#------------------------------------------------------------------------------
#$Date: 2017-06-14 05:34:14 +0300 (Wed, 14 Jun 2017) $
#$Revision: 197790 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/33/7043310.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_7043310
loop_
_publ_author_name
'Yu, Yue'
'Zhu, Jingran'
'liu, jiancong'
'Yan, Yan'
'Song, Xiaowei'
_publ_section_title
;
 Synthesis and characterization of two layered aluminophosphates
 [R-C8H12N]8[H2O]2·[Al8P12O48H4] and
 [S-C8H12N]8[H2O]2·[Al8P12O48H4] with mirror symmetric feature and
 their proton conductivity
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01643C
_journal_year                    2017
_chemical_absolute_configuration unk
_chemical_compound_source
'Aluminum triisopropoxide, Orthophosphoric acid, Water, (S)-α-Methylbenzylamine'
_chemical_formula_moiety         '8(C8 H12 N1 1+), 2(H2O1), Al8 P12 O48 H4 8-'
_chemical_formula_sum            'C64 H104 Al8 N8 O50 P12'
_chemical_formula_weight         2373.03
_chemical_name_systematic        S-AlPO-CJ72
_chemical_temperature_decomposition 190
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-15 deposited with the CCDC.
2017-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                95.236(2)
_cell_angle_beta                 90.943(2)
_cell_angle_gamma                105.370(2)
_cell_formula_units_Z            1
_cell_length_a                   9.8858(8)
_cell_length_b                   15.9533(14)
_cell_length_c                   16.7037(14)
_cell_measurement_reflns_used    2266
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.80
_cell_measurement_theta_min      2.45
_cell_volume                     2527.3(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.1063
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18861
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.369
_exptl_absorpt_correction_T_max  0.9365
_exptl_absorpt_correction_T_min  0.9232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1228
_exptl_crystal_recrystallization_method 'Solvothermal Synthesis'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1199
_refine_ls_number_reflns         15406
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0444P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1220
_reflns_number_gt                10994
_reflns_number_total             15406
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt01643c2.cif
_cod_data_source_block           y
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been '190
Decomposition'. The value '190 Decomposition' was changed to '190'.

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

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

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7043310
loop_
_symmetry_equiv_pos_as_xyz
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Al1 Al 0.39072(18) 0.24540(11) 0.14898(10) 0.0186(4) Uani 1 1 d .
Al2 Al 0.63173(18) 0.31208(11) -0.09403(10) 0.0187(4) Uani 1 1 d .
Al3 Al 0.43282(18) 0.30747(12) 0.65020(10) 0.0201(4) Uani 1 1 d .
Al4 Al 0.60115(18) 0.24571(12) 0.39331(10) 0.0212(4) Uani 1 1 d .
Al5 Al 0.15314(18) 0.27721(12) -0.15554(10) 0.0206(4) Uani 1 1 d .
Al6 Al 0.12966(18) 0.26378(12) 0.35354(10) 0.0202(4) Uani 1 1 d .
Al7 Al 0.88050(19) 0.27884(12) 0.60154(11) 0.0217(4) Uani 1 1 d .
Al8 Al 0.88254(18) 0.28016(12) 0.10101(11) 0.0212(4) Uani 1 1 d .
P1 P 0.43445(16) 0.39945(10) -0.18049(9) 0.0197(3) Uani 1 1 d .
P2 P 0.18129(16) 0.28759(10) 0.03221(9) 0.0196(3) Uani 1 1 d .
P3 P 0.58992(16) 0.18619(10) 0.03892(9) 0.0195(3) Uani 1 1 d .
P4 P 0.82470(16) 0.22764(11) 0.27706(9) 0.0225(3) Uani 1 1 d .
P5 P 0.31731(16) 0.14901(10) 0.30151(9) 0.0199(3) Uani 1 1 d .
P6 P 0.16928(16) 0.26589(10) 0.53934(9) 0.0208(3) Uani 1 1 d .
P7 P 0.67971(16) 0.37354(10) 0.54673(9) 0.0207(3) Uani 1 1 d .
P8 P 0.87296(16) 0.32171(11) 0.78910(9) 0.0229(4) Uani 1 1 d .
P9 P 0.26318(18) 0.14120(11) 0.72837(9) 0.0247(4) Uani 1 1 d .
P10 P 0.34081(17) 0.40391(10) 0.25596(9) 0.0231(4) Uani 1 1 d .
P11 P 0.67087(18) 0.11350(11) 0.50828(10) 0.0261(4) Uani 1 1 d .
P12 P 0.80562(17) 0.44772(11) 0.04533(10) 0.0247(4) Uani 1 1 d .
O1 O 0.7355(4) 0.2822(3) 0.8320(2) 0.0250(10) Uani 1 1 d .
O2 O 0.9880(4) 0.2885(3) 0.8286(3) 0.0359(12) Uani 1 1 d .
O3 O 0.8469(5) 0.2775(3) 0.7033(2) 0.0337(11) Uani 1 1 d .
O4 O 0.1797(5) 0.1891(3) 0.7835(3) 0.0348(11) Uani 1 1 d .
O5 O 0.3756(5) 0.2074(3) 0.6884(3) 0.0306(11) Uani 1 1 d .
O6 O 0.0571(4) 0.2942(3) 0.5879(3) 0.0292(10) Uani 1 1 d .
O7 O 0.3120(4) 0.3196(3) 0.5787(2) 0.0261(10) Uani 1 1 d .
O8 O 0.1677(5) 0.2971(3) 0.4553(2) 0.0298(11) Uani 1 1 d .
O9 O 0.1770(4) 0.1680(3) 0.3251(3) 0.0265(10) Uani 1 1 d .
O10 O 0.2259(5) 0.3472(3) 0.3029(3) 0.0343(11) Uani 1 1 d .
O11 O 0.4137(4) 0.3457(3) 0.2037(2) 0.0270(10) Uani 1 1 d .
O12 O 0.3405(5) 0.1638(3) 0.2126(2) 0.0269(10) Uani 1 1 d .
