#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:34:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179851 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/47/7014737.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_7014737
loop_
_publ_author_name
'Li, Chen-Yu'
'Tsai, Chen-Yen'
'Lin, Chia-Her'
'Ko, Bao-Tsan'
_publ_section_title
;
 Synthesis, structural characterization and reactivity of aluminium
 complexes supported by benzotriazole phenoxide ligands: air-stable
 alumoxane as an efficient catalyst for ring-opening polymerization of
 l-lactide.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1880
_journal_page_last               1887
_journal_paper_doi               10.1039/c0dt01108h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C120 H112 Al2 N12 O5, C7 H8, 0.5(C8)'
_chemical_formula_sum            'C131 H120 Al2 N12 O5'
_chemical_formula_weight         1996.35
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.629(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.7765(8)
_cell_length_b                   22.1620(8)
_cell_length_c                   24.9183(8)
_cell_measurement_reflns_used    9604
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.04
_cell_measurement_theta_min      2.42
_cell_volume                     11100.0(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_sigmaI/netI    0.1265
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            108206
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         1.01
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9844
_exptl_absorpt_correction_T_min  0.9574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       columnar
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1351
_refine_ls_number_reflns         27858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1978
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0550P)²+0.1258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1555
_reflns_number_gt                11320
_reflns_number_total             27858
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01108H.TXT
_cod_data_source_block           yu4_0m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7014737
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.15634(4) 0.70018(3) 0.77854(3) 0.03178(19) Uani 1 1 d . . .
Al2 Al 0.27506(4) 0.80815(4) 0.81754(3) 0.03267(19) Uani 1 1 d . . .
O1 O 0.17460(8) 0.62429(7) 0.77023(6) 0.0396(4) Uani 1 1 d . . .
O2 O 0.07323(8) 0.71762(8) 0.76611(6) 0.0384(4) Uani 1 1 d . . .
O3 O 0.25598(8) 0.88343(7) 0.79409(6) 0.0381(4) Uani 1 1 d . . .
O4 O 0.35687(8) 0.78856(8) 0.86338(6) 0.0392(4) Uani 1 1 d . . .
O5 O 0.21578(8) 0.75415(7) 0.79717(6) 0.0360(4) Uani 1 1 d . . .
N1 N 0.13632(9) 0.71260(9) 0.69171(7) 0.0322(5) Uani 1 1 d . . .
N2 N 0.13881(10) 0.66993(9) 0.65440(7) 0.0330(5) Uani 1 1 d . . .
N3 N 0.13256(11) 0.68988(10) 0.60227(8) 0.0424(6) Uani 1 1 d . . .
N4 N 0.17173(9) 0.68311(9) 0.86388(7) 0.0329(5) Uani 1 1 d . . .
N5 N 0.12477(10) 0.68401(9) 0.88666(7) 0.0348(5) Uani 1 1 d . . .
N6 N 0.14722(11) 0.67572(10) 0.94382(8) 0.0457(6) Uani 1 1 d . . .
N7 N 0.29877(9) 0.79395(9) 0.74572(7) 0.0334(5) Uani 1 1 d . . .
N8 N 0.29895(10) 0.83718(10) 0.70768(8) 0.0353(5) Uani 1 1 d . . .
N9 N 0.30371(11) 0.81664(11) 0.65915(8) 0.0445(6) Uani 1 1 d . . .
N10 N 0.25678(10) 0.82834(9) 0.89107(7) 0.0349(5) Uani 1 1 d . . .
N11 N 0.30176(10) 0.82393(9) 0.94598(8) 0.0358(5) Uani 1 1 d . . .
N12 N 0.27669(11) 0.82818(10) 0.98698(8) 0.0436(6) Uani 1 1 d . . .
C1 C 0.16754(12) 0.58750(12) 0.72591(10) 0.0350(6) Uani 1 1 d . . .
C2 C 0.14946(12) 0.60779(11) 0.66857(9) 0.0336(6) Uani 1 1 d . . .
C3 C 0.14536(13) 0.56894(12) 0.62320(10) 0.0408(7) Uani 1 1 d . . .
H3B H 0.1335 0.5842 0.5858 0.049 Uiso 1 1 calc R . .
C4 C 0.15849(14) 0.50908(13) 0.63298(10) 0.0448(7) Uani 1 1 d . . .
C5 C 0.17528(14) 0.48832(12) 0.69000(11) 0.0475(7) Uani 1 1 d . . .
H5A H 0.1840 0.4474 0.6972 0.057 Uiso 1 1 calc R . .
C6 C 0.17966(13) 0.52494(12) 0.73599(10) 0.0408(7) Uani 1 1 d . . .
C7 C 0.12814(12) 0.76498(12) 0.66107(10) 0.0348(6) Uani 1 1 d . . .
C8 C 0.12410(14) 0.82458(12) 0.67720(11) 0.0488(7) Uani 1 1 d . . .
H8A H 0.1266 0.8348 0.7142 0.059 Uiso 1 1 calc R . .
C9 C 0.11626(16) 0.86701(14) 0.63554(13) 0.0646(9) Uani 1 1 d . . .
H9B H 0.1129 0.9073 0.6444 0.078 Uiso 1 1 calc R . .
C10 C 0.11307(17) 0.85206(15) 0.57944(13) 0.0714(10) Uani 1 1 d . . .
H10A H 0.1075 0.8828 0.5526 0.086 Uiso 1 1 calc R . .
C11 C 0.11782(15) 0.79486(14) 0.56372(11) 0.0565(8) Uani 1 1 d . . .
H11A H 0.1159 0.7854 0.5268 0.068 Uiso 1 1 calc R . .
C12 C 0.12577(13) 0.74997(12) 0.60572(10) 0.0388(6) Uani 1 1 d . . .
C13 C 0.20147(15) 0.49964(13) 0.79771(11) 0.0516(8) Uani 1 1 d . . .
C14 C 0.20640(19) 0.43017(14) 0.79892(13) 0.0819(11) Uani 1 1 d . . .
H14A H 0.1635 0.4133 0.7769 0.123 Uiso 1 1 calc R . .
H14B H 0.2214 0.4163 0.8384 0.123 Uiso 1 1 calc R . .
H14C H 0.2374 0.4177 0.7822 0.123 Uiso 1 1 calc R . .
C15 C 0.27149(16) 0.52428(16) 0.83343(13) 0.0814(11) Uani 1 1 d . . .
H15A H 0.2702 0.5676 0.8336 0.122 Uiso 1 1 calc R . .
H15B H 0.3019 0.5110 0.8164 0.122 Uiso 1 1 calc R . .
H15C H 0.2860 0.5096 0.8726 0.122 Uiso 1 1 calc R . .
C16 C 0.15123(18) 0.51528(13) 0.82464(13) 0.0606(9) Uani 1 1 d . . .
C17 C 0.1707(2) 0.52460(15) 0.88381(15) 0.0912(13) Uani 1 1 d . . .
H17A H 0.2157 0.5255 0.9073 0.109 Uiso 1 1 calc R . .
C18 C 0.1243(3) 0.5326(2) 0.9087(2) 0.130(2) Uani 1 1 d . . .
H18A H 0.1382 0.5373 0.9487 0.157 Uiso 1 1 calc R . .
C19 C 0.0599(3) 0.5334(2) 0.8752(3) 0.139(3) Uani 1 1 d . . .
H19A H 0.0289 0.5392 0.8921 0.166 Uiso 1 1 calc R . .
C20 C 0.0386(3) 0.5260(2) 0.8172(2) 0.153(2) Uani 1 1 d . . .
H20A H -0.0066 0.5278 0.7939 0.184 Uiso 1 1 calc R . .
C21 C 0.0859(2) 0.5156(2) 0.79225(18) 0.1123(16) Uani 1 1 d . . .
H21A H 0.0713 0.5087 0.7525 0.135 Uiso 1 1 calc R . .
C22 C 0.15699(15) 0.46405(12) 0.58571(11) 0.0503(7) Uani 1 1 d . . .
C23 C 0.09771(15) 0.42203(14) 0.57453(13) 0.0685(9) Uani 1 1 d . . .
H23A H 0.1027 0.4015 0.6099 0.103 Uiso 1 1 calc R . .
H23B H 0.0958 0.3930 0.5454 0.103 Uiso 1 1 calc R . .
H23C H 0.0574 0.4452 0.5614 0.103 Uiso 1 1 calc R . .
C24 C 0.14689(18) 0.49569(14) 0.52783(12) 0.0757(10) Uani 1 1 d . . .
H24A H 0.1461 0.4661 0.4995 0.114 Uiso 1 1 calc R . .
H24B H 0.1828 0.5234 0.5337 0.114 Uiso 1 1 calc R . .
H24C H 0.1055 0.5173 0.5143 0.114 Uiso 1 1 calc R . .
C25 C 0.22363(16) 0.43068(14) 0.60719(11) 0.0508(8) Uani 1 1 d . . .
C26 C 0.2823(2) 0.46302(17) 0.62317(16) 0.0826(11) Uani 1 1 d . . .
H26A H 0.2805 0.5049 0.6203 0.099 Uiso 1 1 calc R . .
C27 C 0.3432(2) 0.4347(2) 0.64327(18) 0.1020(14) Uani 1 1 d . . .
H27A H 0.3819 0.4576 0.6539 0.122 Uiso 1 1 calc R . .
C28 C 0.3476(2) 0.3731(2) 0.64781(16) 0.0916(12) Uani 1 1 d . . .
H28A H 0.3888 0.3540 0.6613 0.110 Uiso 1 1 calc R . .
C29 C 0.2909(2) 0.34052(18) 0.63241(16) 0.0857(11) Uani 1 1 d . . .
H29A H 0.2929 0.2987 0.6352 0.103 Uiso 1 1 calc R . .
C30 C 0.22992(18) 0.36927(15) 0.61249(13) 0.0679(9) Uani 1 1 d . . .
H30A H 0.1916 0.3460 0.6023 0.081 Uiso 1 1 calc R . .
C31 C 0.03330(12) 0.71239(11) 0.79518(10) 0.0354(6) Uani 1 1 d . . .
C32 C 0.05616(12) 0.69539(11) 0.85369(9) 0.0348(6) Uani 1 1 d . . .
C33 C 0.01406(12) 0.69109(12) 0.88349(10) 0.0394(7) Uani 1 1 d . . .
H33A H 0.0311 0.6789 0.9222 0.047 Uiso 1 1 calc R . .
C34 C -0.05241(13) 0.70457(12) 0.85659(11) 0.0399(6) Uani 1 1 d . . .
C35 C -0.07565(13) 0.72112(12) 0.79813(11) 0.0437(7) Uani 1 1 d . . .
H35A H -0.1206 0.7301 0.7792 0.052 Uiso 1 1 calc R . .
C36 C -0.03515(12) 0.72489(12) 0.76655(10) 0.0400(6) Uani 1 1 d . . .
