#------------------------------------------------------------------------------
#$Date: 2020-07-06 04:57:34 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253806 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/64/7126461.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_7126461
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            'C85.5 H128 Al2 N8'
_chemical_formula_weight         1321.91
_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                100.431(3)
_cell_angle_beta                 95.380(3)
_cell_angle_gamma                110.218(3)
_cell_formula_units_Z            2
_cell_length_a                   12.9012(10)
_cell_length_b                   15.4561(13)
_cell_length_c                   22.3126(17)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.18
_cell_measurement_theta_min      2.56
_cell_volume                     4046.7(6)
_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 0.947
_diffrn_measured_fraction_theta_max 0.947
_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  0.0369
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32443
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        23.500
_diffrn_reflns_theta_max         23.500
_diffrn_reflns_theta_min         2.318
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_description       block
_exptl_crystal_F_000             1446
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6371
_platon_squeeze_details
;
;
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         11343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0400P)²+4.3046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1368
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8287
_reflns_number_total             11343
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc02048f2.cif
_cod_data_source_block           4
_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_formula_sum        'C85.50 H128 Al2 N8'
_cod_database_code               7126461
_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   0.980
_shelx_estimated_absorpt_t_max   0.984
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 0.30455(6) 0.77813(6) 0.77841(4) 0.0280(2) Uani 1 1 d . . . . .
Al2 Al 0.24098(6) 0.47314(6) 0.75374(4) 0.0267(2) Uani 1 1 d . . . . .
C1 C 0.2481(2) 0.9267(2) 0.79572(14) 0.0352(7) Uani 1 1 d . . . . .
C2 C 0.3566(2) 0.9588(2) 0.82298(14) 0.0348(7) Uani 1 1 d . . . . .
C3 C 0.1724(3) 0.9819(2) 0.80468(17) 0.0521(9) Uani 1 1 d . . . . .
H3A H 0.1236 0.9591 0.8341 0.078 Uiso 1 1 calc R U . . .
H3B H 0.1263 0.9734 0.7650 0.078 Uiso 1 1 calc R U . . .
H3C H 0.2179 1.0493 0.8208 0.078 Uiso 1 1 calc R U . . .
C4 C 0.4158(3) 1.0507(2) 0.86950(16) 0.0511(9) Uani 1 1 d . . . . .
H4A H 0.4760 1.0923 0.8525 0.077 Uiso 1 1 calc R U . . .
H4B H 0.4476 1.0386 0.9073 0.077 Uiso 1 1 calc R U . . .
H4C H 0.3624 1.0812 0.8792 0.077 Uiso 1 1 calc R U . . .
C5 C 0.0974(2) 0.8002(2) 0.71854(14) 0.0365(7) Uani 1 1 d . . . . .
C6 C 0.0959(2) 0.8099(2) 0.65711(14) 0.0401(8) Uani 1 1 d . . . . .
C7 C -0.0076(3) 0.7763(2) 0.61762(16) 0.0497(9) Uani 1 1 d . . . . .
H7 H -0.0092 0.7825 0.5760 0.060 Uiso 1 1 calc R U . . .
C8 C -0.1062(3) 0.7352(2) 0.63715(17) 0.0518(9) Uani 1 1 d . . . . .
H8 H -0.1750 0.7113 0.6091 0.062 Uiso 1 1 calc R U . . .
C9 C -0.1051(3) 0.7286(2) 0.69747(17) 0.0491(9) Uani 1 1 d . . . . .
H9 H -0.1741 0.7014 0.7112 0.059 Uiso 1 1 calc R U . . .
C10 C -0.0047(2) 0.7609(2) 0.73935(15) 0.0398(8) Uani 1 1 d . . . . .
C11 C 0.2020(3) 0.8602(2) 0.63390(15) 0.0479(8) Uani 1 1 d . . . . .
H11 H 0.2659 0.8557 0.6604 0.057 Uiso 1 1 calc R U . . .
C12 C 0.2025(3) 0.8151(3) 0.56691(16) 0.0709(12) Uani 1 1 d . . . . .
H12A H 0.1783 0.7463 0.5615 0.106 Uiso 1 1 calc R U . . .
H12B H 0.2784 0.8404 0.5575 0.106 Uiso 1 1 calc R U . . .
H12C H 0.1510 0.8298 0.5389 0.106 Uiso 1 1 calc R U . . .
C13 C 0.2221(3) 0.9656(3) 0.6414(2) 0.0689(11) Uani 1 1 d . . . . .
H13A H 0.1596 0.9725 0.6167 0.103 Uiso 1 1 calc R U . . .
H13B H 0.2920 0.9974 0.6271 0.103 Uiso 1 1 calc R U . . .
H13C H 0.2274 0.9944 0.6850 0.103 Uiso 1 1 calc R U . . .
C14 C -0.0096(3) 0.7545(2) 0.80566(16) 0.0490(9) Uani 1 1 d . . . . .
H14 H 0.0667 0.7930 0.8302 0.059 Uiso 1 1 calc R U . . .
C15 C -0.0922(3) 0.7954(3) 0.83342(18) 0.0677(11) Uani 1 1 d . . . . .
H15A H -0.0723 0.8610 0.8294 0.102 Uiso 1 1 calc R U . . .
H15B H -0.0884 0.7937 0.8772 0.102 Uiso 1 1 calc R U . . .
H15C H -0.1685 0.7576 0.8113 0.102 Uiso 1 1 calc R U . . .
C16 C -0.0377(3) 0.6520(3) 0.81213(19) 0.0661(11) Uani 1 1 d . . . . .
