#------------------------------------------------------------------------------
#$Date: 2019-07-20 02:48:49 +0300 (Sat, 20 Jul 2019) $
#$Revision: 217177 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/38/7123887.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_7123887
loop_
_publ_author_name
'Chen, Weixing'
'Zhao, Yanxia'
'Xu, Wenhua'
'Su, Ji-Hu'
'Shen, Lingyi'
'Liu, Li'
'Wu, Biao'
'Yang, Xiao-Juan'
_publ_section_title
;
 Reductive linear- and cyclo-trimerization of isocyanides using an
 Al--Al-bonded compound
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC04344F
_journal_year                    2019
_chemical_formula_sum            'C192 H302 Al4 N14 Na2 O9'
_chemical_formula_weight         3104.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc21pb58
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-02-21 deposited with the CCDC.    2019-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 111.31(3)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            4
_cell_length_a                   26.810(5)
_cell_length_b                   26.916(5)
_cell_length_c                   28.097(6)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      24.70
_cell_measurement_theta_min      2.30
_cell_volume                     18889(7)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1012
_diffrn_reflns_av_unetI/netI     0.0722
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            103837
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.748
_diffrn_reflns_theta_max         24.748
_diffrn_reflns_theta_min         2.225
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6792
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_transmission_factor_max   0.7451
_exptl_transmission_factor_min   0.4427
_refine_diff_density_max         1.328
_refine_diff_density_min         -1.300
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1002
_refine_ls_number_reflns         16063
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.1686
_refine_ls_R_factor_gt           0.1013
_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)+(0.0500P)²+80.8100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2179
_refine_ls_wR_factor_ref         0.2531
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9261
_reflns_number_total             16063
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc04344f6.cif
_cod_data_source_block           02_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7123887
_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   0.974
_shelx_estimated_absorpt_t_max   0.979
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'
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
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
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'
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
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 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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
