#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:14:44 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302624 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/51/1575114.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_1575114
loop_
_publ_author_name
'Sharma, Vivek'
'Chetia, Anupam'
'Majumder, Moumita'
'Lama, Prem'
'Sahu, Satyajit'
'Metre, Ramesh K.'
_publ_section_title
;
 Dinuclear aluminum complex as an active material for RRAM switching
 devices.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12567
_journal_page_last               12578
_journal_paper_doi               10.1039/d5dt01524c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C99 H147 Al2 Cl3 N6 O14'
_chemical_formula_weight         1805.53
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2025-02-22 deposited with the CCDC.	2025-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                93.121(3)
_cell_angle_beta                 98.030(2)
_cell_angle_gamma                106.488(3)
_cell_formula_units_Z            2
_cell_length_a                   16.9763(14)
_cell_length_b                   18.1646(18)
_cell_length_c                   19.4830(15)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.29
_cell_volume                     5676.3(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-III detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35913
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.122
_exptl_absorpt_coefficient_mu    0.151
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.7453
_exptl_transmission_factor_min   0.6520
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1238
_refine_ls_number_reflns         20726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0966
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1106P)²+18.5738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2350
_refine_ls_wR_factor_ref         0.2693
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14523
_reflns_number_total             20726
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01524c2.cif
_cod_data_source_block           VS196_sq
_cod_depositor_comments          'Adding full bibliography for 1575114.cif.'
_cod_database_code               1575114
_shelx_shelxl_version_number     2019/2
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.959
_shelx_estimated_absorpt_t_max   0.970
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.25031(9) 0.11637(8) 0.64560(6) 0.0548(4) Uani 1 1 d . . . . .
Cl2 Cl 0.12191(9) -0.02598(8) 0.59301(7) 0.0595(4) Uani 1 1 d . . . . .
Cl3 Cl 0.14922(15) 0.02858(10) 0.73791(8) 0.0953(7) Uani 1 1 d . . . . .
Al02 Al 0.45111(10) 0.22793(8) 0.56493(6) 0.0369(3) Uani 1 1 d . . . . .
Al04 Al 0.06371(8) 0.43757(11) 0.85314(6) 0.0458(4) Uani 1 1 d . . . . .
O1 O 0.2145(3) 0.0881(2) 0.47154(17) 0.0799(16) Uani 1 1 d . . . . .
H1 H 0.241926 0.097531 0.512019 0.120 Uiso 1 1 calc R U . . .
O2 O 0.3722(3) 0.14103(18) 0.51962(15) 0.0590(11) Uani 1 1 d . . . . .
O3 O 0.42441(19) 0.29441(16) 0.50224(14) 0.0311(6) Uani 1 1 d . . . . .
O4 O 0.39256(18) 0.27441(16) 0.62348(14) 0.0297(6) Uani 1 1 d . . . . .
O5 O 0.4743(2) 0.17068(18) 0.63743(14) 0.0460(9) Uani 1 1 d . . . . .
O6 O 0.4246(3) 0.07603(19) 0.73022(16) 0.0570(11) Uani 1 1 d . . . . .
H6 H 0.426071 0.068409 0.687577 0.085 Uiso 1 1 calc R U . . .
O7 O 0.2725(2) 0.43249(17) 1.01154(17) 0.0439(8) Uani 1 1 d . . . . .
H7 H 0.249391 0.466117 0.999710 0.066 Uiso 1 1 calc R U . . .
O8 O 0.13179(19) 0.4243(2) 0.93245(15) 0.0440(9) Uani 1 1 d . . . . .
O9 O 0.11051(17) 0.3754(2) 0.79963(14) 0.0367(7) Uani 1 1 d . . . . .
O10 O 0.0006(2) 0.4406(3) 0.76818(15) 0.0631(13) Uani 1 1 d . . . . .
O11 O 0.1367(2) 0.5347(2) 0.85576(15) 0.0409(8) Uani 1 1 d . . . . .
O13 O 0.3009(2) 0.4800(2) 0.84945(18) 0.0506(9) Uani 1 1 d . . . . .
H13 H 0.262142 0.469733 0.873145 0.076 Uiso 1 1 calc R U . . .
O14 O 0.2361(2) 0.5793(2) 0.9877(2) 0.0543(10) Uani 1 1 d . . . . .
H14 H 0.204233 0.560689 0.949938 0.081 Uiso 1 1 calc R U . . .
N1 N 0.5260(3) 0.2084(2) 0.49761(19) 0.0500(12) Uani 1 1 d . . . . .
N2 N 0.5614(2) 0.3041(2) 0.60722(17) 0.0360(9) Uani 1 1 d . . . . .
N3 N 0.35331(19) 0.31791(19) 0.73741(17) 0.0261(7) Uani 1 1 d . . . . .
H3 H 0.375085 0.287278 0.714886 0.031 Uiso 1 1 calc R U . . .
N4 N 0.1861(2) 0.2783(2) 0.77620(18) 0.0331(8) Uani 1 1 d . . . . .
H4 H 0.171704 0.309161 0.805115 0.040 Uiso 1 1 calc R U . . .
N5 N -0.0194(3) 0.3443(4) 0.8792(2) 0.076(2) Uani 1 1 d . . . . .
N6 N -0.0118(3) 0.4890(5) 0.8941(2) 0.079(2) Uani 1 1 d . . . . .
C1 C 0.1455(5) 0.0633(3) 0.3235(3) 0.083(3) Uani 1 1 d . . . . .
C2 C 0.1058(4) 0.1214(4) 0.3528(3) 0.082(3) Uani 1 1 d . . . . .
H2A H 0.046309 0.106204 0.333495 0.124 Uiso 1 1 calc R U . . .
H2B H 0.132832 0.172851 0.339995 0.124 Uiso 1 1 calc R U . . .
H2C H 0.112651 0.122338 0.403641 0.124 Uiso 1 1 calc R U . . .
C3 C 0.1020(7) -0.0177(4) 0.3430(3) 0.125(4) Uani 1 1 d . . . . .
H3A H 0.109700 -0.017460 0.393773 0.187 Uiso 1 1 calc R U . . .
H3B H 0.126134 -0.055276 0.323056 0.187 Uiso 1 1 calc R U . . .
H3C H 0.042360 -0.031726 0.324439 0.187 Uiso 1 1 calc R U . . .
C4 C 0.1289(5) 0.0621(4) 0.2433(3) 0.087(3) Uani 1 1 d . . . . .
H4A H 0.068789 0.048595 0.227096 0.130 Uiso 1 1 calc R U . . .
H4B H 0.151143 0.023651 0.222205 0.130 Uiso 1 1 calc R U . . .
H4C H 0.156175 0.113105 0.229831 0.130 Uiso 1 1 calc R U . . .
C5 C 0.2382(5) 0.0871(3) 0.3524(2) 0.066(2) Uani 1 1 d . . . . .
C6 C 0.2996(5) 0.0991(3) 0.3085(2) 0.0643(19) Uani 1 1 d . . . . .
H6A H 0.281170 0.087936 0.259715 0.077 Uiso 1 1 calc R U . . .
C7 C 0.3839(5) 0.1259(3) 0.3316(2) 0.0634(19) Uani 1 1 d . . . . .
C8 C 0.4447(5) 0.1379(4) 0.2778(2) 0.072(2) Uani 1 1 d . . . . .
C9 C 0.3962(6) 0.1095(5) 0.2023(3) 0.088(3) Uani 1 1 d . . . . .
H9A H 0.365218 0.054659 0.199963 0.132 Uiso 1 1 calc R U . . .
H9B H 0.435671 0.116581 0.169321 0.132 Uiso 1 1 calc R U . . .
H9C H 0.357178 0.139309 0.190385 0.132 Uiso 1 1 calc R U . . .
C10 C 0.5042(7) 0.0869(5) 0.2887(3) 0.113(4) Uani 1 1 d . . . . .
H10A H 0.537191 0.100363 0.335502 0.169 Uiso 1 1 calc R U . . .
H10B H 0.541564 0.095859 0.253917 0.169 Uiso 1 1 calc R U . . .
H10C H 0.471460 0.032435 0.283486 0.169 Uiso 1 1 calc R U . . .
C11 C 0.4901(4) 0.2233(4) 0.2778(3) 0.0683(19) Uani 1 1 d . . . . .
H11A H 0.449390 0.251954 0.268879 0.102 Uiso 1 1 calc R U . . .
H11B H 0.525215 0.230094 0.241390 0.102 Uiso 1 1 calc R U . . .
H11C H 0.525027 0.242766 0.323291 0.102 Uiso 1 1 calc R U . . .
C12 C 0.4128(5) 0.1433(3) 0.4051(2) 0.0585(17) Uani 1 1 d . . . . .
C13 C 0.3531(4) 0.1291(3) 0.4500(2) 0.0554(16) Uani 1 1 d . . . . .
C14 C 0.2684(5) 0.1003(3) 0.4236(2) 0.0652(19) Uani 1 1 d . . . . .
C15 C 0.4996(4) 0.1786(3) 0.4344(2) 0.0573(16) Uani 1 1 d . . . . .
H15 H 0.539823 0.179693 0.404797 0.069 Uiso 1 1 calc R U . . .
C16 C 0.6147(4) 0.2522(4) 0.5175(2) 0.0600(17) Uani 1 1 d . . . . .
H16A H 0.641487 0.262172 0.475563 0.072 Uiso 1 1 calc R U . . .
H16B H 0.644324 0.223141 0.547672 0.072 Uiso 1 1 calc R U . . .
C17 C 0.6169(3) 0.3277(3) 0.5566(2) 0.0451(12) Uani 1 1 d . . . . .
H17A H 0.674089 0.355661 0.580146 0.054 Uiso 1 1 calc R U . . .
H17B H 0.596829 0.361411 0.524566 0.054 Uiso 1 1 calc R U . . .
C18 C 0.5897(3) 0.3190(3) 0.6732(2) 0.0367(10) Uani 1 1 d . . . . .
H18 H 0.641108 0.357806 0.688206 0.044 Uiso 1 1 calc R U . . .
C19 C 0.5455(3) 0.2782(3) 0.7253(2) 0.0356(10) Uani 1 1 d . . . . .
C20 C 0.5601(3) 0.3074(3) 0.7967(2) 0.0331(10) Uani 1 1 d . . . . .
C21 C 0.6019(3) 0.3936(3) 0.8221(2) 0.0369(10) Uani 1 1 d . . . . .
C22 C 0.6976(3) 0.4141(4) 0.8309(3) 0.0653(19) Uani 1 1 d . . . . .