C37 C 0.22949(12) 0.67476(11) 0.91080(9) 0.0340(6) Uani 1 1 d . . .
C38 C 0.29523(12) 0.67215(12) 0.91550(10) 0.0417(7) Uani 1 1 d . . .
H38A H 0.3062 0.6753 0.8830 0.050 Uiso 1 1 calc R . .
C39 C 0.34277(13) 0.66479(12) 0.96995(11) 0.0486(7) Uani 1 1 d . . .
H39A H 0.3873 0.6642 0.9748 0.058 Uiso 1 1 calc R . .
C40 C 0.32641(15) 0.65799(13) 1.01931(11) 0.0566(8) Uani 1 1 d . . .
H40A H 0.3604 0.6517 1.0554 0.068 Uiso 1 1 calc R . .
C41 C 0.26302(14) 0.66031(13) 1.01564(10) 0.0535(8) Uani 1 1 d . . .
H41A H 0.2526 0.6561 1.0483 0.064 Uiso 1 1 calc R . .
C42 C 0.21358(13) 0.66941(12) 0.95990(10) 0.0399(7) Uani 1 1 d . . .
C43 C -0.06326(13) 0.74306(13) 0.70247(11) 0.0480(7) Uani 1 1 d . . .
C44 C -0.03463(15) 0.80519(13) 0.69711(12) 0.0666(9) Uani 1 1 d . . .
H44A H 0.0130 0.8029 0.7120 0.100 Uiso 1 1 calc R . .
H44B H -0.0479 0.8344 0.7190 0.100 Uiso 1 1 calc R . .
H44C H -0.0511 0.8170 0.6570 0.100 Uiso 1 1 calc R . .
C45 C -0.13967(14) 0.74973(16) 0.67767(12) 0.0723(10) Uani 1 1 d . . .
H45A H -0.1595 0.7117 0.6802 0.108 Uiso 1 1 calc R . .
H45B H -0.1550 0.7621 0.6377 0.108 Uiso 1 1 calc R . .
H45C H -0.1520 0.7795 0.6997 0.108 Uiso 1 1 calc R . .
C46 C -0.04804(13) 0.69438(15) 0.66610(10) 0.0500(8) Uani 1 1 d . . .
C47 C -0.05089(16) 0.63406(16) 0.67953(12) 0.0666(9) Uani 1 1 d . . .
H47A H -0.0598 0.6241 0.7121 0.080 Uiso 1 1 calc R . .
C48 C -0.04081(18) 0.58792(17) 0.64586(14) 0.0828(11) Uani 1 1 d . . .
H48A H -0.0431 0.5478 0.6558 0.099 Uiso 1 1 calc R . .
C49 C -0.02744(17) 0.6024(2) 0.59769(15) 0.0822(11) Uani 1 1 d . . .
H49A H -0.0198 0.5721 0.5752 0.099 Uiso 1 1 calc R . .
C50 C -0.02554(17) 0.6616(2) 0.58322(13) 0.0811(11) Uani 1 1 d . . .
H50A H -0.0176 0.6714 0.5502 0.097 Uiso 1 1 calc R . .
C51 C -0.03519(15) 0.70716(16) 0.61699(12) 0.0659(9) Uani 1 1 d . . .
H51A H -0.0330 0.7472 0.6066 0.079 Uiso 1 1 calc R . .
C52 C -0.09622(13) 0.70366(12) 0.89234(11) 0.0430(7) Uani 1 1 d . . .
C53 C -0.16934(14) 0.71765(14) 0.85526(13) 0.0622(9) Uani 1 1 d . . .
H53A H -0.1870 0.6870 0.8261 0.093 Uiso 1 1 calc R . .
H53B H -0.1724 0.7562 0.8368 0.093 Uiso 1 1 calc R . .
H53C H -0.1944 0.7185 0.8796 0.093 Uiso 1 1 calc R . .
C54 C -0.07054(15) 0.75368(13) 0.93821(12) 0.0611(9) Uani 1 1 d . . .
H54A H -0.0968 0.7545 0.9616 0.092 Uiso 1 1 calc R . .
H54B H -0.0739 0.7919 0.9192 0.092 Uiso 1 1 calc R . .
H54C H -0.0249 0.7459 0.9626 0.092 Uiso 1 1 calc R . .
C55 C -0.09225(13) 0.64170(13) 0.91974(12) 0.0467(7) Uani 1 1 d . . .
C56 C -0.07120(18) 0.63221(16) 0.97828(14) 0.0784(11) Uani 1 1 d . . .
H56A H -0.0578 0.6650 1.0034 0.094 Uiso 1 1 calc R . .
C57 C -0.0694(2) 0.5750(2) 1.00101(19) 0.1074(15) Uani 1 1 d . . .
H57A H -0.0549 0.5700 1.0410 0.129 Uiso 1 1 calc R . .
C58 C -0.0880(2) 0.5269(2) 0.9663(2) 0.1090(15) Uani 1 1 d . . .
H58A H -0.0861 0.4885 0.9819 0.131 Uiso 1 1 calc R . .
C59 C -0.1099(2) 0.53485(17) 0.9078(2) 0.1077(15) Uani 1 1 d . . .
H59A H -0.1241 0.5018 0.8831 0.129 Uiso 1 1 calc R . .
C60 C -0.11123(18) 0.59183(16) 0.88479(15) 0.0789(11) Uani 1 1 d . . .
H60A H -0.1253 0.5964 0.8447 0.095 Uiso 1 1 calc R . .
C61 C 0.27098(12) 0.92068(12) 0.75878(9) 0.0347(6) Uani 1 1 d . . .
C62 C 0.29397(12) 0.90000(12) 0.71646(9) 0.0350(6) Uani 1 1 d . . .
C63 C 0.31214(13) 0.93907(13) 0.68174(10) 0.0433(7) Uani 1 1 d . . .
H63A H 0.3283 0.9234 0.6551 0.052 Uiso 1 1 calc R . .
C64 C 0.30679(13) 1.00062(13) 0.68596(11) 0.0462(7) Uani 1 1 d . . .
C65 C 0.28209(13) 1.02113(12) 0.72660(11) 0.0463(7) Uani 1 1 d . . .
H65A H 0.2772 1.0625 0.7297 0.056 Uiso 1 1 calc R . .
C66 C 0.26425(12) 0.98349(12) 0.76287(10) 0.0383(6) Uani 1 1 d . . .
C67 C 0.30429(12) 0.74154(12) 0.71974(10) 0.0344(6) Uani 1 1 d . . .
C68 C 0.30571(13) 0.68151(12) 0.73731(11) 0.0430(7) Uani 1 1 d . . .
H68A H 0.3038 0.6715 0.7729 0.052 Uiso 1 1 calc R . .
C69 C 0.31005(14) 0.63824(13) 0.70002(12) 0.0519(8) Uani 1 1 d . . .
H69A H 0.3110 0.5978 0.7104 0.062 Uiso 1 1 calc R . .
C70 C 0.31311(15) 0.65328(14) 0.64570(12) 0.0568(8) Uani 1 1 d . . .
H70A H 0.3164 0.6224 0.6217 0.068 Uiso 1 1 calc R . .
C71 C 0.31135(14) 0.71124(14) 0.62782(11) 0.0540(8) Uani 1 1 d . . .
H71A H 0.3129 0.7208 0.5920 0.065 Uiso 1 1 calc R . .
C72 C 0.30713(12) 0.75622(13) 0.66594(10) 0.0390(7) Uani 1 1 d . . .
C73 C 0.23667(14) 1.00870(12) 0.80653(11) 0.0463(7) Uani 1 1 d . . .
C74 C 0.23273(16) 1.07829(13) 0.80492(12) 0.0637(9) Uani 1 1 d . . .
H74A H 0.2048 1.0913 0.7665 0.096 Uiso 1 1 calc R . .
H74B H 0.2765 1.0948 0.8151 0.096 Uiso 1 1 calc R . .
H74C H 0.2144 1.0921 0.8322 0.096 Uiso 1 1 calc R . .
C75 C 0.16532(15) 0.98512(14) 0.78925(13) 0.0683(9) Uani 1 1 d . . .
H75A H 0.1392 0.9968 0.7499 0.103 Uiso 1 1 calc R . .
H75B H 0.1462 1.0019 0.8148 0.103 Uiso 1 1 calc R . .
H75C H 0.1660 0.9419 0.7922 0.103 Uiso 1 1 calc R . .
C76 C 0.28193(16) 0.99203(12) 0.86924(11) 0.0499(7) Uani 1 1 d . . .
C77 C 0.2583(2) 0.99247(15) 0.91325(14) 0.0812(11) Uani 1 1 d . . .
H77A H 0.2131 0.9986 0.9041 0.097 Uiso 1 1 calc R . .
C78 C 0.2998(3) 0.98400(19) 0.97020(17) 0.1050(15) Uani 1 1 d . . .
H78A H 0.2826 0.9850 0.9990 0.126 Uiso 1 1 calc R . .
C79 C 0.3664(3) 0.97410(17) 0.98512(15) 0.0981(14) Uani 1 1 d . . .
H79A H 0.3946 0.9689 1.0238 0.118 Uiso 1 1 calc R . .
C80 C 0.39087(19) 0.97196(15) 0.94210(14) 0.0844(11) Uani 1 1 d . . .
H80A H 0.4358 0.9644 0.9514 0.101 Uiso 1 1 calc R . .
C81 C 0.34833(17) 0.98111(14) 0.88416(12) 0.0662(9) Uani 1 1 d . . .
H81A H 0.3654 0.9798 0.8553 0.079 Uiso 1 1 calc R . .
C82 C 0.32888(16) 1.04208(14) 0.64723(12) 0.0588(8) Uani 1 1 d . . .
C83 C 0.31164(19) 1.10836(14) 0.65275(16) 0.0953(13) Uani 1 1 d . . .
H83A H 0.3340 1.1213 0.6923 0.143 Uiso 1 1 calc R . .
H83B H 0.2645 1.1123 0.6416 0.143 Uiso 1 1 calc R . .
H83C H 0.3257 1.1329 0.6278 0.143 Uiso 1 1 calc R . .
C84 C 0.29150(17) 1.02367(16) 0.58306(13) 0.0855(12) Uani 1 1 d . . .
H84A H 0.3050 1.0494 0.5586 0.128 Uiso 1 1 calc R . .
H84B H 0.2445 1.0277 0.5728 0.128 Uiso 1 1 calc R . .
H84C H 0.3018 0.9825 0.5779 0.128 Uiso 1 1 calc R . .
C85 C 0.40418(16) 1.03707(13) 0.66656(13) 0.0540(8) Uani 1 1 d . . .
C86 C 0.43575(18) 1.01969(15) 0.63050(14) 0.0737(10) Uani 1 1 d . . .
H86A H 0.4100 1.0095 0.5922 0.088 Uiso 1 1 calc R . .
