7(2) . . ?
C6 C7 H7 119.1 . . ?
C4 C8 C9 108.91(19) . . ?
C10 C8 C4 110.92(19) . . ?
C10 C8 C9 109.8(2) . . ?
C11 C8 C4 111.84(19) . . ?
C11 C8 C9 108.2(2) . . ?
C11 C8 C10 107.1(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C6 110.5(2) . . ?
C13 C12 C14 109.0(3) . . ?
C13 C12 C15 108.2(3) . . ?
C14 C12 C6 108.7(2) . . ?
C15 C12 C6 112.2(2) . . ?
C15 C12 C14 108.2(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 H16A 109.4 . . ?
N1 C16 H16B 109.4 . . ?
N1 C16 C17 110.97(18) . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C18 C17 C16 118.4(2) . . ?
C22 C17 C16 121.3(2) . . ?
C22 C17 C18 120.2(2) . . ?
O2 C18 C17 119.0(2) . . ?
O2 C18 C19 121.00(19) . . ?
C17 C18 C19 120.0(2) . . ?
C18 C19 C23 121.08(19) . . ?
C20 C19 C18 117.4(2) . . ?
C20 C19 C23 121.5(2) . . ?
C19 C20 H20 118.2 . . ?
C19 C20 C21 123.7(2) . . ?
C21 C20 H20 118.2 . . ?
C20 C21 C27 119.3(2) . . ?
C22 C21 C20 117.4(2) . . ?
C22 C21 C27 123.2(2) . . ?
C17 C22 H22 119.3 . . ?
C21 C22 C17 121.4(2) . . ?
C21 C22 H22 119.3 . . ?
C19 C23 C25 109.71(19) . . ?
C24 C23 C19 110.22(19) . . ?
C24 C23 C25 109.8(2) . . ?
C24 C23 C26 107.4(2) . . ?
C26 C23 C19 112.17(19) . . ?
C26 C23 C25 107.4(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 . . ?
C21 C27 C28 107.9(2) . . ?
C29 C27 C21 111.2(3) . . ?
C29 C27 C28 107.7(3) . . ?
C29 C27 C30 112.5(3) . . ?
C30 C27 C21 112.6(2) . . ?
C30 C27 C28 104.3(3) . . ?
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 H31C 108.9 . . ?
N1 C31 H31D 108.9 . . ?
N1 C31 H31A 107.5 . . ?
N1 C31 H31B 107.5 . . ?
N1 C31 C32A 113.3(3) . . ?
N1 C31 C32B 119.2(5) . . ?
H31C C31 H31D 107.7 . . ?
H31C C31 H31A 16.5 . . ?
H31C C31 H31B 91.2 . . ?
H31D C31 H31A 122.4 . . ?
H31D C31 H31B 18.7 . . ?
H31A C31 H31B 107.0 . . ?
C32A C31 H31C 108.9 . . ?
C32A C31 H31D 108.9 . . ?
C32A C31 H31A 95.4 . . ?
C32A C31 H31B 124.2 . . ?
C32B C31 H31C 118.2 . . ?
C32B C31 H31D 91.5 . . ?
C32B C31 H31A 107.5 . . ?
C32B C31 H31B 107.5 . . ?
C32B C31 C32A 17.6(5) . . ?
O3A C32A O3B 14(2) . . ?
O3A C32A O4A 122.9(13) . . ?
O3A C32A O4B 118.6(14) . . ?
O3A C32A C31 126.8(13) . . ?
O3B C32A O4A 127(3) . . ?
O3B C32A O4B 112(2) . . ?
O3B C32A C31 120(2) . . ?
O4A C32A O4B 39.8(3) . . ?
O4A C32A C31 110.2(5) . . ?
O4B C32A C31 100.0(5) . . ?
O3A C32B O4A 106.6(13) . . ?
O3A C32B O4B 125.5(15) . . ?
O3A C32B C31 121.6(15) . . ?
O3B C32B O3A 13(2) . . ?
O3B C32B O4A 116(2) . . ?
O3B C32B O4B 126(3) . . ?
O3B C32B C31 124(3) . . ?
