#------------------------------------------------------------------------------
#$Date: 2017-06-14 05:34:14 +0300 (Wed, 14 Jun 2017) $
#$Revision: 197790 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/33/7043311.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_7043311
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, (R)-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        R-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                95.2040(10)
_cell_angle_beta                 90.9300(10)
_cell_angle_gamma                105.3390(10)
_cell_formula_units_Z            1
_cell_length_a                   9.8831(5)
_cell_length_b                   15.9285(9)
_cell_length_c                   16.7042(9)
_cell_measurement_reflns_used    4015
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.95
_cell_measurement_theta_min      2.42
_cell_volume                     2523.3(2)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0569
_diffrn_reflns_av_sigmaI/netI    0.1203
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18675
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.23
_exptl_absorpt_coefficient_mu    0.370
_exptl_absorpt_correction_T_max  0.9364
_exptl_absorpt_correction_T_min  0.9264
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.562
_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          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1199
_refine_ls_number_reflns         12391
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.841
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0444
_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)+(0.0050P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                8811
_reflns_number_total             12391
_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               7043311
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
P1 P 0.80081(14) 0.75758(9) 0.52550(8) 0.0241(3) Uani 1 1 d .
P2 P 0.66647(14) 0.42325(9) -0.01115(8) 0.0231(3) Uani 1 1 d .
P3 P 0.20901(15) 0.73029(9) 0.30569(7) 0.0230(3) Uani 1 1 d .
P4 P 0.13164(14) 0.46710(9) 0.77837(7) 0.0211(3) Uani 1 1 d .
P5 P 0.59917(13) 0.54937(9) 0.24488(8) 0.0213(3) Uani 1 1 d .
P6 P 0.79254(13) 0.49764(9) 0.48750(7) 0.0186(3) Uani 1 1 d .
P7 P 0.30290(13) 0.60545(9) 0.49464(7) 0.0187(3) Uani 1 1 d .
P8 P 1.15512(13) 0.72234(9) 0.73235(7) 0.0180(3) Uani 1 1 d .
P9 P 0.88225(13) 0.68520(8) -0.00484(7) 0.0177(3) Uani 1 1 d .
P10 P 0.29067(13) 0.58339(9) 0.00199(7) 0.0178(3) Uani 1 1 d .
P11 P 0.03798(13) 0.47177(8) 0.21478(7) 0.0187(3) Uani 1 1 d .
P12 P 0.64777(13) 0.64349(9) -0.24273(7) 0.0205(3) Uani 1 1 d .
Al1 Al 0.58963(15) 0.59080(10) -0.06668(8) 0.0188(3) Uani 1 1 d .
Al2 Al 0.59144(15) 0.59222(10) 0.43257(8) 0.0202(3) Uani 1 1 d .
Al3 Al 0.03891(15) 0.56362(10) 0.38418(8) 0.0190(3) Uani 1 1 d .
Al4 Al 0.84035(15) 0.55938(10) 0.12802(8) 0.0170(3) Uani 1 1 d .
Al5 Al 0.87075(15) 0.62560(10) 0.64058(8) 0.0192(3) Uani 1 1 d .
Al6 Al 0.34234(15) 0.60721(10) 0.68058(8) 0.0187(3) Uani 1 1 d .
Al7 Al 1.08122(15) 0.62576(10) -0.11506(8) 0.0179(3) Uani 1 1 d .
Al8 Al 0.31921(15) 0.59397(10) 0.18980(8) 0.0196(3) Uani 1 1 d .
O1 O 0.7515(4) 0.8381(3) 0.5612(2) 0.0474(11) Uani 1 1 d .
O2 O 0.5420(4) 0.3466(2) 0.0112(2) 0.0401(10) Uani 1 1 d .
O3 O 0.3140(4) 0.7848(2) 0.3743(2) 0.0333(10) Uani 1 1 d .
O4 O 0.2076(4) 0.4212(2) 0.8367(2) 0.0332(9) Uani 1 1 d .
