# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_albianoophnco
_database_code_depnum_ccdc_archive 'CCDC 2310812'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;IOMC RAS
Russia
;
_audit_update_record             
;
2023-11-28 deposited with the CCDC.	2024-02-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C94 H100 Al2 N5 O3'
_chemical_formula_weight         1401.74

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.6752(2)
_cell_length_b                   13.47470(10)
_cell_length_c                   25.0384(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.4280(10)
_cell_angle_gamma                90
_cell_volume                     7920.62(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    29119
_cell_measurement_theta_min      2.3090
_cell_measurement_theta_max      32.2180

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_F_000             2996
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.575
_exptl_crystal_size_mid          0.307
_exptl_crystal_size_min          0.286
_exptl_absorpt_coefficient_mu    0.091
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            156778
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.228
_diffrn_reflns_theta_max         30.508
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             24148
_reflns_number_gt                16400
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2022.3.0'
_computing_publication_material  'Mercury 2022.3.0'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0639P)²+3.4296P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24148
_refine_ls_number_parameters     984
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1473
_refine_ls_wR_factor_gt          0.1270
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.22381(2) 0.35240(3) 0.69053(2) 0.01781(9) Uani 1 1 d . . . . .
Al2 Al 0.28099(2) 0.51864(3) 0.74790(2) 0.01937(10) Uani 1 1 d . . . . .
O1 O 0.26074(4) 0.39819(8) 0.74761(4) 0.0219(2) Uani 1 1 d . . . . .
O2 O 0.27019(5) 0.56529(9) 0.68161(5) 0.0261(2) Uani 1 1 d . . . . .
O3 O 0.20962(5) 0.44883(8) 0.64347(4) 0.0259(2) Uani 1 1 d . . . . .
N1 N 0.24951(5) 0.24472(9) 0.65054(5) 0.0191(2) Uani 1 1 d . . . . .
N2 N 0.15715(5) 0.27902(9) 0.69756(5) 0.0176(2) Uani 1 1 d . . . . .
N3 N 0.25035(5) 0.61731(9) 0.79077(5) 0.0187(2) Uani 1 1 d . . . . .
N4 N 0.35456(5) 0.55318(9) 0.78146(5) 0.0203(3) Uani 1 1 d . . . . .
N5 N 0.22654(7) 0.59228(11) 0.59745(6) 0.0310(3) Uani 1 1 d . . . . .
C1 C 0.20699(6) 0.17887(11) 0.64154(6) 0.0174(3) Uani 1 1 d . . . . .
C2 C 0.15699(6) 0.19754(11) 0.66690(6) 0.0169(3) Uani 1 1 d . . . . .
C3 C 0.11661(6) 0.11689(11) 0.65329(6) 0.0176(3) Uani 1 1 d . . . . .
C4 C 0.14346(6) 0.05279(11) 0.61918(6) 0.0186(3) Uani 1 1 d . . . . .
C5 C 0.19920(6) 0.08540(11) 0.61207(6) 0.0185(3) Uani 1 1 d . . . . .
C6 C 0.23182(7) 0.02619(12) 0.58313(6) 0.0228(3) Uani 1 1 d . . . . .
H6A H 0.269646 0.044624 0.578607 0.027 Uiso 1 1 calc R U . . .
C7 C 0.20758(7) -0.06280(12) 0.56029(6) 0.0252(3) Uani 1 1 d . . . . .
H7A H 0.229965 -0.103993 0.540496 0.030 Uiso 1 1 calc R U . . .
C8 C 0.15291(7) -0.09183(12) 0.56567(6) 0.0245(3) Uani 1 1 d . . . . .
H8A H 0.137820 -0.150750 0.548539 0.029 Uiso 1 1 calc R U . . .
C9 C 0.11884(7) -0.03410(11) 0.59676(6) 0.0211(3) Uani 1 1 d . . . . .
C10 C 0.06323(7) -0.05679(12) 0.60930(6) 0.0240(3) Uani 1 1 d . . . . .
H10A H 0.044046 -0.114429 0.594551 0.029 Uiso 1 1 calc R U . . .
C11 C 0.03735(6) 0.00436(12) 0.64260(6) 0.0234(3) Uani 1 1 d . . . . .
H11A H 0.000450 -0.012771 0.650636 0.028 Uiso 1 1 calc R U . . .
C12 C 0.06331(6) 0.09214(11) 0.66558(6) 0.0208(3) Uani 1 1 d . . . . .
H12A H 0.044447 0.132690 0.688780 0.025 Uiso 1 1 calc R U . . .
C13 C 0.30164(6) 0.22461(11) 0.62873(6) 0.0212(3) Uani 1 1 d . . . . .
C14 C 0.34574(7) 0.17757(13) 0.66221(7) 0.0272(3) Uani 1 1 d . . . . .
C15 C 0.39418(7) 0.15001(15) 0.63935(8) 0.0347(4) Uani 1 1 d . . . . .
H15A H 0.424422 0.116828 0.660844 0.042 Uiso 1 1 calc R U . . .
C16 C 0.39886(7) 0.17014(15) 0.58608(8) 0.0372(4) Uani 1 1 d . . . . .
H16A H 0.431661 0.149109 0.570971 0.045 Uiso 1 1 calc R U . . .
C17 C 0.35608(7) 0.22070(14) 0.55467(8) 0.0322(4) Uani 1 1 d . . . . .
H17A H 0.360349 0.235754 0.518340 0.039 Uiso 1 1 calc R U . . .
C18 C 0.30656(7) 0.25024(12) 0.57524(7) 0.0250(3) Uani 1 1 d . . . . .
C19 C 0.34128(8) 0.15523(15) 0.72089(7) 0.0346(4) Uani 1 1 d . . . . .
H19A H 0.308613 0.194406 0.731480 0.041 Uiso 1 1 calc R U . . .
C20 C 0.32883(11) 0.0465(2) 0.72894(9) 0.0565(6) Uani 1 1 d . . . . .
H20A H 0.293124 0.028503 0.706769 0.085 Uiso 1 1 calc R U . . .
H20B H 0.325311 0.034413 0.766956 0.085 Uiso 1 1 calc R U . . .
H20C H 0.359992 0.006280 0.718295 0.085 Uiso 1 1 calc R U . . .
C21 C 0.39484(10) 0.18679(19) 0.75743(9) 0.0534(6) Uani 1 1 d . . . . .
H21A H 0.389446 0.175690 0.795117 0.080 Uiso 1 1 calc R U . . .
H21B H 0.402145 0.257377 0.751828 0.080 Uiso 1 1 calc R U . . .
H21C H 0.427339 0.147602 0.748815 0.080 Uiso 1 1 calc R U . . .
C22 C 0.26093(7) 0.30768(13) 0.53975(7) 0.0288(3) Uani 1 1 d . . . . .
H22A H 0.232816 0.332411 0.563199 0.035 Uiso 1 1 calc R U . . .
C23 C 0.22871(9) 0.24282(16) 0.49602(8) 0.0417(5) Uani 1 1 d . . . . .
H23A H 0.211389 0.186682 0.512758 0.063 Uiso 1 1 calc R U . . .
H23B H 0.255212 0.217964 0.472144 0.063 Uiso 1 1 calc R U . . .
H23C H 0.198830 0.282166 0.475084 0.063 Uiso 1 1 calc R U . . .
C24 C 0.28541(9) 0.39785(15) 0.51374(8) 0.0398(4) Uani 1 1 d . . . . .
H24A H 0.306653 0.439017 0.541720 0.060 Uiso 1 1 calc R U . . .
H24B H 0.254269 0.436791 0.494435 0.060 Uiso 1 1 calc R U . . .
H24C H 0.311018 0.375586 0.488373 0.060 Uiso 1 1 calc R U . . .
C25 C 0.11485(6) 0.28654(11) 0.73380(6) 0.0178(3) Uani 1 1 d . . . . .
C26 C 0.11758(6) 0.22014(11) 0.77755(6) 0.0203(3) Uani 1 1 d . . . . .
C27 C 0.07458(7) 0.22539(12) 0.81031(6) 0.0239(3) Uani 1 1 d . . . . .
H27A H 0.074949 0.180602 0.839658 0.029 Uiso 1 1 calc R U . . .
C28 C 0.03123(7) 0.29459(13) 0.80104(7) 0.0267(3) Uani 1 1 d . . . . .
H28A H 0.001944 0.296351 0.823631 0.032 Uiso 1 1 calc R U . . .
C29 C 0.03048(6) 0.36104(12) 0.75902(7) 0.0249(3) Uani 1 1 d . . . . .
H29A H 0.001035 0.409286 0.753609 0.030 Uiso 1 1 calc R U . . .
C30 C 0.07206(6) 0.35884(11) 0.72433(6) 0.0204(3) Uani 1 1 d . . . . .
C31 C 0.16647(7) 0.14706(12) 0.79066(6) 0.0239(3) Uani 1 1 d . . . . .
H31A H 0.181193 0.129977 0.756130 0.029 Uiso 1 1 calc R U . . .
C32 C 0.14819(8) 0.05072(14) 0.81527(9) 0.0392(4) Uani 1 1 d . . . . .
H32A H 0.179588 0.002860 0.817729 0.059 Uiso 1 1 calc R U . . .
H32B H 0.115030 0.023396 0.792544 0.059 Uiso 1 1 calc R U . . .
H32C H 0.138203 0.063945 0.851384 0.059 Uiso 1 1 calc R U . . .
C33 C 0.21508(8) 0.19591(15) 0.82758(8) 0.0385(4) Uani 1 1 d . . . . .
H33A H 0.226768 0.256918 0.810735 0.058 Uiso 1 1 calc R U . . .
H33B H 0.247464 0.150170 0.833473 0.058 Uiso 1 1 calc R U . . .
H33C H 0.202158 0.211974 0.862203 0.058 Uiso 1 1 calc R U . . .
C34 C 0.06969(7) 0.42896(12) 0.67687(7) 0.0251(3) Uani 1 1 d . . . . .
H34A H 0.109830 0.443946 0.671126 0.030 Uiso 1 1 calc R U . . .
C35 C 0.04055(8) 0.37939(15) 0.62540(7) 0.0366(4) Uani 1 1 d . . . . .
H35A H 0.061072 0.318531 0.618482 0.055 Uiso 1 1 calc R U . . .
H35B H 0.040848 0.424972 0.594933 0.055 Uiso 1 1 calc R U . . .
H35C H 0.001107 0.363013 0.629886 0.055 Uiso 1 1 calc R U . . .
C36 C 0.04082(9) 0.52767(14) 0.68648(10) 0.0433(5) Uani 1 1 d . . . . .
H36A H 0.058209 0.556225 0.720699 0.065 Uiso 1 1 calc R U . . .
H36B H 0.000132 0.516492 0.687858 0.065 Uiso 1 1 calc R U . . .
H36C H 0.045609 0.573579 0.657043 0.065 Uiso 1 1 calc R U . . .
C37 C 0.29377(6) 0.67399(11) 0.81230(6) 0.0180(3) Uani 1 1 d . . . . .
C38 C 0.35016(6) 0.63934(11) 0.80726(6) 0.0184(3) Uani 1 1 d . . . . .
C39 C 0.39114(6) 0.71111(11) 0.83279(6) 0.0189(3) Uani 1 1 d . . . . .
C40 C 0.35796(6) 0.78761(11) 0.85229(6) 0.0189(3) Uani 1 1 d . . . . .
C41 C 0.29843(6) 0.76780(11) 0.84192(6) 0.0186(3) Uani 1 1 d . . . . .
C42 C 0.26124(7) 0.83437(12) 0.86044(6) 0.0230(3) Uani 1 1 d . . . . .
H42A H 0.221314 0.822942 0.854826 0.028 Uiso 1 1 calc R U . . .
C43 C 0.28392(7) 0.92025(12) 0.88804(7) 0.0268(3) Uani 1 1 d . . . . .
H43A H 0.258441 0.965769 0.901324 0.032 Uiso 1 1 calc R U . . .
C44 C 0.34139(7) 0.94031(12) 0.89635(7) 0.0270(3) Uani 1 1 d . . . . .
H44A H 0.354707 0.999827 0.914023 0.032 Uiso 1 1 calc R U . . .
C45 C 0.38081(7) 0.87237(12) 0.87860(6) 0.0231(3) Uani 1 1 d . . . . .
C46 C 0.44124(7) 0.88006(12) 0.88524(7) 0.0259(3) Uani 1 1 d . . . . .
H46A H 0.459289 0.936674 0.902440 0.031 Uiso 1 1 calc R U . . .
C47 C 0.47359(7) 0.80593(13) 0.86689(7) 0.0271(3) Uani 1 1 d . . . . .
H47A H 0.513873 0.812522 0.872216 0.033 Uiso 1 1 calc R U . . .
C48 C 0.44949(6) 0.72002(12) 0.84035(6) 0.0234(3) Uani 1 1 d . . . . .
H48A H 0.473006 0.669977 0.828112 0.028 Uiso 1 1 calc R U . . .
C49 C 0.19349(6) 0.64650(11) 0.79817(6) 0.0186(3) Uani 1 1 d . . . . .
C50 C 0.16858(6) 0.60140(12) 0.83991(6) 0.0223(3) Uani 1 1 d . . . . .
C51 C 0.11538(7) 0.63654(13) 0.84984(7) 0.0295(4) Uani 1 1 d . . . . .
H51A H 0.097646 0.608106 0.878152 0.035 Uiso 1 1 calc R U . . .
C52 C 0.08817(7) 0.71181(14) 0.81922(8) 0.0323(4) Uani 1 1 d . . . . .
H52A H 0.052643 0.736295 0.827374 0.039 Uiso 1 1 calc R U . . .
C53 C 0.11239(7) 0.75151(13) 0.77690(7) 0.0302(4) Uani 1 1 d . . . . .
H53A H 0.092684 0.801955 0.755475 0.036 Uiso 1 1 calc R U . . .
C54 C 0.16529(6) 0.71918(12) 0.76481(7) 0.0237(3) Uani 1 1 d . . . . .
C55 C 0.19902(7) 0.51932(13) 0.87347(7) 0.0290(3) Uani 1 1 d . . . . .
H55A H 0.224124 0.484232 0.850378 0.035 Uiso 1 1 calc R U . . .
C56 C 0.15778(10) 0.44258(16) 0.89145(10) 0.0479(5) Uani 1 1 d . . . . .
H56A H 0.132905 0.417820 0.859946 0.072 Uiso 1 1 calc R U . . .
H56B H 0.134590 0.473525 0.916578 0.072 Uiso 1 1 calc R U . . .
H56C H 0.179423 0.387231 0.909356 0.072 Uiso 1 1 calc R U . . .
C57 C 0.23738(10) 0.56238(17) 0.92184(8) 0.0467(5) Uani 1 1 d . . . . .
H57A H 0.265284 0.607399 0.909114 0.070 Uiso 1 1 calc R U . . .
H57B H 0.257342 0.508294 0.942569 0.070 Uiso 1 1 calc R U . . .
H57C H 0.214072 0.598996 0.944795 0.070 Uiso 1 1 calc R U . . .
C58 C 0.18827(8) 0.75817(13) 0.71519(7) 0.0302(4) Uani 1 1 d . . . . .
H58A H 0.226114 0.726264 0.713400 0.036 Uiso 1 1 calc R U . . .
C59 C 0.14836(9) 0.72703(14) 0.66495(8) 0.0370(4) Uani 1 1 d . . . . .
H59A H 0.165203 0.745831 0.632658 0.056 Uiso 1 1 calc R U . . .
H59B H 0.111535 0.760354 0.664723 0.056 Uiso 1 1 calc R U . . .
H59C H 0.142791 0.654979 0.665316 0.056 Uiso 1 1 calc R U . . .
C60 C 0.19701(9) 0.87045(14) 0.71632(8) 0.0371(4) Uani 1 1 d . . . . .
H60A H 0.222749 0.888779 0.748660 0.056 Uiso 1 1 calc R U . . .
H60B H 0.160231 0.903595 0.716820 0.056 Uiso 1 1 calc R U . . .
H60C H 0.213646 0.891059 0.684217 0.056 Uiso 1 1 calc R U . . .
C61 C 0.40899(6) 0.50513(11) 0.78400(6) 0.0209(3) Uani 1 1 d . . . . .
C62 C 0.43043(7) 0.45371(12) 0.83127(7) 0.0251(3) Uani 1 1 d . . . . .
C63 C 0.48278(7) 0.40568(13) 0.83213(8) 0.0310(4) Uani 1 1 d . . . . .
H63A H 0.498203 0.370143 0.863420 0.037 Uiso 1 1 calc R U . . .
C64 C 0.51259(7) 0.40902(13) 0.78806(8) 0.0325(4) Uani 1 1 d . . . . .
H64A H 0.548093 0.375674 0.789350 0.039 Uiso 1 1 calc R U . . .
C65 C 0.49108(7) 0.46037(13) 0.74242(8) 0.0298(4) Uani 1 1 d . . . . .
H65A H 0.512088 0.462283 0.712578 0.036 Uiso 1 1 calc R U . . .
C66 C 0.43877(6) 0.50980(12) 0.73923(7) 0.0233(3) Uani 1 1 d . . . . .
C67 C 0.39699(8) 0.44647(14) 0.87909(7) 0.0313(4) Uani 1 1 d . . . . .
H67A H 0.373159 0.507704 0.879333 0.038 Uiso 1 1 calc R U . . .
C68 C 0.35679(9) 0.35753(18) 0.87326(9) 0.0470(5) Uani 1 1 d . . . . .
H68A H 0.332994 0.360459 0.838228 0.071 Uiso 1 1 calc R U . . .
H68B H 0.332447 0.358932 0.902069 0.071 Uiso 1 1 calc R U . . .
H68C H 0.379102 0.296065 0.875727 0.071 Uiso 1 1 calc R U . . .
C69 C 0.43522(10) 0.4411(2) 0.93316(8) 0.0510(6) Uani 1 1 d . . . . .
H69A H 0.411662 0.444366 0.962548 0.077 Uiso 1 1 calc R U . . .
H69B H 0.461964 0.496931 0.936133 0.077 Uiso 1 1 calc R U . . .
H69C H 0.456513 0.378545 0.935444 0.077 Uiso 1 1 calc R U . . .
C70 C 0.41458(7) 0.56332(13) 0.68812(7) 0.0262(3) Uani 1 1 d . . . . .
H70A H 0.382591 0.606143 0.697021 0.031 Uiso 1 1 calc R U . . .
C71 C 0.38960(8) 0.48835(15) 0.64540(7) 0.0351(4) Uani 1 1 d . . . . .
H71A H 0.368652 0.523817 0.614877 0.053 Uiso 1 1 calc R U . . .
H71B H 0.363649 0.443394 0.661063 0.053 Uiso 1 1 calc R U . . .
H71C H 0.420522 0.449907 0.632955 0.053 Uiso 1 1 calc R U . . .
C72 C 0.45803(8) 0.63091(15) 0.66615(8) 0.0379(4) Uani 1 1 d . . . . .
H72A H 0.473302 0.678158 0.694099 0.057 Uiso 1 1 calc R U . . .
H72B H 0.439478 0.667261 0.634784 0.057 Uiso 1 1 calc R U . . .
H72C H 0.489178 0.590647 0.655474 0.057 Uiso 1 1 calc R U . . .
C73 C 0.23451(7) 0.53531(12) 0.63873(6) 0.0238(3) Uani 1 1 d . . . . .
C74 C 0.18748(8) 0.57255(14) 0.55095(7) 0.0307(4) Uani 1 1 d . . . . .
C75 C 0.18909(8) 0.63990(16) 0.50882(7) 0.0381(4) Uani 1 1 d . . . . .
H75A H 0.215095 0.693792 0.513979 0.046 Uiso 1 1 calc R U . . .
C76 C 0.15483(9) 0.63216(19) 0.46006(8) 0.0450(5) Uani 1 1 d . U . . .
H76A H 0.157538 0.679274 0.432276 0.054 Uiso 1 1 calc R U . . .
C77 C 0.11594(10) 0.55341(19) 0.45231(8) 0.0495(5) Uani 1 1 d . U . . .
H77A H 0.092287 0.545991 0.418895 0.059 Uiso 1 1 calc R U . . .
C78 C 0.11224(9) 0.48636(16) 0.49378(8) 0.0414(5) Uani 1 1 d . U . . .
H78A H 0.085621 0.433344 0.488867 0.050 Uiso 1 1 calc R U . . .
C79 C 0.14748(8) 0.49647(15) 0.54275(8) 0.0370(4) Uani 1 1 d . . . . .
H79A H 0.144094 0.450584 0.570961 0.044 Uiso 1 1 calc R U . . .
C1S C -0.01445(8) -0.29028(13) 0.55893(7) 0.0305(4) Uani 1 1 d . . . . .
H1SA H -0.015181 -0.337340 0.587083 0.037 Uiso 1 1 calc R U . . .
C2S C 0.02960(8) -0.29200(13) 0.52783(7) 0.0311(4) Uani 1 1 d . . . . .
H2SA H 0.059036 -0.340046 0.534471 0.037 Uiso 1 1 calc R U . . .
C3S C 0.03060(9) -0.22350(15) 0.48706(7) 0.0383(4) Uani 1 1 d . . . . .
H3SA H 0.060544 -0.224615 0.465211 0.046 Uiso 1 1 calc R U . . .
C4S C -0.01221(10) -0.15302(17) 0.47805(8) 0.0474(5) Uani 1 1 d . . . . .
H4SA H -0.011113 -0.104997 0.450424 0.057 Uiso 1 1 calc R U . . .
C5S C -0.05628(9) -0.15222(17) 0.50888(8) 0.0434(5) Uani 1 1 d . . . . .
H5SA H -0.085808 -0.104381 0.502112 0.052 Uiso 1 1 calc R U . . .
C6S C -0.05764(8) -0.22054(15) 0.54947(7) 0.0343(4) Uani 1 1 d . . . . .
H6SA H -0.087964 -0.219975 0.570890 0.041 Uiso 1 1 calc R U . . .
C7S C 0.45009(10) 0.9767(2) 1.01867(9) 0.0565(7) Uani 1 1 d . U . . .
H7SA H 0.415298 0.960557 1.031748 0.068 Uiso 1 1 calc R U . . .
C8S C 0.49180(13) 0.9075(2) 1.01981(9) 0.0612(7) Uani 1 1 d . U . . .
H8SA H 0.486276 0.843001 1.033490 0.073 Uiso 1 1 calc R U . . .
C9S C 0.54222(10) 0.9314(2) 1.00102(10) 0.0607(7) Uani 1 1 d . U . . .
H9SA H 0.571662 0.883303 1.001867 0.073 Uiso 1 1 calc R U . . .
C10S C 0.38724(15) 0.89961(17) 0.55639(19) 0.0525(13) Uani 0.640(7) 1 d G U P A
1
H10B H 0.405926 0.962151 0.558677 0.063 Uiso 0.640(7) 1 calc R U P A 1
C11S C 0.35980(17) 0.8663(3) 0.59885(11) 0.0490(12) Uani 0.640(7) 1 d G U P A 1
H11B H 0.359722 0.906140 0.630156 0.059 Uiso 0.640(7) 1 calc R U P A 1
C12S C 0.33246(14) 0.7748(3) 0.59550(12) 0.0480(13) Uani 0.640(7) 1 d G U P A 1
H12B H 0.313702 0.752099 0.624516 0.058 Uiso 0.640(7) 1 calc R U P A 1
C13S C 0.33257(11) 0.71661(18) 0.54969(17) 0.0360(9) Uani 0.640(7) 1 d G U P A
1
H13A H 0.313886 0.654069 0.547397 0.043 Uiso 0.640(7) 1 calc R U P A 1
C14S C 0.36002(16) 0.7499(2) 0.50723(10) 0.0472(11) Uani 0.640(7) 1 d G U P A 1
H14A H 0.360090 0.710079 0.475917 0.057 Uiso 0.640(7) 1 calc R U P A 1
C15S C 0.38735(16) 0.8414(2) 0.51058(15) 0.0596(14) Uani 0.640(7) 1 d G U P A 1
H15B H 0.406110 0.864120 0.481556 0.071 Uiso 0.640(7) 1 calc R U P A 1
C10Q C 0.3980(3) 0.8861(6) 0.5401(3) 0.066(3) Uani 0.360(7) 1 d G U P A 2
H10C H 0.422223 0.934484 0.527373 0.079 Uiso 0.360(7) 1 calc R U P A 2
C11Q C 0.3812(3) 0.8958(3) 0.5910(3) 0.050(2) Uani 0.360(7) 1 d G U P A 2
H11C H 0.393914 0.950858 0.613086 0.060 Uiso 0.360(7) 1 calc R U P A 2
C12Q C 0.3459(2) 0.8249(6) 0.60970(19) 0.0438(18) Uani 0.360(7) 1 d G U P A 2
H12C H 0.334366 0.831596 0.644503 0.053 Uiso 0.360(7) 1 calc R U P A 2
C13Q C 0.3273(2) 0.7444(4) 0.5775(4) 0.052(2) Uani 0.360(7) 1 d G U P A 2
H13B H 0.303127 0.695960 0.590207 0.063 Uiso 0.360(7) 1 calc R U P A 2
C14Q C 0.3441(3) 0.7347(5) 0.5265(3) 0.054(2) Uani 0.360(7) 1 d G U P A 2
H14B H 0.331435 0.679583 0.504494 0.065 Uiso 0.360(7) 1 calc R U P A 2
C15Q C 0.3795(3) 0.8055(8) 0.5079(2) 0.083(3) Uani 0.360(7) 1 d G U P A 2
H15C H 0.390983 0.798844 0.473076 0.100 Uiso 0.360(7) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.6924(11) . ?
Al1 O3 1.7571(12) . ?
Al1 N2 1.8898(13) . ?
Al1 N1 1.9069(13) . ?
Al1 Al2 2.9001(6) . ?
Al2 O1 1.6922(12) . ?
Al2 O2 1.7622(12) . ?
Al2 N4 1.8916(13) . ?
Al2 N3 1.9099(13) . ?
O2 C73 1.3398(19) . ?
O3 C73 1.3180(19) . ?
N1 C1 1.3389(18) . ?
N1 C13 1.4383(18) . ?
N2 C2 1.3395(18) . ?
N2 C25 1.4392(18) . ?
N3 C37 1.3367(18) . ?
N3 C49 1.4373(18) . ?
N4 C38 1.3391(19) . ?
N4 C61 1.4363(18) . ?
N5 C73 1.282(2) . ?
N5 C74 1.415(2) . ?
C1 C2 1.4360(19) . ?
C1 C5 1.459(2) . ?
C2 C3 1.4583(19) . ?
C3 C12 1.378(2) . ?
C3 C4 1.421(2) . ?
C4 C9 1.393(2) . ?
C4 C5 1.424(2) . ?
C5 C6 1.380(2) . ?
C6 C7 1.418(2) . ?
C6 H6A 0.9500 . ?
C7 C8 1.375(2) . ?
C7 H7A 0.9500 . ?
C8 C9 1.423(2) . ?
C8 H8A 0.9500 . ?
C9 C10 1.425(2) . ?
C10 C11 1.372(2) . ?
C10 H10A 0.9500 . ?
C11 C12 1.420(2) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.403(2) . ?
C13 C14 1.403(2) . ?
C14 C15 1.397(2) . ?
C14 C19 1.517(3) . ?
C15 C16 1.380(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.379(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.398(2) . ?
C17 H17A 0.9500 . ?
C18 C22 1.519(2) . ?
C19 C20 1.512(3) . ?
C19 C21 1.525(3) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.526(3) . ?
C22 C24 1.528(3) . ?
C22 H22A 1.0000 . ?
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 C30 1.403(2) . ?
C25 C26 1.409(2) . ?
C26 C27 1.389(2) . ?
C26 C31 1.523(2) . ?
C27 C28 1.384(2) . ?
C27 H27A 0.9500 . ?
C28 C29 1.380(2) . ?
C28 H28A 0.9500 . ?
C29 C30 1.395(2) . ?
C29 H29A 0.9500 . ?
C30 C34 1.513(2) . ?
C31 C32 1.523(2) . ?
C31 C33 1.529(2) . ?
C31 H31A 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.529(2) . ?
C34 C35 1.534(2) . ?
C34 H34A 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.435(2) . ?
C37 C41 1.463(2) . ?
C38 C39 1.458(2) . ?
C39 C48 1.375(2) . ?
C39 C40 1.420(2) . ?
C40 C45 1.393(2) . ?
C40 C41 1.425(2) . ?
C41 C42 1.379(2) . ?
C42 C43 1.417(2) . ?
C42 H42A 0.9500 . ?
C43 C44 1.376(2) . ?
C43 H43A 0.9500 . ?
C44 C45 1.419(2) . ?
C44 H44A 0.9500 . ?
C45 C46 1.423(2) . ?
C46 C47 1.373(2) . ?
C46 H46A 0.9500 . ?
C47 C48 1.417(2) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 C54 1.399(2) . ?
C49 C50 1.403(2) . ?
C50 C51 1.398(2) . ?
C50 C55 1.514(2) . ?
C51 C52 1.380(3) . ?
C51 H51A 0.9500 . ?
C52 C53 1.377(3) . ?
C52 H52A 0.9500 . ?
C53 C54 1.396(2) . ?
C53 H53A 0.9500 . ?
C54 C58 1.513(2) . ?
C55 C56 1.529(3) . ?
C55 C57 1.531(3) . ?
C55 H55A 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.527(3) . ?
C58 C59 1.531(3) . ?
C58 H58A 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C66 1.401(2) . ?
C61 C62 1.408(2) . ?
C62 C63 1.396(2) . ?
C62 C67 1.522(2) . ?
C63 C64 1.385(3) . ?
C63 H63A 0.9500 . ?
C64 C65 1.376(3) . ?
C64 H64A 0.9500 . ?
C65 C66 1.399(2) . ?
C65 H65A 0.9500 . ?
C66 C70 1.515(2) . ?
C67 C68 1.526(3) . ?
C67 C69 1.530(3) . ?
C67 H67A 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C72 1.529(2) . ?
C70 C71 1.533(2) . ?
C70 H70A 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C74 C79 1.393(3) . ?
C74 C75 1.396(3) . ?
C75 C76 1.380(3) . ?
C75 H75A 0.9500 . ?
C76 C77 1.402(4) . ?
C76 H76A 0.9500 . ?
C77 C78 1.388(3) . ?
C77 H77A 0.9500 . ?
C78 C79 1.398(2) . ?
C78 H78A 0.9500 . ?
C79 H79A 0.9500 . ?
C1S C2S 1.380(3) . ?
C1S C6S 1.387(3) . ?
C1S H1SA 0.9500 . ?
C2S C3S 1.379(3) . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.386(3) . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.376(3) . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.375(3) . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
C7S C9S 1.354(4) 3_677 ?
C7S C8S 1.355(4) . ?
C7S H7SA 0.9500 . ?
C8S C9S 1.376(4) . ?
C8S H8SA 0.9500 . ?
C9S H9SA 0.9500 . ?
C10S C11S 1.3900 . ?
C10S C15S 1.3900 . ?
C10S H10B 0.9500 . ?
C11S C12S 1.3900 . ?
C11S H11B 0.9500 . ?
C12S C13S 1.3900 . ?
C12S H12B 0.9500 . ?
C13S C14S 1.3900 . ?
C13S H13A 0.9500 . ?
C14S C15S 1.3900 . ?
C14S H14A 0.9500 . ?
C15S H15B 0.9500 . ?
C10Q C11Q 1.3900 . ?
C10Q C15Q 1.3900 . ?
C10Q H10C 0.9500 . ?
C11Q C12Q 1.3900 . ?
C11Q H11C 0.9500 . ?
C12Q C13Q 1.3900 . ?
C12Q H12C 0.9500 . ?
C13Q C14Q 1.3900 . ?
C13Q H13B 0.9500 . ?
C14Q C15Q 1.3900 . ?
C14Q H14B 0.9500 . ?
C15Q H15C 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 O3 109.26(6) . . ?
O1 Al1 N2 117.30(6) . . ?
O3 Al1 N2 111.09(6) . . ?
O1 Al1 N1 123.76(6) . . ?
O3 Al1 N1 104.88(6) . . ?
N2 Al1 N1 88.73(5) . . ?
O1 Al1 Al2 31.03(4) . . ?
O3 Al1 Al2 78.32(4) . . ?
N2 Al1 Al2 134.43(4) . . ?
N1 Al1 Al2 133.44(4) . . ?
O1 Al2 O2 109.37(6) . . ?
O1 Al2 N4 118.82(6) . . ?
O2 Al2 N4 110.10(6) . . ?
O1 Al2 N3 122.83(6) . . ?
O2 Al2 N3 105.17(6) . . ?
N4 Al2 N3 88.50(5) . . ?
O1 Al2 Al1 31.04(4) . . ?
O2 Al2 Al1 78.90(4) . . ?
N4 Al2 Al1 138.95(4) . . ?
N3 Al2 Al1 128.99(4) . . ?
Al2 O1 Al1 117.93(7) . . ?
C73 O2 Al2 130.30(10) . . ?
C73 O3 Al1 131.70(11) . . ?
C1 N1 C13 118.34(12) . . ?
C1 N1 Al1 107.98(9) . . ?
C13 N1 Al1 133.66(10) . . ?
C2 N2 C25 117.94(12) . . ?
C2 N2 Al1 108.42(9) . . ?
C25 N2 Al1 132.80(10) . . ?
C37 N3 C49 118.42(12) . . ?
C37 N3 Al2 107.23(9) . . ?
C49 N3 Al2 133.87(10) . . ?
C38 N4 C61 119.65(12) . . ?
C38 N4 Al2 107.64(9) . . ?
C61 N4 Al2 132.70(10) . . ?
C73 N5 C74 124.28(15) . . ?
N1 C1 C2 117.02(13) . . ?
N1 C1 C5 134.44(13) . . ?
C2 C1 C5 108.49(12) . . ?
N2 C2 C1 117.11(12) . . ?
N2 C2 C3 134.26(13) . . ?
C1 C2 C3 108.60(12) . . ?
C12 C3 C4 118.74(13) . . ?
C12 C3 C2 136.03(14) . . ?
C4 C3 C2 105.23(12) . . ?
C9 C4 C3 123.81(14) . . ?
C9 C4 C5 123.74(14) . . ?
C3 C4 C5 112.41(13) . . ?
C6 C5 C4 118.56(14) . . ?
C6 C5 C1 136.22(14) . . ?
C4 C5 C1 105.18(12) . . ?
C5 C6 C7 118.43(15) . . ?
C5 C6 H6A 120.8 . . ?
C7 C6 H6A 120.8 . . ?
C8 C7 C6 122.56(15) . . ?
C8 C7 H7A 118.7 . . ?
C6 C7 H7A 118.7 . . ?
C7 C8 C9 120.37(14) . . ?
C7 C8 H8A 119.8 . . ?
C9 C8 H8A 119.8 . . ?
C4 C9 C8 116.27(14) . . ?
C4 C9 C10 116.22(14) . . ?
C8 C9 C10 127.47(14) . . ?
C11 C10 C9 120.19(14) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C10 C11 C12 122.87(14) . . ?
C10 C11 H11A 118.6 . . ?
C12 C11 H11A 118.6 . . ?
C3 C12 C11 118.16(14) . . ?
C3 C12 H12A 120.9 . . ?
C11 C12 H12A 120.9 . . ?
C18 C13 C14 122.30(14) . . ?
C18 C13 N1 119.83(14) . . ?
C14 C13 N1 117.86(14) . . ?
C15 C14 C13 117.55(16) . . ?
C15 C14 C19 120.53(16) . . ?
C13 C14 C19 121.91(14) . . ?
C16 C15 C14 121.11(17) . . ?
C16 C15 H15A 119.4 . . ?
C14 C15 H15A 119.4 . . ?
C17 C16 C15 120.24(16) . . ?
C17 C16 H16A 119.9 . . ?
C15 C16 H16A 119.9 . . ?
C16 C17 C18 121.30(17) . . ?
C16 C17 H17A 119.4 . . ?
C18 C17 H17A 119.3 . . ?
C17 C18 C13 117.32(16) . . ?
C17 C18 C22 119.76(15) . . ?
C13 C18 C22 122.92(14) . . ?
C20 C19 C14 111.13(16) . . ?
C20 C19 C21 110.57(18) . . ?
C14 C19 C21 111.65(17) . . ?
C20 C19 H19A 107.8 . . ?
C14 C19 H19A 107.8 . . ?
C21 C19 H19A 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C23 112.31(15) . . ?
C18 C22 C24 111.98(15) . . ?
C23 C22 C24 109.37(15) . . ?
C18 C22 H22A 107.7 . . ?
C23 C22 H22A 107.7 . . ?
C24 C22 H22A 107.7 . . ?
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 122.12(13) . . ?
C30 C25 N2 119.22(13) . . ?
C26 C25 N2 118.66(13) . . ?
C27 C26 C25 117.59(14) . . ?
C27 C26 C31 120.00(14) . . ?
C25 C26 C31 122.37(13) . . ?
C28 C27 C26 121.29(15) . . ?
C28 C27 H27A 119.4 . . ?
C26 C27 H27A 119.4 . . ?
C29 C28 C27 120.08(15) . . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C28 C29 C30 121.37(14) . . ?
C28 C29 H29A 119.3 . . ?
C30 C29 H29A 119.3 . . ?
C29 C30 C25 117.49(14) . . ?
C29 C30 C34 121.21(14) . . ?
C25 C30 C34 121.25(13) . . ?
C26 C31 C32 112.99(14) . . ?
C26 C31 C33 110.10(14) . . ?
C32 C31 C33 110.69(15) . . ?
C26 C31 H31A 107.6 . . ?
C32 C31 H31A 107.6 . . ?
C33 C31 H31A 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C36 113.06(15) . . ?
C30 C34 C35 110.78(13) . . ?
C36 C34 C35 110.45(15) . . ?
C30 C34 H34A 107.4 . . ?
C36 C34 H34A 107.4 . . ?
C35 C34 H34A 107.4 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 C38 117.01(13) . . ?
N3 C37 C41 134.59(13) . . ?
C38 C37 C41 108.39(12) . . ?
N4 C38 C37 117.10(12) . . ?
N4 C38 C39 134.25(13) . . ?
C37 C38 C39 108.64(12) . . ?
C48 C39 C40 118.67(14) . . ?
C48 C39 C38 135.90(14) . . ?
C40 C39 C38 105.41(12) . . ?
C45 C40 C39 124.02(14) . . ?
C45 C40 C41 123.68(14) . . ?
C39 C40 C41 112.30(13) . . ?
C42 C41 C40 118.46(14) . . ?
C42 C41 C37 136.32(14) . . ?
C40 C41 C37 105.21(12) . . ?
C41 C42 C43 118.49(14) . . ?
C41 C42 H42A 120.8 . . ?
C43 C42 H42A 120.8 . . ?
C44 C43 C42 122.60(15) . . ?
C44 C43 H43A 118.7 . . ?
C42 C43 H43A 118.7 . . ?
C43 C44 C45 120.22(15) . . ?
C43 C44 H44A 119.9 . . ?
C45 C44 H44A 119.9 . . ?
C40 C45 C44 116.50(14) . . ?
C40 C45 C46 116.00(14) . . ?
C44 C45 C46 127.50(14) . . ?
C47 C46 C45 120.25(14) . . ?
C47 C46 H46A 119.9 . . ?
C45 C46 H46A 119.9 . . ?
C46 C47 C48 122.87(15) . . ?
C46 C47 H47A 118.6 . . ?
C48 C47 H47A 118.6 . . ?
C39 C48 C47 118.17(15) . . ?
C39 C48 H48A 120.9 . . ?
C47 C48 H48A 120.9 . . ?
C54 C49 C50 122.25(14) . . ?
C54 C49 N3 119.81(13) . . ?
C50 C49 N3 117.93(13) . . ?
C51 C50 C49 117.45(15) . . ?
C51 C50 C55 121.61(15) . . ?
C49 C50 C55 120.93(14) . . ?
C52 C51 C50 121.13(16) . . ?
C52 C51 H51A 119.4 . . ?
C50 C51 H51A 119.4 . . ?
C53 C52 C51 120.17(15) . . ?
C53 C52 H52A 119.9 . . ?
C51 C52 H52A 119.9 . . ?
C52 C53 C54 121.35(16) . . ?
C52 C53 H53A 119.3 . . ?
C54 C53 H53A 119.3 . . ?
C53 C54 C49 117.46(15) . . ?
C53 C54 C58 119.84(15) . . ?
C49 C54 C58 122.59(14) . . ?
C50 C55 C56 112.40(15) . . ?
C50 C55 C57 110.69(15) . . ?
C56 C55 C57 111.06(16) . . ?
C50 C55 H55A 107.5 . . ?
C56 C55 H55A 107.5 . . ?
C57 C55 H55A 107.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 C60 113.01(15) . . ?
C54 C58 C59 109.28(15) . . ?
C60 C58 C59 110.77(15) . . ?
C54 C58 H58A 107.9 . . ?
C60 C58 H58A 107.9 . . ?
C59 C58 H58A 107.9 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C66 C61 C62 122.05(14) . . ?
C66 C61 N4 119.07(14) . . ?
C62 C61 N4 118.88(14) . . ?
C63 C62 C61 117.64(15) . . ?
C63 C62 C67 120.63(15) . . ?
C61 C62 C67 121.68(14) . . ?
C64 C63 C62 121.02(17) . . ?
C64 C63 H63A 119.5 . . ?
C62 C63 H63A 119.5 . . ?
C65 C64 C63 120.39(16) . . ?
C65 C64 H64A 119.8 . . ?
C63 C64 H64A 119.8 . . ?
C64 C65 C66 121.10(16) . . ?
C64 C65 H65A 119.4 . . ?
C66 C65 H65A 119.4 . . ?
C65 C66 C61 117.79(15) . . ?
C65 C66 C70 120.65(15) . . ?
C61 C66 C70 121.53(14) . . ?
C62 C67 C68 110.90(15) . . ?
C62 C67 C69 113.01(15) . . ?
C68 C67 C69 109.75(17) . . ?
C62 C67 H67A 107.7 . . ?
C68 C67 H67A 107.7 . . ?
C69 C67 H67A 107.7 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C70 C72 112.89(14) . . ?
C66 C70 C71 110.19(14) . . ?
C72 C70 C71 111.00(15) . . ?
C66 C70 H70A 107.5 . . ?
C72 C70 H70A 107.5 . . ?
C71 C70 H70A 107.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N5 C73 O3 125.53(15) . . ?
N5 C73 O2 118.51(14) . . ?
O3 C73 O2 115.94(14) . . ?
C79 C74 C75 116.84(17) . . ?
C79 C74 N5 128.26(17) . . ?
C75 C74 N5 114.88(17) . . ?
C76 C75 C74 123.3(2) . . ?
C76 C75 H75A 118.3 . . ?
C74 C75 H75A 118.3 . . ?
C75 C76 C77 118.7(2) . . ?
C75 C76 H76A 120.7 . . ?
C77 C76 H76A 120.7 . . ?
C78 C77 C76 119.55(18) . . ?
C78 C77 H77A 120.2 . . ?
C76 C77 H77A 120.2 . . ?
C77 C78 C79 120.3(2) . . ?
C77 C78 H78A 119.8 . . ?
C79 C78 H78A 119.8 . . ?
C74 C79 C78 121.2(2) . . ?
C74 C79 H79A 119.4 . . ?
C78 C79 H79A 119.4 . . ?
C2S C1S C6S 120.63(17) . . ?
C2S C1S H1SA 119.7 . . ?
C6S C1S H1SA 119.7 . . ?
C3S C2S C1S 119.55(17) . . ?
C3S C2S H2SA 120.2 . . ?
C1S C2S H2SA 120.2 . . ?
C2S C3S C4S 119.81(19) . . ?
C2S C3S H3SA 120.1 . . ?
C4S C3S H3SA 120.1 . . ?
C5S C4S C3S 120.37(19) . . ?
C5S C4S H4SA 119.8 . . ?
C3S C4S H4SA 119.8 . . ?
C6S C5S C4S 120.11(19) . . ?
C6S C5S H5SA 119.9 . . ?
C4S C5S H5SA 119.9 . . ?
C5S C6S C1S 119.52(18) . . ?
C5S C6S H6SA 120.2 . . ?
C1S C6S H6SA 120.2 . . ?
C9S C7S C8S 120.3(2) 3_677 . ?
C9S C7S H7SA 119.9 3_677 . ?
C8S C7S H7SA 119.9 . . ?
C7S C8S C9S 119.6(3) . . ?
C7S C8S H8SA 120.2 . . ?
C9S C8S H8SA 120.2 . . ?
C7S C9S C8S 120.1(2) 3_677 . ?
C7S C9S H9SA 120.0 3_677 . ?
C8S C9S H9SA 120.0 . . ?
C11S C10S C15S 120.0 . . ?
C11S C10S H10B 120.0 . . ?
C15S C10S H10B 120.0 . . ?
C12S C11S C10S 120.0 . . ?
C12S C11S H11B 120.0 . . ?
C10S C11S H11B 120.0 . . ?
C13S C12S C11S 120.0 . . ?
C13S C12S H12B 120.0 . . ?
C11S C12S H12B 120.0 . . ?
C12S C13S C14S 120.0 . . ?
C12S C13S H13A 120.0 . . ?
C14S C13S H13A 120.0 . . ?
C15S C14S C13S 120.0 . . ?
C15S C14S H14A 120.0 . . ?
C13S C14S H14A 120.0 . . ?
C14S C15S C10S 120.0 . . ?
C14S C15S H15B 120.0 . . ?
C10S C15S H15B 120.0 . . ?
C11Q C10Q C15Q 120.0 . . ?
C11Q C10Q H10C 120.0 . . ?
C15Q C10Q H10C 120.0 . . ?
C10Q C11Q C12Q 120.0 . . ?
C10Q C11Q H11C 120.0 . . ?
C12Q C11Q H11C 120.0 . . ?
C11Q C12Q C13Q 120.0 . . ?
C11Q C12Q H12C 120.0 . . ?
C13Q C12Q H12C 120.0 . . ?
C12Q C13Q C14Q 120.0 . . ?
C12Q C13Q H13B 120.0 . . ?
C14Q C13Q H13B 120.0 . . ?
C15Q C14Q C13Q 120.0 . . ?
C15Q C14Q H14B 120.0 . . ?
C13Q C14Q H14B 120.0 . . ?
C14Q C15Q C10Q 120.0 . . ?
C14Q C15Q H15C 120.0 . . ?
C10Q C15Q H15C 120.0 . . ?

