#------------------------------------------------------------------------------
#$Date: 2022-09-13 01:55:23 +0300 (Tue, 13 Sep 2022) $
#$Revision: 277781 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/12/7711228.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_7711228
loop_
_publ_author_name
'Mandal, Jayanta'
'Pal, Kunal'
'Ghosh Chowdhury, Sougata'
'Karmakar, Parimal'
'Panja, Anangamohan'
'Banerjee, Snehasis'
'Saha, Amrita'
_publ_section_title
;
 Rhodamine-azo based two fluorescent probes for recognition of trivalent
 metal ions: crystal structures elucidation and biological application
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00399F
_journal_year                    2022
_chemical_formula_sum            'C164 H170 Al2 N28 O35'
_chemical_formula_weight         3147.23
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-08-06 deposited with the CCDC.	2022-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                106.557(14)
_cell_angle_beta                 94.278(18)
_cell_angle_gamma                114.051(14)
_cell_formula_units_Z            2
_cell_length_a                   16.651(16)
_cell_length_b                   20.317(19)
_cell_length_c                   28.03(3)
_cell_measurement_reflns_used    512
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.98
_cell_volume                     8101(14)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1302
_diffrn_reflns_av_unetI/netI     0.0937
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            283044
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.129
_diffrn_reflns_theta_min         1.613
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       block
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   0.935
_exptl_transmission_factor_min   0.764
_refine_diff_density_max         1.169
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.00039(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2150
_refine_ls_number_reflns         35653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.2121
_refine_ls_R_factor_gt           0.0811
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1150P)²+2.8708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2022
_refine_ls_wR_factor_ref         0.2781
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14083
_reflns_number_total             35653
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00399f2.cif
_cod_data_source_block           4
_cod_original_cell_volume        8101(13)
_cod_database_code               7711228
_shelx_shelxl_version_number     2018/3
_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.
;
_exptl_absorpt_special_details   sadabs
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
Al2 Al 0.31178(8) 0.71330(6) 0.28772(4) 0.0461(3) Uani 1 1 d . . . . .
Al1 Al 0.30819(8) 0.73088(7) 0.78186(4) 0.0493(3) Uani 1 1 d . . . . .
O14 O 0.34139(17) 0.65163(14) 0.32019(9) 0.0516(7) Uani 1 1 d . . . . .
O10 O 0.42123(16) 0.79417(13) 0.32790(9) 0.0525(7) Uani 1 1 d . . . . .
O6 O 0.33524(18) 0.66454(15) 0.81079(10) 0.0581(7) Uani 1 1 d . . . . .
O2 O 0.42077(16) 0.80810(14) 0.81992(9) 0.0560(7) Uani 1 1 d . . . . .
O15 O 0.27625(18) 0.77704(16) 0.26930(10) 0.0608(7) Uani 1 1 d . . . . .
O7 O 0.27715(19) 0.79949(16) 0.76726(10) 0.0634(8) Uani 1 1 d . . . . .
O3 O 0.20865(17) 0.64627(15) 0.74110(10) 0.0624(7) Uani 1 1 d . . . . .
O11 O 0.21743(17) 0.62547(15) 0.24538(9) 0.0603(7) Uani 1 1 d . . . . .
O9 O 0.37018(18) 0.92638(16) 0.45919(10) 0.0633(8) Uani 1 1 d . . . . .
N22 N 0.24726(19) 0.71918(17) 0.34565(11) 0.0439(7) Uani 1 1 d . . . . .
O1 O 0.3770(2) 0.94452(17) 0.94937(12) 0.0728(9) Uani 1 1 d . . . . .
N10 N 0.2488(2) 0.73775(17) 0.84140(11) 0.0474(8) Uani 1 1 d . . . . .
N16 N 0.3901(2) 0.70755(17) 0.23951(11) 0.0460(7) Uani 1 1 d . . . . .
O5 O 0.4589(2) 0.55934(17) 0.70594(11) 0.0694(8) Uani 1 1 d . . . . .
O13 O 0.4756(2) 0.55378(19) 0.22158(12) 0.0747(9) Uani 1 1 d . . . . .
N4 N 0.3805(2) 0.72093(17) 0.73072(12) 0.0490(8) Uani 1 1 d . . . . .
N21 N 0.2553(2) 0.67434(18) 0.37358(12) 0.0487(8) Uani 1 1 d . . . . .
O4 O 0.0455(2) 0.53490(18) 0.70213(11) 0.0833(10) Uani 1 1 d . . . . .
N15 N 0.4817(2) 0.76114(17) 0.25891(11) 0.0498(8) Uani 1 1 d . . . . .
O8 O 0.2725(2) 0.9020(2) 0.72963(12) 0.0885(10) Uani 1 1 d . . . . .
N9 N 0.2559(2) 0.69010(19) 0.86723(13) 0.0533(9) Uani 1 1 d . . . . .
N3 N 0.4731(2) 0.77344(17) 0.74735(12) 0.0530(8) Uani 1 1 d . . . . .
O12 O 0.0562(2) 0.51692(19) 0.20111(11) 0.0862(10) Uani 1 1 d . . . . .
O16 O 0.2645(2) 0.8708(2) 0.22584(13) 0.0926(11) Uani 1 1 d . . . . .
N23 N 0.0819(2) 0.9330(2) 0.34480(14) 0.0662(10) Uani 1 1 d . . . . .
N11 N 0.0855(2) 0.9553(2) 0.84770(14) 0.0683(10) Uani 1 1 d . . . . .
O10F O 0.1434(3) 0.6563(2) 0.44702(14) 0.0959(11) Uani 1 1 d G . . . .
H10G H 0.140940 0.699024 0.456210 0.144 Uiso 1 1 d G U . . .
N24 N 0.0735(2) 0.9755(2) 0.32125(13) 0.0673(10) Uani 1 1 d . . . . .
C149 C 0.3070(2) 0.6398(2) 0.35714(13) 0.0456(9) Uani 1 1 d . . . . .
N5 N 0.1285(3) 0.4790(2) 0.53599(13) 0.0694(10) Uani 1 1 d . . . . .
N6 N 0.0454(3) 0.4356(2) 0.51439(13) 0.0677(10) Uani 1 1 d . . . . .
N12 N 0.0779(2) 0.9999(2) 0.82618(14) 0.0677(10) Uani 1 1 d . . . . .
N13 N 0.3432(2) 1.0961(2) 0.37983(15) 0.0749(11) Uani 1 1 d . . . . .
H13A H 0.358253 1.118712 0.357935 0.090 Uiso 1 1 calc R U . . .
C150 C 0.2017(2) 0.7573(2) 0.35797(14) 0.0516(10) Uani 1 1 d . . . . .
H150 H 0.174251 0.753890 0.385455 0.062 Uiso 1 1 calc R U . . .
O19 O 0.4352(3) 0.6508(3) 0.58095(14) 0.1103(14) Uani 1 1 d . . . . .
C151 C 0.1916(2) 0.8050(2) 0.33093(14) 0.0497(10) Uani 1 1 d . . . . .
N14 N 0.3785(2) 0.7559(2) 0.54359(14) 0.0799(11) Uani 1 1 d . . . . .
H14A H 0.407385 0.732461 0.551597 0.096 Uiso 1 1 calc R U . . .
O10D O 0.5966(3) 0.7856(2) 0.67524(16) 0.1027(12) Uani 1 1 d G . . . .
H10H H 0.564448 0.778121 0.697127 0.154 Uiso 1 1 d G U . . .
H10I H 0.570077 0.744326 0.649574 0.154 Uiso 1 1 d G U . . .
C108 C 0.4893(2) 0.8031(2) 0.30628(14) 0.0455(9) Uani 1 1 d . . . . .
C92 C 0.5051(2) 0.9129(2) 0.40863(14) 0.0500(10) Uani 1 1 d . . . . .
C148 C 0.3250(3) 0.5897(2) 0.38125(14) 0.0484(9) Uani 1 1 d . . . . .
C67 C 0.3031(3) 0.6528(2) 0.84797(14) 0.0516(10) Uani 1 1 d . . . . .
C68 C 0.2041(3) 0.7764(2) 0.85555(14) 0.0538(10) Uani 1 1 d . . . . .
H68 H 0.176792 0.771552 0.882937 0.065 Uiso 1 1 calc R U . . .
N17 N 0.1505(3) 0.4768(2) 0.03750(14) 0.0788(11) Uani 1 1 d . . . . .
O10E O 0.6053(2) 0.7745(2) 0.19007(15) 0.1038(12) Uani 1 1 d G . . . .
H10J H 0.574358 0.732295 0.165601 0.156 Uiso 1 1 d G U . . .
H10K H 0.570054 0.776610 0.210255 0.156 Uiso 1 1 d G U . . .
C89 C 0.4776(3) 0.8755(2) 0.44424(14) 0.0512(10) Uani 1 1 d . . . . .
N25 N 0.4698(4) 0.6077(3) 0.57932(19) 0.0920(14) Uani 1 1 d . . . . .
C93 C 0.4629(3) 0.9565(2) 0.39844(14) 0.0532(10) Uani 1 1 d . . . . .
C102 C 0.5849(3) 0.9140(2) 0.38666(14) 0.0478(9) Uani 1 1 d . . . . .
C107 C 0.5792(2) 0.8643(2) 0.33837(14) 0.0468(9) Uani 1 1 d . . . . .
C154 C 0.1314(3) 0.8936(2) 0.32418(16) 0.0589(11) Uani 1 1 d . . . . .
N8 N 0.1811(3) 0.3634(2) 0.60195(14) 0.0758(11) Uani 1 1 d . . . . .
H8 H 0.125641 0.332690 0.599040 0.091 Uiso 1 1 calc R U . . .
C94 C 0.3964(3) 0.9640(2) 0.42518(15) 0.0553(10) Uani 1 1 d . . . . .
C71 C 0.2353(3) 0.8375(2) 0.78859(14) 0.0518(10) Uani 1 1 d . . . . .
N7 N 0.7485(3) 0.7543(2) 0.79486(16) 0.0807(12) Uani 1 1 d . . . . .
H7 H 0.785635 0.784923 0.823445 0.097 Uiso 1 1 calc R U . . .
C115 C 0.2053(3) 0.5893(2) 0.19683(14) 0.0514(10) Uani 1 1 d . . . . .
C152 C 0.2318(3) 0.8138(2) 0.28885(14) 0.0525(10) Uani 1 1 d . . . . .
C69 C 0.1950(3) 0.8269(2) 0.83044(14) 0.0517(10) Uani 1 1 d . . . . .
C110 C 0.2739(3) 0.6045(2) 0.16858(14) 0.0518(10) Uani 1 1 d . . . . .
C27 C 0.3525(3) 0.6725(2) 0.68431(15) 0.0541(10) Uani 1 1 d . . . . .
H27 H 0.393947 0.674742 0.663575 0.065 Uiso 1 1 calc R U . . .
C109 C 0.3656(3) 0.6620(2) 0.19246(15) 0.0534(10) Uani 1 1 d . . . . .
H109 H 0.409227 0.666383 0.173060 0.064 Uiso 1 1 calc R U . . .
C88 C 0.5135(3) 0.8283(2) 0.45674(15) 0.0568(11) Uani 1 1 d . . . . .
H88 H 0.560014 0.823689 0.441956 0.068 Uiso 1 1 calc R U . . .
N2 N 0.3594(3) 1.1207(2) 0.87424(16) 0.0832(12) Uani 1 1 d . . . . .
H2 H 0.377538 1.145921 0.854035 0.100 Uiso 1 1 calc R U . . .
C86 C 0.4833(3) 0.7896(2) 0.48930(15) 0.0568(11) Uani 1 1 d . . . . .
N1 N 0.3786(3) 0.7741(2) 1.03421(15) 0.0848(12) Uani 1 1 d . . . . .
H1 H 0.398434 0.742637 1.038373 0.102 Uiso 1 1 calc R U . . .
C66 C 0.3185(3) 0.5998(2) 0.87006(14) 0.0528(10) Uani 1 1 d . . . . .
C29 C 0.1933(3) 0.6041(2) 0.69332(14) 0.0520(10) Uani 1 1 d . . . . .
C26 C 0.4854(3) 0.8159(2) 0.79556(15) 0.0522(10) Uani 1 1 d . . . . .
C90 C 0.4078(3) 0.8810(2) 0.46799(14) 0.0544(10) Uani 1 1 d . . . . .
C61 C 0.3624(3) 0.5582(2) 0.84475(15) 0.0565(10) Uani 1 1 d . . . . .
C147 C 0.2983(3) 0.5822(2) 0.42610(15) 0.0572(10) Uani 1 1 d . . . . .
H147 H 0.265283 0.607080 0.440549 0.069 Uiso 1 1 calc R U . . .
C155 C 0.1727(3) 0.9043(2) 0.28273(16) 0.0623(11) Uani 1 1 d . . . . .
H155 H 0.166765 0.937413 0.267231 0.075 Uiso 1 1 calc R U . . .
C106 C 0.6590(3) 0.8722(2) 0.32204(16) 0.0568(11) Uani 1 1 d . . . . .
H106 H 0.656069 0.840175 0.290054 0.068 Uiso 1 1 calc R U . . .
C72 C 0.2281(3) 0.8930(2) 0.76843(15) 0.0600(11) Uani 1 1 d . . . . .
N18 N 0.0684(3) 0.4398(2) 0.01455(15) 0.0850(12) Uani 1 1 d . . . . .
C74 C 0.1358(3) 0.9168(2) 0.82640(16) 0.0609(11) Uani 1 1 d . . . . .
C25 C 0.5770(2) 0.8755(2) 0.82565(15) 0.0525(10) Uani 1 1 d . . . . .
C73 C 0.1795(3) 0.9312(2) 0.78691(15) 0.0618(11) Uani 1 1 d . . . . .
H73 H 0.175473 0.966748 0.773325 0.074 Uiso 1 1 calc R U . . .
C8 C 0.4725(3) 0.9751(2) 0.89054(16) 0.0644(12) Uani 1 1 d . . . . .
C70 C 0.1452(3) 0.8669(2) 0.84839(15) 0.0612(11) Uani 1 1 d . . . . .
H70 H 0.118220 0.859660 0.875551 0.073 Uiso 1 1 calc R U . . .
C143 C 0.3741(3) 0.5514(2) 0.35868(15) 0.0551(10) Uani 1 1 d . . . . .
C85 C 0.4113(3) 0.7961(3) 0.51248(16) 0.0634(11) Uani 1 1 d . . . . .
C51 C 0.3935(3) 0.5615(2) 0.79580(16) 0.0567(11) Uani 1 1 d . . . . .
C10 C 0.5101(3) 0.9275(2) 0.89877(16) 0.0604(11) Uani 1 1 d . . . . .
C28 C 0.2595(3) 0.6151(2) 0.66330(14) 0.0541(10) Uani 1 1 d . . . . .
N19 N 0.1988(3) 0.3593(2) 0.11440(15) 0.0860(12) Uani 1 1 d . . . . .