O5 O 0.9218(4) 0.7910(2) 0.47437(19) 0.0350(10) Uani 1 1 d .
O6 O 0.5630(4) 0.4527(2) 0.2400(2) 0.0386(10) Uani 1 1 d .
O7 O 0.7563(4) 0.3858(2) -0.0674(2) 0.0345(10) Uani 1 1 d .
O8 O 0.7990(4) 0.4052(2) 0.4704(2) 0.0305(9) Uani 1 1 d .
O9 O 0.3194(4) 0.7028(2) 0.49865(19) 0.0279(9) Uani 1 1 d .
O10 O 0.0247(4) 0.4016(2) 0.7247(2) 0.0315(9) Uani 1 1 d .
O11 O 1.1524(4) 0.8136(2) 0.71938(19) 0.0284(9) Uani 1 1 d .
O12 O 0.9661(4) 0.7785(2) -0.00323(19) 0.0284(9) Uani 1 1 d .
O13 O 0.2217(4) 0.4868(2) -0.01025(19) 0.0299(9) Uani 1 1 d .
O14 O -0.0352(4) 0.3816(2) 0.1804(2) 0.0318(9) Uani 1 1 d .
O15 O 0.8416(4) 0.7131(2) 0.59500(19) 0.0335(9) Uani 1 1 d .
O16 O 0.6771(4) 0.6949(2) 0.4775(2) 0.0314(9) Uani 1 1 d .
O17 O 0.6253(4) 0.5934(2) 0.33125(18) 0.0318(10) Uani 1 1 d .
O18 O 0.6433(3) 0.5089(2) 0.4760(2) 0.0263(8) Uani 1 1 d .
O19 O 0.7345(3) 0.5890(2) 0.20237(18) 0.0240(8) Uani 1 1 d .
O20 O 0.4835(4) 0.5836(3) 0.2060(2) 0.0356(10) Uani 1 1 d .
O21 O 0.7487(4) 0.4677(2) 0.06640(19) 0.0295(9) Uani 1 1 d .
O22 O 0.6023(4) 0.4880(2) -0.0484(2) 0.0367(10) Uani 1 1 d .
O23 O 0.7236(3) 0.6732(2) -0.01447(19) 0.0238(8) Uani 1 1 d .
O24 O 0.2044(3) 0.6382(2) -0.03691(18) 0.0244(8) Uani 1 1 d .
O25 O 0.9088(3) 0.6493(2) 0.07482(18) 0.0241(8) Uani 1 1 d .
O26 O -0.0149(3) 0.5413(2) 0.17437(19) 0.0252(8) Uani 1 1 d .
O27 O 0.3066(4) 0.6187(2) 0.09115(18) 0.0245(8) Uani 1 1 d .
O28 O 0.4344(4) 0.6064(2) -0.0333(2) 0.0316(9) Uani 1 1 d .
O29 O 0.2914(4) 0.6821(2) 0.25028(19) 0.0311(9) Uani 1 1 d .
O30 O 0.0953(4) 0.6648(2) 0.34648(19) 0.0266(8) Uani 1 1 d .
O31 O 0.1453(4) 0.7894(2) 0.2620(2) 0.0330(9) Uani 1 1 d .
O32 O 0.4145(3) 0.5771(2) 0.44561(19) 0.0279(9) Uani 1 1 d .
O33 O 0.1604(3) 0.5516(2) 0.45558(19) 0.0243(8) Uani 1 1 d .
O34 O 0.8455(4) 0.5310(2) 0.57425(19) 0.0269(9) Uani 1 1 d .
O35 O 0.3041(4) 0.5735(2) 0.57953(18) 0.0267(9) Uani 1 1 d .
O36 O 0.2462(4) 0.5227(2) 0.73146(19) 0.0302(9) Uani 1 1 d .
O37 O 0.0576(4) 0.5245(2) 0.83043(19) 0.0253(8) Uani 1 1 d .
O38 O 0.5994(4) 0.5947(2) -0.16871(18) 0.0326(10) Uani 1 1 d .
