# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2260347'
loop_
_audit_author_name
_audit_author_address
'Alam Md. Akhtarul'
;Aliah University
India
;
_audit_update_record             
;
2023-06-13 deposited with the CCDC.	2023-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H26 N4 O4, C3 H7 N O, H2 O'
_chemical_formula_sum            'C39 H35 N5 O6'
_chemical_formula_weight         669.72

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   19.0312(6)
_cell_length_b                   15.6836(5)
_cell_length_c                   24.3420(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.365(3)
_cell_angle_gamma                90
_cell_volume                     6811.4(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4561
_cell_measurement_theta_min      2.1640
_cell_measurement_theta_max      28.0180

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             2816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_absorpt_coefficient_mu    0.090
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12675
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.181
_diffrn_reflns_theta_max         28.216
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7397
_reflns_number_gt                5349
_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 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0549P)²+5.6620P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7397
_refine_ls_number_parameters     461
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1553
_refine_ls_wR_factor_gt          0.1355
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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
O1 O 0.52314(8) 0.20690(11) 0.63296(6) 0.0357(4) Uani 1 1 d . . . . .
H1 H 0.488354 0.212441 0.600512 0.054 Uiso 1 1 calc R U . . .
O2 O 0.38217(9) 0.14449(10) 0.48426(6) 0.0355(4) Uani 1 1 d . . . . .
O3 O 0.25775(7) 0.41151(9) 0.43990(5) 0.0273(3) Uani 1 1 d . . . . .
O4 O 0.12177(9) 0.55303(11) 0.47496(6) 0.0381(4) Uani 1 1 d . . . . .
H4 H 0.154846 0.537421 0.461560 0.057 Uiso 1 1 calc R U . . .
N1 N 0.41081(9) 0.27853(12) 0.55661(6) 0.0270(4) Uani 1 1 d . . . . .
N2 N 0.35557(9) 0.28044(11) 0.50218(6) 0.0267(4) Uani 1 1 d . . . . .
H2N H 0.328273 0.326456 0.489525 0.032 Uiso 1 1 calc R U . . .
N3 N 0.26521(9) 0.53802(11) 0.39758(7) 0.0269(4) Uani 1 1 d . . . . .
H3N H 0.281820 0.568477 0.374286 0.032 Uiso 1 1 calc R U . . .
N4 N 0.21887(9) 0.57186(12) 0.42444(7) 0.0279(4) Uani 1 1 d . . . . .
C1 C 0.51996(11) 0.27117(15) 0.66885(8) 0.0294(5) Uani 1 1 d . . . . .
C2 C 0.57427(12) 0.26959(16) 0.72599(9) 0.0369(5) Uani 1 1 d . . . . .
H2 H 0.610584 0.225311 0.736800 0.044 Uiso 1 1 calc R U . . .
C3 C 0.57479(13) 0.33081(17) 0.76535(9) 0.0403(6) Uani 1 1 d . . . . .
H3 H 0.612016 0.329013 0.803355 0.048 Uiso 1 1 calc R U . . .
C4 C 0.52102(12) 0.39771(16) 0.75122(8) 0.0331(5) Uani 1 1 d . . . . .
C5 C 0.52218(13) 0.46302(18) 0.79145(9) 0.0438(6) Uani 1 1 d . . . . .
H5 H 0.559767 0.461964 0.829315 0.053 Uiso 1 1 calc R U . . .
C6 C 0.47098(13) 0.52758(17) 0.77758(9) 0.0416(6) Uani 1 1 d . . . . .
H6 H 0.473736 0.571751 0.804963 0.050 Uiso 1 1 calc R U . . .
C7 C 0.41406(12) 0.52780(16) 0.72218(9) 0.0347(5) Uani 1 1 d . . . . .
H7 H 0.377349 0.571664 0.712468 0.042 Uiso 1 1 calc R U . . .
C8 C 0.41101(11) 0.46532(14) 0.68202(8) 0.0284(5) Uani 1 1 d . . . . .
H8 H 0.371491 0.466132 0.645113 0.034 Uiso 1 1 calc R U . . .
C9 C 0.46528(10) 0.39969(14) 0.69420(8) 0.0257(4) Uani 1 1 d . . . . .
C10 C 0.46611(10) 0.33586(14) 0.65206(8) 0.0243(4) Uani 1 1 d . . . . .
C11 C 0.41069(11) 0.33709(14) 0.59306(8) 0.0255(4) Uani 1 1 d . . . . .
H11 H 0.374474 0.381430 0.581688 0.031 Uiso 1 1 calc R U . . .
C12 C 0.34447(11) 0.20928(14) 0.46865(8) 0.0262(4) Uani 1 1 d . . . . .
C13 C 0.27833(11) 0.21426(14) 0.41269(8) 0.0259(4) Uani 1 1 d . . . . .
C14 C 0.22055(12) 0.15654(15) 0.40655(9) 0.0320(5) Uani 1 1 d . . . . .
H14 H 0.224704 0.116812 0.436981 0.038 Uiso 1 1 calc R U . . .
C15 C 0.15709(12) 0.15641(16) 0.35656(9) 0.0358(5) Uani 1 1 d . . . . .
H15 H 0.117712 0.117092 0.352822 0.043 Uiso 1 1 calc R U . . .
C16 C 0.15136(12) 0.21383(16) 0.31214(9) 0.0366(6) Uani 1 1 d . . . . .
H16 H 0.107920 0.214078 0.277750 0.044 Uiso 1 1 calc R U . . .
C17 C 0.20911(11) 0.27120(16) 0.31773(8) 0.0318(5) Uani 1 1 d . . . . .
H17 H 0.204953 0.309876 0.286717 0.038 Uiso 1 1 calc R U . . .
C18 C 0.27312(11) 0.27298(14) 0.36813(8) 0.0254(4) Uani 1 1 d . . . . .
C19 C 0.33631(11) 0.33128(14) 0.36979(7) 0.0249(4) Uani 1 1 d . . . . .
C20 C 0.39303(12) 0.29812(16) 0.35206(8) 0.0331(5) Uani 1 1 d . . . . .
H20 H 0.391960 0.239376 0.342276 0.040 Uiso 1 1 calc R U . . .
C21 C 0.45088(12) 0.34874(17) 0.34835(9) 0.0382(6) Uani 1 1 d . . . . .
H21 H 0.489001 0.324773 0.336272 0.046 Uiso 1 1 calc R U . . .
C22 C 0.45277(13) 0.43412(17) 0.36231(10) 0.0411(6) Uani 1 1 d . . . . .
H22 H 0.492159 0.469104 0.359554 0.049 Uiso 1 1 calc R U . . .
C23 C 0.39767(12) 0.46912(16) 0.38030(9) 0.0364(5) Uani 1 1 d . . . . .
H23 H 0.399508 0.527993 0.389885 0.044 Uiso 1 1 calc R U . . .
C24 C 0.33911(11) 0.41835(14) 0.38448(8) 0.0261(4) Uani 1 1 d . . . . .
C25 C 0.28391(10) 0.45411(13) 0.40929(8) 0.0243(4) Uani 1 1 d . . . . .
C26 C 0.20735(11) 0.65305(14) 0.42113(8) 0.0278(5) Uani 1 1 d . . . . .
H26 H 0.231782 0.688210 0.401527 0.033 Uiso 1 1 calc R U . . .
C27 C 0.15687(11) 0.69049(15) 0.44751(8) 0.0274(5) Uani 1 1 d . . . . .
C28 C 0.14845(11) 0.78215(15) 0.44839(8) 0.0301(5) Uani 1 1 d . . . . .
C29 C 0.19134(12) 0.83966(15) 0.42794(8) 0.0330(5) Uani 1 1 d . . . . .
H29 H 0.226729 0.817934 0.411989 0.040 Uiso 1 1 calc R U . . .
C30 C 0.18256(14) 0.92621(16) 0.43082(9) 0.0404(6) Uani 1 1 d . . . . .
H30 H 0.212433 0.963365 0.417260 0.049 Uiso 1 1 calc R U . . .
C31 C 0.13040(15) 0.96076(17) 0.45338(9) 0.0461(6) Uani 1 1 d . . . . .
H31 H 0.124626 1.020777 0.454933 0.055 Uiso 1 1 calc R U . . .
C32 C 0.08815(15) 0.90731(18) 0.47301(9) 0.0460(7) Uani 1 1 d . . . . .
H32 H 0.052517 0.930813 0.488041 0.055 Uiso 1 1 calc R U . . .
C33 C 0.09572(12) 0.81708(17) 0.47171(8) 0.0369(6) Uani 1 1 d . . . . .
C34 C 0.05339(13) 0.76145(19) 0.49395(9) 0.0426(6) Uani 1 1 d . . . . .
H34 H 0.017237 0.784667 0.508556 0.051 Uiso 1 1 calc R U . . .
C35 C 0.06336(13) 0.67561(19) 0.49486(9) 0.0427(6) Uani 1 1 d . . . . .
H35 H 0.035145 0.639750 0.510884 0.051 Uiso 1 1 calc R U . . .
C36 C 0.11558(12) 0.63934(16) 0.47206(8) 0.0319(5) Uani 1 1 d . . . . .
N5 N 0.32145(14) 0.97023(16) 0.33742(10) 0.0530(6) Uani 1 1 d . . . . .
O6 O 0.26990(10) 0.83930(12) 0.31251(7) 0.0499(5) Uani 1 1 d . . . . .
C37 C 0.31900(15) 0.88715(19) 0.34431(10) 0.0451(6) Uani 1 1 d . . . . .
H37 H 0.357848 0.862030 0.376098 0.054 Uiso 1 1 calc R U . . .
C38 C 0.3839(2) 1.0204(3) 0.37603(16) 0.0878(12) Uani 1 1 d . . . . .
H38A H 0.365236 1.060232 0.398787 0.132 Uiso 1 1 calc R U . . .
H38B H 0.407367 1.052407 0.352429 0.132 Uiso 1 1 calc R U . . .
H38C H 0.420924 0.982149 0.402748 0.132 Uiso 1 1 calc R U . . .
C39 C 0.2640(2) 1.0133(2) 0.28990(15) 0.0787(10) Uani 1 1 d . . . . .
H39A H 0.281542 1.020782 0.256806 0.118 Uiso 1 1 calc R U . . .
H39B H 0.253688 1.069255 0.303358 0.118 Uiso 1 1 calc R U . . .
H39C H 0.218121 0.979025 0.277466 0.118 Uiso 1 1 calc R U . . .
O5 O 0.27353(12) 0.65955(13) 0.31276(8) 0.0553(5) Uani 1 1 d D . . . .