H19 H 0.143030 0.328709 0.110923 0.103 Uiso 1 1 calc R U . . .
C11 C 0.4804(3) 0.8895(2) 0.93315(16) 0.0603(11) Uani 1 1 d . . . . .
C50 C 0.3362(3) 0.5116(2) 0.74791(16) 0.0577(11) Uani 1 1 d . . . . .
C52 C 0.4840(3) 0.6109(2) 0.79814(16) 0.0576(11) Uani 1 1 d . . . . .
C53 C 0.5143(3) 0.6086(2) 0.75178(18) 0.0594(11) Uani 1 1 d . . . . .
C153 C 0.1416(3) 0.8456(2) 0.34770(15) 0.0602(11) Uani 1 1 d . . . . .
H153 H 0.114979 0.839895 0.375214 0.072 Uiso 1 1 calc R U . . .
C158 C 0.0311(3) 1.0211(2) 0.34432(17) 0.0607(11) Uani 1 1 d . . . . .
C33 C 0.2349(3) 0.5699(2) 0.61144(14) 0.0576(11) Uani 1 1 d . . . . .
H33 H 0.278304 0.576793 0.591830 0.069 Uiso 1 1 calc R U . . .
C156 C 0.2213(3) 0.8656(2) 0.26586(15) 0.0612(11) Uani 1 1 d . . . . .
C134 C 0.4073(3) 0.5546(2) 0.31039(16) 0.0587(11) Uani 1 1 d . . . . .
C32 C 0.1465(3) 0.5149(2) 0.58899(15) 0.0604(11) Uani 1 1 d . . . . .
C105 C 0.7420(3) 0.9267(2) 0.35262(18) 0.0643(12) Uani 1 1 d . . . . .
H105 H 0.794580 0.930996 0.341505 0.077 Uiso 1 1 calc R U . . .
C96 C 0.3786(3) 1.0486(2) 0.38484(17) 0.0628(11) Uani 1 1 d . . . . .
N20 N 0.7640(3) 0.7494(2) 0.31281(18) 0.0935(14) Uani 1 1 d . . . . .
H20 H 0.799033 0.783105 0.341274 0.112 Uiso 1 1 calc R U . . .
C99 C 0.4816(3) 0.9944(2) 0.36210(16) 0.0629(11) Uani 1 1 d . . . . .
H99 H 0.523268 0.989190 0.342934 0.075 Uiso 1 1 calc R U . . .
C75 C 0.0368(3) 1.0448(2) 0.85116(17) 0.0621(11) Uani 1 1 d . . . . .
C114 C 0.1164(3) 0.5293(2) 0.17045(15) 0.0628(11) Uani 1 1 d . . . . .
C91 C 0.3748(3) 0.8426(2) 0.50131(15) 0.0649(12) Uani 1 1 d . . . . .
H91 H 0.328629 0.847696 0.516195 0.078 Uiso 1 1 calc R U . . .
C160 C 0.0226(3) 1.0363(3) 0.39479(18) 0.0632(12) Uani 1 1 d . . . . .
C12 C 0.4121(3) 0.8981(2) 0.95812(16) 0.0640(12) Uani 1 1 d . . . . .
C130 C 0.3519(3) 0.5050(2) 0.26238(16) 0.0606(11) Uani 1 1 d . . . . .
C20 C 0.5868(3) 0.9246(2) 0.87493(16) 0.0586(11) Uani 1 1 d . . . . .
C112 C 0.1662(3) 0.5093(2) 0.09132(15) 0.0665(12) Uani 1 1 d . . . . .
C13 C 0.5121(3) 0.8388(3) 0.94462(16) 0.0675(12) Uani 1 1 d . . . . .
H13 H 0.556497 0.831425 0.928905 0.081 Uiso 1 1 calc R U . . .
C161 C -0.0131(3) 1.0862(2) 0.41507(19) 0.0648(12) Uani 1 1 d . . . . .
C35 C 0.0317(3) 0.4010(2) 0.46020(16) 0.0628(11) Uani 1 1 d . . . . .
C95 C 0.3559(3) 1.0087(2) 0.41931(16) 0.0629(11) Uani 1 1 d . . . . .
H95 H 0.313338 1.012723 0.438106 0.076 Uiso 1 1 calc R U . . .
C136 C 0.5299(3) 0.6033(3) 0.26769(19) 0.0665(12) Uani 1 1 d . . . . .
O10B O 0.1542(3) 0.6755(3) 0.94511(15) 0.1273(15) Uani 1 1 d G . . . .
H10L H 0.129013 0.704986 0.951629 0.191 Uiso 1 1 d G U . . .
C65 C 0.2934(3) 0.5917(2) 0.91534(16) 0.0657(12) Uani 1 1 d . . . . .
H65 H 0.263674 0.618674 0.931659 0.079 Uiso 1 1 calc R U . . .
C135 C 0.4980(3) 0.6048(2) 0.31364(17) 0.0598(11) Uani 1 1 d . . . . .
C49 C 0.3708(3) 0.5110(2) 0.70336(17) 0.0608(11) Uani 1 1 d . . . . .
C104 C 0.7463(3) 0.9750(2) 0.40005(18) 0.0668(12) Uani 1 1 d . . . . .
H104 H 0.802029 1.011847 0.420807 0.080 Uiso 1 1 calc R U . . .
C111 C 0.2527(3) 0.5631(2) 0.11606(15) 0.0607(11) Uani 1 1 d . . . . .
H111 H 0.297959 0.572276 0.097747 0.073 Uiso 1 1 calc R U . . .
C103 C 0.6695(3) 0.9691(2) 0.41652(16) 0.0594(11) Uani 1 1 d . . . . .
H103 H 0.673550 1.002369 0.448279 0.071 Uiso 1 1 calc R U . . .
C81 C 0.0267(3) 1.0565(3) 0.90088(17) 0.0690(12) Uani 1 1 d . . . . .
H81 H 0.043935 1.031445 0.919608 0.083 Uiso 1 1 calc R U . . .
C3 C 0.3953(3) 1.0730(3) 0.87880(18) 0.0710(13) Uani 1 1 d . . . . .
C30 C 0.1036(3) 0.5434(2) 0.66973(15) 0.0633(11) Uani 1 1 d . . . . .
C163 C -0.0403(3) 1.1218(2) 0.38643(18) 0.0651(12) Uani 1 1 d . . . . .
C142 C 0.5611(3) 0.6598(3) 0.35945(18) 0.0652(12) Uani 1 1 d . . . . .
H142 H 0.542506 0.662728 0.390131 0.078 Uiso 1 1 calc R U . . .
C9 C 0.4055(3) 0.9837(2) 0.91658(17) 0.0646(12) Uani 1 1 d . . . . .
C146 C 0.3198(3) 0.5385(2) 0.44944(16) 0.0667(12) Uani 1 1 d . . . . .
H146 H 0.302087 0.534575 0.479598 0.080 Uiso 1 1 calc R U . . .
C44 C 0.2303(3) 0.4124(2) 0.64893(17) 0.0669(12) Uani 1 1 d . . . . .
C129 C 0.3868(3) 0.5044(3) 0.21760(18) 0.0670(12) Uani 1 1 d . . . . .
O10C O -0.0683(3) 0.8463(3) 0.3957(2) 0.1402(16) Uani 1 1 d G . . . .
H10N H -0.039477 0.843326 0.420664 0.210 Uiso 1 1 d G U . . .
H10O H -0.032863 0.888243 0.392574 0.210 Uiso 1 1 d G U . . .
C57 C 0.5489(3) 0.6659(2) 0.84355(17) 0.0636(11) Uani 1 1 d . . . . .
H57 H 0.531817 0.669246 0.874669 0.076 Uiso 1 1 calc R U . . .
C55 C 0.6631(3) 0.7086(3) 0.7954(2) 0.0665(12) Uani 1 1 d . . . . .
C46 C 0.1902(3) 0.4136(2) 0.69280(17) 0.0668(12) Uani 1 1 d . . . . .
159 C 0.0052(3) 1.0568(3) 0.3150(2) 0.0740(13) Uani 1 1 d . . . . .
C31 C 0.0822(3) 0.5010(2) 0.61919(16) 0.0667(12) Uani 1 1 d . . . . .
H31 H 0.023937 0.462185 0.604453 0.080 Uiso 1 1 calc R U . . .
C78 C -0.0341(3) 1.1444(2) 0.89615(19) 0.0691(12) Uani 1 1 d . . . . .
C113 C 0.0981(3) 0.4911(2) 0.11877(16) 0.0691(12) Uani 1 1 d . . . . .
H113 H 0.040319 0.453008 0.101973 0.083 Uiso 1 1 calc R U . . .
C48 C 0.2430(3) 0.4612(2) 0.73939(17) 0.0648(12) Uani 1 1 d . . . . .
H48 H 0.216817 0.460977 0.767543 0.078 Uiso 1 1 calc R U . . .
C16 C 0.4105(3) 0.8116(3) 1.00180(17) 0.0712(13) Uani 1 1 d . . . . .
C24 C 0.6542(3) 0.8813(2) 0.80678(18) 0.0646(12) Uani 1 1 d . . . . .
H24 H 0.648325 0.849431 0.774114 0.078 Uiso 1 1 calc R U . . .
C15 C 0.4806(3) 0.8008(3) 0.97742(17) 0.0701(12) Uani 1 1 d . . . . .
C87 C 0.5218(3) 0.7392(2) 0.50134(17) 0.0698(12) Uani 1 1 d . . . . .
H87A H 0.573082 0.744721 0.486302 0.105 Uiso 1 1 calc R U . . .
H87B H 0.476896 0.686562 0.487751 0.105 Uiso 1 1 calc R U . . .
H87C H 0.540010 0.754244 0.537635 0.105 Uiso 1 1 calc R U . . .
C4 C 0.3678(3) 1.0308(3) 0.91138(18) 0.0696(13) Uani 1 1 d . . . . .
H4 H 0.324283 1.034741 0.929381 0.083 Uiso 1 1 calc R U . . .
C56 C 0.6355(3) 0.7140(2) 0.84336(18) 0.0653(12) Uani 1 1 d . . . . .
C145 C 0.3677(3) 0.5008(3) 0.42785(18) 0.0784(14) Uani 1 1 d . . . . .
H145 H 0.382129 0.470878 0.443189 0.094 Uiso 1 1 calc R U . . .
C36 C -0.0556(3) 0.3678(3) 0.43257(17) 0.0708(13) Uani 1 1 d . . . . .
H36 H -0.101620 0.368225 0.449311 0.085 Uiso 1 1 calc R U . . .
C139 C 0.6483(3) 0.7091(3) 0.36075(19) 0.0682(12) Uani 1 1 d . . . . .
C7 C 0.4969(3) 1.0180(3) 0.85715(17) 0.0688(12) Uani 1 1 d . . . . .
H7A H 0.539568 1.013182 0.838684 0.083 Uiso 1 1 calc R U . . .
C45 C 0.3210(3) 0.4631(3) 0.65535(17) 0.0671(12) Uani 1 1 d . . . . .
H45 H 0.347216 0.464289 0.627256 0.080 Uiso 1 1 calc R U . . .
C131 C 0.2594(3) 0.4542(2) 0.25319(17) 0.0666(12) Uani 1 1 d . . . . .
H131 H 0.232622 0.452812 0.281065 0.080 Uiso 1 1 calc R U . . .
C38 C -0.0081(4) 0.3323(3) 0.35417(17) 0.0754(13) Uani 1 1 d . . . . .
C14 C 0.3784(3) 0.8602(3) 0.99058(17) 0.0719(13) Uani 1 1 d . . . . .
H14 H 0.333019 0.866973 1.005550 0.086 Uiso 1 1 calc R U . . .
N26 N 0.0886(5) 0.8071(5) 0.4619(2) 0.130(2) Uani 1 1 d . . . . .
C76 C 0.0128(3) 1.0839(3) 0.82426(18) 0.0788(14) Uani 1 1 d . . . . .
H76 H 0.020915 1.077335 0.791055 0.095 Uiso 1 1 calc R U . . .
C80 C -0.0091(3) 1.1057(3) 0.92287(18) 0.0732(13) Uani 1 1 d . . . . .
H80 H -0.016425 1.112810 0.956230 0.088 Uiso 1 1 calc R U . . .
C62 C 0.3808(3) 0.5107(3) 0.86693(18) 0.0746(13) Uani 1 1 d . . . . .
H62 H 0.410807 0.483595 0.851244 0.089 Uiso 1 1 calc R U . . .
C97 C 0.4413(3) 1.0382(2) 0.35398(16) 0.0642(11) Uani 1 1 d . . . . .
C54 C 0.6009(3) 0.6559(3) 0.75004(19) 0.0708(13) Uani 1 1 d . . . . .
H54 H 0.617763 0.652580 0.718876 0.085 Uiso 1 1 calc R U . . .
C138 C 0.6787(4) 0.7039(3) 0.3132(2) 0.0746(14) Uani 1 1 d . . . . .
C100 C 0.2805(3) 1.1108(3) 0.4099(2) 0.0822(15) Uani 1 1 d . . . . .
H10A H 0.307967 1.130359 0.445941 0.099 Uiso 1 1 calc R U . . .
H10B H 0.226439 1.063171 0.402960 0.099 Uiso 1 1 calc R U . . .
C132 C 0.2072(4) 0.4070(3) 0.20586(18) 0.0717(13) Uani 1 1 d . . . . .
C162 C -0.0308(3) 1.1063(3) 0.3362(2) 0.0741(13) Uani 1 1 d . . . . .
N27 N 0.4767(5) 0.6255(5) 0.0786(3) 0.146(3) Uani 1 1 d . . . . .
C128 C 0.3384(4) 0.4572(3) 0.16938(18) 0.0733(14) Uani 1 1 d . . . . .
H128 H 0.365684 0.458278 0.141669 0.088 Uiso 1 1 calc R U . . .
O17 O 0.4262(4) 0.5381(3) 0.56017(18) 0.1497(19) Uani 1 1 d . . . . .
C444 C 0.3944(3) 0.5078(3) 0.38313(17) 0.0733(13) Uani 1 1 d . . . . .
H444 H 0.427013 0.482269 0.369010 0.088 Uiso 1 1 calc R U . . .
C37 C -0.0750(3) 0.3339(3) 0.37994(17) 0.0752(13) Uani 1 1 d . . . . .
H37 H -0.134109 0.311789 0.361756 0.090 Uiso 1 1 calc R U . . .
C127 C 0.2476(4) 0.4073(3) 0.16221(19) 0.0743(13) Uani 1 1 d . . . . .
C21 C 0.6733(3) 0.9767(3) 0.90401(19) 0.0755(13) Uani 1 1 d . . . . .
H21 H 0.680386 1.008905 0.936791 0.091 Uiso 1 1 calc R U . . .
C5 C 0.4617(3) 1.0655(3) 0.85054(18) 0.0730(13) Uani 1 1 d . . . . .
C137 C 0.6175(4) 0.6513(3) 0.2676(2) 0.0768(14) Uani 1 1 d . . . . .