H22A H 0.714449 0.408752 0.785194 0.098 Uiso 1 1 calc R U . . .
H22B H 0.716779 0.379084 0.861091 0.098 Uiso 1 1 calc R U . . .
H22C H 0.722484 0.467376 0.851945 0.098 Uiso 1 1 calc R U . . .
C23 C 0.5805(3) 0.4147(3) 0.8933(2) 0.0398(11) Uani 1 1 d . . . . .
H23A H 0.602975 0.470573 0.905597 0.060 Uiso 1 1 calc R U . . .
H23B H 0.604897 0.387843 0.928783 0.060 Uiso 1 1 calc R U . . .
H23C H 0.519855 0.399236 0.890868 0.060 Uiso 1 1 calc R U . . .
C24 C 0.5710(3) 0.4459(3) 0.7720(2) 0.0402(11) Uani 1 1 d . . . . .
H24A H 0.596296 0.500037 0.790678 0.060 Uiso 1 1 calc R U . . .
H24B H 0.510307 0.433242 0.767043 0.060 Uiso 1 1 calc R U . . .
H24C H 0.586911 0.437848 0.726329 0.060 Uiso 1 1 calc R U . . .
C25 C 0.5314(3) 0.2543(3) 0.8436(2) 0.0365(10) Uani 1 1 d . . . . .
H25 H 0.541572 0.272604 0.891590 0.044 Uiso 1 1 calc R U . . .
C26 C 0.4887(3) 0.1761(3) 0.8248(2) 0.0429(12) Uani 1 1 d . . . . .
C27 C 0.4615(4) 0.1209(3) 0.8802(2) 0.0535(15) Uani 1 1 d . . . . .
C28 C 0.4960(5) 0.0510(3) 0.8730(3) 0.074(2) Uani 1 1 d . . . . .
H28A H 0.471081 0.020860 0.827948 0.111 Uiso 1 1 calc R U . . .
H28B H 0.482171 0.018387 0.910641 0.111 Uiso 1 1 calc R U . . .
H28C H 0.556614 0.069442 0.875796 0.111 Uiso 1 1 calc R U . . .
C29 C 0.4955(5) 0.1605(3) 0.9545(2) 0.0640(18) Uani 1 1 d . . . . .
H29A H 0.556440 0.177553 0.961343 0.096 Uiso 1 1 calc R U . . .
H29B H 0.476618 0.124056 0.988224 0.096 Uiso 1 1 calc R U . . .
H29C H 0.474978 0.205304 0.961153 0.096 Uiso 1 1 calc R U . . .
C30 C 0.3662(5) 0.0929(3) 0.8710(3) 0.0644(17) Uani 1 1 d . . . . .
H30A H 0.344998 0.137167 0.878191 0.097 Uiso 1 1 calc R U . . .
H30B H 0.348918 0.056401 0.905102 0.097 Uiso 1 1 calc R U . . .
H30C H 0.343778 0.067406 0.823822 0.097 Uiso 1 1 calc R U . . .
C31 C 0.4698(4) 0.1504(3) 0.7542(2) 0.0446(12) Uani 1 1 d . . . . .
C32 C 0.4958(3) 0.2010(3) 0.7038(2) 0.0397(11) Uani 1 1 d . . . . .
C33 C 0.3905(2) 0.3445(2) 0.5283(2) 0.0249(8) Uani 1 1 d . . . . .
C34 C 0.3624(2) 0.3990(2) 0.4933(2) 0.0256(8) Uani 1 1 d . . . . .
C35 C 0.3579(2) 0.3986(2) 0.4140(2) 0.0273(9) Uani 1 1 d . . . . .
C36 C 0.3047(3) 0.3191(3) 0.3795(2) 0.0473(13) Uani 1 1 d . . . . .
H36A H 0.248206 0.308760 0.390494 0.071 Uiso 1 1 calc R U . . .
H36B H 0.329263 0.279638 0.397103 0.071 Uiso 1 1 calc R U . . .
H36C H 0.302589 0.317876 0.328961 0.071 Uiso 1 1 calc R U . . .
C37 C 0.4452(3) 0.4166(3) 0.3952(2) 0.0390(11) Uani 1 1 d . . . . .
H37A H 0.441727 0.416505 0.344608 0.058 Uiso 1 1 calc R U . . .
H37B H 0.470988 0.377429 0.411338 0.058 Uiso 1 1 calc R U . . .
H37C H 0.478891 0.467537 0.417751 0.058 Uiso 1 1 calc R U . . .
C38 C 0.3177(3) 0.4585(3) 0.3844(2) 0.0416(11) Uani 1 1 d . . . . .
H38A H 0.310443 0.452353 0.333380 0.062 Uiso 1 1 calc R U . . .
H38B H 0.353644 0.510538 0.401706 0.062 Uiso 1 1 calc R U . . .
H38C H 0.263267 0.450818 0.399131 0.062 Uiso 1 1 calc R U . . .
C39 C 0.3368(2) 0.4532(2) 0.5332(2) 0.0273(9) Uani 1 1 d . . . . .
H39 H 0.320813 0.492371 0.509491 0.033 Uiso 1 1 calc R U . . .
C40 C 0.3332(2) 0.4537(2) 0.6034(2) 0.0270(9) Uani 1 1 d . . . . .
C41 C 0.3107(3) 0.5193(3) 0.6423(2) 0.0344(10) Uani 1 1 d . . . . .
C42 C 0.3074(3) 0.5848(3) 0.5960(2) 0.0404(11) Uani 1 1 d . . . . .
H42A H 0.361781 0.605954 0.581609 0.061 Uiso 1 1 calc R U . . .
H42B H 0.293428 0.625656 0.622194 0.061 Uiso 1 1 calc R U . . .
H42C H 0.264903 0.564493 0.554582 0.061 Uiso 1 1 calc R U . . .
C43 C 0.3774(3) 0.5579(3) 0.7060(2) 0.0368(10) Uani 1 1 d . . . . .
H43A H 0.381688 0.519552 0.738682 0.055 Uiso 1 1 calc R U . . .
H43B H 0.361680 0.599665 0.729015 0.055 Uiso 1 1 calc R U . . .
H43C H 0.431204 0.578948 0.690656 0.055 Uiso 1 1 calc R U . . .
C44 C 0.2234(3) 0.4901(3) 0.6630(3) 0.0528(15) Uani 1 1 d . . . . .
H44A H 0.182722 0.464909 0.621700 0.079 Uiso 1 1 calc R U . . .
H44B H 0.208090 0.533753 0.682938 0.079 Uiso 1 1 calc R U . . .
H44C H 0.224106 0.452946 0.697639 0.079 Uiso 1 1 calc R U . . .
C45 C 0.3503(2) 0.3899(2) 0.6371(2) 0.0249(8) Uani 1 1 d . . . . .
C46 C 0.3776(2) 0.3363(2) 0.5984(2) 0.0256(8) Uani 1 1 d . . . . .
C47 C 0.3383(2) 0.3758(2) 0.7064(2) 0.0250(8) Uani 1 1 d . . . . .
H47 H 0.318091 0.410617 0.731978 0.030 Uiso 1 1 calc R U . . .
C48 C 0.3361(2) 0.3013(2) 0.8069(2) 0.0285(9) Uani 1 1 d . . . . .
H48A H 0.339169 0.349745 0.834411 0.034 Uiso 1 1 calc R U . . .
H48B H 0.378818 0.279713 0.830552 0.034 Uiso 1 1 calc R U . . .
C49 C 0.2497(3) 0.2437(3) 0.8038(2) 0.0338(10) Uani 1 1 d . . . . .
H49A H 0.245030 0.196506 0.773644 0.041 Uiso 1 1 calc R U . . .
H49B H 0.241715 0.228981 0.851069 0.041 Uiso 1 1 calc R U . . .
C50 C 0.1488(2) 0.2668(3) 0.7115(2) 0.0345(10) Uani 1 1 d . . . . .
H50 H 0.160496 0.230693 0.680274 0.041 Uiso 1 1 calc R U . . .
C51 C 0.0908(2) 0.3068(3) 0.6860(2) 0.0335(10) Uani 1 1 d . . . . .
C52 C 0.0504(3) 0.2973(3) 0.6138(2) 0.0363(10) Uani 1 1 d . . . . .
C53 C 0.0657(3) 0.2442(3) 0.5564(2) 0.0337(10) Uani 1 1 d . . . . .
C54 C 0.1578(3) 0.2663(3) 0.5474(2) 0.0318(9) Uani 1 1 d . . . . .
H54A H 0.191690 0.260326 0.590567 0.048 Uiso 1 1 calc R U . . .
H54B H 0.175665 0.320130 0.536857 0.048 Uiso 1 1 calc R U . . .
H54C H 0.164650 0.232666 0.509101 0.048 Uiso 1 1 calc R U . . .
C55 C 0.0354(3) 0.1583(3) 0.5709(3) 0.0497(13) Uani 1 1 d . . . . .
H55A H 0.046747 0.125779 0.534028 0.074 Uiso 1 1 calc R U . . .
H55B H -0.024597 0.143479 0.571942 0.074 Uiso 1 1 calc R U . . .
H55C H 0.064868 0.151456 0.615968 0.074 Uiso 1 1 calc R U . . .
C56 C 0.0164(3) 0.2480(3) 0.4846(2) 0.0412(11) Uani 1 1 d . . . . .
H56A H 0.035538 0.300178 0.470351 0.062 Uiso 1 1 calc R U . . .
H56B H -0.043067 0.235152 0.487532 0.062 Uiso 1 1 calc R U . . .
H56C H 0.025347 0.210995 0.450198 0.062 Uiso 1 1 calc R U . . .
C57 C -0.0032(3) 0.3407(4) 0.5984(2) 0.0560(16) Uani 1 1 d . . . . .
H57 H -0.029092 0.336293 0.551269 0.067 Uiso 1 1 calc R U . . .
C58 C -0.0234(4) 0.3911(4) 0.6462(2) 0.066(2) Uani 1 1 d . . . . .
C59 C -0.0815(6) 0.4392(8) 0.6230(3) 0.130(2) Uani 1 1 d . . . . .
C60 C -0.1194(6) 0.4211(7) 0.5460(3) 0.130(2) Uani 1 1 d . . . . .
H60A H -0.140502 0.365007 0.534519 0.196 Uiso 1 1 calc R U . . .
H60B H -0.076767 0.442838 0.517559 0.196 Uiso 1 1 calc R U . . .
H60C H -0.165314 0.443676 0.536399 0.196 Uiso 1 1 calc R U . . .
C61 C -0.0322(6) 0.5239(7) 0.6387(3) 0.130(2) Uani 1 1 d . . . . .
