# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_02_a
_audit_block_doi                 10.5517/ccdc.csd.cc21pb58
_database_code_depnum_ccdc_archive 'CCDC 1897329'
loop_
_audit_author_name
_audit_author_address
'Yanxia Zhao'
;Nothwest university
China
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2019-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C192 H302 Al4 N14 Na2 O9'
_chemical_formula_weight         3104.36

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'
Al Al 0.0645 0.0514 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   26.810(5)
_cell_length_b                   26.916(5)
_cell_length_c                   28.097(6)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 111.31(3)
_cell_angle_gamma                90.00(3)
_cell_volume                     18889(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9980
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      24.70

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_F_000             6792
_exptl_transmission_factor_min   0.4427
_exptl_transmission_factor_max   0.7451
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.087
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_reflns_number            103837
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_av_R_equivalents  0.1012
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.225
_diffrn_reflns_theta_max         24.748
_diffrn_reflns_theta_full        24.748
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             16063
_reflns_number_gt                9261
_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 SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_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)+(0.0500P)²+80.8100P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16063
_refine_ls_number_parameters     1002
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1686
_refine_ls_R_factor_gt           0.1013
_refine_ls_wR_factor_ref         0.2531
_refine_ls_wR_factor_gt          0.2179
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_restrained_S_all      1.184
_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 0.94383(6) 0.24222(5) 0.45863(5) 0.0462(4) Uani 1 1 d . . . . .
Al2 Al 0.81015(5) 0.22972(5) 0.29512(5) 0.0350(3) Uani 1 1 d . . . . .
C1 C 0.99372(17) 0.27885(18) 0.55152(16) 0.0415(11) Uani 1 1 d . . . . .
C2 C 0.99559(17) 0.22914(18) 0.55814(16) 0.0424(11) Uani 1 1 d . . . . .
C3 C 1.03095(19) 0.3145(2) 0.58784(18) 0.0544(14) Uani 1 1 d . . . . .
H3A H 1.0469 0.2989 0.6215 0.082 Uiso 1 1 calc R U . . .
H3B H 1.0111 0.3443 0.5906 0.082 Uiso 1 1 calc R U . . .
H3C H 1.0594 0.3238 0.5753 0.082 Uiso 1 1 calc R U . . .
C4 C 1.0349(2) 0.2031(2) 0.60356(18) 0.0598(15) Uani 1 1 d . . . . .
H4A H 1.0688 0.1986 0.5983 0.090 Uiso 1 1 calc R U . . .
H4B H 1.0206 0.1706 0.6077 0.090 Uiso 1 1 calc R U . . .
H4C H 1.0410 0.2232 0.6343 0.090 Uiso 1 1 calc R U . . .
C5 C 0.94437(18) 0.34788(17) 0.50083(16) 0.0410(11) Uani 1 1 d . . . . .
C6 C 0.90907(19) 0.36336(18) 0.52497(17) 0.0446(12) Uani 1 1 d . . . . .
C7 C 0.8975(2) 0.4135(2) 0.52629(19) 0.0568(14) Uani 1 1 d . . . . .
H7 H 0.8746 0.4239 0.5435 0.068 Uiso 1 1 calc R U . . .
C8 C 0.9187(2) 0.4486(2) 0.5031(2) 0.0634(15) Uani 1 1 d . . . . .
H8 H 0.9103 0.4827 0.5042 0.076 Uiso 1 1 calc R U . . .
C9 C 0.9518(2) 0.43387(19) 0.4785(2) 0.0587(14) Uani 1 1 d . . . . .
H9 H 0.9658 0.4581 0.4622 0.070 Uiso 1 1 calc R U . . .
C10 C 0.96563(19) 0.38380(18) 0.47683(17) 0.0465(12) Uani 1 1 d . . . . .
C11 C 0.88216(18) 0.32674(19) 0.54909(17) 0.0456(12) Uani 1 1 d . . . . .
H11 H 0.8859 0.2929 0.5362 0.055 Uiso 1 1 calc R U . . .
C12 C 0.82211(19) 0.3375(2) 0.53379(19) 0.0534(13) Uani 1 1 d . . . . .
H12A H 0.8172 0.3671 0.5519 0.080 Uiso 1 1 calc R U . . .
H12B H 0.8046 0.3090 0.5428 0.080 Uiso 1 1 calc R U . . .
H12C H 0.8063 0.3432 0.4969 0.080 Uiso 1 1 calc R U . . .
C13 C 0.9083(2) 0.3255(2) 0.60778(18) 0.0641(15) Uani 1 1 d . . . . .
H13A H 0.9456 0.3146 0.6178 0.096 Uiso 1 1 calc R U . . .
H13B H 0.8887 0.3024 0.6215 0.096 Uiso 1 1 calc R U . . .
H13C H 0.9073 0.3589 0.6214 0.096 Uiso 1 1 calc R U . . .
C14 C 1.0043(2) 0.3708(2) 0.45116(19) 0.0546(13) Uani 1 1 d . . . . .
H14 H 1.0090 0.3339 0.4529 0.066 Uiso 1 1 calc R U . . .
C15 C 1.0591(2) 0.3942(3) 0.4795(3) 0.0814(19) Uani 1 1 d . . . . .
H15A H 1.0560 0.4305 0.4771 0.122 Uiso 1 1 calc R U . . .
H15B H 1.0846 0.3830 0.4641 0.122 Uiso 1 1 calc R U . . .
H15C H 1.0719 0.3842 0.5155 0.122 Uiso 1 1 calc R U . . .
C16 C 0.9840(3) 0.3859(3) 0.3946(2) 0.0826(19) Uani 1 1 d . . . . .
H16A H 0.9491 0.3705 0.3767 0.124 Uiso 1 1 calc R U . . .
H16B H 1.0096 0.3747 0.3792 0.124 Uiso 1 1 calc R U . . .
H16C H 0.9805 0.4221 0.3919 0.124 Uiso 1 1 calc R U . . .
C17 C 0.9478(2) 0.1516(2) 0.5237(2) 0.0697(7) Uani 1 1 d . . . . .
C18 C 0.9611(2) 0.1106(2) 0.4990(2) 0.0697(7) Uani 1 1 d . . . . .
C19 C 0.9418(2) 0.0638(2) 0.5041(2) 0.0697(7) Uani 1 1 d . . . . .
H19 H 0.9499 0.0364 0.4867 0.084 Uiso 1 1 calc R U . . .
C20 C 0.9114(2) 0.0559(2) 0.5336(2) 0.0658(16) Uani 1 1 d . . . . .
H20 H 0.8981 0.0237 0.5362 0.079 Uiso 1 1 calc R U . . .
C21 C 0.9005(2) 0.0956(2) 0.5594(2) 0.0590(14) Uani 1 1 d . . . . .
H21 H 0.8805 0.0901 0.5807 0.071 Uiso 1 1 calc R U . . .
C22 C 0.91792(18) 0.14346(18) 0.55520(18) 0.0469(12) Uani 1 1 d . . . . .
C23 C 0.9992(2) 0.1157(2) 0.4712(2) 0.0697(7) Uani 1 1 d . . . . .
H23 H 0.9993 0.1509 0.4597 0.084 Uiso 1 1 calc R U . . .
C24 C 1.0552(2) 0.1012(2) 0.5074(2) 0.0697(7) Uani 1 1 d . U . . .
H24A H 1.0542 0.0677 0.5206 0.105 Uiso 1 1 calc R U . . .
H24B H 1.0673 0.1248 0.5359 0.105 Uiso 1 1 calc R U . . .
H24C H 1.0799 0.1019 0.4889 0.105 Uiso 1 1 calc R U . . .
C25 C 0.9893(2) 0.0816(2) 0.4272(2) 0.0697(7) Uani 1 1 d . U . . .
H25A H 0.9814 0.0482 0.4367 0.105 Uiso 1 1 calc R U . . .
H25B H 1.0212 0.0803 0.4180 0.105 Uiso 1 1 calc R U . . .
H25C H 0.9588 0.0937 0.3980 0.105 Uiso 1 1 calc R U . . .
C26 C 0.9029(2) 0.1846(2) 0.58493(18) 0.0515(13) Uani 1 1 d . . . . .
H26 H 0.9189 0.2163 0.5787 0.062 Uiso 1 1 calc R U . . .
C27 C 0.8419(2) 0.1917(2) 0.5671(2) 0.0617(15) Uani 1 1 d . . . . .
H27A H 0.8275 0.1987 0.5304 0.092 Uiso 1 1 calc R U . . .
H27B H 0.8340 0.2196 0.5857 0.092 Uiso 1 1 calc R U . . .
H27C H 0.8255 0.1614 0.5740 0.092 Uiso 1 1 calc R U . . .
C28 C 0.9251(3) 0.1745(3) 0.6427(2) 0.0796(19) Uani 1 1 d . . . . .
H28A H 0.9073 0.1453 0.6501 0.119 Uiso 1 1 calc R U . . .
H28B H 0.9185 0.2034 0.6607 0.119 Uiso 1 1 calc R U . . .
H28C H 0.9637 0.1684 0.6541 0.119 Uiso 1 1 calc R U . . .
C29 C 0.71249(16) 0.25686(18) 0.23817(16) 0.0380(11) Uani 1 1 d . . . . .
C30 C 0.71234(16) 0.20719(18) 0.23381(16) 0.0377(10) Uani 1 1 d . . . . .
C31 C 0.66348(17) 0.28780(19) 0.23145(19) 0.0498(13) Uani 1 1 d . . . . .
H31A H 0.6314 0.2695 0.2107 0.075 Uiso 1 1 calc R U . . .
H31B H 0.6655 0.3190 0.2143 0.075 Uiso 1 1 calc R U . . .
H31C H 0.6617 0.2950 0.2650 0.075 Uiso 1 1 calc R U . . .
C32 C 0.66306(18) 0.1748(2) 0.22236(19) 0.0518(13) Uani 1 1 d . . . . .
H32A H 0.6598 0.1643 0.2545 0.078 Uiso 1 1 calc R U . . .
H32B H 0.6663 0.1455 0.2030 0.078 Uiso 1 1 calc R U . . .
H32C H 0.6312 0.1938 0.2022 0.078 Uiso 1 1 calc R U . . .
C33 C 0.76856(17) 0.33116(17) 0.24945(17) 0.0411(11) Uani 1 1 d . . . . .
C34 C 0.78004(18) 0.36759(17) 0.28808(17) 0.0424(11) Uani 1 1 d . . . . .
C35 C 0.7863(2) 0.41686(19) 0.2765(2) 0.0542(13) Uani 1 1 d . . . . .
H35 H 0.7949 0.4410 0.3029 0.065 Uiso 1 1 calc R U . . .
C36 C 0.7803(2) 0.4316(2) 0.2276(2) 0.0608(15) Uani 1 1 d . . . . .
H36 H 0.7847 0.4655 0.2205 0.073 Uiso 1 1 calc R U . . .
C37 C 0.7679(2) 0.3967(2) 0.1896(2) 0.0599(14) Uani 1 1 d . . . . .
H37 H 0.7627 0.4069 0.1557 0.072 Uiso 1 1 calc R U . . .
C38 C 0.76278(19) 0.34667(19) 0.19927(18) 0.0489(12) Uani 1 1 d . . . . .
C39 C 0.78387(19) 0.35488(19) 0.34154(17) 0.0479(12) Uani 1 1 d . . . . .
H39 H 0.7776 0.3183 0.3425 0.058 Uiso 1 1 calc R U . . .
C40 C 0.7402(3) 0.3813(2) 0.3552(2) 0.0814(19) Uani 1 1 d . . . . .
H40A H 0.7440 0.4174 0.3529 0.122 Uiso 1 1 calc R U . . .
H40B H 0.7437 0.3725 0.3901 0.122 Uiso 1 1 calc R U . . .
H40C H 0.7049 0.3710 0.3314 0.122 Uiso 1 1 calc R U . . .
C41 C 0.8391(2) 0.3657(3) 0.3804(2) 0.085(2) Uani 1 1 d . . . . .
H41A H 0.8659 0.3474 0.3714 0.127 Uiso 1 1 calc R U . . .
H41B H 0.8407 0.3554 0.4144 0.127 Uiso 1 1 calc R U . . .
H41C H 0.8463 0.4014 0.3807 0.127 Uiso 1 1 calc R U . . .
C42 C 0.6935(3) 0.3151(3) 0.1177(2) 0.103(3) Uani 1 1 d . . . . .
H42A H 0.6686 0.3076 0.1350 0.155 Uiso 1 1 calc R U . . .
H42B H 0.6878 0.2916 0.0895 0.155 Uiso 1 1 calc R U . . .
H42C H 0.6872 0.3491 0.1041 0.155 Uiso 1 1 calc R U . . .
C43 C 0.7506(3) 0.3106(2) 0.1553(2) 0.0688(17) Uani 1 1 d . . . . .
H43 H 0.7555 0.2762 0.1697 0.083 Uiso 1 1 calc R U . . .
C44 C 0.7892(3) 0.3171(3) 0.1263(2) 0.090(2) Uani 1 1 d . . . . .
H44A H 0.7828 0.3494 0.1090 0.135 Uiso 1 1 calc R U . . .
H44B H 0.7831 0.2906 0.1009 0.135 Uiso 1 1 calc R U . . .
H44C H 0.8263 0.3156 0.1505 0.135 Uiso 1 1 calc R U . . .
C45 C 0.76691(18) 0.13599(18) 0.22962(17) 0.0424(11) Uani 1 1 d . . . . .
C46 C 0.75373(19) 0.1304(2) 0.17671(19) 0.0524(13) Uani 1 1 d . . . . .
C47 C 0.7538(2) 0.0829(2) 0.1565(2) 0.0640(16) Uani 1 1 d . . . . .
H47 H 0.7438 0.0792 0.1206 0.077 Uiso 1 1 calc R U . . .
C48 C 0.7679(2) 0.0415(2) 0.1869(2) 0.0691(17) Uani 1 1 d . . . . .
H48 H 0.7681 0.0097 0.1725 0.083 Uiso 1 1 calc R U . . .
C49 C 0.7816(2) 0.0471(2) 0.2383(2) 0.0629(15) Uani 1 1 d . . . . .
H49 H 0.7915 0.0185 0.2595 0.075 Uiso 1 1 calc R U . . .
C50 C 0.7816(2) 0.09315(19) 0.2608(2) 0.0509(13) Uani 1 1 d . . . . .
C51 C 0.7388(2) 0.1737(2) 0.13922(19) 0.0641(16) Uani 1 1 d . . . . .
H51 H 0.7439 0.2052 0.1594 0.077 Uiso 1 1 calc R U . . .
C52 C 0.6806(3) 0.1716(3) 0.1030(2) 0.104(3) Uani 1 1 d . . . . .
H52A H 0.6746 0.1412 0.0825 0.156 Uiso 1 1 calc R U . . .
H52B H 0.6726 0.2006 0.0803 0.156 Uiso 1 1 calc R U . . .
H52C H 0.6571 0.1716 0.1228 0.156 Uiso 1 1 calc R U . . .
C53 C 0.7753(3) 0.1759(2) 0.1080(2) 0.0756(18) Uani 1 1 d . . . . .
H53A H 0.8127 0.1782 0.1312 0.113 Uiso 1 1 calc R U . . .
H53B H 0.7661 0.2052 0.0857 0.113 Uiso 1 1 calc R U . . .
H53C H 0.7703 0.1458 0.0872 0.113 Uiso 1 1 calc R U . . .
C54 C 0.7944(2) 0.0963(2) 0.3180(2) 0.0578(14) Uani 1 1 d . U . . .
C55 C 0.7408(7) 0.0803(5) 0.3279(8) 0.064(4) Uani 0.5 1 d . . P . .
C56 C 0.8466(5) 0.0743(5) 0.3472(3) 0.196(6) Uani 1 1 d . U . . .
H56A H 0.8494 0.0416 0.3329 0.294 Uiso 1 1 calc R U . . .
H56B H 0.8502 0.0705 0.3830 0.294 Uiso 1 1 calc R U . . .
H56C H 0.8751 0.0960 0.3451 0.294 Uiso 1 1 calc R U . . .
C57 C 0.9632(4) 0.2405(4) 0.4030(4) 0.0352(16) Uani 0.5 1 d . U P . .
C58 C 0.91094(18) 0.23502(19) 0.3606(2) 0.0519(13) Uani 1 1 d . . . . .
C59 C 0.8807(2) 0.23161(17) 0.39323(18) 0.0492(13) Uani 1 1 d . . . . .
C60 C 0.9125(2) 0.2327(2) 0.2740(2) 0.0656(16) Uani 1 1 d . U . . .
C61 C 0.9359(4) 0.2826(4) 0.2708(4) 0.147(4) Uani 1 1 d . . . . .
H61A H 0.9069 0.3065 0.2554 0.221 Uiso 1 1 calc R U . . .
H61B H 0.9579 0.2801 0.2497 0.221 Uiso 1 1 calc R U . . .
H61C H 0.9581 0.2938 0.3052 0.221 Uiso 1 1 calc R U . . .
C62 C 0.9472(4) 0.1862(4) 0.2815(4) 0.148(4) Uani 1 1 d . . . . .
H62A H 0.9761 0.1874 0.3151 0.222 Uiso 1 1 calc R U . . .
H62B H 0.9626 0.1846 0.2548 0.222 Uiso 1 1 calc R U . . .
H62C H 0.9252 0.1566 0.2795 0.222 Uiso 1 1 calc R U . . .
C63 C 0.8690(3) 0.2247(4) 0.2206(3) 0.141(4) Uani 1 1 d . . . . .
H63A H 0.8487 0.1946 0.2209 0.211 Uiso 1 1 calc R U . . .
H63B H 0.8861 0.2212 0.1953 0.211 Uiso 1 1 calc R U . . .
H63C H 0.8448 0.2534 0.2118 0.211 Uiso 1 1 calc R U . . .
C64 C 0.79355(18) 0.21708(18) 0.39861(17) 0.0432(11) Uani 1 1 d . . . . .
C65 C 0.7977(2) 0.25945(19) 0.43560(18) 0.0563(14) Uani 1 1 d . . . . .
H65A H 0.8353 0.2642 0.4576 0.085 Uiso 1 1 calc R U . . .
H65B H 0.7766 0.2514 0.4567 0.085 Uiso 1 1 calc R U . . .
H65C H 0.7839 0.2900 0.4164 0.085 Uiso 1 1 calc R U . . .
C66 C 0.8102(2) 0.16832(18) 0.42948(18) 0.0531(13) Uani 1 1 d . . . . .
H66A H 0.8095 0.1409 0.4063 0.080 Uiso 1 1 calc R U . . .
H66B H 0.7852 0.1612 0.4468 0.080 Uiso 1 1 calc R U . . .
H66C H 0.8464 0.1719 0.4549 0.080 Uiso 1 1 calc R U . . .
C67 C 0.73611(18) 0.2131(2) 0.36130(17) 0.0503(13) Uani 1 1 d . . . . .
H67A H 0.7258 0.2441 0.3419 0.075 Uiso 1 1 calc R U . . .
H67B H 0.7123 0.2072 0.3802 0.075 Uiso 1 1 calc R U . . .
H67C H 0.7331 0.1854 0.3377 0.075 Uiso 1 1 calc R U . . .
C68 C 1.06217(18) 0.23971(19) 0.42808(18) 0.0477(8) Uani 1 1 d . . . . .
C69 C 1.0895(3) 0.2826(3) 0.4110(2) 0.089(2) Uani 1 1 d . . . . .
H69A H 1.0792 0.2817 0.3738 0.134 Uiso 1 1 calc R U . . .
H69B H 1.1284 0.2792 0.4273 0.134 Uiso 1 1 calc R U . . .
H69C H 1.0782 0.3143 0.4211 0.134 Uiso 1 1 calc R U . . .
C70 C 1.0825(2) 0.1907(2) 0.4144(2) 0.0799(19) Uani 1 1 d . . . . .
H70A H 1.0666 0.1629 0.4265 0.120 Uiso 1 1 calc R U . . .
H70B H 1.1216 0.1893 0.4307 0.120 Uiso 1 1 calc R U . . .
H70C H 1.0723 0.1885 0.3773 0.120 Uiso 1 1 calc R U . . .
C71 C 1.0756(2) 0.2425(2) 0.4845(2) 0.0670(16) Uani 1 1 d . . . . .
H71A H 1.0629 0.2742 0.4930 0.100 Uiso 1 1 calc R U . . .
H71B H 1.1145 0.2401 0.5020 0.100 Uiso 1 1 calc R U . . .
H71C H 1.0582 0.2150 0.4953 0.100 Uiso 1 1 calc R U . . .
C72 C 0.5407(3) 0.4483(4) 0.1524(3) 0.124(3) Uani 1 1 d . . . . .
H72A H 0.5363 0.4848 0.1520 0.149 Uiso 1 1 calc R U . . .
H72B H 0.5118 0.4339 0.1225 0.149 Uiso 1 1 calc R U . . .
C73 C 0.5953(5) 0.4343(5) 0.1522(5) 0.173(6) Uani 1 1 d . . . . .
H73A H 0.5933 0.4038 0.1319 0.207 Uiso 1 1 calc R U . . .
H73B H 0.6105 0.4615 0.1380 0.207 Uiso 1 1 calc R U . . .
C74 C 0.6266(4) 0.4262(4) 0.2051(6) 0.156(5) Uani 1 1 d . . . . .
H74A H 0.6389 0.4580 0.2233 0.188 Uiso 1 1 calc R U . . .
H74B H 0.6580 0.4049 0.2093 0.188 Uiso 1 1 calc R U . . .
C75 C 0.5886(3) 0.4014(3) 0.2228(4) 0.113(3) Uani 1 1 d . . . . .
H75A H 0.5846 0.3660 0.2124 0.135 Uiso 1 1 calc R U . . .
H75B H 0.6003 0.4033 0.2605 0.135 Uiso 1 1 calc R U . . .
C76 C 0.5790(4) 0.5551(3) 0.2808(3) 0.119(3) Uani 1 1 d . . . . .
H76A H 0.5475 0.5705 0.2543 0.143 Uiso 1 1 calc R U . . .
H76B H 0.6070 0.5494 0.2662 0.143 Uiso 1 1 calc R U . . .
C77 C 0.5991(5) 0.5866(3) 0.3257(4) 0.141(4) Uani 1 1 d . . . . .
H77A H 0.5702 0.6082 0.3282 0.169 Uiso 1 1 calc R U . . .
H77B H 0.6286 0.6079 0.3243 0.169 Uiso 1 1 calc R U . . .
C78 C 0.6037(5) 0.5031(4) 0.3467(4) 0.166(5) Uani 1 1 d . . . . .
H78A H 0.6354 0.4863 0.3439 0.199 Uiso 1 1 calc R U . . .
H78B H 0.5893 0.4821 0.3676 0.199 Uiso 1 1 calc R U . . .
C79 C 0.6186(4) 0.5522(4) 0.3703(3) 0.128(3) Uani 1 1 d . . . . .
H79A H 0.6579 0.5550 0.3880 0.154 Uiso 1 1 calc R U . . .
H79B H 0.6008 0.5590 0.3949 0.154 Uiso 1 1 calc R U . . .
C80 C 0.5233(2) 0.0436(3) 0.1406(2) 0.0756(18) Uani 1 1 d . . . . .
H80A H 0.5008 0.0735 0.1367 0.091 Uiso 1 1 calc R U . . .
H80B H 0.5011 0.0164 0.1197 0.091 Uiso 1 1 calc R U . . .
C81 C 0.5699(3) 0.0542(3) 0.1246(2) 0.0789(18) Uani 1 1 d . . . . .
H81A H 0.5606 0.0480 0.0876 0.095 Uiso 1 1 calc R U . . .
H81B H 0.5820 0.0891 0.1322 0.095 Uiso 1 1 calc R U . . .
C82 C 0.6119(3) 0.0190(3) 0.1558(3) 0.0821(19) Uani 1 1 d . . . . .