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
O2 Al2 O1 Al1 -11.51(9) . . . . ?
N4 Al2 O1 Al1 -139.04(7) . . . . ?
N3 Al2 O1 Al1 112.34(8) . . . . ?
O3 Al1 O1 Al2 -4.54(9) . . . . ?
N2 Al1 O1 Al2 -132.09(7) . . . . ?
N1 Al1 O1 Al2 119.56(8) . . . . ?
O1 Al2 O2 C73 24.24(15) . . . . ?
N4 Al2 O2 C73 156.52(13) . . . . ?
N3 Al2 O2 C73 -109.45(14) . . . . ?
Al1 Al2 O2 C73 18.22(13) . . . . ?
O1 Al1 O3 C73 21.91(16) . . . . ?
N2 Al1 O3 C73 152.87(13) . . . . ?
N1 Al1 O3 C73 -112.67(14) . . . . ?
Al2 Al1 O3 C73 19.52(13) . . . . ?
O1 Al1 N2 C2 -135.44(9) . . . . ?
O3 Al1 N2 C2 97.91(10) . . . . ?
N1 Al1 N2 C2 -7.56(10) . . . . ?
Al2 Al1 N2 C2 -167.83(7) . . . . ?
O1 Al1 N2 C25 33.46(15) . . . . ?
O3 Al1 N2 C25 -93.19(14) . . . . ?
N1 Al1 N2 C25 161.34(13) . . . . ?
Al2 Al1 N2 C25 1.07(16) . . . . ?
O1 Al2 N4 C38 -140.89(10) . . . . ?
O2 Al2 N4 C38 91.93(11) . . . . ?
N3 Al2 N4 C38 -13.69(11) . . . . ?
Al1 Al2 N4 C38 -171.86(8) . . . . ?
O1 Al2 N4 C61 38.06(16) . . . . ?
O2 Al2 N4 C61 -89.13(15) . . . . ?
N3 Al2 N4 C61 165.25(15) . . . . ?
Al1 Al2 N4 C61 7.08(18) . . . . ?
C13 N1 C1 C2 175.82(13) . . . . ?
Al1 N1 C1 C2 -5.82(16) . . . . ?
C13 N1 C1 C5 -1.4(2) . . . . ?
Al1 N1 C1 C5 176.92(14) . . . . ?
C25 N2 C2 C1 -164.60(12) . . . . ?
Al1 N2 C2 C1 6.20(15) . . . . ?
C25 N2 C2 C3 13.3(2) . . . . ?
Al1 N2 C2 C3 -175.87(14) . . . . ?
N1 C1 C2 N2 -0.2(2) . . . . ?
C5 C1 C2 N2 177.71(12) . . . . ?
N1 C1 C2 C3 -178.65(13) . . . . ?
C5 C1 C2 C3 -0.72(16) . . . . ?
N2 C2 C3 C12 0.6(3) . . . . ?
C1 C2 C3 C12 178.68(16) . . . . ?
N2 C2 C3 C4 -179.03(15) . . . . ?
C1 C2 C3 C4 -0.98(16) . . . . ?
C12 C3 C4 C9 0.5(2) . . . . ?
C2 C3 C4 C9 -179.73(13) . . . . ?
C12 C3 C4 C5 -177.30(13) . . . . ?
C2 C3 C4 C5 2.43(16) . . . . ?
C9 C4 C5 C6 -2.6(2) . . . . ?
C3 C4 C5 C6 175.26(13) . . . . ?
C9 C4 C5 C1 179.30(14) . . . . ?
C3 C4 C5 C1 -2.86(16) . . . . ?
N1 C1 C5 C6 1.9(3) . . . . ?
C2 C1 C5 C6 -175.49(17) . . . . ?
N1 C1 C5 C4 179.54(16) . . . . ?
C2 C1 C5 C4 2.12(16) . . . . ?
C4 C5 C6 C7 2.1(2) . . . . ?
C1 C5 C6 C7 179.44(16) . . . . ?
C5 C6 C7 C8 0.3(2) . . . . ?
C6 C7 C8 C9 -2.4(2) . . . . ?
C3 C4 C9 C8 -177.05(14) . . . . ?
C5 C4 C9 C8 0.6(2) . . . . ?
C3 C4 C9 C10 0.7(2) . . . . ?
C5 C4 C9 C10 178.28(14) . . . . ?
C7 C8 C9 C4 1.9(2) . . . . ?
C7 C8 C9 C10 -175.51(15) . . . . ?
C4 C9 C10 C11 -1.3(2) . . . . ?
C8 C9 C10 C11 176.18(15) . . . . ?
C9 C10 C11 C12 0.7(2) . . . . ?
C4 C3 C12 C11 -1.2(2) . . . . ?
C2 C3 C12 C11 179.21(16) . . . . ?
C10 C11 C12 C3 0.6(2) . . . . ?
C1 N1 C13 C18 83.97(18) . . . . ?
Al1 N1 C13 C18 -93.87(17) . . . . ?
C1 N1 C13 C14 -94.78(17) . . . . ?
Al1 N1 C13 C14 87.39(18) . . . . ?
C18 C13 C14 C15 -4.5(2) . . . . ?
N1 C13 C14 C15 174.21(15) . . . . ?
C18 C13 C14 C19 176.59(16) . . . . ?
N1 C13 C14 C19 -4.7(2) . . . . ?
C13 C14 C15 C16 1.3(3) . . . . ?
C19 C14 C15 C16 -179.81(18) . . . . ?
C14 C15 C16 C17 1.8(3) . . . . ?
C15 C16 C17 C18 -1.8(3) . . . . ?
C16 C17 C18 C13 -1.3(2) . . . . ?
C16 C17 C18 C22 178.73(16) . . . . ?
C14 C13 C18 C17 4.5(2) . . . . ?
N1 C13 C18 C17 -174.19(14) . . . . ?
C14 C13 C18 C22 -175.50(15) . . . . ?
N1 C13 C18 C22 5.8(2) . . . . ?
C15 C14 C19 C20 -75.5(2) . . . . ?
C13 C14 C19 C20 103.4(2) . . . . ?
C15 C14 C19 C21 48.5(2) . . . . ?
C13 C14 C19 C21 -132.62(18) . . . . ?
C17 C18 C22 C23 71.8(2) . . . . ?
C13 C18 C22 C23 -108.18(18) . . . . ?
C17 C18 C22 C24 -51.7(2) . . . . ?
C13 C18 C22 C24 128.29(17) . . . . ?
C2 N2 C25 C30 -112.49(15) . . . . ?
Al1 N2 C25 C30 79.44(17) . . . . ?
C2 N2 C25 C26 66.99(17) . . . . ?
Al1 N2 C25 C26 -101.08(15) . . . . ?
C30 C25 C26 C27 2.8(2) . . . . ?
N2 C25 C26 C27 -176.68(13) . . . . ?
C30 C25 C26 C31 -175.01(14) . . . . ?
N2 C25 C26 C31 5.5(2) . . . . ?
C25 C26 C27 C28 -1.3(2) . . . . ?
C31 C26 C27 C28 176.58(15) . . . . ?
C26 C27 C28 C29 -0.9(2) . . . . ?
C27 C28 C29 C30 1.6(2) . . . . ?
C28 C29 C30 C25 -0.1(2) . . . . ?
C28 C29 C30 C34 177.35(15) . . . . ?
C26 C25 C30 C29 -2.1(2) . . . . ?
N2 C25 C30 C29 177.36(13) . . . . ?
C26 C25 C30 C34 -179.58(14) . . . . ?
N2 C25 C30 C34 -0.1(2) . . . . ?
C27 C26 C31 C32 34.3(2) . . . . ?
C25 C26 C31 C32 -148.00(16) . . . . ?
C27 C26 C31 C33 -90.06(18) . . . . ?
C25 C26 C31 C33 87.68(18) . . . . ?
C29 C30 C34 C36 29.4(2) . . . . ?
C25 C30 C34 C36 -153.17(15) . . . . ?
C29 C30 C34 C35 -95.14(18) . . . . ?
C25 C30 C34 C35 82.24(18) . . . . ?
C49 N3 C37 C38 175.98(13) . . . . ?
Al2 N3 C37 C38 -10.87(16) . . . . ?
C49 N3 C37 C41 -3.3(2) . . . . ?
Al2 N3 C37 C41 169.81(15) . . . . ?
C61 N4 C38 C37 -168.06(14) . . . . ?
Al2 N4 C38 C37 11.05(16) . . . . ?
C61 N4 C38 C39 12.3(3) . . . . ?
Al2 N4 C38 C39 -168.57(15) . . . . ?
N3 C37 C38 N4 0.0(2) . . . . ?
C41 C37 C38 N4 179.46(13) . . . . ?
N3 C37 C38 C39 179.68(13) . . . . ?
C41 C37 C38 C39 -0.83(17) . . . . ?
N4 C38 C39 C48 0.6(3) . . . . ?
C37 C38 C39 C48 -179.07(18) . . . . ?
N4 C38 C39 C40 179.31(17) . . . . ?
C37 C38 C39 C40 -0.33(16) . . . . ?
C48 C39 C40 C45 0.4(2) . . . . ?
C38 C39 C40 C45 -178.61(14) . . . . ?
C48 C39 C40 C41 -179.56(14) . . . . ?
C38 C39 C40 C41 1.44(17) . . . . ?
C45 C40 C41 C42 -2.2(2) . . . . ?
C39 C40 C41 C42 177.71(14) . . . . ?
C45 C40 C41 C37 178.11(14) . . . . ?
C39 C40 C41 C37 -1.94(17) . . . . ?
N3 C37 C41 C42 1.5(3) . . . . ?
C38 C37 C41 C42 -177.90(17) . . . . ?
N3 C37 C41 C40 -178.99(16) . . . . ?
C38 C37 C41 C40 1.65(16) . . . . ?
C40 C41 C42 C43 1.1(2) . . . . ?
C37 C41 C42 C43 -179.35(16) . . . . ?
C41 C42 C43 C44 0.9(2) . . . . ?
C42 C43 C44 C45 -2.1(3) . . . . ?
C39 C40 C45 C44 -178.79(15) . . . . ?
C41 C40 C45 C44 1.2(2) . . . . ?
C39 C40 C45 C46 0.3(2) . . . . ?
C41 C40 C45 C46 -179.71(14) . . . . ?
C43 C44 C45 C40 1.0(2) . . . . ?
C43 C44 C45 C46 -178.04(17) . . . . ?
C40 C45 C46 C47 -0.9(2) . . . . ?
C44 C45 C46 C47 178.13(17) . . . . ?
C45 C46 C47 C48 0.7(3) . . . . ?
C40 C39 C48 C47 -0.6(2) . . . . ?
C38 C39 C48 C47 178.04(17) . . . . ?
C46 C47 C48 C39 0.0(3) . . . . ?
C37 N3 C49 C54 81.49(18) . . . . ?
Al2 N3 C49 C54 -89.42(18) . . . . ?
C37 N3 C49 C50 -97.36(17) . . . . ?
Al2 N3 C49 C50 91.74(17) . . . . ?
C54 C49 C50 C51 -4.4(2) . . . . ?
N3 C49 C50 C51 174.44(14) . . . . ?
C54 C49 C50 C55 176.87(15) . . . . ?
N3 C49 C50 C55 -4.3(2) . . . . ?
C49 C50 C51 C52 0.8(2) . . . . ?
C55 C50 C51 C52 179.59(16) . . . . ?
C50 C51 C52 C53 2.2(3) . . . . ?
C51 C52 C53 C54 -1.8(3) . . . . ?
C52 C53 C54 C49 -1.5(3) . . . . ?
C52 C53 C54 C58 174.79(16) . . . . ?
C50 C49 C54 C53 4.7(2) . . . . ?
N3 C49 C54 C53 -174.08(14) . . . . ?
C50 C49 C54 C58 -171.50(15) . . . . ?
N3 C49 C54 C58 9.7(2) . . . . ?
C51 C50 C55 C56 34.7(2) . . . . ?
C49 C50 C55 C56 -146.60(17) . . . . ?
C51 C50 C55 C57 -90.1(2) . . . . ?
C49 C50 C55 C57 88.57(19) . . . . ?
C53 C54 C58 C60 61.2(2) . . . . ?
C49 C54 C58 C60 -122.68(17) . . . . ?
C53 C54 C58 C59 -62.6(2) . . . . ?
C49 C54 C58 C59 113.49(17) . . . . ?
C38 N4 C61 C66 -104.12(17) . . . . ?
Al2 N4 C61 C66 77.04(19) . . . . ?
C38 N4 C61 C62 76.64(19) . . . . ?
Al2 N4 C61 C62 -102.20(16) . . . . ?
C66 C61 C62 C63 -0.7(2) . . . . ?
N4 C61 C62 C63 178.47(14) . . . . ?
C66 C61 C62 C67 -178.16(15) . . . . ?
N4 C61 C62 C67 1.0(2) . . . . ?
C61 C62 C63 C64 0.3(2) . . . . ?
C67 C62 C63 C64 177.75(16) . . . . ?
C62 C63 C64 C65 0.2(3) . . . . ?
C63 C64 C65 C66 -0.3(3) . . . . ?
C64 C65 C66 C61 -0.1(2) . . . . ?
C64 C65 C66 C70 -178.01(16) . . . . ?
C62 C61 C66 C65 0.7(2) . . . . ?
N4 C61 C66 C65 -178.56(14) . . . . ?
C62 C61 C66 C70 178.53(14) . . . . ?
N4 C61 C66 C70 -0.7(2) . . . . ?
C63 C62 C67 C68 -89.8(2) . . . . ?
C61 C62 C67 C68 87.6(2) . . . . ?
C63 C62 C67 C69 33.9(2) . . . . ?
C61 C62 C67 C69 -148.73(18) . . . . ?
C65 C66 C70 C72 -48.4(2) . . . . ?
C61 C66 C70 C72 133.76(16) . . . . ?
C65 C66 C70 C71 76.31(19) . . . . ?
C61 C66 C70 C71 -101.50(17) . . . . ?
C74 N5 C73 O3 2.8(3) . . . . ?
C74 N5 C73 O2 -175.93(15) . . . . ?
Al1 O3 C73 N5 167.22(13) . . . . ?
Al1 O3 C73 O2 -14.0(2) . . . . ?
Al2 O2 C73 N5 166.90(12) . . . . ?
Al2 O2 C73 O3 -12.0(2) . . . . ?
C73 N5 C74 C79 6.8(3) . . . . ?
C73 N5 C74 C75 -174.67(17) . . . . ?
C79 C74 C75 C76 -2.2(3) . . . . ?
N5 C74 C75 C76 179.06(17) . . . . ?
C74 C75 C76 C77 0.6(3) . . . . ?
C75 C76 C77 C78 0.9(3) . . . . ?
C76 C77 C78 C79 -0.8(3) . . . . ?
C75 C74 C79 C78 2.3(3) . . . . ?
N5 C74 C79 C78 -179.15(18) . . . . ?
C77 C78 C79 C74 -0.9(3) . . . . ?
C6S C1S C2S C3S 0.1(3) . . . . ?
C1S C2S C3S C4S 0.7(3) . . . . ?
C2S C3S C4S C5S -1.3(3) . . . . ?
C3S C4S C5S C6S 1.0(3) . . . . ?
C4S C5S C6S C1S -0.2(3) . . . . ?
C2S C1S C6S C5S -0.3(3) . . . . ?
C9S C7S C8S C9S 0.3(4) 3_677 . . . ?
C7S C8S C9S C7S -0.3(4) . . . 3_677 ?
C15S C10S C11S C12S 0.0 . . . . ?
C10S C11S C12S C13S 0.0 . . . . ?
C11S C12S C13S C14S 0.0 . . . . ?
C12S C13S C14S C15S 0.0 . . . . ?
C13S C14S C15S C10S 0.0 . . . . ?
C11S C10S C15S C14S 0.0 . . . . ?
C15Q C10Q C11Q C12Q 0.0 . . . . ?
C10Q C11Q C12Q C13Q 0.0 . . . . ?
C11Q C12Q C13Q C14Q 0.0 . . . . ?
C12Q C13Q C14Q C15Q 0.0 . . . . ?
C13Q C14Q C15Q C10Q 0.0 . . . . ?
C11Q C10Q C15Q C14Q 0.0 . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C79 H79A O3 0.95 2.23 2.824(2) 119.7 . yes

_refine_diff_density_max         0.629
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.054

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_albiancyncobpin
_database_code_depnum_ccdc_archive 'CCDC 2310816'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;IOMC RAS
Russia
;
_audit_update_record             
;
2023-11-28 deposited with the CCDC.	2024-02-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C106 H128 Al2 B N5 O5'
_chemical_formula_weight         1616.90

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'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           8
_space_group_name_H-M_alt        'C m'
_space_group_name_Hall           'C -2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'

_cell_length_a                   14.8161(4)
_cell_length_b                   21.5593(4)
_cell_length_c                   14.4379(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.943(2)
_cell_angle_gamma                90
_cell_volume                     4605.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13426
_cell_measurement_theta_min      2.7760
_cell_measurement_theta_max      29.6050

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_F_000             1740
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.620
_exptl_crystal_size_mid          0.470
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    0.088
_shelx_estimated_absorpt_T_min   0.948
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku OD Xcalibur E (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30266
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.232
_diffrn_reflns_theta_max         26.733
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             9633
_reflns_number_gt                8301
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.914
_reflns_Friedel_fraction_max     0.916
_reflns_Friedel_fraction_full    0.931