C87 C 0.5038(2) 1.01693(17) 0.64915(17) 0.0877(12) Uani 1 1 d . . .
H87A H 0.5232 1.0048 0.6236 0.105 Uiso 1 1 calc R . .
C88 C 0.5429(2) 1.03181(17) 0.70474(19) 0.0928(12) Uani 1 1 d . . .
H88A H 0.5890 1.0306 0.7171 0.111 Uiso 1 1 calc R . .
C89 C 0.5138(2) 1.04868(18) 0.74240(16) 0.0943(13) Uani 1 1 d . . .
H89A H 0.5400 1.0585 0.7807 0.113 Uiso 1 1 calc R . .
C90 C 0.44574(19) 1.05099(15) 0.72317(15) 0.0763(10) Uani 1 1 d . . .
H90A H 0.4267 1.0624 0.7492 0.092 Uiso 1 1 calc R . .
C91 C 0.39550(12) 0.79493(11) 0.91958(9) 0.0359(6) Uani 1 1 d . . .
C92 C 0.37072(12) 0.81361(11) 0.96103(9) 0.0348(6) Uani 1 1 d . . .
C93 C 0.41196(13) 0.82077(11) 1.01951(10) 0.0415(7) Uani 1 1 d . . .
H93A H 0.3937 0.8337 1.0457 0.050 Uiso 1 1 calc R . .
C94 C 0.47821(14) 0.80926(12) 1.03889(10) 0.0451(7) Uani 1 1 d . . .
C95 C 0.50322(13) 0.78869(12) 0.99789(10) 0.0465(7) Uani 1 1 d . . .
H95A H 0.5483 0.7796 1.0106 0.056 Uiso 1 1 calc R . .
C96 C 0.46377(12) 0.78133(12) 0.93915(10) 0.0410(7) Uani 1 1 d . . .
C97 C 0.19787(13) 0.83620(11) 0.89701(10) 0.0362(6) Uani 1 1 d . . .
C98 C 0.13264(13) 0.84210(13) 0.85561(11) 0.0481(7) Uani 1 1 d . . .
H98A H 0.1233 0.8417 0.8159 0.058 Uiso 1 1 calc R . .
C99 C 0.08363(14) 0.84842(14) 0.87653(12) 0.0585(8) Uani 1 1 d . . .
H99A H 0.0399 0.8528 0.8504 0.070 Uiso 1 1 calc R . .
C100 C 0.09738(16) 0.84845(14) 0.93673(13) 0.0618(9) Uani 1 1 d . . .
H10B H 0.0622 0.8529 0.9489 0.074 Uiso 1 1 calc R . .
C101 C 0.15934(15) 0.84236(13) 0.97717(12) 0.0538(8) Uani 1 1 d . . .
H10C H 0.1677 0.8423 1.0167 0.065 Uiso 1 1 calc R . .
C102 C 0.21093(14) 0.83613(12) 0.95668(10) 0.0397(6) Uani 1 1 d . . .
C103 C 0.49211(13) 0.75609(13) 0.89572(10) 0.0461(7) Uani 1 1 d . . .
C104 C 0.46147(15) 0.69380(13) 0.87564(12) 0.0619(9) Uani 1 1 d . . .
H10D H 0.4139 0.6974 0.8580 0.093 Uiso 1 1 calc R . .
H10E H 0.4735 0.6672 0.9085 0.093 Uiso 1 1 calc R . .
H10F H 0.4778 0.6778 0.8478 0.093 Uiso 1 1 calc R . .
C105 C 0.56861(14) 0.74803(15) 0.92421(12) 0.0700(10) Uani 1 1 d . . .
H10G H 0.5845 0.7323 0.8960 0.105 Uiso 1 1 calc R . .
H10H H 0.5795 0.7204 0.9562 0.105 Uiso 1 1 calc R . .
H10I H 0.5892 0.7864 0.9380 0.105 Uiso 1 1 calc R . .
C106 C 0.47952(12) 0.80013(15) 0.84508(11) 0.0471(7) Uani 1 1 d . . .
C107 C 0.47659(15) 0.86105(16) 0.85205(13) 0.0653(9) Uani 1 1 d . . .
H10J H 0.4787 0.8761 0.8875 0.078 Uiso 1 1 calc R . .
C108 C 0.47052(16) 0.90122(17) 0.80715(16) 0.0795(11) Uani 1 1 d . . .
H10K H 0.4674 0.9424 0.8126 0.095 Uiso 1 1 calc R . .
C109 C 0.46917(17) 0.8803(2) 0.75534(16) 0.0866(12) Uani 1 1 d . . .
H10L H 0.4665 0.9071 0.7258 0.104 Uiso 1 1 calc R . .
C110 C 0.47169(18) 0.8203(2) 0.74713(14) 0.0872(13) Uani 1 1 d . . .
H11B H 0.4702 0.8059 0.7116 0.105 Uiso 1 1 calc R . .
C111 C 0.47646(15) 0.77984(16) 0.79139(12) 0.0687(10) Uani 1 1 d . . .
H11C H 0.4776 0.7386 0.7848 0.082 Uiso 1 1 calc R . .
C112 C 0.52573(14) 0.81900(14) 1.10233(11) 0.0544(8) Uani 1 1 d . . .
C113 C 0.57410(17) 0.86914(16) 1.10274(13) 0.0903(12) Uani 1 1 d . . .
H11D H 0.5983 0.8572 1.0794 0.135 Uiso 1 1 calc R . .
H11E H 0.6047 0.8762 1.1419 0.135 Uiso 1 1 calc R . .
H11F H 0.5497 0.9054 1.0872 0.135 Uiso 1 1 calc R . .
C114 C 0.48784(16) 0.84015(16) 1.14022(12) 0.0843(12) Uani 1 1 d . . .
H11G H 0.4572 0.8093 1.1409 0.126 Uiso 1 1 calc R . .
H11H H 0.4638 0.8765 1.1241 0.126 Uiso 1 1 calc R . .
H11I H 0.5190 0.8478 1.1791 0.126 Uiso 1 1 calc R . .
C115 C 0.56137(16) 0.76069(17) 1.12957(11) 0.0601(9) Uani 1 1 d . . .
C116 C 0.5296(2) 0.70637(18) 1.11563(14) 0.0814(11) Uani 1 1 d . . .
H11J H 0.4877 0.7050 1.0858 0.098 Uiso 1 1 calc R . .
C117 C 0.5569(3) 0.6535(2) 1.1439(2) 0.1134(16) Uani 1 1 d . . .
H11K H 0.5335 0.6175 1.1331 0.136 Uiso 1 1 calc R . .
C118 C 0.6183(4) 0.6543(3) 1.1877(3) 0.147(3) Uani 1 1 d . . .
H11L H 0.6367 0.6192 1.2080 0.177 Uiso 1 1 calc R . .
C119 C 0.6515(3) 0.7066(3) 1.2008(2) 0.157(3) Uani 1 1 d . . .
H11M H 0.6943 0.7071 1.2293 0.189 Uiso 1 1 calc R . .
C120 C 0.6239(2) 0.7603(2) 1.17291(16) 0.1070(14) Uani 1 1 d . . .
H12B H 0.6478 0.7960 1.1837 0.128 Uiso 1 1 calc R . .
C121 C 0.2567(3) 0.3485(2) 0.46904(18) 0.147(2) Uani 1 1 d . . .
H12A H 0.2828 0.3647 0.4490 0.220 Uiso 1 1 calc R . .
H12C H 0.2750 0.3614 0.5089 0.220 Uiso 1 1 calc R . .
H12D H 0.2117 0.3628 0.4509 0.220 Uiso 1 1 calc R . .
C122 C 0.2573(2) 0.2811(2) 0.46648(14) 0.0819(11) Uani 1 1 d . . .
C123 C 0.29071(18) 0.2526(2) 0.43709(15) 0.0862(12) Uani 1 1 d . . .
H12E H 0.3139 0.2754 0.4198 0.103 Uiso 1 1 calc R . .
C124 C 0.2904(2) 0.1918(3) 0.43292(18) 0.1033(15) Uani 1 1 d . . .
H12F H 0.3130 0.1736 0.4123 0.124 Uiso 1 1 calc R . .
C125 C 0.2578(3) 0.1568(2) 0.4582(2) 0.1176(16) Uani 1 1 d . . .
H12G H 0.2579 0.1149 0.4552 0.141 Uiso 1 1 calc R . .
C126 C 0.2249(3) 0.1848(3) 0.48804(19) 0.1173(16) Uani 1 1 d . . .
H12H H 0.2027 0.1618 0.5061 0.141 Uiso 1 1 calc R . .
C127 C 0.2242(2) 0.2460(2) 0.49171(16) 0.0992(14) Uani 1 1 d . . .
H12I H 0.2009 0.2643 0.5117 0.119 Uiso 1 1 calc R . .
C128 C 0.4056(4) 0.4358(4) -0.0274(3) 0.174(3) Uani 1 1 d . . .
C129 C 0.4526(5) 0.4666(5) -0.0142(3) 0.162(3) Uani 1 1 d . . .
C130 C 0.4366(7) 0.5295(5) -0.0141(5) 0.195(6) Uani 1 1 d . . .
C131 C 0.4860(6) 0.5618(5) 0.0005(4) 0.195(6) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_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
O5 Al1 O2 121.36(9) . . ?
O5 Al1 O1 121.66(9) . . ?
O2 Al1 O1 116.98(9) . . ?
O5 Al1 N1 91.38(8) . . ?
O2 Al1 N1 89.89(7) . . ?
O1 Al1 N1 88.28(8) . . ?
O5 Al1 N4 92.49(8) . . ?
O2 Al1 N4 88.27(7) . . ?
O1 Al1 N4 89.52(8) . . ?
N1 Al1 N4 176.13(9) . . ?
O5 Al2 O4 119.07(9) . . ?
O5 Al2 O3 121.02(9) . . ?
O4 Al2 O3 119.90(9) . . ?
O5 Al2 N10 91.96(8) . . ?
O4 Al2 N10 88.29(8) . . ?
O3 Al2 N10 89.29(8) . . ?
O5 Al2 N7 92.79(8) . . ?
O4 Al2 N7 89.81(8) . . ?
O3 Al2 N7 87.86(8) . . ?
N10 Al2 N7 175.23(9) . . ?
C1 O1 Al1 136.32(15) . . ?
C31 O2 Al1 136.67(15) . . ?
C61 O3 Al2 135.80(15) . . ?
C91 O4 Al2 136.58(15) . . ?
Al2 O5 Al1 178.48(10) . . ?
N2 N1 C7 104.10(17) . . ?
N2 N1 Al1 125.91(15) . . ?
C7 N1 Al1 129.27(16) . . ?
N3 N2 N1 115.26(19) . . ?
N3 N2 C2 120.78(19) . . ?
N1 N2 C2 123.93(18) . . ?
N2 N3 C12 103.84(18) . . ?
N5 N4 C37 103.92(17) . . ?