H82A H 0.6083 -0.0137 0.1386 0.099 Uiso 1 1 calc R U . . .
H82B H 0.6482 0.0323 0.1625 0.099 Uiso 1 1 calc R U . . .
C83 C 0.6008(3) 0.0150(4) 0.2035(3) 0.111(3) Uani 1 1 d . . . . .
H83A H 0.6066 -0.0196 0.2164 0.133 Uiso 1 1 calc R U . . .
H83B H 0.6252 0.0370 0.2300 0.133 Uiso 1 1 calc R U . . .
C84 C 0.5382(3) 0.1484(3) 0.2403(3) 0.095(2) Uani 1 1 d . . . . .
H84A H 0.5394 0.1404 0.2063 0.114 Uiso 1 1 calc R U . . .
H84B H 0.5742 0.1423 0.2664 0.114 Uiso 1 1 calc R U . . .
C85 C 0.5234(3) 0.2004(3) 0.2417(3) 0.092(2) Uani 1 1 d . . . . .
H85A H 0.5137 0.2157 0.2075 0.110 Uiso 1 1 calc R U . . .
H85B H 0.5536 0.2193 0.2661 0.110 Uiso 1 1 calc R U . . .
C86 C 0.4223(4) -0.0535(3) 0.1800(4) 0.152(4) Uani 1 1 d G U . . .
H86A H 0.4549 -0.0666 0.1757 0.182 Uiso 1 1 calc R U . . .
H86B H 0.4161 -0.0727 0.2074 0.182 Uiso 1 1 calc R U . . .
C87 C 0.3776(4) -0.0579(3) 0.1336(4) 0.218(6) Uani 1 1 d G U . . .
H87A H 0.3891 -0.0714 0.1064 0.262 Uiso 1 1 calc R U . . .
H87B H 0.3508 -0.0807 0.1382 0.262 Uiso 1 1 calc R U . . .
C88 C 0.3551(3) -0.0099(4) 0.1197(3) 0.211(6) Uani 1 1 d G U . . .
H88A H 0.3175 -0.0097 0.1177 0.254 Uiso 1 1 calc R U . . .
H88B H 0.3558 -0.0004 0.0859 0.254 Uiso 1 1 calc R U . . .
C89 C 0.3859(4) 0.0242(3) 0.1576(3) 0.142(3) Uani 1 1 d G U . . .
H89A H 0.4007 0.0509 0.1423 0.171 Uiso 1 1 calc R U . . .
H89B H 0.3641 0.0394 0.1756 0.171 Uiso 1 1 calc R U . . .
C90 C 0.7725(3) 1.0218(3) 0.4916(3) 0.103(3) Uani 1 1 d . . . . .
H90 H 0.7907 1.0492 0.4842 0.124 Uiso 1 1 calc R U . . .
C91 C 0.7410(5) 1.0298(5) 0.5188(4) 0.142(4) Uani 1 1 d . . . . .
H91 H 0.7381 1.0620 0.5314 0.170 Uiso 1 1 calc R U . . .
C92 C 0.7123(6) 0.9892(9) 0.5284(5) 0.183(8) Uani 1 1 d . . . . .
H92 H 0.6885 0.9937 0.5461 0.220 Uiso 1 1 calc R U . . .
C93 C 0.7204(6) 0.9422(7) 0.5107(5) 0.164(6) Uani 1 1 d . . . . .
H93 H 0.7021 0.9142 0.5170 0.196 Uiso 1 1 calc R U . . .
C94 C 0.7544(5) 0.9360(4) 0.4844(4) 0.140(4) Uani 1 1 d . . . . .
H94 H 0.7603 0.9039 0.4735 0.168 Uiso 1 1 calc R U . . .
C95 C 0.7794(3) 0.9762(4) 0.4743(3) 0.096(2) Uani 1 1 d . . . . .
C96 C 0.8131(4) 0.9678(4) 0.4433(4) 0.168(5) Uani 1 1 d . . . . .
H96A H 0.7908 0.9692 0.4069 0.253 Uiso 1 1 calc R U . . .
H96B H 0.8301 0.9350 0.4513 0.253 Uiso 1 1 calc R U . . .
H96C H 0.8409 0.9935 0.4512 0.253 Uiso 1 1 calc R U . . .
C55A C 0.7634(13) 0.0579(7) 0.3364(10) 0.137(12) Uani 0.5 1 d . . P . .
C57A C 0.9969(4) 0.2394(4) 0.4173(4) 0.0352(16) Uani 0.5 1 d . U P . .
N1 N 0.95980(14) 0.29672(14) 0.50240(13) 0.0390(9) Uani 1 1 d . . . . .
N2 N 0.96391(14) 0.20004(13) 0.51513(13) 0.0394(9) Uani 1 1 d . . . . .
N3 N 0.76368(13) 0.28035(13) 0.26103(13) 0.0365(9) Uani 1 1 d . . . . .
N4 N 0.76359(13) 0.18301(14) 0.25210(13) 0.0386(9) Uani 1 1 d . . . . .
N6 N 0.88308(14) 0.23299(15) 0.30828(15) 0.0480(10) Uani 1 1 d . . . . .
N7 N 0.82845(15) 0.22556(15) 0.36821(14) 0.0477(8) Uani 1 1 d . U . . .
N5 N 1.0099(4) 0.2451(4) 0.3899(4) 0.074(2) Uani 0.5 1 d . . P . .
N5A N 0.9704(4) 0.2381(4) 0.3711(4) 0.074(2) Uani 0.5 1 d . . P . .
Na1 Na 0.5000 0.45962(15) 0.2500 0.0996(13) Uani 1 2 d S T P . .
Na2 Na 0.5000 0.03113(16) 0.2500 0.0890(11) Uani 1 2 d S T P . .
O1 O 0.54029(18) 0.42727(19) 0.19930(19) 0.0969(15) Uani 1 1 d . . . . .
O2 O 0.5648(2) 0.5106(2) 0.2980(2) 0.1162(19) Uani 1 1 d . . . . .
O3 O 0.54647(16) 0.02925(18) 0.19276(16) 0.0847(13) Uani 1 1 d . . . . .
O4 O 0.4283(2) -0.0063(2) 0.19197(18) 0.1092(17) Uani 1 1 d G . . . .
O5 O 0.5000 0.1177(3) 0.2500 0.0865(19) Uani 1 2 d S T P . .


_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 C57 1.819(10) . ?
Al1 N1 1.862(4) . ?
Al1 N2 1.865(4) . ?
Al1 C59 2.015(5) . ?
Al1 C57A 2.141(10) . ?
Al2 N6 1.855(4) . ?
Al2 N3 1.860(4) . ?
Al2 N4 1.872(4) . ?
Al2 N7 1.934(4) . ?
C1 C2 1.349(6) . ?
C1 N1 1.432(5) . ?
C1 C3 1.490(6) . ?
C2 N2 1.432(5) . ?
C2 C4 1.501(6) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C10 1.412(6) . ?
C5 C6 1.413(6) . ?
C5 N1 1.434(6) . ?
C6 C7 1.388(7) . ?
C6 C11 1.519(7) . ?
C7 C8 1.382(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.365(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.403(7) . ?
C9 H9 0.9500 . ?
C10 C14 1.504(7) . ?
C11 C12 1.535(6) . ?
C11 C13 1.540(6) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.530(7) . ?
C14 C16 1.535(7) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.410(7) . ?
C17 C18 1.418(8) . ?
C17 N2 1.420(7) . ?
C18 C19 1.389(8) . ?
C18 C23 1.501(8) . ?
C19 C20 1.375(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(7) . ?
C21 H21 0.9500 . ?
C22 C26 1.526(7) . ?
C23 C25 1.484(8) . ?
C23 C24 1.527(8) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.536(7) . ?
C26 C27 1.537(7) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.343(6) . ?
C29 N3 1.434(5) . ?
C29 C31 1.508(6) . ?
C30 N4 1.436(5) . ?
C30 C32 1.516(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.411(6) . ?
C33 N3 1.423(6) . ?
C33 C38 1.424(6) . ?
C34 C35 1.390(7) . ?
C34 C39 1.507(6) . ?
C35 C36 1.382(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.372(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(7) . ?
C37 H37 0.9500 . ?
C38 C43 1.509(7) . ?
C39 C41 1.515(7) . ?
C39 C40 1.535(7) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.517(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.543(8) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.406(6) . ?
C45 C50 1.415(7) . ?
C45 N4 1.432(6) . ?
C46 C47 1.399(7) . ?
C46 C51 1.525(8) . ?
C47 C48 1.372(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.362(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.391(7) . ?
C49 H49 0.9500 . ?
C50 C54 1.518(7) . ?
C51 C52 1.524(8) . ?
C51 C53 1.533(8) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C56 1.466(10) . ?
C54 C55A 1.53(2) . ?
C54 C55 1.619(18) . ?
C55 C55A 0.83(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C57A 0.845(10) . ?
C57 N5A 0.985(11) . ?
C57 N5 1.431(13) . ?
C57 C58 1.481(10) . ?
C58 N6 1.388(6) . ?
C58 C59 1.429(7) . ?
C58 N5A 1.514(10) . ?
C59 N7 1.330(6) . ?
C60 N6 1.449(6) . ?
C60 C61 1.498(10) . ?
C60 C62 1.529(10) . ?
C60 C63 1.544(9) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 N7 1.496(6) . ?
C64 C65 1.519(6) . ?
C64 C67 1.520(6) . ?
C64 C66 1.547(6) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 N5 1.431(10) . ?
C68 C71 1.493(7) . ?
C68 C70 1.529(8) . ?
C68 C69 1.534(8) . ?
C68 C57A 1.663(11) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 O1 1.438(9) . ?
C72 C73 1.512(13) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.433(14) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.448(12) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 O1 1.406(8) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 O2 1.397(8) . ?
C76 C77 1.453(11) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C79 1.490(11) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 O2 1.400(10) . ?
C78 C79 1.467(12) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 O3 1.423(7) . ?
C80 C81 1.500(8) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.488(8) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.480(8) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 O3 1.428(7) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 O5 1.418(7) . ?
C84 C85 1.458(9) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C85 1.491(13) 2_655 ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.4200 . ?
C86 O4 1.308(9) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.4200 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.4200 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 O4 1.450(8) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.347(13) . ?
C90 C95 1.356(10) . ?
C90 H90 0.9500 . ?
C91 C92 1.417(18) . ?
C91 H91 0.9500 . ?
C92 C93 1.404(18) . ?
C92 H92 0.9500 . ?
C93 C94 1.376(16) . ?
C93 H93 0.9500 . ?
C94 C95 1.356(12) . ?
C94 H94 0.9500 . ?
C95 C96 1.483(12) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C57A N5 0.965(12) . ?
C57A N5A 1.233(14) . ?
N5 N5A 1.014(11) . ?
Na1 O2 2.240(6) . ?
Na1 O2 2.240(6) 2_655 ?
Na1 O1 2.252(5) 2_655 ?
Na1 O1 2.252(5) . ?
Na2 O4 2.257(6) . ?
Na2 O4 2.257(6) 2_655 ?
Na2 O5 2.331(8) . ?
Na2 O3 2.366(4) 2_655 ?
Na2 O3 2.366(4) . ?
O5 C84 1.418(7) 2_655 ?

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
C57 Al1 N1 121.2(3) . . ?
C57 Al1 N2 129.2(3) . . ?
N1 Al1 N2 89.50(17) . . ?
C57 Al1 C59 67.7(3) . . ?
N1 Al1 C59 129.01(19) . . ?
N2 Al1 C59 125.24(19) . . ?
C57 Al1 C57A 22.8(3) . . ?
N1 Al1 C57A 110.4(3) . . ?
N2 Al1 C57A 113.4(3) . . ?
C59 Al1 C57A 90.2(3) . . ?
N6 Al2 N3 121.88(18) . . ?
N6 Al2 N4 124.60(18) . . ?
N3 Al2 N4 89.70(16) . . ?
N6 Al2 N7 87.06(18) . . ?
N3 Al2 N7 116.96(17) . . ?
N4 Al2 N7 119.96(18) . . ?
C2 C1 N1 116.4(4) . . ?
C2 C1 C3 124.2(4) . . ?
N1 C1 C3 118.5(4) . . ?
C1 C2 N2 116.4(4) . . ?
C1 C2 C4 124.0(4) . . ?
N2 C2 C4 118.7(4) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 119.0(4) . . ?
C10 C5 N1 120.7(4) . . ?
C6 C5 N1 120.3(4) . . ?
C7 C6 C5 119.6(5) . . ?
C7 C6 C11 118.2(5) . . ?
C5 C6 C11 122.2(4) . . ?
C8 C7 C6 121.2(5) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C9 C8 C7 119.7(5) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 121.5(5) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C5 119.0(5) . . ?
C9 C10 C14 118.4(5) . . ?
C5 C10 C14 122.6(4) . . ?
C6 C11 C12 111.9(4) . . ?
C6 C11 C13 112.7(4) . . ?
C12 C11 C13 109.1(4) . . ?
C6 C11 H11 107.6 . . ?
C12 C11 H11 107.6 . . ?
C13 C11 H11 107.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 C15 110.7(4) . . ?
C10 C14 C16 112.8(5) . . ?
C15 C14 C16 110.0(5) . . ?
C10 C14 H14 107.7 . . ?
C15 C14 H14 107.7 . . ?
C16 C14 H14 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 119.1(6) . . ?
C22 C17 N2 121.8(5) . . ?
C18 C17 N2 119.1(5) . . ?
C19 C18 C17 119.2(6) . . ?
C19 C18 C23 119.1(6) . . ?
C17 C18 C23 121.5(6) . . ?
C20 C19 C18 121.8(6) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C21 118.8(5) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C20 C21 C22 122.0(5) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C21 C22 C17 119.0(5) . . ?
C21 C22 C26 117.4(5) . . ?
C17 C22 C26 123.6(5) . . ?
C25 C23 C18 115.2(5) . . ?
C25 C23 C24 103.4(5) . . ?
C18 C23 C24 108.6(5) . . ?
C25 C23 H23 109.8 . . ?
C18 C23 H23 109.8 . . ?
C24 C23 H23 109.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C28 111.9(4) . . ?
C22 C26 C27 112.0(4) . . ?
C28 C26 C27 108.9(4) . . ?
C22 C26 H26 108.0 . . ?
C28 C26 H26 108.0 . . ?
C27 C26 H26 108.0 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N3 116.8(4) . . ?
C30 C29 C31 124.4(4) . . ?
N3 C29 C31 117.5(4) . . ?
C29 C30 N4 116.6(4) . . ?
C29 C30 C32 124.4(4) . . ?
N4 C30 C32 117.6(4) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N3 120.3(4) . . ?
C34 C33 C38 118.2(4) . . ?
N3 C33 C38 121.5(4) . . ?
C35 C34 C33 119.6(4) . . ?
C35 C34 C39 118.6(4) . . ?
C33 C34 C39 121.7(4) . . ?
C36 C35 C34 121.8(5) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C37 C36 C35 119.0(5) . . ?
C37 C36 H36 120.5 . . ?
C35 C36 H36 120.5 . . ?
C36 C37 C38 121.7(5) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
C37 C38 C33 119.7(5) . . ?
C37 C38 C43 118.0(5) . . ?
C33 C38 C43 122.3(5) . . ?
C34 C39 C41 111.7(4) . . ?
C34 C39 C40 111.3(4) . . ?
C41 C39 C40 111.4(5) . . ?
C34 C39 H39 107.4 . . ?
C41 C39 H39 107.4 . . ?
C40 C39 H39 107.4 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C38 C43 C42 112.5(5) . . ?
C38 C43 C44 111.9(5) . . ?
C42 C43 C44 108.8(5) . . ?
C38 C43 H43 107.8 . . ?
C42 C43 H43 107.8 . . ?
C44 C43 H43 107.8 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C50 118.3(4) . . ?
C46 C45 N4 122.0(4) . . ?
C50 C45 N4 119.7(4) . . ?
C47 C46 C45 119.4(5) . . ?
C47 C46 C51 117.2(5) . . ?
C45 C46 C51 123.4(5) . . ?
C48 C47 C46 121.9(5) . . ?
C48 C47 H47 119.1 . . ?
C46 C47 H47 119.1 . . ?
C49 C48 C47 118.7(5) . . ?
C49 C48 H48 120.6 . . ?
C47 C48 H48 120.6 . . ?
C48 C49 C50 122.3(6) . . ?
C48 C49 H49 118.9 . . ?
C50 C49 H49 118.9 . . ?
C49 C50 C45 119.4(5) . . ?
C49 C50 C54 119.5(5) . . ?
C45 C50 C54 121.0(4) . . ?
C52 C51 C46 112.4(5) . . ?
C52 C51 C53 109.3(5) . . ?
C46 C51 C53 111.3(5) . . ?
C52 C51 H51 107.9 . . ?
C46 C51 H51 107.9 . . ?
C53 C51 H51 107.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C56 C54 C50 111.8(5) . . ?
C56 C54 C55A 93.6(13) . . ?
C50 C54 C55A 112.3(10) . . ?
C56 C54 C55 121.6(9) . . ?
C50 C54 C55 107.2(8) . . ?
C55A C54 C55 30.3(11) . . ?
C55A C55 C54 69(2) . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C57A C57 N5A 84.4(12) . . ?
C57A C57 N5 40.8(9) . . ?
N5A C57 N5 45.1(8) . . ?
C57A C57 C58 156.1(13) . . ?
N5A C57 C58 72.7(8) . . ?
N5 C57 C58 117.5(8) . . ?
C57A C57 Al1 100.6(10) . . ?
N5A C57 Al1 174.5(11) . . ?
N5 C57 Al1 140.2(8) . . ?
C58 C57 Al1 102.1(6) . . ?
N6 C58 C59 117.7(4) . . ?
N6 C58 C57 147.5(6) . . ?
C59 C58 C57 94.8(5) . . ?
N6 C58 N5A 109.3(6) . . ?
C59 C58 N5A 132.9(6) . . ?
C57 C58 N5A 38.4(5) . . ?
N7 C59 C58 113.8(4) . . ?
N7 C59 Al1 150.9(4) . . ?
C58 C59 Al1 95.3(3) . . ?
N6 C60 C61 112.1(5) . . ?
N6 C60 C62 111.2(6) . . ?
C61 C60 C62 119.7(6) . . ?
N6 C60 C63 104.3(4) . . ?
C61 C60 C63 104.5(7) . . ?
C62 C60 C63 103.1(7) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N7 C64 C65 111.7(4) . . ?
N7 C64 C67 107.7(4) . . ?
C65 C64 C67 109.2(4) . . ?
N7 C64 C66 109.7(4) . . ?
C65 C64 C66 108.6(4) . . ?
C67 C64 C66 109.9(4) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N5 C68 C71 125.7(6) . . ?
N5 C68 C70 103.9(6) . . ?
C71 C68 C70 109.8(5) . . ?
N5 C68 C69 97.9(6) . . ?
C71 C68 C69 109.6(4) . . ?
C70 C68 C69 108.5(5) . . ?
N5 C68 C57A 35.3(5) . . ?
C71 C68 C57A 91.5(5) . . ?
C70 C68 C57A 113.3(5) . . ?
C69 C68 C57A 122.5(5) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O1 C72 C73 103.6(7) . . ?
O1 C72 H72A 111.0 . . ?
C73 C72 H72A 111.0 . . ?
O1 C72 H72B 111.0 . . ?
C73 C72 H72B 111.0 . . ?
H72A C72 H72B 109.0 . . ?
C74 C73 C72 103.7(8) . . ?
C74 C73 H73A 111.0 . . ?
C72 C73 H73A 111.0 . . ?
C74 C73 H73B 111.0 . . ?
C72 C73 H73B 111.0 . . ?
H73A C73 H73B 109.0 . . ?
C73 C74 C75 101.9(9) . . ?
C73 C74 H74A 111.4 . . ?
C75 C74 H74A 111.4 . . ?
C73 C74 H74B 111.4 . . ?
C75 C74 H74B 111.4 . . ?
H74A C74 H74B 109.2 . . ?
O1 C75 C74 104.6(7) . . ?
O1 C75 H75A 110.8 . . ?
C74 C75 H75A 110.8 . . ?
O1 C75 H75B 110.8 . . ?
C74 C75 H75B 110.8 . . ?
H75A C75 H75B 108.9 . . ?
O2 C76 C77 105.1(7) . . ?
O2 C76 H76A 110.7 . . ?
C77 C76 H76A 110.7 . . ?
O2 C76 H76B 110.7 . . ?
C77 C76 H76B 110.7 . . ?
H76A C76 H76B 108.8 . . ?
C76 C77 C79 105.9(8) . . ?
C76 C77 H77A 110.6 . . ?
C79 C77 H77A 110.6 . . ?
C76 C77 H77B 110.6 . . ?
C79 C77 H77B 110.6 . . ?
H77A C77 H77B 108.7 . . ?
O2 C78 C79 107.2(8) . . ?
O2 C78 H78A 110.3 . . ?
C79 C78 H78A 110.3 . . ?
O2 C78 H78B 110.3 . . ?
C79 C78 H78B 110.3 . . ?
H78A C78 H78B 108.5 . . ?
C78 C79 C77 103.0(8) . . ?
C78 C79 H79A 111.2 . . ?
C77 C79 H79A 111.2 . . ?
C78 C79 H79B 111.2 . . ?
C77 C79 H79B 111.2 . . ?
H79A C79 H79B 109.1 . . ?
O3 C80 C81 105.2(5) . . ?
O3 C80 H80A 110.7 . . ?
C81 C80 H80A 110.7 . . ?
O3 C80 H80B 110.7 . . ?
C81 C80 H80B 110.7 . . ?
H80A C80 H80B 108.8 . . ?
C82 C81 C80 103.6(5) . . ?
C82 C81 H81A 111.0 . . ?
C80 C81 H81A 111.0 . . ?
C82 C81 H81B 111.0 . . ?
C80 C81 H81B 111.0 . . ?
H81A C81 H81B 109.0 . . ?
C83 C82 C81 102.8(5) . . ?
C83 C82 H82A 111.2 . . ?
C81 C82 H82A 111.2 . . ?
C83 C82 H82B 111.2 . . ?
C81 C82 H82B 111.2 . . ?
H82A C82 H82B 109.1 . . ?
O3 C83 C82 108.3(5) . . ?
O3 C83 H83A 110.0 . . ?
C82 C83 H83A 110.0 . . ?
O3 C83 H83B 110.0 . . ?
C82 C83 H83B 110.0 . . ?
H83A C83 H83B 108.4 . . ?
O5 C84 C85 109.3(6) . . ?
O5 C84 H84A 109.8 . . ?
C85 C84 H84A 109.8 . . ?
O5 C84 H84B 109.8 . . ?
C85 C84 H84B 109.8 . . ?
H84A C84 H84B 108.3 . . ?
C84 C85 C85 106.1(4) . 2_655 ?
C84 C85 H85A 110.5 . . ?
C85 C85 H85A 110.5 2_655 . ?
C84 C85 H85B 110.5 . . ?
C85 C85 H85B 110.5 2_655 . ?
H85A C85 H85B 108.7 . . ?
C87 C86 O4 107.5(4) . . ?
C87 C86 H86A 110.2 . . ?
O4 C86 H86A 110.2 . . ?
C87 C86 H86B 110.2 . . ?
O4 C86 H86B 110.2 . . ?
H86A C86 H86B 108.5 . . ?
C88 C87 C86 108.0 . . ?
C88 C87 H87A 110.1 . . ?
C86 C87 H87A 110.1 . . ?
C88 C87 H87B 110.1 . . ?
C86 C87 H87B 110.1 . . ?
H87A C87 H87B 108.4 . . ?
C87 C88 C89 108.0 . . ?
C87 C88 H88A 110.1 . . ?
C89 C88 H88A 110.1 . . ?
