#------------------------------------------------------------------------------
#$Date: 2021-04-04 12:58:07 +0300 (Sun, 04 Apr 2021) $
#$Revision: 263582 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/85/4518562.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_4518562
loop_
_publ_author_name
'Gesslbauer, Sami'
'Hutchinson, George'
'White, Andrew J. P.'
'Burés, Jordi'
'Romain, Charles'
_publ_section_title
;
 Chirality-Induced Catalyst Aggregation: Insights into Catalyst Speciation
 and Activity Using Chiral Aluminum Catalysts in Cyclic Ester Ring-Opening
 Polymerization
;
_journal_issue                   7
_journal_name_full               'ACS Catalysis'
_journal_page_first              4084
_journal_page_last               4093
_journal_paper_doi               10.1021/acscatal.0c05245
_journal_volume                  11
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C75 H112 Al2 N4 O6, 2(C6 H6)'
_chemical_formula_sum            'C87 H124 Al2 N4 O6'
_chemical_formula_weight         1375.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 112.131(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.2817(3)
_cell_length_b                   19.6139(2)
_cell_length_c                   16.3139(3)
_cell_measurement_reflns_used    6269
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.4350
_cell_measurement_theta_min      4.1550
_cell_volume                     4233.16(14)
_computing_cell_refinement       'CrysAlisPro, Rigaku OD'
_computing_data_collection       'CrysAlisPro, Rigaku OD'
_computing_data_reduction        'CrysAlisPro, Rigaku OD'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2017)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 10.4115
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Agilent Xcalibur PX Ultra A'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13452
_diffrn_reflns_point_group_measured_fraction_full 0.659
_diffrn_reflns_point_group_measured_fraction_max 0.626
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.434
_diffrn_reflns_theta_min         3.341
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_description       tablets
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details
; 
 Classical Flack method preferred over Parsons because s.u. lower. 
;
_refine_ls_abs_structure_Flack   0.08(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     966
_refine_ls_number_reflns         10672
_refine_ls_number_restraints     386
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0921P)²+0.3599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1582
_reflns_Friedel_coverage         0.280
_reflns_Friedel_fraction_full    0.314
_reflns_Friedel_fraction_max     0.283
_reflns_number_gt                9496
_reflns_number_total             10672
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c05245_si_002.cif
_cod_data_source_block           S_S-2
_cod_depositor_comments
'Adding full bibliography for 4518561--4518563.cif.'
_cod_original_cell_volume        4233.15(13)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4518562
_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. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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 0.11501(7) 0.29870(9) 0.67199(7) 0.0291(2) Uani 1 1 d . . . . .
C1 C 0.0457(3) 0.2614(2) 0.7971(2) 0.0333(7) Uani 1 1 d . . . . .
O1 O 0.0549(2) 0.31493(16) 0.75039(18) 0.0368(6) Uani 1 1 d . . . . .
Al2 Al 0.29243(7) 0.38923(9) 0.73988(7) 0.0313(2) Uani 1 1 d . . . . .
C2 C 0.0020(3) 0.2665(2) 0.8618(2) 0.0386(8) Uani 1 1 d . . . . .
C3 C 0.0011(4) 0.2073(3) 0.9091(3) 0.0489(10) Uani 1 1 d . . . . .
H3A H -0.025382 0.210496 0.954356 0.059 Uiso 1 1 calc R U . . .
C4 C 0.0362(4) 0.1440(3) 0.8948(3) 0.0539(11) Uani 1 1 d D . . . .
C5 C 0.0730(4) 0.1394(3) 0.8270(3) 0.0495(10) Uani 1 1 d . . . . .
H5A H 0.094825 0.096635 0.813296 0.059 Uiso 1 1 calc R U . . .
C6 C 0.0776(3) 0.1970(2) 0.7797(2) 0.0361(8) Uani 1 1 d . . . . .
N7 N 0.1015(2) 0.19683(16) 0.70003(18) 0.0319(6) Uani 1 1 d D . . . .
H7 H 0.0462(5) 0.1859(8) 0.6525(4) 0.037(11) Uiso 1 1 d D . . . .
C8 C 0.1885(3) 0.1600(2) 0.6916(3) 0.0348(8) Uani 1 1 d . . . . .
H8A H 0.252105 0.177320 0.738415 0.042 Uiso 1 1 calc R U . . .
C9 C 0.1882(4) 0.0818(2) 0.6975(3) 0.0485(10) Uani 1 1 d . . . . .
H9AA H 0.191389 0.068006 0.756893 0.058 Uiso 1 1 calc R U . . .
H9BA H 0.124681 0.063767 0.653035 0.058 Uiso 1 1 calc R U . . .
C10 C 0.2780(4) 0.0520(2) 0.6813(3) 0.0540(11) Uani 1 1 d . . . . .
H10A H 0.341229 0.066941 0.729145 0.065 Uiso 1 1 calc R U . . .
H10B H 0.274982 0.001625 0.683469 0.065 Uiso 1 1 calc R U . . .
C11 C 0.2805(5) 0.0730(3) 0.5941(4) 0.0626(14) Uani 1 1 d . . . . .
H11A H 0.221197 0.053829 0.545609 0.075 Uiso 1 1 calc R U . . .
H11B H 0.342302 0.054783 0.588168 0.075 Uiso 1 1 calc R U . . .
C12 C 0.2794(4) 0.1517(3) 0.5862(4) 0.0529(11) Uani 1 1 d . . . . .
H12A H 0.342228 0.170720 0.630728 0.063 Uiso 1 1 calc R U . . .
H12B H 0.276498 0.164903 0.526758 0.063 Uiso 1 1 calc R U . . .
C13 C 0.1891(3) 0.1804(2) 0.6010(3) 0.0362(8) Uani 1 1 d . . . . .
H13A H 0.128012 0.158890 0.555559 0.043 Uiso 1 1 calc R U . . .
N14 N 0.17735(18) 0.25632(14) 0.5863(2) 0.0322(6) Uani 1 1 d D . . . .
H14 H 0.2396(3) 0.2735(5) 0.5982(13) 0.031(10) Uiso 1 1 d D . . . .
C15 C 0.1053(3) 0.2733(2) 0.4981(2) 0.0311(7) Uani 1 1 d . . . . .
C16 C 0.1284(3) 0.2739(2) 0.4225(2) 0.0360(8) Uani 1 1 d . . . . .
H16A H 0.194744 0.263260 0.426256 0.043 Uiso 1 1 calc R U . . .