N5 N4 Al1 125.79(15) . . ?
C37 N4 Al1 129.97(15) . . ?
N6 N5 N4 115.07(19) . . ?
N6 N5 C32 120.97(18) . . ?
N4 N5 C32 123.91(17) . . ?
N5 N6 C42 104.04(18) . . ?
N8 N7 C67 104.35(17) . . ?
N8 N7 Al2 124.69(15) . . ?
C67 N7 Al2 129.80(16) . . ?
N9 N8 N7 114.7(2) . . ?
N9 N8 C62 120.77(19) . . ?
N7 N8 C62 124.56(18) . . ?
N8 N9 C72 104.18(19) . . ?
N11 N10 C97 104.31(17) . . ?
N11 N10 Al2 124.92(15) . . ?
C97 N10 Al2 129.51(15) . . ?
N12 N11 N10 114.9(2) . . ?
N12 N11 C92 120.80(19) . . ?
N10 N11 C92 124.25(17) . . ?
N11 N12 C102 103.87(19) . . ?
O1 C1 C2 123.1(2) . . ?
O1 C1 C6 119.9(2) . . ?
C2 C1 C6 117.1(2) . . ?
C3 C2 C1 122.2(2) . . ?
C3 C2 N2 116.4(2) . . ?
C1 C2 N2 121.3(2) . . ?
C4 C3 C2 120.9(2) . . ?
C4 C3 H3B 119.6 . . ?
C2 C3 H3B 119.6 . . ?
C3 C4 C5 117.2(2) . . ?
C3 C4 C22 123.8(2) . . ?
C5 C4 C22 119.0(2) . . ?
C6 C5 C4 123.9(3) . . ?
C6 C5 H5A 118.1 . . ?
C4 C5 H5A 118.1 . . ?
C5 C6 C1 118.8(2) . . ?
C5 C6 C13 121.0(2) . . ?
C1 C6 C13 120.1(2) . . ?
N1 C7 C8 130.9(2) . . ?
N1 C7 C12 107.3(2) . . ?
C8 C7 C12 121.8(2) . . ?
C9 C8 C7 116.0(2) . . ?
C9 C8 H8A 122.0 . . ?
C7 C8 H8A 122.0 . . ?
C8 C9 C10 122.5(3) . . ?
C8 C9 H9B 118.8 . . ?
C10 C9 H9B 118.8 . . ?
C11 C10 C9 122.0(3) . . ?
C11 C10 H10A 119.0 . . ?
C9 C10 H10A 119.0 . . ?
C10 C11 C12 116.9(3) . . ?
C10 C11 H11A 121.6 . . ?
C12 C11 H11A 121.6 . . ?
N3 C12 C7 109.5(2) . . ?
N3 C12 C11 129.6(2) . . ?
C7 C12 C11 120.8(3) . . ?
C16 C13 C6 111.1(2) . . ?
C16 C13 C15 112.5(3) . . ?
C6 C13 C15 107.8(2) . . ?
C16 C13 C14 105.9(2) . . ?
C6 C13 C14 112.2(2) . . ?
C15 C13 C14 107.3(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 117.4(3) . . ?
C21 C16 C13 120.8(3) . . ?
C17 C16 C13 121.7(3) . . ?
C16 C17 C18 121.3(5) . . ?
C16 C17 H17A 119.4 . . ?
C18 C17 H17A 119.4 . . ?
C19 C18 C17 119.8(5) . . ?
C19 C18 H18A 120.1 . . ?
C17 C18 H18A 120.1 . . ?
C18 C19 C20 121.1(5) . . ?
C18 C19 H19A 119.5 . . ?
C20 C19 H19A 119.5 . . ?
C19 C20 C21 118.9(5) . . ?
C19 C20 H20A 120.5 . . ?
C21 C20 H20A 120.5 . . ?
C16 C21 C20 121.5(4) . . ?
C16 C21 H21A 119.3 . . ?
C20 C21 H21A 119.3 . . ?
C23 C22 C25 113.0(2) . . ?
C23 C22 C4 107.7(2) . . ?
C25 C22 C4 108.0(2) . . ?
C23 C22 C24 107.5(2) . . ?
C25 C22 C24 108.8(2) . . ?
C4 C22 C24 112.1(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 116.1(3) . . ?
C30 C25 C22 124.1(3) . . ?
C26 C25 C22 119.8(3) . . ?
C27 C26 C25 121.5(4) . . ?
C27 C26 H26A 119.3 . . ?
C25 C26 H26A 119.3 . . ?
C28 C27 C26 120.8(4) . . ?
C28 C27 H27A 119.6 . . ?
C26 C27 H27A 119.6 . . ?
C29 C28 C27 118.8(4) . . ?
C29 C28 H28A 120.6 . . ?
C27 C28 H28A 120.6 . . ?
C28 C29 C30 120.1(4) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
C25 C30 C29 122.7(3) . . ?
C25 C30 H30A 118.7 . . ?
C29 C30 H30A 118.7 . . ?
O2 C31 C32 123.0(2) . . ?
O2 C31 C36 119.4(2) . . ?
C32 C31 C36 117.6(2) . . ?
C33 C32 C31 122.2(2) . . ?
C33 C32 N5 116.2(2) . . ?
C31 C32 N5 121.5(2) . . ?
C34 C33 C32 120.9(2) . . ?
C34 C33 H33A 119.6 . . ?
C32 C33 H33A 119.6 . . ?
C33 C34 C35 117.2(2) . . ?
C33 C34 C52 119.2(2) . . ?
C35 C34 C52 123.5(2) . . ?
C36 C35 C34 123.5(2) . . ?
C36 C35 H35A 118.2 . . ?
C34 C35 H35A 118.2 . . ?
C35 C36 C31 118.6(2) . . ?
C35 C36 C43 121.4(2) . . ?
C31 C36 C43 120.1(2) . . ?
N4 C37 C38 131.2(2) . . ?
N4 C37 C42 107.7(2) . . ?
C38 C37 C42 121.0(2) . . ?
C39 C38 C37 116.8(2) . . ?
C39 C38 H38A 121.6 . . ?
C37 C38 H38A 121.6 . . ?
C38 C39 C40 122.0(3) . . ?
C38 C39 H39A 119.0 . . ?
C40 C39 H39A 119.0 . . ?
C41 C40 C39 122.0(2) . . ?
C41 C40 H40A 119.0 . . ?
C39 C40 H40A 119.0 . . ?
C40 C41 C42 116.6(2) . . ?
C40 C41 H41A 121.7 . . ?
C42 C41 H41A 121.7 . . ?
N6 C42 C37 109.2(2) . . ?
N6 C42 C41 129.3(2) . . ?
C37 C42 C41 121.5(2) . . ?
C46 C43 C36 110.1(2) . . ?
C46 C43 C44 113.2(2) . . ?
C36 C43 C44 108.3(2) . . ?
C46 C43 C45 106.1(2) . . ?
C36 C43 C45 112.4(2) . . ?
C44 C43 C45 106.9(2) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 117.0(3) . . ?
C47 C46 C43 119.9(2) . . ?
C51 C46 C43 123.0(3) . . ?
C46 C47 C48 122.1(3) . . ?
C46 C47 H47A 119.0 . . ?
C48 C47 H47A 119.0 . . ?
C49 C48 C47 119.3(4) . . ?
C49 C48 H48A 120.4 . . ?
C47 C48 H48A 120.4 . . ?
C50 C49 C48 119.5(3) . . ?
C50 C49 H49A 120.3 . . ?
C48 C49 H49A 120.3 . . ?
C49 C50 C51 121.0(3) . . ?
C49 C50 H50A 119.5 . . ?
C51 C50 H50A 119.5 . . ?
C50 C51 C46 121.2(3) . . ?
C50 C51 H51A 119.4 . . ?
C46 C51 H51A 119.4 . . ?
C55 C52 C53 108.6(2) . . ?
C55 C52 C54 112.1(2) . . ?
C53 C52 C54 107.4(2) . . ?
C55 C52 C34 109.4(2) . . ?
C53 C52 C34 112.4(2) . . ?
C54 C52 C34 107.0(2) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C60 116.7(3) . . ?
C56 C55 C52 123.8(3) . . ?
C60 C55 C52 119.5(3) . . ?
C55 C56 C57 121.5(4) . . ?
C55 C56 H56A 119.2 . . ?
C57 C56 H56A 119.2 . . ?
C58 C57 C56 120.9(4) . . ?
C58 C57 H57A 119.5 . . ?
C56 C57 H57A 119.5 . . ?
C57 C58 C59 119.0(4) . . ?
C57 C58 H58A 120.5 . . ?
C59 C58 H58A 120.5 . . ?
C58 C59 C60 120.3(4) . . ?
C58 C59 H59A 119.8 . . ?
C60 C59 H59A 119.8 . . ?
C55 C60 C59 121.4(3) . . ?
C55 C60 H60A 119.3 . . ?
C59 C60 H60A 119.3 . . ?
O3 C61 C62 122.7(2) . . ?
O3 C61 C66 120.3(2) . . ?
C62 C61 C66 117.0(2) . . ?
C63 C62 C61 122.3(2) . . ?
C63 C62 N8 117.4(2) . . ?
C61 C62 N8 120.3(2) . . ?
C64 C63 C62 121.2(2) . . ?
C64 C63 H63A 119.4 . . ?
C62 C63 H63A 119.4 . . ?
C63 C64 C65 116.5(2) . . ?
C63 C64 C82 119.2(2) . . ?
C65 C64 C82 124.3(3) . . ?
C66 C65 C64 124.0(3) . . ?
C66 C65 H65A 118.0 . . ?
C64 C65 H65A 118.0 . . ?
C65 C66 C61 118.9(2) . . ?
C65 C66 C73 121.7(2) . . ?
C61 C66 C73 119.4(2) . . ?
N7 C67 C68 131.4(2) . . ?
N7 C67 C72 107.6(2) . . ?
C68 C67 C72 121.1(2) . . ?
C69 C68 C67 117.1(2) . . ?
C69 C68 H68A 121.5 . . ?
C67 C68 H68A 121.5 . . ?
C68 C69 C70 121.7(3) . . ?
C68 C69 H69A 119.2 . . ?
C70 C69 H69A 119.2 . . ?
C71 C70 C69 122.0(3) . . ?
C71 C70 H70A 119.0 . . ?
C69 C70 H70A 119.0 . . ?
C70 C71 C72 116.8(2) . . ?
C70 C71 H71A 121.6 . . ?
C72 C71 H71A 121.6 . . ?
N9 C72 C67 109.2(2) . . ?
N9 C72 C71 129.4(2) . . ?
C67 C72 C71 121.3(3) . . ?
C75 C73 C66 107.9(2) . . ?
C75 C73 C76 112.8(2) . . ?
C66 C73 C76 111.1(2) . . ?
C75 C73 C74 107.0(2) . . ?