O39 O 0.5198(3) 0.6248(2) -0.30148(19) 0.0266(9) Uani 1 1 d .
O40 O 0.7108(4) 0.7393(2) -0.2230(2) 0.0325(9) Uani 1 1 d .
O41 O 0.7537(3) 0.5984(2) -0.28211(18) 0.0221(8) Uani 1 1 d .
O42 O 1.0402(3) 0.6526(2) 0.68092(18) 0.0255(8) Uani 1 1 d .
O43 O 1.2950(3) 0.7039(2) 0.70938(19) 0.0248(8) Uani 1 1 d .
O44 O 1.1322(4) 0.7072(2) 0.82152(18) 0.0264(9) Uani 1 1 d .
O45 O 0.0097(4) 0.4812(2) 0.30555(18) 0.0284(9) Uani 1 1 d .
O46 O 0.1976(3) 0.4963(2) 0.2059(2) 0.0277(8) Uani 1 1 d .
O47 O 0.8840(3) 0.5601(2) 0.43169(19) 0.0272(9) Uani 1 1 d .
O48 O 0.9211(3) 0.6263(2) -0.07470(18) 0.0247(8) Uani 1 1 d .
C1 C 0.1389(4) 0.3183(2) 0.45278(15) 0.0293(13) Uani 1 1 d G
C2 C 0.2679(3) 0.3575(2) 0.4224(2) 0.0421(16) Uani 1 1 d G
H2 H 0.3419 0.3893 0.4571 0.051 Uiso 1 1 calc R
C3 C 0.2864(4) 0.3493(3) 0.3400(2) 0.0500(18) Uani 1 1 d G
H3 H 0.3727 0.3756 0.3196 0.060 Uiso 1 1 calc R
C4 C 0.1758(5) 0.3019(3) 0.28802(16) 0.0484(18) Uani 1 1 d G
H4 H 0.1881 0.2964 0.2329 0.058 Uiso 1 1 calc R
C5 C 0.0467(4) 0.2626(3) 0.3184(2) 0.0512(19) Uani 1 1 d G
H5 H -0.0272 0.2309 0.2837 0.061 Uiso 1 1 calc R
C6 C 0.0283(3) 0.2708(2) 0.4008(2) 0.0405(15) Uani 1 1 d G
H6 H -0.0580 0.2446 0.4212 0.049 Uiso 1 1 calc R
C7 C 0.1135(6) 0.3259(3) 0.5422(3) 0.0309(13) Uani 1 1 d .
H7 H 0.0457 0.2718 0.5541 0.037 Uiso 1 1 calc R
C8 C 0.2420(6) 0.3384(4) 0.5952(3) 0.0480(18) Uani 1 1 d .
H8A H 0.2160 0.3353 0.6502 0.072 Uiso 1 1 calc R
H8B H 0.3053 0.3946 0.5895 0.072 Uiso 1 1 calc R
H8C H 0.2874 0.2933 0.5798 0.072 Uiso 1 1 calc R
N1 N 0.0480(5) 0.4011(3) 0.5619(2) 0.0299(11) Uani 1 1 d .
H1A H 0.1061 0.4507 0.5492 0.045 Uiso 1 1 calc R
H1B H 0.0325 0.4058 0.6143 0.045 Uiso 1 1 calc R
H1C H -0.0330 0.3910 0.5339 0.045 Uiso 1 1 calc R
C9 C 0.2120(4) 0.9922(2) 0.5751(2) 0.0326(14) Uani 1 1 d G
C10 C 0.2916(4) 1.0574(3) 0.6309(2) 0.0485(17) Uani 1 1 d G
H10 H 0.3831 1.0576 0.6450 0.058 Uiso 1 1 calc R
C11 C 0.2344(5) 1.1222(2) 0.6656(2) 0.063(2) Uani 1 1 d G
H11 H 0.2876 1.1658 0.7029 0.075 Uiso 1 1 calc R
C12 C 0.0976(5) 1.1219(2) 0.6445(3) 0.065(2) Uani 1 1 d G
H12 H 0.0594 1.1653 0.6677 0.077 Uiso 1 1 calc R
C13 C 0.0181(4) 1.0568(3) 0.5887(3) 0.059(2) Uani 1 1 d G
H13 H -0.0734 1.0565 0.5746 0.070 Uiso 1 1 calc R
C14 C 0.0753(4) 0.9919(2) 0.5540(2) 0.0429(16) Uani 1 1 d G
H14 H 0.0220 0.9484 0.5167 0.051 Uiso 1 1 calc R
C15 C 0.2716(6) 0.9209(4) 0.5362(3) 0.0374(15) Uani 1 1 d .