O4A C32B C31 103.9(8) . . ?
O4B C32B O4A 40.3(5) . . ?
O4B C32B C31 110.0(9) . . ?
O4A C33A O4B 30.9(2) . . ?
O4A C33A H33A 109.4 . . ?
O4A C33A H33B 109.4 . . ?
O4A C33A C34A 111.3(6) . . ?
O4B C33A H33A 120.2 . . ?
O4B C33A H33B 124.3 . . ?
H33A C33A H33B 108.0 . . ?
C33B C33A O4A 81.1(7) . . ?
C33B C33A O4B 50.2(6) . . ?
C33B C33A H33A 117.9 . . ?
C33B C33A H33B 126.2 . . ?
C33B C33A C34A 30.5(4) . . ?
C34A C33A O4B 80.5(5) . . ?
C34A C33A H33A 109.4 . . ?
C34A C33A H33B 109.4 . . ?
C34B C33A O4A 173.1(18) . . ?
C34B C33A O4B 144.1(15) . . ?
C34B C33A H33A 77.2 . . ?
C34B C33A H33B 69.4 . . ?
C34B C33A C33B 94.2(14) . . ?
C34B C33A C34A 63.7(13) . . ?
O4A C33B H33C 124.3 . . ?
O4A C33B H33D 121.5 . . ?
O4B C33B O4A 33.2(4) . . ?
O4B C33B H33C 109.3 . . ?
O4B C33B H33D 109.3 . . ?
O4B C33B C34B 111.6(11) . . ?
C33A C33B O4A 53.5(5) . . ?
C33A C33B O4B 86.7(8) . . ?
C33A C33B H33C 122.5 . . ?
C33A C33B H33D 118.1 . . ?
C33A C33B C34B 25.0(5) . . ?
H33C C33B H33D 108.0 . . ?
C34A C33B O4A 141.7(11) . . ?
C34A C33B O4B 170.7(12) . . ?
C34A C33B C33A 89.0(9) . . ?
C34A C33B H33C 66.3 . . ?
C34A C33B H33D 80.0 . . ?
C34A C33B C34B 64.1(10) . . ?
C34B C33B O4A 78.3(8) . . ?
C34B C33B H33C 109.3 . . ?
C34B C33B H33D 109.3 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
C33B C34A C33A 60.5(8) . . ?
C33B C34A H34A 82.4 . . ?
C33B C34A H34B 69.5 . . ?
C33B C34A H34C 167.2 . . ?
C33B C34A C34B 85.3(10) . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C34B C34A C33A 24.9(5) . . ?
C34B C34A H34A 117.9 . . ?
C34B C34A H34B 122.1 . . ?
C34B C34A H34C 84.7 . . ?
C33A C34B C33B 60.8(12) . . ?
C33A C34B C34A 91.4(14) . . ?
C33A C34B H34D 87.7 . . ?
C33A C34B H34E 162.7 . . ?
C33A C34B H34F 64.7 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
C34A C34B C33B 30.6(4) . . ?
C34A C34B H34D 112.2 . . ?
C34A C34B H34E 80.4 . . ?
C34A C34B H34F 130.6 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C38 C37 C43 120.8(3) . . ?
C42 C37 C38 118.1(3) . . ?
C42 C37 C43 121.1(3) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.1(3) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 120.1 . . ?
C40 C39 C38 119.8(3) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 120.3 . . ?
C39 C40 C41 119.4(3) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.3(3) . . ?
C42 C41 H41 119.8 . . ?
C37 C42 H42 119.4 . . ?
C41 C42 C37 121.2(3) . . ?
C41 C42 H42 119.4 . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N2 C35 C36 179.1(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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 Al1 2.8502(16) 3_666 ?
Al1 O1 1.7429(18) . ?
Al1 O2 1.7602(18) . ?
Al1 O5 1.8789(18) 3_666 ?
Al1 O5 1.7915(17) . ?
Al1 N1 2.097(2) . ?
O1 C3 1.345(3) . ?
O2 C18 1.344(3) . ?
O3A C32A 1.204(8) . ?
O3A C32B 1.30(2) . ?