C66 C73 C74 112.2(2) . . ?
C76 C73 C74 105.9(2) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C81 C76 C77 117.6(3) . . ?
C81 C76 C73 121.0(2) . . ?
C77 C76 C73 121.1(3) . . ?
C78 C77 C76 121.5(4) . . ?
C78 C77 H77A 119.3 . . ?
C76 C77 H77A 119.3 . . ?
C79 C78 C77 120.8(4) . . ?
C79 C78 H78A 119.6 . . ?
C77 C78 H78A 119.6 . . ?
C78 C79 C80 118.9(4) . . ?
C78 C79 H79A 120.5 . . ?
C80 C79 H79A 120.5 . . ?
C79 C80 C81 120.0(4) . . ?
C79 C80 H80A 120.0 . . ?
C81 C80 H80A 120.0 . . ?
C76 C81 C80 121.1(3) . . ?
C76 C81 H81A 119.4 . . ?
C80 C81 H81A 119.4 . . ?
C85 C82 C83 108.2(3) . . ?
C85 C82 C64 108.4(2) . . ?
C83 C82 C64 111.7(2) . . ?
C85 C82 C84 112.5(2) . . ?
C83 C82 C84 107.2(3) . . ?
C64 C82 C84 108.9(3) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 C90 115.5(3) . . ?
C86 C85 C82 124.0(3) . . ?
C90 C85 C82 120.5(3) . . ?
C87 C86 C85 122.4(3) . . ?
C87 C86 H86A 118.8 . . ?
C85 C86 H86A 118.8 . . ?
C88 C87 C86 120.4(3) . . ?
C88 C87 H87A 119.8 . . ?
C86 C87 H87A 119.8 . . ?
C87 C88 C89 119.4(4) . . ?
C87 C88 H88A 120.3 . . ?
C89 C88 H88A 120.3 . . ?
C88 C89 C90 119.5(4) . . ?
C88 C89 H89A 120.2 . . ?
C90 C89 H89A 120.2 . . ?
C89 C90 C85 122.8(3) . . ?
C89 C90 H90A 118.6 . . ?
C85 C90 H90A 118.6 . . ?
O4 C91 C92 122.6(2) . . ?
O4 C91 C96 119.7(2) . . ?
C92 C91 C96 117.6(2) . . ?
C93 C92 C91 121.9(2) . . ?
C93 C92 N11 116.6(2) . . ?
C91 C92 N11 121.5(2) . . ?
C94 C93 C92 121.2(2) . . ?
C94 C93 H93A 119.4 . . ?
C92 C93 H93A 119.4 . . ?
C93 C94 C95 117.3(2) . . ?
C93 C94 C112 122.9(2) . . ?
C95 C94 C112 119.8(2) . . ?
C96 C95 C94 123.2(2) . . ?
C96 C95 H95A 118.4 . . ?
C94 C95 H95A 118.4 . . ?
C95 C96 C91 118.8(2) . . ?
C95 C96 C103 121.9(2) . . ?
C91 C96 C103 119.3(2) . . ?
N10 C97 C102 107.5(2) . . ?
N10 C97 C98 131.5(2) . . ?
C102 C97 C98 121.0(2) . . ?
C99 C98 C97 116.6(2) . . ?
C99 C98 H98A 121.7 . . ?
C97 C98 H98A 121.7 . . ?
C98 C99 C100 121.9(3) . . ?
C98 C99 H99A 119.0 . . ?
C100 C99 H99A 119.0 . . ?
C101 C100 C99 122.5(3) . . ?
C101 C100 H10B 118.7 . . ?
C99 C100 H10B 118.7 . . ?
C100 C101 C102 116.6(3) . . ?
C100 C101 H10C 121.7 . . ?
C102 C101 H10C 121.7 . . ?
N12 C102 C97 109.4(2) . . ?
N12 C102 C101 129.3(2) . . ?
C97 C102 C101 121.3(3) . . ?
C104 C103 C106 112.8(2) . . ?
C104 C103 C96 108.3(2) . . ?
C106 C103 C96 110.7(2) . . ?
C104 C103 C105 107.6(2) . . ?
C106 C103 C105 105.7(2) . . ?
C96 C103 C105 111.7(2) . . ?
C103 C104 H10D 109.5 . . ?
C103 C104 H10E 109.5 . . ?
H10D C104 H10E 109.5 . . ?
C103 C104 H10F 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C103 C105 H10G 109.5 . . ?
C103 C105 H10H 109.5 . . ?
H10G C105 H10H 109.5 . . ?
C103 C105 H10I 109.5 . . ?
H10G C105 H10I 109.5 . . ?
H10H C105 H10I 109.5 . . ?
C107 C106 C111 117.1(3) . . ?
C107 C106 C103 121.8(2) . . ?
C111 C106 C103 120.9(3) . . ?
C106 C107 C108 121.6(3) . . ?
C106 C107 H10J 119.2 . . ?
C108 C107 H10J 119.2 . . ?
C109 C108 C107 120.2(4) . . ?
C109 C108 H10K 119.9 . . ?
C107 C108 H10K 119.9 . . ?
C110 C109 C108 119.5(4) . . ?
C110 C109 H10L 120.3 . . ?
C108 C109 H10L 120.3 . . ?
C109 C110 C111 120.6(3) . . ?
C109 C110 H11B 119.7 . . ?
C111 C110 H11B 119.7 . . ?
C106 C111 C110 121.0(3) . . ?
C106 C111 H11C 119.5 . . ?
C110 C111 H11C 119.5 . . ?
C115 C112 C113 112.4(3) . . ?
C115 C112 C94 111.4(2) . . ?
C113 C112 C94 107.4(2) . . ?
C115 C112 C114 106.5(2) . . ?
C113 C112 C114 107.7(3) . . ?
C94 C112 C114 111.4(2) . . ?
C112 C113 H11D 109.5 . . ?
C112 C113 H11E 109.5 . . ?
H11D C113 H11E 109.5 . . ?
C112 C113 H11F 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C112 C114 H11G 109.5 . . ?
C112 C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C112 C114 H11I 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C116 C115 C120 116.5(4) . . ?
C116 C115 C112 120.9(3) . . ?
C120 C115 C112 122.4(4) . . ?
C115 C116 C117 122.9(4) . . ?
C115 C116 H11J 118.6 . . ?
C117 C116 H11J 118.6 . . ?
C118 C117 C116 119.7(5) . . ?
C118 C117 H11K 120.1 . . ?
C116 C117 H11K 120.1 . . ?
C119 C118 C117 118.6(6) . . ?
C119 C118 H11L 120.7 . . ?
C117 C118 H11L 120.7 . . ?
C118 C119 C120 121.9(6) . . ?
C118 C119 H11M 119.0 . . ?
C120 C119 H11M 119.0 . . ?
C115 C120 C119 120.4(5) . . ?
C115 C120 H12B 119.8 . . ?
C119 C120 H12B 119.8 . . ?
C122 C121 H12A 109.5 . . ?
C122 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
C122 C121 H12D 109.5 . . ?
H12A C121 H12D 109.5 . . ?
H12C C121 H12D 109.5 . . ?
C127 C122 C123 117.9(4) . . ?
C127 C122 C121 122.2(4) . . ?
C123 C122 C121 119.9(4) . . ?
C124 C123 C122 120.8(4) . . ?
C124 C123 H12E 119.6 . . ?
C122 C123 H12E 119.6 . . ?
C123 C124 C125 121.5(5) . . ?
C123 C124 H12F 119.2 . . ?
C125 C124 H12F 119.2 . . ?
C124 C125 C126 117.9(5) . . ?
C124 C125 H12G 121.0 . . ?
C126 C125 H12G 121.0 . . ?
C127 C126 C125 120.8(5) . . ?
C127 C126 H12H 119.6 . . ?
C125 C126 H12H 119.6 . . ?
C126 C127 C122 121.0(4) . . ?
C126 C127 H12I 119.5 . . ?
C122 C127 H12I 119.5 . . ?
C128 C129 C131 117.4(15) . 3_665 ?
C128 C129 C130 112.3(15) . . ?
C131 C129 C130 130.3(8) 3_665 . ?
C131 C130 C129 112.3(14) . . ?
C130 C131 C129 117.4(14) . 3_665 ?
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 O5 1.6910(17) . ?
Al1 O2 1.7576(17) . ?
Al1 O1 1.7586(18) . ?
Al1 N1 2.0547(18) . ?
Al1 N4 2.0565(18) . ?
Al2 O5 1.6886(17) . ?
Al2 O4 1.7610(17) . ?
Al2 O3 1.7638(18) . ?
Al2 N10 2.0682(18) . ?
Al2 N7 2.0686(18) . ?
O1 C1 1.333(3) . ?
O2 C31 1.334(3) . ?
O3 C61 1.336(3) . ?
O4 C91 1.335(3) . ?
N1 N2 1.342(2) . ?
N1 C7 1.363(3) . ?
N2 N3 1.329(2) . ?
N2 C2 1.418(3) . ?
N3 C12 1.346(3) . ?
N4 N5 1.347(2) . ?
N4 C37 1.361(3) . ?
N5 N6 1.329(2) . ?
N5 C32 1.424(3) . ?
N6 C42 1.350(3) . ?
N7 N8 1.349(2) . ?
N7 C67 1.357(3) . ?
N8 N9 1.333(2) . ?
N8 C62 1.420(3) . ?
N9 C72 1.348(3) . ?
N10 N11 1.345(2) . ?
N10 C97 1.358(3) . ?
N11 N12 1.334(2) . ?
N11 C92 1.419(3) . ?
N12 C102 1.349(3) . ?
C1 C2 1.402(3) . ?
C1 C6 1.416(3) . ?
C2 C3 1.396(3) . ?
C3 C4 1.359(3) . ?
C3 H3B 0.9300 . ?
C4 C5 1.402(3) . ?
C4 C22 1.534(3) . ?
C5 C6 1.377(3) . ?
C5 H5A 0.9300 . ?
C6 C13 1.531(3) . ?
C7 C8 1.393(3) . ?
C7 C12 1.400(3) . ?
C8 C9 1.362(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.412(4) . ?
C9 H9B 0.9300 . ?
C10 C11 1.343(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.406(3) . ?
C11 H11A 0.9300 . ?
C13 C16 1.527(4) . ?
C13 C15 1.540(4) . ?
C13 C14 1.543(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C21 1.339(5) . ?
C16 C17 1.384(4) . ?
C17 C18 1.384(5) . ?
C17 H17A 0.9300 . ?
C18 C19 1.328(7) . ?
C18 H18A 0.9300 . ?
C19 C20 1.348(7) . ?
C19 H19A 0.9300 . ?
C20 C21 1.412(5) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.528(4) . ?
C22 C25 1.530(4) . ?
C22 C24 1.541(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C30 1.369(4) . ?
C25 C26 1.383(4) . ?
C26 C27 1.377(5) . ?
C26 H26A 0.9300 . ?
