#------------------------------------------------------------------------------
#$Date: 2020-07-06 04:57:34 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253806 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/64/7126462.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7126462
loop_
_publ_author_name
'Xiao, Lin'
'Chen, Weixing'
'Shen, Lingyi'
'Liu, Li'
'Xue, Yujie'
'Zhao, Yanxia'
'Yang, Xiao-Juan'
_publ_section_title
;
 Reduction of carbodiimides by a dialumane through insertion and
 cycloaddition.
;
_journal_issue                   47
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6352
_journal_page_last               6355
_journal_paper_doi               10.1039/d0cc02048f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C215 H318 Al4 N16 Na2 O4'
_chemical_formula_weight         3344.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-03-16 deposited with the CCDC.	2020-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.530(3)
_cell_angle_beta                 90.050(3)
_cell_angle_gamma                96.922(2)
_cell_formula_units_Z            1
_cell_length_a                   13.092(3)
_cell_length_b                   17.852(4)
_cell_length_c                   21.332(5)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.22
_cell_volume                     4949(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0980
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29251
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.501
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1826
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.250
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.4515
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1120
_refine_ls_number_reflns         16660
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1368
_refine_ls_R_factor_gt           0.0843
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0100P)²+19.7990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1938
_refine_ls_wR_factor_ref         0.2259
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10400
_reflns_number_total             16660
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc02048f2.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7126459--7126464.cif.
;
_cod_original_cell_volume        4949.1(19)
_cod_database_code               7126462
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.975
_shelx_estimated_absorpt_t_max   0.979
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.79942(9) 0.81016(7) 0.16590(6) 0.0172(3) Uani 1 1 d . . . . .
Al2 Al 0.65078(9) 0.59808(7) 0.24818(6) 0.0162(3) Uani 1 1 d . . . . .
C1 C 0.8588(3) 0.9092(2) 0.0788(2) 0.0225(10) Uani 1 1 d . . . . .
C2 C 0.8496(3) 0.9509(2) 0.1307(2) 0.0250(10) Uani 1 1 d . . . . .
C3 C 0.8738(4) 0.9415(3) 0.0140(2) 0.0316(11) Uani 1 1 d . . . . .
H4A H 0.8118 0.9268 -0.0111 0.047 Uiso 1 1 calc R U . . .
H4B H 0.9328 0.9219 -0.0059 0.047 Uiso 1 1 calc R U . . .
H4C H 0.8867 0.9966 0.0169 0.047 Uiso 1 1 calc R U . . .
C4 C 0.8405(4) 1.0343(3) 0.1321(3) 0.0372(13) Uani 1 1 d . . . . .
H3A H 0.8732 1.0579 0.0947 0.056 Uiso 1 1 calc R U . . .
H3B H 0.8747 1.0572 0.1697 0.056 Uiso 1 1 calc R U . . .
H3C H 0.7677 1.0420 0.1328 0.056 Uiso 1 1 calc R U . . .
C5 C 0.8643(3) 0.9468(2) 0.2446(2) 0.0223(10) Uani 1 1 d . . . . .
C6 C 0.9692(3) 0.9734(2) 0.2556(2) 0.0242(10) Uani 1 1 d . . . . .
C7 C 0.9991(4) 1.0102(3) 0.3119(2) 0.0302(11) Uani 1 1 d . . . . .
H7 H 1.0693 1.0292 0.3183 0.036 Uiso 1 1 calc R U . . .
C8 C 0.9273(4) 1.0194(3) 0.3588(2) 0.0361(12) Uani 1 1 d . . . . .
H8 H 0.9485 1.0441 0.3971 0.043 Uiso 1 1 calc R U . . .
C9 C 0.8259(4) 0.9925(3) 0.3491(2) 0.0336(12) Uani 1 1 d . . . . .
H9 H 0.7774 0.9978 0.3814 0.040 Uiso 1 1 calc R U . . .
C10 C 0.7924(3) 0.9572(2) 0.2926(2) 0.0258(10) Uani 1 1 d . . . . .
C11 C 1.0534(4) 0.9639(3) 0.2079(2) 0.0291(11) Uani 1 1 d . . . . .
H11 H 1.0235 0.9278 0.1747 0.035 Uiso 1 1 calc R U . . .
C12 C 1.1445(4) 0.9310(3) 0.2375(3) 0.0369(12) Uani 1 1 d . . . . .
H12A H 1.1948 0.9226 0.2050 0.055 Uiso 1 1 calc R U . . .
H12B H 1.1201 0.8830 0.2575 0.055 Uiso 1 1 calc R U . . .
H12C H 1.1770 0.9664 0.2691 0.055 Uiso 1 1 calc R U . . .
C13 C 1.0948(4) 1.0383(3) 0.1758(3) 0.0449(14) Uani 1 1 d . . . . .
H13A H 1.0390 1.0578 0.1529 0.067 Uiso 1 1 calc R U . . .
H13B H 1.1497 1.0291 0.1465 0.067 Uiso 1 1 calc R U . . .
H13C H 1.1223 1.0753 0.2077 0.067 Uiso 1 1 calc R U . . .
C14 C 0.6781(4) 0.9340(3) 0.2829(3) 0.0365(12) Uani 1 1 d . . . . .
H14 H 0.6700 0.8946 0.2491 0.044 Uiso 1 1 calc R U . . .
C15 C 0.6259(5) 0.9001(4) 0.3411(3) 0.065(2) Uani 1 1 d . . . . .
H15A H 0.6343 0.9372 0.3755 0.097 Uiso 1 1 calc R U . . .
H15B H 0.6572 0.8551 0.3529 0.097 Uiso 1 1 calc R U . . .
H15C H 0.5525 0.8862 0.3326 0.097 Uiso 1 1 calc R U . . .
C16 C 0.6271(6) 0.9994(5) 0.2612(6) 0.115(4) Uani 1 1 d . . . . .
H16A H 0.6389 1.0407 0.2919 0.172 Uiso 1 1 calc R U . . .
H16B H 0.5530 0.9841 0.2567 0.172 Uiso 1 1 calc R U . . .
H16C H 0.6558 1.0165 0.2206 0.172 Uiso 1 1 calc R U . . .
C17 C 0.8805(3) 0.7850(2) 0.0350(2) 0.0199(9) Uani 1 1 d . . . . .
C18 C 0.8159(3) 0.7641(2) -0.0167(2) 0.0228(10) Uani 1 1 d . . . . .
C19 C 0.8525(4) 0.7229(3) -0.0661(2) 0.0294(11) Uani 1 1 d . . . . .
H19 H 0.8081 0.7073 -0.1002 0.035 Uiso 1 1 calc R U . . .
C20 C 0.9525(4) 0.7042(3) -0.0663(2) 0.0319(11) Uani 1 1 d . . . . .
H20 H 0.9771 0.6769 -0.1004 0.038 Uiso 1 1 calc R U . . .
C21 C 1.0153(4) 0.7263(3) -0.0158(2) 0.0308(11) Uani 1 1 d . . . . .
H21 H 1.0837 0.7135 -0.0158 0.037 Uiso 1 1 calc R U . . .
C22 C 0.9827(3) 0.7662(2) 0.0349(2) 0.0238(10) Uani 1 1 d . . . . .
C23 C 0.7049(3) 0.7823(3) -0.0194(2) 0.0270(10) Uani 1 1 d . . . . .
H23 H 0.6979 0.8240 0.0113 0.032 Uiso 1 1 calc R U . . .
C24 C 0.6757(4) 0.8090(3) -0.0841(2) 0.0397(13) Uani 1 1 d . . . . .
H24A H 0.7267 0.8505 -0.0975 0.059 Uiso 1 1 calc R U . . .