O13 O 0.4315(4) 0.2191(3) 0.3524(3) 0.0330(11) Uani 1 1 d .
O14 O 0.6260(4) 0.3400(3) 0.4601(2) 0.0291(10) Uani 1 1 d .
O15 O 0.6293(5) 0.1594(3) 0.4396(3) 0.0373(12) Uani 1 1 d .
O16 O 0.5879(4) 0.3115(3) 0.6024(3) 0.0286(10) Uani 1 1 d .
O17 O 0.8284(4) 0.3612(3) 0.5585(3) 0.0280(10) Uani 1 1 d .
O18 O 0.7951(5) 0.1761(3) 0.5564(3) 0.0357(12) Uani 1 1 d .
O19 O 0.9524(4) 0.2467(3) 0.3362(3) 0.0306(11) Uani 1 1 d .
O20 O 0.8735(5) 0.2767(3) 0.2038(2) 0.0343(11) Uani 1 1 d .
O21 O 0.7191(4) 0.2725(3) 0.3169(2) 0.0249(10) Uani 1 1 d .
O22 O 0.5507(4) 0.2445(3) 0.1091(2) 0.0267(10) Uani 1 1 d .
O23 O 0.2669(4) 0.2339(3) 0.0709(3) 0.0280(10) Uani 1 1 d .
O24 O 0.0373(4) 0.2642(3) 0.0680(3) 0.0336(11) Uani 1 1 d .
O25 O 0.1660(5) 0.2532(3) -0.0565(2) 0.0283(10) Uani 1 1 d .
O26 O 0.2744(4) 0.3746(3) -0.1716(3) 0.0307(10) Uani 1 1 d .
O27 O 0.4864(4) 0.3301(3) -0.1403(3) 0.0273(10) Uani 1 1 d .
O28 O 0.4618(5) 0.3895(3) -0.2708(2) 0.0295(11) Uani 1 1 d .
O29 O 0.5628(5) 0.2222(3) -0.0408(2) 0.0268(10) Uani 1 1 d .
O30 O 0.7244(5) 0.4030(3) -0.0324(3) 0.0334(11) Uani 1 1 d .
O31 O 0.7496(4) 0.1984(3) 0.0491(2) 0.0259(10) Uani 1 1 d .
O32 O 0.8702(5) 0.3826(3) 0.0826(3) 0.0378(12) Uani 1 1 d .
O33 O 0.9090(5) 0.4184(3) 0.7936(3) 0.0396(12) Uani 1 1 d .
O34 O 0.3262(5) 0.0827(3) 0.7719(3) 0.0360(12) Uani 1 1 d .
O35 O 0.1533(5) 0.1689(3) 0.5359(2) 0.0287(10) Uani 1 1 d .
O36 O 0.4466(5) 0.4692(3) 0.3095(3) 0.0329(11) Uani 1 1 d .
O37 O 0.3198(5) 0.0581(3) 0.3148(3) 0.0307(11) Uani 1 1 d .
O38 O 0.6734(5) 0.4658(3) 0.5644(3) 0.0316(11) Uani 1 1 d .
O39 O 0.5507(5) 0.0802(3) 0.5598(3) 0.0430(13) Uani 1 1 d .
O40 O 0.7613(5) 0.1319(3) 0.2573(3) 0.0374(12) Uani 1 1 d .
O41 O 0.7162(5) 0.4852(3) 0.1017(3) 0.0369(12) Uani 1 1 d .
O42 O 0.2493(5) 0.3842(3) 0.0449(3) 0.0296(10) Uani 1 1 d .
O43 O 0.5064(5) 0.4899(3) -0.1462(3) 0.0312(11) Uani 1 1 d .
O44 O 0.5058(5) 0.0928(3) 0.0376(3) 0.0308(11) Uani 1 1 d .
O45 O 0.1575(5) 0.0860(3) 0.6607(3) 0.0395(13) Uani 1 1 d .
O46 O 0.2642(5) 0.4498(3) 0.1983(3) 0.0372(12) Uani 1 1 d .
O47 O 0.7202(6) 0.0326(3) 0.4736(3) 0.0492(14) Uani 1 1 d .
O48 O 0.9279(5) 0.5250(3) 0.0241(3) 0.0426(13) Uani 1 1 d .
C1 C 0.5791(5) 0.9177(3) 0.6943(4) 0.053(2) Uani 1 1 d G
H1 H 0.4935 0.9306 0.7018 0.064 Uiso 1 1 calc R
C2 C 0.5823(7) 0.8351(3) 0.6613(4) 0.086(4) Uani 1 1 d G
H2 H 0.4988 0.7927 0.6467 0.104 Uiso 1 1 calc R
C3 C 0.7102(9) 0.8159(3) 0.6501(4) 0.084(3) Uani 1 1 d G
H3 H 0.7123 0.7606 0.6280 0.101 Uiso 1 1 calc R
C4 C 0.8349(7) 0.8792(5) 0.6718(5) 0.095(4) Uani 1 1 d G
H4 H 0.9205 0.8663 0.6643 0.114 Uiso 1 1 calc R
C5 C 0.8317(5) 0.9619(4) 0.7048(4) 0.073(3) Uani 1 1 d G
H5 H 0.9152 1.0043 0.7194 0.088 Uiso 1 1 calc R
C6 C 0.7038(6) 0.9811(3) 0.7160(3) 0.0373(17) Uani 1 1 d G
C7 C 0.7056(9) 1.0693(5) 0.7597(5) 0.051(2) Uani 1 1 d .
H7 H 0.7998 1.1087 0.7571 0.061 Uiso 1 1 calc R
C8 C 0.6731(15) 1.0598(7) 0.8486(5) 0.118(6) Uani 1 1 d .