O3B C32A 1.21(3) . ?
O3B C32B 1.194(14) . ?
O4A O4B 0.982(7) . ?
O4A C32A 1.340(7) . ?
O4A C32B 1.488(13) . ?
O4A C33A 1.455(6) . ?
O4A C33B 1.789(11) . ?
O4B C32A 1.507(9) . ?
O4B C32B 1.332(12) . ?
O4B C33A 1.887(10) . ?
O4B C33B 1.452(11) . ?
O5 H5 0.848(10) . ?
N1 C1 1.504(3) . ?
N1 C16 1.504(3) . ?
N1 C31 1.486(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.506(3) . ?
C2 C3 1.402(3) . ?
C2 C7 1.394(3) . ?
C3 C4 1.409(3) . ?
C4 C5 1.401(3) . ?
C4 C8 1.537(3) . ?
C5 H5A 0.9500 . ?
C5 C6 1.397(3) . ?
C6 C7 1.392(3) . ?
C6 C12 1.537(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.539(3) . ?
C8 C10 1.534(3) . ?
C8 C11 1.531(3) . ?
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 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.529(4) . ?
C12 C14 1.537(4) . ?
C12 C15 1.534(4) . ?
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 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.507(3) . ?
C17 C18 1.403(3) . ?
C17 C22 1.393(3) . ?
C18 C19 1.414(3) . ?
C19 C20 1.392(3) . ?
C19 C23 1.535(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.403(4) . ?
C21 C22 1.386(4) . ?
C21 C27 1.540(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.532(3) . ?
C23 C25 1.540(3) . ?
C23 C26 1.534(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 1.577(5) . ?
C27 C29 1.485(5) . ?
C27 C30 1.506(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 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32A 1.536(7) . ?
C31 C32B 1.512(12) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C33A C33B 1.292(11) . ?
C33A C34A 1.484(6) . ?
C33A C34B 0.624(12) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C33B C34A 0.754(8) . ?
C33B C34B 1.475(13) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C34A C34B 1.331(14) . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C37 C38 1.394(4) . ?
C37 C42 1.385(4) . ?
C37 C43 1.516(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.382(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.372(5) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
N2 C35 1.140(4) . ?
C35 C36 1.458(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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 Al1 O1 C3 130.6(2) 3_666 . . . ?
Al1 Al1 O2 C18 -134.60(18) 3_666 . . . ?
Al1 O1 C3 C2 -13.6(3) . . . . ?
Al1 O1 C3 C4 165.55(17) . . . . ?
Al1 O2 C18 C17 -29.1(3) . . . . ?
Al1 O2 C18 C19 151.08(18) . . . . ?
Al1 N1 C1 C2 -64.7(2) . . . . ?
Al1 N1 C16 C17 -72.25(19) . . . . ?
Al1 N1 C31 C32A 161.1(3) . . . . ?
Al1 N1 C31 C32B 179.6(6) . . . . ?
O1 Al1 O2 C18 95.2(2) . . . . ?
O1 Al1 O5 Al1 87.98(9) . . . 3_666 ?
O1 C3 C4 C5 178.71(19) . . . . ?
O1 C3 C4 C8 -3.3(3) . . . . ?
O2 Al1 O1 C3 -98.4(2) . . . . ?
O2 Al1 O5 Al1 -86.16(9) . . . 3_666 ?
O2 C18 C19 C20 179.2(2) . . . . ?
O2 C18 C19 C23 -3.0(3) . . . . ?
O4A O4B C32A O3A -108.2(12) . . . . ?
O4A O4B C32A O3B -122(2) . . . . ?
O4A O4B C32A C31 109.7(5) . . . . ?
O4A O4B C32B O3A -72.6(15) . . . . ?
O4A O4B C32B O3B -89(2) . . . . ?
O4A O4B C32B C31 88.0(8) . . . . ?
O4A O4B C33A C33B 179.6(8) . . . . ?
O4A O4B C33A C34A -176.1(6) . . . . ?
O4A O4B C33A C34B -171(3) . . . . ?
O4A O4B C33B C33A -0.3(6) . . . . ?