H137 H 0.635718 0.648419 0.236796 0.092 Uiso 1 1 calc R U . . .
C63 C 0.3551(4) 0.5032(3) 0.91161(19) 0.0827(14) Uani 1 1 d . . . . .
H63 H 0.366875 0.470496 0.925189 0.099 Uiso 1 1 calc R U . . .
C23 C 0.7395(3) 0.9343(3) 0.8363(2) 0.0765(14) Uani 1 1 d . . . . .
H23 H 0.790423 0.938191 0.823386 0.092 Uiso 1 1 calc R U . . .
C64 C 0.3122(3) 0.5440(3) 0.93622(18) 0.0778(14) Uani 1 1 d . . . . .
H64 H 0.296068 0.539476 0.966607 0.093 Uiso 1 1 calc R U . . .
O18 O 0.5494(4) 0.6356(3) 0.6013(2) 0.164(2) Uani 1 1 d . . . . .
O21 O 0.0341(4) 0.7451(4) 0.4322(2) 0.175(3) Uani 1 1 d . . . . .
C22 C 0.7483(3) 0.9810(3) 0.8848(2) 0.0847(15) Uani 1 1 d . . . . .
H22 H 0.805399 1.015837 0.904810 0.102 Uiso 1 1 calc R U . . .
O23 O 0.4584(4) 0.6792(4) 0.0859(2) 0.161(2) Uani 1 1 d . . . . .
C77 C -0.0232(4) 1.1329(3) 0.8465(2) 0.0819(15) Uani 1 1 d . . . . .
O22 O 0.1593(4) 0.8107(3) 0.48121(19) 0.154(2) Uani 1 1 d . . . . .
C117 C 0.0567(4) 0.4081(3) -0.03981(18) 0.0825(15) Uani 1 1 d . . . . .
C17 C 0.5160(3) 0.7479(3) 0.98843(18) 0.0861(15) Uani 1 1 d . . . . .
H17A H 0.470359 0.695637 0.973250 0.129 Uiso 1 1 calc R U . . .
H17B H 0.531783 0.760516 1.024636 0.129 Uiso 1 1 calc R U . . .
H17C H 0.568343 0.753772 0.974409 0.129 Uiso 1 1 calc R U . . .
C58 C 0.7001(3) 0.7725(3) 0.89196(19) 0.0843(15) Uani 1 1 d . . . . .
H58A H 0.674168 0.764027 0.920419 0.126 Uiso 1 1 calc R U . . .
H58B H 0.712250 0.823081 0.892281 0.126 Uiso 1 1 calc R U . . .
H58C H 0.755261 0.767912 0.894334 0.126 Uiso 1 1 calc R U . . .
O100 O 1.0203(5) 0.7320(5) 0.9238(3) 0.197(4) Uani 1 1 d . . . . .
C47 C 0.0915(3) 0.3627(3) 0.68490(18) 0.0867(15) Uani 1 1 d . . . . .
H47A H 0.080569 0.309916 0.673273 0.130 Uiso 1 1 calc R U . . .
H47B H 0.058170 0.371231 0.659849 0.130 Uiso 1 1 calc R U . . .
H47C H 0.072709 0.374330 0.716500 0.130 Uiso 1 1 calc R U . . .
C34 C -0.0475(3) 0.4819(3) 0.68072(18) 0.0943(17) Uani 1 1 d . . . . .
H34A H -0.070915 0.496902 0.655530 0.141 Uiso 1 1 calc R U . . .
H34B H -0.080841 0.482173 0.707206 0.141 Uiso 1 1 calc R U . . .
H34C H -0.052964 0.431237 0.665081 0.141 Uiso 1 1 calc R U . . .
C43 C 0.2169(4) 0.3597(3) 0.55598(17) 0.0855(15) Uani 1 1 d . . . . .
H43A H 0.271407 0.353552 0.560815 0.103 Uiso 1 1 calc R U . . .
H43B H 0.232370 0.407389 0.549510 0.103 Uiso 1 1 calc R U . . .
C41 C 0.0987(3) 0.3984(3) 0.43497(18) 0.0908(16) Uani 1 1 d . . . . .
H41 H 0.157623 0.419942 0.453245 0.109 Uiso 1 1 calc R U . . .
C119 C 0.1183(4) 0.3921(3) -0.06372(18) 0.0940(17) Uani 1 1 d . . . . .
H119 H 0.172807 0.401761 -0.044881 0.113 Uiso 1 1 calc R U . . .
C82 C 0.2766(4) 0.9596(3) 0.7103(2) 0.0952(17) Uani 1 1 d . . . . .
H82A H 0.217239 0.946995 0.693393 0.143 Uiso 1 1 calc R U . . .
H82B H 0.315292 0.963288 0.686416 0.143 Uiso 1 1 calc R U . . .
H82C H 0.300071 1.007896 0.737795 0.143 Uiso 1 1 calc R U . . .
O10A O 0.9166(3) 0.8549(3) 0.8811(2) 0.167(2) Uani 1 1 d G . . . .
H10P H 0.955081 0.896234 0.904159 0.250 Uiso 1 1 d G U . . .
C164 C -0.0796(4) 1.1760(3) 0.4083(2) 0.0941(17) Uani 1 1 d . . . . .
H16A H -0.124689 1.153344 0.425850 0.141 Uiso 1 1 calc R U . . .
H16B H -0.106449 1.185656 0.381134 0.141 Uiso 1 1 calc R U . . .
H16C H -0.032674 1.223567 0.431690 0.141 Uiso 1 1 calc R U . . .
C2 C 0.2919(3) 1.1318(3) 0.9016(2) 0.0926(17) Uani 1 1 d . . . . .
H2A H 0.313915 1.145760 0.937788 0.111 Uiso 1 1 calc R U . . .
H2B H 0.237189 1.083656 0.890579 0.111 Uiso 1 1 calc R U . . .
C40 C 0.0787(4) 0.3640(3) 0.38250(18) 0.0932(17) Uani 1 1 d . . . . .
H40 H 0.124492 0.362079 0.365959 0.112 Uiso 1 1 calc R U . . .
C79 C -0.0749(4) 1.1969(3) 0.9207(2) 0.0935(16) Uani 1 1 d . . . . .
H79A H -0.130445 1.167343 0.928700 0.140 Uiso 1 1 calc R U . . .
H79B H -0.086365 1.220352 0.897417 0.140 Uiso 1 1 calc R U . . .
H79C H -0.033673 1.236066 0.951371 0.140 Uiso 1 1 calc R U . . .
C84 C 0.2998(3) 0.7484(4) 0.5647(2) 0.0977(17) Uani 1 1 d . . . . .
H84A H 0.256765 0.751034 0.540855 0.117 Uiso 1 1 calc R U . . .
H84B H 0.271898 0.698200 0.567987 0.117 Uiso 1 1 calc R U . . .
C141 C 0.7113(3) 0.7680(3) 0.4095(2) 0.0881(15) Uani 1 1 d . . . . .
H14B H 0.682432 0.762083 0.437481 0.132 Uiso 1 1 calc R U . . .
H14C H 0.727011 0.818399 0.408351 0.132 Uiso 1 1 calc R U . . .
H14D H 0.764769 0.761216 0.414081 0.132 Uiso 1 1 calc R U . . .
C116 C -0.0364(3) 0.4636(3) 0.17713(19) 0.1004(18) Uani 1 1 d . . . . .
H11A H -0.058528 0.481163 0.153129 0.151 Uiso 1 1 calc R U . . .
H11B H -0.071884 0.460278 0.202607 0.151 Uiso 1 1 calc R U . . .
H11C H -0.040578 0.413895 0.159641 0.151 Uiso 1 1 calc R U . . .
C18 C 0.3114(4) 0.7848(3) 1.0627(2) 0.0974(17) Uani 1 1 d . . . . .
H18A H 0.337014 0.837228 1.086299 0.117 Uiso 1 1 calc R U . . .
H18B H 0.259318 0.775908 1.039143 0.117 Uiso 1 1 calc R U . . .
C126 C 0.2357(4) 0.3569(3) 0.06889(18) 0.0953(17) Uani 1 1 d . . . . .
H12A H 0.289711 0.350083 0.073713 0.114 Uiso 1 1 calc R U . . .
H12B H 0.252258 0.405337 0.063292 0.114 Uiso 1 1 calc R U . . .
C98 C 0.4616(4) 1.0753(3) 0.3130(2) 0.1003(18) Uani 1 1 d . . . . .
H98A H 0.504924 1.063143 0.296581 0.151 Uiso 1 1 calc R U . . .
H98B H 0.485483 1.129970 0.328491 0.151 Uiso 1 1 calc R U . . .
H98C H 0.407099 1.055868 0.288125 0.151 Uiso 1 1 calc R U . . .
C6 C 0.4916(3) 1.1110(3) 0.8150(2) 0.0946(16) Uani 1 1 d . . . . .
H6A H 0.535197 1.099098 0.798801 0.142 Uiso 1 1 calc R U . . .
H6B H 0.518017 1.164961 0.834281 0.142 Uiso 1 1 calc R U . . .
H6C H 0.440364 1.097604 0.789484 0.142 Uiso 1 1 calc R U . . .
C122 C 0.0174(5) 0.3456(3) -0.1466(2) 0.104(2) Uani 1 1 d . . . . .
C39 C -0.0294(4) 0.2945(3) 0.29732(17) 0.1068(19) Uani 1 1 d . . . . .
H39A H 0.021572 0.288504 0.286890 0.160 Uiso 1 1 calc R U . . .
H39B H -0.042844 0.325868 0.281313 0.160 Uiso 1 1 calc R U . . .
H39C H -0.080530 0.244991 0.287382 0.160 Uiso 1 1 calc R U . . .
C120 C -0.0424(5) 0.3617(3) -0.1212(2) 0.107(2) Uani 1 1 d . . . . .
H120 H -0.097129 0.352006 -0.139831 0.128 Uiso 1 1 calc R U . . .
O20 O 0.0699(5) 0.8609(4) 0.4712(2) 0.219(4) Uani 1 1 d . . . . .
C59 C 0.7810(4) 0.7539(3) 0.7469(2) 0.110(2) Uani 1 1 d . . . . .
H59A H 0.782517 0.705303 0.731469 0.132 Uiso 1 1 calc R U . . .
H59B H 0.738334 0.757281 0.723409 0.132 Uiso 1 1 calc R U . . .
C121 C 0.0983(4) 0.3607(3) -0.1170(2) 0.112(2) Uani 1 1 d . . . . .
H121 H 0.140319 0.349670 -0.133274 0.134 Uiso 1 1 calc R U . . .
C118 C -0.0246(5) 0.3923(3) -0.0682(2) 0.1048(19) Uani 1 1 d . . . . .
H118 H -0.067374 0.402098 -0.051955 0.126 Uiso 1 1 calc R U . . .
C157 C 0.2615(4) 0.9209(4) 0.2010(2) 0.114(2) Uani 1 1 d . . . . .
H15A H 0.200234 0.904515 0.185051 0.171 Uiso 1 1 calc R U . . .
H15B H 0.296906 0.920455 0.175463 0.171 Uiso 1 1 calc R U . . .
H15C H 0.285331 0.971996 0.225321 0.171 Uiso 1 1 calc R U . . .
C133 C 0.1086(4) 0.3548(3) 0.19729(19) 0.0997(17) Uani 1 1 d . . . . .
H13B H 0.089445 0.364358 0.228965 0.150 Uiso 1 1 calc R U . . .
H13C H 0.098285 0.302246 0.184350 0.150 Uiso 1 1 calc R U . . .
H13D H 0.074889 0.364423 0.173080 0.150 Uiso 1 1 calc R U . . .
O24 O 0.5234(5) 0.6217(4) 0.1117(3) 0.197(3) Uani 1 1 d . . . . .
C101 C 0.2555(4) 1.1689(3) 0.3971(2) 0.113(2) Uani 1 1 d . . . . .
H10C H 0.308980 1.216056 0.404019 0.169 Uiso 1 1 calc R U . . .
H10D H 0.214950 1.178414 0.417536 0.169 Uiso 1 1 calc R U . . .
H10E H 0.226739 1.148913 0.361662 0.169 Uiso 1 1 calc R U . . .
N100 N 1.0653(7) 0.8015(7) 0.9488(3) 0.151(3) Uani 1 1 d . . . . .
C42 C 0.1477(4) 0.2924(3) 0.5101(2) 0.112(2) Uani 1 1 d . . . . .
H42A H 0.131735 0.245304 0.516720 0.167 Uiso 1 1 calc R U . . .
H42B H 0.173094 0.289933 0.480362 0.167 Uiso 1 1 calc R U . . .
H42C H 0.094805 0.299676 0.504389 0.167 Uiso 1 1 calc R U . . .
C1 C 0.2706(4) 1.1918(4) 0.8930(3) 0.131(2) Uani 1 1 d . . . . .
H1A H 0.324408 1.239676 0.903982 0.197 Uiso 1 1 calc R U . . .
H1B H 0.226864 1.197526 0.912155 0.197 Uiso 1 1 calc R U . . .
H1C H 0.246516 1.177348 0.857387 0.197 Uiso 1 1 calc R U . . .
C19 C 0.2833(4) 0.7314(4) 1.0911(3) 0.141(3) Uani 1 1 d . . . . .
H19A H 0.256830 0.679517 1.067666 0.211 Uiso 1 1 calc R U . . .
H19B H 0.239816 0.739445 1.109558 0.211 Uiso 1 1 calc R U . . .
H19C H 0.334785 0.740535 1.114619 0.211 Uiso 1 1 calc R U . . .
C125 C 0.1680(4) 0.2921(4) 0.0228(2) 0.126(2) Uani 1 1 d . . . . .
H12C H 0.152454 0.244084 0.028094 0.188 Uiso 1 1 calc R U . . .
H12D H 0.193697 0.291646 -0.006765 0.188 Uiso 1 1 calc R U . . .
H12E H 0.114884 0.299198 0.017774 0.188 Uiso 1 1 calc R U . . .
O200 O 1.0294(6) 0.8442(6) 0.9522(3) 0.277(5) Uani 1 1 d . . . . .
C123 C -0.0026(5) 0.3125(4) -0.20425(19) 0.152(3) Uani 1 1 d . . . . .
H12F H -0.051425 0.261498 -0.215861 0.227 Uiso 1 1 calc R U . . .
H12G H 0.049963 0.310663 -0.215155 0.227 Uiso 1 1 calc R U . . .
H12H H -0.019107 0.344304 -0.218293 0.227 Uiso 1 1 calc R U . . .
C140 C 0.8005(6) 0.7447(4) 0.2669(3) 0.141(3) Uani 1 1 d . . . . .
C83 C 0.3179(4) 0.8048(4) 0.6124(3) 0.152(3) Uani 1 1 d . . . . .
H83A H 0.353153 0.797767 0.637494 0.229 Uiso 1 1 calc R U . . .
H83B H 0.262193 0.800100 0.621970 0.229 Uiso 1 1 calc R U . . .