H8A H 0.6650 1.1145 0.8743 0.177 Uiso 1 1 calc R
H8B H 0.7477 1.0431 0.8750 0.177 Uiso 1 1 calc R
H8C H 0.5864 1.0157 0.8521 0.177 Uiso 1 1 calc R
C9 C 0.1810(5) 0.8141(3) 0.4030(3) 0.054(2) Uani 1 1 d G
H9 H 0.0896 0.8138 0.3886 0.065 Uiso 1 1 calc R
C10 C 0.2382(7) 0.7490(3) 0.3691(3) 0.071(3) Uani 1 1 d G
H10 H 0.1851 0.7052 0.3320 0.085 Uiso 1 1 calc R
C11 C 0.3748(7) 0.7495(3) 0.3907(4) 0.063(3) Uani 1 1 d G
H11 H 0.4130 0.7059 0.3681 0.076 Uiso 1 1 calc R
C12 C 0.4541(5) 0.8149(4) 0.4463(4) 0.059(2) Uani 1 1 d G
H12 H 0.5455 0.8152 0.4607 0.071 Uiso 1 1 calc R
C13 C 0.3969(5) 0.8800(3) 0.4802(3) 0.044(2) Uani 1 1 d G
H13 H 0.4500 0.9238 0.5174 0.053 Uiso 1 1 calc R
C14 C 0.2603(5) 0.8796(3) 0.4586(3) 0.0367(17) Uani 1 1 d G
C15 C 0.2005(7) 0.9511(4) 0.4978(4) 0.0339(16) Uani 1 1 d .
H15 H 0.2091 0.9499 0.5562 0.041 Uiso 1 1 calc R
C16 C 0.0482(8) 0.9426(6) 0.4764(6) 0.066(3) Uani 1 1 d .
H16A H 0.0181 0.9877 0.5072 0.100 Uiso 1 1 calc R
H16B H -0.0079 0.8864 0.4884 0.100 Uiso 1 1 calc R
H16C H 0.0374 0.9481 0.4201 0.100 Uiso 1 1 calc R
C17 C 0.2851(6) 0.8381(4) 0.1832(3) 0.065(3) Uani 1 1 d G
H17 H 0.2887 0.8580 0.2375 0.078 Uiso 1 1 calc R
C18 C 0.1669(5) 0.7760(4) 0.1493(5) 0.104(5) Uani 1 1 d G
H18 H 0.0913 0.7543 0.1808 0.124 Uiso 1 1 calc R
C19 C 0.1615(6) 0.7462(4) 0.0681(5) 0.114(6) Uani 1 1 d G
H19 H 0.0824 0.7046 0.0454 0.137 Uiso 1 1 calc R
C20 C 0.2744(8) 0.7786(4) 0.0209(3) 0.098(5) Uani 1 1 d G
H20 H 0.2708 0.7587 -0.0334 0.117 Uiso 1 1 calc R
C21 C 0.3926(6) 0.8408(4) 0.0548(3) 0.065(3) Uani 1 1 d G
H21 H 0.4681 0.8625 0.0232 0.078 Uiso 1 1 calc R
C22 C 0.3980(5) 0.8705(3) 0.1360(3) 0.0403(18) Uani 1 1 d G
C23 C 0.5307(8) 0.9338(4) 0.1738(5) 0.0383(17) Uani 1 1 d .
H23 H 0.6059 0.9360 0.1359 0.046 Uiso 1 1 calc R
C24 C 0.5769(11) 0.9077(5) 0.2516(7) 0.085(4) Uani 1 1 d .
H24A H 0.5121 0.9146 0.2922 0.127 Uiso 1 1 calc R
H24B H 0.6689 0.9440 0.2680 0.127 Uiso 1 1 calc R
H24C H 0.5794 0.8477 0.2444 0.127 Uiso 1 1 calc R
C25 C 0.1324(4) -0.0194(3) 0.0698(3) 0.046(2) Uani 1 1 d G
H25 H 0.2114 -0.0399 0.0620 0.056 Uiso 1 1 calc R
C26 C 0.0713(6) -0.0216(3) 0.1442(2) 0.057(2) Uani 1 1 d G
H26 H 0.1094 -0.0436 0.1862 0.068 Uiso 1 1 calc R
C27 C -0.0468(6) 0.0091(4) 0.1557(3) 0.067(3) Uani 1 1 d G
H27 H -0.0876 0.0077 0.2055 0.080 Uiso 1 1 calc R
C28 C -0.1037(5) 0.0421(3) 0.0929(4) 0.074(3) Uani 1 1 d G
H28 H -0.1826 0.0626 0.1006 0.089 Uiso 1 1 calc R
C29 C -0.0426(5) 0.0443(3) 0.0185(3) 0.051(2) Uani 1 1 d G
H29 H -0.0806 0.0663 -0.0236 0.061 Uiso 1 1 calc R
C30 C 0.0755(5) 0.0135(3) 0.0069(2) 0.0331(16) Uani 1 1 d G
C31 C 0.1415(8) 0.0176(5) -0.0735(4) 0.0412(19) Uani 1 1 d .
H31 H 0.0781 0.0336 -0.1115 0.049 Uiso 1 1 calc R
C32 C 0.1686(11) -0.0672(5) -0.1081(5) 0.077(3) Uani 1 1 d .
H32A H 0.1851 -0.0649 -0.1644 0.116 Uiso 1 1 calc R
H32B H 0.0883 -0.1149 -0.1009 0.116 Uiso 1 1 calc R
H32C H 0.2495 -0.0756 -0.0808 0.116 Uiso 1 1 calc R
C33 C 0.2055(4) 0.5136(3) 0.6113(3) 0.047(2) Uani 1 1 d G
H33 H 0.1322 0.4818 0.5761 0.057 Uiso 1 1 calc R
C34 C 0.1854(5) 0.5221(3) 0.6935(3) 0.055(2) Uani 1 1 d G
H34 H 0.0985 0.4960 0.7133 0.066 Uiso 1 1 calc R
C35 C 0.2950(6) 0.5697(4) 0.7460(2) 0.056(2) Uani 1 1 d G
H35 H 0.2815 0.5753 0.8010 0.067 Uiso 1 1 calc R
C36 C 0.4247(5) 0.6087(3) 0.7164(3) 0.056(2) Uani 1 1 d G
H36 H 0.4981 0.6405 0.7516 0.067 Uiso 1 1 calc R
C37 C 0.4449(4) 0.6002(3) 0.6342(3) 0.049(2) Uani 1 1 d G
H37 H 0.5317 0.6263 0.6144 0.059 Uiso 1 1 calc R
C38 C 0.3353(5) 0.5527(3) 0.5817(2) 0.0313(16) Uani 1 1 d G
C39 C 0.3597(8) 0.5449(4) 0.4923(4) 0.0347(16) Uani 1 1 d .