H5A H 0.2776(19) 0.7148(12) 0.3168(14) 0.083 Uiso 1 1 d D U . . .
H5B H 0.2665(19) 0.651(2) 0.2754(8) 0.083 Uiso 1 1 d D U . . .


_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
O1 C1 1.349(3) . ?
O1 H1 0.8400 . ?
O2 C12 1.226(2) . ?
O3 C25 1.228(2) . ?
O4 C36 1.358(3) . ?
O4 H4 0.8400 . ?
N1 C11 1.278(3) . ?
N1 N2 1.375(2) . ?
N2 C12 1.355(3) . ?
N2 H2N 0.8800 . ?
N3 C25 1.367(3) . ?
N3 N4 1.374(2) . ?
N3 H3N 0.8800 . ?
N4 C26 1.290(3) . ?
C1 C10 1.398(3) . ?
C1 C2 1.415(3) . ?
C2 C3 1.354(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.422(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.412(3) . ?
C4 C9 1.424(3) . ?
C5 C6 1.364(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.405(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.371(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.415(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.437(3) . ?
C10 C11 1.456(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.501(3) . ?
C13 C14 1.392(3) . ?
C13 C18 1.400(3) . ?
C14 C15 1.384(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.500(3) . ?
C19 C20 1.395(3) . ?
C19 C24 1.408(3) . ?
C20 C21 1.385(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.402(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.491(3) . ?
C26 C27 1.452(3) . ?
C26 H26 0.9500 . ?
C27 C36 1.395(3) . ?
C27 C28 1.448(3) . ?
C28 C29 1.418(3) . ?
C28 C33 1.423(3) . ?
C29 C30 1.372(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.400(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.358(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.424(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.417(4) . ?
C34 C35 1.359(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.415(3) . ?
C35 H35 0.9500 . ?
N5 C37 1.317(4) . ?
N5 C39 1.452(4) . ?
N5 C38 1.462(4) . ?
O6 C37 1.238(3) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O5 H5A 0.872(18) . ?
O5 H5B 0.883(17) . ?

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
C1 O1 H1 109.5 . . ?
C36 O4 H4 109.5 . . ?
C11 N1 N2 117.91(17) . . ?
C12 N2 N1 117.97(17) . . ?
C12 N2 H2N 121.0 . . ?
N1 N2 H2N 121.0 . . ?
C25 N3 N4 115.86(17) . . ?
C25 N3 H3N 122.1 . . ?
N4 N3 H3N 122.1 . . ?
C26 N4 N3 118.35(18) . . ?
O1 C1 C10 123.11(17) . . ?
O1 C1 C2 116.19(19) . . ?
C10 C1 C2 120.7(2) . . ?
C3 C2 C1 120.4(2) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 121.66(19) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 122.10(19) . . ?
C5 C4 C9 119.1(2) . . ?
C3 C4 C9 118.8(2) . . ?
C6 C5 C4 122.0(2) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C7 119.0(2) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C8 C7 C6 120.7(2) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 121.59(18) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C4 117.52(19) . . ?
C8 C9 C10 123.07(17) . . ?
C4 C9 C10 119.41(19) . . ?
C1 C10 C9 119.05(17) . . ?
C1 C10 C11 120.23(18) . . ?
C9 C10 C11 120.70(18) . . ?
N1 C11 C10 119.98(19) . . ?
N1 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
O2 C12 N2 122.97(18) . . ?
O2 C12 C13 122.70(19) . . ?
N2 C12 C13 114.17(18) . . ?
C14 C13 C18 120.30(18) . . ?
C14 C13 C12 116.45(18) . . ?
C18 C13 C12 123.25(18) . . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 119.6(2) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.06(19) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 121.2(2) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C13 118.19(19) . . ?
C17 C18 C19 118.82(17) . . ?
C13 C18 C19 122.70(17) . . ?
C20 C19 C24 118.37(19) . . ?
C20 C19 C18 117.6(2) . . ?
C24 C19 C18 123.86(18) . . ?
C21 C20 C19 121.6(2) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C22 C21 C20 119.6(2) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 120.4(2) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 120.5(2) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C19 119.55(19) . . ?
C23 C24 C25 120.4(2) . . ?
C19 C24 C25 119.85(18) . . ?
O3 C25 N3 121.27(19) . . ?
O3 C25 C24 122.18(19) . . ?
N3 C25 C24 116.52(17) . . ?
N4 C26 C27 119.7(2) . . ?
N4 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C36 C27 C28 118.90(19) . . ?
C36 C27 C26 121.0(2) . . ?
C28 C27 C26 120.11(19) . . ?
C29 C28 C33 117.8(2) . . ?
C29 C28 C27 123.12(19) . . ?
C33 C28 C27 119.0(2) . . ?
C30 C29 C28 121.1(2) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C29 C30 C31 121.2(3) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C32 C31 C30 119.1(2) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C31 C32 C33 121.9(2) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C34 C33 C28 119.3(2) . . ?
C34 C33 C32 121.9(2) . . ?
C28 C33 C32 118.8(2) . . ?
C35 C34 C33 121.4(2) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C36 120.3(2) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
O4 C36 C27 123.0(2) . . ?
O4 C36 C35 116.1(2) . . ?
C27 C36 C35 120.9(2) . . ?
C37 N5 C39 120.8(3) . . ?
C37 N5 C38 120.5(3) . . ?
C39 N5 C38 118.7(3) . . ?
O6 C37 N5 125.0(3) . . ?
O6 C37 H37 117.5 . . ?
N5 C37 H37 117.5 . . ?
N5 C38 H38A 109.5 . . ?
N5 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N5 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N5 C39 H39A 109.5 . . ?
N5 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N5 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
H5A O5 H5B 104(3) . . ?

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
C11 N1 N2 C12 -164.84(18) . . . . ?
C25 N3 N4 C26 171.11(17) . . . . ?
O1 C1 C2 C3 -179.1(2) . . . . ?
C10 C1 C2 C3 0.1(3) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C2 C3 C4 C5 -178.4(2) . . . . ?
C2 C3 C4 C9 0.2(4) . . . . ?
C3 C4 C5 C6 179.3(2) . . . . ?
C9 C4 C5 C6 0.7(4) . . . . ?
C4 C5 C6 C7 1.8(4) . . . . ?
C5 C6 C7 C8 -1.6(4) . . . . ?
C6 C7 C8 C9 -1.2(3) . . . . ?
C7 C8 C9 C4 3.7(3) . . . . ?
C7 C8 C9 C10 -176.6(2) . . . . ?
C5 C4 C9 C8 -3.4(3) . . . . ?
C3 C4 C9 C8 177.9(2) . . . . ?
C5 C4 C9 C10 176.8(2) . . . . ?
C3 C4 C9 C10 -1.8(3) . . . . ?
O1 C1 C10 C9 177.41(19) . . . . ?
C2 C1 C10 C9 -1.7(3) . . . . ?
O1 C1 C10 C11 -1.2(3) . . . . ?
C2 C1 C10 C11 179.71(19) . . . . ?
C8 C9 C10 C1 -177.18(19) . . . . ?
C4 C9 C10 C1 2.5(3) . . . . ?
C8 C9 C10 C11 1.4(3) . . . . ?
C4 C9 C10 C11 -178.88(18) . . . . ?
N2 N1 C11 C10 177.44(17) . . . . ?
C1 C10 C11 N1 0.6(3) . . . . ?
C9 C10 C11 N1 -177.99(19) . . . . ?
N1 N2 C12 O2 -1.3(3) . . . . ?
N1 N2 C12 C13 174.27(16) . . . . ?
O2 C12 C13 C14 58.7(3) . . . . ?
N2 C12 C13 C14 -116.9(2) . . . . ?
O2 C12 C13 C18 -121.3(2) . . . . ?
N2 C12 C13 C18 63.1(2) . . . . ?
C18 C13 C14 C15 -0.2(3) . . . . ?
C12 C13 C14 C15 179.77(19) . . . . ?
C13 C14 C15 C16 0.5(3) . . . . ?
C14 C15 C16 C17 0.1(3) . . . . ?
C15 C16 C17 C18 -0.9(3) . . . . ?
C16 C17 C18 C13 1.1(3) . . . . ?
C16 C17 C18 C19 175.1(2) . . . . ?
C14 C13 C18 C17 -0.6(3) . . . . ?
C12 C13 C18 C17 179.45(18) . . . . ?
C14 C13 C18 C19 -174.30(19) . . . . ?
C12 C13 C18 C19 5.7(3) . . . . ?
C17 C18 C19 C20 -92.2(2) . . . . ?
C13 C18 C19 C20 81.5(2) . . . . ?
C17 C18 C19 C24 83.6(2) . . . . ?
C13 C18 C19 C24 -102.7(2) . . . . ?
C24 C19 C20 C21 -0.4(3) . . . . ?
C18 C19 C20 C21 175.56(18) . . . . ?
C19 C20 C21 C22 -0.2(3) . . . . ?
C20 C21 C22 C23 0.4(3) . . . . ?
C21 C22 C23 C24 -0.1(3) . . . . ?
C22 C23 C24 C19 -0.5(3) . . . . ?
C22 C23 C24 C25 174.12(19) . . . . ?
C20 C19 C24 C23 0.7(3) . . . . ?
C18 C19 C24 C23 -174.97(17) . . . . ?
C20 C19 C24 C25 -173.90(16) . . . . ?
C18 C19 C24 C25 10.4(3) . . . . ?
N4 N3 C25 O3 3.1(3) . . . . ?
N4 N3 C25 C24 -175.12(15) . . . . ?
C23 C24 C25 O3 -143.15(19) . . . . ?
C19 C24 C25 O3 31.4(3) . . . . ?
C23 C24 C25 N3 35.1(2) . . . . ?
C19 C24 C25 N3 -150.34(17) . . . . ?
N3 N4 C26 C27 178.12(16) . . . . ?
N4 C26 C27 C36 -5.5(3) . . . . ?
N4 C26 C27 C28 174.76(17) . . . . ?
C36 C27 C28 C29 175.90(17) . . . . ?
C26 C27 C28 C29 -4.4(3) . . . . ?
C36 C27 C28 C33 -3.0(3) . . . . ?
C26 C27 C28 C33 176.72(17) . . . . ?
C33 C28 C29 C30 0.3(3) . . . . ?
C27 C28 C29 C30 -178.56(18) . . . . ?
C28 C29 C30 C31 -0.8(3) . . . . ?
C29 C30 C31 C32 0.4(3) . . . . ?
C30 C31 C32 C33 0.5(3) . . . . ?
C29 C28 C33 C34 -178.33(18) . . . . ?
C27 C28 C33 C34 0.6(3) . . . . ?