H24B H 0.6077 0.8265 -0.0821 0.059 Uiso 1 1 calc R U . . .
H24C H 0.6741 0.7671 -0.1142 0.059 Uiso 1 1 calc R U . . .
C25 C 0.6313(4) 0.7147(3) -0.0004(3) 0.0332(11) Uani 1 1 d . . . . .
H25A H 0.6371 0.6729 -0.0298 0.050 Uiso 1 1 calc R U . . .
H25B H 0.5608 0.7278 -0.0010 0.050 Uiso 1 1 calc R U . . .
H25C H 0.6484 0.6994 0.0420 0.050 Uiso 1 1 calc R U . . .
C26 C 1.0595(3) 0.7929(3) 0.0864(2) 0.0260(10) Uani 1 1 d . . . . .
H26 H 1.0195 0.8040 0.1246 0.031 Uiso 1 1 calc R U . . .
C27 C 1.1288(4) 0.7323(3) 0.1039(3) 0.0355(12) Uani 1 1 d . . . . .
H27A H 1.0871 0.6830 0.1065 0.053 Uiso 1 1 calc R U . . .
H27B H 1.1616 0.7451 0.1445 0.053 Uiso 1 1 calc R U . . .
H27C H 1.1819 0.7302 0.0718 0.053 Uiso 1 1 calc R U . . .
C28 C 1.1226(4) 0.8653(3) 0.0670(2) 0.0318(11) Uani 1 1 d . . . . .
H28A H 1.1604 0.8565 0.0286 0.048 Uiso 1 1 calc R U . . .
H28B H 1.1714 0.8825 0.1005 0.048 Uiso 1 1 calc R U . . .
H28C H 1.0769 0.9039 0.0595 0.048 Uiso 1 1 calc R U . . .
C29 C 0.5418(3) 0.4827(2) 0.2732(2) 0.0191(9) Uani 1 1 d . . . . .
C30 C 0.6075(3) 0.4947(2) 0.3332(2) 0.0181(9) Uani 1 1 d . . . . .
C31 C 0.4455(3) 0.4270(2) 0.2808(2) 0.0236(10) Uani 1 1 d . . . . .
H31A H 0.4023 0.4450 0.3139 0.035 Uiso 1 1 calc R U . . .
H31B H 0.4649 0.3776 0.2922 0.035 Uiso 1 1 calc R U . . .
H31C H 0.4070 0.4224 0.2412 0.035 Uiso 1 1 calc R U . . .
C32 C 0.5956(4) 0.4473(3) 0.3827(2) 0.0234(10) Uani 1 1 d . . . . .
C33 C 0.7509(3) 0.5699(2) 0.3799(2) 0.0206(9) Uani 1 1 d . . . . .
C34 C 0.8410(3) 0.5337(2) 0.3814(2) 0.0234(10) Uani 1 1 d . . . . .
C35 C 0.9050(4) 0.5433(3) 0.4339(2) 0.0284(11) Uani 1 1 d . . . . .
H35 H 0.9668 0.5203 0.4345 0.034 Uiso 1 1 calc R U . . .
C36 C 0.8803(4) 0.5858(3) 0.4850(2) 0.0322(11) Uani 1 1 d . . . . .
H36 H 0.9240 0.5911 0.5207 0.039 Uiso 1 1 calc R U . . .
C37 C 0.7916(4) 0.6204(3) 0.4838(2) 0.0313(11) Uani 1 1 d . . . . .
H37 H 0.7748 0.6496 0.5189 0.038 Uiso 1 1 calc R U . . .
C38 C 0.7262(3) 0.6132(2) 0.4319(2) 0.0227(10) Uani 1 1 d . . . . .
C39 C 0.8695(3) 0.4820(2) 0.3291(2) 0.0250(10) Uani 1 1 d . . . . .
H39 H 0.8184 0.4833 0.2944 0.030 Uiso 1 1 calc R U . . .
C40 C 0.8656(4) 0.4000(3) 0.3515(3) 0.0379(12) Uani 1 1 d . . . . .
H40A H 0.9153 0.3975 0.3856 0.057 Uiso 1 1 calc R U . . .
H40B H 0.8828 0.3678 0.3166 0.057 Uiso 1 1 calc R U . . .
H40C H 0.7963 0.3824 0.3666 0.057 Uiso 1 1 calc R U . . .
C41 C 0.9765(3) 0.5075(3) 0.3030(2) 0.0304(11) Uani 1 1 d . . . . .
H41A H 0.9776 0.5579 0.2850 0.046 Uiso 1 1 calc R U . . .
H41B H 0.9930 0.4719 0.2704 0.046 Uiso 1 1 calc R U . . .
H41C H 1.0274 0.5090 0.3368 0.046 Uiso 1 1 calc R U . . .
C42 C 0.6268(3) 0.6496(2) 0.4360(2) 0.0238(10) Uani 1 1 d . . . . .
H42 H 0.5928 0.6458 0.3940 0.029 Uiso 1 1 calc R U . . .
C43 C 0.6442(4) 0.7320(3) 0.4553(3) 0.0359(12) Uani 1 1 d . . . . .
H43A H 0.6667 0.7362 0.4992 0.054 Uiso 1 1 calc R U . . .
H43B H 0.5800 0.7545 0.4506 0.054 Uiso 1 1 calc R U . . .
H43C H 0.6973 0.7587 0.4286 0.054 Uiso 1 1 calc R U . . .
C44 C 0.5547(4) 0.6058(3) 0.4832(2) 0.0349(12) Uani 1 1 d . . . . .
H44A H 0.5349 0.5544 0.4675 0.052 Uiso 1 1 calc R U . . .
H44B H 0.4930 0.6312 0.4889 0.052 Uiso 1 1 calc R U . . .
H44C H 0.5902 0.6039 0.5236 0.052 Uiso 1 1 calc R U . . .
C45 C 0.4116(3) 0.5669(2) 0.2396(2) 0.0163(9) Uani 1 1 d . . . . .
C46 C 0.3410(3) 0.5812(2) 0.2881(2) 0.0199(9) Uani 1 1 d . . . . .
C47 C 0.2391(3) 0.5863(2) 0.2726(2) 0.0260(10) Uani 1 1 d . . . . .
H47 H 0.1926 0.5960 0.3050 0.031 Uiso 1 1 calc R U . . .
C48 C 0.2031(3) 0.5779(3) 0.2122(2) 0.0258(10) Uani 1 1 d . . . . .
H48 H 0.1328 0.5813 0.2030 0.031 Uiso 1 1 calc R U . . .
C49 C 0.2713(3) 0.5645(2) 0.1648(2) 0.0249(10) Uani 1 1 d . . . . .
H49 H 0.2471 0.5589 0.1228 0.030 Uiso 1 1 calc R U . . .
C50 C 0.3741(3) 0.5589(2) 0.1774(2) 0.0173(9) Uani 1 1 d . . . . .
C51 C 0.4417(3) 0.5424(3) 0.1228(2) 0.0259(10) Uani 1 1 d . . . . .
H51 H 0.5148 0.5561 0.1363 0.031 Uiso 1 1 calc R U . . .
C52 C 0.4247(4) 0.5879(3) 0.0642(2) 0.0318(11) Uani 1 1 d . . . . .
H52A H 0.3579 0.5695 0.0456 0.048 Uiso 1 1 calc R U . . .
H52B H 0.4794 0.5822 0.0339 0.048 Uiso 1 1 calc R U . . .
H52C H 0.4260 0.6413 0.0757 0.048 Uiso 1 1 calc R U . . .
C53 C 0.4280(4) 0.4590(3) 0.1059(2) 0.0383(13) Uani 1 1 d . . . . .
H53A H 0.4450 0.4297 0.1423 0.057 Uiso 1 1 calc R U . . .