H39 H 0.4280 0.5986 0.4803 0.042 Uiso 1 1 calc R
C40 C 0.2308(8) 0.5324(5) 0.4382(5) 0.050(2) Uani 1 1 d .
H40A H 0.2584 0.5410 0.3840 0.074 Uiso 1 1 calc R
H40B H 0.1806 0.5740 0.4563 0.074 Uiso 1 1 calc R
H40C H 0.1713 0.4743 0.4397 0.074 Uiso 1 1 calc R
C41 C 0.8214(6) 0.6485(3) 0.2659(2) 0.053(2) Uani 1 1 d G
H41 H 0.8411 0.6285 0.2145 0.064 Uiso 1 1 calc R
C42 C 0.8046(6) 0.7322(3) 0.2809(3) 0.063(3) Uani 1 1 d G
H42 H 0.8130 0.7683 0.2396 0.075 Uiso 1 1 calc R
C43 C 0.7751(6) 0.7619(3) 0.3578(4) 0.071(3) Uani 1 1 d G
H43 H 0.7639 0.8179 0.3678 0.086 Uiso 1 1 calc R
C44 C 0.7626(6) 0.7080(4) 0.4196(3) 0.074(3) Uani 1 1 d G
H44 H 0.7429 0.7279 0.4710 0.088 Uiso 1 1 calc R
C45 C 0.7794(6) 0.6243(4) 0.4045(3) 0.057(2) Uani 1 1 d G
H45 H 0.7710 0.5882 0.4459 0.068 Uiso 1 1 calc R
C46 C 0.8088(6) 0.5945(3) 0.3277(3) 0.0397(18) Uani 1 1 d G
C47 C 0.8282(7) 0.5038(4) 0.3130(4) 0.0361(17) Uani 1 1 d .
H47 H 0.8263 0.4793 0.3648 0.043 Uiso 1 1 calc R
C48 C 0.9679(8) 0.5017(5) 0.2738(5) 0.055(2) Uani 1 1 d .
H48A H 0.9746 0.4426 0.2666 0.082 Uiso 1 1 calc R
H48B H 1.0451 0.5367 0.3079 0.082 Uiso 1 1 calc R
H48C H 0.9707 0.5245 0.2224 0.082 Uiso 1 1 calc R
C49 C 1.0601(6) 0.7161(4) 0.7547(2) 0.066(3) Uani 1 1 d G
H49 H 1.0689 0.7256 0.8106 0.079 Uiso 1 1 calc R
C50 C 1.1687(5) 0.7576(4) 0.7085(4) 0.077(3) Uani 1 1 d G
H50 H 1.2502 0.7948 0.7333 0.093 Uiso 1 1 calc R
C51 C 1.1555(6) 0.7435(4) 0.6250(4) 0.083(3) Uani 1 1 d G
H51 H 1.2281 0.7712 0.5941 0.099 Uiso 1 1 calc R
C52 C 1.0336(7) 0.6879(4) 0.5878(2) 0.068(3) Uani 1 1 d G
H52 H 1.0248 0.6784 0.5320 0.081 Uiso 1 1 calc R
C53 C 0.9250(5) 0.6464(3) 0.6341(3) 0.054(2) Uani 1 1 d G
H53 H 0.8435 0.6092 0.6092 0.065 Uiso 1 1 calc R
C54 C 0.9382(5) 0.6605(3) 0.7175(3) 0.0348(16) Uani 1 1 d G
C55 C 0.8163(8) 0.6182(4) 0.7678(4) 0.0370(17) Uani 1 1 d .
H55 H 0.7436 0.6491 0.7628 0.044 Uiso 1 1 calc R
C56 C 0.8541(9) 0.6215(5) 0.8562(5) 0.058(2) Uani 1 1 d .
H56A H 0.9351 0.5998 0.8624 0.086 Uiso 1 1 calc R
H56B H 0.7767 0.5860 0.8822 0.086 Uiso 1 1 calc R
H56C H 0.8746 0.6807 0.8802 0.086 Uiso 1 1 calc R
C57 C 0.6965(6) 0.7275(4) 0.0422(3) 0.067(3) Uani 1 1 d G
H57 H 0.7192 0.7113 0.0917 0.081 Uiso 1 1 calc R
C58 C 0.7870(5) 0.7974(4) 0.0099(4) 0.082(3) Uani 1 1 d G
H58 H 0.8702 0.8280 0.0378 0.099 Uiso 1 1 calc R
C59 C 0.7532(7) 0.8217(3) -0.0641(4) 0.087(4) Uani 1 1 d G
H59 H 0.8137 0.8685 -0.0857 0.104 Uiso 1 1 calc R
C60 C 0.6288(8) 0.7760(4) -0.1059(3) 0.080(3) Uani 1 1 d G
H60 H 0.6062 0.7922 -0.1554 0.096 Uiso 1 1 calc R
C61 C 0.5383(5) 0.7061(4) -0.0736(3) 0.049(2) Uani 1 1 d G
H61 H 0.4552 0.6755 -0.1015 0.059 Uiso 1 1 calc R
C62 C 0.5722(5) 0.6818(3) 0.0004(3) 0.0366(17) Uani 1 1 d G
C63 C 0.4654(8) 0.6098(4) 0.0375(5) 0.0402(18) Uani 1 1 d .
H63 H 0.3734 0.6061 0.0125 0.048 Uiso 1 1 calc R
C64 C 0.4535(12) 0.6267(6) 0.1271(5) 0.079(3) Uani 1 1 d .