H15 H 0.2625 0.9221 0.4779 0.045 Uiso 1 1 calc R
C16 C 0.4246(6) 0.9296(4) 0.5568(4) 0.057(2) Uani 1 1 d .
H16A H 0.4525 0.8820 0.5288 0.086 Uiso 1 1 calc R
H16B H 0.4375 0.9285 0.6137 0.086 Uiso 1 1 calc R
H16C H 0.4809 0.9840 0.5409 0.086 Uiso 1 1 calc R
N2 N 0.1829(4) 0.8334(3) 0.5558(2) 0.0299(11) Uani 1 1 d .
H2A H 0.1731 0.8342 0.6087 0.045 Uiso 1 1 calc R
H2B H 0.2244 0.7920 0.5393 0.045 Uiso 1 1 calc R
H2C H 0.0988 0.8221 0.5310 0.045 Uiso 1 1 calc R
C17 C 0.0738(4) 1.0010(3) 0.8985(3) 0.0379(15) Uani 1 1 d G
C18 C 0.1868(5) 1.0339(3) 0.8515(2) 0.065(2) Uani 1 1 d G
H18 H 0.1835 1.0143 0.7972 0.078 Uiso 1 1 calc R
C19 C 0.3048(4) 1.0961(3) 0.8858(4) 0.102(3) Uani 1 1 d G
H19 H 0.3804 1.1181 0.8544 0.123 Uiso 1 1 calc R
C20 C 0.3097(5) 1.1253(3) 0.9670(4) 0.101(4) Uani 1 1 d G
H20 H 0.3886 1.1669 0.9900 0.122 Uiso 1 1 calc R
C21 C 0.1967(6) 1.0924(3) 1.0140(3) 0.093(3) Uani 1 1 d G
H21 H 0.1999 1.1120 1.0684 0.112 Uiso 1 1 calc R
C22 C 0.0787(5) 1.0303(3) 0.9798(2) 0.061(2) Uani 1 1 d G
H22 H 0.0030 1.0083 1.0112 0.074 Uiso 1 1 calc R
C23 C -0.0587(6) 0.9377(4) 0.8601(3) 0.0351(14) Uani 1 1 d .
H23 H -0.1334 0.9351 0.8984 0.042 Uiso 1 1 calc R
C24 C -0.1082(8) 0.9632(5) 0.7833(5) 0.082(3) Uani 1 1 d .
H24A H -0.0403 0.9616 0.7431 0.122 Uiso 1 1 calc R
H24B H -0.1197 1.0212 0.7920 0.122 Uiso 1 1 calc R
H24C H -0.1965 0.9230 0.7654 0.122 Uiso 1 1 calc R
N3 N -0.0385(4) 0.8459(3) 0.8455(2) 0.0286(11) Uani 1 1 d .