H53B H 0.4738 0.4499 0.0710 0.057 Uiso 1 1 calc R U . . .
H53C H 0.3565 0.4435 0.0934 0.057 Uiso 1 1 calc R U . . .
C54 C 0.3723(3) 0.5928(2) 0.3563(2) 0.0250(10) Uani 1 1 d . . . . .
H54 H 0.4444 0.5804 0.3608 0.030 Uiso 1 1 calc R U . . .
C55 C 0.3705(4) 0.6748(3) 0.3759(2) 0.0336(11) Uani 1 1 d . . . . .
H55A H 0.4222 0.7069 0.3521 0.050 Uiso 1 1 calc R U . . .
H55B H 0.3859 0.6805 0.4208 0.050 Uiso 1 1 calc R U . . .
H55C H 0.3022 0.6897 0.3676 0.050 Uiso 1 1 calc R U . . .
C56 C 0.3027(4) 0.5408(3) 0.4005(2) 0.0345(12) Uani 1 1 d . . . . .
H56A H 0.2322 0.5539 0.3986 0.052 Uiso 1 1 calc R U . . .
H56B H 0.3287 0.5474 0.4435 0.052 Uiso 1 1 calc R U . . .
H56C H 0.3032 0.4881 0.3874 0.052 Uiso 1 1 calc R U . . .
C57 C 0.7139(3) 0.7024(2) 0.21684(19) 0.0163(9) Uani 1 1 d . . . . .
C58 C 0.6188(3) 0.4553(2) 0.22193(19) 0.0178(9) Uani 1 1 d . . . . .
C59 C 0.8544(3) 0.7586(3) 0.3288(2) 0.0258(10) Uani 1 1 d . . . . .
H59A H 0.8567 0.8119 0.3158 0.031 Uiso 1 1 calc R U . . .
H59B H 0.7832 0.7412 0.3423 0.031 Uiso 1 1 calc R U . . .
C60 C 0.9274(4) 0.7541(3) 0.3841(2) 0.0347(12) Uani 1 1 d . . . . .
H60A H 0.9091 0.7878 0.4183 0.042 Uiso 1 1 calc R U . . .
H60B H 0.9204 0.7019 0.4001 0.042 Uiso 1 1 calc R U . . .
C61 C 1.0367(4) 0.7772(3) 0.3640(2) 0.0359(12) Uani 1 1 d . . . . .
H61A H 1.0835 0.7733 0.4000 0.043 Uiso 1 1 calc R U . . .
H61B H 1.0444 0.8304 0.3502 0.043 Uiso 1 1 calc R U . . .
C62 C 1.0658(4) 0.7268(3) 0.3105(2) 0.0345(12) Uani 1 1 d . . . . .
H62A H 1.1372 0.7438 0.2971 0.041 Uiso 1 1 calc R U . . .
H62B H 1.0633 0.6743 0.3254 0.041 Uiso 1 1 calc R U . . .
C63 C 0.9935(3) 0.7289(3) 0.2548(2) 0.0238(10) Uani 1 1 d . . . . .
H63A H 1.0042 0.7797 0.2359 0.029 Uiso 1 1 calc R U . . .
H63B H 1.0107 0.6921 0.2227 0.029 Uiso 1 1 calc R U . . .
C64 C 0.5593(3) 0.7481(2) 0.1686(2) 0.0185(9) Uani 1 1 d . . . . .
H64 H 0.5336 0.6996 0.1469 0.022 Uiso 1 1 calc R U . . .
C65 C 0.4993(3) 0.7557(2) 0.2295(2) 0.0224(10) Uani 1 1 d . . . . .
H65A H 0.5038 0.7105 0.2554 0.027 Uiso 1 1 calc R U . . .
H65B H 0.5315 0.8002 0.2533 0.027 Uiso 1 1 calc R U . . .
C66 C 0.3866(3) 0.7642(3) 0.2179(2) 0.0308(11) Uani 1 1 d . . . . .
H66A H 0.3519 0.7172 0.1987 0.037 Uiso 1 1 calc R U . . .
H66B H 0.3525 0.7724 0.2584 0.037 Uiso 1 1 calc R U . . .
C67 C 0.3756(4) 0.8301(3) 0.1748(3) 0.0327(12) Uani 1 1 d . . . . .
H67A H 0.4039 0.8779 0.1957 0.039 Uiso 1 1 calc R U . . .
H67B H 0.3019 0.8327 0.1659 0.039 Uiso 1 1 calc R U . . .
C68 C 0.4328(4) 0.8207(3) 0.1135(2) 0.0336(12) Uani 1 1 d . . . . .
H68A H 0.4012 0.7748 0.0912 0.040 Uiso 1 1 calc R U . . .
H68B H 0.4269 0.8646 0.0863 0.040 Uiso 1 1 calc R U . . .
C69 C 0.5455(3) 0.8143(3) 0.1261(2) 0.0256(10) Uani 1 1 d . . . . .
H69A H 0.5778 0.8616 0.1459 0.031 Uiso 1 1 calc R U . . .
H69B H 0.5809 0.8077 0.0858 0.031 Uiso 1 1 calc R U . . .
C70 C 0.8812(3) 0.7110(2) 0.2725(2) 0.0191(9) Uani 1 1 d . . . . .
H58 H 0.8668 0.6563 0.2831 0.023 Uiso 1 1 calc R U . . .
C71 C 0.6817(3) 0.3426(2) 0.1753(2) 0.0219(9) Uani 1 1 d . . . . .
H71 H 0.7457 0.3767 0.1651 0.026 Uiso 1 1 calc R U . . .
C72 C 0.6231(4) 0.3199(3) 0.1146(2) 0.0281(10) Uani 1 1 d . . . . .
H72A H 0.5573 0.2893 0.1250 0.034 Uiso 1 1 calc R U . . .
H72B H 0.6067 0.3660 0.0932 0.034 Uiso 1 1 calc R U . . .
C73 C 0.6837(4) 0.2752(3) 0.0704(2) 0.0366(12) Uani 1 1 d . . . . .
H73A H 0.7457 0.3078 0.0560 0.044 Uiso 1 1 calc R U . . .
H73B H 0.6411 0.2595 0.0331 0.044 Uiso 1 1 calc R U . . .
C74 C 0.7164(5) 0.2053(3) 0.1019(3) 0.0445(14) Uani 1 1 d . . . . .
H74A H 0.6547 0.1694 0.1112 0.053 Uiso 1 1 calc R U . . .
H74B H 0.7609 0.1800 0.0731 0.053 Uiso 1 1 calc R U . . .
C75 C 0.7741(4) 0.2268(3) 0.1619(3) 0.0396(13) Uani 1 1 d . . . . .
H75A H 0.8398 0.2579 0.1520 0.048 Uiso 1 1 calc R U . . .
H75B H 0.7905 0.1805 0.1830 0.048 Uiso 1 1 calc R U . . .
C76 C 0.7111(4) 0.2712(3) 0.2065(2) 0.0291(11) Uani 1 1 d . . . . .
H76A H 0.6478 0.2387 0.2191 0.035 Uiso 1 1 calc R U . . .
H76B H 0.7518 0.2854 0.2449 0.035 Uiso 1 1 calc R U . . .
C77 C 0.7435(3) 0.5087(2) 0.1415(2) 0.0179(9) Uani 1 1 d . . . . .
H77 H 0.7202 0.4595 0.1201 0.021 Uiso 1 1 calc R U . . .
C78 C 0.7362(3) 0.5711(2) 0.0940(2) 0.0244(10) Uani 1 1 d . . . . .
H78A H 0.7591 0.6207 0.1138 0.029 Uiso 1 1 calc R U . . .
H78B H 0.6638 0.5709 0.0805 0.029 Uiso 1 1 calc R U . . .