H64A H 0.3761 0.5829 0.1447 0.118 Uiso 1 1 calc R
H64B H 0.4381 0.6833 0.1393 0.118 Uiso 1 1 calc R
H64C H 0.5387 0.6246 0.1542 0.118 Uiso 1 1 calc R
N1 N 0.6028(6) 1.1096(3) 0.7230(3) 0.0346(14) Uani 1 1 d .
H1A H 0.6013 1.0993 0.6697 0.052 Uiso 1 1 calc R
H1B H 0.6280 1.1670 0.7369 0.052 Uiso 1 1 calc R
H1C H 0.5178 1.0866 0.7406 0.052 Uiso 1 1 calc R
N2 N 0.2874(6) 1.0386(3) 0.4782(3) 0.0339(13) Uani 1 1 d .
H2A H 0.2990 1.0373 0.4254 0.051 Uiso 1 1 calc R
H2B H 0.3709 1.0511 0.5040 0.051 Uiso 1 1 calc R
H2C H 0.2440 1.0793 0.4935 0.051 Uiso 1 1 calc R
N3 N 0.5105(6) 1.0242(3) 0.1885(3) 0.0298(13) Uani 1 1 d .
H3A H 0.5008 1.0447 0.1416 0.045 Uiso 1 1 calc R
H3B H 0.5849 1.0593 0.2162 0.045 Uiso 1 1 calc R
H3C H 0.4339 1.0220 0.2164 0.045 Uiso 1 1 calc R
N4 N 0.2772(5) 0.0865(3) -0.0680(3) 0.0292(13) Uani 1 1 d .
H4A H 0.2630 0.1375 -0.0495 0.044 Uiso 1 1 calc R
H4B H 0.3128 0.0907 -0.1165 0.044 Uiso 1 1 calc R
H4C H 0.3371 0.0727 -0.0345 0.044 Uiso 1 1 calc R
N5 N 0.4237(6) 0.4697(3) 0.4725(3) 0.0306(13) Uani 1 1 d .
H5A H 0.3631 0.4200 0.4827 0.046 Uiso 1 1 calc R
H5B H 0.5022 0.4781 0.5026 0.046 Uiso 1 1 calc R
H5C H 0.4435 0.4669 0.4207 0.046 Uiso 1 1 calc R
N6 N 0.7092(5) 0.4466(3) 0.2595(3) 0.0299(13) Uani 1 1 d .
H6A H 0.6281 0.4542 0.2767 0.045 Uiso 1 1 calc R
H6B H 0.7089 0.3909 0.2608 0.045 Uiso 1 1 calc R
H6C H 0.7202 0.4609 0.2092 0.045 Uiso 1 1 calc R
N7 N 0.7525(6) 0.5235(4) 0.7383(4) 0.0398(15) Uani 1 1 d .
H7A H 0.7307 0.5188 0.6858 0.060 Uiso 1 1 calc R
H7B H 0.6752 0.5027 0.7647 0.060 Uiso 1 1 calc R
H7C H 0.8140 0.4930 0.7468 0.060 Uiso 1 1 calc R
N8 N 0.4939(6) 0.5233(3) 0.0180(3) 0.0307(13) Uani 1 1 d .
H8D H 0.5698 0.5212 0.0463 0.046 Uiso 1 1 calc R
H8E H 0.5083 0.5158 -0.0343 0.046 Uiso 1 1 calc R
H8F H 0.4205 0.4812 0.0304 0.046 Uiso 1 1 calc R
O1W O 0.8884(6) 0.0449(4) 0.3555(4) 0.0634(17) Uani 1 1 d .
O2W O 0.1151(6) 0.4940(4) 0.9272(4) 0.084(2) Uani 1 1 d .
H1P H 0.1371 0.1208 0.6122 0.126 Uiso 1 1 d R
H2P H 0.2467 0.4400 0.1421 0.126 Uiso 1 1 d R
H3P H 0.7632 0.0603 0.4229 0.126 Uiso 1 1 d R
H4P H 1.0007 0.5062 -0.0075 0.126 Uiso 1 1 d R
H1W1 H 0.8600 0.0806 0.3141 0.126 Uiso 1 1 d R
H2W1 H 0.9933 0.0576 0.3511 0.126 Uiso 1 1 d R
H1W2 H 0.0932 0.4623 0.8718 0.126 Uiso 1 1 d R
H2W2 H 0.2128 0.4904 0.9410 0.126 Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 '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
O11 Al1 O22 106.9(2) . .
O11 Al1 O12 109.1(2) . .
O22 Al1 O12 110.3(2) . .
O11 Al1 O23 109.5(2) . .
O22 Al1 O23 109.1(2) . .
O12 Al1 O23 111.7(2) . .
O27 Al2 O30 111.7(2) . .
O27 Al2 O1 108.3(2) . 1_554
O30 Al2 O1 111.4(2) . 1_554
O27 Al2 O29 104.0(2) . .
O30 Al2 O29 112.7(2) . .
O1 Al2 O29 108.6(2) 1_554 .
O16 Al3 O5 108.8(2) . .
O16 Al3 O7 107.3(2) . .
O5 Al3 O7 110.6(2) . .
O16 Al3 O28 109.6(2) . 1_556
O5 Al3 O28 108.8(2) . 1_556
O7 Al3 O28 111.8(2) . 1_556
O15 Al4 O13 110.1(2) . .
O15 Al4 O21 110.5(2) . .
O13 Al4 O21 109.1(2) . .
O15 Al4 O14 112.2(2) . .
O13 Al4 O14 108.2(2) . .
O21 Al4 O14 106.6(2) . .
O2 Al5 O26 108.7(2) 1_454 .
O2 Al5 O4 111.3(2) 1_454 1_554
O26 Al5 O4 111.9(2) . 1_554
O2 Al5 O25 107.2(2) 1_454 .
O26 Al5 O25 111.2(2) . .
O4 Al5 O25 106.6(2) 1_554 .
O19 Al6 O10 112.0(2) 1_455 .