C29 C28 C33 C32 0.5(3) . . . . ?
C27 C28 C33 C32 179.39(17) . . . . ?
C31 C32 C33 C34 177.9(2) . . . . ?
C31 C32 C33 C28 -0.9(3) . . . . ?
C28 C33 C34 C35 1.7(3) . . . . ?
C32 C33 C34 C35 -177.1(2) . . . . ?
C33 C34 C35 C36 -1.5(3) . . . . ?
C28 C27 C36 O4 -177.73(17) . . . . ?
C26 C27 C36 O4 2.6(3) . . . . ?
C28 C27 C36 C35 3.2(3) . . . . ?
C26 C27 C36 C35 -176.51(18) . . . . ?
C34 C35 C36 O4 179.90(19) . . . . ?
C34 C35 C36 C27 -1.0(3) . . . . ?
C39 N5 C37 O6 0.1(4) . . . . ?
C38 N5 C37 O6 -177.3(2) . . . . ?

_refine_diff_density_max         0.302
_refine_diff_density_min         -0.239
_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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2260348'
loop_
_audit_author_name
_audit_author_address
'Alam Md. Akhtarul'
;Aliah University
India
;
_audit_update_record             
;
2023-06-13 deposited with the CCDC.	2023-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C81 H66 Al2 N11 Na O11, C3 H7 N O, 2(H2 O)'
_chemical_formula_sum            'C84 H77 Al2 N12 Na O14'
_chemical_formula_weight         1555.52

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'
Na Na 0.0362 0.0249 '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                   14.5165(4)
_cell_length_b                   16.0763(5)
_cell_length_c                   18.1614(5)
_cell_angle_alpha                81.9980(10)
_cell_angle_beta                 69.6640(10)
_cell_angle_gamma                75.2180(10)
_cell_volume                     3836.68(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    8305
_cell_measurement_theta_min      1.98
_cell_measurement_theta_max      24.67

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             1628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.119
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD DIFFRACTOMETER'
_diffrn_measurement_method       'OMEGA-PHI SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            117151
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.727
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14556
_reflns_number_gt                10229
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0863P)²+6.3400P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14556
_refine_ls_number_parameters     998
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0837
_refine_ls_wR_factor_ref         0.2233
_refine_ls_wR_factor_gt          0.1996
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.070
_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 0.64179(8) 0.28316(7) 0.62859(6) 0.0304(3) Uani 1 1 d . . . . .
Al2 Al 0.72833(8) 0.33691(7) 0.90888(7) 0.0327(3) Uani 1 1 d . . . . .
O1 O 0.68225(19) 0.30447(16) 0.51871(14) 0.0387(6) Uani 1 1 d . . . . .
O2 O 0.62327(19) 0.23209(16) 0.73234(14) 0.0370(6) Uani 1 1 d . . . . .
O3 O 0.63160(18) 0.27342(15) 0.90542(15) 0.0347(6) Uani 1 1 d . . . . .
O4 O 0.79100(19) 0.41857(16) 0.91827(17) 0.0420(6) Uani 1 1 d . . . . .
O5 O 0.53835(18) 0.24209(17) 0.61902(16) 0.0405(6) Uani 1 1 d . . . . .
O6 O 0.72469(18) 0.35142(16) 0.63742(15) 0.0378(6) Uani 1 1 d . . . . .
O7 O 0.78032(19) 0.34559(16) 0.79865(15) 0.0386(6) Uani 1 1 d . . . . .
O8 O 0.6955(2) 0.31059(16) 1.01576(15) 0.0412(6) Uani 1 1 d . . . . .
N1 N 0.7522(2) 0.17798(19) 0.60884(17) 0.0341(7) Uani 1 1 d . . . . .
N2 N 0.7545(2) 0.1223(2) 0.67485(18) 0.0401(8) Uani 1 1 d . . . . .
N3 N 0.5306(2) 0.40210(19) 0.90274(19) 0.0368(7) Uani 1 1 d . . . . .
H3N H 0.481669 0.444720 0.894383 0.044 Uiso 1 1 d R U . . .
N4 N 0.6090(2) 0.43174(18) 0.90930(18) 0.0329(7) Uani 1 1 d . . . . .
N5 N 0.5396(2) 0.38851(19) 0.67191(17) 0.0331(7) Uani 1 1 d . . . . .
N6 N 0.5796(2) 0.45180(19) 0.68833(19) 0.0380(7) Uani 1 1 d . . . . .
N7 N 0.8973(2) 0.2229(2) 0.81203(19) 0.0404(8) Uani 1 1 d . . . . .
N8 N 0.8350(2) 0.23178(19) 0.89011(18) 0.0345(7) Uani 1 1 d . . . . .
C1 C 0.7728(3) 0.2840(2) 0.4657(2) 0.0361(8) Uani 1 1 d . . . . .
C2 C 0.7941(4) 0.3362(3) 0.3948(2) 0.0503(11) Uani 1 1 d . . . . .
H2 H 0.745130 0.383775 0.387657 0.060 Uiso 1 1 calc R U . . .
C3 C 0.8846(4) 0.3180(3) 0.3372(2) 0.0528(11) Uani 1 1 d . . . . .
H3 H 0.896860 0.354522 0.292177 0.063 Uiso 1 1 calc R U . . .
C4 C 0.9605(3) 0.2455(3) 0.3435(2) 0.0459(10) Uani 1 1 d . . . . .
C5 C 1.0550(4) 0.2250(3) 0.2828(3) 0.0566(12) Uani 1 1 d . . . . .
H5 H 1.067697 0.260882 0.237309 0.068 Uiso 1 1 calc R U . . .
C6 C 1.1266(4) 0.1549(3) 0.2893(3) 0.0618(13) Uani 1 1 d . . . . .
H6 H 1.187971 0.143366 0.249011 0.074 Uiso 1 1 calc R U . . .
C7 C 1.1086(4) 0.0999(3) 0.3565(3) 0.0614(13) Uani 1 1 d . . . . .
H7 H 1.157524 0.050889 0.360488 0.074 Uiso 1 1 calc R U . . .
C8 C 1.0192(3) 0.1175(3) 0.4166(3) 0.0523(11) Uani 1 1 d . . . . .
H8 H 1.008880 0.080428 0.461422 0.063 Uiso 1 1 calc R U . . .
C9 C 0.9420(3) 0.1903(2) 0.4125(2) 0.0413(9) Uani 1 1 d . . . . .
C10 C 0.8463(3) 0.2121(2) 0.4751(2) 0.0362(8) Uani 1 1 d . . . . .
C11 C 0.8299(3) 0.1598(2) 0.5471(2) 0.0379(9) Uani 1 1 d . . . . .
H11 H 0.878262 0.109763 0.549417 0.045 Uiso 1 1 calc R U . . .
C12 C 0.6845(3) 0.1587(2) 0.7366(2) 0.0324(8) Uani 1 1 d . . . . .
C13 C 0.6780(3) 0.1113(2) 0.8137(2) 0.0328(8) Uani 1 1 d . . . . .
C14 C 0.7631(3) 0.0492(2) 0.8197(2) 0.0410(9) Uani 1 1 d . . . . .
H14 H 0.820924 0.039842 0.775899 0.049 Uiso 1 1 calc R U . . .
C15 C 0.7632(3) 0.0020(3) 0.8887(3) 0.0481(10) Uani 1 1 d . . . . .
H15 H 0.820665 -0.038211 0.891732 0.058 Uiso 1 1 calc R U . . .
C16 C 0.6772(4) 0.0148(3) 0.9536(3) 0.0497(11) Uani 1 1 d . . . . .
H16 H 0.676344 -0.017108 1.000578 0.060 Uiso 1 1 calc R U . . .
C17 C 0.5924(3) 0.0752(2) 0.9486(2) 0.0432(10) Uani 1 1 d . . . . .
H17 H 0.534264 0.082468 0.992241 0.052 Uiso 1 1 calc R U . . .
C18 C 0.5917(3) 0.1255(2) 0.8797(2) 0.0337(8) Uani 1 1 d . . . . .
C19 C 0.4945(3) 0.1875(2) 0.8801(2) 0.0348(8) Uani 1 1 d . . . . .
C20 C 0.4199(3) 0.1541(3) 0.8724(2) 0.0463(10) Uani 1 1 d . . . . .
H20 H 0.433764 0.095903 0.863597 0.056 Uiso 1 1 calc R U . . .
C21 C 0.3259(3) 0.2036(3) 0.8772(3) 0.0545(12) Uani 1 1 d . . . . .
H21 H 0.277788 0.179034 0.870849 0.065 Uiso 1 1 calc R U . . .
C22 C 0.3029(3) 0.2898(3) 0.8914(2) 0.0473(10) Uani 1 1 d . . . . .
H22 H 0.239048 0.323429 0.895603 0.057 Uiso 1 1 calc R U . . .
C23 C 0.3760(3) 0.3258(3) 0.8995(2) 0.0392(9) Uani 1 1 d . . . . .
H23 H 0.360651 0.383933 0.908985 0.047 Uiso 1 1 calc R U . . .
C24 C 0.4721(3) 0.2761(2) 0.8935(2) 0.0320(8) Uani 1 1 d . . . . .
C25 C 0.5487(3) 0.3162(2) 0.9005(2) 0.0314(8) Uani 1 1 d . . . . .
C26 C 0.6010(3) 0.5142(2) 0.9053(2) 0.0345(8) Uani 1 1 d . . . . .
H26 H 0.541838 0.550029 0.900326 0.041 Uiso 1 1 calc R U . . .
C27 C 0.6773(3) 0.5533(2) 0.9082(2) 0.0327(8) Uani 1 1 d . . . . .
C28 C 0.6600(3) 0.6467(2) 0.9030(2) 0.0356(8) Uani 1 1 d . . . . .
C29 C 0.5699(3) 0.7016(2) 0.8985(2) 0.0437(10) Uani 1 1 d . . . . .
H29 H 0.517052 0.678091 0.899800 0.052 Uiso 1 1 calc R U . . .
C30 C 0.5579(3) 0.7900(3) 0.8922(3) 0.0506(11) Uani 1 1 d . . . . .
H30 H 0.497802 0.825084 0.888367 0.061 Uiso 1 1 calc R U . . .
C31 C 0.6349(3) 0.8273(3) 0.8915(3) 0.0504(11) Uani 1 1 d . . . . .
H31 H 0.626675 0.886867 0.886889 0.060 Uiso 1 1 calc R U . . .
C32 C 0.7219(3) 0.7758(3) 0.8976(2) 0.0451(10) Uani 1 1 d . . . . .
H32 H 0.772613 0.800907 0.898367 0.054 Uiso 1 1 calc R U . . .
