# Supplementary Information (SI) 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_2_WXB100
_database_code_depnum_ccdc_archive 'CCDC 2313962'
_audit_update_record             
;
2023-12-12 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H64 Al2 N4'
_chemical_formula_sum            'C50 H64 Al2 N4'
_chemical_formula_weight         775.01

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'
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                   14.229(2)
_cell_length_b                   11.786(2)
_cell_length_c                   27.277(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.07(2)
_cell_angle_gamma                90
_cell_volume                     4567.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7080
_cell_measurement_theta_min      2.285
_cell_measurement_theta_max      28.713

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.101
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.658142
_exptl_absorpt_correction_T_max  0.745757
_exptl_absorpt_process_details   'TWINABS 2012/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec Microsource'
_diffrn_detector_type            'Bruker Photon III C7 CMOS'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            113485
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.495
_diffrn_reflns_theta_max         28.773
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11820
_reflns_number_gt                9251
_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 v2012.2'
_computing_cell_refinement       'Bruker SAINT V8.40A'
_computing_data_reduction        'Bruker SAINT V8.40A'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'XP Version 5.1'
_computing_publication_material  'XP Version 5.1'
_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)+(0.0507P)²+1.0115P] 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         11820
_refine_ls_number_parameters     533
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1079
_refine_ls_wR_factor_gt          0.1023
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.002
_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
C1 C 0.22003(8) 0.20161(11) 0.73314(4) 0.0179(2) Uani 1 1 d . . . . .
Al1 Al 0.34188(3) 0.25330(3) 0.64987(2) 0.01601(8) Uani 1 1 d D . . . .
N1 N 0.26608(7) 0.16305(9) 0.69126(3) 0.0168(2) Uani 1 1 d . . . . .
C2 C 0.21861(9) 0.31141(11) 0.75130(4) 0.0218(3) Uani 1 1 d . . . . .
H2 H 0.248066 0.372043 0.735059 0.026 Uiso 1 1 calc R U . . .
C3 C 0.17206(9) 0.32929(12) 0.79451(5) 0.0261(3) Uani 1 1 d . . . . .
H3 H 0.169555 0.403683 0.807775 0.031 Uiso 1 1 calc R U . . .
N4 N 0.18538(7) 0.52216(9) 0.63049(4) 0.0166(2) Uani 1 1 d . . . . .
C4 C 0.12938(9) 0.24054(13) 0.81845(5) 0.0263(3) Uani 1 1 d . . . . .
H4 H 0.098407 0.254790 0.847832 0.032 Uiso 1 1 calc R U . . .
C5 C 0.13179(9) 0.13057(12) 0.79955(4) 0.0221(3) Uani 1 1 d . . . . .
H5 H 0.103048 0.069636 0.815937 0.027 Uiso 1 1 calc R U . . .
C6 C 0.17666(8) 0.11186(11) 0.75662(4) 0.0185(2) Uani 1 1 d . . . . .
C7 C 0.19303(8) 0.00429(11) 0.72806(4) 0.0181(2) Uani 1 1 d . . . . .
C8 C 0.10077(9) -0.04174(12) 0.70336(5) 0.0242(3) Uani 1 1 d . . . . .
H8A H 0.114725 -0.107016 0.682710 0.036 Uiso 1 1 calc R U . . .
H8B H 0.070513 0.017818 0.683014 0.036 Uiso 1 1 calc R U . . .
H8C H 0.058414 -0.065291 0.728642 0.036 Uiso 1 1 calc R U . . .
C9 C 0.24144(9) -0.08836(11) 0.75981(5) 0.0227(3) Uani 1 1 d . . . . .
H9A H 0.253797 -0.154481 0.739350 0.034 Uiso 1 1 calc R U . . .
H9B H 0.200412 -0.110565 0.785908 0.034 Uiso 1 1 calc R U . . .
H9C H 0.301024 -0.059210 0.774468 0.034 Uiso 1 1 calc R U . . .
C10 C 0.25678(9) 0.04937(11) 0.68879(4) 0.0174(2) Uani 1 1 d . . . . .
C17 C 0.54657(9) 0.24492(11) 0.49991(4) 0.0208(3) Uani 1 1 d . . . . .
H17 H 0.583186 0.277181 0.475339 0.025 Uiso 1 1 calc R U . . .
C11 C 0.30056(9) -0.02077(11) 0.65631(4) 0.0198(2) Uani 1 1 d . . . . .
H11 H 0.2907(10) -0.1018(13) 0.6592(5) 0.024 Uiso 1 1 d . U . . .
C12 C 0.36292(9) 0.01494(11) 0.62064(4) 0.0190(2) Uani 1 1 d . . . . .
C15 C 0.39482(9) 0.18325(10) 0.52625(4) 0.0181(2) Uani 1 1 d . . . . .
C18 C 0.58886(9) 0.21460(11) 0.54491(4) 0.0212(3) Uani 1 1 d . . . . .
H18 H 0.654853 0.224082 0.550538 0.025 Uiso 1 1 calc R U . . .
C20 C 0.58541(9) 0.14051(12) 0.63142(4) 0.0237(3) Uani 1 1 d . . . . .
H20 H 0.536367 0.115828 0.654083 0.028 Uiso 1 1 calc R U . . .
C16 C 0.45085(9) 0.22822(11) 0.49070(4) 0.0200(3) Uani 1 1 d . . . . .
H16 H 0.422828 0.247887 0.459459 0.024 Uiso 1 1 calc R U . . .
C14 C 0.43902(9) 0.15642(10) 0.57252(4) 0.0170(2) Uani 1 1 d . . . . .
C13 C 0.41381(10) -0.07620(11) 0.59388(5) 0.0265(3) Uani 1 1 d . . . . .
H13A H 0.375878 -0.145649 0.592703 0.040 Uiso 1 1 calc R U . . .
H13B H 0.474662 -0.091463 0.611154 0.040 Uiso 1 1 calc R U . . .
H13C H 0.424012 -0.050811 0.560368 0.040 Uiso 1 1 calc R U . . .
C21 C 0.63651(10) 0.24341(14) 0.65446(5) 0.0310(3) Uani 1 1 d . . . . .
H21A H 0.591776 0.305942 0.657432 0.047 Uiso 1 1 calc R U . . .
H21B H 0.686960 0.267049 0.633608 0.047 Uiso 1 1 calc R U . . .
H21C H 0.663479 0.223074 0.687095 0.047 Uiso 1 1 calc R U . . .
C22 C 0.65504(11) 0.04221(14) 0.62661(6) 0.0367(4) Uani 1 1 d . . . . .
H22A H 0.622665 -0.022245 0.610514 0.055 Uiso 1 1 calc R U . . .
H22B H 0.679959 0.019359 0.659320 0.055 Uiso 1 1 calc R U . . .
H22C H 0.706973 0.066735 0.606923 0.055 Uiso 1 1 calc R U . . .
N3 N 0.38096(7) 0.53622(9) 0.62720(3) 0.0160(2) Uani 1 1 d . . . . .
C30 C 0.62779(9) 0.60241(11) 0.64901(5) 0.0218(3) Uani 1 1 d . . . . .
H30 H 0.665586 0.638982 0.674064 0.026 Uiso 1 1 calc R U . . .
C31 C 0.53191(8) 0.59079(11) 0.65299(4) 0.0181(2) Uani 1 1 d . . . . .
C32 C 0.46948(8) 0.61986(11) 0.69434(4) 0.0172(2) Uani 1 1 d . . . . .
C33 C 0.47315(9) 0.74526(11) 0.70895(5) 0.0228(3) Uani 1 1 d . . . . .
H33A H 0.430790 0.758556 0.735536 0.034 Uiso 1 1 calc R U . . .
H33B H 0.453407 0.792074 0.680548 0.034 Uiso 1 1 calc R U . . .
H33C H 0.537596 0.765409 0.720132 0.034 Uiso 1 1 calc R U . . .
C34 C 0.49390(9) 0.54424(12) 0.73948(4) 0.0219(3) Uani 1 1 d . . . . .
H34A H 0.446524 0.554904 0.763854 0.033 Uiso 1 1 calc R U . . .
H34B H 0.556010 0.565323 0.753902 0.033 Uiso 1 1 calc R U . . .
H34C H 0.494660 0.464504 0.729315 0.033 Uiso 1 1 calc R U . . .
C35 C 0.37363(8) 0.58338(10) 0.67162(4) 0.0161(2) Uani 1 1 d . . . . .
C36 C 0.28929(9) 0.59572(11) 0.69508(4) 0.0185(2) Uani 1 1 d . . . . .
H36 H 0.2927(10) 0.6316(12) 0.7280(5) 0.022 Uiso 1 1 d . U . . .
C37 C 0.19928(9) 0.57499(10) 0.67384(4) 0.0179(2) Uani 1 1 d . . . . .
C38 C 0.11554(9) 0.61443(12) 0.70102(5) 0.0227(3) Uani 1 1 d . . . . .
H38A H 0.137317 0.648068 0.732463 0.034 Uiso 1 1 calc R U . . .
H38B H 0.074577 0.549581 0.706979 0.034 Uiso 1 1 calc R U . . .
H38C H 0.080372 0.671230 0.681252 0.034 Uiso 1 1 calc R U . . .
C39 C 0.09321(8) 0.52519(11) 0.60552(4) 0.0176(2) Uani 1 1 d . . . . .
C40 C 0.06717(9) 0.62281(11) 0.57782(4) 0.0201(3) Uani 1 1 d . . . . .
C41 C -0.01850(9) 0.62122(12) 0.55059(5) 0.0242(3) Uani 1 1 d . . . . .
H41 H -0.036215 0.685188 0.531017 0.029 Uiso 1 1 calc R U . . .
C42 C -0.07843(9) 0.52889(12) 0.55131(5) 0.0255(3) Uani 1 1 d . . . . .
H42 H -0.136865 0.530030 0.532753 0.031 Uiso 1 1 calc R U . . .
C43 C -0.05259(9) 0.43482(12) 0.57927(5) 0.0235(3) Uani 1 1 d . . . . .
H43 H -0.094314 0.372017 0.580172 0.028 Uiso 1 1 calc R U . . .
C44 C 0.03358(9) 0.43049(11) 0.60617(4) 0.0188(2) Uani 1 1 d . . . . .
C45 C 0.06072(9) 0.32216(11) 0.63388(4) 0.0202(3) Uani 1 1 d . . . . .
H45 H 0.124014 0.334498 0.650767 0.024 Uiso 1 1 calc R U . . .
C46 C 0.06922(10) 0.22289(12) 0.59803(5) 0.0282(3) Uani 1 1 d . . . . .
H46A H 0.095477 0.156782 0.615727 0.042 Uiso 1 1 calc R U . . .
H46B H 0.110795 0.244499 0.572088 0.042 Uiso 1 1 calc R U . . .
H46C H 0.006806 0.203952 0.583362 0.042 Uiso 1 1 calc R U . . .
C47 C -0.00839(10) 0.29362(13) 0.67328(5) 0.0289(3) Uani 1 1 d . . . . .
H47A H 0.013920 0.226517 0.691656 0.043 Uiso 1 1 calc R U . . .
H47B H -0.070630 0.278110 0.657585 0.043 Uiso 1 1 calc R U . . .
H47C H -0.012660 0.357979 0.695802 0.043 Uiso 1 1 calc R U . . .
C48 C 0.13152(9) 0.72589(11) 0.57544(5) 0.0224(3) Uani 1 1 d . . . . .
H48 H 0.174260 0.725828 0.605765 0.027 Uiso 1 1 calc R U . . .
C49 C 0.19301(11) 0.71755(13) 0.53118(6) 0.0336(3) Uani 1 1 d . . . . .
H49A H 0.235925 0.782580 0.531122 0.050 Uiso 1 1 calc R U . . .
H49B H 0.152834 0.717627 0.500852 0.050 Uiso 1 1 calc R U . . .
H49C H 0.229608 0.647115 0.533238 0.050 Uiso 1 1 calc R U . . .
C50 C 0.07759(10) 0.83799(12) 0.57401(5) 0.0281(3) Uani 1 1 d . . . . .
H50A H 0.122057 0.901106 0.578516 0.042 Uiso 1 1 calc R U . . .
H50B H 0.033430 0.839056 0.600371 0.042 Uiso 1 1 calc R U . . .
H50C H 0.042690 0.845739 0.542230 0.042 Uiso 1 1 calc R U . . .
C29 C 0.66797(9) 0.55898(12) 0.60716(5) 0.0242(3) Uani 1 1 d . . . . .
H29 H 0.733906 0.565330 0.603932 0.029 Uiso 1 1 calc R U . . .
C19 C 0.53607(9) 0.17030(11) 0.58216(4) 0.0191(2) Uani 1 1 d . . . . .
C24 C 0.26295(11) 0.03988(13) 0.50818(5) 0.0323(3) Uani 1 1 d . . . . .
H24A H 0.196387 0.034278 0.497228 0.049 Uiso 1 1 calc R U . . .
H24B H 0.273744 -0.001466 0.539138 0.049 Uiso 1 1 calc R U . . .
H24C H 0.301793 0.006906 0.483215 0.049 Uiso 1 1 calc R U . . .
C25 C 0.24921(10) 0.23304(13) 0.47214(5) 0.0282(3) Uani 1 1 d . . . . .
H25A H 0.180459 0.226450 0.470218 0.042 Uiso 1 1 calc R U . . .
H25B H 0.274239 0.203251 0.441929 0.042 Uiso 1 1 calc R U . . .
H25C H 0.267010 0.312973 0.476083 0.042 Uiso 1 1 calc R U . . .
Al2 Al 0.28417(3) 0.43387(3) 0.60244(2) 0.01596(8) Uani 1 1 d D . . . .
N2 N 0.37915(7) 0.12349(9) 0.61168(3) 0.0169(2) Uani 1 1 d . . . . .
C23 C 0.28953(9) 0.16532(11) 0.51594(4) 0.0209(3) Uani 1 1 d . . . . .
H23 H 0.257299 0.192244 0.545486 0.025 Uiso 1 1 calc R U . . .
C28 C 0.61244(9) 0.50679(12) 0.57036(5) 0.0237(3) Uani 1 1 d . . . . .
H28 H 0.641154 0.477832 0.542305 0.028 Uiso 1 1 calc R U . . .
C27 C 0.51529(9) 0.49591(11) 0.57368(4) 0.0205(3) Uani 1 1 d . . . . .
H27 H 0.477190 0.460376 0.548463 0.025 Uiso 1 1 calc R U . . .
C26 C 0.47685(8) 0.53932(10) 0.61546(4) 0.0170(2) Uani 1 1 d . . . . .
H1A H 0.4276(9) 0.2863(13) 0.6823(5) 0.025(4) Uiso 1 1 d D . . . .
H2A H 0.2697(10) 0.4427(13) 0.5467(5) 0.028(4) Uiso 1 1 d D . . . .


_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
C1 C2 1.3862(18) . ?
C1 C6 1.3973(17) . ?
C1 N1 1.4215(15) . ?
Al1 H1A 1.519(12) . ?
Al1 N1 1.9235(11) . ?
Al1 N2 1.9407(11) . ?
Al1 Al2 2.6007(6) . ?
N1 C10 1.3476(16) . ?
C2 C3 1.3985(17) . ?
C3 C4 1.390(2) . ?
N4 C37 1.3417(15) . ?
N4 C39 1.4455(15) . ?
N4 Al2 1.9391(11) . ?
C4 C5 1.396(2) . ?
C5 C6 1.3811(17) . ?
C6 C7 1.5127(17) . ?
C7 C9 1.5339(17) . ?
C7 C10 1.5351(16) . ?
C7 C8 1.5418(17) . ?
C10 C11 1.3841(17) . ?
C17 C18 1.3847(18) . ?
C17 C16 1.3857(18) . ?
C11 C12 1.4156(17) . ?
C12 N2 1.3251(16) . ?
C12 C13 1.5058(17) . ?
C15 C16 1.3926(17) . ?
C15 C14 1.4154(16) . ?
C15 C23 1.5242(18) . ?
C18 C19 1.3968(17) . ?
C20 C19 1.5234(17) . ?
C20 C21 1.531(2) . ?
C20 C22 1.535(2) . ?
C14 C19 1.4014(17) . ?
C14 N2 1.4543(15) . ?
N3 C35 1.3422(15) . ?
N3 C26 1.4187(15) . ?
N3 Al2 1.9257(11) . ?
C30 C31 1.3812(18) . ?
C30 C29 1.4008(18) . ?
C31 C26 1.3941(17) . ?
C31 C32 1.5120(17) . ?
C32 C35 1.5291(17) . ?
C32 C33 1.5309(18) . ?
C32 C34 1.5445(17) . ?
C35 C36 1.3975(17) . ?
C36 C37 1.3985(17) . ?
C37 C38 1.5100(17) . ?
C39 C44 1.4028(18) . ?
C39 C40 1.4148(18) . ?
C40 C41 1.3933(18) . ?
C40 C48 1.5247(18) . ?
C41 C42 1.3833(19) . ?
C42 C43 1.3842(19) . ?
C43 C44 1.3958(17) . ?
C44 C45 1.5229(17) . ?
C45 C47 1.5325(18) . ?
C45 C46 1.5338(18) . ?
C48 C50 1.5274(19) . ?
C48 C49 1.5317(19) . ?
C29 C28 1.3875(19) . ?
C24 C23 1.538(2) . ?
C25 C23 1.5233(18) . ?
Al2 H2A 1.528(13) . ?
C28 C27 1.3960(18) . ?
C27 C26 1.3880(16) . ?

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
C2 C1 C6 121.84(11) . . ?
C2 C1 N1 127.00(11) . . ?
C6 C1 N1 111.12(11) . . ?
H1A Al1 N1 104.9(5) . . ?
H1A Al1 N2 106.3(6) . . ?
N1 Al1 N2 93.27(5) . . ?
H1A Al1 Al2 107.6(6) . . ?
N1 Al1 Al2 124.92(4) . . ?
N2 Al1 Al2 117.79(3) . . ?
C10 N1 C1 108.04(10) . . ?
C10 N1 Al1 125.25(8) . . ?
C1 N1 Al1 126.29(8) . . ?
C1 C2 C3 117.29(12) . . ?
C4 C3 C2 121.41(13) . . ?
C37 N4 C39 119.42(10) . . ?
C37 N4 Al2 121.40(8) . . ?
C39 N4 Al2 119.07(7) . . ?
C3 C4 C5 120.34(12) . . ?
C6 C5 C4 118.88(12) . . ?
C5 C6 C1 120.23(12) . . ?
C5 C6 C7 131.41(12) . . ?
C1 C6 C7 108.33(10) . . ?
C6 C7 C9 112.50(10) . . ?
C6 C7 C10 100.50(10) . . ?
C9 C7 C10 112.10(10) . . ?
C6 C7 C8 111.66(10) . . ?
C9 C7 C8 110.02(11) . . ?
C10 C7 C8 109.75(10) . . ?
N1 C10 C11 125.41(11) . . ?
N1 C10 C7 111.68(10) . . ?
C11 C10 C7 122.88(11) . . ?
C18 C17 C16 120.01(12) . . ?
C10 C11 C12 125.64(12) . . ?
N2 C12 C11 122.39(11) . . ?
N2 C12 C13 120.42(11) . . ?
C11 C12 C13 117.16(11) . . ?
C16 C15 C14 117.54(11) . . ?
C16 C15 C23 121.20(11) . . ?
C14 C15 C23 121.26(11) . . ?
C17 C18 C19 121.08(12) . . ?
C19 C20 C21 111.45(11) . . ?
C19 C20 C22 111.58(11) . . ?
C21 C20 C22 109.78(12) . . ?
C17 C16 C15 121.44(11) . . ?
C19 C14 C15 121.84(11) . . ?
C19 C14 N2 120.22(10) . . ?
C15 C14 N2 117.70(11) . . ?
C35 N3 C26 108.38(10) . . ?
C35 N3 Al2 119.17(8) . . ?
C26 N3 Al2 127.98(8) . . ?
C31 C30 C29 118.40(12) . . ?
C30 C31 C26 120.27(11) . . ?
C30 C31 C32 131.18(11) . . ?
C26 C31 C32 108.47(10) . . ?
C31 C32 C35 100.43(9) . . ?
C31 C32 C33 113.57(10) . . ?
C35 C32 C33 113.22(10) . . ?
C31 C32 C34 110.35(10) . . ?
C35 C32 C34 108.57(10) . . ?
C33 C32 C34 110.27(10) . . ?
N3 C35 C36 124.52(11) . . ?
N3 C35 C32 111.81(10) . . ?
C36 C35 C32 123.66(10) . . ?
C35 C36 C37 125.58(11) . . ?
N4 C37 C36 122.33(11) . . ?
N4 C37 C38 119.51(11) . . ?
C36 C37 C38 118.17(10) . . ?
C44 C39 C40 120.83(11) . . ?
C44 C39 N4 120.56(11) . . ?
C40 C39 N4 118.48(11) . . ?
C41 C40 C39 118.06(12) . . ?
C41 C40 C48 119.89(11) . . ?
C39 C40 C48 122.00(11) . . ?
C42 C41 C40 121.70(12) . . ?
C41 C42 C43 119.48(12) . . ?
C42 C43 C44 121.26(12) . . ?
C43 C44 C39 118.63(12) . . ?
C43 C44 C45 118.94(11) . . ?
C39 C44 C45 122.41(11) . . ?
C44 C45 C47 112.14(11) . . ?
C44 C45 C46 110.46(10) . . ?
C47 C45 C46 110.80(11) . . ?
C40 C48 C50 112.85(11) . . ?
C40 C48 C49 110.62(11) . . ?
C50 C48 C49 110.04(11) . . ?
C28 C29 C30 120.68(12) . . ?
C18 C19 C14 118.03(11) . . ?
C18 C19 C20 119.17(11) . . ?
C14 C19 C20 122.79(11) . . ?
H2A Al2 N3 111.3(6) . . ?
H2A Al2 N4 107.1(6) . . ?
N3 Al2 N4 92.60(5) . . ?
H2A Al2 Al1 125.0(6) . . ?
N3 Al2 Al1 97.89(4) . . ?
N4 Al2 Al1 117.33(4) . . ?
C12 N2 C14 120.52(10) . . ?
C12 N2 Al1 127.36(8) . . ?
C14 N2 Al1 111.81(8) . . ?
C25 C23 C15 113.40(11) . . ?
C25 C23 C24 108.43(11) . . ?
C15 C23 C24 113.00(11) . . ?
C29 C28 C27 121.42(12) . . ?
C26 C27 C28 117.03(12) . . ?
C27 C26 C31 122.18(11) . . ?
C27 C26 N3 127.01(11) . . ?
C31 C26 N3 110.79(10) . . ?

_refine_diff_density_max         0.289
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.046



####################################################################### 
# 
# 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_Al
_database_code_depnum_ccdc_archive 'CCDC 2313966'
_audit_update_record             
;
2023-12-12 deposited with the CCDC.	2024-07-29 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         'C75 H93 Al2 N6 Na, 2(C6 H14)'
_chemical_formula_sum            'C87 H121 Al2 N6 Na'
_chemical_formula_weight         1327.84

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'
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                   13.176(2)
_cell_length_b                   22.183(2)
_cell_length_c                   28.270(3)
_cell_angle_alpha                87.90(2)
_cell_angle_beta                 77.90(2)
_cell_angle_gamma                78.68(3)
_cell_volume                     7922.0(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9774
_cell_measurement_theta_min      2.2105
_cell_measurement_theta_max      24.6665