H83C H 0.350778 0.854839 0.610403 0.229 Uiso 1 1 calc R U . . .
C60 C 0.8693(5) 0.8156(4) 0.7538(3) 0.170(3) Uani 1 1 d . . . . .
H60A H 0.864344 0.862110 0.757381 0.255 Uiso 1 1 calc R U . . .
H60B H 0.894207 0.802964 0.724717 0.255 Uiso 1 1 calc R U . . .
H60C H 0.907884 0.822607 0.783924 0.255 Uiso 1 1 calc R U . . .
O25 O 0.4391(7) 0.5692(6) 0.0421(3) 0.332(6) Uani 1 1 d . . . . .
C400 C 0.8670(9) 0.8072(7) 0.2636(5) 0.177(6) Uani 0.7 1 d . . P A 1
H40A H 0.883107 0.794368 0.231240 0.266 Uiso 0.7 1 calc R U P A 1
H40B H 0.847274 0.846190 0.266722 0.266 Uiso 0.7 1 calc R U P A 1
H40C H 0.918436 0.825860 0.290514 0.266 Uiso 0.7 1 calc R U P A 1
O300 O 1.1425(5) 0.8213(5) 0.9702(3) 0.196(3) Uani 1 1 d . . . . .
O10G O 0.3904(7) 0.3791(5) 0.5094(3) 0.162(4) Uani 0.5 1 d G . P . .
O10H O 0.4045(6) 0.4158(6) 0.0168(4) 0.201(5) Uani 0.5 1 d G . P . .
H10T H 0.439019 0.457551 0.040797 0.302 Uiso 0.5 1 d G U P . .
H10U H 0.431777 0.416189 -0.007646 0.302 Uiso 0.5 1 d G U P . .
C401 C 0.8026(14) 0.7930(16) 0.2472(9) 0.089(7) Uani 0.3 1 d . . P A 2
H40D H 0.827480 0.785799 0.217422 0.134 Uiso 0.3 1 calc R U P A 2
H40E H 0.742614 0.786614 0.237798 0.134 Uiso 0.3 1 calc R U P A 2
H40F H 0.839472 0.843758 0.271306 0.134 Uiso 0.3 1 calc R U P A 2
H162 H -0.048(2) 1.136(2) 0.3160(14) 0.063(11) Uiso 1 1 d . . . . .
H159 H 0.018(3) 1.047(3) 0.2786(18) 0.100(16) Uiso 1 1 d . . . . .
H161 H -0.015(3) 1.100(2) 0.4522(17) 0.086(15) Uiso 1 1 d . . . . .
H77 H -0.041(3) 1.162(3) 0.8255(18) 0.112(18) Uiso 1 1 d . . . . .
H21A H 0.225(3) 0.664(2) 0.3977(16) 0.082(15) Uiso 1 1 d . . . . .
H9 H 0.229(3) 0.686(2) 0.8905(15) 0.058(13) Uiso 1 1 d . . . . .
H160 H 0.048(3) 1.014(2) 0.4162(15) 0.077(13) Uiso 1 1 d . . . . .
H10Y H 0.429300 0.436093 0.540700 0.115 Uiso 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O15 Al2 O11 95.38(16) . . ?
O15 Al2 O10 92.58(15) . . ?
O11 Al2 O10 169.64(13) . . ?
O15 Al2 O14 168.09(12) . . ?
O11 Al2 O14 87.93(15) . . ?
O10 Al2 O14 85.61(14) . . ?
O15 Al2 N16 97.63(13) . . ?
O11 Al2 N16 92.13(14) . . ?
O10 Al2 N16 80.23(14) . . ?
O14 Al2 N16 93.67(13) . . ?
O15 Al2 N22 90.06(13) . . ?
O11 Al2 N22 93.08(13) . . ?
O10 Al2 N22 93.52(13) . . ?
O14 Al2 N22 78.32(12) . . ?
N16 Al2 N22 170.27(14) . . ?
O7 Al1 O3 95.85(16) . . ?
O7 Al1 O2 91.63(15) . . ?
O3 Al1 O2 170.35(13) . . ?
O7 Al1 O6 168.20(12) . . ?
O3 Al1 O6 87.62(15) . . ?
O2 Al1 O6 86.26(14) . . ?
O7 Al1 N4 98.42(13) . . ?
O3 Al1 N4 92.36(14) . . ?
O2 Al1 N4 80.49(14) . . ?
O6 Al1 N4 92.69(13) . . ?
O7 Al1 N10 89.98(13) . . ?
O3 Al1 N10 91.92(14) . . ?
O2 Al1 N10 94.18(14) . . ?
O6 Al1 N10 78.62(13) . . ?
N4 Al1 N10 170.14(14) . . ?
C149 O14 Al2 118.3(2) . . ?
C108 O10 Al2 114.4(2) . . ?
C67 O6 Al1 118.0(3) . . ?
C26 O2 Al1 114.4(2) . . ?
C152 O15 Al2 133.0(3) . . ?
C71 O7 Al1 133.4(3) . . ?
C29 O3 Al1 130.8(3) . . ?
C115 O11 Al2 129.6(3) . . ?
C90 O9 C94 120.8(3) . . ?
C150 N22 N21 120.1(3) . . ?
C150 N22 Al2 127.9(3) . . ?
N21 N22 Al2 112.0(2) . . ?
C12 O1 C9 121.6(4) . . ?
C68 N10 N9 120.1(3) . . ?
C68 N10 Al1 128.2(3) . . ?
N9 N10 Al1 111.6(2) . . ?
C109 N16 N15 118.5(3) . . ?
C109 N16 Al2 126.7(3) . . ?
N15 N16 Al2 114.8(2) . . ?
C53 O5 C49 120.1(3) . . ?
C136 O13 C129 120.9(4) . . ?
C27 N4 N3 118.0(3) . . ?
C27 N4 Al1 127.2(3) . . ?
N3 N4 Al1 114.8(2) . . ?
C149 N21 N22 113.2(3) . . ?
C149 N21 H21A 122(3) . . ?
N22 N21 H21A 125(3) . . ?
C30 O4 C34 117.8(3) . . ?
C108 N15 N16 107.4(3) . . ?
C72 O8 C82 118.6(3) . . ?
C67 N9 N10 113.7(3) . . ?
C67 N9 H9 127(3) . . ?
N10 N9 H9 119(3) . . ?
C26 N3 N4 106.9(3) . . ?
C114 O12 C116 117.5(3) . . ?
C156 O16 C157 118.9(4) . . ?
N24 N23 C154 114.2(4) . . ?
N12 N11 C74 114.9(4) . . ?
N23 N24 C158 114.8(4) . . ?
O14 C149 N21 118.0(3) . . ?
O14 C149 C148 119.5(3) . . ?
N21 C149 C148 122.6(3) . . ?
N6 N5 C32 115.5(4) . . ?
N5 N6 C35 112.6(4) . . ?
N11 N12 C75 114.5(4) . . ?
C96 N13 C100 122.9(4) . . ?
C96 N13 H13A 118.5 . . ?
C100 N13 H13A 118.5 . . ?
N22 C150 C151 122.7(3) . . ?
N22 C150 H150 118.6 . . ?
C151 C150 H150 118.6 . . ?
C153 C151 C152 119.1(4) . . ?
C153 C151 C150 118.7(3) . . ?
C152 C151 C150 122.2(3) . . ?
C85 N14 C84 126.5(4) . . ?
C85 N14 H14A 116.7 . . ?
C84 N14 H14A 116.7 . . ?
H10H O10D H10I 104.5 . . ?
O10 C108 N15 123.1(3) . . ?
O10 C108 C107 116.0(3) . . ?
N15 C108 C107 120.8(3) . . ?
C93 C92 C89 118.9(3) . . ?
C93 C92 C102 120.1(3) . . ?
C89 C92 C102 120.6(3) . . ?
C147 C148 C143 119.9(4) . . ?
C147 C148 C149 122.0(3) . . ?
C143 C148 C149 118.1(3) . . ?
O6 C67 N9 118.0(4) . . ?
O6 C67 C66 120.1(3) . . ?
N9 C67 C66 121.9(4) . . ?
N10 C68 C69 122.5(3) . . ?
N10 C68 H68 118.7 . . ?
C69 C68 H68 118.7 . . ?
N18 N17 C112 115.2(4) . . ?
H10J O10E H10K 104.5 . . ?
C90 C89 C92 119.9(4) . . ?
C90 C89 C88 116.0(4) . . ?
C92 C89 C88 124.1(4) . . ?
O17 N25 O19 121.8(6) . . ?
O17 N25 O18 119.5(6) . . ?
O19 N25 O18 118.4(6) . . ?
C92 C93 C94 119.5(4) . . ?
C92 C93 C99 124.5(4) . . ?
C94 C93 C99 116.0(4) . . ?
C103 C102 C107 119.1(3) . . ?
C103 C102 C92 116.5(3) . . ?
C107 C102 C92 124.4(3) . . ?
C106 C107 C102 118.6(4) . . ?
C106 C107 C108 121.3(3) . . ?
C102 C107 C108 120.0(3) . . ?
C153 C154 N23 116.8(4) . . ?
C153 C154 C155 120.3(3) . . ?
N23 C154 C155 122.8(4) . . ?
C44 N8 C43 123.6(4) . . ?
C44 N8 H8 118.2 . . ?
C43 N8 H8 118.2 . . ?
C95 C94 O9 116.7(4) . . ?
C95 C94 C93 122.8(4) . . ?
O9 C94 C93 120.5(4) . . ?
O7 C71 C69 123.7(4) . . ?
O7 C71 C72 118.3(3) . . ?
C69 C71 C72 117.9(3) . . ?
C55 N7 C59 122.7(5) . . ?
C55 N7 H7 118.7 . . ?
C59 N7 H7 118.7 . . ?
O11 C115 C110 124.4(4) . . ?
O11 C115 C114 117.5(3) . . ?
C110 C115 C114 118.1(4) . . ?
O15 C152 C151 123.9(4) . . ?
O15 C152 C156 118.0(3) . . ?
C151 C152 C156 118.0(3) . . ?
C70 C69 C71 119.3(4) . . ?
C70 C69 C68 118.8(4) . . ?
C71 C69 C68 121.9(3) . . ?
C111 C110 C115 119.5(4) . . ?
C111 C110 C109 118.8(4) . . ?
C115 C110 C109 121.7(3) . . ?
N4 C27 C28 123.0(3) . . ?
N4 C27 H27 118.5 . . ?
C28 C27 H27 118.5 . . ?
N16 C109 C110 123.3(3) . . ?
N16 C109 H109 118.3 . . ?
C110 C109 H109 118.3 . . ?
C86 C88 C89 123.4(4) . . ?
C86 C88 H88 118.3 . . ?
C89 C88 H88 118.3 . . ?
C3 N2 C2 124.0(4) . . ?
C3 N2 H2 118.0 . . ?
C2 N2 H2 118.0 . . ?
C88 C86 C85 119.0(4) . . ?
C88 C86 C87 122.2(4) . . ?
C85 C86 C87 118.8(4) . . ?
C16 N1 C18 122.8(4) . . ?
C16 N1 H1 118.6 . . ?
C18 N1 H1 118.6 . . ?
C65 C66 C61 119.9(4) . . ?
C65 C66 C67 122.2(4) . . ?
C61 C66 C67 117.9(4) . . ?
O3 C29 C28 123.9(4) . . ?
O3 C29 C30 117.9(3) . . ?
C28 C29 C30 118.3(4) . . ?
O2 C26 N3 123.4(4) . . ?
O2 C26 C25 115.6(3) . . ?
N3 C26 C25 120.9(3) . . ?
O9 C90 C91 117.0(4) . . ?
O9 C90 C89 120.3(4) . . ?
C91 C90 C89 122.7(4) . . ?
C62 C61 C66 117.9(4) . . ?
C62 C61 C51 116.5(4) . . ?
C66 C61 C51 125.6(4) . . ?
C146 C147 C148 121.2(4) . . ?
C146 C147 H147 119.4 . . ?
C148 C147 H147 119.4 . . ?
C156 C155 C154 119.3(4) . . ?
C156 C155 H155 120.4 . . ?
C154 C155 H155 120.4 . . ?
C105 C106 C107 121.1(4) . . ?
C105 C106 H106 119.4 . . ?
C107 C106 H106 119.4 . . ?
C73 C72 O8 124.9(4) . . ?
C73 C72 C71 121.1(4) . . ?
O8 C72 C71 113.9(3) . . ?
N17 N18 C117 112.7(4) . . ?
C70 C74 C73 120.2(4) . . ?
C70 C74 N11 116.9(4) . . ?
C73 C74 N11 122.8(4) . . ?
C24 C25 C20 119.0(4) . . ?
C24 C25 C26 121.3(4) . . ?
C20 C25 C26 119.7(3) . . ?
C72 C73 C74 120.1(4) . . ?
C72 C73 H73 119.9 . . ?
C74 C73 H73 119.9 . . ?
C10 C8 C9 120.3(4) . . ?
C10 C8 C7 124.8(4) . . ?
C9 C8 C7 114.9(4) . . ?
C74 C70 C69 121.1(4) . . ?
C74 C70 H70 119.4 . . ?
C69 C70 H70 119.4 . . ?
C444 C143 C148 117.4(4) . . ?
C444 C143 C134 117.3(4) . . ?
C148 C143 C134 125.3(3) . . ?
N14 C85 C91 121.3(4) . . ?
N14 C85 C86 119.6(4) . . ?
C91 C85 C86 119.1(4) . . ?
C50 C51 C52 119.2(4) . . ?
C50 C51 C61 121.2(4) . . ?
C52 C51 C61 119.4(4) . . ?
C11 C10 C8 118.6(4) . . ?
C11 C10 C20 121.3(4) . . ?
C8 C10 C20 119.8(4) . . ?
C33 C28 C29 119.6(4) . . ?
C33 C28 C27 118.2(4) . . ?
C29 C28 C27 122.2(3) . . ?
C127 N19 C126 123.7(5) . . ?
C127 N19 H19 118.2 . . ?
C126 N19 H19 118.2 . . ?
C10 C11 C12 120.0(4) . . ?
C10 C11 C13 124.4(4) . . ?
C12 C11 C13 115.6(4) . . ?
C51 C50 C49 119.4(4) . . ?
C51 C50 C48 125.6(4) . . ?
C49 C50 C48 115.0(4) . . ?
C51 C52 C53 118.7(4) . . ?
C51 C52 C57 125.5(4) . . ?
C53 C52 C57 115.7(4) . . ?
O5 C53 C54 115.5(4) . . ?
O5 C53 C52 121.5(4) . . ?
C54 C53 C52 123.0(5) . . ?
C154 C153 C151 121.4(4) . . ?
C154 C153 H153 119.3 . . ?
C151 C153 H153 119.3 . . ?
159 C158 C160 120.0(4) . . ?
159 C158 N24 116.3(4) . . ?
C160 C158 N24 123.5(4) . . ?
C32 C33 C28 120.8(4) . . ?
C32 C33 H33 119.6 . . ?