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_structure_solution    SHELXT-2014/5
_computing_structure_refinement  SHELXL-2018/3
_computing_molecular_graphics    'Mercury 2022.3.0'
_computing_publication_material  'Mercury 2022.3.0'
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1419P)²+4.3231P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.2(3)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         9633
_refine_ls_number_parameters     610
_refine_ls_number_restraints     214
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0731
_refine_ls_wR_factor_ref         0.2163
_refine_ls_wR_factor_gt          0.2028
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.6496(2) 0.500000 0.4088(2) 0.0252(4) Uani 1 2 d S T P . .
Al2 Al 0.4672(2) 0.500000 0.5385(2) 0.0242(4) Uani 1 2 d S T P . .
N1 N 0.6598(3) 0.43854(18) 0.3135(3) 0.0220(8) Uani 1 1 d . . . . .
N2 N 0.4672(3) 0.56168(17) 0.6361(3) 0.0206(8) Uani 1 1 d . . . . .
N5 N 0.8457(5) 0.500000 0.5965(7) 0.057(2) Uani 1 2 d S T P . .
O1 O 0.7519(4) 0.500000 0.4750(4) 0.0394(13) Uani 1 2 d S T P . .
O2 O 0.3665(4) 0.500000 0.4766(4) 0.0417(14) Uani 1 2 d S T P A .
O3 O 0.5583(4) 0.500000 0.4735(4) 0.0276(9) Uani 1 2 d S T P . .
O4 O 0.2556(5) 0.4495(4) 0.3719(6) 0.0406(15) Uani 0.5 1 d D U P A 1
C44 C 0.1876(7) 0.4718(5) 0.3020(7) 0.0404(17) Uani 0.5 1 d D U P A 1
C45 C 0.1036(7) 0.500000 0.3544(8) 0.078(2) Uani 1 2 d DS TU P A 1
H45A H 0.066858 0.466046 0.377313 0.118 Uiso 0.5 1 calc R U P A 1
H45B H 0.126193 0.525564 0.406699 0.118 Uiso 0.5 1 calc R U P A 1
H45C H 0.066590 0.525565 0.311066 0.118 Uiso 0.5 1 calc R U P A 1
C46 C 0.1818(13) 0.4213(8) 0.2195(12) 0.046(3) Uani 0.5 1 d D U P A 1
H46A H 0.242935 0.408807 0.204602 0.068 Uiso 0.5 1 calc R U P A 1
H46B H 0.150712 0.439560 0.164467 0.068 Uiso 0.5 1 calc R U P A 1
H46C H 0.148147 0.384947 0.239356 0.068 Uiso 0.5 1 calc R U P A 1
O4' O 0.2926(6) 0.4494(4) 0.3407(6) 0.0406(15) Uani 0.5 1 d D U P A 2
C44' C 0.2371(7) 0.4724(5) 0.2611(7) 0.0404(17) Uani 0.5 1 d D U P A 2
C45' C 0.3046(8) 0.500000 0.1895(8) 0.078(2) Uani 1 2 d DS TU P A 2
H45D H 0.335419 0.534046 0.159042 0.118 Uiso 0.5 1 calc R U P A 2
H45E H 0.270546 0.475292 0.142635 0.118 Uiso 0.5 1 calc R U P A 2
H45F H 0.349456 0.473631 0.222555 0.118 Uiso 0.5 1 calc R U P A 2
C46' C 0.1627(12) 0.4190(8) 0.2397(13) 0.046(3) Uani 0.5 1 d D U P A 2
H46D H 0.126145 0.413511 0.293818 0.068 Uiso 0.5 1 calc R U P A 2
H46E H 0.193175 0.379878 0.226323 0.068 Uiso 0.5 1 calc R U P A 2
H46F H 0.123453 0.431044 0.186006 0.068 Uiso 0.5 1 calc R U P A 2
B1 B 0.3069(5) 0.500000 0.3985(7) 0.0364(18) Uani 1 2 d DS T P . .
C1 C 0.6672(3) 0.46686(19) 0.2317(4) 0.0199(9) Uani 1 1 d . . . . .
C2 C 0.6790(3) 0.4454(2) 0.1370(4) 0.0236(9) Uani 1 1 d . . . . .
C3 C 0.6852(5) 0.500000 0.0836(5) 0.0227(13) Uani 1 2 d S T P . .
C4 C 0.6980(5) 0.500000 -0.0120(5) 0.0293(14) Uani 1 2 d S T P . .
C5 C 0.7027(4) 0.4411(2) -0.0556(4) 0.0368(12) Uani 1 1 d . . . . .
H5B H 0.710656 0.438318 -0.120329 0.044 Uiso 1 1 calc R U . . .
C6 C 0.6955(5) 0.3872(2) -0.0025(4) 0.0365(12) Uani 1 1 d . . . . .
H6A H 0.698534 0.348233 -0.032851 0.044 Uiso 1 1 calc R U . . .
C7 C 0.6841(4) 0.3880(2) 0.0931(4) 0.0263(10) Uani 1 1 d . . . . .
H7A H 0.679865 0.350501 0.127148 0.032 Uiso 1 1 calc R U . . .
C8 C 0.6731(4) 0.3723(2) 0.3203(4) 0.0236(9) Uani 1 1 d . . . . .
C9 C 0.7610(4) 0.3491(2) 0.3309(4) 0.0291(10) Uani 1 1 d . . . . .
C10 C 0.7710(4) 0.2842(3) 0.3410(4) 0.0381(13) Uani 1 1 d . . . . .
H10A H 0.829986 0.266961 0.348479 0.046 Uiso 1 1 calc R U . . .
C11 C 0.6981(5) 0.2459(3) 0.3403(5) 0.0416(13) Uani 1 1 d . . . . .
H11A H 0.706608 0.202552 0.348174 0.050 Uiso 1 1 calc R U . . .
C12 C 0.6123(4) 0.2695(2) 0.3284(4) 0.0356(12) Uani 1 1 d . . . . .
H12A H 0.562160 0.242050 0.327945 0.043 Uiso 1 1 calc R U . . .
C13 C 0.5970(4) 0.3337(2) 0.3168(4) 0.0274(10) Uani 1 1 d . . . . .
C14 C 0.8443(4) 0.3903(3) 0.3305(5) 0.0383(13) Uani 1 1 d . . . . .
H14A H 0.823438 0.434432 0.329449 0.046 Uiso 1 1 calc R U . . .
C15 C 0.8971(4) 0.3796(3) 0.2446(5) 0.0472(15) Uani 1 1 d . . . . .
H15A H 0.947796 0.408799 0.244251 0.071 Uiso 1 1 calc R U . . .
H15B H 0.857381 0.385993 0.189087 0.071 Uiso 1 1 calc R U . . .
H15C H 0.920364 0.337013 0.245038 0.071 Uiso 1 1 calc R U . . .
C16 C 0.9042(5) 0.3809(4) 0.4185(5) 0.0590(19) Uani 1 1 d . . . . .
H16A H 0.874618 0.398914 0.471442 0.088 Uiso 1 1 calc R U . . .
H16B H 0.962516 0.401381 0.411593 0.088 Uiso 1 1 calc R U . . .
H16C H 0.913835 0.336468 0.429062 0.088 Uiso 1 1 calc R U . . .
C17 C 0.5007(4) 0.3581(2) 0.3045(4) 0.0302(10) Uani 1 1 d . . . . .
H17A H 0.504348 0.403916 0.294093 0.036 Uiso 1 1 calc R U . . .
C18 C 0.4488(5) 0.3298(3) 0.2198(5) 0.0438(14) Uani 1 1 d . . . . .
H18A H 0.481863 0.337726 0.163936 0.066 Uiso 1 1 calc R U . . .
H18B H 0.388588 0.348542 0.212755 0.066 Uiso 1 1 calc R U . . .
H18C H 0.442795 0.284907 0.228677 0.066 Uiso 1 1 calc R U . . .
C19 C 0.4499(4) 0.3478(3) 0.3916(4) 0.0409(14) Uani 1 1 d . . . . .
H19A H 0.481931 0.368502 0.444076 0.061 Uiso 1 1 calc R U . . .
H19B H 0.446071 0.303262 0.404175 0.061 Uiso 1 1 calc R U . . .
H19C H 0.388842 0.365059 0.382973 0.061 Uiso 1 1 calc R U . . .
C20 C 0.4704(3) 0.53359(19) 0.7189(4) 0.0190(9) Uani 1 1 d . . . . .
C21 C 0.4690(3) 0.55497(19) 0.8145(4) 0.0190(8) Uani 1 1 d . . . . .
C22 C 0.4674(5) 0.500000 0.8701(5) 0.0242(13) Uani 1 2 d S T P . .
C23 C 0.4646(5) 0.500000 0.9657(5) 0.0262(13) Uani 1 2 d S T P . .
C24 C 0.4619(4) 0.5596(2) 1.0088(4) 0.0351(12) Uani 1 1 d . . . . .
H24A H 0.458945 0.562400 1.074240 0.042 Uiso 1 1 calc R U . . .
C25 C 0.4634(4) 0.6121(3) 0.9577(4) 0.0374(12) Uani 1 1 d . . . . .
H25A H 0.462143 0.650974 0.988572 0.045 Uiso 1 1 calc R U . . .
C26 C 0.4669(4) 0.6113(2) 0.8585(4) 0.0284(10) Uani 1 1 d . . . . .
H26A H 0.467758 0.648823 0.824141 0.034 Uiso 1 1 calc R U . . .
C27 C 0.4585(4) 0.6282(2) 0.6327(4) 0.0239(9) Uani 1 1 d . . . . .
C28 C 0.5367(4) 0.6661(2) 0.6368(4) 0.0255(10) Uani 1 1 d . . . . .
C29 C 0.5259(4) 0.7295(2) 0.6284(4) 0.0341(11) Uani 1 1 d . . . . .
H29A H 0.577848 0.755407 0.631072 0.041 Uiso 1 1 calc R U . . .
C30 C 0.4413(4) 0.7561(2) 0.6163(4) 0.0388(13) Uani 1 1 d . . . . .
H30A H 0.434992 0.799674 0.608832 0.047 Uiso 1 1 calc R U . . .
C31 C 0.3654(4) 0.7180(3) 0.6153(5) 0.0402(13) Uani 1 1 d . . . . .
H31A H 0.307147 0.736444 0.608984 0.048 Uiso 1 1 calc R U . . .
C32 C 0.3717(4) 0.6544(2) 0.6231(4) 0.0312(11) Uani 1 1 d . . . . .
C33 C 0.6307(4) 0.6386(2) 0.6501(4) 0.0302(11) Uani 1 1 d . . . . .
H33A H 0.624291 0.592965 0.660064 0.036 Uiso 1 1 calc R U . . .
C34 C 0.6821(4) 0.6663(3) 0.7368(4) 0.0353(12) Uani 1 1 d . . . . .
H34A H 0.740666 0.645562 0.746395 0.053 Uiso 1 1 calc R U . . .
H34B H 0.646464 0.660165 0.791333 0.053 Uiso 1 1 calc R U . . .
H34C H 0.691715 0.710821 0.727280 0.053 Uiso 1 1 calc R U . . .
C35 C 0.6838(4) 0.6483(3) 0.5637(4) 0.0345(11) Uani 1 1 d . . . . .
H35A H 0.655562 0.624690 0.511998 0.052 Uiso 1 1 calc R U . . .
H35B H 0.746124 0.634025 0.575743 0.052 Uiso 1 1 calc R U . . .
H35C H 0.684044 0.692518 0.547787 0.052 Uiso 1 1 calc R U . . .
C36 C 0.2862(4) 0.6154(3) 0.6270(5) 0.0376(13) Uani 1 1 d . . . . .
H36A H 0.303126 0.570680 0.621820 0.045 Uiso 1 1 calc R U . . .
C37 C 0.2462(5) 0.6258(4) 0.7219(5) 0.0555(18) Uani 1 1 d . . . . .
H37A H 0.292155 0.616648 0.771239 0.083 Uiso 1 1 calc R U . . .
H37B H 0.194139 0.598365 0.727992 0.083 Uiso 1 1 calc R U . . .
H37C H 0.226826 0.669098 0.726938 0.083 Uiso 1 1 calc R U . . .
C38 C 0.2152(5) 0.6310(4) 0.5477(5) 0.0549(16) Uani 1 1 d . . . . .
H38A H 0.163393 0.602987 0.551003 0.082 Uiso 1 1 calc R U . . .
H38B H 0.242443 0.625905 0.487702 0.082 Uiso 1 1 calc R U . . .
H38C H 0.194940 0.673981 0.554208 0.082 Uiso 1 1 calc R U . . .
C39 C 0.7663(6) 0.500000 0.5632(6) 0.0416(18) Uani 1 2 d S T P . .
H1 H 0.708(4) 0.500000 0.611(5) 0.015(15) Uiso 1 2 d S . P . .
C40 C 0.8584(7) 0.500000 0.6974(7) 0.059(3) Uani 1 2 d DS T P . .
H2 H 0.826(5) 0.500000 0.757(3) 0.03(2) Uiso 1 2 d DS . P . .
C41 C 0.9117(5) 0.5577(4) 0.7270(6) 0.0650(19) Uani 1 1 d . . . . .
H41A H 0.877912 0.594940 0.704854 0.078 Uiso 1 1 calc R U . . .
H41B H 0.917026 0.559473 0.795593 0.078 Uiso 1 1 calc R U . . .
C42 C 1.0021(5) 0.5592(4) 0.6912(6) 0.067(2) Uani 1 1 d . . . . .
H42A H 1.035211 0.595606 0.717375 0.080 Uiso 1 1 calc R U . . .
H42B H 0.996834 0.564173 0.622967 0.080 Uiso 1 1 calc R U . . .
C43 C 1.0567(7) 0.500000 0.7152(9) 0.064(3) Uani 1 2 d S T P . .
H43A H 1.074358 0.499999 0.782250 0.076 Uiso 1 2 calc R U P . .
H43B H 1.112610 0.500000 0.680535 0.076 Uiso 1 2 calc R U P . .
C1S C 0.0424(6) 0.4978(9) -0.0095(4) 0.062(3) Uani 0.5 1 d D U P B -1
C2S C 0.0968(6) 0.4460(11) -0.0182(9) 0.046(5) Uani 0.5 1 d D U P B -1
H2SA H 0.074282 0.406472 -0.001887 0.055 Uiso 0.5 1 calc R U P B -1
C3S C 0.1838(8) 0.4505(8) -0.0502(8) 0.059(5) Uani 0.5 1 d D U P B -1
H3SA H 0.219802 0.414355 -0.055606 0.071 Uiso 0.5 1 calc R U P B -1
C4S C 0.2177(8) 0.5082(8) -0.0741(6) 0.048(4) Uani 0.5 1 d D U P B -1
H4SA H 0.276866 0.512526 -0.095749 0.058 Uiso 0.5 1 calc R U P B -1
C5S C 0.1615(10) 0.5593(9) -0.0649(12) 0.057(2) Uani 0.5 1 d D U P B -1
H5SA H 0.183835 0.598862 -0.081436 0.068 Uiso 0.5 1 calc R U P B -1
C6S C 0.0743(11) 0.5559(10) -0.0330(11) 0.044(4) Uani 0.5 1 d D U P B -1
H6SA H 0.038214 0.592059 -0.027545 0.053 Uiso 0.5 1 calc R U P B -1
C7S C -0.0519(7) 0.4913(11) 0.0257(7) 0.067(5) Uani 0.5 1 d D U P B -1
H7SA H -0.060935 0.448715 0.046855 0.101 Uiso 0.5 1 calc R U P B -1
H7SB H -0.096749 0.501064 -0.024520 0.101 Uiso 0.5 1 calc R U P B -1
H7SC H -0.059008 0.520080 0.077387 0.101 Uiso 0.5 1 calc R U P B -1
C1Q C 0.6642(7) 0.2183(6) 0.0265(7) 0.056(3) Uani 0.445(8) 1 d DG U P C 1
C2Q C 0.5856(8) 0.2198(6) 0.0751(6) 0.054(3) Uani 0.445(8) 1 d DG U P C 1
H2QA H 0.589245 0.221274 0.140918 0.065 Uiso 0.445(8) 1 calc R U P C 1
C3Q C 0.5017(7) 0.2190(6) 0.0273(8) 0.063(3) Uani 0.445(8) 1 d G U P C 1
H3QA H 0.448044 0.220009 0.060517 0.076 Uiso 0.445(8) 1 calc R U P C 1
C4Q C 0.4964(8) 0.2168(6) -0.0690(8) 0.063(3) Uani 0.445(8) 1 d G U P C 1
H4QA H 0.439115 0.216311 -0.101674 0.075 Uiso 0.445(8) 1 calc R U P C 1
C5Q C 0.5750(9) 0.2154(6) -0.1176(6) 0.057(2) Uani 0.445(8) 1 d G U P C 1
H5QA H 0.571388 0.213877 -0.183464 0.068 Uiso 0.445(8) 1 calc R U P C 1
C6Q C 0.6589(8) 0.2161(6) -0.0699(7) 0.057(3) Uani 0.445(8) 1 d DG U P C 1
H6QA H 0.712590 0.215142 -0.103065 0.069 Uiso 0.445(8) 1 calc R U P C 1
C7Q C 0.7511(9) 0.2163(9) 0.0762(10) 0.064(3) Uani 0.445(8) 1 d D U P C 1
H7QA H 0.742841 0.220262 0.142895 0.096 Uiso 0.445(8) 1 calc R U P C 1
H7QB H 0.788663 0.250602 0.055709 0.096 Uiso 0.445(8) 1 calc R U P C 1
H7QC H 0.780810 0.176794 0.063910 0.096 Uiso 0.445(8) 1 calc R U P C 1
C1Q' C 0.6171(6) 0.2161(5) 0.0131(5) 0.056(3) Uani 0.555(8) 1 d DG U P C 2
C2Q' C 0.5427(7) 0.2105(5) 0.0673(5) 0.054(3) Uani 0.555(8) 1 d DG U P C 2
H2QB H 0.550971 0.208835 0.132982 0.065 Uiso 0.555(8) 1 calc R U P C 2
C3Q' C 0.4562(6) 0.2075(5) 0.0256(6) 0.063(3) Uani 0.555(8) 1 d G U P C 2
H3QB H 0.405312 0.203699 0.062657 0.076 Uiso 0.555(8) 1 calc R U P C 2
C4Q' C 0.4441(6) 0.2100(4) -0.0705(6) 0.063(3) Uani 0.555(8) 1 d G U P C 2
H4QB H 0.384916 0.207883 -0.099015 0.075 Uiso 0.555(8) 1 calc R U P C 2
C5Q' C 0.5185(7) 0.2155(4) -0.1247(5) 0.057(2) Uani 0.555(8) 1 d G U P C 2
H5QB H 0.510178 0.217203 -0.190364 0.068 Uiso 0.555(8) 1 calc R U P C 2
C6Q' C 0.6050(7) 0.2186(5) -0.0830(5) 0.057(3) Uani 0.555(8) 1 d DG U P C 2
H6QB H 0.655839 0.222340 -0.120041 0.069 Uiso 0.555(8) 1 calc R U P C 2
C7Q' C 0.7086(8) 0.2165(7) 0.0571(9) 0.064(3) Uani 0.555(8) 1 d D U P C 2
H7QD H 0.705913 0.229319 0.121980 0.096 Uiso 0.555(8) 1 calc R U P C 2
H7QE H 0.746438 0.245628 0.024275 0.096 Uiso 0.555(8) 1 calc R U P C 2
H7QF H 0.734611 0.174761 0.054325 0.096 Uiso 0.555(8) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O3 1.683(6) . ?
Al1 O1 1.750(6) . ?
Al1 N1 1.922(4) . ?
Al1 N1 1.922(4) 2_565 ?
Al2 O3 1.683(6) . ?
Al2 O2 1.699(6) . ?
Al2 N2 1.938(4) 2_565 ?
Al2 N2 1.938(4) . ?
N1 C1 1.339(6) . ?
N1 C8 1.445(6) . ?
N2 C20 1.338(6) . ?
N2 C27 1.441(5) . ?
N5 C39 1.247(11) . ?
N5 C40 1.459(12) . ?
O1 C39 1.280(10) . ?
O2 B1 1.396(10) . ?
O4 B1 1.371(9) . ?
O4 C44 1.470(10) . ?
C44 C44 1.22(2) 2_565 ?
C44 C45 1.609(10) . ?
C44 C46 1.612(11) . ?
O4' B1 1.384(9) . ?
O4' C44' 1.466(10) . ?
C44' C44' 1.19(2) 2_565 ?
C44' C45' 1.591(10) . ?
C44' C46' 1.613(11) . ?
C1 C1 1.429(8) 2_565 ?
C1 C2 1.463(7) . ?
C2 C7 1.393(6) . ?
C2 C3 1.413(6) . ?
C3 C4 1.402(10) . ?
C4 C5 1.421(6) 2_565 ?
C4 C5 1.421(6) . ?
C5 C6 1.398(7) . ?
C6 C7 1.400(7) . ?
C8 C9 1.396(7) . ?
C8 C13 1.400(7) . ?
C9 C10 1.414(7) . ?
C9 C14 1.522(8) . ?
C10 C11 1.359(9) . ?
C11 C12 1.372(9) . ?
C12 C13 1.411(7) . ?
C13 C17 1.522(7) . ?
C14 C15 1.518(8) . ?
C14 C16 1.525(9) . ?
C17 C19 1.516(8) . ?
C17 C18 1.538(8) . ?
C20 C20 1.449(8) 2_565 ?
C20 C21 1.457(6) . ?
C21 C26 1.370(6) . ?
C21 C22 1.432(6) . ?
C22 C23 1.382(9) . ?
C23 C24 1.430(6) . ?
C23 C24 1.430(6) 2_565 ?
C24 C25 1.351(8) . ?
C25 C26 1.436(7) . ?
C27 C32 1.405(7) . ?
C27 C28 1.415(7) . ?
C28 C29 1.382(7) . ?
C28 C33 1.516(7) . ?
C29 C30 1.382(8) . ?
C30 C31 1.393(9) . ?
C31 C32 1.379(8) . ?
C32 C36 1.523(7) . ?
C33 C35 1.524(7) . ?
C33 C34 1.551(7) . ?
C36 C37 1.537(9) . ?
C36 C38 1.552(9) . ?
C40 C41 1.523(9) 2_565 ?
C40 C41 1.523(9) . ?
C41 C42 1.461(11) . ?
C42 C43 1.541(9) . ?
C1S C2S 1.387(6) . ?
C1S C6S 1.387(6) . ?
C1S C7S 1.517(11) . ?
C2S C3S 1.395(7) . ?
C3S C4S 1.391(7) . ?
C4S C5S 1.391(7) . ?
C5S C6S 1.396(7) . ?
C1Q C2Q 1.3900 . ?
C1Q C6Q 1.3900 . ?
C1Q C7Q 1.442(10) . ?
C2Q C3Q 1.3900 . ?
C3Q C4Q 1.3900 . ?
C4Q C5Q 1.3900 . ?
C5Q C6Q 1.3900 . ?
C1Q' C2Q' 1.3900 . ?
C1Q' C6Q' 1.3900 . ?
C1Q' C7Q' 1.467(9) . ?
C2Q' C3Q' 1.3900 . ?
C3Q' C4Q' 1.3900 . ?
C4Q' C5Q' 1.3900 . ?
C5Q' C6Q' 1.3900 . ?

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
O3 Al1 O1 113.3(3) . . ?
O3 Al1 N1 119.47(18) . . ?
O1 Al1 N1 107.09(19) . . ?
O3 Al1 N1 119.47(18) . 2_565 ?
O1 Al1 N1 107.08(19) . 2_565 ?
N1 Al1 N1 87.2(2) . 2_565 ?
O3 Al2 O2 114.5(3) . . ?
O3 Al2 N2 115.81(19) . 2_565 ?
O2 Al2 N2 110.46(18) . 2_565 ?
O3 Al2 N2 115.81(19) . . ?
O2 Al2 N2 110.46(18) . . ?
N2 Al2 N2 86.6(2) 2_565 . ?
C1 N1 C8 119.6(4) . . ?
C1 N1 Al1 109.3(3) . . ?
C8 N1 Al1 130.4(3) . . ?
C20 N2 C27 118.7(4) . . ?
C20 N2 Al2 109.8(3) . . ?
C27 N2 Al2 131.4(3) . . ?
C39 N5 C40 117.2(8) . . ?
C39 O1 Al1 129.7(6) . . ?
B1 O2 Al2 157.9(5) . . ?
Al1 O3 Al2 179.8(4) . . ?
B1 O4 C44 106.5(7) . . ?
C44 C44 O4 109.1(5) 2_565 . ?
C44 C44 C45 67.8(4) 2_565 . ?
O4 C44 C45 108.7(8) . . ?
C44 C44 C46 132.5(8) 2_565 . ?
O4 C44 C46 107.2(10) . . ?
C45 C44 C46 126.1(10) . . ?
C44 C45 C44 44.4(9) . 2_565 ?
B1 O4' C44' 105.6(8) . . ?
C44' C44' O4' 109.8(5) 2_565 . ?
C44' C44' C45' 68.0(4) 2_565 . ?
O4' C44' C45' 106.9(8) . . ?
C44' C44' C46' 135.5(9) 2_565 . ?
O4' C44' C46' 105.0(10) . . ?
C45' C44' C46' 126.1(10) . . ?
C44' C45' C44' 44.0(8) 2_565 . ?
O4 B1 O4 105.1(9) . 2_565 ?
O4 B1 O4' 113.1(7) . 2_565 ?
O4 B1 O4' 30.6(4) 2_565 2_565 ?
O4' B1 O4' 104.2(9) 2_565 . ?
O4 B1 O2 123.0(5) . . ?
O4 B1 O2 123.0(5) 2_565 . ?
O4' B1 O2 123.9(5) 2_565 . ?
O4' B1 O2 123.9(5) . . ?
N1 C1 C1 117.1(2) . 2_565 ?
N1 C1 C2 134.4(4) . . ?
C1 C1 C2 108.5(2) 2_565 . ?
C7 C2 C3 119.0(5) . . ?
C7 C2 C1 135.9(4) . . ?
C3 C2 C1 105.1(4) . . ?
C4 C3 C2 123.6(3) . 2_565 ?
C4 C3 C2 123.6(3) . . ?
C2 C3 C2 112.9(6) 2_565 . ?
C3 C4 C5 116.6(3) . 2_565 ?
C3 C4 C5 116.6(3) . . ?
C5 C4 C5 126.7(7) 2_565 . ?
C6 C5 C4 119.5(5) . . ?
C7 C6 C5 123.2(5) . . ?
C2 C7 C6 118.1(4) . . ?
C9 C8 C13 122.5(4) . . ?
C9 C8 N1 119.0(4) . . ?
C13 C8 N1 118.5(4) . . ?
C8 C9 C10 117.3(5) . . ?
C8 C9 C14 122.9(4) . . ?
C10 C9 C14 119.8(5) . . ?
C11 C10 C9 121.3(5) . . ?
C10 C11 C12 120.5(5) . . ?
C11 C12 C13 121.4(5) . . ?
C8 C13 C12 117.0(5) . . ?
C8 C13 C17 123.2(4) . . ?
C12 C13 C17 119.9(5) . . ?
C15 C14 C9 111.5(5) . . ?
C15 C14 C16 111.0(5) . . ?
C9 C14 C16 110.9(5) . . ?
C19 C17 C13 110.7(5) . . ?
C19 C17 C18 110.6(4) . . ?
C13 C17 C18 112.5(4) . . ?
N2 C20 C20 116.9(2) . 2_565 ?
N2 C20 C21 134.6(4) . . ?
C20 C20 C21 108.4(2) 2_565 . ?
C26 C21 C22 118.2(4) . . ?
C26 C21 C20 136.1(4) . . ?
C22 C21 C20 105.7(4) . . ?
C23 C22 C21 124.2(3) . 2_565 ?
C23 C22 C21 124.1(3) . . ?
C21 C22 C21 111.7(6) 2_565 . ?
C22 C23 C24 115.9(3) . . ?
C22 C23 C24 115.9(3) . 2_565 ?
C24 C23 C24 128.1(7) . 2_565 ?
C25 C24 C23 120.9(5) . . ?
C24 C25 C26 122.4(5) . . ?
C21 C26 C25 118.4(5) . . ?
C32 C27 C28 121.0(4) . . ?
C32 C27 N2 118.9(4) . . ?
C28 C27 N2 120.1(4) . . ?
C29 C28 C27 118.5(4) . . ?
C29 C28 C33 119.9(4) . . ?
C27 C28 C33 121.6(4) . . ?
C30 C29 C28 121.4(5) . . ?
C29 C30 C31 118.9(5) . . ?
C32 C31 C30 122.3(5) . . ?
C31 C32 C27 117.7(5) . . ?
C31 C32 C36 119.9(5) . . ?
C27 C32 C36 122.3(4) . . ?
C28 C33 C35 110.7(4) . . ?
C28 C33 C34 111.3(4) . . ?
C35 C33 C34 110.7(4) . . ?
C32 C36 C37 108.2(5) . . ?
C32 C36 C38 112.7(5) . . ?
C37 C36 C38 110.4(5) . . ?
N5 C39 O1 119.3(9) . . ?
N5 C40 C41 108.6(6) . 2_565 ?
N5 C40 C41 108.6(6) . . ?
C41 C40 C41 109.6(8) 2_565 . ?
C42 C41 C40 113.0(7) . . ?
C41 C42 C43 112.5(7) . . ?
C42 C43 C42 111.9(8) . 2_565 ?
C2S C1S C6S 119.8(9) . . ?
C2S C1S C7S 120.4(7) . . ?
C6S C1S C7S 119.8(7) . . ?
C1S C2S C3S 121.7(16) . . ?
C4S C3S C2S 119.7(17) . . ?
C3S C4S C5S 117.3(10) . . ?
C4S C5S C6S 124.0(17) . . ?
C1S C6S C5S 117.4(17) . . ?
C2Q C1Q C6Q 120.0 . . ?
C2Q C1Q C7Q 119.9(5) . . ?
C6Q C1Q C7Q 120.0(5) . . ?
C1Q C2Q C3Q 120.0 . . ?
C4Q C3Q C2Q 120.0 . . ?
C5Q C4Q C3Q 120.0 . . ?
C4Q C5Q C6Q 120.0 . . ?
C5Q C6Q C1Q 120.0 . . ?
C2Q' C1Q' C6Q' 120.0 . . ?
C2Q' C1Q' C7Q' 119.9(5) . . ?
C6Q' C1Q' C7Q' 120.0(5) . . ?
C3Q' C2Q' C1Q' 120.0 . . ?
C2Q' C3Q' C4Q' 120.0 . . ?
C5Q' C4Q' C3Q' 120.0 . . ?
C6Q' C5Q' C4Q' 120.0 . . ?
C5Q' C6Q' C1Q' 120.0 . . ?

_refine_diff_density_max         0.775
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.079

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_aloalbianhopinb
_database_code_depnum_ccdc_archive 'CCDC 2310815'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;IOMC RAS
Russia
;
_audit_update_record             
;
2023-11-28 deposited with the CCDC.	2024-02-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H93 Al2 B N4 O4, 3(C4 H8 O)'
_chemical_formula_sum            'C90 H117 Al2 B N4 O7'
_chemical_formula_weight         1431.64

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'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4182(2)
_cell_length_b                   12.9986(3)
_cell_length_c                   14.7000(3)
_cell_angle_alpha                66.956(2)
_cell_angle_beta                 69.651(2)
_cell_angle_gamma                88.084(2)
_cell_volume                     2032.70(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    100.01(10)
_cell_measurement_reflns_used    9236
_cell_measurement_theta_min      2.6040
_cell_measurement_theta_max      31.1070

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_F_000             772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.626
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.195
_exptl_absorpt_coefficient_mu    0.092
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.884
_oxdiff_exptl_absorpt_empirical_full_max 1.195
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.01(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37386
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.249
_diffrn_reflns_theta_max         29.129
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10897
_reflns_number_gt                7417
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2022.3.0'
_computing_publication_material  'Mercury 2022.3.0'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0742P)²+2.5420P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10897
_refine_ls_number_parameters     609
_refine_ls_number_restraints     170
_refine_ls_R_factor_all          0.1199
_refine_ls_R_factor_gt           0.0805
_refine_ls_wR_factor_ref         0.2165
_refine_ls_wR_factor_gt          0.1944
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.46841(6) 0.51146(6) 0.61641(5) 0.02328(17) Uani 1 1 d . . . . .
O1 O 0.500000 0.500000 0.500000 0.0256(5) Uani 1 2 d S . P . .
N1 N 0.60095(17) 0.53693(16) 0.64781(15) 0.0233(4) Uani 1 1 d . . . . .
N2 N 0.42984(16) 0.37058(17) 0.74008(15) 0.0243(4) Uani 1 1 d . . . . .
C1 C 0.6009(2) 0.4506(2) 0.73511(18) 0.0234(5) Uani 1 1 d . . . . .
C2 C 0.5083(2) 0.3608(2) 0.78538(17) 0.0231(5) Uani 1 1 d . . . . .
C3 C 0.5257(2) 0.2744(2) 0.87848(18) 0.0248(5) Uani 1 1 d . . . . .
C4 C 0.6293(2) 0.3163(2) 0.87990(18) 0.0252(5) Uani 1 1 d . . . . .
C5 C 0.6792(2) 0.4222(2) 0.79460(19) 0.0252(5) Uani 1 1 d . . . . .
C6 C 0.7811(2) 0.4710(2) 0.7850(2) 0.0318(5) Uani 1 1 d . . . . .
H6A H 0.816776 0.541746 0.728799 0.038 Uiso 1 1 calc R U . . .
C7 C 0.8319(2) 0.4131(2) 0.8612(2) 0.0368(6) Uani 1 1 d . . . . .
H7A H 0.902352 0.446660 0.855051 0.044 Uiso 1 1 calc R U . . .
C8 C 0.7832(2) 0.3107(2) 0.9433(2) 0.0348(6) Uani 1 1 d . . . . .
H8A H 0.819947 0.275119 0.992710 0.042 Uiso 1 1 calc R U . . .
C9 C 0.6787(2) 0.2576(2) 0.95492(19) 0.0289(5) Uani 1 1 d . . . . .
C10 C 0.6184(2) 0.1510(2) 1.0334(2) 0.0334(6) Uani 1 1 d . . . . .
H10A H 0.648160 0.107197 1.086185 0.040 Uiso 1 1 calc R U . . .
C11 C 0.5176(3) 0.1112(2) 1.0330(2) 0.0346(6) Uani 1 1 d . . . . .
H11A H 0.478577 0.040300 1.086828 0.042 Uiso 1 1 calc R U . . .
C12 C 0.4693(2) 0.1714(2) 0.95568(19) 0.0301(5) Uani 1 1 d . . . . .
H12A H 0.399719 0.141387 0.957191 0.036 Uiso 1 1 calc R U . . .
C13 C 0.6912(2) 0.6296(2) 0.59980(19) 0.0275(5) Uani 1 1 d . . . . .
C14 C 0.7899(2) 0.6327(2) 0.5143(2) 0.0315(5) Uani 1 1 d . . . . .
C15 C 0.8794(3) 0.7190(3) 0.4741(3) 0.0448(7) Uani 1 1 d . . . . .
H15A H 0.948182 0.722486 0.417477 0.054 Uiso 1 1 calc R U . . .
C16 C 0.8697(3) 0.7989(3) 0.5151(3) 0.0542(9) Uani 1 1 d . . . . .
H16A H 0.932011 0.856247 0.487366 0.065 Uiso 1 1 calc R U . . .
C17 C 0.7697(3) 0.7965(3) 0.5965(3) 0.0489(8) Uani 1 1 d . . . . .
H17A H 0.763722 0.852930 0.623353 0.059 Uiso 1 1 calc R U . . .
C18 C 0.6781(3) 0.7129(2) 0.6394(2) 0.0357(6) Uani 1 1 d . . . . .
C19 C 0.7978(2) 0.5463(2) 0.4676(2) 0.0343(6) Uani 1 1 d . . . . .
H19A H 0.718360 0.528306 0.471146 0.041 Uiso 1 1 calc R U . . .
C20 C 0.8772(3) 0.5895(3) 0.3512(2) 0.0486(8) Uani 1 1 d . . . . .
H20A H 0.870995 0.533871 0.323022 0.073 Uiso 1 1 calc R U . . .
H20B H 0.957290 0.601732 0.345101 0.073 Uiso 1 1 calc R U . . .
H20C H 0.854294 0.660670 0.310622 0.073 Uiso 1 1 calc R U . . .
C21 C 0.8347(3) 0.4357(3) 0.5312(2) 0.0433(7) Uani 1 1 d . . . . .
H21A H 0.837754 0.382522 0.498212 0.065 Uiso 1 1 calc R U . . .
H21B H 0.778534 0.403375 0.604174 0.065 Uiso 1 1 calc R U . . .
H21C H 0.911256 0.450383 0.531737 0.065 Uiso 1 1 calc R U . . .
C22 C 0.5664(3) 0.7137(3) 0.7260(3) 0.0444(7) Uani 1 1 d . . . . .
H22A H 0.505745 0.659104 0.733514 0.053 Uiso 1 1 calc R U . . .
C23 C 0.5234(3) 0.8291(3) 0.6984(3) 0.0576(9) Uani 1 1 d . . . . .
H23A H 0.448824 0.824581 0.753422 0.086 Uiso 1 1 calc R U . . .
H23B H 0.514112 0.853665 0.629789 0.086 Uiso 1 1 calc R U . . .
H23C H 0.579683 0.883383 0.694414 0.086 Uiso 1 1 calc R U . . .
C24 C 0.5805(5) 0.6766(4) 0.8332(3) 0.0821(15) Uani 1 1 d . . . . .
H24A H 0.505053 0.668460 0.888538 0.123 Uiso 1 1 calc R U . . .
H24B H 0.633471 0.733257 0.830000 0.123 Uiso 1 1 calc R U . . .
H24C H 0.612157 0.604233 0.849831 0.123 Uiso 1 1 calc R U . . .
C25 C 0.3331(2) 0.2846(2) 0.79007(19) 0.0313(6) Uani 1 1 d . . . . .
C26 C 0.3376(3) 0.2011(2) 0.7516(2) 0.0387(7) Uani 1 1 d . . . . .
C27 C 0.2429(4) 0.1175(3) 0.8039(3) 0.0631(11) Uani 1 1 d . . . . .
H27A H 0.242309 0.059759 0.779656 0.076 Uiso 1 1 calc R U . . .
C28 C 0.1509(4) 0.1171(4) 0.8895(3) 0.0785(15) Uani 1 1 d . . . . .
H28A H 0.089490 0.057387 0.925537 0.094 Uiso 1 1 calc R U . . .
C29 C 0.1466(3) 0.2017(4) 0.9235(3) 0.0673(13) Uani 1 1 d . . . . .
H29A H 0.080965 0.201343 0.981321 0.081 Uiso 1 1 calc R U . . .
C30 C 0.2374(2) 0.2885(3) 0.8744(2) 0.0456(8) Uani 1 1 d . . . . .
C31 C 0.4398(3) 0.2022(2) 0.6583(2) 0.0409(7) Uani 1 1 d . . . . .
H31A H 0.470149 0.282832 0.610400 0.049 Uiso 1 1 calc R U . . .
C32 C 0.4099(4) 0.1482(3) 0.5927(3) 0.0640(11) Uani 1 1 d . . . . .
H32A H 0.476334 0.163811 0.526880 0.096 Uiso 1 1 calc R U . . .
H32B H 0.343139 0.179704 0.575670 0.096 Uiso 1 1 calc R U . . .
H32C H 0.391302 0.066641 0.633782 0.096 Uiso 1 1 calc R U . . .
C33 C 0.5377(3) 0.1457(3) 0.6918(3) 0.0503(8) Uani 1 1 d . . . . .
H33A H 0.560353 0.182528 0.730306 0.076 Uiso 1 1 calc R U . . .
H33B H 0.604205 0.152398 0.628648 0.076 Uiso 1 1 calc R U . . .
H33C H 0.511262 0.065936 0.737991 0.076 Uiso 1 1 calc R U . . .
C34 C 0.2303(3) 0.3836(4) 0.9113(3) 0.0585(10) Uani 1 1 d . . . . .
H34A H 0.296990 0.442430 0.859327 0.070 Uiso 1 1 calc R U . . .
C35 C 0.1206(4) 0.4383(5) 0.9147(4) 0.0951(17) Uani 1 1 d . U . . .
H35A H 0.120014 0.498427 0.939282 0.143 Uiso 1 1 calc R U . . .
H35B H 0.053521 0.381818 0.963618 0.143 Uiso 1 1 calc R U . . .
H35C H 0.117049 0.470078 0.843537 0.143 Uiso 1 1 calc R U . . .
C36 C 0.2406(5) 0.3438(5) 1.0191(4) 0.0970(17) Uani 1 1 d . U . . .
H36A H 0.311469 0.307727 1.017293 0.146 Uiso 1 1 calc R U . . .
H36B H 0.173473 0.289445 1.072585 0.146 Uiso 1 1 calc R U . . .
H36C H 0.243540 0.408305 1.037235 0.146 Uiso 1 1 calc R U . . .
O1S O 0.9137(3) -0.0012(3) 0.7206(3) 0.1005(12) Uani 1 1 d . . . . .
C1S C 0.7929(4) 0.0101(4) 0.7573(4) 0.0804(13) Uani 1 1 d . . . . .
H1SA H 0.749581 -0.056632 0.822272 0.097 Uiso 1 1 calc R U . . .
H1SB H 0.760372 0.020068 0.702087 0.097 Uiso 1 1 calc R U . . .
C2S C 0.7887(3) 0.1122(4) 0.7795(4) 0.0648(10) Uani 1 1 d . . . . .
H2SA H 0.804245 0.181403 0.713844 0.078 Uiso 1 1 calc R U . . .
H2SB H 0.712408 0.111569 0.832062 0.078 Uiso 1 1 calc R U . . .
C3S C 0.8814(3) 0.1046(4) 0.8227(3) 0.0609(10) Uani 1 1 d . . . . .
H3SA H 0.849171 0.070464 0.901269 0.073 Uiso 1 1 calc R U . . .
H3SB H 0.922343 0.180115 0.798056 0.073 Uiso 1 1 calc R U . . .
C4S C 0.9607(4) 0.0318(4) 0.7811(3) 0.0692(11) Uani 1 1 d . . . . .
H4SA H 1.038650 0.073851 0.736234 0.083 Uiso 1 1 calc R U . . .
H4SB H 0.967481 -0.035252 0.840531 0.083 Uiso 1 1 calc R U . . .
B1 B 0.2914(4) 0.6692(4) 0.6471(4) 0.0306(12) Uani 0.5 1 d D U P . .
O2 O 0.3700(3) 0.5980(3) 0.6388(3) 0.0352(8) Uani 0.5 1 d D U P A .
O3 O 0.1737(5) 0.6382(6) 0.6968(7) 0.058(2) Uani 0.282(3) 1 d D U P A 1
O4 O 0.3172(6) 0.7821(5) 0.5890(7) 0.061(3) Uani 0.282(3) 1 d D U P A 1
C37 C 0.1298(7) 0.7403(6) 0.7074(6) 0.040(2) Uani 0.282(3) 1 d D U P A 1
C38 C 0.2088(5) 0.8301(5) 0.6015(5) 0.0171(15) Uani 0.282(3) 1 d D U P A 1
C39 C 0.0060(9) 0.7290(13) 0.7089(11) 0.057(4) Uani 0.282(3) 1 d D U P A 1
H39A H -0.041013 0.666084 0.774256 0.086 Uiso 0.282(3) 1 calc R U P A 1
H39B H 0.008433 0.715082 0.647376 0.086 Uiso 0.282(3) 1 calc R U P A 1
H39C H -0.028093 0.798820 0.705953 0.086 Uiso 0.282(3) 1 calc R U P A 1
C40 C 0.0759(14) 0.7730(14) 0.8010(10) 0.059(4) Uani 0.282(3) 1 d D U P A 1
H40A H 0.137318 0.797322 0.818327 0.089 Uiso 0.282(3) 1 calc R U P A 1
H40B H 0.026378 0.708039 0.862528 0.089 Uiso 0.282(3) 1 calc R U P A 1
H40C H 0.029463 0.834845 0.782242 0.089 Uiso 0.282(3) 1 calc R U P A 1
C41 C 0.1657(14) 0.8635(13) 0.5097(10) 0.050(4) Uani 0.282(3) 1 d D U P A 1
H41A H 0.224939 0.916860 0.444788 0.075 Uiso 0.282(3) 1 calc R U P A 1
H41B H 0.094619 0.898974 0.525909 0.075 Uiso 0.282(3) 1 calc R U P A 1
H41C H 0.149827 0.796335 0.499444 0.075 Uiso 0.282(3) 1 calc R U P A 1
C42 C 0.2678(18) 0.9353(11) 0.5953(16) 0.084(5) Uani 0.282(3) 1 d D U P A 1
H42A H 0.351002 0.943008 0.555733 0.127 Uiso 0.282(3) 1 calc R U P A 1
H42B H 0.254775 0.928566 0.667217 0.127 Uiso 0.282(3) 1 calc R U P A 1
H42C H 0.235250 1.001881 0.559065 0.127 Uiso 0.282(3) 1 calc R U P A 1
O3' O 0.2393(7) 0.6888(6) 0.7367(5) 0.032(2) Uani 0.218(3) 1 d D U P A 2
O4' O 0.2633(8) 0.7416(8) 0.5648(5) 0.042(2) Uani 0.218(3) 1 d D U P A 2
C37' C 0.1868(10) 0.7922(8) 0.7036(9) 0.040(2) Uani 0.218(3) 1 d D U P A 2
C38' C 0.1503(9) 0.7641(11) 0.6262(8) 0.052(4) Uani 0.218(3) 1 d D U P A 2
C39' C 0.2156(11) 0.9186(9) 0.6304(11) 0.043(4) Uani 0.218(3) 1 d D U P A 2
H39D H 0.239166 0.959211 0.665619 0.064 Uiso 0.218(3) 1 calc R U P A 2
H39E H 0.147199 0.947786 0.615222 0.064 Uiso 0.218(3) 1 calc R U P A 2
H39F H 0.278937 0.929263 0.563887 0.064 Uiso 0.218(3) 1 calc R U P A 2
C40' C 0.1048(19) 0.8125(17) 0.7979(13) 0.059(4) Uani 0.218(3) 1 d D U P A 2
H40D H 0.122340 0.768038 0.861312 0.089 Uiso 0.218(3) 1 calc R U P A 2
H40E H 0.024841 0.789901 0.809966 0.089 Uiso 0.218(3) 1 calc R U P A 2
H40F H 0.114434 0.892630 0.783313 0.089 Uiso 0.218(3) 1 calc R U P A 2
C41' C 0.0426(14) 0.6910(18) 0.7197(16) 0.072(6) Uani 0.218(3) 1 d D U P A 2
H41D H 0.068881 0.630654 0.767227 0.108 Uiso 0.218(3) 1 d R U P A 2
H41E H 0.007041 0.739904 0.753528 0.108 Uiso 0.218(3) 1 d R U P A 2
H41F H -0.012659 0.660624 0.701858 0.108 Uiso 0.218(3) 1 d R U P A 2
C42' C 0.1271(15) 0.8662(13) 0.5405(12) 0.039(4) Uani 0.218(3) 1 d D U P A 2
H42D H 0.199782 0.914911 0.492413 0.059 Uiso 0.218(3) 1 calc R U P A 2
H42E H 0.072328 0.908375 0.574072 0.059 Uiso 0.218(3) 1 calc R U P A 2
H42F H 0.094242 0.840431 0.500237 0.059 Uiso 0.218(3) 1 calc R U P A 2
H1 H 0.377200 0.591040 0.637240 0.047 Uiso 0.5 1 d . U P B 3
O2S O 0.1973(11) 0.8403(12) 0.7404(10) 0.182(5) Uani 0.5 1 d D U P C 3
C5S C 0.1088(12) 0.7478(10) 0.7987(10) 0.105(4) Uani 0.5 1 d D U P C 3
H5SA H 0.048548 0.758450 0.858407 0.126 Uiso 0.5 1 calc R U P C 3
H5SB H 0.140685 0.676279 0.826855 0.126 Uiso 0.5 1 calc R U P C 3
C6S C 0.0604(15) 0.7491(13) 0.7159(9) 0.131(6) Uani 0.5 1 d D U P C 3
H6SA H -0.021035 0.764958 0.736917 0.157 Uiso 0.5 1 calc R U P C 3
H6SB H 0.061650 0.673856 0.713790 0.157 Uiso 0.5 1 calc R U P C 3
C7S C 0.1303(10) 0.8380(11) 0.6050(9) 0.097(3) Uani 0.5 1 d D U P C 3
H7SA H 0.152301 0.806777 0.550263 0.116 Uiso 0.5 1 calc R U P C 3
H7SB H 0.089227 0.904704 0.583536 0.116 Uiso 0.5 1 calc R U P C 3
C8S C 0.2335(12) 0.8632(17) 0.6297(11) 0.142(6) Uiso 0.5 1 d D . P C 3
H8SA H 0.294583 0.815905 0.611543 0.171 Uiso 0.5 1 calc R U P C 3
H8SB H 0.266016 0.943177 0.586494 0.171 Uiso 0.5 1 calc R U P C 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O2 1.669(3) . ?
Al1 O1 1.6833(7) . ?
Al1 N1 1.928(2) . ?
Al1 N2 1.933(2) . ?
Al1 H1 1.5411 . ?
N1 C1 1.334(3) . ?
N1 C13 1.442(3) . ?
N2 C2 1.336(3) . ?
N2 C25 1.437(3) . ?
C1 C2 1.433(3) . ?
C1 C5 1.471(3) . ?
C2 C3 1.472(3) . ?
C3 C12 1.375(3) . ?
C3 C4 1.424(3) . ?
C4 C9 1.397(3) . ?
C4 C5 1.420(3) . ?
C5 C6 1.372(3) . ?
C6 C7 1.421(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.373(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.416(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.424(4) . ?
C10 C11 1.373(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.418(3) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.398(4) . ?
C13 C14 1.405(4) . ?
C14 C15 1.397(4) . ?
C14 C19 1.514(4) . ?
C15 C16 1.374(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.384(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.385(4) . ?
C17 H17A 0.9500 . ?
C18 C22 1.525(4) . ?
C19 C20 1.525(4) . ?
C19 C21 1.534(4) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.523(4) . ?
C22 C24 1.530(5) . ?
C22 H22A 1.0000 . ?
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 1.399(4) . ?
C25 C30 1.405(4) . ?
C26 C27 1.398(4) . ?
C26 C31 1.506(4) . ?
C27 C28 1.373(6) . ?
C27 H27A 0.9500 . ?
C28 C29 1.367(7) . ?
C28 H28A 0.9500 . ?
C29 C30 1.396(5) . ?
C29 H29A 0.9500 . ?
C30 C34 1.520(5) . ?
C31 C33 1.527(4) . ?
C31 C32 1.535(4) . ?
C31 H31A 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.510(5) . ?
C34 C36 1.513(5) . ?
C34 H34A 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
O1S C4S 1.411(5) . ?
O1S C1S 1.430(5) . ?
C1S C2S 1.481(6) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.480(5) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.487(5) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
B1 O2 1.331(4) . ?
B1 O4 1.358(5) . ?
B1 O4' 1.360(5) . ?
B1 O3' 1.369(5) . ?
B1 O3 1.378(5) . ?
B1 H1 1.4580 . ?
O2 H1 0.1282 . ?
O3 C37 1.462(5) . ?
O4 C38 1.448(5) . ?
C37 C40 1.524(5) . ?
C37 C38 1.530(5) . ?
C37 C39 1.540(5) . ?
C38 C41 1.524(5) . ?
C38 C42 1.530(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O3' C37' 1.456(5) . ?
O4' C38' 1.474(5) . ?
C37' C40' 1.521(5) . ?
C37' C38' 1.526(5) . ?
C37' C39' 1.540(5) . ?
C38' C42' 1.533(5) . ?
C38' C41' 1.537(5) . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
C40' H40D 0.9800 . ?
C40' H40E 0.9800 . ?
C40' H40F 0.9800 . ?
C41' H41D 0.9601 . ?
C41' H41E 0.9600 . ?
C41' H41F 0.9600 . ?
C42' H42D 0.9800 . ?
C42' H42E 0.9800 . ?
C42' H42F 0.9800 . ?
O2S C5S 1.420(5) . ?
O2S C8S 1.435(5) . ?
C5S C6S 1.527(5) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C6S C7S 1.535(5) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S C8S 1.526(5) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?