H16A H -0.1095 0.6113 0.7858 0.099 Uiso 1 1 calc R U . . .
H16B H -0.0429 0.6492 0.8553 0.099 Uiso 1 1 calc R U . . .
H16C H 0.0214 0.6301 0.7994 0.099 Uiso 1 1 calc R U . . .
C17 C 0.5331(2) 0.9358(2) 0.81499(13) 0.0318(7) Uani 1 1 d . . . . .
C18 C 0.6056(2) 0.9118(2) 0.85524(14) 0.0362(7) Uani 1 1 d . . . . .
C19 C 0.7200(3) 0.9558(3) 0.85958(16) 0.0508(9) Uani 1 1 d . . . . .
H19 H 0.7687 0.9380 0.8851 0.061 Uiso 1 1 calc R U . . .
C20 C 0.7656(3) 1.0247(3) 0.82783(18) 0.0622(11) Uani 1 1 d . . . . .
H20 H 0.8445 1.0563 0.8331 0.075 Uiso 1 1 calc R U . . .
C21 C 0.6953(3) 1.0469(3) 0.78854(16) 0.0528(9) Uani 1 1 d . . . . .
H21 H 0.7268 1.0944 0.7667 0.063 Uiso 1 1 calc R U . . .
C22 C 0.5794(2) 1.0020(2) 0.77982(14) 0.0384(7) Uani 1 1 d . . . . .
C23 C 0.5604(2) 0.8439(2) 0.89550(14) 0.0395(8) Uani 1 1 d . . . . .
H23 H 0.4838 0.7993 0.8742 0.047 Uiso 1 1 calc R U . . .
C24 C 0.5483(3) 0.8970(3) 0.95675(17) 0.0707(12) Uani 1 1 d . . . . .
H24A H 0.6213 0.9452 0.9772 0.106 Uiso 1 1 calc R U . . .
H24B H 0.5210 0.8526 0.9831 0.106 Uiso 1 1 calc R U . . .
H24C H 0.4947 0.9277 0.9496 0.106 Uiso 1 1 calc R U . . .
C25 C 0.6312(3) 0.7847(3) 0.90499(19) 0.0633(11) Uani 1 1 d . . . . .
H25A H 0.6401 0.7530 0.8647 0.095 Uiso 1 1 calc R U . . .
H25B H 0.5938 0.7370 0.9275 0.095 Uiso 1 1 calc R U . . .
H25C H 0.7050 0.8259 0.9289 0.095 Uiso 1 1 calc R U . . .
C26 C 0.5091(3) 1.0233(2) 0.73023(14) 0.0432(8) Uani 1 1 d . . . . .
H26 H 0.4286 0.9940 0.7343 0.052 Uiso 1 1 calc R U . . .
C27 C 0.5236(3) 0.9779(3) 0.66655(15) 0.0561(9) Uani 1 1 d . . . . .
H27A H 0.6030 1.0025 0.6626 0.084 Uiso 1 1 calc R U . . .
H27B H 0.4797 0.9929 0.6346 0.084 Uiso 1 1 calc R U . . .
H27C H 0.4976 0.9090 0.6616 0.084 Uiso 1 1 calc R U . . .
C28 C 0.5373(4) 1.1290(3) 0.7354(2) 0.0811(13) Uani 1 1 d . . . . .
H28A H 0.5289 1.1583 0.7765 0.122 Uiso 1 1 calc R U . . .
H28B H 0.4863 1.1380 0.7038 0.122 Uiso 1 1 calc R U . . .
H28C H 0.6147 1.1586 0.7291 0.122 Uiso 1 1 calc R U . . .
C29 C 0.1760(2) 0.30264(19) 0.75634(13) 0.0321(7) Uani 1 1 d . . . . .
C30 C 0.2739(2) 0.3142(2) 0.71987(13) 0.0319(7) Uani 1 1 d . . . . .
C31 C 0.1434(3) 0.2148(2) 0.78272(14) 0.0396(7) Uani 1 1 d . . . . .
H31A H 0.2062 0.2191 0.8130 0.059 Uiso 1 1 calc R U . . .
H31B H 0.1248 0.1585 0.7492 0.059 Uiso 1 1 calc R U . . .
H31C H 0.0781 0.2102 0.8030 0.059 Uiso 1 1 calc R U . . .
C32 C 0.3074(3) 0.2429(2) 0.69900(15) 0.0446(8) Uani 1 1 d . . . . .
H32A H 0.3667 0.2528 0.6757 0.054 Uiso 1 1 calc R U . . .
H32B H 0.2717 0.1825 0.7075 0.054 Uiso 1 1 calc R U . . .
C33 C 0.1920(2) 0.3839(2) 0.86691(13) 0.0366(7) Uani 1 1 d . . . . .
C34 C 0.0924(3) 0.3839(2) 0.88898(14) 0.0441(8) Uani 1 1 d . . . . .
C35 C 0.0812(3) 0.3727(3) 0.94900(16) 0.0605(10) Uani 1 1 d . . . . .
H35 H 0.0141 0.3715 0.9638 0.073 Uiso 1 1 calc R U . . .
C36 C 0.1644(4) 0.3635(3) 0.98707(18) 0.0727(12) Uani 1 1 d . . . . .
H36 H 0.1552 0.3566 1.0279 0.087 Uiso 1 1 calc R U . . .
C37 C 0.2612(3) 0.3643(3) 0.96607(16) 0.0613(11) Uani 1 1 d . . . . .
H37 H 0.3188 0.3587 0.9930 0.074 Uiso 1 1 calc R U . . .