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_F_000             2888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.089
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6651
_exptl_absorpt_correction_T_max  0.7452
_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                   'Incoatec Microsource'
_diffrn_detector_type            'Bruker Photon III C7 CMOS'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            142190
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         0.737
_diffrn_reflns_theta_max         25.391
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             29029
_reflns_number_gt                18841
_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 v2012.2'
_computing_cell_refinement       'Bruker SAINT V8.40A'
_computing_data_reduction        'Bruker SAINT V8.40A'
_computing_structure_solution    'SHELXT(Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXle Rev: 1387'
_computing_publication_material  'ShelXle Rev: 1387'
_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)+(0.0509P)²+4.2791P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00144(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         29029
_refine_ls_number_parameters     2070
_refine_ls_number_restraints     2790
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1359
_refine_ls_wR_factor_gt          0.1169
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.289
_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
N1 N 0.70521(15) 0.17002(9) 0.34678(7) 0.0198(5) Uani 1 1 d . . . . .
C1 C 0.78712(19) 0.19512(10) 0.31587(9) 0.0209(6) Uani 1 1 d . . . . .
N2 N 0.55077(16) 0.10356(8) 0.39275(7) 0.0204(5) Uani 1 1 d . . . . .
C2 C 0.8025(2) 0.20256(11) 0.26639(9) 0.0236(6) Uani 1 1 d . . . . .
H2 H 0.756331 0.190485 0.248467 0.028 Uiso 1 1 calc R U . . .
N3 N 0.50400(15) 0.18467(8) 0.29423(7) 0.0187(4) Uani 1 1 d . . . . .
C3 C 0.8882(2) 0.22841(11) 0.24364(9) 0.0271(6) Uani 1 1 d . . . . .
H3 H 0.899710 0.234756 0.209669 0.033 Uiso 1 1 calc R U . . .
C4 C 0.9570(2) 0.24509(11) 0.26947(10) 0.0285(6) Uani 1 1 d . . . . .
H4 H 1.015882 0.261736 0.253020 0.034 Uiso 1 1 calc R U . . .
C7 C 0.8159(2) 0.19986(12) 0.39507(9) 0.0263(6) Uani 1 1 d . . . . .
N8 N 0.35765(16) 0.62503(9) 0.35203(7) 0.0211(5) Uani 1 1 d . . . . .
C8 C 0.7913(2) 0.25726(12) 0.42751(10) 0.0345(7) Uani 1 1 d . . . . .
H8A H 0.856631 0.272422 0.426811 0.052 Uiso 1 1 calc R U . . .
H8B H 0.761363 0.246634 0.460773 0.052 Uiso 1 1 calc R U . . .
H8C H 0.740268 0.289301 0.415597 0.052 Uiso 1 1 calc R U . . .
N9 N 0.59502(16) 0.66416(8) 0.31232(7) 0.0197(5) Uani 1 1 d . . . . .
C9 C 0.8959(2) 0.14928(13) 0.41418(10) 0.0372(7) Uani 1 1 d . . . . .
H9A H 0.909493 0.112065 0.394398 0.056 Uiso 1 1 calc R U . . .
H9B H 0.866747 0.140004 0.447869 0.056 Uiso 1 1 calc R U . . .
H9C H 0.962315 0.163737 0.412384 0.056 Uiso 1 1 calc R U . . .
N10 N 0.75781(15) 0.54121(9) 0.26391(7) 0.0202(5) Uani 1 1 d . . . . .
C54 C 0.6194(2) 0.37452(11) 0.15705(9) 0.0269(6) Uani 1 1 d . . . . .
H54 H 0.614414 0.416685 0.148580 0.032 Uiso 1 1 calc R U . . .
C53 C 0.5664(2) 0.35833(11) 0.20181(9) 0.0257(6) Uani 1 1 d . . . . .
H53 H 0.525985 0.389701 0.223811 0.031 Uiso 1 1 calc R U . . .
C52 C 0.5712(2) 0.29681(11) 0.21535(9) 0.0232(6) Uani 1 1 d . . . . .
H52 H 0.535808 0.285941 0.246393 0.028 Uiso 1 1 calc R U . . .
C10 C 0.7174(2) 0.17425(11) 0.39261(9) 0.0223(6) Uani 1 1 d . . . . .
Al1 Al 0.59478(6) 0.13484(3) 0.32881(2) 0.01828(17) Uani 1 1 d . . . . .
Na1 Na 0.72245(8) -0.03280(5) 0.19897(4) 0.0338(3) Uani 1 1 d . . . . .
C11 C 0.6509(2) 0.15637(11) 0.43331(9) 0.0254(6) Uani 1 1 d . . . . .
H11 H 0.658810 0.169177 0.463818 0.030 Uiso 1 1 calc R U . . .
C19 C 0.5553(2) -0.00751(11) 0.39609(8) 0.0234(6) Uani 1 1 d . . . . .
C40 C 0.59268(18) 0.02524(10) 0.27206(8) 0.0185(5) Uani 1 1 d . . . . .
H40 H 0.600166 -0.009825 0.292289 0.022 Uiso 1 1 calc R U . . .
Al2 Al 0.57504(6) 0.14082(3) 0.23778(2) 0.01853(17) Uani 1 1 d . . . . .
Na2 Na 0.71253(9) 0.46818(5) 0.19463(4) 0.0362(3) Uani 1 1 d . . . . .
C27 C 0.38488(19) 0.26321(10) 0.35194(9) 0.0209(6) Uani 1 1 d . . . . .
C28 C 0.2870(2) 0.30153(11) 0.36639(9) 0.0257(6) Uani 1 1 d . . . . .
H28 H 0.270350 0.320909 0.397216 0.031 Uiso 1 1 calc R U . . .
C15 C 0.3849(2) 0.06393(11) 0.40087(9) 0.0242(6) Uani 1 1 d . . . . .
C29 C 0.2134(2) 0.31235(11) 0.33753(10) 0.0290(6) Uani 1 1 d . . . . .
H29 H 0.145790 0.337428 0.348538 0.035 Uiso 1 1 calc R U . . .
C12 C 0.5739(2) 0.12146(11) 0.43358(9) 0.0234(6) Uani 1 1 d . . . . .
C32 C 0.4658(2) 0.26039(11) 0.38345(8) 0.0223(6) Uani 1 1 d . . . . .
H32 H 0.508482 0.217632 0.380875 0.027 Uiso 1 1 calc R U . . .
C34 C 0.5415(2) 0.30350(11) 0.36299(9) 0.0274(6) Uani 1 1 d . . . . .
H34A H 0.576850 0.291107 0.329760 0.041 Uiso 1 1 calc R U . . .
H34B H 0.594514 0.301287 0.382980 0.041 Uiso 1 1 calc R U . . .
H34C H 0.501569 0.345734 0.363112 0.041 Uiso 1 1 calc R U . . .
C36 C 0.2798(2) 0.17463(12) 0.22412(10) 0.0304(6) Uani 1 1 d . . . . .
H36A H 0.290890 0.158811 0.191144 0.046 Uiso 1 1 calc R U . . .
H36B H 0.205763 0.195066 0.234711 0.046 Uiso 1 1 calc R U . . .
H36C H 0.296582 0.140482 0.245939 0.046 Uiso 1 1 calc R U . . .
N4 N 0.51783(15) 0.08243(9) 0.21091(7) 0.0197(5) Uani 1 1 d . . . . .
C16 C 0.3352(2) 0.01312(12) 0.40490(9) 0.0292(6) Uani 1 1 d . . . . .
H16 H 0.260648 0.019449 0.408058 0.035 Uiso 1 1 calc R U . . .
C14 C 0.4941(2) 0.05269(11) 0.39695(8) 0.0224(6) Uani 1 1 d . . . . .
C13 C 0.5145(2) 0.10491(12) 0.48224(8) 0.0290(6) Uani 1 1 d . . . . .
H13A H 0.501802 0.062965 0.481046 0.044 Uiso 1 1 calc R U . . .
H13B H 0.446618 0.133635 0.490663 0.044 Uiso 1 1 calc R U . . .
H13C H 0.556341 0.107342 0.506721 0.044 Uiso 1 1 calc R U . . .
C17 C 0.3930(2) -0.04603(12) 0.40436(9) 0.0314(7) Uani 1 1 d . . . . .
H17 H 0.357961 -0.079969 0.407193 0.038 Uiso 1 1 calc R U . . .
C20 C 0.6744(2) -0.01999(11) 0.39210(9) 0.0278(6) Uani 1 1 d . . . . .
H20 H 0.701477 0.015798 0.375102 0.033 Uiso 1 1 calc R U . . .
C18 C 0.5010(2) -0.05606(12) 0.39975(9) 0.0290(6) Uani 1 1 d . . . . .
H18 H 0.539587 -0.097085 0.399035 0.035 Uiso 1 1 calc R U . . .
C21 C 0.7057(2) -0.02546(14) 0.44155(10) 0.0375(7) Uani 1 1 d . . . . .
H21A H 0.782958 -0.033406 0.436967 0.056 Uiso 1 1 calc R U . . .
H21B H 0.678276 -0.059445 0.459593 0.056 Uiso 1 1 calc R U . . .
H21C H 0.675848 0.012961 0.459703 0.056 Uiso 1 1 calc R U . . .
C58 C 0.6870(2) 0.21085(12) 0.06382(9) 0.0322(7) Uani 1 1 d . . . . .
H58A H 0.703023 0.244968 0.042377 0.048 Uiso 1 1 calc R U . . .
H58B H 0.610195 0.215473 0.074707 0.048 Uiso 1 1 calc R U . . .
H58C H 0.715163 0.171848 0.046270 0.048 Uiso 1 1 calc R U . . .
C57 C 0.7383(2) 0.21123(11) 0.10799(8) 0.0220(6) Uani 1 1 d . . . . .
C56 C 0.68396(19) 0.26839(11) 0.13710(8) 0.0202(5) Uani 1 1 d . . . . .
C25 C 0.2610(2) 0.13498(12) 0.35824(10) 0.0335(7) Uani 1 1 d . . . . .
H25A H 0.312719 0.124570 0.327921 0.050 Uiso 1 1 calc R U . . .
H25B H 0.223695 0.177635 0.356976 0.050 Uiso 1 1 calc R U . . .
H25C H 0.209943 0.107478 0.362720 0.050 Uiso 1 1 calc R U . . .
C23 C 0.3179(2) 0.12762(11) 0.40035(9) 0.0267(6) Uani 1 1 d . . . . .
H23 H 0.366307 0.157823 0.395810 0.032 Uiso 1 1 calc R U . . .
C24 C 0.2377(2) 0.14339(13) 0.44825(10) 0.0407(7) Uani 1 1 d . . . . .
H24A H 0.198195 0.185521 0.446899 0.061 Uiso 1 1 calc R U . . .
H24B H 0.275268 0.139910 0.474983 0.061 Uiso 1 1 calc R U . . .
H24C H 0.188406 0.114783 0.453398 0.061 Uiso 1 1 calc R U . . .
N6 N 0.81980(16) -0.00404(9) 0.12532(7) 0.0219(5) Uani 1 1 d . . . . .
C62 C 0.8094(2) 0.05256(11) 0.10933(9) 0.0224(6) Uani 1 1 d . . . . .
C61 C 0.74619(19) 0.09846(11) 0.14368(8) 0.0218(6) Uani 1 1 d . . . . .
H61 H 0.721666 0.080423 0.173858 0.026 Uiso 1 1 calc R U . . .
C22 C 0.7317(2) -0.07791(12) 0.36241(10) 0.0385(7) Uani 1 1 d . . . . .
H22A H 0.708639 -0.076570 0.331535 0.058 Uiso 1 1 calc R U . . .
H22B H 0.714728 -0.114452 0.380468 0.058 Uiso 1 1 calc R U . . .
H22C H 0.808214 -0.079680 0.356279 0.058 Uiso 1 1 calc R U . . .
C60 C 0.71163(19) 0.16086(11) 0.14493(8) 0.0197(5) Uani 1 1 d . . . . .
C59 C 0.8571(2) 0.21067(12) 0.09402(9) 0.0292(6) Uani 1 1 d . . . . .
H59A H 0.892666 0.173544 0.075080 0.044 Uiso 1 1 calc R U . . .
H59B H 0.885451 0.210996 0.123376 0.044 Uiso 1 1 calc R U . . .
H59C H 0.869165 0.247112 0.074648 0.044 Uiso 1 1 calc R U . . .
C31 C 0.3369(2) 0.24631(11) 0.27574(9) 0.0233(6) Uani 1 1 d . . . . .
C30 C 0.2404(2) 0.28584(11) 0.29226(9) 0.0263(6) Uani 1 1 d . . . . .
H30 H 0.191497 0.294822 0.271435 0.032 Uiso 1 1 calc R U . . .
C26 C 0.41132(19) 0.23022(10) 0.30657(8) 0.0198(5) Uani 1 1 d . . . . .
C33 C 0.4191(2) 0.27357(12) 0.43736(9) 0.0280(6) Uani 1 1 d . . . . .
H33A H 0.383247 0.316696 0.441666 0.042 Uiso 1 1 calc R U . . .
H33B H 0.476102 0.265518 0.455490 0.042 Uiso 1 1 calc R U . . .
H33C H 0.368210 0.246903 0.449337 0.042 Uiso 1 1 calc R U . . .
C39 C 0.77412(19) 0.04890(11) 0.26841(9) 0.0241(6) Uani 1 1 d . . . . .
H39A H 0.803299 0.038913 0.234162 0.036 Uiso 1 1 calc R U . . .
H39B H 0.785212 0.011560 0.287787 0.036 Uiso 1 1 calc R U . . .
H39C H 0.809794 0.079368 0.278766 0.036 Uiso 1 1 calc R U . . .
C38 C 0.65475(19) 0.07540(10) 0.27549(8) 0.0191(5) Uani 1 1 d . . . . .
C35 C 0.3520(2) 0.22087(11) 0.22502(9) 0.0251(6) Uani 1 1 d . . . . .
H35 H 0.426834 0.198288 0.215538 0.030 Uiso 1 1 calc R U . . .
C43 C 0.3537(2) -0.00711(12) 0.26417(9) 0.0306(6) Uani 1 1 d . . . . .
H43A H 0.318145 0.036153 0.265953 0.046 Uiso 1 1 calc R U . . .
H43B H 0.365847 -0.020878 0.296208 0.046 Uiso 1 1 calc R U . . .
H43C H 0.309202 -0.032112 0.253354 0.046 Uiso 1 1 calc R U . . .
C42 C 0.46052(19) -0.01418(11) 0.22802(9) 0.0209(6) Uani 1 1 d . . . . .
C41 C 0.52710(19) 0.02983(10) 0.24068(8) 0.0190(5) Uani 1 1 d . . . . .
C46 C 0.4047(2) -0.01209(12) 0.14332(9) 0.0272(6) Uani 1 1 d . . . . .
H46 H 0.379302 -0.049513 0.148521 0.033 Uiso 1 1 calc R U . . .
C45 C 0.44534(19) 0.01084(11) 0.17846(9) 0.0214(6) Uani 1 1 d . . . . .
C44 C 0.5154(2) -0.08202(11) 0.22619(10) 0.0288(6) Uani 1 1 d . . . . .
H44A H 0.466673 -0.107658 0.220183 0.043 Uiso 1 1 calc R U . . .
H44B H 0.536024 -0.093532 0.257136 0.043 Uiso 1 1 calc R U . . .
H44C H 0.578522 -0.088216 0.200096 0.043 Uiso 1 1 calc R U . . .
C49 C 0.4761(2) 0.09942(11) 0.12849(9) 0.0256(6) Uani 1 1 d . . . . .
H49 H 0.499824 0.137380 0.123480 0.031 Uiso 1 1 calc R U . . .
C48 C 0.4376(2) 0.07477(12) 0.09284(9) 0.0277(6) Uani 1 1 d . . . . .
H48 H 0.436294 0.095907 0.063073 0.033 Uiso 1 1 calc R U . . .
C47 C 0.4010(2) 0.01994(12) 0.09994(9) 0.0287(6) Uani 1 1 d . . . . .
H47 H 0.373596 0.004202 0.075475 0.034 Uiso 1 1 calc R U . . .
C37 C 0.3343(2) 0.27146(13) 0.18729(10) 0.0350(7) Uani 1 1 d . . . . .
H37A H 0.356713 0.253392 0.154757 0.052 Uiso 1 1 calc R U . . .
H37B H 0.375831 0.302759 0.190198 0.052 Uiso 1 1 calc R U . . .
H37C H 0.259073 0.290472 0.192872 0.052 Uiso 1 1 calc R U . . .
N5 N 0.64208(15) 0.18728(8) 0.18625(7) 0.0192(5) Uani 1 1 d . . . . .
C5 C 0.9403(2) 0.23755(11) 0.31927(10) 0.0276(6) Uani 1 1 d . . . . .
H5 H 0.987052 0.249103 0.337159 0.033 Uiso 1 1 calc R U . . .
C51 C 0.62910(19) 0.25212(10) 0.18207(8) 0.0189(5) Uani 1 1 d . . . . .
C50 C 0.47933(19) 0.06756(11) 0.17150(9) 0.0207(6) Uani 1 1 d . . . . .
C55 C 0.6798(2) 0.32959(11) 0.12440(9) 0.0269(6) Uani 1 1 d . . . . .
H55 H 0.717623 0.340605 0.093928 0.032 Uiso 1 1 calc R U . . .
C6 C 0.85454(19) 0.21296(11) 0.34239(9) 0.0229(6) Uani 1 1 d . . . . .
C65 C 0.8257(2) -0.08711(11) 0.06970(8) 0.0230(6) Uani 1 1 d . . . . .
C64 C 0.8801(2) -0.05364(11) 0.09396(8) 0.0222(6) Uani 1 1 d . . . . .
C63 C 0.8620(2) 0.06567(12) 0.05833(9) 0.0350(7) Uani 1 1 d . . . . .
H63A H 0.859396 0.032593 0.036816 0.052 Uiso 1 1 calc R U . . .
H63B H 0.935860 0.068097 0.057320 0.052 Uiso 1 1 calc R U . . .
H63C H 0.824831 0.104836 0.047691 0.052 Uiso 1 1 calc R U . . .
C68 C 1.0443(2) -0.12182(12) 0.06260(9) 0.0302(6) Uani 1 1 d . . . . .
H68 H 1.118312 -0.134589 0.060421 0.036 Uiso 1 1 calc R U . . .
C67 C 0.9920(2) -0.15444(11) 0.03778(9) 0.0288(6) Uani 1 1 d . . . . .
H67 H 1.030542 -0.188794 0.018341 0.035 Uiso 1 1 calc R U . . .
C66 C 0.8845(2) -0.13715(11) 0.04126(9) 0.0266(6) Uani 1 1 d . . . . .
H66 H 0.849737 -0.159726 0.023954 0.032 Uiso 1 1 calc R U . . .
Al3 Al 0.47154(6) 0.64277(3) 0.30128(3) 0.01920(17) Uani 1 1 d . . . . .
C69 C 0.9898(2) -0.07057(11) 0.09071(9) 0.0247(6) Uani 1 1 d D . . . .
N7 N 0.37910(16) 0.70439(9) 0.27146(7) 0.0206(5) Uani 1 1 d . . . . .
C70 C 1.0479(2) -0.03504(13) 0.11772(9) 0.0308(6) Uani 1 1 d D U . . .
H70 H 1.008810 0.008562 0.120573 0.037 Uiso 0.738(18) 1 calc R U P A 1
H70A H 0.996767 0.000181 0.135634 0.037 Uiso 0.262(18) 1 calc R U P A 2
C71 C 1.0473(6) -0.0599(3) 0.1698(2) 0.0382(16) Uani 0.738(18) 1 d D U P A 1
H71A H 1.085185 -0.036177 0.186250 0.057 Uiso 0.738(18) 1 calc R U P A 1
H71B H 0.974112 -0.055982 0.187787 0.057 Uiso 0.738(18) 1 calc R U P A 1
H71C H 1.082253 -0.103290 0.168315 0.057 Uiso 0.738(18) 1 calc R U P A 1
C72 C 1.1631(5) -0.0343(5) 0.0936(3) 0.056(2) Uani 0.738(18) 1 d D U P A 1
H72A H 1.193488 -0.010438 0.113608 0.084 Uiso 0.738(18) 1 calc R U P A 1
H72B H 1.203641 -0.076514 0.090205 0.084 Uiso 0.738(18) 1 calc R U P A 1
H72C H 1.165875 -0.015460 0.061572 0.084 Uiso 0.738(18) 1 calc R U P A 1
C71A C 1.099(2) -0.0757(8) 0.1522(10) 0.062(6) Uani 0.262(18) 1 d D U P A 2
H71D H 1.135775 -0.052329 0.169337 0.093 Uiso 0.262(18) 1 calc R U P A 2
H71E H 1.044576 -0.091933 0.175586 0.093 Uiso 0.262(18) 1 calc R U P A 2
H71F H 1.149435 -0.109919 0.134517 0.093 Uiso 0.262(18) 1 calc R U P A 2
C72A C 1.130(2) -0.0104(12) 0.0786(6) 0.053(6) Uani 0.262(18) 1 d D U P A 2
H72D H 1.093285 0.016329 0.056477 0.080 Uiso 0.262(18) 1 calc R U P A 2
H72E H 1.169780 0.013157 0.094001 0.080 Uiso 0.262(18) 1 calc R U P A 2
H72F H 1.178472 -0.044925 0.060410 0.080 Uiso 0.262(18) 1 calc R U P A 2
C74 C 0.6534(2) -0.12469(12) 0.09001(10) 0.0347(7) Uani 1 1 d . . . . .
H74A H 0.674344 -0.155873 0.064312 0.052 Uiso 1 1 calc R U . . .
H74B H 0.576461 -0.110833 0.096571 0.052 Uiso 1 1 calc R U . . .
H74C H 0.675133 -0.142410 0.119450 0.052 Uiso 1 1 calc R U . . .
C73 C 0.7070(2) -0.07002(11) 0.07396(9) 0.0257(6) Uani 1 1 d . . . . .
H73 H 0.679034 -0.037536 0.099530 0.031 Uiso 1 1 calc R U . . .
C75 C 0.6779(2) -0.04294(13) 0.02683(10) 0.0389(7) Uani 1 1 d . . . . .
H75A H 0.706740 -0.005473 0.018896 0.058 Uiso 1 1 calc R U . . .
H75B H 0.600725 -0.033024 0.030867 0.058 Uiso 1 1 calc R U . . .
H75C H 0.707548 -0.073015 0.000590 0.058 Uiso 1 1 calc R U . . .
C76 C 0.4036(2) 0.73496(11) 0.22615(9) 0.0216(6) Uani 1 1 d . . . . .
C77 C 0.4992(2) 0.72753(11) 0.19348(9) 0.0233(6) Uani 1 1 d . . . . .
H77 H 0.558845 0.698477 0.198974 0.028 Uiso 1 1 calc R U . . .
C78 C 0.5052(2) 0.76398(11) 0.15224(9) 0.0266(6) Uani 1 1 d . . . . .
H78 H 0.570140 0.759749 0.129289 0.032 Uiso 1 1 calc R U . . .
C79 C 0.4188(2) 0.80614(12) 0.14399(9) 0.0283(6) Uani 1 1 d . . . . .
H79 H 0.424866 0.830506 0.115562 0.034 Uiso 1 1 calc R U . . .
C80 C 0.3227(2) 0.81321(11) 0.17700(9) 0.0263(6) Uani 1 1 d . . . . .
H80 H 0.262982 0.842122 0.171418 0.032 Uiso 1 1 calc R U . . .
C81 C 0.3161(2) 0.77736(11) 0.21800(9) 0.0226(6) Uani 1 1 d . . . . .
C82 C 0.2231(2) 0.77307(11) 0.25863(9) 0.0261(6) Uani 1 1 d . . . . .
C83 C 0.1419(2) 0.74357(13) 0.24065(10) 0.0348(7) Uani 1 1 d . . . . .
H83A H 0.113205 0.769943 0.216086 0.052 Uiso 1 1 calc R U . . .
H83B H 0.084257 0.738805 0.267872 0.052 Uiso 1 1 calc R U . . .
H83C H 0.176330 0.703148 0.226510 0.052 Uiso 1 1 calc R U . . .
C84 C 0.1680(2) 0.83507(12) 0.28287(10) 0.0363(7) Uani 1 1 d . . . . .
H84A H 0.135223 0.861918 0.259688 0.055 Uiso 1 1 calc R U . . .
H84B H 0.220278 0.854426 0.293493 0.055 Uiso 1 1 calc R U . . .
H84C H 0.113508 0.828437 0.310908 0.055 Uiso 1 1 calc R U . . .
C85 C 0.2775(2) 0.72733(11) 0.29179(9) 0.0230(6) Uani 1 1 d . . . . .
C86 C 0.2249(2) 0.71037(11) 0.33650(9) 0.0269(6) Uani 1 1 d . . . . .
H86 H 0.157439 0.734662 0.349271 0.032 Uiso 1 1 calc R U . . .
C87 C 0.2614(2) 0.66101(11) 0.36468(9) 0.0245(6) Uani 1 1 d . . . . .
C88 C 0.1878(2) 0.64980(12) 0.41134(9) 0.0333(7) Uani 1 1 d . . . . .
H88A H 0.115571 0.670964 0.410376 0.050 Uiso 1 1 calc R U . . .
H88B H 0.210380 0.665596 0.438553 0.050 Uiso 1 1 calc R U . . .
H88C H 0.189495 0.605572 0.415383 0.050 Uiso 1 1 calc R U . . .
C89 C 0.37314(19) 0.56705(11) 0.37798(9) 0.0218(6) Uani 1 1 d . . . . .
C90 C 0.33817(19) 0.51707(11) 0.36086(9) 0.0236(6) Uani 1 1 d . . . . .
C91 C 0.3459(2) 0.46284(12) 0.38718(10) 0.0325(7) Uani 1 1 d . . . . .
H91 H 0.322258 0.428845 0.376598 0.039 Uiso 1 1 calc R U . . .
C92 C 0.3871(3) 0.45760(13) 0.42832(11) 0.0470(9) Uani 1 1 d . . . . .
H92 H 0.390686 0.420423 0.446214 0.056 Uiso 1 1 calc R U . . .
C93 C 0.4232(3) 0.50631(12) 0.44361(10) 0.0416(8) Uani 1 1 d . . . . .
H93 H 0.452533 0.501825 0.471793 0.050 Uiso 1 1 calc R U . . .
C94 C 0.4177(2) 0.56176(11) 0.41886(9) 0.0269(6) Uani 1 1 d . . . . .
C95 C 0.4592(2) 0.61357(11) 0.43788(9) 0.0270(6) Uani 1 1 d . . . . .
H95 H 0.445316 0.650214 0.416839 0.032 Uiso 1 1 calc R U . . .
C96 C 0.4021(2) 0.63208(12) 0.48988(9) 0.0349(7) Uani 1 1 d . . . . .
H96A H 0.425210 0.668407 0.499375 0.052 Uiso 1 1 calc R U . . .
H96B H 0.419127 0.598071 0.511777 0.052 Uiso 1 1 calc R U . . .
H96C H 0.325554 0.641593 0.491682 0.052 Uiso 1 1 calc R U . . .
C97 C 0.5782(2) 0.59611(12) 0.43421(10) 0.0328(7) Uani 1 1 d . . . . .
H97A H 0.613404 0.587028 0.400402 0.049 Uiso 1 1 calc R U . . .
H97B H 0.594328 0.559708 0.454023 0.049 Uiso 1 1 calc R U . . .
H97C H 0.603581 0.630354 0.445821 0.049 Uiso 1 1 calc R U . . .
C98 C 0.2917(2) 0.52183(12) 0.31565(10) 0.0296(6) Uani 1 1 d . . . . .
H98 H 0.323695 0.552827 0.294003 0.035 Uiso 1 1 calc R U . . .
N12 N 0.79928(16) 0.49096(9) 0.11588(7) 0.0218(5) Uani 1 1 d . . . . .
N11 N 0.74676(15) 0.66575(8) 0.20869(7) 0.0188(4) Uani 1 1 d . . . . .
C99 C 0.1722(2) 0.54416(15) 0.32632(13) 0.0586(10) Uani 1 1 d . . . . .
H99A H 0.145896 0.543939 0.296378 0.088 Uiso 1 1 calc R U . . .
H99B H 0.155127 0.586055 0.339459 0.088 Uiso 1 1 calc R U . . .
H99C H 0.138693 0.516865 0.349977 0.088 Uiso 1 1 calc R U . . .
C100 C 0.3187(2) 0.46117(12) 0.28745(10) 0.0323(7) Uani 1 1 d . . . . .
H10A H 0.300697 0.468556 0.255544 0.048 Uiso 1 1 calc R U . . .
H10B H 0.278247 0.431852 0.305245 0.048 Uiso 1 1 calc R U . . .
H10C H 0.394559 0.444281 0.283498 0.048 Uiso 1 1 calc R U . . .
C101 C 0.6221(2) 0.69718(11) 0.34841(8) 0.0221(6) Uani 1 1 d . . . . .
C102 C 0.5434(2) 0.74129(11) 0.37906(8) 0.0234(6) Uani 1 1 d . . . . .
C103 C 0.5692(2) 0.76937(11) 0.41709(9) 0.0286(6) Uani 1 1 d . . . . .
H103 H 0.514953 0.796738 0.437811 0.034 Uiso 1 1 calc R U . . .
C104 C 0.6696(2) 0.75910(12) 0.42577(9) 0.0329(7) Uani 1 1 d . . . . .
H104 H 0.684735 0.778237 0.452310 0.040 Uiso 1 1 calc R U . . .
C105 C 0.7481(2) 0.72015(12) 0.39488(9) 0.0301(6) Uani 1 1 d . . . . .
H105 H 0.818683 0.714120 0.399656 0.036 Uiso 1 1 calc R U . . .
C106 C 0.7272(2) 0.68915(11) 0.35662(9) 0.0248(6) Uani 1 1 d . . . . .
C107 C 0.4337(2) 0.76271(11) 0.36906(9) 0.0243(6) Uani 1 1 d . . . . .
H107 H 0.414531 0.726767 0.355081 0.029 Uiso 1 1 calc R U . . .
C108 C 0.4363(2) 0.81272(11) 0.32993(9) 0.0277(6) Uani 1 1 d . . . . .
H10D H 0.482436 0.795411 0.299744 0.042 Uiso 1 1 calc R U . . .
H10E H 0.463447 0.846846 0.340588 0.042 Uiso 1 1 calc R U . . .
H10F H 0.364568 0.827769 0.324528 0.042 Uiso 1 1 calc R U . . .
Al4 Al 0.67302(6) 0.61833(3) 0.25810(3) 0.01825(17) Uani 1 1 d . . . . .
C109 C 0.3464(2) 0.78401(12) 0.41380(9) 0.0322(7) Uani 1 1 d . . . . .
H10G H 0.277284 0.791786 0.404630 0.048 Uiso 1 1 calc R U . . .
H10H H 0.358219 0.821868 0.426710 0.048 Uiso 1 1 calc R U . . .
H10I H 0.348091 0.751934 0.438557 0.048 Uiso 1 1 calc R U . . .
C110 C 0.8232(2) 0.64671(12) 0.32773(9) 0.0281(6) Uani 1 1 d . . . . .
H110 H 0.801063 0.630820 0.299609 0.034 Uiso 1 1 calc R U . . .
C111 C 0.9166(2) 0.67851(13) 0.30739(10) 0.0361(7) Uani 1 1 d . . . . .
H11A H 0.972231 0.649890 0.286197 0.054 Uiso 1 1 calc R U . . .
H11B H 0.944669 0.691176 0.334131 0.054 Uiso 1 1 calc R U . . .
H11C H 0.892548 0.714773 0.288869 0.054 Uiso 1 1 calc R U . . .
C112 C 0.8601(2) 0.59124(12) 0.35793(10) 0.0356(7) Uani 1 1 d . . . . .
H11D H 0.919050 0.563266 0.337959 0.053 Uiso 1 1 calc R U . . .
H11E H 0.801423 0.569675 0.369509 0.053 Uiso 1 1 calc R U . . .
H11F H 0.883270 0.605250 0.385658 0.053 Uiso 1 1 calc R U . . .
C113 C 0.54912(19) 0.57850(10) 0.25366(8) 0.0189(5) Uani 1 1 d . . . . .
C114 C 0.4989(2) 0.56927(11) 0.21054(9) 0.0235(6) Uani 1 1 d . . . . .
H11G H 0.462417 0.609112 0.200741 0.035 Uiso 1 1 calc R U . . .
H11H H 0.448103 0.541948 0.220058 0.035 Uiso 1 1 calc R U . . .
H11I H 0.554409 0.550878 0.183386 0.035 Uiso 1 1 calc R U . . .
C115 C 0.58611(19) 0.51756(10) 0.27686(8) 0.0194(5) Uani 1 1 d . . . . .
H115 H 0.537846 0.490724 0.287243 0.023 Uiso 1 1 calc R U . . .
C116 C 0.68636(19) 0.50113(10) 0.28287(8) 0.0193(5) Uani 1 1 d . . . . .
C117 C 0.7460(2) 0.44366(11) 0.30435(9) 0.0220(6) Uani 1 1 d . . . . .
C118 C 0.7234(2) 0.38369(11) 0.28705(9) 0.0266(6) Uani 1 1 d . . . . .
H11J H 0.749921 0.379224 0.252037 0.040 Uiso 1 1 calc R U . . .
H11K H 0.646948 0.384871 0.294540 0.040 Uiso 1 1 calc R U . . .
H11L H 0.758873 0.348717 0.303550 0.040 Uiso 1 1 calc R U . . .
C119 C 0.7183(2) 0.44519(12) 0.36008(9) 0.0316(7) Uani 1 1 d . . . . .
H11M H 0.643515 0.443124 0.371332 0.047 Uiso 1 1 calc R U . . .
H11N H 0.731660 0.483429 0.371656 0.047 Uiso 1 1 calc R U . . .
H11O H 0.762253 0.409989 0.372689 0.047 Uiso 1 1 calc R U . . .
C120 C 0.8600(2) 0.45061(11) 0.28467(9) 0.0218(6) Uani 1 1 d . . . . .
C121 C 0.9541(2) 0.41150(12) 0.28617(9) 0.0282(6) Uani 1 1 d . . . . .
H121 H 0.954192 0.373409 0.302663 0.034 Uiso 1 1 calc R U . . .
C122 C 1.0494(2) 0.42771(12) 0.26355(10) 0.0309(6) Uani 1 1 d . . . . .
H122 H 1.114523 0.400800 0.264573 0.037 Uiso 1 1 calc R U . . .
C123 C 1.0486(2) 0.48360(12) 0.23940(9) 0.0276(6) Uani 1 1 d . . . . .
H123 H 1.113652 0.494130 0.223392 0.033 Uiso 1 1 calc R U . . .
C124 C 0.95467(19) 0.52409(11) 0.23833(9) 0.0234(6) Uani 1 1 d . . . . .
H124 H 0.954921 0.562217 0.221904 0.028 Uiso 1 1 calc R U . . .
C125 C 0.86005(19) 0.50801(11) 0.26167(8) 0.0203(5) Uani 1 1 d . . . . .
C126 C 0.76569(19) 0.72595(10) 0.21268(8) 0.0184(5) Uani 1 1 d . . . . .
C127 C 0.7217(2) 0.76788(11) 0.25010(9) 0.0237(6) Uani 1 1 d . . . . .
H127 H 0.667897 0.759554 0.276167 0.028 Uiso 1 1 calc R U . . .
C128 C 0.7593(2) 0.82274(11) 0.24815(9) 0.0276(6) Uani 1 1 d . . . . .
H128 H 0.732202 0.851523 0.273947 0.033 Uiso 1 1 calc R U . . .
C129 C 0.8351(2) 0.83612(11) 0.20942(9) 0.0290(6) Uani 1 1 d . . . . .
H129 H 0.860179 0.873487 0.209170 0.035 Uiso 1 1 calc R U . . .
C130 C 0.8748(2) 0.79490(11) 0.17073(9) 0.0274(6) Uani 1 1 d . . . . .
H130 H 0.925250 0.804277 0.143585 0.033 Uiso 1 1 calc R U . . .
C131 C 0.83886(19) 0.74001(11) 0.17291(9) 0.0216(6) Uani 1 1 d . . . . .
C132 C 0.87085(19) 0.68690(11) 0.13744(9) 0.0208(6) Uani 1 1 d . . . . .
C133 C 0.8390(2) 0.70892(11) 0.08926(9) 0.0278(6) Uani 1 1 d . . . . .
H13D H 0.879686 0.739976 0.074828 0.042 Uiso 1 1 calc R U . . .
H13E H 0.763327 0.726865 0.095320 0.042 Uiso 1 1 calc R U . . .
H13F H 0.853896 0.673929 0.067034 0.042 Uiso 1 1 calc R U . . .
C134 C 0.9902(2) 0.66245(11) 0.13202(10) 0.0288(6) Uani 1 1 d . . . . .
H13G H 1.011307 0.625709 0.111367 0.043 Uiso 1 1 calc R U . . .
H13H H 1.006345 0.651943 0.163958 0.043 Uiso 1 1 calc R U . . .
H13I H 1.029122 0.694124 0.117273 0.043 Uiso 1 1 calc R U . . .
C135 C 0.80325(18) 0.64182(10) 0.16372(8) 0.0185(5) Uani 1 1 d . . . . .
C136 C 0.78724(19) 0.58645(11) 0.14953(8) 0.0216(6) Uani 1 1 d . . . . .
H136 H 0.728543 0.574102 0.170454 0.026 Uiso 1 1 calc R U . . .
C137 C 0.83527(19) 0.54219(11) 0.11162(8) 0.0212(6) Uani 1 1 d . . . . .
C138 C 0.9236(2) 0.55049(12) 0.06990(9) 0.0337(7) Uani 1 1 d . . . . .
H13J H 0.912997 0.532629 0.040524 0.051 Uiso 1 1 calc R U . . .
H13K H 0.991427 0.529805 0.077132 0.051 Uiso 1 1 calc R U . . .
H13L H 0.923701 0.594428 0.064925 0.051 Uiso 1 1 calc R U . . .
C139 C 0.8397(2) 0.44426(11) 0.07925(8) 0.0218(6) Uani 1 1 d . . . . .
C140 C 0.7813(2) 0.44155(11) 0.04334(9) 0.0265(6) Uani 1 1 d . . . . .
C141 C 0.8198(2) 0.39498(12) 0.00841(9) 0.0297(6) Uani 1 1 d . . . . .
H141 H 0.782522 0.392586 -0.016590 0.036 Uiso 1 1 calc R U . . .
C142 C 0.9105(2) 0.35271(12) 0.00960(9) 0.0297(7) Uani 1 1 d . . . . .
H142 H 0.935773 0.321801 -0.014714 0.036 Uiso 1 1 calc R U . . .
C143 C 0.9652(2) 0.35483(12) 0.04579(9) 0.0291(6) Uani 1 1 d . . . . .
H143 H 1.027018 0.324738 0.046549 0.035 Uiso 1 1 calc R U . . .
C144 C 0.9310(2) 0.40074(11) 0.08161(9) 0.0250(6) Uani 1 1 d . . . . .
C145 C 0.9887(2) 0.40038(12) 0.12280(10) 0.0314(7) Uani 1 1 d . . . . .
H145 H 0.959140 0.439765 0.141183 0.038 Uiso 1 1 calc R U . . .
C146 C 0.9669(2) 0.34764(14) 0.15749(11) 0.0444(8) Uani 1 1 d . . . . .
H14A H 1.000444 0.308271 0.141304 0.067 Uiso 1 1 calc R U . . .
H14B H 0.890362 0.349636 0.167115 0.067 Uiso 1 1 calc R U . . .
H14C H 0.995817 0.351233 0.186266 0.067 Uiso 1 1 calc R U . . .
C147 C 1.1077(2) 0.39678(15) 0.10582(13) 0.0503(9) Uani 1 1 d . . . . .
H14D H 1.139253 0.358074 0.088277 0.075 Uiso 1 1 calc R U . . .
H14E H 1.139783 0.398523 0.133919 0.075 Uiso 1 1 calc R U . . .
H14F H 1.120476 0.431422 0.084369 0.075 Uiso 1 1 calc R U . . .
C148 C 0.6782(2) 0.48606(13) 0.04283(10) 0.0387(7) Uani 1 1 d . . . . .
H148 H 0.656007 0.507820 0.074780 0.046 Uiso 1 1 calc R U . . .
C149 C 0.5891(2) 0.45415(14) 0.03719(10) 0.0407(8) Uani 1 1 d . . . . .
H14G H 0.606151 0.434636 0.005208 0.061 Uiso 1 1 calc R U . . .
H14H H 0.523045 0.484470 0.040433 0.061 Uiso 1 1 calc R U . . .
H14I H 0.580892 0.422777 0.062278 0.061 Uiso 1 1 calc R U . . .
C150 C 0.6934(3) 0.53501(15) 0.00366(14) 0.0665(11) Uani 1 1 d . . . . .
H15A H 0.718100 0.515034 -0.028145 0.100 Uiso 1 1 calc R U . . .
H15B H 0.745838 0.557936 0.009730 0.100 Uiso 1 1 calc R U . . .
H15C H 0.625881 0.563339 0.004337 0.100 Uiso 1 1 calc R U . . .
C151 C 0.4101(3) 0.28006(19) -0.00766(12) 0.0705(11) Uani 1 1 d D . . . .
H15D H 0.442547 0.243473 -0.027771 0.106 Uiso 1 1 calc R U . . .
H15E H 0.464616 0.303284 -0.004784 0.106 Uiso 1 1 calc R U . . .
H15F H 0.356336 0.305975 -0.022660 0.106 Uiso 1 1 calc R U . . .
C152 C 0.3592(2) 0.26079(15) 0.04186(11) 0.0483(8) Uani 1 1 d D . . . .
H15G H 0.329519 0.297968 0.062295 0.058 Uiso 1 1 calc R U . . .
H15H H 0.414254 0.234957 0.056765 0.058 Uiso 1 1 calc R U . . .
C153 C 0.2723(2) 0.22552(14) 0.04171(10) 0.0415(8) Uani 1 1 d D . . . .
H15I H 0.301547 0.189196 0.020304 0.050 Uiso 1 1 calc R U . . .
H15J H 0.216330 0.251941 0.027675 0.050 Uiso 1 1 calc R U . . .
C154 C 0.2222(2) 0.20391(13) 0.09098(10) 0.0379(7) Uani 1 1 d D . . . .
H15K H 0.278989 0.180300 0.106076 0.045 Uiso 1 1 calc R U . . .
H15L H 0.188143 0.240481 0.111560 0.045 Uiso 1 1 calc R U . . .
C155 C 0.1410(2) 0.16454(15) 0.09086(11) 0.0458(8) Uani 1 1 d D . . . .
H15M H 0.172956 0.129707 0.068206 0.055 Uiso 1 1 calc R U . . .
H15N H 0.080822 0.189265 0.078600 0.055 Uiso 1 1 calc R U . . .
C156 C 0.0993(3) 0.13926(15) 0.14020(11) 0.0507(9) Uani 1 1 d D . . . .
H15O H 0.042720 0.117312 0.137984 0.076 Uiso 1 1 calc R U . . .
H15P H 0.071355 0.173239 0.163411 0.076 Uiso 1 1 calc R U . . .
H15Q H 0.156808 0.110908 0.151041 0.076 Uiso 1 1 calc R U . . .
C157 C 1.2643(3) 0.73959(14) 0.07414(11) 0.0463(8) Uani 1 1 d D . . . .
H15R H 1.306657 0.767192 0.055091 0.070 Uiso 1 1 calc R U . . .
H15S H 1.229987 0.758357 0.105757 0.070 Uiso 1 1 calc R U . . .
H15T H 1.210219 0.732508 0.057031 0.070 Uiso 1 1 calc R U . . .
C158 C 1.3358(2) 0.67860(13) 0.08121(11) 0.0395(7) Uani 1 1 d D . . . .
H15U H 1.368430 0.659315 0.049192 0.047 Uiso 1 1 calc R U . . .
H15V H 1.393386 0.686433 0.096249 0.047 Uiso 1 1 calc R U . . .
C159 C 1.2770(2) 0.63418(13) 0.11272(10) 0.0354(7) Uani 1 1 d D . . . .
H15W H 1.254513 0.650768 0.146122 0.043 Uiso 1 1 calc R U . . .
H15X H 1.212253 0.632268 0.100756 0.043 Uiso 1 1 calc R U . . .
C160 C 1.3401(2) 0.56937(12) 0.11426(10) 0.0331(7) Uani 1 1 d D . . . .
H16A H 1.405233 0.570991 0.125968 0.040 Uiso 1 1 calc R U . . .
H16B H 1.361556 0.552193 0.081034 0.040 Uiso 1 1 calc R U . . .
C161 C 1.2788(2) 0.52672(13) 0.14673(10) 0.0382(7) Uani 1 1 d D . . . .
H16C H 1.211310 0.527451 0.136402 0.046 Uiso 1 1 calc R U . . .
H16D H 1.261592 0.542480 0.180351 0.046 Uiso 1 1 calc R U . . .
C162 C 1.3385(2) 0.46050(13) 0.14599(11) 0.0436(8) Uani 1 1 d D . . . .
H16E H 1.352743 0.443767 0.113134 0.065 Uiso 1 1 calc R U . . .
H16F H 1.295576 0.435837 0.168188 0.065 Uiso 1 1 calc R U . . .
H16G H 1.405532 0.459274 0.156162 0.065 Uiso 1 1 calc R U . . .
C1A C 1.0567(9) 0.0684(4) 0.2792(4) 0.050(2) Uani 0.585(3) 1 d D U P B 1
H1AA H 1.012216 0.082067 0.255606 0.075 Uiso 0.585(3) 1 calc R U P B 1
H1AB H 1.055439 0.103078 0.299971 0.075 Uiso 0.585(3) 1 calc R U P B 1
H1AC H 1.129505 0.052817 0.262156 0.075 Uiso 0.585(3) 1 calc R U P B 1
C2A C 1.0144(5) 0.0171(3) 0.3104(2) 0.0506(14) Uani 0.585(3) 1 d D U P B 1
H2AA H 1.014311 -0.017298 0.289072 0.061 Uiso 0.585(3) 1 calc R U P B 1
H2AB H 0.940283 0.032938 0.326867 0.061 Uiso 0.585(3) 1 calc R U P B 1
C3A C 1.0798(5) -0.0072(3) 0.3487(3) 0.0454(14) Uani 0.585(3) 1 d D U P B 1
H3AA H 1.150822 -0.028983 0.332261 0.054 Uiso 0.585(3) 1 calc R U P B 1
H3AB H 1.089133 0.027861 0.366893 0.054 Uiso 0.585(3) 1 calc R U P B 1
C4A C 1.0276(6) -0.0503(3) 0.3833(3) 0.0549(15) Uani 0.585(3) 1 d D U P B 1
H4AA H 0.964757 -0.026322 0.404965 0.066 Uiso 0.585(3) 1 calc R U P B 1
H4AB H 1.002858 -0.079560 0.364850 0.066 Uiso 0.585(3) 1 calc R U P B 1
C5A C 1.0968(5) -0.0842(3) 0.4122(2) 0.0599(15) Uani 0.585(3) 1 d D U P B 1
H5AA H 1.117030 -0.055051 0.432602 0.072 Uiso 0.585(3) 1 calc R U P B 1
H5AB H 1.162192 -0.105490 0.390564 0.072 Uiso 0.585(3) 1 calc R U P B 1
C6A C 1.0452(6) -0.1336(4) 0.4461(3) 0.097(3) Uani 0.585(3) 1 d D U P B 1
H6AA H 1.095860 -0.155161 0.464875 0.146 Uiso 0.585(3) 1 calc R U P B 1
H6AB H 0.981307 -0.112752 0.468251 0.146 Uiso 0.585(3) 1 calc R U P B 1
H6AC H 1.026496 -0.163222 0.426187 0.146 Uiso 0.585(3) 1 calc R U P B 1
C1B C 1.0596(16) 0.0596(9) 0.2516(5) 0.064(4) Uani 0.237(2) 1 d D U P C 2
H1BA H 1.049176 0.103076 0.242363 0.096 Uiso 0.237(2) 1 calc R U P C 2
H1BB H 1.133462 0.039936 0.239402 0.096 Uiso 0.237(2) 1 calc R U P C 2
H1BC H 1.013126 0.039122 0.237645 0.096 Uiso 0.237(2) 1 calc R U P C 2
C2B C 1.0331(16) 0.0546(8) 0.3066(5) 0.055(3) Uani 0.237(2) 1 d D U P C 2
H2BA H 0.959381 0.076803 0.317602 0.066 Uiso 0.237(2) 1 calc R U P C 2
H2BB H 1.078862 0.077612 0.319346 0.066 Uiso 0.237(2) 1 calc R U P C 2
C3B C 1.0420(18) -0.0080(8) 0.3317(5) 0.058(2) Uani 0.237(2) 1 d D U P C 2
H3BA H 0.977659 -0.024198 0.330614 0.070 Uiso 0.237(2) 1 calc R U P C 2
H3BB H 1.102849 -0.036394 0.312376 0.070 Uiso 0.237(2) 1 calc R U P C 2
C4B C 1.0554(12) -0.0108(7) 0.3828(4) 0.054(2) Uani 0.237(2) 1 d D U P C 2
H4BA H 1.124091 -0.039883 0.378117 0.065 Uiso 0.237(2) 1 calc R U P C 2
H4BB H 1.074759 0.029887 0.384397 0.065 Uiso 0.237(2) 1 calc R U P C 2
C5B C 1.0199(12) -0.0199(7) 0.4348(5) 0.069(2) Uani 0.237(2) 1 d D U P C 2
H5BA H 0.945359 -0.024808 0.439219 0.083 Uiso 0.237(2) 1 calc R U P C 2
H5BB H 1.018002 0.019645 0.450331 0.083 Uiso 0.237(2) 1 calc R U P C 2
C6B C 1.0703(16) -0.0685(9) 0.4648(7) 0.085(4) Uani 0.237(2) 1 d D U P C 2
H6BA H 1.030764 -0.064258 0.498401 0.128 Uiso 0.237(2) 1 calc R U P C 2
H6BB H 1.070002 -0.109078 0.452357 0.128 Uiso 0.237(2) 1 calc R U P C 2
H6BC H 1.143431 -0.064143 0.463589 0.128 Uiso 0.237(2) 1 calc R U P C 2
C1F C 1.055(3) 0.0523(18) 0.2854(12) 0.058(5) Uani 0.178(2) 1 d D U P D -3
H1FA H 1.115254 0.071279 0.270555 0.087 Uiso 0.178(2) 1 calc R U P D -3
H1FB H 1.040129 0.026156 0.261506 0.087 Uiso 0.178(2) 1 calc R U P D -3
H1FC H 0.992773 0.084543 0.296454 0.087 Uiso 0.178(2) 1 calc R U P D -3
C2F C 1.0811(17) 0.0139(11) 0.3279(8) 0.056(3) Uani 0.178(2) 1 d D U P D -3
H2FA H 1.146099 -0.016859 0.315772 0.068 Uiso 0.178(2) 1 calc R U P D -3
H2FB H 1.099010 0.041200 0.350524 0.068 Uiso 0.178(2) 1 calc R U P D -3
C3F C 1.0008(14) -0.0199(9) 0.3566(7) 0.055(2) Uani 0.178(2) 1 d D U P D -3
H3FA H 0.975302 -0.043315 0.333827 0.066 Uiso 0.178(2) 1 calc R U P D -3
H3FB H 0.939604 0.010699 0.373118 0.066 Uiso 0.178(2) 1 calc R U P D -3
C4F C 1.039(2) -0.0637(11) 0.3939(8) 0.058(2) Uani 0.178(2) 1 d D U P D -3
H4FA H 0.974927 -0.080405 0.408137 0.070 Uiso 0.178(2) 1 calc R U P D -3
H4FB H 1.086325 -0.097517 0.373589 0.070 Uiso 0.178(2) 1 calc R U P D -3
C5F C 1.0896(19) -0.0645(11) 0.4351(8) 0.066(3) Uani 0.178(2) 1 d D U P D -3
H5FA H 1.162653 -0.059334 0.420915 0.079 Uiso 0.178(2) 1 calc R U P D -3
H5FB H 1.095820 -0.107333 0.447085 0.079 Uiso 0.178(2) 1 calc R U P D -3
C6F C 1.057(2) -0.0253(12) 0.4798(7) 0.091(5) Uani 0.178(2) 1 d D U P D -3
H6FA H 1.108362 -0.037562 0.500611 0.137 Uiso 0.178(2) 1 calc R U P D -3
H6FB H 1.054620 0.017903 0.470736 0.137 Uiso 0.178(2) 1 calc R U P D -3
H6FC H 0.986890 -0.030740 0.497256 0.137 Uiso 0.178(2) 1 calc R U P D -3
C1C C 0.172(3) 0.4666(13) 0.5100(13) 0.117(7) Uani 0.171(3) 1 d D U P E 1
H1CA H 0.178437 0.426880 0.526566 0.176 Uiso 0.171(3) 1 calc R U P E 1
H1CB H 0.150268 0.462593 0.479360 0.176 Uiso 0.171(3) 1 calc R U P E 1
H1CC H 0.240162 0.479872 0.503673 0.176 Uiso 0.171(3) 1 calc R U P E 1
C2C C 0.086(2) 0.5159(8) 0.5431(9) 0.074(3) Uani 0.171(3) 1 d D U P E 1
H2CA H 0.018633 0.500695 0.550068 0.089 Uiso 0.171(3) 1 calc R U P E 1
H2CB H 0.108155 0.517902 0.574280 0.089 Uiso 0.171(3) 1 calc R U P E 1
C3C C 0.0643(18) 0.5803(7) 0.5239(7) 0.062(2) Uani 0.171(3) 1 d D U P E 1
H3CA H 0.136756 0.584812 0.507799 0.074 Uiso 0.171(3) 1 calc R U P E 1
H3CB H 0.030241 0.573661 0.497003 0.074 Uiso 0.171(3) 1 calc R U P E 1
C4C C 0.015(2) 0.6447(7) 0.5363(8) 0.051(2) Uani 0.171(3) 1 d D U P E 1
H4CA H -0.033742 0.643220 0.567837 0.062 Uiso 0.171(3) 1 calc R U P E 1
H4CB H 0.073158 0.663701 0.542842 0.062 Uiso 0.171(3) 1 calc R U P E 1
C5C C -0.0419(18) 0.6896(8) 0.5078(8) 0.049(3) Uani 0.171(3) 1 d D U P E 1
H5CA H -0.115518 0.699661 0.526514 0.059 Uiso 0.171(3) 1 calc R U P E 1
H5CB H -0.044484 0.667617 0.478333 0.059 Uiso 0.171(3) 1 calc R U P E 1
C6C C -0.0107(14) 0.7515(7) 0.4905(6) 0.048(3) Uani 0.171(3) 1 d D U P E 1
H6CA H -0.061393 0.773645 0.471950 0.071 Uiso 0.171(3) 1 calc R U P E 1
H6CB H -0.011346 0.776297 0.518576 0.071 Uiso 0.171(3) 1 calc R U P E 1
H6CC H 0.060380 0.743940 0.469926 0.071 Uiso 0.171(3) 1 calc R U P E 1
C1D C 0.1481(12) 0.5365(9) 0.5400(7) 0.120(4) Uani 0.290(3) 1 d D U P F 2
H1DA H 0.198754 0.503689 0.551372 0.179 Uiso 0.290(3) 1 calc R U P F 2
H1DB H 0.142466 0.526800 0.507241 0.179 Uiso 0.290(3) 1 calc R U P F 2
H1DC H 0.172508 0.575533 0.539713 0.179 Uiso 0.290(3) 1 calc R U P F 2
C2D C 0.0393(12) 0.5420(8) 0.5741(6) 0.073(2) Uani 0.290(3) 1 d D U P F 2
H2DA H 0.011711 0.503523 0.574651 0.088 Uiso 0.290(3) 1 calc R U P F 2
H2DB H 0.042030 0.552705 0.607421 0.088 Uiso 0.290(3) 1 calc R U P F 2
C3D C -0.0265(11) 0.5941(7) 0.5508(5) 0.060(2) Uani 0.290(3) 1 d D U P F 2
H3DA H -0.065679 0.623555 0.576884 0.072 Uiso 0.290(3) 1 calc R U P F 2
H3DB H 0.023638 0.615718 0.528855 0.072 Uiso 0.290(3) 1 calc R U P F 2
C4D C -0.0999(8) 0.5826(5) 0.5244(3) 0.049(2) Uani 0.290(3) 1 d D U P F 2
H3GA H -0.158204 0.568115 0.547117 0.059 Uiso 0.290(3) 1 calc R U P F 2
H3GB H -0.064799 0.548900 0.501154 0.059 Uiso 0.290(3) 1 calc R U P F 2
C5D C -0.1443(8) 0.6337(5) 0.4985(3) 0.045(2) Uani 0.290(3) 1 d D U P F 2
H2GA H -0.220081 0.646593 0.513731 0.055 Uiso 0.290(3) 1 calc R U P F 2
H2GB H -0.140299 0.620291 0.465031 0.055 Uiso 0.290(3) 1 calc R U P F 2
C6D C -0.0905(16) 0.6894(8) 0.4964(9) 0.039(3) Uani 0.290(3) 1 d D U P F 2
H1GA H -0.125547 0.722444 0.478042 0.058 Uiso 0.290(3) 1 calc R U P F 2
H1GB H -0.095729 0.703883 0.529369 0.058 Uiso 0.290(3) 1 calc R U P F 2
H1GC H -0.015810 0.677536 0.480585 0.058 Uiso 0.290(3) 1 calc R U P F 2
C1E C -0.0472(11) 0.7869(6) 0.4526(5) 0.069(4) Uani 0.255(2) 1 d D U P G 3
H1EA H -0.087299 0.796915 0.426905 0.104 Uiso 0.255(2) 1 calc R U P G 3
H1EB H -0.067019 0.820621 0.476273 0.104 Uiso 0.255(2) 1 calc R U P G 3
H1EC H 0.028716 0.781260 0.438585 0.104 Uiso 0.255(2) 1 calc R U P G 3
C2E C -0.0730(11) 0.7250(6) 0.4788(5) 0.058(3) Uani 0.255(2) 1 d D U P G 3
H2EA H -0.150410 0.731555 0.491303 0.070 Uiso 0.255(2) 1 calc R U P G 3
H2EB H -0.055189 0.692405 0.453817 0.070 Uiso 0.255(2) 1 calc R U P G 3
C3E C -0.0188(19) 0.6999(7) 0.5209(7) 0.051(2) Uani 0.255(2) 1 d D U P G 3
H3EA H 0.055494 0.705615 0.513285 0.061 Uiso 0.255(2) 1 calc R U P G 3
H3EB H -0.055326 0.723419 0.550722 0.061 Uiso 0.255(2) 1 calc R U P G 3
C4E C -0.0208(12) 0.6364(6) 0.5290(5) 0.059(2) Uani 0.255(2) 1 d D U P G 3
H4EA H 0.001968 0.614911 0.497392 0.071 Uiso 0.255(2) 1 calc R U P G 3
H4EB H -0.094951 0.632368 0.542114 0.071 Uiso 0.255(2) 1 calc R U P G 3
C5E C 0.0472(12) 0.6034(7) 0.5630(5) 0.073(2) Uani 0.255(2) 1 d D U P G 3
H5EA H 0.046917 0.630988 0.589846 0.087 Uiso 0.255(2) 1 calc R U P G 3
H5EB H 0.121072 0.589676 0.545445 0.087 Uiso 0.255(2) 1 calc R U P G 3
C6E C -0.0027(14) 0.5474(7) 0.5828(7) 0.081(4) Uani 0.255(2) 1 d D U P G 3
H6EA H 0.038216 0.524297 0.605128 0.121 Uiso 0.255(2) 1 calc R U P G 3
H6EB H -0.075818 0.561785 0.600042 0.121 Uiso 0.255(2) 1 calc R U P G 3
H6EC H -0.002059 0.520694 0.555878 0.121 Uiso 0.255(2) 1 calc R U P G 3
C1G C -0.1123(18) 0.6878(11) 0.4958(10) 0.050(3) Uani 0.284(3) 1 d D U P H 4
H6DA H -0.123980 0.727613 0.479587 0.075 Uiso 0.284(3) 1 calc R U P H 4
H6DB H -0.087617 0.654907 0.471474 0.075 Uiso 0.284(3) 1 calc R U P H 4
H6DC H -0.178685 0.681546 0.516760 0.075 Uiso 0.284(3) 1 calc R U P H 4
C2G C -0.0305(15) 0.6867(7) 0.5257(7) 0.043(2) Uani 0.284(3) 1 d D U P H 4
H5DA H 0.032949 0.695985 0.503198 0.051 Uiso 0.284(3) 1 calc R U P H 4
H5DB H -0.057192 0.722353 0.548023 0.051 Uiso 0.284(3) 1 calc R U P H 4
C3G C 0.0053(12) 0.6386(5) 0.5531(5) 0.053(2) Uani 0.284(3) 1 d D U P H 4
H4DA H -0.025379 0.648183 0.587712 0.063 Uiso 0.284(3) 1 calc R U P H 4
H4DB H 0.083180 0.633017 0.548499 0.063 Uiso 0.284(3) 1 calc R U P H 4
C4G C -0.0231(12) 0.5796(5) 0.5403(6) 0.062(2) Uani 0.284(3) 1 d D U P H 4
H4GA H -0.015950 0.575921 0.504919 0.075 Uiso 0.284(3) 1 calc R U P H 4
H4GB H -0.096398 0.577079 0.556565 0.075 Uiso 0.284(3) 1 calc R U P H 4
C5G C 0.0601(14) 0.5278(7) 0.5595(6) 0.076(3) Uani 0.284(3) 1 d D U P H 4
H5GA H 0.091831 0.547317 0.582280 0.091 Uiso 0.284(3) 1 calc R U P H 4
H5GB H 0.021079 0.497848 0.578215 0.091 Uiso 0.284(3) 1 calc R U P H 4
C6G C 0.1513(16) 0.4918(10) 0.5210(8) 0.122(5) Uani 0.284(3) 1 d D U P H 4
H6GA H 0.197150 0.461356 0.537116 0.184 Uiso 0.284(3) 1 calc R U P H 4
H6GB H 0.121694 0.470801 0.498768 0.184 Uiso 0.284(3) 1 calc R U P H 4
H6GC H 0.192707 0.520453 0.502849 0.184 Uiso 0.284(3) 1 calc R U P H 4