H61A H -0.016162 0.536541 0.689229 0.196 Uiso 1 1 calc R U . . .
H61B H -0.066628 0.555683 0.620214 0.196 Uiso 1 1 calc R U . . .
H61C H 0.017890 0.534047 0.616839 0.196 Uiso 1 1 calc R U . . .
C62 C -0.1550(6) 0.4197(7) 0.6654(3) 0.130(2) Uani 1 1 d . . . . .
H62A H -0.184695 0.364462 0.656711 0.196 Uiso 1 1 calc R U . . .
H62B H -0.193359 0.449438 0.650776 0.196 Uiso 1 1 calc R U . . .
H62C H -0.133206 0.433014 0.715160 0.196 Uiso 1 1 calc R U . . .
C63 C 0.0137(3) 0.3979(4) 0.7157(2) 0.0526(15) Uani 1 1 d . . . . .
C64 C 0.0728(2) 0.3582(3) 0.7333(2) 0.0380(11) Uani 1 1 d . . . . .
C65 C -0.0021(4) 0.2867(5) 0.9060(3) 0.091(3) Uani 1 1 d . . . . .
H65 H -0.046708 0.244134 0.913334 0.110 Uiso 1 1 calc R U . . .
C66 C 0.0827(5) 0.2836(3) 0.9257(2) 0.0709(13) Uani 1 1 d . . . . .
C67 C 0.1054(5) 0.2155(3) 0.9386(2) 0.0709(13) Uani 1 1 d . . . . .
C68 C 0.0466(7) 0.1353(5) 0.9091(4) 0.129(2) Uani 1 1 d . . . . .
C69 C 0.0089(6) 0.1370(4) 0.8330(4) 0.129(2) Uani 1 1 d . . . . .
H69A H 0.053314 0.147728 0.804400 0.194 Uiso 1 1 calc R U . . .
H69B H -0.018888 0.177445 0.830058 0.194 Uiso 1 1 calc R U . . .
H69C H -0.031598 0.086893 0.815839 0.194 Uiso 1 1 calc R U . . .
C70 C -0.0229(6) 0.1065(4) 0.9529(4) 0.129(2) Uani 1 1 d . . . . .
H70A H -0.057039 0.054312 0.933887 0.194 Uiso 1 1 calc R U . . .
H70B H -0.057860 0.141181 0.951334 0.194 Uiso 1 1 calc R U . . .
H70C H 0.001985 0.105551 1.001207 0.194 Uiso 1 1 calc R U . . .
C71 C 0.0932(6) 0.0737(4) 0.9086(4) 0.129(2) Uani 1 1 d . . . . .
H71A H 0.140770 0.090953 0.884050 0.194 Uiso 1 1 calc R U . . .
H71B H 0.055363 0.024948 0.884807 0.194 Uiso 1 1 calc R U . . .
H71C H 0.112989 0.066039 0.956619 0.194 Uiso 1 1 calc R U . . .
C72 C 0.1828(4) 0.2227(3) 0.9749(2) 0.0709(13) Uani 1 1 d . . . . .
H72 H 0.198165 0.177027 0.982375 0.085 Uiso 1 1 calc R U . . .
C73 C 0.2413(4) 0.2945(3) 1.0019(2) 0.0557(16) Uani 1 1 d . . . . .
C74 C 0.3239(5) 0.2971(3) 1.0462(2) 0.0649(19) Uani 1 1 d . . . . .
C75 C 0.3297(5) 0.3360(4) 1.1199(3) 0.076(2) Uani 1 1 d . . . . .
H75A H 0.321528 0.387030 1.116332 0.114 Uiso 1 1 calc R U . . .
H75B H 0.384695 0.341592 1.146781 0.114 Uiso 1 1 calc R U . . .
H75C H 0.286598 0.304139 1.143296 0.114 Uiso 1 1 calc R U . . .
C76 C 0.3340(6) 0.2163(4) 1.0547(3) 0.088(3) Uani 1 1 d . . . . .
H76A H 0.288821 0.185993 1.077099 0.131 Uiso 1 1 calc R U . . .
H76B H 0.387623 0.221228 1.083673 0.131 Uiso 1 1 calc R U . . .
H76C H 0.331896 0.190284 1.008822 0.131 Uiso 1 1 calc R U . . .
C77 C 0.3961(5) 0.3422(3) 1.0116(3) 0.070(2) Uani 1 1 d . . . . .
H77A H 0.392081 0.316893 0.965013 0.105 Uiso 1 1 calc R U . . .
H77B H 0.449081 0.343517 1.039880 0.105 Uiso 1 1 calc R U . . .
H77C H 0.393299 0.395004 1.007896 0.105 Uiso 1 1 calc R U . . .
C78 C 0.2197(4) 0.3603(3) 0.9870(2) 0.0475(14) Uani 1 1 d . . . . .
C79 C 0.1435(3) 0.3572(3) 0.9463(2) 0.0472(14) Uani 1 1 d . . . . .
C80 C -0.1007(3) 0.3587(6) 0.8817(3) 0.115(3) Uani 1 1 d . . . . .
H80A H -0.136867 0.317975 0.904723 0.139 Uiso 1 1 calc R U . . .
H80B H -0.129562 0.359792 0.834130 0.139 Uiso 1 1 calc R U . . .
C81 C -0.0801(3) 0.4361(6) 0.9232(3) 0.115(3) Uani 1 1 d . . . . .
H81A H -0.129388 0.455333 0.918907 0.139 Uiso 1 1 calc R U . . .
H81B H -0.062033 0.432009 0.973036 0.139 Uiso 1 1 calc R U . . .
C82 C -0.0180(4) 0.5542(6) 0.8799(3) 0.083(3) Uani 1 1 d . . . . .
H82 H -0.066759 0.566554 0.888492 0.100 Uiso 1 1 calc R U . A 1
C97 C 0.1964(4) 0.0227(3) 0.6637(3) 0.0584(15) Uani 1 1 d . . . . .
H97 H 0.237510 -0.006956 0.673644 0.070 Uiso 1 1 calc R U . . .
C98 C 0.3764(3) 0.5252(3) 0.8929(3) 0.0523(13) Uani 1 1 d . . . . .
H98A H 0.376679 0.579265 0.897969 0.078 Uiso 1 1 calc R U . . .
H98B H 0.424284 0.521404 0.871598 0.078 Uiso 1 1 calc R U . . .
H98C H 0.379924 0.505873 0.938890 0.078 Uiso 1 1 calc R U . . .
C99 C 0.2693(5) 0.6610(4) 0.9870(4) 0.087(2) Uani 1 1 d . . . . .
H99A H 0.302328 0.683431 1.032610 0.130 Uiso 1 1 calc R U . . .
H99B H 0.223460 0.683709 0.977131 0.130 Uiso 1 1 calc R U . . .
H99C H 0.304713 0.671873 0.950987 0.130 Uiso 1 1 calc R U . . .
O12A O 0.2665(4) 0.6423(3) 0.8157(3) 0.0283(13) Uani 0.541(5) 1 d . . P B 1
H12A H 0.257933 0.595606 0.822640 0.042 Uiso 0.541(5) 1 calc R U P B 1
C83A C 0.0517(8) 0.6189(15) 0.8478(8) 0.083(3) Uani 0.541(5) 1 d . . P B 1
C84A C 0.0448(7) 0.6981(7) 0.8233(5) 0.043(3) Uani 0.541(5) 1 d . . P B 1
C85A C -0.0352(7) 0.7215(8) 0.8192(5) 0.056(3) Uani 0.541(5) 1 d . . P B 1
C86A C -0.1092(8) 0.6567(10) 0.7771(7) 0.078(5) Uani 0.541(5) 1 d . . P B 1
H86A H -0.096012 0.644827 0.731137 0.117 Uiso 0.541(5) 1 calc R U P B 1
H86B H -0.159237 0.673979 0.771419 0.117 Uiso 0.541(5) 1 calc R U P B 1
H86C H -0.119194 0.610360 0.802036 0.117 Uiso 0.541(5) 1 calc R U P B 1
C87A C -0.0534(7) 0.7411(8) 0.8926(6) 0.056(3) Uani 0.541(5) 1 d . . P B 1
H87A H -0.064574 0.694613 0.917322 0.083 Uiso 0.541(5) 1 calc R U P B 1
H87B H -0.102061 0.760409 0.888150 0.083 Uiso 0.541(5) 1 calc R U P B 1
H87C H -0.005056 0.780790 0.918829 0.083 Uiso 0.541(5) 1 calc R U P B 1
C88A C -0.0279(10) 0.7967(9) 0.7833(8) 0.095(5) Uani 0.541(5) 1 d . . P B 1
H88A H 0.013598 0.839874 0.812387 0.142 Uiso 0.541(5) 1 calc R U P B 1
H88B H -0.082014 0.806944 0.776878 0.142 Uiso 0.541(5) 1 calc R U P B 1
H88C H -0.010837 0.790769 0.737776 0.142 Uiso 0.541(5) 1 calc R U P B 1
C89A C 0.1136(6) 0.7491(6) 0.8017(4) 0.040(2) Uani 0.541(5) 1 d . . P B 1
H89A H 0.107905 0.796734 0.787346 0.048 Uiso 0.541(5) 1 calc R U P B 1
C90A C 0.1906(6) 0.7346(5) 0.7998(4) 0.037(2) Uani 0.541(5) 1 d . . P B 1
C91A C 0.2643(8) 0.7961(7) 0.7799(5) 0.046(3) Uani 0.541(5) 1 d . . P B 1
C92A C 0.2449(8) 0.8706(6) 0.7622(6) 0.060(3) Uani 0.541(5) 1 d . . P B 1
H92A H 0.292514 0.905028 0.745508 0.090 Uiso 0.541(5) 1 calc R U P B 1
H92B H 0.233915 0.896045 0.804025 0.090 Uiso 0.541(5) 1 calc R U P B 1
H92C H 0.195698 0.858615 0.725900 0.090 Uiso 0.541(5) 1 calc R U P B 1
C93A C 0.2890(8) 0.7634(8) 0.7143(6) 0.043(3) Uani 0.541(5) 1 d . . P B 1
H93A H 0.332345 0.803737 0.698158 0.064 Uiso 0.541(5) 1 calc R U P B 1
H93B H 0.240127 0.745882 0.677541 0.064 Uiso 0.541(5) 1 calc R U P B 1
H93C H 0.310146 0.719872 0.725348 0.064 Uiso 0.541(5) 1 calc R U P B 1