C33 C 0.7380(3) 0.6851(2) 0.9027(2) 0.0374(9) Uani 1 1 d . . . . .
C34 C 0.8292(3) 0.6314(3) 0.9087(2) 0.0434(10) Uani 1 1 d . . . . .
H34 H 0.879858 0.656559 0.909311 0.052 Uiso 1 1 calc R U . . .
C35 C 0.8449(3) 0.5447(3) 0.9135(2) 0.0448(10) Uani 1 1 d . . . . .
H35 H 0.906021 0.511664 0.917116 0.054 Uiso 1 1 calc R U . . .
C36 C 0.7696(3) 0.5028(2) 0.9131(2) 0.0359(8) Uani 1 1 d . . . . .
C37 C 0.4397(3) 0.2646(3) 0.6502(2) 0.0383(9) Uani 1 1 d . . . . .
C38 C 0.3827(3) 0.2074(3) 0.6434(3) 0.0504(11) Uani 1 1 d . . . . .
H38 H 0.416197 0.156026 0.618840 0.061 Uiso 1 1 calc R U . . .
C39 C 0.2812(3) 0.2265(3) 0.6719(3) 0.0532(11) Uani 1 1 d . . . . .
H39 H 0.246487 0.187684 0.666511 0.064 Uiso 1 1 calc R U . . .
C40 C 0.2260(3) 0.3034(3) 0.7095(2) 0.0465(10) Uani 1 1 d . . . . .
C41 C 0.1195(3) 0.3219(4) 0.7401(3) 0.0603(13) Uani 1 1 d . . . . .
H41 H 0.085378 0.281862 0.736166 0.072 Uiso 1 1 calc R U . . .
C42 C 0.0660(3) 0.3965(4) 0.7751(3) 0.0647(14) Uani 1 1 d . . . . .
H42 H -0.004020 0.407662 0.795372 0.078 Uiso 1 1 calc R U . . .
C43 C 0.1182(3) 0.4558(3) 0.7799(3) 0.0611(13) Uani 1 1 d . . . . .
H43 H 0.081945 0.507708 0.802778 0.073 Uiso 1 1 calc R U . . .
C44 C 0.2206(3) 0.4405(3) 0.7523(3) 0.0525(11) Uani 1 1 d . . . . .
H44 H 0.252714 0.481703 0.757082 0.063 Uiso 1 1 calc R U . . .
C45 C 0.2792(3) 0.3630(3) 0.7165(2) 0.0398(9) Uani 1 1 d . . . . .
C46 C 0.3884(3) 0.3419(2) 0.6872(2) 0.0362(8) Uani 1 1 d . . . . .
C47 C 0.4434(3) 0.4006(2) 0.6964(2) 0.0392(9) Uani 1 1 d . . . . .
H47 H 0.406345 0.450761 0.721989 0.047 Uiso 1 1 calc R U . . .
C48 C 0.6779(3) 0.4245(2) 0.6677(2) 0.0339(8) Uani 1 1 d . . . . .
C49 C 0.7391(3) 0.4815(2) 0.6769(2) 0.0365(9) Uani 1 1 d . . . . .
C50 C 0.6922(4) 0.5665(3) 0.6982(2) 0.0479(10) Uani 1 1 d . . . . .
H50 H 0.623050 0.585442 0.708328 0.058 Uiso 1 1 calc R U . . .
C51 C 0.7466(4) 0.6223(3) 0.7045(3) 0.0590(13) Uani 1 1 d . . . . .
H51 H 0.713995 0.678236 0.719077 0.071 Uiso 1 1 calc R U . . .
C52 C 0.8473(4) 0.5961(3) 0.6895(3) 0.0676(15) Uani 1 1 d . . . . .
H52 H 0.884011 0.634082 0.693285 0.081 Uiso 1 1 calc R U . . .
C53 C 0.8954(4) 0.5126(3) 0.6686(3) 0.0577(12) Uani 1 1 d . . . . .
H53 H 0.964711 0.495408 0.658159 0.069 Uiso 1 1 calc R U . . .
C54 C 0.8431(3) 0.4535(3) 0.6626(2) 0.0396(9) Uani 1 1 d . . . . .
C55 C 0.9059(3) 0.3671(3) 0.6352(2) 0.0398(9) Uani 1 1 d . . . . .
C56 C 0.9660(3) 0.3648(3) 0.5560(3) 0.0543(11) Uani 1 1 d . . . . .
H56 H 0.961520 0.415124 0.523953 0.065 Uiso 1 1 calc R U . . .
C57 C 1.0316(4) 0.2908(4) 0.5239(3) 0.0666(14) Uani 1 1 d . . . . .
H57 H 1.069940 0.291159 0.470854 0.080 Uiso 1 1 calc R U . . .
C58 C 1.0399(4) 0.2163(4) 0.5709(3) 0.0649(14) Uani 1 1 d . . . . .
H58 H 1.084059 0.165864 0.549744 0.078 Uiso 1 1 calc R U . . .
C59 C 0.9824(3) 0.2166(3) 0.6496(3) 0.0509(11) Uani 1 1 d . . . . .
H59 H 0.988141 0.165842 0.680937 0.061 Uiso 1 1 calc R U . . .
C60 C 0.9159(3) 0.2913(3) 0.6831(2) 0.0387(9) Uani 1 1 d . . . . .
C61 C 0.8605(3) 0.2870(2) 0.7690(2) 0.0357(8) Uani 1 1 d . . . . .
C62 C 0.8463(3) 0.1661(2) 0.9385(2) 0.0403(9) Uani 1 1 d . . . . .
H62 H 0.895720 0.117480 0.919224 0.048 Uiso 1 1 calc R U . . .
C63 C 0.7870(3) 0.1638(2) 1.0206(2) 0.0392(9) Uani 1 1 d . . . . .
C64 C 0.8010(3) 0.0843(3) 1.0684(3) 0.0452(10) Uani 1 1 d . . . . .
C65 C 0.8710(4) 0.0084(3) 1.0388(3) 0.0575(12) Uani 1 1 d . . . . .
H65 H 0.910706 0.007885 0.986112 0.069 Uiso 1 1 calc R U . . .
C66 C 0.8816(5) -0.0652(3) 1.0870(4) 0.0735(16) Uani 1 1 d . . . . .
H66 H 0.929636 -0.114157 1.066484 0.088 Uiso 1 1 calc R U . . .
C67 C 0.8223(5) -0.0679(4) 1.1654(4) 0.0785(17) Uani 1 1 d . . . . .
H67 H 0.829768 -0.118227 1.196984 0.094 Uiso 1 1 calc R U . . .
C68 C 0.7540(5) 0.0030(4) 1.1952(3) 0.0691(15) Uani 1 1 d . . . . .
H68 H 0.713448 0.000828 1.247597 0.083 Uiso 1 1 calc R U . . .
C69 C 0.7418(4) 0.0812(3) 1.1489(3) 0.0539(12) Uani 1 1 d . . . . .
C70 C 0.6729(4) 0.1570(3) 1.1815(3) 0.0595(12) Uani 1 1 d . . . . .
H70 H 0.634937 0.155702 1.234554 0.071 Uiso 1 1 calc R U . . .
C71 C 0.6610(3) 0.2312(3) 1.1370(3) 0.0510(11) Uani 1 1 d . . . . .
H71 H 0.616452 0.280286 1.160591 0.061 Uiso 1 1 calc R U . . .
C72 C 0.7149(3) 0.2361(3) 1.0552(2) 0.0398(9) Uani 1 1 d . . . . .
O9 O 0.5984(4) 0.0639(3) 0.5331(3) 0.1008(15) Uani 1 1 d . . . . .
N9 N 0.5912(5) -0.0404(4) 0.6301(4) 0.1038(18) Uani 1 1 d . . . . .
C81 C 0.6031(5) 0.0348(4) 0.6000(5) 0.096(2) Uani 1 1 d . . . . .
H81 H 0.616027 0.070350 0.629818 0.115 Uiso 1 1 calc R U . . .
C82 C 0.5701(14) -0.0981(9) 0.5901(9) 0.275(8) Uani 1 1 d . U . . .
H82A H 0.559468 -0.149037 0.623358 0.412 Uiso 1 1 calc R U . . .
H82B H 0.625852 -0.113311 0.543063 0.412 Uiso 1 1 calc R U . . .
H82C H 0.510533 -0.071362 0.576567 0.412 Uiso 1 1 calc R U . . .
C83 C 0.5938(8) -0.0641(7) 0.7090(6) 0.174(5) Uani 1 1 d . . . . .
H83A H 0.631202 -0.029896 0.721554 0.261 Uiso 1 1 calc R U . . .
H83B H 0.625681 -0.123953 0.712674 0.261 Uiso 1 1 calc R U . . .
H83C H 0.526273 -0.054141 0.745308 0.261 Uiso 1 1 calc R U . . .
O10 O 0.4622(4) 0.2905(3) 0.4465(3) 0.0983(14) Uani 1 1 d . . . . .
N10 N 0.3361(4) 0.4040(3) 0.4974(3) 0.0765(13) Uani 1 1 d . . . . .
C84 C 0.3717(6) 0.3277(4) 0.4708(4) 0.0913(19) Uani 1 1 d . . . . .
H84 H 0.325150 0.297781 0.469763 0.110 Uiso 1 1 calc R U . . .
C85 C 0.2319(5) 0.4455(5) 0.5247(4) 0.115(3) Uani 1 1 d . . . . .
H85A H 0.192545 0.408900 0.518305 0.172 Uiso 1 1 calc R U . . .
H85B H 0.220760 0.499009 0.494789 0.172 Uiso 1 1 calc R U . . .
H85C H 0.212271 0.456381 0.579266 0.172 Uiso 1 1 calc R U . . .
C86 C 0.4059(6) 0.4540(4) 0.5008(4) 0.105(2) Uani 1 1 d . . . . .
H86B H 0.473927 0.423993 0.475594 0.158 Uiso 1 1 calc R U . . .
H86A H 0.396475 0.461174 0.554669 0.158 Uiso 1 1 calc R U . . .
H86C H 0.392918 0.509448 0.474187 0.158 Uiso 1 1 calc R U . . .
O11 O 0.7013(3) 0.1711(3) 0.3634(2) 0.0942(13) Uani 1 1 d . . . . .
N11 N 0.8468(4) 0.0688(4) 0.3193(3) 0.0849(15) Uani 1 1 d . . . . .
C87 C 0.7853(5) 0.1455(5) 0.3155(4) 0.0795(17) Uani 1 1 d . . . . .
H87 H 0.807868 0.183008 0.272944 0.095 Uiso 1 1 calc R U . . .