C27 C28 1.369(5) . ?
C27 H27A 0.9300 . ?
C28 C29 1.352(5) . ?
C28 H28A 0.9300 . ?
C29 C30 1.381(4) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C32 1.399(3) . ?
C31 C36 1.410(3) . ?
C32 C33 1.387(3) . ?
C33 C34 1.374(3) . ?
C33 H33A 0.9300 . ?
C34 C35 1.395(3) . ?
C34 C52 1.536(3) . ?
C35 C36 1.392(3) . ?
C35 H35A 0.9300 . ?
C36 C43 1.528(3) . ?
C37 C38 1.392(3) . ?
C37 C42 1.399(3) . ?
C38 C39 1.363(3) . ?
C38 H38A 0.9300 . ?
C39 C40 1.414(3) . ?
C39 H39A 0.9300 . ?
C40 C41 1.349(4) . ?
C40 H40A 0.9300 . ?
C41 C42 1.406(3) . ?
C41 H41A 0.9300 . ?
C43 C46 1.525(4) . ?
C43 C44 1.538(4) . ?
C43 C45 1.543(4) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.385(4) . ?
C46 C51 1.385(3) . ?
C47 C48 1.393(4) . ?
C47 H47A 0.9300 . ?
C48 C49 1.377(4) . ?
C48 H48A 0.9300 . ?
C49 C50 1.365(5) . ?
C49 H49A 0.9300 . ?
C50 C51 1.382(4) . ?
C50 H50A 0.9300 . ?
C51 H51A 0.9300 . ?
C52 C55 1.521(4) . ?
C52 C53 1.534(4) . ?
C52 C54 1.535(4) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.366(4) . ?
C55 C60 1.369(4) . ?
C56 C57 1.384(5) . ?
C56 H56A 0.9300 . ?
C57 C58 1.333(5) . ?
C57 H57A 0.9300 . ?
C58 C59 1.361(5) . ?
C58 H58A 0.9300 . ?
C59 C60 1.382(5) . ?
C59 H59A 0.9300 . ?
C60 H60A 0.9300 . ?
C61 C62 1.407(3) . ?
C61 C66 1.407(3) . ?
C62 C63 1.385(3) . ?
C63 C64 1.377(3) . ?
C63 H63A 0.9300 . ?
C64 C65 1.393(3) . ?
C64 C82 1.538(3) . ?
C65 C66 1.391(3) . ?
C65 H65A 0.9300 . ?
C66 C73 1.536(3) . ?
C67 C68 1.397(3) . ?
C67 C72 1.404(3) . ?
C68 C69 1.364(3) . ?
C68 H68A 0.9300 . ?
C69 C70 1.420(4) . ?
C69 H69A 0.9300 . ?
C70 C71 1.355(4) . ?
C70 H70A 0.9300 . ?
C71 C72 1.404(3) . ?
C71 H71A 0.9300 . ?
C73 C75 1.535(4) . ?
C73 C76 1.538(4) . ?
C73 C74 1.544(4) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 C81 1.369(4) . ?
C76 C77 1.379(4) . ?
C77 C78 1.371(5) . ?
C77 H77A 0.9300 . ?
C78 C79 1.368(5) . ?
C78 H78A 0.9300 . ?
C79 C80 1.369(5) . ?
C79 H79A 0.9300 . ?
C80 C81 1.398(4) . ?
C80 H80A 0.9300 . ?
C81 H81A 0.9300 . ?
C82 C85 1.525(4) . ?
C82 C83 1.535(4) . ?
C82 C84 1.544(4) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 C86 1.380(4) . ?
C85 C90 1.386(4) . ?
C86 C87 1.373(5) . ?
C86 H86A 0.9300 . ?
C87 C88 1.358(5) . ?
C87 H87A 0.9300 . ?
C88 C89 1.370(5) . ?
C88 H88A 0.9300 . ?
C89 C90 1.373(5) . ?
C89 H89A 0.9300 . ?
C90 H90A 0.9300 . ?
C91 C92 1.400(3) . ?
C91 C96 1.407(3) . ?
C92 C93 1.396(3) . ?
C93 C94 1.358(3) . ?
C93 H93A 0.9300 . ?
C94 C95 1.406(3) . ?
C94 C112 1.535(3) . ?
C95 C96 1.393(3) . ?
C95 H95A 0.9300 . ?
C96 C103 1.542(3) . ?
C97 C102 1.402(3) . ?
C97 C98 1.404(3) . ?
C98 C99 1.363(3) . ?
C98 H98A 0.9300 . ?
C99 C100 1.412(4) . ?
C99 H99A 0.9300 . ?
C100 C101 1.344(4) . ?
C100 H10B 0.9300 . ?
C101 C102 1.408(3) . ?
C101 H10C 0.9300 . ?
C103 C104 1.531(4) . ?
C103 C106 1.534(4) . ?
C103 C105 1.550(4) . ?
C104 H10D 0.9600 . ?
C104 H10E 0.9600 . ?
C104 H10F 0.9600 . ?
C105 H10G 0.9600 . ?
C105 H10H 0.9600 . ?
C105 H10I 0.9600 . ?
C106 C107 1.366(4) . ?
C106 C111 1.389(4) . ?
C107 C108 1.396(4) . ?
C107 H10J 0.9300 . ?
C108 C109 1.361(4) . ?
C108 H10K 0.9300 . ?
C109 C110 1.349(5) . ?
C109 H10L 0.9300 . ?
C110 C111 1.394(4) . ?
C110 H11B 0.9300 . ?
C111 H11C 0.9300 . ?
C112 C115 1.526(4) . ?
C112 C113 1.528(4) . ?
C112 C114 1.546(4) . ?
C113 H11D 0.9600 . ?
C113 H11E 0.9600 . ?
C113 H11F 0.9600 . ?
C114 H11G 0.9600 . ?
C114 H11H 0.9600 . ?
C114 H11I 0.9600 . ?
C115 C116 1.365(4) . ?
C115 C120 1.374(4) . ?
C116 C117 1.378(5) . ?
C116 H11J 0.9300 . ?
C117 C118 1.362(7) . ?
C117 H11K 0.9300 . ?
C118 C119 1.339(8) . ?
C118 H11L 0.9300 . ?
C119 C120 1.392(7) . ?
C119 H11M 0.9300 . ?
C120 H12B 0.9300 . ?
C121 C122 1.496(5) . ?
C121 H12A 0.9600 . ?
C121 H12C 0.9600 . ?
C121 H12D 0.9600 . ?
C122 C127 1.366(5) . ?
C122 C123 1.368(5) . ?
C123 C124 1.351(5) . ?
C123 H12E 0.9300 . ?
C124 C125 1.359(6) . ?
C124 H12F 0.9300 . ?
C125 C126 1.365(6) . ?
C125 H12G 0.9300 . ?
C126 C127 1.360(5) . ?
C126 H12H 0.9300 . ?
C127 H12I 0.9300 . ?
C128 C129 1.167(8) . ?
C129 C131 1.395(14) 3_665 ?
C129 C130 1.439(15) . ?
C130 C131 1.225(16) . ?
C131 C129 1.394(14) 3_665 ?
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
O5 Al1 O1 C1 -101.0(2) . . . . ?
O2 Al1 O1 C1 78.5(2) . . . . ?
N1 Al1 O1 C1 -10.5(2) . . . . ?
N4 Al1 O1 C1 166.4(2) . . . . ?
O5 Al1 O2 C31 -102.2(2) . . . . ?
O1 Al1 O2 C31 78.2(2) . . . . ?
N1 Al1 O2 C31 166.2(2) . . . . ?
N4 Al1 O2 C31 -10.4(2) . . . . ?
O5 Al2 O3 C61 -111.9(2) . . . . ?
O4 Al2 O3 C61 68.6(2) . . . . ?
N10 Al2 O3 C61 156.2(2) . . . . ?
N7 Al2 O3 C61 -19.9(2) . . . . ?
O5 Al2 O4 C91 -103.2(2) . . . . ?
O3 Al2 O4 C91 76.3(2) . . . . ?
N10 Al2 O4 C91 -11.9(2) . . . . ?
N7 Al2 O4 C91 163.7(2) . . . . ?
O4 Al2 O5 Al1 76(5) . . . . ?
O3 Al2 O5 Al1 -103(5) . . . . ?
N10 Al2 O5 Al1 -13(5) . . . . ?
N7 Al2 O5 Al1 168(5) . . . . ?
O2 Al1 O5 Al2 72(5) . . . . ?
O1 Al1 O5 Al2 -108(5) . . . . ?
N1 Al1 O5 Al2 163(5) . . . . ?
N4 Al1 O5 Al2 -17(5) . . . . ?
O5 Al1 N1 N2 123.23(18) . . . . ?
O2 Al1 N1 N2 -115.40(18) . . . . ?
O1 Al1 N1 N2 1.59(18) . . . . ?
N4 Al1 N1 N2 -53.8(14) . . . . ?
O5 Al1 N1 C7 -45.5(2) . . . . ?
O2 Al1 N1 C7 75.9(2) . . . . ?
O1 Al1 N1 C7 -167.1(2) . . . . ?
N4 Al1 N1 C7 137.5(12) . . . . ?
C7 N1 N2 N3 -0.4(3) . . . . ?
Al1 N1 N2 N3 -171.42(15) . . . . ?
C7 N1 N2 C2 177.6(2) . . . . ?
Al1 N1 N2 C2 6.6(3) . . . . ?
N1 N2 N3 C12 0.3(3) . . . . ?
C2 N2 N3 C12 -177.8(2) . . . . ?
O5 Al1 N4 N5 125.75(19) . . . . ?
O2 Al1 N4 N5 4.44(19) . . . . ?
O1 Al1 N4 N5 -112.57(19) . . . . ?
N1 Al1 N4 N5 -57.2(14) . . . . ?
O5 Al1 N4 C37 -46.8(2) . . . . ?
O2 Al1 N4 C37 -168.1(2) . . . . ?
O1 Al1 N4 C37 74.9(2) . . . . ?
N1 Al1 N4 C37 130.3(12) . . . . ?
C37 N4 N5 N6 -1.3(3) . . . . ?
Al1 N4 N5 N6 -175.44(16) . . . . ?
C37 N4 N5 C32 176.1(2) . . . . ?
Al1 N4 N5 C32 2.0(3) . . . . ?
N4 N5 N6 C42 0.5(3) . . . . ?
C32 N5 N6 C42 -177.0(2) . . . . ?
O5 Al2 N7 N8 125.16(18) . . . . ?
O4 Al2 N7 N8 -115.74(18) . . . . ?
O3 Al2 N7 N8 4.19(18) . . . . ?
N10 Al2 N7 N8 -49.2(11) . . . . ?
O5 Al2 N7 C67 -40.5(2) . . . . ?
O4 Al2 N7 C67 78.6(2) . . . . ?
O3 Al2 N7 C67 -161.5(2) . . . . ?