C87 C88 H88B 110.1 . . ?
C89 C88 H88B 110.1 . . ?
H88A C88 H88B 108.4 . . ?
O4 C89 C88 103.6(3) . . ?
O4 C89 H89A 111.0 . . ?
C88 C89 H89A 111.1 . . ?
O4 C89 H89B 111.1 . . ?
C88 C89 H89B 111.1 . . ?
H89A C89 H89B 109.0 . . ?
C91 C90 C95 123.0(11) . . ?
C91 C90 H90 118.5 . . ?
C95 C90 H90 118.5 . . ?
C90 C91 C92 118.6(13) . . ?
C90 C91 H91 120.7 . . ?
C92 C91 H91 120.7 . . ?
C93 C92 C91 117.7(16) . . ?
C93 C92 H92 121.2 . . ?
C91 C92 H92 121.2 . . ?
C94 C93 C92 121.0(16) . . ?
C94 C93 H93 119.5 . . ?
C92 C93 H93 119.5 . . ?
C95 C94 C93 119.4(13) . . ?
C95 C94 H94 120.3 . . ?
C93 C94 H94 120.3 . . ?
C94 C95 C90 120.2(10) . . ?
C94 C95 C96 117.0(11) . . ?
C90 C95 C96 122.7(10) . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C55 C55A C54 81(2) . . ?
C57 C57A N5 104.3(14) . . ?
C57 C57A N5A 52.6(9) . . ?
N5 C57A N5A 53.3(8) . . ?
C57 C57A C68 163.4(12) . . ?
N5 C57A C68 59.1(8) . . ?
N5A C57A C68 111.0(8) . . ?
C57 C57A Al1 56.6(9) . . ?
N5 C57A Al1 158.4(11) . . ?
N5A C57A Al1 109.2(8) . . ?
C68 C57A Al1 139.7(6) . . ?
C1 N1 C5 115.3(3) . . ?
C1 N1 Al1 106.6(3) . . ?
C5 N1 Al1 137.9(3) . . ?
C17 N2 C2 118.8(4) . . ?
C17 N2 Al1 133.7(3) . . ?
C2 N2 Al1 106.6(3) . . ?
C33 N3 C29 118.3(3) . . ?
C33 N3 Al2 136.2(3) . . ?
C29 N3 Al2 105.1(3) . . ?
C45 N4 C30 116.6(3) . . ?
C45 N4 Al2 138.2(3) . . ?
C30 N4 Al2 104.7(3) . . ?
C58 N6 C60 119.4(4) . . ?
C58 N6 Al2 109.6(3) . . ?
C60 N6 Al2 130.9(3) . . ?
C59 N7 C64 118.3(4) . . ?
C59 N7 Al2 111.5(3) . . ?
C64 N7 Al2 130.2(3) . . ?
C57A N5 N5A 77.1(11) . . ?
C57A N5 C68 85.6(10) . . ?
N5A N5 C68 157.7(13) . . ?
C57A N5 C57 34.9(7) . . ?
N5A N5 C57 43.5(7) . . ?
C68 N5 C57 120.5(9) . . ?
C57 N5A N5 91.4(12) . . ?
C57 N5A C57A 43.0(7) . . ?
N5 N5A C57A 49.7(8) . . ?
C57 N5A C58 69.0(8) . . ?
N5 N5A C58 159.5(13) . . ?
C57A N5A C58 111.7(9) . . ?
O2 Na1 O2 104.5(3) . 2_655 ?
O2 Na1 O1 107.52(19) . 2_655 ?
O2 Na1 O1 99.9(2) 2_655 2_655 ?
O2 Na1 O1 99.9(2) . . ?
O2 Na1 O1 107.52(19) 2_655 . ?
O1 Na1 O1 134.5(3) 2_655 . ?
O4 Na2 O4 126.9(4) . 2_655 ?
O4 Na2 O5 116.55(19) . . ?
O4 Na2 O5 116.55(19) 2_655 . ?
O4 Na2 O3 87.76(17) . 2_655 ?
O4 Na2 O3 91.15(18) 2_655 2_655 ?
O5 Na2 O3 91.22(16) . 2_655 ?
O4 Na2 O3 91.15(18) . . ?
O4 Na2 O3 87.76(17) 2_655 . ?
O5 Na2 O3 91.22(16) . . ?
O3 Na2 O3 177.6(3) 2_655 . ?
C75 O1 C72 108.3(6) . . ?
C75 O1 Na1 117.8(5) . . ?
C72 O1 Na1 126.3(5) . . ?
C76 O2 C78 105.1(7) . . ?
C76 O2 Na1 124.4(5) . . ?
C78 O2 Na1 129.8(5) . . ?
C80 O3 C83 108.6(5) . . ?
C80 O3 Na2 123.7(3) . . ?
C83 O3 Na2 127.6(4) . . ?
C89 O4 C86 112.7(6) . . ?
C89 O4 Na2 118.9(5) . . ?
C86 O4 Na2 127.7(5) . . ?
C84 O5 C84 108.8(8) . 2_655 ?
C84 O5 Na2 125.6(4) . . ?
C84 O5 Na2 125.6(4) 2_655 . ?

_refine_diff_density_max         1.328
_refine_diff_density_min         -1.300
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_mo_CWX_20180426_1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1897328'
loop_
_audit_author_name
_audit_author_address
'Yanxia Zhao'
;Nothwest university
China
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2019-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C98 H155 Al2 N7 Na O5'
_chemical_formula_weight         1588.23

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'
Al Al 0.0645 0.0514 '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'
Na Na 0.0362 0.0249 '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      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                   15.6041(9)
_cell_length_b                   18.0836(11)
_cell_length_c                   18.4143(12)
_cell_angle_alpha                76.535(2)
_cell_angle_beta                 71.288(2)
_cell_angle_gamma                85.598(2)
_cell_volume                     4786.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      25.27

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_F_000             1738
_exptl_transmission_factor_min   0.4297
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.088
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_reflns_number            63407
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.739
_diffrn_reflns_theta_max         25.358
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17473
_reflns_number_gt                10463
_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 SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_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)+(0.0200P)²+15.2587P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0043(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         17473
_refine_ls_number_parameters     1046
_refine_ls_number_restraints     686
_refine_ls_R_factor_all          0.1552
_refine_ls_R_factor_gt           0.1000
_refine_ls_wR_factor_ref         0.2376
_refine_ls_wR_factor_gt          0.2081
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al -0.04883(8) 0.74892(8) 0.75936(7) 0.0381(3) Uani 1 1 d . U . . .
Al2 Al 0.25885(8) 0.78741(7) 0.73817(7) 0.0355(3) Uani 1 1 d . U . . .
C1 C -0.1822(3) 0.6640(3) 0.7668(2) 0.0394(10) Uani 1 1 d . U . . .
C2 C -0.2189(3) 0.7042(3) 0.8222(2) 0.0396(10) Uani 1 1 d . U . . .
C3 C -0.2364(3) 0.6318(3) 0.7271(3) 0.0512(12) Uani 1 1 d . U . . .
H3A H -0.3004 0.6301 0.7585 0.077 Uiso 1 1 calc R U . . .
H3B H -0.2150 0.5803 0.7221 0.077 Uiso 1 1 calc R U . . .
H3C H -0.2290 0.6641 0.6747 0.077 Uiso 1 1 calc R U . . .
C4 C -0.3184(3) 0.7216(3) 0.8532(3) 0.0480(11) Uani 1 1 d . U . . .
H4A H -0.3340 0.7658 0.8173 0.072 Uiso 1 1 calc R U . . .
H4B H -0.3321 0.7327 0.9053 0.072 Uiso 1 1 calc R U . . .
H4C H -0.3538 0.6776 0.8569 0.072 Uiso 1 1 calc R U . . .
C5 C -0.0473(3) 0.6041(3) 0.6964(2) 0.0398(10) Uani 1 1 d . U . . .
C6 C -0.0502(3) 0.5286(3) 0.7407(3) 0.0426(10) Uani 1 1 d . U . . .
C7 C -0.0175(3) 0.4698(3) 0.7013(3) 0.0519(12) Uani 1 1 d . U . . .
H7 H -0.0203 0.4189 0.7308 0.062 Uiso 1 1 calc R U . . .
C8 C 0.0186(3) 0.4841(3) 0.6204(3) 0.0558(13) Uani 1 1 d . U . . .
H8 H 0.0407 0.4435 0.5946 0.067 Uiso 1 1 calc R U . . .
C9 C 0.0222(3) 0.5569(3) 0.5782(3) 0.0560(13) Uani 1 1 d . U . . .
H9 H 0.0475 0.5666 0.5226 0.067 Uiso 1 1 calc R U . . .
C10 C -0.0105(3) 0.6178(3) 0.6143(3) 0.0462(11) Uani 1 1 d . U . . .
C11 C -0.0869(3) 0.5081(3) 0.8300(3) 0.0435(11) Uani 1 1 d . U . . .
H11 H -0.0903 0.5560 0.8492 0.052 Uiso 1 1 calc R U . . .
C12 C -0.0246(3) 0.4526(3) 0.8661(3) 0.0514(12) Uani 1 1 d . U . . .
H12A H -0.0286 0.4022 0.8563 0.077 Uiso 1 1 calc R U . . .
H12B H -0.0434 0.4493 0.9229 0.077 Uiso 1 1 calc R U . . .
H12C H 0.0379 0.4708 0.8423 0.077 Uiso 1 1 calc R U . . .
C13 C -0.1825(3) 0.4745(3) 0.8598(3) 0.0600(14) Uani 1 1 d . U . . .
H13A H -0.2239 0.5119 0.8411 0.090 Uiso 1 1 calc R U . . .
H13B H -0.2031 0.4616 0.9174 0.090 Uiso 1 1 calc R U . . .
H13C H -0.1817 0.4285 0.8400 0.090 Uiso 1 1 calc R U . . .
C14 C -0.0074(3) 0.6967(3) 0.5626(3) 0.0530(12) Uani 1 1 d . U . . .
H14 H -0.0354 0.7323 0.5979 0.064 Uiso 1 1 calc R U . . .
C15 C -0.0654(4) 0.7002(3) 0.5078(3) 0.0759(17) Uani 1 1 d . U . . .
H15A H -0.0404 0.6652 0.4727 0.114 Uiso 1 1 calc R U . . .
H15B H -0.0649 0.7521 0.4764 0.114 Uiso 1 1 calc R U . . .
H15C H -0.1277 0.6855 0.5394 0.114 Uiso 1 1 calc R U . . .
C16 C 0.0883(4) 0.7242(4) 0.5164(3) 0.0742(17) Uani 1 1 d . U . . .
H16A H 0.1216 0.7259 0.5530 0.111 Uiso 1 1 calc R U . . .
H16B H 0.0863 0.7752 0.4839 0.111 Uiso 1 1 calc R U . . .
H16C H 0.1188 0.6893 0.4826 0.111 Uiso 1 1 calc R U . . .
C17 C -0.1846(3) 0.7597(3) 0.9190(2) 0.0378(10) Uani 1 1 d . U . . .
C18 C -0.1833(3) 0.8354(3) 0.9276(3) 0.0480(11) Uani 1 1 d . U . . .
C19 C -0.2044(4) 0.8492(3) 1.0021(3) 0.0637(14) Uani 1 1 d . U . . .
H19 H -0.2017 0.8998 1.0076 0.076 Uiso 1 1 calc R U . . .
C20 C -0.2291(4) 0.7921(3) 1.0684(3) 0.0687(16) Uani 1 1 d . U . . .
H20 H -0.2425 0.8029 1.1190 0.082 Uiso 1 1 calc R U . . .
C21 C -0.2341(3) 0.7192(3) 1.0605(3) 0.0573(13) Uani 1 1 d . U . . .
H21 H -0.2535 0.6799 1.1065 0.069 Uiso 1 1 calc R U . . .
C22 C -0.2117(3) 0.7009(3) 0.9875(2) 0.0428(11) Uani 1 1 d . U . . .
C23 C -0.1666(3) 0.9021(3) 0.8575(3) 0.0541(12) Uani 1 1 d . U . . .
H23 H -0.1423 0.8813 0.8090 0.065 Uiso 1 1 calc R U . . .
C24 C -0.2536(5) 0.9419(5) 0.8552(4) 0.121(3) Uani 1 1 d . U . . .
H24A H -0.2788 0.9636 0.9018 0.182 Uiso 1 1 calc R U . . .
H24B H -0.2966 0.9056 0.8545 0.182 Uiso 1 1 calc R U . . .
H24C H -0.2423 0.9828 0.8077 0.182 Uiso 1 1 calc R U . . .
C25 C -0.1011(9) 0.9573(6) 0.8546(7) 0.221(6) Uani 1 1 d . U . . .
H25A H -0.1033 1.0034 0.8149 0.331 Uiso 1 1 calc R U . . .
H25B H -0.0401 0.9353 0.8410 0.331 Uiso 1 1 calc R U . . .
H25C H -0.1159 0.9701 0.9061 0.331 Uiso 1 1 calc R U . . .
C26 C -0.2155(3) 0.6180(3) 0.9858(3) 0.0469(11) Uani 1 1 d . U . . .
H26 H -0.1963 0.6138 0.9296 0.056 Uiso 1 1 calc R U . . .
C27 C -0.1514(3) 0.5695(3) 1.0251(3) 0.0552(13) Uani 1 1 d . U . . .
H27A H -0.0899 0.5898 1.0000 0.083 Uiso 1 1 calc R U . . .
H27B H -0.1523 0.5170 1.0197 0.083 Uiso 1 1 calc R U . . .
H27C H -0.1709 0.5706 1.0810 0.083 Uiso 1 1 calc R U . . .
C28 C -0.3106(3) 0.5850(4) 1.0259(4) 0.0772(18) Uani 1 1 d . U . . .
H28A H -0.3303 0.5875 1.0815 0.116 Uiso 1 1 calc R U . . .
H28B H -0.3101 0.5318 1.0219 0.116 Uiso 1 1 calc R U . . .
H28C H -0.3524 0.6143 1.0002 0.116 Uiso 1 1 calc R U . . .
C29 C 0.4039(3) 0.7182(2) 0.7669(2) 0.0337(9) Uani 1 1 d . U . . .
C30 C 0.3844(3) 0.7723(2) 0.8087(2) 0.0354(9) Uani 1 1 d . U . . .
C31 C 0.4542(3) 0.6454(3) 0.7875(3) 0.0478(11) Uani 1 1 d . U . . .
H31A H 0.4919 0.6532 0.8186 0.072 Uiso 1 1 calc R U . . .
H31B H 0.4926 0.6311 0.7392 0.072 Uiso 1 1 calc R U . . .
H31C H 0.4106 0.6047 0.8182 0.072 Uiso 1 1 calc R U . . .
C32 C 0.4104(3) 0.7677(3) 0.8820(3) 0.0508(12) Uani 1 1 d . U . . .
H32A H 0.3627 0.7414 0.9281 0.076 Uiso 1 1 calc R U . . .
H32B H 0.4179 0.8191 0.8877 0.076 Uiso 1 1 calc R U . . .
H32C H 0.4674 0.7395 0.8778 0.076 Uiso 1 1 calc R U . . .
C33 C 0.4007(3) 0.6857(3) 0.6471(2) 0.0393(10) Uani 1 1 d . U . . .
C34 C 0.3609(3) 0.6216(3) 0.6402(3) 0.0418(10) Uani 1 1 d . U . . .
C35 C 0.4057(3) 0.5839(3) 0.5807(3) 0.0580(13) Uani 1 1 d . U . . .
H35 H 0.3778 0.5411 0.5761 0.070 Uiso 1 1 calc R U . . .
C36 C 0.4888(4) 0.6067(4) 0.5287(3) 0.0708(16) Uani 1 1 d . U . . .
H36 H 0.5185 0.5801 0.4886 0.085 Uiso 1 1 calc R U . . .
C37 C 0.5283(4) 0.6689(4) 0.5355(3) 0.0695(16) Uani 1 1 d . U . . .
H37 H 0.5866 0.6841 0.5001 0.083 Uiso 1 1 calc R U . . .
C38 C 0.4863(3) 0.7104(3) 0.5923(3) 0.0507(12) Uani 1 1 d . U . . .
C39 C 0.2711(3) 0.5913(3) 0.6966(3) 0.0464(11) Uani 1 1 d . U . . .
H39 H 0.2542 0.6199 0.7396 0.056 Uiso 1 1 calc R U . . .
C40 C 0.2767(5) 0.5078(3) 0.7344(4) 0.106(3) Uani 1 1 d . U . . .
H40A H 0.2205 0.4925 0.7772 0.159 Uiso 1 1 calc R U . . .
H40B H 0.3278 0.4997 0.7553 0.159 Uiso 1 1 calc R U . . .
H40C H 0.2854 0.4774 0.6949 0.159 Uiso 1 1 calc R U . . .
C41 C 0.1986(4) 0.6063(5) 0.6576(4) 0.103(3) Uani 1 1 d . U . . .
H41A H 0.1935 0.6612 0.6381 0.154 Uiso 1 1 calc R U . . .
H41B H 0.1407 0.5867 0.6957 0.154 Uiso 1 1 calc R U . . .
H41C H 0.2143 0.5808 0.6135 0.154 Uiso 1 1 calc R U . . .
C42 C 0.5349(3) 0.7794(3) 0.5931(3) 0.0598(14) Uani 1 1 d . U . . .
H42 H 0.4916 0.8075 0.6305 0.072 Uiso 1 1 calc R U . . .
C43 C 0.5640(5) 0.8334(4) 0.5117(3) 0.098(2) Uani 1 1 d . U . . .
H43A H 0.6079 0.8077 0.4742 0.147 Uiso 1 1 calc R U . . .
H43B H 0.5917 0.8789 0.5149 0.147 Uiso 1 1 calc R U . . .
H43C H 0.5109 0.8482 0.4942 0.147 Uiso 1 1 calc R U . . .
C44 C 0.6169(4) 0.7578(4) 0.6214(4) 0.085(2) Uani 1 1 d . U . . .
H44A H 0.5971 0.7293 0.6761 0.127 Uiso 1 1 calc R U . . .
H44B H 0.6483 0.8041 0.6177 0.127 Uiso 1 1 calc R U . . .
H44C H 0.6580 0.7263 0.5885 0.127 Uiso 1 1 calc R U . . .
C45 C 0.3253(3) 0.9000(3) 0.8110(3) 0.0534(13) Uani 1 1 d . U . . .
C46 C 0.4045(3) 0.9444(3) 0.7773(3) 0.0549(13) Uani 1 1 d . U . . .
C47 C 0.4080(4) 1.0118(3) 0.8003(4) 0.087(2) Uani 1 1 d . U . . .
H47 H 0.4618 1.0411 0.7779 0.105 Uiso 1 1 calc R U . . .
C48 C 0.3360(5) 1.0370(5) 0.8541(6) 0.135(3) Uani 1 1 d . U . . .
H48 H 0.3398 1.0830 0.8695 0.162 Uiso 1 1 calc R U . . .
C49 C 0.2579(5) 0.9943(5) 0.8855(6) 0.145(3) Uani 1 1 d . U . . .
H49 H 0.2069 1.0121 0.9218 0.174 Uiso 1 1 calc R U . . .
C50 C 0.2517(4) 0.9262(4) 0.8656(5) 0.099(2) Uani 1 1 d . U . . .
C51 C 0.4889(4) 0.9227(3) 0.7190(3) 0.0617(14) Uani 1 1 d . U . . .
H51 H 0.4765 0.8747 0.7061 0.074 Uiso 1 1 calc R U . . .
C52 C 0.5195(5) 0.9824(4) 0.6427(4) 0.116(3) Uani 1 1 d . U . . .
H52A H 0.4690 0.9956 0.6213 0.173 Uiso 1 1 calc R U . . .
H52B H 0.5697 0.9621 0.6047 0.173 Uiso 1 1 calc R U . . .
H52C H 0.5395 1.0280 0.6528 0.173 Uiso 1 1 calc R U . . .
C53 C 0.5668(4) 0.9076(4) 0.7527(5) 0.098(2) Uani 1 1 d . U . . .
H53A H 0.5851 0.9554 0.7600 0.147 Uiso 1 1 calc R U . . .
H53B H 0.6180 0.8865 0.7165 0.147 Uiso 1 1 calc R U . . .
H53C H 0.5478 0.8713 0.8035 0.147 Uiso 1 1 calc R U . . .
C54 C 0.1673(4) 0.8787(4) 0.9117(6) 0.115(3) Uani 1 1 d D U . . .
H54 H 0.1561 0.8427 0.8819 0.138 Uiso 1 1 calc R U . . .
C55 C 0.0885(5) 0.9168(5) 0.9452(6) 0.131(3) Uani 1 1 d D U . . .
H55A H 0.1015 0.9495 0.9760 0.196 Uiso 1 1 calc R U . . .
H55B H 0.0420 0.8797 0.9795 0.196 Uiso 1 1 calc R U . . .
H55C H 0.0668 0.9481 0.9034 0.196 Uiso 1 1 calc R U . . .
C56 C 0.1725(8) 0.8335(7) 1.0003(6) 0.187(5) Uani 1 1 d D U . . .
H56A H 0.1809 0.8707 1.0286 0.281 Uiso 1 1 calc R U . . .
H56B H 0.2235 0.7978 0.9942 0.281 Uiso 1 1 calc R U . . .
H56C H 0.1161 0.8055 1.0301 0.281 Uiso 1 1 calc R U . . .
C57 C 0.0513(3) 0.8636(3) 0.6512(3) 0.0558(13) Uani 1 1 d . U . . .
C58 C 0.1135(3) 0.8254(3) 0.6897(3) 0.0441(11) Uani 1 1 d . U . . .
C59 C 0.0801(3) 0.7671(3) 0.7574(3) 0.0405(10) Uani 1 1 d . U . . .
C60 C -0.1030(4) 0.9709(3) 0.6460(3) 0.0648(15) Uani 1 1 d . U . . .
H60A H -0.1316 0.9673 0.7024 0.097 Uiso 1 1 calc R U . . .
H60B H -0.1410 1.0016 0.6170 0.097 Uiso 1 1 calc R U . . .
H60C H -0.0434 0.9948 0.6292 0.097 Uiso 1 1 calc R U . . .
C61 C -0.1820(4) 0.8511(3) 0.6605(3) 0.0721(17) Uani 1 1 d . U . . .
H61A H -0.1755 0.8020 0.6453 0.108 Uiso 1 1 calc R U . . .
H61B H -0.2256 0.8827 0.6387 0.108 Uiso 1 1 calc R U . . .
H61C H -0.2036 0.8428 0.7179 0.108 Uiso 1 1 calc R U . . .
C62 C -0.0558(4) 0.8981(3) 0.5400(3) 0.0630(14) Uani 1 1 d . U . . .
H62A H 0.0054 0.9194 0.5197 0.094 Uiso 1 1 calc R U . . .
H62B H -0.0956 0.9319 0.5153 0.094 Uiso 1 1 calc R U . . .
H62C H -0.0542 0.8479 0.5281 0.094 Uiso 1 1 calc R U . . .
C63 C -0.0917(3) 0.8906(3) 0.6291(3) 0.0517(12) Uani 1 1 d . U . . .
C64 C 0.2460(4) 0.9061(4) 0.5993(4) 0.088(2) Uani 1 1 d . U . . .
C65 C 0.2403(5) 0.8905(5) 0.5237(4) 0.112(3) Uani 1 1 d . U . . .
H65A H 0.2695 0.8417 0.5161 0.168 Uiso 1 1 calc R U . . .
H65B H 0.2710 0.9312 0.4794 0.168 Uiso 1 1 calc R U . . .
H65C H 0.1766 0.8885 0.5266 0.168 Uiso 1 1 calc R U . . .
C66 C 0.2083(6) 0.9842(4) 0.6103(5) 0.133(3) Uani 1 1 d . U . . .