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 Al1 O1 115.04(13) . . ?
O2 Al1 N1 111.92(15) . . ?
O1 Al1 N1 114.83(7) . . ?
O2 Al1 N2 109.63(15) . . ?
O1 Al1 N2 115.37(7) . . ?
N1 Al1 N2 86.82(8) . . ?
O2 Al1 H1 0.2 . . ?
O1 Al1 H1 115.0 . . ?
N1 Al1 H1 112.1 . . ?
N2 Al1 H1 109.5 . . ?
Al1 O1 Al1 180.0 2_666 . ?
C1 N1 C13 117.42(19) . . ?
C1 N1 Al1 109.43(16) . . ?
C13 N1 Al1 133.07(15) . . ?
C2 N2 C25 118.88(19) . . ?
C2 N2 Al1 109.36(16) . . ?
C25 N2 Al1 131.66(15) . . ?
N1 C1 C2 117.4(2) . . ?
N1 C1 C5 134.0(2) . . ?
C2 C1 C5 108.59(19) . . ?
N2 C2 C1 117.0(2) . . ?
N2 C2 C3 134.5(2) . . ?
C1 C2 C3 108.44(19) . . ?
C12 C3 C4 118.8(2) . . ?
C12 C3 C2 136.1(2) . . ?
C4 C3 C2 105.1(2) . . ?
C9 C4 C5 123.7(2) . . ?
C9 C4 C3 123.6(2) . . ?
C5 C4 C3 112.6(2) . . ?
C6 C5 C4 118.7(2) . . ?
C6 C5 C1 136.1(2) . . ?
C4 C5 C1 105.2(2) . . ?
C5 C6 C7 118.4(2) . . ?
C5 C6 H6A 120.8 . . ?
C7 C6 H6A 120.8 . . ?
C8 C7 C6 122.5(2) . . ?
C8 C7 H7A 118.7 . . ?
C6 C7 H7A 118.7 . . ?
C7 C8 C9 120.5(2) . . ?
C7 C8 H8A 119.8 . . ?
C9 C8 H8A 119.8 . . ?
C4 C9 C8 116.2(2) . . ?
C4 C9 C10 116.2(2) . . ?
C8 C9 C10 127.7(2) . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C10 C11 C12 122.8(2) . . ?
C10 C11 H11A 118.6 . . ?
C12 C11 H11A 118.6 . . ?
C3 C12 C11 118.4(2) . . ?
C3 C12 H12A 120.8 . . ?
C11 C12 H12A 120.8 . . ?
C18 C13 C14 122.3(2) . . ?
C18 C13 N1 119.3(2) . . ?
C14 C13 N1 118.4(2) . . ?
C15 C14 C13 117.3(3) . . ?
C15 C14 C19 121.7(3) . . ?
C13 C14 C19 121.1(2) . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 H15A 119.5 . . ?
C14 C15 H15A 119.5 . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
C16 C17 C18 120.9(3) . . ?
C16 C17 H17A 119.5 . . ?
C18 C17 H17A 119.5 . . ?
C17 C18 C13 117.9(3) . . ?
C17 C18 C22 120.5(3) . . ?
C13 C18 C22 121.6(2) . . ?
C14 C19 C20 113.3(3) . . ?
C14 C19 C21 112.7(2) . . ?
C20 C19 C21 109.4(2) . . ?
C14 C19 H19A 107.0 . . ?
C20 C19 H19A 107.0 . . ?
C21 C19 H19A 107.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C18 112.2(3) . . ?
C23 C22 C24 108.9(3) . . ?
C18 C22 C24 111.7(3) . . ?
C23 C22 H22A 108.0 . . ?
C18 C22 H22A 108.0 . . ?
C24 C22 H22A 108.0 . . ?
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 . . ?
C26 C25 C30 122.6(3) . . ?
C26 C25 N2 118.5(2) . . ?
C30 C25 N2 118.9(3) . . ?
C27 C26 C25 116.7(3) . . ?
C27 C26 C31 122.2(3) . . ?
C25 C26 C31 121.1(2) . . ?
C28 C27 C26 121.4(4) . . ?
C28 C27 H27A 119.3 . . ?
C26 C27 H27A 119.3 . . ?
C29 C28 C27 120.8(3) . . ?
C29 C28 H28A 119.6 . . ?
C27 C28 H28A 119.6 . . ?
C28 C29 C30 120.9(4) . . ?
C28 C29 H29A 119.6 . . ?
C30 C29 H29A 119.6 . . ?
C29 C30 C25 117.4(4) . . ?
C29 C30 C34 120.3(3) . . ?
C25 C30 C34 122.2(3) . . ?
C26 C31 C33 112.0(2) . . ?
C26 C31 C32 113.8(3) . . ?
C33 C31 C32 108.9(3) . . ?
C26 C31 H31A 107.3 . . ?
C33 C31 H31A 107.3 . . ?
C32 C31 H31A 107.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C36 109.3(3) . . ?
C35 C34 C30 112.7(4) . . ?
C36 C34 C30 111.6(4) . . ?
C35 C34 H34A 107.7 . . ?
C36 C34 H34A 107.7 . . ?
C30 C34 H34A 107.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C4S O1S C1S 106.3(3) . . ?
O1S C1S C2S 103.7(4) . . ?
O1S C1S H1SA 111.0 . . ?
C2S C1S H1SA 111.0 . . ?
O1S C1S H1SB 111.0 . . ?
C2S C1S H1SB 111.0 . . ?
H1SA C1S H1SB 109.0 . . ?
C3S C2S C1S 103.3(3) . . ?
C3S C2S H2SA 111.1 . . ?
C1S C2S H2SA 111.1 . . ?
C3S C2S H2SB 111.1 . . ?
C1S C2S H2SB 111.1 . . ?
H2SA C2S H2SB 109.1 . . ?
C2S C3S C4S 104.8(3) . . ?
C2S C3S H3SA 110.8 . . ?
C4S C3S H3SA 110.8 . . ?
C2S C3S H3SB 110.8 . . ?
C4S C3S H3SB 110.8 . . ?
H3SA C3S H3SB 108.9 . . ?
O1S C4S C3S 107.5(3) . . ?
O1S C4S H4SA 110.2 . . ?
C3S C4S H4SA 110.2 . . ?
O1S C4S H4SB 110.2 . . ?
C3S C4S H4SB 110.2 . . ?
H4SA C4S H4SB 108.5 . . ?
O2 B1 O4 122.3(5) . . ?
O2 B1 O4' 124.4(5) . . ?
O2 B1 O3' 123.8(5) . . ?
O4' B1 O3' 111.3(5) . . ?
O2 B1 O3 124.8(5) . . ?
O4 B1 O3 111.7(5) . . ?
O2 B1 H1 0.5 . . ?
B1 O2 Al1 174.3(4) . . ?
B1 O2 H1 173.9 . . ?
Al1 O2 H1 2.5 . . ?
B1 O3 C37 103.0(5) . . ?
B1 O4 C38 107.3(5) . . ?
O3 C37 C40 134.1(9) . . ?
O3 C37 C38 100.4(5) . . ?
C40 C37 C38 118.5(8) . . ?
O3 C37 C39 102.8(8) . . ?
C40 C37 C39 86.1(8) . . ?
C38 C37 C39 110.9(8) . . ?
O4 C38 C41 117.3(9) . . ?
O4 C38 C37 100.8(5) . . ?
C41 C38 C37 116.1(8) . . ?
O4 C38 C42 89.2(10) . . ?
C41 C38 C42 108.8(10) . . ?
C37 C38 C42 121.6(10) . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42A 109.5 . . ?
C38 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C38 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
B1 O3' C37' 105.8(6) . . ?
B1 O4' C38' 98.5(6) . . ?
O3' C37' C40' 112.0(10) . . ?
O3' C37' C38' 93.9(7) . . ?
C40' C37' C38' 125.1(14) . . ?
O3' C37' C39' 142.7(11) . . ?
C40' C37' C39' 93.5(11) . . ?
C38' C37' C39' 92.9(10) . . ?
O4' C38' C37' 98.5(8) . . ?
O4' C38' C42' 101.2(9) . . ?
C37' C38' C42' 114.4(10) . . ?
O4' C38' C41' 135.0(13) . . ?
C37' C38' C41' 89.0(13) . . ?
C42' C38' C41' 115.8(13) . . ?
C37' C39' H39D 109.5 . . ?
C37' C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C37' C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C37' C40' H40D 109.5 . . ?
C37' C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C37' C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
C38' C41' H41D 107.5 . . ?
C38' C41' H41E 104.5 . . ?
H41D C41' H41E 109.5 . . ?
C38' C41' H41F 116.2 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 109.5 . . ?
C38' C42' H42D 109.5 . . ?
C38' C42' H42E 109.5 . . ?
H42D C42' H42E 109.5 . . ?
C38' C42' H42F 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?
C5S O2S C8S 108.8(13) . . ?
O2S C5S C6S 102.9(11) . . ?
O2S C5S H5SA 111.2 . . ?
C6S C5S H5SA 111.2 . . ?
O2S C5S H5SB 111.2 . . ?
C6S C5S H5SB 111.2 . . ?
H5SA C5S H5SB 109.1 . . ?
C5S C6S C7S 111.9(11) . . ?
C5S C6S H6SA 109.2 . . ?
C7S C6S H6SA 109.2 . . ?
C5S C6S H6SB 109.2 . . ?
C7S C6S H6SB 109.2 . . ?
H6SA C6S H6SB 107.9 . . ?
C8S C7S C6S 97.2(12) . . ?
C8S C7S H7SA 112.3 . . ?
C6S C7S H7SA 112.3 . . ?
C8S C7S H7SB 112.3 . . ?
C6S C7S H7SB 112.3 . . ?
H7SA C7S H7SB 109.9 . . ?
O2S C8S C7S 109.6(11) . . ?
O2S C8S H8SA 109.8 . . ?
C7S C8S H8SA 109.8 . . ?
O2S C8S H8SB 109.8 . . ?
C7S C8S H8SB 109.8 . . ?
H8SA C8S H8SB 108.2 . . ?

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
C13 N1 C1 C2 177.3(2) . . . . ?
Al1 N1 C1 C2 0.3(3) . . . . ?
C13 N1 C1 C5 -4.5(4) . . . . ?
Al1 N1 C1 C5 178.5(2) . . . . ?
C25 N2 C2 C1 -177.6(2) . . . . ?
Al1 N2 C2 C1 -1.0(3) . . . . ?
C25 N2 C2 C3 4.0(4) . . . . ?
Al1 N2 C2 C3 -179.3(2) . . . . ?
N1 C1 C2 N2 0.5(3) . . . . ?
C5 C1 C2 N2 -178.1(2) . . . . ?
N1 C1 C2 C3 179.3(2) . . . . ?
C5 C1 C2 C3 0.6(3) . . . . ?
N2 C2 C3 C12 -0.7(5) . . . . ?
C1 C2 C3 C12 -179.2(3) . . . . ?
N2 C2 C3 C4 178.2(3) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C12 C3 C4 C9 1.0(4) . . . . ?
C2 C3 C4 C9 -178.2(2) . . . . ?
C12 C3 C4 C5 178.9(2) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C9 C4 C5 C6 -0.6(4) . . . . ?
C3 C4 C5 C6 -178.5(2) . . . . ?
C9 C4 C5 C1 178.6(2) . . . . ?
C3 C4 C5 C1 0.7(3) . . . . ?
N1 C1 C5 C6 -0.2(5) . . . . ?
C2 C1 C5 C6 178.1(3) . . . . ?
N1 C1 C5 C4 -179.1(3) . . . . ?
C2 C1 C5 C4 -0.8(3) . . . . ?
C4 C5 C6 C7 -0.1(4) . . . . ?
C1 C5 C6 C7 -178.9(3) . . . . ?
C5 C6 C7 C8 0.2(4) . . . . ?
C6 C7 C8 C9 0.3(4) . . . . ?
C5 C4 C9 C8 1.1(4) . . . . ?
C3 C4 C9 C8 178.7(2) . . . . ?
C5 C4 C9 C10 -178.3(2) . . . . ?
C3 C4 C9 C10 -0.6(4) . . . . ?
C7 C8 C9 C4 -0.9(4) . . . . ?
C7 C8 C9 C10 178.3(3) . . . . ?
C4 C9 C10 C11 -0.3(4) . . . . ?
C8 C9 C10 C11 -179.6(3) . . . . ?
C9 C10 C11 C12 0.9(4) . . . . ?
C4 C3 C12 C11 -0.4(4) . . . . ?
C2 C3 C12 C11 178.5(3) . . . . ?
C10 C11 C12 C3 -0.5(4) . . . . ?
C1 N1 C13 C18 -83.1(3) . . . . ?
Al1 N1 C13 C18 93.1(3) . . . . ?
C1 N1 C13 C14 96.9(3) . . . . ?
Al1 N1 C13 C14 -86.9(3) . . . . ?
C18 C13 C14 C15 4.3(4) . . . . ?
N1 C13 C14 C15 -175.6(2) . . . . ?
C18 C13 C14 C19 -175.3(2) . . . . ?
N1 C13 C14 C19 4.8(3) . . . . ?
C13 C14 C15 C16 -1.6(4) . . . . ?
C19 C14 C15 C16 178.0(3) . . . . ?
C14 C15 C16 C17 -0.9(5) . . . . ?
C15 C16 C17 C18 0.9(5) . . . . ?
C16 C17 C18 C13 1.7(4) . . . . ?
C16 C17 C18 C22 -177.5(3) . . . . ?
C14 C13 C18 C17 -4.4(4) . . . . ?
N1 C13 C18 C17 175.6(2) . . . . ?
C14 C13 C18 C22 174.8(2) . . . . ?
N1 C13 C18 C22 -5.3(4) . . . . ?
C15 C14 C19 C20 -26.4(3) . . . . ?
C13 C14 C19 C20 153.2(2) . . . . ?
C15 C14 C19 C21 98.5(3) . . . . ?
C13 C14 C19 C21 -81.9(3) . . . . ?
C17 C18 C22 C23 47.6(4) . . . . ?
C13 C18 C22 C23 -131.5(3) . . . . ?
C17 C18 C22 C24 -74.9(4) . . . . ?
C13 C18 C22 C24 106.0(3) . . . . ?
C2 N2 C25 C26 -98.9(3) . . . . ?
Al1 N2 C25 C26 85.3(3) . . . . ?
C2 N2 C25 C30 81.9(3) . . . . ?
Al1 N2 C25 C30 -93.9(3) . . . . ?
C30 C25 C26 C27 -2.3(4) . . . . ?
N2 C25 C26 C27 178.6(2) . . . . ?
C30 C25 C26 C31 177.6(2) . . . . ?
N2 C25 C26 C31 -1.5(4) . . . . ?
C25 C26 C27 C28 -0.7(5) . . . . ?
C31 C26 C27 C28 179.4(3) . . . . ?
C26 C27 C28 C29 3.0(6) . . . . ?
C27 C28 C29 C30 -2.2(6) . . . . ?
C28 C29 C30 C25 -0.7(5) . . . . ?
C28 C29 C30 C34 178.5(3) . . . . ?
C26 C25 C30 C29 3.0(4) . . . . ?
N2 C25 C30 C29 -177.9(2) . . . . ?
C26 C25 C30 C34 -176.2(3) . . . . ?
N2 C25 C30 C34 2.9(4) . . . . ?
C27 C26 C31 C33 -95.1(3) . . . . ?
C25 C26 C31 C33 85.0(3) . . . . ?
C27 C26 C31 C32 28.9(4) . . . . ?
C25 C26 C31 C32 -151.0(3) . . . . ?
C29 C30 C34 C35 -52.5(4) . . . . ?
C25 C30 C34 C35 126.7(4) . . . . ?
C29 C30 C34 C36 70.9(4) . . . . ?
C25 C30 C34 C36 -109.9(4) . . . . ?
C4S O1S C1S C2S 36.9(5) . . . . ?
O1S C1S C2S C3S -36.8(5) . . . . ?
C1S C2S C3S C4S 23.1(5) . . . . ?
C1S O1S C4S C3S -22.2(5) . . . . ?
C2S C3S C4S O1S -1.3(5) . . . . ?
O2 B1 O3 C37 166.5(6) . . . . ?
O4 B1 O3 C37 -25.9(10) . . . . ?
O2 B1 O4 C38 168.4(6) . . . . ?
O3 B1 O4 C38 0.5(10) . . . . ?
B1 O3 C37 C40 -110.0(12) . . . . ?
B1 O3 C37 C38 38.6(9) . . . . ?
B1 O3 C37 C39 153.0(8) . . . . ?
B1 O4 C38 C41 -103.3(10) . . . . ?
B1 O4 C38 C37 23.7(9) . . . . ?
B1 O4 C38 C42 145.8(10) . . . . ?
O3 C37 C38 O4 -37.7(9) . . . . ?
C40 C37 C38 O4 117.1(10) . . . . ?
C39 C37 C38 O4 -145.8(9) . . . . ?
O3 C37 C38 C41 90.1(10) . . . . ?
C40 C37 C38 C41 -115.1(12) . . . . ?
C39 C37 C38 C41 -18.0(12) . . . . ?
O3 C37 C38 C42 -133.6(11) . . . . ?
C40 C37 C38 C42 21.3(15) . . . . ?
C39 C37 C38 C42 118.3(13) . . . . ?
O2 B1 O3' C37' 164.1(7) . . . . ?
O4' B1 O3' C37' -8.3(11) . . . . ?
O2 B1 O4' C38' 160.8(7) . . . . ?
O3' B1 O4' C38' -26.9(10) . . . . ?
B1 O3' C37' C40' 168.3(13) . . . . ?
B1 O3' C37' C38' 37.8(9) . . . . ?
B1 O3' C37' C39' -62.1(19) . . . . ?
B1 O4' C38' C37' 49.8(9) . . . . ?
B1 O4' C38' C42' 166.9(10) . . . . ?
B1 O4' C38' C41' -47(2) . . . . ?
O3' C37' C38' O4' -53.0(9) . . . . ?
C40' C37' C38' O4' -173.4(12) . . . . ?
C39' C37' C38' O4' 90.3(9) . . . . ?
O3' C37' C38' C42' -159.5(10) . . . . ?
C40' C37' C38' C42' 80.1(15) . . . . ?
C39' C37' C38' C42' -16.2(12) . . . . ?
O3' C37' C38' C41' 82.5(11) . . . . ?
C40' C37' C38' C41' -38.0(15) . . . . ?
C39' C37' C38' C41' -134.3(11) . . . . ?
C8S O2S C5S C6S -22.9(18) . . . . ?
O2S C5S C6S C7S 5.3(19) . . . . ?
C5S C6S C7S C8S 12.7(18) . . . . ?
C5S O2S C8S C7S 34(2) . . . . ?
C6S C7S C8S O2S -26.9(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C40^a H40C^a O1S 0.98 2.57 3.551(17) 176.3 1_465 yes

_refine_diff_density_max         0.604
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.060

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_aloalbiancynco
_database_code_depnum_ccdc_archive 'CCDC 2310813'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;IOMC RAS
Russia
;
_audit_update_record             
;
2023-11-28 deposited with the CCDC.	2024-02-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H99 Al2 N5 O3'
_chemical_formula_weight         1304.66

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   28.4173(15)
_cell_length_b                   12.7221(7)
_cell_length_c                   20.6197(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7454.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16947
_cell_measurement_theta_min      1.9510
_cell_measurement_theta_max      23.6560

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_F_000             2800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.091
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7201
_exptl_absorpt_correction_T_max  0.9579
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus tube'
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72003
_diffrn_reflns_av_unetI/netI     0.1195
_diffrn_reflns_av_R_equivalents  0.1449
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.365
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_full        25.025
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             13075
_reflns_number_gt                8799
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.931
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.988