N10 Al2 N7 C67 145.1(10) . . . . ?
C67 N7 N8 N9 0.4(3) . . . . ?
Al2 N7 N8 N9 -168.30(15) . . . . ?
C67 N7 N8 C62 179.9(2) . . . . ?
Al2 N7 N8 C62 11.2(3) . . . . ?
N7 N8 N9 C72 -0.2(3) . . . . ?
C62 N8 N9 C72 -179.7(2) . . . . ?
O5 Al2 N10 N11 119.84(19) . . . . ?
O4 Al2 N10 N11 0.80(19) . . . . ?
O3 Al2 N10 N11 -119.14(19) . . . . ?
N7 Al2 N10 N11 -65.8(11) . . . . ?
O5 Al2 N10 C97 -45.2(2) . . . . ?
O4 Al2 N10 C97 -164.3(2) . . . . ?
O3 Al2 N10 C97 75.8(2) . . . . ?
N7 Al2 N10 C97 129.2(10) . . . . ?
C97 N10 N11 N12 0.1(3) . . . . ?
Al2 N10 N11 N12 -168.03(15) . . . . ?
C97 N10 N11 C92 178.2(2) . . . . ?
Al2 N10 N11 C92 10.0(3) . . . . ?
N10 N11 N12 C102 -0.2(3) . . . . ?
C92 N11 N12 C102 -178.4(2) . . . . ?
Al1 O1 C1 C2 10.6(4) . . . . ?
Al1 O1 C1 C6 -170.56(18) . . . . ?
O1 C1 C2 C3 176.9(2) . . . . ?
C6 C1 C2 C3 -1.9(4) . . . . ?
O1 C1 C2 N2 1.4(4) . . . . ?
C6 C1 C2 N2 -177.5(2) . . . . ?
N3 N2 C2 C3 -7.0(3) . . . . ?
N1 N2 C2 C3 175.1(2) . . . . ?
N3 N2 C2 C1 168.8(2) . . . . ?
N1 N2 C2 C1 -9.1(3) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
N2 C2 C3 C4 176.2(2) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C2 C3 C4 C22 -178.1(2) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C22 C4 C5 C6 178.4(3) . . . . ?
C4 C5 C6 C1 -0.9(4) . . . . ?
C4 C5 C6 C13 -177.1(3) . . . . ?
O1 C1 C6 C5 -176.8(2) . . . . ?
C2 C1 C6 C5 2.1(4) . . . . ?
O1 C1 C6 C13 -0.6(4) . . . . ?
C2 C1 C6 C13 178.3(2) . . . . ?
N2 N1 C7 C8 -177.9(3) . . . . ?
Al1 N1 C7 C8 -7.4(4) . . . . ?
N2 N1 C7 C12 0.4(2) . . . . ?
Al1 N1 C7 C12 170.95(16) . . . . ?
N1 C7 C8 C9 179.5(3) . . . . ?
C12 C7 C8 C9 1.4(4) . . . . ?
C7 C8 C9 C10 -0.7(5) . . . . ?
C8 C9 C10 C11 -0.2(5) . . . . ?
C9 C10 C11 C12 0.4(5) . . . . ?
N2 N3 C12 C7 0.0(3) . . . . ?
N2 N3 C12 C11 179.5(3) . . . . ?
N1 C7 C12 N3 -0.2(3) . . . . ?
C8 C7 C12 N3 178.3(2) . . . . ?
N1 C7 C12 C11 -179.8(2) . . . . ?
C8 C7 C12 C11 -1.3(4) . . . . ?
C10 C11 C12 N3 -179.1(3) . . . . ?
C10 C11 C12 C7 0.4(4) . . . . ?
C5 C6 C13 C16 -127.0(3) . . . . ?
C1 C6 C13 C16 56.8(3) . . . . ?
C5 C6 C13 C15 109.2(3) . . . . ?
C1 C6 C13 C15 -66.9(3) . . . . ?
C5 C6 C13 C14 -8.7(4) . . . . ?
C1 C6 C13 C14 175.2(3) . . . . ?
C6 C13 C16 C21 37.2(4) . . . . ?
C15 C13 C16 C21 158.2(3) . . . . ?
C14 C13 C16 C21 -84.9(4) . . . . ?
C6 C13 C16 C17 -148.4(3) . . . . ?
C15 C13 C16 C17 -27.3(4) . . . . ?
C14 C13 C16 C17 89.6(3) . . . . ?
C21 C16 C17 C18 1.4(5) . . . . ?
C13 C16 C17 C18 -173.2(3) . . . . ?
C16 C17 C18 C19 -2.3(7) . . . . ?
C17 C18 C19 C20 0.7(9) . . . . ?
C18 C19 C20 C21 1.8(9) . . . . ?
C17 C16 C21 C20 1.1(6) . . . . ?
C13 C16 C21 C20 175.8(4) . . . . ?
C19 C20 C21 C16 -2.7(8) . . . . ?
C3 C4 C22 C23 -111.4(3) . . . . ?
C5 C4 C22 C23 69.6(3) . . . . ?
C3 C4 C22 C25 126.4(3) . . . . ?
C5 C4 C22 C25 -52.6(3) . . . . ?
C3 C4 C22 C24 6.6(4) . . . . ?
C5 C4 C22 C24 -172.4(3) . . . . ?
C23 C22 C25 C30 4.0(4) . . . . ?
C4 C22 C25 C30 122.9(3) . . . . ?
C24 C22 C25 C30 -115.3(3) . . . . ?
C23 C22 C25 C26 -175.4(3) . . . . ?
C4 C22 C25 C26 -56.5(3) . . . . ?
C24 C22 C25 C26 65.4(3) . . . . ?
C30 C25 C26 C27 -0.1(5) . . . . ?
C22 C25 C26 C27 179.3(3) . . . . ?
C25 C26 C27 C28 0.3(6) . . . . ?
C26 C27 C28 C29 -0.3(6) . . . . ?
C27 C28 C29 C30 0.0(6) . . . . ?
C26 C25 C30 C29 -0.2(5) . . . . ?
C22 C25 C30 C29 -179.5(3) . . . . ?
C28 C29 C30 C25 0.2(5) . . . . ?
Al1 O2 C31 C32 9.1(4) . . . . ?
Al1 O2 C31 C36 -171.52(18) . . . . ?
O2 C31 C32 C33 179.0(2) . . . . ?
C36 C31 C32 C33 -0.4(4) . . . . ?
O2 C31 C32 N5 1.7(4) . . . . ?
C36 C31 C32 N5 -177.7(2) . . . . ?
N6 N5 C32 C33 -6.4(3) . . . . ?
N4 N5 C32 C33 176.3(2) . . . . ?
N6 N5 C32 C31 171.0(2) . . . . ?
N4 N5 C32 C31 -6.2(4) . . . . ?
C31 C32 C33 C34 -1.2(4) . . . . ?
N5 C32 C33 C34 176.2(2) . . . . ?
C32 C33 C34 C35 1.6(4) . . . . ?
C32 C33 C34 C52 -175.6(2) . . . . ?
C33 C34 C35 C36 -0.4(4) . . . . ?
C52 C34 C35 C36 176.6(3) . . . . ?
C34 C35 C36 C31 -1.2(4) . . . . ?
C34 C35 C36 C43 179.8(2) . . . . ?
O2 C31 C36 C35 -177.9(2) . . . . ?
C32 C31 C36 C35 1.5(4) . . . . ?
O2 C31 C36 C43 1.2(4) . . . . ?
C32 C31 C36 C43 -179.4(2) . . . . ?
N5 N4 C37 C38 -177.4(3) . . . . ?
Al1 N4 C37 C38 -3.6(4) . . . . ?
N5 N4 C37 C42 1.6(3) . . . . ?
Al1 N4 C37 C42 175.32(17) . . . . ?
N4 C37 C38 C39 178.2(3) . . . . ?
C42 C37 C38 C39 -0.6(4) . . . . ?
C37 C38 C39 C40 2.2(4) . . . . ?
C38 C39 C40 C41 -2.2(5) . . . . ?
C39 C40 C41 C42 0.5(5) . . . . ?
N5 N6 C42 C37 0.5(3) . . . . ?
N5 N6 C42 C41 179.1(3) . . . . ?
N4 C37 C42 N6 -1.4(3) . . . . ?
C38 C37 C42 N6 177.7(2) . . . . ?
N4 C37 C42 C41 180.0(2) . . . . ?
C38 C37 C42 C41 -1.0(4) . . . . ?
C40 C41 C42 N6 -177.4(3) . . . . ?
C40 C41 C42 C37 1.0(4) . . . . ?
C35 C36 C43 C46 -123.7(3) . . . . ?
C31 C36 C43 C46 57.3(3) . . . . ?
C35 C36 C43 C44 112.1(3) . . . . ?
C31 C36 C43 C44 -66.9(3) . . . . ?
C35 C36 C43 C45 -5.7(4) . . . . ?
C31 C36 C43 C45 175.3(3) . . . . ?
C36 C43 C46 C47 38.0(3) . . . . ?
C44 C43 C46 C47 159.4(3) . . . . ?
C45 C43 C46 C47 -83.7(3) . . . . ?
C36 C43 C46 C51 -146.1(3) . . . . ?
C44 C43 C46 C51 -24.8(3) . . . . ?
C45 C43 C46 C51 92.1(3) . . . . ?
C51 C46 C47 C48 0.5(4) . . . . ?
C43 C46 C47 C48 176.6(3) . . . . ?
C46 C47 C48 C49 0.1(5) . . . . ?
C47 C48 C49 C50 -1.2(5) . . . . ?
C48 C49 C50 C51 1.6(5) . . . . ?
C49 C50 C51 C46 -0.9(5) . . . . ?
C47 C46 C51 C50 -0.2(4) . . . . ?
C43 C46 C51 C50 -176.1(3) . . . . ?
C33 C34 C52 C55 -57.4(3) . . . . ?
C35 C34 C52 C55 125.6(3) . . . . ?
C33 C34 C52 C53 -178.1(2) . . . . ?
C35 C34 C52 C53 4.9(4) . . . . ?
C33 C34 C52 C54 64.3(3) . . . . ?
C35 C34 C52 C54 -112.7(3) . . . . ?
C53 C52 C55 C56 -115.6(3) . . . . ?
C54 C52 C55 C56 2.9(4) . . . . ?
C34 C52 C55 C56 121.4(3) . . . . ?
C53 C52 C55 C60 63.6(3) . . . . ?
C54 C52 C55 C60 -177.9(3) . . . . ?
C34 C52 C55 C60 -59.3(3) . . . . ?
C60 C55 C56 C57 -0.2(5) . . . . ?
C52 C55 C56 C57 179.1(3) . . . . ?
C55 C56 C57 C58 0.2(7) . . . . ?
C56 C57 C58 C59 -0.9(7) . . . . ?
C57 C58 C59 C60 1.6(7) . . . . ?