C17 C 0.0533(3) 0.2904(2) 0.3414(2) 0.0396(8) Uani 1 1 d . . . . .
C18 C -0.0439(3) 0.3034(2) 0.3395(2) 0.0407(8) Uani 1 1 d . . . . .
H18A H -0.095691 0.313318 0.283837 0.049 Uiso 1 1 calc R U . . .
C19 C -0.0696(3) 0.3028(2) 0.4142(3) 0.0380(8) Uani 1 1 d . . . . .
C20 C 0.0092(3) 0.2902(2) 0.4967(2) 0.0328(7) Uani 1 1 d . . . . .
O20 O -0.00338(18) 0.29390(17) 0.57329(17) 0.0341(5) Uani 1 1 d . . . . .
C21 C -0.0470(3) 0.3333(3) 0.8734(3) 0.0430(9) Uani 1 1 d . . . . .
C22 C 0.0268(4) 0.3931(3) 0.8948(4) 0.0593(12) Uani 1 1 d . . . . .
H22A H 0.049553 0.400011 0.845743 0.089 Uiso 1 1 calc R U . . .
H22B H 0.085166 0.383175 0.949026 0.089 Uiso 1 1 calc R U . . .
H22C H -0.007042 0.434421 0.903268 0.089 Uiso 1 1 calc R U . . .
C23 C -0.0890(4) 0.3284(3) 0.9468(4) 0.0601(13) Uani 1 1 d . . . . .
H23A H -0.034798 0.314851 1.002278 0.090 Uiso 1 1 calc R U . . .
H23B H -0.143210 0.294426 0.930595 0.090 Uiso 1 1 calc R U . . .
H23C H -0.115778 0.372908 0.954636 0.090 Uiso 1 1 calc R U . . .
C24 C -0.1365(4) 0.3485(4) 0.7868(4) 0.0625(13) Uani 1 1 d . . . . .
H24A H -0.187477 0.312567 0.775608 0.094 Uiso 1 1 calc R U . . .
H24B H -0.112732 0.350155 0.737755 0.094 Uiso 1 1 calc R U . . .
H24C H -0.166411 0.392553 0.791673 0.094 Uiso 1 1 calc R U . . .
C25 C 0.0257(9) 0.0799(5) 0.9462(7) 0.078(4) Uani 0.750(18) 1 d D U P A 1
C26 C 0.0703(13) 0.0966(6) 1.0443(6) 0.107(5) Uani 0.750(18) 1 d D U P A 1
H26A H 0.141879 0.108496 1.061663 0.160 Uiso 0.750(18) 1 calc R U P A 1
H26B H 0.033869 0.135258 1.056303 0.160 Uiso 0.750(18) 1 calc R U P A 1
H26C H 0.064058 0.056885 1.078306 0.160 Uiso 0.750(18) 1 calc R U P A 1
C27 C -0.0842(9) 0.0616(8) 0.9187(8) 0.111(5) Uani 0.750(18) 1 d D U P A 1
H27A H -0.112419 0.050909 0.855334 0.167 Uiso 0.750(18) 1 calc R U P A 1
H27B H -0.090864 0.021779 0.952391 0.167 Uiso 0.750(18) 1 calc R U P A 1
H27C H -0.121054 0.100152 0.930389 0.167 Uiso 0.750(18) 1 calc R U P A 1
C28 C 0.0826(12) 0.0192(4) 0.9288(9) 0.105(4) Uani 0.750(18) 1 d D U P A 1
H28A H 0.154303 0.030753 0.946574 0.158 Uiso 0.750(18) 1 calc R U P A 1
H28B H 0.075640 -0.020214 0.963044 0.158 Uiso 0.750(18) 1 calc R U P A 1
H28C H 0.054376 0.007965 0.865600 0.158 Uiso 0.750(18) 1 calc R U P A 1
C25' C 0.0350(19) 0.0834(12) 0.9556(17) 0.068(8) Uiso 0.250(18) 1 d D U P A 2
C26' C 0.015(2) 0.105(2) 1.037(2) 0.087(9) Uiso 0.250(18) 1 d D U P A 2
H26D H -0.047451 0.131056 1.018395 0.130 Uiso 0.250(18) 1 calc R U P A 2
H26E H 0.009127 0.064017 1.069015 0.130 Uiso 0.250(18) 1 calc R U P A 2
H26F H 0.071655 0.132748 1.074694 0.130 Uiso 0.250(18) 1 calc R U P A 2
C27' C -0.054(2) 0.041(2) 0.897(2) 0.103(10) Uiso 0.250(18) 1 d D U P A 2
H27D H -0.116195 0.067147 0.881144 0.155 Uiso 0.250(18) 1 calc R U P A 2
H27E H -0.043106 0.027149 0.843627 0.155 Uiso 0.250(18) 1 calc R U P A 2
H27F H -0.059217 -0.000433 0.929705 0.155 Uiso 0.250(18) 1 calc R U P A 2
C28' C 0.131(2) 0.043(2) 0.981(3) 0.102(9) Uiso 0.250(18) 1 d D U P A 2
H28D H 0.142013 0.029494 0.927006 0.153 Uiso 0.250(18) 1 calc R U P A 2
H28E H 0.188108 0.070317 1.018476 0.153 Uiso 0.250(18) 1 calc R U P A 2
H28F H 0.125579 0.001585 1.012797 0.153 Uiso 0.250(18) 1 calc R U P A 2
C29 C 0.0737(4) 0.2953(3) 0.2549(3) 0.0477(9) Uani 1 1 d . . . . .
C30 C 0.1805(5) 0.2752(4) 0.2688(4) 0.0728(16) Uani 1 1 d . . . . .
H30A H 0.193485 0.228727 0.292579 0.109 Uiso 1 1 calc R U . . .
H30B H 0.227865 0.306752 0.310665 0.109 Uiso 1 1 calc R U . . .
H30C H 0.189425 0.276932 0.212163 0.109 Uiso 1 1 calc R U . . .
C31 C -0.0001(5) 0.2473(3) 0.1846(3) 0.0690(15) Uani 1 1 d . . . . .
H31A H -0.069917 0.261144 0.172943 0.103 Uiso 1 1 calc R U . . .
H31B H 0.010157 0.200292 0.206695 0.103 Uiso 1 1 calc R U . . .
H31C H 0.012676 0.250009 0.129771 0.103 Uiso 1 1 calc R U . . .
C32 C 0.0534(5) 0.3678(3) 0.2193(4) 0.0668(14) Uani 1 1 d . . . . .