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       APEX3
_computing_cell_refinement       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_structure_solution    SHELXT-2014/5
_computing_structure_refinement  SHELXL-2018/3
_computing_molecular_graphics    'Mercury 2022.3.0'
_computing_publication_material  'Mercury 2022.3.0'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0504P)²+2.9931P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0044(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 3001 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(16)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         13075
_refine_ls_number_parameters     882
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0735
_refine_ls_wR_factor_ref         0.1622
_refine_ls_wR_factor_gt          0.1384
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.60416(6) 0.68576(14) 0.50904(9) 0.0287(4) Uani 1 1 d . . . . .
Al2 Al 0.66217(6) 0.49806(15) 0.49278(9) 0.0286(4) Uani 1 1 d . . . . .
O1 O 0.60796(13) 0.5562(3) 0.49105(19) 0.0291(10) Uani 1 1 d . . . . .
O2 O 0.66078(13) 0.7378(3) 0.51685(19) 0.0305(10) Uani 1 1 d . . . . .
O3 O 0.70370(13) 0.5863(3) 0.52352(19) 0.0307(10) Uani 1 1 d . . . . .
N1 N 0.57053(18) 0.7373(4) 0.5830(2) 0.0314(13) Uani 1 1 d . . . . .
N2 N 0.56313(18) 0.7661(4) 0.4565(2) 0.0290(12) Uani 1 1 d . . . . .
N3 N 0.66399(17) 0.3647(4) 0.5334(2) 0.0284(12) Uani 1 1 d . . . . .
N4 N 0.69175(17) 0.4370(4) 0.4183(2) 0.0286(12) Uani 1 1 d . . . . .
N5 N 0.73811(18) 0.7497(4) 0.5411(3) 0.0358(13) Uani 1 1 d . . . . .
C1 C 0.5410(2) 0.8134(5) 0.5630(3) 0.0312(15) Uani 1 1 d . . . . .
C2 C 0.5367(2) 0.8280(5) 0.4945(3) 0.0295(14) Uani 1 1 d . . . . .
C3 C 0.5010(2) 0.9101(5) 0.4827(3) 0.0327(16) Uani 1 1 d . . . . .
C4 C 0.4871(2) 0.9441(5) 0.5452(3) 0.0339(16) Uani 1 1 d . . . . .
C5 C 0.5097(2) 0.8878(5) 0.5964(3) 0.0330(15) Uani 1 1 d . . . . .
C6 C 0.4989(2) 0.9130(5) 0.6595(3) 0.0378(17) Uani 1 1 d . . . . .
H6A H 0.513072 0.876220 0.694525 0.045 Uiso 1 1 calc R U . . .
C7 C 0.4662(2) 0.9952(5) 0.6711(4) 0.0414(17) Uani 1 1 d . . . . .
H7A H 0.458953 1.013320 0.714670 0.050 Uiso 1 1 calc R U . . .
C8 C 0.4448(2) 1.0492(5) 0.6220(3) 0.0416(18) Uani 1 1 d . . . . .
H8A H 0.423435 1.104271 0.632031 0.050 Uiso 1 1 calc R U . . .
C9 C 0.4542(2) 1.0239(5) 0.5563(3) 0.0380(17) Uani 1 1 d . . . . .
C10 C 0.4351(2) 1.0718(5) 0.5001(4) 0.0434(18) Uani 1 1 d . . . . .
H10A H 0.412904 1.127206 0.504516 0.052 Uiso 1 1 calc R U . . .
C11 C 0.4482(2) 1.0389(6) 0.4396(4) 0.0428(18) Uani 1 1 d . . . . .
H11A H 0.434460 1.071861 0.402918 0.051 Uiso 1 1 calc R U . . .
C12 C 0.4817(2) 0.9573(5) 0.4294(3) 0.0373(17) Uani 1 1 d . . . . .
H12A H 0.490337 0.936202 0.386856 0.045 Uiso 1 1 calc R U . . .
C13 C 0.5729(2) 0.7107(5) 0.6506(3) 0.0331(16) Uani 1 1 d . . . . .
C14 C 0.5455(2) 0.6260(5) 0.6726(3) 0.0342(16) Uani 1 1 d . . . . .
C15 C 0.5460(3) 0.6038(6) 0.7384(3) 0.0445(19) Uani 1 1 d . . . . .
H15A H 0.527471 0.547328 0.754425 0.053 Uiso 1 1 calc R U . . .
C16 C 0.5731(3) 0.6627(6) 0.7815(3) 0.0457(19) Uani 1 1 d . . . . .
H16A H 0.572153 0.647736 0.826654 0.055 Uiso 1 1 calc R U . . .
C17 C 0.6010(3) 0.7421(6) 0.7586(3) 0.0425(18) Uani 1 1 d . . . . .
H17A H 0.619942 0.780659 0.788227 0.051 Uiso 1 1 calc R U . . .
C18 C 0.6024(2) 0.7676(5) 0.6930(3) 0.0331(16) Uani 1 1 d . . . . .
C19 C 0.5158(2) 0.5628(5) 0.6256(3) 0.0361(16) Uani 1 1 d . . . . .
H19A H 0.532789 0.562325 0.583131 0.043 Uiso 1 1 calc R U . . .
C20 C 0.5092(3) 0.4482(5) 0.6461(4) 0.0489(19) Uani 1 1 d . . . . .
H20A H 0.539826 0.417188 0.656485 0.073 Uiso 1 1 calc R U . . .
H20B H 0.494595 0.408747 0.610542 0.073 Uiso 1 1 calc R U . . .
H20C H 0.488789 0.445101 0.684409 0.073 Uiso 1 1 calc R U . . .
C21 C 0.4679(3) 0.6133(6) 0.6140(4) 0.052(2) Uani 1 1 d . . . . .
H21A H 0.472221 0.683842 0.595891 0.078 Uiso 1 1 calc R U . . .
H21B H 0.450826 0.618296 0.655209 0.078 Uiso 1 1 calc R U . . .
H21C H 0.449808 0.570202 0.583508 0.078 Uiso 1 1 calc R U . . .
C22 C 0.6352(3) 0.8539(6) 0.6688(3) 0.0415(18) Uani 1 1 d . . . . .
H22A H 0.633802 0.853714 0.620381 0.050 Uiso 1 1 calc R U . . .
C23 C 0.6860(2) 0.8307(6) 0.6885(3) 0.0461(19) Uani 1 1 d . . . . .
H23A H 0.706760 0.885015 0.670711 0.069 Uiso 1 1 calc R U . . .
H23B H 0.695337 0.761845 0.671461 0.069 Uiso 1 1 calc R U . . .
H23C H 0.688485 0.830281 0.735894 0.069 Uiso 1 1 calc R U . . .
C24 C 0.6216(3) 0.9631(6) 0.6916(4) 0.060(2) Uani 1 1 d . . . . .
H24A H 0.590699 0.981639 0.673785 0.091 Uiso 1 1 calc R U . . .
H24B H 0.645093 1.013893 0.676616 0.091 Uiso 1 1 calc R U . . .
H24C H 0.620135 0.964200 0.739070 0.091 Uiso 1 1 calc R U . . .
C25 C 0.5535(2) 0.7625(5) 0.3876(3) 0.0314(15) Uani 1 1 d . . . . .
C26 C 0.5113(2) 0.7150(5) 0.3655(3) 0.0332(15) Uani 1 1 d . . . . .
C27 C 0.5040(2) 0.7094(5) 0.2989(3) 0.0398(17) Uani 1 1 d . . . . .
H27A H 0.476206 0.677046 0.282983 0.048 Uiso 1 1 calc R U . . .
C28 C 0.5361(3) 0.7496(5) 0.2557(3) 0.0415(18) Uani 1 1 d . . . . .
H28A H 0.530154 0.745354 0.210377 0.050 Uiso 1 1 calc R U . . .
C29 C 0.5774(3) 0.7967(5) 0.2783(3) 0.0405(17) Uani 1 1 d . . . . .
H29A H 0.599555 0.823374 0.247997 0.049 Uiso 1 1 calc R U . . .
C30 C 0.5865(2) 0.8052(5) 0.3440(3) 0.0322(15) Uani 1 1 d . . . . .
C31 C 0.4759(2) 0.6663(5) 0.4123(3) 0.0379(17) Uani 1 1 d . . . . .
H31A H 0.477630 0.706598 0.453846 0.045 Uiso 1 1 calc R U . . .
C32 C 0.4887(3) 0.5527(6) 0.4272(3) 0.0478(19) Uani 1 1 d . . . . .
H32A H 0.520998 0.549591 0.443886 0.072 Uiso 1 1 calc R U . . .
H32B H 0.486475 0.510655 0.387469 0.072 Uiso 1 1 calc R U . . .
H32C H 0.467025 0.524605 0.459794 0.072 Uiso 1 1 calc R U . . .
C33 C 0.4246(2) 0.6725(7) 0.3878(4) 0.054(2) Uani 1 1 d . . . . .
H33A H 0.417543 0.744729 0.374511 0.081 Uiso 1 1 calc R U . . .
H33B H 0.403180 0.651359 0.422605 0.081 Uiso 1 1 calc R U . . .
H33C H 0.420681 0.625254 0.350616 0.081 Uiso 1 1 calc R U . . .
C34 C 0.6310(2) 0.8598(5) 0.3674(3) 0.0377(16) Uani 1 1 d . . . . .
H34A H 0.628580 0.869314 0.415390 0.045 Uiso 1 1 calc R U . . .
C35 C 0.6745(3) 0.7915(7) 0.3531(4) 0.054(2) Uani 1 1 d . . . . .
H35A H 0.670260 0.721943 0.372682 0.081 Uiso 1 1 calc R U . . .
H35B H 0.702516 0.825038 0.371536 0.081 Uiso 1 1 calc R U . . .
H35C H 0.678365 0.784090 0.306134 0.081 Uiso 1 1 calc R U . . .
C36 C 0.6366(3) 0.9689(6) 0.3362(4) 0.055(2) Uani 1 1 d . . . . .
H36A H 0.607438 1.008995 0.341754 0.083 Uiso 1 1 calc R U . . .
H36B H 0.643380 0.960880 0.289903 0.083 Uiso 1 1 calc R U . . .
H36C H 0.662610 1.006391 0.357229 0.083 Uiso 1 1 calc R U . . .
C37 C 0.6891(2) 0.2988(5) 0.4955(3) 0.0281(14) Uani 1 1 d . . . . .
C38 C 0.7033(2) 0.3372(5) 0.4339(3) 0.0282(15) Uani 1 1 d . . . . .
C39 C 0.7265(2) 0.2521(5) 0.3988(3) 0.0319(16) Uani 1 1 d . . . . .
C40 C 0.7259(2) 0.1651(5) 0.4424(3) 0.0351(16) Uani 1 1 d . . . . .
C41 C 0.7029(2) 0.1888(5) 0.5017(3) 0.0303(14) Uani 1 1 d . . . . .
C42 C 0.6997(2) 0.1115(5) 0.5483(3) 0.0386(17) Uani 1 1 d . . . . .
H42A H 0.685529 0.125554 0.589102 0.046 Uiso 1 1 calc R U . . .
C43 C 0.7178(3) 0.0113(5) 0.5340(3) 0.0424(18) Uani 1 1 d . . . . .
H43A H 0.714709 -0.042729 0.565491 0.051 Uiso 1 1 calc R U . . .
C44 C 0.7397(2) -0.0116(5) 0.4763(3) 0.0404(17) Uani 1 1 d . . . . .
H44A H 0.751585 -0.080304 0.468780 0.048 Uiso 1 1 calc R U . . .
C45 C 0.7447(2) 0.0680(5) 0.4276(3) 0.0383(17) Uani 1 1 d . . . . .
C46 C 0.7659(3) 0.0564(6) 0.3657(3) 0.0434(18) Uani 1 1 d . . . . .
H46A H 0.779543 -0.008863 0.353463 0.052 Uiso 1 1 calc R U . . .
C47 C 0.7667(3) 0.1394(6) 0.3241(3) 0.048(2) Uani 1 1 d . . . . .
H47A H 0.781286 0.130389 0.283025 0.058 Uiso 1 1 calc R U . . .
C48 C 0.7469(3) 0.2383(6) 0.3389(3) 0.0438(18) Uani 1 1 d . . . . .
H48A H 0.747711 0.294083 0.308298 0.053 Uiso 1 1 calc R U . . .
C49 C 0.6365(2) 0.3171(5) 0.5850(3) 0.0305(15) Uani 1 1 d . . . . .
C50 C 0.5973(2) 0.2540(5) 0.5679(3) 0.0356(16) Uani 1 1 d . . . . .
C51 C 0.5731(3) 0.2049(6) 0.6181(3) 0.0416(17) Uani 1 1 d . . . . .
H51A H 0.546736 0.161943 0.608163 0.050 Uiso 1 1 calc R U . . .
C52 C 0.5865(3) 0.2172(6) 0.6818(4) 0.0465(19) Uani 1 1 d . . . . .
H52A H 0.569839 0.181502 0.715133 0.056 Uiso 1 1 calc R U . . .
C53 C 0.6240(2) 0.2810(5) 0.6974(3) 0.0387(17) Uani 1 1 d . . . . .
H53A H 0.632654 0.289577 0.741594 0.046 Uiso 1 1 calc R U . . .
C54 C 0.6494(2) 0.3330(5) 0.6497(3) 0.0319(15) Uani 1 1 d . . . . .
C55 C 0.5810(2) 0.2406(5) 0.4985(3) 0.0419(17) Uani 1 1 d . . . . .
H55A H 0.604617 0.275121 0.469596 0.050 Uiso 1 1 calc R U . . .
C56 C 0.5334(3) 0.2955(6) 0.4882(4) 0.058(2) Uani 1 1 d . . . . .
H56A H 0.536809 0.370925 0.496475 0.086 Uiso 1 1 calc R U . . .
H56B H 0.510085 0.265905 0.518123 0.086 Uiso 1 1 calc R U . . .
H56C H 0.522917 0.284504 0.443429 0.086 Uiso 1 1 calc R U . . .
C57 C 0.5775(3) 0.1258(6) 0.4792(4) 0.057(2) Uani 1 1 d . . . . .
H57A H 0.608360 0.092358 0.483924 0.085 Uiso 1 1 calc R U . . .
H57B H 0.567194 0.120720 0.433938 0.085 Uiso 1 1 calc R U . . .
H57C H 0.554650 0.090192 0.507219 0.085 Uiso 1 1 calc R U . . .
C58 C 0.6894(2) 0.4079(5) 0.6664(3) 0.0348(17) Uani 1 1 d . . . . .
H58A H 0.710125 0.413751 0.627337 0.042 Uiso 1 1 calc R U . . .
C59 C 0.6678(3) 0.5171(6) 0.6791(4) 0.0471(19) Uani 1 1 d . . . . .
H59A H 0.648282 0.537710 0.642072 0.071 Uiso 1 1 calc R U . . .
H59B H 0.693034 0.568694 0.685134 0.071 Uiso 1 1 calc R U . . .
H59C H 0.648322 0.514346 0.718334 0.071 Uiso 1 1 calc R U . . .
C60 C 0.7197(3) 0.3714(6) 0.7226(3) 0.052(2) Uani 1 1 d . . . . .
H60A H 0.732485 0.301512 0.713030 0.078 Uiso 1 1 calc R U . . .
H60B H 0.700571 0.367966 0.762102 0.078 Uiso 1 1 calc R U . . .
H60C H 0.745662 0.421014 0.729076 0.078 Uiso 1 1 calc R U . . .
C61 C 0.6981(2) 0.4694(5) 0.3519(3) 0.0334(16) Uani 1 1 d . . . . .
C62 C 0.6624(2) 0.4445(6) 0.3074(3) 0.0403(18) Uani 1 1 d . . . . .
C63 C 0.6704(3) 0.4692(6) 0.2421(3) 0.050(2) Uani 1 1 d . . . . .
H63A H 0.647259 0.452266 0.210567 0.060 Uiso 1 1 calc R U . . .
C64 C 0.7116(3) 0.5181(6) 0.2230(3) 0.050(2) Uani 1 1 d . . . . .
H64A H 0.716965 0.531938 0.178333 0.060 Uiso 1 1 calc R U . . .
C65 C 0.7450(3) 0.5469(6) 0.2681(3) 0.0429(18) Uani 1 1 d . . . . .
H65A H 0.772365 0.583665 0.254341 0.052 Uiso 1 1 calc R U . . .
C66 C 0.7392(2) 0.5226(5) 0.3342(3) 0.0379(16) Uani 1 1 d . . . . .
C67 C 0.6165(3) 0.3939(6) 0.3280(3) 0.048(2) Uani 1 1 d . . . . .
H67A H 0.615870 0.392908 0.376499 0.058 Uiso 1 1 calc R U . . .
C68 C 0.5748(3) 0.4587(8) 0.3055(4) 0.071(3) Uani 1 1 d . . . . .
H68A H 0.578466 0.531347 0.320541 0.107 Uiso 1 1 calc R U . . .
H68B H 0.545760 0.429044 0.323327 0.107 Uiso 1 1 calc R U . . .
H68C H 0.573323 0.457739 0.258004 0.107 Uiso 1 1 calc R U . . .
C69 C 0.6126(3) 0.2800(7) 0.3047(4) 0.069(3) Uani 1 1 d . . . . .
H69A H 0.638571 0.238724 0.322881 0.104 Uiso 1 1 calc R U . . .
H69B H 0.614297 0.278145 0.257209 0.104 Uiso 1 1 calc R U . . .
H69C H 0.582564 0.250226 0.318968 0.104 Uiso 1 1 calc R U . . .
C70 C 0.7771(3) 0.5520(6) 0.3824(3) 0.0408(18) Uani 1 1 d . . . . .
H70A H 0.762519 0.553085 0.426488 0.049 Uiso 1 1 calc R U . . .
C71 C 0.7985(3) 0.6595(7) 0.3702(5) 0.069(2) Uani 1 1 d . . . . .
H71A H 0.821534 0.675320 0.404255 0.104 Uiso 1 1 calc R U . . .
H71B H 0.773650 0.712854 0.370604 0.104 Uiso 1 1 calc R U . . .
H71C H 0.814241 0.659842 0.327892 0.104 Uiso 1 1 calc R U . . .
C72 C 0.8163(3) 0.4710(7) 0.3831(5) 0.077(3) Uani 1 1 d . . . . .
H72A H 0.803594 0.402981 0.397076 0.116 Uiso 1 1 calc R U . . .
H72B H 0.840954 0.493356 0.413307 0.116 Uiso 1 1 calc R U . . .
H72C H 0.829563 0.464143 0.339467 0.116 Uiso 1 1 calc R U . . .
C73 C 0.7027(2) 0.6925(5) 0.5279(3) 0.0298(15) Uani 1 1 d . . . . .
C74 C 0.7841(2) 0.6981(6) 0.5522(3) 0.0363(16) Uani 1 1 d . . . . .
H74A H 0.786647 0.635085 0.523374 0.044 Uiso 1 1 calc R U . . .
C75 C 0.8229(2) 0.7756(5) 0.5350(3) 0.0388(17) Uani 1 1 d . . . . .
H75A H 0.819240 0.839918 0.561574 0.047 Uiso 1 1 calc R U . . .
H75B H 0.820031 0.795740 0.488847 0.047 Uiso 1 1 calc R U . . .
C76 C 0.8715(2) 0.7285(6) 0.5469(3) 0.0443(18) Uani 1 1 d . . . . .
H76A H 0.876087 0.666461 0.518664 0.053 Uiso 1 1 calc R U . . .
H76B H 0.896048 0.780935 0.536106 0.053 Uiso 1 1 calc R U . . .
C77 C 0.8762(3) 0.6963(6) 0.6173(4) 0.0481(19) Uani 1 1 d . . . . .
H77A H 0.873523 0.759306 0.645266 0.058 Uiso 1 1 calc R U . . .
H77B H 0.907560 0.664703 0.624522 0.058 Uiso 1 1 calc R U . . .
C78 C 0.8380(2) 0.6171(6) 0.6360(4) 0.049(2) Uani 1 1 d . . . . .
H78A H 0.840935 0.599453 0.682602 0.058 Uiso 1 1 calc R U . . .
H78B H 0.842228 0.551700 0.610666 0.058 Uiso 1 1 calc R U . . .
C79 C 0.7888(2) 0.6635(6) 0.6226(3) 0.0396(17) Uani 1 1 d . . . . .
H79A H 0.764554 0.610046 0.632466 0.047 Uiso 1 1 calc R U . . .
H79B H 0.783480 0.724606 0.651425 0.047 Uiso 1 1 calc R U . . .
C1S C 0.8537(4) 0.1623(8) 0.5292(4) 0.056(3) Uani 0.677(9) 1 d DG . P A 1
C2S C 0.8595(4) 0.1512(7) 0.5957(5) 0.068(4) Uani 0.677(9) 1 d G . P A 1
H2SA H 0.875520 0.091697 0.612631 0.082 Uiso 0.677(9) 1 calc R U P A 1
C3S C 0.8418(5) 0.2271(9) 0.6376(3) 0.092(7) Uani 0.677(9) 1 d G . P A 1
H3SA H 0.845700 0.219527 0.683122 0.111 Uiso 0.677(9) 1 calc R U P A 1
C4S C 0.8183(4) 0.3142(8) 0.6129(5) 0.089(6) Uani 0.677(9) 1 d G . P A 1
H4SA H 0.806167 0.366107 0.641518 0.107 Uiso 0.677(9) 1 calc R U P A 1
C5S C 0.8125(3) 0.3253(7) 0.5463(5) 0.067(4) Uani 0.677(9) 1 d G . P A 1
H5SA H 0.796453 0.384857 0.529423 0.081 Uiso 0.677(9) 1 calc R U P A 1
C6S C 0.8302(4) 0.2494(9) 0.5044(3) 0.054(4) Uani 0.677(9) 1 d G . P A 1
H6SA H 0.826272 0.257028 0.458930 0.065 Uiso 0.677(9) 1 calc R U P A 1
C7S C 0.8719(5) 0.0808(10) 0.4823(7) 0.079(4) Uani 0.677(9) 1 d D . P A 1
H7SA H 0.870938 0.011355 0.502812 0.118 Uiso 0.677(9) 1 calc R U P A 1
H7SB H 0.904447 0.097709 0.470373 0.118 Uiso 0.677(9) 1 calc R U P A 1
H7SC H 0.852250 0.080398 0.443268 0.118 Uiso 0.677(9) 1 calc R U P A 1
C1Q C 0.8573(10) 0.190(2) 0.5142(7) 0.056(3) Uani 0.323(9) 1 d DG . P A 2
C2Q C 0.8822(9) 0.1515(17) 0.5672(11) 0.068(4) Uani 0.323(9) 1 d G . P A 2
H2QA H 0.906694 0.101871 0.560824 0.082 Uiso 0.323(9) 1 calc R U P A 2
C3Q C 0.8711(9) 0.186(2) 0.6294(8) 0.092(7) Uani 0.323(9) 1 d G . P A 2
H3QA H 0.888102 0.159182 0.665569 0.111 Uiso 0.323(9) 1 calc R U P A 2
C4Q C 0.8352(10) 0.258(3) 0.6387(9) 0.089(6) Uani 0.323(9) 1 d G . P A 2
H4QA H 0.827659 0.281499 0.681191 0.107 Uiso 0.323(9) 1 calc R U P A 2
C5Q C 0.8103(8) 0.297(2) 0.5857(13) 0.067(4) Uani 0.323(9) 1 d G . P A 2
H5QA H 0.785809 0.346508 0.592067 0.081 Uiso 0.323(9) 1 calc R U P A 2
C6Q C 0.8214(10) 0.263(2) 0.5235(10) 0.054(4) Uani 0.323(9) 1 d G . P A 2
H6QA H 0.804400 0.289199 0.487322 0.065 Uiso 0.323(9) 1 calc R U P A 2
C7Q C 0.8722(11) 0.163(3) 0.4459(9) 0.079(4) Uani 0.323(9) 1 d D . P A 2
H7QA H 0.906250 0.172593 0.441539 0.118 Uiso 0.323(9) 1 calc R U P A 2
H7QB H 0.855858 0.209011 0.415164 0.118 Uiso 0.323(9) 1 calc R U P A 2
H7QC H 0.864094 0.089559 0.436681 0.118 Uiso 0.323(9) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.692(4) . ?
Al1 O2 1.747(4) . ?
Al1 N2 1.892(5) . ?
Al1 N1 1.915(5) . ?
Al1 Al2 2.921(3) . ?
Al2 O1 1.709(4) . ?
Al2 O3 1.748(4) . ?
Al2 N3 1.893(5) . ?
Al2 N4 1.915(5) . ?
O2 C73 1.343(7) . ?
O3 C73 1.354(7) . ?
N1 C1 1.346(8) . ?
N1 C13 1.437(8) . ?
N2 C2 1.341(8) . ?
N2 C25 1.447(7) . ?
N3 C37 1.350(7) . ?
N3 C49 1.451(8) . ?
N4 C38 1.349(8) . ?
N4 C61 1.443(7) . ?
N5 C73 1.271(8) . ?
N5 C74 1.480(8) . ?
C1 C2 1.430(8) . ?
C1 C5 1.469(9) . ?
C2 C3 1.478(8) . ?
C3 C12 1.366(9) . ?
C3 C4 1.416(9) . ?
C4 C9 1.398(9) . ?
C4 C5 1.428(9) . ?
C5 C6 1.373(9) . ?
C6 C7 1.420(9) . ?
C6 H6A 0.9500 . ?
C7 C8 1.366(9) . ?
C7 H7A 0.9500 . ?
C8 C9 1.419(9) . ?
C8 H8A 0.9500 . ?
C9 C10 1.417(9) . ?
C10 C11 1.367(10) . ?
C10 H10A 0.9500 . ?
C11 C12 1.424(9) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.405(9) . ?
C13 C18 1.410(9) . ?
C14 C15 1.385(9) . ?
C14 C19 1.515(9) . ?
C15 C16 1.395(10) . ?
C15 H15A 0.9500 . ?
C16 C17 1.368(10) . ?
C16 H16A 0.9500 . ?
C17 C18 1.393(9) . ?
C17 H17A 0.9500 . ?
C18 C22 1.524(9) . ?
C19 C20 1.530(9) . ?
C19 C21 1.525(9) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.516(10) . ?
C22 C23 1.529(10) . ?
C22 H22A 1.0000 . ?
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 C30 1.408(9) . ?
C25 C26 1.420(9) . ?
C26 C27 1.389(9) . ?
C26 C31 1.525(9) . ?
C27 C28 1.374(9) . ?
C27 H27A 0.9500 . ?
C28 C29 1.398(9) . ?
C28 H28A 0.9500 . ?
C29 C30 1.385(9) . ?
C29 H29A 0.9500 . ?
C30 C34 1.520(9) . ?
C31 C32 1.523(9) . ?
C31 C33 1.543(9) . ?
C31 H31A 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.539(10) . ?
C34 C36 1.537(10) . ?
C34 H34A 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.419(8) . ?
C37 C41 1.459(8) . ?
C38 C39 1.461(9) . ?
C39 C48 1.375(9) . ?
C39 C40 1.426(9) . ?
C40 C45 1.380(9) . ?
C40 C41 1.419(8) . ?
C41 C42 1.378(8) . ?
C42 C43 1.405(9) . ?
C42 H42A 0.9500 . ?
C43 C44 1.373(9) . ?
C43 H43A 0.9500 . ?
C44 C45 1.434(9) . ?
C44 H44A 0.9500 . ?
C45 C46 1.418(9) . ?
C46 C47 1.362(9) . ?
C46 H46A 0.9500 . ?
C47 C48 1.412(9) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 C54 1.399(9) . ?
C49 C50 1.419(9) . ?
C50 C51 1.389(9) . ?
C50 C55 1.513(9) . ?
C51 C52 1.377(10) . ?
C51 H51A 0.9500 . ?
C52 C53 1.378(10) . ?
C52 H52A 0.9500 . ?
C53 C54 1.387(9) . ?
C53 H53A 0.9500 . ?
C54 C58 1.522(9) . ?
C55 C57 1.518(10) . ?
C55 C56 1.536(10) . ?
C55 H55A 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.517(9) . ?
C58 C59 1.542(9) . ?
C58 H58A 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.405(9) . ?
C61 C66 1.399(9) . ?
C62 C63 1.401(9) . ?
C62 C67 1.515(10) . ?
C63 C64 1.383(10) . ?
C63 H63A 0.9500 . ?
C64 C65 1.378(10) . ?
C64 H64A 0.9500 . ?
C65 C66 1.408(9) . ?
C65 H65A 0.9500 . ?
C66 C70 1.513(9) . ?
C67 C68 1.515(11) . ?
C67 C69 1.531(11) . ?
C67 H67A 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C72 1.517(11) . ?
C70 C71 1.518(10) . ?
C70 H70A 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C74 C75 1.522(9) . ?
C74 C79 1.524(9) . ?
C74 H74A 1.0000 . ?
C75 C76 1.525(9) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.513(10) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.529(10) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.543(9) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S C7S 1.509(7) . ?
C2S C3S 1.3900 . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C1Q C2Q 1.3900 . ?
C1Q C6Q 1.3900 . ?
C1Q C7Q 1.511(7) . ?
C2Q C3Q 1.3900 . ?
C2Q H2QA 0.9500 . ?
C3Q C4Q 1.3900 . ?
C3Q H3QA 0.9500 . ?
C4Q C5Q 1.3900 . ?
C4Q H4QA 0.9500 . ?
C5Q C6Q 1.3900 . ?
C5Q H5QA 0.9500 . ?
C6Q H6QA 0.9500 . ?
C7Q H7QA 0.9800 . ?
C7Q H7QB 0.9800 . ?
C7Q H7QC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 O2 109.3(2) . . ?
O1 Al1 N2 116.1(2) . . ?
O2 Al1 N2 114.6(2) . . ?
O1 Al1 N1 122.7(2) . . ?
O2 Al1 N1 104.9(2) . . ?
N2 Al1 N1 87.9(2) . . ?
O1 Al1 Al2 31.00(14) . . ?
O2 Al1 Al2 78.51(15) . . ?
N2 Al1 Al2 136.36(18) . . ?
N1 Al1 Al2 130.76(18) . . ?
O1 Al2 O3 109.7(2) . . ?
O1 Al2 N3 115.0(2) . . ?
O3 Al2 N3 113.4(2) . . ?
O1 Al2 N4 123.7(2) . . ?
O3 Al2 N4 104.8(2) . . ?
N3 Al2 N4 88.8(2) . . ?
O1 Al2 Al1 30.66(14) . . ?
O3 Al2 Al1 79.29(15) . . ?
N3 Al2 Al1 134.21(17) . . ?
N4 Al2 Al1 132.19(17) . . ?
Al1 O1 Al2 118.3(2) . . ?
C73 O2 Al1 132.0(4) . . ?
C73 O3 Al2 130.6(4) . . ?
C1 N1 C13 119.7(5) . . ?
C1 N1 Al1 108.3(4) . . ?
C13 N1 Al1 131.9(4) . . ?
C2 N2 C25 119.2(5) . . ?
C2 N2 Al1 109.1(4) . . ?
C25 N2 Al1 131.4(4) . . ?
C37 N3 C49 116.6(5) . . ?
C37 N3 Al2 108.3(4) . . ?
C49 N3 Al2 133.1(4) . . ?
C38 N4 C61 117.8(5) . . ?
C38 N4 Al2 107.3(4) . . ?
C61 N4 Al2 134.4(4) . . ?
C73 N5 C74 118.5(5) . . ?
N1 C1 C2 116.6(6) . . ?
N1 C1 C5 134.2(6) . . ?
C2 C1 C5 109.2(5) . . ?
N2 C2 C1 117.1(6) . . ?
N2 C2 C3 134.7(6) . . ?
C1 C2 C3 108.2(5) . . ?
C12 C3 C4 119.1(6) . . ?
C12 C3 C2 135.9(6) . . ?
C4 C3 C2 104.9(5) . . ?
C9 C4 C3 123.8(6) . . ?
C9 C4 C5 123.0(6) . . ?
C3 C4 C5 113.3(5) . . ?
C6 C5 C4 118.8(6) . . ?
C6 C5 C1 136.8(6) . . ?
C4 C5 C1 104.4(5) . . ?
C5 C6 C7 118.5(6) . . ?
C5 C6 H6A 120.7 . . ?
C7 C6 H6A 120.7 . . ?
C8 C7 C6 122.5(6) . . ?
C8 C7 H7A 118.8 . . ?
C6 C7 H7A 118.8 . . ?
C7 C8 C9 120.7(6) . . ?
C7 C8 H8A 119.7 . . ?
C9 C8 H8A 119.7 . . ?
C4 C9 C10 115.8(6) . . ?
C4 C9 C8 116.5(6) . . ?
C10 C9 C8 127.7(6) . . ?
C11 C10 C9 120.6(6) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C10 C11 C12 122.7(6) . . ?
C10 C11 H11A 118.6 . . ?
C12 C11 H11A 118.6 . . ?
C3 C12 C11 118.0(6) . . ?
C3 C12 H12A 121.0 . . ?
C11 C12 H12A 121.0 . . ?
C14 C13 C18 121.5(6) . . ?
C14 C13 N1 117.9(6) . . ?
C18 C13 N1 120.6(6) . . ?
C15 C14 C13 117.8(6) . . ?
C15 C14 C19 121.6(6) . . ?
C13 C14 C19 120.6(5) . . ?
C14 C15 C16 121.4(7) . . ?
C14 C15 H15A 119.3 . . ?
C16 C15 H15A 119.3 . . ?
C17 C16 C15 119.8(6) . . ?
C17 C16 H16A 120.1 . . ?
C15 C16 H16A 120.1 . . ?
C16 C17 C18 121.6(7) . . ?
C16 C17 H17A 119.2 . . ?
C18 C17 H17A 119.2 . . ?
C17 C18 C13 117.8(6) . . ?
C17 C18 C22 120.2(6) . . ?
C13 C18 C22 122.0(5) . . ?
C14 C19 C20 113.5(6) . . ?
C14 C19 C21 111.9(6) . . ?
C20 C19 C21 109.5(6) . . ?
C14 C19 H19A 107.2 . . ?
C20 C19 H19A 107.2 . . ?
C21 C19 H19A 107.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C18 113.8(6) . . ?
C24 C22 C23 109.6(6) . . ?
C18 C22 C23 110.6(6) . . ?
C24 C22 H22A 107.5 . . ?
C18 C22 H22A 107.5 . . ?
C23 C22 H22A 107.5 . . ?
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 121.5(6) . . ?
C30 C25 N2 119.2(6) . . ?
C26 C25 N2 119.3(5) . . ?
C27 C26 C25 117.7(6) . . ?
C27 C26 C31 120.4(6) . . ?
C25 C26 C31 121.8(6) . . ?
C28 C27 C26 121.6(6) . . ?
C28 C27 H27A 119.2 . . ?
C26 C27 H27A 119.2 . . ?
C27 C28 C29 119.9(6) . . ?
C27 C28 H28A 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C30 C29 C28 121.2(7) . . ?
C30 C29 H29A 119.4 . . ?
C28 C29 H29A 119.4 . . ?
C29 C30 C25 118.0(6) . . ?
C29 C30 C34 120.1(6) . . ?
C25 C30 C34 121.9(6) . . ?
C26 C31 C32 110.8(6) . . ?
C26 C31 C33 113.2(6) . . ?
C32 C31 C33 109.9(6) . . ?
C26 C31 H31A 107.6 . . ?
C32 C31 H31A 107.6 . . ?
C33 C31 H31A 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C35 110.4(6) . . ?
C30 C34 C36 111.5(6) . . ?
C35 C34 C36 110.3(6) . . ?
C30 C34 H34A 108.2 . . ?
C35 C34 H34A 108.2 . . ?
C36 C34 H34A 108.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 C38 117.0(5) . . ?
N3 C37 C41 133.4(5) . . ?
C38 C37 C41 109.4(5) . . ?
N4 C38 C37 118.0(5) . . ?
N4 C38 C39 133.5(5) . . ?
C37 C38 C39 108.5(5) . . ?
C48 C39 C40 118.1(6) . . ?
C48 C39 C38 136.9(6) . . ?
C40 C39 C38 104.9(5) . . ?
C45 C40 C41 124.0(6) . . ?
C45 C40 C39 123.4(6) . . ?
C41 C40 C39 112.5(6) . . ?
C42 C41 C40 118.7(6) . . ?
C42 C41 C37 136.7(6) . . ?
C40 C41 C37 104.7(5) . . ?
C41 C42 C43 118.5(6) . . ?
C41 C42 H42A 120.8 . . ?
C43 C42 H42A 120.8 . . ?
C44 C43 C42 122.7(6) . . ?
C44 C43 H43A 118.7 . . ?
C42 C43 H43A 118.7 . . ?
C43 C44 C45 120.1(6) . . ?
C43 C44 H44A 119.9 . . ?
C45 C44 H44A 119.9 . . ?
C40 C45 C46 117.2(6) . . ?
C40 C45 C44 116.0(6) . . ?
C46 C45 C44 126.8(6) . . ?
C47 C46 C45 119.5(6) . . ?
C47 C46 H46A 120.2 . . ?
C45 C46 H46A 120.2 . . ?
C46 C47 C48 123.3(7) . . ?
C46 C47 H47A 118.4 . . ?
C48 C47 H47A 118.4 . . ?
C39 C48 C47 118.4(6) . . ?
C39 C48 H48A 120.8 . . ?
C47 C48 H48A 120.8 . . ?
C54 C49 C50 121.7(6) . . ?
C54 C49 N3 119.8(6) . . ?
C50 C49 N3 118.5(5) . . ?
C51 C50 C49 117.2(6) . . ?
C51 C50 C55 120.2(6) . . ?
C49 C50 C55 122.6(6) . . ?
C52 C51 C50 121.5(7) . . ?
C52 C51 H51A 119.2 . . ?
C50 C51 H51A 119.2 . . ?
C51 C52 C53 120.2(7) . . ?
C51 C52 H52A 119.9 . . ?
C53 C52 H52A 119.9 . . ?
C52 C53 C54 121.2(6) . . ?
C52 C53 H53A 119.4 . . ?
C54 C53 H53A 119.4 . . ?
C53 C54 C49 118.1(6) . . ?
C53 C54 C58 121.8(6) . . ?
C49 C54 C58 120.1(6) . . ?
C57 C55 C50 112.1(6) . . ?
C57 C55 C56 110.1(6) . . ?
C50 C55 C56 110.4(6) . . ?
C57 C55 H55A 108.0 . . ?
C50 C55 H55A 108.0 . . ?
C56 C55 H55A 108.0 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C60 C58 C54 113.9(6) . . ?
C60 C58 C59 111.8(6) . . ?
C54 C58 C59 107.8(6) . . ?
C60 C58 H58A 107.7 . . ?
C54 C58 H58A 107.7 . . ?
C59 C58 H58A 107.7 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 122.9(6) . . ?
C62 C61 N4 117.7(6) . . ?
C66 C61 N4 119.4(6) . . ?
C63 C62 C61 117.3(6) . . ?
C63 C62 C67 120.4(6) . . ?
C61 C62 C67 122.3(6) . . ?
C64 C63 C62 120.9(7) . . ?
C64 C63 H63A 119.6 . . ?
C62 C63 H63A 119.6 . . ?
C65 C64 C63 120.7(7) . . ?
C65 C64 H64A 119.6 . . ?
C63 C64 H64A 119.6 . . ?
C64 C65 C66 120.9(7) . . ?
C64 C65 H65A 119.5 . . ?
C66 C65 H65A 119.5 . . ?
C61 C66 C65 117.2(6) . . ?
C61 C66 C70 123.0(6) . . ?
C65 C66 C70 119.9(6) . . ?
C68 C67 C62 110.8(7) . . ?
C68 C67 C69 111.3(7) . . ?
C62 C67 C69 112.0(6) . . ?
C68 C67 H67A 107.5 . . ?
C62 C67 H67A 107.5 . . ?
C69 C67 H67A 107.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C70 C72 111.1(6) . . ?
C66 C70 C71 113.6(6) . . ?
C72 C70 C71 108.7(7) . . ?
C66 C70 H70A 107.7 . . ?
C72 C70 H70A 107.7 . . ?
C71 C70 H70A 107.7 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N5 C73 O2 119.5(5) . . ?
N5 C73 O3 124.6(6) . . ?
O2 C73 O3 115.8(5) . . ?
N5 C74 C75 108.5(5) . . ?
N5 C74 C79 110.7(5) . . ?
C75 C74 C79 110.1(5) . . ?
N5 C74 H74A 109.2 . . ?
C75 C74 H74A 109.2 . . ?
C79 C74 H74A 109.2 . . ?
C74 C75 C76 111.4(5) . . ?
C74 C75 H75A 109.3 . . ?
C76 C75 H75A 109.3 . . ?
C74 C75 H75B 109.3 . . ?
C76 C75 H75B 109.3 . . ?
H75A C75 H75B 108.0 . . ?
C77 C76 C75 109.8(6) . . ?
C77 C76 H76A 109.7 . . ?
C75 C76 H76A 109.7 . . ?
C77 C76 H76B 109.7 . . ?
C75 C76 H76B 109.7 . . ?
H76A C76 H76B 108.2 . . ?
C76 C77 C78 111.0(6) . . ?
C76 C77 H77A 109.4 . . ?
C78 C77 H77A 109.4 . . ?
C76 C77 H77B 109.4 . . ?
C78 C77 H77B 109.4 . . ?
H77A C77 H77B 108.0 . . ?
C77 C78 C79 110.2(6) . . ?
C77 C78 H78A 109.6 . . ?
C79 C78 H78A 109.6 . . ?
C77 C78 H78B 109.6 . . ?
C79 C78 H78B 109.6 . . ?
H78A C78 H78B 108.1 . . ?
C74 C79 C78 111.2(6) . . ?
C74 C79 H79A 109.4 . . ?
C78 C79 H79A 109.4 . . ?
C74 C79 H79B 109.4 . . ?
C78 C79 H79B 109.4 . . ?
H79A C79 H79B 108.0 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S C7S 121.5(9) . . ?
C6S C1S C7S 118.5(9) . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S H2SA 120.0 . . ?
C1S C2S H2SA 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3SA 120.0 . . ?
C4S C3S H3SA 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4SA 120.0 . . ?
C5S C4S H4SA 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C4S C5S H5SA 120.0 . . ?
C6S C5S H5SA 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6SA 120.0 . . ?
C1S C6S H6SA 120.0 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C2Q C1Q C6Q 120.0 . . ?
C2Q C1Q C7Q 121(2) . . ?
C6Q C1Q C7Q 119(2) . . ?
C1Q C2Q C3Q 120.0 . . ?
C1Q C2Q H2QA 120.0 . . ?
C3Q C2Q H2QA 120.0 . . ?
C4Q C3Q C2Q 120.0 . . ?
C4Q C3Q H3QA 120.0 . . ?
C2Q C3Q H3QA 120.0 . . ?
C3Q C4Q C5Q 120.0 . . ?
C3Q C4Q H4QA 120.0 . . ?
C5Q C4Q H4QA 120.0 . . ?
C6Q C5Q C4Q 120.0 . . ?
C6Q C5Q H5QA 120.0 . . ?
C4Q C5Q H5QA 120.0 . . ?
C5Q C6Q C1Q 120.0 . . ?
C5Q C6Q H6QA 120.0 . . ?
C1Q C6Q H6QA 120.0 . . ?
C1Q C7Q H7QA 109.5 . . ?
C1Q C7Q H7QB 109.5 . . ?
H7QA C7Q H7QB 109.5 . . ?
C1Q C7Q H7QC 109.5 . . ?
H7QA C7Q H7QC 109.5 . . ?
H7QB C7Q H7QC 109.5 . . ?

_refine_diff_density_max         0.291
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.053

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_albianbcat
_database_code_depnum_ccdc_archive 'CCDC 2310817'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;IOMC RAS
Russia
;
_audit_update_record             
;
2023-11-28 deposited with the CCDC.	2024-02-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H88 Al2 B2 N4 O7'
_chemical_formula_sum            'C84 H88 Al2 B2 N4 O7'
_chemical_formula_weight         1341.16

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'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.8530(12)
_cell_length_b                   22.1044(18)
_cell_length_c                   13.1216(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.077(7)
_cell_angle_gamma                90
_cell_volume                     3725.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2504
_cell_measurement_theta_min      2.342
_cell_measurement_theta_max      24.224