C38 C 0.2774(3) 0.3732(2) 0.90632(14) 0.0436(8) Uani 1 1 d . . . . .
C39 C -0.0038(2) 0.3930(2) 0.84954(15) 0.0458(8) Uani 1 1 d . . . . .
H39 H 0.0266 0.4220 0.8152 0.055 Uiso 1 1 calc R U . . .
C40 C -0.0960(3) 0.2969(3) 0.82029(18) 0.0615(10) Uani 1 1 d . . . . .
H40A H -0.0658 0.2582 0.7928 0.092 Uiso 1 1 calc R U . . .
H40B H -0.1577 0.3060 0.7965 0.092 Uiso 1 1 calc R U . . .
H40C H -0.1238 0.2647 0.8529 0.092 Uiso 1 1 calc R U . . .
C41 C -0.0570(3) 0.4572(3) 0.88506(18) 0.0614(10) Uani 1 1 d . . . . .
H41A H -0.0978 0.4257 0.9148 0.092 Uiso 1 1 calc R U . . .
H41B H -0.1089 0.4694 0.8558 0.092 Uiso 1 1 calc R U . . .
H41C H 0.0020 0.5173 0.9071 0.092 Uiso 1 1 calc R U . . .
C42 C 0.3847(3) 0.3710(2) 0.88499(16) 0.0491(9) Uani 1 1 d . . . . .
H42 H 0.3724 0.3615 0.8390 0.059 Uiso 1 1 calc R U . . .
C43 C 0.4835(3) 0.4634(3) 0.91097(16) 0.0585(10) Uani 1 1 d . . . . .
H43A H 0.4678 0.5151 0.8973 0.088 Uiso 1 1 calc R U . . .
H43B H 0.5508 0.4584 0.8961 0.088 Uiso 1 1 calc R U . . .
H43C H 0.4958 0.4764 0.9562 0.088 Uiso 1 1 calc R U . . .
C44 C 0.4148(4) 0.2887(3) 0.9001(2) 0.0925(15) Uani 1 1 d . . . . .
H44A H 0.4360 0.2996 0.9450 0.139 Uiso 1 1 calc R U . . .
H44B H 0.4778 0.2845 0.8800 0.139 Uiso 1 1 calc R U . . .
H44C H 0.3499 0.2293 0.8851 0.139 Uiso 1 1 calc R U . . .
C45 C 0.4004(2) 0.4212(2) 0.67005(13) 0.0312(7) Uani 1 1 d . . . . .
C46 C 0.3652(2) 0.4024(2) 0.60579(13) 0.0355(7) Uani 1 1 d . . . . .
C47 C 0.4466(3) 0.4204(2) 0.56808(15) 0.0446(8) Uani 1 1 d . . . . .
H47 H 0.4239 0.4092 0.5247 0.054 Uiso 1 1 calc R U . . .
C48 C 0.5591(3) 0.4542(2) 0.59205(17) 0.0523(9) Uani 1 1 d . . . . .
H48 H 0.6134 0.4671 0.5656 0.063 Uiso 1 1 calc R U . . .
C49 C 0.5918(3) 0.4688(2) 0.65395(17) 0.0496(9) Uani 1 1 d . . . . .
H49 H 0.6694 0.4914 0.6703 0.059 Uiso 1 1 calc R U . . .
C50 C 0.5146(2) 0.4516(2) 0.69399(15) 0.0390(8) Uani 1 1 d . . . . .
C51 C 0.2429(3) 0.3576(2) 0.57619(14) 0.0422(8) Uani 1 1 d . . . . .
H51 H 0.1970 0.3554 0.6100 0.051 Uiso 1 1 calc R U . . .
C52 C 0.2085(3) 0.4128(3) 0.53289(16) 0.0541(9) Uani 1 1 d . . . . .
H52A H 0.2263 0.4781 0.5555 0.081 Uiso 1 1 calc R U . . .
H52B H 0.1278 0.3827 0.5173 0.081 Uiso 1 1 calc R U . . .
H52C H 0.2495 0.4130 0.4981 0.081 Uiso 1 1 calc R U . . .
C53 C 0.2156(3) 0.2556(2) 0.54053(16) 0.0565(9) Uani 1 1 d . . . . .
H53A H 0.2612 0.2558 0.5078 0.085 Uiso 1 1 calc R U . . .
H53B H 0.1360 0.2270 0.5221 0.085 Uiso 1 1 calc R U . . .
H53C H 0.2321 0.2188 0.5689 0.085 Uiso 1 1 calc R U . . .
C54 C 0.5561(2) 0.4628(2) 0.76231(15) 0.0428(8) Uani 1 1 d . . . . .
H54 H 0.4891 0.4382 0.7824 0.051 Uiso 1 1 calc R U . . .
C55 C 0.6288(4) 0.4048(3) 0.7708(2) 0.0877(14) Uani 1 1 d . . . . .
H55A H 0.5859 0.3380 0.7512 0.132 Uiso 1 1 calc R U . . .
H55B H 0.6518 0.4113 0.8151 0.132 Uiso 1 1 calc R U . . .
H55C H 0.6955 0.4278 0.7518 0.132 Uiso 1 1 calc R U . . .
C56 C 0.6194(4) 0.5650(3) 0.79447(19) 0.0822(13) Uani 1 1 d . . . . .
H56A H 0.6794 0.5934 0.7720 0.123 Uiso 1 1 calc R U . . .
H56B H 0.6520 0.5690 0.8368 0.123 Uiso 1 1 calc R U . . .