C88 C 0.9440(5) 0.0454(5) 0.2581(5) 0.115(3) Uani 1 1 d . . . . .
H88A H 0.997059 0.039796 0.279682 0.173 Uiso 1 1 calc R U . . .
H88B H 0.949555 0.089306 0.216151 0.173 Uiso 1 1 calc R U . . .
H88C H 0.949344 -0.008497 0.238012 0.173 Uiso 1 1 calc R U . . .
C89 C 0.8185(7) 0.0092(5) 0.3836(5) 0.132(3) Uani 1 1 d . . . . .
H89A H 0.823073 -0.044885 0.364253 0.199 Uiso 1 1 calc R U . . .
H89B H 0.750435 0.031051 0.415942 0.199 Uiso 1 1 calc R U . . .
H89C H 0.862754 0.000919 0.414090 0.199 Uiso 1 1 calc R U . . .
Na Na 0.59407(14) 0.20753(12) 0.48346(11) 0.0591(5) Uani 1 1 d . . . . .
O12 O 0.9922(9) 0.8273(6) 0.8909(7) 0.150 Uiso 0.5 1 d G U P A 1
N12 N 1.0492(6) 0.6946(5) 0.9414(5) 0.162(3) Uiso 0.5 1 d G . P A 1
C90 C 1.0504(7) 0.7551(6) 0.8839(5) 0.135(7) Uiso 0.5 1 d G . P A 1
H90 H 1.098234 0.742667 0.834850 0.162 Uiso 0.5 1 calc R U P A 1
C91 C 1.1213(9) 0.6126(6) 0.9294(8) 0.098(4) Uiso 0.5 1 d G . P A 1
H91A H 1.108640 0.577299 0.977455 0.147 Uiso 0.5 1 calc R U P A 1
H91B H 1.114665 0.584016 0.889024 0.147 Uiso 0.5 1 calc R U P A 1
H91C H 1.188343 0.621968 0.913648 0.147 Uiso 0.5 1 calc R U P A 1
C92 C 0.9763(10) 0.7092(8) 1.0193(5) 0.118(5) Uiso 0.5 1 d G . P A 1
H92A H 0.986288 0.658868 1.053387 0.177 Uiso 0.5 1 calc R U P A 1
H92B H 0.984954 0.757569 1.039834 0.177 Uiso 0.5 1 calc R U P A 1
H92C H 0.909412 0.720850 1.016375 0.177 Uiso 0.5 1 calc R U P A 1
O13 O 0.9356(9) 0.8222(6) 0.9454(7) 0.150 Uiso 0.5 1 d G U P B 2
N13 N 1.0526(7) 0.6962(6) 0.9369(5) 0.162(3) Uiso 0.5 1 d G . P B 2
C100 C 1.0120(8) 0.7707(6) 0.9076(5) 0.132(6) Uiso 0.5 1 d G . P B 2
H100 H 1.042629 0.785720 0.854936 0.158 Uiso 0.5 1 calc R U P B 2
C101 C 1.1434(10) 0.6405(9) 0.8897(8) 0.142(7) Uiso 0.5 1 d G . P B 2
H10A H 1.161332 0.589693 0.920888 0.214 Uiso 0.5 1 calc R U P B 2
H10B H 1.131684 0.624427 0.845273 0.214 Uiso 0.5 1 calc R U P B 2
H10C H 1.197266 0.670479 0.871598 0.214 Uiso 0.5 1 calc R U P B 2
C102 C 1.0084(10) 0.6683(7) 1.0184(6) 0.102(4) Uiso 0.5 1 d G . P B 2
H10D H 1.047423 0.613189 1.029479 0.153 Uiso 0.5 1 calc R U P B 2
H10E H 1.007894 0.709556 1.052081 0.153 Uiso 0.5 1 calc R U P B 2
H10F H 0.940580 0.663852 1.027417 0.153 Uiso 0.5 1 calc R U P B 2
O1W O 0.3742(3) 0.5438(2) 0.8849(2) 0.0701(10) Uani 1 1 d . . . . .
H11W H 0.360235 0.582430 0.916906 0.105 Uiso 1 1 d R U . . .
H12W H 0.401699 0.545344 0.833729 0.105 Uiso 1 1 d R U . . .
O2W O 0.4195(4) 0.6092(3) 0.7233(3) 0.1254(19) Uani 1 1 d . . . . .
H21W H 0.453158 0.567815 0.687549 0.188 Uiso 1 1 d R U . . .
H22W H 0.409874 0.655145 0.689930 0.188 Uiso 1 1 d R U . . .


_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 O5 1.855(3) . ?
Al1 O6 1.880(3) . ?
Al1 O1 1.882(3) . ?
Al1 O2 1.904(3) . ?
Al1 N1 1.986(3) . ?
Al1 N5 1.991(3) . ?
Al1 Na 3.391(2) . ?
Al2 O4 1.833(3) . ?
Al2 O8 1.845(3) . ?
Al2 O7 1.877(3) . ?
Al2 N8 1.956(3) . ?
Al2 O3 1.957(3) . ?
Al2 N4 1.993(3) . ?
O1 C1 1.323(4) . ?
O1 Na 2.518(3) . ?
O2 C12 1.294(4) . ?
O3 C25 1.251(4) . ?
O4 C36 1.307(4) . ?
O5 C37 1.316(4) . ?
O5 Na 2.407(3) . ?
O6 C48 1.287(4) . ?
O7 C61 1.295(4) . ?
O8 C72 1.326(5) . ?
N1 C11 1.288(4) . ?
N1 N2 1.398(4) . ?
N2 C12 1.312(5) . ?
N3 C25 1.341(4) . ?
N3 N4 1.386(4) . ?
N3 H3N 0.8918 . ?
N4 C26 1.294(4) . ?
N5 C47 1.281(5) . ?
N5 N6 1.402(4) . ?
N6 C48 1.314(5) . ?
N7 C61 1.320(5) . ?
N7 N8 1.396(4) . ?
N8 C62 1.291(5) . ?
C1 C10 1.395(5) . ?
C1 C2 1.419(5) . ?
C1 Na 3.047(4) . ?
C2 C3 1.356(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.406(6) . ?
C3 H3 0.9300 . ?
C4 C9 1.418(6) . ?
C4 C5 1.424(6) . ?
C5 C6 1.346(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.368(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.412(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.452(5) . ?
C10 C11 1.434(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.482(5) . ?
C13 C18 1.394(5) . ?
C13 C14 1.404(5) . ?
C14 C15 1.371(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.379(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.393(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.504(5) . ?
C19 C20 1.379(5) . ?
C19 C24 1.414(5) . ?
C20 C21 1.373(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.379(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.388(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.395(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.470(5) . ?
C26 C27 1.424(5) . ?
C26 H26 0.9300 . ?
C27 C36 1.404(5) . ?
C27 C28 1.453(5) . ?
C28 C29 1.402(6) . ?
C28 C33 1.420(5) . ?
C29 C30 1.380(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.392(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.353(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.411(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.414(6) . ?
C34 C35 1.348(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.425(5) . ?
C35 H35 0.9300 . ?
C37 C46 1.401(5) . ?
C37 C38 1.427(5) . ?
C38 C39 1.347(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.409(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.415(6) . ?
C40 C45 1.417(6) . ?
C41 C42 1.357(7) . ?
C41 H41 0.9300 . ?
C42 C43 1.389(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.362(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.414(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.449(5) . ?
C46 C47 1.442(5) . ?
C47 H47 0.9300 . ?
C48 C49 1.489(5) . ?
C49 C54 1.400(6) . ?
C49 C50 1.404(6) . ?
C50 C51 1.376(6) . ?
C50 H50 0.9300 . ?
C51 C52 1.353(7) . ?
C51 H51 0.9300 . ?
C52 C53 1.383(7) . ?
C52 H52 0.9300 . ?
C53 C54 1.395(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.496(6) . ?
C55 C56 1.399(6) . ?
C55 C60 1.403(6) . ?
C56 C57 1.375(7) . ?
C56 H56 0.9300 . ?
C57 C58 1.375(7) . ?
C57 H57 0.9300 . ?
C58 C59 1.383(6) . ?
C58 H58 0.9300 . ?
C59 C60 1.397(6) . ?
C59 H59 0.9300 . ?
C60 C61 1.487(5) . ?
C62 C63 1.440(6) . ?
C62 H62 0.9300 . ?
C63 C72 1.402(6) . ?
C63 C64 1.452(5) . ?
C64 C65 1.407(6) . ?
C64 C69 1.416(6) . ?
C65 C66 1.380(6) . ?
C65 H65 0.9300 . ?
C66 C67 1.385(8) . ?
C66 H66 0.9300 . ?
C67 C68 1.340(8) . ?
C67 H67 0.9300 . ?
C68 C69 1.420(6) . ?
C68 H68 0.9300 . ?
C69 C70 1.415(7) . ?
C70 C71 1.352(6) . ?
C70 H70 0.9300 . ?
C71 C72 1.420(6) . ?
C71 H71 0.9300 . ?
O9 C81 1.259(8) . ?
O9 Na 2.352(5) . ?
N9 C81 1.283(8) . ?
N9 C82 1.403(12) . ?
N9 C83 1.442(9) . ?
C81 H81 0.9300 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
O10 C84 1.245(8) . ?
O10 Na 2.288(5) . ?
N10 C84 1.294(7) . ?
N10 C85 1.427(8) . ?
N10 C86 1.464(8) . ?
C84 H84 0.9300 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86A 0.9600 . ?
C86 H86C 0.9600 . ?
O11 C87 1.232(7) . ?
O11 Na 2.248(4) . ?
N11 C87 1.333(8) . ?
N11 C89 1.417(8) . ?
N11 C88 1.458(8) . ?
C87 H87 0.9300 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
O12 C90 1.2436 . ?
N12 C90 1.3213 . ?
N12 C91 1.4493 . ?
N12 C92 1.4506 . ?
C90 H90 0.9300 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
O13 C100 1.2436 . ?
N13 C100 1.3212 . ?
N13 C101 1.4493 . ?
N13 C102 1.4506 . ?
C100 H100 0.9300 . ?
C101 H10A 0.9600 . ?
C101 H10B 0.9600 . ?
C101 H10C 0.9600 . ?
C102 H10D 0.9600 . ?
C102 H10E 0.9600 . ?
C102 H10F 0.9600 . ?
O1W H11W 0.8482 . ?
O1W H12W 0.8742 . ?
O2W H21W 0.9146 . ?
O2W H22W 0.9016 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Al1 O6 165.76(13) . . ?
O5 Al1 O1 86.88(12) . . ?
O6 Al1 O1 91.08(12) . . ?