C28 C33 H33 119.6 . . ?
C155 C156 O16 125.0(4) . . ?
C155 C156 C152 121.9(4) . . ?
O16 C156 C152 113.1(3) . . ?
C130 C134 C135 119.1(4) . . ?
C130 C134 C143 121.2(4) . . ?
C135 C134 C143 119.4(4) . . ?
C33 C32 C31 119.6(4) . . ?
C33 C32 N5 115.4(4) . . ?
C31 C32 N5 125.0(4) . . ?
C106 C105 C104 119.4(4) . . ?
C106 C105 H105 120.3 . . ?
C104 C105 H105 120.3 . . ?
N13 C96 C95 121.7(4) . . ?
N13 C96 C97 119.3(4) . . ?
C95 C96 C97 119.0(4) . . ?
C138 N20 C140 123.7(5) . . ?
C138 N20 H20 118.1 . . ?
C140 N20 H20 118.1 . . ?
C97 C99 C93 123.3(4) . . ?
C97 C99 H99 118.4 . . ?
C93 C99 H99 118.4 . . ?
C81 C75 C76 119.3(4) . . ?
C81 C75 N12 124.5(4) . . ?
C76 C75 N12 116.0(4) . . ?
O12 C114 C113 125.8(4) . . ?
O12 C114 C115 113.8(3) . . ?
C113 C114 C115 120.4(4) . . ?
C90 C91 C85 119.9(4) . . ?
C90 C91 H91 120.1 . . ?
C85 C91 H91 120.1 . . ?
C161 C160 C158 119.3(4) . . ?
C161 C160 H160 122(2) . . ?
C158 C160 H160 118(2) . . ?
O1 C12 C14 117.5(4) . . ?
O1 C12 C11 120.1(4) . . ?
C14 C12 C11 122.4(5) . . ?
C134 C130 C131 125.4(4) . . ?
C134 C130 C129 120.4(4) . . ?
C131 C130 C129 114.3(4) . . ?
C21 C20 C25 119.1(4) . . ?
C21 C20 C10 116.3(4) . . ?
C25 C20 C10 124.6(4) . . ?
C111 C112 C113 120.3(4) . . ?
C111 C112 N17 116.3(4) . . ?
C113 C112 N17 123.3(4) . . ?
C15 C13 C11 123.5(4) . . ?
C15 C13 H13 118.3 . . ?
C11 C13 H13 118.3 . . ?
C163 C161 C160 121.7(5) . . ?
C163 C161 H161 119(2) . . ?
C160 C161 H161 119(2) . . ?
C41 C35 C36 119.1(4) . . ?
C41 C35 N6 124.6(4) . . ?
C36 C35 N6 116.3(4) . . ?
C94 C95 C96 120.1(4) . . ?
C94 C95 H95 119.9 . . ?
C96 C95 H95 119.9 . . ?
O13 C136 C137 116.5(4) . . ?
O13 C136 C135 121.2(4) . . ?
C137 C136 C135 122.3(5) . . ?
C64 C65 C66 120.7(4) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
C134 C135 C142 125.4(4) . . ?
C134 C135 C136 118.7(4) . . ?
C142 C135 C136 115.8(4) . . ?
C45 C49 O5 115.4(4) . . ?
C45 C49 C50 123.6(4) . . ?
O5 C49 C50 121.1(4) . . ?
C103 C104 C105 120.5(4) . . ?
C103 C104 H104 119.7 . . ?
C105 C104 H104 119.7 . . ?
C112 C111 C110 121.1(4) . . ?
C112 C111 H111 119.4 . . ?
C110 C111 H111 119.4 . . ?
C104 C103 C102 121.2(4) . . ?
C104 C103 H103 119.4 . . ?
C102 C103 H103 119.4 . . ?
C75 C81 C80 119.9(4) . . ?
C75 C81 H81 120.1 . . ?
C80 C81 H81 120.1 . . ?
N2 C3 C4 119.9(4) . . ?
N2 C3 C5 120.5(5) . . ?
C4 C3 C5 119.6(4) . . ?
C31 C30 O4 125.5(4) . . ?
C31 C30 C29 120.4(4) . . ?
O4 C30 C29 114.1(3) . . ?
C161 C163 C162 118.1(4) . . ?
C161 C163 C164 121.9(4) . . ?
C162 C163 C164 120.0(4) . . ?
C139 C142 C135 123.5(4) . . ?
C139 C142 H142 118.2 . . ?
C135 C142 H142 118.2 . . ?
O1 C9 C4 117.3(4) . . ?
O1 C9 C8 119.4(4) . . ?
C4 C9 C8 123.3(5) . . ?
C145 C146 C147 119.6(4) . . ?
C145 C146 H146 120.2 . . ?
C147 C146 H146 120.2 . . ?
N8 C44 C45 120.0(4) . . ?
N8 C44 C46 120.7(5) . . ?
C45 C44 C46 119.3(4) . . ?
C128 C129 O13 115.9(4) . . ?
C128 C129 C130 124.5(5) . . ?
O13 C129 C130 119.6(4) . . ?
H10N O10C H10O 104.5 . . ?
C56 C57 C52 122.9(4) . . ?
C56 C57 H57 118.5 . . ?
C52 C57 H57 118.5 . . ?
N7 C55 C54 120.9(4) . . ?
N7 C55 C56 119.6(5) . . ?
C54 C55 C56 119.5(4) . . ?
C48 C46 C44 118.6(4) . . ?
C48 C46 C47 122.7(4) . . ?
C44 C46 C47 118.7(4) . . ?
C158 159 C162 119.5(5) . . ?
C158 159 H159 117(2) . . ?
C162 159 H159 124(3) . . ?
C30 C31 C32 121.2(4) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 H31 119.4 . . ?
C80 C78 C77 118.6(4) . . ?
C80 C78 C79 120.3(5) . . ?
C77 C78 C79 121.0(5) . . ?
C114 C113 C112 120.4(4) . . ?
C114 C113 H113 119.8 . . ?
C112 C113 H113 119.8 . . ?
C46 C48 C50 123.9(4) . . ?
C46 C48 H48 118.0 . . ?
C50 C48 H48 118.0 . . ?
N1 C16 C14 122.4(5) . . ?
N1 C16 C15 119.0(5) . . ?
C14 C16 C15 118.6(4) . . ?
C23 C24 C25 120.7(4) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C13 C15 C16 118.6(5) . . ?
C13 C15 C17 121.7(4) . . ?
C16 C15 C17 119.8(5) . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C9 C4 C3 119.7(4) . . ?
C9 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C57 C56 C55 119.1(4) . . ?
C57 C56 C58 120.8(4) . . ?
C55 C56 C58 120.1(4) . . ?
C146 C145 C444 119.6(4) . . ?
C146 C145 H145 120.2 . . ?
C444 C145 H145 120.2 . . ?
C35 C36 C37 120.3(4) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C142 C139 C138 118.7(5) . . ?
C142 C139 C141 121.7(4) . . ?
C138 C139 C141 119.6(5) . . ?
C5 C7 C8 124.2(4) . . ?
C5 C7 H7A 117.9 . . ?
C8 C7 H7A 117.9 . . ?
C49 C45 C44 119.4(4) . . ?
C49 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C132 C131 C130 123.8(4) . . ?
C132 C131 H131 118.1 . . ?
C130 C131 H131 118.1 . . ?
C37 C38 C40 118.0(4) . . ?
C37 C38 C39 121.0(5) . . ?
C40 C38 C39 121.0(5) . . ?
C12 C14 C16 121.4(4) . . ?
C12 C14 H14 119.3 . . ?
C16 C14 H14 119.3 . . ?
O21 N26 O20 118.9(8) . . ?
O21 N26 O22 116.5(8) . . ?
O20 N26 O22 124.6(10) . . ?
C75 C76 C77 120.4(5) . . ?
C75 C76 H76 119.8 . . ?
C77 C76 H76 119.8 . . ?
C78 C80 C81 121.3(4) . . ?
C78 C80 H80 119.4 . . ?
C81 C80 H80 119.4 . . ?
C63 C62 C61 121.3(4) . . ?
C63 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C99 C97 C96 118.6(4) . . ?
C99 C97 C98 120.9(4) . . ?
C96 C97 C98 120.5(4) . . ?
C53 C54 C55 119.7(4) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
N20 C138 C137 120.5(5) . . ?
N20 C138 C139 120.7(5) . . ?
C137 C138 C139 118.8(5) . . ?
N13 C100 C101 110.6(4) . . ?
N13 C100 H10A 109.5 . . ?
C101 C100 H10A 109.5 . . ?
N13 C100 H10B 109.5 . . ?
C101 C100 H10B 109.5 . . ?
H10A C100 H10B 108.1 . . ?
C131 C132 C127 119.1(5) . . ?
C131 C132 C133 122.5(4) . . ?
C127 C132 C133 118.4(5) . . ?
C163 C162 159 121.3(5) . . ?
C163 C162 H162 117(2) . . ?
159 C162 H162 122(2) . . ?
O25 N27 O24 115.8(11) . . ?
O25 N27 O23 121.8(10) . . ?
O24 N27 O23 121.3(9) . . ?
C129 C128 C127 119.2(5) . . ?
C129 C128 H128 120.4 . . ?
C127 C128 H128 120.4 . . ?
C145 C444 C143 122.4(4) . . ?
C145 C444 H444 118.8 . . ?
C143 C444 H444 118.8 . . ?
C38 C37 C36 121.1(5) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
N19 C127 C128 119.8(5) . . ?
N19 C127 C132 121.1(5) . . ?
C128 C127 C132 119.1(5) . . ?
C22 C21 C20 120.9(5) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C7 C5 C3 118.3(5) . . ?
C7 C5 C6 121.9(4) . . ?
C3 C5 C6 119.8(4) . . ?
C136 C137 C138 120.8(5) . . ?
C136 C137 H137 119.6 . . ?
C138 C137 H137 119.6 . . ?
C64 C63 C62 120.5(5) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C22 C23 C24 119.7(4) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C63 C64 C65 119.6(4) . . ?
C63 C64 H64 120.2 . . ?
C65 C64 H64 120.2 . . ?
C23 C22 C21 120.6(5) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C78 C77 C76 120.5(5) . . ?
C78 C77 H77 120(3) . . ?
C76 C77 H77 120(3) . . ?
C119 C117 C118 119.9(5) . . ?
C119 C117 N18 124.7(5) . . ?
C118 C117 N18 115.4(5) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C56 C58 H58A 109.5 . . ?
C56 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C56 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N8 C43 C42 110.7(4) . . ?
N8 C43 H43A 109.5 . . ?
C42 C43 H43A 109.5 . . ?
N8 C43 H43B 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C35 C41 C40 120.3(5) . . ?
C35 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C117 C119 C121 119.0(6) . . ?
C117 C119 H119 120.5 . . ?
C121 C119 H119 120.5 . . ?
O8 C82 H82A 109.5 . . ?
O8 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
O8 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C163 C164 H16A 109.5 . . ?
C163 C164 H16B 109.5 . . ?
H16A C164 H16B 109.5 . . ?
C163 C164 H16C 109.5 . . ?
H16A C164 H16C 109.5 . . ?
H16B C164 H16C 109.5 . . ?
N2 C2 C1 112.7(5) . . ?
N2 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
N2 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C38 C40 C41 121.3(5) . . ?
C38 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C83 C84 N14 114.2(5) . . ?
C83 C84 H84A 108.7 . . ?
N14 C84 H84A 108.7 . . ?
C83 C84 H84B 108.7 . . ?
N14 C84 H84B 108.7 . . ?
H84A C84 H84B 107.6 . . ?
C139 C141 H14B 109.5 . . ?
C139 C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C139 C141 H14D 109.5 . . ?
H14B C141 H14D 109.5 . . ?
H14C C141 H14D 109.5 . . ?
O12 C116 H11A 109.5 . . ?
O12 C116 H11B 109.5 . . ?
H11A C116 H11B 109.5 . . ?
O12 C116 H11C 109.5 . . ?
H11A C116 H11C 109.5 . . ?
H11B C116 H11C 109.5 . . ?
C19 C18 N1 110.7(5) . . ?
C19 C18 H18A 109.5 . . ?
N1 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
N1 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
N19 C126 C125 110.9(5) . . ?
N19 C126 H12A 109.5 . . ?
C125 C126 H12A 109.5 . . ?
N19 C126 H12B 109.5 . . ?
C125 C126 H12B 109.5 . . ?
H12A C126 H12B 108.1 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C120 C122 C121 116.9(5) . . ?
C120 C122 C123 121.8(7) . . ?
C121 C122 C123 121.4(7) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C122 C120 C118 122.2(6) . . ?
C122 C120 H120 118.9 . . ?
C118 C120 H120 118.9 . . ?
C60 C59 N7 114.1(5) . . ?
C60 C59 H59A 108.7 . . ?
N7 C59 H59A 108.7 . . ?
C60 C59 H59B 108.7 . . ?
N7 C59 H59B 108.7 . . ?
H59A C59 H59B 107.6 . . ?
C122 C121 C119 122.1(6) . . ?
C122 C121 H121 118.9 . . ?
C119 C121 H121 118.9 . . ?
C117 C118 C120 119.8(6) . . ?
C117 C118 H118 120.1 . . ?
C120 C118 H118 120.1 . . ?
O16 C157 H15A 109.5 . . ?
O16 C157 H15B 109.5 . . ?
H15A C157 H15B 109.5 . . ?
O16 C157 H15C 109.5 . . ?
H15A C157 H15C 109.5 . . ?
H15B C157 H15C 109.5 . . ?
C132 C133 H13B 109.5 . . ?
C132 C133 H13C 109.5 . . ?
H13B C133 H13C 109.5 . . ?
C132 C133 H13D 109.5 . . ?
H13B C133 H13D 109.5 . . ?
H13C C133 H13D 109.5 . . ?
C100 C101 H10C 109.5 . . ?
C100 C101 H10D 109.5 . . ?
H10C C101 H10D 109.5 . . ?
C100 C101 H10E 109.5 . . ?
H10C C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
O300 N100 O200 125.0(13) . . ?
O300 N100 O100 115.9(11) . . ?
O200 N100 O100 119.0(12) . . ?
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 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C126 C125 H12C 109.5 . . ?
C126 C125 H12D 109.5 . . ?
H12C C125 H12D 109.5 . . ?
C126 C125 H12E 109.5 . . ?
H12C C125 H12E 109.5 . . ?
H12D C125 H12E 109.5 . . ?
C122 C123 H12F 109.5 . . ?
C122 C123 H12G 109.5 . . ?
H12F C123 H12G 109.5 . . ?
C122 C123 H12H 109.5 . . ?
H12F C123 H12H 109.5 . . ?
H12G C123 H12H 109.5 . . ?
C401 C140 N20 115.0(11) . . ?
C400 C140 N20 120.0(8) . . ?
C84 C83 H83A 109.5 . . ?
C84 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C84 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C140 C400 H40A 109.5 . . ?
C140 C400 H40B 109.5 . . ?