H66A H 0.1422 0.9836 0.6241 0.200 Uiso 1 1 calc R U . . .
H66B H 0.2332 1.0220 0.5613 0.200 Uiso 1 1 calc R U . . .
H66C H 0.2252 0.9975 0.6525 0.200 Uiso 1 1 calc R U . . .
C67 C 0.3469(5) 0.9065(5) 0.5913(5) 0.157(4) Uani 1 1 d . U . . .
H67A H 0.3539 0.9160 0.6394 0.236 Uiso 1 1 calc R U . . .
H67B H 0.3776 0.9466 0.5463 0.236 Uiso 1 1 calc R U . . .
H67C H 0.3738 0.8571 0.5831 0.236 Uiso 1 1 calc R U . . .
C68 C 0.1127(3) 0.6839(2) 0.8716(3) 0.0402(10) Uani 1 1 d . U . . .
C69 C 0.0767(3) 0.6125(3) 0.8618(3) 0.0501(12) Uani 1 1 d . U . . .
H69A H 0.0260 0.6258 0.8407 0.075 Uiso 1 1 calc R U . . .
H69B H 0.0561 0.5769 0.9129 0.075 Uiso 1 1 calc R U . . .
H69C H 0.1249 0.5887 0.8254 0.075 Uiso 1 1 calc R U . . .
C70 C 0.0381(3) 0.7175(3) 0.9325(3) 0.0496(12) Uani 1 1 d . U . . .
H70A H 0.0592 0.7653 0.9372 0.074 Uiso 1 1 calc R U . . .
H70B H 0.0235 0.6815 0.9836 0.074 Uiso 1 1 calc R U . . .
H70C H -0.0161 0.7272 0.9158 0.074 Uiso 1 1 calc R U . . .
C71 C 0.1947(3) 0.6640(3) 0.9012(3) 0.0465(11) Uani 1 1 d . U . . .
H71A H 0.2419 0.6410 0.8634 0.070 Uiso 1 1 calc R U . . .
H71B H 0.1764 0.6280 0.9522 0.070 Uiso 1 1 calc R U . . .
H71C H 0.2181 0.7104 0.9069 0.070 Uiso 1 1 calc R U . . .
C72 C 0.3863(8) 0.8690(6) 0.1020(6) 0.166(4) Uani 1 1 d . U . . .
H72A H 0.3296 0.8516 0.0983 0.200 Uiso 1 1 calc R U . . .
H72B H 0.3702 0.9088 0.1332 0.200 Uiso 1 1 calc R U . . .
C73 C 0.4405(9) 0.9003(7) 0.0284(7) 0.165(4) Uani 1 1 d . U . . .
H73A H 0.4510 0.9549 0.0233 0.198 Uiso 1 1 calc R U . . .
H73B H 0.4123 0.8957 -0.0115 0.198 Uiso 1 1 calc R U . . .
C74 C 0.5237(7) 0.8587(6) 0.0181(6) 0.148(4) Uani 1 1 d . U . . .
H74A H 0.5757 0.8940 -0.0006 0.178 Uiso 1 1 calc R U . . .
H74B H 0.5311 0.8273 -0.0210 0.178 Uiso 1 1 calc R U . . .
C75 C 0.5186(6) 0.8068(5) 0.1006(5) 0.124(3) Uani 1 1 d . U . . .
H75A H 0.5395 0.7544 0.0963 0.149 Uiso 1 1 calc R U . . .
H75B H 0.5548 0.8279 0.1264 0.149 Uiso 1 1 calc R U . . .
C76 C 0.3915(6) 0.6503(4) 0.0850(4) 0.108(2) Uani 1 1 d . U . . .
H76A H 0.4243 0.6987 0.0575 0.130 Uiso 1 1 calc R U . . .
H76B H 0.3271 0.6588 0.0880 0.130 Uiso 1 1 calc R U . . .
C77 C 0.4295(4) 0.5917(3) 0.0415(3) 0.0683(15) Uani 1 1 d . U . . .
H77A H 0.4883 0.6082 0.0014 0.082 Uiso 1 1 calc R U . . .
H77B H 0.3878 0.5800 0.0149 0.082 Uiso 1 1 calc R U . . .
C78 C 0.4415(4) 0.5238(3) 0.1016(3) 0.0691(15) Uani 1 1 d . U . . .
H78A H 0.3956 0.4846 0.1121 0.083 Uiso 1 1 calc R U . . .
H78B H 0.5025 0.5014 0.0837 0.083 Uiso 1 1 calc R U . . .
C79 C 0.4301(5) 0.5529(4) 0.1725(4) 0.0807(18) Uani 1 1 d . U . . .
H79A H 0.3863 0.5208 0.2185 0.097 Uiso 1 1 calc R U . . .
H79B H 0.4887 0.5510 0.1831 0.097 Uiso 1 1 calc R U . . .
C80 C 0.5546(6) 0.6667(6) 0.2737(6) 0.126(3) Uani 1 1 d . U . . .
H80A H 0.5422 0.6125 0.3000 0.152 Uiso 1 1 calc R U . . .
H80B H 0.5763 0.6713 0.2160 0.152 Uiso 1 1 calc R U . . .
C81 C 0.6144(9) 0.6944(8) 0.2970(8) 0.196(5) Uani 1 1 d . U . . .
H81A H 0.6748 0.6964 0.2569 0.235 Uiso 1 1 calc R U . . .
H81B H 0.6186 0.6613 0.3468 0.235 Uiso 1 1 calc R U . . .
C82 C 0.5844(8) 0.7741(7) 0.3090(7) 0.171(4) Uani 1 1 d . U . . .
H82A H 0.6040 0.7859 0.3511 0.205 Uiso 1 1 calc R U . . .
H82B H 0.6097 0.8128 0.2599 0.205 Uiso 1 1 calc R U . . .
C83 C 0.4844(7) 0.7719(5) 0.3316(5) 0.131(3) Uani 1 1 d . U . . .
H83A H 0.4562 0.7589 0.3894 0.157 Uiso 1 1 calc R U . . .
H83B H 0.4592 0.8207 0.3094 0.157 Uiso 1 1 calc R U . . .
C84 C 0.3291(6) 0.5774(5) 0.4146(5) 0.133(3) Uani 1 1 d . U . . .
H84A H 0.3202 0.6167 0.4458 0.159 Uiso 1 1 calc R U . . .
H84B H 0.3946 0.5659 0.3963 0.159 Uiso 1 1 calc R U . . .
C85 C 0.2798(6) 0.5092(4) 0.4631(4) 0.105(2) Uani 1 1 d . U . . .
H85A H 0.3211 0.4695 0.4799 0.126 Uiso 1 1 calc R U . . .
H85B H 0.2329 0.5203 0.5102 0.126 Uiso 1 1 calc R U . . .
C86 C 0.2391(6) 0.4854(4) 0.4117(4) 0.105(2) Uani 1 1 d . U . . .
H86A H 0.1802 0.4602 0.4420 0.126 Uiso 1 1 calc R U . . .
H86B H 0.2794 0.4501 0.3823 0.126 Uiso 1 1 calc R U . . .
C87 C 0.2268(4) 0.5580(4) 0.3573(4) 0.0795(18) Uani 1 1 d . U . . .
H87A H 0.2297 0.5487 0.3057 0.095 Uiso 1 1 calc R U . . .
H87B H 0.1677 0.5816 0.3797 0.095 Uiso 1 1 calc R U . . .
C88 C 0.1837(8) 0.8239(7) 0.2941(7) 0.174(4) Uani 1 1 d . U . . .
H88A H 0.2135 0.8737 0.2671 0.209 Uiso 1 1 calc R U . . .
H88B H 0.1858 0.8096 0.3487 0.209 Uiso 1 1 calc R U . . .
C89 C 0.0848(8) 0.8214(8) 0.2892(8) 0.175(4) Uani 1 1 d . U . . .
H89 H 0.0335 0.8534 0.3140 0.210 Uiso 1 1 calc R U . . .
C90 C 0.104(2) 0.8038(19) 0.200(2) 0.236(13) Uani 0.5 1 d . U P . .
H90 H 0.0758 0.8192 0.1574 0.283 Uiso 0.5 1 calc R U P . .
C91 C 0.1561(10) 0.7340(8) 0.2301(9) 0.191(5) Uani 1 1 d . U . . .
H91 H 0.1652 0.6871 0.2086 0.229 Uiso 1 1 calc R U . . .
C92 C 0.8600(4) 0.8062(4) 0.2471(5) 0.146(4) Uani 1 1 d G U . . .
C93 C 0.8756(4) 0.7397(6) 0.2192(3) 0.136(3) Uani 1 1 d G U . . .
H93 H 0.9023 0.7420 0.1645 0.164 Uiso 1 1 calc R U . . .
C94 C 0.8520(5) 0.6698(4) 0.2712(6) 0.158(4) Uani 1 1 d G U . . .
H94 H 0.8627 0.6243 0.2522 0.189 Uiso 1 1 calc R U . . .
C95 C 0.8129(5) 0.6664(4) 0.3512(5) 0.155(4) Uani 1 1 d G U . . .
H95 H 0.7968 0.6187 0.3868 0.186 Uiso 1 1 calc R U . . .
C96 C 0.7973(4) 0.7329(5) 0.3791(3) 0.136(3) Uani 1 1 d G U . . .
H96 H 0.7705 0.7306 0.4338 0.164 Uiso 1 1 calc R U . . .
C97 C 0.8208(4) 0.8028(4) 0.3270(5) 0.126(3) Uani 1 1 d G U . . .
H97 H 0.8101 0.8483 0.3461 0.151 Uiso 1 1 calc R U . . .
C98 C 0.8937(13) 0.8659(11) 0.1867(12) 0.345(11) Uani 1 1 d . U . . .
H98A H 0.9345 0.8473 0.1419 0.518 Uiso 1 1 calc R U . . .
H98B H 0.9271 0.8992 0.2032 0.518 Uiso 1 1 calc R U . . .
H98C H 0.8439 0.8945 0.1715 0.518 Uiso 1 1 calc R U . . .
C90A C 0.0764(13) 0.7481(10) 0.2887(10) 0.113(5) Uani 0.5 1 d . U P . .
H90A H 0.0218 0.7148 0.3156 0.136 Uiso 0.5 1 calc R U P . .
N1 N -0.0859(2) 0.6648(2) 0.7348(2) 0.0382(8) Uani 1 1 d . U . . .
N2 N -0.1571(2) 0.7446(2) 0.84213(19) 0.0368(8) Uani 1 1 d . U . . .
N3 N 0.3575(2) 0.72285(19) 0.71045(19) 0.0345(8) Uani 1 1 d . U . . .
N4 N 0.3196(2) 0.82835(19) 0.7924(2) 0.0372(8) Uani 1 1 d . U . . .
N5 N -0.0330(3) 0.8405(2) 0.6739(2) 0.0553(11) Uani 1 1 d . U . . .
N6 N 0.2055(2) 0.8456(2) 0.6684(2) 0.0529(10) Uani 1 1 d . U . . .
N7 N 0.1418(2) 0.73996(19) 0.7953(2) 0.0365(8) Uani 1 1 d . U . . .
Na1 Na 0.35782(14) 0.70884(12) 0.24697(12) 0.0665(6) Uani 1 1 d . U . . .
O1 O 0.4256(3) 0.8086(3) 0.1412(3) 0.0916(14) Uani 1 1 d . U . . .
O2 O 0.3984(3) 0.6282(2) 0.1609(2) 0.0870(13) Uani 1 1 d . U . . .
O3 O 0.4741(3) 0.7131(3) 0.2966(3) 0.1014(15) Uani 1 1 d . U . . .
O4 O 0.2981(3) 0.6049(3) 0.3494(2) 0.0837(13) Uani 1 1 d . U . . .
O5 O 0.2208(4) 0.7630(4) 0.2491(4) 0.136(2) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 N1 1.865(4) . ?
Al1 N2 1.869(3) . ?
Al1 N5 1.970(4) . ?
Al1 C59 2.051(4) . ?
Al2 N6 1.837(4) . ?
Al2 N3 1.868(3) . ?
Al2 N4 1.872(4) . ?
Al2 N7 1.941(3) . ?
C1 C2 1.343(6) . ?
C1 N1 1.427(5) . ?
C1 C3 1.504(6) . ?
C2 N2 1.435(5) . ?
C2 C4 1.508(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C10 1.402(6) . ?
C5 C6 1.413(6) . ?
C5 N1 1.433(5) . ?
C6 C7 1.400(6) . ?
C6 C11 1.521(6) . ?
C7 C8 1.380(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.359(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.399(6) . ?
C9 H9 0.9500 . ?
C10 C14 1.515(7) . ?
C11 C12 1.532(6) . ?
C11 C13 1.534(6) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.518(7) . ?
C14 C15 1.546(7) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.415(6) . ?
C17 C18 1.416(6) . ?
C17 N2 1.427(5) . ?
C18 C19 1.382(6) . ?
C18 C23 1.515(7) . ?
C19 C20 1.369(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.371(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(6) . ?
C21 H21 0.9500 . ?
C22 C26 1.514(6) . ?
C23 C25 1.464(9) . ?
C23 C24 1.494(7) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.526(6) . ?
C26 C28 1.527(6) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.341(6) . ?
C29 N3 1.431(5) . ?
C29 C31 1.514(6) . ?
C30 N4 1.426(5) . ?
C30 C32 1.512(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.405(6) . ?
C33 C38 1.421(6) . ?
C33 N3 1.434(5) . ?
C34 C35 1.392(6) . ?
C34 C39 1.504(6) . ?
C35 C36 1.366(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.371(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(7) . ?
C37 H37 0.9500 . ?
C38 C42 1.514(7) . ?
C39 C41 1.501(7) . ?
C39 C40 1.517(7) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C44 1.521(8) . ?
C42 C43 1.535(8) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C50 1.398(7) . ?
C45 C46 1.409(6) . ?
C45 N4 1.430(6) . ?
C46 C47 1.390(7) . ?
C46 C51 1.500(7) . ?
C47 C48 1.367(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.380(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.382(9) . ?
C49 H49 0.9500 . ?
C50 C54 1.520(8) . ?
C51 C53 1.514(8) . ?
C51 C52 1.520(8) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.396(8) . ?
C54 C56 1.669(11) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 N5 1.315(6) . ?
C57 C58 1.425(6) . ?
C58 C59 1.412(6) . ?
C58 N6 1.413(5) . ?
C59 N7 1.361(5) . ?
C60 C63 1.540(7) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C63 1.506(7) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.530(7) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 N5 1.533(6) . ?
C64 N6 1.468(7) . ?
C64 C65 1.515(10) . ?
C64 C66 1.521(11) . ?
C64 C67 1.535(8) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 N7 1.485(5) . ?
C68 C69 1.516(6) . ?
C68 C71 1.533(6) . ?
C68 C70 1.535(6) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.362(12) . ?
C72 O1 1.380(10) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.431(13) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.571(11) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 O1 1.405(9) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 O2 1.398(7) . ?
C76 C77 1.454(8) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.495(8) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.473(8) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 O2 1.406(7) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.317(13) . ?
C80 O3 1.458(10) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.526(15) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.482(13) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 O3 1.410(9) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 O4 1.406(8) . ?
C84 C85 1.451(9) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.448(9) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.495(9) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 O4 1.402(6) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 O5 1.502(12) . ?
C88 C89 1.579(14) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90A 1.346(18) . ?
C89 C90 1.67(3) . ?
C89 H89 1.0000 . ?
C90 C91 1.54(3) . ?
C90 C90A 1.65(4) . ?
C90 H90 1.0000 . ?
C91 O5 1.345(12) . ?
C91 C90A 1.412(18) . ?
C91 H91 1.0000 . ?
C92 C98 1.353(17) . ?
C92 C93 1.3900 . ?
C92 C97 1.3900 . ?
C93 C94 1.3900 . ?
C93 H93 0.9500 . ?
C94 C95 1.3900 . ?
C94 H94 0.9500 . ?
C95 C96 1.3900 . ?
C95 H95 0.9500 . ?
C96 C97 1.3900 . ?
C96 H96 0.9500 . ?
C97 H97 0.9500 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C90A H90A 1.0000 . ?
Na1 O5 2.274(6) . ?
Na1 O3 2.292(5) . ?
Na1 O2 2.308(4) . ?
Na1 O4 2.334(4) . ?
Na1 O1 2.346(5) . ?

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
N1 Al1 N2 89.37(15) . . ?
N1 Al1 N5 112.62(17) . . ?
N2 Al1 N5 115.26(17) . . ?
N1 Al1 C59 125.19(17) . . ?
N2 Al1 C59 129.02(17) . . ?
N5 Al1 C59 87.08(18) . . ?
N6 Al2 N3 124.19(18) . . ?
N6 Al2 N4 123.55(18) . . ?
N3 Al2 N4 88.93(15) . . ?
N6 Al2 N7 87.41(16) . . ?
N3 Al2 N7 117.06(16) . . ?
N4 Al2 N7 119.08(16) . . ?
C2 C1 N1 116.9(4) . . ?
C2 C1 C3 123.3(4) . . ?
N1 C1 C3 118.7(4) . . ?
C1 C2 N2 116.4(4) . . ?
C1 C2 C4 124.9(4) . . ?
N2 C2 C4 117.7(4) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 118.9(4) . . ?
C10 C5 N1 120.7(4) . . ?
C6 C5 N1 120.3(4) . . ?
C7 C6 C5 119.1(4) . . ?
C7 C6 C11 118.0(4) . . ?
C5 C6 C11 122.9(4) . . ?
C8 C7 C6 121.4(5) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C9 C8 C7 119.3(5) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 121.8(5) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C9 C10 C5 119.5(5) . . ?
C9 C10 C14 118.3(4) . . ?
C5 C10 C14 122.2(4) . . ?
C6 C11 C12 112.0(4) . . ?
C6 C11 C13 112.3(4) . . ?
C12 C11 C13 109.2(4) . . ?
C6 C11 H11 107.7 . . ?
C12 C11 H11 107.7 . . ?
C13 C11 H11 107.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 C16 112.9(4) . . ?
C10 C14 C15 110.6(4) . . ?
C16 C14 C15 111.4(4) . . ?
C10 C14 H14 107.2 . . ?
C16 C14 H14 107.2 . . ?
C15 C14 H14 107.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 118.6(4) . . ?
C22 C17 N2 121.9(4) . . ?
C18 C17 N2 119.5(4) . . ?
C19 C18 C17 119.2(5) . . ?
C19 C18 C23 119.2(5) . . ?
C17 C18 C23 121.4(4) . . ?
C20 C19 C18 122.1(5) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C19 C20 C21 118.8(5) . . ?
C19 C20 H20 120.6 . . ?
C21 C20 H20 120.6 . . ?
C20 C21 C22 122.2(5) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C21 C22 C17 118.9(5) . . ?
C21 C22 C26 117.5(4) . . ?
C17 C22 C26 123.5(4) . . ?
C25 C23 C24 109.3(8) . . ?
C25 C23 C18 114.2(5) . . ?
C24 C23 C18 110.4(5) . . ?
C25 C23 H23 107.5 . . ?
C24 C23 H23 107.5 . . ?
C18 C23 H23 107.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C27 111.7(4) . . ?
C22 C26 C28 112.4(4) . . ?
C27 C26 C28 108.3(4) . . ?
C22 C26 H26 108.1 . . ?
C27 C26 H26 108.1 . . ?
C28 C26 H26 108.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N3 116.4(4) . . ?
C30 C29 C31 124.1(4) . . ?
N3 C29 C31 118.1(4) . . ?
C29 C30 N4 116.8(4) . . ?
C29 C30 C32 123.8(4) . . ?
N4 C30 C32 118.1(4) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 118.5(4) . . ?
C34 C33 N3 120.4(4) . . ?
C38 C33 N3 121.0(4) . . ?
C35 C34 C33 119.8(4) . . ?
C35 C34 C39 118.6(4) . . ?
C33 C34 C39 121.7(4) . . ?
C36 C35 C34 121.9(5) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C35 C36 C37 118.6(5) . . ?
C35 C36 H36 120.7 . . ?
C37 C36 H36 120.7 . . ?
C36 C37 C38 122.5(5) . . ?
C36 C37 H37 118.8 . . ?
C38 C37 H37 118.8 . . ?
C37 C38 C33 118.6(4) . . ?
C37 C38 C42 118.1(4) . . ?
C33 C38 C42 123.2(4) . . ?
C41 C39 C34 111.1(4) . . ?
C41 C39 C40 111.9(5) . . ?
C34 C39 C40 111.8(4) . . ?
C41 C39 H39 107.2 . . ?
C34 C39 H39 107.2 . . ?
C40 C39 H39 107.2 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 C44 112.4(5) . . ?
C38 C42 C43 111.3(4) . . ?
C44 C42 C43 109.6(5) . . ?
C38 C42 H42 107.8 . . ?
C44 C42 H42 107.8 . . ?
C43 C42 H42 107.8 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C50 C45 C46 118.5(5) . . ?
C50 C45 N4 119.7(4) . . ?
C46 C45 N4 121.8(4) . . ?
C47 C46 C45 119.4(5) . . ?
C47 C46 C51 116.2(4) . . ?
C45 C46 C51 124.3(4) . . ?
C48 C47 C46 121.9(6) . . ?
C48 C47 H47 119.1 . . ?
C46 C47 H47 119.1 . . ?
C47 C48 C49 118.5(7) . . ?
C47 C48 H48 120.8 . . ?
C49 C48 H48 120.8 . . ?
C48 C49 C50 121.8(7) . . ?
C48 C49 H49 119.1 . . ?
C50 C49 H49 119.1 . . ?
C49 C50 C45 119.9(6) . . ?
C49 C50 C54 117.3(6) . . ?
C45 C50 C54 122.5(5) . . ?
C46 C51 C53 111.5(5) . . ?
C46 C51 C52 113.5(6) . . ?
C53 C51 C52 107.8(5) . . ?
C46 C51 H51 107.9 . . ?
C53 C51 H51 107.9 . . ?
C52 C51 H51 107.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C55 C54 C50 117.4(6) . . ?
C55 C54 C56 91.5(7) . . ?
C50 C54 C56 110.9(7) . . ?
C55 C54 H54 111.8 . . ?
C50 C54 H54 111.8 . . ?
C56 C54 H54 111.8 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N5 C57 C58 120.8(5) . . ?
C59 C58 N6 117.2(4) . . ?
C59 C58 C57 118.1(4) . . ?
N6 C58 C57 124.5(4) . . ?
N7 C59 C58 114.0(4) . . ?
N7 C59 Al1 141.8(3) . . ?
C58 C59 Al1 104.0(3) . . ?
C63 C60 H60A 109.5 . . ?
C63 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C63 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C63 C61 H61A 109.5 . . ?
C63 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C63 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C63 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 C62 108.8(4) . . ?
C61 C63 N5 104.5(4) . . ?
C62 C63 N5 114.0(4) . . ?
C61 C63 C60 109.8(4) . . ?
C62 C63 C60 108.5(4) . . ?
N5 C63 C60 111.0(4) . . ?
N6 C64 C65 113.0(6) . . ?
N6 C64 C66 112.4(6) . . ?
C65 C64 C66 111.4(6) . . ?
N6 C64 C67 105.8(4) . . ?
C65 C64 C67 106.6(7) . . ?
C66 C64 C67 107.2(7) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N7 C68 C69 110.6(4) . . ?
N7 C68 C71 108.3(3) . . ?
C69 C68 C71 109.8(4) . . ?
N7 C68 C70 110.6(4) . . ?
C69 C68 C70 108.6(4) . . ?
C71 C68 C70 108.9(4) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 O1 113.6(10) . . ?
C73 C72 H72A 108.8 . . ?
O1 C72 H72A 108.8 . . ?
C73 C72 H72B 108.8 . . ?
O1 C72 H72B 108.8 . . ?
H72A C72 H72B 107.7 . . ?
C72 C73 C74 105.9(10) . . ?