C94A C 0.3379(7) 0.8154(5) 0.8394(5) 0.050(2) Uani 0.541(5) 1 d . . P B 1
H94A H 0.385909 0.852549 0.825558 0.075 Uiso 0.541(5) 1 calc R U P B 1
H94B H 0.352236 0.768206 0.850078 0.075 Uiso 0.541(5) 1 calc R U P B 1
H94C H 0.322954 0.837818 0.880768 0.075 Uiso 0.541(5) 1 calc R U P B 1
C95A C 0.1953(6) 0.6626(5) 0.8184(4) 0.0310(18) Uani 0.541(5) 1 d . . P B 1
C96A C 0.1283(7) 0.6098(7) 0.8408(6) 0.026(2) Uani 0.541(5) 1 d . . P B 1
O12B O 0.2198(5) 0.6174(4) 0.7779(4) 0.0344(17) Uani 0.459(5) 1 d . . P B 2
H12B H 0.215466 0.570647 0.781899 0.052 Uiso 0.459(5) 1 calc R U P B 2
C83B C 0.0261(10) 0.6000(18) 0.8428(10) 0.083(3) Uani 0.459(5) 1 d . . P B 2
C84B C -0.0024(7) 0.6529(6) 0.8163(5) 0.028(2) Uani 0.459(5) 1 d . . P B 2
C85B C -0.0834(7) 0.6700(6) 0.8274(5) 0.032(2) Uani 0.459(5) 1 d . . P B 2
C86B C -0.1594(7) 0.6005(7) 0.7963(6) 0.041(3) Uani 0.459(5) 1 d . . P B 2
H86D H -0.156536 0.587241 0.747465 0.062 Uiso 0.459(5) 1 calc R U P B 2
H86E H -0.210842 0.614162 0.799065 0.062 Uiso 0.459(5) 1 calc R U P B 2
H86F H -0.159051 0.556138 0.822657 0.062 Uiso 0.459(5) 1 calc R U P B 2
C87B C -0.0813(8) 0.6912(7) 0.9069(6) 0.041(3) Uani 0.459(5) 1 d . . P B 2
H87D H -0.082964 0.645680 0.932048 0.062 Uiso 0.459(5) 1 calc R U P B 2
H87E H -0.129639 0.708825 0.913017 0.062 Uiso 0.459(5) 1 calc R U P B 2
H87F H -0.030098 0.732493 0.925342 0.062 Uiso 0.459(5) 1 calc R U P B 2
C88B C -0.0973(8) 0.7391(7) 0.7910(7) 0.052(3) Uani 0.459(5) 1 d . . P B 2
H88D H -0.052473 0.785863 0.810169 0.078 Uiso 0.459(5) 1 calc R U P B 2
H88E H -0.150919 0.745669 0.798549 0.078 Uiso 0.459(5) 1 calc R U P B 2
H88F H -0.097551 0.729882 0.740905 0.078 Uiso 0.459(5) 1 calc R U P B 2
C89B C 0.0480(6) 0.7014(6) 0.7763(6) 0.032(2) Uani 0.459(5) 1 d . . P B 2
H89B H 0.030664 0.743117 0.759040 0.038 Uiso 0.459(5) 1 calc R U P B 2
C90B C 0.1227(6) 0.6921(5) 0.7600(5) 0.033(2) Uani 0.459(5) 1 d . . P B 2
C91B C 0.1669(7) 0.7394(6) 0.7059(6) 0.043(3) Uani 0.459(5) 1 d . . P B 2
C92B C 0.1330(8) 0.8071(6) 0.6884(7) 0.054(3) Uani 0.459(5) 1 d . . P B 2
H92D H 0.138566 0.840484 0.731155 0.081 Uiso 0.459(5) 1 calc R U P B 2
H92E H 0.074188 0.787267 0.667425 0.081 Uiso 0.459(5) 1 calc R U P B 2
H92F H 0.164681 0.836803 0.655521 0.081 Uiso 0.459(5) 1 calc R U P B 2
C93B C 0.1527(8) 0.6854(7) 0.6377(6) 0.053(3) Uani 0.459(5) 1 d . . P B 2
H93D H 0.179874 0.714855 0.602388 0.080 Uiso 0.459(5) 1 calc R U P B 2
H93E H 0.092891 0.664325 0.620588 0.080 Uiso 0.459(5) 1 calc R U P B 2
H93F H 0.176515 0.643013 0.647116 0.080 Uiso 0.459(5) 1 calc R U P B 2
C94B C 0.2588(10) 0.7730(13) 0.7316(16) 0.094(10) Uani 0.459(5) 1 d . . P B 2
H94D H 0.267593 0.798721 0.778800 0.141 Uiso 0.459(5) 1 calc R U P B 2
H94E H 0.283217 0.810632 0.700495 0.141 Uiso 0.459(5) 1 calc R U P B 2
H94F H 0.285415 0.731697 0.732271 0.141 Uiso 0.459(5) 1 calc R U P B 2
C95B C 0.1489(7) 0.6319(6) 0.7892(5) 0.027(2) Uani 0.459(5) 1 d . . P B 2
C96B C 0.0983(8) 0.5804(7) 0.8287(7) 0.023(3) Uani 0.459(5) 1 d . . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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
O2 Al02 O5 89.45(16) . . ?
O2 Al02 O3 94.97(14) . . ?
O5 Al02 O3 171.66(15) . . ?
O2 Al02 O4 104.83(18) . . ?
O5 Al02 O4 88.60(14) . . ?
O3 Al02 O4 83.43(13) . . ?
O2 Al02 N2 162.10(19) . . ?
O5 Al02 N2 84.13(16) . . ?
O3 Al02 N2 93.62(15) . . ?
O4 Al02 N2 91.74(14) . . ?
O2 Al02 N1 86.4(2) . . ?
O5 Al02 N1 102.10(16) . . ?
O3 Al02 N1 85.27(14) . . ?
O4 Al02 N1 164.67(17) . . ?
N2 Al02 N1 78.65(18) . . ?
O11 Al04 O10 95.82(19) . . ?
O11 Al04 O8 87.20(14) . . ?
O10 Al04 O8 172.2(2) . . ?
O11 Al04 O9 102.94(14) . . ?
O10 Al04 O9 83.68(14) . . ?
O8 Al04 O9 88.65(16) . . ?
O11 Al04 N6 86.8(2) . . ?
O10 Al04 N6 85.22(17) . . ?
O8 Al04 N6 102.14(18) . . ?
O9 Al04 N6 165.89(18) . . ?
O11 Al04 N5 162.47(18) . . ?
O10 Al04 N5 94.9(2) . . ?
O8 Al04 N5 83.96(18) . . ?
O9 Al04 N5 92.0(2) . . ?
N6 Al04 N5 80.3(3) . . ?
C14 O1 H1 109.5 . . ?
C13 O2 Al02 122.5(3) . . ?
C33 O3 Al02 114.4(2) . . ?
C46 O4 Al02 111.8(2) . . ?
C32 O5 Al02 122.3(3) . . ?
C31 O6 H6 109.5 . . ?
C78 O7 H7 109.5 . . ?
C79 O8 Al04 123.8(3) . . ?
C64 O9 Al04 113.5(3) . . ?
C63 O10 Al04 114.1(3) . . ?
C96B O11 Al04 109.9(6) . . ?
C96A O11 Al04 134.8(5) . . ?
C98 O13 H13 109.5 . . ?
C99 O14 H14 109.5 . . ?
C15 N1 C16 118.4(5) . . ?
C15 N1 Al02 124.1(5) . . ?
C16 N1 Al02 114.8(3) . . ?
C18 N2 C17 120.2(4) . . ?
C18 N2 Al02 125.1(3) . . ?
C17 N2 Al02 113.1(3) . . ?
C47 N3 C48 123.8(4) . . ?
C47 N3 H3 118.1 . . ?
C48 N3 H3 118.1 . . ?
C50 N4 C49 124.7(4) . . ?
C50 N4 H4 117.7 . . ?
C49 N4 H4 117.7 . . ?
C65 N5 C80 121.4(6) . . ?
C65 N5 Al04 125.7(4) . . ?
C80 N5 Al04 111.1(6) . . ?
C82 N6 C81 118.7(6) . . ?
C82 N6 Al04 123.7(4) . . ?
C81 N6 Al04 114.6(6) . . ?
C5 C1 C2 109.8(4) . . ?
C5 C1 C3 110.6(7) . . ?
C2 C1 C3 109.2(7) . . ?
C5 C1 C4 112.1(6) . . ?
C2 C1 C4 106.7(6) . . ?
C3 C1 C4 108.2(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C14 C5 C6 115.5(6) . . ?
C14 C5 C1 122.4(6) . . ?
C6 C5 C1 122.1(5) . . ?
C7 C6 C5 124.6(5) . . ?
C7 C6 H6A 117.7 . . ?
C5 C6 H6A 117.7 . . ?
C6 C7 C12 118.4(6) . . ?
C6 C7 C8 119.5(5) . . ?
C12 C7 C8 122.1(7) . . ?
C11 C8 C7 110.6(4) . . ?
C11 C8 C10 113.4(7) . . ?
C7 C8 C10 111.6(5) . . ?
C11 C8 C9 106.6(5) . . ?
C7 C8 C9 110.7(6) . . ?
C10 C8 C9 103.6(5) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C7 118.1(6) . . ?
C13 C12 C15 119.0(4) . . ?
C7 C12 C15 122.8(6) . . ?
O2 C13 C14 115.4(5) . . ?
O2 C13 C12 123.8(6) . . ?
C14 C13 C12 120.9(5) . . ?
O1 C14 C5 120.7(6) . . ?
O1 C14 C13 116.8(4) . . ?
C5 C14 C13 122.4(6) . . ?
N1 C15 C12 124.5(6) . . ?
N1 C15 H15 117.8 . . ?
C12 C15 H15 117.8 . . ?
N1 C16 C17 106.2(4) . . ?
N1 C16 H16A 110.5 . . ?
C17 C16 H16A 110.5 . . ?
N1 C16 H16B 110.5 . . ?
C17 C16 H16B 110.5 . . ?
H16A C16 H16B 108.7 . . ?
N2 C17 C16 104.1(5) . . ?
N2 C17 H17A 110.9 . . ?
C16 C17 H17A 110.9 . . ?
N2 C17 H17B 110.9 . . ?
C16 C17 H17B 110.9 . . ?
H17A C17 H17B 109.0 . . ?
N2 C18 C19 122.4(4) . . ?
N2 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C32 C19 C20 120.0(4) . . ?
C32 C19 C18 115.9(4) . . ?
C20 C19 C18 123.3(4) . . ?
C25 C20 C19 116.6(4) . . ?