O4A O4B C33B C34B -2.6(9) . . . . ?
O4A C33A C33B O4B 0.2(4) . . . . ?
O4A C33A C33B C34A 171.9(9) . . . . ?
O4A C33A C33B C34B 175.0(17) . . . . ?
O4A C33A C34A C33B -8.6(9) . . . . ?
O4A C33A C34A C34B 174.8(19) . . . . ?
O4A C33B C34A C33A 10.5(11) . . . . ?
O4A C33B C34A C34B 12.0(16) . . . . ?
O4A C33B C34B C33A 4.1(14) . . . . ?
O4A C33B C34B C34A -172.5(10) . . . . ?
O4B O4A C32A O3A 96.6(13) . . . . ?
O4B O4A C32A O3B 80(2) . . . . ?
O4B O4A C32A C31 -81.2(5) . . . . ?
O4B O4A C32B O3A 125.8(15) . . . . ?
O4B O4A C32B O3B 116(3) . . . . ?
O4B O4A C32B C31 -104.6(9) . . . . ?
O4B O4A C33A C33B -0.3(6) . . . . ?
O4B O4A C33A C34A 4.1(6) . . . . ?
O4B O4A C33B C33A 179.7(7) . . . . ?
O4B O4A C33B C34A 166.5(18) . . . . ?
O4B O4A C33B C34B 177.5(8) . . . . ?
O4B C33A C33B O4A -0.2(4) . . . . ?
O4B C33A C33B C34A 171.7(11) . . . . ?
O4B C33A C33B C34B 174.8(16) . . . . ?
O4B C33A C34A C33B -6.4(9) . . . . ?
O4B C33A C34A C34B 177.0(18) . . . . ?
O4B C33A C34B C33B -7(2) . . . . ?
O4B C33A C34B C34A -5(3) . . . . ?
O4B C33B C34B C33A 5.6(18) . . . . ?
O4B C33B C34B C34A -171.0(12) . . . . ?
O5 Al1 O1 C3 87.2(2) . . . . ?
O5 Al1 O1 C3 165.8(2) 3_666 . . . ?
O5 Al1 O2 C18 -90.7(2) . . . . ?
O5 Al1 O2 C18 -168.61(19) 3_666 . . . ?
O5 Al1 O5 Al1 0.0 3_666 . . 3_666 ?
N1 Al1 O1 C3 -7.6(2) . . . . ?
N1 Al1 O2 C18 4.3(2) . . . . ?
N1 Al1 O5 Al1 -179.27(8) . . . 3_666 ?
N1 C1 C2 C3 45.3(3) . . . . ?
N1 C1 C2 C7 -137.0(2) . . . . ?
N1 C16 C17 C18 52.2(3) . . . . ?
N1 C16 C17 C22 -125.2(2) . . . . ?
N1 C31 C32A O3A 31.7(14) . . . . ?
N1 C31 C32A O3B 47(2) . . . . ?
N1 C31 C32A O4A -150.6(4) . . . . ?
N1 C31 C32A O4B 169.4(4) . . . . ?
N1 C31 C32B O3A -14.7(16) . . . . ?
N1 C31 C32B O3B 1(2) . . . . ?
N1 C31 C32B O4A -134.5(5) . . . . ?
N1 C31 C32B O4B -176.2(6) . . . . ?
C1 N1 C16 C17 171.70(18) . . . . ?
C1 N1 C31 C32A -79.7(3) . . . . ?
C1 N1 C31 C32B -61.3(6) . . . . ?
C1 C2 C3 O1 -1.7(3) . . . . ?
C1 C2 C3 C4 179.2(2) . . . . ?
C1 C2 C7 C6 -177.6(2) . . . . ?
C2 C3 C4 C5 -2.2(3) . . . . ?
C2 C3 C4 C8 175.8(2) . . . . ?
C3 C2 C7 C6 0.2(3) . . . . ?
C3 C4 C5 C6 1.4(3) . . . . ?
C3 C4 C8 C9 -61.9(3) . . . . ?
C3 C4 C8 C10 59.0(3) . . . . ?