C72 C73 H73A 110.6 . . ?
C74 C73 H73A 110.6 . . ?
C72 C73 H73B 110.6 . . ?
C74 C73 H73B 110.6 . . ?
H73A C73 H73B 108.7 . . ?
C73 C74 C75 106.5(8) . . ?
C73 C74 H74A 110.4 . . ?
C75 C74 H74A 110.4 . . ?
C73 C74 H74B 110.4 . . ?
C75 C74 H74B 110.4 . . ?
H74A C74 H74B 108.6 . . ?
O1 C75 C74 101.7(7) . . ?
O1 C75 H75A 111.4 . . ?
C74 C75 H75A 111.4 . . ?
O1 C75 H75B 111.4 . . ?
C74 C75 H75B 111.4 . . ?
H75A C75 H75B 109.3 . . ?
O2 C76 C77 109.9(6) . . ?
O2 C76 H76A 109.7 . . ?
C77 C76 H76A 109.7 . . ?
O2 C76 H76B 109.7 . . ?
C77 C76 H76B 109.7 . . ?
H76A C76 H76B 108.2 . . ?
C76 C77 C78 105.3(5) . . ?
C76 C77 H77A 110.7 . . ?
C78 C77 H77A 110.7 . . ?
C76 C77 H77B 110.7 . . ?
C78 C77 H77B 110.7 . . ?
H77A C77 H77B 108.8 . . ?
C79 C78 C77 105.0(5) . . ?
C79 C78 H78A 110.8 . . ?
C77 C78 H78A 110.8 . . ?
C79 C78 H78B 110.8 . . ?
C77 C78 H78B 110.8 . . ?
H78A C78 H78B 108.8 . . ?
O2 C79 C78 109.2(5) . . ?
O2 C79 H79A 109.8 . . ?
C78 C79 H79A 109.8 . . ?
O2 C79 H79B 109.8 . . ?
C78 C79 H79B 109.8 . . ?
H79A C79 H79B 108.3 . . ?
C81 C80 O3 104.2(10) . . ?
C81 C80 H80A 110.9 . . ?
O3 C80 H80A 110.9 . . ?
C81 C80 H80B 110.9 . . ?
O3 C80 H80B 110.9 . . ?
H80A C80 H80B 108.9 . . ?
C80 C81 C82 108.5(12) . . ?
C80 C81 H81A 110.0 . . ?
C82 C81 H81A 110.0 . . ?
C80 C81 H81B 110.0 . . ?
C82 C81 H81B 110.0 . . ?
H81A C81 H81B 108.4 . . ?
C83 C82 C81 104.3(10) . . ?
C83 C82 H82A 110.9 . . ?
C81 C82 H82A 110.9 . . ?
C83 C82 H82B 110.9 . . ?
C81 C82 H82B 110.9 . . ?
H82A C82 H82B 108.9 . . ?
O3 C83 C82 99.8(9) . . ?
O3 C83 H83A 111.8 . . ?
C82 C83 H83A 111.8 . . ?
O3 C83 H83B 111.8 . . ?
C82 C83 H83B 111.8 . . ?
H83A C83 H83B 109.5 . . ?
O4 C84 C85 109.8(6) . . ?
O4 C84 H84A 109.7 . . ?
C85 C84 H84A 109.7 . . ?
O4 C84 H84B 109.7 . . ?
C85 C84 H84B 109.7 . . ?
H84A C84 H84B 108.2 . . ?
C86 C85 C84 103.6(6) . . ?
C86 C85 H85A 111.0 . . ?
C84 C85 H85A 111.0 . . ?
C86 C85 H85B 111.0 . . ?
C84 C85 H85B 111.0 . . ?
H85A C85 H85B 109.0 . . ?
C85 C86 C87 104.0(6) . . ?
C85 C86 H86A 111.0 . . ?
C87 C86 H86A 111.0 . . ?
C85 C86 H86B 111.0 . . ?
C87 C86 H86B 111.0 . . ?
H86A C86 H86B 109.0 . . ?
O4 C87 C86 105.3(5) . . ?
O4 C87 H87A 110.7 . . ?
C86 C87 H87A 110.7 . . ?
O4 C87 H87B 110.7 . . ?
C86 C87 H87B 110.7 . . ?
H87A C87 H87B 108.8 . . ?
O5 C88 C89 95.3(9) . . ?
O5 C88 H88A 112.7 . . ?
C89 C88 H88A 112.7 . . ?
O5 C88 H88B 112.7 . . ?
C89 C88 H88B 112.7 . . ?
H88A C88 H88B 110.2 . . ?
C90A C89 C88 102.4(12) . . ?
C90A C89 C90 65.1(15) . . ?
C88 C89 C90 102.1(14) . . ?
C90A C89 H89 123.9 . . ?
C88 C89 H89 123.9 . . ?
C90 C89 H89 123.9 . . ?
C91 C90 C90A 52.6(13) . . ?
C91 C90 C89 84.8(19) . . ?
C90A C90 C89 47.9(12) . . ?
C91 C90 H90 135.7 . . ?
C90A C90 H90 135.7 . . ?
C89 C90 H90 135.7 . . ?
O5 C91 C90A 102.6(13) . . ?
O5 C91 C90 104.5(16) . . ?
C90A C91 C90 67.7(15) . . ?
O5 C91 H91 122.8 . . ?
C90A C91 H91 122.8 . . ?
C90 C91 H91 122.8 . . ?
C98 C92 C93 109.3(12) . . ?
C98 C92 C97 130.6(12) . . ?
C93 C92 C97 120.0 . . ?
C92 C93 C94 120.0 . . ?
C92 C93 H93 120.0 . . ?
C94 C93 H93 120.0 . . ?
C95 C94 C93 120.0 . . ?
C95 C94 H94 120.0 . . ?
C93 C94 H94 120.0 . . ?
C94 C95 C96 120.0 . . ?
C94 C95 H95 120.0 . . ?
C96 C95 H95 120.0 . . ?
C97 C96 C95 120.0 . . ?
C97 C96 H96 120.0 . . ?
C95 C96 H96 120.0 . . ?
C96 C97 C92 120.0 . . ?
C96 C97 H97 120.0 . . ?
C92 C97 H97 120.0 . . ?
C92 C98 H98A 109.5 . . ?
C92 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C92 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C89 C90A C91 103.3(14) . . ?
C89 C90A C90 67.0(15) . . ?
C91 C90A C90 59.7(13) . . ?
C89 C90A H90A 127.9 . . ?
C91 C90A H90A 127.9 . . ?
C90 C90A H90A 127.9 . . ?
C1 N1 C5 115.3(3) . . ?
C1 N1 Al1 105.2(3) . . ?
C5 N1 Al1 139.4(3) . . ?
C17 N2 C2 117.8(3) . . ?
C17 N2 Al1 136.1(3) . . ?
C2 N2 Al1 105.2(3) . . ?
C29 N3 C33 115.8(3) . . ?
C29 N3 Al2 105.8(2) . . ?
C33 N3 Al2 137.9(3) . . ?
C30 N4 C45 116.1(3) . . ?
C30 N4 Al2 105.7(3) . . ?
C45 N4 Al2 137.6(3) . . ?
C57 N5 C63 113.8(4) . . ?
C57 N5 Al1 108.8(3) . . ?
C63 N5 Al1 137.4(3) . . ?
C58 N6 C64 121.0(4) . . ?
C58 N6 Al2 110.4(3) . . ?
C64 N6 Al2 128.5(3) . . ?
C59 N7 C68 119.3(3) . . ?
C59 N7 Al2 110.9(3) . . ?
C68 N7 Al2 129.8(3) . . ?
O5 Na1 O3 140.8(3) . . ?
O5 Na1 O2 110.5(3) . . ?
O3 Na1 O2 108.6(2) . . ?
O5 Na1 O4 94.6(2) . . ?
O3 Na1 O4 89.14(18) . . ?
O2 Na1 O4 89.15(17) . . ?
O5 Na1 O1 88.6(2) . . ?
O3 Na1 O1 89.34(19) . . ?
O2 Na1 O1 88.30(17) . . ?
O4 Na1 O1 176.5(2) . . ?
C72 O1 C75 109.2(7) . . ?
C72 O1 Na1 129.8(5) . . ?
C75 O1 Na1 120.5(5) . . ?
C76 O2 C79 108.9(5) . . ?
C76 O2 Na1 121.6(4) . . ?
C79 O2 Na1 129.4(3) . . ?
C83 O3 C80 114.9(7) . . ?
C83 O3 Na1 123.3(6) . . ?
C80 O3 Na1 119.7(5) . . ?
C87 O4 C84 107.5(5) . . ?
C87 O4 Na1 127.1(4) . . ?
C84 O4 Na1 125.5(4) . . ?
C91 O5 C88 111.4(9) . . ?
C91 O5 Na1 125.7(8) . . ?
C88 O5 Na1 120.8(7) . . ?

_refine_diff_density_max         1.283
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1897325'
loop_
_audit_author_name
_audit_author_address
'Yanxia Zhao'
;Nothwest university
China
;
_audit_update_record             
;
2019-02-15 deposited with the CCDC.	2019-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H98 Al2 N6'
_chemical_formula_weight         1029.46

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'
Al Al 0.0645 0.0514 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.966(3)
_cell_length_b                   16.053(4)
_cell_length_c                   18.226(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.379(3)
_cell_angle_gamma                90
_cell_volume                     3181.7(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    4347
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      24.22

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_F_000             1124
_exptl_transmission_factor_min   0.4386
_exptl_transmission_factor_max   0.7452
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.088
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_reflns_number            5526
_diffrn_reflns_av_unetI/netI     0.0895
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.697
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5526
_reflns_number_gt                3831
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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 SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          
;
 Refined as a 2-component perfect twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5526
_refine_ls_number_parameters     347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1299
_refine_ls_R_factor_gt           0.0830
_refine_ls_wR_factor_ref         0.2209
_refine_ls_wR_factor_gt          0.2053
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.39085(15) 0.61156(10) 0.48292(9) 0.0180(4) Uani 1 1 d . . . . .
N1 N 0.3355(4) 0.6777(3) 0.4050(3) 0.0204(10) Uani 1 1 d . . . . .
N2 N 0.2777(4) 0.6502(3) 0.5381(3) 0.0199(11) Uani 1 1 d . . . . .
N3 N 0.5614(4) 0.5911(3) 0.5335(3) 0.0178(10) Uani 1 1 d . . . . .
C1 C 0.2178(5) 0.7098(4) 0.4210(3) 0.0209(13) Uani 1 1 d . . . . .
C2 C 0.1889(5) 0.6947(4) 0.4886(3) 0.0211(13) Uani 1 1 d . . . . .
C3 C 0.1311(5) 0.7474(4) 0.3591(3) 0.0303(15) Uani 1 1 d . . . . .
H3A H 0.0741 0.7046 0.3371 0.046 Uiso 1 1 calc R U . . .
H3B H 0.1783 0.7696 0.3213 0.046 Uiso 1 1 calc R U . . .
H3C H 0.0845 0.7926 0.3786 0.046 Uiso 1 1 calc R U . . .
C4 C 0.0628(5) 0.7069(4) 0.5125(4) 0.0308(15) Uani 1 1 d . . . . .
H4A H 0.0111 0.7390 0.4747 0.046 Uiso 1 1 calc R U . . .
H4B H 0.0708 0.7372 0.5596 0.046 Uiso 1 1 calc R U . . .
H4C H 0.0249 0.6525 0.5187 0.046 Uiso 1 1 calc R U . . .
C5 C 0.3892(5) 0.7149(4) 0.3450(3) 0.0224(13) Uani 1 1 d . . . . .
C6 C 0.4327(5) 0.7975(4) 0.3504(3) 0.0262(14) Uani 1 1 d . . . . .
C7 C 0.4785(6) 0.8337(4) 0.2901(4) 0.0307(15) Uani 1 1 d . . . . .
H7 H 0.5060 0.8898 0.2933 0.037 Uiso 1 1 calc R U . . .
C8 C 0.4847(6) 0.7899(4) 0.2265(4) 0.0311(15) Uani 1 1 d . . . . .
H8 H 0.5165 0.8157 0.1860 0.037 Uiso 1 1 calc R U . . .
C9 C 0.4447(6) 0.7075(4) 0.2208(3) 0.0303(15) Uani 1 1 d . . . . .
H9 H 0.4496 0.6770 0.1766 0.036 Uiso 1 1 calc R U . . .
C10 C 0.3970(5) 0.6697(4) 0.2805(3) 0.0256(13) Uani 1 1 d . . . . .
C11 C 0.4381(6) 0.8473(4) 0.4209(4) 0.0308(15) Uani 1 1 d . . . . .
H11 H 0.4264 0.8075 0.4616 0.037 Uiso 1 1 calc R U . . .
C12 C 0.5643(7) 0.8908(4) 0.4418(4) 0.0418(17) Uani 1 1 d . . . . .
H12A H 0.5700 0.9393 0.4098 0.063 Uiso 1 1 calc R U . . .
H12B H 0.6306 0.8516 0.4354 0.063 Uiso 1 1 calc R U . . .
H12C H 0.5720 0.9089 0.4936 0.063 Uiso 1 1 calc R U . . .
C13 C 0.3372(7) 0.9128(4) 0.4186(4) 0.0438(18) Uani 1 1 d . . . . .
H13A H 0.3436 0.9514 0.3777 0.066 Uiso 1 1 calc R U . . .
H13B H 0.3463 0.9437 0.4654 0.066 Uiso 1 1 calc R U . . .
H13C H 0.2567 0.8854 0.4114 0.066 Uiso 1 1 calc R U . . .
C14 C 0.3555(6) 0.5783(4) 0.2736(3) 0.0279(14) Uani 1 1 d . . . . .
H14 H 0.3830 0.5502 0.3218 0.033 Uiso 1 1 calc R U . . .
C15 C 0.2148(6) 0.5706(4) 0.2582(4) 0.0394(17) Uani 1 1 d . . . . .
H15A H 0.1779 0.5920 0.3006 0.059 Uiso 1 1 calc R U . . .
H15B H 0.1922 0.5119 0.2501 0.059 Uiso 1 1 calc R U . . .
H15C H 0.1846 0.6029 0.2139 0.059 Uiso 1 1 calc R U . . .
C16 C 0.4108(7) 0.5301(4) 0.2123(4) 0.0375(16) Uani 1 1 d . . . . .
H16A H 0.3781 0.5527 0.1638 0.056 Uiso 1 1 calc R U . . .
H16B H 0.3890 0.4710 0.2146 0.056 Uiso 1 1 calc R U . . .
H16C H 0.5005 0.5359 0.2197 0.056 Uiso 1 1 calc R U . . .
C17 C 0.2781(5) 0.6557(4) 0.6168(3) 0.0205(12) Uani 1 1 d . . . . .
C18 C 0.2600(5) 0.5842(4) 0.6577(3) 0.0230(13) Uani 1 1 d . . . . .
C19 C 0.2733(6) 0.5894(4) 0.7350(3) 0.0290(14) Uani 1 1 d . . . . .
H19 H 0.2645 0.5404 0.7631 0.035 Uiso 1 1 calc R U . . .
C20 C 0.2985(6) 0.6631(4) 0.7705(3) 0.0297(15) Uani 1 1 d . . . . .
H20 H 0.3066 0.6655 0.8230 0.036 Uiso 1 1 calc R U . . .
C21 C 0.3119(6) 0.7331(4) 0.7311(3) 0.0326(16) Uani 1 1 d . . . . .
H21 H 0.3288 0.7840 0.7569 0.039 Uiso 1 1 calc R U . . .
C22 C 0.3020(5) 0.7335(4) 0.6534(3) 0.0242(13) Uani 1 1 d . . . . .
C23 C 0.2207(6) 0.5020(4) 0.6204(3) 0.0284(14) Uani 1 1 d . . . . .
H23 H 0.2203 0.5095 0.5659 0.034 Uiso 1 1 calc R U . . .
C24 C 0.0906(7) 0.4779(5) 0.6341(5) 0.049(2) Uani 1 1 d . . . . .
H24A H 0.0889 0.4693 0.6872 0.073 Uiso 1 1 calc R U . . .
H24B H 0.0663 0.4263 0.6074 0.073 Uiso 1 1 calc R U . . .
H24C H 0.0333 0.5226 0.6165 0.073 Uiso 1 1 calc R U . . .
C25 C 0.3103(7) 0.4305(4) 0.6456(4) 0.0395(17) Uani 1 1 d . . . . .
H25A H 0.3932 0.4453 0.6353 0.059 Uiso 1 1 calc R U . . .
H25B H 0.2834 0.3795 0.6187 0.059 Uiso 1 1 calc R U . . .
H25C H 0.3114 0.4213 0.6988 0.059 Uiso 1 1 calc R U . . .
C26 C 0.3212(6) 0.8143(4) 0.6128(4) 0.0303(15) Uani 1 1 d . . . . .
H26 H 0.3217 0.8008 0.5593 0.036 Uiso 1 1 calc R U . . .
C27 C 0.4434(6) 0.8563(4) 0.6409(4) 0.0413(18) Uani 1 1 d . . . . .
H27A H 0.4450 0.8705 0.6933 0.062 Uiso 1 1 calc R U . . .
H27B H 0.4524 0.9072 0.6123 0.062 Uiso 1 1 calc R U . . .
H27C H 0.5113 0.8182 0.6350 0.062 Uiso 1 1 calc R U . . .
C28 C 0.2167(6) 0.8770(4) 0.6188(4) 0.0399(17) Uani 1 1 d . . . . .
H28A H 0.1393 0.8545 0.5937 0.060 Uiso 1 1 calc R U . . .
H28B H 0.2354 0.9297 0.5954 0.060 Uiso 1 1 calc R U . . .
H28C H 0.2088 0.8869 0.6710 0.060 Uiso 1 1 calc R U . . .
C29 C 0.5595(5) 0.5104(3) 0.5215(3) 0.0179(12) Uani 1 1 d . . . . .
C30 C 0.6635(5) 0.6354(4) 0.5766(3) 0.0245(13) Uani 1 1 d . . . . .
C31 C 0.6774(6) 0.7186(4) 0.5388(4) 0.0340(16) Uani 1 1 d . . . . .
H31A H 0.6965 0.7090 0.4884 0.051 Uiso 1 1 calc R U . . .
H31B H 0.7442 0.7504 0.5667 0.051 Uiso 1 1 calc R U . . .
H31C H 0.6005 0.7500 0.5368 0.051 Uiso 1 1 calc R U . . .
C32 C 0.6276(6) 0.6479(4) 0.6552(3) 0.0319(15) Uani 1 1 d . . . . .
H32A H 0.5504 0.6791 0.6521 0.048 Uiso 1 1 calc R U . . .
H32B H 0.6927 0.6789 0.6855 0.048 Uiso 1 1 calc R U . . .
H32C H 0.6171 0.5934 0.6779 0.048 Uiso 1 1 calc R U . . .
C33 C 0.7831(5) 0.5856(4) 0.5825(4) 0.0340(16) Uani 1 1 d . . . . .
H33A H 0.7715 0.5318 0.6061 0.051 Uiso 1 1 calc R U . . .
H33B H 0.8486 0.6167 0.6124 0.051 Uiso 1 1 calc R U . . .
H33C H 0.8060 0.5763 0.5330 0.051 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 N2 1.805(5) . ?
Al1 N1 1.814(5) . ?
Al1 N3 2.003(5) . ?
Al1 C29 2.037(6) 3_666 ?
Al1 C29 2.493(6) . ?
N1 C5 1.437(7) . ?
N1 C1 1.454(7) . ?
N2 C2 1.430(7) . ?
N2 C17 1.436(7) . ?
N3 C29 1.313(7) . ?
N3 C30 1.466(7) . ?
C1 C2 1.334(8) . ?
C1 C3 1.506(8) . ?
C2 C4 1.514(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C10 1.392(8) . ?
C5 C6 1.409(8) . ?
C6 C7 1.393(8) . ?
C6 C11 1.507(9) . ?
C7 C8 1.364(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.394(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.405(8) . ?
C9 H9 0.9500 . ?
C10 C14 1.536(8) . ?
C11 C13 1.523(9) . ?
C11 C12 1.554(9) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.537(9) . ?
C14 C16 1.546(9) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.398(8) . ?
C17 C22 1.425(8) . ?
C18 C19 1.398(8) . ?
C18 C23 1.521(8) . ?
C19 C20 1.361(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.351(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.405(9) . ?
C21 H21 0.9500 . ?
C22 C26 1.522(8) . ?
C23 C24 1.530(9) . ?
C23 C25 1.542(9) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.529(9) . ?
C26 C28 1.539(9) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C29 1.472(11) 3_666 ?
C29 Al1 2.037(6) 3_666 ?
C30 C31 1.520(8) . ?
C30 C33 1.527(8) . ?
C30 C32 1.547(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Al1 N1 92.9(2) . . ?
N2 Al1 N3 117.9(2) . . ?
N1 Al1 N3 130.9(2) . . ?
N2 Al1 C29 124.0(2) . 3_666 ?
N1 Al1 C29 126.6(2) . 3_666 ?
N3 Al1 C29 67.8(2) . 3_666 ?
N2 Al1 C29 127.2(2) . . ?
N1 Al1 C29 139.8(2) . . ?
N3 Al1 C29 31.64(17) . . ?
C29 Al1 C29 36.2(3) 3_666 . ?
C5 N1 C1 117.9(4) . . ?
C5 N1 Al1 135.3(4) . . ?
C1 N1 Al1 105.4(3) . . ?
C2 N2 C17 120.9(4) . . ?
C2 N2 Al1 106.4(4) . . ?
C17 N2 Al1 131.5(4) . . ?
C29 N3 C30 124.2(5) . . ?
C29 N3 Al1 95.2(3) . . ?
C30 N3 Al1 140.4(4) . . ?
C2 C1 N1 116.4(5) . . ?
C2 C1 C3 124.3(5) . . ?
N1 C1 C3 118.9(5) . . ?
C1 C2 N2 116.7(5) . . ?
C1 C2 C4 125.2(5) . . ?
N2 C2 C4 117.2(5) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C10 C5 C6 119.6(5) . . ?
C10 C5 N1 120.1(5) . . ?
C6 C5 N1 120.3(5) . . ?
C7 C6 C5 119.3(6) . . ?
C7 C6 C11 118.3(6) . . ?
C5 C6 C11 122.4(5) . . ?
C8 C7 C6 121.3(6) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 120.1(6) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C10 119.8(6) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C5 C10 C9 119.9(6) . . ?
C5 C10 C14 121.2(5) . . ?
C9 C10 C14 119.0(6) . . ?
C6 C11 C13 113.2(6) . . ?
C6 C11 C12 112.6(5) . . ?
C13 C11 C12 108.5(6) . . ?
C6 C11 H11 107.4 . . ?
C13 C11 H11 107.4 . . ?
C12 C11 H11 107.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 C15 111.8(5) . . ?
C10 C14 C16 113.5(5) . . ?
C15 C14 C16 107.8(5) . . ?
C10 C14 H14 107.8 . . ?
C15 C14 H14 107.8 . . ?
C16 C14 H14 107.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 119.9(5) . . ?
C18 C17 N2 120.0(5) . . ?
C22 C17 N2 120.0(5) . . ?
C17 C18 C19 119.1(6) . . ?
C17 C18 C23 121.6(5) . . ?
C19 C18 C23 119.2(5) . . ?
C20 C19 C18 121.3(6) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C21 C20 C19 119.9(6) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 122.7(6) . . ?
C20 C21 H21 118.6 . . ?
C22 C21 H21 118.6 . . ?
C21 C22 C17 117.0(6) . . ?
C21 C22 C26 119.8(5) . . ?
C17 C22 C26 123.2(5) . . ?
C18 C23 C24 111.3(5) . . ?
C18 C23 C25 112.3(5) . . ?
C24 C23 C25 109.6(6) . . ?