_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
N1 C10 1.347(3) . ?
N1 C1 1.429(3) . ?
N1 Al1 1.941(2) . ?
C1 C2 1.379(3) . ?
C1 C6 1.395(3) . ?
N2 C12 1.346(3) . ?
N2 C14 1.459(3) . ?
N2 Al1 1.927(2) . ?
C2 C3 1.392(3) . ?
N3 C26 1.413(3) . ?
N3 Al2 1.871(2) . ?
N3 Al1 1.871(2) . ?
C3 C4 1.387(4) . ?
C4 C5 1.388(4) . ?
C7 C6 1.507(3) . ?
C7 C10 1.531(3) . ?
C7 C8 1.538(3) . ?
C7 C9 1.547(4) . ?
N8 C87 1.344(3) . ?
N8 C89 1.458(3) . ?
N8 Al3 1.937(2) . ?
N9 C101 1.420(3) . ?
N9 Al4 1.866(2) . ?
N9 Al3 1.870(2) . ?
N10 C125 1.393(3) . ?
N10 C116 1.430(3) . ?
N10 Al4 1.873(2) . ?
N10 Na2 2.814(2) . ?
C54 C53 1.383(3) . ?
C54 C55 1.388(3) . ?
C54 Na2 2.943(3) . ?
C53 C52 1.397(3) . ?
C52 C51 1.386(3) . ?
C10 C11 1.389(3) . ?
Al1 C38 1.968(2) . ?
Na1 N6 2.343(2) . ?
Na1 C40 2.588(3) . ?
Na1 C41 2.718(3) . ?
Na1 C39 2.985(3) . ?
Na1 C129 3.028(3) 1_545 ?
Na1 C44 3.075(3) . ?
C11 C12 1.391(3) . ?
C19 C18 1.395(3) . ?
C19 C14 1.416(3) . ?
C19 C20 1.520(4) . ?
C40 C41 1.351(3) . ?
C40 C38 1.521(3) . ?
Al2 N4 1.876(2) . ?
Al2 N5 1.917(2) . ?
Al2 C38 2.026(3) . ?
Na2 N12 2.366(2) . ?
Na2 C116 2.559(2) . ?
Na2 C115 2.688(3) . ?
Na2 C136 3.118(3) . ?
C27 C28 1.388(3) . ?
C27 C26 1.443(3) . ?
C27 C32 1.517(3) . ?
C28 C29 1.374(4) . ?
C15 C14 1.393(4) . ?
C15 C16 1.400(3) . ?
C15 C23 1.513(3) . ?
C29 C30 1.375(4) . ?
C12 C13 1.505(3) . ?
C32 C34 1.528(3) . ?
C32 C33 1.535(3) . ?
C36 C35 1.534(3) . ?
N4 C50 1.392(3) . ?
N4 C41 1.414(3) . ?
C16 C17 1.381(4) . ?
C17 C18 1.376(4) . ?
C20 C21 1.533(4) . ?
C20 C22 1.536(3) . ?
C58 C57 1.541(3) . ?
C57 C56 1.507(3) . ?
C57 C59 1.529(3) . ?
C57 C60 1.542(3) . ?
C56 C55 1.385(3) . ?
C56 C51 1.397(3) . ?
C25 C23 1.522(4) . ?
C23 C24 1.537(4) . ?
N6 C62 1.310(3) . ?
N6 C64 1.436(3) . ?
C62 C61 1.440(3) . ?
C62 C63 1.508(3) . ?
C61 C60 1.369(3) . ?
C60 N5 1.392(3) . ?
C31 C30 1.395(3) . ?
C31 C26 1.431(3) . ?
C31 C35 1.520(3) . ?
C39 C38 1.541(3) . ?
C35 C37 1.538(3) . ?
C43 C42 1.540(3) . ?
C42 C45 1.526(3) . ?
C42 C41 1.531(3) . ?
C42 C44 1.534(3) . ?
C46 C45 1.378(3) . ?
C46 C47 1.400(3) . ?
C45 C50 1.410(3) . ?
C49 C50 1.388(3) . ?
C49 C48 1.392(3) . ?
C48 C47 1.387(4) . ?
N5 C51 1.418(3) . ?
C5 C6 1.381(3) . ?
C65 C66 1.395(3) . ?
C65 C64 1.410(3) . ?
C65 C73 1.515(4) . ?
C64 C69 1.404(4) . ?
C68 C67 1.388(4) . ?
C68 C69 1.395(3) . ?
C67 C66 1.376(4) . ?
Al3 N7 1.938(2) . ?
Al3 C113 1.970(2) . ?
C69 C70 1.522(4) . ?
N7 C85 1.347(3) . ?
N7 C76 1.433(3) . ?
C70 C71A 1.478(12) . ?
C70 C72 1.531(6) . ?
C70 C72A 1.541(12) . ?
C70 C71 1.553(5) . ?
C74 C73 1.529(3) . ?
C73 C75 1.533(4) . ?
C76 C77 1.381(3) . ?
C76 C81 1.392(3) . ?
C77 C78 1.392(3) . ?
C78 C79 1.379(4) . ?
C79 C80 1.391(4) . ?
C80 C81 1.379(3) . ?
C81 C82 1.510(3) . ?
C82 C85 1.533(3) . ?
C82 C84 1.535(4) . ?
C82 C83 1.536(4) . ?
C85 C86 1.386(3) . ?
C86 C87 1.398(3) . ?
C87 C88 1.509(3) . ?
C89 C94 1.394(3) . ?
C89 C90 1.417(3) . ?
C90 C91 1.389(3) . ?
C90 C98 1.521(4) . ?
C91 C92 1.375(4) . ?
C92 C93 1.379(4) . ?
C93 C94 1.390(3) . ?
C94 C95 1.524(3) . ?
C95 C97 1.522(4) . ?
C95 C96 1.534(3) . ?
C98 C99 1.523(4) . ?
C98 C100 1.531(3) . ?
N12 C137 1.307(3) . ?
N12 C139 1.435(3) . ?
N11 C135 1.396(3) . ?
N11 C126 1.418(3) . ?
N11 Al4 1.930(2) . ?
C101 C106 1.427(4) . ?
C101 C102 1.439(3) . ?
C102 C103 1.395(3) . ?
C102 C107 1.511(4) . ?
C103 C104 1.369(4) . ?
C104 C105 1.380(4) . ?
C105 C106 1.405(3) . ?
C106 C110 1.520(4) . ?
C107 C108 1.538(3) . ?
C107 C109 1.538(3) . ?
Al4 C113 2.030(2) . ?
C110 C112 1.530(4) . ?
C110 C111 1.535(4) . ?
C113 C115 1.518(3) . ?
C113 C114 1.541(3) . ?
C115 C116 1.344(3) . ?
C116 C117 1.537(3) . ?
C117 C120 1.524(3) . ?
C117 C118 1.537(3) . ?
C117 C119 1.541(3) . ?
C120 C121 1.375(3) . ?
C120 C125 1.408(3) . ?
C121 C122 1.391(4) . ?
C122 C123 1.393(4) . ?
C123 C124 1.384(3) . ?
C124 C125 1.389(3) . ?
C126 C127 1.387(3) . ?
C126 C131 1.389(3) . ?
C127 C128 1.396(3) . ?
C128 C129 1.385(4) . ?
C129 C130 1.397(3) . ?
C130 C131 1.385(3) . ?
C131 C132 1.512(3) . ?
C132 C134 1.537(3) . ?
C132 C135 1.537(3) . ?
C132 C133 1.542(3) . ?
C135 C136 1.374(3) . ?
C136 C137 1.436(3) . ?
C137 C138 1.507(3) . ?
C139 C144 1.399(4) . ?
C139 C140 1.406(3) . ?
C140 C141 1.400(3) . ?
C140 C148 1.517(4) . ?
C141 C142 1.373(4) . ?
C142 C143 1.376(4) . ?
C143 C144 1.403(3) . ?
C144 C145 1.517(4) . ?
C145 C147 1.528(4) . ?
C145 C146 1.531(4) . ?
C148 C149 1.522(4) . ?
C148 C150 1.533(4) . ?
C151 C152 1.506(4) . ?
C152 C153 1.509(4) . ?
C153 C154 1.515(4) . ?
C154 C155 1.509(4) . ?
C155 C156 1.518(4) . ?
C157 C158 1.522(4) . ?
C158 C159 1.520(4) . ?
C159 C160 1.517(4) . ?
C160 C161 1.521(4) . ?
C161 C162 1.522(4) . ?
C1A C2A 1.533(8) . ?
C2A C3A 1.541(7) . ?
C3A C4A 1.501(8) . ?
C4A C5A 1.437(8) . ?
C5A C6A 1.588(8) . ?
C1B C2B 1.526(12) . ?
C2B C3B 1.531(13) . ?
C3B C4B 1.489(12) . ?
C4B C5B 1.464(11) . ?
C5B C6B 1.489(12) . ?
C1F C2F 1.507(14) . ?
C2F C3F 1.499(13) . ?
C3F C4F 1.506(13) . ?
C4F C5F 1.455(13) . ?
C5F C6F 1.498(13) . ?
C1C C2C 1.579(13) . ?
C2C C3C 1.505(13) . ?
C3C C4C 1.469(12) . ?
C4C C5C 1.454(13) . ?
C5C C6C 1.545(13) . ?
C1D C2D 1.535(13) . ?
C2D C3D 1.521(12) . ?
C3D C4D 1.404(11) . ?
C4D C5D 1.421(10) . ?
C5D C6D 1.536(12) . ?
C1E C2E 1.599(12) . ?
C2E C3E 1.544(12) . ?
C3E C4E 1.422(13) . ?
C4E C5E 1.522(12) . ?
C5E C6E 1.551(13) . ?
C1G C2G 1.500(13) . ?
C2G C3G 1.364(12) . ?
C3G C4G 1.506(12) . ?
C4G C5G 1.588(12) . ?
C5G C6G 1.551(12) . ?