C79 C 0.8039(4) 0.5596(3) 0.0367(2) 0.0299(11) Uani 1 1 d . . . . .
H79A H 0.7781 0.5115 0.0153 0.036 Uiso 1 1 calc R U . . .
H79B H 0.7998 0.6011 0.0067 0.036 Uiso 1 1 calc R U . . .
C80 C 0.9150(4) 0.5578(3) 0.0563(2) 0.0347(12) Uani 1 1 d . . . . .
H80A H 0.9565 0.5481 0.0190 0.042 Uiso 1 1 calc R U . . .
H80B H 0.9425 0.6075 0.0741 0.042 Uiso 1 1 calc R U . . .
C81 C 0.9244(4) 0.4972(3) 0.1045(2) 0.0329(11) Uani 1 1 d . . . . .
H81A H 0.9968 0.4998 0.1185 0.039 Uiso 1 1 calc R U . . .
H81B H 0.9045 0.4469 0.0852 0.039 Uiso 1 1 calc R U . . .
C82 C 0.8553(3) 0.5074(3) 0.1611(2) 0.0237(10) Uani 1 1 d . . . . .
H82A H 0.8596 0.4656 0.1908 0.028 Uiso 1 1 calc R U . . .
H82B H 0.8801 0.5553 0.1830 0.028 Uiso 1 1 calc R U . . .
C83 C 0.0798(10) 0.2241(6) 0.4077(4) 0.126(4) Uani 1 1 d . . . . .
H94A H 0.1313 0.1889 0.4118 0.189 Uiso 1 1 calc R U . . .
H94B H 0.0107 0.1962 0.4094 0.189 Uiso 1 1 calc R U . . .
H94C H 0.0882 0.2611 0.4421 0.189 Uiso 1 1 calc R U . . .
C84 C 0.1447(5) 0.3319(3) 0.3406(3) 0.0526(16) Uani 1 1 d . . . . .
H84 H 0.1716 0.3577 0.3773 0.063 Uiso 1 1 calc R U . . .
C85 C 0.1622(5) 0.3697(4) 0.2840(3) 0.0593(17) Uani 1 1 d . . . . .
H85 H 0.2030 0.4174 0.2822 0.071 Uiso 1 1 calc R U . . .
C86 C 0.1201(6) 0.3370(4) 0.2330(4) 0.070(2) Uani 1 1 d . . . . .
H86 H 0.1282 0.3613 0.1936 0.084 Uiso 1 1 calc R U . . .
C87 C 0.0618(5) 0.2637(3) 0.2381(3) 0.0583(18) Uani 1 1 d . . . . .
H87 H 0.0325 0.2407 0.2009 0.070 Uiso 1 1 calc R U . . .
C88 C 0.0460(6) 0.2260(4) 0.2916(4) 0.073(2) Uani 1 1 d . . . . .
H88 H 0.0063 0.1779 0.2929 0.087 Uiso 1 1 calc R U . . .
C89 C 0.0935(6) 0.2627(4) 0.3486(4) 0.071(2) Uani 1 1 d . . . . .
C90 C 0.6795(7) 0.2627(4) 0.4544(3) 0.070(2) Uani 1 1 d . . . . .
H90A H 0.6969 0.3176 0.4620 0.084 Uiso 1 1 calc R U . . .
H90B H 0.6096 0.2472 0.4710 0.084 Uiso 1 1 calc R U . . .
C91 C 0.7513(11) 0.2227(6) 0.4843(4) 0.146(6) Uani 1 1 d . . . . .
H99A H 0.7252 0.2043 0.5256 0.175 Uiso 1 1 calc R U . . .
H99B H 0.8174 0.2552 0.4905 0.175 Uiso 1 1 calc R U . . .
C92 C 0.7646(11) 0.1597(6) 0.4424(4) 0.148(6) Uani 1 1 d . . . . .
H10A H 0.7155 0.1150 0.4529 0.177 Uiso 1 1 calc R U . . .
H10B H 0.8355 0.1460 0.4453 0.177 Uiso 1 1 calc R U . . .
C93 C 0.7440(8) 0.1871(4) 0.3791(3) 0.093(3) Uani 1 1 d . . . . .
H10C H 0.8091 0.2059 0.3578 0.112 Uiso 1 1 calc R U . . .
H10D H 0.7069 0.1462 0.3532 0.112 Uiso 1 1 calc R U . . .
C94 C 0.4199(8) 0.1827(7) 0.3506(4) 0.137(5) Uani 1 1 d . . . . .
H95A H 0.3926 0.2123 0.3849 0.165 Uiso 1 1 calc R U . . .
H95B H 0.4683 0.1503 0.3688 0.165 Uiso 1 1 calc R U . . .
C95 C 0.3353(9) 0.1362(8) 0.3181(5) 0.187(8) Uani 1 1 d . . . . .
H96A H 0.3466 0.0824 0.3179 0.224 Uiso 1 1 calc R U . . .
H96B H 0.2686 0.1413 0.3386 0.224 Uiso 1 1 calc R U . . .
C96 C 0.3364(11) 0.1636(9) 0.2582(6) 0.204(9) Uani 1 1 d . . . . .
H97A H 0.3414 0.1217 0.2280 0.245 Uiso 1 1 calc R U . . .
H97B H 0.2711 0.1846 0.2499 0.245 Uiso 1 1 calc R U . . .
C97 C 0.4133(7) 0.2160(5) 0.2495(4) 0.097(3) Uani 1 1 d . . . . .
H98A H 0.3875 0.2629 0.2353 0.116 Uiso 1 1 calc R U . . .
H98B H 0.4595 0.1996 0.2167 0.116 Uiso 1 1 calc R U . . .
C98 C 0.3242(6) 0.8920(4) 0.3658(4) 0.0682(19) Uani 1 1 d . . . . .
H10E H 0.2603 0.8599 0.3554 0.102 Uiso 1 1 calc R U . . .
H10F H 0.3727 0.8614 0.3853 0.102 Uiso 1 1 calc R U . . .
H10G H 0.3546 0.9149 0.3276 0.102 Uiso 1 1 calc R U . . .
C99 C 0.3018(5) 0.9518(3) 0.4099(3) 0.0504(15) Uani 1 1 d . . . . .
C100 C 0.2023(4) 0.9662(3) 0.4243(3) 0.0393(13) Uani 1 1 d . . . . .
H104 H 0.1450 0.9354 0.4066 0.047 Uiso 1 1 calc R U . . .
C101 C 0.1865(6) 1.0245(4) 0.4638(3) 0.0556(16) Uani 1 1 d . . . . .
H105 H 0.1176 1.0338 0.4714 0.067 Uiso 1 1 calc R U . . .
C102 C 0.2606(7) 1.0684(4) 0.4918(3) 0.067(2) Uani 1 1 d . . . . .
H107 H 0.2461 1.1070 0.5203 0.081 Uiso 1 1 calc R U . . .
C103 C 0.3585(7) 1.0566(4) 0.4788(3) 0.068(2) Uani 1 1 d . . . . .
H106 H 0.4128 1.0892 0.4976 0.082 Uiso 1 1 calc R U . . .
C104 C 0.3838(5) 0.9999(4) 0.4396(3) 0.0592(18) Uani 1 1 d . . . . .
H108 H 0.4537 0.9929 0.4325 0.071 Uiso 1 1 calc R U . . .
C105 C 0.4995(10) 0.0147(5) 0.0639(7) 0.111(4) Uani 1 1 d . . . . .
C106 C 0.5883(9) 0.0011(5) 0.0340(8) 0.124(6) Uani 1 1 d . . . . .
H109 H 0.6502 0.0019 0.0574 0.149 Uiso 1 1 calc R U . . .