C18 C23 H23 107.8 . . ?
C24 C23 H23 107.8 . . ?
C25 C23 H23 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 C27 112.5(6) . . ?
C22 C26 C28 111.9(5) . . ?
C27 C26 C28 108.5(5) . . ?
C22 C26 H26 107.9 . . ?
C27 C26 H26 107.9 . . ?
C28 C26 H26 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C29 107.9(6) . 3_666 ?
N3 C29 Al1 163.0(4) . 3_666 ?
C29 C29 Al1 89.1(4) 3_666 3_666 ?
N3 C29 Al1 53.1(3) . . ?
C29 C29 Al1 54.8(4) 3_666 . ?
Al1 C29 Al1 143.8(3) 3_666 . ?
N3 C30 C31 107.3(5) . . ?
N3 C30 C33 112.0(5) . . ?
C31 C30 C33 110.9(5) . . ?
N3 C30 C32 107.0(5) . . ?
C31 C30 C32 111.0(5) . . ?
C33 C30 C32 108.7(5) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_refine_diff_density_max         0.620
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.098

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1897330'
loop_
_audit_author_name
_audit_author_address
'Yanxia Zhao'
;Nothwest university
China
;
_audit_update_record             
;
2019-02-15 deposited with the CCDC.	2019-07-19 downloaded from the CCDC.
;
_audit_creation_date             2019-01-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C80 H115 Al2 N8 Na O2'
_chemical_formula_sum            'C84 H131 Al2 N8 Na O3'
_chemical_formula_weight         1377.91
_chemical_melting_point          ?
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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.844(9)
_cell_length_b                   26.227(14)
_cell_length_c                   20.493(13)
_cell_angle_alpha                90
_cell_angle_beta                 108.599(16)
_cell_angle_gamma                90
_cell_volume                     9089(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1398 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.6464.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.007
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.4817
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            112677
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.042
_diffrn_reflns_theta_max         25.042
_diffrn_reflns_theta_min         2.236
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8520
_reflns_number_total             15994
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         15994
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.0619
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0429P)²+4.0781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1626
_refine_special_details          ?
# SQUEEZE RESULTS (Version = 201118)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 822 90 ' '
2 0.500 0.500 1.000 822 90 ' '
3 0.076 0.690 0.467 10 0 ' '
4 0.424 0.190 0.033 10 0 ' '
5 0.575 0.810 0.967 10 0 ' '
6 0.924 0.310 0.533 10 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C69) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C72)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C71) = Uanis(C71A)
Uanis(C72) = Uanis(C72A)
Uanis(C69) = Uanis(C69A)
Uanis(C70) = Uanis(C70A)
3. Others
 Fixed Sof: C69(0.5) C70(0.5) C71(0.5) C72(0.5) C69A(0.5) C71A(0.5) C72A(0.5)
 C70A(0.5)
4.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26), C39(H39), C42(H42), C51(H51), C54(H54)
4.b Secondary CH2 refined with riding coordinates:
 C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B)
4.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C19(H19), C20(H20), C21(H21), C35(H35), C36(H36), C37(H37), C47(H47),
 C48(H48), C49(H49)
4.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C55(H55A,H55B,
 H55C), C56(H56A,H56B,H56C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,
 H63B,H63C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C),
 C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.76670(5) 0.69000(3) 0.50459(4) 0.0530(2) Uani 1 1 d . . . . .
Al2 Al 0.54759(5) 0.84120(3) 0.57697(4) 0.0487(2) Uani 1 1 d . . . . .
C1 C 0.7896(2) 0.59773(12) 0.46880(15) 0.0649(8) Uani 1 1 d . . . . .
C2 C 0.8567(2) 0.62321(13) 0.47297(15) 0.0668(9) Uani 1 1 d . . . . .
C3 C 0.7595(2) 0.55154(13) 0.42376(18) 0.0905(11) Uani 1 1 d . . . . .
H3A H 0.725359 0.562633 0.378363 0.136 Uiso 1 1 calc GR . . . .
H3B H 0.729342 0.529709 0.445136 0.136 Uiso 1 1 calc GR . . . .
H3C H 0.804468 0.532359 0.418638 0.136 Uiso 1 1 calc GR . . . .
C4 C 0.9114(2) 0.60976(15) 0.43212(18) 0.0952(12) Uani 1 1 d . . . . .
H4A H 0.916006 0.572608 0.430049 0.143 Uiso 1 1 calc GR . . . .
H4B H 0.963710 0.624564 0.454572 0.143 Uiso 1 1 calc GR . . . .
H4C H 0.889756 0.623418 0.385336 0.143 Uiso 1 1 calc GR . . . .
C5 C 0.68282(19) 0.59254(11) 0.52071(14) 0.0596(8) Uani 1 1 d . . . . .
C6 C 0.7104(2) 0.55981(11) 0.57800(16) 0.0676(9) Uani 1 1 d . . . . .
C7 C 0.6548(3) 0.53170(12) 0.59874(18) 0.0826(10) Uani 1 1 d . . . . .
H7 H 0.672994 0.509486 0.637188 0.099 Uiso 1 1 calc R . . . .
C8 C 0.5754(3) 0.53542(15) 0.5651(2) 0.0881(12) Uani 1 1 d . . . . .
C9 C 0.5489(3) 0.56675(14) 0.5097(2) 0.0790(10) Uani 1 1 d . . . . .
C10 C 0.6009(2) 0.59539(11) 0.48592(16) 0.0652(8) Uani 1 1 d . . . . .
C11 C 0.7970(2) 0.55474(12) 0.61935(16) 0.0747(9) Uani 1 1 d . . . . .
H11 H 0.825345 0.584838 0.608433 0.090 Uiso 1 1 calc R . . . .
C12 C 0.8115(2) 0.55474(14) 0.69758(17) 0.0976(12) Uani 1 1 d . . . . .
H12A H 0.781979 0.582840 0.709434 0.146 Uiso 1 1 calc GR . . . .
H12B H 0.868052 0.559097 0.721953 0.146 Uiso 1 1 calc GR . . . .
H12C H 0.793529 0.522290 0.711114 0.146 Uiso 1 1 calc GR . . . .
C13 C 0.8339(2) 0.50664(14) 0.6002(2) 0.1046(13) Uani 1 1 d . . . . .
H13A H 0.805851 0.476512 0.608629 0.157 Uiso 1 1 calc GR . . . .
H13B H 0.889729 0.504613 0.628233 0.157 Uiso 1 1 calc GR . . . .
H13C H 0.829736 0.507993 0.551335 0.157 Uiso 1 1 calc GR . . . .
C14 C 0.56687(19) 0.62677(13) 0.42128(16) 0.0738(9) Uani 1 1 d . . . . .
H14 H 0.611630 0.645200 0.412261 0.089 Uiso 1 1 calc R . . . .
C15 C 0.5277(2) 0.59252(16) 0.35856(18) 0.1083(13) Uani 1 1 d . . . . .
H15A H 0.566003 0.567185 0.353797 0.162 Uiso 1 1 calc GR . . . .
H15B H 0.510171 0.613522 0.316876 0.162 Uiso 1 1 calc GR . . . .
H15C H 0.482071 0.575080 0.365110 0.162 Uiso 1 1 calc GR . . . .
C16 C 0.5080(2) 0.66688(15) 0.4294(2) 0.0997(12) Uani 1 1 d . . . . .
H16A H 0.466041 0.650093 0.442831 0.150 Uiso 1 1 calc GR . . . .
H16B H 0.484653 0.684718 0.385560 0.150 Uiso 1 1 calc GR . . . .
H16C H 0.535517 0.691462 0.464969 0.150 Uiso 1 1 calc GR . . . .
C17 C 0.9451(2) 0.69003(14) 0.54071(17) 0.0727(9) Uani 1 1 d . . . . .
C18 C 0.9639(2) 0.74071(16) 0.52840(19) 0.0840(10) Uani 1 1 d . . . . .
C19 C 1.0381(3) 0.7609(2) 0.5660(3) 0.1177(15) Uani 1 1 d . . . . .
H19 H 1.050163 0.795228 0.558732 0.141 Uiso 1 1 calc R . . . .
C20 C 1.0930(3) 0.7318(3) 0.6130(3) 0.1306(19) Uani 1 1 d . . . . .
H20 H 1.142520 0.746253 0.638554 0.157 Uiso 1 1 calc R . . . .
C21 C 1.0769(3) 0.6815(2) 0.6234(2) 0.1179(16) Uani 1 1 d . . . . .
H21 H 1.116697 0.661376 0.654569 0.141 Uiso 1 1 calc R . . . .
C22 C 1.0039(2) 0.65974(17) 0.58945(18) 0.0855(11) Uani 1 1 d . . . . .
C23 C 0.9087(2) 0.77338(15) 0.4736(2) 0.0924(11) Uani 1 1 d . . . . .
H23 H 0.860356 0.752639 0.451023 0.111 Uiso 1 1 calc R . . . .
C24 C 0.9459(3) 0.7871(2) 0.4181(3) 0.156(2) Uani 1 1 d . . . . .
H24A H 0.994694 0.806473 0.438921 0.234 Uiso 1 1 calc GR . . . .
H24B H 0.908718 0.807903 0.382473 0.234 Uiso 1 1 calc GR . . . .
H24C H 0.958068 0.755847 0.397335 0.234 Uiso 1 1 calc GR . . . .
C25 C 0.8822(3) 0.82131(19) 0.5031(3) 0.1505(19) Uani 1 1 d . . . . .
H25A H 0.854347 0.811329 0.535324 0.226 Uiso 1 1 calc GR . . . .
H25B H 0.846658 0.841351 0.465499 0.226 Uiso 1 1 calc GR . . . .
H25C H 0.928583 0.841859 0.527328 0.226 Uiso 1 1 calc GR . . . .
C26 C 0.9913(2) 0.60537(16) 0.6098(2) 0.0961(12) Uani 1 1 d . . . . .
H26 H 0.935441 0.595512 0.584589 0.115 Uiso 1 1 calc R . . . .
C27 C 1.0036(2) 0.60250(18) 0.6877(2) 0.1193(15) Uani 1 1 d . . . . .
H27A H 1.058746 0.610551 0.713434 0.179 Uiso 1 1 calc GR . . . .
H27B H 0.991132 0.568032 0.699546 0.179 Uiso 1 1 calc GR . . . .
H27C H 0.968671 0.627106 0.699554 0.179 Uiso 1 1 calc GR . . . .
C28 C 1.0464(3) 0.5671(2) 0.5904(3) 0.150(2) Uani 1 1 d . . . . .
H28A H 1.036883 0.568417 0.540572 0.225 Uiso 1 1 calc GR . . . .
H28B H 1.035708 0.532635 0.603494 0.225 Uiso 1 1 calc GR . . . .
H28C H 1.101620 0.576061 0.614661 0.225 Uiso 1 1 calc GR . . . .
C29 C 0.44984(17) 0.90595(10) 0.60473(14) 0.0530(7) Uani 1 1 d . . . . .
C30 C 0.52147(17) 0.91779(11) 0.64928(14) 0.0560(7) Uani 1 1 d . . . . .
C31 C 0.37843(18) 0.94065(12) 0.58529(16) 0.0732(9) Uani 1 1 d . . . . .
H31A H 0.387279 0.968712 0.618465 0.110 Uiso 1 1 calc GR . . . .
H31B H 0.331658 0.921234 0.585712 0.110 Uiso 1 1 calc GR . . . .
H31C H 0.370060 0.954490 0.539083 0.110 Uiso 1 1 calc GR . . . .
C32 C 0.53772(19) 0.96619(11) 0.69164(17) 0.0773(10) Uani 1 1 d . . . . .
H32A H 0.557047 0.992588 0.667159 0.116 Uiso 1 1 calc GR . . . .
H32B H 0.577789 0.959460 0.736226 0.116 Uiso 1 1 calc GR . . . .
H32C H 0.488859 0.977868 0.698986 0.116 Uiso 1 1 calc GR . . . .
C33 C 0.37126(17) 0.83298(11) 0.54603(15) 0.0567(7) Uani 1 1 d . . . . .
C34 C 0.33377(18) 0.81943(11) 0.47650(16) 0.0659(8) Uani 1 1 d . . . . .
C35 C 0.2589(2) 0.79727(14) 0.4577(2) 0.0910(11) Uani 1 1 d . . . . .
H35 H 0.234066 0.788377 0.410838 0.109 Uiso 1 1 calc R . . . .
C36 C 0.2200(2) 0.78784(17) 0.5038(3) 0.1060(14) Uani 1 1 d . . . . .
H36 H 0.168117 0.774010 0.489272 0.127 Uiso 1 1 calc R . . . .
C37 C 0.2578(2) 0.79882(15) 0.5713(2) 0.0989(12) Uani 1 1 d . . . . .
H37 H 0.231474 0.791669 0.603910 0.119 Uiso 1 1 calc R . . . .
C38 C 0.3334(2) 0.82013(13) 0.59461(17) 0.0736(9) Uani 1 1 d . . . . .
C39 C 0.3716(2) 0.82888(12) 0.42193(15) 0.0731(9) Uani 1 1 d . . . . .
H39 H 0.426889 0.840822 0.445418 0.088 Uiso 1 1 calc R . . . .
C40 C 0.3287(3) 0.87088(16) 0.3724(2) 0.1176(15) Uani 1 1 d . . . . .
H40A H 0.274508 0.859933 0.347868 0.176 Uiso 1 1 calc GR . . . .
H40B H 0.356648 0.877643 0.339218 0.176 Uiso 1 1 calc GR . . . .
H40C H 0.327402 0.902023 0.398493 0.176 Uiso 1 1 calc GR . . . .
C41 C 0.3765(3) 0.78019(16) 0.3829(2) 0.1178(15) Uani 1 1 d . . . . .
H41A H 0.403836 0.753730 0.415581 0.177 Uiso 1 1 calc GR . . . .
H41B H 0.405793 0.786987 0.350670 0.177 Uiso 1 1 calc GR . . . .
H41C H 0.323002 0.768550 0.357234 0.177 Uiso 1 1 calc GR . . . .
C42 C 0.3728(2) 0.82555(16) 0.67168(18) 0.0912(12) Uani 1 1 d . . . . .
H42 H 0.425883 0.841488 0.679367 0.109 Uiso 1 1 calc R . . . .
C43 C 0.3861(3) 0.77245(18) 0.7050(2) 0.1277(16) Uani 1 1 d . . . . .
H43A H 0.334979 0.755726 0.697679 0.192 Uiso 1 1 calc GR . . . .
H43B H 0.413563 0.775859 0.754557 0.192 Uiso 1 1 calc GR . . . .
H43C H 0.418325 0.751892 0.684171 0.192 Uiso 1 1 calc GR . . . .
C44 C 0.3270(3) 0.85933(19) 0.7063(2) 0.1417(19) Uani 1 1 d . . . . .
H44A H 0.323063 0.893887 0.687334 0.213 Uiso 1 1 calc GR . . . .
H44B H 0.354728 0.860463 0.756008 0.213 Uiso 1 1 calc GR . . . .
H44C H 0.273844 0.845342 0.697929 0.213 Uiso 1 1 calc GR . . . .
C45 C 0.65507(17) 0.88658(10) 0.71038(14) 0.0552(7) Uani 1 1 d . . . . .
C46 C 0.65388(19) 0.86541(12) 0.77293(15) 0.0652(8) Uani 1 1 d . . . . .
C47 C 0.7219(2) 0.86926(15) 0.83072(17) 0.0875(11) Uani 1 1 d . . . . .
H47 H 0.721334 0.855073 0.873210 0.105 Uiso 1 1 calc R . . . .
C48 C 0.7890(2) 0.89285(16) 0.8276(2) 0.0966(13) Uani 1 1 d . . . . .
H48 H 0.833839 0.895900 0.867739 0.116 Uiso 1 1 calc R . . . .
C49 C 0.7909(2) 0.91187(14) 0.7666(2) 0.0842(11) Uani 1 1 d . . . . .
H49 H 0.838197 0.927366 0.764382 0.101 Uiso 1 1 calc R . . . .
C50 C 0.72565(18) 0.90936(11) 0.70692(16) 0.0641(8) Uani 1 1 d . . . . .
C51 C 0.5830(2) 0.83735(14) 0.78010(17) 0.0778(10) Uani 1 1 d . . . . .
H51 H 0.541762 0.836877 0.733704 0.093 Uiso 1 1 calc R . . . .
C52 C 0.6031(3) 0.78204(15) 0.8019(2) 0.1115(14) Uani 1 1 d . . . . .
H52A H 0.623323 0.764987 0.768333 0.167 Uiso 1 1 calc GR . . . .
H52B H 0.555432 0.764464 0.803875 0.167 Uiso 1 1 calc GR . . . .
H52C H 0.643477 0.781154 0.847371 0.167 Uiso 1 1 calc GR . . . .
C53 C 0.5478(3) 0.86452(19) 0.8291(2) 0.1337(17) Uani 1 1 d . . . . .
H53A H 0.587537 0.866776 0.874830 0.200 Uiso 1 1 calc GR . . . .
H53B H 0.501897 0.845361 0.832274 0.200 Uiso 1 1 calc GR . . . .
H53C H 0.531164 0.898921 0.811828 0.200 Uiso 1 1 calc GR . . . .
C54 C 0.7325(2) 0.93089(13) 0.64075(18) 0.0782(10) Uani 1 1 d . . . . .
H54 H 0.692297 0.913084 0.601983 0.094 Uiso 1 1 calc R . . . .
C55 C 0.7137(3) 0.98769(15) 0.6331(2) 0.1208(15) Uani 1 1 d . . . . .
H55A H 0.658695 0.993210 0.631195 0.181 Uiso 1 1 calc GR . . . .
H55B H 0.721176 1.000300 0.590604 0.181 Uiso 1 1 calc GR . . . .
H55C H 0.749059 1.006074 0.672606 0.181 Uiso 1 1 calc GR . . . .
C56 C 0.8136(2) 0.92188(17) 0.6316(2) 0.1225(15) Uani 1 1 d . . . . .
H56A H 0.853774 0.941931 0.665821 0.184 Uiso 1 1 calc GR . . . .
H56B H 0.811767 0.932376 0.585256 0.184 Uiso 1 1 calc GR . . . .
H56C H 0.827069 0.885598 0.638034 0.184 Uiso 1 1 calc GR . . . .
C57 C 0.69580(17) 0.76508(11) 0.53781(13) 0.0524(7) Uani 1 1 d . . . . .
C58 C 0.67258(17) 0.76689(11) 0.46678(13) 0.0548(7) Uani 1 1 d . . . . .
C59 C 0.64215(17) 0.80218(11) 0.50314(13) 0.0533(7) Uani 1 1 d . . . . .
N8 N 0.53699(17) 0.72413(11) 0.60312(15) 0.0837(8) Uani 1 1 d . . . . .
C61 C 0.7373(3) 0.68860(15) 0.67746(18) 0.1194(16) Uani 1 1 d . . . . .
H61A H 0.740155 0.656727 0.653401 0.179 Uiso 1 1 calc GR . . . .
H61B H 0.681801 0.697917 0.668824 0.179 Uiso 1 1 calc GR . . . .
H61C H 0.763217 0.683994 0.727024 0.179 Uiso 1 1 calc GR . . . .
C62 C 0.7617(3) 0.78035(14) 0.67976(16) 0.1008(13) Uani 1 1 d . . . . .
H62A H 0.782182 0.779165 0.730159 0.151 Uiso 1 1 calc GR . . . .
H62B H 0.704373 0.785805 0.664927 0.151 Uiso 1 1 calc GR . . . .
H62C H 0.786981 0.808384 0.663050 0.151 Uiso 1 1 calc GR . . . .
C63 C 0.8651(2) 0.7194(2) 0.67132(19) 0.162(2) Uani 1 1 d . . . . .
H63A H 0.872985 0.688189 0.647963 0.244 Uiso 1 1 calc GR . . . .
H63B H 0.885883 0.714380 0.721270 0.244 Uiso 1 1 calc GR . . . .
H63C H 0.892904 0.747733 0.658083 0.244 Uiso 1 1 calc GR . . . .
C64 C 0.6832(2) 0.73749(13) 0.35468(15) 0.0737(9) Uani 1 1 d . . . . .
C65 C 0.5938(2) 0.73386(14) 0.31817(16) 0.0893(11) Uani 1 1 d . . . . .
H65A H 0.575573 0.699377 0.323714 0.134 Uiso 1 1 calc GR . . . .
H65B H 0.582339 0.741257 0.269074 0.134 Uiso 1 1 calc GR . . . .
H65C H 0.566465 0.758608 0.338379 0.134 Uiso 1 1 calc GR . . . .
C66 C 0.7141(2) 0.78805(15) 0.33485(17) 0.0944(12) Uani 1 1 d . . . . .
H66A H 0.690330 0.816685 0.351889 0.142 Uiso 1 1 calc GR . . . .
H66B H 0.699943 0.790239 0.284631 0.142 Uiso 1 1 calc GR . . . .
H66C H 0.771759 0.789411 0.355416 0.142 Uiso 1 1 calc GR . . . .
C67 C 0.7253(3) 0.69253(15) 0.33387(17) 0.1064(14) Uani 1 1 d . . . . .
H67A H 0.782618 0.696443 0.354880 0.160 Uiso 1 1 calc GR . . . .
H67B H 0.712001 0.691711 0.283640 0.160 Uiso 1 1 calc GR . . . .
H67C H 0.708333 0.660640 0.349762 0.160 Uiso 1 1 calc GR . . . .
C68 C 0.77923(18) 0.73113(12) 0.65105(13) 0.0624(8) Uani 1 1 d . . . . .
C69 C 0.6065(7) 0.5734(5) 0.7570(6) 0.142(3) Uani 0.5 1 d . U P . .
C70 C 0.6089(8) 0.5827(6) 0.8323(7) 0.158(3) Uani 0.5 1 d . U P . .
C71 C 0.5770(8) 0.6290(6) 0.8320(7) 0.164(3) Uani 0.5 1 d . U P . .
C72 C 0.5690(9) 0.6496(5) 0.7686(8) 0.174(3) Uani 0.5 1 d . U P . .
C73 C 0.3462(4) 0.58102(19) 0.5525(4) 0.166(2) Uani 1 1 d . . . . .
H73A H 0.370133 0.558599 0.592647 0.199 Uiso 1 1 calc R . . . .
H73B H 0.343318 0.561958 0.510095 0.199 Uiso 1 1 calc R . . . .
C74 C 0.2674(4) 0.5969(2) 0.5510(4) 0.189(3) Uani 1 1 d . . . . .
H74A H 0.227315 0.584558 0.508381 0.226 Uiso 1 1 calc R . . . .
H74B H 0.254861 0.582765 0.591060 0.226 Uiso 1 1 calc R . . . .
C75 C 0.2673(4) 0.6519(2) 0.5531(4) 0.172(2) Uani 1 1 d . . . . .
H75A H 0.267387 0.664071 0.598861 0.206 Uiso 1 1 calc R . . . .
H75B H 0.220030 0.665681 0.517622 0.206 Uiso 1 1 calc R . . . .
C76 C 0.3396(3) 0.66782(19) 0.5396(3) 0.1398(18) Uani 1 1 d . . . . .
H76A H 0.328003 0.676668 0.490374 0.168 Uiso 1 1 calc R . . . .
H76B H 0.362963 0.697965 0.567802 0.168 Uiso 1 1 calc R . . . .
C77 C 0.6707(2) 0.90365(13) 0.45804(18) 0.0872(11) Uani 1 1 d . . . . .
H77A H 0.698328 0.917717 0.503707 0.131 Uiso 1 1 calc GR . . . .
H77B H 0.664977 0.930197 0.423130 0.131 Uiso 1 1 calc GR . . . .
H77C H 0.701256 0.875144 0.448628 0.131 Uiso 1 1 calc GR . . . .
C78 C 0.5447(2) 0.86616(14) 0.38282(15) 0.0882(11) Uani 1 1 d . . . . .