O5 Al1 O2 92.31(12) . . ?
O6 Al1 O2 93.32(12) . . ?
O1 Al1 O2 164.68(12) . . ?
O5 Al1 N1 100.73(13) . . ?
O6 Al1 N1 93.19(12) . . ?
O1 Al1 N1 86.43(12) . . ?
O2 Al1 N1 78.68(12) . . ?
O5 Al1 N5 87.85(12) . . ?
O6 Al1 N5 79.08(12) . . ?
O1 Al1 N5 105.16(13) . . ?
O2 Al1 N5 90.08(12) . . ?
N1 Al1 N5 166.04(14) . . ?
O5 Al1 Na 43.36(9) . . ?
O6 Al1 Na 137.87(10) . . ?
O1 Al1 Na 47.05(9) . . ?
O2 Al1 Na 125.82(9) . . ?
N1 Al1 Na 81.52(10) . . ?
N5 Al1 Na 112.01(10) . . ?
O4 Al2 O8 89.75(13) . . ?
O4 Al2 O7 92.29(13) . . ?
O8 Al2 O7 169.62(13) . . ?
O4 Al2 N8 103.89(13) . . ?
O8 Al2 N8 89.71(13) . . ?
O7 Al2 N8 79.92(12) . . ?
O4 Al2 O3 165.64(12) . . ?
O8 Al2 O3 89.29(12) . . ?
O7 Al2 O3 91.23(12) . . ?
N8 Al2 O3 90.43(12) . . ?
O4 Al2 N4 87.85(12) . . ?
O8 Al2 N4 98.79(13) . . ?
O7 Al2 N4 91.46(12) . . ?
N8 Al2 N4 165.59(14) . . ?
O3 Al2 N4 78.14(11) . . ?
C1 O1 Al1 129.5(2) . . ?
C1 O1 Na 100.3(2) . . ?
Al1 O1 Na 99.79(11) . . ?
C12 O2 Al1 114.6(2) . . ?
C25 O3 Al2 117.7(2) . . ?
C36 O4 Al2 133.7(2) . . ?
C37 O5 Al1 132.4(2) . . ?
C37 O5 Na 113.4(2) . . ?
Al1 O5 Na 104.70(12) . . ?
C48 O6 Al1 115.3(2) . . ?
C61 O7 Al2 113.9(2) . . ?
C72 O8 Al2 130.4(2) . . ?
C11 N1 N2 114.9(3) . . ?
C11 N1 Al1 129.1(3) . . ?
N2 N1 Al1 115.2(2) . . ?
C12 N2 N1 108.1(3) . . ?
C25 N3 N4 114.2(3) . . ?
C25 N3 H3N 132.5 . . ?
N4 N3 H3N 112.6 . . ?
C26 N4 N3 118.1(3) . . ?
C26 N4 Al2 128.9(2) . . ?
N3 N4 Al2 112.4(2) . . ?
C47 N5 N6 116.4(3) . . ?
C47 N5 Al1 128.5(3) . . ?
N6 N5 Al1 114.3(2) . . ?
C48 N6 N5 108.2(3) . . ?
C61 N7 N8 107.8(3) . . ?
C62 N8 N7 116.7(3) . . ?
C62 N8 Al2 127.8(3) . . ?
N7 N8 Al2 114.9(2) . . ?
O1 C1 C10 123.2(3) . . ?
O1 C1 C2 117.9(4) . . ?
C10 C1 C2 118.8(3) . . ?
O1 C1 Na 54.39(18) . . ?
C10 C1 Na 103.3(2) . . ?
C2 C1 Na 109.5(3) . . ?
C3 C2 C1 121.1(4) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 122.1(4) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C9 118.9(4) . . ?
C3 C4 C5 122.5(4) . . ?
C9 C4 C5 118.6(4) . . ?
C6 C5 C4 121.8(4) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 119.9(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 120.3(5) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 121.8(4) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C4 117.6(4) . . ?
C8 C9 C10 123.9(4) . . ?
C4 C9 C10 118.6(4) . . ?
C1 C10 C11 120.7(3) . . ?
C1 C10 C9 120.4(3) . . ?
C11 C10 C9 118.8(3) . . ?
N1 C11 C10 123.9(4) . . ?
N1 C11 H11 118.0 . . ?
C10 C11 H11 118.0 . . ?
O2 C12 N2 123.1(3) . . ?
O2 C12 C13 120.4(3) . . ?
N2 C12 C13 116.5(3) . . ?
C18 C13 C14 119.0(3) . . ?
C18 C13 C12 123.1(3) . . ?
C14 C13 C12 117.9(3) . . ?
C15 C14 C13 121.6(4) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 119.5(4) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C17 119.7(4) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 121.7(4) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C13 118.5(4) . . ?
C17 C18 C19 117.2(3) . . ?
C13 C18 C19 124.2(3) . . ?
C20 C19 C24 118.0(4) . . ?
C20 C19 C18 117.5(3) . . ?
C24 C19 C18 124.4(3) . . ?
C21 C20 C19 122.5(4) . . ?
C21 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
C20 C21 C22 119.8(4) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C23 119.4(4) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C23 C24 120.9(4) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C19 119.3(3) . . ?
C23 C24 C25 119.9(3) . . ?
C19 C24 C25 120.9(3) . . ?
O3 C25 N3 117.3(3) . . ?
O3 C25 C24 122.7(3) . . ?
N3 C25 C24 120.0(3) . . ?
N4 C26 C27 124.0(3) . . ?
N4 C26 H26 118.0 . . ?
C27 C26 H26 118.0 . . ?
C36 C27 C26 120.8(3) . . ?
C36 C27 C28 120.0(3) . . ?
C26 C27 C28 119.2(3) . . ?
C29 C28 C33 117.7(3) . . ?
C29 C28 C27 123.5(3) . . ?
C33 C28 C27 118.8(3) . . ?
C30 C29 C28 121.3(4) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 120.7(4) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C32 C31 C30 119.2(4) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C31 C32 C33 121.9(4) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C32 C33 C34 121.9(4) . . ?
C32 C33 C28 119.1(4) . . ?
C34 C33 C28 119.0(3) . . ?
C35 C34 C33 122.1(4) . . ?
C35 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C34 C35 C36 121.3(4) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
O4 C36 C27 123.9(3) . . ?
O4 C36 C35 117.2(3) . . ?
C27 C36 C35 118.9(3) . . ?
O5 C37 C46 123.8(3) . . ?
O5 C37 C38 117.3(4) . . ?
C46 C37 C38 118.8(4) . . ?
C39 C38 C37 121.2(4) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C40 122.1(4) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
C39 C40 C41 121.5(4) . . ?
C39 C40 C45 118.8(4) . . ?
C41 C40 C45 119.8(4) . . ?
C42 C41 C40 121.7(5) . . ?
C42 C41 H41 119.2 . . ?
C40 C41 H41 119.2 . . ?
C41 C42 C43 118.4(4) . . ?
C41 C42 H42 120.8 . . ?
C43 C42 H42 120.8 . . ?
C44 C43 C42 122.1(5) . . ?
C44 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
C43 C44 C45 121.2(4) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C44 C45 C40 116.8(4) . . ?
C44 C45 C46 124.0(4) . . ?
C40 C45 C46 119.2(4) . . ?
C37 C46 C47 120.5(3) . . ?
C37 C46 C45 119.8(3) . . ?
C47 C46 C45 119.7(3) . . ?
N5 C47 C46 124.6(3) . . ?
N5 C47 H47 117.7 . . ?
C46 C47 H47 117.7 . . ?
O6 C48 N6 122.9(3) . . ?
O6 C48 C49 118.0(3) . . ?
N6 C48 C49 119.0(3) . . ?
C54 C49 C50 118.9(4) . . ?
C54 C49 C48 121.8(3) . . ?
C50 C49 C48 119.3(4) . . ?
C51 C50 C49 121.2(4) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C52 C51 C50 120.3(4) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C51 C52 C53 119.7(4) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C52 C53 C54 122.0(5) . . ?
C52 C53 H53 119.0 . . ?
C54 C53 H53 119.0 . . ?
C53 C54 C49 118.0(4) . . ?
C53 C54 C55 116.0(4) . . ?
C49 C54 C55 125.9(3) . . ?
C56 C55 C60 118.0(4) . . ?
C56 C55 C54 116.1(4) . . ?
C60 C55 C54 125.6(3) . . ?
C57 C56 C55 122.3(5) . . ?
C57 C56 H56 118.9 . . ?
C55 C56 H56 118.9 . . ?
C56 C57 C58 119.4(4) . . ?
C56 C57 H57 120.3 . . ?
C58 C57 H57 120.3 . . ?
C57 C58 C59 119.7(5) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 H58 120.1 . . ?
C58 C59 C60 121.5(5) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 H59 119.3 . . ?
C59 C60 C55 119.0(4) . . ?
C59 C60 C61 118.0(4) . . ?
C55 C60 C61 123.0(4) . . ?
O7 C61 N7 122.9(3) . . ?
O7 C61 C60 119.7(3) . . ?
N7 C61 C60 117.4(3) . . ?
N8 C62 C63 123.9(4) . . ?
N8 C62 H62 118.0 . . ?
C63 C62 H62 118.0 . . ?
C72 C63 C62 121.5(4) . . ?
C72 C63 C64 119.2(4) . . ?
C62 C63 C64 119.3(4) . . ?
C65 C64 C69 117.2(4) . . ?
C65 C64 C63 123.3(4) . . ?
C69 C64 C63 119.5(4) . . ?
C66 C65 C64 120.9(5) . . ?
C66 C65 H65 119.6 . . ?
C64 C65 H65 119.6 . . ?
C65 C66 C67 121.4(5) . . ?
C65 C66 H66 119.3 . . ?
C67 C66 H66 119.3 . . ?
C68 C67 C66 119.2(5) . . ?
C68 C67 H67 120.4 . . ?
C66 C67 H67 120.4 . . ?
C67 C68 C69 121.7(5) . . ?
C67 C68 H68 119.1 . . ?
C69 C68 H68 119.1 . . ?
C70 C69 C64 118.9(4) . . ?
C70 C69 C68 121.6(5) . . ?
C64 C69 C68 119.5(5) . . ?
C71 C70 C69 121.4(4) . . ?
C71 C70 H70 119.3 . . ?
C69 C70 H70 119.3 . . ?
C70 C71 C72 121.6(4) . . ?
C70 C71 H71 119.2 . . ?
C72 C71 H71 119.2 . . ?
O8 C72 C63 123.3(4) . . ?
O8 C72 C71 117.4(4) . . ?
C63 C72 C71 119.3(4) . . ?
C81 O9 Na 125.8(4) . . ?