C107 C 0.5887(8) -0.0134(5) -0.0279(9) 0.133(6) Uani 1 1 d . . . . .
H110 H 0.6511 -0.0229 -0.0475 0.159 Uiso 1 1 calc R U . . .
C108 C 0.494(2) 0.0279(10) 0.1205(11) 0.112(8) Uani 0.5 1 d . . P . .
H11A H 0.5629 0.0362 0.1386 0.168 Uiso 0.5 1 calc R U P . .
H11B H 0.4540 -0.0151 0.1410 0.168 Uiso 0.5 1 calc R U P . .
H11C H 0.4591 0.0732 0.1269 0.168 Uiso 0.5 1 calc R U P . .
N1 N 0.8468(3) 0.82915(19) 0.08582(17) 0.0196(8) Uani 1 1 d . . . . .
N2 N 0.8301(3) 0.91037(19) 0.18807(17) 0.0222(8) Uani 1 1 d . . . . .
N3 N 0.5157(3) 0.55952(18) 0.25568(16) 0.0173(7) Uani 1 1 d . . . . .
N4 N 0.6809(3) 0.55662(19) 0.32747(16) 0.0196(8) Uani 1 1 d . . . . .
N5 N 0.6698(2) 0.75072(19) 0.18136(16) 0.0174(7) Uani 1 1 d . . . . .
N6 N 0.8171(3) 0.72709(19) 0.21889(16) 0.0176(7) Uani 1 1 d . . . . .
N7 N 0.6748(2) 0.51598(18) 0.19503(16) 0.0159(7) Uani 1 1 d . . . . .
N8 N 0.6180(3) 0.38236(19) 0.21838(17) 0.0201(8) Uani 1 1 d . . . . .
Na1 Na 0.61225(14) 0.31843(10) 0.31572(9) 0.0303(4) Uani 1 1 d . . . . .
O1 O 0.6826(3) 0.2463(2) 0.38831(17) 0.0427(9) Uani 1 1 d . . . . .
O2 O 0.4688(3) 0.2299(2) 0.30701(18) 0.0499(11) Uani 1 1 d . . . . .
H32A H 0.546(4) 0.404(3) 0.380(2) 0.035(14) Uiso 1 1 d . . . . .
H32B H 0.644(4) 0.460(3) 0.422(3) 0.053(17) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Al1 N2 91.28(17) . . ?
N1 Al1 N6 129.16(16) . . ?
N2 Al1 N6 124.97(17) . . ?
N1 Al1 N5 121.55(16) . . ?
N2 Al1 N5 124.55(17) . . ?
N6 Al1 N5 69.27(14) . . ?
N1 Al1 C57 134.22(16) . . ?
N2 Al1 C57 134.13(16) . . ?
N6 Al1 C57 35.16(14) . . ?
N5 Al1 C57 34.11(14) . . ?
N3 Al2 N7 90.37(15) . . ?
N3 Al2 N4 90.46(16) . . ?
N7 Al2 N4 99.43(15) . . ?
N3 Al2 C57 129.45(16) . . ?
N7 Al2 C57 114.49(16) . . ?
N4 Al2 C57 124.49(16) . . ?
N3 Al2 C29 38.26(14) . . ?
N7 Al2 C29 67.34(14) . . ?
N4 Al2 C29 66.17(15) . . ?
C57 Al2 C29 166.97(16) . . ?
C2 C1 N1 117.1(4) . . ?
C2 C1 C3 124.0(4) . . ?
N1 C1 C3 118.7(4) . . ?
C1 C2 N2 116.5(4) . . ?
C1 C2 C4 125.4(4) . . ?
N2 C2 C4 117.2(4) . . ?
C1 C3 H4A 109.5 . . ?
C1 C3 H4B 109.5 . . ?
H4A C3 H4B 109.5 . . ?
C1 C3 H4C 109.5 . . ?
H4A C3 H4C 109.5 . . ?
H4B C3 H4C 109.5 . . ?
C2 C4 H3A 109.5 . . ?
C2 C4 H3B 109.5 . . ?
H3A C4 H3B 109.5 . . ?
C2 C4 H3C 109.5 . . ?
H3A C4 H3C 109.5 . . ?
H3B C4 H3C 109.5 . . ?
N2 C5 C6 122.2(4) . . ?
N2 C5 C10 119.6(4) . . ?
C6 C5 C10 118.2(4) . . ?
C7 C6 C5 120.1(4) . . ?
C7 C6 C11 117.2(4) . . ?
C5 C6 C11 122.7(4) . . ?
C8 C7 C6 120.9(4) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.6 . . ?
C9 C8 C7 119.4(5) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 121.3(5) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C5 120.0(4) . . ?
C9 C10 C14 118.7(4) . . ?
C5 C10 C14 121.2(4) . . ?
C6 C11 C12 111.9(4) . . ?
C6 C11 C13 113.0(4) . . ?
C12 C11 C13 108.0(4) . . ?
C6 C11 H11 107.9 . . ?
C12 C11 H11 107.9 . . ?
C13 C11 H11 107.9 . . ?
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 . . ?
C16 C14 C15 110.6(6) . . ?
C16 C14 C10 110.4(5) . . ?
C15 C14 C10 112.5(5) . . ?
C16 C14 H14 107.7 . . ?
C15 C14 H14 107.7 . . ?
C10 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 . . ?
C18 C17 C22 119.4(4) . . ?
C18 C17 N1 121.0(4) . . ?
C22 C17 N1 119.5(4) . . ?
C19 C18 C17 119.4(4) . . ?
C19 C18 C23 118.6(4) . . ?
C17 C18 C23 122.0(4) . . ?
C20 C19 C18 121.4(4) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C21 C20 C19 118.4(5) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
C20 C21 C22 122.7(4) . . ?
C20 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C21 C22 C17 118.7(4) . . ?
C21 C22 C26 119.1(4) . . ?
C17 C22 C26 122.1(4) . . ?
C25 C23 C24 110.0(4) . . ?
C25 C23 C18 110.5(4) . . ?
C24 C23 C18 112.4(4) . . ?
C25 C23 H23 107.9 . . ?
C24 C23 H23 107.9 . . ?
C18 C23 H23 107.9 . . ?
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 . . ?
C28 C26 C22 109.8(4) . . ?
C28 C26 C27 111.3(4) . . ?
C22 C26 C27 112.4(4) . . ?
C28 C26 H26 107.7 . . ?
C22 C26 H26 107.7 . . ?
C27 C26 H26 107.7 . . ?
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 C31 111.4(3) . . ?
N3 C29 C30 105.8(3) . . ?
C31 C29 C30 113.7(4) . . ?
N3 C29 C58 109.0(3) . . ?
C31 C29 C58 112.4(3) . . ?
C30 C29 C58 104.2(3) . . ?
N3 C29 Al2 48.83(17) . . ?
C31 C29 Al2 160.0(3) . . ?
C30 C29 Al2 79.1(2) . . ?
C58 C29 Al2 77.1(2) . . ?
C32 C30 N4 126.3(4) . . ?
C32 C30 C29 122.9(4) . . ?
N4 C30 C29 110.7(3) . . ?
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 Na1 96.1(3) . . ?
C30 C32 H32A 119(3) . . ?
Na1 C32 H32A 54(3) . . ?
C30 C32 H32B 118(3) . . ?
Na1 C32 H32B 119(3) . . ?
H32A C32 H32B 123(4) . . ?
C38 C33 C34 119.4(4) . . ?
C38 C33 N4 120.8(4) . . ?
C34 C33 N4 119.5(4) . . ?
C35 C34 C33 119.2(4) . . ?
C35 C34 C39 118.2(4) . . ?
C33 C34 C39 122.6(4) . . ?