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
C10 N1 C1 107.61(19) . . ?
C10 N1 Al1 124.11(16) . . ?
C1 N1 Al1 128.27(16) . . ?
C2 C1 C6 121.4(2) . . ?
C2 C1 N1 127.6(2) . . ?
C6 C1 N1 111.0(2) . . ?
C12 N2 C14 116.71(19) . . ?
C12 N2 Al1 125.90(16) . . ?
C14 N2 Al1 117.22(15) . . ?
C1 C2 C3 117.7(2) . . ?
C26 N3 Al2 134.68(16) . . ?
C26 N3 Al1 135.17(16) . . ?
Al2 N3 Al1 89.59(9) . . ?
C4 C3 C2 121.4(2) . . ?
C3 C4 C5 120.2(2) . . ?
C6 C7 C10 100.63(19) . . ?
C6 C7 C8 113.2(2) . . ?
C10 C7 C8 113.1(2) . . ?
C6 C7 C9 111.4(2) . . ?
C10 C7 C9 109.0(2) . . ?
C8 C7 C9 109.3(2) . . ?
C87 N8 C89 115.6(2) . . ?
C87 N8 Al3 125.39(16) . . ?
C89 N8 Al3 118.97(16) . . ?
C101 N9 Al4 133.98(17) . . ?
C101 N9 Al3 136.04(17) . . ?
Al4 N9 Al3 89.82(9) . . ?
C125 N10 C116 107.38(19) . . ?
C125 N10 Al4 146.37(16) . . ?
C116 N10 Al4 105.87(15) . . ?
C125 N10 Na2 94.65(14) . . ?
C116 N10 Na2 64.91(12) . . ?
Al4 N10 Na2 103.86(9) . . ?
C53 C54 C55 120.4(2) . . ?
C53 C54 Na2 95.31(16) . . ?
C55 C54 Na2 121.91(18) . . ?
C54 C53 C52 121.4(2) . . ?
C51 C52 C53 117.9(2) . . ?
N1 C10 C11 124.9(2) . . ?
N1 C10 C7 112.1(2) . . ?
C11 C10 C7 123.0(2) . . ?
N3 Al1 N2 124.46(9) . . ?
N3 Al1 N1 117.46(9) . . ?
N2 Al1 N1 93.45(9) . . ?
N3 Al1 C38 93.84(10) . . ?
N2 Al1 C38 118.20(9) . . ?
N1 Al1 C38 110.60(10) . . ?
N6 Na1 C40 135.30(8) . . ?
N6 Na1 C41 123.12(8) . . ?
C40 Na1 C41 29.36(7) . . ?
N6 Na1 C39 101.36(8) . . ?
C40 Na1 C39 53.36(7) . . ?
C41 Na1 C39 78.36(7) . . ?
N6 Na1 C129 101.81(8) . 1_545 ?
C40 Na1 C129 120.59(8) . 1_545 ?
C41 Na1 C129 132.31(8) . 1_545 ?
C39 Na1 C129 109.90(8) . 1_545 ?
N6 Na1 C44 133.02(8) . . ?
C40 Na1 C44 67.68(8) . . ?
C41 Na1 C44 52.20(7) . . ?
C39 Na1 C44 119.24(8) . . ?
C129 Na1 C44 86.50(7) 1_545 . ?
C10 C11 C12 126.1(2) . . ?
C18 C19 C14 116.9(2) . . ?
C18 C19 C20 120.5(2) . . ?
C14 C19 C20 122.6(2) . . ?
C41 C40 C38 121.0(2) . . ?
C41 C40 Na1 80.65(14) . . ?
C38 C40 Na1 96.95(14) . . ?
N3 Al2 N4 122.38(9) . . ?
N3 Al2 N5 116.15(9) . . ?
N4 Al2 N5 108.51(9) . . ?
N3 Al2 C38 91.98(9) . . ?
N4 Al2 C38 91.81(9) . . ?
N5 Al2 C38 123.91(10) . . ?
N12 Na2 C116 140.98(8) . . ?
N12 Na2 C115 144.20(8) . . ?
C116 Na2 C115 29.56(7) . . ?
N12 Na2 N10 110.60(7) . . ?
C116 Na2 N10 30.41(6) . . ?
C115 Na2 N10 51.05(7) . . ?
N12 Na2 C54 91.70(8) . . ?
C116 Na2 C54 127.31(8) . . ?
C115 Na2 C54 110.21(8) . . ?
N10 Na2 C54 157.70(7) . . ?
N12 Na2 C136 47.60(7) . . ?
C116 Na2 C136 95.95(8) . . ?
C115 Na2 C136 98.78(7) . . ?
N10 Na2 C136 67.78(6) . . ?
C54 Na2 C136 132.80(7) . . ?
C28 C27 C26 120.8(2) . . ?
C28 C27 C32 118.1(2) . . ?
C26 C27 C32 120.9(2) . . ?
C29 C28 C27 122.1(2) . . ?
C14 C15 C16 117.7(2) . . ?
C14 C15 C23 123.7(2) . . ?
C16 C15 C23 118.6(2) . . ?
C28 C29 C30 118.2(2) . . ?
N2 C12 C11 122.7(2) . . ?
N2 C12 C13 120.4(2) . . ?
C11 C12 C13 116.9(2) . . ?
C27 C32 C34 109.28(19) . . ?
C27 C32 C33 115.0(2) . . ?
C34 C32 C33 110.8(2) . . ?
C50 N4 C41 107.35(18) . . ?
C50 N4 Al2 145.54(16) . . ?
C41 N4 Al2 106.69(15) . . ?
C17 C16 C15 121.0(3) . . ?
C15 C14 C19 122.5(2) . . ?
C15 C14 N2 120.5(2) . . ?
C19 C14 N2 117.0(2) . . ?
C18 C17 C16 120.3(2) . . ?
C19 C20 C21 112.7(2) . . ?
C19 C20 C22 113.2(2) . . ?
C21 C20 C22 108.4(2) . . ?
C17 C18 C19 121.6(2) . . ?
C56 C57 C59 109.2(2) . . ?
C56 C57 C58 107.8(2) . . ?
C59 C57 C58 112.9(2) . . ?
C56 C57 C60 100.90(18) . . ?
C59 C57 C60 112.5(2) . . ?
C58 C57 C60 112.6(2) . . ?
C55 C56 C51 120.7(2) . . ?
C55 C56 C57 129.6(2) . . ?
C51 C56 C57 109.7(2) . . ?
C15 C23 C25 111.3(2) . . ?
C15 C23 C24 112.1(2) . . ?
C25 C23 C24 110.1(2) . . ?
C62 N6 C64 119.9(2) . . ?
C62 N6 Na1 123.56(16) . . ?
C64 N6 Na1 115.78(14) . . ?
N6 C62 C61 115.1(2) . . ?
N6 C62 C63 120.1(2) . . ?
C61 C62 C63 124.9(2) . . ?
C60 C61 C62 137.7(2) . . ?
C61 C60 N5 118.5(2) . . ?
C61 C60 C57 131.4(2) . . ?
N5 C60 C57 110.03(19) . . ?
C30 C31 C26 120.4(2) . . ?
C30 C31 C35 115.1(2) . . ?
C26 C31 C35 124.5(2) . . ?
C29 C30 C31 122.6(2) . . ?
N3 C26 C31 122.9(2) . . ?
N3 C26 C27 121.7(2) . . ?
C31 C26 C27 115.4(2) . . ?
C38 C39 Na1 81.80(13) . . ?
C40 C38 C39 111.24(19) . . ?
C40 C38 Al1 116.05(16) . . ?
C39 C38 Al1 116.10(16) . . ?
C40 C38 Al2 97.71(15) . . ?
C39 C38 Al2 130.28(17) . . ?
Al1 C38 Al2 82.60(9) . . ?
C31 C35 C36 110.9(2) . . ?
C31 C35 C37 112.9(2) . . ?
C36 C35 C37 110.1(2) . . ?
C45 C42 C41 99.69(18) . . ?
C45 C42 C44 112.7(2) . . ?
C41 C42 C44 113.9(2) . . ?
C45 C42 C43 110.9(2) . . ?
C41 C42 C43 110.8(2) . . ?
C44 C42 C43 108.6(2) . . ?
C40 C41 N4 118.3(2) . . ?
C40 C41 C42 132.0(2) . . ?
N4 C41 C42 109.70(19) . . ?
C40 C41 Na1 69.98(14) . . ?
N4 C41 Na1 101.28(14) . . ?
C42 C41 Na1 98.98(14) . . ?
C45 C46 C47 119.8(2) . . ?
C46 C45 C50 120.1(2) . . ?
C46 C45 C42 131.1(2) . . ?
C50 C45 C42 108.8(2) . . ?
C42 C44 Na1 85.28(14) . . ?
C50 C49 C48 118.8(2) . . ?
C47 C48 C49 121.3(2) . . ?
C48 C47 C46 119.7(2) . . ?
C60 N5 C51 108.40(18) . . ?
C60 N5 Al2 123.74(15) . . ?
C51 N5 Al2 127.84(16) . . ?
C6 C5 C4 118.9(2) . . ?
C52 C51 C56 120.8(2) . . ?
C52 C51 N5 128.6(2) . . ?
C56 C51 N5 110.6(2) . . ?
C49 C50 N4 128.4(2) . . ?
C49 C50 C45 120.3(2) . . ?
N4 C50 C45 111.2(2) . . ?
C56 C55 C54 118.8(2) . . ?
C5 C6 C1 120.4(2) . . ?
C5 C6 C7 131.1(2) . . ?
C1 C6 C7 108.6(2) . . ?
C66 C65 C64 118.0(2) . . ?
C66 C65 C73 120.2(2) . . ?
C64 C65 C73 121.8(2) . . ?
C69 C64 C65 121.5(2) . . ?
C69 C64 N6 119.9(2) . . ?
C65 C64 N6 118.5(2) . . ?
C67 C68 C69 121.0(3) . . ?
C66 C67 C68 120.2(2) . . ?
C67 C66 C65 121.3(2) . . ?
N9 Al3 N8 124.17(9) . . ?
N9 Al3 N7 116.90(9) . . ?
N8 Al3 N7 93.75(9) . . ?
N9 Al3 C113 93.51(10) . . ?
N8 Al3 C113 119.65(9) . . ?
N7 Al3 C113 109.97(10) . . ?
C68 C69 C64 118.1(2) . . ?
C68 C69 C70 120.6(2) . . ?
C64 C69 C70 121.3(2) . . ?
C85 N7 C76 107.5(2) . . ?
C85 N7 Al3 124.12(16) . . ?
C76 N7 Al3 128.33(16) . . ?
C71A C70 C69 110.3(8) . . ?
C69 C70 C72 115.6(3) . . ?
C71A C70 C72A 111.8(10) . . ?
C69 C70 C72A 105.8(8) . . ?
C69 C70 C71 111.4(3) . . ?
C72 C70 C71 107.2(4) . . ?
C65 C73 C74 111.6(2) . . ?
C65 C73 C75 111.9(2) . . ?
C74 C73 C75 110.6(2) . . ?
C77 C76 C81 121.1(2) . . ?
C77 C76 N7 128.0(2) . . ?
C81 C76 N7 110.9(2) . . ?
C76 C77 C78 117.8(2) . . ?
C79 C78 C77 121.4(2) . . ?
C78 C79 C80 120.4(2) . . ?
C81 C80 C79 118.6(2) . . ?
C80 C81 C76 120.7(2) . . ?
C80 C81 C82 130.5(2) . . ?
C76 C81 C82 108.8(2) . . ?
C81 C82 C85 100.2(2) . . ?
C81 C82 C84 113.7(2) . . ?
C85 C82 C84 113.9(2) . . ?
C81 C82 C83 110.6(2) . . ?
C85 C82 C83 108.6(2) . . ?
C84 C82 C83 109.5(2) . . ?
N7 C85 C86 125.0(2) . . ?
N7 C85 C82 112.2(2) . . ?
C86 C85 C82 122.8(2) . . ?
C85 C86 C87 126.4(2) . . ?
N8 C87 C86 122.8(2) . . ?
N8 C87 C88 120.4(2) . . ?
C86 C87 C88 116.8(2) . . ?
C94 C89 C90 121.6(2) . . ?
C94 C89 N8 121.0(2) . . ?
C90 C89 N8 117.4(2) . . ?
C91 C90 C89 117.9(2) . . ?
C91 C90 C98 120.0(2) . . ?
C89 C90 C98 122.0(2) . . ?
C92 C91 C90 121.0(2) . . ?
C91 C92 C93 120.0(3) . . ?
C92 C93 C94 121.7(3) . . ?
C93 C94 C89 117.7(2) . . ?
C93 C94 C95 118.8(2) . . ?
C89 C94 C95 123.5(2) . . ?
C97 C95 C94 110.7(2) . . ?
C97 C95 C96 110.8(2) . . ?
C94 C95 C96 112.1(2) . . ?
C90 C98 C99 112.9(2) . . ?
C90 C98 C100 112.6(2) . . ?
C99 C98 C100 109.1(2) . . ?
C137 N12 C139 119.8(2) . . ?
C137 N12 Na2 115.71(16) . . ?
C139 N12 Na2 121.61(14) . . ?
C135 N11 C126 107.96(18) . . ?
C135 N11 Al4 123.67(15) . . ?
C126 N11 Al4 127.89(15) . . ?
N9 C101 C106 122.9(2) . . ?
N9 C101 C102 121.0(2) . . ?
C106 C101 C102 116.1(2) . . ?
C103 C102 C101 120.3(2) . . ?
C103 C102 C107 117.6(2) . . ?
C101 C102 C107 121.9(2) . . ?
C104 C103 C102 122.7(3) . . ?
C103 C104 C105 118.2(2) . . ?
C104 C105 C106 122.1(3) . . ?
C105 C106 C101 120.4(2) . . ?
C105 C106 C110 114.3(2) . . ?
C101 C106 C110 125.3(2) . . ?
C102 C107 C108 109.7(2) . . ?
C102 C107 C109 115.2(2) . . ?
C108 C107 C109 111.1(2) . . ?
N9 Al4 N10 121.65(9) . . ?
N9 Al4 N11 114.06(9) . . ?
N10 Al4 N11 110.04(9) . . ?
N9 Al4 C113 91.69(9) . . ?
N10 Al4 C113 90.92(9) . . ?
N11 Al4 C113 126.90(9) . . ?
C106 C110 C112 110.9(2) . . ?
C106 C110 C111 113.9(2) . . ?
C112 C110 C111 109.5(2) . . ?
C115 C113 C114 111.27(19) . . ?
C115 C113 Al3 113.03(16) . . ?
C114 C113 Al3 117.47(17) . . ?
C115 C113 Al4 97.70(15) . . ?
C114 C113 Al4 131.39(17) . . ?
Al3 C113 Al4 82.48(9) . . ?
C116 C115 C113 120.8(2) . . ?
C116 C115 Na2 69.91(14) . . ?
C113 C115 Na2 94.24(14) . . ?
C115 C116 N10 117.6(2) . . ?
C115 C116 C117 132.6(2) . . ?
N10 C116 C117 109.7(2) . . ?
C115 C116 Na2 80.53(15) . . ?
N10 C116 Na2 84.68(13) . . ?
C117 C116 Na2 101.41(14) . . ?
C120 C117 C116 100.39(18) . . ?
C120 C117 C118 112.0(2) . . ?
C116 C117 C118 112.6(2) . . ?
C120 C117 C119 111.8(2) . . ?
C116 C117 C119 111.4(2) . . ?
C118 C117 C119 108.5(2) . . ?
C121 C120 C125 120.0(2) . . ?
C121 C120 C117 131.0(2) . . ?
C125 C120 C117 109.1(2) . . ?
C120 C121 C122 120.0(2) . . ?
C121 C122 C123 119.6(2) . . ?
C124 C123 C122 121.1(2) . . ?
C123 C124 C125 118.9(2) . . ?
C124 C125 N10 127.8(2) . . ?
C124 C125 C120 120.3(2) . . ?
N10 C125 C120 111.8(2) . . ?
C127 C126 C131 121.0(2) . . ?
C127 C126 N11 127.9(2) . . ?
C131 C126 N11 111.1(2) . . ?
C126 C127 C128 117.7(2) . . ?
C129 C128 C127 121.4(2) . . ?
C128 C129 C130 120.3(2) . . ?
C128 C129 Na1 94.74(16) . 1_565 ?
C130 C129 Na1 123.68(18) . 1_565 ?
C131 C130 C129 118.4(2) . . ?
C130 C131 C126 121.0(2) . . ?
C130 C131 C132 129.4(2) . . ?
C126 C131 C132 109.6(2) . . ?
C131 C132 C134 108.3(2) . . ?
C131 C132 C135 100.87(18) . . ?
C134 C132 C135 113.0(2) . . ?
C131 C132 C133 109.0(2) . . ?
C134 C132 C133 113.1(2) . . ?
C135 C132 C133 111.7(2) . . ?
C136 C135 N11 118.2(2) . . ?
C136 C135 C132 131.4(2) . . ?
N11 C135 C132 110.30(19) . . ?
C135 C136 C137 137.2(2) . . ?
C135 C136 Na2 139.81(17) . . ?
C137 C136 Na2 78.44(13) . . ?
N12 C137 C136 115.2(2) . . ?
N12 C137 C138 119.9(2) . . ?
C136 C137 C138 124.8(2) . . ?
C144 C139 C140 121.8(2) . . ?
C144 C139 N12 120.1(2) . . ?
C140 C139 N12 118.0(2) . . ?
C141 C140 C139 117.7(2) . . ?
C141 C140 C148 120.5(2) . . ?
C139 C140 C148 121.8(2) . . ?
C142 C141 C140 121.2(3) . . ?
C141 C142 C143 120.4(2) . . ?
C142 C143 C144 121.1(3) . . ?
C139 C144 C143 117.8(2) . . ?
C139 C144 C145 121.7(2) . . ?
C143 C144 C145 120.4(2) . . ?
C144 C145 C147 113.4(2) . . ?
C144 C145 C146 110.0(2) . . ?
C147 C145 C146 110.4(2) . . ?
C140 C148 C149 113.0(2) . . ?
C140 C148 C150 111.2(3) . . ?
C149 C148 C150 110.5(2) . . ?
C151 C152 C153 113.9(3) . . ?
C152 C153 C154 114.8(2) . . ?
C155 C154 C153 115.3(2) . . ?
C154 C155 C156 113.9(3) . . ?
C159 C158 C157 112.8(2) . . ?
C160 C159 C158 114.9(2) . . ?
C159 C160 C161 113.1(2) . . ?
C160 C161 C162 113.7(2) . . ?
C1A C2A C3A 113.0(6) . . ?
C4A C3A C2A 111.8(5) . . ?
C5A C4A C3A 112.8(6) . . ?
C4A C5A C6A 113.2(6) . . ?
C1B C2B C3B 121.3(14) . . ?
C4B C3B C2B 117.9(13) . . ?
C5B C4B C3B 153.3(16) . . ?
C4B C5B C6B 126.1(14) . . ?
C3F C2F C1F 119.4(19) . . ?
C2F C3F C4F 115.6(15) . . ?
C5F C4F C3F 140(2) . . ?
C4F C5F C6F 129.7(19) . . ?
C3C C2C C1C 117.5(17) . . ?
C4C C3C C2C 145.2(17) . . ?
C5C C4C C3C 127.9(17) . . ?
C4C C5C C6C 124.7(18) . . ?
C3D C2D C1D 101.5(12) . . ?
C4D C3D C2D 121.1(12) . . ?
C3D C4D C5D 115.3(10) . . ?
C4D C5D C6D 114.5(10) . . ?
C3E C2E C1E 119.1(12) . . ?
C4E C3E C2E 111.6(13) . . ?
C3E C4E C5E 116.6(13) . . ?
C4E C5E C6E 106.0(12) . . ?
C3G C2G C1G 125.4(13) . . ?
C2G C3G C4G 112.3(11) . . ?
C3G C4G C5G 103.6(11) . . ?
C6G C5G C4G 117.0(13) . . ?

_refine_diff_density_max         0.439
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.050



####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2313964'
_audit_update_record             
;
2023-12-12 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H72 Al2 N4 O0.055'
_chemical_formula_sum            'C54 H72 Al2 N4 O0.06'
_chemical_formula_weight         831.99

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'
Al Al 0.0645 0.0514 '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           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                   11.397(2)
_cell_length_b                   19.267(3)
_cell_length_c                   23.219(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.80(2)
_cell_angle_gamma                90
_cell_volume                     4971.9(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9432
_cell_measurement_theta_min      2.298
_cell_measurement_theta_max      26.3665

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_F_000             1802
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.436
_exptl_crystal_size_mid          0.392
_exptl_crystal_size_min          0.310
_exptl_absorpt_coefficient_mu    0.097
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7214
_exptl_absorpt_correction_T_max  0.7454
_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                   'Incoatec Microsource'
_diffrn_detector_type            'Bruker Photon III C7 CMOS'
_diffrn_measurement_device_type  'Bruker Smart APEX II Quazar'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            211152
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.388
_diffrn_reflns_theta_max         26.408
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10165
_reflns_number_gt                8898
_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 v2012.2'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_solution    'SHELXT(Sheldrick,Acta Cryst.(2015)A71,3-8)'
_computing_structure_refinement  'SHELXL-2019/1 (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)+(0.0339P)²+2.7290P] 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     'SHELXL-2019/1 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.0022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10165
_refine_ls_number_parameters     577
_refine_ls_number_restraints     581
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0884
_refine_ls_wR_factor_gt          0.0830
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.002
_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 0.34390(3) 0.33678(2) 0.67472(2) 0.01564(9) Uani 1 1 d . U . . .
H2 H 0.4526(13) 0.3848(8) 0.6771(6) 0.027(4) Uiso 1 1 d . . . . .
Al2 Al 0.40712(3) 0.21050(2) 0.70779(2) 0.01483(9) Uani 1 1 d . U . . .
O1 O 0.3562(14) 0.2634(9) 0.6554(7) 0.026(3) Uani 0.055(3) 1 d D U . A 2
N2 N 0.21096(9) 0.39351(5) 0.63322(4) 0.0172(2) Uani 1 1 d D U . . .
C2 C 0.38881(10) 0.23538(6) 0.78973(5) 0.0171(2) Uani 1 1 d . . . . .
C1 C 0.32756(10) 0.29712(6) 0.79420(5) 0.0164(2) Uani 1 1 d . . . . .
N1 N 0.28924(9) 0.34381(5) 0.74629(4) 0.0163(2) Uani 1 1 d D U . . .
N3 N 0.57555(9) 0.18853(5) 0.71724(4) 0.0165(2) Uani 1 1 d D U . . .
N4 N 0.35101(9) 0.11730(5) 0.69176(4) 0.0166(2) Uani 1 1 d D U . . .
C3 C 0.41106(11) 0.19635(7) 0.84242(5) 0.0205(3) Uani 1 1 d . . . . .
H3 H 0.452930 0.153573 0.843444 0.025 Uiso 1 1 calc R U . . .
C4 C 0.37443(12) 0.21767(7) 0.89306(5) 0.0229(3) Uani 1 1 d . . . . .
H4 H 0.392858 0.189660 0.927562 0.028 Uiso 1 1 calc R U . . .
C5 C 0.31094(12) 0.27970(7) 0.89387(5) 0.0226(3) Uani 1 1 d . . . . .
H5 H 0.285333 0.293823 0.928319 0.027 Uiso 1 1 calc R U . . .
C6 C 0.28639(11) 0.31994(6) 0.84330(5) 0.0182(2) Uani 1 1 d . . . . .
C7 C 0.21586(11) 0.38662(6) 0.82710(5) 0.0184(2) Uani 1 1 d . . . . .
C8 C 0.28509(13) 0.44988(7) 0.85821(6) 0.0255(3) Uani 1 1 d . . . . .
H8A H 0.363678 0.452979 0.847787 0.038 Uiso 1 1 calc R U . . .
H8B H 0.296593 0.444602 0.901081 0.038 Uiso 1 1 calc R U . . .
H8C H 0.239018 0.492252 0.845549 0.038 Uiso 1 1 calc R U . . .
C9 C 0.08953(12) 0.38360(7) 0.83946(6) 0.0253(3) Uani 1 1 d . . . . .
H9A H 0.046275 0.426573 0.825747 0.038 Uiso 1 1 calc R U . . .
H9B H 0.095636 0.378329 0.882003 0.038 Uiso 1 1 calc R U . . .
H9C H 0.045777 0.343959 0.818551 0.038 Uiso 1 1 calc R U . . .
C10 C 0.21527(10) 0.39087(6) 0.76081(5) 0.0168(2) Uani 1 1 d . . . . .
C11 C 0.14622(11) 0.43546(6) 0.71971(5) 0.0187(2) Uani 1 1 d . . . . .
H11 H 0.098673 0.469146 0.733888 0.022 Uiso 1 1 calc R U . . .
C12 C 0.14167(10) 0.43430(6) 0.65856(5) 0.0186(2) Uani 1 1 d . . . . .
C13 C 0.05152(12) 0.48301(7) 0.62136(6) 0.0244(3) Uani 1 1 d . . . . .
H13A H 0.086889 0.529438 0.621924 0.037 Uiso 0.734(17) 1 calc R U P . .
H13B H -0.020964 0.485271 0.637441 0.037 Uiso 0.734(17) 1 calc R U P . .
H13C H 0.030254 0.465880 0.580636 0.037 Uiso 0.734(17) 1 calc R U P . .
H13D H -0.022769 0.457621 0.604743 0.037 Uiso 0.266(17) 1 calc R U P . .
H13E H 0.085083 0.501788 0.589227 0.037 Uiso 0.266(17) 1 calc R U P . .
H13F H 0.033865 0.521180 0.646031 0.037 Uiso 0.266(17) 1 calc R U P . .
C14 C 0.20504(10) 0.40078(7) 0.57042(5) 0.0183(2) Uani 1 1 d . . . . .
C15 C 0.26601(11) 0.45566(7) 0.54987(5) 0.0215(3) Uani 1 1 d . . . . .
C16 C 0.26085(12) 0.45950(7) 0.48923(6) 0.0264(3) Uani 1 1 d . . . . .
H16 H 0.300590 0.496478 0.474295 0.032 Uiso 1 1 calc R U . . .
C17 C 0.19917(13) 0.41063(8) 0.45063(6) 0.0282(3) Uani 1 1 d . . . . .
H17 H 0.196338 0.414359 0.409551 0.034 Uiso 1 1 calc R U . . .
C18 C 0.14138(12) 0.35612(8) 0.47174(6) 0.0268(3) Uani 1 1 d . . . . .
H18 H 0.099572 0.322613 0.444830 0.032 Uiso 1 1 calc R U . . .
C19 C 0.14345(11) 0.34955(7) 0.53184(5) 0.0215(3) Uani 1 1 d . . . . .
C20 C 0.08042(12) 0.28950(7) 0.55482(6) 0.0272(3) Uani 1 1 d . . . . .
H20 H 0.129782 0.277288 0.594743 0.033 Uiso 1 1 calc R U . . .
C21 C -0.04334(15) 0.30957(9) 0.56300(9) 0.0499(5) Uani 1 1 d . . . . .
H21A H -0.093489 0.324070 0.524984 0.075 Uiso 1 1 calc R U . . .
H21B H -0.036042 0.347990 0.591234 0.075 Uiso 1 1 calc R U . . .
H21C H -0.080567 0.269638 0.578081 0.075 Uiso 1 1 calc R U . . .
C22 C 0.07141(15) 0.22424(8) 0.51700(7) 0.0368(3) Uani 1 1 d . . . . .
H22A H 0.014136 0.232083 0.479351 0.055 Uiso 1 1 calc R U . . .
H22B H 0.043643 0.185433 0.537809 0.055 Uiso 1 1 calc R U . . .
H22C H 0.150672 0.213243 0.509530 0.055 Uiso 1 1 calc R U . . .
C23 C 0.33892(12) 0.50972(7) 0.59032(6) 0.0248(3) Uani 1 1 d . . . . .
H23 H 0.329854 0.500439 0.631488 0.030 Uiso 1 1 calc R U . . .
C24 C 0.47298(12) 0.50430(8) 0.58977(6) 0.0307(3) Uani 1 1 d . . . . .
H24A H 0.484868 0.517077 0.550602 0.046 Uiso 1 1 calc R U . . .
H24B H 0.500479 0.456542 0.598899 0.046 Uiso 1 1 calc R U . . .
H24C H 0.519226 0.535820 0.619439 0.046 Uiso 1 1 calc R U . . .
C25 C 0.29384(15) 0.58380(8) 0.57345(7) 0.0361(3) Uani 1 1 d . . . . .
H25A H 0.308857 0.595629 0.534669 0.054 Uiso 1 1 calc R U . . .
H25B H 0.336631 0.616585 0.603045 0.054 Uiso 1 1 calc R U . . .
H25C H 0.207321 0.586395 0.571895 0.054 Uiso 1 1 calc R U . . .
C26 C 0.75131(11) 0.11334(7) 0.75448(6) 0.0259(3) Uani 1 1 d . . . . .
H26A H 0.768611 0.068570 0.738130 0.039 Uiso 1 1 calc R U . . .
H26B H 0.777707 0.112188 0.797613 0.039 Uiso 1 1 calc R U . . .
H26C H 0.794338 0.150249 0.738679 0.039 Uiso 1 1 calc R U . . .
C27 C 0.61786(11) 0.12724(6) 0.73759(5) 0.0183(2) Uani 1 1 d . . . . .
C28 C 0.54234(11) 0.07120(7) 0.74412(5) 0.0197(2) Uani 1 1 d . . . . .
H1 H 0.5825(14) 0.0304(8) 0.7629(7) 0.030 Uiso 1 1 d . U . . .
C29 C 0.41935(11) 0.06499(6) 0.71995(5) 0.0181(2) Uani 1 1 d . . . . .
C30 C 0.36363(12) -0.00519(7) 0.72494(6) 0.0257(3) Uani 1 1 d . . . . .
H30A H 0.286490 0.000797 0.736387 0.039 Uiso 1 1 calc R U . . .
H30B H 0.417790 -0.032917 0.754913 0.039 Uiso 1 1 calc R U . . .
H30C H 0.350419 -0.029030 0.686758 0.039 Uiso 1 1 calc R U . . .
C31 C 0.65536(10) 0.24552(6) 0.71188(5) 0.0180(2) Uani 1 1 d . . . . .
C32 C 0.71531(10) 0.28187(6) 0.76237(6) 0.0198(2) Uani 1 1 d . . . . .
C33 C 0.78380(11) 0.33961(7) 0.75416(6) 0.0240(3) Uani 1 1 d . . . . .
H33 H 0.825041 0.364942 0.787666 0.029 Uiso 1 1 calc R U . . .
C34 C 0.79307(12) 0.36082(7) 0.69848(6) 0.0275(3) Uani 1 1 d . . . . .
H34 H 0.840372 0.400201 0.693968 0.033 Uiso 1 1 calc R U . . .
C35 C 0.73319(12) 0.32445(7) 0.64937(6) 0.0259(3) Uani 1 1 d . . . . .
H35 H 0.739684 0.339355 0.611195 0.031 Uiso 1 1 calc R U . . .
C36 C 0.66355(11) 0.26642(7) 0.65475(6) 0.0212(3) Uani 1 1 d . . . . .
C37 C 0.60161(12) 0.22507(7) 0.60082(5) 0.0243(3) Uani 1 1 d . . . . .
H37 H 0.526542 0.205018 0.609592 0.029 Uiso 1 1 calc R U . . .
C38 C 0.68096(14) 0.16407(9) 0.59039(7) 0.0386(4) Uani 1 1 d . . . . .
H38A H 0.638906 0.137187 0.556173 0.058 Uiso 1 1 calc R U . . .
H38B H 0.697888 0.134202 0.625415 0.058 Uiso 1 1 calc R U . . .
H38C H 0.756751 0.181874 0.582910 0.058 Uiso 1 1 calc R U . . .
C39 C 0.56441(17) 0.26886(9) 0.54517(7) 0.0447(4) Uani 1 1 d . . . . .
H39A H 0.517214 0.240395 0.513328 0.067 Uiso 1 1 calc R U . . .
H39B H 0.636433 0.286193 0.533357 0.067 Uiso 1 1 calc R U . . .
H39C H 0.515633 0.308159 0.553006 0.067 Uiso 1 1 calc R U . . .
C40 C 0.70956(11) 0.26164(7) 0.82503(5) 0.0231(3) Uani 1 1 d . . . . .
H40 H 0.657756 0.219414 0.822937 0.028 Uiso 1 1 calc R U . . .
C41 C 0.83488(13) 0.24402(8) 0.86263(6) 0.0342(3) Uani 1 1 d . . . . .
H41A H 0.873029 0.208974 0.842235 0.051 Uiso 1 1 calc R U . . .
H41B H 0.826893 0.225824 0.900993 0.051 Uiso 1 1 calc R U . . .
H41C H 0.884590 0.286023 0.868635 0.051 Uiso 1 1 calc R U . . .
C42 C 0.65364(14) 0.31945(8) 0.85557(6) 0.0315(3) Uani 1 1 d . . . . .
H42A H 0.707231 0.359847 0.861605 0.047 Uiso 1 1 calc R U . . .
H42B H 0.642346 0.302802 0.893858 0.047 Uiso 1 1 calc R U . . .
H42C H 0.575602 0.332674 0.830784 0.047 Uiso 1 1 calc R U . . .
C43 C 0.23530(11) 0.09775(6) 0.65544(5) 0.0178(2) Uani 1 1 d . . . . .
C44 C 0.12860(11) 0.11132(7) 0.67427(5) 0.0207(3) Uani 1 1 d . . . . .
C45 C 0.01983(12) 0.08783(7) 0.63936(6) 0.0261(3) Uani 1 1 d . . . . .
H45 H -0.053036 0.096758 0.651507 0.031 Uiso 1 1 calc R U . . .
C46 C 0.01629(12) 0.05195(8) 0.58766(6) 0.0307(3) Uani 1 1 d . . . . .
H46 H -0.058218 0.035275 0.565044 0.037 Uiso 1 1 calc R U . . .
C47 C 0.12174(13) 0.04027(8) 0.56875(6) 0.0294(3) Uani 1 1 d . . . . .
H47 H 0.118479 0.016087 0.532767 0.035 Uiso 1 1 calc R U . . .
C48 C 0.23247(12) 0.06332(7) 0.60150(5) 0.0223(3) Uani 1 1 d . . . . .
C49 C 0.34533(12) 0.05427(7) 0.57707(6) 0.0257(3) Uani 1 1 d . . . . .
H49 H 0.416929 0.060556 0.610414 0.031 Uiso 1 1 calc R U . . .
C50 C 0.34856(13) 0.11103(8) 0.53155(6) 0.0302(3) Uani 1 1 d . . . . .
H50A H 0.421959 0.106261 0.516480 0.045 Uiso 1 1 calc R U . . .
H50B H 0.347758 0.156641 0.550141 0.045 Uiso 1 1 calc R U . . .
H50C H 0.278027 0.106618 0.498814 0.045 Uiso 1 1 calc R U . . .
C51 C 0.35522(17) -0.01711(8) 0.54960(7) 0.0412(4) Uani 1 1 d . . . . .
H51A H 0.290171 -0.022651 0.514404 0.062 Uiso 1 1 calc R U . . .
H51B H 0.348804 -0.053374 0.578337 0.062 Uiso 1 1 calc R U . . .
H51C H 0.433032 -0.021016 0.538465 0.062 Uiso 1 1 calc R U . . .
C52 C 0.12727(11) 0.14838(7) 0.73172(6) 0.0249(3) Uani 1 1 d . . . . .
H52 H 0.211978 0.162024 0.750042 0.030 Uiso 1 1 calc R U . . .
C53 C 0.08363(13) 0.10051(8) 0.77535(6) 0.0316(3) Uani 1 1 d . . . . .
H53A H 0.001671 0.084774 0.757963 0.047 Uiso 1 1 calc R U . . .
H53B H 0.084101 0.125890 0.811979 0.047 Uiso 1 1 calc R U . . .
H53C H 0.137207 0.060259 0.784014 0.047 Uiso 1 1 calc R U . . .
C54 C 0.05206(13) 0.21486(8) 0.72138(7) 0.0326(3) Uani 1 1 d . . . . .
H54A H 0.084213 0.245813 0.695131 0.049 Uiso 1 1 calc R U . . .
H54B H 0.055408 0.238148 0.759229 0.049 Uiso 1 1 calc R U . . .
H54C H -0.031619 0.203178 0.703148 0.049 Uiso 1 1 calc 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 O1 1.500(17) . ?
Al1 H2 1.538(15) . ?
Al1 N1 1.9046(10) . ?
Al1 N2 1.9422(11) . ?
Al1 Al2 2.6044(6) . ?
Al2 O1 1.594(15) . ?
Al2 N4 1.9149(11) . ?
Al2 N3 1.9303(11) . ?
Al2 C2 2.0172(12) . ?
N2 C12 1.3390(16) . ?
N2 C14 1.4514(14) . ?
C2 C1 1.3947(17) . ?
C2 C3 1.4103(17) . ?
C1 C6 1.3965(16) . ?
C1 N1 1.4220(15) . ?
N1 C10 1.3312(15) . ?
N3 C27 1.3227(16) . ?
N3 C31 1.4486(15) . ?
N4 C29 1.3509(16) . ?
N4 C43 1.4489(15) . ?
C3 C4 1.3940(18) . ?
C4 C5 1.3993(19) . ?
C5 C6 1.3829(17) . ?
C6 C7 1.5180(17) . ?
C7 C9 1.5303(17) . ?
C7 C10 1.5399(15) . ?
C7 C8 1.5418(17) . ?
C10 C11 1.3912(17) . ?
C11 C12 1.4094(17) . ?
C12 C13 1.5130(17) . ?
C14 C15 1.4054(18) . ?
C14 C19 1.4111(18) . ?
C15 C16 1.3982(17) . ?
C15 C23 1.5205(18) . ?
C16 C17 1.380(2) . ?
C17 C18 1.386(2) . ?
C18 C19 1.3959(17) . ?
C19 C20 1.5196(19) . ?
C20 C21 1.515(2) . ?
C20 C22 1.524(2) . ?
C23 C24 1.5343(19) . ?
C23 C25 1.538(2) . ?
C26 C27 1.5081(17) . ?
C27 C28 1.4097(18) . ?
C28 C29 1.3949(17) . ?
C29 C30 1.5092(17) . ?
C31 C32 1.4059(17) . ?
C31 C36 1.4092(17) . ?
C32 C33 1.3960(18) . ?
C32 C40 1.5216(17) . ?
C33 C34 1.3820(19) . ?
C34 C35 1.383(2) . ?
C35 C36 1.3927(18) . ?
C36 C37 1.5197(18) . ?
C37 C39 1.5226(19) . ?
C37 C38 1.535(2) . ?
C40 C42 1.5331(19) . ?
C40 C41 1.5379(19) . ?
C43 C44 1.4049(17) . ?
C43 C48 1.4112(17) . ?
C44 C45 1.3976(17) . ?
C44 C52 1.5161(17) . ?
C45 C46 1.3780(19) . ?
C46 C47 1.386(2) . ?
C47 C48 1.3940(18) . ?
C48 C49 1.5265(18) . ?
C49 C50 1.5269(19) . ?
C49 C51 1.531(2) . ?
C52 C54 1.530(2) . ?
C52 C53 1.5321(19) . ?

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 H2 116.7(8) . . ?
O1 Al1 N1 113.5(6) . . ?
H2 Al1 N1 110.1(5) . . ?
O1 Al1 N2 119.8(6) . . ?
H2 Al1 N2 102.3(5) . . ?
N1 Al1 N2 91.31(5) . . ?
O1 Al1 Al2 33.8(6) . . ?
H2 Al1 Al2 112.6(6) . . ?
N1 Al1 Al2 86.09(3) . . ?
N2 Al1 Al2 143.75(4) . . ?
O1 Al2 N4 113.7(6) . . ?
O1 Al2 N3 114.3(6) . . ?
N4 Al2 N3 95.58(5) . . ?
O1 Al2 C2 118.1(6) . . ?
N4 Al2 C2 107.84(5) . . ?
N3 Al2 C2 104.66(5) . . ?
O1 Al2 Al1 31.6(6) . . ?
N4 Al2 Al1 139.47(4) . . ?
N3 Al2 Al1 116.20(4) . . ?
C2 Al2 Al1 88.65(4) . . ?
Al1 O1 Al2 114.6(10) . . ?
C12 N2 C14 118.95(10) . . ?
C12 N2 Al1 125.70(8) . . ?
C14 N2 Al1 114.22(7) . . ?
C1 C2 C3 112.77(11) . . ?
C1 C2 Al2 115.52(8) . . ?
C3 C2 Al2 130.93(9) . . ?
C2 C1 C6 126.40(11) . . ?
C2 C1 N1 123.60(10) . . ?
C6 C1 N1 109.81(10) . . ?
C10 N1 C1 109.56(10) . . ?
C10 N1 Al1 128.12(8) . . ?
C1 N1 Al1 122.31(8) . . ?
C27 N3 C31 121.42(10) . . ?
C27 N3 Al2 120.73(8) . . ?
C31 N3 Al2 116.84(8) . . ?
C29 N4 C43 116.15(10) . . ?
C29 N4 Al2 118.27(8) . . ?
C43 N4 Al2 125.35(8) . . ?
C4 C3 C2 123.00(12) . . ?
C3 C4 C5 121.02(11) . . ?
C6 C5 C4 118.39(11) . . ?
C5 C6 C1 118.38(11) . . ?
C5 C6 C7 132.95(11) . . ?
C1 C6 C7 108.62(10) . . ?
C6 C7 C9 112.94(10) . . ?
C6 C7 C10 100.22(9) . . ?
C9 C7 C10 113.18(10) . . ?
C6 C7 C8 111.41(10) . . ?
C9 C7 C8 110.32(10) . . ?
C10 C7 C8 108.35(10) . . ?
N1 C10 C11 122.72(11) . . ?
N1 C10 C7 110.74(10) . . ?
C11 C10 C7 126.52(11) . . ?
C10 C11 C12 124.77(11) . . ?
N2 C12 C11 123.93(11) . . ?
N2 C12 C13 120.35(11) . . ?
C11 C12 C13 115.72(11) . . ?
C15 C14 C19 121.63(11) . . ?
C15 C14 N2 119.82(11) . . ?
C19 C14 N2 118.44(11) . . ?
C16 C15 C14 117.91(12) . . ?
C16 C15 C23 118.76(12) . . ?
C14 C15 C23 123.31(11) . . ?
C17 C16 C15 121.30(13) . . ?
C16 C17 C18 120.07(12) . . ?
C17 C18 C19 121.21(12) . . ?
C18 C19 C14 117.85(12) . . ?
C18 C19 C20 121.03(12) . . ?
C14 C19 C20 121.12(11) . . ?
C21 C20 C19 112.06(13) . . ?
C21 C20 C22 109.70(12) . . ?
C19 C20 C22 113.73(12) . . ?
C15 C23 C24 110.93(11) . . ?
C15 C23 C25 111.87(11) . . ?
C24 C23 C25 109.76(12) . . ?
N3 C27 C28 122.64(11) . . ?
N3 C27 C26 121.21(11) . . ?
C28 C27 C26 116.15(11) . . ?
C29 C28 C27 127.27(11) . . ?
N4 C29 C28 123.44(11) . . ?
N4 C29 C30 119.90(11) . . ?
C28 C29 C30 116.64(11) . . ?
C32 C31 C36 121.41(11) . . ?
C32 C31 N3 120.30(11) . . ?
C36 C31 N3 118.11(11) . . ?
C33 C32 C31 117.79(12) . . ?
C33 C32 C40 118.59(11) . . ?
C31 C32 C40 123.61(11) . . ?
C34 C33 C32 121.62(12) . . ?
C33 C34 C35 119.71(12) . . ?
C34 C35 C36 121.31(12) . . ?
C35 C36 C31 118.15(12) . . ?
C35 C36 C37 121.12(12) . . ?
C31 C36 C37 120.69(11) . . ?
C36 C37 C39 113.58(12) . . ?
C36 C37 C38 110.44(11) . . ?
C39 C37 C38 110.70(13) . . ?
C32 C40 C42 111.50(11) . . ?
C32 C40 C41 111.60(11) . . ?
C42 C40 C41 109.07(11) . . ?
C44 C43 C48 120.83(11) . . ?
C44 C43 N4 120.63(10) . . ?
C48 C43 N4 118.52(11) . . ?
C45 C44 C43 118.48(11) . . ?
C45 C44 C52 118.84(11) . . ?
C43 C44 C52 122.65(11) . . ?
C46 C45 C44 121.24(13) . . ?
C45 C46 C47 119.82(12) . . ?
C46 C47 C48 121.26(12) . . ?
C47 C48 C43 118.29(12) . . ?
C47 C48 C49 119.76(12) . . ?
C43 C48 C49 121.87(11) . . ?
C48 C49 C50 109.09(11) . . ?
C48 C49 C51 113.79(12) . . ?
C50 C49 C51 109.87(11) . . ?
C44 C52 C54 111.75(11) . . ?
C44 C52 C53 111.48(11) . . ?
C54 C52 C53 110.79(11) . . ?