H32A H 0.095645 0.399633 0.264392 0.100 Uiso 1 1 calc R U . . .
H32B H -0.018016 0.378953 0.204343 0.100 Uiso 1 1 calc R U . . .
H32C H 0.069565 0.371551 0.166148 0.100 Uiso 1 1 calc R U . . .
C33 C -0.1777(3) 0.3168(3) 0.4099(3) 0.0541(12) Uani 1 1 d . . . . .
C34 C -0.2505(4) 0.3299(4) 0.3130(4) 0.079(2) Uani 1 1 d . . . . .
H34A H -0.248962 0.290740 0.276186 0.119 Uiso 1 1 calc R U . . .
H34B H -0.229232 0.370971 0.290582 0.119 Uiso 1 1 calc R U . . .
H34C H -0.319422 0.336158 0.311055 0.119 Uiso 1 1 calc R U . . .
C35 C -0.2156(4) 0.2560(4) 0.4462(4) 0.0712(16) Uani 1 1 d . . . . .
H35A H -0.171686 0.248833 0.508329 0.107 Uiso 1 1 calc R U . . .
H35B H -0.214608 0.215221 0.411843 0.107 Uiso 1 1 calc R U . . .
H35C H -0.284802 0.264728 0.441983 0.107 Uiso 1 1 calc R U . . .
C36 C -0.1782(4) 0.3813(4) 0.4627(4) 0.0692(16) Uani 1 1 d . . . . .
H36A H -0.145894 0.418681 0.443337 0.104 Uiso 1 1 calc R U . . .
H36B H -0.141008 0.372714 0.525899 0.104 Uiso 1 1 calc R U . . .
H36C H -0.248125 0.393834 0.452722 0.104 Uiso 1 1 calc R U . . .
C41 C 0.4087(3) 0.4235(3) 0.6542(3) 0.0418(9) Uani 1 1 d . . . . .
O41 O 0.34153(19) 0.37430(16) 0.65264(18) 0.0373(6) Uani 1 1 d . . . . .
C42 C 0.4881(3) 0.4130(3) 0.6239(3) 0.0504(11) Uani 1 1 d . . . . .
C43 C 0.5537(4) 0.4676(3) 0.6327(3) 0.0612(13) Uani 1 1 d . . . . .
H43A H 0.607758 0.461195 0.613007 0.073 Uiso 1 1 calc R U . . .
C44 C 0.5458(4) 0.5305(3) 0.6680(4) 0.0601(13) Uani 1 1 d D . . . .
C45 C 0.4667(4) 0.5396(3) 0.6969(3) 0.0513(10) Uani 1 1 d . . . . .
H45A H 0.459026 0.581977 0.721891 0.062 Uiso 1 1 calc R U . . .
C46 C 0.3993(3) 0.4873(2) 0.6895(3) 0.0413(9) Uani 1 1 d . . . . .
N47 N 0.3145(2) 0.49183(15) 0.7178(2) 0.0365(7) Uani 1 1 d D . . . .
H47 H 0.2587(4) 0.5086(5) 0.6751(5) 0.060(16) Uiso 1 1 d D . . . .
C48 C 0.3212(3) 0.5344(2) 0.7963(3) 0.0400(8) Uani 1 1 d . . . . .
H48A H 0.389464 0.528365 0.844079 0.048 Uiso 1 1 calc R U . . .
C49 C 0.3019(4) 0.6111(2) 0.7754(3) 0.0543(11) Uani 1 1 d . . . . .
H49A H 0.356810 0.630156 0.759265 0.065 Uiso 1 1 calc R U . . .
H49B H 0.237360 0.617027 0.724170 0.065 Uiso 1 1 calc R U . . .
C50 C 0.2970(5) 0.6495(3) 0.8553(4) 0.0630(13) Uani 1 1 d . . . . .
H50A H 0.363603 0.646467 0.904772 0.076 Uiso 1 1 calc R U . . .
H50B H 0.283131 0.698281 0.839769 0.076 Uiso 1 1 calc R U . . .
C51 C 0.2176(5) 0.6223(3) 0.8853(4) 0.0655(14) Uani 1 1 d . . . . .
H51A H 0.150102 0.628161 0.837856 0.079 Uiso 1 1 calc R U . . .
H51B H 0.218792 0.647652 0.938101 0.079 Uiso 1 1 calc R U . . .
C52 C 0.2377(4) 0.5460(3) 0.9079(3) 0.0511(11) Uani 1 1 d . . . . .
H52A H 0.302806 0.540639 0.958566 0.061 Uiso 1 1 calc R U . . .
H52B H 0.183526 0.527283 0.925394 0.061 Uiso 1 1 calc R U . . .
C53 C 0.2411(3) 0.5062(2) 0.8279(3) 0.0388(8) Uani 1 1 d . . . . .
H53A H 0.174213 0.513253 0.778570 0.047 Uiso 1 1 calc R U . . .
N54 N 0.25484(19) 0.43062(12) 0.8418(2) 0.0344(7) Uani 1 1 d D . . . .
H54 H 0.1995(3) 0.4096(4) 0.8433(6) 0.032(11) Uiso 1 1 d D . . . .
C55 C 0.3381(3) 0.4114(2) 0.9229(3) 0.0361(8) Uani 1 1 d . . . . .
C56 C 0.3316(3) 0.4122(2) 1.0062(3) 0.0403(8) Uani 1 1 d . . . . .
H56A H 0.269305 0.422647 1.011818 0.048 Uiso 1 1 calc R U . . .
C57 C 0.4168(3) 0.3976(3) 1.0805(3) 0.0435(9) Uani 1 1 d . . . . .
C58 C 0.5064(3) 0.3826(3) 1.0677(3) 0.0484(10) Uani 1 1 d . . . . .
H58A H 0.565256 0.373463 1.118697 0.058 Uiso 1 1 calc R U . . .
C59 C 0.5152(3) 0.3801(2) 0.9856(3) 0.0405(9) Uani 1 1 d . . . . .
C60 C 0.4258(3) 0.3915(2) 0.9101(2) 0.0344(7) Uani 1 1 d . . . . .
O60 O 0.42012(18) 0.38543(16) 0.82788(17) 0.0357(5) Uani 1 1 d . . . . .
C61 C 0.5017(4) 0.3442(3) 0.5862(4) 0.0620(14) Uani 1 1 d . . . . .
C62 C 0.5214(5) 0.2886(4) 0.6561(5) 0.0778(17) Uani 1 1 d . . . . .