H56C H 0.5680 0.5992 0.7955 0.123 Uiso 1 1 calc R U . . .
C57 C 0.2848(2) 0.6175(2) 0.76931(13) 0.0282(6) Uani 1 1 d . . . . .
C58 C 0.0828(2) 0.3065(2) 0.70658(13) 0.0326(7) Uani 1 1 d . . . . .
C59 C 0.2366(2) 0.6502(2) 0.87610(13) 0.0346(7) Uani 1 1 d . . . . .
H59 H 0.1629 0.5960 0.8678 0.041 Uiso 1 1 calc R U . . .
C60 C 0.2259(3) 0.7375(2) 0.91544(13) 0.0445(8) Uani 1 1 d . . . . .
H60A H 0.1636 0.7505 0.8944 0.053 Uiso 1 1 calc R U . . .
H60B H 0.2958 0.7929 0.9191 0.053 Uiso 1 1 calc R U . . .
C61 C 0.2041(3) 0.7253(3) 0.98022(15) 0.0641(11) Uani 1 1 d . . . . .
H61A H 0.2032 0.7851 1.0047 0.077 Uiso 1 1 calc R U . . .
H61B H 0.1296 0.6752 0.9769 0.077 Uiso 1 1 calc R U . . .
C62 C 0.2928(3) 0.6989(3) 1.01330(15) 0.0608(10) Uani 1 1 d . . . . .
H62A H 0.2731 0.6866 1.0536 0.073 Uiso 1 1 calc R U . . .
H62B H 0.3660 0.7522 1.0213 0.073 Uiso 1 1 calc R U . . .
C63 C 0.3018(3) 0.6114(3) 0.97444(15) 0.0575(10) Uani 1 1 d . . . . .
H63A H 0.2310 0.5567 0.9703 0.069 Uiso 1 1 calc R U . . .
H63B H 0.3629 0.5973 0.9956 0.069 Uiso 1 1 calc R U . . .
C64 C 0.3249(3) 0.6244(2) 0.91063(14) 0.0420(8) Uani 1 1 d . . . . .
H64A H 0.3273 0.5650 0.8863 0.050 Uiso 1 1 calc R U . . .
H64B H 0.3993 0.6750 0.9147 0.050 Uiso 1 1 calc R U . . .
C65 C 0.3829(2) 0.6530(2) 0.67945(13) 0.0327(7) Uani 1 1 d . . . . .
H65 H 0.3715 0.5842 0.6699 0.039 Uiso 1 1 calc R U . . .
C66 C 0.5075(2) 0.7122(2) 0.70136(15) 0.0455(8) Uani 1 1 d . . . . .
H66A H 0.5170 0.7793 0.7160 0.055 Uiso 1 1 calc R U . . .
H66B H 0.5349 0.6911 0.7369 0.055 Uiso 1 1 calc R U . . .
C67 C 0.5793(3) 0.7053(3) 0.65151(19) 0.0654(11) Uani 1 1 d . . . . .
H67A H 0.6574 0.7497 0.6675 0.078 Uiso 1 1 calc R U . . .
H67B H 0.5796 0.6404 0.6412 0.078 Uiso 1 1 calc R U . . .
C68 C 0.5351(3) 0.7289(3) 0.59346(18) 0.0663(12) Uani 1 1 d . . . . .
H68A H 0.5449 0.7966 0.6024 0.080 Uiso 1 1 calc R U . . .
H68B H 0.5788 0.7180 0.5606 0.080 Uiso 1 1 calc R U . . .
C69 C 0.4130(3) 0.6688(3) 0.57108(16) 0.0594(10) Uani 1 1 d . . . . .
H69A H 0.4043 0.6016 0.5579 0.071 Uiso 1 1 calc R U . . .
H69B H 0.3852 0.6881 0.5348 0.071 Uiso 1 1 calc R U . . .
C70 C 0.3431(3) 0.6788(2) 0.62181(13) 0.0411(8) Uani 1 1 d . . . . .
H70A H 0.3471 0.7451 0.6325 0.049 Uiso 1 1 calc R U . . .
H70B H 0.2638 0.6374 0.6059 0.049 Uiso 1 1 calc R U . . .
C71 C 0.0165(2) 0.4075(2) 0.65667(14) 0.0340(7) Uani 1 1 d . . . . .
H71 H 0.0152 0.3657 0.6166 0.041 Uiso 1 1 calc R U . . .
C72 C 0.0613(2) 0.5092(2) 0.64943(15) 0.0395(7) Uani 1 1 d . . . . .
H72A H 0.1397 0.5263 0.6421 0.047 Uiso 1 1 calc R U . . .
H72B H 0.0609 0.5523 0.6880 0.047 Uiso 1 1 calc R U . . .
C73 C -0.0106(3) 0.5209(3) 0.59521(16) 0.0532(9) Uani 1 1 d . . . . .
H73A H 0.0168 0.5883 0.5929 0.064 Uiso 1 1 calc R U . . .
H73B H -0.0031 0.4832 0.5561 0.064 Uiso 1 1 calc R U . . .
C74 C -0.1336(3) 0.4891(3) 0.60225(19) 0.0586(10) Uani 1 1 d . . . . .
H74A H -0.1428 0.5335 0.6374 0.070 Uiso 1 1 calc R U . . .
H74B H -0.1787 0.4909 0.5644 0.070 Uiso 1 1 calc R U . . .
C75 C -0.1771(3) 0.3892(2) 0.61322(17) 0.0522(9) Uani 1 1 d . . . . .