_refine_diff_density_max         0.521
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.038



####################################################################### 
# 
# 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_sad
_database_code_depnum_ccdc_archive 'CCDC 2313965'
_audit_update_record             
;
2023-12-12 deposited with the CCDC.	2024-07-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H74 Al2 N4, 0.058(C14 H10), 2.383(C6 H6)'
_chemical_formula_sum            'C79.12 H88.88 Al2 N4'
_chemical_formula_weight         1149.78

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'
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                   13.678(2)
_cell_length_b                   24.176(3)
_cell_length_c                   41.390(4)
_cell_angle_alpha                87.42(2)
_cell_angle_beta                 81.81(2)
_cell_angle_gamma                83.70(2)
_cell_volume                     13459(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9649
_cell_measurement_theta_min      4.576
_cell_measurement_theta_max      26.307

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_F_000             4941
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_absorpt_coefficient_mu    0.089
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Bruker Rotating Anode'
_diffrn_detector_type            'Bruker Photon III C14 CMOS'
_diffrn_measurement_device_type  'Bruker Smart APEX II Ultra'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            637374
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_av_R_equivalents  0.0991
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         0.848
_diffrn_reflns_theta_max         26.402
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             54987
_reflns_number_gt                41059
_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 v2012.2'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'

_computing_structure_solution    
"SHELXT(Sheldrick,Act_computing_structure_refinement 'SHELXL-2019/1 (Sheldrick, 2019)"
_computing_molecular_graphics    'ShelXle Rev: 1539'
_computing_publication_material  'ShelXle Rev: 1539'
_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)+(0.0633P)²+17.7235P] 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         54987
_refine_ls_number_parameters     3524
_refine_ls_number_restraints     4854
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1693
_refine_ls_wR_factor_gt          0.1547
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.002
_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
Al1A Al 0.41365(5) 0.57952(3) 0.86929(2) 0.01500(13) Uani 1 1 d D . . . .
H1A H 0.3749(18) 0.5546(10) 0.9022(4) 0.028(7) Uiso 1 1 d D . . . .
N1A N 0.55516(13) 0.56043(7) 0.85888(4) 0.0163(4) Uani 1 1 d . . . . .
N2A N 0.42938(13) 0.65685(7) 0.87239(4) 0.0175(4) Uani 1 1 d . . . . .
C1A C 0.59669(15) 0.50586(9) 0.86943(5) 0.0179(4) Uani 1 1 d . . . . .
C2A C 0.61760(16) 0.49889(9) 0.90170(6) 0.0217(5) Uani 1 1 d . . . . .
C3A C 0.65964(19) 0.44678(10) 0.91144(6) 0.0290(5) Uani 1 1 d . . . . .
H3A H 0.675433 0.441213 0.933043 0.035 Uiso 1 1 calc R U . . .
C4A C 0.67886(19) 0.40292(10) 0.89025(6) 0.0312(6) Uani 1 1 d . . . . .
H4A H 0.706842 0.367594 0.897444 0.037 Uiso 1 1 calc R U . . .
C5A C 0.65739(17) 0.41058(10) 0.85877(6) 0.0255(5) Uani 1 1 d . . . . .
H5A H 0.670605 0.380256 0.844413 0.031 Uiso 1 1 calc R U . . .
C6A C 0.61655(16) 0.46208(9) 0.84754(5) 0.0197(4) Uani 1 1 d . . . . .
C7A C 0.59882(18) 0.54664(10) 0.92537(6) 0.0256(5) Uani 1 1 d . . . . .
H7A H 0.551590 0.576002 0.916492 0.031 Uiso 1 1 calc R U . . .
C8A C 0.6939(2) 0.57255(15) 0.92766(8) 0.0543(9) Uani 1 1 d . . . . .
H8AA H 0.741860 0.544694 0.936312 0.081 Uiso 1 1 calc R U . . .
H8AB H 0.679126 0.604110 0.942243 0.081 Uiso 1 1 calc R U . . .
H8AC H 0.721989 0.585536 0.905890 0.081 Uiso 1 1 calc R U . . .
C9A C 0.5513(3) 0.52924(13) 0.95922(7) 0.0449(7) Uani 1 1 d . . . . .
H9AA H 0.489207 0.513485 0.957556 0.067 Uiso 1 1 calc R U . . .
H9AB H 0.537142 0.561801 0.973052 0.067 Uiso 1 1 calc R U . . .
H9AC H 0.596788 0.501218 0.968879 0.067 Uiso 1 1 calc R U . . .
C10A C 0.59407(17) 0.46916(10) 0.81259(6) 0.0224(5) Uani 1 1 d . . . . .
H10A H 0.579215 0.509940 0.807983 0.027 Uiso 1 1 calc R U . . .
C11A C 0.68104(18) 0.44775(11) 0.78738(6) 0.0281(5) Uani 1 1 d . . . . .
H11A H 0.664244 0.456599 0.765365 0.042 Uiso 1 1 calc R U . . .
H11B H 0.694666 0.407328 0.790311 0.042 Uiso 1 1 calc R U . . .
H11C H 0.740027 0.465597 0.790296 0.042 Uiso 1 1 calc R U . . .
C12A C 0.50183(19) 0.44161(14) 0.80880(7) 0.0392(7) Uani 1 1 d . . . . .
H12A H 0.485741 0.448730 0.786559 0.059 Uiso 1 1 calc R U . . .
H12B H 0.446036 0.456947 0.824494 0.059 Uiso 1 1 calc R U . . .
H12C H 0.514253 0.401383 0.812892 0.059 Uiso 1 1 calc R U . . .
C13A C 0.61998(16) 0.59521(9) 0.84514(5) 0.0194(4) Uani 1 1 d . . . . .
C14A C 0.72721(17) 0.57403(10) 0.83452(6) 0.0245(5) Uani 1 1 d . . . . .
H14A H 0.731669 0.550264 0.815690 0.037 Uiso 1 1 calc R U . . .
H14B H 0.753707 0.552429 0.852537 0.037 Uiso 1 1 calc R U . . .
H14C H 0.765864 0.605639 0.828444 0.037 Uiso 1 1 calc R U . . .
C15A C 0.59378(17) 0.65235(9) 0.84100(5) 0.0216(5) Uani 1 1 d . . . . .
H15A H 0.638771 0.673091 0.827086 0.026 Uiso 1 1 calc R U . . .
C16A C 0.50624(17) 0.68089(9) 0.85587(5) 0.0191(4) Uani 1 1 d . . . . .
C17A C 0.49005(18) 0.74445(9) 0.85755(5) 0.0220(5) Uani 1 1 d . . . . .
C18A C 0.5697(2) 0.76569(10) 0.87475(7) 0.0314(6) Uani 1 1 d . . . . .
H18A H 0.634746 0.758186 0.861460 0.047 Uiso 1 1 calc R U . . .
H18B H 0.570794 0.746642 0.896120 0.047 Uiso 1 1 calc R U . . .
H18C H 0.554765 0.805877 0.877692 0.047 Uiso 1 1 calc R U . . .
C19A C 0.4886(2) 0.77131(10) 0.82338(6) 0.0316(6) Uani 1 1 d . . . . .
H19A H 0.554495 0.764341 0.810599 0.047 Uiso 1 1 calc R U . . .
H19B H 0.470587 0.811534 0.825196 0.047 Uiso 1 1 calc R U . . .
H19C H 0.439650 0.755258 0.812486 0.047 Uiso 1 1 calc R U . . .
C20A C 0.39086(18) 0.75163(9) 0.87867(5) 0.0224(5) Uani 1 1 d . . . . .
C21A C 0.3332(2) 0.79915(10) 0.89063(6) 0.0284(5) Uani 1 1 d . . . . .
H21A H 0.352208 0.835132 0.884338 0.034 Uiso 1 1 calc R U . . .
C22A C 0.2469(2) 0.79278(10) 0.91203(6) 0.0322(6) Uani 1 1 d . . . . .
H22A H 0.206566 0.824795 0.920497 0.039 Uiso 1 1 calc R U . . .
C23A C 0.21903(19) 0.74025(10) 0.92119(7) 0.0313(6) Uani 1 1 d . . . . .
H23A H 0.160439 0.736801 0.936177 0.038 Uiso 1 1 calc R U . . .
C24A C 0.27571(18) 0.69236(10) 0.90872(6) 0.0256(5) Uani 1 1 d . . . . .
H24A H 0.256382 0.656336 0.914736 0.031 Uiso 1 1 calc R U . . .
C25A C 0.36042(17) 0.69931(9) 0.88744(5) 0.0201(4) Uani 1 1 d . . . . .
C26A C 0.32542(15) 0.57702(8) 0.83481(5) 0.0156(4) Uani 1 1 d . . . . .
C27A C 0.34400(16) 0.62201(9) 0.80896(5) 0.0169(4) Uani 1 1 d . . . . .
C28A C 0.27577(17) 0.66917(9) 0.80662(6) 0.0220(5) Uani 1 1 d . . . . .
H28A H 0.215726 0.672812 0.821409 0.026 Uiso 1 1 calc R U . . .
C29A C 0.29466(19) 0.71052(10) 0.78306(6) 0.0266(5) Uani 1 1 d . . . . .
H29A H 0.247404 0.742178 0.781921 0.032 Uiso 1 1 calc R U . . .
C30A C 0.38131(19) 0.70648(10) 0.76114(6) 0.0257(5) Uani 1 1 d . . . . .
H30A H 0.393132 0.734756 0.744803 0.031 Uiso 1 1 calc R U . . .
C31A C 0.45063(18) 0.66067(10) 0.76333(5) 0.0240(5) Uani 1 1 d . . . . .
H31A H 0.510660 0.657463 0.748526 0.029 Uiso 1 1 calc R U . . .
C32A C 0.43217(17) 0.61938(9) 0.78722(5) 0.0207(4) Uani 1 1 d . . . . .
H32A H 0.480896 0.588564 0.788783 0.025 Uiso 1 1 calc R U . . .
Al2A Al 0.21725(5) 0.48279(2) 0.86634(2) 0.01489(13) Uani 1 1 d D . . . .
H2A H 0.3104(14) 0.4481(9) 0.8755(6) 0.024(6) Uiso 1 1 d D . . . .
N3A N 0.11584(14) 0.49153(7) 0.90395(4) 0.0186(4) Uani 1 1 d . . . . .
N4A N 0.14419(13) 0.43556(7) 0.84473(4) 0.0166(4) Uani 1 1 d . . . . .
C33A C 0.13888(17) 0.52350(9) 0.93017(5) 0.0209(5) Uani 1 1 d . . . . .
C34A C 0.09630(18) 0.57900(10) 0.93379(6) 0.0246(5) Uani 1 1 d . . . . .
C35A C 0.12201(19) 0.60877(10) 0.95882(6) 0.0292(5) Uani 1 1 d . . . . .
H35A H 0.094410 0.646305 0.961782 0.035 Uiso 1 1 calc R U . . .
C36A C 0.1871(2) 0.58467(11) 0.97950(6) 0.0333(6) Uani 1 1 d . . . . .
H36A H 0.204710 0.605933 0.996134 0.040 Uiso 1 1 calc R U . . .
C37A C 0.2264(2) 0.52993(11) 0.97596(6) 0.0302(5) Uani 1 1 d . . . . .
H37A H 0.270296 0.513685 0.990424 0.036 Uiso 1 1 calc R U . . .
C38A C 0.20269(18) 0.49798(10) 0.95144(5) 0.0243(5) Uani 1 1 d . . . . .
C39A C 0.02335(18) 0.60631(10) 0.91177(6) 0.0265(5) Uani 1 1 d . . . . .
H39A H 0.001059 0.576071 0.899743 0.032 Uiso 1 1 calc R U . . .
C40A C 0.07137(19) 0.64643(10) 0.88636(6) 0.0313(6) Uani 1 1 d . . . . .
H40A H 0.133049 0.627724 0.874981 0.047 Uiso 1 1 calc R U . . .
H40B H 0.086206 0.679089 0.897233 0.047 Uiso 1 1 calc R U . . .
H40C H 0.025676 0.658228 0.870558 0.047 Uiso 1 1 calc R U . . .
C41A C -0.0693(2) 0.63659(11) 0.93127(7) 0.0366(6) Uani 1 1 d . . . . .
H41A H -0.118398 0.648548 0.916608 0.055 Uiso 1 1 calc R U . . .
H41B H -0.050959 0.669230 0.941299 0.055 Uiso 1 1 calc R U . . .
H41C H -0.097815 0.611351 0.948383 0.055 Uiso 1 1 calc R U . . .
C42A C 0.2403(2) 0.43656(10) 0.95001(6) 0.0290(5) Uani 1 1 d . . . . .
H42A H 0.219389 0.421696 0.930192 0.035 Uiso 1 1 calc R U . . .
C43A C 0.3530(2) 0.42611(12) 0.94689(7) 0.0404(7) Uani 1 1 d . . . . .
H43A H 0.373610 0.386419 0.943614 0.061 Uiso 1 1 calc R U . . .
H43B H 0.375278 0.437349 0.966857 0.061 Uiso 1 1 calc R U . . .
H43C H 0.382554 0.447850 0.928176 0.061 Uiso 1 1 calc R U . . .
C44A C 0.1922(3) 0.40480(12) 0.97981(7) 0.0432(7) Uani 1 1 d . . . . .
H44A H 0.211601 0.364791 0.977433 0.065 Uiso 1 1 calc R U . . .
H44B H 0.119789 0.412212 0.981542 0.065 Uiso 1 1 calc R U . . .
H44C H 0.214401 0.417036 0.999569 0.065 Uiso 1 1 calc R U . . .
C45A C 0.02926(17) 0.46926(9) 0.90884(5) 0.0213(5) Uani 1 1 d . . . . .
C46A C -0.03868(18) 0.47735(10) 0.94076(6) 0.0275(5) Uani 1 1 d . . . . .
H46A H -0.061327 0.517002 0.943255 0.041 Uiso 1 1 calc R U . . .
H46B H -0.002612 0.463852 0.958881 0.041 Uiso 1 1 calc R U . . .
H46C H -0.096180 0.456433 0.940858 0.041 Uiso 1 1 calc R U . . .
C47A C -0.00181(17) 0.43742(10) 0.88569(6) 0.0232(5) Uani 1 1 d . . . . .
H47A H -0.066129 0.425264 0.890683 0.028 Uiso 1 1 calc R U . . .
C48A C 0.05277(16) 0.42191(9) 0.85604(5) 0.0190(4) Uani 1 1 d . . . . .
C49A C 0.01370(17) 0.38605(10) 0.83240(6) 0.0235(5) Uani 1 1 d . . . . .
C50A C -0.0034(2) 0.32836(11) 0.84808(6) 0.0356(6) Uani 1 1 d . . . . .
H50A H -0.025218 0.305211 0.832186 0.053 Uiso 1 1 calc R U . . .
H50B H -0.054599 0.332561 0.867201 0.053 Uiso 1 1 calc R U . . .
H50C H 0.058630 0.310571 0.854839 0.053 Uiso 1 1 calc R U . . .
C51A C -0.08153(19) 0.41465(12) 0.82119(6) 0.0339(6) Uani 1 1 d . . . . .
H51A H -0.068859 0.451066 0.811073 0.051 Uiso 1 1 calc R U . . .
H51B H -0.133462 0.419629 0.840060 0.051 Uiso 1 1 calc R U . . .
H51C H -0.103353 0.391578 0.805266 0.051 Uiso 1 1 calc R U . . .
C52A C 0.09957(17) 0.38202(9) 0.80534(5) 0.0200(4) Uani 1 1 d . . . . .
C53A C 0.11296(18) 0.35462(9) 0.77618(6) 0.0241(5) Uani 1 1 d . . . . .
H53A H 0.061749 0.335388 0.770095 0.029 Uiso 1 1 calc R U . . .
C54A C 0.20311(19) 0.35587(10) 0.75594(6) 0.0255(5) Uani 1 1 d . . . . .
H54A H 0.213795 0.337090 0.735869 0.031 Uiso 1 1 calc R U . . .
C55A C 0.27750(18) 0.38423(10) 0.76476(6) 0.0252(5) Uani 1 1 d . . . . .
H55A H 0.339026 0.384011 0.750808 0.030 Uiso 1 1 calc R U . . .
C56A C 0.26357(17) 0.41315(9) 0.79382(5) 0.0210(5) Uani 1 1 d . . . . .
H56A H 0.313636 0.433644 0.799565 0.025 Uiso 1 1 calc R U . . .
C57A C 0.17437(16) 0.41080(8) 0.81384(5) 0.0174(4) Uani 1 1 d . . . . .
C58A C 0.24562(15) 0.54763(8) 0.83607(5) 0.0151(4) Uani 1 1 d . . . . .
C59A C 0.17671(16) 0.55520(8) 0.81046(5) 0.0173(4) Uani 1 1 d . . . . .
C60A C 0.21098(17) 0.55531(9) 0.77692(5) 0.0214(5) Uani 1 1 d . . . . .
H60A H 0.280392 0.553136 0.769746 0.026 Uiso 1 1 calc R U . . .
C61A C 0.14598(19) 0.55853(10) 0.75398(6) 0.0267(5) Uani 1 1 d . . . . .
H61A H 0.171200 0.558186 0.731378 0.032 Uiso 1 1 calc R U . . .
C62A C 0.04444(19) 0.56225(10) 0.76379(6) 0.0290(5) Uani 1 1 d . . . . .
H62A H -0.000127 0.564742 0.748028 0.035 Uiso 1 1 calc R U . . .
C63A C 0.00861(18) 0.56229(10) 0.79670(6) 0.0286(5) Uani 1 1 d . . . . .
H63A H -0.060971 0.565073 0.803628 0.034 Uiso 1 1 calc R U . . .
C64A C 0.07386(17) 0.55828(9) 0.81977(6) 0.0230(5) Uani 1 1 d . . . . .
H64A H 0.048087 0.557614 0.842324 0.028 Uiso 1 1 calc R U . . .
Al1B Al 0.75993(5) 0.51071(3) 0.62717(2) 0.01439(13) Uani 1 1 d D . . . .
H1B H 0.6530(12) 0.5339(10) 0.6246(6) 0.027(7) Uiso 1 1 d D . . . .
N1B N 0.84764(13) 0.51756(7) 0.58671(4) 0.0164(4) Uani 1 1 d . . . . .
N2B N 0.81993(13) 0.56356(7) 0.64901(4) 0.0172(4) Uani 1 1 d . . . . .
C1B C 0.82362(16) 0.48571(9) 0.56043(5) 0.0181(4) Uani 1 1 d . . . . .
C2B C 0.74331(16) 0.50708(9) 0.54431(5) 0.0202(4) Uani 1 1 d . . . . .
C3B C 0.71495(18) 0.47430(10) 0.52109(6) 0.0251(5) Uani 1 1 d . . . . .
H3B H 0.661208 0.488184 0.509769 0.030 Uiso 1 1 calc R U . . .
C4B C 0.76335(18) 0.42199(10) 0.51419(6) 0.0266(5) Uani 1 1 d . . . . .
H4B H 0.741458 0.399797 0.498820 0.032 Uiso 1 1 calc R U . . .
C5B C 0.84373(17) 0.40214(10) 0.52976(6) 0.0240(5) Uani 1 1 d . . . . .
H5B H 0.877183 0.366387 0.524686 0.029 Uiso 1 1 calc R U . . .
C6B C 0.87685(16) 0.43359(9) 0.55282(5) 0.0190(4) Uani 1 1 d . . . . .
C7B C 0.68978(17) 0.56502(9) 0.55041(5) 0.0215(5) Uani 1 1 d . . . . .
H7B H 0.712669 0.579199 0.570086 0.026 Uiso 1 1 calc R U . . .
C8B C 0.57692(17) 0.56503(10) 0.55757(6) 0.0261(5) Uani 1 1 d . . . . .
H8BA H 0.551410 0.554945 0.537916 0.039 Uiso 1 1 calc R U . . .
H8BB H 0.546775 0.602225 0.564099 0.039 Uiso 1 1 calc R U . . .
H8BC H 0.560282 0.537931 0.575282 0.039 Uiso 1 1 calc R U . . .
C9B C 0.71931(19) 0.60447(10) 0.52153(6) 0.0285(5) Uani 1 1 d . . . . .
H9BA H 0.699667 0.590956 0.501678 0.043 Uiso 1 1 calc R U . . .
H9BB H 0.791386 0.605832 0.518536 0.043 Uiso 1 1 calc R U . . .
H9BC H 0.685760 0.641859 0.525900 0.043 Uiso 1 1 calc R U . . .
C10B C 0.96907(16) 0.41129(9) 0.56777(5) 0.0213(5) Uani 1 1 d . . . . .
H10B H 0.988111 0.441898 0.580307 0.026 Uiso 1 1 calc R U . . .
C11B C 1.05609(18) 0.39511(12) 0.54107(6) 0.0321(6) Uani 1 1 d . . . . .
H11D H 1.037474 0.367158 0.527295 0.048 Uiso 1 1 calc R U . . .
H11E H 1.114087 0.379670 0.551206 0.048 Uiso 1 1 calc R U . . .
H11F H 1.072301 0.428171 0.527648 0.048 Uiso 1 1 calc R U . . .
C12B C 0.95189(18) 0.36198(10) 0.59146(6) 0.0280(5) Uani 1 1 d . . . . .
H12D H 0.939765 0.330015 0.579402 0.042 Uiso 1 1 calc R U . . .
H12E H 0.894151 0.372002 0.607804 0.042 Uiso 1 1 calc R U . . .
H12F H 1.010719 0.352255 0.602402 0.042 Uiso 1 1 calc R U . . .
C13B C 0.92300(16) 0.54888(9) 0.58096(5) 0.0198(4) Uani 1 1 d . . . . .
C14B C 0.98422(18) 0.55086(10) 0.54769(6) 0.0270(5) Uani 1 1 d . . . . .
H14D H 0.940989 0.549795 0.530818 0.041 Uiso 1 1 calc R U . . .
H14E H 1.034860 0.518760 0.545666 0.041 Uiso 1 1 calc R U . . .
H14F H 1.016580 0.585304 0.544960 0.041 Uiso 1 1 calc R U . . .
C15B C 0.94873(17) 0.58206(9) 0.60473(5) 0.0220(5) Uani 1 1 d . . . . .
H15B H 1.005021 0.601946 0.598649 0.026 Uiso 1 1 calc R U . . .
C16B C 0.89981(16) 0.58858(9) 0.63624(5) 0.0192(4) Uani 1 1 d . . . . .
C17B C 0.93112(17) 0.62649(9) 0.66085(6) 0.0218(5) Uani 1 1 d . . . . .
C18B C 1.03839(18) 0.60918(11) 0.66696(7) 0.0314(6) Uani 1 1 d . . . . .
H18D H 1.045286 0.569895 0.674049 0.047 Uiso 1 1 calc R U . . .
H18E H 1.054710 0.632106 0.683983 0.047 Uiso 1 1 calc R U . . .
H18F H 1.083711 0.614497 0.646752 0.047 Uiso 1 1 calc R U . . .
C19B C 0.9169(2) 0.68802(10) 0.64928(6) 0.0289(5) Uani 1 1 d . . . . .
H19D H 0.958108 0.693063 0.628187 0.043 Uiso 1 1 calc R U . . .
H19E H 0.936613 0.711594 0.665379 0.043 Uiso 1 1 calc R U . . .
H19F H 0.846935 0.698496 0.646940 0.043 Uiso 1 1 calc R U . . .
C20B C 0.85688(16) 0.61554(9) 0.69037(5) 0.0193(4) Uani 1 1 d . . . . .
C21B C 0.84417(18) 0.63525(9) 0.72161(6) 0.0231(5) Uani 1 1 d . . . . .
H21B H 0.887364 0.660061 0.727576 0.028 Uiso 1 1 calc R U . . .
C22B C 0.76731(19) 0.61831(10) 0.74420(6) 0.0255(5) Uani 1 1 d . . . . .
H22B H 0.757128 0.632090 0.765690 0.031 Uiso 1 1 calc R U . . .
C23B C 0.70514(18) 0.58129(10) 0.73558(6) 0.0249(5) Uani 1 1 d . . . . .
H23B H 0.653178 0.569848 0.751351 0.030 Uiso 1 1 calc R U . . .
C24B C 0.71778(17) 0.56079(9) 0.70430(5) 0.0216(5) Uani 1 1 d . . . . .
H24B H 0.675670 0.535269 0.698435 0.026 Uiso 1 1 calc R U . . .
C25B C 0.79356(16) 0.57871(9) 0.68200(5) 0.0174(4) Uani 1 1 d . . . . .
C26B C 0.76928(15) 0.44123(8) 0.65471(5) 0.0154(4) Uani 1 1 d . . . . .
C27B C 0.85352(16) 0.43855(8) 0.67459(5) 0.0163(4) Uani 1 1 d . . . . .
C28B C 0.84282(17) 0.43227(9) 0.70869(5) 0.0212(5) Uani 1 1 d . . . . .
H28B H 0.780247 0.425116 0.720340 0.025 Uiso 1 1 calc R U . . .
C29B C 0.92197(19) 0.43629(10) 0.72578(6) 0.0266(5) Uani 1 1 d . . . . .
H29B H 0.912481 0.432236 0.748913 0.032 Uiso 1 1 calc R U . . .
C30B C 1.01422(18) 0.44609(10) 0.70963(6) 0.0273(5) Uani 1 1 d . . . . .
H30B H 1.068071 0.448579 0.721490 0.033 Uiso 1 1 calc R U . . .
C31B C 1.02715(17) 0.45222(9) 0.67599(6) 0.0243(5) Uani 1 1 d . . . . .
H31B H 1.090329 0.458727 0.664549 0.029 Uiso 1 1 calc R U . . .
C32B C 0.94757(16) 0.44886(9) 0.65888(6) 0.0202(4) Uani 1 1 d . . . . .
H32B H 0.957444 0.453732 0.635788 0.024 Uiso 1 1 calc R U . . .
Al2B Al 0.59877(5) 0.40309(2) 0.62852(2) 0.01436(13) Uani 1 1 d D . . . .
H2B H 0.6303(19) 0.4285(10) 0.5950(4) 0.028(7) Uiso 1 1 d D . . . .
N3B N 0.45793(13) 0.41939(7) 0.64177(4) 0.0160(4) Uani 1 1 d . . . . .
N4B N 0.58939(13) 0.32500(7) 0.62602(4) 0.0164(4) Uani 1 1 d . . . . .
C33B C 0.41113(16) 0.47314(9) 0.63186(6) 0.0195(4) Uani 1 1 d . . . . .
C34B C 0.37160(18) 0.47748(10) 0.60244(6) 0.0263(5) Uani 1 1 d . . . . .
C35B C 0.32585(19) 0.52919(12) 0.59325(7) 0.0358(6) Uani 1 1 d . . . . .
H35B H 0.298843 0.533183 0.573256 0.043 Uiso 1 1 calc R U . . .
C36B C 0.3194(2) 0.57441(11) 0.61278(7) 0.0387(7) Uani 1 1 d . . . . .
H36B H 0.286862 0.609097 0.606400 0.046 Uiso 1 1 calc R U . . .
C37B C 0.35988(19) 0.56960(10) 0.64153(7) 0.0331(6) Uani 1 1 d . . . . .
H37B H 0.355366 0.601283 0.654640 0.040 Uiso 1 1 calc R U . . .
C38B C 0.40730(17) 0.51926(9) 0.65178(6) 0.0236(5) Uani 1 1 d . . . . .
C39B C 0.3778(2) 0.42862(11) 0.58019(6) 0.0316(6) Uani 1 1 d . . . . .
H39B H 0.404982 0.394527 0.591883 0.038 Uiso 1 1 calc R U . . .
C40B C 0.4483(2) 0.43722(12) 0.54862(6) 0.0356(6) Uani 1 1 d . . . . .
H40D H 0.451588 0.404995 0.534817 0.053 Uiso 1 1 calc R U . . .
H40E H 0.514753 0.441255 0.553891 0.053 Uiso 1 1 calc R U . . .
H40F H 0.423824 0.470903 0.536933 0.053 Uiso 1 1 calc R U . . .
C41B C 0.2752(2) 0.41871(15) 0.57224(7) 0.0473(8) Uani 1 1 d . . . . .
H41D H 0.249753 0.450168 0.558969 0.071 Uiso 1 1 calc R U . . .
H41E H 0.229646 0.415214 0.592578 0.071 Uiso 1 1 calc R U . . .
H41F H 0.280705 0.384395 0.560075 0.071 Uiso 1 1 calc R U . . .
C42B C 0.45376(18) 0.51468(10) 0.68331(6) 0.0266(5) Uani 1 1 d . . . . .
H42B H 0.520845 0.493398 0.678491 0.032 Uiso 1 1 calc R U . . .
C43B C 0.4686(2) 0.57097(12) 0.69589(8) 0.0457(8) Uani 1 1 d . . . . .
H43D H 0.507972 0.591584 0.678748 0.069 Uiso 1 1 calc R U . . .
H43E H 0.503461 0.565372 0.715064 0.069 Uiso 1 1 calc R U . . .
H43F H 0.403743 0.592200 0.701944 0.069 Uiso 1 1 calc R U . . .
C44B C 0.3942(2) 0.48280(12) 0.71065(6) 0.0337(6) Uani 1 1 d . . . . .
H44D H 0.325579 0.500224 0.714273 0.050 Uiso 1 1 calc R U . . .
H44E H 0.424091 0.483627 0.730761 0.050 Uiso 1 1 calc R U . . .
H44F H 0.394832 0.444109 0.704446 0.050 Uiso 1 1 calc R U . . .
C45B C 0.39727(16) 0.38207(9) 0.65519(5) 0.0188(4) Uani 1 1 d . . . . .
C46B C 0.28785(16) 0.39907(10) 0.66426(6) 0.0241(5) Uani 1 1 d . . . . .
H46J H 0.253653 0.395938 0.645261 0.036 Uiso 1 1 calc R U . . .
H46K H 0.277739 0.437679 0.671306 0.036 Uiso 1 1 calc R U . . .
H46L H 0.260957 0.374641 0.682097 0.036 Uiso 1 1 calc R U . . .
C47B C 0.42955(17) 0.32547(9) 0.65949(5) 0.0204(4) Uani 1 1 d . . . . .
H47B H 0.388174 0.303782 0.674161 0.025 Uiso 1 1 calc R U . . .
C48B C 0.51743(17) 0.29884(9) 0.64390(5) 0.0186(4) Uani 1 1 d . . . . .
C49B C 0.54134(17) 0.23534(9) 0.64329(6) 0.0216(5) Uani 1 1 d . . . . .
C50B C 0.5522(2) 0.21157(10) 0.67780(6) 0.0335(6) Uani 1 1 d . . . . .
H50D H 0.574886 0.171737 0.676724 0.050 Uiso 1 1 calc R U . . .
H50E H 0.487802 0.216905 0.691713 0.050 Uiso 1 1 calc R U . . .
H50F H 0.600713 0.230921 0.686992 0.050 Uiso 1 1 calc R U . . .
C51B C 0.46260(19) 0.20771(10) 0.62876(7) 0.0308(6) Uani 1 1 d . . . . .
H51D H 0.454070 0.225007 0.607330 0.046 Uiso 1 1 calc R U . . .
H51E H 0.399386 0.212533 0.643321 0.046 Uiso 1 1 calc R U . . .
H51F H 0.483993 0.167902 0.626317 0.046 Uiso 1 1 calc R U . . .
C52B C 0.63887(17) 0.23072(9) 0.62102(6) 0.0215(5) Uani 1 1 d . . . . .
C53B C 0.70086(18) 0.18455(9) 0.60971(6) 0.0271(5) Uani 1 1 d . . . . .
H53B H 0.685694 0.148040 0.616499 0.033 Uiso 1 1 calc R U . . .
C54B C 0.78624(18) 0.19293(10) 0.58807(7) 0.0315(6) Uani 1 1 d . . . . .
H54B H 0.830470 0.161807 0.580274 0.038 Uiso 1 1 calc R U . . .
C55B C 0.80712(18) 0.24619(10) 0.57784(7) 0.0305(6) Uani 1 1 d . . . . .
H55B H 0.864970 0.250987 0.562752 0.037 Uiso 1 1 calc R U . . .
C56B C 0.74493(17) 0.29306(9) 0.58925(6) 0.0245(5) Uani 1 1 d . . . . .
H56B H 0.759342 0.329609 0.582240 0.029 Uiso 1 1 calc R U . . .
C57B C 0.66182(16) 0.28409(9) 0.61107(5) 0.0186(4) Uani 1 1 d . . . . .
C58B C 0.69459(15) 0.40792(8) 0.66011(5) 0.0157(4) Uani 1 1 d . . . . .
C59B C 0.69001(16) 0.36321(9) 0.68642(5) 0.0173(4) Uani 1 1 d . . . . .
C60B C 0.76165(17) 0.31716(9) 0.68633(6) 0.0229(5) Uani 1 1 d . . . . .
H60B H 0.816053 0.313786 0.669243 0.027 Uiso 1 1 calc R U . . .
C61B C 0.75390(19) 0.27645(10) 0.71096(6) 0.0294(5) Uani 1 1 d . . . . .
H61B H 0.803012 0.245395 0.710533 0.035 Uiso 1 1 calc R U . . .
C62B C 0.6754(2) 0.28048(10) 0.73622(6) 0.0300(6) Uani 1 1 d . . . . .
H62B H 0.671321 0.252834 0.753267 0.036 Uiso 1 1 calc R U . . .
C63B C 0.60316(19) 0.32517(10) 0.73630(6) 0.0285(5) Uani 1 1 d . . . . .