H78A H 0.576428 0.840124 0.369491 0.132 Uiso 1 1 calc GR . . . .
H78B H 0.535941 0.894967 0.350793 0.132 Uiso 1 1 calc GR . . . .
H78C H 0.493639 0.851551 0.381382 0.132 Uiso 1 1 calc GR . . . .
C79 C 0.5424(2) 0.92792(12) 0.47558(17) 0.0792(10) Uani 1 1 d . . . . .
H79A H 0.489514 0.915750 0.472873 0.119 Uiso 1 1 calc GR . . . .
H79B H 0.537547 0.956545 0.443771 0.119 Uiso 1 1 calc GR . . . .
H79C H 0.570382 0.939157 0.522667 0.119 Uiso 1 1 calc GR . . . .
C80 C 0.5886(2) 0.88469(12) 0.45596(15) 0.0664(9) Uani 1 1 d . . . . .
N1 N 0.73607(14) 0.62282(8) 0.49770(11) 0.0558(6) Uani 1 1 d . . . . .
N2 N 0.86712(14) 0.67161(9) 0.50699(12) 0.0621(6) Uani 1 1 d . . . . .
N3 N 0.44508(13) 0.85990(8) 0.56569(10) 0.0504(6) Uani 1 1 d . . . . .
N4 N 0.58565(13) 0.88471(8) 0.65056(10) 0.0515(6) Uani 1 1 d . . . . .
N5 N 0.74770(13) 0.73059(8) 0.57456(10) 0.0530(6) Uani 1 1 d . . . . .
N6 N 0.70367(14) 0.73459(9) 0.43128(11) 0.0586(6) Uani 1 1 d . . . . .
N7 N 0.59566(14) 0.84245(8) 0.50791(11) 0.0532(6) Uani 1 1 d . . . . .
C60 C 0.54653(17) 0.76679(12) 0.59541(14) 0.0562(7) Uani 1 1 d . . . . .
Na1 Na 0.52664(10) 0.63554(5) 0.60367(8) 0.1020(5) Uani 1 1 d . . . . .
O1 O 0.5495(2) 0.60927(13) 0.71367(18) 0.1516(13) Uani 1 1 d . . . . .
O2 O 0.39230(18) 0.62566(12) 0.55739(17) 0.1258(10) Uani 1 1 d . . . . .
C69A C 0.5518(7) 0.5573(5) 0.7413(6) 0.142(3) Uani 0.5 1 d . . P . .
C71A C 0.5300(8) 0.6156(6) 0.8210(7) 0.164(3) Uani 0.5 1 d . . P . .
C72A C 0.5003(8) 0.6359(5) 0.7519(8) 0.174(3) Uani 0.5 1 d . . P . .
C70A C 0.5615(8) 0.5637(5) 0.8166(7) 0.158(3) Uani 0.5 1 d . . P . .
H8 H 0.538(2) 0.5142(13) 0.5774(17) 0.099(12) Uiso 1 1 d . . . . .
H9 H 0.490(2) 0.5690(12) 0.4842(16) 0.089(11) Uiso 1 1 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
Al1 N1 1.837(3) . ?
Al1 N2 1.841(3) . ?
Al1 N5 1.901(2) . ?
Al1 N6 1.952(2) . ?
Al2 N3 1.836(2) . ?
Al2 N4 1.840(2) . ?
Al2 N7 1.875(2) . ?
Al2 C60 1.989(3) . ?
C1 C2 1.350(4) . ?
C1 C3 1.514(4) . ?
C1 N1 1.434(4) . ?
C2 C4 1.516(4) . ?
C2 N2 1.432(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.410(4) . ?
C5 C10 1.410(4) . ?
C5 N1 1.429(4) . ?
C6 C7 1.405(4) . ?
C6 C11 1.514(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.368(5) . ?
C8 C9 1.359(5) . ?
C8 Na1 2.952(4) . ?
C8 H8 0.96(3) . ?
C9 C10 1.396(4) . ?
C9 Na1 2.759(4) . ?
C9 H9 1.01(3) . ?
C10 C14 1.512(4) . ?
C11 H11 1.0000 . ?
C11 C12 1.541(4) . ?
C11 C13 1.531(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.541(4) . ?
C14 C16 1.533(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.413(5) . ?
C17 C22 1.436(5) . ?
C17 N2 1.426(4) . ?
C18 C19 1.405(5) . ?
C18 C23 1.503(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.366(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(5) . ?
C22 C26 1.522(5) . ?
C23 H23 1.0000 . ?
C23 C24 1.532(5) . ?
C23 C25 1.534(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.542(5) . ?
C26 C28 1.543(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.349(4) . ?
C29 C31 1.512(4) . ?
C29 N3 1.436(3) . ?
C30 C32 1.513(4) . ?
C30 N4 1.430(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.413(4) . ?
C33 C38 1.411(4) . ?
C33 N3 1.434(3) . ?
C34 C35 1.393(5) . ?
C34 C39 1.500(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.361(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.362(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.397(5) . ?
C38 C42 1.517(5) . ?
C39 H39 1.0000 . ?
C39 C40 1.527(4) . ?
C39 C41 1.524(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 1.0000 . ?
C42 C43 1.536(5) . ?
C42 C44 1.526(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.403(4) . ?
C45 C50 1.416(4) . ?
C45 N4 1.439(3) . ?
C46 C47 1.403(4) . ?
C46 C51 1.510(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.367(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.357(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.395(4) . ?
C50 C54 1.509(4) . ?
C51 H51 1.0000 . ?
C51 C52 1.526(5) . ?
C51 C53 1.522(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54 1.0000 . ?
C54 C55 1.524(5) . ?
C54 C56 1.536(5) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.381(4) . ?
C57 C59 1.391(4) . ?
C57 N5 1.341(3) . ?
C58 C59 1.402(4) . ?
C58 N6 1.346(3) . ?
C59 N7 1.366(3) . ?
N8 C60 1.150(3) . ?
N8 Na1 2.331(3) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 C68 1.534(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 C68 1.493(4) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 C68 1.486(5) . ?
C64 C65 1.533(5) . ?
C64 C66 1.540(5) . ?
C64 C67 1.531(4) . ?
C64 N6 1.496(3) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 N5 1.487(3) . ?
C69 C70 1.548(15) . ?
C69 O1 1.461(12) . ?
C69 C69A 1.017(13) . ?
C69 C70A 1.681(17) . ?
C70 C71 1.340(16) . ?
C70 C69A 1.936(18) . ?
C70 C71A 1.604(19) . ?
C70 C70A 0.946(15) . ?
C71 C72 1.372(16) . ?
C71 C71A 0.871(17) . ?
C71 C72A 1.78(2) . ?
C71 C70A 1.75(2) . ?
C72 O1 1.501(14) . ?
C72 C71A 1.705(19) . ?
C72 C72A 1.216(16) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.457(6) . ?
C73 O2 1.416(5) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.442(7) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.464(6) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 O2 1.422(5) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77 C80 1.536(4) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C78 C80 1.532(4) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C79 C80 1.529(4) . ?
C80 N7 1.513(3) . ?
Na1 O1 2.266(4) . ?
Na1 O2 2.294(4) . ?
O1 C69A 1.472(12) . ?
O1 C72A 1.519(14) . ?
C69A C70A 1.507(15) . ?
C71A C72A 1.446(16) . ?
C71A C70A 1.487(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
N1 Al1 N2 90.80(12) . . ?
N1 Al1 N5 118.35(11) . . ?
N1 Al1 N6 115.54(11) . . ?
N2 Al1 N5 122.19(11) . . ?
N2 Al1 N6 119.63(11) . . ?
N5 Al1 N6 92.72(11) . . ?
N3 Al2 N4 91.72(10) . . ?
N3 Al2 N7 125.29(11) . . ?
N3 Al2 C60 102.50(12) . . ?
N4 Al2 N7 118.03(11) . . ?
N4 Al2 C60 118.44(11) . . ?
N7 Al2 C60 101.24(11) . . ?
C2 C1 C3 124.7(3) . . ?
C2 C1 N1 116.2(3) . . ?
N1 C1 C3 117.8(3) . . ?
C1 C2 C4 124.3(3) . . ?
C1 C2 N2 116.4(3) . . ?
N2 C2 C4 118.0(3) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N1 121.4(3) . . ?
C10 C5 C6 118.9(3) . . ?
C10 C5 N1 119.7(3) . . ?
C5 C6 C11 122.8(3) . . ?
C7 C6 C5 118.6(3) . . ?
C7 C6 C11 118.5(3) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 C6 121.9(4) . . ?
C8 C7 H7 119.1 . . ?
C7 C8 Na1 106.0(2) . . ?
C7 C8 H8 121(2) . . ?
C9 C8 C7 119.5(4) . . ?
C9 C8 Na1 68.4(2) . . ?
C9 C8 H8 119(2) . . ?
Na1 C8 H8 99(2) . . ?
C8 C9 C10 121.6(4) . . ?
C8 C9 Na1 84.3(2) . . ?
C8 C9 H9 119.5(19) . . ?
C10 C9 Na1 98.7(2) . . ?
C10 C9 H9 118.8(18) . . ?
Na1 C9 H9 88.1(18) . . ?
C5 C10 C14 122.2(3) . . ?
C9 C10 C5 119.5(3) . . ?
C9 C10 C14 118.2(3) . . ?
C6 C11 H11 107.7 . . ?
C6 C11 C12 112.6(3) . . ?
C6 C11 C13 112.0(3) . . ?
C12 C11 H11 107.7 . . ?
C13 C11 H11 107.7 . . ?
C13 C11 C12 108.9(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 107.7 . . ?
C10 C14 C15 111.2(3) . . ?
C10 C14 C16 112.1(3) . . ?
C15 C14 H14 107.7 . . ?
C16 C14 H14 107.7 . . ?
C16 C14 C15 110.3(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 118.8(3) . . ?
C18 C17 N2 118.9(3) . . ?
N2 C17 C22 122.3(3) . . ?
C17 C18 C23 122.2(3) . . ?
C19 C18 C17 119.4(4) . . ?
C19 C18 C23 118.3(4) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.1(5) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(5) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.6(5) . . ?
C22 C21 H21 119.2 . . ?
C17 C22 C26 124.7(3) . . ?
C21 C22 C17 118.8(4) . . ?
C21 C22 C26 116.4(4) . . ?
C18 C23 H23 107.4 . . ?
C18 C23 C24 110.7(3) . . ?
C18 C23 C25 112.6(4) . . ?
C24 C23 H23 107.4 . . ?
C24 C23 C25 111.2(4) . . ?
C25 C23 H23 107.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26 108.1 . . ?
C22 C26 C27 110.2(3) . . ?
C22 C26 C28 112.1(4) . . ?
C27 C26 H26 108.1 . . ?
C27 C26 C28 110.1(3) . . ?
C28 C26 H26 108.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C31 125.2(3) . . ?
C30 C29 N3 116.5(2) . . ?
N3 C29 C31 117.7(2) . . ?
C29 C30 C32 123.3(3) . . ?
C29 C30 N4 116.9(2) . . ?
N4 C30 C32 119.5(2) . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N3 120.3(3) . . ?
C38 C33 C34 118.2(3) . . ?
C38 C33 N3 121.5(3) . . ?
C33 C34 C39 122.0(3) . . ?
C35 C34 C33 119.2(3) . . ?
C35 C34 C39 118.8(3) . . ?
C34 C35 H35 118.6 . . ?
C36 C35 C34 122.7(4) . . ?
C36 C35 H35 118.6 . . ?
C35 C36 H36 121.0 . . ?
C35 C36 C37 118.0(4) . . ?
C37 C36 H36 121.0 . . ?
C36 C37 H37 118.6 . . ?
C36 C37 C38 122.9(4) . . ?
C38 C37 H37 118.6 . . ?
C33 C38 C42 123.0(3) . . ?
C37 C38 C33 118.8(3) . . ?
C37 C38 C42 118.1(3) . . ?
C34 C39 H39 107.6 . . ?
C34 C39 C40 111.4(3) . . ?
C34 C39 C41 111.6(3) . . ?
C40 C39 H39 107.6 . . ?
C41 C39 H39 107.6 . . ?
C41 C39 C40 110.9(3) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 H42 107.7 . . ?
C38 C42 C43 109.4(3) . . ?
C38 C42 C44 113.5(3) . . ?
C43 C42 H42 107.7 . . ?
C44 C42 H42 107.7 . . ?
C44 C42 C43 110.4(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C50 119.0(3) . . ?
C46 C45 N4 120.3(3) . . ?
C50 C45 N4 120.6(3) . . ?
C45 C46 C51 122.6(3) . . ?
C47 C46 C45 118.8(3) . . ?
C47 C46 C51 118.6(3) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 C46 121.9(4) . . ?
C48 C47 H47 119.1 . . ?
C47 C48 H48 120.4 . . ?
C49 C48 C47 119.3(3) . . ?
C49 C48 H48 120.4 . . ?
C48 C49 H49 119.0 . . ?
C48 C49 C50 122.1(4) . . ?
C50 C49 H49 119.0 . . ?
C45 C50 C54 122.1(3) . . ?
C49 C50 C45 118.9(3) . . ?
C49 C50 C54 119.0(3) . . ?
C46 C51 H51 107.4 . . ?
C46 C51 C52 111.5(3) . . ?
C46 C51 C53 111.8(3) . . ?
C52 C51 H51 107.4 . . ?
C53 C51 H51 107.4 . . ?
C53 C51 C52 111.1(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54 107.2 . . ?
C50 C54 C55 112.3(3) . . ?
C50 C54 C56 113.6(3) . . ?
C55 C54 H54 107.2 . . ?
C55 C54 C56 108.8(3) . . ?
C56 C54 H54 107.2 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C59 60.8(2) . . ?
N5 C57 C58 122.4(3) . . ?
N5 C57 C59 176.8(3) . . ?
C57 C58 C59 59.96(19) . . ?
N6 C58 C57 120.7(3) . . ?
N6 C58 C59 177.6(3) . . ?
C57 C59 C58 59.29(19) . . ?
N7 C59 C57 147.1(2) . . ?
N7 C59 C58 153.6(3) . . ?
C60 N8 Na1 170.3(3) . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C68 C61 H61A 109.5 . . ?
C68 C61 H61B 109.5 . . ?
C68 C61 H61C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C68 C62 H62A 109.5 . . ?
C68 C62 H62B 109.5 . . ?
C68 C62 H62C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C68 C63 H63A 109.5 . . ?
C68 C63 H63B 109.5 . . ?
C68 C63 H63C 109.5 . . ?
C65 C64 C66 109.2(3) . . ?
C67 C64 C65 110.1(3) . . ?
C67 C64 C66 109.9(3) . . ?
N6 C64 C65 112.2(3) . . ?
N6 C64 C66 109.4(3) . . ?
N6 C64 C67 106.0(3) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C62 C68 C61 107.6(3) . . ?
C63 C68 C61 109.0(4) . . ?
C63 C68 C62 113.4(3) . . ?
C63 C68 N5 107.6(2) . . ?
N5 C68 C61 107.6(3) . . ?
N5 C68 C62 111.5(2) . . ?
C70 C69 C70A 33.7(6) . . ?
O1 C69 C70 107.3(9) . . ?
O1 C69 C70A 97.9(8) . . ?
C69A C69 C70 95.8(12) . . ?
C69A C69 O1 70.3(10) . . ?
C69A C69 C70A 62.3(10) . . ?
C69 C70 C69A 31.5(6) . . ?
C69 C70 C71A 101.4(10) . . ?
C71 C70 C69 105.2(12) . . ?
C71 C70 C69A 102.5(10) . . ?
C71 C70 C71A 32.9(8) . . ?
C71A C70 C69A 83.0(8) . . ?
C70A C70 C69 80.9(14) . . ?
C70A C70 C71 98.3(16) . . ?
C70A C70 C69A 49.6(11) . . ?
C70A C70 C71A 65.5(12) . . ?
C70 C71 C72 106.0(14) . . ?
C70 C71 C72A 107.2(11) . . ?
C70 C71 C70A 32.4(7) . . ?
C72 C71 C72A 43.0(8) . . ?
C72 C71 C70A 104.6(11) . . ?
C71A C71 C70 90.5(18) . . ?
C71A C71 C72 96.4(18) . . ?
C71A C71 C72A 53.7(14) . . ?
C71A C71 C70A 58.3(14) . . ?
C70A C71 C72A 84.4(8) . . ?
C71 C72 O1 111.2(12) . . ?
C71 C72 C71A 30.5(8) . . ?
O1 C72 C71A 93.5(9) . . ?
C72A C72 C71 86.7(13) . . ?
C72A C72 O1 67.0(10) . . ?
C72A C72 C71A 56.4(9) . . ?
H73A C73 H73B 108.5 . . ?
C74 C73 H73A 110.2 . . ?
C74 C73 H73B 110.2 . . ?
O2 C73 H73A 110.2 . . ?
O2 C73 H73B 110.2 . . ?
O2 C73 C74 107.4(4) . . ?
C73 C74 H74A 110.3 . . ?
C73 C74 H74B 110.3 . . ?
H74A C74 H74B 108.5 . . ?
C75 C74 C73 107.2(5) . . ?
C75 C74 H74A 110.3 . . ?
C75 C74 H74B 110.3 . . ?
C74 C75 H75A 110.6 . . ?
C74 C75 H75B 110.6 . . ?
C74 C75 C76 105.7(5) . . ?
H75A C75 H75B 108.7 . . ?
C76 C75 H75A 110.6 . . ?
C76 C75 H75B 110.6 . . ?
C75 C76 H76A 110.5 . . ?
C75 C76 H76B 110.5 . . ?
H76A C76 H76B 108.7 . . ?
O2 C76 C75 106.3(4) . . ?
O2 C76 H76A 110.5 . . ?
O2 C76 H76B 110.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C80 C77 H77A 109.5 . . ?
C80 C77 H77B 109.5 . . ?
C80 C77 H77C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C78 H78A 109.5 . . ?
C80 C78 H78B 109.5 . . ?
C80 C78 H78C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
C80 C79 H79C 109.5 . . ?
C78 C80 C77 108.4(3) . . ?
C79 C80 C77 110.0(3) . . ?
C79 C80 C78 110.0(3) . . ?
N7 C80 C77 110.6(3) . . ?
N7 C80 C78 111.0(3) . . ?
N7 C80 C79 106.8(2) . . ?
C1 N1 Al1 104.53(19) . . ?
C5 N1 Al1 136.11(19) . . ?
C5 N1 C1 118.8(2) . . ?
C2 N2 Al1 104.2(2) . . ?
C17 N2 Al1 135.7(2) . . ?
C17 N2 C2 119.4(3) . . ?
C29 N3 Al2 105.96(17) . . ?
C33 N3 Al2 133.86(19) . . ?
C33 N3 C29 117.1(2) . . ?
C30 N4 Al2 106.09(17) . . ?
C30 N4 C45 117.5(2) . . ?
C45 N4 Al2 135.39(18) . . ?
C57 N5 Al1 102.21(17) . . ?
C57 N5 C68 123.2(2) . . ?
C68 N5 Al1 134.58(19) . . ?
C58 N6 Al1 101.34(17) . . ?
C58 N6 C64 122.0(2) . . ?
C64 N6 Al1 136.6(2) . . ?
C59 N7 Al2 118.37(17) . . ?
C59 N7 C80 115.6(2) . . ?
C80 N7 Al2 126.02(19) . . ?
N8 C60 Al2 172.4(3) . . ?
C9 Na1 C8 27.28(10) . . ?
N8 Na1 C8 148.74(13) . . ?
N8 Na1 C9 128.25(13) . . ?
O1 Na1 C8 91.19(13) . . ?
O1 Na1 C9 118.38(14) . . ?
O1 Na1 N8 108.57(13) . . ?
O1 Na1 O2 102.10(15) . . ?
O2 Na1 C8 98.46(13) . . ?
O2 Na1 C9 90.10(13) . . ?
O2 Na1 N8 100.63(12) . . ?
C69 O1 C72 92.7(8) . . ?
C69 O1 Na1 132.1(5) . . ?
C69 O1 C69A 40.6(5) . . ?
C69 O1 C72A 112.8(8) . . ?
C72 O1 Na1 117.1(6) . . ?
C72 O1 C72A 47.5(6) . . ?
C69A O1 C72 113.1(8) . . ?
C69A O1 Na1 129.7(5) . . ?
C69A O1 C72A 100.2(7) . . ?
C72A O1 Na1 115.0(6) . . ?
C73 O2 C76 107.6(4) . . ?
C73 O2 Na1 129.0(3) . . ?
C76 O2 Na1 122.5(3) . . ?
C69 C69A C70 52.7(9) . . ?
C69 C69A O1 69.1(10) . . ?
C69 C69A C70A 81.0(12) . . ?
O1 C69A C70 89.6(7) . . ?
O1 C69A C70A 105.7(9) . . ?
C70A C69A C70 28.6(6) . . ?
C70 C71A C72 81.7(9) . . ?
C71 C71A C70 56.6(14) . . ?
C71 C71A C72 53.1(14) . . ?
C71 C71A C72A 97.3(18) . . ?
C71 C71A C70A 91.9(18) . . ?
C72A C71A C70 111.6(11) . . ?
C72A C71A C72 44.5(7) . . ?
C72A C71A C70A 107.8(12) . . ?
C70A C71A C70 35.4(7) . . ?
C70A C71A C72 101.7(10) . . ?
C72 C72A C71 50.3(9) . . ?
C72 C72A O1 65.5(10) . . ?
C72 C72A C71A 79.2(12) . . ?
O1 C72A C71 91.6(9) . . ?
C71A C72A C71 29.0(7) . . ?
C71A C72A O1 104.2(11) . . ?
C69 C70A C71 84.1(9) . . ?
C70 C70A C69 65.4(12) . . ?
C70 C70A C71 49.4(11) . . ?
C70 C70A C69A 101.8(15) . . ?
C70 C70A C71A 79.1(14) . . ?
C69A C70A C69 36.7(6) . . ?
C69A C70A C71 104.7(10) . . ?
C71A C70A C69 100.5(10) . . ?
C71A C70A C71 29.9(7) . . ?
C71A C70A C69A 104.0(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 N2 Al1 -19.8(3) . . . . ?
C1 C2 N2 C17 152.0(3) . . . . ?
C2 C1 N1 Al1 18.0(3) . . . . ?
C2 C1 N1 C5 -154.8(3) . . . . ?
C3 C1 C2 C4 1.0(5) . . . . ?
C3 C1 C2 N2 167.6(3) . . . . ?
C3 C1 N1 Al1 -149.3(2) . . . . ?
C3 C1 N1 C5 37.9(4) . . . . ?
C4 C2 N2 Al1 147.7(2) . . . . ?
C4 C2 N2 C17 -40.6(4) . . . . ?
C5 C6 C7 C8 -0.2(5) . . . . ?
C5 C6 C11 C12 135.8(3) . . . . ?
C5 C6 C11 C13 -101.0(4) . . . . ?
C5 C10 C14 C15 113.9(3) . . . . ?
C5 C10 C14 C16 -122.2(3) . . . . ?
C6 C5 C10 C9 1.4(4) . . . . ?
C6 C5 C10 C14 -175.8(3) . . . . ?
C6 C5 N1 Al1 -102.5(3) . . . . ?
C6 C5 N1 C1 67.4(3) . . . . ?
C6 C7 C8 C9 0.6(6) . . . . ?
C6 C7 C8 Na1 -73.3(4) . . . . ?
C7 C6 C11 C12 -42.4(4) . . . . ?
C7 C6 C11 C13 80.7(4) . . . . ?
C7 C8 C9 C10 0.0(6) . . . . ?
C7 C8 C9 Na1 -96.7(4) . . . . ?
C8 C9 C10 C5 -1.0(5) . . . . ?
C8 C9 C10 C14 176.3(3) . . . . ?