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.097
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   
;
CAP 42.76a. Analytical numeric absorption correction using a multifaceted
crystal model based on expressions derived by R.C. Clark & J.S. Reid.
Empirical absorption correction using spherical harmonics, implemented
in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku OD Xcalibur E (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            84321
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.179
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7335
_reflns_number_gt                4872
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.76a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.76a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.76a (Rigaku OD, 2022)'
_computing_structure_solution    SHELXT-2018/2
_computing_structure_refinement  SHELXL-2018/3
_computing_molecular_graphics    'Mercury 2022.3.0'
_computing_publication_material  'Mercury 2022.3.0'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0536P)²+4.1638P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7335
_refine_ls_number_parameters     460
_refine_ls_number_restraints     253
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0605
_refine_ls_wR_factor_ref         0.1512
_refine_ls_wR_factor_gt          0.1284
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.46468(6) 0.44405(3) 0.57800(5) 0.01796(18) Uani 1 1 d . . . . .
O1 O 0.500000 0.500000 0.500000 0.0219(5) Uani 1 2 d S . P . .
O2 O 0.55560(13) 0.42723(8) 0.67454(13) 0.0255(4) Uani 1 1 d D . . . .
N1 N 0.33008(15) 0.44866(9) 0.63660(15) 0.0185(4) Uani 1 1 d . . . . .
N2 N 0.41956(16) 0.36930(9) 0.51703(15) 0.0205(5) Uani 1 1 d . . . . .
C1 C 0.27352(19) 0.40048(11) 0.60704(18) 0.0211(5) Uani 1 1 d . . . . .
C2 C 0.3218(2) 0.35762(11) 0.54267(18) 0.0224(6) Uani 1 1 d . . . . .
C3 C 0.2477(2) 0.30895(12) 0.51941(19) 0.0282(6) Uani 1 1 d . . . . .
C4 C 0.1565(2) 0.32497(12) 0.5703(2) 0.0293(6) Uani 1 1 d . . . . .
C5 C 0.1677(2) 0.37980(12) 0.6255(2) 0.0262(6) Uani 1 1 d . . . . .
C6 C 0.0852(2) 0.40055(13) 0.6785(2) 0.0331(7) Uani 1 1 d . . . . .
H6A H 0.090425 0.436929 0.716939 0.040 Uiso 1 1 calc R U . . .
C7 C -0.0083(2) 0.36637(14) 0.6747(3) 0.0430(8) Uani 1 1 d . . . . .
H7A H -0.065827 0.380683 0.711220 0.052 Uiso 1 1 calc R U . . .
C8 C -0.0189(2) 0.31390(15) 0.6210(3) 0.0442(8) Uani 1 1 d . . . . .
H8A H -0.083157 0.292626 0.620434 0.053 Uiso 1 1 calc R U . . .
C9 C 0.0650(2) 0.29085(13) 0.5659(2) 0.0365(7) Uani 1 1 d . . . . .
C10 C 0.0679(3) 0.23692(15) 0.5081(2) 0.0468(9) Uani 1 1 d . . . . .
H10A H 0.007914 0.211882 0.502525 0.056 Uiso 1 1 calc R U . . .
C11 C 0.1560(3) 0.22045(14) 0.4601(2) 0.0472(9) Uani 1 1 d . . . . .
H11A H 0.155905 0.183586 0.422926 0.057 Uiso 1 1 calc R U . . .
C12 C 0.2478(3) 0.25611(13) 0.4636(2) 0.0391(8) Uani 1 1 d . . . . .
H12A H 0.307631 0.243944 0.428451 0.047 Uiso 1 1 calc R U . . .
C13 C 0.29147(19) 0.49140(11) 0.70900(19) 0.0218(5) Uani 1 1 d . . . . .
C14 C 0.3039(2) 0.47962(12) 0.81365(19) 0.0254(6) Uani 1 1 d . . . . .
C15 C 0.2736(2) 0.52424(14) 0.8816(2) 0.0356(7) Uani 1 1 d . . . . .
H15A H 0.281338 0.517272 0.952896 0.043 Uiso 1 1 calc R U . . .
C16 C 0.2328(3) 0.57819(14) 0.8467(3) 0.0437(8) Uani 1 1 d . . . . .
H16A H 0.213863 0.608438 0.893998 0.052 Uiso 1 1 calc R U . . .
C17 C 0.2191(3) 0.58871(15) 0.7435(3) 0.0464(8) Uani 1 1 d . . . . .
H17A H 0.189594 0.625932 0.720714 0.056 Uiso 1 1 calc R U . . .
C18 C 0.2478(2) 0.54586(13) 0.6721(2) 0.0332(7) Uani 1 1 d . . . . .
C19 C 0.3499(2) 0.42100(12) 0.8549(2) 0.0328(7) Uani 1 1 d . . . . .
H19A H 0.367935 0.395189 0.795483 0.039 Uiso 1 1 calc R U . . .
C20 C 0.4487(2) 0.43168(13) 0.9189(2) 0.0365(7) Uani 1 1 d . . . . .
H20A H 0.499132 0.453466 0.878420 0.055 Uiso 1 1 calc R U . . .
H20B H 0.478224 0.392716 0.940787 0.055 Uiso 1 1 calc R U . . .
H20C H 0.432515 0.455768 0.979046 0.055 Uiso 1 1 calc R U . . .
C21 C 0.2703(3) 0.38649(17) 0.9169(3) 0.0590(11) Uani 1 1 d . . . . .
H21A H 0.206242 0.380677 0.875301 0.089 Uiso 1 1 calc R U . . .
H21B H 0.254865 0.409724 0.978097 0.089 Uiso 1 1 calc R U . . .
H21C H 0.299082 0.346988 0.936862 0.089 Uiso 1 1 calc R U . . .
C22 C 0.2303(3) 0.55696(14) 0.5585(2) 0.0446(8) Uani 1 1 d . . . . .
H22A H 0.280914 0.530884 0.522497 0.053 Uiso 1 1 calc R U . . .
C23 C 0.2487(2) 0.62050(16) 0.5257(3) 0.0472(8) Uani 1 1 d . . . . .
H23A H 0.242840 0.622967 0.451125 0.071 Uiso 1 1 calc R U . . .
H23B H 0.318547 0.633256 0.549114 0.071 Uiso 1 1 calc R U . . .
H23C H 0.196714 0.647077 0.555253 0.071 Uiso 1 1 calc R U . . .
C24 C 0.1232(4) 0.53729(19) 0.5236(3) 0.0818(14) Uani 1 1 d . U . . .
H24A H 0.113689 0.544541 0.450192 0.123 Uiso 1 1 calc R U . . .
H24B H 0.071309 0.560411 0.560217 0.123 Uiso 1 1 calc R U . . .
H24C H 0.114681 0.494065 0.537655 0.123 Uiso 1 1 calc R U . . .
C25 C 0.4762(2) 0.32576(11) 0.45944(19) 0.0238(6) Uani 1 1 d . . . . .
C26 C 0.5269(2) 0.27803(12) 0.5107(2) 0.0305(6) Uani 1 1 d . . . . .
C27 C 0.5833(3) 0.23762(13) 0.4527(2) 0.0420(8) Uani 1 1 d . . . . .
H27A H 0.616738 0.204087 0.485139 0.050 Uiso 1 1 calc R U . . .
C28 C 0.5913(3) 0.24547(14) 0.3490(2) 0.0481(9) Uani 1 1 d . . . . .
H28A H 0.631800 0.218058 0.311286 0.058 Uiso 1 1 calc R U . . .
C29 C 0.5412(3) 0.29258(13) 0.3000(2) 0.0406(8) Uani 1 1 d . . . . .
H29A H 0.547643 0.297381 0.228588 0.049 Uiso 1 1 calc R U . . .
C30 C 0.4812(2) 0.33341(12) 0.3532(2) 0.0282(6) Uani 1 1 d . . . . .
C31 C 0.5236(3) 0.26923(13) 0.6256(2) 0.0377(7) Uani 1 1 d . . . . .
H31A H 0.489297 0.305595 0.654795 0.045 Uiso 1 1 calc R U . . .
C32 C 0.6313(3) 0.26474(18) 0.6737(3) 0.0576(10) Uani 1 1 d . . . . .
H32A H 0.670530 0.301461 0.658535 0.086 Uiso 1 1 calc R U . . .
H32B H 0.666889 0.229456 0.646201 0.086 Uiso 1 1 calc R U . . .
H32C H 0.626521 0.260395 0.747709 0.086 Uiso 1 1 calc R U . . .
C33 C 0.4592(4) 0.21371(18) 0.6530(3) 0.0739(13) Uani 1 1 d . . . . .
H33A H 0.456158 0.210472 0.727277 0.111 Uiso 1 1 calc R U . . .
H33B H 0.491673 0.177251 0.625901 0.111 Uiso 1 1 calc R U . . .
H33C H 0.388528 0.217858 0.623204 0.111 Uiso 1 1 calc R U . . .
C34 C 0.4195(2) 0.38210(12) 0.2968(2) 0.0306(6) Uani 1 1 d . . . . .
H34A H 0.397173 0.412683 0.347807 0.037 Uiso 1 1 calc R U . . .
C35 C 0.4818(3) 0.41438(14) 0.2176(2) 0.0420(8) Uani 1 1 d . . . . .
H35A H 0.546316 0.430117 0.249638 0.063 Uiso 1 1 calc R U . . .
H35B H 0.440727 0.447975 0.188562 0.063 Uiso 1 1 calc R U . . .
H35C H 0.498636 0.385953 0.163321 0.063 Uiso 1 1 calc R U . . .
C36 C 0.3220(3) 0.35489(16) 0.2453(3) 0.0557(10) Uani 1 1 d . . . . .
H36A H 0.278271 0.337066 0.297152 0.084 Uiso 1 1 calc R U . . .
H36B H 0.342074 0.323467 0.197197 0.084 Uiso 1 1 calc R U . . .
H36C H 0.282897 0.386672 0.208598 0.084 Uiso 1 1 calc R U . . .
B1 B 0.6463(4) 0.4371(3) 0.7202(6) 0.0234(13) Uani 0.695(2) 1 d D U P A 1
O3 O 0.6903(2) 0.40067(16) 0.7962(2) 0.0348(7) Uani 0.695(2) 1 d . U P A 1
O4 O 0.7111(3) 0.48521(15) 0.6975(3) 0.0321(7) Uani 0.695(2) 1 d . U P A 1
C37 C 0.78095(18) 0.42730(13) 0.8221(2) 0.0377(10) Uani 0.695(2) 1 d G U P A 1
C38 C 0.7947(2) 0.47896(13) 0.7638(2) 0.0347(9) Uani 0.695(2) 1 d G U P A 1
C39 C 0.8852(2) 0.51295(12) 0.7766(3) 0.0533(11) Uani 0.695(2) 1 d G U P A 1
H39A H 0.894657 0.548261 0.736727 0.064 Uiso 0.695(2) 1 calc R U P A 1
C40 C 0.96196(19) 0.49529(16) 0.8479(3) 0.0637(14) Uani 0.695(2) 1 d G U P A 1
H40A H 1.023813 0.518527 0.856676 0.076 Uiso 0.695(2) 1 calc R U P A 1
C41 C 0.9482(2) 0.44363(18) 0.9063(2) 0.0663(13) Uani 0.695(2) 1 d G U P A 1
H41A H 1.000614 0.431560 0.954965 0.080 Uiso 0.695(2) 1 calc R U P A 1
C42 C 0.8577(2) 0.40963(14) 0.8934(2) 0.0571(12) Uani 0.695(2) 1 d G U P A 1
H42A H 0.848258 0.374327 0.933306 0.069 Uiso 0.695(2) 1 calc R U P A 1
B1* B 0.6442(10) 0.4525(8) 0.7031(16) 0.0234(13) Uani 0.305(2) 1 d D U P A 2
O3* O 0.7009(5) 0.4395(4) 0.7988(5) 0.0348(7) Uani 0.305(2) 1 d . U P A 2
O4* O 0.7056(7) 0.4966(4) 0.6515(6) 0.0321(7) Uani 0.305(2) 1 d . U P A 2
C37* C 0.7900(5) 0.4721(3) 0.8000(5) 0.0377(10) Uani 0.305(2) 1 d G U P A 2
C38* C 0.7918(4) 0.5065(3) 0.7114(5) 0.0347(9) Uani 0.305(2) 1 d G U P A 2
C39* C 0.8750(5) 0.5451(3) 0.6953(5) 0.0533(11) Uani 0.305(2) 1 d G U P A 2
H39B H 0.876306 0.568656 0.634797 0.064 Uiso 0.305(2) 1 calc R U P A 2
C40* C 0.9564(5) 0.5493(4) 0.7677(6) 0.0637(14) Uani 0.305(2) 1 d G U P A 2
H40B H 1.013209 0.575635 0.756723 0.076 Uiso 0.305(2) 1 calc R U P A 2
C41* C 0.9545(5) 0.5148(4) 0.8563(5) 0.0663(13) Uani 0.305(2) 1 d G U P A 2
H41B H 1.010071 0.517642 0.905771 0.080 Uiso 0.305(2) 1 calc R U P A 2
C42* C 0.8713(6) 0.4762(4) 0.8724(5) 0.0571(12) Uani 0.305(2) 1 d G U P A 2
H42B H 0.870029 0.452669 0.932894 0.069 Uiso 0.305(2) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.6783(7) . ?
Al1 O2 1.7324(18) . ?
Al1 N2 1.916(2) . ?
Al1 N1 1.921(2) . ?
O2 B1 1.309(4) . ?
O2 B1* 1.311(5) . ?
N1 C1 1.339(3) . ?
N1 C13 1.441(3) . ?
N2 C2 1.338(3) . ?
N2 C25 1.437(3) . ?
C1 C2 1.426(4) . ?
C1 C5 1.463(3) . ?
C2 C3 1.462(3) . ?
C3 C12 1.379(4) . ?
C3 C4 1.415(4) . ?
C4 C9 1.396(4) . ?
C4 C5 1.417(4) . ?
C5 C6 1.368(4) . ?
C6 C7 1.419(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.362(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.414(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.415(5) . ?
C10 C11 1.365(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.418(4) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.401(3) . ?
C13 C18 1.407(4) . ?
C14 C15 1.394(4) . ?
C14 C19 1.516(4) . ?
C15 C16 1.375(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.379(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.391(4) . ?
C17 H17A 0.9500 . ?
C18 C22 1.519(4) . ?
C19 C20 1.516(4) . ?
C19 C21 1.533(4) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.490(4) . ?
C22 C24 1.499(5) . ?
C22 H22A 1.0000 . ?
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 1.400(4) . ?
C25 C30 1.409(3) . ?
C26 C27 1.394(4) . ?
C26 C31 1.522(4) . ?
C27 C28 1.379(4) . ?
C27 H27A 0.9500 . ?
C28 C29 1.372(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.391(4) . ?
C29 H29A 0.9500 . ?
C30 C34 1.514(4) . ?
C31 C32 1.502(5) . ?
C31 C33 1.530(5) . ?
C31 H31A 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.514(4) . ?
C34 C36 1.526(4) . ?
C34 H34A 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
B1 O3 1.386(5) . ?
B1 O4 1.390(5) . ?
O3 C37 1.338(4) . ?
O4 C38 1.365(4) . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C39 H39A 0.9500 . ?
C40 C41 1.3900 . ?
C40 H40A 0.9500 . ?
C41 C42 1.3900 . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
B1* O4* 1.439(16) . ?
B1* O3* 1.458(15) . ?
O3* C37* 1.352(9) . ?
O4* C38* 1.353(9) . ?
C37* C38* 1.3900 . ?
C37* C42* 1.3900 . ?
C38* C39* 1.3900 . ?
C39* C40* 1.3900 . ?
C39* H39B 0.9500 . ?
C40* C41* 1.3900 . ?
C40* H40B 0.9500 . ?
C41* C42* 1.3900 . ?
C41* H41B 0.9500 . ?
C42* H42B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Al1 O2 114.45(7) . . ?
O1 Al1 N2 117.72(7) . . ?
O2 Al1 N2 107.82(9) . . ?
O1 Al1 N1 118.19(7) . . ?
O2 Al1 N1 108.18(9) . . ?
N2 Al1 N1 87.11(9) . . ?
Al1 O1 Al1 180.00(3) 3_666 . ?
B1 O2 Al1 149.8(3) . . ?
B1* O2 Al1 132.3(7) . . ?
C1 N1 C13 121.1(2) . . ?
C1 N1 Al1 109.22(16) . . ?
C13 N1 Al1 129.45(16) . . ?
C2 N2 C25 120.1(2) . . ?
C2 N2 Al1 109.52(16) . . ?
C25 N2 Al1 130.20(16) . . ?
N1 C1 C2 117.2(2) . . ?
N1 C1 C5 134.3(2) . . ?
C2 C1 C5 108.5(2) . . ?
N2 C2 C1 117.0(2) . . ?
N2 C2 C3 134.5(2) . . ?
C1 C2 C3 108.5(2) . . ?
C12 C3 C4 118.7(3) . . ?
C12 C3 C2 136.1(3) . . ?
C4 C3 C2 105.2(2) . . ?
C9 C4 C3 123.8(3) . . ?
C9 C4 C5 123.6(3) . . ?
C3 C4 C5 112.6(2) . . ?
C6 C5 C4 118.7(2) . . ?
C6 C5 C1 136.2(3) . . ?
C4 C5 C1 105.1(2) . . ?
C5 C6 C7 118.3(3) . . ?
C5 C6 H6A 120.8 . . ?
C7 C6 H6A 120.8 . . ?
C8 C7 C6 122.7(3) . . ?
C8 C7 H7A 118.6 . . ?
C6 C7 H7A 118.6 . . ?
C7 C8 C9 120.5(3) . . ?
C7 C8 H8A 119.8 . . ?
C9 C8 H8A 119.8 . . ?
C4 C9 C8 116.2(3) . . ?
C4 C9 C10 116.0(3) . . ?
C8 C9 C10 127.8(3) . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?
C10 C11 C12 122.7(3) . . ?
C10 C11 H11A 118.7 . . ?
C12 C11 H11A 118.7 . . ?
C3 C12 C11 118.1(3) . . ?
C3 C12 H12A 120.9 . . ?
C11 C12 H12A 120.9 . . ?
C14 C13 C18 121.8(2) . . ?
C14 C13 N1 119.7(2) . . ?
C18 C13 N1 118.5(2) . . ?
C15 C14 C13 118.1(3) . . ?
C15 C14 C19 119.4(2) . . ?
C13 C14 C19 122.5(2) . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
C15 C16 C17 120.4(3) . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
C16 C17 C18 121.3(3) . . ?
C16 C17 H17A 119.4 . . ?
C18 C17 H17A 119.4 . . ?
C17 C18 C13 117.5(3) . . ?
C17 C18 C22 121.2(3) . . ?
C13 C18 C22 121.3(2) . . ?
C20 C19 C14 111.9(2) . . ?
C20 C19 C21 110.2(2) . . ?
C14 C19 C21 110.8(3) . . ?
C20 C19 H19A 107.9 . . ?
C14 C19 H19A 107.9 . . ?
C21 C19 H19A 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 109.8(3) . . ?
C23 C22 C18 114.6(3) . . ?
C24 C22 C18 110.7(3) . . ?
C23 C22 H22A 107.1 . . ?
C24 C22 H22A 107.1 . . ?
C18 C22 H22A 107.1 . . ?
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 . . ?
C26 C25 C30 121.9(2) . . ?
C26 C25 N2 119.2(2) . . ?
C30 C25 N2 118.9(2) . . ?
C27 C26 C25 117.6(3) . . ?
C27 C26 C31 119.5(3) . . ?
C25 C26 C31 122.9(2) . . ?
C28 C27 C26 121.1(3) . . ?
C28 C27 H27A 119.4 . . ?
C26 C27 H27A 119.4 . . ?
C29 C28 C27 120.5(3) . . ?
C29 C28 H28A 119.8 . . ?
C27 C28 H28A 119.8 . . ?
C28 C29 C30 121.1(3) . . ?
C28 C29 H29A 119.4 . . ?
C30 C29 H29A 119.4 . . ?
C29 C30 C25 117.7(2) . . ?
C29 C30 C34 120.5(2) . . ?
C25 C30 C34 121.7(2) . . ?
C32 C31 C26 111.5(3) . . ?
C32 C31 C33 110.3(3) . . ?
C26 C31 C33 111.7(3) . . ?
C32 C31 H31A 107.7 . . ?
C26 C31 H31A 107.7 . . ?
C33 C31 H31A 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 C35 112.9(2) . . ?
C30 C34 C36 110.1(2) . . ?
C35 C34 C36 109.2(2) . . ?
C30 C34 H34A 108.2 . . ?
C35 C34 H34A 108.2 . . ?
C36 C34 H34A 108.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O2 B1 O3 124.5(4) . . ?
O2 B1 O4 124.0(4) . . ?
O3 B1 O4 111.5(3) . . ?
C37 O3 B1 104.9(3) . . ?
C38 O4 B1 104.5(3) . . ?
O3 C37 C38 110.4(2) . . ?
O3 C37 C42 129.6(2) . . ?
C38 C37 C42 120.0 . . ?
O4 C38 C37 108.7(2) . . ?
O4 C38 C39 131.2(2) . . ?
C37 C38 C39 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39A 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40A 120.0 . . ?
C39 C40 H40A 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41A 120.0 . . ?
C40 C41 H41A 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C37 C42 H42A 120.0 . . ?
O2 B1* O4* 129.8(12) . . ?
O2 B1* O3* 124.3(12) . . ?
O4* B1* O3* 105.9(5) . . ?
C37* O3* B1* 107.6(7) . . ?
C38* O4* B1* 106.7(7) . . ?
O3* C37* C38* 108.8(6) . . ?
O3* C37* C42* 131.2(5) . . ?
C38* C37* C42* 120.0 . . ?
O4* C38* C37* 111.0(6) . . ?
O4* C38* C39* 129.0(6) . . ?
C37* C38* C39* 120.0 . . ?
C40* C39* C38* 120.0 . . ?
C40* C39* H39B 120.0 . . ?
C38* C39* H39B 120.0 . . ?
C39* C40* C41* 120.0 . . ?
C39* C40* H40B 120.0 . . ?
C41* C40* H40B 120.0 . . ?
C40* C41* C42* 120.0 . . ?
C40* C41* H41B 120.0 . . ?
C42* C41* H41B 120.0 . . ?
C41* C42* C37* 120.0 . . ?
C41* C42* H42B 120.0 . . ?
C37* C42* H42B 120.0 . . ?

_refine_diff_density_max         0.848
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.054

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_albianoocyncncy
_database_code_depnum_ccdc_archive 'CCDC 2310814'
loop_
_audit_author_name
_audit_author_address
'Roman Rumyantcev'
;IOMC RAS
Russia
;
_audit_update_record             
;
2023-11-28 deposited with the CCDC.	2024-02-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C99.38 H134.50 Al2 N6 O2'
_chemical_formula_weight         1499.08

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4538(2)
_cell_length_b                   18.3729(3)
_cell_length_c                   21.5379(4)
_cell_angle_alpha                81.328(2)
_cell_angle_beta                 75.143(2)
_cell_angle_gamma                73.658(2)
_cell_volume                     4554.49(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16331
_cell_measurement_theta_min      2.3220
_cell_measurement_theta_max      28.9780