H63B H 0.548691 0.328166 0.753376 0.034 Uiso 1 1 calc R U . . .
C64B C 0.61008(17) 0.36580(10) 0.71142(6) 0.0230(5) Uani 1 1 d . . . . .
H64B H 0.559225 0.395915 0.711494 0.028 Uiso 1 1 calc R U . . .
Al1C Al 0.76690(5) 1.01272(3) 0.63111(2) 0.01495(13) Uani 1 1 d D . . . .
H1C H 0.6665(14) 1.0415(10) 0.6244(6) 0.030(7) Uiso 1 1 d D . . . .
N1C N 0.86377(13) 1.01256(7) 0.59235(4) 0.0185(4) Uani 1 1 d . . . . .
N2C N 0.83189(13) 1.06267(7) 0.65339(4) 0.0165(4) Uani 1 1 d . . . . .
C1C C 0.84235(17) 0.98136(9) 0.56548(5) 0.0208(5) Uani 1 1 d . . . . .
C2C C 0.77154(18) 1.00554(9) 0.54625(5) 0.0236(5) Uani 1 1 d . . . . .
C3C C 0.7492(2) 0.97426(10) 0.52128(6) 0.0293(5) Uani 1 1 d . . . . .
H3C H 0.701647 0.989851 0.507874 0.035 Uiso 1 1 calc R U . . .
C4C C 0.7950(2) 0.92078(11) 0.51563(6) 0.0315(6) Uani 1 1 d . . . . .
H4C H 0.777647 0.899724 0.498864 0.038 Uiso 1 1 calc R U . . .
C5C C 0.86579(19) 0.89836(10) 0.53444(6) 0.0289(5) Uani 1 1 d . . . . .
H5C H 0.897498 0.861949 0.530183 0.035 Uiso 1 1 calc R U . . .
C6C C 0.89210(17) 0.92778(10) 0.55959(6) 0.0233(5) Uani 1 1 d . . . . .
C7C C 0.72212(19) 1.06471(10) 0.55105(6) 0.0264(5) Uani 1 1 d . . . . .
H7C H 0.742857 1.078536 0.571190 0.032 Uiso 1 1 calc R U . . .
C8C C 0.7586(2) 1.10318(11) 0.52241(6) 0.0362(6) Uani 1 1 d . . . . .
H8CA H 0.831112 1.102105 0.520238 0.054 Uiso 1 1 calc R U . . .
H8CB H 0.728570 1.141355 0.526474 0.054 Uiso 1 1 calc R U . . .
H8CC H 0.739585 1.090639 0.502219 0.054 Uiso 1 1 calc R U . . .
C9C C 0.6090(2) 1.06745(11) 0.55636(6) 0.0313(6) Uani 1 1 d . . . . .
H9CA H 0.585673 1.058884 0.536014 0.047 Uiso 1 1 calc R U . . .
H9CB H 0.580733 1.104933 0.562954 0.047 Uiso 1 1 calc R U . . .
H9CC H 0.587882 1.040282 0.573524 0.047 Uiso 1 1 calc R U . . .
C10C C 0.97325(17) 0.90243(10) 0.57891(6) 0.0276(5) Uani 1 1 d . . . . .
H10C H 0.990977 0.932475 0.592166 0.033 Uiso 1 1 calc R U . . .
C11C C 0.9394(2) 0.85549(11) 0.60259(7) 0.0346(6) Uani 1 1 d . . . . .
H11G H 0.927902 0.823809 0.590169 0.052 Uiso 1 1 calc R U . . .
H11H H 0.877641 0.868852 0.616335 0.052 Uiso 1 1 calc R U . . .
H11I H 0.990872 0.843797 0.616419 0.052 Uiso 1 1 calc R U . . .
C12C C 1.0672(2) 0.88080(13) 0.55650(8) 0.0455(8) Uani 1 1 d . . . . .
H12G H 1.053005 0.849687 0.544131 0.068 Uiso 1 1 calc R U . . .
H12H H 1.119849 0.868093 0.569697 0.068 Uiso 1 1 calc R U . . .
H12I H 1.088805 0.910769 0.541321 0.068 Uiso 1 1 calc R U . . .
C13C C 0.94482(17) 1.03976(9) 0.58743(6) 0.0225(5) Uani 1 1 d . . . . .
C14C C 1.0105(2) 1.03844(11) 0.55486(6) 0.0345(6) Uani 1 1 d . . . . .
H14G H 0.969184 1.044478 0.537269 0.052 Uiso 1 1 calc R U . . .
H14H H 1.050015 1.002137 0.552522 0.052 Uiso 1 1 calc R U . . .
H14I H 1.054949 1.067842 0.553645 0.052 Uiso 1 1 calc R U . . .
C15C C 0.97258(18) 1.07151(10) 0.61151(6) 0.0251(5) Uani 1 1 d . . . . .
H15C H 1.033446 1.087595 0.606405 0.030 Uiso 1 1 calc R U . . .
C16C C 0.91917(16) 1.08148(9) 0.64205(5) 0.0190(4) Uani 1 1 d . . . . .
C17C C 0.95404(17) 1.11732(9) 0.66685(6) 0.0220(5) Uani 1 1 d . . . . .
C18C C 0.9561(2) 1.17771(10) 0.65354(6) 0.0312(6) Uani 1 1 d . . . . .
H18J H 1.005317 1.178802 0.633916 0.047 Uiso 1 1 calc R U . . .
H18K H 0.973823 1.200930 0.670171 0.047 Uiso 1 1 calc R U . . .
H18L H 0.890333 1.191850 0.648057 0.047 Uiso 1 1 calc R U . . .
C19C C 1.05567(19) 1.09339(11) 0.67560(7) 0.0328(6) Uani 1 1 d . . . . .
H19G H 1.105642 1.094608 0.656173 0.049 Uiso 1 1 calc R U . . .
H19H H 1.052571 1.054729 0.683547 0.049 Uiso 1 1 calc R U . . .
H19I H 1.073810 1.115503 0.692681 0.049 Uiso 1 1 calc R U . . .
C20C C 0.87193(16) 1.11324(9) 0.69492(5) 0.0192(4) Uani 1 1 d . . . . .
C21C C 0.85766(18) 1.13526(9) 0.72574(6) 0.0236(5) Uani 1 1 d . . . . .
H21C H 0.905859 1.156011 0.732511 0.028 Uiso 1 1 calc R U . . .
C22C C 0.77144(19) 1.12640(10) 0.74657(6) 0.0269(5) Uani 1 1 d . . . . .
H22C H 0.760336 1.141394 0.767757 0.032 Uiso 1 1 calc R U . . .
C23C C 0.70117(19) 1.09575(10) 0.73668(6) 0.0275(5) Uani 1 1 d . . . . .
H23C H 0.642115 1.090637 0.751111 0.033 Uiso 1 1 calc R U . . .
C24C C 0.71594(17) 1.07249(10) 0.70604(5) 0.0230(5) Uani 1 1 d . . . . .
H24C H 0.668697 1.050850 0.699466 0.028 Uiso 1 1 calc R U . . .
C25C C 0.80160(16) 1.08191(8) 0.68547(5) 0.0168(4) Uani 1 1 d . . . . .
C26C C 0.75616(15) 0.94440(9) 0.65982(5) 0.0165(4) Uani 1 1 d . . . . .
C27C C 0.83079(16) 0.93877(9) 0.68350(5) 0.0193(4) Uani 1 1 d . . . . .
C28C C 0.80495(19) 0.93527(10) 0.71739(6) 0.0269(5) Uani 1 1 d . . . . .
H28C H 0.737496 0.933036 0.726311 0.032 Uiso 1 1 calc R U . . .
C29C C 0.8761(2) 0.93500(11) 0.73829(7) 0.0351(6) Uani 1 1 d . . . . .
H29C H 0.856507 0.932827 0.761233 0.042 Uiso 1 1 calc R U . . .
C30C C 0.9747(2) 0.93785(11) 0.72612(7) 0.0358(6) Uani 1 1 d . . . . .
H30C H 1.023136 0.937289 0.740497 0.043 Uiso 1 1 calc R U . . .
C31C C 1.00201(18) 0.94151(10) 0.69280(7) 0.0312(6) Uani 1 1 d . . . . .
H31C H 1.069764 0.943388 0.684141 0.037 Uiso 1 1 calc R U . . .
C32C C 0.93077(17) 0.94250(9) 0.67167(6) 0.0238(5) Uani 1 1 d . . . . .
H32C H 0.950739 0.945770 0.648784 0.029 Uiso 1 1 calc R U . . .
Al2C Al 0.58963(5) 0.90924(3) 0.62821(2) 0.01655(13) Uani 1 1 d D . . . .
H2C H 0.6270(19) 0.9348(11) 0.5952(5) 0.033(7) Uiso 1 1 d D . . . .
N3C N 0.44753(13) 0.92508(8) 0.63913(4) 0.0187(4) Uani 1 1 d . . . . .
N4C N 0.57873(14) 0.83170(7) 0.62347(4) 0.0194(4) Uani 1 1 d . . . . .
C33C C 0.40356(16) 0.97843(9) 0.62758(6) 0.0216(5) Uani 1 1 d . . . . .
C34C C 0.37774(17) 1.02300(10) 0.64889(6) 0.0256(5) Uani 1 1 d . . . . .
C35C C 0.33953(19) 1.07391(11) 0.63597(7) 0.0340(6) Uani 1 1 d . . . . .
H35C H 0.322341 1.104811 0.649794 0.041 Uiso 1 1 calc R U . . .
C36C C 0.3263(2) 1.08014(12) 0.60359(8) 0.0417(7) Uani 1 1 d . . . . .
H36C H 0.300671 1.115178 0.595255 0.050 Uiso 1 1 calc R U . . .
C37C C 0.3503(2) 1.03548(12) 0.58319(7) 0.0369(6) Uani 1 1 d . . . . .
H37C H 0.339793 1.040091 0.560988 0.044 Uiso 1 1 calc R U . . .
C38C C 0.38954(18) 0.98382(11) 0.59458(6) 0.0279(5) Uani 1 1 d . . . . .
C39C C 0.38994(18) 1.01724(11) 0.68463(6) 0.0281(5) Uani 1 1 d . . . . .
H39C H 0.403451 0.976615 0.689975 0.034 Uiso 1 1 calc R U . . .
C40C C 0.4789(2) 1.04519(16) 0.69140(8) 0.0541(9) Uani 1 1 d . . . . .
H40G H 0.538706 1.029228 0.677662 0.081 Uiso 1 1 calc R U . . .
H40H H 0.487353 1.039151 0.714454 0.081 Uiso 1 1 calc R U . . .
H40I H 0.467852 1.085234 0.686465 0.081 Uiso 1 1 calc R U . . .
C41C C 0.2965(2) 1.03932(12) 0.70712(7) 0.0378(6) Uani 1 1 d . . . . .
H41G H 0.284901 1.079818 0.704046 0.057 Uiso 1 1 calc R U . . .
H41H H 0.305338 1.030141 0.729895 0.057 Uiso 1 1 calc R U . . .
H41I H 0.239298 1.022135 0.701823 0.057 Uiso 1 1 calc R U . . .
C42C C 0.4096(2) 0.93451(12) 0.57213(6) 0.0330(6) Uani 1 1 d . . . . .
H42C H 0.448854 0.903896 0.583234 0.040 Uiso 1 1 calc R U . . .
C43C C 0.3118(3) 0.91335(15) 0.56704(8) 0.0516(9) Uani 1 1 d . . . . .
H43G H 0.270863 0.943003 0.556791 0.077 Uiso 1 1 calc R U . . .
H43H H 0.276334 0.902275 0.588196 0.077 Uiso 1 1 calc R U . . .
H43I H 0.325634 0.881205 0.552885 0.077 Uiso 1 1 calc R U . . .
C44C C 0.4700(2) 0.94783(13) 0.53937(7) 0.0402(7) Uani 1 1 d . . . . .
H44G H 0.480112 0.914901 0.525836 0.060 Uiso 1 1 calc R U . . .
H44H H 0.534550 0.958534 0.542980 0.060 Uiso 1 1 calc R U . . .
H44I H 0.434128 0.978610 0.528228 0.060 Uiso 1 1 calc R U . . .
C45C C 0.38569(17) 0.88818(10) 0.65232(5) 0.0218(5) Uani 1 1 d . . . . .
C46C C 0.27699(17) 0.90637(11) 0.66201(6) 0.0279(5) Uani 1 1 d . . . . .
H46D H 0.249310 0.924770 0.643238 0.042 Uiso 1 1 calc R U . . .
H46E H 0.268965 0.932412 0.679898 0.042 Uiso 1 1 calc R U . . .
H46F H 0.241957 0.873770 0.669187 0.042 Uiso 1 1 calc R U . . .
C47C C 0.41765(18) 0.83163(10) 0.65634(6) 0.0242(5) Uani 1 1 d . . . . .
H47C H 0.376326 0.809723 0.670880 0.029 Uiso 1 1 calc R U . . .
C48C C 0.50566(18) 0.80538(9) 0.64050(5) 0.0218(5) Uani 1 1 d . . . . .
C49C C 0.5281(2) 0.74196(10) 0.63852(6) 0.0276(5) Uani 1 1 d . . . . .
C50C C 0.5431(3) 0.71627(11) 0.67221(7) 0.0459(8) Uani 1 1 d . . . . .
H50G H 0.568773 0.676953 0.670021 0.069 Uiso 1 1 calc R U . . .
H50H H 0.479452 0.719275 0.686615 0.069 Uiso 1 1 calc R U . . .
H50I H 0.590648 0.736142 0.681551 0.069 Uiso 1 1 calc R U . . .
C51C C 0.4470(2) 0.71601(12) 0.62421(7) 0.0407(7) Uani 1 1 d . . . . .
H51G H 0.436108 0.735056 0.603420 0.061 Uiso 1 1 calc R U . . .
H51H H 0.385146 0.719956 0.639514 0.061 Uiso 1 1 calc R U . . .
H51I H 0.467784 0.676439 0.620552 0.061 Uiso 1 1 calc R U . . .
C52C C 0.62364(18) 0.73768(9) 0.61522(6) 0.0246(5) Uani 1 1 d . . . . .
C53C C 0.68308(19) 0.69194(10) 0.60204(6) 0.0293(5) Uani 1 1 d . . . . .
H53C H 0.667101 0.655242 0.607959 0.035 Uiso 1 1 calc R U . . .
C54C C 0.76679(19) 0.70090(10) 0.57993(7) 0.0324(6) Uani 1 1 d . . . . .
H54C H 0.808677 0.670006 0.570668 0.039 Uiso 1 1 calc R U . . .
C55C C 0.78966(18) 0.75452(10) 0.57128(7) 0.0302(5) Uani 1 1 d . . . . .
H55C H 0.846655 0.759791 0.555896 0.036 Uiso 1 1 calc R U . . .
C56C C 0.73069(17) 0.80090(10) 0.58470(6) 0.0247(5) Uani 1 1 d . . . . .
H56C H 0.746391 0.837654 0.578808 0.030 Uiso 1 1 calc R U . . .
C57C C 0.64869(17) 0.79120(9) 0.60688(5) 0.0207(5) Uani 1 1 d . . . . .
C58C C 0.67986(16) 0.91195(8) 0.66184(5) 0.0170(4) Uani 1 1 d . . . . .
C59C C 0.67045(16) 0.86562(9) 0.68717(5) 0.0188(4) Uani 1 1 d . . . . .
C60C C 0.58573(17) 0.86515(10) 0.71012(6) 0.0230(5) Uani 1 1 d . . . . .
H60C H 0.533345 0.894244 0.709403 0.028 Uiso 1 1 calc R U . . .
C61C C 0.57571(19) 0.82315(10) 0.73411(6) 0.0281(5) Uani 1 1 d . . . . .
H61C H 0.517844 0.824306 0.749870 0.034 Uiso 1 1 calc R U . . .
C62C C 0.6502(2) 0.77975(10) 0.73496(6) 0.0308(6) Uani 1 1 d . . . . .
H62C H 0.643991 0.751006 0.751322 0.037 Uiso 1 1 calc R U . . .
C63C C 0.7337(2) 0.77863(10) 0.71175(6) 0.0330(6) Uani 1 1 d . . . . .
H63C H 0.784429 0.748499 0.711951 0.040 Uiso 1 1 calc R U . . .
C64C C 0.74424(18) 0.82094(9) 0.68818(6) 0.0262(5) Uani 1 1 d . . . . .
H64C H 0.802350 0.819576 0.672519 0.031 Uiso 1 1 calc R U . . .
Al1D Al 0.38983(5) 1.09326(3) 0.87349(2) 0.01694(13) Uani 1 1 d D . . . .
H1D H 0.3561(18) 1.0712(10) 0.9076(4) 0.026(7) Uiso 1 1 d D . . . .
N1D N 0.53202(14) 1.08349(7) 0.86286(4) 0.0189(4) Uani 1 1 d . . . . .
N2D N 0.38615(14) 1.17262(7) 0.87466(4) 0.0186(4) Uani 1 1 d . . . . .
C1D C 0.58677(17) 1.03762(9) 0.87842(6) 0.0224(5) Uani 1 1 d D . . . .
C2D C 0.61458(17) 1.04674(10) 0.90906(6) 0.0249(5) Uani 1 1 d . . . . .
C3D C 0.67481(19) 1.00481(11) 0.92308(6) 0.0326(6) Uani 1 1 d . . . . .
H3D H 0.695944 1.010450 0.943465 0.039 Uiso 1 1 calc R U . . .
C4D C 0.7040(2) 0.95514(12) 0.90753(7) 0.0422(7) Uani 1 1 d . . . . .
H4D H 0.747038 0.927347 0.916874 0.051 Uiso 1 1 calc R U . . .
C5D C 0.6710(3) 0.94568(12) 0.87858(7) 0.0462(8) Uani 1 1 d D . . . .
H5D H 0.689273 0.910590 0.868777 0.055 Uiso 1 1 calc R U . . .
C6D C 0.6113(2) 0.98620(10) 0.86326(6) 0.0347(6) Uani 1 1 d D . . . .
C7D C 0.58074(18) 1.10038(10) 0.92717(6) 0.0269(5) Uani 1 1 d . . . . .
H7D H 0.535622 1.124056 0.913922 0.032 Uiso 1 1 calc R U . . .
C8D C 0.6665(2) 1.13349(13) 0.93112(7) 0.0412(7) Uani 1 1 d . . . . .
H8DA H 0.701223 1.142933 0.909539 0.062 Uiso 1 1 calc R U . . .
H8DB H 0.712725 1.111098 0.943752 0.062 Uiso 1 1 calc R U . . .
H8DC H 0.640665 1.167754 0.942604 0.062 Uiso 1 1 calc R U . . .
C9D C 0.5205(2) 1.08805(12) 0.96034(7) 0.0372(6) Uani 1 1 d . . . . .
H9DA H 0.461672 1.070445 0.957021 0.056 Uiso 1 1 calc R U . . .
H9DB H 0.499826 1.122915 0.971788 0.056 Uiso 1 1 calc R U . . .
H9DC H 0.561594 1.062915 0.973429 0.056 Uiso 1 1 calc R U . . .
C10D C 0.5629(5) 0.9740(2) 0.83320(13) 0.0304(12) Uani 0.677(14) 1 d D U P A 1
H10D H 0.497852 0.997574 0.834024 0.036 Uiso 0.677(14) 1 calc R U P A 1
C11D C 0.6299(7) 0.9898(3) 0.80186(11) 0.054(2) Uani 0.677(14) 1 d D U P A 1
H11J H 0.602121 0.979021 0.782802 0.081 Uiso 0.677(14) 1 calc R U P A 1
H11K H 0.696641 0.970362 0.801951 0.081 Uiso 0.677(14) 1 calc R U P A 1
H11L H 0.633730 1.030102 0.800834 0.081 Uiso 0.677(14) 1 calc R U P A 1
C12D C 0.5440(10) 0.9131(4) 0.8326(3) 0.0349(18) Uani 0.677(14) 1 d D U P A 1
H12J H 0.511140 0.907377 0.813642 0.052 Uiso 0.677(14) 1 calc R U P A 1
H12K H 0.501326 0.903253 0.852647 0.052 Uiso 0.677(14) 1 calc R U P A 1
H12L H 0.607361 0.889457 0.831119 0.052 Uiso 0.677(14) 1 calc R U P A 1
C13D C 0.58762(17) 1.12302(9) 0.84873(5) 0.0203(4) Uani 1 1 d . . . . .
C14D C 0.69823(17) 1.10998(10) 0.83992(6) 0.0260(5) Uani 1 1 d . . . . .
H14J H 0.712080 1.076263 0.827050 0.039 Uiso 1 1 calc R U . . .
H14K H 0.729160 1.103982 0.859916 0.039 Uiso 1 1 calc R U . . .
H14L H 0.725414 1.141203 0.827062 0.039 Uiso 1 1 calc R U . . .
C15D C 0.54830(17) 1.17768(9) 0.84332(5) 0.0220(5) Uani 1 1 d . . . . .
H15D H 0.586928 1.200465 0.828439 0.026 Uiso 1 1 calc R U . . .
C16D C 0.45656(17) 1.20131(9) 0.85813(5) 0.0194(4) Uani 1 1 d . . . . .
C17D C 0.42620(17) 1.26423(9) 0.85925(6) 0.0221(5) Uani 1 1 d . . . . .
C18D C 0.4203(2) 1.28923(10) 0.82483(6) 0.0324(6) Uani 1 1 d . . . . .
H18G H 0.486834 1.286096 0.812176 0.049 Uiso 1 1 calc R U . . .
H18H H 0.394061 1.328558 0.826258 0.049 Uiso 1 1 calc R U . . .
H18I H 0.376324 1.269053 0.814043 0.049 Uiso 1 1 calc R U . . .
C19D C 0.49851(19) 1.29336(10) 0.87602(7) 0.0307(6) Uani 1 1 d . . . . .
H19J H 0.563975 1.290215 0.862676 0.046 Uiso 1 1 calc R U . . .
H19K H 0.503989 1.275735 0.897566 0.046 Uiso 1 1 calc R U . . .
H19L H 0.473816 1.332754 0.878534 0.046 Uiso 1 1 calc R U . . .
C20D C 0.32592(17) 1.26542(9) 0.87964(6) 0.0225(5) Uani 1 1 d . . . . .
C21D C 0.25731(19) 1.30966(10) 0.89005(6) 0.0291(5) Uani 1 1 d . . . . .
H21D H 0.270023 1.346966 0.884378 0.035 Uiso 1 1 calc R U . . .
C22D C 0.16919(19) 1.29795(10) 0.90906(7) 0.0329(6) Uani 1 1 d . . . . .
H22D H 0.120966 1.327701 0.916368 0.040 Uiso 1 1 calc R U . . .
C23D C 0.1506(2) 1.24341(11) 0.91754(7) 0.0328(6) Uani 1 1 d . . . . .
H23D H 0.089688 1.236465 0.930415 0.039 Uiso 1 1 calc R U . . .
C24D C 0.22005(18) 1.19873(10) 0.90742(6) 0.0259(5) Uani 1 1 d . . . . .
H24D H 0.208151 1.161405 0.913394 0.031 Uiso 1 1 calc R U . . .
C25D C 0.30697(17) 1.21101(9) 0.88832(5) 0.0204(4) Uani 1 1 d . . . . .
C26D C 0.30038(16) 1.08439(9) 0.84043(5) 0.0180(4) Uani 1 1 d . . . . .
C27D C 0.30767(17) 1.12817(9) 0.81361(5) 0.0211(5) Uani 1 1 d . . . . .
C28D C 0.23553(18) 1.17362(10) 0.81236(6) 0.0255(5) Uani 1 1 d . . . . .
H28D H 0.179221 1.177125 0.828748 0.031 Uiso 1 1 calc R U . . .
C29D C 0.2457(2) 1.21359(10) 0.78736(7) 0.0335(6) Uani 1 1 d . . . . .
H29D H 0.196135 1.244272 0.786765 0.040 Uiso 1 1 calc R U . . .
C30D C 0.3271(2) 1.20925(11) 0.76328(6) 0.0365(6) Uani 1 1 d . . . . .
H30D H 0.332988 1.236475 0.746030 0.044 Uiso 1 1 calc R U . . .
C31D C 0.3998(2) 1.16522(11) 0.76445(6) 0.0334(6) Uani 1 1 d . . . . .
H31D H 0.456119 1.162103 0.748048 0.040 Uiso 1 1 calc R U . . .
C32D C 0.39060(19) 1.12542(10) 0.78966(6) 0.0280(5) Uani 1 1 d . . . . .
H32D H 0.441830 1.095726 0.790593 0.034 Uiso 1 1 calc R U . . .
Al2D Al 0.24466(5) 0.98159(3) 0.87218(2) 0.01812(14) Uani 1 1 d D . . . .
H2D H 0.3527(13) 0.9681(11) 0.8773(7) 0.035(8) Uiso 1 1 d D . . . .
N3D N 0.15700(14) 0.96381(7) 0.91091(4) 0.0183(4) Uani 1 1 d . . . . .
N4D N 0.20349(16) 0.92672(8) 0.84688(5) 0.0242(4) Uani 1 1 d . . . . .
C33D C 0.17195(16) 0.99309(9) 0.93940(5) 0.0186(4) Uani 1 1 d . . . . .
C34D C 0.10684(17) 1.04018(9) 0.94967(5) 0.0206(5) Uani 1 1 d . . . . .
C35D C 0.12977(18) 1.07061(10) 0.97479(6) 0.0256(5) Uani 1 1 d . . . . .
H35D H 0.087638 1.103054 0.981680 0.031 Uiso 1 1 calc R U . . .
C36D C 0.21263(19) 1.05464(10) 0.98996(6) 0.0276(5) Uani 1 1 d . . . . .
H36D H 0.227039 1.076056 1.007058 0.033 Uiso 1 1 calc R U . . .
C37D C 0.27437(18) 1.00753(10) 0.98023(5) 0.0238(5) Uani 1 1 d . . . . .
H37D H 0.330597 0.996498 0.990982 0.029 Uiso 1 1 calc R U . . .
C38D C 0.25567(17) 0.97589(9) 0.95491(5) 0.0196(4) Uani 1 1 d . . . . .
C39D C 0.01189(17) 1.05777(10) 0.93516(6) 0.0237(5) Uani 1 1 d . . . . .
H39D H 0.003285 1.028635 0.919694 0.028 Uiso 1 1 calc R U . . .
C40D C 0.0161(2) 1.11328(10) 0.91598(6) 0.0317(6) Uani 1 1 d . . . . .
H40J H 0.074090 1.110680 0.899000 0.048 Uiso 1 1 calc R U . . .
H40K H 0.021468 1.142892 0.930846 0.048 Uiso 1 1 calc R U . . .
H40L H -0.044436 1.121824 0.905802 0.048 Uiso 1 1 calc R U . . .
C41D C -0.07853(19) 1.06141(11) 0.96187(6) 0.0328(6) Uani 1 1 d . . . . .
H41J H -0.139472 1.063586 0.951757 0.049 Uiso 1 1 calc R U . . .
H41K H -0.079146 1.094714 0.974571 0.049 Uiso 1 1 calc R U . . .
H41L H -0.074718 1.028240 0.976325 0.049 Uiso 1 1 calc R U . . .
C42D C 0.32205(17) 0.92227(9) 0.94647(5) 0.0213(5) Uani 1 1 d . . . . .
H42D H 0.305366 0.909122 0.925545 0.026 Uiso 1 1 calc R U . . .
C43D C 0.2987(2) 0.87762(10) 0.97296(6) 0.0313(6) Uani 1 1 d . . . . .
H43J H 0.227533 0.873316 0.975719 0.047 Uiso 1 1 calc R U . . .
H43K H 0.316779 0.888783 0.993611 0.047 Uiso 1 1 calc R U . . .
H43L H 0.336756 0.842153 0.966527 0.047 Uiso 1 1 calc R U . . .
C44D C 0.43232(18) 0.93000(11) 0.94142(6) 0.0300(5) Uani 1 1 d . . . . .
H44J H 0.470922 0.895112 0.934155 0.045 Uiso 1 1 calc R U . . .
H44K H 0.451816 0.940353 0.962034 0.045 Uiso 1 1 calc R U . . .
H44L H 0.445151 0.959504 0.924825 0.045 Uiso 1 1 calc R U . . .
C45D C 0.08726(17) 0.92862(9) 0.91317(6) 0.0214(5) Uani 1 1 d . . . . .
C46D C 0.02489(19) 0.91781(10) 0.94541(6) 0.0283(5) Uani 1 1 d . . . . .
H46G H -0.034343 0.944847 0.947920 0.042 Uiso 1 1 calc R U . . .
H46H H 0.063684 0.921501 0.963221 0.042 Uiso 1 1 calc R U . . .
H46I H 0.004781 0.880054 0.946073 0.042 Uiso 1 1 calc R U . . .
C47D C 0.06981(19) 0.89913(10) 0.88651(6) 0.0262(5) Uani 1 1 d . . . . .
H47D H 0.014953 0.877602 0.889844 0.031 Uiso 1 1 calc R U . . .
C48D C 0.12513(19) 0.89851(9) 0.85583(6) 0.0265(5) Uani 1 1 d . . . . .
C49D C 0.1050(2) 0.86388(10) 0.82771(6) 0.0338(6) Uani 1 1 d . . . . .
C50D C 0.0045(3) 0.88633(13) 0.81737(8) 0.0505(8) Uani 1 1 d . . . . .
H50J H 0.004316 0.926171 0.811812 0.076 Uiso 1 1 calc R U . . .
H50K H -0.048539 0.880697 0.835399 0.076 Uiso 1 1 calc R U . . .
H50L H -0.006449 0.866469 0.798290 0.076 Uiso 1 1 calc R U . . .
C51D C 0.1075(2) 0.80162(10) 0.83748(7) 0.0368(6) Uani 1 1 d . . . . .
H51J H 0.096590 0.780562 0.818859 0.055 Uiso 1 1 calc R U . . .
H51K H 0.055173 0.796291 0.855795 0.055 Uiso 1 1 calc R U . . .
H51L H 0.172337 0.788363 0.844015 0.055 Uiso 1 1 calc R U . . .
C52D C 0.1887(2) 0.87695(10) 0.80178(6) 0.0347(6) Uani 1 1 d . . . . .
C53D C 0.2156(3) 0.86014(11) 0.76968(7) 0.0464(8) Uani 1 1 d . . . . .
H53D H 0.178769 0.834994 0.760704 0.056 Uiso 1 1 calc R U . . .
C54D C 0.2970(3) 0.88065(12) 0.75104(7) 0.0502(9) Uani 1 1 d . . . . .
H54D H 0.317270 0.868420 0.729392 0.060 Uiso 1 1 calc R U . . .
C55D C 0.3490(3) 0.91866(12) 0.76354(7) 0.0464(8) Uani 1 1 d . . . . .
H55D H 0.403931 0.932640 0.750239 0.056 Uiso 1 1 calc R U . . .
C56D C 0.3222(2) 0.93677(11) 0.79533(6) 0.0354(6) Uani 1 1 d . . . . .
H56D H 0.357229 0.963297 0.803864 0.043 Uiso 1 1 calc R U . . .
C57D C 0.2429(2) 0.91491(10) 0.81402(6) 0.0297(6) Uani 1 1 d . . . . .
C58D C 0.22559(16) 1.05093(9) 0.84545(5) 0.0181(4) Uani 1 1 d . . . . .
C59D C 0.14296(17) 1.05257(9) 0.82503(5) 0.0196(4) Uani 1 1 d . . . . .
C60D C 0.15492(19) 1.06051(10) 0.79111(6) 0.0249(5) Uani 1 1 d . . . . .
H60D H 0.218058 1.067548 0.779847 0.030 Uiso 1 1 calc R U . . .
C61D C 0.0763(2) 1.05829(10) 0.77358(6) 0.0307(6) Uani 1 1 d . . . . .
H61D H 0.086461 1.063649 0.750514 0.037 Uiso 1 1 calc R U . . .
C62D C -0.0166(2) 1.04840(10) 0.78921(6) 0.0309(6) Uani 1 1 d . . . . .
H62D H -0.070343 1.047379 0.777079 0.037 Uiso 1 1 calc R U . . .
C63D C -0.03039(19) 1.04002(10) 0.82273(6) 0.0296(5) Uani 1 1 d . . . . .
H63D H -0.093930 1.033408 0.833848 0.035 Uiso 1 1 calc R U . . .
C64D C 0.04891(17) 1.04129(9) 0.84010(6) 0.0235(5) Uani 1 1 d . . . . .
H64D H 0.038893 1.034254 0.863036 0.028 Uiso 1 1 calc R U . . .
C10E C 0.6013(11) 0.9769(5) 0.8278(2) 0.033(3) Uani 0.323(14) 1 d D U P A 2
H10E H 0.556783 1.009086 0.820294 0.039 Uiso 0.323(14) 1 calc R U P A 2
C11E C 0.6956(12) 0.9715(5) 0.8031(2) 0.042(3) Uani 0.323(14) 1 d D U P A 2
H11M H 0.678451 0.965700 0.781387 0.063 Uiso 0.323(14) 1 calc R U P A 2
H11N H 0.728461 1.005642 0.802569 0.063 Uiso 0.323(14) 1 calc R U P A 2
H11O H 0.740470 0.939748 0.809454 0.063 Uiso 0.323(14) 1 calc R U P A 2
C12E C 0.547(2) 0.9240(8) 0.8269(6) 0.041(4) Uani 0.323(14) 1 d D U P A 2
H12M H 0.539857 0.917089 0.804273 0.061 Uiso 0.323(14) 1 calc R U P A 2
H12N H 0.586370 0.892074 0.835860 0.061 Uiso 0.323(14) 1 calc R U P A 2
H12O H 0.481616 0.929516 0.839980 0.061 Uiso 0.323(14) 1 calc R U P A 2
C21 C -0.1831(5) 1.2709(3) 0.95231(15) 0.0407(15) Uani 0.659(16) 1 d D U P B 1
H21 H -0.235634 1.272041 0.939467 0.049 Uiso 0.659(16) 1 calc R U P B 1
C22 C -0.1236(7) 1.3141(2) 0.95003(17) 0.0463(18) Uani 0.659(16) 1 d D U P B 1
H22 H -0.134623 1.344421 0.935154 0.056 Uiso 0.659(16) 1 calc R U P B 1
C23 C -0.0474(6) 1.3136(3) 0.9693(2) 0.048(2) Uani 0.659(16) 1 d D U P B 1
H23 H -0.007618 1.343654 0.967993 0.057 Uiso 0.659(16) 1 calc R U P B 1
C24 C -0.0310(5) 1.2677(4) 0.9907(2) 0.0455(18) Uani 0.659(16) 1 d D U P B 1
H24 H 0.021068 1.266136 1.003797 0.055 Uiso 0.659(16) 1 calc R U P B 1
C25 C -0.0901(9) 1.2258(5) 0.9925(3) 0.046(2) Uani 0.659(16) 1 d D U P B 1
H25 H -0.079343 1.195320 1.007373 0.056 Uiso 0.659(16) 1 calc R U P B 1
C26 C -0.1656(7) 1.2259(4) 0.9735(2) 0.0391(17) Uani 0.659(16) 1 d D U P B 1
H26 H -0.204855 1.195610 0.974856 0.047 Uiso 0.659(16) 1 calc R U P B 1
C21' C -0.1586(13) 1.2853(7) 0.9547(4) 0.063(4) Uani 0.341(16) 1 d D U P B 2
H21' H -0.202986 1.296252 0.939367 0.075 Uiso 0.341(16) 1 calc R U P B 2
C22' C -0.0800(15) 1.3153(5) 0.9576(4) 0.053(4) Uani 0.341(16) 1 d D U P B 2
H22' H -0.070620 1.348226 0.944573 0.064 Uiso 0.341(16) 1 calc R U P B 2
C23' C -0.0143(12) 1.2968(7) 0.9796(4) 0.052(3) Uani 0.341(16) 1 d D U P B 2
H23' H 0.037898 1.318572 0.981981 0.063 Uiso 0.341(16) 1 calc R U P B 2
C24' C -0.0224(12) 1.2478(7) 0.9984(4) 0.054(3) Uani 0.341(16) 1 d D U P B 2
H24' H 0.024371 1.234885 1.012633 0.064 Uiso 0.341(16) 1 calc R U P B 2