C81 N9 C82 121.9(9) . . ?
C81 N9 C83 118.8(8) . . ?
C82 N9 C83 119.2(9) . . ?
O9 C81 N9 124.6(7) . . ?
O9 C81 H81 117.7 . . ?
N9 C81 H81 117.7 . . ?
N9 C82 H82A 109.5 . . ?
N9 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
N9 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N9 C83 H83A 109.5 . . ?
N9 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
N9 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C84 O10 Na 144.4(5) . . ?
C84 N10 C85 125.2(6) . . ?
C84 N10 C86 119.3(6) . . ?
C85 N10 C86 115.6(6) . . ?
O10 C84 N10 126.2(7) . . ?
O10 C84 H84 116.9 . . ?
N10 C84 H84 116.9 . . ?
N10 C85 H85A 109.5 . . ?
N10 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
N10 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N10 C86 H86B 109.5 . . ?
N10 C86 H86A 109.5 . . ?
H86B C86 H86A 109.5 . . ?
N10 C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
C87 O11 Na 154.0(4) . . ?
C87 N11 C89 120.1(6) . . ?
C87 N11 C88 120.8(6) . . ?
C89 N11 C88 119.1(7) . . ?
O11 C87 N11 126.0(6) . . ?
O11 C87 H87 117.0 . . ?
N11 C87 H87 117.0 . . ?
N11 C88 H88A 109.5 . . ?
N11 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
N11 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N11 C89 H89A 109.5 . . ?
N11 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
N11 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
O11 Na O10 98.30(19) . . ?
O11 Na O9 94.07(18) . . ?
O10 Na O9 122.4(2) . . ?
O11 Na O5 158.60(15) . . ?
O10 Na O5 99.99(15) . . ?
O9 Na O5 85.44(14) . . ?
O11 Na O1 100.56(14) . . ?
O10 Na O1 109.03(15) . . ?
O9 Na O1 123.45(16) . . ?
O5 Na O1 62.85(9) . . ?
O11 Na C1 76.20(14) . . ?
O10 Na C1 119.12(16) . . ?
O9 Na C1 118.43(17) . . ?
O5 Na C1 85.21(10) . . ?
O1 Na C1 25.29(9) . . ?
O11 Na Al1 127.94(13) . . ?
O10 Na Al1 115.77(13) . . ?
O9 Na Al1 98.63(13) . . ?
O5 Na Al1 31.95(6) . . ?
O1 Na Al1 33.16(6) . . ?
C1 Na Al1 53.39(7) . . ?
C90 N12 C91 121.5 . . ?
C90 N12 C92 120.7 . . ?
C91 N12 C92 117.8 . . ?
O12 C90 N12 124.6 . . ?
O12 C90 H90 117.7 . . ?
N12 C90 H90 117.7 . . ?
N12 C91 H91A 109.5 . . ?
N12 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
N12 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
N12 C92 H92A 109.5 . . ?
N12 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
N12 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C100 N13 C101 121.5 . . ?
C100 N13 C102 120.7 . . ?
C101 N13 C102 117.8 . . ?
O13 C100 N13 124.6 . . ?
O13 C100 H100 117.7 . . ?
N13 C100 H100 117.7 . . ?
N13 C101 H10A 109.5 . . ?
N13 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
N13 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
N13 C102 H10D 109.5 . . ?
N13 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
N13 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
H11W O1W H12W 129.9 . . ?
H21W O2W H22W 99.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Al1 O1 C1 -131.4(3) . . . . ?
O6 Al1 O1 C1 62.7(3) . . . . ?
O2 Al1 O1 C1 -44.0(6) . . . . ?
N1 Al1 O1 C1 -30.4(3) . . . . ?
N5 Al1 O1 C1 141.7(3) . . . . ?
Na Al1 O1 C1 -112.2(3) . . . . ?
O5 Al1 O1 Na -19.23(12) . . . . ?
O6 Al1 O1 Na 174.87(11) . . . . ?
O2 Al1 O1 Na 68.1(5) . . . . ?
N1 Al1 O1 Na 81.74(12) . . . . ?
N5 Al1 O1 Na -106.15(12) . . . . ?
O8 Al2 O4 C36 -109.0(4) . . . . ?
O7 Al2 O4 C36 81.1(4) . . . . ?
N8 Al2 O4 C36 161.3(3) . . . . ?
O3 Al2 O4 C36 -22.9(8) . . . . ?
N4 Al2 O4 C36 -10.2(4) . . . . ?
O6 Al1 O5 C37 -40.1(7) . . . . ?
O1 Al1 O5 C37 -122.2(3) . . . . ?
O2 Al1 O5 C37 73.1(3) . . . . ?
N1 Al1 O5 C37 152.0(3) . . . . ?
N5 Al1 O5 C37 -16.9(3) . . . . ?
Na Al1 O5 C37 -142.8(4) . . . . ?
O6 Al1 O5 Na 102.6(5) . . . . ?
O1 Al1 O5 Na 20.56(13) . . . . ?
O2 Al1 O5 Na -144.13(12) . . . . ?
N1 Al1 O5 Na -65.21(14) . . . . ?
N5 Al1 O5 Na 125.88(13) . . . . ?
O5 Al1 O6 C48 26.4(7) . . . . ?
O1 Al1 O6 C48 108.0(3) . . . . ?
O2 Al1 O6 C48 -86.7(3) . . . . ?
N1 Al1 O6 C48 -165.5(3) . . . . ?
N5 Al1 O6 C48 2.7(3) . . . . ?
Na Al1 O6 C48 113.6(2) . . . . ?
O4 Al2 O7 C61 97.5(2) . . . . ?
O8 Al2 O7 C61 -3.7(8) . . . . ?
N8 Al2 O7 C61 -6.2(2) . . . . ?
O3 Al2 O7 C61 -96.5(2) . . . . ?
N4 Al2 O7 C61 -174.6(2) . . . . ?
O4 Al2 O8 C72 -124.2(3) . . . . ?
O7 Al2 O8 C72 -22.8(9) . . . . ?
N8 Al2 O8 C72 -20.3(3) . . . . ?
O3 Al2 O8 C72 70.1(3) . . . . ?
N4 Al2 O8 C72 148.0(3) . . . . ?
C11 N1 N2 C12 165.5(3) . . . . ?
Al1 N1 N2 C12 -4.9(4) . . . . ?
C25 N3 N4 C26 174.4(3) . . . . ?
C25 N3 N4 Al2 2.5(4) . . . . ?
C47 N5 N6 C48 172.6(3) . . . . ?
Al1 N5 N6 C48 1.9(4) . . . . ?
C61 N7 N8 C62 166.2(3) . . . . ?
C61 N7 N8 Al2 -5.5(4) . . . . ?
Al1 O1 C1 C10 29.5(5) . . . . ?
Na O1 C1 C10 -82.5(4) . . . . ?
Al1 O1 C1 C2 -153.1(3) . . . . ?
Na O1 C1 C2 94.9(3) . . . . ?
Al1 O1 C1 Na 111.9(3) . . . . ?
O1 C1 C2 C3 -178.6(4) . . . . ?
C10 C1 C2 C3 -1.1(6) . . . . ?
Na C1 C2 C3 -119.3(4) . . . . ?
C1 C2 C3 C4 2.0(7) . . . . ?
C2 C3 C4 C9 -0.6(7) . . . . ?
C2 C3 C4 C5 178.8(4) . . . . ?
C3 C4 C5 C6 -179.4(4) . . . . ?
C9 C4 C5 C6 0.0(7) . . . . ?
C4 C5 C6 C7 0.7(7) . . . . ?
C5 C6 C7 C8 -1.3(8) . . . . ?
C6 C7 C8 C9 1.0(8) . . . . ?
C7 C8 C9 C4 -0.2(7) . . . . ?
C7 C8 C9 C10 -179.4(4) . . . . ?
C3 C4 C9 C8 179.2(4) . . . . ?
C5 C4 C9 C8 -0.3(6) . . . . ?
C3 C4 C9 C10 -1.6(6) . . . . ?
C5 C4 C9 C10 178.9(4) . . . . ?
O1 C1 C10 C11 -5.5(6) . . . . ?
C2 C1 C10 C11 177.1(4) . . . . ?
Na C1 C10 C11 -61.4(4) . . . . ?
O1 C1 C10 C9 176.2(3) . . . . ?
C2 C1 C10 C9 -1.2(6) . . . . ?
Na C1 C10 C9 120.3(3) . . . . ?
C8 C9 C10 C1 -178.3(4) . . . . ?
C4 C9 C10 C1 2.5(6) . . . . ?
C8 C9 C10 C11 3.3(6) . . . . ?
C4 C9 C10 C11 -175.8(3) . . . . ?
N2 N1 C11 C10 -175.1(3) . . . . ?
Al1 N1 C11 C10 -6.3(6) . . . . ?
C1 C10 C11 N1 -5.3(6) . . . . ?
C9 C10 C11 N1 173.0(4) . . . . ?
Al1 O2 C12 N2 0.5(4) . . . . ?
Al1 O2 C12 C13 -179.4(2) . . . . ?
N1 N2 C12 O2 3.0(5) . . . . ?
N1 N2 C12 C13 -177.2(3) . . . . ?
O2 C12 C13 C18 20.9(5) . . . . ?
N2 C12 C13 C18 -159.0(3) . . . . ?
O2 C12 C13 C14 -159.2(3) . . . . ?
N2 C12 C13 C14 20.9(5) . . . . ?
C18 C13 C14 C15 0.3(6) . . . . ?
C12 C13 C14 C15 -179.5(3) . . . . ?
C13 C14 C15 C16 0.9(6) . . . . ?
C14 C15 C16 C17 -0.4(6) . . . . ?
C15 C16 C17 C18 -1.4(6) . . . . ?
C16 C17 C18 C13 2.7(6) . . . . ?
C16 C17 C18 C19 178.4(4) . . . . ?
C14 C13 C18 C17 -2.1(5) . . . . ?
C12 C13 C18 C17 177.8(3) . . . . ?
C14 C13 C18 C19 -177.5(3) . . . . ?
C12 C13 C18 C19 2.4(5) . . . . ?
C17 C18 C19 C20 -77.7(4) . . . . ?
C13 C18 C19 C20 97.8(4) . . . . ?
C17 C18 C19 C24 97.7(4) . . . . ?
C13 C18 C19 C24 -86.9(5) . . . . ?
C24 C19 C20 C21 0.0(6) . . . . ?
C18 C19 C20 C21 175.6(4) . . . . ?
C19 C20 C21 C22 -1.0(7) . . . . ?
C20 C21 C22 C23 1.1(6) . . . . ?