C9 C10 C14 C15 -63.3(4) . . . . ?
C9 C10 C14 C16 60.6(4) . . . . ?
C10 C5 C6 C7 -0.8(4) . . . . ?
C10 C5 C6 C11 -179.0(3) . . . . ?
C10 C5 N1 Al1 77.2(4) . . . . ?
C10 C5 N1 C1 -112.9(3) . . . . ?
C11 C6 C7 C8 178.1(3) . . . . ?
C17 C18 C19 C20 1.8(6) . . . . ?
C17 C18 C23 C24 -116.2(4) . . . . ?
C17 C18 C23 C25 118.7(4) . . . . ?
C17 C22 C26 C27 -119.6(4) . . . . ?
C17 C22 C26 C28 117.4(4) . . . . ?
C18 C17 C22 C21 0.8(5) . . . . ?
C18 C17 C22 C26 177.8(3) . . . . ?
C18 C17 N2 Al1 -59.4(4) . . . . ?
C18 C17 N2 C2 132.1(3) . . . . ?
C18 C19 C20 C21 1.1(8) . . . . ?
C19 C18 C23 C24 60.7(5) . . . . ?
C19 C18 C23 C25 -64.4(5) . . . . ?
C19 C20 C21 C22 -3.1(8) . . . . ?
C20 C21 C22 C17 2.1(6) . . . . ?
C20 C21 C22 C26 -175.1(4) . . . . ?
C21 C22 C26 C27 57.4(5) . . . . ?
C21 C22 C26 C28 -65.6(5) . . . . ?
C22 C17 C18 C19 -2.7(5) . . . . ?
C22 C17 C18 C23 174.2(3) . . . . ?
C22 C17 N2 Al1 117.3(3) . . . . ?
C22 C17 N2 C2 -51.2(4) . . . . ?
C23 C18 C19 C20 -175.2(4) . . . . ?
C29 C30 N4 Al2 9.2(3) . . . . ?
C29 C30 N4 C45 -161.0(3) . . . . ?
C30 C29 N3 Al2 -13.4(3) . . . . ?
C30 C29 N3 C33 149.6(3) . . . . ?
C31 C29 C30 C32 6.4(5) . . . . ?
C31 C29 C30 N4 -167.5(3) . . . . ?
C31 C29 N3 Al2 157.8(2) . . . . ?
C31 C29 N3 C33 -39.2(3) . . . . ?
C32 C30 N4 Al2 -165.0(2) . . . . ?
C32 C30 N4 C45 24.9(4) . . . . ?
C33 C34 C35 C36 -0.2(6) . . . . ?
C33 C34 C39 C40 -110.1(4) . . . . ?
C33 C34 C39 C41 125.4(3) . . . . ?
C33 C38 C42 C43 -113.0(4) . . . . ?
C33 C38 C42 C44 123.2(4) . . . . ?
C34 C33 C38 C37 -5.6(5) . . . . ?
C34 C33 C38 C42 170.8(3) . . . . ?
C34 C33 N3 Al2 -75.4(3) . . . . ?
C34 C33 N3 C29 127.5(3) . . . . ?
C34 C35 C36 C37 -2.7(7) . . . . ?
C35 C34 C39 C40 69.0(4) . . . . ?
C35 C34 C39 C41 -55.4(4) . . . . ?
C35 C36 C37 C38 1.3(7) . . . . ?
C36 C37 C38 C33 2.9(6) . . . . ?
C36 C37 C38 C42 -173.7(4) . . . . ?
C37 C38 C42 C43 63.4(5) . . . . ?
C37 C38 C42 C44 -60.4(5) . . . . ?
C38 C33 C34 C35 4.4(5) . . . . ?
C38 C33 C34 C39 -176.5(3) . . . . ?
C38 C33 N3 Al2 105.8(3) . . . . ?
C38 C33 N3 C29 -51.3(4) . . . . ?
C39 C34 C35 C36 -179.3(4) . . . . ?
C45 C46 C47 C48 -0.2(5) . . . . ?
C45 C46 C51 C52 118.6(3) . . . . ?
C45 C46 C51 C53 -116.4(4) . . . . ?
C45 C50 C54 C55 93.3(4) . . . . ?
C45 C50 C54 C56 -142.5(3) . . . . ?
C46 C45 C50 C49 -2.5(4) . . . . ?
C46 C45 C50 C54 177.3(3) . . . . ?
C46 C45 N4 Al2 -93.3(3) . . . . ?
C46 C45 N4 C30 73.2(3) . . . . ?
C46 C47 C48 C49 -1.9(6) . . . . ?
C47 C46 C51 C52 -59.7(4) . . . . ?
C47 C46 C51 C53 65.4(4) . . . . ?
C47 C48 C49 C50 1.8(6) . . . . ?
C48 C49 C50 C45 0.5(5) . . . . ?
C48 C49 C50 C54 -179.4(3) . . . . ?
C49 C50 C54 C55 -86.8(4) . . . . ?
C49 C50 C54 C56 37.3(4) . . . . ?
C50 C45 C46 C47 2.4(4) . . . . ?
C50 C45 C46 C51 -175.9(3) . . . . ?
C50 C45 N4 Al2 86.2(3) . . . . ?
C50 C45 N4 C30 -107.3(3) . . . . ?
C51 C46 C47 C48 178.2(3) . . . . ?
C57 C58 C59 N7 -178.9(6) . . . . ?
C57 C58 N6 Al1 6.4(3) . . . . ?
C57 C58 N6 C64 -176.5(3) . . . . ?
C57 C59 N7 Al2 -35.3(6) . . . . ?
C57 C59 N7 C80 144.3(4) . . . . ?
C58 C57 C59 N7 179.1(5) . . . . ?
C58 C57 N5 Al1 -3.6(3) . . . . ?
C58 C57 N5 C68 174.0(3) . . . . ?
C58 C59 N7 Al2 143.0(5) . . . . ?
C58 C59 N7 C80 -37.4(7) . . . . ?
C59 C57 C58 N6 177.3(3) . . . . ?
C61 C68 N5 Al1 -79.1(4) . . . . ?
C61 C68 N5 C57 104.2(3) . . . . ?
C62 C68 N5 Al1 163.1(2) . . . . ?
C62 C68 N5 C57 -13.6(4) . . . . ?
C63 C68 N5 Al1 38.2(4) . . . . ?
C63 C68 N5 C57 -138.5(4) . . . . ?
C65 C64 N6 Al1 120.0(3) . . . . ?
C65 C64 N6 C58 -55.9(4) . . . . ?
C66 C64 N6 Al1 -118.6(3) . . . . ?
C66 C64 N6 C58 65.5(4) . . . . ?
C67 C64 N6 Al1 -0.1(4) . . . . ?
C67 C64 N6 C58 -176.0(3) . . . . ?
C69 C70 C71 C72 -9.4(16) . . . . ?
C69 C70 C71 C71A 87.5(19) . . . . ?
C69 C70 C71 C72A 35.6(15) . . . . ?
C69 C70 C71 C70A 82.7(15) . . . . ?
C69 C70 C71A C71 -100(2) . . . . ?
C69 C70 C71A C72 -49.6(11) . . . . ?
C69 C70 C71A C72A -16.1(16) . . . . ?
C69 C70 C71A C70A 74.4(14) . . . . ?
C69 C70 C70A C71 -104.2(12) . . . . ?
C69 C70 C70A C69A -4.8(12) . . . . ?
C69 C70 C70A C71A -107.0(9) . . . . ?
C69 O1 C69A C70 49.8(9) . . . . ?
C69 O1 C69A C70A 73.7(11) . . . . ?
C69 O1 C72A C71 27.3(11) . . . . ?
C69 O1 C72A C72 71.6(12) . . . . ?
C69 O1 C72A C71A 0.8(13) . . . . ?
C69 C69A C70A C70 7.4(19) . . . . ?
C69 C69A C70A C71 58.1(14) . . . . ?
C69 C69A C70A C71A 88.9(14) . . . . ?
C70 C69 O1 C72 33.2(11) . . . . ?
C70 C69 O1 Na1 164.4(6) . . . . ?
C70 C69 O1 C69A -90.0(12) . . . . ?
C70 C69 O1 C72A -11.2(12) . . . . ?
C70 C69 C69A O1 106.3(9) . . . . ?
C70 C69 C69A C70A -4.4(11) . . . . ?
C70 C69 C70A C71 47.7(12) . . . . ?
C70 C69 C70A C69A 172(2) . . . . ?
C70 C69 C70A C71A 72.8(14) . . . . ?
C70 C71 C72 O1 34.5(16) . . . . ?
C70 C71 C72 C71A 92.4(19) . . . . ?
C70 C71 C72 C72A 98.3(15) . . . . ?
C70 C71 C71A C72 -106.2(15) . . . . ?
C70 C71 C71A C72A -111.2(13) . . . . ?
C70 C71 C71A C70A -3.0(15) . . . . ?
C70 C71 C72A C72 -95.2(17) . . . . ?
C70 C71 C72A O1 -39.5(14) . . . . ?
C70 C71 C72A C71A 77.5(19) . . . . ?
C70 C71 C70A C69 -62.4(14) . . . . ?
C70 C71 C70A C69A -93.0(17) . . . . ?
C70 C71 C70A C71A 174(3) . . . . ?
C70 C69A C70A C69 -7.4(19) . . . . ?
C70 C69A C70A C71 50.7(12) . . . . ?
C70 C69A C70A C71A 81.6(16) . . . . ?
C70 C71A C72A C71 -56.9(14) . . . . ?
C70 C71A C72A C72 -51.2(16) . . . . ?
C70 C71A C72A O1 9.8(16) . . . . ?
C70 C71A C70A C69 -62.1(12) . . . . ?
C70 C71A C70A C71 -4(2) . . . . ?
C70 C71A C70A C69A -99.6(15) . . . . ?
C71 C70 C71A C72 50.9(15) . . . . ?
C71 C70 C71A C72A 84.4(19) . . . . ?
C71 C70 C71A C70A 175(3) . . . . ?
C71 C70 C70A C69 104.2(12) . . . . ?
C71 C70 C70A C69A 99.4(13) . . . . ?
C71 C70 C70A C71A -2.8(14) . . . . ?
C71 C72 O1 C69 -42.2(13) . . . . ?
C71 C72 O1 Na1 176.6(9) . . . . ?
C71 C72 O1 C69A -5.9(15) . . . . ?
C71 C72 O1 C72A 76.6(13) . . . . ?
C71 C72 C71A C70 -54.1(16) . . . . ?
C71 C72 C71A C72A 173(3) . . . . ?
C71 C72 C71A C70A -83.5(19) . . . . ?
C71 C72 C72A O1 -114.8(10) . . . . ?
C71 C72 C72A C71A -3.6(13) . . . . ?
C71 C71A C72A C72 6(2) . . . . ?
C71 C71A C72A O1 67(2) . . . . ?
C71 C71A C70A C69 -57.8(19) . . . . ?
C71 C71A C70A C70 4(2) . . . . ?
C71 C71A C70A C69A -95.3(19) . . . . ?
C72 C71 C71A C70 106.2(15) . . . . ?
C72 C71 C71A C72A -5.0(18) . . . . ?
C72 C71 C71A C70A 103.2(13) . . . . ?
C72 C71 C72A O1 55.8(12) . . . . ?
C72 C71 C72A C71A 173(3) . . . . ?
C72 C71 C70A C69 34.7(13) . . . . ?
C72 C71 C70A C70 97.0(19) . . . . ?
C72 C71 C70A C69A 4.0(16) . . . . ?
C72 C71 C70A C71A -88.6(19) . . . . ?
C72 O1 C69A C69 -65.3(13) . . . . ?
C72 O1 C69A C70 -15.5(10) . . . . ?
C72 O1 C69A C70A 8.4(12) . . . . ?
C72 O1 C72A C71 -44.4(9) . . . . ?
C72 O1 C72A C71A -70.8(12) . . . . ?
C72 C71A C72A C71 -6(2) . . . . ?
C72 C71A C72A O1 61.1(10) . . . . ?
C72 C71A C70A C69 -5.2(13) . . . . ?
C72 C71A C70A C70 57.0(16) . . . . ?
C72 C71A C70A C71 52.6(14) . . . . ?
C72 C71A C70A C69A -42.6(13) . . . . ?
C73 C74 C75 C76 13.0(8) . . . . ?
C74 C73 O2 C76 -16.0(7) . . . . ?
C74 C73 O2 Na1 153.2(4) . . . . ?
C74 C75 C76 O2 -22.8(7) . . . . ?
C75 C76 O2 C73 24.2(6) . . . . ?
C75 C76 O2 Na1 -145.9(4) . . . . ?
C77 C80 N7 Al2 125.5(2) . . . . ?
C77 C80 N7 C59 -54.0(3) . . . . ?
C78 C80 N7 Al2 -114.1(3) . . . . ?
C78 C80 N7 C59 66.3(3) . . . . ?
C79 C80 N7 Al2 5.8(3) . . . . ?
C79 C80 N7 C59 -173.7(3) . . . . ?
N1 Al1 N2 C2 24.70(19) . . . . ?
N1 Al1 N2 C17 -145.0(3) . . . . ?
N1 C1 C2 C4 -165.3(3) . . . . ?
N1 C1 C2 N2 1.3(4) . . . . ?
N1 C5 C6 C7 178.9(3) . . . . ?
N1 C5 C6 C11 0.7(4) . . . . ?
N1 C5 C10 C9 -178.3(3) . . . . ?
N1 C5 C10 C14 4.5(4) . . . . ?
N2 Al1 N1 C1 -24.13(18) . . . . ?
N2 Al1 N1 C5 146.7(3) . . . . ?
N2 C17 C18 C19 174.1(3) . . . . ?
N2 C17 C18 C23 -9.0(5) . . . . ?
N2 C17 C22 C21 -175.9(3) . . . . ?
N2 C17 C22 C26 1.1(5) . . . . ?
N3 Al2 N4 C30 -13.86(18) . . . . ?
N3 Al2 N4 C45 153.7(3) . . . . ?
N3 Al2 N7 C59 -137.2(2) . . . . ?
N3 Al2 N7 C80 43.3(3) . . . . ?
N3 C29 C30 C32 176.8(3) . . . . ?
N3 C29 C30 N4 2.9(4) . . . . ?
N3 C33 C34 C35 -174.5(3) . . . . ?
N3 C33 C34 C39 4.6(4) . . . . ?
N3 C33 C38 C37 173.2(3) . . . . ?
N3 C33 C38 C42 -10.4(5) . . . . ?
N4 Al2 N3 C29 15.22(17) . . . . ?
N4 Al2 N3 C33 -143.6(2) . . . . ?
N4 Al2 N7 C59 108.1(2) . . . . ?
N4 Al2 N7 C80 -71.4(3) . . . . ?
N4 C45 C46 C47 -178.1(3) . . . . ?
N4 C45 C46 C51 3.6(4) . . . . ?
N4 C45 C50 C49 178.0(3) . . . . ?
N4 C45 C50 C54 -2.1(4) . . . . ?
N5 Al1 N1 C1 -151.92(17) . . . . ?
N5 Al1 N1 C5 18.9(3) . . . . ?
N5 Al1 N2 C2 149.44(17) . . . . ?
N5 Al1 N2 C17 -20.3(3) . . . . ?
N5 C57 C58 C59 -179.5(3) . . . . ?
N5 C57 C58 N6 -2.2(4) . . . . ?
N6 Al1 N1 C1 99.55(19) . . . . ?
N6 Al1 N1 C5 -89.6(3) . . . . ?
N6 Al1 N2 C2 -95.6(2) . . . . ?
N6 Al1 N2 C17 94.7(3) . . . . ?
N7 Al2 N3 C29 -111.45(18) . . . . ?
N7 Al2 N3 C33 89.7(3) . . . . ?
N7 Al2 N4 C30 118.27(18) . . . . ?
N7 Al2 N4 C45 -74.2(3) . . . . ?
C60 Al2 N3 C29 134.87(17) . . . . ?
C60 Al2 N3 C33 -24.0(3) . . . . ?
C60 Al2 N4 C30 -119.09(19) . . . . ?
C60 Al2 N4 C45 48.5(3) . . . . ?
C60 Al2 N7 C59 -22.9(2) . . . . ?
C60 Al2 N7 C80 157.6(2) . . . . ?
Na1 C8 C9 C10 96.7(3) . . . . ?
Na1 C9 C10 C5 87.6(3) . . . . ?
Na1 C9 C10 C14 -95.1(3) . . . . ?
Na1 O1 C69A C69 111.7(10) . . . . ?
Na1 O1 C69A C70 161.5(5) . . . . ?
Na1 O1 C69A C70A -174.6(6) . . . . ?
Na1 O1 C72A C71 -149.1(6) . . . . ?
Na1 O1 C72A C72 -104.8(10) . . . . ?
Na1 O1 C72A C71A -175.6(8) . . . . ?
O1 C69 C70 C71 -18.0(14) . . . . ?
O1 C69 C70 C69A 71.1(11) . . . . ?
O1 C69 C70 C71A 15.6(13) . . . . ?
O1 C69 C70 C70A 78.2(16) . . . . ?
O1 C69 C69A C70 -106.3(9) . . . . ?
O1 C69 C69A C70A -110.7(8) . . . . ?
O1 C69 C70A C70 -109.3(15) . . . . ?
O1 C69 C70A C71 -61.6(9) . . . . ?
O1 C69 C70A C69A 62.7(11) . . . . ?
O1 C69 C70A C71A -36.6(12) . . . . ?
O1 C72 C71A C70 73.6(10) . . . . ?
O1 C72 C71A C71 128(2) . . . . ?
O1 C72 C71A C72A -59.3(11) . . . . ?
O1 C72 C71A C70A 44.2(12) . . . . ?
O1 C72 C72A C71 114.8(10) . . . . ?
O1 C72 C72A C71A 111.2(9) . . . . ?
O1 C69A C70A C69 -65.2(10) . . . . ?
O1 C69A C70A C70 -57.8(18) . . . . ?
O1 C69A C70A C71 -7.1(13) . . . . ?
O1 C69A C70A C71A 23.7(13) . . . . ?
O2 C73 C74 C75 1.5(8) . . . . ?
C69A C69 C70 C71 -89.1(15) . . . . ?
C69A C69 C70 C71A -55.5(15) . . . . ?
C69A C69 C70 C70A 7.1(18) . . . . ?
C69A C69 O1 C72 123.2(12) . . . . ?
C69A C69 O1 Na1 -105.6(10) . . . . ?
C69A C69 O1 C72A 78.8(12) . . . . ?
C69A C69 C70A C70 -172(2) . . . . ?
C69A C69 C70A C71 -124.4(14) . . . . ?
C69A C69 C70A C71A -99.3(14) . . . . ?
C69A C70 C71 C72 -41.7(14) . . . . ?
C69A C70 C71 C71A 55.1(19) . . . . ?
C69A C70 C71 C72A 3.2(14) . . . . ?
C69A C70 C71 C70A 50.3(12) . . . . ?
C69A C70 C71A C71 -126.2(19) . . . . ?
C69A C70 C71A C72 -75.3(9) . . . . ?
C69A C70 C71A C72A -41.8(13) . . . . ?
C69A C70 C71A C70A 48.6(12) . . . . ?
C69A C70 C70A C69 4.8(12) . . . . ?
C69A C70 C70A C71 -99.4(13) . . . . ?
C69A C70 C70A C71A -102.2(12) . . . . ?
C69A O1 C72A C71 67.7(9) . . . . ?
C69A O1 C72A C72 112.1(11) . . . . ?
C69A O1 C72A C71A 41.2(12) . . . . ?
C71A C70 C71 C72 -96.8(19) . . . . ?
C71A C70 C71 C72A -51.9(13) . . . . ?
C71A C70 C71 C70A -5(2) . . . . ?
C71A C70 C70A C69 107.0(9) . . . . ?
C71A C70 C70A C71 2.8(14) . . . . ?
C71A C70 C70A C69A 102.2(12) . . . . ?
C71A C71 C72 O1 -58(2) . . . . ?
C71A C71 C72 C72A 6(2) . . . . ?
C71A C71 C72A C72 -173(3) . . . . ?
C71A C71 C72A O1 -117(2) . . . . ?
C71A C71 C70A C69 123.2(19) . . . . ?
C71A C71 C70A C70 -174(3) . . . . ?
C71A C71 C70A C69A 92.5(19) . . . . ?
C71A C72 O1 C69 -67.7(9) . . . . ?
C71A C72 O1 Na1 151.1(6) . . . . ?
C71A C72 O1 C69A -31.4(11) . . . . ?
C71A C72 O1 C72A 51.1(9) . . . . ?
C71A C72 C72A C71 3.6(13) . . . . ?
C71A C72 C72A O1 -111.2(9) . . . . ?
C72A C71 C72 O1 -63.8(11) . . . . ?
C72A C71 C72 C71A -6(2) . . . . ?
C72A C71 C71A C70 111.2(13) . . . . ?
C72A C71 C71A C72 5.0(18) . . . . ?
C72A C71 C71A C70A 108.2(14) . . . . ?
C72A C71 C70A C69 72.9(9) . . . . ?
C72A C71 C70A C70 135.3(18) . . . . ?
C72A C71 C70A C69A 42.3(12) . . . . ?
C72A C71 C70A C71A -50.3(15) . . . . ?
C72A C72 O1 C69 -118.8(11) . . . . ?
C72A C72 O1 Na1 100.0(10) . . . . ?
C72A C72 O1 C69A -82.5(12) . . . . ?
C72A C72 C71A C70 132.9(15) . . . . ?
C72A C72 C71A C71 -173(3) . . . . ?
C72A C72 C71A C70A 103.6(15) . . . . ?
C72A O1 C69A C69 -113.2(12) . . . . ?
C72A O1 C69A C70 -63.4(8) . . . . ?
C72A O1 C69A C70A -39.6(11) . . . . ?
C72A C71A C70A C69 40.4(14) . . . . ?
C72A C71A C70A C70 102.6(16) . . . . ?
C72A C71A C70A C71 98.3(19) . . . . ?
C72A C71A C70A C69A 3.0(15) . . . . ?
C70A C69 C70 C71 -96.1(16) . . . . ?
C70A C69 C70 C69A -7.1(18) . . . . ?
C70A C69 C70 C71A -62.6(12) . . . . ?
C70A C69 O1 C72 66.5(9) . . . . ?
C70A C69 O1 Na1 -162.3(6) . . . . ?
C70A C69 O1 C69A -56.7(9) . . . . ?
C70A C69 O1 C72A 22.1(11) . . . . ?
C70A C69 C69A C70 4.4(11) . . . . ?
C70A C69 C69A O1 110.7(8) . . . . ?
C70A C70 C71 C72 -92.1(18) . . . . ?
C70A C70 C71 C71A 5(2) . . . . ?
C70A C70 C71 C72A -47.1(19) . . . . ?
C70A C70 C71A C71 -175(3) . . . . ?
C70A C70 C71A C72 -123.9(16) . . . . ?
C70A C70 C71A C72A -90.4(17) . . . . ?
C70A C71 C72 O1 0.9(16) . . . . ?
C70A C71 C72 C71A 58.8(15) . . . . ?
C70A C71 C72 C72A 64.7(14) . . . . ?
C70A C71 C71A C70 3.0(15) . . . . ?
C70A C71 C71A C72 -103.2(13) . . . . ?
C70A C71 C71A C72A -108.2(14) . . . . ?
C70A C71 C72A C72 -118.5(15) . . . . ?
C70A C71 C72A O1 -62.7(9) . . . . ?
C70A C71 C72A C71A 54.3(16) . . . . ?
C70A C71A C72A C71 -94.3(19) . . . . ?
C70A C71A C72A C72 -88.7(14) . . . . ?
C70A C71A C72A O1 -27.6(14) . . . . ?

_shelx_SHELXL_version_number     2016/6
_olex2_submission_special_instructions 'No special instructions were received'

####END