H3A H -0.0246 0.8264 0.8924 0.043 Uiso 1 1 calc R
H3B H 0.0357 0.8475 0.8155 0.043 Uiso 1 1 calc R
H3C H -0.1148 0.8102 0.8199 0.043 Uiso 1 1 calc R
C25 C 0.5340(4) 0.2102(2) 0.3171(2) 0.0318(13) Uani 1 1 d G
C26 C 0.4113(4) 0.1553(3) 0.28017(18) 0.060(2) Uani 1 1 d G
H26 H 0.4020 0.1459 0.2243 0.072 Uiso 1 1 calc R
C27 C 0.3026(4) 0.1143(3) 0.3267(3) 0.075(3) Uani 1 1 d G
H27 H 0.2206 0.0775 0.3020 0.090 Uiso 1 1 calc R
C28 C 0.3166(4) 0.1282(3) 0.4101(3) 0.070(2) Uani 1 1 d G
H28 H 0.2439 0.1008 0.4413 0.084 Uiso 1 1 calc R
C29 C 0.4392(5) 0.1832(3) 0.44703(18) 0.061(2) Uani 1 1 d G
H29 H 0.4486 0.1926 0.5029 0.073 Uiso 1 1 calc R
C30 C 0.5479(4) 0.2242(3) 0.4005(2) 0.0485(17) Uani 1 1 d G
H30 H 0.6300 0.2610 0.4252 0.058 Uiso 1 1 calc R
C31 C 0.6531(6) 0.2525(3) 0.2661(3) 0.0336(14) Uani 1 1 d .
H31 H 0.7252 0.2210 0.2705 0.040 Uiso 1 1 calc R
C32 C 0.6178(7) 0.2505(4) 0.1779(3) 0.058(2) Uani 1 1 d .
H32A H 0.5404 0.2754 0.1712 0.086 Uiso 1 1 calc R
H32B H 0.5926 0.1910 0.1540 0.086 Uiso 1 1 calc R
H32C H 0.6979 0.2836 0.1521 0.086 Uiso 1 1 calc R
N4 N 0.7201(5) 0.3463(3) 0.2962(3) 0.0394(12) Uani 1 1 d .
H4A H 0.7313 0.3512 0.3495 0.059 Uiso 1 1 calc R
H4B H 0.6653 0.3793 0.2822 0.059 Uiso 1 1 calc R
H4C H 0.8034 0.3641 0.2747 0.059 Uiso 1 1 calc R
C33 C 0.6633(4) 0.2769(2) 0.7075(2) 0.0331(14) Uani 1 1 d G
C34 C 0.6500(4) 0.2224(3) 0.76904(18) 0.0512(18) Uani 1 1 d G
H34 H 0.6300 0.2421 0.8205 0.061 Uiso 1 1 calc R
C35 C 0.6666(5) 0.1385(3) 0.7537(3) 0.061(2) Uani 1 1 d G
H35 H 0.6577 0.1021 0.7948 0.073 Uiso 1 1 calc R
C36 C 0.6964(5) 0.1091(2) 0.6768(3) 0.069(2) Uani 1 1 d G
H36 H 0.7075 0.0530 0.6665 0.083 Uiso 1 1 calc R
C37 C 0.7097(5) 0.1636(3) 0.6153(2) 0.063(2) Uani 1 1 d G
H37 H 0.7297 0.1440 0.5638 0.076 Uiso 1 1 calc R
C38 C 0.6932(4) 0.2475(3) 0.6306(2) 0.0496(18) Uani 1 1 d G
H38 H 0.7021 0.2839 0.5895 0.060 Uiso 1 1 calc R
C39 C 0.6442(6) 0.3668(4) 0.7222(3) 0.0358(15) Uani 1 1 d .
H39 H 0.6456 0.3909 0.6702 0.043 Uiso 1 1 calc R
C40 C 0.5044(6) 0.3693(4) 0.7611(4) 0.0546(19) Uani 1 1 d .
H40A H 0.5025 0.3485 0.8133 0.082 Uiso 1 1 calc R
H40B H 0.4274 0.3327 0.7278 0.082 Uiso 1 1 calc R
H40C H 0.4965 0.4283 0.7663 0.082 Uiso 1 1 calc R
N5 N 0.7629(4) 0.4245(3) 0.7742(2) 0.0308(11) Uani 1 1 d .