C25 C20 C21 120.7(4) . . ?
C19 C20 C21 122.7(4) . . ?
C23 C21 C24 105.8(4) . . ?
C23 C21 C22 106.8(3) . . ?
C24 C21 C22 109.7(4) . . ?
C23 C21 C20 111.5(4) . . ?
C24 C21 C20 111.4(3) . . ?
C22 C21 C20 111.4(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 C26 124.6(4) . . ?
C20 C25 H25 117.7 . . ?
C26 C25 H25 117.7 . . ?
C31 C26 C25 117.6(4) . . ?
C31 C26 C27 121.1(5) . . ?
C25 C26 C27 121.2(4) . . ?
C30 C27 C29 108.7(5) . . ?
C30 C27 C26 109.5(4) . . ?
C29 C27 C26 111.7(5) . . ?
C30 C27 C28 109.9(5) . . ?
C29 C27 C28 106.9(4) . . ?
C26 C27 C28 110.1(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O6 C31 C26 122.2(4) . . ?
O6 C31 C32 117.0(4) . . ?
C26 C31 C32 120.8(5) . . ?
O5 C32 C31 116.1(4) . . ?
O5 C32 C19 124.0(4) . . ?
C31 C32 C19 119.8(4) . . ?
O3 C33 C34 127.0(4) . . ?
O3 C33 C46 114.5(3) . . ?
C34 C33 C46 118.4(4) . . ?
C33 C34 C39 117.7(4) . . ?
C33 C34 C35 120.3(4) . . ?
C39 C34 C35 122.1(3) . . ?
C37 C35 C36 110.0(4) . . ?
C37 C35 C34 110.0(3) . . ?
C36 C35 C34 108.9(3) . . ?
C37 C35 C38 107.9(3) . . ?
C36 C35 C38 107.6(4) . . ?
C34 C35 C38 112.3(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C34 125.4(4) . . ?
C40 C39 H39 117.3 . . ?
C34 C39 H39 117.3 . . ?
C39 C40 C45 116.4(4) . . ?
C39 C40 C41 120.7(3) . . ?
C45 C40 C41 122.9(4) . . ?
C43 C41 C40 111.6(3) . . ?
C43 C41 C42 105.0(4) . . ?
C40 C41 C42 111.4(3) . . ?
C43 C41 C44 111.5(4) . . ?
C40 C41 C44 111.1(4) . . ?
C42 C41 C44 106.0(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C47 117.7(3) . . ?
C46 C45 C40 118.5(3) . . ?
C47 C45 C40 123.7(4) . . ?
O4 C46 C45 123.5(3) . . ?
O4 C46 C33 114.2(4) . . ?
C45 C46 C33 122.3(3) . . ?
N3 C47 C45 124.2(4) . . ?
N3 C47 H47 117.9 . . ?
C45 C47 H47 117.9 . . ?
N3 C48 C49 111.1(3) . . ?
N3 C48 H48A 109.4 . . ?
C49 C48 H48A 109.4 . . ?
N3 C48 H48B 109.4 . . ?
C49 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
N4 C49 C48 109.8(3) . . ?
N4 C49 H49A 109.7 . . ?
C48 C49 H49A 109.7 . . ?
N4 C49 H49B 109.7 . . ?
C48 C49 H49B 109.7 . . ?
H49A C49 H49B 108.2 . . ?
N4 C50 C51 122.2(5) . . ?
N4 C50 H50 118.9 . . ?
C51 C50 H50 118.9 . . ?
C64 C51 C50 118.0(4) . . ?
C64 C51 C52 118.4(4) . . ?
C50 C51 C52 123.5(4) . . ?
C57 C52 C51 115.8(4) . . ?
C57 C52 C53 120.4(4) . . ?
C51 C52 C53 123.9(4) . . ?
C52 C53 C54 111.9(4) . . ?
C52 C53 C56 112.3(4) . . ?
C54 C53 C56 106.0(3) . . ?
C52 C53 C55 111.1(4) . . ?
C54 C53 C55 110.3(4) . . ?
C56 C53 C55 105.0(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C52 C57 C58 126.1(4) . . ?
C52 C57 H57 117.0 . . ?
C58 C57 H57 117.0 . . ?
C63 C58 C57 117.7(4) . . ?
C63 C58 C59 120.4(5) . . ?
C57 C58 C59 121.9(4) . . ?
C61 C59 C60 110.4(9) . . ?
C61 C59 C58 108.1(7) . . ?
C60 C59 C58 112.8(6) . . ?
C61 C59 C62 110.1(7) . . ?
C60 C59 C62 107.1(7) . . ?
C58 C59 C62 108.2(8) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O10 C63 C58 126.3(4) . . ?
O10 C63 C64 115.4(4) . . ?
C58 C63 C64 118.3(5) . . ?
O9 C64 C51 123.6(4) . . ?
O9 C64 C63 113.0(4) . . ?
C51 C64 C63 123.5(4) . . ?
N5 C65 C66 123.1(5) . . ?
N5 C65 H65 118.5 . . ?
C66 C65 H65 118.5 . . ?
C67 C66 C79 119.0(6) . . ?
C67 C66 C65 125.2(6) . . ?
C79 C66 C65 114.6(6) . . ?
C72 C67 C66 118.6(5) . . ?
C72 C67 C68 120.3(8) . . ?
C66 C67 C68 121.0(7) . . ?
C69 C68 C70 110.4(9) . . ?
C69 C68 C67 110.2(6) . . ?
C70 C68 C67 112.0(6) . . ?
C69 C68 C71 106.2(7) . . ?
C70 C68 C71 106.0(7) . . ?
C67 C68 C71 111.8(8) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C67 C72 C73 123.6(6) . . ?
C67 C72 H72 118.2 . . ?
C73 C72 H72 118.2 . . ?
C78 C73 C72 117.2(6) . . ?
C78 C73 C74 122.6(5) . . ?
C72 C73 C74 120.2(5) . . ?
C73 C74 C77 109.4(4) . . ?
C73 C74 C76 112.8(5) . . ?
C77 C74 C76 107.4(6) . . ?
C73 C74 C75 109.8(6) . . ?
C77 C74 C75 110.0(5) . . ?
C76 C74 C75 107.3(4) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C76 H76A 109.5 . . ?
C74 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C74 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O7 C78 C73 121.1(5) . . ?
O7 C78 C79 116.8(4) . . ?
C73 C78 C79 122.0(5) . . ?
O8 C79 C78 116.4(4) . . ?
O8 C79 C66 124.6(5) . . ?
C78 C79 C66 118.9(5) . . ?
N5 C80 C81 105.2(5) . . ?
N5 C80 H80A 110.7 . . ?
C81 C80 H80A 110.7 . . ?
N5 C80 H80B 110.7 . . ?
C81 C80 H80B 110.7 . . ?
H80A C80 H80B 108.8 . . ?
N6 C81 C80 106.6(5) . . ?
N6 C81 H81A 110.4 . . ?
C80 C81 H81A 110.4 . . ?
N6 C81 H81B 110.4 . . ?
C80 C81 H81B 110.4 . . ?
H81A C81 H81B 108.6 . . ?
N6 C82 C83B 126.3(11) . . ?
N6 C82 C83A 124.6(8) . . ?
N6 C82 H82 117.7 . . ?
C83A C82 H82 117.7 . . ?
Cl2 C97 Cl3 110.2(3) . . ?
Cl2 C97 Cl1 111.1(3) . . ?
Cl3 C97 Cl1 109.9(3) . . ?
Cl2 C97 H97 108.5 . . ?
Cl3 C97 H97 108.5 . . ?
Cl1 C97 H97 108.5 . . ?
O13 C98 H98A 109.5 . . ?
O13 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
O13 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
O14 C99 H99A 109.5 . . ?
O14 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
O14 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C95A O12A H12A 109.5 . . ?
C96A C83A C84A 110.8(16) . . ?
C96A C83A C82 121.9(18) . . ?
C84A C83A C82 127.3(9) . . ?
C89A C84A C85A 117.7(9) . . ?
C89A C84A C83A 119.4(9) . . ?
C85A C84A C83A 122.9(12) . . ?
C84A C85A C87A 111.5(8) . . ?
C84A C85A C86A 110.1(9) . . ?
C87A C85A C86A 110.9(11) . . ?
C84A C85A C88A 111.6(11) . . ?
C87A C85A C88A 104.3(10) . . ?
C86A C85A C88A 108.2(11) . . ?
C85A C86A H86A 109.5 . . ?
C85A C86A H86B 109.5 . . ?
H86A C86A H86B 109.5 . . ?
C85A C86A H86C 109.5 . . ?
H86A C86A H86C 109.5 . . ?
H86B C86A H86C 109.5 . . ?
C85A C87A H87A 109.5 . . ?
C85A C87A H87B 109.5 . . ?
H87A C87A H87B 109.5 . . ?
C85A C87A H87C 109.5 . . ?
H87A C87A H87C 109.5 . . ?
H87B C87A H87C 109.5 . . ?
C85A C88A H88A 109.5 . . ?
C85A C88A H88B 109.5 . . ?
H88A C88A H88B 109.5 . . ?
C85A C88A H88C 109.5 . . ?
H88A C88A H88C 109.5 . . ?
H88B C88A H88C 109.5 . . ?
C84A C89A C90A 124.5(8) . . ?
C84A C89A H89A 117.7 . . ?
C90A C89A H89A 117.7 . . ?
C95A C90A C89A 116.0(8) . . ?
C95A C90A C91A 123.1(8) . . ?
C89A C90A C91A 120.8(8) . . ?
C92A C91A C94A 108.7(10) . . ?
C92A C91A C90A 113.9(10) . . ?
C94A C91A C90A 109.6(8) . . ?
C92A C91A C93A 106.7(10) . . ?
C94A C91A C93A 109.4(9) . . ?
C90A C91A C93A 108.4(10) . . ?
C91A C92A H92A 109.5 . . ?
C91A C92A H92B 109.5 . . ?
H92A C92A H92B 109.5 . . ?
C91A C92A H92C 109.5 . . ?
H92A C92A H92C 109.5 . . ?
H92B C92A H92C 109.5 . . ?
C91A C93A H93A 109.5 . . ?
C91A C93A H93B 109.5 . . ?
H93A C93A H93B 109.5 . . ?
C91A C93A H93C 109.5 . . ?
H93A C93A H93C 109.5 . . ?
H93B C93A H93C 109.5 . . ?
C91A C94A H94A 109.5 . . ?
C91A C94A H94B 109.5 . . ?
H94A C94A H94B 109.5 . . ?
C91A C94A H94C 109.5 . . ?