H75A H -0.1775 0.3435 0.5758 0.063 Uiso 1 1 calc R U . . .
H75B H -0.2550 0.3729 0.6211 0.063 Uiso 1 1 calc R U . . .
C76 C -0.1038(2) 0.3816(2) 0.66817(15) 0.0421(8) Uani 1 1 d . . . . .
H76A H -0.1064 0.4248 0.7061 0.051 Uiso 1 1 calc R U . . .
H76B H -0.1326 0.3161 0.6742 0.051 Uiso 1 1 calc R U . . .
C77 C -0.0158(2) 0.1284(2) 0.65150(14) 0.0379(7) Uani 1 1 d . . . . .
H77 H 0.0549 0.1170 0.6615 0.045 Uiso 1 1 calc R U . . .
C78 C -0.1020(3) 0.0785(2) 0.68807(15) 0.0461(8) Uani 1 1 d . . . . .
H78A H -0.1697 0.0938 0.6803 0.055 Uiso 1 1 calc R U . . .
H78B H -0.0710 0.1018 0.7328 0.055 Uiso 1 1 calc R U . . .
C79 C -0.1342(3) -0.0285(2) 0.67036(16) 0.0526(9) Uani 1 1 d . . . . .
H79A H -0.0677 -0.0444 0.6808 0.063 Uiso 1 1 calc R U . . .
H79B H -0.1919 -0.0590 0.6942 0.063 Uiso 1 1 calc R U . . .
C80 C -0.1796(3) -0.0660(2) 0.60167(16) 0.0507(9) Uani 1 1 d . . . . .
H80A H -0.1958 -0.1349 0.5905 0.061 Uiso 1 1 calc R U . . .
H80B H -0.2507 -0.0561 0.5921 0.061 Uiso 1 1 calc R U . . .
C81 C -0.0971(3) -0.0168(2) 0.56392(16) 0.0500(9) Uani 1 1 d . . . . .
H81A H -0.1313 -0.0392 0.5196 0.060 Uiso 1 1 calc R U . . .
H81B H -0.0300 -0.0336 0.5694 0.060 Uiso 1 1 calc R U . . .
C82 C -0.0618(3) 0.0902(2) 0.58244(14) 0.0442(8) Uani 1 1 d . . . . .
H82A H -0.1271 0.1076 0.5720 0.053 Uiso 1 1 calc R U . . .
H82B H -0.0036 0.1198 0.5586 0.053 Uiso 1 1 calc R U . . .
H1 H -0.037(3) 0.247(3) 0.6377(18) 0.077(13) Uiso 1 1 d . . . . .
N1 N 0.20195(18) 0.83090(16) 0.75978(11) 0.0336(6) Uani 1 1 d . . . . .
N2 N 0.41417(17) 0.89404(16) 0.81168(10) 0.0301(5) Uani 1 1 d . . . . .
N3 N 0.20765(18) 0.39210(16) 0.80537(10) 0.0308(6) Uani 1 1 d . . . . .
N4 N 0.31846(18) 0.40597(16) 0.71081(10) 0.0296(5) Uani 1 1 d . . . . .
N5 N 0.26565(18) 0.67334(16) 0.81752(10) 0.0301(5) Uani 1 1 d . . . . .
N6 N 0.32107(18) 0.67204(16) 0.72870(10) 0.0290(5) Uani 1 1 d . . . . .
N7 N 0.09155(18) 0.39363(16) 0.70439(10) 0.0310(6) Uani 1 1 d . . . . .
N8 N 0.0085(2) 0.23129(17) 0.66501(12) 0.0395(6) Uani 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'
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'
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 92.16(11) . . ?
N2 Al1 N6 126.92(10) . . ?
N1 Al1 N6 126.35(11) . . ?
N2 Al1 N5 125.04(11) . . ?
N1 Al1 N5 120.50(11) . . ?
N6 Al1 N5 69.36(10) . . ?
N2 Al1 C57 136.48(10) . . ?
N1 Al1 C57 131.09(10) . . ?
N6 Al1 C57 34.73(9) . . ?
N5 Al1 C57 34.64(9) . . ?
N3 Al2 N4 91.71(10) . . ?
N3 Al2 N7 85.98(10) . . ?
N4 Al2 N7 95.45(10) . . ?
N3 Al2 C57 131.72(11) . . ?
N4 Al2 C57 124.36(11) . . ?
N7 Al2 C57 116.96(10) . . ?
C2 C1 N1 116.4(2) . . ?
C2 C1 C3 124.3(3) . . ?
N1 C1 C3 119.1(2) . . ?
C1 C2 N2 116.5(3) . . ?
C1 C2 C4 124.9(3) . . ?
N2 C2 C4 118.1(2) . . ?
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 . . ?
C6 C5 C10 119.3(3) . . ?
C6 C5 N1 120.3(3) . . ?
C10 C5 N1 120.4(3) . . ?
C7 C6 C5 118.6(3) . . ?
C7 C6 C11 119.6(3) . . ?
C5 C6 C11 121.7(3) . . ?
C8 C7 C6 122.0(3) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C9 119.4(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C8 C9 C10 121.5(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C5 119.1(3) . . ?
C9 C10 C14 118.8(3) . . ?
C5 C10 C14 122.2(3) . . ?
C6 C11 C12 113.0(3) . . ?
C6 C11 C13 110.6(3) . . ?
C12 C11 C13 110.6(3) . . ?
C6 C11 H11 107.5 . . ?
C12 C11 H11 107.5 . . ?
C13 C11 H11 107.5 . . ?
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 110.9(3) . . ?