C36 C35 C34 121.2(4) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C37 C36 C35 119.5(4) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C38 121.2(5) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C37 C38 C33 119.5(4) . . ?
C37 C38 C42 117.6(4) . . ?
C33 C38 C42 122.8(4) . . ?
C34 C39 C41 111.9(4) . . ?
C34 C39 C40 111.3(4) . . ?
C41 C39 C40 109.0(4) . . ?
C34 C39 H39 108.2 . . ?
C41 C39 H39 108.2 . . ?
C40 C39 H39 108.2 . . ?
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 . . ?
C43 C42 C38 113.0(4) . . ?
C43 C42 C44 109.5(4) . . ?
C38 C42 C44 108.8(4) . . ?
C43 C42 H42 108.5 . . ?
C38 C42 H42 108.5 . . ?
C44 C42 H42 108.5 . . ?
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 N3 122.6(4) . . ?
C50 C45 C46 118.1(4) . . ?
N3 C45 C46 119.2(4) . . ?
C47 C46 C45 119.2(4) . . ?
C47 C46 C54 117.7(4) . . ?
C45 C46 C54 123.1(4) . . ?
C48 C47 C46 122.4(4) . . ?
C48 C47 H47 118.8 . . ?
C46 C47 H47 118.8 . . ?
C47 C48 C49 118.7(4) . . ?
C47 C48 H48 120.6 . . ?
C49 C48 H48 120.6 . . ?
C50 C49 C48 121.4(4) . . ?
C50 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C49 C50 C45 120.1(4) . . ?
C49 C50 C51 117.4(4) . . ?
C45 C50 C51 122.4(4) . . ?
C50 C51 C53 111.4(4) . . ?
C50 C51 C52 113.8(4) . . ?
C53 C51 C52 109.0(4) . . ?
C50 C51 H51 107.5 . . ?
C53 C51 H51 107.5 . . ?
C52 C51 H51 107.5 . . ?
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 . . ?
C46 C54 C55 110.6(4) . . ?
C46 C54 C56 112.3(4) . . ?
C55 C54 C56 109.6(4) . . ?
C46 C54 H54 108.1 . . ?
C55 C54 H54 108.1 . . ?
C56 C54 H54 108.1 . . ?
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 N6 107.1(3) . . ?
N5 C57 Al2 128.1(3) . . ?
N6 C57 Al2 123.6(3) . . ?
N5 C57 Al1 53.8(2) . . ?
N6 C57 Al1 53.4(2) . . ?
Al2 C57 Al1 169.6(2) . . ?
N8 C58 N7 135.4(4) . . ?
N8 C58 C29 114.2(4) . . ?
N7 C58 C29 110.3(3) . . ?
C60 C59 C70 112.7(4) . . ?
C60 C59 H59A 109.0 . . ?
C70 C59 H59A 109.0 . . ?
C60 C59 H59B 109.0 . . ?
C70 C59 H59B 109.0 . . ?
H59A C59 H59B 107.8 . . ?
C61 C60 C59 110.1(4) . . ?
C61 C60 H60A 109.6 . . ?
C59 C60 H60A 109.6 . . ?
C61 C60 H60B 109.6 . . ?
C59 C60 H60B 109.6 . . ?
H60A C60 H60B 108.2 . . ?
C60 C61 C62 110.5(4) . . ?
C60 C61 H61A 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 108.1 . . ?
C63 C62 C61 111.4(4) . . ?
C63 C62 H62A 109.4 . . ?
C61 C62 H62A 109.4 . . ?
C63 C62 H62B 109.4 . . ?
C61 C62 H62B 109.4 . . ?
H62A C62 H62B 108.0 . . ?
C70 C63 C62 112.8(4) . . ?
C70 C63 H63A 109.0 . . ?
C62 C63 H63A 109.0 . . ?
C70 C63 H63B 109.0 . . ?
C62 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
N5 C64 C69 107.2(3) . . ?
N5 C64 C65 110.8(3) . . ?
C69 C64 C65 109.4(4) . . ?
N5 C64 H64 109.8 . . ?
C69 C64 H64 109.8 . . ?
C65 C64 H64 109.8 . . ?
C66 C65 C64 112.6(4) . . ?
C66 C65 H65A 109.1 . . ?
C64 C65 H65A 109.1 . . ?
C66 C65 H65B 109.1 . . ?
C64 C65 H65B 109.1 . . ?
H65A C65 H65B 107.8 . . ?
C67 C66 C65 111.1(4) . . ?
C67 C66 H66A 109.4 . . ?
C65 C66 H66A 109.4 . . ?
C67 C66 H66B 109.4 . . ?
C65 C66 H66B 109.4 . . ?
H66A C66 H66B 108.0 . . ?
C66 C67 C68 110.2(4) . . ?
C66 C67 H67A 109.6 . . ?
C68 C67 H67A 109.6 . . ?
C66 C67 H67B 109.6 . . ?
C68 C67 H67B 109.6 . . ?
H67A C67 H67B 108.1 . . ?
C69 C68 C67 110.6(4) . . ?
C69 C68 H68A 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 108.1 . . ?
C68 C69 C64 111.9(4) . . ?
C68 C69 H69A 109.2 . . ?
C64 C69 H69A 109.2 . . ?
C68 C69 H69B 109.2 . . ?
C64 C69 H69B 109.2 . . ?
H69A C69 H69B 107.9 . . ?
N6 C70 C63 108.9(4) . . ?
N6 C70 C59 109.0(3) . . ?
C63 C70 C59 111.2(4) . . ?
N6 C70 H58 109.3 . . ?
C63 C70 H58 109.3 . . ?
C59 C70 H58 109.3 . . ?
N8 C71 C72 110.8(4) . . ?
N8 C71 C76 109.9(4) . . ?
C72 C71 C76 108.7(4) . . ?
N8 C71 H71 109.2 . . ?
C72 C71 H71 109.2 . . ?
C76 C71 H71 109.2 . . ?
C73 C72 C71 112.5(4) . . ?
C73 C72 H72A 109.1 . . ?
C71 C72 H72A 109.1 . . ?
C73 C72 H72B 109.1 . . ?
C71 C72 H72B 109.1 . . ?
H72A C72 H72B 107.8 . . ?
C72 C73 C74 111.7(4) . . ?
C72 C73 H73A 109.3 . . ?
C74 C73 H73A 109.3 . . ?
C72 C73 H73B 109.3 . . ?
C74 C73 H73B 109.3 . . ?
H73A C73 H73B 108.0 . . ?
C75 C74 C73 110.6(4) . . ?
C75 C74 H74A 109.5 . . ?
C73 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 108.1 . . ?
C74 C75 C76 111.6(4) . . ?
C74 C75 H75A 109.3 . . ?
C76 C75 H75A 109.3 . . ?
C74 C75 H75B 109.3 . . ?
C76 C75 H75B 109.3 . . ?
H75A C75 H75B 108.0 . . ?
C71 C76 C75 111.2(4) . . ?
C71 C76 Na1 86.8(3) . . ?
C75 C76 Na1 161.8(3) . . ?
C71 C76 H76A 109.4 . . ?
C75 C76 H76A 109.4 . . ?
Na1 C76 H76A 64.4 . . ?
C71 C76 H76B 109.4 . . ?
C75 C76 H76B 109.4 . . ?
Na1 C76 H76B 60.0 . . ?
H76A C76 H76B 108.0 . . ?
N7 C77 C78 111.3(3) . . ?
N7 C77 C82 112.8(3) . . ?
C78 C77 C82 109.8(3) . . ?
N7 C77 H77 107.6 . . ?
C78 C77 H77 107.6 . . ?
C82 C77 H77 107.6 . . ?
C77 C78 C79 110.3(3) . . ?
C77 C78 H78A 109.6 . . ?