O19 Al6 O8 107.9(2) 1_455 .
O10 Al6 O8 106.0(2) . .
O19 Al6 O9 109.7(2) 1_455 .
O10 Al6 O9 109.8(2) . .
O8 Al6 O9 111.5(2) . .
O6 Al7 O18 107.4(2) 1_655 .
O6 Al7 O3 110.1(2) 1_655 .
O18 Al7 O3 106.3(2) . .
O6 Al7 O17 108.1(2) 1_655 .
O18 Al7 O17 112.3(2) . .
O3 Al7 O17 112.6(2) . .
O24 Al8 O32 110.3(2) 1_655 .
O24 Al8 O20 111.1(2) 1_655 .
O32 Al8 O20 106.1(2) . .
O24 Al8 O31 106.4(2) 1_655 .
O32 Al8 O31 111.3(2) . .
O20 Al8 O31 111.8(2) . .
O43 P1 O27 112.6(2) . .
O43 P1 O28 109.2(2) . .
O27 P1 O28 108.0(3) . .
O43 P1 O26 113.7(3) . .
O27 P1 O26 105.4(2) . .
O28 P1 O26 107.7(3) . .
O42 P2 O24 111.4(3) . .
O42 P2 O25 112.2(2) . .
O24 P2 O25 108.7(3) . .
O42 P2 O23 112.8(2) . .
O24 P2 O23 106.6(3) . .
O25 P2 O23 104.7(3) . .
O44 P3 O31 113.3(3) . .
O44 P3 O29 109.7(2) . .
O31 P3 O29 107.4(2) . .
O44 P3 O22 111.7(3) . .
O31 P3 O22 106.2(2) . .
O29 P3 O22 108.3(2) . .
O40 P4 O20 113.9(3) . .
O40 P4 O19 111.9(3) . .
O20 P4 O19 106.9(2) . .
O40 P4 O21 111.6(3) . .
O20 P4 O21 105.5(3) . .
O19 P4 O21 106.6(2) . .
O37 P5 O12 109.9(2) . .
O37 P5 O13 112.8(3) . .
O12 P5 O13 107.7(2) . .
O37 P5 O9 112.2(2) . .
O12 P5 O9 108.8(3) . .
O13 P5 O9 105.2(2) . .
O35 P6 O6 112.7(3) . .
O35 P6 O8 112.1(2) . .
O6 P6 O8 108.8(3) . .
O35 P6 O7 112.0(2) . .
O6 P6 O7 106.3(2) . .
O8 P6 O7 104.4(2) . .
O38 P7 O14 109.8(3) . .
O38 P7 O16 112.5(3) . .
O14 P7 O16 107.2(2) . .
O38 P7 O17 113.7(2) . .
O14 P7 O17 108.7(3) . .
O16 P7 O17 104.6(2) . .
O33 P8 O3 113.5(3) . .
O33 P8 O2 112.4(3) . .
O3 P8 O2 107.0(3) . .
O33 P8 O1 112.6(3) . .
O3 P8 O1 104.6(2) . .
O2 P8 O1 106.2(2) . .
O34 P9 O5 111.0(3) . .
O34 P9 O4 112.2(3) . .
O5 P9 O4 109.7(3) . .
O34 P9 O45 109.6(3) . .
O5 P9 O45 107.6(3) . .
O4 P9 O45 106.5(3) . .
O36 P10 O10 112.3(3) . .
O36 P10 O11 109.8(3) . .
O10 P10 O11 109.9(3) . .
O36 P10 O46 110.9(3) . .
O10 P10 O46 106.0(3) . .
O11 P10 O46 107.8(3) . .
O39 P11 O15 111.9(3) . .
O39 P11 O18 112.1(3) . .
O15 P11 O18 108.7(3) . .
O39 P11 O47 106.9(3) . .
O15 P11 O47 109.8(3) . .
O18 P11 O47 107.4(3) . .
O41 P12 O32 113.0(3) . .
O41 P12 O30 112.0(3) . .
O32 P12 O30 108.5(3) . .
O41 P12 O48 107.0(3) . .
O32 P12 O48 107.6(3) . .
O30 P12 O48 108.6(3) . .
P8 O1 Al2 139.9(3) . 1_556
P8 O2 Al5 156.6(3) . 1_656
P8 O3 Al7 149.9(3) . .
P9 O4 Al5 155.2(3) . 1_556
P9 O5 Al3 150.1(3) . .
P6 O6 Al7 146.5(3) . 1_455
P6 O7 Al3 137.8(3) . .
P6 O8 Al6 144.7(3) . .
P5 O9 Al6 133.3(3) . .
P10 O10 Al6 163.0(4) . .
P10 O11 Al1 144.8(3) . .
P5 O12 Al1 142.3(3) . .
P5 O13 Al4 145.1(3) . .
P7 O14 Al4 139.4(3) . .
P11 O15 Al4 156.3(3) . .
P7 O16 Al3 135.1(3) . .
P7 O17 Al7 129.6(3) . .
P11 O18 Al7 151.2(3) . .
P4 O19 Al6 149.8(3) . 1_655
P4 O20 Al8 150.9(3) . .
P4 O21 Al4 133.1(3) . .
P3 O22 Al1 131.6(3) . .
P2 O23 Al1 139.5(3) . .
P2 O24 Al8 157.0(3) . 1_455
P2 O25 Al5 146.8(3) . .
P1 O26 Al5 132.8(3) . .
P1 O27 Al2 142.8(3) . .
P1 O28 Al3 138.6(3) . 1_554
P3 O29 Al2 139.7(3) . .
P12 O30 Al2 152.9(3) . .
P3 O31 Al8 132.2(3) . .
P12 O32 Al8 155.4(3) . .
C2 C1 C6 120.0 . .
C3 C2 C1 120.0 . .
C4 C3 C2 120.0 . .
C3 C4 C5 120.0 . .
C4 C5 C6 120.0 . .
C5 C6 C1 120.0 . .
C5 C6 C7 117.9(5) . .
C1 C6 C7 121.9(5) . .