H62A H 0.466846 0.288640 0.678754 0.117 Uiso 1 1 calc R U . . .
H62B H 0.585999 0.297380 0.704781 0.117 Uiso 1 1 calc R U . . .
H62C H 0.523897 0.244195 0.629546 0.117 Uiso 1 1 calc R U . . .
C63 C 0.4057(4) 0.3277(4) 0.5043(4) 0.0778(19) Uani 1 1 d . . . . .
H63A H 0.398157 0.361155 0.457635 0.117 Uiso 1 1 calc R U . . .
H63B H 0.346361 0.329617 0.520684 0.117 Uiso 1 1 calc R U . . .
H63C H 0.411658 0.281924 0.482797 0.117 Uiso 1 1 calc R U . . .
C64 C 0.5909(5) 0.3443(5) 0.5547(6) 0.089(2) Uani 1 1 d . . . . .
H64A H 0.652086 0.360224 0.602723 0.133 Uiso 1 1 calc R U . . .
H64B H 0.575364 0.374788 0.503627 0.133 Uiso 1 1 calc R U . . .
H64C H 0.601748 0.297980 0.537580 0.133 Uiso 1 1 calc R U . . .
C65 C 0.6224(6) 0.5886(5) 0.6786(6) 0.074(3) Uani 0.790(14) 1 d D U P B 1
C66 C 0.7187(7) 0.5688(6) 0.7584(6) 0.101(4) Uani 0.790(14) 1 d D . P B 1
H66A H 0.702614 0.565003 0.811524 0.152 Uiso 0.790(14) 1 calc R U P B 1
H66B H 0.744051 0.524967 0.746597 0.152 Uiso 0.790(14) 1 calc R U P B 1
H66C H 0.770444 0.603942 0.767520 0.152 Uiso 0.790(14) 1 calc R U P B 1
C67 C 0.6471(7) 0.5944(6) 0.5969(6) 0.094(4) Uani 0.790(14) 1 d D . P B 1
H67A H 0.670916 0.550283 0.584359 0.141 Uiso 0.790(14) 1 calc R U P B 1
H67B H 0.586453 0.608114 0.546645 0.141 Uiso 0.790(14) 1 calc R U P B 1
H67C H 0.700137 0.628753 0.606679 0.141 Uiso 0.790(14) 1 calc R U P B 1
C68 C 0.5853(9) 0.6562(5) 0.6999(10) 0.135(7) Uani 0.790(14) 1 d D . P B 1
H68A H 0.569629 0.651327 0.753160 0.202 Uiso 0.790(14) 1 calc R U P B 1
H68B H 0.637982 0.690831 0.710168 0.202 Uiso 0.790(14) 1 calc R U P B 1
H68C H 0.524298 0.670192 0.650135 0.202 Uiso 0.790(14) 1 calc R U P B 1
C65' C 0.629(3) 0.5841(17) 0.684(2) 0.094(11) Uiso 0.210(14) 1 d D U P B 2
C66' C 0.727(4) 0.565(3) 0.672(4) 0.17(3) Uiso 0.210(14) 1 d D . P B 2
H66D H 0.765269 0.532023 0.717554 0.250 Uiso 0.210(14) 1 calc R U P B 2
H66E H 0.711318 0.544748 0.613305 0.250 Uiso 0.210(14) 1 calc R U P B 2
H66F H 0.768568 0.606011 0.677378 0.250 Uiso 0.210(14) 1 calc R U P B 2
C67' C 0.572(4) 0.635(4) 0.612(3) 0.18(3) Uiso 0.210(14) 1 d D . P B 2
H67D H 0.553364 0.614057 0.554025 0.264 Uiso 0.210(14) 1 calc R U P B 2
H67E H 0.510686 0.649820 0.621045 0.264 Uiso 0.210(14) 1 calc R U P B 2
H67F H 0.614965 0.675093 0.616084 0.264 Uiso 0.210(14) 1 calc R U P B 2
C68' C 0.658(3) 0.618(2) 0.774(2) 0.092(11) Uiso 0.210(14) 1 d D . P B 2
H68D H 0.694949 0.585366 0.820811 0.138 Uiso 0.210(14) 1 calc R U P B 2
H68E H 0.700701 0.657738 0.777651 0.138 Uiso 0.210(14) 1 calc R U P B 2
H68F H 0.596422 0.632465 0.782613 0.138 Uiso 0.210(14) 1 calc R U P B 2
C69 C 0.4142(3) 0.3965(3) 1.1736(3) 0.0545(12) Uani 1 1 d . . . . .
C70 C 0.3110(4) 0.4196(5) 1.1734(4) 0.078(2) Uani 1 1 d . . . . .
H70A H 0.258484 0.387575 1.138416 0.117 Uiso 1 1 calc R U . . .
H70B H 0.295213 0.465273 1.147430 0.117 Uiso 1 1 calc R U . . .
H70C H 0.313555 0.420718 1.234301 0.117 Uiso 1 1 calc R U . . .
C71 C 0.4942(4) 0.4454(4) 1.2344(4) 0.0709(16) Uani 1 1 d . . . . .
H71A H 0.478569 0.492068 1.211932 0.106 Uiso 1 1 calc R U . . .
H71B H 0.560978 0.432411 1.235582 0.106 Uiso 1 1 calc R U . . .
H71C H 0.494171 0.442917 1.294348 0.106 Uiso 1 1 calc R U . . .
C72 C 0.4369(5) 0.3241(4) 1.2118(4) 0.0741(17) Uani 1 1 d . . . . .
H72A H 0.500476 0.308116 1.208686 0.111 Uiso 1 1 calc R U . . .
H72B H 0.381867 0.293482 1.177436 0.111 Uiso 1 1 calc R U . . .
H72C H 0.442818 0.324490 1.273630 0.111 Uiso 1 1 calc R U . . .
C73 C 0.6160(3) 0.3655(3) 0.9745(3) 0.0496(11) Uani 1 1 d . . . . .
C74 C 0.7055(3) 0.3633(4) 1.0646(4) 0.0747(19) Uani 1 1 d . . . . .
H74A H 0.708405 0.406227 1.096231 0.112 Uiso 1 1 calc R U . . .
H74B H 0.768641 0.357063 1.054917 0.112 Uiso 1 1 calc R U . . .
H74C H 0.696265 0.325288 1.099740 0.112 Uiso 1 1 calc R U . . .
C75 C 0.6372(3) 0.4223(3) 0.9192(4) 0.0563(12) Uani 1 1 d . . . . .