C3 C4 C8 C11 178.5(2) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C4 C5 C6 C12 -178.4(2) . . . . ?
C5 C4 C8 C9 116.0(2) . . . . ?
C5 C4 C8 C10 -123.1(2) . . . . ?
C5 C4 C8 C11 -3.6(3) . . . . ?
C5 C6 C7 C2 -1.0(3) . . . . ?
C5 C6 C12 C13 -132.9(3) . . . . ?
C5 C6 C12 C14 107.5(3) . . . . ?
C5 C6 C12 C15 -12.1(3) . . . . ?
C7 C2 C3 O1 -179.4(2) . . . . ?
C7 C2 C3 C4 1.4(3) . . . . ?
C7 C6 C12 C13 48.7(4) . . . . ?
C7 C6 C12 C14 -70.9(3) . . . . ?
C7 C6 C12 C15 169.5(2) . . . . ?
C8 C4 C5 C6 -176.6(2) . . . . ?
C12 C6 C7 C2 177.6(2) . . . . ?
C16 N1 C1 C2 49.8(2) . . . . ?
C16 N1 C31 C32A 44.4(4) . . . . ?
C16 N1 C31 C32B 62.9(6) . . . . ?
C16 C17 C18 O2 2.2(3) . . . . ?
C16 C17 C18 C19 -178.0(2) . . . . ?
C16 C17 C22 C21 178.5(2) . . . . ?
C17 C18 C19 C20 -0.6(3) . . . . ?
C17 C18 C19 C23 177.2(2) . . . . ?
C18 C17 C22 C21 1.2(4) . . . . ?
C18 C19 C20 C21 1.3(4) . . . . ?
C18 C19 C23 C24 61.4(3) . . . . ?
C18 C19 C23 C25 -59.6(3) . . . . ?
C18 C19 C23 C26 -178.9(2) . . . . ?
C19 C20 C21 C22 -0.7(4) . . . . ?
C19 C20 C21 C27 175.0(3) . . . . ?
C20 C19 C23 C24 -120.9(2) . . . . ?
C20 C19 C23 C25 118.1(2) . . . . ?
C20 C19 C23 C26 -1.2(3) . . . . ?
C20 C21 C22 C17 -0.5(4) . . . . ?
C20 C21 C27 C28 -62.1(3) . . . . ?
C20 C21 C27 C29 55.9(4) . . . . ?
C20 C21 C27 C30 -176.7(3) . . . . ?
C22 C17 C18 O2 179.7(2) . . . . ?
C22 C17 C18 C19 -0.6(3) . . . . ?
C22 C21 C27 C28 113.4(3) . . . . ?
C22 C21 C27 C29 -128.6(4) . . . . ?
C22 C21 C27 C30 -1.2(4) . . . . ?
C23 C19 C20 C21 -176.5(2) . . . . ?
C27 C21 C22 C17 -176.1(3) . . . . ?
C31 N1 C1 C2 173.87(18) . . . . ?
C31 N1 C16 C17 48.2(2) . . . . ?
C32A O3A C32B O3B -171(17) . . . . ?
C32A O3A C32B O4A 50.6(19) . . . . ?
C32A O3A C32B O4B 91(2) . . . . ?
C32A O3A C32B C31 -67.9(19) . . . . ?
C32A O3B C32B O3A 9(16) . . . . ?
C32A O3B C32B O4A 54(2) . . . . ?
C32A O3B C32B O4B 100(3) . . . . ?
C32A O3B C32B C31 -77(2) . . . . ?
C32A O4A O4B C32B 0.1(8) . . . . ?
C32A O4A O4B C33A -115.9(4) . . . . ?
C32A O4A O4B C33B -115.7(5) . . . . ?
C32A O4A C32B O3A -54(2) . . . . ?
C32A O4A C32B O3B -63(3) . . . . ?
C32A O4A C32B O4B -180(100) . . . . ?
C32A O4A C32B C31 76(2) . . . . ?
C32A O4A C33A O4B 82.9(5) . . . . ?
C32A O4A C33A C33B 82.6(6) . . . . ?