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_F_000             1630
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.547
_exptl_crystal_size_mid          0.378
_exptl_crystal_size_min          0.302
_exptl_absorpt_coefficient_mu    0.082
_shelx_estimated_absorpt_T_min   0.957
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74803
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.191
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             21964
_reflns_number_gt                13164
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury 2022.3.0'
_computing_publication_material  'Mercury 2022.3.0'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1722P)²+0.9444P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21964
_refine_ls_number_parameters     1338
_refine_ls_number_restraints     496
_refine_ls_R_factor_all          0.1448
_refine_ls_R_factor_gt           0.0899
_refine_ls_wR_factor_ref         0.2969
_refine_ls_wR_factor_gt          0.2647
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.53120(7) 0.69891(4) 0.69788(4) 0.0356(2) Uani 1 1 d . . . . .
Al2 Al 0.51609(10) 0.79236(4) 0.79741(4) 0.0483(3) Uani 1 1 d . . . . .
O1 O 0.59035(17) 0.75401(12) 0.72750(9) 0.0397(5) Uani 1 1 d . . . . .
O2 O 0.4340(3) 0.6712(2) 0.7510(2) 0.0314(7) Uani 0.575(2) 1 d . U P A 1
O2' O 0.3931(4) 0.7969(3) 0.8118(2) 0.0314(7) Uani 0.425(2) 1 d . U P A 2
N1 N 0.6335(2) 0.61044(13) 0.65904(12) 0.0433(6) Uani 1 1 d . . . . .
N2 N 0.48388(19) 0.72984(11) 0.61723(11) 0.0322(5) Uani 1 1 d . . . . .
N3 N 0.5280(3) 0.89376(13) 0.79973(12) 0.0573(8) Uani 1 1 d . . . . .
N4 N 0.5825(2) 0.76362(12) 0.87205(10) 0.0357(5) Uani 1 1 d . . . . .
N5 N 0.3581(4) 0.7680(3) 0.8213(2) 0.0241(9) Uani 0.575(2) 1 d . U P A 1
N6 N 0.2810(3) 0.6626(2) 0.83613(17) 0.0298(8) Uani 0.575(2) 1 d . U P A 1
N5' N 0.3878(6) 0.6877(3) 0.7685(4) 0.0256(13) Uani 0.425(2) 1 d . U P A 2
N6' N 0.2262(5) 0.7624(3) 0.8381(3) 0.0390(13) Uani 0.425(2) 1 d . U P A 2
C1 C 0.6067(3) 0.60632(15) 0.60354(13) 0.0364(6) Uani 1 1 d . . . . .
C2 C 0.5266(2) 0.67052(15) 0.58094(13) 0.0324(6) Uani 1 1 d . . . . .
C3 C 0.5150(2) 0.65632(16) 0.51836(13) 0.0346(6) Uani 1 1 d . . . . .
C4 C 0.5877(3) 0.58249(17) 0.50627(13) 0.0384(6) Uani 1 1 d . . . . .
C5 C 0.6466(3) 0.54965(15) 0.55602(13) 0.0377(6) Uani 1 1 d . . . . .
C6 C 0.7209(3) 0.47865(17) 0.54996(15) 0.0503(8) Uani 1 1 d . . . . .
H6A H 0.762625 0.455352 0.582126 0.060 Uiso 1 1 calc R U . . .
C7 C 0.7342(3) 0.44073(19) 0.49459(17) 0.0563(9) Uani 1 1 d . . . . .
H7A H 0.784903 0.391358 0.490409 0.068 Uiso 1 1 calc R U . . .
C8 C 0.6763(3) 0.4731(2) 0.44711(16) 0.0537(9) Uani 1 1 d . . . . .
H8A H 0.687125 0.445752 0.410951 0.064 Uiso 1 1 calc R U . . .
C9 C 0.6009(3) 0.5464(2) 0.45122(14) 0.0462(7) Uani 1 1 d . . . . .
C10 C 0.5349(3) 0.5870(2) 0.40686(16) 0.0613(10) Uani 1 1 d . . . . .
H10A H 0.538344 0.564524 0.369213 0.074 Uiso 1 1 calc R U . . .
C11 C 0.4654(3) 0.6589(3) 0.41765(15) 0.0630(10) Uani 1 1 d . . . . .
H11A H 0.423011 0.685162 0.386510 0.076 Uiso 1 1 calc R U . . .
C12 C 0.4544(3) 0.6957(2) 0.47342(14) 0.0462(7) Uani 1 1 d . . . . .
H12A H 0.406838 0.745747 0.479339 0.055 Uiso 1 1 calc R U . . .
C13 C 0.7408(3) 0.56095(15) 0.67141(14) 0.0406(7) Uani 1 1 d . . . . .
C14 C 0.8453(3) 0.57054(17) 0.63023(15) 0.0458(7) Uani 1 1 d . . . . .
C15 C 0.9467(3) 0.52119(18) 0.64297(16) 0.0534(8) Uani 1 1 d . . . . .
H15A H 1.018131 0.525149 0.615412 0.064 Uiso 1 1 calc R U . . .
C16 C 0.9453(3) 0.46636(19) 0.69513(18) 0.0581(9) Uani 1 1 d . . . . .
H16A H 1.015297 0.433631 0.703200 0.070 Uiso 1 1 calc R U . . .
C17 C 0.8422(3) 0.45980(18) 0.73492(17) 0.0534(8) Uani 1 1 d . . . . .
H17A H 0.842213 0.422366 0.770542 0.064 Uiso 1 1 calc R U . . .
C18 C 0.7378(3) 0.50634(15) 0.72458(15) 0.0413(7) Uani 1 1 d . . . . .
C19 C 0.8518(3) 0.63301(18) 0.57590(15) 0.0485(8) Uani 1 1 d . . . . .
H19A H 0.771935 0.656425 0.569934 0.058 Uiso 1 1 calc R U . . .
C20 C 0.8929(4) 0.6942(2) 0.59475(19) 0.0710(11) Uani 1 1 d . . . . .
H20A H 0.842729 0.712861 0.635301 0.106 Uiso 1 1 calc R U . . .
H20B H 0.890987 0.736323 0.560856 0.106 Uiso 1 1 calc R U . . .
H20C H 0.971696 0.673359 0.600389 0.106 Uiso 1 1 calc R U . . .
C21 C 0.9245(4) 0.6033(2) 0.51191(18) 0.0724(12) Uani 1 1 d . . . . .
H21A H 0.897934 0.561543 0.502601 0.109 Uiso 1 1 calc R U . . .
H21B H 1.005141 0.584724 0.514606 0.109 Uiso 1 1 calc R U . . .
H21C H 0.916969 0.644488 0.477398 0.109 Uiso 1 1 calc R U . . .
C22 C 0.6259(3) 0.49593(16) 0.76775(18) 0.0495(8) Uani 1 1 d . U . . .
H22A H 0.562150 0.538504 0.755965 0.059 Uiso 1 1 calc R U . . .
C23 C 0.6237(4) 0.4981(3) 0.8395(2) 0.0870(14) Uani 1 1 d . U . . .
H23A H 0.628303 0.548402 0.846685 0.130 Uiso 1 1 calc R U . . .
H23B H 0.689199 0.459192 0.851053 0.130 Uiso 1 1 calc R U . . .
H23C H 0.552050 0.487933 0.866353 0.130 Uiso 1 1 calc R U . . .
C24 C 0.6045(4) 0.4204(2) 0.7583(3) 0.0818(14) Uani 1 1 d . . . . .
H24A H 0.608411 0.418107 0.712602 0.123 Uiso 1 1 calc R U . . .
H24B H 0.528294 0.417046 0.783734 0.123 Uiso 1 1 calc R U . . .
H24C H 0.663137 0.377864 0.772601 0.123 Uiso 1 1 calc R U . . .
C25 C 0.4238(2) 0.80032(14) 0.58785(13) 0.0343(6) Uani 1 1 d . . . . .
C26 C 0.4886(2) 0.84718(15) 0.54694(15) 0.0395(6) Uani 1 1 d . . . . .
C27 C 0.4301(3) 0.91205(17) 0.51512(16) 0.0486(8) Uani 1 1 d . . . . .
H27A H 0.472396 0.944184 0.486608 0.058 Uiso 1 1 calc R U . . .
C28 C 0.3127(3) 0.93056(18) 0.52408(17) 0.0538(8) Uani 1 1 d . . . . .
H28A H 0.274538 0.975051 0.501899 0.065 Uiso 1 1 calc R U . . .
C29 C 0.2509(3) 0.88474(19) 0.56504(17) 0.0526(9) Uani 1 1 d . . . . .
H29A H 0.169636 0.898142 0.571169 0.063 Uiso 1 1 calc R U . . .
C30 C 0.3047(2) 0.81845(17) 0.59814(15) 0.0437(7) Uani 1 1 d D . . . .
C31 C 0.6189(3) 0.82979(17) 0.53694(15) 0.0472(7) Uani 1 1 d D . . . .
H31A H 0.650138 0.774847 0.550080 0.057 Uiso 0.725(12) 1 calc R U P B 1
H31B H 0.627274 0.783095 0.567711 0.057 Uiso 0.275(12) 1 calc R U P B 2
C32 C 0.6490(3) 0.8782(2) 0.57622(19) 0.0588(9) Uani 1 1 d . . . . .
H32A H 0.624727 0.862619 0.622108 0.088 Uiso 1 1 calc R U . . .
H32B H 0.609819 0.931676 0.567408 0.088 Uiso 1 1 calc R U . . .
H32C H 0.732254 0.872169 0.564955 0.088 Uiso 1 1 calc R U . . .
C33 C 0.6749(4) 0.8481(4) 0.46521(19) 0.0555(17) Uani 0.725(12) 1 d D U P B 1
H33A H 0.758710 0.831214 0.458615 0.083 Uiso 0.725(12) 1 calc R U P B 1
H33B H 0.652040 0.903146 0.454032 0.083 Uiso 0.725(12) 1 calc R U P B 1
H33C H 0.649400 0.821624 0.437686 0.083 Uiso 0.725(12) 1 calc R U P B 1
C33' C 0.6938(11) 0.7909(9) 0.4775(5) 0.062(5) Uani 0.275(12) 1 d D U P B 2
H33D H 0.772407 0.769977 0.483456 0.093 Uiso 0.275(12) 1 calc R U P B 2
H33E H 0.693937 0.827941 0.439706 0.093 Uiso 0.275(12) 1 calc R U P B 2
H33F H 0.663294 0.749540 0.471100 0.093 Uiso 0.275(12) 1 calc R U P B 2
C34 C 0.2436(9) 0.7569(5) 0.6322(5) 0.033(3) Uani 0.375(18) 1 d D U P C 1
H34A H 0.302283 0.709476 0.641821 0.040 Uiso 0.375(18) 1 calc R U P C 1
C35 C 0.1775(12) 0.7923(8) 0.6952(4) 0.042(3) Uani 0.375(18) 1 d D U P C 1
H35A H 0.137356 0.756620 0.723611 0.063 Uiso 0.375(18) 1 calc R U P C 1
H35B H 0.121483 0.839612 0.685974 0.063 Uiso 0.375(18) 1 calc R U P C 1
H35C H 0.231308 0.803312 0.716441 0.063 Uiso 0.375(18) 1 calc R U P C 1
C36 C 0.1623(13) 0.7369(10) 0.5988(10) 0.052(4) Uani 0.375(18) 1 d D U P C 1
H36A H 0.137655 0.692240 0.622311 0.078 Uiso 0.375(18) 1 calc R U P C 1
H36B H 0.202268 0.725538 0.554475 0.078 Uiso 0.375(18) 1 calc R U P C 1
H36C H 0.095014 0.780052 0.598211 0.078 Uiso 0.375(18) 1 calc R U P C 1
C34' C 0.2290(5) 0.7750(4) 0.6481(3) 0.0352(17) Uani 0.625(18) 1 d D U P C 2
H34B H 0.277675 0.739764 0.676106 0.042 Uiso 0.625(18) 1 calc R U P C 2
C35' C 0.1254(8) 0.8230(5) 0.6914(3) 0.068(2) Uani 0.625(18) 1 d D U P C 2
H35D H 0.150689 0.855647 0.713676 0.103 Uiso 0.625(18) 1 calc R U P C 2
H35E H 0.085679 0.789632 0.723194 0.103 Uiso 0.625(18) 1 calc R U P C 2
H35F H 0.072896 0.854764 0.665210 0.103 Uiso 0.625(18) 1 calc R U P C 2
C36' C 0.1893(12) 0.7266(6) 0.6108(5) 0.063(3) Uani 0.625(18) 1 d D U P C 2
H36D H 0.256542 0.693533 0.584743 0.094 Uiso 0.625(18) 1 calc R U P C 2
H36E H 0.142153 0.759998 0.582548 0.094 Uiso 0.625(18) 1 calc R U P C 2
H36F H 0.143950 0.695271 0.641286 0.094 Uiso 0.625(18) 1 calc R U P C 2
C37 C 0.5586(3) 0.89704(14) 0.85442(13) 0.0434(7) Uani 1 1 d . . . . .
C38 C 0.5901(3) 0.82644(14) 0.89295(12) 0.0368(6) Uani 1 1 d . . . . .
C39 C 0.6333(3) 0.84209(15) 0.94568(13) 0.0370(6) Uani 1 1 d . . . . .
C40 C 0.6242(3) 0.92183(15) 0.93693(13) 0.0379(6) Uani 1 1 d . . . . .
C41 C 0.5787(3) 0.95730(15) 0.88350(13) 0.0417(7) Uani 1 1 d . . . . .
C42 C 0.5648(3) 1.03529(16) 0.86924(14) 0.0471(8) Uani 1 1 d . . . . .
H42A H 0.534576 1.060942 0.833295 0.057 Uiso 1 1 calc R U . . .
C43 C 0.5970(3) 1.07558(17) 0.90994(15) 0.0486(8) Uani 1 1 d . . . . .
H43A H 0.587652 1.128923 0.900750 0.058 Uiso 1 1 calc R U . . .
C44 C 0.6410(3) 1.03996(18) 0.96207(16) 0.0480(8) Uani 1 1 d . . . . .
H44A H 0.660360 1.069140 0.988456 0.058 Uiso 1 1 calc R U . . .
C45 C 0.6583(3) 0.96000(17) 0.97723(14) 0.0415(7) Uani 1 1 d . . . . .
C46 C 0.7052(3) 0.91477(19) 1.02754(15) 0.0491(8) Uani 1 1 d . . . . .
H46A H 0.730072 0.937780 1.056068 0.059 Uiso 1 1 calc R U . . .
C47 C 0.7152(3) 0.83723(19) 1.03579(15) 0.0482(7) Uani 1 1 d . . . . .
H47A H 0.747649 0.808104 1.069953 0.058 Uiso 1 1 calc R U . . .
C48 C 0.6789(3) 0.79945(17) 0.99498(14) 0.0422(7) Uani 1 1 d . . . . .
H48A H 0.686005 0.746161 1.001780 0.051 Uiso 1 1 calc R U . . .
C49 C 0.5394(4) 0.95462(15) 0.74932(14) 0.0510(9) Uani 1 1 d . . . . .
C50 C 0.6499(4) 0.96769(16) 0.72423(15) 0.0553(9) Uani 1 1 d . . . . .
C51 C 0.6595(4) 1.02795(18) 0.67607(17) 0.0638(10) Uani 1 1 d . . . . .
H51A H 0.732216 1.038407 0.658089 0.077 Uiso 1 1 calc R U . . .
C52 C 0.5635(4) 1.07223(19) 0.65465(16) 0.0649(11) Uani 1 1 d . . . . .
H52A H 0.570618 1.113601 0.622941 0.078 Uiso 1 1 calc R U . . .
C53 C 0.4588(4) 1.05687(18) 0.67876(17) 0.0607(10) Uani 1 1 d . . . . .
H53A H 0.394588 1.087374 0.662795 0.073 Uiso 1 1 calc R U . . .
C54 C 0.4435(4) 0.99757(16) 0.72622(15) 0.0556(9) Uani 1 1 d . . . . .
C55 C 0.7594(4) 0.91716(19) 0.74206(16) 0.0591(9) Uani 1 1 d . . . . .
H55A H 0.735892 0.887343 0.783779 0.071 Uiso 1 1 calc R U . . .
C56 C 0.8212(4) 0.86011(19) 0.69190(17) 0.0598(9) Uani 1 1 d . . . . .
H56A H 0.887118 0.824456 0.706005 0.090 Uiso 1 1 calc R U . . .
H56B H 0.848021 0.887246 0.650551 0.090 Uiso 1 1 calc R U . . .
H56C H 0.768269 0.831930 0.686863 0.090 Uiso 1 1 calc R U . . .
C57 C 0.8394(5) 0.9617(2) 0.7527(2) 0.0854(14) Uani 1 1 d . . . . .
H57A H 0.796530 0.998895 0.784130 0.128 Uiso 1 1 calc R U . . .
H57B H 0.869577 0.988230 0.711745 0.128 Uiso 1 1 calc R U . . .
H57C H 0.903253 0.926361 0.768963 0.128 Uiso 1 1 calc R U . . .
C58 C 0.3262(4) 0.98400(18) 0.75249(18) 0.0646(11) Uani 1 1 d . . . . .
H58A H 0.335689 0.931610 0.774987 0.078 Uiso 1 1 calc R U . . .
C59 C 0.2590(5) 0.9893(3) 0.6994(3) 0.1066(18) Uani 1 1 d . . . . .
H59A H 0.305594 0.954658 0.666492 0.160 Uiso 1 1 calc R U . . .
H59B H 0.242369 1.041581 0.679350 0.160 Uiso 1 1 calc R U . . .
H59C H 0.186786 0.974982 0.718859 0.160 Uiso 1 1 calc R U . . .
C60 C 0.2530(5) 1.0404(3) 0.8015(3) 0.110(2) Uani 1 1 d . U . . .
H60A H 0.290773 1.035226 0.837207 0.166 Uiso 1 1 calc R U . . .
H60B H 0.177369 1.029945 0.818087 0.166 Uiso 1 1 calc R U . . .
H60C H 0.243764 1.092357 0.780681 0.166 Uiso 1 1 calc R U . . .
C61 C 0.6369(3) 0.69092(14) 0.90198(12) 0.0349(6) Uani 1 1 d . . . . .
C62 C 0.7534(3) 0.66017(16) 0.87920(13) 0.0390(6) Uani 1 1 d . . . . .
C63 C 0.8064(3) 0.59247(17) 0.91075(15) 0.0469(7) Uani 1 1 d . . . . .
H63A H 0.886367 0.570986 0.896046 0.056 Uiso 1 1 calc R U . . .
C64 C 0.7455(3) 0.55649(17) 0.96238(16) 0.0500(8) Uani 1 1 d . . . . .
H64A H 0.783204 0.511063 0.983702 0.060 Uiso 1 1 calc R U . . .
C65 C 0.6283(3) 0.58689(15) 0.98326(14) 0.0447(7) Uani 1 1 d . . . . .
H65A H 0.586129 0.561457 1.018712 0.054 Uiso 1 1 calc R U . . .
C66 C 0.5711(3) 0.65412(14) 0.95325(12) 0.0362(6) Uani 1 1 d . . . . .
C67 C 0.8259(3) 0.69860(18) 0.82227(15) 0.0466(7) Uani 1 1 d . . . . .
H67A H 0.771967 0.740774 0.801870 0.056 Uiso 1 1 calc R U . . .
C68 C 0.8939(3) 0.6449(2) 0.77173(16) 0.0532(8) Uani 1 1 d . . . . .
H68A H 0.841446 0.625342 0.755659 0.080 Uiso 1 1 calc R U . . .
H68B H 0.946727 0.602312 0.790573 0.080 Uiso 1 1 calc R U . . .
H68C H 0.937898 0.671876 0.736006 0.080 Uiso 1 1 calc R U . . .
C69 C 0.9046(3) 0.7343(2) 0.84591(18) 0.0592(9) Uani 1 1 d . . . . .
H69A H 0.946756 0.761296 0.809277 0.089 Uiso 1 1 calc R U . . .
H69B H 0.959146 0.694137 0.865724 0.089 Uiso 1 1 calc R U . . .
H69C H 0.857910 0.770228 0.877768 0.089 Uiso 1 1 calc R U . . .
C70 C 0.4434(3) 0.68538(16) 0.97656(15) 0.0442(7) Uani 1 1 d . . . . .
H70A H 0.415987 0.723567 0.942027 0.053 Uiso 1 1 calc R U . . .
C71 C 0.3767(3) 0.62498(19) 0.98843(16) 0.0509(8) Uani 1 1 d . . . . .
H71A H 0.399418 0.595773 0.950587 0.076 Uiso 1 1 calc R U . . .
H71B H 0.294211 0.649555 0.996164 0.076 Uiso 1 1 calc R U . . .
H71C H 0.393399 0.590674 1.026188 0.076 Uiso 1 1 calc R U . . .
C72 C 0.4154(4) 0.7268(3) 1.0373(2) 0.0893(16) Uani 1 1 d . . . . .
H72A H 0.447457 0.771341 1.027403 0.134 Uiso 1 1 calc R U . . .
H72B H 0.448931 0.692389 1.070736 0.134 Uiso 1 1 calc R U . . .
H72C H 0.331901 0.743413 1.052868 0.134 Uiso 1 1 calc R U . . .
C73 C 0.3550(4) 0.6980(3) 0.8032(3) 0.0243(9) Uani 0.575(2) 1 d . U P A 1
C74 C 0.2576(4) 0.7989(2) 0.8733(2) 0.0295(9) Uani 0.575(2) 1 d D U P A 1
H74A H 0.246063 0.755545 0.906223 0.035 Uiso 0.575(2) 1 calc R U P A 1
C75 C 0.2742(4) 0.8606(2) 0.9080(2) 0.0307(9) Uani 0.575(2) 1 d D U P A 1
H75A H 0.284048 0.905208 0.877087 0.037 Uiso 0.575(2) 1 calc R U P A 1
H75B H 0.344349 0.840711 0.925209 0.037 Uiso 0.575(2) 1 calc R U P A 1
C76 C 0.1695(4) 0.8851(4) 0.9636(3) 0.0451(14) Uani 0.575(2) 1 d D U P A 1
H76A H 0.164690 0.841542 0.996547 0.054 Uiso 0.575(2) 1 calc R U P A 1
H76B H 0.179819 0.926591 0.984196 0.054 Uiso 0.575(2) 1 calc R U P A 1
C77 C 0.0574(4) 0.9124(3) 0.9406(3) 0.0524(14) Uani 0.575(2) 1 d D U P A 1
H77A H 0.057785 0.959855 0.911887 0.063 Uiso 0.575(2) 1 calc R U P A 1
H77B H -0.008117 0.923806 0.978115 0.063 Uiso 0.575(2) 1 calc R U P A 1
C78 C 0.0422(5) 0.8518(4) 0.9041(3) 0.0500(15) Uani 0.575(2) 1 d D U P A 1
H78A H 0.033348 0.806189 0.933950 0.060 Uiso 0.575(2) 1 calc R U P A 1
H78B H -0.028008 0.871829 0.886992 0.060 Uiso 0.575(2) 1 calc R U P A 1
C79 C 0.1465(4) 0.8298(3) 0.8486(3) 0.0385(13) Uani 0.575(2) 1 d D U P A 1
H79A H 0.152852 0.875019 0.817784 0.046 Uiso 0.575(2) 1 calc R U P A 1
H79B H 0.135917 0.790601 0.825474 0.046 Uiso 0.575(2) 1 calc R U P A 1
C80 C 0.2882(5) 0.5883(3) 0.8169(2) 0.0297(11) Uani 0.575(2) 1 d D U P A 1
H80A H 0.370963 0.562202 0.801036 0.036 Uiso 0.575(2) 1 calc R U P A 1
C81 C 0.2378(5) 0.5410(3) 0.8759(3) 0.0416(13) Uani 0.575(2) 1 d D U P A 1
H81A H 0.283238 0.534226 0.908889 0.050 Uiso 0.575(2) 1 calc R U P A 1
H81B H 0.158172 0.569007 0.894442 0.050 Uiso 0.575(2) 1 calc R U P A 1
C82 C 0.2371(5) 0.4630(3) 0.8603(3) 0.0487(13) Uani 0.575(2) 1 d D U P A 1
H82A H 0.317168 0.432789 0.845979 0.058 Uiso 0.575(2) 1 calc R U P A 1
H82B H 0.200497 0.435812 0.899684 0.058 Uiso 0.575(2) 1 calc R U P A 1
C83 C 0.1724(5) 0.4694(3) 0.8077(2) 0.0452(12) Uani 0.575(2) 1 d D U P A 1
H83A H 0.090024 0.493795 0.823830 0.054 Uiso 0.575(2) 1 calc R U P A 1
H83B H 0.178983 0.417893 0.796179 0.054 Uiso 0.575(2) 1 calc R U P A 1
C84 C 0.2213(6) 0.5165(3) 0.7478(3) 0.0496(15) Uani 0.575(2) 1 d D U P A 1
H84A H 0.300077 0.488029 0.728138 0.060 Uiso 0.575(2) 1 calc R U P A 1
H84B H 0.173658 0.524039 0.715869 0.060 Uiso 0.575(2) 1 calc R U P A 1
C85 C 0.2250(4) 0.5942(2) 0.7632(2) 0.0382(11) Uani 0.575(2) 1 d D U P A 1
H85A H 0.145461 0.625688 0.776406 0.046 Uiso 0.575(2) 1 calc R U P A 1
H85B H 0.263717 0.620190 0.723746 0.046 Uiso 0.575(2) 1 calc R U P A 1
C73' C 0.3327(7) 0.7482(5) 0.8088(4) 0.0310(17) Uani 0.425(2) 1 d . U P A 2
C74' C 0.3112(5) 0.6375(3) 0.7770(2) 0.0295(13) Uani 0.425(2) 1 d D U P A 2
H74B H 0.233143 0.671080 0.775244 0.035 Uiso 0.425(2) 1 calc R U P A 2
C75' C 0.2989(8) 0.5896(5) 0.8418(3) 0.042(2) Uani 0.425(2) 1 d D U P A 2
H75C H 0.279696 0.623353 0.876924 0.051 Uiso 0.425(2) 1 calc R U P A 2
H75D H 0.373405 0.552661 0.843681 0.051 Uiso 0.425(2) 1 calc R U P A 2
C76' C 0.2061(7) 0.5464(5) 0.8525(4) 0.049(2) Uani 0.425(2) 1 d D U P A 2
H76C H 0.129990 0.582970 0.854791 0.058 Uiso 0.425(2) 1 calc R U P A 2
H76D H 0.203901 0.514228 0.893871 0.058 Uiso 0.425(2) 1 calc R U P A 2
C77' C 0.2325(8) 0.4963(4) 0.7969(3) 0.0509(19) Uani 0.425(2) 1 d D U P A 2
H77C H 0.167746 0.473221 0.801246 0.061 Uiso 0.425(2) 1 calc R U P A 2
H77D H 0.302052 0.454501 0.799382 0.061 Uiso 0.425(2) 1 calc R U P A 2
C78' C 0.2518(6) 0.5420(4) 0.7310(3) 0.0407(17) Uani 0.425(2) 1 d D U P A 2
H78C H 0.274417 0.506910 0.696529 0.049 Uiso 0.425(2) 1 calc R U P A 2
H78D H 0.178934 0.579181 0.726174 0.049 Uiso 0.425(2) 1 calc R U P A 2
C79' C 0.3448(5) 0.5842(3) 0.7230(3) 0.0295(13) Uani 0.425(2) 1 d D U P A 2
H79C H 0.353372 0.614131 0.680557 0.035 Uiso 0.425(2) 1 calc R U P A 2
H79D H 0.419259 0.547230 0.724839 0.035 Uiso 0.425(2) 1 calc R U P A 2
C80' C 0.1737(7) 0.8325(5) 0.8702(4) 0.048(2) Uani 0.425(2) 1 d D U P A 2
H80B H 0.210208 0.872798 0.844367 0.057 Uiso 0.425(2) 1 calc R U P A 2
C81' C 0.1919(9) 0.8256(6) 0.9384(4) 0.076(3) Uani 0.425(2) 1 d D U P A 2
H81C H 0.275052 0.816716 0.935862 0.091 Uiso 0.425(2) 1 calc R U P A 2
H81D H 0.167751 0.780459 0.962496 0.091 Uiso 0.425(2) 1 calc R U P A 2
C82' C 0.1273(8) 0.8948(8) 0.9762(8) 0.101(5) Uani 0.425(2) 1 d D U P A 2
H82C H 0.157937 0.939065 0.955991 0.121 Uiso 0.425(2) 1 calc R U P A 2
H82D H 0.138428 0.884110 1.020930 0.121 Uiso 0.425(2) 1 calc R U P A 2
C83' C -0.0007(8) 0.9130(6) 0.9771(4) 0.070(3) Uani 0.425(2) 1 d D U P A 2
H83C H -0.031987 0.869434 0.998663 0.084 Uiso 0.425(2) 1 calc R U P A 2
H83D H -0.042726 0.958028 1.001524 0.084 Uiso 0.425(2) 1 calc R U P A 2
C84' C -0.0165(8) 0.9291(5) 0.9080(4) 0.069(2) Uani 0.425(2) 1 d D U P A 2
H84C H 0.015109 0.972598 0.886442 0.083 Uiso 0.425(2) 1 calc R U P A 2
H84D H -0.099355 0.942697 0.908140 0.083 Uiso 0.425(2) 1 calc R U P A 2
C85' C 0.0454(7) 0.8585(5) 0.8715(5) 0.066(3) Uani 0.425(2) 1 d D U P A 2
H85C H 0.035293 0.869537 0.826598 0.080 Uiso 0.425(2) 1 calc R U P A 2
H85D H 0.009488 0.816505 0.891812 0.080 Uiso 0.425(2) 1 calc R U P A 2
C1S C 0.2235(5) 0.3270(3) 0.6361(3) 0.118(2) Uani 1 1 d D U . . .
H1SA H 0.155245 0.323409 0.623326 0.177 Uiso 1 1 calc R U . . .
H1SB H 0.292485 0.305028 0.604178 0.177 Uiso 1 1 calc R U . . .
H1SC H 0.219318 0.380629 0.638597 0.177 Uiso 1 1 calc R U . . .
C2S C 0.2288(4) 0.2839(3) 0.7015(3) 0.1032(17) Uani 1 1 d D U . . .
H2SA H 0.219954 0.232209 0.700367 0.124 Uiso 1 1 calc R U . . .
H2SB H 0.163155 0.310023 0.734122 0.124 Uiso 1 1 calc R U . . .
C3S C 0.3390(4) 0.2765(3) 0.7224(2) 0.1039(17) Uani 1 1 d D U . . .
H3SA H 0.403251 0.249172 0.689702 0.125 Uiso 0.715(11) 1 calc R U P D 1
H3SB H 0.348725 0.328550 0.720477 0.125 Uiso 0.715(11) 1 calc R U P D 1
H3SC H 0.375027 0.221094 0.724629 0.125 Uiso 0.285(11) 1 calc R U P D 2
H3SD H 0.387371 0.298551 0.684418 0.125 Uiso 0.285(11) 1 calc R U P D 2
C4S C 0.3537(5) 0.2380(4) 0.7871(3) 0.082(2) Uani 0.715(11) 1 d D U P D 1
H4SA H 0.363096 0.182813 0.785899 0.099 Uiso 0.715(11) 1 calc R U P D 1
H4SB H 0.281813 0.257023 0.819143 0.099 Uiso 0.715(11) 1 calc R U P D 1
C4S' C 0.3643(13) 0.3029(6) 0.7793(6) 0.093(7) Uani 0.285(11) 1 d D U P D 2
H4SC H 0.291667 0.315436 0.812410 0.111 Uiso 0.285(11) 1 calc R U P D 2
H4SD H 0.389101 0.350507 0.764762 0.111 Uiso 0.285(11) 1 calc R U P D 2
C5S C 0.4542(4) 0.2477(3) 0.8113(2) 0.0816(13) Uani 1 1 d D U . . .
H5SA H 0.439599 0.302041 0.818099 0.098 Uiso 0.715(11) 1 calc R U P D 1
H5SB H 0.454673 0.218362 0.853776 0.098 Uiso 0.715(11) 1 calc R U P D 1
H5SC H 0.461030 0.271530 0.847895 0.098 Uiso 0.285(11) 1 calc R U P D 2
H5SD H 0.426647 0.201632 0.829219 0.098 Uiso 0.285(11) 1 calc R U P D 2
C6S C 0.5725(4) 0.2232(2) 0.7681(2) 0.0895(14) Uani 1 1 d D U . . .
H6SA H 0.630878 0.220384 0.792034 0.134 Uiso 1 1 calc R U . . .
H6SB H 0.580582 0.260380 0.730512 0.134 Uiso 1 1 calc R U . . .
H6SC H 0.582684 0.173129 0.753661 0.134 Uiso 1 1 calc R U . . .
C7S C -0.0802(14) 0.1476(8) 0.7940(6) 0.151(5) Uani 0.648(9) 1 d D U P E 1
H7SA H -0.068518 0.092197 0.797890 0.227 Uiso 0.648(9) 1 calc R U P E 1
H7SB H -0.031119 0.163142 0.753733 0.227 Uiso 0.648(9) 1 calc R U P E 1
H7SC H -0.160851 0.172431 0.793929 0.227 Uiso 0.648(9) 1 calc R U P E 1
C8S C -0.0492(10) 0.1708(5) 0.8510(5) 0.116(3) Uani 0.648(9) 1 d D U P E 1
H8SA H -0.093333 0.149619 0.891236 0.139 Uiso 0.648(9) 1 calc R U P E 1
H8SB H 0.033275 0.146903 0.849199 0.139 Uiso 0.648(9) 1 calc R U P E 1
C9S C -0.0709(10) 0.2561(5) 0.8549(5) 0.105(3) Uani 0.648(9) 1 d D U P E 1
H9SA H -0.037997 0.279122 0.812191 0.126 Uiso 0.648(9) 1 calc R U P E 1
H9SB H -0.154855 0.278951 0.864627 0.126 Uiso 0.648(9) 1 calc R U P E 1
C10S C -0.0210(10) 0.2768(5) 0.9052(5) 0.119(4) Uani 0.648(9) 1 d D U P E 1
H10B H 0.061496 0.249630 0.897216 0.143 Uiso 0.648(9) 1 calc R U P E 1
H10E H -0.058326 0.256140 0.947830 0.143 Uiso 0.648(9) 1 calc R U P E 1
C11S C -0.0301(8) 0.3603(5) 0.9099(4) 0.106(3) Uani 0.648(9) 1 d D U P E 1
H11B H -0.108327 0.391423 0.907768 0.127 Uiso 0.648(9) 1 calc R U P E 1
H11C H 0.025543 0.378850 0.873691 0.127 Uiso 0.648(9) 1 calc R U P E 1
C12S C -0.0042(8) 0.3675(6) 0.9742(4) 0.099(3) Uani 0.648(9) 1 d D U P E 1
H12B H -0.034892 0.420385 0.985224 0.149 Uiso 0.648(9) 1 calc R U P E 1
H12C H 0.079044 0.352560 0.970359 0.149 Uiso 0.648(9) 1 calc R U P E 1
H12D H -0.040262 0.334207 1.008043 0.149 Uiso 0.648(9) 1 calc R U P E 1
C7Q C -0.1149(19) 0.1532(11) 0.8321(12) 0.116(7) Uani 0.352(9) 1 d D U P E 2
H7QA H -0.108066 0.132221 0.791631 0.174 Uiso 0.352(9) 1 calc R U P E 2
H7QB H -0.191831 0.155592 0.859435 0.174 Uiso 0.352(9) 1 calc R U P E 2
H7QC H -0.057175 0.120453 0.854569 0.174 Uiso 0.352(9) 1 calc R U P E 2
C8Q C -0.096(2) 0.2332(11) 0.8176(13) 0.173(11) Uani 0.352(9) 1 d D U P E 2
H8QA H -0.169594 0.272470 0.826525 0.207 Uiso 0.352(9) 1 calc R U P E 2
H8QB H -0.055834 0.241610 0.772091 0.207 Uiso 0.352(9) 1 calc R U P E 2
C9Q C -0.0209(19) 0.2346(11) 0.8634(11) 0.118(7) Uani 0.352(9) 1 d D U P E 2
H9QA H 0.060375 0.214392 0.841679 0.142 Uiso 0.352(9) 1 calc R U P E 2
H9QB H -0.038650 0.199218 0.901817 0.142 Uiso 0.352(9) 1 calc R U P E 2
C10Q C -0.032(2) 0.3117(12) 0.8867(11) 0.139(9) Uani 0.352(9) 1 d D U P E 2
H10C H -0.006506 0.345248 0.848629 0.167 Uiso 0.352(9) 1 calc R U P E 2
H10D H -0.115042 0.334471 0.903856 0.167 Uiso 0.352(9) 1 calc R U P E 2
C11Q C 0.0316(16) 0.3140(9) 0.9379(9) 0.115(6) Uani 0.352(9) 1 d D U P E 2
H11D H -0.007066 0.291483 0.979289 0.137 Uiso 0.352(9) 1 calc R U P E 2
H11E H 0.110234 0.280760 0.925891 0.137 Uiso 0.352(9) 1 calc R U P E 2
C12Q C 0.042(2) 0.3916(10) 0.9492(11) 0.120(7) Uani 0.352(9) 1 d D U P E 2
H12E H 0.026022 0.396053 0.995675 0.179 Uiso 0.352(9) 1 calc R U P E 2
H12F H -0.014004 0.431908 0.930291 0.179 Uiso 0.352(9) 1 calc R U P E 2
H12G H 0.119521 0.396770 0.929054 0.179 Uiso 0.352(9) 1 calc R U P E 2
C13S C 0.958(2) 0.0802(15) 0.5459(13) 0.061(7) Uani 0.125 1 d D U P F 1
H13A H 1.022343 0.038432 0.555416 0.092 Uiso 0.125 1 calc R U P F 1
H13B H 0.891115 0.060533 0.549918 0.092 Uiso 0.125 1 calc R U P F 1
H13C H 0.980036 0.103040 0.501921 0.092 Uiso 0.125 1 calc R U P F 1
C14S C 0.9292(19) 0.1396(10) 0.5929(11) 0.091(11) Uani 0.125 1 d DG U P F 1
C15S C 0.8398(17) 0.2037(12) 0.5869(11) 0.059(8) Uani 0.125 1 d G U P F 1
H15B H 0.782471 0.201768 0.565805 0.070 Uiso 0.125 1 calc R U P F 1
C16S C 0.8341(16) 0.2705(9) 0.6119(12) 0.058(8) Uani 0.125 1 d G U P F 1
H16B H 0.773008 0.314270 0.607783 0.070 Uiso 0.125 1 calc R U P F 1
C17S C 0.918(2) 0.2733(10) 0.6428(12) 0.062(9) Uani 0.125 1 d G U P F 1
H17B H 0.914137 0.318966 0.659793 0.075 Uiso 0.125 1 calc R U P F 1
C18S C 1.0074(17) 0.2093(13) 0.6487(11) 0.089(11) Uani 0.125 1 d G U P F 1
H18A H 1.064731 0.211161 0.669826 0.107 Uiso 0.125 1 calc R U P F 1
C19S C 1.0131(16) 0.1424(10) 0.6238(11) 0.059(7) Uani 0.125 1 d DG U P F 1
H19B H 1.074196 0.098658 0.627848 0.071 Uiso 0.125 1 calc R U P F 1
C13Q C 1.0333(12) -0.0096(8) 0.4749(7) 0.071(4) Uani 0.25 1 d D U P G -2
H13D H 1.017614 0.008990 0.432167 0.107 Uiso 0.25 1 calc R U P G -2
H13E H 0.977367 -0.037742 0.499023 0.107 Uiso 0.25 1 calc R U P G -2
H13F H 1.110996 -0.043240 0.470039 0.107 Uiso 0.25 1 calc R U P G -2
C14Q C 1.024(3) 0.0582(14) 0.5114(15) 0.150(11) Uani 0.25 1 d D U P G -2
H14A H 1.096215 0.071576 0.487931 0.181 Uiso 0.25 1 calc R U P G -2
H14B H 0.963889 0.096528 0.493199 0.181 Uiso 0.25 1 calc R U P G -2
C15Q C 1.007(3) 0.0923(19) 0.5750(15) 0.24(2) Uani 0.25 1 d D U P G -2
H15C H 0.997201 0.055399 0.613302 0.290 Uiso 0.25 1 calc R U P G -2
H15D H 1.066567 0.117976 0.575155 0.290 Uiso 0.25 1 calc R U P G -2
C16Q C 0.894(2) 0.1475(15) 0.566(2) 0.216(19) Uani 0.25 1 d D U P G -2
H16C H 0.896119 0.157532 0.518769 0.259 Uiso 0.25 1 calc R U P G -2
H16D H 0.830138 0.123010 0.585480 0.259 Uiso 0.25 1 calc R U P G -2
C17Q C 0.868(2) 0.2233(11) 0.5942(11) 0.108(7) Uani 0.25 1 d D U P G -2
H17C H 0.897146 0.251380 0.553358 0.130 Uiso 0.25 1 calc R U P G -2
H17D H 0.783875 0.236457 0.597103 0.130 Uiso 0.25 1 calc R U P G -2
C18Q C 0.8628(16) 0.2828(8) 0.6376(7) 0.059(4) Uani 0.25 1 d D U P G -2
H18B H 0.865883 0.331166 0.611741 0.089 Uiso 0.25 1 calc R U P G -2
H18C H 0.928337 0.265746 0.658196 0.089 Uiso 0.25 1 calc R U P G -2
H18D H 0.791159 0.289803 0.670802 0.089 Uiso 0.25 1 calc R U P G -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O2 1.579(4) . ?
Al1 O1 1.6823(19) . ?
Al1 N1 1.914(2) . ?
Al1 N2 1.930(2) . ?
Al1 N5' 2.066(8) . ?
Al1 Al2 2.8810(11) . ?
Al2 O2' 1.464(5) . ?
Al2 O1 1.691(2) . ?
Al2 N3 1.919(2) . ?
Al2 N4 1.930(2) . ?
Al2 N5 2.060(5) . ?
O2 C73 1.343(6) . ?
O2' C73' 1.338(9) . ?
N1 C1 1.339(3) . ?
N1 C13 1.452(4) . ?
N2 C2 1.341(3) . ?
N2 C25 1.445(3) . ?
N3 C37 1.341(4) . ?
N3 C49 1.447(4) . ?
N4 C38 1.336(3) . ?
N4 C61 1.454(3) . ?
N5 C73 1.413(6) . ?
N5 C74 1.488(6) . ?
N6 C73 1.280(6) . ?
N6 C80 1.456(6) . ?
N5' C73' 1.420(10) . ?
N5' C74' 1.465(8) . ?
N6' C73' 1.285(10) . ?
N6' C80' 1.460(10) . ?
C1 C2 1.427(4) . ?
C1 C5 1.465(4) . ?
C2 C3 1.460(4) . ?
C3 C12 1.374(4) . ?
C3 C4 1.422(4) . ?
C4 C9 1.396(4) . ?
C4 C5 1.417(4) . ?
C5 C6 1.373(4) . ?
C6 C7 1.421(4) . ?
C6 H6A 0.9500 . ?
C7 C8 1.368(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.410(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.410(5) . ?
C10 C11 1.376(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.424(5) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.404(4) . ?
C13 C14 1.415(5) . ?
C14 C15 1.396(4) . ?
C14 C19 1.514(4) . ?
C15 C16 1.391(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.375(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.392(4) . ?
C17 H17A 0.9500 . ?
C18 C22 1.509(5) . ?
C19 C20 1.503(5) . ?
C19 C21 1.525(5) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.536(5) . ?
C22 C23 1.545(6) . ?
C22 H22A 1.0000 . ?
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 C30 1.391(4) . ?
C25 C26 1.402(4) . ?
C26 C27 1.394(4) . ?
C26 C31 1.527(4) . ?
C27 C28 1.373(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.369(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.402(4) . ?
C29 H29A 0.9500 . ?
C30 C34' 1.526(4) . ?
C30 C34 1.531(5) . ?
C31 C32 1.492(5) . ?
C31 C33' 1.519(5) . ?
C31 C33 1.552(4) . ?
C31 H31A 1.0000 . ?
C31 H31B 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33' H33D 0.9800 . ?
C33' H33E 0.9800 . ?
C33' H33F 0.9800 . ?
C34 C35 1.527(5) . ?
C34 C36 1.530(5) . ?
C34 H34A 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C34' C35' 1.518(4) . ?
C34' C36' 1.531(5) . ?
C34' H34B 1.0000 . ?
C35' H35D 0.9800 . ?
C35' H35E 0.9800 . ?
C35' H35F 0.9800 . ?
C36' H36D 0.9800 . ?
C36' H36E 0.9800 . ?
C36' H36F 0.9800 . ?
C37 C38 1.443(4) . ?
C37 C41 1.459(4) . ?
C38 C39 1.470(4) . ?
C39 C48 1.368(4) . ?
C39 C40 1.424(4) . ?
C40 C45 1.402(4) . ?
C40 C41 1.404(4) . ?
C41 C42 1.390(4) . ?
C42 C43 1.421(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.372(5) . ?
C43 H43A 0.9500 . ?
C44 C45 1.423(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.409(4) . ?
C46 C47 1.383(5) . ?
C46 H46A 0.9500 . ?
C47 C48 1.423(4) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 C54 1.397(5) . ?
C49 C50 1.417(5) . ?
C50 C51 1.407(4) . ?
C50 C55 1.522(5) . ?
C51 C52 1.388(6) . ?
C51 H51A 0.9500 . ?
C52 C53 1.365(6) . ?
C52 H52A 0.9500 . ?
C53 C54 1.396(4) . ?
C53 H53A 0.9500 . ?
C54 C58 1.502(6) . ?
C55 C56 1.523(5) . ?
C55 C57 1.531(6) . ?
C55 H55A 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.525(5) . ?
C58 C59 1.559(7) . ?
C58 H58A 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.386(4) . ?
C61 C66 1.404(4) . ?
C62 C63 1.399(4) . ?
C62 C67 1.532(4) . ?
C63 C64 1.370(4) . ?
C63 H63A 0.9500 . ?
C64 C65 1.387(5) . ?
C64 H64A 0.9500 . ?
C65 C66 1.397(4) . ?
C65 H65A 0.9500 . ?
C66 C70 1.509(4) . ?
C67 C68 1.503(5) . ?
C67 C69 1.539(5) . ?
C67 H67A 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.520(4) . ?
C70 C72 1.527(5) . ?
C70 H70A 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C74 C75 1.535(4) . ?
C74 C79 1.537(4) . ?
C74 H74A 1.0000 . ?
C75 C76 1.540(4) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.528(4) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.533(4) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.527(4) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.527(4) . ?
C80 C85 1.533(4) . ?
C80 H80A 1.0000 . ?
C81 C82 1.524(4) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.523(4) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.530(4) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.528(4) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C74' C75' 1.530(5) . ?
C74' C79' 1.532(4) . ?
C74' H74B 1.0000 . ?
C75' C76' 1.531(5) . ?
C75' H75C 0.9900 . ?
C75' H75D 0.9900 . ?
C76' C77' 1.534(5) . ?
C76' H76C 0.9900 . ?
C76' H76D 0.9900 . ?
C77' C78' 1.534(5) . ?
C77' H77C 0.9900 . ?
C77' H77D 0.9900 . ?
C78' C79' 1.529(4) . ?
C78' H78C 0.9900 . ?
C78' H78D 0.9900 . ?
C79' H79C 0.9900 . ?
C79' H79D 0.9900 . ?
C80' C81' 1.523(5) . ?
C80' C85' 1.528(5) . ?
C80' H80B 1.0000 . ?
C81' C82' 1.525(5) . ?
C81' H81C 0.9900 . ?
C81' H81D 0.9900 . ?
C82' C83' 1.530(5) . ?
C82' H82C 0.9900 . ?
C82' H82D 0.9900 . ?
C83' C84' 1.525(5) . ?
C83' H83C 0.9900 . ?
C83' H83D 0.9900 . ?
C84' C85' 1.527(5) . ?
C84' H84C 0.9900 . ?
C84' H84D 0.9900 . ?
C85' H85C 0.9900 . ?
C85' H85D 0.9900 . ?
C1S C2S 1.515(4) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.517(4) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.495(4) . ?
C3S C4S' 1.516(5) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S H3SC 0.9900 . ?
C3S H3SD 0.9900 . ?
C4S C5S 1.536(4) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S' C5S 1.517(5) . ?
C4S' H4SC 0.9900 . ?
C4S' H4SD 0.9900 . ?
C5S C6S 1.513(4) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C5S H5SC 0.9900 . ?
C5S H5SD 0.9900 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
C7S C8S 1.526(5) . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C8S C9S 1.526(5) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C9S C10S 1.517(5) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C10S C11S 1.525(5) . ?
C10S H10B 0.9900 . ?
C10S H10E 0.9900 . ?
C11S C12S 1.530(5) . ?
C11S H11B 0.9900 . ?
C11S H11C 0.9900 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
C12S H12D 0.9800 . ?
C7Q C8Q 1.528(5) . ?
C7Q H7QA 0.9800 . ?
C7Q H7QB 0.9800 . ?
C7Q H7QC 0.9800 . ?
C8Q C9Q 1.530(5) . ?
C8Q H8QA 0.9900 . ?
C8Q H8QB 0.9900 . ?
C9Q C10Q 1.531(5) . ?
C9Q H9QA 0.9900 . ?
C9Q H9QB 0.9900 . ?
C10Q C11Q 1.527(5) . ?
C10Q H10C 0.9900 . ?
C10Q H10D 0.9900 . ?
C11Q C12Q 1.527(5) . ?
C11Q H11D 0.9900 . ?
C11Q H11E 0.9900 . ?
C12Q H12E 0.9800 . ?
C12Q H12F 0.9800 . ?
C12Q H12G 0.9800 . ?
C13S C14S 1.506(5) . ?
C13S H13A 0.9800 . ?
C13S H13B 0.9800 . ?
C13S H13C 0.9800 . ?
C14S C15S 1.3900 . ?
C14S C19S 1.3900 . ?
C15S C16S 1.3900 . ?
C15S H15B 0.9500 . ?
C16S C17S 1.3900 . ?
C16S H16B 0.9500 . ?
C17S C18S 1.3900 . ?
C17S H17B 0.9500 . ?
C18S C19S 1.3900 . ?
C18S H18A 0.9500 . ?
C19S H19B 0.9500 . ?
C13Q C14Q 1.532(5) . ?
C13Q H13D 0.9800 . ?
C13Q H13E 0.9800 . ?
C13Q H13F 0.9800 . ?
C14Q C15Q 1.532(5) . ?
C14Q H14A 0.9900 . ?
C14Q H14B 0.9900 . ?
C15Q C16Q 1.527(5) . ?
C15Q H15C 0.9900 . ?
C15Q H15D 0.9900 . ?
C16Q C17Q 1.526(5) . ?
C16Q H16C 0.9900 . ?
C16Q H16D 0.9900 . ?
C17Q C18Q 1.521(5) . ?
C17Q H17C 0.9900 . ?
C17Q H17D 0.9900 . ?
C18Q H18B 0.9800 . ?
C18Q H18C 0.9800 . ?
C18Q H18D 0.9800 . ?