H94A C94A H94C 109.5 . . ?
H94B C94A H94C 109.5 . . ?
O12A C95A C90A 120.2(8) . . ?
O12A C95A C96A 118.3(8) . . ?
C90A C95A C96A 121.5(8) . . ?
C83A C96A C95A 127.7(15) . . ?
C83A C96A O11 114.2(14) . . ?
C95A C96A O11 118.0(8) . . ?
C95B O12B H12B 109.5 . . ?
C82 C83B C84B 118.4(13) . . ?
C82 C83B C96B 114(2) . . ?
C84B C83B C96B 127(2) . . ?
C83B C84B C89B 116.2(13) . . ?
C83B C84B C85B 126.6(13) . . ?
C89B C84B C85B 117.2(8) . . ?
C88B C85B C84B 113.5(9) . . ?
C88B C85B C86B 105.3(9) . . ?
C84B C85B C86B 110.2(8) . . ?
C88B C85B C87B 105.6(9) . . ?
C84B C85B C87B 109.9(9) . . ?
C86B C85B C87B 112.2(9) . . ?
C85B C86B H86D 109.5 . . ?
C85B C86B H86E 109.5 . . ?
H86D C86B H86E 109.5 . . ?
C85B C86B H86F 109.5 . . ?
H86D C86B H86F 109.5 . . ?
H86E C86B H86F 109.5 . . ?
C85B C87B H87D 109.5 . . ?
C85B C87B H87E 109.5 . . ?
H87D C87B H87E 109.5 . . ?
C85B C87B H87F 109.5 . . ?
H87D C87B H87F 109.5 . . ?
H87E C87B H87F 109.5 . . ?
C85B C88B H88D 109.5 . . ?
C85B C88B H88E 109.5 . . ?
H88D C88B H88E 109.5 . . ?
C85B C88B H88F 109.5 . . ?
H88D C88B H88F 109.5 . . ?
H88E C88B H88F 109.5 . . ?
C84B C89B C90B 124.0(9) . . ?
C84B C89B H89B 118.0 . . ?
C90B C89B H89B 118.0 . . ?
C89B C90B C95B 116.7(9) . . ?
C89B C90B C91B 120.5(8) . . ?
C95B C90B C91B 122.4(9) . . ?
C94B C91B C92B 106.8(11) . . ?
C94B C91B C90B 111.5(12) . . ?
C92B C91B C90B 112.4(9) . . ?
C94B C91B C93B 109.6(15) . . ?
C92B C91B C93B 108.0(9) . . ?
C90B C91B C93B 108.4(9) . . ?
C91B C92B H92D 109.5 . . ?
C91B C92B H92E 109.5 . . ?
H92D C92B H92E 109.5 . . ?
C91B C92B H92F 109.5 . . ?
H92D C92B H92F 109.5 . . ?
H92E C92B H92F 109.5 . . ?
C91B C93B H93D 109.5 . . ?
C91B C93B H93E 109.5 . . ?
H93D C93B H93E 109.5 . . ?
C91B C93B H93F 109.5 . . ?
H93D C93B H93F 109.5 . . ?
H93E C93B H93F 109.5 . . ?
C91B C94B H94D 109.5 . . ?
C91B C94B H94E 109.5 . . ?
H94D C94B H94E 109.5 . . ?
C91B C94B H94F 109.5 . . ?
H94D C94B H94F 109.5 . . ?
H94E C94B H94F 109.5 . . ?
O12B C95B C90B 122.4(8) . . ?
O12B C95B C96B 116.6(9) . . ?
C90B C95B C96B 120.8(9) . . ?
O11 C96B C95B 110.8(10) . . ?
O11 C96B C83B 132.5(16) . . ?
C95B C96B C83B 115.0(16) . . ?
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
Cl1 C97 1.769(6) . ?
Cl2 C97 1.740(6) . ?
Cl3 C97 1.760(7) . ?
Al02 O2 1.839(4) . ?
Al02 O5 1.862(3) . ?
Al02 O3 1.863(3) . ?
Al02 O4 1.921(3) . ?
Al02 N2 2.018(4) . ?
Al02 N1 2.033(5) . ?
Al04 O11 1.840(4) . ?
Al04 O10 1.854(3) . ?
Al04 O8 1.866(3) . ?
Al04 O9 1.898(4) . ?
Al04 N6 2.009(6) . ?
Al04 N5 2.014(6) . ?
O1 C14 1.380(8) . ?
O1 H1 0.8400 . ?
O2 C13 1.340(5) . ?
O3 C33 1.321(5) . ?
O4 C46 1.325(5) . ?
O5 C32 1.336(5) . ?
O6 C31 1.369(6) . ?
O6 H6 0.8400 . ?
O7 C78 1.377(5) . ?
O7 H7 0.8400 . ?
O8 C79 1.324(6) . ?
O9 C64 1.338(5) . ?
O10 C63 1.331(6) . ?
O11 C96B 1.285(13) . ?
O11 C96A 1.452(12) . ?
O13 C98 1.435(6) . ?
O13 H13 0.8400 . ?
O14 C99 1.431(7) . ?
O14 H14 0.8400 . ?
N1 C15 1.283(6) . ?
N1 C16 1.475(8) . ?
N2 C18 1.293(5) . ?
N2 C17 1.457(6) . ?
N3 C47 1.309(5) . ?
N3 C48 1.454(5) . ?
N3 H3 0.8800 . ?
N4 C50 1.307(5) . ?
N4 C49 1.452(5) . ?
N4 H4 0.8800 . ?
N5 C65 1.281(11) . ?
N5 C80 1.483(9) . ?
N6 C82 1.260(10) . ?
N6 C81 1.483(9) . ?
C1 C5 1.523(11) . ?
C1 C2 1.530(11) . ?
C1 C3 1.542(7) . ?
C1 C4 1.545(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C14 1.394(7) . ?
C5 C6 1.416(10) . ?
C6 C7 1.375(10) . ?
C6 H6A 0.9500 . ?
C7 C12 1.435(7) . ?
C7 C8 1.552(10) . ?
C8 C11 1.524(10) . ?
C8 C10 1.555(8) . ?
C8 C9 1.564(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.408(9) . ?
C12 C15 1.449(9) . ?
C13 C14 1.394(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.520(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.456(7) . ?
C18 H18 0.9500 . ?
C19 C32 1.421(7) . ?
C19 C20 1.423(6) . ?
C20 C25 1.397(6) . ?
C20 C21 1.545(7) . ?
C21 C23 1.538(6) . ?
C21 C24 1.540(7) . ?
C21 C22 1.544(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.402(7) . ?
C25 H25 0.9500 . ?
C26 C31 1.390(6) . ?
C26 C27 1.542(7) . ?
C27 C30 1.532(9) . ?
C27 C29 1.538(7) . ?
C27 C28 1.550(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.413(7) . ?
C33 C34 1.387(5) . ?
C33 C46 1.422(6) . ?
C34 C39 1.420(6) . ?
C34 C35 1.536(5) . ?
C35 C37 1.525(6) . ?
C35 C36 1.528(6) . ?
C35 C38 1.538(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.377(6) . ?
C39 H39 0.9500 . ?
C40 C45 1.443(5) . ?
C40 C41 1.542(6) . ?
C41 C43 1.540(7) . ?
C41 C42 1.542(6) . ?
C41 C44 1.543(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.416(6) . ?
C45 C47 1.420(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.531(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.432(6) . ?
C50 H50 0.9500 . ?
C51 C64 1.401(7) . ?
C51 C52 1.455(6) . ?
C52 C57 1.377(7) . ?
C52 C53 1.534(7) . ?
C53 C54 1.537(6) . ?
C53 C56 1.544(6) . ?
C53 C55 1.553(6) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.413(8) . ?
C57 H57 0.9500 . ?
C58 C63 1.394(6) . ?
C58 C59 1.531(8) . ?
C59 C61 1.519(16) . ?
C59 C60 1.528(8) . ?
C59 C62 1.560(13) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.410(6) . ?
C65 C66 1.455(11) . ?
C65 H65 0.9500 . ?
C66 C67 1.421(10) . ?
C66 C79 1.435(7) . ?
C67 C72 1.370(10) . ?
C67 C68 1.541(8) . ?
C68 C69 1.537(12) . ?
C68 C70 1.540(10) . ?
C68 C71 1.543(16) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.417(7) . ?
C72 H72 0.9500 . ?
C73 C78 1.381(7) . ?
C73 C74 1.527(9) . ?
C74 C77 1.533(10) . ?
C74 C76 1.540(7) . ?
C74 C75 1.542(7) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.404(7) . ?
C80 C81 1.507(13) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83B 1.28(3) . ?
C82 C83A 1.63(3) . ?
C82 H82 0.9500 . ?
C97 H97 1.0000 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
O12A C95A 1.367(10) . ?
O12A H12A 0.8400 . ?
C83A C96A 1.381(16) . ?
C83A C84A 1.57(3) . ?
C84A C89A 1.401(16) . ?
C84A C85A 1.527(13) . ?
C85A C87A 1.548(14) . ?
C85A C86A 1.551(19) . ?
C85A C88A 1.551(18) . ?
C86A H86A 0.9800 . ?
C86A H86B 0.9800 . ?
C86A H86C 0.9800 . ?
C87A H87A 0.9800 . ?
C87A H87B 0.9800 . ?
C87A H87C 0.9800 . ?
C88A H88A 0.9800 . ?
C88A H88B 0.9800 . ?
C88A H88C 0.9800 . ?
C89A C90A 1.410(12) . ?
C89A H89A 0.9500 . ?
C90A C95A 1.396(12) . ?
C90A C91A 1.535(16) . ?
C91A C92A 1.526(16) . ?
C91A C94A 1.528(16) . ?
C91A C93A 1.540(14) . ?
C92A H92A 0.9800 . ?
C92A H92B 0.9800 . ?
C92A H92C 0.9800 . ?
C93A H93A 0.9800 . ?
C93A H93B 0.9800 . ?
C93A H93C 0.9800 . ?
C94A H94A 0.9800 . ?
C94A H94B 0.9800 . ?
C94A H94C 0.9800 . ?
C95A C96A 1.403(15) . ?
O12B C95B 1.348(11) . ?
O12B H12B 0.8400 . ?
C83B C84B 1.29(3) . ?
C83B C96B 1.43(2) . ?
C84B C89B 1.396(14) . ?
C84B C85B 1.534(14) . ?
C85B C88B 1.534(13) . ?
C85B C86B 1.549(17) . ?
C85B C87B 1.569(14) . ?
C86B H86D 0.9800 . ?