C56 C55 C60 C59 0.9(5) . . . . ?
C52 C55 C60 C59 -178.4(3) . . . . ?
C58 C59 C60 C55 -1.6(6) . . . . ?
Al2 O3 C61 C62 19.3(3) . . . . ?
Al2 O3 C61 C66 -160.54(18) . . . . ?
O3 C61 C62 C63 -177.1(2) . . . . ?
C66 C61 C62 C63 2.8(4) . . . . ?
O3 C61 C62 N8 3.2(3) . . . . ?
C66 C61 C62 N8 -176.9(2) . . . . ?
N9 N8 C62 C63 -17.1(3) . . . . ?
N7 N8 C62 C63 163.4(2) . . . . ?
N9 N8 C62 C61 162.5(2) . . . . ?
N7 N8 C62 C61 -16.9(3) . . . . ?
C61 C62 C63 C64 -1.8(4) . . . . ?
N8 C62 C63 C64 177.8(2) . . . . ?
C62 C63 C64 C65 -0.2(4) . . . . ?
C62 C63 C64 C82 178.8(2) . . . . ?
C63 C64 C65 C66 1.2(4) . . . . ?
C82 C64 C65 C66 -177.8(3) . . . . ?
C64 C65 C66 C61 -0.2(4) . . . . ?
C64 C65 C66 C73 -179.4(3) . . . . ?
O3 C61 C66 C65 178.2(2) . . . . ?
C62 C61 C66 C65 -1.7(3) . . . . ?
O3 C61 C66 C73 -2.6(3) . . . . ?
C62 C61 C66 C73 177.5(2) . . . . ?
N8 N7 C67 C68 -178.8(3) . . . . ?
Al2 N7 C67 C68 -10.9(4) . . . . ?
N8 N7 C67 C72 -0.4(2) . . . . ?
Al2 N7 C67 C72 167.51(16) . . . . ?
N7 C67 C68 C69 178.3(2) . . . . ?
C72 C67 C68 C69 0.1(4) . . . . ?
C67 C68 C69 C70 0.1(4) . . . . ?
C68 C69 C70 C71 -0.5(4) . . . . ?
C69 C70 C71 C72 0.7(4) . . . . ?
N8 N9 C72 C67 0.0(3) . . . . ?
N8 N9 C72 C71 178.6(3) . . . . ?
N7 C67 C72 N9 0.3(3) . . . . ?
C68 C67 C72 N9 178.9(2) . . . . ?
N7 C67 C72 C71 -178.5(2) . . . . ?
C68 C67 C72 C71 0.1(4) . . . . ?
C70 C71 C72 N9 -179.0(3) . . . . ?
C70 C71 C72 C67 -0.5(4) . . . . ?
C65 C66 C73 C75 116.9(3) . . . . ?
C61 C66 C73 C75 -62.3(3) . . . . ?
C65 C66 C73 C76 -119.0(3) . . . . ?
C61 C66 C73 C76 61.7(3) . . . . ?
C65 C66 C73 C74 -0.7(4) . . . . ?
C61 C66 C73 C74 -179.9(2) . . . . ?
C75 C73 C76 C81 147.4(3) . . . . ?
C66 C73 C76 C81 26.2(4) . . . . ?
C74 C73 C76 C81 -95.9(3) . . . . ?
C75 C73 C76 C77 -38.0(4) . . . . ?
C66 C73 C76 C77 -159.3(3) . . . . ?
C74 C73 C76 C77 78.7(3) . . . . ?
C81 C76 C77 C78 1.8(5) . . . . ?
C73 C76 C77 C78 -172.9(3) . . . . ?
C76 C77 C78 C79 -0.8(6) . . . . ?
C77 C78 C79 C80 -0.9(7) . . . . ?
C78 C79 C80 C81 1.4(6) . . . . ?
C77 C76 C81 C80 -1.3(5) . . . . ?
C73 C76 C81 C80 173.5(3) . . . . ?
C79 C80 C81 C76 -0.3(5) . . . . ?
C63 C64 C82 C85 -67.7(3) . . . . ?
C65 C64 C82 C85 111.3(3) . . . . ?
C63 C64 C82 C83 173.3(3) . . . . ?
C65 C64 C82 C83 -7.7(4) . . . . ?
C63 C64 C82 C84 55.1(3) . . . . ?
C65 C64 C82 C84 -126.0(3) . . . . ?
C83 C82 C85 C86 -116.5(3) . . . . ?
C64 C82 C85 C86 122.2(3) . . . . ?
C84 C82 C85 C86 1.7(4) . . . . ?
C83 C82 C85 C90 62.7(3) . . . . ?
C64 C82 C85 C90 -58.5(4) . . . . ?
C84 C82 C85 C90 -179.1(3) . . . . ?
C90 C85 C86 C87 -0.7(5) . . . . ?
C82 C85 C86 C87 178.6(3) . . . . ?
C85 C86 C87 C88 -0.3(6) . . . . ?
C86 C87 C88 C89 1.1(6) . . . . ?
C87 C88 C89 C90 -0.8(6) . . . . ?
C88 C89 C90 C85 -0.2(6) . . . . ?
C86 C85 C90 C89 0.9(5) . . . . ?
C82 C85 C90 C89 -178.3(3) . . . . ?
Al2 O4 C91 C92 11.7(4) . . . . ?
Al2 O4 C91 C96 -169.77(19) . . . . ?
O4 C91 C92 C93 -179.2(2) . . . . ?
C96 C91 C92 C93 2.2(4) . . . . ?
O4 C91 C92 N11 3.3(4) . . . . ?
C96 C91 C92 N11 -175.3(2) . . . . ?
N12 N11 C92 C93 -13.0(3) . . . . ?
N10 N11 C92 C93 169.1(2) . . . . ?
N12 N11 C92 C91 164.6(2) . . . . ?
N10 N11 C92 C91 -13.3(4) . . . . ?
C91 C92 C93 C94 -0.7(4) . . . . ?
N11 C92 C93 C94 176.9(2) . . . . ?
C92 C93 C94 C95 -1.3(4) . . . . ?
C92 C93 C94 C112 177.5(3) . . . . ?
C93 C94 C95 C96 1.7(4) . . . . ?
C112 C94 C95 C96 -177.1(3) . . . . ?
C94 C95 C96 C91 -0.1(4) . . . . ?
C94 C95 C96 C103 -177.3(3) . . . . ?
O4 C91 C96 C95 179.6(2) . . . . ?
C92 C91 C96 C95 -1.8(4) . . . . ?
O4 C91 C96 C103 -3.1(4) . . . . ?
C92 C91 C96 C103 175.5(2) . . . . ?
N11 N10 C97 C102 0.0(3) . . . . ?
Al2 N10 C97 C102 167.44(17) . . . . ?
N11 N10 C97 C98 -178.2(3) . . . . ?
Al2 N10 C97 C98 -10.8(4) . . . . ?
N10 C97 C98 C99 178.8(3) . . . . ?
C102 C97 C98 C99 0.8(4) . . . . ?
C97 C98 C99 C100 -0.6(4) . . . . ?
C98 C99 C100 C101 0.1(5) . . . . ?
C99 C100 C101 C102 0.3(5) . . . . ?
N11 N12 C102 C97 0.3(3) . . . . ?
N11 N12 C102 C101 178.8(3) . . . . ?
N10 C97 C102 N12 -0.2(3) . . . . ?
C98 C97 C102 N12 178.2(2) . . . . ?
N10 C97 C102 C101 -178.9(2) . . . . ?
C98 C97 C102 C101 -0.4(4) . . . . ?
C100 C101 C102 N12 -178.5(3) . . . . ?
C100 C101 C102 C97 -0.1(4) . . . . ?
C95 C96 C103 C104 111.7(3) . . . . ?
C91 C96 C103 C104 -65.5(3) . . . . ?
C95 C96 C103 C106 -124.2(3) . . . . ?
C91 C96 C103 C106 58.6(3) . . . . ?
C95 C96 C103 C105 -6.7(4) . . . . ?
C91 C96 C103 C105 176.1(2) . . . . ?
C104 C103 C106 C107 152.1(3) . . . . ?
C96 C103 C106 C107 30.6(4) . . . . ?
C105 C103 C106 C107 -90.6(3) . . . . ?
C104 C103 C106 C111 -33.6(3) . . . . ?
C96 C103 C106 C111 -155.1(2) . . . . ?
C105 C103 C106 C111 83.7(3) . . . . ?
C111 C106 C107 C108 0.2(4) . . . . ?
C103 C106 C107 C108 174.7(3) . . . . ?
C106 C107 C108 C109 -1.8(5) . . . . ?
C107 C108 C109 C110 2.0(5) . . . . ?
C108 C109 C110 C111 -0.8(6) . . . . ?
C107 C106 C111 C110 1.0(4) . . . . ?
C103 C106 C111 C110 -173.5(3) . . . . ?
C109 C110 C111 C106 -0.8(5) . . . . ?
C93 C94 C112 C115 121.5(3) . . . . ?
C95 C94 C112 C115 -59.8(3) . . . . ?
C93 C94 C112 C113 -115.0(3) . . . . ?
C95 C94 C112 C113 63.7(3) . . . . ?
C93 C94 C112 C114 2.7(4) . . . . ?
C95 C94 C112 C114 -178.6(3) . . . . ?
C113 C112 C115 C116 -156.5(3) . . . . ?
C94 C112 C115 C116 -35.9(4) . . . . ?
C114 C112 C115 C116 85.8(3) . . . . ?
C113 C112 C115 C120 29.9(4) . . . . ?
C94 C112 C115 C120 150.5(3) . . . . ?
C114 C112 C115 C120 -87.9(4) . . . . ?
C120 C115 C116 C117 1.7(5) . . . . ?
C112 C115 C116 C117 -172.3(3) . . . . ?
C115 C116 C117 C118 -0.2(6) . . . . ?
C116 C117 C118 C119 -2.2(9) . . . . ?
C117 C118 C119 C120 3.1(10) . . . . ?
C116 C115 C120 C119 -0.8(6) . . . . ?
C112 C115 C120 C119 173.1(4) . . . . ?
C118 C119 C120 C115 -1.6(9) . . . . ?
C127 C122 C123 C124 0.5(6) . . . . ?
C121 C122 C123 C124 -178.2(4) . . . . ?
C122 C123 C124 C125 -0.8(6) . . . . ?
C123 C124 C125 C126 0.2(7) . . . . ?
C124 C125 C126 C127 0.8(7) . . . . ?
C125 C126 C127 C122 -1.1(7) . . . . ?
C123 C122 C127 C126 0.4(6) . . . . ?
C121 C122 C127 C126 179.1(4) . . . . ?
C128 C129 C130 C131 179.1(11) . . . . ?
C131 C129 C130 C131 0(2) 3_665 . . . ?
C129 C130 C131 C129 -0.2(17) . . . 3_665 ?