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 Al1 O1 111.76(17) . . ?
O2 Al1 N1 106.97(17) . . ?
O1 Al1 N1 116.74(11) . . ?
O2 Al1 N2 110.62(17) . . ?
O1 Al1 N2 120.57(10) . . ?
N1 Al1 N2 87.45(10) . . ?
O1 Al1 N5' 105.0(2) . . ?
N1 Al1 N5' 119.3(2) . . ?
N2 Al1 N5' 107.65(18) . . ?
O2 Al1 Al2 81.69(15) . . ?
O1 Al1 Al2 31.42(7) . . ?
N1 Al1 Al2 138.41(8) . . ?
N2 Al1 Al2 128.44(7) . . ?
N5' Al1 Al2 73.78(19) . . ?
O2' Al2 O1 113.9(2) . . ?
O2' Al2 N3 106.1(2) . . ?
O1 Al2 N3 113.02(12) . . ?
O2' Al2 N4 113.7(2) . . ?
O1 Al2 N4 118.84(11) . . ?
N3 Al2 N4 87.68(10) . . ?
O1 Al2 N5 108.01(15) . . ?
N3 Al2 N5 120.65(17) . . ?
N4 Al2 N5 107.97(15) . . ?
O2' Al2 Al1 84.53(19) . . ?
O1 Al2 Al1 31.25(6) . . ?
N3 Al2 Al1 135.53(8) . . ?
N4 Al2 Al1 128.12(7) . . ?
N5 Al2 Al1 76.95(14) . . ?
Al1 O1 Al2 117.34(11) . . ?
C73 O2 Al1 137.4(4) . . ?
C73' O2' Al2 133.6(5) . . ?
C1 N1 C13 117.9(2) . . ?
C1 N1 Al1 108.37(18) . . ?
C13 N1 Al1 132.29(18) . . ?
C2 N2 C25 116.9(2) . . ?
C2 N2 Al1 107.76(16) . . ?
C25 N2 Al1 135.14(18) . . ?
C37 N3 C49 117.9(3) . . ?
C37 N3 Al2 108.35(17) . . ?
C49 N3 Al2 131.37(19) . . ?
C38 N4 C61 117.2(2) . . ?
C38 N4 Al2 108.68(17) . . ?
C61 N4 Al2 133.49(17) . . ?
C73 N5 C74 112.6(4) . . ?
C73 N5 Al2 116.3(3) . . ?
C74 N5 Al2 127.5(4) . . ?
C73 N6 C80 117.3(4) . . ?
C73' N5' C74' 108.7(7) . . ?
C73' N5' Al1 117.6(5) . . ?
C74' N5' Al1 131.8(5) . . ?
C73' N6' C80' 119.3(7) . . ?
N1 C1 C2 117.3(2) . . ?
N1 C1 C5 133.8(3) . . ?
C2 C1 C5 108.8(2) . . ?
N2 C2 C1 117.3(2) . . ?
N2 C2 C3 134.1(2) . . ?
C1 C2 C3 108.5(2) . . ?
C12 C3 C4 119.0(3) . . ?
C12 C3 C2 135.8(3) . . ?
C4 C3 C2 105.2(2) . . ?
C9 C4 C5 123.5(3) . . ?
C9 C4 C3 123.9(3) . . ?
C5 C4 C3 112.6(2) . . ?
C6 C5 C4 118.6(3) . . ?
C6 C5 C1 136.5(3) . . ?
C4 C5 C1 104.9(2) . . ?
C5 C6 C7 118.6(3) . . ?
C5 C6 H6A 120.7 . . ?
C7 C6 H6A 120.7 . . ?
C8 C7 C6 122.1(3) . . ?
C8 C7 H7A 119.0 . . ?
C6 C7 H7A 119.0 . . ?
C7 C8 C9 120.8(3) . . ?
C7 C8 H8A 119.6 . . ?
C9 C8 H8A 119.6 . . ?
C4 C9 C10 116.0(3) . . ?
C4 C9 C8 116.4(3) . . ?
C10 C9 C8 127.6(3) . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C10 C11 C12 122.9(3) . . ?
C10 C11 H11A 118.5 . . ?
C12 C11 H11A 118.5 . . ?
C3 C12 C11 117.6(3) . . ?
C3 C12 H12A 121.2 . . ?
C11 C12 H12A 121.2 . . ?
C18 C13 C14 122.1(3) . . ?
C18 C13 N1 119.1(3) . . ?
C14 C13 N1 118.8(3) . . ?
C15 C14 C13 117.2(3) . . ?
C15 C14 C19 119.4(3) . . ?
C13 C14 C19 123.3(3) . . ?
C16 C15 C14 121.5(3) . . ?
C16 C15 H15A 119.3 . . ?
C14 C15 H15A 119.3 . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16A 120.2 . . ?
C15 C16 H16A 120.2 . . ?
C16 C17 C18 122.0(3) . . ?
C16 C17 H17A 119.0 . . ?
C18 C17 H17A 119.0 . . ?
C17 C18 C13 117.6(3) . . ?
C17 C18 C22 120.7(3) . . ?
C13 C18 C22 121.7(3) . . ?
C20 C19 C14 109.9(3) . . ?
C20 C19 C21 112.0(3) . . ?
C14 C19 C21 112.9(3) . . ?
C20 C19 H19A 107.3 . . ?
C14 C19 H19A 107.3 . . ?
C21 C19 H19A 107.3 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C24 110.9(3) . . ?
C18 C22 C23 111.6(3) . . ?
C24 C22 C23 109.2(3) . . ?
C18 C22 H22A 108.4 . . ?
C24 C22 H22A 108.4 . . ?
C23 C22 H22A 108.4 . . ?
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 121.6(2) . . ?
C30 C25 N2 119.8(2) . . ?
C26 C25 N2 118.5(2) . . ?
C27 C26 C25 117.8(3) . . ?
C27 C26 C31 119.8(3) . . ?
C25 C26 C31 122.4(2) . . ?
C28 C27 C26 121.4(3) . . ?
C28 C27 H27A 119.3 . . ?
C26 C27 H27A 119.3 . . ?
C29 C28 C27 119.8(3) . . ?
C29 C28 H28A 120.1 . . ?
C27 C28 H28A 120.1 . . ?
C28 C29 C30 121.4(3) . . ?
C28 C29 H29A 119.3 . . ?
C30 C29 H29A 119.3 . . ?
C25 C30 C29 117.8(2) . . ?
C25 C30 C34' 123.8(3) . . ?
C29 C30 C34' 118.1(4) . . ?
C25 C30 C34 117.7(5) . . ?
C29 C30 C34 123.0(5) . . ?
C32 C31 C33' 128.0(6) . . ?
C32 C31 C26 109.9(3) . . ?
C33' C31 C26 118.5(6) . . ?
C32 C31 C33 107.5(3) . . ?
C26 C31 C33 110.5(3) . . ?
C32 C31 H31A 109.6 . . ?
C26 C31 H31A 109.6 . . ?
C33 C31 H31A 109.6 . . ?
C32 C31 H31B 96.2 . . ?
C33' C31 H31B 96.2 . . ?
C26 C31 H31B 96.2 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C33' H33D 109.5 . . ?
C31 C33' H33E 109.5 . . ?
H33D C33' H33E 109.5 . . ?
C31 C33' H33F 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
C35 C34 C36 110.7(10) . . ?
C35 C34 C30 100.6(6) . . ?
C36 C34 C30 117.7(10) . . ?
C35 C34 H34A 109.1 . . ?
C36 C34 H34A 109.1 . . ?
C30 C34 H34A 109.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35' C34' C30 116.1(5) . . ?
C35' C34' C36' 109.6(7) . . ?
C30 C34' C36' 106.7(6) . . ?
C35' C34' H34B 108.1 . . ?
C30 C34' H34B 108.1 . . ?
C36' C34' H34B 108.1 . . ?
C34' C35' H35D 109.5 . . ?
C34' C35' H35E 109.5 . . ?
H35D C35' H35E 109.5 . . ?
C34' C35' H35F 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
C34' C36' H36D 109.5 . . ?
C34' C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
C34' C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
N3 C37 C38 117.5(2) . . ?
N3 C37 C41 134.1(2) . . ?
C38 C37 C41 108.1(2) . . ?
N4 C38 C37 116.9(2) . . ?
N4 C38 C39 134.8(2) . . ?
C37 C38 C39 108.1(2) . . ?
C48 C39 C40 119.3(3) . . ?
C48 C39 C38 135.6(3) . . ?
C40 C39 C38 105.0(2) . . ?
C45 C40 C41 124.1(3) . . ?
C45 C40 C39 123.2(3) . . ?
C41 C40 C39 112.6(2) . . ?
C42 C41 C40 118.9(3) . . ?
C42 C41 C37 135.0(3) . . ?
C40 C41 C37 106.1(2) . . ?
C41 C42 C43 118.1(3) . . ?
C41 C42 H42A 120.9 . . ?
C43 C42 H42A 120.9 . . ?
C44 C43 C42 122.2(3) . . ?
C44 C43 H43A 118.9 . . ?
C42 C43 H43A 118.9 . . ?
C43 C44 C45 121.0(3) . . ?
C43 C44 H44A 119.5 . . ?
C45 C44 H44A 119.5 . . ?
C40 C45 C46 116.3(3) . . ?
C40 C45 C44 115.6(3) . . ?
C46 C45 C44 128.1(3) . . ?
C47 C46 C45 120.6(3) . . ?
C47 C46 H46A 119.7 . . ?
C45 C46 H46A 119.7 . . ?
C46 C47 C48 122.4(3) . . ?
C46 C47 H47A 118.8 . . ?
C48 C47 H47A 118.8 . . ?
C39 C48 C47 118.1(3) . . ?
C39 C48 H48A 121.0 . . ?
C47 C48 H48A 121.0 . . ?
C54 C49 C50 122.1(3) . . ?
C54 C49 N3 120.0(4) . . ?
C50 C49 N3 117.9(3) . . ?
C51 C50 C49 117.4(3) . . ?
C51 C50 C55 118.2(4) . . ?
C49 C50 C55 124.3(3) . . ?
C52 C51 C50 120.5(4) . . ?
C52 C51 H51A 119.8 . . ?
C50 C51 H51A 119.8 . . ?
C53 C52 C51 120.6(3) . . ?
C53 C52 H52A 119.7 . . ?
C51 C52 H52A 119.7 . . ?
C52 C53 C54 121.8(4) . . ?
C52 C53 H53A 119.1 . . ?
C54 C53 H53A 119.1 . . ?
C53 C54 C49 117.6(4) . . ?
C53 C54 C58 120.0(3) . . ?
C49 C54 C58 122.4(3) . . ?
C50 C55 C56 110.0(3) . . ?
C50 C55 C57 113.6(3) . . ?
C56 C55 C57 111.5(4) . . ?
C50 C55 H55A 107.1 . . ?
C56 C55 H55A 107.1 . . ?
C57 C55 H55A 107.1 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 C60 111.3(4) . . ?
C54 C58 C59 113.4(3) . . ?
C60 C58 C59 108.0(4) . . ?
C54 C58 H58A 108.0 . . ?
C60 C58 H58A 108.0 . . ?
C59 C58 H58A 108.0 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 121.8(2) . . ?
C62 C61 N4 118.7(2) . . ?
C66 C61 N4 119.6(3) . . ?
C61 C62 C63 118.3(3) . . ?
C61 C62 C67 122.4(3) . . ?
C63 C62 C67 119.3(3) . . ?
C64 C63 C62 121.4(3) . . ?
C64 C63 H63A 119.3 . . ?
C62 C63 H63A 119.3 . . ?
C63 C64 C65 119.5(3) . . ?
C63 C64 H64A 120.3 . . ?
C65 C64 H64A 120.3 . . ?
C64 C65 C66 121.4(3) . . ?
C64 C65 H65A 119.3 . . ?
C66 C65 H65A 119.3 . . ?
C65 C66 C61 117.6(3) . . ?
C65 C66 C70 120.2(2) . . ?
C61 C66 C70 122.2(2) . . ?
C68 C67 C62 112.2(3) . . ?
C68 C67 C69 111.1(3) . . ?
C62 C67 C69 110.5(3) . . ?
C68 C67 H67A 107.6 . . ?
C62 C67 H67A 107.6 . . ?
C69 C67 H67A 107.6 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C70 C71 113.2(3) . . ?
C66 C70 C72 111.5(3) . . ?
C71 C70 C72 109.7(3) . . ?
C66 C70 H70A 107.4 . . ?
C71 C70 H70A 107.4 . . ?
C72 C70 H70A 107.4 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N6 C73 O2 123.0(5) . . ?
N6 C73 N5 120.6(5) . . ?
O2 C73 N5 116.3(4) . . ?
N5 C74 C75 114.0(4) . . ?
N5 C74 C79 112.2(4) . . ?
C75 C74 C79 109.0(4) . . ?
N5 C74 H74A 107.1 . . ?
C75 C74 H74A 107.1 . . ?
C79 C74 H74A 107.1 . . ?
C74 C75 C76 110.2(4) . . ?
C74 C75 H75A 109.6 . . ?
C76 C75 H75A 109.6 . . ?
C74 C75 H75B 109.6 . . ?
C76 C75 H75B 109.6 . . ?
H75A C75 H75B 108.1 . . ?
C77 C76 C75 112.1(4) . . ?
C77 C76 H76A 109.2 . . ?
C75 C76 H76A 109.2 . . ?
C77 C76 H76B 109.2 . . ?
C75 C76 H76B 109.2 . . ?
H76A C76 H76B 107.9 . . ?
C76 C77 C78 110.9(4) . . ?
C76 C77 H77A 109.5 . . ?
C78 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C78 C77 H77B 109.5 . . ?
H77A C77 H77B 108.1 . . ?
C79 C78 C77 110.0(5) . . ?
C79 C78 H78A 109.7 . . ?
C77 C78 H78A 109.7 . . ?
C79 C78 H78B 109.7 . . ?
C77 C78 H78B 109.7 . . ?
H78A C78 H78B 108.2 . . ?
C78 C79 C74 111.2(5) . . ?
C78 C79 H79A 109.4 . . ?
C74 C79 H79A 109.4 . . ?
C78 C79 H79B 109.4 . . ?
C74 C79 H79B 109.4 . . ?
H79A C79 H79B 108.0 . . ?
N6 C80 C81 108.7(4) . . ?
N6 C80 C85 112.5(4) . . ?
C81 C80 C85 109.8(4) . . ?
N6 C80 H80A 108.6 . . ?
C81 C80 H80A 108.6 . . ?
C85 C80 H80A 108.6 . . ?
C82 C81 C80 112.8(4) . . ?
C82 C81 H81A 109.0 . . ?
C80 C81 H81A 109.0 . . ?
C82 C81 H81B 109.0 . . ?
C80 C81 H81B 109.0 . . ?
H81A C81 H81B 107.8 . . ?
C83 C82 C81 111.6(4) . . ?
C83 C82 H82A 109.3 . . ?
C81 C82 H82A 109.3 . . ?
C83 C82 H82B 109.3 . . ?
C81 C82 H82B 109.3 . . ?
H82A C82 H82B 108.0 . . ?
C82 C83 C84 110.4(4) . . ?
C82 C83 H83A 109.6 . . ?
C84 C83 H83A 109.6 . . ?
C82 C83 H83B 109.6 . . ?
C84 C83 H83B 109.6 . . ?
H83A C83 H83B 108.1 . . ?
C85 C84 C83 112.5(4) . . ?
C85 C84 H84A 109.1 . . ?
C83 C84 H84A 109.1 . . ?
C85 C84 H84B 109.1 . . ?
C83 C84 H84B 109.1 . . ?
H84A C84 H84B 107.8 . . ?
C84 C85 C80 112.7(4) . . ?
C84 C85 H85A 109.0 . . ?
C80 C85 H85A 109.0 . . ?
C84 C85 H85B 109.0 . . ?
C80 C85 H85B 109.0 . . ?
H85A C85 H85B 107.8 . . ?
N6' C73' O2' 118.4(7) . . ?
N6' C73' N5' 123.8(8) . . ?
O2' C73' N5' 117.6(6) . . ?
N5' C74' C75' 114.2(5) . . ?
N5' C74' C79' 113.2(5) . . ?
C75' C74' C79' 108.5(5) . . ?
N5' C74' H74B 106.8 . . ?
C75' C74' H74B 106.8 . . ?
C79' C74' H74B 106.8 . . ?
C74' C75' C76' 112.6(6) . . ?
C74' C75' H75C 109.1 . . ?
C76' C75' H75C 109.1 . . ?
C74' C75' H75D 109.1 . . ?
C76' C75' H75D 109.1 . . ?
H75C C75' H75D 107.8 . . ?
C75' C76' C77' 109.5(6) . . ?
C75' C76' H76C 109.8 . . ?
C77' C76' H76C 109.8 . . ?
C75' C76' H76D 109.8 . . ?
C77' C76' H76D 109.8 . . ?
H76C C76' H76D 108.2 . . ?
C76' C77' C78' 111.8(6) . . ?
C76' C77' H77C 109.3 . . ?
C78' C77' H77C 109.3 . . ?
C76' C77' H77D 109.3 . . ?
C78' C77' H77D 109.3 . . ?
H77C C77' H77D 107.9 . . ?
C79' C78' C77' 112.1(5) . . ?
C79' C78' H78C 109.2 . . ?
C77' C78' H78C 109.2 . . ?
C79' C78' H78D 109.2 . . ?
C77' C78' H78D 109.2 . . ?
H78C C78' H78D 107.9 . . ?
C78' C79' C74' 109.4(5) . . ?
C78' C79' H79C 109.8 . . ?
C74' C79' H79C 109.8 . . ?
C78' C79' H79D 109.8 . . ?
C74' C79' H79D 109.8 . . ?
H79C C79' H79D 108.2 . . ?
N6' C80' C81' 113.3(7) . . ?
N6' C80' C85' 110.4(6) . . ?
C81' C80' C85' 109.8(7) . . ?
N6' C80' H80B 107.7 . . ?
C81' C80' H80B 107.7 . . ?
C85' C80' H80B 107.7 . . ?
C80' C81' C82' 114.8(9) . . ?
C80' C81' H81C 108.6 . . ?
C82' C81' H81C 108.6 . . ?
C80' C81' H81D 108.6 . . ?
C82' C81' H81D 108.6 . . ?
H81C C81' H81D 107.5 . . ?
C81' C82' C83' 109.7(9) . . ?
C81' C82' H82C 109.7 . . ?
C83' C82' H82C 109.7 . . ?
C81' C82' H82D 109.7 . . ?
C83' C82' H82D 109.7 . . ?
H82C C82' H82D 108.2 . . ?
C84' C83' C82' 109.2(10) . . ?
C84' C83' H83C 109.8 . . ?
C82' C83' H83C 109.8 . . ?
C84' C83' H83D 109.8 . . ?
C82' C83' H83D 109.8 . . ?
H83C C83' H83D 108.3 . . ?
C83' C84' C85' 109.4(7) . . ?
C83' C84' H84C 109.8 . . ?
C85' C84' H84C 109.8 . . ?
C83' C84' H84D 109.8 . . ?
C85' C84' H84D 109.8 . . ?
H84C C84' H84D 108.2 . . ?
C84' C85' C80' 113.3(8) . . ?
C84' C85' H85C 108.9 . . ?
C80' C85' H85C 108.9 . . ?
C84' C85' H85D 108.9 . . ?
C80' C85' H85D 108.9 . . ?
H85C C85' H85D 107.7 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C1S C2S C3S 114.2(4) . . ?
C1S C2S H2SA 108.7 . . ?
C3S C2S H2SA 108.7 . . ?
C1S C2S H2SB 108.7 . . ?
C3S C2S H2SB 108.7 . . ?
H2SA C2S H2SB 107.6 . . ?
C4S C3S C2S 119.8(5) . . ?
C4S' C3S C2S 133.1(7) . . ?
C4S C3S H3SA 107.4 . . ?
C2S C3S H3SA 107.4 . . ?
C4S C3S H3SB 107.4 . . ?
C2S C3S H3SB 107.4 . . ?
H3SA C3S H3SB 106.9 . . ?
C4S' C3S H3SC 104.0 . . ?
C2S C3S H3SC 104.0 . . ?
C4S' C3S H3SD 104.0 . . ?
C2S C3S H3SD 104.0 . . ?
H3SC C3S H3SD 105.4 . . ?
C3S C4S C5S 116.9(4) . . ?
C3S C4S H4SA 108.1 . . ?
C5S C4S H4SA 108.1 . . ?
C3S C4S H4SB 108.1 . . ?
C5S C4S H4SB 108.1 . . ?
H4SA C4S H4SB 107.3 . . ?
C3S C4S' C5S 116.8(6) . . ?
C3S C4S' H4SC 108.1 . . ?
C5S C4S' H4SC 108.1 . . ?
C3S C4S' H4SD 108.1 . . ?
C5S C4S' H4SD 108.1 . . ?
H4SC C4S' H4SD 107.3 . . ?
C6S C5S C4S' 115.6(8) . . ?
C6S C5S C4S 116.4(4) . . ?
C6S C5S H5SA 108.2 . . ?
C4S C5S H5SA 108.2 . . ?
C6S C5S H5SB 108.2 . . ?
C4S C5S H5SB 108.2 . . ?
H5SA C5S H5SB 107.3 . . ?
C6S C5S H5SC 108.4 . . ?
C4S' C5S H5SC 108.4 . . ?
C6S C5S H5SD 108.4 . . ?
C4S' C5S H5SD 108.4 . . ?
H5SC C5S H5SD 107.4 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C8S C7S H7SA 109.5 . . ?
C8S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C8S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C9S C8S C7S 116.1(9) . . ?
C9S C8S H8SA 108.3 . . ?
C7S C8S H8SA 108.3 . . ?
C9S C8S H8SB 108.3 . . ?
C7S C8S H8SB 108.3 . . ?
H8SA C8S H8SB 107.4 . . ?
C10S C9S C8S 114.6(8) . . ?
C10S C9S H9SA 108.6 . . ?
C8S C9S H9SA 108.6 . . ?
C10S C9S H9SB 108.6 . . ?
C8S C9S H9SB 108.6 . . ?
H9SA C9S H9SB 107.6 . . ?
C9S C10S C11S 119.0(8) . . ?
C9S C10S H10B 107.6 . . ?
C11S C10S H10B 107.6 . . ?
C9S C10S H10E 107.6 . . ?
C11S C10S H10E 107.6 . . ?
H10B C10S H10E 107.0 . . ?
C10S C11S C12S 108.3(7) . . ?
C10S C11S H11B 110.0 . . ?
C12S C11S H11B 110.0 . . ?
C10S C11S H11C 110.0 . . ?
C12S C11S H11C 110.0 . . ?
H11B C11S H11C 108.4 . . ?
C11S C12S H12B 109.5 . . ?
C11S C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
C11S C12S H12D 109.5 . . ?
H12B C12S H12D 109.5 . . ?
H12C C12S H12D 109.5 . . ?
C8Q C7Q H7QA 109.5 . . ?
C8Q C7Q H7QB 109.5 . . ?
H7QA C7Q H7QB 109.5 . . ?
C8Q C7Q H7QC 109.5 . . ?
H7QA C7Q H7QC 109.5 . . ?
H7QB C7Q H7QC 109.5 . . ?
C7Q C8Q C9Q 103.4(18) . . ?
C7Q C8Q H8QA 111.1 . . ?
C9Q C8Q H8QA 111.1 . . ?
C7Q C8Q H8QB 111.1 . . ?
C9Q C8Q H8QB 111.1 . . ?
H8QA C8Q H8QB 109.0 . . ?
C8Q C9Q C10Q 117.1(16) . . ?
C8Q C9Q H9QA 108.0 . . ?
C10Q C9Q H9QA 108.0 . . ?
C8Q C9Q H9QB 108.0 . . ?
C10Q C9Q H9QB 108.0 . . ?
H9QA C9Q H9QB 107.3 . . ?
C11Q C10Q C9Q 118.5(17) . . ?
C11Q C10Q H10C 107.7 . . ?
C9Q C10Q H10C 107.7 . . ?
C11Q C10Q H10D 107.7 . . ?
C9Q C10Q H10D 107.7 . . ?
H10C C10Q H10D 107.1 . . ?
C12Q C11Q C10Q 117.4(16) . . ?
C12Q C11Q H11D 107.9 . . ?
C10Q C11Q H11D 107.9 . . ?
C12Q C11Q H11E 107.9 . . ?
C10Q C11Q H11E 107.9 . . ?
H11D C11Q H11E 107.2 . . ?
C11Q C12Q H12E 109.5 . . ?
C11Q C12Q H12F 109.5 . . ?
H12E C12Q H12F 109.5 . . ?
C11Q C12Q H12G 109.5 . . ?
H12E C12Q H12G 109.5 . . ?
H12F C12Q H12G 109.5 . . ?
C14S C13S H13A 109.5 . . ?
C14S C13S H13B 109.5 . . ?
H13A C13S H13B 109.5 . . ?
C14S C13S H13C 109.5 . . ?
H13A C13S H13C 109.5 . . ?
H13B C13S H13C 109.5 . . ?
C15S C14S C19S 120.0 . . ?
C15S C14S C13S 117.8(17) . . ?
C19S C14S C13S 118.3(18) . . ?
C14S C15S C16S 120.0 . . ?
C14S C15S H15B 120.0 . . ?
C16S C15S H15B 120.0 . . ?
C15S C16S C17S 120.0 . . ?
C15S C16S H16B 120.0 . . ?
C17S C16S H16B 120.0 . . ?
C16S C17S C18S 120.0 . . ?
C16S C17S H17B 120.0 . . ?
C18S C17S H17B 120.0 . . ?
C19S C18S C17S 120.0 . . ?
C19S C18S H18A 120.0 . . ?
C17S C18S H18A 120.0 . . ?
C18S C19S C14S 120.0 . . ?
C18S C19S H19B 120.0 . . ?
C14S C19S H19B 120.0 . . ?
C14Q C13Q H13D 109.5 . . ?
C14Q C13Q H13E 109.5 . . ?
H13D C13Q H13E 109.5 . . ?
C14Q C13Q H13F 109.5 . . ?
H13D C13Q H13F 109.5 . . ?
H13E C13Q H13F 109.5 . . ?
C15Q C14Q C13Q 150(3) . . ?
C15Q C14Q H14A 99.2 . . ?
C13Q C14Q H14A 99.2 . . ?
C15Q C14Q H14B 99.2 . . ?
C13Q C14Q H14B 99.2 . . ?
H14A C14Q H14B 104.0 . . ?
C16Q C15Q C14Q 91.4(10) . . ?
C16Q C15Q H15C 113.4 . . ?
C14Q C15Q H15C 113.4 . . ?
C16Q C15Q H15D 113.4 . . ?
C14Q C15Q H15D 113.4 . . ?
H15C C15Q H15D 110.7 . . ?
C17Q C16Q C15Q 113.9(13) . . ?
C17Q C16Q H16C 108.8 . . ?
C15Q C16Q H16C 108.8 . . ?
C17Q C16Q H16D 108.8 . . ?
C15Q C16Q H16D 108.8 . . ?
H16C C16Q H16D 107.7 . . ?
C18Q C17Q C16Q 162(2) . . ?
C18Q C17Q H17C 95.6 . . ?
C16Q C17Q H17C 95.6 . . ?
C18Q C17Q H17D 95.6 . . ?
C16Q C17Q H17D 95.6 . . ?
H17C C17Q H17D 103.3 . . ?
C17Q C18Q H18B 109.5 . . ?
C17Q C18Q H18C 109.5 . . ?
H18B C18Q H18C 109.5 . . ?
C17Q C18Q H18D 109.5 . . ?
H18B C18Q H18D 109.5 . . ?
H18C C18Q H18D 109.5 . . ?

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
O2 Al1 O1 Al2 -17.8(2) . . . . ?
N1 Al1 O1 Al2 -141.41(14) . . . . ?
N2 Al1 O1 Al2 114.72(13) . . . . ?
N5' Al1 O1 Al2 -6.8(2) . . . . ?
O2' Al2 O1 Al1 -21.5(3) . . . . ?
N3 Al2 O1 Al1 -142.59(15) . . . . ?
N4 Al2 O1 Al1 116.82(14) . . . . ?
N5 Al2 O1 Al1 -6.49(19) . . . . ?
O1 Al1 O2 C73 32.4(5) . . . . ?
N1 Al1 O2 C73 161.3(5) . . . . ?
N2 Al1 O2 C73 -105.0(5) . . . . ?
Al2 Al1 O2 C73 23.1(5) . . . . ?
O1 Al2 O2' C73' 44.8(7) . . . . ?
N3 Al2 O2' C73' 169.8(6) . . . . ?
N4 Al2 O2' C73' -95.6(6) . . . . ?
Al1 Al2 O2' C73' 33.8(6) . . . . ?
C13 N1 C1 C2 -158.3(3) . . . . ?
Al1 N1 C1 C2 9.7(3) . . . . ?
C13 N1 C1 C5 18.0(5) . . . . ?
Al1 N1 C1 C5 -174.0(3) . . . . ?
C25 N2 C2 C1 166.6(2) . . . . ?
Al1 N2 C2 C1 -9.1(3) . . . . ?
C25 N2 C2 C3 -9.3(4) . . . . ?
Al1 N2 C2 C3 175.1(3) . . . . ?
N1 C1 C2 N2 -0.4(4) . . . . ?
C5 C1 C2 N2 -177.5(2) . . . . ?
N1 C1 C2 C3 176.5(3) . . . . ?
C5 C1 C2 C3 -0.6(3) . . . . ?
N2 C2 C3 C12 -2.6(6) . . . . ?
C1 C2 C3 C12 -178.8(3) . . . . ?
N2 C2 C3 C4 177.4(3) . . . . ?
C1 C2 C3 C4 1.2(3) . . . . ?
C12 C3 C4 C9 -0.8(4) . . . . ?
C2 C3 C4 C9 179.2(3) . . . . ?
C12 C3 C4 C5 178.6(3) . . . . ?
C2 C3 C4 C5 -1.4(3) . . . . ?
C9 C4 C5 C6 0.2(4) . . . . ?
C3 C4 C5 C6 -179.2(3) . . . . ?
C9 C4 C5 C1 -179.6(3) . . . . ?
C3 C4 C5 C1 1.0(3) . . . . ?
N1 C1 C5 C6 3.6(6) . . . . ?
C2 C1 C5 C6 -179.9(4) . . . . ?
N1 C1 C5 C4 -176.7(3) . . . . ?
C2 C1 C5 C4 -0.2(3) . . . . ?
C4 C5 C6 C7 -0.9(5) . . . . ?
C1 C5 C6 C7 178.8(3) . . . . ?
C5 C6 C7 C8 0.7(5) . . . . ?
C6 C7 C8 C9 0.4(5) . . . . ?
C5 C4 C9 C10 179.4(3) . . . . ?
C3 C4 C9 C10 -1.2(4) . . . . ?
C5 C4 C9 C8 0.8(4) . . . . ?
C3 C4 C9 C8 -179.8(3) . . . . ?
C7 C8 C9 C4 -1.1(5) . . . . ?
C7 C8 C9 C10 -179.5(3) . . . . ?
C4 C9 C10 C11 2.1(5) . . . . ?
C8 C9 C10 C11 -179.5(3) . . . . ?
C9 C10 C11 C12 -1.0(6) . . . . ?
C4 C3 C12 C11 1.9(4) . . . . ?
C2 C3 C12 C11 -178.1(3) . . . . ?
C10 C11 C12 C3 -1.0(5) . . . . ?
C1 N1 C13 C18 -117.8(3) . . . . ?
Al1 N1 C13 C18 77.7(4) . . . . ?
C1 N1 C13 C14 63.7(4) . . . . ?
Al1 N1 C13 C14 -100.8(3) . . . . ?
C18 C13 C14 C15 2.4(4) . . . . ?
N1 C13 C14 C15 -179.0(3) . . . . ?
C18 C13 C14 C19 -174.8(3) . . . . ?
N1 C13 C14 C19 3.7(4) . . . . ?
C13 C14 C15 C16 -1.9(5) . . . . ?
C19 C14 C15 C16 175.5(3) . . . . ?
C14 C15 C16 C17 0.6(6) . . . . ?
C15 C16 C17 C18 0.3(6) . . . . ?
C16 C17 C18 C13 0.2(5) . . . . ?
C16 C17 C18 C22 177.9(3) . . . . ?
C14 C13 C18 C17 -1.6(4) . . . . ?
N1 C13 C18 C17 179.9(3) . . . . ?
C14 C13 C18 C22 -179.3(3) . . . . ?
N1 C13 C18 C22 2.2(4) . . . . ?
C15 C14 C19 C20 -72.6(4) . . . . ?
C13 C14 C19 C20 104.6(4) . . . . ?
C15 C14 C19 C21 53.2(4) . . . . ?
C13 C14 C19 C21 -129.6(3) . . . . ?
C17 C18 C22 C24 -68.2(4) . . . . ?
C13 C18 C22 C24 109.4(3) . . . . ?
C17 C18 C22 C23 53.8(4) . . . . ?
C13 C18 C22 C23 -128.6(3) . . . . ?
C2 N2 C25 C30 95.9(3) . . . . ?
Al1 N2 C25 C30 -89.9(3) . . . . ?
C2 N2 C25 C26 -81.1(3) . . . . ?
Al1 N2 C25 C26 93.0(3) . . . . ?
C30 C25 C26 C27 -1.7(5) . . . . ?
N2 C25 C26 C27 175.2(3) . . . . ?
C30 C25 C26 C31 177.7(3) . . . . ?
N2 C25 C26 C31 -5.3(4) . . . . ?
C25 C26 C27 C28 1.0(5) . . . . ?
C31 C26 C27 C28 -178.4(3) . . . . ?
C26 C27 C28 C29 0.0(6) . . . . ?
C27 C28 C29 C30 -0.4(6) . . . . ?
C26 C25 C30 C29 1.4(5) . . . . ?
N2 C25 C30 C29 -175.6(3) . . . . ?
C26 C25 C30 C34' -172.3(5) . . . . ?
N2 C25 C30 C34' 10.7(6) . . . . ?
C26 C25 C30 C34 167.9(5) . . . . ?
N2 C25 C30 C34 -9.0(6) . . . . ?
C28 C29 C30 C25 -0.3(6) . . . . ?
C28 C29 C30 C34' 173.8(5) . . . . ?
C28 C29 C30 C34 -166.1(6) . . . . ?
C27 C26 C31 C32 78.5(4) . . . . ?
C25 C26 C31 C32 -101.0(3) . . . . ?
C27 C26 C31 C33' -82.0(8) . . . . ?
C25 C26 C31 C33' 98.6(8) . . . . ?
C27 C26 C31 C33 -40.0(4) . . . . ?
C25 C26 C31 C33 140.5(4) . . . . ?
C25 C30 C34 C35 113.4(8) . . . . ?
C29 C30 C34 C35 -80.8(10) . . . . ?
C25 C30 C34 C36 -126.2(10) . . . . ?
C29 C30 C34 C36 39.6(13) . . . . ?
C25 C30 C34' C35' 132.1(6) . . . . ?
C29 C30 C34' C35' -41.6(9) . . . . ?
C25 C30 C34' C36' -105.4(7) . . . . ?
C29 C30 C34' C36' 80.9(9) . . . . ?
C49 N3 C37 C38 -156.4(3) . . . . ?
Al2 N3 C37 C38 8.2(4) . . . . ?
C49 N3 C37 C41 16.6(6) . . . . ?
Al2 N3 C37 C41 -178.7(3) . . . . ?
C61 N4 C38 C37 167.0(3) . . . . ?
Al2 N4 C38 C37 -5.0(3) . . . . ?
C61 N4 C38 C39 -7.0(5) . . . . ?
Al2 N4 C38 C39 -179.0(3) . . . . ?
N3 C37 C38 N4 -2.3(5) . . . . ?
C41 C37 C38 N4 -177.0(3) . . . . ?
N3 C37 C38 C39 173.3(3) . . . . ?
C41 C37 C38 C39 -1.5(4) . . . . ?
N4 C38 C39 C48 -2.6(6) . . . . ?
C37 C38 C39 C48 -177.0(3) . . . . ?
N4 C38 C39 C40 175.2(3) . . . . ?
C37 C38 C39 C40 0.8(3) . . . . ?
C48 C39 C40 C45 -1.0(4) . . . . ?
C38 C39 C40 C45 -179.2(3) . . . . ?
C48 C39 C40 C41 178.4(3) . . . . ?
C38 C39 C40 C41 0.2(3) . . . . ?
C45 C40 C41 C42 -0.7(5) . . . . ?
C39 C40 C41 C42 179.9(3) . . . . ?
C45 C40 C41 C37 178.3(3) . . . . ?
C39 C40 C41 C37 -1.1(4) . . . . ?
N3 C37 C41 C42 6.8(7) . . . . ?
C38 C37 C41 C42 -179.7(4) . . . . ?
N3 C37 C41 C40 -171.9(4) . . . . ?
C38 C37 C41 C40 1.6(4) . . . . ?
C40 C41 C42 C43 -0.3(5) . . . . ?
C37 C41 C42 C43 -178.9(3) . . . . ?
C41 C42 C43 C44 0.2(5) . . . . ?
C42 C43 C44 C45 1.0(5) . . . . ?
C41 C40 C45 C46 -178.3(3) . . . . ?
C39 C40 C45 C46 1.1(4) . . . . ?
C41 C40 C45 C44 1.8(4) . . . . ?
C39 C40 C45 C44 -178.9(3) . . . . ?
C43 C44 C45 C40 -1.9(4) . . . . ?
C43 C44 C45 C46 178.1(3) . . . . ?
C40 C45 C46 C47 -0.4(5) . . . . ?
C44 C45 C46 C47 179.6(3) . . . . ?
C45 C46 C47 C48 -0.4(5) . . . . ?
C40 C39 C48 C47 0.1(4) . . . . ?
C38 C39 C48 C47 177.7(3) . . . . ?
C46 C47 C48 C39 0.6(5) . . . . ?
C37 N3 C49 C54 -122.1(4) . . . . ?
Al2 N3 C49 C54 77.5(4) . . . . ?
C37 N3 C49 C50 58.8(4) . . . . ?
Al2 N3 C49 C50 -101.6(4) . . . . ?
C54 C49 C50 C51 2.2(4) . . . . ?
N3 C49 C50 C51 -178.8(3) . . . . ?
C54 C49 C50 C55 -172.7(3) . . . . ?
N3 C49 C50 C55 6.3(4) . . . . ?
C49 C50 C51 C52 0.0(5) . . . . ?
C55 C50 C51 C52 175.3(3) . . . . ?
C50 C51 C52 C53 -1.7(5) . . . . ?
C51 C52 C53 C54 1.1(6) . . . . ?
C52 C53 C54 C49 1.0(5) . . . . ?
C52 C53 C54 C58 178.5(3) . . . . ?
C50 C49 C54 C53 -2.7(5) . . . . ?
N3 C49 C54 C53 178.4(3) . . . . ?
C50 C49 C54 C58 179.9(3) . . . . ?
N3 C49 C54 C58 0.9(4) . . . . ?
C51 C50 C55 C56 -78.7(4) . . . . ?
C49 C50 C55 C56 96.2(4) . . . . ?
C51 C50 C55 C57 47.1(4) . . . . ?
C49 C50 C55 C57 -138.0(4) . . . . ?
C53 C54 C58 C60 -78.5(5) . . . . ?
C49 C54 C58 C60 98.9(4) . . . . ?
C53 C54 C58 C59 43.5(5) . . . . ?
C49 C54 C58 C59 -139.2(4) . . . . ?
C38 N4 C61 C62 -83.7(3) . . . . ?
Al2 N4 C61 C62 85.8(3) . . . . ?
C38 N4 C61 C66 95.7(3) . . . . ?
Al2 N4 C61 C66 -94.8(3) . . . . ?
C66 C61 C62 C63 -3.1(4) . . . . ?
N4 C61 C62 C63 176.3(3) . . . . ?
C66 C61 C62 C67 178.5(3) . . . . ?
N4 C61 C62 C67 -2.1(4) . . . . ?
C61 C62 C63 C64 0.7(5) . . . . ?
C67 C62 C63 C64 179.2(3) . . . . ?
C62 C63 C64 C65 1.2(5) . . . . ?
C63 C64 C65 C66 -0.8(5) . . . . ?
C64 C65 C66 C61 -1.4(4) . . . . ?
C64 C65 C66 C70 179.3(3) . . . . ?
C62 C61 C66 C65 3.4(4) . . . . ?
N4 C61 C66 C65 -176.0(2) . . . . ?
C62 C61 C66 C70 -177.3(3) . . . . ?
N4 C61 C66 C70 3.3(4) . . . . ?
C61 C62 C67 C68 -128.6(3) . . . . ?
C63 C62 C67 C68 53.0(4) . . . . ?
C61 C62 C67 C69 106.8(3) . . . . ?
C63 C62 C67 C69 -71.7(4) . . . . ?
C65 C66 C70 C71 -45.5(4) . . . . ?
C61 C66 C70 C71 135.3(3) . . . . ?
C65 C66 C70 C72 78.7(4) . . . . ?
C61 C66 C70 C72 -100.5(4) . . . . ?
C80 N6 C73 O2 2.9(7) . . . . ?
C80 N6 C73 N5 -176.0(4) . . . . ?
Al1 O2 C73 N6 176.1(4) . . . . ?
Al1 O2 C73 N5 -5.0(7) . . . . ?
C74 N5 C73 N6 -9.6(6) . . . . ?
Al2 N5 C73 N6 150.6(4) . . . . ?
C74 N5 C73 O2 171.5(4) . . . . ?
Al2 N5 C73 O2 -28.3(5) . . . . ?
C73 N5 C74 C75 162.8(4) . . . . ?
Al2 N5 C74 C75 5.4(5) . . . . ?
C73 N5 C74 C79 -72.7(5) . . . . ?
Al2 N5 C74 C79 129.9(4) . . . . ?
N5 C74 C75 C76 -176.2(4) . . . . ?
C79 C74 C75 C76 57.6(5) . . . . ?
C74 C75 C76 C77 -56.2(6) . . . . ?
C75 C76 C77 C78 54.8(7) . . . . ?
C76 C77 C78 C79 -55.5(7) . . . . ?
C77 C78 C79 C74 58.9(7) . . . . ?
N5 C74 C79 C78 172.7(4) . . . . ?
C75 C74 C79 C78 -60.0(6) . . . . ?
C73 N6 C80 C81 153.2(5) . . . . ?
C73 N6 C80 C85 -85.0(5) . . . . ?
N6 C80 C81 C82 177.8(4) . . . . ?
C85 C80 C81 C82 54.3(6) . . . . ?
C80 C81 C82 C83 -56.4(6) . . . . ?
C81 C82 C83 C84 54.6(6) . . . . ?
C82 C83 C84 C85 -53.5(7) . . . . ?
C83 C84 C85 C80 53.6(6) . . . . ?
N6 C80 C85 C84 -173.9(4) . . . . ?
C81 C80 C85 C84 -52.7(6) . . . . ?
C80' N6' C73' O2' 3.3(10) . . . . ?
C80' N6' C73' N5' -170.7(7) . . . . ?
Al2 O2' C73' N6' 164.7(6) . . . . ?
Al2 O2' C73' N5' -20.9(10) . . . . ?
C74' N5' C73' N6' -11.2(10) . . . . ?
Al1 N5' C73' N6' 154.9(6) . . . . ?
C74' N5' C73' O2' 174.7(6) . . . . ?
Al1 N5' C73' O2' -19.1(8) . . . . ?
C73' N5' C74' C75' -71.9(7) . . . . ?
Al1 N5' C74' C75' 124.6(6) . . . . ?
C73' N5' C74' C79' 163.3(5) . . . . ?
Al1 N5' C74' C79' -0.1(8) . . . . ?
N5' C74' C75' C76' 172.1(7) . . . . ?
C79' C74' C75' C76' -60.6(8) . . . . ?
C74' C75' C76' C77' 56.5(10) . . . . ?
C75' C76' C77' C78' -52.3(10) . . . . ?
C76' C77' C78' C79' 54.6(9) . . . . ?
C77' C78' C79' C74' -57.9(7) . . . . ?
N5' C74' C79' C78' -172.6(5) . . . . ?
C75' C74' C79' C78' 59.6(7) . . . . ?
C73' N6' C80' C81' -84.9(10) . . . . ?
C73' N6' C80' C85' 151.5(8) . . . . ?
N6' C80' C81' C82' -173.5(9) . . . . ?
C85' C80' C81' C82' -49.5(12) . . . . ?
C80' C81' C82' C83' 54.7(15) . . . . ?
C81' C82' C83' C84' -59.2(14) . . . . ?
C82' C83' C84' C85' 61.3(11) . . . . ?
C83' C84' C85' C80' -58.2(12) . . . . ?
N6' C80' C85' C84' 176.6(7) . . . . ?
C81' C80' C85' C84' 50.9(12) . . . . ?
C1S C2S C3S C4S 177.5(5) . . . . ?
C1S C2S C3S C4S' 119.2(10) . . . . ?
C2S C3S C4S C5S -167.0(5) . . . . ?
C2S C3S C4S' C5S 138.9(9) . . . . ?
C3S C4S' C5S C6S 59.2(15) . . . . ?
C3S C4S C5S C6S -56.6(7) . . . . ?
C7S C8S C9S C10S -170.2(11) . . . . ?
C8S C9S C10S C11S 175.6(9) . . . . ?
C9S C10S C11S C12S 164.8(9) . . . . ?
C7Q C8Q C9Q C10Q -151(2) . . . . ?
C8Q C9Q C10Q C11Q 174(2) . . . . ?
C9Q C10Q C11Q C12Q 166(2) . . . . ?
C19S C14S C15S C16S 0.0 . . . . ?
C13S C14S C15S C16S -158(2) . . . . ?
C14S C15S C16S C17S 0.0 . . . . ?
C15S C16S C17S C18S 0.0 . . . . ?
C16S C17S C18S C19S 0.0 . . . . ?
C17S C18S C19S C14S 0.0 . . . . ?
C15S C14S C19S C18S 0.0 . . . . ?
C13S C14S C19S C18S 157(2) . . . . ?
C13Q C14Q C15Q C16Q -115(4) . . . . ?
C14Q C15Q C16Q C17Q -149(3) . . . . ?
C15Q C16Q C17Q C18Q -31(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C79^a H79B^a N6^a 0.99 2.55 3.073(7) 112.8 . yes
C75'^b H75C^b N6'^b 0.99 2.52 3.040(11) 112.5 . yes

_refine_diff_density_max         0.901
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.073