C10 C14 C15 112.6(3) . . ?
C16 C14 C15 110.7(3) . . ?
C10 C14 H14 107.5 . . ?
C16 C14 H14 107.5 . . ?
C15 C14 H14 107.5 . . ?
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 119.4(3) . . ?
C22 C17 N2 120.8(3) . . ?
C18 C17 N2 119.8(3) . . ?
C19 C18 C17 118.9(3) . . ?
C19 C18 C23 119.5(3) . . ?
C17 C18 C23 121.5(2) . . ?
C20 C19 C18 121.8(3) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C21 C20 C19 119.1(3) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 121.9(3) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C21 C22 C17 118.7(3) . . ?
C21 C22 C26 118.1(3) . . ?
C17 C22 C26 123.0(3) . . ?
C18 C23 C24 110.0(3) . . ?
C18 C23 C25 112.8(3) . . ?
C24 C23 C25 111.1(3) . . ?
C18 C23 H23 107.5 . . ?
C24 C23 H23 107.5 . . ?
C25 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 109.5(3) . . ?
C22 C26 C28 113.4(3) . . ?
C27 C26 C28 109.6(3) . . ?
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 . . ?
N3 C29 C31 112.4(2) . . ?
N3 C29 C30 107.2(2) . . ?
C31 C29 C30 114.1(2) . . ?
N3 C29 C58 105.2(2) . . ?
C31 C29 C58 115.7(2) . . ?
C30 C29 C58 101.1(2) . . ?
C32 C30 N4 126.0(3) . . ?
C32 C30 C29 122.8(3) . . ?
N4 C30 C29 111.1(2) . . ?
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 120.0 . . ?
C30 C32 H32B 120.0 . . ?
H32A C32 H32B 120.0 . . ?
C38 C33 C34 119.4(3) . . ?
C38 C33 N3 118.9(3) . . ?
C34 C33 N3 121.7(3) . . ?
C35 C34 C33 118.8(3) . . ?
C35 C34 C39 118.4(3) . . ?
C33 C34 C39 122.8(3) . . ?
C36 C35 C34 121.6(4) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C37 119.8(3) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C38 121.9(4) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 H37 119.1 . . ?
C37 C38 C33 118.6(3) . . ?
C37 C38 C42 119.6(3) . . ?
C33 C38 C42 121.8(3) . . ?
C34 C39 C40 112.0(3) . . ?
C34 C39 C41 113.4(3) . . ?
C40 C39 C41 108.4(3) . . ?
C34 C39 H39 107.6 . . ?
C40 C39 H39 107.6 . . ?
C41 C39 H39 107.6 . . ?
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 C43 112.5(3) . . ?
C38 C42 C44 112.8(3) . . ?
C43 C42 C44 109.4(3) . . ?
C38 C42 H42 107.3 . . ?
C43 C42 H42 107.3 . . ?
C44 C42 H42 107.3 . . ?
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 119.8(3) . . ?
C50 C45 N4 120.2(3) . . ?
C46 C45 N4 119.9(2) . . ?
C47 C46 C45 118.4(3) . . ?
C47 C46 C51 119.0(3) . . ?
C45 C46 C51 122.5(3) . . ?
C48 C47 C46 121.6(3) . . ?
C48 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C49 C48 C47 119.3(3) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C48 C49 C50 121.8(3) . . ?
C48 C49 H49 119.1 . . ?
C50 C49 H49 119.1 . . ?
C49 C50 C45 118.9(3) . . ?
C49 C50 C54 119.2(3) . . ?
C45 C50 C54 121.8(3) . . ?
C46 C51 C52 113.3(3) . . ?
C46 C51 C53 110.2(3) . . ?
C52 C51 C53 109.3(3) . . ?
C46 C51 H51 107.9 . . ?
C52 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(3) . . ?
C56 C54 C55 110.1(3) . . ?
C50 C54 C55 111.3(3) . . ?
C56 C54 H54 107.8 . . ?
C50 C54 H54 107.8 . . ?
C55 C54 H54 107.8 . . ?
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 N6 106.6(2) . . ?
N5 C57 Al2 126.3(2) . . ?
N6 C57 Al2 126.4(2) . . ?
N5 C57 Al1 53.72(14) . . ?
N6 C57 Al1 52.88(13) . . ?
Al2 C57 Al1 170.35(13) . . ?
N7 C58 N8 121.0(3) . . ?
N7 C58 C29 113.5(2) . . ?
N8 C58 C29 125.1(3) . . ?
N5 C59 C64 112.2(2) . . ?
N5 C59 C60 107.1(2) . . ?
C64 C59 C60 109.6(2) . . ?
N5 C59 H59 109.3 . . ?
C64 C59 H59 109.3 . . ?
C60 C59 H59 109.3 . . ?
C59 C60 C61 112.4(3) . . ?
C59 C60 H60A 109.1 . . ?
C61 C60 H60A 109.1 . . ?
C59 C60 H60B 109.1 . . ?
C61 C60 H60B 109.1 . . ?
H60A C60 H60B 107.8 . . ?
C62 C61 C60 111.6(3) . . ?
C62 C61 H61A 109.3 . . ?
C60 C61 H61A 109.3 . . ?
C62 C61 H61B 109.3 . . ?
C60 C61 H61B 109.3 . . ?
H61A C61 H61B 108.0 . . ?
C61 C62 C63 110.3(3) . . ?
C61 C62 H62A 109.6 . . ?
C63 C62 H62A 109.6 . . ?
C61 C62 H62B 109.6 . . ?
C63 C62 H62B 109.6 . . ?