C32A O4A C33A C34A 87.0(6) . . . . ?
C32A O4A C33B O4B 65.7(6) . . . . ?
C32A O4A C33B C33A -114.6(5) . . . . ?
C32A O4A C33B C34A -127.8(16) . . . . ?
C32A O4A C33B C34B -116.8(7) . . . . ?
C32A O4B C32B O3A -72(3) . . . . ?
C32A O4B C32B O3B -89(3) . . . . ?
C32A O4B C32B O4A 0(2) . . . . ?
C32A O4B C32B C31 88(2) . . . . ?
C32A O4B C33A O4A -51.8(4) . . . . ?
C32A O4B C33A C33B 127.9(7) . . . . ?
C32A O4B C33A C34A 132.1(5) . . . . ?
C32A O4B C33A C34B 137(3) . . . . ?
C32A O4B C33B O4A -59.2(5) . . . . ?
C32A O4B C33B C33A -59.5(7) . . . . ?
C32A O4B C33B C34B -61.8(10) . . . . ?
C32A C31 C32B O3A 60(2) . . . . ?
C32A C31 C32B O3B 75(3) . . . . ?
C32A C31 C32B O4A -60(2) . . . . ?
C32A C31 C32B O4B -102(3) . . . . ?
C32B O3A C32A O3B 9(16) . . . . ?
C32B O3A C32A O4A -101(2) . . . . ?
C32B O3A C32A O4B -55.1(19) . . . . ?
C32B O3A C32A C31 76(2) . . . . ?
C32B O3B C32A O3A -171(16) . . . . ?
C32B O3B C32A O4A -92(2) . . . . ?
C32B O3B C32A O4B -49(2) . . . . ?
C32B O3B C32A C31 68(2) . . . . ?
C32B O4A O4B C32A -0.1(8) . . . . ?
C32B O4A O4B C33A -116.1(6) . . . . ?
C32B O4A O4B C33B -115.8(7) . . . . ?
C32B O4A C32A O3A 97(3) . . . . ?
C32B O4A C32A O3B 80(3) . . . . ?
C32B O4A C32A O4B 0(2) . . . . ?
C32B O4A C32A C31 -81(2) . . . . ?
C32B O4A C33A O4B 62.6(6) . . . . ?
C32B O4A C33A C33B 62.3(7) . . . . ?
C32B O4A C33A C34A 66.7(7) . . . . ?
C32B O4A C33B O4B 52.2(6) . . . . ?
C32B O4A C33B C33A -128.2(7) . . . . ?
C32B O4A C33B C34A -141.3(17) . . . . ?
C32B O4A C33B C34B -130.3(8) . . . . ?
C32B O4B C32A O3A 72(3) . . . . ?
C32B O4B C32A O3B 58(3) . . . . ?
C32B O4B C32A O4A -180(100) . . . . ?
C32B O4B C32A C31 -70(2) . . . . ?
C32B O4B C33A O4A -63.9(7) . . . . ?
C32B O4B C33A C33B 115.8(8) . . . . ?
C32B O4B C33A C34A 120.0(7) . . . . ?
C32B O4B C33A C34B 125(3) . . . . ?
C32B O4B C33B O4A -78.4(8) . . . . ?
C32B O4B C33B C33A -78.7(9) . . . . ?
C32B O4B C33B C34B -81.0(11) . . . . ?
C32B C31 C32A O3A -82(3) . . . . ?
C32B C31 C32A O3B -67(3) . . . . ?
C32B C31 C32A O4A 96(2) . . . . ?
C32B C31 C32A O4B 56(2) . . . . ?
C33A O4A O4B C32A 115.9(4) . . . . ?
C33A O4A O4B C32B 116.1(6) . . . . ?
C33A O4A O4B C33B 0.2(5) . . . . ?
C33A O4A C32A O3A 1.1(14) . . . . ?
C33A O4A C32A O3B -16(2) . . . . ?
C33A O4A C32A O4B -95.5(5) . . . . ?
C33A O4A C32A C31 -176.6(5) . . . . ?
C33A O4A C32B O3A 39.8(15) . . . . ?