C25' C -0.1014(18) 1.2192(10) 0.9952(7) 0.055(5) Uani 0.341(16) 1 d D U P B 2
H25' H -0.108754 1.184987 1.007036 0.066 Uiso 0.341(16) 1 calc R U P B 2
C26' C -0.1704(17) 1.2389(8) 0.9751(6) 0.064(5) Uani 0.341(16) 1 d D U P B 2
H26' H -0.227853 1.219971 0.975266 0.076 Uiso 0.341(16) 1 calc R U P B 2
C31 C 0.2843(2) 1.24547(13) 1.05365(8) 0.0486(8) Uani 1 1 d D U . . .
H31 H 0.277906 1.266540 1.072798 0.058 Uiso 1 1 calc R U . . .
C32 C 0.2581(2) 1.27025(14) 1.02519(8) 0.0505(8) Uani 1 1 d D U . . .
H32 H 0.233627 1.308569 1.024804 0.061 Uiso 1 1 calc R U . . .
C33 C 0.2668(2) 1.24020(13) 0.99703(7) 0.0448(7) Uani 1 1 d D U . . .
H33 H 0.248318 1.257717 0.977475 0.054 Uiso 1 1 calc R U . . .
C34 C 0.3026(2) 1.18439(12) 0.99765(7) 0.0425(7) Uani 1 1 d D U . . .
H34 H 0.308587 1.163310 0.978511 0.051 Uiso 1 1 calc R U . . .
C35 C 0.3297(2) 1.15946(13) 1.02623(7) 0.0427(7) Uani 1 1 d D U . . .
H35 H 0.355200 1.121297 1.026574 0.051 Uiso 1 1 calc R U . . .
C36 C 0.3200(2) 1.18963(13) 1.05433(7) 0.0443(7) Uani 1 1 d D U . . .
H36 H 0.337742 1.172145 1.073991 0.053 Uiso 1 1 calc R U . . .
C61 C 0.4784(3) 1.21830(15) 0.48243(8) 0.0588(9) Uani 1 1 d D U . . .
H61 H 0.452947 1.194450 0.468792 0.071 Uiso 1 1 calc R U . . .
C62 C 0.5113(3) 1.19770(15) 0.51134(8) 0.0564(9) Uani 1 1 d D U . . .
H62 H 0.507488 1.159637 0.517648 0.068 Uiso 1 1 calc R U . . .
C63 C 0.5491(3) 1.23218(14) 0.53085(7) 0.0533(9) Uani 1 1 d D U . . .
H63 H 0.571832 1.217690 0.550495 0.064 Uiso 1 1 calc R U . . .
C64 C 0.5545(3) 1.28779(14) 0.52212(8) 0.0549(9) Uani 1 1 d D U . . .
H64 H 0.580672 1.311650 0.535594 0.066 Uiso 1 1 calc R U . . .
C65 C 0.5210(3) 1.30809(15) 0.49326(8) 0.0595(10) Uani 1 1 d D U . . .
H65 H 0.524171 1.346194 0.486964 0.071 Uiso 1 1 calc R U . . .
C66 C 0.4833(3) 1.27367(15) 0.47381(8) 0.0615(10) Uani 1 1 d D U . . .
H66 H 0.460433 1.288170 0.454206 0.074 Uiso 1 1 calc R U . . .
C71 C -0.1522(2) 0.23535(10) 0.79851(7) 0.0335(6) Uani 1 1 d D U . . .
H71 H -0.156249 0.242351 0.775950 0.040 Uiso 1 1 calc R U . . .
C72 C -0.0758(2) 0.19797(11) 0.80828(7) 0.0344(6) Uani 1 1 d D U . . .
H72 H -0.027862 0.179369 0.792420 0.041 Uiso 1 1 calc R U . . .
C73 C -0.07047(19) 0.18831(10) 0.84095(7) 0.0316(6) Uani 1 1 d D U . . .
H73 H -0.018505 0.162985 0.847661 0.038 Uiso 1 1 calc R U . . .
C74 C -0.14024(19) 0.21517(10) 0.86420(6) 0.0296(5) Uani 1 1 d D U . . .
H74 H -0.136125 0.208243 0.886764 0.036 Uiso 1 1 calc R U . . .
C75 C -0.21598(19) 0.25213(10) 0.85451(7) 0.0315(6) Uani 1 1 d D U . . .
H75 H -0.263969 0.270604 0.870409 0.038 Uiso 1 1 calc R U . . .
C76 C -0.22165(19) 0.26208(10) 0.82171(7) 0.0325(6) Uani 1 1 d D U . . .
H76 H -0.273635 0.287462 0.815062 0.039 Uiso 1 1 calc R U . . .
C101 C 0.4673(2) 0.74812(13) 0.99477(7) 0.0447(7) Uani 1 1 d D U . . .
H101 H 0.488904 0.783790 0.989176 0.054 Uiso 1 1 calc R U . . .
C102 C 0.4283(2) 0.72009(12) 0.97212(7) 0.0412(7) Uani 1 1 d D U . . .
H102 H 0.422087 0.736610 0.951151 0.049 Uiso 1 1 calc R U . . .
C103 C 0.3984(2) 0.66778(12) 0.98010(8) 0.0454(7) Uani 1 1 d D U . . .
H103 H 0.372427 0.647993 0.964487 0.055 Uiso 1 1 calc R U . . .
C104 C 0.4062(2) 0.64445(13) 1.01071(8) 0.0467(7) Uani 1 1 d D U . . .
H104 H 0.385316 0.608585 1.016168 0.056 Uiso 1 1 calc R U . . .
C105 C 0.4442(2) 0.67292(13) 1.03363(7) 0.0432(7) Uani 1 1 d D U . . .
H105 H 0.448880 0.656799 1.054784 0.052 Uiso 1 1 calc R U . . .
C106 C 0.4754(2) 0.72484(13) 1.02554(8) 0.0450(7) Uani 1 1 d D U . . .
H106 H 0.502128 0.744459 1.041027 0.054 Uiso 1 1 calc R U . . .
C41 C 0.0396(6) 1.2570(4) 0.72280(17) 0.0337(18) Uani 0.577(13) 1 d D U P C 1
H41 H -0.008926 1.255348 0.741587 0.040 Uiso 0.577(13) 1 calc R U P C 1
C42 C 0.0275(5) 1.2981(3) 0.6989(2) 0.0330(19) Uani 0.577(13) 1 d D U P C 1
H42 H -0.028851 1.325005 0.701657 0.040 Uiso 0.577(13) 1 calc R U P C 1
C43 C 0.0962(7) 1.3003(3) 0.6713(2) 0.0309(17) Uani 0.577(13) 1 d D U P C 1
H43 H 0.087345 1.328267 0.654727 0.037 Uiso 0.577(13) 1 calc R U P C 1
C44 C 0.1788(7) 1.2611(4) 0.6680(2) 0.0298(17) Uani 0.577(13) 1 d D U P C 1
H44 H 0.226577 1.262331 0.648985 0.036 Uiso 0.577(13) 1 calc R U P C 1
C45 C 0.1927(6) 1.2206(4) 0.6915(2) 0.0292(17) Uani 0.577(13) 1 d D U P C 1
H45 H 0.250015 1.194304 0.688938 0.035 Uiso 0.577(13) 1 calc R U P C 1
C46 C 0.1229(7) 1.2181(4) 0.71924(19) 0.0340(17) Uani 0.577(13) 1 d D U P C 1
H46 H 0.131850 1.189935 0.735654 0.041 Uiso 0.577(13) 1 calc R U P C 1
C41' C 0.0215(7) 1.2795(5) 0.7152(3) 0.033(2) Uani 0.423(13) 1 d D U P C 2
H41' H -0.034569 1.291577 0.730486 0.040 Uiso 0.423(13) 1 calc R U P C 2
C42' C 0.0373(9) 1.3063(4) 0.6853(4) 0.034(2) Uani 0.423(13) 1 d D U P C 2
H42' H -0.007999 1.336708 0.679750 0.041 Uiso 0.423(13) 1 calc R U P C 2
C43' C 0.1187(10) 1.2891(6) 0.6633(3) 0.042(3) Uani 0.423(13) 1 d D U P C 2
H43' H 0.129862 1.307800 0.642593 0.050 Uiso 0.423(13) 1 calc R U P C 2
C44' C 0.1849(10) 1.2444(6) 0.6712(4) 0.041(3) Uani 0.423(13) 1 d D U P C 2
H44' H 0.240993 1.232571 0.655851 0.050 Uiso 0.423(13) 1 calc R U P C 2
C45' C 0.1695(10) 1.2176(5) 0.7008(3) 0.035(3) Uani 0.423(13) 1 d D U P C 2
H45' H 0.215104 1.187200 0.706157 0.042 Uiso 0.423(13) 1 calc R U P C 2
C46' C 0.0877(9) 1.2345(5) 0.7232(2) 0.032(2) Uani 0.423(13) 1 d D U P C 2
H46' H 0.076651 1.215613 0.743782 0.039 Uiso 0.423(13) 1 calc R U P C 2
C51 C -0.1064(15) 0.7014(8) 0.8319(4) 0.080(5) Uani 0.365(13) 1 d D U P D 1
H51 H -0.072880 0.667820 0.839388 0.096 Uiso 0.365(13) 1 calc R U P D 1
C52 C -0.1419(14) 0.7421(8) 0.8537(5) 0.107(6) Uani 0.365(13) 1 d D U P D 1
H52 H -0.132230 0.736775 0.875967 0.128 Uiso 0.365(13) 1 calc R U P D 1
C53 C -0.1925(13) 0.7916(7) 0.8433(5) 0.090(5) Uani 0.365(13) 1 d D U P D 1
H53 H -0.217057 0.820463 0.858020 0.109 Uiso 0.365(13) 1 calc R U P D 1
C54 C -0.2058(13) 0.7971(7) 0.8105(5) 0.077(4) Uani 0.365(13) 1 d D U P D 1
H54 H -0.240188 0.830343 0.802847 0.093 Uiso 0.365(13) 1 calc R U P D 1
C55 C -0.1703(11) 0.7558(7) 0.7891(4) 0.082(4) Uani 0.365(13) 1 d D U P D 1
H55 H -0.181729 0.760041 0.767011 0.098 Uiso 0.365(13) 1 calc R U P D 1
C56 C -0.1175(14) 0.7074(6) 0.7996(4) 0.093(4) Uani 0.365(13) 1 d D U P D 1
H56 H -0.089865 0.679229 0.784727 0.112 Uiso 0.365(13) 1 calc R U P D 1
C51' C -0.1340(8) 0.7109(4) 0.8326(2) 0.068(2) Uani 0.635(13) 1 d D U P D 2
H51' H -0.111083 0.672614 0.835283 0.081 Uiso 0.635(13) 1 calc R U P D 2
C52' C -0.1409(4) 0.7456(3) 0.85812(18) 0.0454(16) Uani 0.635(13) 1 d D U P D 2
H52' H -0.122688 0.731475 0.878464 0.054 Uiso 0.635(13) 1 calc R U P D 2
C53' C -0.1747(4) 0.8017(3) 0.85429(15) 0.0436(15) Uani 0.635(13) 1 d D U P D 2
H53' H -0.179790 0.825996 0.871989 0.052 Uiso 0.635(13) 1 calc R U P D 2
C54' C -0.2009(4) 0.8218(3) 0.82428(15) 0.0471(17) Uani 0.635(13) 1 d D U P D 2
H54' H -0.224266 0.859934 0.821641 0.057 Uiso 0.635(13) 1 calc R U P D 2
C55' C -0.1932(6) 0.7866(5) 0.79815(18) 0.066(2) Uani 0.635(13) 1 d D U P D 2
H55' H -0.210205 0.800182 0.777561 0.079 Uiso 0.635(13) 1 calc R U P D 2
C56' C -0.1594(7) 0.7304(4) 0.8033(2) 0.075(2) Uani 0.635(13) 1 d D U P D 2
H56' H -0.154313 0.705419 0.785899 0.090 Uiso 0.635(13) 1 calc R U P D 2
C81 C 0.1449(9) 0.7639(4) 0.6730(2) 0.060(2) Uani 0.619(11) 1 d D U P E 1
H81 H 0.169862 0.773203 0.651061 0.072 Uiso 0.619(11) 1 calc R U P E 1
C82 C 0.1920(6) 0.7188(3) 0.6892(3) 0.055(2) Uani 0.619(11) 1 d D U P E 1
H82 H 0.249094 0.697593 0.678482 0.066 Uiso 0.619(11) 1 calc R U P E 1
C83 C 0.1535(7) 0.7055(3) 0.7212(2) 0.0465(18) Uani 0.619(11) 1 d D U P E 1
H83 H 0.185623 0.675532 0.732665 0.056 Uiso 0.619(11) 1 calc R U P E 1
C84 C 0.0687(8) 0.7356(5) 0.73653(17) 0.055(2) Uani 0.619(11) 1 d D U P E 1
H84 H 0.041371 0.725543 0.758116 0.066 Uiso 0.619(11) 1 calc R U P E 1
C85 C 0.0238(6) 0.7809(5) 0.7200(3) 0.061(2) Uani 0.619(11) 1 d D U P E 1
H85 H -0.033859 0.802137 0.730299 0.073 Uiso 0.619(11) 1 calc R U P E 1
C86 C 0.0640(9) 0.7945(3) 0.6884(3) 0.057(2) Uani 0.619(11) 1 d D U P E 1
H86 H 0.034475 0.825887 0.677290 0.069 Uiso 0.619(11) 1 calc R U P E 1
C81' C 0.1704(10) 0.7445(9) 0.6779(4) 0.072(4) Uani 0.381(11) 1 d D U P E 2
H81' H 0.217446 0.739415 0.658805 0.087 Uiso 0.381(11) 1 calc R U P E 2
C82' C 0.1804(12) 0.7100(6) 0.7043(6) 0.066(4) Uani 0.381(11) 1 d D U P E 2
H82' H 0.234640 0.681808 0.703806 0.079 Uiso 0.381(11) 1 calc R U P E 2
C83' C 0.1095(16) 0.7167(6) 0.7322(4) 0.066(4) Uani 0.381(11) 1 d D U P E 2
H83' H 0.116472 0.693341 0.751003 0.080 Uiso 0.381(11) 1 calc R U P E 2
C84' C 0.0289(12) 0.7574(7) 0.7325(4) 0.070(4) Uani 0.381(11) 1 d D U P E 2
H84' H -0.021256 0.760596 0.750901 0.084 Uiso 0.381(11) 1 calc R U P E 2
C85' C 0.0231(11) 0.7928(6) 0.7058(6) 0.064(3) Uani 0.381(11) 1 d D U P E 2
H85' H -0.030033 0.821766 0.706308 0.077 Uiso 0.381(11) 1 calc R U P E 2
C86' C 0.0930(14) 0.7873(8) 0.6780(4) 0.067(4) Uani 0.381(11) 1 d D U P E 2
H86' H 0.088419 0.811903 0.659612 0.081 Uiso 0.381(11) 1 calc R U P E 2
C1 C 1.1111(9) 1.2417(5) 0.5317(3) 0.036(3) Uani 0.233(6) 1 d D U P F 1
C2 C 1.0920(13) 1.2123(6) 0.5611(4) 0.051(6) Uani 0.233(6) 1 d D U P F 1
H2 H 1.030334 1.197519 0.567306 0.061 Uiso 0.233(6) 1 calc R U P F 1
C3 C 1.1647(10) 1.2054(6) 0.5808(4) 0.042(3) Uani 0.233(6) 1 d D U P F 1
H3 H 1.153940 1.184374 0.600647 0.051 Uiso 0.233(6) 1 calc R U P F 1
C4 C 1.2538(10) 1.2283(7) 0.5725(3) 0.045(3) Uani 0.233(6) 1 d D U P F 1
H4 H 1.300997 1.224858 0.587382 0.054 Uiso 0.233(6) 1 calc R U P F 1
C5 C 1.2746(16) 1.2558(14) 0.5430(6) 0.046(5) Uani 0.233(6) 1 d D U P F 1
H5 H 1.337049 1.269672 0.536653 0.055 Uiso 0.233(6) 1 calc R U P F 1
C6 C 1.2016(11) 1.2625(7) 0.5231(4) 0.038(4) Uani 0.233(6) 1 d D U P F 1
H6 H 1.213896 1.282045 0.502783 0.046 Uiso 0.233(6) 1 calc R U P F 1
C7 C 1.0400(8) 1.2487(5) 0.5105(3) 0.034(3) Uani 0.233(6) 1 d D U P F 1
C8 C 0.9763(8) 1.2572(5) 0.4932(3) 0.033(3) Uani 0.233(6) 1 d D U P F 1
C9 C 0.8976(16) 1.2646(11) 0.4756(6) 0.042(4) Uani 0.233(6) 1 d D U P F 1
C10 C 0.8054(16) 1.2447(11) 0.4822(6) 0.042(4) Uani 0.233(6) 1 d D U P F 1
H10 H 0.785749 1.227568 0.502855 0.050 Uiso 0.233(6) 1 calc R U P F 1
C11 C 0.7427(18) 1.2497(14) 0.4591(6) 0.049(5) Uani 0.233(6) 1 d D U P F 1
H11 H 0.682132 1.233139 0.462867 0.059 Uiso 0.233(6) 1 calc R U P F 1
C12 C 0.7678(15) 1.2788(8) 0.4304(6) 0.056(5) Uani 0.233(6) 1 d D U P F 1
H12 H 0.723675 1.283640 0.414493 0.067 Uiso 0.233(6) 1 calc R U P F 1
C13 C 0.8583(15) 1.3011(8) 0.4249(5) 0.052(5) Uani 0.233(6) 1 d D U P F 1
H13 H 0.874610 1.321747 0.405142 0.063 Uiso 0.233(6) 1 calc R U P F 1
C14 C 0.9247(18) 1.2945(14) 0.4468(6) 0.050(5) Uani 0.233(6) 1 d D U P F 1
H14 H 0.986685 1.309655 0.442591 0.060 Uiso 0.233(6) 1 calc R U P F 1
C111 C 1.1287(4) 1.2169(2) 0.52992(12) 0.0603(14) Uani 0.767(6) 1 d D U P F 2
H111 H 1.092373 1.203085 0.514665 0.072 Uiso 0.767(6) 1 calc R U P F 2
C112 C 1.0987(5) 1.2102(2) 0.56314(14) 0.0436(16) Uani 0.767(6) 1 d D U P F 2
H112 H 1.042272 1.191336 0.570995 0.052 Uiso 0.767(6) 1 calc R U P F 2
C113 C 1.1528(4) 1.2315(2) 0.58468(11) 0.0453(12) Uani 0.767(6) 1 d D U P F 2
H113 H 1.132429 1.227766 0.607527 0.054 Uiso 0.767(6) 1 calc R U P F 2
C114 C 1.2356(3) 1.2580(2) 0.57332(10) 0.0438(11) Uani 0.767(6) 1 d D U P F 2
H114 H 1.272291 1.272220 0.588348 0.053 Uiso 0.767(6) 1 calc R U P F 2
C115 C 1.2652(6) 1.2639(4) 0.54056(17) 0.0503(17) Uani 0.767(6) 1 d D U P F 2
H115 H 1.322721 1.281902 0.532784 0.060 Uiso 0.767(6) 1 calc R U P F 2
C116 C 1.2122(5) 1.2440(3) 0.51906(15) 0.066(2) Uani 0.767(6) 1 d D U P F 2
H116 H 1.232619 1.248731 0.496279 0.079 Uiso 0.767(6) 1 calc R U P F 2
C91 C 0.9138(5) 1.2763(3) 0.47275(16) 0.0465(16) Uani 0.767(6) 1 d D U P F 2
H91 H 0.960053 1.282674 0.486916 0.056 Uiso 0.767(6) 1 calc R U P F 2
C92 C 0.8269(6) 1.2531(3) 0.48471(16) 0.0514(17) Uani 0.767(6) 1 d D U P F 2
H92 H 0.813777 1.243286 0.507274 0.062 Uiso 0.767(6) 1 calc R U P F 2
C93 C 0.7598(6) 1.2442(4) 0.46442(18) 0.0498(16) Uani 0.767(6) 1 d D U P F 2
H93 H 0.700368 1.228583 0.473005 0.060 Uiso 0.767(6) 1 calc R U P F 2
C94 C 0.7782(5) 1.2579(3) 0.43140(17) 0.0564(17) Uani 0.767(6) 1 d D U P F 2
H94 H 0.731643 1.251568 0.417334 0.068 Uiso 0.767(6) 1 calc R U P F 2
C95 C 0.8647(5) 1.2808(3) 0.41900(15) 0.0536(17) Uani 0.767(6) 1 d D U P F 2
H95 H 0.877687 1.290086 0.396360 0.064 Uiso 0.767(6) 1 calc R U P F 2
C96 C 0.9319(6) 1.2902(4) 0.43944(16) 0.0455(15) Uani 0.767(6) 1 d D U P F 2
H96 H 0.990984 1.306138 0.430844 0.055 Uiso 0.767(6) 1 calc R U P F 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
Al1A H1A 1.512(15) . ?
Al1A N2A 1.9170(19) . ?
Al1A N1A 1.9312(19) . ?
Al1A C26A 2.003(2) . ?
N1A C13A 1.339(3) . ?
N1A C1A 1.452(3) . ?
N2A C16A 1.343(3) . ?
N2A C25A 1.418(3) . ?
C1A C6A 1.403(3) . ?
C1A C2A 1.404(3) . ?
C2A C3A 1.393(3) . ?
C2A C7A 1.524(3) . ?
C3A C4A 1.385(4) . ?
C4A C5A 1.376(4) . ?
C5A C6A 1.395(3) . ?
C6A C10A 1.520(3) . ?
C7A C9A 1.520(4) . ?
C7A C8A 1.520(4) . ?
C10A C12A 1.520(3) . ?
C10A C11A 1.527(3) . ?
C13A C15A 1.398(3) . ?
C13A C14A 1.509(3) . ?
C15A C16A 1.391(3) . ?
C16A C17A 1.532(3) . ?
C17A C20A 1.503(3) . ?
C17A C18A 1.528(3) . ?
C17A C19A 1.531(3) . ?
C20A C21A 1.389(3) . ?
C20A C25A 1.391(3) . ?
C21A C22A 1.389(4) . ?
C22A C23A 1.387(4) . ?
C23A C24A 1.397(3) . ?
C24A C25A 1.373(3) . ?
C26A C58A 1.360(3) . ?
C26A C27A 1.507(3) . ?
C27A C32A 1.396(3) . ?
C27A C28A 1.401(3) . ?
C28A C29A 1.384(3) . ?
C29A C30A 1.383(4) . ?
C30A C31A 1.385(3) . ?
C31A C32A 1.390(3) . ?
Al2A H2A 1.531(15) . ?
Al2A N4A 1.9236(19) . ?
Al2A N3A 1.9343(19) . ?
Al2A C58A 1.999(2) . ?
N3A C45A 1.340(3) . ?
N3A C33A 1.450(3) . ?
N4A C48A 1.342(3) . ?
N4A C57A 1.424(3) . ?
C33A C38A 1.403(3) . ?
C33A C34A 1.408(3) . ?
C34A C35A 1.393(3) . ?
C34A C39A 1.524(4) . ?
C35A C36A 1.387(4) . ?
C36A C37A 1.379(4) . ?
C37A C38A 1.397(3) . ?
C38A C42A 1.518(3) . ?
C39A C40A 1.526(3) . ?
C39A C41A 1.534(3) . ?
C42A C43A 1.522(4) . ?
C42A C44A 1.529(4) . ?
C45A C47A 1.395(3) . ?
C45A C46A 1.510(3) . ?
C47A C48A 1.387(3) . ?
C48A C49A 1.524(3) . ?
C49A C52A 1.501(3) . ?
C49A C51A 1.528(3) . ?
C49A C50A 1.539(3) . ?
C52A C53A 1.383(3) . ?
C52A C57A 1.391(3) . ?
C53A C54A 1.391(3) . ?
C54A C55A 1.386(3) . ?
C55A C56A 1.398(3) . ?
C56A C57A 1.379(3) . ?
C58A C59A 1.508(3) . ?
C59A C64A 1.399(3) . ?
C59A C60A 1.400(3) . ?
C60A C61A 1.384(3) . ?
C61A C62A 1.385(4) . ?
C62A C63A 1.381(4) . ?
C63A C64A 1.390(3) . ?
Al1B H1B 1.525(15) . ?
Al1B N2B 1.9153(19) . ?
Al1B N1B 1.9282(19) . ?
Al1B C26B 1.990(2) . ?
N1B C13B 1.333(3) . ?
N1B C1B 1.455(3) . ?
N2B C16B 1.338(3) . ?
N2B C25B 1.416(3) . ?
C1B C2B 1.404(3) . ?
C1B C6B 1.410(3) . ?
C2B C3B 1.394(3) . ?
C2B C7B 1.522(3) . ?
C3B C4B 1.384(3) . ?
C4B C5B 1.383(3) . ?
C5B C6B 1.399(3) . ?
C6B C10B 1.519(3) . ?
C7B C8B 1.530(3) . ?
C7B C9B 1.532(3) . ?
C10B C12B 1.526(3) . ?
C10B C11B 1.534(3) . ?
C13B C15B 1.402(3) . ?
C13B C14B 1.508(3) . ?
C15B C16B 1.386(3) . ?
C16B C17B 1.535(3) . ?
C17B C20B 1.507(3) . ?
C17B C18B 1.534(3) . ?
C17B C19B 1.542(3) . ?
C20B C21B 1.379(3) . ?
C20B C25B 1.395(3) . ?
C21B C22B 1.388(3) . ?
C22B C23B 1.391(3) . ?
C23B C24B 1.388(3) . ?
C24B C25B 1.380(3) . ?
C26B C58B 1.357(3) . ?
C26B C27B 1.503(3) . ?
C27B C32B 1.399(3) . ?
C27B C28B 1.401(3) . ?
C28B C29B 1.389(3) . ?
C29B C30B 1.381(4) . ?
C30B C31B 1.382(3) . ?
C31B C32B 1.392(3) . ?
Al2B H2B 1.518(16) . ?
Al2B N4B 1.9145(18) . ?
Al2B N3B 1.9284(19) . ?
Al2B C58B 1.994(2) . ?
N3B C45B 1.341(3) . ?
N3B C33B 1.453(3) . ?
N4B C48B 1.343(3) . ?
N4B C57B 1.417(3) . ?
C33B C34B 1.396(3) . ?
C33B C38B 1.408(3) . ?
C34B C35B 1.397(3) . ?
C34B C39B 1.518(3) . ?
C35B C36B 1.376(4) . ?
C36B C37B 1.377(4) . ?
C37B C38B 1.393(3) . ?
C38B C42B 1.526(3) . ?
C39B C40B 1.530(4) . ?
C39B C41B 1.532(4) . ?
C42B C43B 1.523(3) . ?
C42B C44B 1.528(4) . ?
C45B C47B 1.403(3) . ?
C45B C46B 1.506(3) . ?
C47B C48B 1.386(3) . ?
C48B C49B 1.535(3) . ?
C49B C52B 1.506(3) . ?
C49B C51B 1.532(3) . ?
C49B C50B 1.536(3) . ?
C52B C53B 1.382(3) . ?
C52B C57B 1.392(3) . ?
C53B C54B 1.394(4) . ?
C54B C55B 1.384(4) . ?
C55B C56B 1.397(3) . ?
C56B C57B 1.378(3) . ?
C58B C59B 1.499(3) . ?
C59B C64B 1.392(3) . ?
C59B C60B 1.400(3) . ?
C60B C61B 1.386(3) . ?
C61B C62B 1.386(4) . ?
C62B C63B 1.382(4) . ?
C63B C64B 1.391(3) . ?
Al1C H1C 1.525(16) . ?
Al1C N2C 1.9154(19) . ?
Al1C N1C 1.9294(19) . ?
Al1C C26C 1.997(2) . ?
N1C C13C 1.337(3) . ?
N1C C1C 1.452(3) . ?
N2C C16C 1.339(3) . ?
N2C C25C 1.417(3) . ?
C1C C2C 1.403(3) . ?
C1C C6C 1.410(3) . ?
C2C C3C 1.395(3) . ?
C2C C7C 1.522(3) . ?
C3C C4C 1.388(4) . ?
C4C C5C 1.378(4) . ?
C5C C6C 1.396(3) . ?
C6C C10C 1.519(4) . ?
C7C C9C 1.526(4) . ?
C7C C8C 1.534(3) . ?
C10C C12C 1.530(3) . ?
C10C C11C 1.533(4) . ?
C13C C15C 1.403(3) . ?
C13C C14C 1.509(3) . ?
C15C C16C 1.384(3) . ?
C16C C17C 1.531(3) . ?
C17C C20C 1.504(3) . ?
C17C C19C 1.532(3) . ?
C17C C18C 1.539(3) . ?
C20C C21C 1.384(3) . ?
C20C C25C 1.395(3) . ?
C21C C22C 1.389(4) . ?
C22C C23C 1.391(4) . ?
C23C C24C 1.390(3) . ?
C24C C25C 1.381(3) . ?
C26C C58C 1.364(3) . ?
C26C C27C 1.505(3) . ?
C27C C32C 1.397(3) . ?
C27C C28C 1.398(3) . ?
C28C C29C 1.390(3) . ?
C29C C30C 1.379(4) . ?
C30C C31C 1.378(4) . ?
C31C C32C 1.397(3) . ?
Al2C H2C 1.519(16) . ?
Al2C N4C 1.9178(19) . ?
Al2C N3C 1.932(2) . ?
Al2C C58C 1.995(2) . ?
N3C C45C 1.341(3) . ?
N3C C33C 1.453(3) . ?
N4C C48C 1.341(3) . ?
N4C C57C 1.419(3) . ?
C33C C38C 1.404(3) . ?
C33C C34C 1.406(3) . ?
C34C C35C 1.397(4) . ?
C34C C39C 1.511(3) . ?
C35C C36C 1.377(4) . ?
C36C C37C 1.383(4) . ?
C37C C38C 1.394(4) . ?
C38C C42C 1.522(4) . ?
C39C C40C 1.520(4) . ?
C39C C41C 1.530(3) . ?
C42C C44C 1.525(4) . ?
C42C C43C 1.528(4) . ?
C45C C47C 1.399(3) . ?
C45C C46C 1.506(3) . ?
C47C C48C 1.388(3) . ?
C48C C49C 1.534(3) . ?
C49C C52C 1.507(3) . ?
C49C C51C 1.532(4) . ?
C49C C50C 1.532(4) . ?
C52C C53C 1.383(3) . ?
C52C C57C 1.391(3) . ?
C53C C54C 1.391(4) . ?
C54C C55C 1.386(4) . ?
C55C C56C 1.395(3) . ?
C56C C57C 1.378(3) . ?
C58C C59C 1.503(3) . ?
C59C C60C 1.391(3) . ?
C59C C64C 1.398(3) . ?
C60C C61C 1.392(3) . ?
C61C C62C 1.383(4) . ?
C62C C63C 1.383(4) . ?
C63C C64C 1.386(3) . ?
Al1D H1D 1.513(15) . ?
Al1D N2D 1.9165(19) . ?
Al1D N1D 1.923(2) . ?
Al1D C26D 1.994(2) . ?
N1D C13D 1.348(3) . ?
N1D C1D 1.448(3) . ?
N2D C16D 1.339(3) . ?
N2D C25D 1.416(3) . ?
C1D C6D 1.404(3) . ?
C1D C2D 1.408(3) . ?
C2D C3D 1.394(3) . ?
C2D C7D 1.521(3) . ?
C3D C4D 1.381(4) . ?
C4D C5D 1.376(4) . ?
C5D C6D 1.394(4) . ?
C6D C10E 1.523(10) . ?
C6D C10D 1.544(6) . ?
C7D C8D 1.521(4) . ?
C7D C9D 1.532(4) . ?
C10D C12D 1.525(7) . ?
C10D C11D 1.537(6) . ?
C13D C15D 1.392(3) . ?
C13D C14D 1.507(3) . ?
C15D C16D 1.390(3) . ?
C16D C17D 1.533(3) . ?
C17D C20D 1.503(3) . ?
C17D C18D 1.532(3) . ?
C17D C19D 1.532(3) . ?
C20D C21D 1.384(3) . ?
C20D C25D 1.390(3) . ?
C21D C22D 1.392(4) . ?
C22D C23D 1.390(4) . ?
C23D C24D 1.395(3) . ?
C24D C25D 1.384(3) . ?
C26D C58D 1.360(3) . ?
C26D C27D 1.500(3) . ?
C27D C32D 1.394(3) . ?
C27D C28D 1.398(3) . ?
C28D C29D 1.386(3) . ?
C29D C30D 1.383(4) . ?
C30D C31D 1.379(4) . ?
C31D C32D 1.389(3) . ?
Al2D H2D 1.520(16) . ?
Al2D N4D 1.906(2) . ?
Al2D N3D 1.9222(19) . ?
Al2D C58D 1.980(2) . ?
N3D C45D 1.337(3) . ?
N3D C33D 1.452(3) . ?
N4D C48D 1.333(3) . ?
N4D C57D 1.419(3) . ?
C33D C38D 1.406(3) . ?
C33D C34D 1.408(3) . ?
C34D C35D 1.391(3) . ?
C34D C39D 1.519(3) . ?
C35D C36D 1.383(3) . ?
C36D C37D 1.381(3) . ?
C37D C38D 1.393(3) . ?
C38D C42D 1.523(3) . ?
C39D C40D 1.531(3) . ?
C39D C41D 1.535(3) . ?
C42D C44D 1.524(3) . ?
C42D C43D 1.529(3) . ?
C45D C47D 1.402(3) . ?
C45D C46D 1.507(3) . ?
C47D C48D 1.382(4) . ?
C48D C49D 1.537(3) . ?
C49D C52D 1.503(4) . ?
C49D C50D 1.533(4) . ?
C49D C51D 1.539(3) . ?
C52D C53D 1.394(4) . ?
C52D C57D 1.396(4) . ?
C53D C54D 1.386(5) . ?
C54D C55D 1.382(5) . ?
C55D C56D 1.391(4) . ?
C56D C57D 1.379(4) . ?
C58D C59D 1.501(3) . ?
C59D C64D 1.397(3) . ?
C59D C60D 1.397(3) . ?
C60D C61D 1.387(3) . ?
C61D C62D 1.382(4) . ?
C62D C63D 1.382(4) . ?
C63D C64D 1.388(3) . ?
C10E C11E 1.525(11) . ?
C10E C12E 1.548(12) . ?
C21 C22 1.385(7) . ?
C21 C26 1.386(7) . ?
C22 C23 1.399(8) . ?
C23 C24 1.406(8) . ?
C24 C25 1.358(8) . ?
C25 C26 1.386(8) . ?
C21' C22' 1.382(12) . ?
C21' C26' 1.384(12) . ?
C22' C23' 1.396(12) . ?
C23' C24' 1.393(11) . ?
C24' C25' 1.370(12) . ?
C25' C26' 1.376(13) . ?
C31 C32 1.373(4) . ?
C31 C36 1.385(4) . ?
C32 C33 1.385(4) . ?
C33 C34 1.384(4) . ?
C34 C35 1.383(4) . ?
C35 C36 1.383(4) . ?
C61 C66 1.376(5) . ?
C61 C62 1.390(4) . ?
C62 C63 1.375(5) . ?
C63 C64 1.383(5) . ?
C64 C65 1.390(4) . ?
C65 C66 1.370(5) . ?
C71 C76 1.380(4) . ?
C71 C72 1.397(4) . ?
C72 C73 1.373(4) . ?
C73 C74 1.385(4) . ?
C74 C75 1.384(3) . ?
C75 C76 1.380(4) . ?
C101 C102 1.379(4) . ?
C101 C106 1.383(4) . ?
C102 C103 1.384(4) . ?
C103 C104 1.377(4) . ?
C104 C105 1.387(4) . ?
C105 C106 1.381(4) . ?
C41 C42 1.382(8) . ?
C41 C46 1.391(8) . ?
C42 C43 1.378(8) . ?
C43 C44 1.388(8) . ?
C44 C45 1.368(8) . ?
C45 C46 1.388(8) . ?
C41' C42' 1.373(10) . ?
C41' C46' 1.396(9) . ?
C42' C43' 1.373(10) . ?
C43' C44' 1.389(10) . ?
C44' C45' 1.362(11) . ?
C45' C46' 1.383(10) . ?
C51 C56 1.362(12) . ?
C51 C52 1.369(12) . ?
C52 C53 1.397(12) . ?
C53 C54 1.392(12) . ?
C54 C55 1.368(12) . ?
C55 C56 1.392(11) . ?
C51' C56' 1.358(9) . ?
C51' C52' 1.366(8) . ?
C52' C53' 1.394(7) . ?
C53' C54' 1.393(7) . ?
C54' C55' 1.390(8) . ?
C55' C56' 1.404(10) . ?
C81 C86 1.357(9) . ?
C81 C82 1.398(8) . ?
C82 C83 1.392(8) . ?
C83 C84 1.388(8) . ?
C84 C85 1.396(9) . ?
C85 C86 1.385(9) . ?
C81' C82' 1.356(12) . ?
C81' C86' 1.395(11) . ?
C82' C83' 1.402(12) . ?
C83' C84' 1.394(11) . ?
C84' C85' 1.374(11) . ?
C85' C86' 1.388(12) . ?
C1 C6 1.382(12) . ?
C1 C2 1.386(13) . ?
C1 C7 1.392(15) . ?
C2 C3 1.364(13) . ?
C3 C4 1.386(12) . ?
C4 C5 1.370(13) . ?
C5 C6 1.374(13) . ?
C7 C8 1.200(17) . ?
C8 C9 1.375(18) . ?
C9 C10 1.385(12) . ?
C9 C14 1.392(13) . ?
C10 C11 1.365(13) . ?
C11 C12 1.372(13) . ?
C12 C13 1.390(12) . ?
C13 C14 1.365(13) . ?
C111 C112 1.386(6) . ?
C111 C116 1.388(7) . ?
C112 C113 1.385(6) . ?
C113 C114 1.377(6) . ?
C114 C115 1.365(7) . ?
C115 C116 1.359(8) . ?
C91 C92 1.389(7) . ?
C91 C96 1.397(6) . ?
C92 C93 1.368(7) . ?
C93 C94 1.386(7) . ?
C94 C95 1.384(6) . ?
C95 C96 1.378(7) . ?