C86B H86E 0.9800 . ?
C86B H86F 0.9800 . ?
C87B H87D 0.9800 . ?
C87B H87E 0.9800 . ?
C87B H87F 0.9800 . ?
C88B H88D 0.9800 . ?
C88B H88E 0.9800 . ?
C88B H88F 0.9800 . ?
C89B C90B 1.400(14) . ?
C89B H89B 0.9500 . ?
C90B C95B 1.411(13) . ?
C90B C91B 1.538(13) . ?
C91B C94B 1.51(2) . ?
C91B C92B 1.534(14) . ?
C91B C93B 1.556(16) . ?
C92B H92D 0.9800 . ?
C92B H92E 0.9800 . ?
C92B H92F 0.9800 . ?
C93B H93D 0.9800 . ?
C93B H93E 0.9800 . ?
C93B H93F 0.9800 . ?
C94B H94D 0.9800 . ?
C94B H94E 0.9800 . ?
C94B H94F 0.9800 . ?
C95B C96B 1.418(16) . ?
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 Al02 O2 C13 -150.1(5) . . . . ?
O3 Al02 O2 C13 37.0(5) . . . . ?
O4 Al02 O2 C13 121.5(5) . . . . ?
N2 Al02 O2 C13 -81.4(7) . . . . ?
N1 Al02 O2 C13 -47.9(5) . . . . ?
O2 Al02 O3 C33 112.0(3) . . . . ?
O4 Al02 O3 C33 7.6(3) . . . . ?
N2 Al02 O3 C33 -83.7(3) . . . . ?
N1 Al02 O3 C33 -162.0(3) . . . . ?
O2 Al02 O5 C32 -145.7(4) . . . . ?
O4 Al02 O5 C32 -40.9(4) . . . . ?
N2 Al02 O5 C32 51.0(4) . . . . ?
N1 Al02 O5 C32 128.1(4) . . . . ?
O11 Al04 O8 C79 -147.1(4) . . . . ?
O9 Al04 O8 C79 -44.0(4) . . . . ?
N6 Al04 O8 C79 126.8(4) . . . . ?
N5 Al04 O8 C79 48.1(4) . . . . ?
O11 Al04 O9 C64 -100.7(3) . . . . ?
O10 Al04 O9 C64 -6.1(3) . . . . ?
O8 Al04 O9 C64 172.5(3) . . . . ?
N6 Al04 O9 C64 32.2(11) . . . . ?
N5 Al04 O9 C64 88.6(3) . . . . ?
O11 Al04 O10 C63 105.8(4) . . . . ?
O9 Al04 O10 C63 3.4(4) . . . . ?
N6 Al04 O10 C63 -167.9(5) . . . . ?
N5 Al04 O10 C63 -88.1(5) . . . . ?
O10 Al04 O11 C96B 35.7(7) . . . . ?
O8 Al04 O11 C96B -151.5(7) . . . . ?
O9 Al04 O11 C96B 120.5(7) . . . . ?
N6 Al04 O11 C96B -49.2(7) . . . . ?
N5 Al04 O11 C96B -91.8(10) . . . . ?
O10 Al04 O11 C96A 44.1(7) . . . . ?
O8 Al04 O11 C96A -143.1(7) . . . . ?
O9 Al04 O11 C96A 128.9(7) . . . . ?
N6 Al04 O11 C96A -40.8(7) . . . . ?
N5 Al04 O11 C96A -83.4(10) . . . . ?
C2 C1 C5 C14 54.6(7) . . . . ?
C3 C1 C5 C14 -66.1(8) . . . . ?
C4 C1 C5 C14 173.0(5) . . . . ?
C2 C1 C5 C6 -123.9(5) . . . . ?
C3 C1 C5 C6 115.4(6) . . . . ?
C4 C1 C5 C6 -5.4(8) . . . . ?
C14 C5 C6 C7 -3.4(8) . . . . ?
C1 C5 C6 C7 175.1(5) . . . . ?
C5 C6 C7 C12 -0.2(8) . . . . ?
C5 C6 C7 C8 -178.9(5) . . . . ?
C6 C7 C8 C11 113.2(6) . . . . ?
C12 C7 C8 C11 -65.5(6) . . . . ?
C6 C7 C8 C10 -119.5(6) . . . . ?
C12 C7 C8 C10 61.7(7) . . . . ?
C6 C7 C8 C9 -4.7(7) . . . . ?
C12 C7 C8 C9 176.6(5) . . . . ?
C6 C7 C12 C13 2.5(7) . . . . ?
C8 C7 C12 C13 -178.7(5) . . . . ?
C6 C7 C12 C15 -174.0(5) . . . . ?
C8 C7 C12 C15 4.7(7) . . . . ?
Al02 O2 C13 C14 -137.0(4) . . . . ?
Al02 O2 C13 C12 43.6(7) . . . . ?
C7 C12 C13 O2 178.2(4) . . . . ?
C15 C12 C13 O2 -5.1(7) . . . . ?
C7 C12 C13 C14 -1.2(7) . . . . ?
C15 C12 C13 C14 175.5(5) . . . . ?
C6 C5 C14 O1 -178.0(5) . . . . ?
C1 C5 C14 O1 3.5(8) . . . . ?
C6 C5 C14 C13 4.8(8) . . . . ?
C1 C5 C14 C13 -173.7(5) . . . . ?
O2 C13 C14 O1 0.6(7) . . . . ?
C12 C13 C14 O1 180.0(5) . . . . ?
O2 C13 C14 C5 177.9(5) . . . . ?
C12 C13 C14 C5 -2.7(8) . . . . ?
C16 N1 C15 C12 -171.2(4) . . . . ?
Al02 N1 C15 C12 -10.4(7) . . . . ?
C13 C12 C15 N1 -10.6(7) . . . . ?
C7 C12 C15 N1 166.0(5) . . . . ?
C15 N1 C16 C17 131.4(4) . . . . ?
Al02 N1 C16 C17 -31.1(5) . . . . ?
C18 N2 C17 C16 117.9(5) . . . . ?
Al02 N2 C17 C16 -48.2(4) . . . . ?
N1 C16 C17 N2 48.8(4) . . . . ?
C17 N2 C18 C19 -161.2(4) . . . . ?
Al02 N2 C18 C19 3.2(6) . . . . ?
N2 C18 C19 C32 29.7(6) . . . . ?
N2 C18 C19 C20 -160.2(4) . . . . ?
C32 C19 C20 C25 7.0(6) . . . . ?
C18 C19 C20 C25 -162.7(4) . . . . ?
C32 C19 C20 C21 -170.4(4) . . . . ?
C18 C19 C20 C21 19.8(6) . . . . ?
C25 C20 C21 C23 -19.2(5) . . . . ?
C19 C20 C21 C23 158.1(4) . . . . ?
C25 C20 C21 C24 -137.1(4) . . . . ?
C19 C20 C21 C24 40.2(5) . . . . ?
C25 C20 C21 C22 100.0(5) . . . . ?
C19 C20 C21 C22 -82.6(5) . . . . ?
C19 C20 C25 C26 -1.2(6) . . . . ?
C21 C20 C25 C26 176.3(4) . . . . ?
C20 C25 C26 C31 -3.6(7) . . . . ?
C20 C25 C26 C27 178.2(5) . . . . ?
C31 C26 C27 C30 -64.1(6) . . . . ?
C25 C26 C27 C30 114.0(5) . . . . ?
C31 C26 C27 C29 175.4(5) . . . . ?
C25 C26 C27 C29 -6.4(7) . . . . ?
C31 C26 C27 C28 56.8(7) . . . . ?
C25 C26 C27 C28 -125.0(5) . . . . ?
C25 C26 C31 O6 -176.6(5) . . . . ?
C27 C26 C31 O6 1.7(8) . . . . ?
C25 C26 C31 C32 2.5(7) . . . . ?
C27 C26 C31 C32 -179.3(5) . . . . ?
Al02 O5 C32 C31 147.5(4) . . . . ?
Al02 O5 C32 C19 -35.8(6) . . . . ?
O6 C31 C32 O5 -0.8(7) . . . . ?
C26 C31 C32 O5 -179.9(5) . . . . ?
O6 C31 C32 C19 -177.7(4) . . . . ?
C26 C31 C32 C19 3.2(7) . . . . ?
C20 C19 C32 O5 175.2(4) . . . . ?
C18 C19 C32 O5 -14.3(6) . . . . ?
C20 C19 C32 C31 -8.1(7) . . . . ?
C18 C19 C32 C31 162.4(4) . . . . ?
Al02 O3 C33 C34 -178.1(3) . . . . ?
Al02 O3 C33 C46 -2.4(4) . . . . ?
O3 C33 C34 C39 -172.8(4) . . . . ?
C46 C33 C34 C39 11.6(5) . . . . ?
O3 C33 C34 C35 8.5(6) . . . . ?
C46 C33 C34 C35 -167.0(3) . . . . ?
C33 C34 C35 C37 -65.1(5) . . . . ?
C39 C34 C35 C37 116.3(4) . . . . ?
C33 C34 C35 C36 55.6(5) . . . . ?
C39 C34 C35 C36 -123.1(4) . . . . ?
C33 C34 C35 C38 174.6(4) . . . . ?
C39 C34 C35 C38 -4.0(5) . . . . ?
C33 C34 C39 C40 -3.7(6) . . . . ?
C35 C34 C39 C40 174.9(4) . . . . ?
C34 C39 C40 C45 -5.5(6) . . . . ?
C34 C39 C40 C41 175.3(4) . . . . ?
C39 C40 C41 C43 -125.5(4) . . . . ?
C45 C40 C41 C43 55.3(5) . . . . ?
C39 C40 C41 C42 -8.5(6) . . . . ?
C45 C40 C41 C42 172.3(4) . . . . ?
C39 C40 C41 C44 109.4(4) . . . . ?
C45 C40 C41 C44 -69.7(5) . . . . ?
C39 C40 C45 C46 6.3(5) . . . . ?
C41 C40 C45 C46 -174.4(4) . . . . ?
C39 C40 C45 C47 -171.1(4) . . . . ?
C41 C40 C45 C47 8.1(6) . . . . ?
Al02 O4 C46 C45 -167.2(3) . . . . ?
Al02 O4 C46 C33 13.3(4) . . . . ?
C47 C45 C46 O4 -0.2(5) . . . . ?
C40 C45 C46 O4 -177.8(3) . . . . ?
C47 C45 C46 C33 179.2(3) . . . . ?
C40 C45 C46 C33 1.6(5) . . . . ?
O3 C33 C46 O4 -7.5(5) . . . . ?