H40A C400 H40B 109.5 . . ?
C140 C400 H40C 109.5 . . ?
H40A C400 H40C 109.5 . . ?
H40B C400 H40C 109.5 . . ?
H10T O10H H10U 104.5 . . ?
C140 C401 H40D 109.5 . . ?
C140 C401 H40E 109.5 . . ?
H40D C401 H40E 109.5 . . ?
C140 C401 H40F 109.5 . . ?
H40D C401 H40F 109.5 . . ?
H40E C401 H40F 109.5 . . ?
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
Al2 O15 1.804(3) . ?
Al2 O11 1.814(3) . ?
Al2 O10 1.868(3) . ?
Al2 O14 1.931(3) . ?
Al2 N16 1.959(3) . ?
Al2 N22 2.015(3) . ?
Al1 O7 1.805(3) . ?
Al1 O3 1.812(3) . ?
Al1 O2 1.861(3) . ?
Al1 O6 1.934(3) . ?
Al1 N4 1.959(3) . ?
Al1 N10 2.002(3) . ?
O14 C149 1.256(4) . ?
O10 C108 1.297(4) . ?
O6 C67 1.245(4) . ?
O2 C26 1.297(4) . ?
O15 C152 1.298(4) . ?
O7 C71 1.295(4) . ?
O3 C29 1.308(4) . ?
O11 C115 1.305(4) . ?
O9 C90 1.373(5) . ?
O9 C94 1.375(5) . ?
N22 C150 1.288(4) . ?
N22 N21 1.397(4) . ?
O1 C12 1.359(5) . ?
O1 C9 1.370(5) . ?
N10 C68 1.292(4) . ?
N10 N9 1.398(4) . ?
N16 C109 1.296(4) . ?
N16 N15 1.412(4) . ?
O5 C53 1.357(5) . ?
O5 C49 1.376(5) . ?
O13 C136 1.358(5) . ?
O13 C129 1.382(5) . ?
N4 C27 1.297(5) . ?
N4 N3 1.415(4) . ?
N21 C149 1.346(4) . ?
N21 H21A 0.89(4) . ?
O4 C30 1.369(5) . ?
O4 C34 1.431(5) . ?
N15 C108 1.322(4) . ?
O8 C72 1.374(5) . ?
O8 C82 1.403(5) . ?
N9 C67 1.342(5) . ?
N9 H9 0.82(4) . ?
N3 C26 1.328(5) . ?
O12 C114 1.362(5) . ?
O12 C116 1.439(5) . ?
O16 C156 1.384(5) . ?
O16 C157 1.402(6) . ?
N23 N24 1.269(5) . ?
N23 C154 1.415(5) . ?
N11 N12 1.264(5) . ?
N11 C74 1.419(5) . ?
O10F H10G 0.8499 . ?
N24 C158 1.426(5) . ?
C149 C148 1.483(5) . ?
N5 N6 1.279(5) . ?
N5 C32 1.403(5) . ?
N6 C35 1.436(5) . ?
N12 C75 1.415(5) . ?
N13 C96 1.353(5) . ?
N13 C100 1.461(5) . ?
N13 H13A 0.8600 . ?
C150 C151 1.441(5) . ?
C150 H150 0.9300 . ?
O19 N25 1.221(5) . ?
C151 C153 1.411(5) . ?
C151 C152 1.418(5) . ?
N14 C85 1.356(5) . ?
N14 C84 1.447(6) . ?
N14 H14A 0.8600 . ?
O10D H10H 0.8500 . ?
O10D H10I 0.8499 . ?
C108 C107 1.497(5) . ?
C92 C93 1.408(5) . ?
C92 C89 1.415(5) . ?
C92 C102 1.501(5) . ?
C148 C147 1.393(5) . ?
C148 C143 1.410(5) . ?
C67 C66 1.480(5) . ?
C68 C69 1.447(5) . ?
C68 H68 0.9300 . ?
N17 N18 1.267(5) . ?
N17 C112 1.419(5) . ?
O10E H10J 0.8500 . ?
O10E H10K 0.8498 . ?
C89 C90 1.409(5) . ?
C89 C88 1.423(5) . ?
N25 O17 1.221(6) . ?
N25 O18 1.234(6) . ?
C93 C94 1.417(5) . ?
C93 C99 1.423(6) . ?
C102 C103 1.393(5) . ?
C102 C107 1.408(5) . ?
C107 C106 1.400(5) . ?
C154 C153 1.377(6) . ?
C154 C155 1.418(6) . ?
N8 C44 1.350(5) . ?
N8 C43 1.455(5) . ?
N8 H8 0.8600 . ?
C94 C95 1.368(5) . ?
C71 C69 1.420(5) . ?
C71 C72 1.439(5) . ?
N7 C55 1.348(5) . ?
N7 C59 1.485(6) . ?
N7 H7 0.8600 . ?
C115 C110 1.419(5) . ?
C115 C114 1.442(6) . ?
C152 C156 1.439(5) . ?
C69 C70 1.408(5) . ?
C110 C111 1.405(5) . ?
C110 C109 1.446(5) . ?
C27 C28 1.452(5) . ?
C27 H27 0.9300 . ?
C109 H109 0.9300 . ?
C88 C86 1.364(5) . ?
C88 H88 0.9300 . ?
N2 C3 1.357(6) . ?
N2 C2 1.463(6) . ?
N2 H2 0.8600 . ?
C86 C85 1.441(6) . ?
C86 C87 1.508(6) . ?
N1 C16 1.351(6) . ?
N1 C18 1.473(6) . ?
N1 H1 0.8600 . ?
C66 C65 1.398(5) . ?
C66 C61 1.411(5) . ?
C29 C28 1.420(5) . ?
C29 C30 1.440(6) . ?
C26 C25 1.491(5) . ?
C90 C91 1.387(6) . ?
C61 C62 1.404(6) . ?
C61 C51 1.511(5) . ?
C147 C146 1.377(6) . ?
C147 H147 0.9300 . ?
C155 C156 1.364(5) . ?
C155 H155 0.9300 . ?
C106 C105 1.381(6) . ?
C106 H106 0.9300 . ?
C72 C73 1.366(5) . ?
N18 C117 1.438(6) . ?
C74 C70 1.378(6) . ?
C74 C73 1.405(6) . ?
C25 C24 1.400(5) . ?
C25 C20 1.407(5) . ?
C73 H73 0.9300 . ?
C8 C10 1.408(6) . ?
C8 C9 1.420(6) . ?
C8 C7 1.425(6) . ?
C70 H70 0.9300 . ?
C143 C444 1.387(5) . ?
C143 C134 1.508(5) . ?
C85 C91 1.402(6) . ?
C51 C50 1.409(6) . ?
C51 C52 1.413(6) . ?
C10 C11 1.397(6) . ?
C10 C20 1.500(5) . ?
C28 C33 1.403(5) . ?
N19 C127 1.361(6) . ?
N19 C126 1.454(6) . ?
N19 H19 0.8600 . ?
C11 C12 1.423(6) . ?
C11 C13 1.431(6) . ?
C50 C49 1.412(6) . ?
C50 C48 1.423(6) . ?
C52 C53 1.424(6) . ?
C52 C57 1.427(6) . ?
C53 C54 1.383(6) . ?
C153 H153 0.9300 . ?
C158 159 1.387(6) . ?
C158 C160 1.390(6) . ?
C33 C32 1.390(6) . ?
C33 H33 0.9300 . ?
C134 C130 1.401(6) . ?
C134 C135 1.414(6) . ?
C32 C31 1.402(6) . ?
C105 C104 1.386(6) . ?
C105 H105 0.9300 . ?
C96 C95 1.409(6) . ?
C96 C97 1.447(6) . ?
N20 C138 1.344(6) . ?
N20 C140 1.459(7) . ?
N20 H20 0.8600 . ?
C99 C97 1.367(6) . ?
C99 H99 0.9300 . ?
C75 C81 1.380(6) . ?
C75 C76 1.384(6) . ?
C114 C113 1.376(5) . ?
C91 H91 0.9300 . ?
C160 C161 1.386(6) . ?
C160 H160 1.00(4) . ?
C12 C14 1.364(6) . ?
C130 C131 1.413(6) . ?
C130 C129 1.421(6) . ?
C20 C21 1.396(6) . ?
C112 C111 1.373(6) . ?
C112 C113 1.401(6) . ?
C13 C15 1.365(6) . ?
C13 H13 0.9300 . ?
C161 C163 1.384(6) . ?
C161 H161 1.00(4) . ?
C35 C41 1.375(6) . ?
C35 C36 1.379(6) . ?
C95 H95 0.9300 . ?
C136 C137 1.386(6) . ?
C136 C135 1.427(6) . ?
O10B H10L 0.8500 . ?
C65 C64 1.389(6) . ?
C65 H65 0.9300 . ?
C135 C142 1.424(6) . ?
C49 C45 1.369(6) . ?
C104 C103 1.363(5) . ?
C104 H104 0.9300 . ?
C111 H111 0.9300 . ?
C103 H103 0.9300 . ?
C81 C80 1.388(6) . ?
C81 H81 0.9300 . ?
C3 C4 1.402(6) . ?
C3 C5 1.440(6) . ?
C30 C31 1.362(5) . ?
C163 C162 1.388(6) . ?
C163 C164 1.510(6) . ?
C142 C139 1.378(6) . ?
C142 H142 0.9300 . ?
C9 C4 1.374(6) . ?
C146 C145 1.377(6) . ?
C146 H146 0.9300 . ?
C44 C45 1.400(6) . ?
C44 C46 1.441(6) . ?
C129 C128 1.366(6) . ?
O10C H10N 0.8499 . ?
O10C H10O 0.8497 . ?
C57 C56 1.376(6) . ?
C57 H57 0.9300 . ?
C55 C54 1.400(6) . ?
C55 C56 1.443(6) . ?
C46 C48 1.353(6) . ?
C46 C47 1.499(6) . ?
159 C162 1.389(6) . ?
159 H159 1.04(4) . ?
C31 H31 0.9300 . ?
C78 C80 1.380(6) . ?
C78 C77 1.382(7) . ?
C78 C79 1.522(6) . ?
C113 H113 0.9300 . ?
C48 H48 0.9300 . ?
C16 C14 1.393(6) . ?
C16 C15 1.456(6) . ?
C24 C23 1.391(6) . ?
C24 H24 0.9300 . ?
C15 C17 1.510(6) . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C4 H4 0.9300 . ?
C56 C58 1.497(6) . ?
C145 C444 1.386(6) . ?
C145 H145 0.9300 . ?
C36 C37 1.387(6) . ?
C36 H36 0.9300 . ?
C139 C138 1.453(6) . ?
C139 C141 1.493(6) . ?
C7 C5 1.363(6) . ?
C7 H7A 0.9300 . ?
C45 H45 0.9300 . ?
C131 C132 1.363(6) . ?
C131 H131 0.9300 . ?
C38 C37 1.379(6) . ?
C38 C40 1.383(6) . ?
C38 C39 1.500(6) . ?
C14 H14 0.9300 . ?
N26 O21 1.209(8) . ?
N26 O20 1.221(8) . ?
N26 O22 1.222(7) . ?
C76 C77 1.389(6) . ?
C76 H76 0.9300 . ?
C80 H80 0.9300 . ?
C62 C63 1.382(6) . ?
C62 H62 0.9300 . ?
C97 C98 1.532(6) . ?
C54 H54 0.9300 . ?
C138 C137 1.398(7) . ?
C100 C101 1.521(6) . ?
C100 H10A 0.9700 . ?
C100 H10B 0.9700 . ?
C132 C127 1.440(6) . ?
C132 C133 1.503(7) . ?
C162 H162 1.04(4) . ?
N27 O25 1.183(9) . ?
N27 O24 1.207(8) . ?
N27 O23 1.216(8) . ?
C128 C127 1.394(7) . ?
C128 H128 0.9300 . ?
C444 H444 0.9300 . ?
C37 H37 0.9300 . ?
C21 C22 1.376(6) . ?
C21 H21 0.9300 . ?
C5 C6 1.523(7) . ?
C137 H137 0.9300 . ?
C63 C64 1.378(6) . ?
C63 H63 0.9300 . ?
C23 C22 1.375(6) . ?
C23 H23 0.9300 . ?
C64 H64 0.9300 . ?
C22 H22 0.9300 . ?
C77 H77 1.05(5) . ?
C117 C119 1.364(7) . ?
C117 C118 1.382(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
O100 N100 1.242(11) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C43 C42 1.532(7) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C41 C40 1.384(6) . ?
C41 H41 0.9300 . ?
C119 C121 1.400(7) . ?
C119 H119 0.9300 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
O10A H10P 0.8501 . ?
C164 H16A 0.9600 . ?
C164 H16B 0.9600 . ?
C164 H16C 0.9600 . ?
C2 C1 1.477(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C40 H40 0.9300 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C84 C83 1.406(7) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C141 H14B 0.9600 . ?
C141 H14C 0.9600 . ?
C141 H14D 0.9600 . ?
C116 H11A 0.9600 . ?
C116 H11B 0.9600 . ?
C116 H11C 0.9600 . ?
C18 C19 1.470(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C126 C125 1.509(7) . ?
C126 H12A 0.9700 . ?
C126 H12B 0.9700 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C122 C120 1.358(8) . ?
C122 C121 1.395(8) . ?
C122 C123 1.515(7) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C120 C118 1.392(7) . ?
C120 H120 0.9300 . ?
C59 C60 1.444(8) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C121 H121 0.9300 . ?
C118 H118 0.9300 . ?
C157 H15A 0.9600 . ?
C157 H15B 0.9600 . ?
C157 H15C 0.9600 . ?
C133 H13B 0.9600 . ?
C133 H13C 0.9600 . ?
C133 H13D 0.9600 . ?
C101 H10C 0.9600 . ?
C101 H10D 0.9600 . ?
C101 H10E 0.9600 . ?
N100 O300 1.225(9) . ?
N100 O200 1.226(9) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C125 H12C 0.9600 . ?
C125 H12D 0.9600 . ?
C125 H12E 0.9600 . ?
C123 H12F 0.9600 . ?
C123 H12G 0.9600 . ?
C123 H12H 0.9600 . ?
C140 C401 1.25(2) . ?
C140 C400 1.335(12) . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C400 H40A 0.9600 . ?
C400 H40B 0.9600 . ?
C400 H40C 0.9600 . ?
O10G H10Y 1.120(10) . ?
O10H H10T 0.8500 . ?
O10H H10U 0.8500 . ?
C401 H40D 0.9600 . ?
C401 H40E 0.9600 . ?
C401 H40F 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O15 Al2 O10 C108 -99.9(3) . . . . ?
O11 Al2 O10 C108 40.4(8) . . . . ?
O14 Al2 O10 C108 91.9(2) . . . . ?
N16 Al2 O10 C108 -2.6(2) . . . . ?
N22 Al2 O10 C108 169.9(2) . . . . ?
O7 Al1 O2 C26 -98.3(3) . . . . ?