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
H1A Al1A N2A 111.1(10) . . ?
H1A Al1A N1A 110.9(10) . . ?
N2A Al1A N1A 92.05(8) . . ?
H1A Al1A C26A 114.9(10) . . ?
N2A Al1A C26A 104.96(8) . . ?
N1A Al1A C26A 119.99(8) . . ?
C13A N1A C1A 116.59(18) . . ?
C13A N1A Al1A 125.20(15) . . ?
C1A N1A Al1A 117.94(13) . . ?
C16A N2A C25A 108.14(18) . . ?
C16A N2A Al1A 122.90(15) . . ?
C25A N2A Al1A 128.37(15) . . ?
C6A C1A C2A 121.7(2) . . ?
C6A C1A N1A 120.26(19) . . ?
C2A C1A N1A 118.07(19) . . ?
C3A C2A C1A 117.8(2) . . ?
C3A C2A C7A 120.2(2) . . ?
C1A C2A C7A 122.0(2) . . ?
C4A C3A C2A 121.3(2) . . ?
C5A C4A C3A 119.9(2) . . ?
C4A C5A C6A 121.2(2) . . ?
C5A C6A C1A 118.1(2) . . ?
C5A C6A C10A 119.8(2) . . ?
C1A C6A C10A 122.1(2) . . ?
C9A C7A C8A 110.1(2) . . ?
C9A C7A C2A 112.7(2) . . ?
C8A C7A C2A 111.2(2) . . ?
C6A C10A C12A 110.5(2) . . ?
C6A C10A C11A 113.39(19) . . ?
C12A C10A C11A 110.5(2) . . ?
N1A C13A C15A 122.6(2) . . ?
N1A C13A C14A 120.6(2) . . ?
C15A C13A C14A 116.8(2) . . ?
C16A C15A C13A 124.4(2) . . ?
N2A C16A C15A 125.0(2) . . ?
N2A C16A C17A 111.76(19) . . ?
C15A C16A C17A 123.1(2) . . ?
C20A C17A C18A 110.4(2) . . ?
C20A C17A C19A 113.2(2) . . ?
C18A C17A C19A 111.4(2) . . ?
C20A C17A C16A 100.37(18) . . ?
C18A C17A C16A 110.19(19) . . ?
C19A C17A C16A 110.82(19) . . ?
C21A C20A C25A 120.0(2) . . ?
C21A C20A C17A 131.1(2) . . ?
C25A C20A C17A 108.8(2) . . ?
C22A C21A C20A 118.4(2) . . ?
C23A C22A C21A 120.8(2) . . ?
C22A C23A C24A 121.0(2) . . ?
C25A C24A C23A 117.5(2) . . ?
C24A C25A C20A 122.2(2) . . ?
C24A C25A N2A 127.0(2) . . ?
C20A C25A N2A 110.8(2) . . ?
C58A C26A C27A 120.85(19) . . ?
C58A C26A Al1A 127.18(16) . . ?
C27A C26A Al1A 110.84(14) . . ?
C32A C27A C28A 117.3(2) . . ?
C32A C27A C26A 121.06(19) . . ?
C28A C27A C26A 121.61(19) . . ?
C29A C28A C27A 120.9(2) . . ?
C30A C29A C28A 121.0(2) . . ?
C29A C30A C31A 119.2(2) . . ?
C30A C31A C32A 119.9(2) . . ?
C31A C32A C27A 121.8(2) . . ?
H2A Al2A N4A 108.3(9) . . ?
H2A Al2A N3A 110.7(9) . . ?
N4A Al2A N3A 93.55(8) . . ?
H2A Al2A C58A 113.9(9) . . ?
N4A Al2A C58A 107.36(8) . . ?
N3A Al2A C58A 120.39(9) . . ?
C45A N3A C33A 117.01(18) . . ?
C45A N3A Al2A 127.01(15) . . ?
C33A N3A Al2A 115.91(14) . . ?
C48A N4A C57A 107.94(17) . . ?
C48A N4A Al2A 125.04(15) . . ?
C57A N4A Al2A 126.99(14) . . ?
C38A C33A C34A 121.8(2) . . ?
C38A C33A N3A 118.8(2) . . ?
C34A C33A N3A 119.4(2) . . ?
C35A C34A C33A 117.7(2) . . ?
C35A C34A C39A 120.1(2) . . ?
C33A C34A C39A 122.2(2) . . ?
C36A C35A C34A 121.3(2) . . ?
C37A C36A C35A 120.2(2) . . ?
C36A C37A C38A 121.0(2) . . ?
C37A C38A C33A 118.0(2) . . ?
C37A C38A C42A 119.6(2) . . ?
C33A C38A C42A 122.2(2) . . ?
C34A C39A C40A 112.2(2) . . ?
C34A C39A C41A 112.2(2) . . ?
C40A C39A C41A 109.7(2) . . ?
C38A C42A C43A 112.9(2) . . ?
C38A C42A C44A 110.4(2) . . ?
C43A C42A C44A 110.6(2) . . ?
N3A C45A C47A 122.9(2) . . ?
N3A C45A C46A 120.0(2) . . ?
C47A C45A C46A 117.1(2) . . ?
C48A C47A C45A 125.8(2) . . ?
N4A C48A C47A 125.5(2) . . ?
N4A C48A C49A 112.09(19) . . ?
C47A C48A C49A 122.4(2) . . ?
C52A C49A C48A 100.49(18) . . ?
C52A C49A C51A 112.50(19) . . ?
C48A C49A C51A 111.1(2) . . ?
C52A C49A C50A 111.1(2) . . ?
C48A C49A C50A 110.53(19) . . ?
C51A C49A C50A 110.8(2) . . ?
C53A C52A C57A 120.4(2) . . ?
C53A C52A C49A 130.6(2) . . ?
C57A C52A C49A 108.94(19) . . ?
C52A C53A C54A 118.5(2) . . ?
C55A C54A C53A 120.7(2) . . ?
C54A C55A C56A 121.1(2) . . ?
C57A C56A C55A 117.4(2) . . ?
C56A C57A C52A 121.8(2) . . ?
C56A C57A N4A 127.7(2) . . ?
C52A C57A N4A 110.52(19) . . ?
C26A C58A C59A 122.02(19) . . ?
C26A C58A Al2A 125.50(16) . . ?
C59A C58A Al2A 111.80(14) . . ?
C64A C59A C60A 117.1(2) . . ?
C64A C59A C58A 120.01(19) . . ?
C60A C59A C58A 122.77(19) . . ?
C61A C60A C59A 121.5(2) . . ?
C60A C61A C62A 120.4(2) . . ?
C63A C62A C61A 119.3(2) . . ?
C62A C63A C64A 120.3(2) . . ?
C63A C64A C59A 121.4(2) . . ?
H1B Al1B N2B 108.3(10) . . ?
H1B Al1B N1B 113.0(10) . . ?
N2B Al1B N1B 94.12(8) . . ?
H1B Al1B C26B 112.8(10) . . ?
N2B Al1B C26B 105.18(8) . . ?
N1B Al1B C26B 120.60(9) . . ?
C13B N1B C1B 119.49(18) . . ?
C13B N1B Al1B 126.62(15) . . ?
C1B N1B Al1B 113.87(13) . . ?
C16B N2B C25B 108.65(18) . . ?
C16B N2B Al1B 125.08(15) . . ?
C25B N2B Al1B 126.03(14) . . ?
C2B C1B C6B 121.6(2) . . ?
C2B C1B N1B 118.10(19) . . ?
C6B C1B N1B 120.24(19) . . ?
C3B C2B C1B 118.0(2) . . ?
C3B C2B C7B 119.6(2) . . ?
C1B C2B C7B 122.3(2) . . ?
C4B C3B C2B 121.4(2) . . ?
C5B C4B C3B 119.7(2) . . ?
C4B C5B C6B 121.4(2) . . ?
C5B C6B C1B 117.7(2) . . ?
C5B C6B C10B 119.3(2) . . ?
C1B C6B C10B 122.97(19) . . ?
C2B C7B C8B 112.76(19) . . ?
C2B C7B C9B 110.02(19) . . ?
C8B C7B C9B 111.17(19) . . ?
C6B C10B C12B 112.86(19) . . ?
C6B C10B C11B 110.75(19) . . ?
C12B C10B C11B 109.9(2) . . ?
N1B C13B C15B 122.8(2) . . ?
N1B C13B C14B 120.6(2) . . ?
C15B C13B C14B 116.6(2) . . ?
C16B C15B C13B 126.2(2) . . ?
N2B C16B C15B 125.1(2) . . ?
N2B C16B C17B 111.56(19) . . ?
C15B C16B C17B 123.4(2) . . ?
C20B C17B C18B 112.2(2) . . ?
C20B C17B C16B 100.41(17) . . ?
C18B C17B C16B 111.16(19) . . ?
C20B C17B C19B 110.62(19) . . ?
C18B C17B C19B 111.4(2) . . ?
C16B C17B C19B 110.63(19) . . ?
C21B C20B C25B 119.9(2) . . ?
C21B C20B C17B 131.4(2) . . ?
C25B C20B C17B 108.61(19) . . ?
C20B C21B C22B 119.0(2) . . ?
C21B C22B C23B 120.4(2) . . ?
C24B C23B C22B 121.1(2) . . ?
C25B C24B C23B 117.8(2) . . ?
C24B C25B C20B 121.8(2) . . ?
C24B C25B N2B 127.5(2) . . ?
C20B C25B N2B 110.69(19) . . ?
C58B C26B C27B 124.30(19) . . ?
C58B C26B Al1B 122.08(15) . . ?
C27B C26B Al1B 111.94(14) . . ?
C32B C27B C28B 116.6(2) . . ?
C32B C27B C26B 118.69(19) . . ?
C28B C27B C26B 124.39(19) . . ?
C29B C28B C27B 121.3(2) . . ?
C30B C29B C28B 121.0(2) . . ?
C29B C30B C31B 119.1(2) . . ?
C30B C31B C32B 120.0(2) . . ?
C31B C32B C27B 122.1(2) . . ?
H2B Al2B N4B 110.9(10) . . ?
H2B Al2B N3B 111.2(10) . . ?
N4B Al2B N3B 92.95(8) . . ?
H2B Al2B C58B 114.1(10) . . ?
N4B Al2B C58B 104.44(8) . . ?
N3B Al2B C58B 120.64(8) . . ?
C45B N3B C33B 116.74(18) . . ?
C45B N3B Al2B 124.71(15) . . ?
C33B N3B Al2B 117.77(14) . . ?
C48B N4B C57B 108.17(17) . . ?
C48B N4B Al2B 122.93(15) . . ?
C57B N4B Al2B 127.91(14) . . ?
C34B C33B C38B 121.8(2) . . ?
C34B C33B N3B 118.5(2) . . ?
C38B C33B N3B 119.7(2) . . ?
C33B C34B C35B 118.1(2) . . ?
C33B C34B C39B 122.5(2) . . ?
C35B C34B C39B 119.4(2) . . ?
C36B C35B C34B 120.9(3) . . ?
C35B C36B C37B 120.3(2) . . ?
C36B C37B C38B 121.4(2) . . ?
C37B C38B C33B 117.5(2) . . ?
C37B C38B C42B 121.0(2) . . ?
C33B C38B C42B 121.5(2) . . ?
C34B C39B C40B 111.1(2) . . ?
C34B C39B C41B 111.6(2) . . ?
C40B C39B C41B 110.0(2) . . ?
C43B C42B C38B 113.1(2) . . ?
C43B C42B C44B 108.6(2) . . ?
C38B C42B C44B 112.7(2) . . ?
N3B C45B C47B 122.8(2) . . ?
N3B C45B C46B 120.4(2) . . ?
C47B C45B C46B 116.60(19) . . ?
C48B C47B C45B 124.8(2) . . ?
N4B C48B C47B 124.5(2) . . ?
N4B C48B C49B 111.68(19) . . ?
C47B C48B C49B 123.8(2) . . ?
C52B C49B C51B 111.19(19) . . ?
C52B C49B C48B 100.42(17) . . ?
C51B C49B C48B 111.57(19) . . ?
C52B C49B C50B 112.1(2) . . ?
C51B C49B C50B 110.8(2) . . ?
C48B C49B C50B 110.28(19) . . ?
C53B C52B C57B 120.5(2) . . ?
C53B C52B C49B 130.9(2) . . ?
C57B C52B C49B 108.59(19) . . ?
C52B C53B C54B 118.3(2) . . ?
C55B C54B C53B 120.6(2) . . ?
C54B C55B C56B 121.4(2) . . ?
C57B C56B C55B 117.3(2) . . ?
C56B C57B C52B 121.9(2) . . ?
C56B C57B N4B 127.1(2) . . ?
C52B C57B N4B 111.03(19) . . ?
C26B C58B C59B 122.53(19) . . ?
C26B C58B Al2B 122.75(16) . . ?
C59B C58B Al2B 113.52(14) . . ?
C64B C59B C60B 117.9(2) . . ?
C64B C59B C58B 119.60(19) . . ?
C60B C59B C58B 122.5(2) . . ?
C61B C60B C59B 120.6(2) . . ?
C60B C61B C62B 120.8(2) . . ?
C63B C62B C61B 119.2(2) . . ?
C62B C63B C64B 120.1(2) . . ?
C63B C64B C59B 121.3(2) . . ?
H1C Al1C N2C 109.0(10) . . ?
H1C Al1C N1C 111.2(10) . . ?
N2C Al1C N1C 93.84(8) . . ?
H1C Al1C C26C 113.3(10) . . ?
N2C Al1C C26C 106.44(8) . . ?
N1C Al1C C26C 120.53(9) . . ?
C13C N1C C1C 117.63(18) . . ?
C13C N1C Al1C 126.93(15) . . ?
C1C N1C Al1C 115.37(14) . . ?
C16C N2C C25C 108.28(17) . . ?
C16C N2C Al1C 125.00(15) . . ?
C25C N2C Al1C 126.49(14) . . ?
C2C C1C C6C 121.9(2) . . ?
C2C C1C N1C 118.6(2) . . ?
C6C C1C N1C 119.6(2) . . ?
C3C C2C C1C 117.9(2) . . ?
C3C C2C C7C 119.8(2) . . ?
C1C C2C C7C 122.3(2) . . ?
C4C C3C C2C 121.3(2) . . ?
C5C C4C C3C 119.7(2) . . ?
C4C C5C C6C 121.7(2) . . ?
C5C C6C C1C 117.5(2) . . ?
C5C C6C C10C 120.0(2) . . ?
C1C C6C C10C 122.5(2) . . ?
C2C C7C C9C 112.4(2) . . ?
C2C C7C C8C 110.7(2) . . ?
C9C C7C C8C 111.1(2) . . ?
C6C C10C C12C 111.7(2) . . ?
C6C C10C C11C 112.5(2) . . ?
C12C C10C C11C 109.4(2) . . ?
N1C C13C C15C 122.7(2) . . ?
N1C C13C C14C 120.8(2) . . ?
C15C C13C C14C 116.5(2) . . ?
C16C C15C C13C 125.8(2) . . ?
N2C C16C C15C 125.5(2) . . ?
N2C C16C C17C 111.90(19) . . ?
C15C C16C C17C 122.6(2) . . ?
C20C C17C C16C 100.38(17) . . ?
C20C C17C C19C 112.6(2) . . ?
C16C C17C C19C 111.27(19) . . ?
C20C C17C C18C 110.85(19) . . ?
C16C C17C C18C 109.96(19) . . ?
C19C C17C C18C 111.3(2) . . ?
C21C C20C C25C 120.2(2) . . ?
C21C C20C C17C 131.2(2) . . ?
C25C C20C C17C 108.63(19) . . ?
C20C C21C C22C 118.6(2) . . ?
C21C C22C C23C 120.6(2) . . ?
C24C C23C C22C 121.1(2) . . ?
C25C C24C C23C 117.7(2) . . ?
C24C C25C C20C 121.7(2) . . ?
C24C C25C N2C 127.6(2) . . ?
C20C C25C N2C 110.74(19) . . ?
C58C C26C C27C 122.98(19) . . ?
C58C C26C Al1C 124.02(16) . . ?
C27C C26C Al1C 112.07(14) . . ?
C32C C27C C28C 117.1(2) . . ?
C32C C27C C26C 119.1(2) . . ?
C28C C27C C26C 123.6(2) . . ?
C29C C28C C27C 121.3(2) . . ?
C30C C29C C28C 120.8(3) . . ?
C31C C30C C29C 119.0(2) . . ?
C30C C31C C32C 120.5(2) . . ?
C27C C32C C31C 121.4(2) . . ?
H2C Al2C N4C 109.2(10) . . ?
H2C Al2C N3C 111.7(10) . . ?
N4C Al2C N3C 91.85(8) . . ?
H2C Al2C C58C 114.3(10) . . ?
N4C Al2C C58C 105.42(9) . . ?
N3C Al2C C58C 121.05(9) . . ?
C45C N3C C33C 117.58(19) . . ?
C45C N3C Al2C 125.10(16) . . ?
C33C N3C Al2C 116.64(14) . . ?
C48C N4C C57C 108.20(18) . . ?
C48C N4C Al2C 122.40(16) . . ?
C57C N4C Al2C 128.69(15) . . ?
C38C C33C C34C 121.8(2) . . ?
C38C C33C N3C 117.7(2) . . ?
C34C C33C N3C 120.5(2) . . ?
C35C C34C C33C 117.7(2) . . ?
C35C C34C C39C 120.0(2) . . ?
C33C C34C C39C 122.3(2) . . ?
C36C C35C C34C 121.3(3) . . ?
C35C C36C C37C 120.1(3) . . ?
C36C C37C C38C 121.3(3) . . ?
C37C C38C C33C 117.8(2) . . ?
C37C C38C C42C 120.1(2) . . ?
C33C C38C C42C 121.9(2) . . ?
C34C C39C C40C 111.0(2) . . ?
C34C C39C C41C 112.9(2) . . ?
C40C C39C C41C 110.4(2) . . ?
C38C C42C C44C 112.9(2) . . ?
C38C C42C C43C 110.1(2) . . ?
C44C C42C C43C 110.5(2) . . ?
N3C C45C C47C 122.1(2) . . ?
N3C C45C C46C 120.3(2) . . ?
C47C C45C C46C 117.5(2) . . ?
C48C C47C C45C 124.4(2) . . ?
N4C C48C C47C 124.8(2) . . ?
N4C C48C C49C 111.5(2) . . ?
C47C C48C C49C 123.6(2) . . ?
C52C C49C C51C 110.8(2) . . ?
C52C C49C C50C 111.6(2) . . ?
C51C C49C C50C 111.6(2) . . ?
C52C C49C C48C 100.58(18) . . ?
C51C C49C C48C 111.6(2) . . ?
C50C C49C C48C 110.2(2) . . ?
C53C C52C C57C 120.3(2) . . ?
C53C C52C C49C 131.2(2) . . ?
C57C C52C C49C 108.4(2) . . ?
C52C C53C C54C 118.5(2) . . ?
C55C C54C C53C 120.6(2) . . ?
C54C C55C C56C 121.4(2) . . ?
C57C C56C C55C 117.2(2) . . ?
C56C C57C C52C 122.0(2) . . ?
C56C C57C N4C 127.0(2) . . ?
C52C C57C N4C 111.0(2) . . ?
C26C C58C C59C 120.55(19) . . ?
C26C C58C Al2C 125.43(16) . . ?
C59C C58C Al2C 112.89(14) . . ?
C60C C59C C64C 117.5(2) . . ?
C60C C59C C58C 120.5(2) . . ?
C64C C59C C58C 122.0(2) . . ?
C59C C60C C61C 121.7(2) . . ?
C62C C61C C60C 119.9(2) . . ?
C61C C62C C63C 119.3(2) . . ?
C62C C63C C64C 120.8(2) . . ?
C63C C64C C59C 120.8(2) . . ?
H1D Al1D N2D 108.5(10) . . ?
H1D Al1D N1D 111.8(10) . . ?
N2D Al1D N1D 92.85(8) . . ?
H1D Al1D C26D 115.6(10) . . ?
N2D Al1D C26D 101.93(9) . . ?
N1D Al1D C26D 121.87(9) . . ?
C13D N1D C1D 114.74(19) . . ?
C13D N1D Al1D 124.64(15) . . ?
C1D N1D Al1D 118.44(14) . . ?
C16D N2D C25D 108.40(18) . . ?
C16D N2D Al1D 123.11(15) . . ?
C25D N2D Al1D 127.93(15) . . ?
C6D C1D C2D 121.6(2) . . ?
C6D C1D N1D 120.9(2) . . ?
C2D C1D N1D 117.5(2) . . ?
C3D C2D C1D 118.3(2) . . ?
C3D C2D C7D 119.5(2) . . ?
C1D C2D C7D 122.2(2) . . ?
C4D C3D C2D 120.4(3) . . ?
C5D C4D C3D 120.3(3) . . ?
C4D C5D C6D 121.8(3) . . ?
C5D C6D C1D 117.3(3) . . ?
C5D C6D C10E 116.7(5) . . ?
C1D C6D C10E 124.0(5) . . ?
C5D C6D C10D 122.4(3) . . ?
C1D C6D C10D 119.9(3) . . ?
C8D C7D C2D 112.7(2) . . ?
C8D C7D C9D 111.0(2) . . ?
C2D C7D C9D 110.4(2) . . ?
C12D C10D C11D 109.9(6) . . ?
C12D C10D C6D 112.0(5) . . ?
C11D C10D C6D 109.5(4) . . ?
N1D C13D C15D 122.8(2) . . ?
N1D C13D C14D 120.2(2) . . ?
C15D C13D C14D 116.9(2) . . ?
C16D C15D C13D 124.7(2) . . ?
N2D C16D C15D 124.7(2) . . ?
N2D C16D C17D 111.54(19) . . ?
C15D C16D C17D 123.7(2) . . ?
C20D C17D C18D 112.4(2) . . ?
C20D C17D C19D 111.5(2) . . ?
C18D C17D C19D 110.4(2) . . ?
C20D C17D C16D 100.54(18) . . ?
C18D C17D C16D 110.79(19) . . ?
C19D C17D C16D 110.96(19) . . ?
C21D C20D C25D 120.5(2) . . ?
C21D C20D C17D 130.9(2) . . ?
C25D C20D C17D 108.62(19) . . ?
C20D C21D C22D 118.1(2) . . ?
C23D C22D C21D 121.1(2) . . ?
C22D C23D C24D 121.0(2) . . ?
C25D C24D C23D 117.3(2) . . ?
C24D C25D C20D 122.1(2) . . ?
C24D C25D N2D 127.0(2) . . ?
C20D C25D N2D 110.9(2) . . ?
C58D C26D C27D 122.7(2) . . ?
C58D C26D Al1D 123.17(16) . . ?
C27D C26D Al1D 112.51(15) . . ?
C32D C27D C28D 118.0(2) . . ?
C32D C27D C26D 119.7(2) . . ?
C28D C27D C26D 122.2(2) . . ?
C29D C28D C27D 120.4(2) . . ?
C30D C29D C28D 120.7(2) . . ?
C31D C30D C29D 119.7(2) . . ?
C30D C31D C32D 119.9(3) . . ?
C31D C32D C27D 121.3(2) . . ?
H2D Al2D N4D 111.3(10) . . ?
H2D Al2D N3D 111.0(10) . . ?
N4D Al2D N3D 94.03(9) . . ?
H2D Al2D C58D 111.3(10) . . ?
N4D Al2D C58D 103.31(9) . . ?
N3D Al2D C58D 123.79(9) . . ?
C45D N3D C33D 120.30(18) . . ?
C45D N3D Al2D 126.23(15) . . ?
C33D N3D Al2D 113.47(14) . . ?
C48D N4D C57D 109.2(2) . . ?
C48D N4D Al2D 125.06(16) . . ?
C57D N4D Al2D 125.27(17) . . ?
C38D C33D C34D 121.1(2) . . ?
C38D C33D N3D 118.87(19) . . ?
C34D C33D N3D 119.85(19) . . ?
C35D C34D C33D 118.1(2) . . ?
C35D C34D C39D 119.1(2) . . ?
C33D C34D C39D 122.7(2) . . ?
C36D C35D C34D 121.4(2) . . ?
C37D C36D C35D 119.9(2) . . ?
C36D C37D C38D 121.2(2) . . ?
C37D C38D C33D 118.3(2) . . ?
C37D C38D C42D 119.2(2) . . ?
C33D C38D C42D 122.3(2) . . ?
C34D C39D C40D 112.1(2) . . ?
C34D C39D C41D 110.85(19) . . ?
C40D C39D C41D 109.9(2) . . ?
C38D C42D C44D 113.12(19) . . ?
C38D C42D C43D 109.42(19) . . ?
C44D C42D C43D 111.0(2) . . ?
N3D C45D C47D 122.7(2) . . ?
N3D C45D C46D 120.5(2) . . ?
C47D C45D C46D 116.7(2) . . ?
C48D C47D C45D 126.0(2) . . ?
N4D C48D C47D 124.9(2) . . ?
N4D C48D C49D 111.1(2) . . ?
C47D C48D C49D 124.0(2) . . ?
C52D C49D C50D 110.7(2) . . ?
C52D C49D C48D 100.7(2) . . ?
C50D C49D C48D 108.9(2) . . ?
C52D C49D C51D 113.4(2) . . ?
C50D C49D C51D 111.1(2) . . ?
C48D C49D C51D 111.4(2) . . ?
C53D C52D C57D 119.1(3) . . ?
C53D C52D C49D 132.2(3) . . ?
C57D C52D C49D 108.6(2) . . ?
C54D C53D C52D 119.0(3) . . ?
C55D C54D C53D 120.9(3) . . ?
C54D C55D C56D 121.0(3) . . ?
C57D C56D C55D 117.8(3) . . ?
C56D C57D C52D 122.2(2) . . ?
C56D C57D N4D 127.5(2) . . ?
C52D C57D N4D 110.3(2) . . ?
C26D C58D C59D 124.80(19) . . ?
C26D C58D Al2D 118.25(16) . . ?
C59D C58D Al2D 114.47(15) . . ?
C64D C59D C60D 116.7(2) . . ?
C64D C59D C58D 118.8(2) . . ?
C60D C59D C58D 124.3(2) . . ?
C61D C60D C59D 121.2(2) . . ?
C62D C61D C60D 120.9(2) . . ?
C61D C62D C63D 119.1(2) . . ?
C62D C63D C64D 119.8(2) . . ?
C63D C64D C59D 122.3(2) . . ?
C6D C10E C11E 118.0(9) . . ?
C6D C10E C12E 107.8(10) . . ?
C11E C10E C12E 108.7(12) . . ?
C22 C21 C26 119.6(6) . . ?
C21 C22 C23 120.9(6) . . ?
C22 C23 C24 118.7(6) . . ?
C25 C24 C23 119.4(6) . . ?
C24 C25 C26 122.2(7) . . ?
C21 C26 C25 119.2(7) . . ?
C22' C21' C26' 117.6(12) . . ?
C21' C22' C23' 119.5(11) . . ?
C24' C23' C22' 122.6(12) . . ?
C25' C24' C23' 116.5(12) . . ?
C24' C25' C26' 121.5(14) . . ?
C25' C26' C21' 122.0(15) . . ?
C32 C31 C36 119.8(3) . . ?
C31 C32 C33 120.9(3) . . ?
C34 C33 C32 119.4(3) . . ?
C35 C34 C33 119.7(3) . . ?
C34 C35 C36 120.5(3) . . ?
C35 C36 C31 119.6(3) . . ?
C66 C61 C62 119.2(4) . . ?
C63 C62 C61 120.3(3) . . ?
C62 C63 C64 120.6(3) . . ?
C63 C64 C65 118.7(4) . . ?
C66 C65 C64 120.6(3) . . ?
C65 C66 C61 120.6(3) . . ?
C76 C71 C72 119.9(3) . . ?
C73 C72 C71 119.6(3) . . ?
C72 C73 C74 120.5(2) . . ?
C75 C74 C73 119.9(2) . . ?
C76 C75 C74 119.9(2) . . ?
C75 C76 C71 120.3(2) . . ?
C102 C101 C106 120.7(3) . . ?
C101 C102 C103 119.6(3) . . ?
C104 C103 C102 119.9(3) . . ?
C103 C104 C105 120.5(3) . . ?
C106 C105 C104 119.7(3) . . ?
C105 C106 C101 119.7(3) . . ?
C42 C41 C46 119.9(6) . . ?
C43 C42 C41 120.7(6) . . ?
C42 C43 C44 118.7(7) . . ?
C45 C44 C43 121.4(7) . . ?
C44 C45 C46 119.8(8) . . ?
C45 C46 C41 119.5(7) . . ?
C42' C41' C46' 120.0(9) . . ?
C41' C42' C43' 120.0(10) . . ?
C42' C43' C44' 120.1(11) . . ?
C45' C44' C43' 120.2(11) . . ?
C44' C45' C46' 120.2(10) . . ?
C45' C46' C41' 119.5(9) . . ?
C56 C51 C52 122.2(14) . . ?
C51 C52 C53 119.9(14) . . ?
C54 C53 C52 117.9(13) . . ?
C55 C54 C53 121.3(12) . . ?
C54 C55 C56 120.3(12) . . ?
C51 C56 C55 118.4(12) . . ?
C56' C51' C52' 120.8(8) . . ?
C51' C52' C53' 119.9(7) . . ?
C54' C53' C52' 119.4(6) . . ?
C55' C54' C53' 120.8(6) . . ?
C54' C55' C56' 117.6(7) . . ?
C51' C56' C55' 121.5(7) . . ?
C86 C81 C82 120.6(7) . . ?
C83 C82 C81 118.7(7) . . ?
C84 C83 C82 120.7(7) . . ?
C83 C84 C85 119.5(7) . . ?
C86 C85 C84 119.4(7) . . ?
C81 C86 C85 121.1(7) . . ?
C82' C81' C86' 122.1(12) . . ?
C81' C82' C83' 119.0(11) . . ?
C84' C83' C82' 120.2(12) . . ?
C85' C84' C83' 119.1(12) . . ?
C84' C85' C86' 121.4(12) . . ?
C85' C86' C81' 118.1(12) . . ?
C6 C1 C2 120.0(12) . . ?
C6 C1 C7 120.1(12) . . ?
C2 C1 C7 119.9(12) . . ?
C3 C2 C1 117.8(14) . . ?
C2 C3 C4 121.7(13) . . ?
C5 C4 C3 120.8(13) . . ?
C4 C5 C6 117.4(14) . . ?
C5 C6 C1 122.2(14) . . ?
C8 C7 C1 176.5(12) . . ?
C7 C8 C9 174.7(14) . . ?
C8 C9 C10 129.5(16) . . ?
C8 C9 C14 109.3(15) . . ?
C10 C9 C14 121.1(14) . . ?
C11 C10 C9 120.2(15) . . ?
C10 C11 C12 119.6(16) . . ?
C11 C12 C13 119.3(15) . . ?
C14 C13 C12 122.4(15) . . ?
C13 C14 C9 117.0(15) . . ?
C112 C111 C116 119.6(5) . . ?
C113 C112 C111 118.7(6) . . ?
C114 C113 C112 120.7(5) . . ?
C115 C114 C113 120.2(5) . . ?
C116 C115 C114 119.9(6) . . ?
C115 C116 C111 121.0(6) . . ?
C92 C91 C96 118.7(6) . . ?
C93 C92 C91 120.9(5) . . ?
C92 C93 C94 120.3(6) . . ?
C95 C94 C93 119.7(6) . . ?
C96 C95 C94 120.1(6) . . ?
C95 C96 C91 120.4(6) . . ?

_refine_diff_density_max         0.559
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.061