C34 C33 C46 O4 168.6(3) . . . . ?
O3 C33 C46 C45 173.0(3) . . . . ?
C34 C33 C46 C45 -10.9(5) . . . . ?
C48 N3 C47 C45 -176.1(3) . . . . ?
C46 C45 C47 N3 2.2(6) . . . . ?
C40 C45 C47 N3 179.7(4) . . . . ?
C47 N3 C48 C49 93.1(5) . . . . ?
C50 N4 C49 C48 98.4(5) . . . . ?
N3 C48 C49 N4 -65.4(5) . . . . ?
C49 N4 C50 C51 -175.4(4) . . . . ?
N4 C50 C51 C64 -1.6(6) . . . . ?
N4 C50 C51 C52 177.8(4) . . . . ?
C64 C51 C52 C57 -0.2(6) . . . . ?
C50 C51 C52 C57 -179.6(5) . . . . ?
C64 C51 C52 C53 178.8(4) . . . . ?
C50 C51 C52 C53 -0.6(7) . . . . ?
C57 C52 C53 C54 119.8(5) . . . . ?
C51 C52 C53 C54 -59.1(5) . . . . ?
C57 C52 C53 C56 0.8(6) . . . . ?
C51 C52 C53 C56 -178.1(4) . . . . ?
C57 C52 C53 C55 -116.4(5) . . . . ?
C51 C52 C53 C55 64.6(5) . . . . ?
C51 C52 C57 C58 -1.6(9) . . . . ?
C53 C52 C57 C58 179.4(6) . . . . ?
C52 C57 C58 C63 -0.3(11) . . . . ?
C52 C57 C58 C59 177.6(8) . . . . ?
C63 C58 C59 C61 60.3(10) . . . . ?
C57 C58 C59 C61 -117.5(7) . . . . ?
C63 C58 C59 C60 -177.2(8) . . . . ?
C57 C58 C59 C60 5.0(14) . . . . ?
C63 C58 C59 C62 -58.9(11) . . . . ?
C57 C58 C59 C62 123.3(7) . . . . ?
Al04 O10 C63 C58 -178.3(6) . . . . ?
Al04 O10 C63 C64 -0.1(7) . . . . ?
C57 C58 C63 O10 -178.0(6) . . . . ?
C59 C58 C63 O10 4.1(12) . . . . ?
C57 C58 C63 C64 3.9(10) . . . . ?
C59 C58 C63 C64 -173.9(8) . . . . ?
Al04 O9 C64 C51 -173.1(3) . . . . ?
Al04 O9 C64 C63 7.5(5) . . . . ?
C50 C51 C64 O9 4.2(6) . . . . ?
C52 C51 C64 O9 -175.2(4) . . . . ?
C50 C51 C64 C63 -176.5(5) . . . . ?
C52 C51 C64 C63 4.1(7) . . . . ?
O10 C63 C64 O9 -4.9(7) . . . . ?
C58 C63 C64 O9 173.4(5) . . . . ?
O10 C63 C64 C51 175.7(5) . . . . ?
C58 C63 C64 C51 -6.0(9) . . . . ?
C80 N5 C65 C66 -158.9(5) . . . . ?
Al04 N5 C65 C66 4.1(9) . . . . ?
N5 C65 C66 C67 -163.1(6) . . . . ?
N5 C65 C66 C79 29.7(8) . . . . ?
C79 C66 C67 C72 4.6(8) . . . . ?
C65 C66 C67 C72 -162.0(5) . . . . ?
C79 C66 C67 C68 -171.9(5) . . . . ?
C65 C66 C67 C68 21.4(8) . . . . ?
C72 C67 C68 C69 -132.9(8) . . . . ?
C66 C67 C68 C69 43.6(10) . . . . ?
C72 C67 C68 C70 103.8(10) . . . . ?
C66 C67 C68 C70 -79.7(10) . . . . ?
C72 C67 C68 C71 -15.0(8) . . . . ?
C66 C67 C68 C71 161.5(6) . . . . ?
C66 C67 C72 C73 1.5(8) . . . . ?
C68 C67 C72 C73 178.1(5) . . . . ?
C67 C72 C73 C78 -3.7(8) . . . . ?
C67 C72 C73 C74 175.6(5) . . . . ?
C78 C73 C74 C77 -59.8(7) . . . . ?
C72 C73 C74 C77 121.0(5) . . . . ?
C78 C73 C74 C76 -179.3(6) . . . . ?
C72 C73 C74 C76 1.5(8) . . . . ?
C78 C73 C74 C75 61.0(7) . . . . ?
C72 C73 C74 C75 -118.1(6) . . . . ?
C72 C73 C78 O7 179.5(5) . . . . ?
C74 C73 C78 O7 0.3(8) . . . . ?
C72 C73 C78 C79 -0.6(8) . . . . ?
C74 C73 C78 C79 -179.8(5) . . . . ?
Al04 O8 C79 C78 152.3(4) . . . . ?
Al04 O8 C79 C66 -30.9(7) . . . . ?
O7 C78 C79 O8 3.5(7) . . . . ?
C73 C78 C79 O8 -176.4(5) . . . . ?
O7 C78 C79 C66 -173.5(5) . . . . ?
C73 C78 C79 C66 6.6(8) . . . . ?
C67 C66 C79 O8 174.6(5) . . . . ?
C65 C66 C79 O8 -17.3(7) . . . . ?
C67 C66 C79 C78 -8.6(8) . . . . ?
C65 C66 C79 C78 159.4(5) . . . . ?
C65 N5 C80 C81 118.0(8) . . . . ?
Al04 N5 C80 C81 -47.3(6) . . . . ?
C82 N6 C81 C80 131.7(7) . . . . ?
Al04 N6 C81 C80 -29.6(7) . . . . ?
N5 C80 C81 N6 47.9(8) . . . . ?
C81 N6 C82 C83B -165.5(10) . . . . ?
Al04 N6 C82 C83B -6.0(13) . . . . ?
C81 N6 C82 C83A 179.9(7) . . . . ?
Al04 N6 C82 C83A -20.6(10) . . . . ?
N6 C82 C83A C96A -7.4(16) . . . . ?
N6 C82 C83A C84A 174.7(9) . . . . ?
C96A C83A C84A C89A -2.8(15) . . . . ?
C82 C83A C84A C89A 175.4(10) . . . . ?
C96A C83A C84A C85A 174.8(10) . . . . ?
C82 C83A C84A C85A -7.1(18) . . . . ?
C89A C84A C85A C87A -110.1(12) . . . . ?
C83A C84A C85A C87A 72.3(15) . . . . ?
C89A C84A C85A C86A 126.3(11) . . . . ?
C83A C84A C85A C86A -51.3(14) . . . . ?
C89A C84A C85A C88A 6.1(14) . . . . ?
C83A C84A C85A C88A -171.5(11) . . . . ?
C85A C84A C89A C90A -177.5(8) . . . . ?
C83A C84A C89A C90A 0.2(15) . . . . ?
C84A C89A C90A C95A 2.8(13) . . . . ?
C84A C89A C90A C91A -176.0(9) . . . . ?
C95A C90A C91A C92A -179.4(9) . . . . ?
C89A C90A C91A C92A -0.8(13) . . . . ?
C95A C90A C91A C94A -57.4(11) . . . . ?
C89A C90A C91A C94A 121.3(9) . . . . ?
C95A C90A C91A C93A 62.0(12) . . . . ?
C89A C90A C91A C93A -119.4(10) . . . . ?
C89A C90A C95A O12A 177.7(8) . . . . ?
C91A C90A C95A O12A -3.6(13) . . . . ?
C89A C90A C95A C96A -3.1(13) . . . . ?
C91A C90A C95A C96A 175.6(9) . . . . ?
C84A C83A C96A C95A 2.6(18) . . . . ?
C82 C83A C96A C95A -175.7(10) . . . . ?
C84A C83A C96A O11 -174.2(8) . . . . ?
C82 C83A C96A O11 7.6(16) . . . . ?
O12A C95A C96A C83A 179.5(11) . . . . ?
C90A C95A C96A C83A 0.3(17) . . . . ?
O12A C95A C96A O11 -3.8(13) . . . . ?
C90A C95A C96A O11 176.9(8) . . . . ?
Al04 O11 C96A C83A 25.3(13) . . . . ?
Al04 O11 C96A C95A -151.8(6) . . . . ?
N6 C82 C83B C84B 160.1(12) . . . . ?
N6 C82 C83B C96B -13(2) . . . . ?
C82 C83B C84B C89B 180.0(13) . . . . ?
C96B C83B C84B C89B -8(3) . . . . ?
C82 C83B C84B C85B 3(3) . . . . ?
C96B C83B C84B C85B 175.2(14) . . . . ?
C83B C84B C85B C88B 177.5(15) . . . . ?
C89B C84B C85B C88B 0.8(15) . . . . ?
C83B C84B C85B C86B -64.6(17) . . . . ?
C89B C84B C85B C86B 118.7(11) . . . . ?
C83B C84B C85B C87B 59.5(18) . . . . ?
C89B C84B C85B C87B -117.2(11) . . . . ?
C83B C84B C89B C90B 4.6(19) . . . . ?
C85B C84B C89B C90B -178.4(10) . . . . ?
C84B C89B C90B C95B -3.0(16) . . . . ?
C84B C89B C90B C91B 169.8(10) . . . . ?
C89B C90B C91B C94B 134.0(15) . . . . ?
C95B C90B C91B C94B -53.7(17) . . . . ?
C89B C90B C91B C92B 14.1(15) . . . . ?
C95B C90B C91B C92B -173.6(10) . . . . ?
C89B C90B C91B C93B -105.2(11) . . . . ?
C95B C90B C91B C93B 67.1(12) . . . . ?
C89B C90B C95B O12B -179.6(10) . . . . ?
C91B C90B C95B O12B 7.8(16) . . . . ?
C89B C90B C95B C96B 4.5(15) . . . . ?
C91B C90B C95B C96B -168.2(10) . . . . ?
Al04 O11 C96B C95B -141.7(8) . . . . ?
Al04 O11 C96B C83B 54.4(18) . . . . ?
O12B C95B C96B O11 9.8(14) . . . . ?
C90B C95B C96B O11 -174.0(9) . . . . ?
O12B C95B C96B C83B 176.7(12) . . . . ?
C90B C95B C96B C83B -7.1(17) . . . . ?
C82 C83B C96B O11 -15(3) . . . . ?
C84B C83B C96B O11 172.7(14) . . . . ?
C82 C83B C96B C95B -178.3(12) . . . . ?
C84B C83B C96B C95B 9(3) . . . . ?