C33A O4A C32B O3B 30(3) . . . . ?
C33A O4A C32B O4B -86.0(6) . . . . ?
C33A O4A C32B C31 169.3(6) . . . . ?
C33A O4A C33B O4B -179.7(7) . . . . ?
C33A O4A C33B C34A -13.1(14) . . . . ?
C33A O4A C33B C34B -2.2(7) . . . . ?
C33A O4B C32A O3A -65.0(12) . . . . ?
C33A O4B C32A O3B -79(2) . . . . ?
C33A O4B C32A O4A 43.2(3) . . . . ?
C33A O4B C32A C31 152.9(4) . . . . ?
C33A O4B C32B O3A -28.5(16) . . . . ?
C33A O4B C32B O3B -45(2) . . . . ?
C33A O4B C32B O4A 44.2(4) . . . . ?
C33A O4B C32B C31 132.2(7) . . . . ?
C33A O4B C33B O4A 0.3(6) . . . . ?
C33A O4B C33B C34B -2.4(8) . . . . ?
C33A C33B C34A C34B 1.4(8) . . . . ?
C33A C33B C34B C34A -177(2) . . . . ?
C33A C34A C34B C33B 3.0(17) . . . . ?
C33B O4A O4B C32A 115.7(5) . . . . ?
C33B O4A O4B C32B 115.8(7) . . . . ?
C33B O4A O4B C33A -0.2(5) . . . . ?
C33B O4A C32A O3A 47.8(13) . . . . ?
C33B O4A C32A O3B 31(2) . . . . ?
C33B O4A C32A O4B -48.7(5) . . . . ?
C33B O4A C32A C31 -129.9(5) . . . . ?
C33B O4A C32B O3A 78.9(14) . . . . ?
C33B O4A C32B O3B 69(3) . . . . ?
C33B O4A C32B O4B -46.9(5) . . . . ?
C33B O4A C32B C31 -151.5(7) . . . . ?
C33B O4A C33A O4B 0.3(6) . . . . ?
C33B O4A C33A C34A 4.4(5) . . . . ?
C33B O4B C32A O3A -28.9(14) . . . . ?
C33B O4B C32A O3B -43(2) . . . . ?
C33B O4B C32A O4A 79.2(7) . . . . ?
C33B O4B C32A C31 -171.1(6) . . . . ?
C33B O4B C32B O3A 14.6(18) . . . . ?
C33B O4B C32B O3B -2(3) . . . . ?
C33B O4B C32B O4A 87.3(8) . . . . ?
C33B O4B C32B C31 175.3(8) . . . . ?
C33B O4B C33A O4A -179.6(8) . . . . ?
C33B O4B C33A C34A 4.3(6) . . . . ?
C33B O4B C33A C34B 9(3) . . . . ?
C33B C33A C34A C34B -177(2) . . . . ?
C33B C33A C34B C34A 1.7(10) . . . . ?
C33B C34A C34B C33A -3.0(17) . . . . ?
C34A C33A C33B O4A -171.9(9) . . . . ?
C34A C33A C33B O4B -171.7(11) . . . . ?
C34A C33A C33B C34B 3.1(18) . . . . ?
C34A C33A C34B C33B -1.7(10) . . . . ?
C34A C33B C34B C33A 177(2) . . . . ?
C34B C33A C33B O4A -175.0(17) . . . . ?
C34B C33A C33B O4B -174.8(16) . . . . ?
C34B C33A C33B C34A -3.1(18) . . . . ?
C34B C33A C34A C33B 177(2) . . . . ?
C34B C33B C34A C33A -1.4(8) . . . . ?
C37 C38 C39 C40 0.0(6) . . . . ?
C38 C37 C42 C41 0.4(5) . . . . ?
C38 C39 C40 C41 0.4(5) . . . . ?
C39 C40 C41 C42 -0.4(5) . . . . ?
C40 C41 C42 C37 0.0(5) . . . . ?
C42 C37 C38 C39 -0.4(5) . . . . ?
C43 C37 C38 C39 179.9(4) . . . . ?
C43 C37 C42 C41 -179.9(4) . . . . ?