H62A C62 H62B 108.1 . . ?
C62 C63 C64 111.8(3) . . ?
C62 C63 H63A 109.3 . . ?
C64 C63 H63A 109.3 . . ?
C62 C63 H63B 109.3 . . ?
C64 C63 H63B 109.3 . . ?
H63A C63 H63B 107.9 . . ?
C63 C64 C59 112.3(3) . . ?
C63 C64 H64A 109.1 . . ?
C59 C64 H64A 109.1 . . ?
C63 C64 H64B 109.1 . . ?
C59 C64 H64B 109.1 . . ?
H64A C64 H64B 107.9 . . ?
N6 C65 C70 110.6(2) . . ?
N6 C65 C66 108.9(2) . . ?
C70 C65 C66 109.0(2) . . ?
N6 C65 H65 109.4 . . ?
C70 C65 H65 109.4 . . ?
C66 C65 H65 109.4 . . ?
C67 C66 C65 113.6(3) . . ?
C67 C66 H66A 108.8 . . ?
C65 C66 H66A 108.8 . . ?
C67 C66 H66B 108.8 . . ?
C65 C66 H66B 108.8 . . ?
H66A C66 H66B 107.7 . . ?
C68 C67 C66 111.2(3) . . ?
C68 C67 H67A 109.4 . . ?
C66 C67 H67A 109.4 . . ?
C68 C67 H67B 109.4 . . ?
C66 C67 H67B 109.4 . . ?
H67A C67 H67B 108.0 . . ?
C69 C68 C67 111.0(3) . . ?
C69 C68 H68A 109.4 . . ?
C67 C68 H68A 109.4 . . ?
C69 C68 H68B 109.4 . . ?
C67 C68 H68B 109.4 . . ?
H68A C68 H68B 108.0 . . ?
C68 C69 C70 111.3(3) . . ?
C68 C69 H69A 109.4 . . ?
C70 C69 H69A 109.4 . . ?
C68 C69 H69B 109.4 . . ?
C70 C69 H69B 109.4 . . ?
H69A C69 H69B 108.0 . . ?
C65 C70 C69 112.3(3) . . ?
C65 C70 H70A 109.1 . . ?
C69 C70 H70A 109.1 . . ?
C65 C70 H70B 109.1 . . ?
C69 C70 H70B 109.1 . . ?
H70A C70 H70B 107.9 . . ?
N7 C71 C72 110.6(2) . . ?
N7 C71 C76 113.9(2) . . ?
C72 C71 C76 109.4(2) . . ?
N7 C71 H71 107.5 . . ?
C72 C71 H71 107.5 . . ?
C76 C71 H71 107.5 . . ?
C71 C72 C73 110.4(3) . . ?
C71 C72 H72A 109.6 . . ?
C73 C72 H72A 109.6 . . ?
C71 C72 H72B 109.6 . . ?
C73 C72 H72B 109.6 . . ?
H72A C72 H72B 108.1 . . ?
C74 C73 C72 111.5(3) . . ?
C74 C73 H73A 109.3 . . ?
C72 C73 H73A 109.3 . . ?
C74 C73 H73B 109.3 . . ?
C72 C73 H73B 109.3 . . ?
H73A C73 H73B 108.0 . . ?
C75 C74 C73 111.7(3) . . ?
C75 C74 H74A 109.3 . . ?
C73 C74 H74A 109.3 . . ?
C75 C74 H74B 109.3 . . ?
C73 C74 H74B 109.3 . . ?
H74A C74 H74B 108.0 . . ?
C74 C75 C76 110.8(3) . . ?
C74 C75 H75A 109.5 . . ?
C76 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C76 C75 H75B 109.5 . . ?
H75A C75 H75B 108.1 . . ?
C71 C76 C75 109.8(3) . . ?
C71 C76 H76A 109.7 . . ?
C75 C76 H76A 109.7 . . ?
C71 C76 H76B 109.7 . . ?
C75 C76 H76B 109.7 . . ?
H76A C76 H76B 108.2 . . ?
N8 C77 C78 111.5(2) . . ?
N8 C77 C82 107.0(2) . . ?
C78 C77 C82 109.4(2) . . ?
N8 C77 H77 109.6 . . ?
C78 C77 H77 109.6 . . ?
C82 C77 H77 109.6 . . ?
C77 C78 C79 111.6(3) . . ?
C77 C78 H78A 109.3 . . ?
C79 C78 H78A 109.3 . . ?
C77 C78 H78B 109.3 . . ?
C79 C78 H78B 109.3 . . ?
H78A C78 H78B 108.0 . . ?
C80 C79 C78 110.4(3) . . ?
C80 C79 H79A 109.6 . . ?
C78 C79 H79A 109.6 . . ?
C80 C79 H79B 109.6 . . ?
C78 C79 H79B 109.6 . . ?
H79A C79 H79B 108.1 . . ?
C81 C80 C79 111.2(3) . . ?
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 112.0(3) . . ?
C80 C81 H81A 109.2 . . ?
C82 C81 H81A 109.2 . . ?
C80 C81 H81B 109.2 . . ?
C82 C81 H81B 109.2 . . ?
H81A C81 H81B 107.9 . . ?
C81 C82 C77 111.7(3) . . ?
C81 C82 H82A 109.3 . . ?
C77 C82 H82A 109.3 . . ?
C81 C82 H82B 109.3 . . ?
C77 C82 H82B 109.3 . . ?
H82A C82 H82B 107.9 . . ?
C5 N1 C1 118.6(2) . . ?