H75A H 0.582509 0.423817 0.860697 0.084 Uiso 1 1 calc R U . . .
H75B H 0.701434 0.413179 0.912514 0.084 Uiso 1 1 calc R U . . .
H75C H 0.641263 0.466218 0.949023 0.084 Uiso 1 1 calc R U . . .
C76 C 0.6116(4) 0.2974(3) 0.9288(5) 0.0670(14) Uani 1 1 d . . . . .
H76A H 0.675771 0.289274 0.921714 0.101 Uiso 1 1 calc R U . . .
H76B H 0.556398 0.298119 0.870564 0.101 Uiso 1 1 calc R U . . .
H76C H 0.599632 0.260919 0.964781 0.101 Uiso 1 1 calc R U . . .
O80 O 0.15381(17) 0.38768(15) 0.65838(16) 0.0320(5) Uani 1 1 d . . . . .
C81 C 0.1102(3) 0.4318(2) 0.5833(3) 0.0427(9) Uani 1 1 d . . . . .
H81A H 0.061801 0.405691 0.533367 0.051 Uiso 1 1 calc R U . . .
H81B H 0.164090 0.449408 0.564710 0.051 Uiso 1 1 calc R U . . .
C82 C 0.0556(3) 0.4915(3) 0.6058(3) 0.0503(11) Uani 1 1 d . . . . .
C83 C -0.0054(4) 0.4793(3) 0.6524(4) 0.0603(13) Uani 1 1 d . . . . .
H83A H -0.012901 0.434203 0.670269 0.072 Uiso 1 1 calc R U . . .
C84 C -0.0562(5) 0.5329(4) 0.6732(5) 0.0802(19) Uani 1 1 d . . . . .
H84A H -0.098487 0.523881 0.705094 0.096 Uiso 1 1 calc R U . . .
C85 C -0.0464(6) 0.5970(4) 0.6491(5) 0.088(2) Uani 1 1 d . . . . .
H85A H -0.081888 0.632955 0.663845 0.105 Uiso 1 1 calc R U . . .
C86 C 0.0151(5) 0.6111(3) 0.6031(5) 0.079(2) Uani 1 1 d . . . . .
H86A H 0.023112 0.656710 0.587078 0.094 Uiso 1 1 calc R U . . .
C87 C 0.0652(4) 0.5577(3) 0.5802(4) 0.0655(15) Uani 1 1 d . . . . .
H87A H 0.106068 0.566751 0.546996 0.079 Uiso 1 1 calc R U . . .
O90 O 0.25043(17) 0.30234(12) 0.75607(14) 0.0328(5) Uani 1 1 d D . . . .
H90 H 0.267(2) 0.2830(4) 0.8097(3) 0.064(17) Uiso 1 1 d D . . . .
C101 C 0.4167(6) 0.1878(4) 0.9083(4) 0.086(3) Uani 0.737(9) 1 d G U P C 1
H10C H 0.422443 0.217187 0.864207 0.103 Uiso 0.737(9) 1 calc R U P C 1
C102 C 0.3766(6) 0.2121(3) 0.9682(5) 0.091(3) Uani 0.737(9) 1 d G U P C 1
H10D H 0.354998 0.258193 0.965057 0.109 Uiso 0.737(9) 1 calc R U P C 1
C103 C 0.3681(7) 0.1691(4) 1.0327(5) 0.110(3) Uani 0.737(9) 1 d G U P C 1
H10E H 0.340740 0.185708 1.073693 0.132 Uiso 0.737(9) 1 calc R U P C 1
C104 C 0.3997(7) 0.1016(3) 1.0374(5) 0.101(3) Uani 0.737(9) 1 d G U P C 1
H10F H 0.393927 0.072216 1.081479 0.121 Uiso 0.737(9) 1 calc R U P C 1
C105 C 0.4398(6) 0.0773(3) 0.9775(5) 0.090(3) Uani 0.737(9) 1 d G U P C 1
H10G H 0.461372 0.031209 0.980631 0.108 Uiso 0.737(9) 1 calc R U P C 1
C106 C 0.4482(5) 0.1203(4) 0.9129(4) 0.094(3) Uani 0.737(9) 1 d G U P C 1
H10H H 0.475631 0.103693 0.871994 0.113 Uiso 0.737(9) 1 calc R U P C 1
C111 C 0.4026(17) 0.2129(10) 0.9418(17) 0.079(6) Uiso 0.263(9) 1 d G U P C 2
H11C H 0.434261 0.251032 0.927186 0.095 Uiso 0.263(9) 1 calc R U P C 2
C112 C 0.3271(18) 0.2228(9) 0.9750(16) 0.088(6) Uiso 0.263(9) 1 d G U P C 2
H11D H 0.307164 0.267688 0.982994 0.106 Uiso 0.263(9) 1 calc R U P C 2
C113 C 0.2808(17) 0.1670(12) 0.9963(16) 0.115(7) Uiso 0.263(9) 1 d G U P C 2
H11E H 0.229186 0.173713 1.019000 0.137 Uiso 0.263(9) 1 calc R U P C 2
C114 C 0.3100(18) 0.1012(10) 0.9846(17) 0.111(6) Uiso 0.263(9) 1 d G U P C 2
H11F H 0.278303 0.063083 0.999199 0.133 Uiso 0.263(9) 1 calc R U P C 2
C115 C 0.3855(17) 0.0913(9) 0.9514(15) 0.092(6) Uiso 0.263(9) 1 d G U P C 2
H11G H 0.405400 0.046427 0.943392 0.111 Uiso 0.263(9) 1 calc R U P C 2
C116 C 0.4318(15) 0.1472(12) 0.9300(15) 0.087(5) Uiso 0.263(9) 1 d G U P C 2
H11H H 0.483380 0.140400 0.907385 0.104 Uiso 0.263(9) 1 calc R U P C 2
C121 C 0.2150(10) 0.5130(5) 0.4101(7) 0.147(5) Uani 0.771(10) 1 d G U P D 1
H12C H 0.198942 0.467325 0.419259 0.177 Uiso 0.771(10) 1 calc R U P D 1
C122 C 0.1418(6) 0.5545(6) 0.3506(7) 0.143(5) Uani 0.771(10) 1 d G U P D 1
H12D H 0.075798 0.537205 0.319125 0.172 Uiso 0.771(10) 1 calc R U P D 1