N1 C7 C6 112.4(6) . .
N1 C7 C8 108.9(8) . .
C6 C7 C8 110.2(7) . .
C10 C9 C14 120.0 . .
C9 C10 C11 120.0 . .
C12 C11 C10 120.0 . .
C11 C12 C13 120.0 . .
C14 C13 C12 120.0 . .
C13 C14 C9 120.0 . .
C13 C14 C15 118.6(4) . .
C9 C14 C15 121.4(4) . .
N2 C15 C16 109.1(6) . .
N2 C15 C14 109.6(5) . .
C16 C15 C14 115.6(6) . .
C18 C17 C22 120.0 . .
C19 C18 C17 120.0 . .
C20 C19 C18 120.0 . .
C19 C20 C21 120.0 . .
C22 C21 C20 120.0 . .
C21 C22 C17 120.0 . .
C21 C22 C23 119.7(5) . .
C17 C22 C23 120.2(5) . .
C24 C23 N3 108.8(6) . .
C24 C23 C22 113.2(6) . .
N3 C23 C22 110.3(5) . .
C26 C25 C30 120.0 . .
C27 C26 C25 120.0 . .
C26 C27 C28 120.0 . .
C27 C28 C29 120.0 . .
C28 C29 C30 120.0 . .
C29 C30 C25 120.0 . .
C29 C30 C31 119.3(5) . .
C25 C30 C31 120.7(5) . .
N4 C31 C30 110.2(5) . .
N4 C31 C32 108.0(6) . .
C30 C31 C32 114.4(6) . .
C34 C33 C38 120.0 . .
C33 C34 C35 120.0 . .
C36 C35 C34 120.0 . .
C35 C36 C37 120.0 . .
C36 C37 C38 120.0 . .
C37 C38 C33 120.0 . .
C37 C38 C39 119.0(4) . .
C33 C38 C39 121.0(4) . .
C40 C39 N5 109.0(5) . .
C40 C39 C38 115.2(6) . .
N5 C39 C38 108.9(5) . .
C42 C41 C46 120.0 . .
C41 C42 C43 120.0 . .
C42 C43 C44 120.0 . .
C43 C44 C45 120.0 . .
C46 C45 C44 120.0 . .
C45 C46 C41 120.0 . .
C45 C46 C47 119.1(4) . .
C41 C46 C47 120.9(4) . .
N6 C47 C46 109.8(5) . .
N6 C47 C48 108.4(5) . .
C46 C47 C48 113.4(6) . .
C50 C49 C54 120.0 . .
C49 C50 C51 120.0 . .
C50 C51 C52 120.0 . .
C53 C52 C51 120.0 . .
C52 C53 C54 120.0 . .
C53 C54 C49 120.0 . .
C53 C54 C55 119.8(4) . .
C49 C54 C55 120.2(4) . .
N7 C55 C56 106.9(6) . .
N7 C55 C54 111.9(5) . .
C56 C55 C54 114.3(6) . .
C58 C57 C62 120.0 . .
C59 C58 C57 120.0 . .
C58 C59 C60 120.0 . .
C61 C60 C59 120.0 . .
C60 C61 C62 120.0 . .
C61 C62 C57 120.0 . .
C61 C62 C63 118.8(4) . .
C57 C62 C63 121.0(4) . .
N8 C63 C64 109.9(6) . .
N8 C63 C62 111.2(6) . .
C64 C63 C62 114.4(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O11 1.727(4) .
Al1 O22 1.730(4) .
Al1 O12 1.732(4) .
Al1 O23 1.738(4) .
Al2 O27 1.723(4) .
Al2 O30 1.730(4) .
Al2 O1 1.732(4) 1_554
Al2 O29 1.744(4) .
Al3 O16 1.729(4) .
Al3 O5 1.731(4) .
Al3 O7 1.734(4) .
Al3 O28 1.734(4) 1_556
Al4 O15 1.720(5) .
Al4 O13 1.729(5) .
Al4 O21 1.747(4) .
Al4 O14 1.749(4) .
Al5 O2 1.708(5) 1_454
Al5 O26 1.738(4) .
Al5 O4 1.740(5) 1_554
Al5 O25 1.742(4) .
Al6 O19 1.716(5) 1_455
Al6 O10 1.718(4) .
Al6 O8 1.738(4) .
Al6 O9 1.741(5) .
Al7 O6 1.720(4) 1_655
Al7 O18 1.728(5) .
Al7 O3 1.738(4) .
Al7 O17 1.740(5) .
Al8 O24 1.708(5) 1_655
Al8 O32 1.726(5) .
Al8 O20 1.726(5) .
Al8 O31 1.740(4) .
P1 O43 1.485(4) .
P1 O27 1.537(4) .
P1 O28 1.539(4) .
P1 O26 1.539(4) .
P2 O42 1.502(4) .
P2 O24 1.520(4) .
P2 O25 1.523(4) .
P2 O23 1.527(4) .
P3 O44 1.499(4) .
P3 O31 1.543(4) .
P3 O29 1.545(4) .
P3 O22 1.547(4) .
P4 O40 1.492(5) .
P4 O20 1.528(4) .
P4 O19 1.538(4) .
P4 O21 1.542(4) .
P5 O37 1.494(4) .
P5 O12 1.536(4) .
P5 O13 1.541(4) .
P5 O9 1.546(4) .
P6 O35 1.509(4) .
P6 O6 1.523(4) .
P6 O8 1.533(4) .
P6 O7 1.544(4) .
P7 O38 1.492(4) .
P7 O14 1.531(4) .
P7 O16 1.546(4) .
P7 O17 1.546(4) .
P8 O33 1.483(5) .
P8 O3 1.525(4) .
P8 O2 1.539(5) .
P8 O1 1.555(4) .
P9 O34 1.485(5) .
P9 O5 1.525(4) .
P9 O4 1.531(5) .
P9 O45 1.561(5) .
P10 O36 1.483(4) .
P10 O10 1.529(4) .
P10 O11 1.539(5) .
P10 O46 1.561(5) .