C5 N1 Al1 135.6(2) . . ?
C1 N1 Al1 105.71(17) . . ?
C17 N2 C2 116.3(2) . . ?
C17 N2 Al1 136.23(18) . . ?
C2 N2 Al1 105.51(17) . . ?
C33 N3 C29 118.0(2) . . ?
C33 N3 Al2 145.14(19) . . ?
C29 N3 Al2 96.41(16) . . ?
C30 N4 C45 115.6(2) . . ?
C30 N4 Al2 105.68(17) . . ?
C45 N4 Al2 138.49(18) . . ?
C57 N5 C59 127.5(2) . . ?
C57 N5 Al1 91.63(17) . . ?
C59 N5 Al1 140.61(19) . . ?
C57 N6 C65 126.2(2) . . ?
C57 N6 Al1 92.39(16) . . ?
C65 N6 Al1 138.15(19) . . ?
C58 N7 C71 119.1(2) . . ?
C58 N7 Al2 103.54(17) . . ?
C71 N7 Al2 134.15(19) . . ?
C58 N8 C77 134.5(3) . . ?
C58 N8 H1 113(2) . . ?
C77 N8 H1 112(2) . . ?
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 1.825(2) . ?
Al1 N1 1.832(2) . ?
Al1 N6 1.895(2) . ?
Al1 N5 1.915(2) . ?
Al1 C57 2.375(3) . ?
Al2 N3 1.823(2) . ?
Al2 N4 1.879(2) . ?
Al2 N7 1.978(2) . ?
Al2 C57 2.057(3) . ?
C1 C2 1.351(4) . ?
C1 N1 1.436(4) . ?
C1 C3 1.508(4) . ?
C2 N2 1.441(3) . ?
C2 C4 1.498(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 1.405(4) . ?
C5 C10 1.408(4) . ?
C5 N1 1.434(3) . ?
C6 C7 1.402(4) . ?
C6 C11 1.513(4) . ?
C7 C8 1.362(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.367(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.399(4) . ?
C9 H9 0.9500 . ?
C10 C14 1.507(4) . ?
C11 C12 1.532(5) . ?
C11 C13 1.533(5) . ?
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 1.534(5) . ?
C14 C15 1.538(4) . ?
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 1.406(4) . ?
C17 C18 1.422(4) . ?
C17 N2 1.433(3) . ?
C18 C19 1.381(4) . ?
C18 C23 1.505(4) . ?
C19 C20 1.379(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.373(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(4) . ?
C21 H21 0.9500 . ?
C22 C26 1.518(4) . ?
C23 C24 1.513(5) . ?
C23 C25 1.526(4) . ?
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 1.525(4) . ?
C26 C28 1.526(5) . ?
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 1.501(3) . ?
C29 C31 1.519(4) . ?
C29 C30 1.542(4) . ?
C29 C58 1.583(4) . ?
C30 C32 1.342(4) . ?
C30 N4 1.394(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9500 . ?
C32 H32B 0.9500 . ?
C33 C38 1.418(4) . ?
C33 C34 1.418(4) . ?
C33 N3 1.428(4) . ?
C34 C35 1.395(4) . ?
C34 C39 1.516(4) . ?
C35 C36 1.369(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.371(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.392(5) . ?
C37 H37 0.9500 . ?
C38 C42 1.514(5) . ?
C39 C40 1.527(4) . ?
C39 C41 1.539(5) . ?
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 1.518(5) . ?
C42 C44 1.536(5) . ?
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 1.399(4) . ?
C45 C46 1.408(4) . ?
C45 N4 1.444(3) . ?
C46 C47 1.391(4) . ?
C46 C51 1.513(4) . ?
C47 C48 1.377(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.360(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.389(4) . ?
C49 H49 0.9500 . ?
C50 C54 1.526(4) . ?
C51 C52 1.529(4) . ?
C51 C53 1.534(4) . ?
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 1.505(5) . ?
C54 C55 1.526(5) . ?
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 1.351(3) . ?
C57 N6 1.354(3) . ?
C58 N7 1.322(4) . ?
C58 N8 1.343(4) . ?
C59 N5 1.465(3) . ?
C59 C64 1.521(4) . ?
C59 C60 1.528(4) . ?
C59 H59 1.0000 . ?
C60 C61 1.531(4) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.514(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.515(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.516(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 N6 1.463(3) . ?
C65 C70 1.510(4) . ?
C65 C66 1.528(4) . ?
C65 H65 1.0000 . ?
C66 C67 1.524(4) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.520(5) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.505(5) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.531(4) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 N7 1.467(3) . ?
C71 C72 1.520(4) . ?
C71 C76 1.522(4) . ?
C71 H71 1.0000 . ?
C72 C73 1.531(4) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.524(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.523(5) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.524(4) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 N8 1.478(4) . ?
C77 C78 1.517(4) . ?
C77 C82 1.527(4) . ?
C77 H77 1.0000 . ?
C78 C79 1.524(4) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.517(5) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.504(5) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.520(4) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
N8 H1 0.93(4) . ?
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 0.000 282 29 ' '
2 0.016 0.729 0.463 8 0 ' '
3 0.500 1.000 0.500 296 29 ' '
4 0.288 0.544 0.092 9 0 ' '
5 0.330 0.718 0.148 10 0 ' '
6 0.353 0.902 0.066 7 0 ' '
7 0.647 0.098 0.934 7 0 ' '
8 0.669 0.281 0.852 10 0 ' '
9 0.711 0.456 0.907 10 0 ' '
10 0.983 0.271 0.537 8 0 ' '