O6 Al1 O2 C26 93.3(3) . . . . ?
N4 Al1 O2 C26 -0.1(3) . . . . ?
N10 Al1 O2 C26 171.6(3) . . . . ?
O11 Al2 O15 C152 96.7(4) . . . . ?
O10 Al2 O15 C152 -89.9(4) . . . . ?
O14 Al2 O15 C152 -9.0(9) . . . . ?
N16 Al2 O15 C152 -170.4(4) . . . . ?
N22 Al2 O15 C152 3.6(4) . . . . ?
O3 Al1 O7 C71 93.3(4) . . . . ?
O2 Al1 O7 C71 -92.8(4) . . . . ?
O6 Al1 O7 C71 -13.3(9) . . . . ?
N4 Al1 O7 C71 -173.4(4) . . . . ?
N10 Al1 O7 C71 1.4(4) . . . . ?
O7 Al1 O3 C29 90.7(3) . . . . ?
O6 Al1 O3 C29 -100.6(3) . . . . ?
N4 Al1 O3 C29 -8.0(3) . . . . ?
N10 Al1 O3 C29 -179.1(3) . . . . ?
O15 Al2 O11 C115 81.6(3) . . . . ?
O10 Al2 O11 C115 -58.5(9) . . . . ?
O14 Al2 O11 C115 -109.9(3) . . . . ?
N16 Al2 O11 C115 -16.3(3) . . . . ?
N22 Al2 O11 C115 171.9(3) . . . . ?
C150 N22 N21 C149 -178.1(3) . . . . ?
Al2 N22 N21 C149 2.6(4) . . . . ?
C109 N16 N15 C108 177.0(3) . . . . ?
Al2 N16 N15 C108 -1.0(3) . . . . ?
C68 N10 N9 C67 179.1(3) . . . . ?
Al1 N10 N9 C67 2.3(4) . . . . ?
C27 N4 N3 C26 -179.5(3) . . . . ?
Al1 N4 N3 C26 0.9(4) . . . . ?
C154 N23 N24 C158 -174.4(3) . . . . ?
Al2 O14 C149 N21 -3.5(4) . . . . ?
Al2 O14 C149 C148 177.1(2) . . . . ?
N22 N21 C149 O14 0.4(5) . . . . ?
N22 N21 C149 C148 179.8(3) . . . . ?
C32 N5 N6 C35 179.7(3) . . . . ?
C74 N11 N12 C75 -173.0(4) . . . . ?
N21 N22 C150 C151 179.5(3) . . . . ?
Al2 N22 C150 C151 -1.3(5) . . . . ?
N22 C150 C151 C153 -179.0(4) . . . . ?
N22 C150 C151 C152 -0.4(6) . . . . ?
Al2 O10 C108 N15 3.0(4) . . . . ?
Al2 O10 C108 C107 -176.5(2) . . . . ?
N16 N15 C108 O10 -1.3(5) . . . . ?
N16 N15 C108 C107 178.2(3) . . . . ?
O14 C149 C148 C147 171.8(4) . . . . ?
N21 C149 C148 C147 -7.6(6) . . . . ?
O14 C149 C148 C143 -5.6(5) . . . . ?
N21 C149 C148 C143 175.1(4) . . . . ?
Al1 O6 C67 N9 -3.5(5) . . . . ?
Al1 O6 C67 C66 177.3(3) . . . . ?
N10 N9 C67 O6 0.7(5) . . . . ?
N10 N9 C67 C66 179.8(3) . . . . ?
N9 N10 C68 C69 179.6(3) . . . . ?
Al1 N10 C68 C69 -4.1(6) . . . . ?
C93 C92 C89 C90 1.3(5) . . . . ?
C102 C92 C89 C90 174.2(3) . . . . ?
C93 C92 C89 C88 178.4(3) . . . . ?
C102 C92 C89 C88 -8.8(6) . . . . ?
C89 C92 C93 C94 2.1(5) . . . . ?
C102 C92 C93 C94 -170.8(3) . . . . ?
C89 C92 C93 C99 -177.4(4) . . . . ?
C102 C92 C93 C99 9.7(6) . . . . ?
C93 C92 C102 C103 91.2(5) . . . . ?
C89 C92 C102 C103 -81.6(4) . . . . ?
C93 C92 C102 C107 -87.9(5) . . . . ?
C89 C92 C102 C107 99.4(5) . . . . ?
C103 C102 C107 C106 -0.1(5) . . . . ?
C92 C102 C107 C106 178.9(3) . . . . ?
C103 C102 C107 C108 178.1(3) . . . . ?
C92 C102 C107 C108 -2.8(5) . . . . ?
O10 C108 C107 C106 170.8(3) . . . . ?
N15 C108 C107 C106 -8.7(5) . . . . ?
O10 C108 C107 C102 -7.4(5) . . . . ?
N15 C108 C107 C102 173.1(3) . . . . ?
N24 N23 C154 C153 -179.0(4) . . . . ?
N24 N23 C154 C155 3.7(6) . . . . ?
C90 O9 C94 C95 -179.3(3) . . . . ?
C90 O9 C94 C93 0.1(5) . . . . ?
C92 C93 C94 C95 176.5(4) . . . . ?
C99 C93 C94 C95 -4.0(6) . . . . ?
C92 C93 C94 O9 -2.8(6) . . . . ?
C99 C93 C94 O9 176.7(3) . . . . ?
Al1 O7 C71 C69 -5.5(6) . . . . ?
Al1 O7 C71 C72 175.2(3) . . . . ?
Al2 O11 C115 C110 12.8(6) . . . . ?
Al2 O11 C115 C114 -167.8(3) . . . . ?
Al2 O15 C152 C151 -6.1(6) . . . . ?
Al2 O15 C152 C156 175.1(3) . . . . ?
C153 C151 C152 O15 -177.4(4) . . . . ?
C150 C151 C152 O15 4.0(6) . . . . ?
C153 C151 C152 C156 1.4(6) . . . . ?
C150 C151 C152 C156 -177.1(4) . . . . ?
O7 C71 C69 C70 -175.2(4) . . . . ?
C72 C71 C69 C70 4.0(6) . . . . ?
O7 C71 C69 C68 5.2(6) . . . . ?
C72 C71 C69 C68 -175.6(4) . . . . ?
N10 C68 C69 C70 -179.9(4) . . . . ?
N10 C68 C69 C71 -0.3(6) . . . . ?
O11 C115 C110 C111 -178.5(4) . . . . ?
C114 C115 C110 C111 2.1(5) . . . . ?
O11 C115 C110 C109 1.5(6) . . . . ?
C114 C115 C110 C109 -177.9(3) . . . . ?
N3 N4 C27 C28 178.9(3) . . . . ?
Al1 N4 C27 C28 -1.6(5) . . . . ?
N15 N16 C109 C110 179.6(3) . . . . ?
Al2 N16 C109 C110 -2.6(5) . . . . ?
C111 C110 C109 N16 173.9(4) . . . . ?
C115 C110 C109 N16 -6.1(6) . . . . ?
C90 C89 C88 C86 0.5(6) . . . . ?
C92 C89 C88 C86 -176.7(4) . . . . ?
C89 C88 C86 C85 0.0(6) . . . . ?
C89 C88 C86 C87 179.2(4) . . . . ?
O6 C67 C66 C65 172.1(4) . . . . ?
N9 C67 C66 C65 -7.1(6) . . . . ?
O6 C67 C66 C61 -6.0(6) . . . . ?
N9 C67 C66 C61 174.9(4) . . . . ?
Al1 O3 C29 C28 4.6(6) . . . . ?
Al1 O3 C29 C30 -174.7(3) . . . . ?
Al1 O2 C26 N3 0.7(5) . . . . ?
Al1 O2 C26 C25 -177.9(2) . . . . ?
N4 N3 C26 O2 -1.0(5) . . . . ?
N4 N3 C26 C25 177.5(3) . . . . ?
C94 O9 C90 C91 -177.4(3) . . . . ?
C94 O9 C90 C89 3.4(5) . . . . ?
C92 C89 C90 O9 -4.1(5) . . . . ?
C88 C89 C90 O9 178.6(3) . . . . ?
C92 C89 C90 C91 176.7(4) . . . . ?
C88 C89 C90 C91 -0.5(6) . . . . ?
C65 C66 C61 C62 -1.0(6) . . . . ?
C67 C66 C61 C62 177.1(4) . . . . ?
C65 C66 C61 C51 -179.8(4) . . . . ?
C67 C66 C61 C51 -1.7(6) . . . . ?
C143 C148 C147 C146 0.8(6) . . . . ?
C149 C148 C147 C146 -176.5(4) . . . . ?
C153 C154 C155 C156 1.2(6) . . . . ?
N23 C154 C155 C156 178.3(4) . . . . ?
C102 C107 C106 C105 0.8(6) . . . . ?
C108 C107 C106 C105 -177.4(3) . . . . ?
C82 O8 C72 C73 6.5(7) . . . . ?
C82 O8 C72 C71 -174.4(4) . . . . ?
O7 C71 C72 C73 175.5(4) . . . . ?
C69 C71 C72 C73 -3.8(6) . . . . ?
O7 C71 C72 O8 -3.6(6) . . . . ?
C69 C71 C72 O8 177.1(4) . . . . ?
C112 N17 N18 C117 -179.9(4) . . . . ?
N12 N11 C74 C70 -179.5(4) . . . . ?
N12 N11 C74 C73 4.6(6) . . . . ?
O2 C26 C25 C24 169.6(4) . . . . ?
N3 C26 C25 C24 -9.1(6) . . . . ?
O2 C26 C25 C20 -7.5(5) . . . . ?
N3 C26 C25 C20 173.9(4) . . . . ?
O8 C72 C73 C74 179.2(4) . . . . ?
C71 C72 C73 C74 0.2(6) . . . . ?
C70 C74 C73 C72 3.2(7) . . . . ?
N11 C74 C73 C72 179.0(4) . . . . ?
C73 C74 C70 C69 -3.0(6) . . . . ?
N11 C74 C70 C69 -179.0(4) . . . . ?
C71 C69 C70 C74 -0.7(6) . . . . ?
C68 C69 C70 C74 178.9(4) . . . . ?
C147 C148 C143 C444 -0.6(6) . . . . ?
C149 C148 C143 C444 176.8(4) . . . . ?
C147 C148 C143 C134 -179.9(4) . . . . ?
C149 C148 C143 C134 -2.5(6) . . . . ?
C84 N14 C85 C91 6.6(7) . . . . ?
C84 N14 C85 C86 -171.8(5) . . . . ?
C88 C86 C85 N14 177.8(4) . . . . ?
C87 C86 C85 N14 -1.4(6) . . . . ?
C88 C86 C85 C91 -0.6(6) . . . . ?
C87 C86 C85 C91 -179.7(4) . . . . ?
C62 C61 C51 C50 92.0(5) . . . . ?
C66 C61 C51 C50 -89.2(5) . . . . ?
C62 C61 C51 C52 -82.5(5) . . . . ?
C66 C61 C51 C52 96.3(5) . . . . ?
C9 C8 C10 C11 -0.4(6) . . . . ?
C7 C8 C10 C11 179.3(4) . . . . ?
C9 C8 C10 C20 -174.3(4) . . . . ?
C7 C8 C10 C20 5.4(6) . . . . ?
O3 C29 C28 C33 -176.0(4) . . . . ?
C30 C29 C28 C33 3.2(6) . . . . ?
O3 C29 C28 C27 3.5(6) . . . . ?
C30 C29 C28 C27 -177.3(4) . . . . ?
N4 C27 C28 C33 174.8(4) . . . . ?
N4 C27 C28 C29 -4.7(6) . . . . ?
C8 C10 C11 C12 1.4(6) . . . . ?
C20 C10 C11 C12 175.1(4) . . . . ?
C8 C10 C11 C13 179.3(4) . . . . ?
C20 C10 C11 C13 -7.0(6) . . . . ?
C52 C51 C50 C49 1.0(6) . . . . ?
C61 C51 C50 C49 -173.6(4) . . . . ?
C52 C51 C50 C48 -177.1(4) . . . . ?
C61 C51 C50 C48 8.4(6) . . . . ?
C50 C51 C52 C53 0.1(5) . . . . ?
C61 C51 C52 C53 174.8(3) . . . . ?
C50 C51 C52 C57 178.1(4) . . . . ?
C61 C51 C52 C57 -7.2(6) . . . . ?
C49 O5 C53 C54 -178.5(3) . . . . ?
C49 O5 C53 C52 1.2(5) . . . . ?
C51 C52 C53 O5 -1.2(5) . . . . ?
C57 C52 C53 O5 -179.4(3) . . . . ?
C51 C52 C53 C54 178.5(4) . . . . ?
C57 C52 C53 C54 0.3(6) . . . . ?
N23 C154 C153 C151 -178.5(4) . . . . ?
C155 C154 C153 C151 -1.1(6) . . . . ?
C152 C151 C153 C154 -0.2(6) . . . . ?
C150 C151 C153 C154 178.4(4) . . . . ?
N23 N24 C158 159 -168.1(4) . . . . ?
N23 N24 C158 C160 17.9(6) . . . . ?
C29 C28 C33 C32 0.6(6) . . . . ?
C27 C28 C33 C32 -178.9(4) . . . . ?
C154 C155 C156 O16 179.8(4) . . . . ?
C154 C155 C156 C152 0.1(7) . . . . ?
C157 O16 C156 C155 1.9(7) . . . . ?
C157 O16 C156 C152 -178.4(4) . . . . ?
O15 C152 C156 C155 177.5(4) . . . . ?
C151 C152 C156 C155 -1.4(6) . . . . ?
O15 C152 C156 O16 -2.3(6) . . . . ?
C151 C152 C156 O16 178.8(4) . . . . ?
C444 C143 C134 C130 95.3(5) . . . . ?
C148 C143 C134 C130 -85.5(5) . . . . ?
C444 C143 C134 C135 -80.1(5) . . . . ?
C148 C143 C134 C135 99.2(5) . . . . ?
C28 C33 C32 C31 -4.1(6) . . . . ?
C28 C33 C32 N5 173.7(4) . . . . ?
N6 N5 C32 C33 -171.6(4) . . . . ?
N6 N5 C32 C31 6.1(6) . . . . ?
C107 C106 C105 C104 -0.8(6) . . . . ?
C100 N13 C96 C95 1.0(6) . . . . ?
C100 N13 C96 C97 -179.1(4) . . . . ?
C92 C93 C99 C97 -178.2(4) . . . . ?
C94 C93 C99 C97 2.4(6) . . . . ?
N11 N12 C75 C81 16.8(6) . . . . ?
N11 N12 C75 C76 -168.9(4) . . . . ?
C116 O12 C114 C113 -5.1(7) . . . . ?
C116 O12 C114 C115 173.8(4) . . . . ?
O11 C115 C114 O12 -1.8(5) . . . . ?
C110 C115 C114 O12 177.6(4) . . . . ?
O11 C115 C114 C113 177.2(4) . . . . ?
C110 C115 C114 C113 -3.4(6) . . . . ?