P11 O39 1.488(5) .
P11 O15 1.523(5) .
P11 O18 1.524(4) .
P11 O47 1.563(5) .
P12 O41 1.494(5) .
P12 O32 1.526(5) .
P12 O30 1.528(4) .
P12 O48 1.553(5) .
O1 Al2 1.732(4) 1_556
O2 Al5 1.708(5) 1_656
O4 Al5 1.739(5) 1_556
O6 Al7 1.720(4) 1_455
O19 Al6 1.716(5) 1_655
O24 Al8 1.708(5) 1_455
O28 Al3 1.734(4) 1_554
C1 C2 1.3900 .
C1 C6 1.3900 .
C2 C3 1.3900 .
C3 C4 1.3900 .
C4 C5 1.3900 .
C5 C6 1.3900 .
C6 C7 1.520(8) .
C7 N1 1.489(9) .
C7 C8 1.537(13) .
C9 C10 1.3900 .
C9 C14 1.3900 .
C10 C11 1.3900 .
C11 C12 1.3900 .
C12 C13 1.3900 .
C13 C14 1.3900 .
C14 C15 1.522(8) .
C15 N2 1.500(8) .
C15 C16 1.509(10) .
C17 C18 1.3900 .
C17 C22 1.3900 .
C18 C19 1.3900 .
C19 C20 1.3900 .
C20 C21 1.3900 .
C21 C22 1.3900 .
C22 C23 1.515(8) .
C23 C24 1.501(11) .
C23 N3 1.506(8) .
C25 C26 1.3900 .
C25 C30 1.3900 .
C26 C27 1.3900 .
C27 C28 1.3900 .
C28 C29 1.3900 .
C29 C30 1.3900 .
C30 C31 1.503(8) .
C31 N4 1.488(8) .
C31 C32 1.513(11) .
C33 C34 1.3900 .
C33 C38 1.3900 .
C34 C35 1.3900 .
C35 C36 1.3900 .
C36 C37 1.3900 .
C37 C38 1.3900 .
C38 C39 1.515(8) .
C39 C40 1.509(9) .
C39 N5 1.511(8) .
C41 C42 1.3900 .
C41 C46 1.3900 .
C42 C43 1.3900 .
C43 C44 1.3900 .
C44 C45 1.3900 .
C45 C46 1.3900 .
C46 C47 1.508(8) .
C47 N6 1.505(7) .
C47 C48 1.545(10) .
C49 C50 1.3900 .
C49 C54 1.3900 .
C50 C51 1.3900 .
C51 C52 1.3900 .
C52 C53 1.3900 .
C53 C54 1.3900 .
C54 C55 1.523(8) .
C55 N7 1.508(8) .
C55 C56 1.510(10) .
C57 C58 1.3900 .
C57 C62 1.3900 .
C58 C59 1.3900 .
C59 C60 1.3900 .
C60 C61 1.3900 .
C61 C62 1.3900 .
C62 C63 1.526(8) .
C63 N8 1.488(8) .
C63 C64 1.508(11) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O39 0.89 1.87 2.741(7) 165.2 1_565
N1 H1B O1 0.89 2.33 3.116(7) 147.9 1_565
N1 H1B O3 0.89 2.51 3.141(7) 128.3 1_565
N1 H1C O34 0.89 1.96 2.801(8) 157.0 1_565
N2 H2A O37 0.89 1.91 2.789(7) 168.4 1_565
N2 H2B O39 0.89 1.92 2.806(7) 179.0 1_565
N2 H2C O35 0.89 1.97 2.854(7) 175.5 1_565
N3 H3A O44 0.89 1.96 2.842(7) 172.5 1_565
N3 H3B O40 0.89 1.90 2.776(7) 169.3 1_565
N3 H3C O37 0.89 2.13 2.960(7) 154.7 1_565
N4 H4A O25 0.89 2.31 3.128(7) 153.5 .
N4 H4A O23 0.89 2.41 3.172(7) 143.5 .
N4 H4B O34 0.89 1.87 2.724(7) 161.3 1_554
N4 H4C O44 0.89 1.98 2.818(7) 156.6 .
N5 H5A O7 0.89 2.34 3.089(7) 142.1 .
N5 H5A O8 0.89 2.36 3.195(7) 155.6 .
N5 H5B O38 0.89 2.03 2.903(7) 166.2 .
N5 H5C O36 0.89 1.86 2.736(7) 166.5 .
N6 H6A O36 0.89 1.95 2.843(7) 177.4 .
N6 H6A O11 0.89 2.56 3.023(6) 113.0 .
N6 H6B O21 0.89 2.21 3.046(7) 156.3 .
N6 H6C O41 0.89 1.87 2.759(7) 172.1 .
N7 H7A O38 0.89 2.13 2.991(7) 162.1 .
N7 H7B O43 0.89 2.24 3.096(8) 162.4 1_556
N7 H7B O28 0.89 2.41 3.085(7) 132.9 1_556
N7 H7C O33 0.89 1.91 2.769(8) 161.7 .
N8 H8D O41 0.89 1.94 2.813(7) 165.6 .
N8 H8E O43 0.89 1.88 2.757(7) 170.3 .
N8 H8F O42 0.89 2.00 2.890(6) 173.5 .
O45 H1P O35 1.07 1.54 2.575(6) 162.3 .
O46 H2P O42 0.94 1.78 2.663(6) 154.4 .
O47 H3P O1W 1.04 1.74 2.588(8) 136.4 .
O48 H4P O2W 0.99 1.62 2.594(8) 165.8 1_654
O1W H1W1 O40 1.02 1.75 2.733(8) 162.1 .
O1W H1W1 O19 1.02 2.55 3.160(7) 117.9 .
O1W H2W1 O9 1.01 2.25 3.085(7) 139.4 1_655
O2W H1W2 O33 1.00 2.14 2.939(8) 134.9 1_455
O2W H1W2 O26 1.00 2.62 3.152(7) 112.9 1_556
O2W H2W2 O42 1.01 2.62 3.236(9) 119.5 1_556