C79 C78 H78A 109.6 . . ?
C77 C78 H78B 109.6 . . ?
C79 C78 H78B 109.6 . . ?
H78A C78 H78B 108.1 . . ?
C80 C79 C78 110.7(4) . . ?
C80 C79 H79A 109.5 . . ?
C78 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 108.1 . . ?
C81 C80 C79 111.4(4) . . ?
C81 C80 H80A 109.4 . . ?
C79 C80 H80A 109.4 . . ?
C81 C80 H80B 109.4 . . ?
C79 C80 H80B 109.4 . . ?
H80A C80 H80B 108.0 . . ?
C80 C81 C82 110.8(4) . . ?
C80 C81 H81A 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C82 C81 H81B 109.5 . . ?
H81A C81 H81B 108.1 . . ?
C77 C82 C81 111.6(4) . . ?
C77 C82 H82A 109.3 . . ?
C81 C82 H82A 109.3 . . ?
C77 C82 H82B 109.3 . . ?
C81 C82 H82B 109.3 . . ?
H82A C82 H82B 108.0 . . ?
C89 C83 H94A 109.5 . . ?
C89 C83 H94B 109.5 . . ?
H94A C83 H94B 109.5 . . ?
C89 C83 H94C 109.5 . . ?
H94A C83 H94C 109.5 . . ?
H94B C83 H94C 109.5 . . ?
C89 C84 C85 126.6(6) . . ?
C89 C84 H84 116.7 . . ?
C85 C84 H84 116.7 . . ?
C86 C85 C84 117.7(7) . . ?
C86 C85 H85 121.2 . . ?
C84 C85 H85 121.2 . . ?
C85 C86 C87 118.8(7) . . ?
C85 C86 H86 120.6 . . ?
C87 C86 H86 120.6 . . ?
C88 C87 C86 124.4(7) . . ?
C88 C87 H87 117.8 . . ?
C86 C87 H87 117.8 . . ?
C87 C88 C89 116.7(7) . . ?
C87 C88 H88 121.7 . . ?
C89 C88 H88 121.7 . . ?
C84 C89 C83 125.2(7) . . ?
C84 C89 C88 115.7(7) . . ?
C83 C89 C88 119.1(7) . . ?
C91 C90 O1 107.9(6) . . ?
C91 C90 H90A 110.1 . . ?
O1 C90 H90A 110.1 . . ?
C91 C90 H90B 110.1 . . ?
O1 C90 H90B 110.1 . . ?
H90A C90 H90B 108.4 . . ?
C90 C91 C92 105.4(8) . . ?
C90 C91 H99A 110.7 . . ?
C92 C91 H99A 110.7 . . ?
C90 C91 H99B 110.7 . . ?
C92 C91 H99B 110.7 . . ?
H99A C91 H99B 108.8 . . ?
C91 C92 C93 104.8(7) . . ?
C91 C92 H10A 110.8 . . ?
C93 C92 H10A 110.8 . . ?
C91 C92 H10B 110.8 . . ?
C93 C92 H10B 110.8 . . ?
H10A C92 H10B 108.9 . . ?
O1 C93 C92 105.6(6) . . ?
O1 C93 H10C 110.6 . . ?
C92 C93 H10C 110.6 . . ?
O1 C93 H10D 110.6 . . ?
C92 C93 H10D 110.6 . . ?
H10C C93 H10D 108.8 . . ?
O2 C94 C95 107.0(7) . . ?
O2 C94 H95A 110.3 . . ?
C95 C94 H95A 110.3 . . ?
O2 C94 H95B 110.3 . . ?
C95 C94 H95B 110.3 . . ?
H95A C94 H95B 108.6 . . ?
C96 C95 C94 105.0(7) . . ?
C96 C95 H96A 110.7 . . ?
C94 C95 H96A 110.7 . . ?
C96 C95 H96B 110.7 . . ?
C94 C95 H96B 110.7 . . ?
H96A C95 H96B 108.8 . . ?
C97 C96 C95 111.7(9) . . ?
C97 C96 H97A 109.3 . . ?
C95 C96 H97A 109.3 . . ?
C97 C96 H97B 109.3 . . ?
C95 C96 H97B 109.3 . . ?
H97A C96 H97B 107.9 . . ?
C96 C97 O2 109.2(7) . . ?
C96 C97 H98A 109.8 . . ?
O2 C97 H98A 109.8 . . ?
C96 C97 H98B 109.8 . . ?
O2 C97 H98B 109.8 . . ?
H98A C97 H98B 108.3 . . ?
C99 C98 H10E 109.5 . . ?
C99 C98 H10F 109.5 . . ?
H10E C98 H10F 109.5 . . ?
C99 C98 H10G 109.5 . . ?
H10E C98 H10G 109.5 . . ?
H10F C98 H10G 109.5 . . ?
C100 C99 C104 116.3(6) . . ?
C100 C99 C98 123.1(6) . . ?
C104 C99 C98 120.6(6) . . ?
C101 C100 C99 120.4(6) . . ?
C101 C100 H104 119.8 . . ?
C99 C100 H104 119.8 . . ?
C102 C101 C100 124.0(7) . . ?
C102 C101 H105 118.0 . . ?
C100 C101 H105 118.0 . . ?
C101 C102 C103 117.4(7) . . ?
C101 C102 H107 121.3 . . ?
C103 C102 H107 121.3 . . ?
C102 C103 C104 123.7(7) . . ?
C102 C103 H106 118.1 . . ?
C104 C103 H106 118.1 . . ?
C103 C104 C99 118.1(6) . . ?
C103 C104 H108 120.9 . . ?
C99 C104 H108 120.9 . . ?
C108 C105 C106 124.2(18) . . ?
C108 C105 C107 118(2) . 2_655 ?
C106 C105 C107 117.5(14) . 2_655 ?
C107 C106 C105 120.9(11) . . ?
C107 C106 H109 119.6 . . ?
C105 C106 H109 119.6 . . ?
C106 C107 C105 121.6(13) . 2_655 ?
C106 C107 H110 119.2 . . ?
C105 C107 H110 119.2 2_655 . ?
C105 C108 H11A 109.5 . . ?
C105 C108 H11B 109.5 . . ?
H11A C108 H11B 109.5 . . ?
C105 C108 H11C 109.5 . . ?
H11A C108 H11C 109.5 . . ?
H11B C108 H11C 109.5 . . ?
C1 N1 C17 117.4(3) . . ?
C1 N1 Al1 106.5(3) . . ?
C17 N1 Al1 135.8(3) . . ?
C5 N2 C2 118.0(3) . . ?
C5 N2 Al1 132.7(3) . . ?
C2 N2 Al1 106.3(3) . . ?
C45 N3 C29 118.1(3) . . ?
C45 N3 Al2 146.7(3) . . ?
C29 N3 Al2 92.9(2) . . ?
C30 N4 C33 115.0(3) . . ?
C30 N4 Al2 103.9(3) . . ?
C33 N4 Al2 141.1(3) . . ?
C57 N5 C64 125.9(3) . . ?
C57 N5 Al1 92.1(2) . . ?
C64 N5 Al1 141.9(3) . . ?
C57 N6 C70 121.6(3) . . ?
C57 N6 Al1 91.5(2) . . ?
C70 N6 Al1 138.1(3) . . ?
C58 N7 C77 122.6(3) . . ?
C58 N7 Al2 103.7(3) . . ?
C77 N7 Al2 133.4(3) . . ?
C58 N8 C71 125.1(4) . . ?
C58 N8 Na1 115.7(3) . . ?
C71 N8 Na1 107.5(2) . . ?
O1 Na1 O2 90.81(15) . . ?
O1 Na1 N8 151.46(16) . . ?
O2 Na1 N8 103.91(14) . . ?