O9 C90 C91 C85 -179.1(4) . . . . ?
C89 C90 C91 C85 0.1(6) . . . . ?
N14 C85 C91 C90 -177.8(4) . . . . ?
C86 C85 C91 C90 0.5(6) . . . . ?
159 C158 C160 C161 1.0(7) . . . . ?
N24 C158 C160 C161 174.8(4) . . . . ?
C9 O1 C12 C14 -178.7(4) . . . . ?
C9 O1 C12 C11 0.3(6) . . . . ?
C10 C11 C12 O1 -1.4(6) . . . . ?
C13 C11 C12 O1 -179.4(3) . . . . ?
C10 C11 C12 C14 177.6(4) . . . . ?
C13 C11 C12 C14 -0.5(6) . . . . ?
C135 C134 C130 C131 -177.4(4) . . . . ?
C143 C134 C130 C131 7.2(6) . . . . ?
C135 C134 C130 C129 0.9(6) . . . . ?
C143 C134 C130 C129 -174.5(3) . . . . ?
C24 C25 C20 C21 -1.3(6) . . . . ?
C26 C25 C20 C21 175.8(4) . . . . ?
C24 C25 C20 C10 176.6(4) . . . . ?
C26 C25 C20 C10 -6.3(6) . . . . ?
C11 C10 C20 C21 -82.8(5) . . . . ?
C8 C10 C20 C21 90.8(5) . . . . ?
C11 C10 C20 C25 99.2(5) . . . . ?
C8 C10 C20 C25 -87.1(5) . . . . ?
N18 N17 C112 C111 -166.2(4) . . . . ?
N18 N17 C112 C113 11.5(6) . . . . ?
C10 C11 C13 C15 -178.3(4) . . . . ?
C12 C11 C13 C15 -0.4(6) . . . . ?
C158 C160 C161 C163 -0.2(7) . . . . ?
N5 N6 C35 C41 14.8(6) . . . . ?
N5 N6 C35 C36 -165.8(4) . . . . ?
O9 C94 C95 C96 -179.5(3) . . . . ?
C93 C94 C95 C96 1.2(6) . . . . ?
N13 C96 C95 C94 -176.8(4) . . . . ?
C97 C96 C95 C94 3.3(6) . . . . ?
C129 O13 C136 C137 -179.0(4) . . . . ?
C129 O13 C136 C135 1.6(6) . . . . ?
C61 C66 C65 C64 0.9(6) . . . . ?
C67 C66 C65 C64 -177.2(4) . . . . ?
C130 C134 C135 C142 177.9(4) . . . . ?
C143 C134 C135 C142 -6.7(6) . . . . ?
C130 C134 C135 C136 0.2(5) . . . . ?
C143 C134 C135 C136 175.7(3) . . . . ?
O13 C136 C135 C134 -1.5(6) . . . . ?
C137 C136 C135 C134 179.2(4) . . . . ?
O13 C136 C135 C142 -179.3(3) . . . . ?
C137 C136 C135 C142 1.3(6) . . . . ?
C53 O5 C49 C45 -179.3(3) . . . . ?
C53 O5 C49 C50 -0.1(5) . . . . ?
C51 C50 C49 C45 178.2(4) . . . . ?
C48 C50 C49 C45 -3.6(6) . . . . ?
C51 C50 C49 O5 -1.0(6) . . . . ?
C48 C50 C49 O5 177.2(3) . . . . ?
C106 C105 C104 C103 0.0(6) . . . . ?
C113 C112 C111 C110 -4.1(6) . . . . ?
N17 C112 C111 C110 173.6(4) . . . . ?
C115 C110 C111 C112 1.6(6) . . . . ?
C109 C110 C111 C112 -178.4(4) . . . . ?
C105 C104 C103 C102 0.8(6) . . . . ?
C107 C102 C103 C104 -0.7(6) . . . . ?
C92 C102 C103 C104 -179.8(4) . . . . ?
C76 C75 C81 C80 1.5(7) . . . . ?
N12 C75 C81 C80 175.6(4) . . . . ?
C2 N2 C3 C4 -0.1(7) . . . . ?
C2 N2 C3 C5 -179.9(4) . . . . ?
C34 O4 C30 C31 -5.9(7) . . . . ?
C34 O4 C30 C29 173.1(4) . . . . ?
O3 C29 C30 C31 175.6(4) . . . . ?
C28 C29 C30 C31 -3.7(6) . . . . ?
O3 C29 C30 O4 -3.5(6) . . . . ?
C28 C29 C30 O4 177.3(4) . . . . ?
C160 C161 C163 C162 -0.2(7) . . . . ?
C160 C161 C163 C164 179.7(4) . . . . ?
C134 C135 C142 C139 -178.2(4) . . . . ?
C136 C135 C142 C139 -0.5(6) . . . . ?
C12 O1 C9 C4 -178.2(4) . . . . ?
C12 O1 C9 C8 0.7(6) . . . . ?
C10 C8 C9 O1 -0.6(6) . . . . ?
C7 C8 C9 O1 179.6(4) . . . . ?
C10 C8 C9 C4 178.2(4) . . . . ?
C7 C8 C9 C4 -1.5(6) . . . . ?
C148 C147 C146 C145 -0.8(7) . . . . ?
C43 N8 C44 C45 -0.3(6) . . . . ?
C43 N8 C44 C46 179.3(4) . . . . ?
C136 O13 C129 C128 180.0(3) . . . . ?
C136 O13 C129 C130 -0.5(5) . . . . ?
C134 C130 C129 C128 178.7(4) . . . . ?
C131 C130 C129 C128 -2.8(6) . . . . ?
C134 C130 C129 O13 -0.8(6) . . . . ?
C131 C130 C129 O13 177.7(3) . . . . ?
C51 C52 C57 C56 -178.1(4) . . . . ?
C53 C52 C57 C56 0.0(6) . . . . ?
C59 N7 C55 C54 2.3(7) . . . . ?
C59 N7 C55 C56 -177.9(4) . . . . ?
N8 C44 C46 C48 177.1(4) . . . . ?
C45 C44 C46 C48 -3.4(6) . . . . ?
N8 C44 C46 C47 -3.6(6) . . . . ?
C45 C44 C46 C47 176.0(4) . . . . ?
C160 C158 159 C162 -1.3(7) . . . . ?
N24 C158 159 C162 -175.6(4) . . . . ?
O4 C30 C31 C32 179.2(4) . . . . ?
C29 C30 C31 C32 0.3(7) . . . . ?
C33 C32 C31 C30 3.7(6) . . . . ?
N5 C32 C31 C30 -173.9(4) . . . . ?
O12 C114 C113 C112 179.8(4) . . . . ?
C115 C114 C113 C112 1.0(6) . . . . ?
C111 C112 C113 C114 2.8(7) . . . . ?
N17 C112 C113 C114 -174.8(4) . . . . ?
C44 C46 C48 C50 1.0(6) . . . . ?
C47 C46 C48 C50 -178.3(4) . . . . ?
C51 C50 C48 C46 -179.5(4) . . . . ?
C49 C50 C48 C46 2.3(6) . . . . ?
C18 N1 C16 C14 -3.7(7) . . . . ?
C18 N1 C16 C15 176.6(4) . . . . ?
C20 C25 C24 C23 0.6(6) . . . . ?
C26 C25 C24 C23 -176.5(4) . . . . ?
C11 C13 C15 C16 0.5(6) . . . . ?
C11 C13 C15 C17 -180.0(4) . . . . ?
N1 C16 C15 C13 179.8(4) . . . . ?
C14 C16 C15 C13 0.1(6) . . . . ?
N1 C16 C15 C17 0.3(6) . . . . ?
C14 C16 C15 C17 -179.4(4) . . . . ?
O1 C9 C4 C3 179.2(4) . . . . ?
C8 C9 C4 C3 0.3(7) . . . . ?
N2 C3 C4 C9 -178.8(4) . . . . ?
C5 C3 C4 C9 1.0(6) . . . . ?
C52 C57 C56 C55 -0.8(6) . . . . ?
C52 C57 C56 C58 178.0(4) . . . . ?
N7 C55 C56 C57 -178.4(4) . . . . ?
C54 C55 C56 C57 1.4(6) . . . . ?
N7 C55 C56 C58 2.8(6) . . . . ?
C54 C55 C56 C58 -177.4(4) . . . . ?
C147 C146 C145 C444 0.5(7) . . . . ?
C41 C35 C36 C37 -1.4(7) . . . . ?
N6 C35 C36 C37 179.2(4) . . . . ?
C135 C142 C139 C138 -1.4(6) . . . . ?
C135 C142 C139 C141 177.7(4) . . . . ?
C10 C8 C7 C5 -178.2(4) . . . . ?
C9 C8 C7 C5 1.5(6) . . . . ?
O5 C49 C45 C44 -179.4(3) . . . . ?
C50 C49 C45 C44 1.3(6) . . . . ?
N8 C44 C45 C49 -178.2(4) . . . . ?
C46 C44 C45 C49 2.2(6) . . . . ?
C134 C130 C131 C132 179.5(4) . . . . ?
C129 C130 C131 C132 1.2(6) . . . . ?
O1 C12 C14 C16 -179.9(4) . . . . ?
C11 C12 C14 C16 1.2(7) . . . . ?
N1 C16 C14 C12 179.4(4) . . . . ?
C15 C16 C14 C12 -1.0(7) . . . . ?
C81 C75 C76 C77 -1.7(7) . . . . ?
N12 C75 C76 C77 -176.3(4) . . . . ?
C77 C78 C80 C81 0.3(7) . . . . ?
C79 C78 C80 C81 178.8(4) . . . . ?
C75 C81 C80 C78 -0.8(7) . . . . ?
C66 C61 C62 C63 1.3(7) . . . . ?
C51 C61 C62 C63 -179.8(4) . . . . ?
C93 C99 C97 C96 2.0(6) . . . . ?
C93 C99 C97 C98 -177.8(4) . . . . ?
N13 C96 C97 C99 175.3(4) . . . . ?
C95 C96 C97 C99 -4.9(6) . . . . ?
N13 C96 C97 C98 -5.0(6) . . . . ?
C95 C96 C97 C98 174.9(4) . . . . ?
O5 C53 C54 C55 -179.9(3) . . . . ?
C52 C53 C54 C55 0.3(6) . . . . ?
N7 C55 C54 C53 178.7(4) . . . . ?
C56 C55 C54 C53 -1.2(6) . . . . ?
C140 N20 C138 C137 -3.8(8) . . . . ?
C140 N20 C138 C139 176.7(5) . . . . ?
C142 C139 C138 N20 -178.1(4) . . . . ?
C141 C139 C138 N20 2.8(6) . . . . ?
C142 C139 C138 C137 2.5(6) . . . . ?
C141 C139 C138 C137 -176.6(4) . . . . ?
C96 N13 C100 C101 177.8(4) . . . . ?
C130 C131 C132 C127 0.9(6) . . . . ?
C130 C131 C132 C133 -178.6(4) . . . . ?
C161 C163 C162 159 -0.2(7) . . . . ?
C164 C163 C162 159 179.9(5) . . . . ?
C158 159 C162 C163 0.9(8) . . . . ?
O13 C129 C128 C127 -178.2(4) . . . . ?
C130 C129 C128 C127 2.2(6) . . . . ?
C146 C145 C444 C143 -0.4(8) . . . . ?
C148 C143 C444 C145 0.4(7) . . . . ?
C134 C143 C444 C145 179.7(4) . . . . ?
C40 C38 C37 C36 1.5(7) . . . . ?
C39 C38 C37 C36 179.1(4) . . . . ?
C35 C36 C37 C38 0.1(7) . . . . ?
C126 N19 C127 C128 -0.6(7) . . . . ?
C126 N19 C127 C132 -180.0(4) . . . . ?
C129 C128 C127 N19 -179.3(4) . . . . ?
C129 C128 C127 C132 0.1(6) . . . . ?
C131 C132 C127 N19 177.8(4) . . . . ?
C133 C132 C127 N19 -2.7(6) . . . . ?
C131 C132 C127 C128 -1.6(6) . . . . ?
C133 C132 C127 C128 177.9(4) . . . . ?
C25 C20 C21 C22 0.8(7) . . . . ?
C10 C20 C21 C22 -177.2(4) . . . . ?
C8 C7 C5 C3 -0.3(7) . . . . ?
C8 C7 C5 C6 178.9(4) . . . . ?
N2 C3 C5 C7 178.8(4) . . . . ?
C4 C3 C5 C7 -1.0(7) . . . . ?
N2 C3 C5 C6 -0.4(7) . . . . ?
C4 C3 C5 C6 179.8(4) . . . . ?
O13 C136 C137 C138 -179.6(4) . . . . ?
C135 C136 C137 C138 -0.2(6) . . . . ?
N20 C138 C137 C136 178.9(4) . . . . ?
C139 C138 C137 C136 -1.7(6) . . . . ?
C61 C62 C63 C64 -1.4(8) . . . . ?
C25 C24 C23 C22 0.6(7) . . . . ?
C62 C63 C64 C65 1.2(8) . . . . ?
C66 C65 C64 C63 -0.9(7) . . . . ?
C24 C23 C22 C21 -1.1(7) . . . . ?
C20 C21 C22 C23 0.4(8) . . . . ?
C80 C78 C77 C76 -0.5(8) . . . . ?
C79 C78 C77 C76 -179.0(5) . . . . ?
C75 C76 C77 C78 1.2(8) . . . . ?
N17 N18 C117 C119 24.0(7) . . . . ?
N17 N18 C117 C118 -157.4(5) . . . . ?
C44 N8 C43 C42 173.5(4) . . . . ?
C36 C35 C41 C40 1.0(8) . . . . ?
N6 C35 C41 C40 -179.7(5) . . . . ?
C118 C117 C119 C121 1.0(8) . . . . ?
N18 C117 C119 C121 179.5(5) . . . . ?
C3 N2 C2 C1 175.0(5) . . . . ?
C37 C38 C40 C41 -2.0(8) . . . . ?
C39 C38 C40 C41 -179.6(5) . . . . ?
C35 C41 C40 C38 0.8(9) . . . . ?
C85 N14 C84 C83 -90.8(7) . . . . ?
C16 N1 C18 C19 174.7(5) . . . . ?
C127 N19 C126 C125 173.7(4) . . . . ?
C121 C122 C120 C118 0.3(9) . . . . ?
C123 C122 C120 C118 -179.9(5) . . . . ?
C55 N7 C59 C60 170.0(5) . . . . ?
C120 C122 C121 C119 -0.9(9) . . . . ?
C123 C122 C121 C119 179.3(5) . . . . ?
C117 C119 C121 C122 0.2(9) . . . . ?
C119 C117 C118 C120 -1.5(8) . . . . ?
N18 C117 C118 C120 179.8(5) . . . . ?
C122 C120 C118 C117 0.8(9) . . . . ?
C138 N20 C140 C401 98.8(15) . . . . ?
C138 N20 C140 C400 151.3(12) . . . . ?