C123 C 0.1652(7) 0.6213(6) 0.3371(6) 0.139(5) Uani 0.771(10) 1 d G U P D 1
H12E H 0.115239 0.649662 0.296486 0.166 Uiso 0.771(10) 1 calc R U P D 1
C124 C 0.2618(9) 0.6466(5) 0.3832(8) 0.153(5) Uani 0.771(10) 1 d G U P D 1
H12F H 0.277825 0.692238 0.373980 0.183 Uiso 0.771(10) 1 calc R U P D 1
C125 C 0.3350(6) 0.6051(7) 0.4427(7) 0.172(6) Uani 0.771(10) 1 d G U P D 1
H12G H 0.400970 0.622359 0.474114 0.207 Uiso 0.771(10) 1 calc R U P D 1
C126 C 0.3115(8) 0.5383(7) 0.4561(6) 0.148(5) Uani 0.771(10) 1 d G U P D 1
H12H H 0.361531 0.509902 0.496754 0.178 Uiso 0.771(10) 1 calc R U P D 1
C131 C 0.191(3) 0.591(2) 0.386(3) 0.145(6) Uiso 0.229(10) 1 d G U P D 2
H13B H 0.130925 0.592706 0.398322 0.173 Uiso 0.229(10) 1 calc R U P D 2
C132 C 0.205(3) 0.636(2) 0.326(3) 0.135(7) Uiso 0.229(10) 1 d G U P D 2
H13C H 0.154505 0.669466 0.297972 0.161 Uiso 0.229(10) 1 calc R U P D 2
C133 C 0.292(3) 0.633(2) 0.308(2) 0.138(9) Uiso 0.229(10) 1 d G U P D 2
H13D H 0.301857 0.664487 0.267453 0.166 Uiso 0.229(10) 1 calc R U P D 2
C134 C 0.366(2) 0.585(2) 0.350(3) 0.163(10) Uiso 0.229(10) 1 d G U P D 2
H13E H 0.425631 0.582749 0.337284 0.195 Uiso 0.229(10) 1 calc R U P D 2
C135 C 0.352(3) 0.539(2) 0.409(3) 0.144(8) Uiso 0.229(10) 1 d G U P D 2
H13F H 0.402054 0.505989 0.437635 0.173 Uiso 0.229(10) 1 calc R U P D 2
C136 C 0.264(3) 0.542(2) 0.427(3) 0.153(7) Uiso 0.229(10) 1 d G U P D 2
H13G H 0.254702 0.510966 0.468155 0.184 Uiso 0.229(10) 1 calc R U P D 2
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 O20 95.89(12) . . ?
O1 Al1 O80 99.20(12) . . ?
O20 Al1 O80 99.15(12) . . ?
O1 Al1 O90 96.15(12) . . ?
O20 Al1 O90 167.88(12) . . ?
O80 Al1 O90 77.56(11) . . ?
O1 Al1 N7 84.58(12) . . ?
O20 Al1 N7 90.71(12) . . ?
O80 Al1 N7 168.97(12) . . ?
O90 Al1 N7 91.77(11) . . ?
O1 Al1 N14 166.64(14) . . ?
O20 Al1 N14 82.96(11) . . ?
O80 Al1 N14 94.12(12) . . ?
O90 Al1 N14 85.63(10) . . ?
N7 Al1 N14 82.13(12) . . ?
O1 Al1 Al2 101.37(10) . . ?
O20 Al1 Al2 137.19(10) . . ?
O80 Al1 Al2 39.72(7) . . ?
O90 Al1 Al2 37.89(8) . . ?
N7 Al1 Al2 129.47(9) . . ?
N14 Al1 Al2 88.19(8) . . ?
O1 C1 C6 118.8(3) . . ?
O1 C1 C2 122.4(3) . . ?
C6 C1 C2 118.7(4) . . ?
C1 O1 Al1 116.1(2) . . ?
O41 Al2 O60 92.44(12) . . ?
O41 Al2 O90 101.68(12) . . ?
O60 Al2 O90 97.44(12) . . ?
O41 Al2 O80 93.21(12) . . ?
O60 Al2 O80 172.98(13) . . ?
O90 Al2 O80 77.33(11) . . ?
O41 Al2 N47 83.88(13) . . ?
O60 Al2 N47 90.22(13) . . ?
O90 Al2 N47 170.28(12) . . ?
O80 Al2 N47 94.52(12) . . ?
O41 Al2 N54 165.18(14) . . ?
O60 Al2 N54 82.64(11) . . ?
O90 Al2 N54 92.84(12) . . ?
O80 Al2 N54 92.86(11) . . ?
N47 Al2 N54 82.17(13) . . ?
O41 Al2 Al1 97.95(9) . . ?
O60 Al2 Al1 136.41(10) . . ?
O90 Al2 Al1 39.02(7) . . ?
O80 Al2 Al1 38.36(8) . . ?
N47 Al2 Al1 132.82(9) . . ?
N54 Al2 Al1 95.20(8) . . ?
C3 C2 C1 116.8(4) . . ?
C3 C2 C21 122.8(4) . . ?
C1 C2 C21 120.2(4) . . ?
C4 C3 C2 124.7(4) . . ?
C3 C4 C5 117.4(4) . . ?
C3 C4 C25 121.2(5) . . ?
C5 C4 C25 121.2(6) . . ?
C3 C4 C25' 118.9(11) . . ?
C5 C4 C25' 123.7(11) . . ?
C6 C5 C4 120.0(4) . . ?
C5 C6 C1 122.2(4) . . ?
C5 C6 N7 124.7(4) . . ?
C1 C6 N7 112.5(3) . . ?
C6 N7 C8 124.4(3) . . ?
C6 N7 Al1 105.4(2) . . ?
C8 N7 Al1 107.3(2) . . ?
N7 C8 C13 105.7(3) . . ?
N7 C8 C9 117.2(4) . . ?
C13 C8 C9 108.8(3) . . ?
C10 C9 C8 110.5(4) . . ?
C11 C10 C9 112.6(4) . . ?
C10 C11 C12 110.5(4) . . ?
C13 C12 C11 110.0(4) . . ?
C12 C13 N14 113.2(3) . . ?
C12 C13 C8 111.8(3) . . ?
N14 C13 C8 111.7(3) . . ?
C15 N14 C13 112.1(3) . . ?
C15 N14 Al1 104.4(2) . . ?
C13 N14 Al1 109.7(2) . . ?
C16 C15 C20 122.7(3) . . ?
C16 C15 N14 124.2(3) . . ?
C20 C15 N14 113.1(3) . . ?
C15 C16 C17 119.3(3) . . ?
C16 C17 C18 117.8(3) . . ?