C21 C22 C23 C24 -0.1(6) . . . . ?
C22 C23 C24 C19 -0.9(5) . . . . ?
C22 C23 C24 C25 178.7(3) . . . . ?
C20 C19 C24 C23 1.0(5) . . . . ?
C18 C19 C24 C23 -174.3(3) . . . . ?
C20 C19 C24 C25 -178.7(3) . . . . ?
C18 C19 C24 C25 6.1(5) . . . . ?
Al2 O3 C25 N3 -3.8(4) . . . . ?
Al2 O3 C25 C24 176.8(2) . . . . ?
N4 N3 C25 O3 0.8(5) . . . . ?
N4 N3 C25 C24 -179.8(3) . . . . ?
C23 C24 C25 O3 170.9(3) . . . . ?
C19 C24 C25 O3 -9.5(5) . . . . ?
C23 C24 C25 N3 -8.4(5) . . . . ?
C19 C24 C25 N3 171.2(3) . . . . ?
N3 N4 C26 C27 -177.5(3) . . . . ?
Al2 N4 C26 C27 -7.0(6) . . . . ?
N4 C26 C27 C36 2.1(6) . . . . ?
N4 C26 C27 C28 179.9(3) . . . . ?
C36 C27 C28 C29 -179.5(4) . . . . ?
C26 C27 C28 C29 2.7(6) . . . . ?
C36 C27 C28 C33 0.2(5) . . . . ?
C26 C27 C28 C33 -177.5(3) . . . . ?
C33 C28 C29 C30 1.5(6) . . . . ?
C27 C28 C29 C30 -178.8(4) . . . . ?
C28 C29 C30 C31 -1.1(7) . . . . ?
C29 C30 C31 C32 -0.4(7) . . . . ?
C30 C31 C32 C33 1.6(7) . . . . ?
C31 C32 C33 C34 179.7(4) . . . . ?
C31 C32 C33 C28 -1.2(6) . . . . ?
C29 C28 C33 C32 -0.3(5) . . . . ?
C27 C28 C33 C32 179.9(3) . . . . ?
C29 C28 C33 C34 178.8(4) . . . . ?
C27 C28 C33 C34 -1.0(5) . . . . ?
C32 C33 C34 C35 -179.9(4) . . . . ?
C28 C33 C34 C35 1.0(6) . . . . ?
C33 C34 C35 C36 -0.3(6) . . . . ?
Al2 O4 C36 C27 9.2(6) . . . . ?
Al2 O4 C36 C35 -171.6(3) . . . . ?
C26 C27 C36 O4 -2.6(6) . . . . ?
C28 C27 C36 O4 179.7(3) . . . . ?
C26 C27 C36 C35 178.2(3) . . . . ?
C28 C27 C36 C35 0.5(5) . . . . ?
C34 C35 C36 O4 -179.7(4) . . . . ?
C34 C35 C36 C27 -0.5(6) . . . . ?
Al1 O5 C37 C46 14.9(6) . . . . ?
Na O5 C37 C46 -125.5(3) . . . . ?
Al1 O5 C37 C38 -167.0(3) . . . . ?
Na O5 C37 C38 52.7(4) . . . . ?
O5 C37 C38 C39 -178.3(4) . . . . ?
C46 C37 C38 C39 -0.1(6) . . . . ?
C37 C38 C39 C40 0.1(7) . . . . ?
C38 C39 C40 C41 -179.0(4) . . . . ?
C38 C39 C40 C45 0.9(7) . . . . ?
C39 C40 C41 C42 -178.8(5) . . . . ?
C45 C40 C41 C42 1.2(7) . . . . ?
C40 C41 C42 C43 0.5(8) . . . . ?
C41 C42 C43 C44 -1.4(8) . . . . ?
C42 C43 C44 C45 0.5(8) . . . . ?
C43 C44 C45 C40 1.2(6) . . . . ?
C43 C44 C45 C46 -178.8(4) . . . . ?
C39 C40 C45 C44 178.0(4) . . . . ?
C41 C40 C45 C44 -2.1(6) . . . . ?
C39 C40 C45 C46 -2.0(6) . . . . ?
C41 C40 C45 C46 178.0(4) . . . . ?
O5 C37 C46 C47 -3.0(6) . . . . ?
C38 C37 C46 C47 178.9(4) . . . . ?
O5 C37 C46 C45 177.1(3) . . . . ?
C38 C37 C46 C45 -1.1(6) . . . . ?
C44 C45 C46 C37 -177.9(4) . . . . ?
C40 C45 C46 C37 2.1(6) . . . . ?
C44 C45 C46 C47 2.2(6) . . . . ?
C40 C45 C46 C47 -177.8(4) . . . . ?
N6 N5 C47 C46 -178.3(3) . . . . ?
Al1 N5 C47 C46 -9.1(6) . . . . ?
C37 C46 C47 N5 0.9(6) . . . . ?
C45 C46 C47 N5 -179.2(4) . . . . ?
Al1 O6 C48 N6 -2.7(5) . . . . ?
Al1 O6 C48 C49 179.6(2) . . . . ?
N5 N6 C48 O6 0.4(5) . . . . ?
N5 N6 C48 C49 178.1(3) . . . . ?
O6 C48 C49 C54 -7.9(5) . . . . ?
N6 C48 C49 C54 174.3(3) . . . . ?
O6 C48 C49 C50 170.2(3) . . . . ?
N6 C48 C49 C50 -7.6(5) . . . . ?
C54 C49 C50 C51 0.6(6) . . . . ?
C48 C49 C50 C51 -177.6(4) . . . . ?
C49 C50 C51 C52 0.5(7) . . . . ?
C50 C51 C52 C53 -0.6(8) . . . . ?
C51 C52 C53 C54 -0.3(8) . . . . ?
C52 C53 C54 C49 1.3(6) . . . . ?
C52 C53 C54 C55 176.8(4) . . . . ?
C50 C49 C54 C53 -1.5(6) . . . . ?
C48 C49 C54 C53 176.7(4) . . . . ?
C50 C49 C54 C55 -176.4(4) . . . . ?
C48 C49 C54 C55 1.7(6) . . . . ?
C53 C54 C55 C56 -71.0(5) . . . . ?
C49 C54 C55 C56 104.1(4) . . . . ?
C53 C54 C55 C60 103.1(4) . . . . ?
C49 C54 C55 C60 -81.9(5) . . . . ?
C60 C55 C56 C57 1.8(6) . . . . ?
C54 C55 C56 C57 176.4(4) . . . . ?
C55 C56 C57 C58 -0.8(7) . . . . ?
C56 C57 C58 C59 0.1(8) . . . . ?
C57 C58 C59 C60 -0.4(7) . . . . ?
C58 C59 C60 C55 1.4(6) . . . . ?
C58 C59 C60 C61 -177.2(4) . . . . ?
C56 C55 C60 C59 -2.1(5) . . . . ?
C54 C55 C60 C59 -176.0(4) . . . . ?
C56 C55 C60 C61 176.4(3) . . . . ?
C54 C55 C60 C61 2.5(6) . . . . ?
Al2 O7 C61 N7 5.4(4) . . . . ?
Al2 O7 C61 C60 -173.7(2) . . . . ?
N8 N7 C61 O7 0.2(5) . . . . ?
N8 N7 C61 C60 179.3(3) . . . . ?
C59 C60 C61 O7 -161.7(3) . . . . ?
C55 C60 C61 O7 19.8(5) . . . . ?
C59 C60 C61 N7 19.2(5) . . . . ?
C55 C60 C61 N7 -159.3(3) . . . . ?
N7 N8 C62 C63 -178.7(3) . . . . ?
Al2 N8 C62 C63 -8.2(6) . . . . ?
N8 C62 C63 C72 -3.7(6) . . . . ?
N8 C62 C63 C64 175.4(4) . . . . ?
C72 C63 C64 C65 179.7(4) . . . . ?
C62 C63 C64 C65 0.6(6) . . . . ?
C72 C63 C64 C69 0.1(6) . . . . ?
C62 C63 C64 C69 -179.0(4) . . . . ?
C69 C64 C65 C66 -0.7(6) . . . . ?
C63 C64 C65 C66 179.7(4) . . . . ?
C64 C65 C66 C67 1.7(8) . . . . ?
C65 C66 C67 C68 -0.8(8) . . . . ?
C66 C67 C68 C69 -1.0(8) . . . . ?
C65 C64 C69 C70 177.9(4) . . . . ?
C63 C64 C69 C70 -2.4(6) . . . . ?
C65 C64 C69 C68 -1.0(6) . . . . ?
C63 C64 C69 C68 178.6(4) . . . . ?
C67 C68 C69 C70 -177.0(5) . . . . ?
C67 C68 C69 C64 1.9(7) . . . . ?
C64 C69 C70 C71 1.5(7) . . . . ?
C68 C69 C70 C71 -179.5(4) . . . . ?
C69 C70 C71 C72 1.8(7) . . . . ?
Al2 O8 C72 C63 15.7(5) . . . . ?
Al2 O8 C72 C71 -166.0(3) . . . . ?
C62 C63 C72 O8 0.5(6) . . . . ?
C64 C63 C72 O8 -178.6(3) . . . . ?
C62 C63 C72 C71 -177.7(4) . . . . ?
C64 C63 C72 C71 3.2(5) . . . . ?
C70 C71 C72 O8 177.4(4) . . . . ?
C70 C71 C72 C63 -4.2(6) . . . . ?
Na O9 C81 N9 169.8(5) . . . . ?
C82 N9 C81 O9 -0.8(14) . . . . ?
C83 N9 C81 O9 -177.1(8) . . . . ?
Na O10 C84 N10 84.9(10) . . . . ?
C85 N10 C84 O10 179.7(6) . . . . ?
C86 N10 C84 O10 -0.3(10) . . . . ?
Na O11 C87 N11 61.2(13) . . . . ?
C89 N11 C87 O11 -1.7(9) . . . . ?
C88 N11 C87 O11 178.9(6) . . . . ?
C91 N12 C90 O12 -178.4 . . . . ?
C92 N12 C90 O12 0.5 . . . . ?
C101 N13 C100 O13 -178.4 . . . . ?
C102 N13 C100 O13 0.4 . . . . ?

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
N3 H3N O1W 0.89 1.96 2.848(4) 174.3 . yes
O1W H11W O8 0.85 2.07 2.908(4) 168.3 2_667 yes
O1W H12W O2W 0.87 2.09 2.882(6) 151.3 . yes
O2W H21W N6 0.91 2.26 2.937(6) 130.4 . yes
O2W H22W O10 0.90 2.72 3.376(7) 131.0 2_666 yes

_refine_diff_density_max         1.065
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.065