O1 Na1 C32 101.63(15) . . ?
O2 Na1 C32 118.28(17) . . ?
N8 Na1 C32 92.83(14) . . ?
O1 Na1 C76 99.33(15) . . ?
O2 Na1 C76 95.66(16) . . ?
N8 Na1 C76 55.54(13) . . ?
C32 Na1 C76 139.39(15) . . ?
O1 Na1 H32A 100.4(12) . . ?
O2 Na1 H32A 99.0(13) . . ?
N8 Na1 H32A 101.3(12) . . ?
C32 Na1 H32A 19.5(13) . . ?
C76 Na1 H32A 155.2(13) . . ?
C93 O1 C90 108.4(5) . . ?
C93 O1 Na1 129.3(4) . . ?
C90 O1 Na1 121.9(3) . . ?
C94 O2 C97 106.9(5) . . ?
C94 O2 Na1 130.7(4) . . ?
C97 O2 Na1 122.4(4) . . ?
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 1.838(4) . ?
Al1 N2 1.843(4) . ?
Al1 N6 1.909(4) . ?
Al1 N5 1.920(4) . ?
Al1 C57 2.378(4) . ?
Al2 N3 1.826(4) . ?
Al2 N7 1.901(4) . ?
Al2 N4 1.912(4) . ?
Al2 C57 2.062(4) . ?
Al2 C29 2.423(4) . ?
C1 C2 1.341(7) . ?
C1 N1 1.427(5) . ?
C1 C3 1.508(6) . ?
C2 N2 1.434(6) . ?
C2 C4 1.509(6) . ?
C3 H4A 0.9800 . ?
C3 H4B 0.9800 . ?
C3 H4C 0.9800 . ?
C4 H3A 0.9800 . ?
C4 H3B 0.9800 . ?
C4 H3C 0.9800 . ?
C5 N2 1.412(6) . ?
C5 C6 1.415(6) . ?
C5 C10 1.416(6) . ?
C6 C7 1.397(7) . ?
C6 C11 1.524(6) . ?
C7 C8 1.396(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.371(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.401(7) . ?
C9 H9 0.9500 . ?
C10 C14 1.518(6) . ?
C11 C12 1.530(7) . ?
C11 C13 1.539(7) . ?
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 1.490(9) . ?
C14 C15 1.513(8) . ?
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 1.410(6) . ?
C17 C22 1.418(6) . ?
C17 N1 1.435(6) . ?
C18 C19 1.397(7) . ?
C18 C23 1.528(6) . ?
C19 C20 1.390(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(7) . ?
C21 H21 0.9500 . ?
C22 C26 1.522(6) . ?
C23 C25 1.510(6) . ?
C23 C24 1.526(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 C28 1.509(6) . ?
C26 C27 1.542(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 N3 1.502(5) . ?
C29 C31 1.520(6) . ?
C29 C30 1.540(6) . ?
C29 C58 1.601(6) . ?
C30 C32 1.356(6) . ?
C30 N4 1.381(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 Na1 2.727(5) . ?
C32 H32A 0.95(5) . ?
C32 H32B 1.05(6) . ?
C33 C38 1.405(6) . ?
C33 C34 1.414(6) . ?
C33 N4 1.445(5) . ?
C34 C35 1.394(6) . ?
C34 C39 1.516(6) . ?
C35 C36 1.384(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.379(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.394(6) . ?
C37 H37 0.9500 . ?
C38 C42 1.526(6) . ?
C39 C41 1.527(6) . ?
C39 C40 1.539(6) . ?
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 1.514(6) . ?
C42 C44 1.534(6) . ?
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 1.415(6) . ?
C45 N3 1.427(5) . ?
C45 C46 1.429(6) . ?
C46 C47 1.388(6) . ?
C46 C54 1.516(6) . ?
C47 C48 1.374(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.388(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.388(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.510(6) . ?
C51 C53 1.519(7) . ?
C51 C52 1.528(7) . ?
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 1.522(6) . ?
C54 C56 1.548(6) . ?
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 1.335(5) . ?
C57 N6 1.370(5) . ?
C58 N8 1.302(5) . ?
C58 N7 1.364(5) . ?
C59 C60 1.526(6) . ?
C59 C70 1.530(6) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.504(7) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.524(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.523(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C70 1.515(6) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 N5 1.468(5) . ?
C64 C69 1.524(6) . ?
C64 C65 1.531(6) . ?
C64 H64 1.0000 . ?
C65 C66 1.522(6) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.521(7) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.526(7) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.516(6) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 N6 1.469(5) . ?
C70 H58 1.0000 . ?
C71 N8 1.474(5) . ?
C71 C72 1.531(6) . ?
C71 C76 1.534(6) . ?
C71 H71 1.0000 . ?
C72 C73 1.515(6) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.529(7) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.508(8) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.536(7) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 Na1 2.836(5) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 N7 1.469(5) . ?
C77 C78 1.524(6) . ?
C77 C82 1.525(6) . ?
C77 H77 1.0000 . ?
C78 C79 1.538(6) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.517(7) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.514(7) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.533(6) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C89 1.444(11) . ?
C83 H94A 0.9800 . ?
C83 H94B 0.9800 . ?
C83 H94C 0.9800 . ?
C84 C89 1.345(9) . ?
C84 C85 1.396(9) . ?
C84 H84 0.9500 . ?
C85 C86 1.317(9) . ?
C85 H85 0.9500 . ?
C86 C87 1.437(9) . ?
C86 H86 0.9500 . ?
C87 C88 1.334(10) . ?
C87 H87 0.9500 . ?
C88 C89 1.476(10) . ?
C88 H88 0.9500 . ?
C90 C91 1.404(10) . ?
C90 O1 1.438(7) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.457(12) . ?
C91 H99A 0.9900 . ?
C91 H99B 0.9900 . ?
C92 C93 1.478(10) . ?
C92 H10A 0.9900 . ?
C92 H10B 0.9900 . ?
C93 O1 1.415(8) . ?
C93 H10C 0.9900 . ?
C93 H10D 0.9900 . ?
C94 O2 1.367(8) . ?
C94 C95 1.471(11) . ?
C94 H95A 0.9900 . ?
C94 H95B 0.9900 . ?
C95 C96 1.372(13) . ?
C95 H96A 0.9900 . ?
C95 H96B 0.9900 . ?
C96 C97 1.303(11) . ?
C96 H97A 0.9900 . ?
C96 H97B 0.9900 . ?
C97 O2 1.430(7) . ?
C97 H98A 0.9900 . ?
C97 H98B 0.9900 . ?
C98 C99 1.472(9) . ?
C98 H10E 0.9800 . ?
C98 H10F 0.9800 . ?
C98 H10G 0.9800 . ?
C99 C100 1.392(8) . ?
C99 C104 1.436(9) . ?
C100 C101 1.368(8) . ?
C100 H104 0.9500 . ?
C101 C102 1.312(9) . ?
C101 H105 0.9500 . ?
C102 C103 1.352(11) . ?
C102 H107 0.9500 . ?
C103 C104 1.377(10) . ?
C103 H106 0.9500 . ?
C104 H108 0.9500 . ?
C105 C108 1.23(2) . ?
C105 C106 1.372(17) . ?
C105 C107 1.385(14) 2_655 ?
C106 C107 1.344(18) . ?
C106 H109 0.9500 . ?
C107 C105 1.385(14) 2_655 ?
C107 H110 0.9500 . ?
C108 H11A 0.9800 . ?
C108 H11B 0.9800 . ?
C108 H11C 0.9800 . ?
N8 Na1 2.376(4) . ?
Na1 O1 2.285(4) . ?
Na1 O2 2.310(4) . ?
Na1 H32A 2.30(5) . ?