C16 C17 C29 122.6(4) . . ?
C18 C17 C29 119.5(4) . . ?
C17 C18 C19 124.2(3) . . ?
C18 C19 C20 117.0(3) . . ?
C18 C19 C33 123.0(3) . . ?
C20 C19 C33 120.0(4) . . ?
O20 C20 C15 118.3(3) . . ?
O20 C20 C19 122.9(3) . . ?
C15 C20 C19 118.8(3) . . ?
C20 O20 Al1 114.7(2) . . ?
C22 C21 C2 112.1(3) . . ?
C22 C21 C23 108.0(4) . . ?
C2 C21 C23 112.1(4) . . ?
C22 C21 C24 108.9(5) . . ?
C2 C21 C24 108.2(4) . . ?
C23 C21 C24 107.3(4) . . ?
C27 C25 C26 110.0(8) . . ?
C27 C25 C28 109.0(9) . . ?
C26 C25 C28 108.8(9) . . ?
C27 C25 C4 109.6(8) . . ?
C26 C25 C4 107.9(8) . . ?
C28 C25 C4 111.4(7) . . ?
C28' C25' C26' 111.1(15) . . ?
C28' C25' C27' 109.6(15) . . ?
C26' C25' C27' 108.3(14) . . ?
C28' C25' C4 111(2) . . ?
C26' C25' C4 113(2) . . ?
C27' C25' C4 103(2) . . ?
C30 C29 C32 109.8(5) . . ?
C30 C29 C17 112.0(4) . . ?
C32 C29 C17 109.4(4) . . ?
C30 C29 C31 108.6(5) . . ?
C32 C29 C31 107.9(4) . . ?
C17 C29 C31 109.1(4) . . ?
C35 C33 C36 110.5(5) . . ?
C35 C33 C19 109.9(4) . . ?
C36 C33 C19 109.7(4) . . ?
C35 C33 C34 109.1(5) . . ?
C36 C33 C34 107.0(4) . . ?
C19 C33 C34 110.6(4) . . ?
O41 C41 C46 117.7(3) . . ?
O41 C41 C42 123.1(4) . . ?
C46 C41 C42 119.1(4) . . ?
C41 O41 Al2 110.4(2) . . ?
C43 C42 C41 116.7(5) . . ?
C43 C42 C61 122.5(4) . . ?
C41 C42 C61 120.8(4) . . ?
C44 C43 C42 124.8(4) . . ?
C43 C44 C45 117.3(5) . . ?
C43 C44 C65' 120.0(15) . . ?
C45 C44 C65' 122.3(15) . . ?
C43 C44 C65 122.7(5) . . ?
C45 C44 C65 119.9(6) . . ?
C46 C45 C44 120.3(5) . . ?
C45 C46 C41 121.8(4) . . ?
C45 C46 N47 124.3(4) . . ?
C41 C46 N47 113.9(4) . . ?
C46 N47 C48 120.8(3) . . ?
C46 N47 Al2 101.1(2) . . ?
C48 N47 Al2 110.8(2) . . ?
N47 C48 C53 105.8(3) . . ?
N47 C48 C49 113.9(4) . . ?
C53 C48 C49 109.5(4) . . ?
C50 C49 C48 110.7(4) . . ?
C51 C50 C49 112.7(5) . . ?
C50 C51 C52 109.3(4) . . ?
C53 C52 C51 110.6(4) . . ?
N54 C53 C48 109.7(3) . . ?
N54 C53 C52 114.7(4) . . ?
C48 C53 C52 111.8(4) . . ?
C55 N54 C53 114.1(3) . . ?
C55 N54 Al2 104.8(2) . . ?
C53 N54 Al2 108.7(2) . . ?
C56 C55 C60 122.7(3) . . ?
C56 C55 N54 123.3(3) . . ?
C60 C55 N54 114.0(3) . . ?
C57 C56 C55 119.3(4) . . ?
C56 C57 C58 117.5(4) . . ?
C56 C57 C69 121.9(4) . . ?
C58 C57 C69 120.5(4) . . ?
C59 C58 C57 124.6(4) . . ?
C58 C59 C60 116.8(3) . . ?
C58 C59 C73 123.0(3) . . ?
C60 C59 C73 120.1(4) . . ?
O60 C60 C55 117.5(3) . . ?
O60 C60 C59 124.0(3) . . ?
C55 C60 C59 118.5(3) . . ?
C60 O60 Al2 116.8(2) . . ?
C42 C61 C62 110.2(5) . . ?
C42 C61 C64 112.4(5) . . ?
C62 C61 C64 107.9(5) . . ?
C42 C61 C63 109.1(5) . . ?
C62 C61 C63 110.5(6) . . ?
C64 C61 C63 106.7(5) . . ?
C67 C65 C68 110.8(8) . . ?
C67 C65 C44 110.4(6) . . ?
C68 C65 C44 112.2(6) . . ?
C67 C65 C66 109.4(7) . . ?
C68 C65 C66 107.7(8) . . ?
C44 C65 C66 106.1(7) . . ?
C67' C65' C68' 108.8(17) . . ?
C67' C65' C66' 108.6(17) . . ?
C68' C65' C66' 107.8(16) . . ?
C67' C65' C44 99(4) . . ?
C68' C65' C44 112(3) . . ?
C66' C65' C44 120(4) . . ?
C57 C69 C71 109.9(4) . . ?
C57 C69 C72 109.6(5) . . ?
C71 C69 C72 108.9(5) . . ?
C57 C69 C70 112.0(4) . . ?
C71 C69 C70 107.3(5) . . ?
C72 C69 C70 109.2(5) . . ?
C76 C73 C75 109.3(4) . . ?
C76 C73 C74 108.0(5) . . ?
C75 C73 C74 107.7(4) . . ?
C76 C73 C59 110.6(4) . . ?
C75 C73 C59 109.5(4) . . ?
C74 C73 C59 111.6(4) . . ?
C81 O80 Al1 127.7(2) . . ?
C81 O80 Al2 125.6(2) . . ?
Al1 O80 Al2 101.92(12) . . ?
O80 C81 C82 110.8(3) . . ?
C83 C82 C87 119.0(5) . . ?
C83 C82 C81 119.1(4) . . ?
C87 C82 C81 121.9(5) . . ?
C82 C83 C84 120.1(6) . . ?
C85 C84 C83 121.1(8) . . ?
C84 C85 C86 120.3(6) . . ?
C85 C86 C87 119.3(6) . . ?
C82 C87 C86 120.2(7) . . ?
Al2 O90 Al1 103.09(12) . . ?
C102 C101 C106 120.0 . . ?
C101 C102 C103 120.0 . . ?
C104 C103 C102 120.0 . . ?
C103 C104 C105 120.0 . . ?
C106 C105 C104 120.0 . . ?
C105 C106 C101 120.0 . . ?
C112 C111 C116 120.0 . . ?
C111 C112 C113 120.0 . . ?
C114 C113 C112 120.0 . . ?
C113 C114 C115 120.0 . . ?
C116 C115 C114 120.0 . . ?
C115 C116 C111 120.0 . . ?
C122 C121 C126 120.0 . . ?
C121 C122 C123 120.0 . . ?
C124 C123 C122 120.0 . . ?
C125 C124 C123 120.0 . . ?
C124 C125 C126 120.0 . . ?
C125 C126 C121 120.0 . . ?
C132 C131 C136 120.0 . . ?
C131 C132 C133 120.0 . . ?
C134 C133 C132 120.0 . . ?
C133 C134 C135 120.0 . . ?
C136 C135 C134 120.0 . . ?
C135 C136 C131 120.0 . . ?
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 1.817(3) . ?
Al1 O20 1.846(3) . ?
Al1 O80 1.869(3) . ?
Al1 O90 1.905(2) . ?
Al1 N7 2.075(3) . ?
Al1 N14 2.092(3) . ?
Al1 Al2 2.9471(14) . ?
C1 O1 1.332(5) . ?
C1 C6 1.408(6) . ?
C1 C2 1.417(5) . ?
Al2 O41 1.832(3) . ?
Al2 O60 1.849(3) . ?
Al2 O90 1.858(3) . ?
Al2 O80 1.925(2) . ?
Al2 N47 2.089(4) . ?
Al2 N54 2.094(3) . ?
C2 C3 1.398(7) . ?
C2 C21 1.530(6) . ?
C3 C4 1.391(7) . ?
C4 C5 1.394(7) . ?
C4 C25 1.550(9) . ?
C4 C25' 1.554(19) . ?
C5 C6 1.385(6) . ?
C6 N7 1.462(5) . ?
N7 C8 1.488(5) . ?
C8 C13 1.535(6) . ?
C8 C9 1.536(6) . ?
C9 C10 1.521(7) . ?
C10 C11 1.495(8) . ?
C11 C12 1.548(7) . ?
C12 C13 1.507(6) . ?
C13 N14 1.508(5) . ?
N14 C15 1.458(4) . ?
C15 C16 1.391(5) . ?
C15 C20 1.403(5) . ?
C16 C17 1.391(5) . ?
C17 C18 1.399(6) . ?
C17 C29 1.548(5) . ?
C18 C19 1.401(6) . ?
C19 C20 1.413(5) . ?
C19 C33 1.543(6) . ?
C20 O20 1.331(5) . ?
C21 C22 1.527(7) . ?
C21 C23 1.531(6) . ?
C21 C24 1.536(6) . ?
C25 C27 1.505(12) . ?
C25 C26 1.519(11) . ?
C25 C28 1.528(12) . ?
C25' C28' 1.505(17) . ?
C25' C26' 1.508(17) . ?
C25' C27' 1.520(17) . ?
C29 C30 1.508(7) . ?
C29 C32 1.523(7) . ?
C29 C31 1.550(7) . ?
C33 C35 1.518(9) . ?
C33 C36 1.533(7) . ?
C33 C34 1.551(7) . ?
C41 O41 1.354(5) . ?
C41 C46 1.405(7) . ?
C41 C42 1.410(6) . ?
C42 C43 1.396(8) . ?
C42 C61 1.525(8) . ?
C43 C44 1.383(9) . ?
C44 C45 1.390(7) . ?
C44 C65' 1.54(2) . ?
C44 C65 1.542(8) . ?
C45 C46 1.381(6) . ?
C46 N47 1.453(5) . ?
N47 C48 1.501(5) . ?
C48 C53 1.525(6) . ?
C48 C49 1.543(6) . ?
C49 C50 1.531(7) . ?
C50 C51 1.493(9) . ?
C51 C52 1.541(7) . ?
C52 C53 1.536(6) . ?
C53 N54 1.502(5) . ?
N54 C55 1.457(5) . ?
C55 C56 1.396(6) . ?
C55 C60 1.400(5) . ?
C56 C57 1.387(6) . ?
C57 C58 1.404(6) . ?
C57 C69 1.533(6) . ?
C58 C59 1.393(6) . ?
C59 C60 1.419(5) . ?
C59 C73 1.543(6) . ?
C60 O60 1.319(5) . ?
C61 C62 1.525(10) . ?
C61 C64 1.543(7) . ?
C61 C63 1.545(8) . ?
C65 C67 1.507(10) . ?
C65 C68 1.516(12) . ?
C65 C66 1.544(12) . ?
C65' C67' 1.525(18) . ?
C65' C68' 1.527(18) . ?
C65' C66' 1.530(18) . ?
C69 C71 1.535(8) . ?
C69 C72 1.535(9) . ?
C69 C70 1.541(7) . ?
C73 C76 1.520(9) . ?
C73 C75 1.534(7) . ?
C73 C74 1.542(6) . ?
O80 C81 1.436(5) . ?
C81 C82 1.525(6) . ?
C82 C83 1.376(8) . ?
C82 C87 1.387(8) . ?
C83 C84 1.389(8) . ?
C84 C85 1.342(12) . ?
C85 C86 1.382(12) . ?
C86 C87 1.398(9) . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C102 C103 1.3900 . ?
C103 C104 1.3900 . ?
C104 C105 1.3900 . ?
C105 C106 1.3900 . ?
C111 C112 1.3900 . ?
C111 C116 1.3900 . ?
C112 C113 1.3900 . ?
C113 C114 1.3900 . ?
C114 C115 1.3900 . ?
C115 C116 1.3900 . ?
C121 C122 1.3900 . ?
C121 C126 1.3900 . ?
C122 C123 1.3900 . ?
C123 C124 1.3900 . ?
C124 C125 1.3900 . ?
C125 C126 1.3900 . ?
C131 C132 1.3900 . ?
C131 C136 1.3900 . ?
C132 C133 1.3900 . ?
C133 C134 1.3900 . ?
C134 C135 1.3900 . ?
C135 C136 1.3900 . ?
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
N14 H14 O41 0.9000(2) 2.418(10) 3.180(4) 142.5(12) . yes