H5A H 0.7531 0.4109 0.8247 0.046 Uiso 1 1 calc R
H5B H 0.7626 0.4801 0.7723 0.046 Uiso 1 1 calc R
H5C H 0.8437 0.4169 0.7566 0.046 Uiso 1 1 calc R
C41 C 0.3967(4) 0.8580(2) 0.02714(17) 0.0320(14) Uani 1 1 d G
C42 C 0.5141(4) 0.8266(2) 0.0154(2) 0.0488(17) Uani 1 1 d G
H42 H 0.5516 0.8039 0.0573 0.059 Uiso 1 1 calc R
C43 C 0.5754(4) 0.8290(3) -0.0590(3) 0.065(2) Uani 1 1 d G
H43 H 0.6540 0.8080 -0.0668 0.078 Uiso 1 1 calc R
C44 C 0.5193(5) 0.8628(3) -0.1215(2) 0.062(2) Uani 1 1 d G
H44 H 0.5604 0.8644 -0.1713 0.075 Uiso 1 1 calc R
C45 C 0.4020(5) 0.8942(3) -0.10979(19) 0.0506(18) Uani 1 1 d G
H45 H 0.3644 0.9169 -0.1517 0.061 Uiso 1 1 calc R
C46 C 0.3406(3) 0.8918(2) -0.0354(2) 0.0436(16) Uani 1 1 d G
H46 H 0.2621 0.9128 -0.0276 0.052 Uiso 1 1 calc R
C47 C 0.3318(6) 0.8535(4) 0.1084(3) 0.0355(15) Uani 1 1 d .
H47 H 0.3952 0.8375 0.1464 0.043 Uiso 1 1 calc R
C48 C 0.3017(9) 0.9388(4) 0.1427(4) 0.085(3) Uani 1 1 d .
H48A H 0.2712 0.9333 0.1967 0.127 Uiso 1 1 calc R
H48B H 0.2295 0.9506 0.1100 0.127 Uiso 1 1 calc R
H48C H 0.3856 0.9859 0.1429 0.127 Uiso 1 1 calc R
N6 N 0.1946(4) 0.7845(3) 0.1020(2) 0.0289(11) Uani 1 1 d .
H6A H 0.2068 0.7348 0.0786 0.043 Uiso 1 1 calc R
H6B H 0.1327 0.8017 0.0727 0.043 Uiso 1 1 calc R
H6C H 0.1627 0.7762 0.1510 0.043 Uiso 1 1 calc R
C49 C 0.7674(5) 0.8901(2) 0.3182(2) 0.0343(14) Uani 1 1 d G
C50 C 0.8923(4) 0.9532(3) 0.3403(3) 0.0531(18) Uani 1 1 d G
H50 H 0.9778 0.9402 0.3327 0.064 Uiso 1 1 calc R
C51 C 0.8893(5) 1.0358(2) 0.3737(3) 0.072(2) Uani 1 1 d G
H51 H 0.9729 1.0781 0.3884 0.087 Uiso 1 1 calc R
C52 C 0.7615(7) 1.0553(2) 0.3850(3) 0.083(3) Uani 1 1 d G
H52 H 0.7596 1.1106 0.4073 0.099 Uiso 1 1 calc R
C53 C 0.6367(5) 0.9922(4) 0.3629(3) 0.092(3) Uani 1 1 d G
H53 H 0.5512 1.0052 0.3705 0.111 Uiso 1 1 calc R
C54 C 0.6396(4) 0.9096(3) 0.3295(3) 0.069(2) Uani 1 1 d G
H54 H 0.5560 0.8673 0.3147 0.083 Uiso 1 1 calc R
C55 C 0.7653(7) 0.8017(4) 0.2739(4) 0.0457(17) Uani 1 1 d .
H55 H 0.6711 0.7624 0.2768 0.055 Uiso 1 1 calc R
C56 C 0.7969(11) 0.8103(5) 0.1861(4) 0.112(4) Uani 1 1 d .
H56A H 0.8936 0.8413 0.1818 0.168 Uiso 1 1 calc R
H56B H 0.7379 0.8419 0.1633 0.168 Uiso 1 1 calc R
H56C H 0.7792 0.7531 0.1576 0.168 Uiso 1 1 calc R
N7 N 0.8679(5) 0.7618(3) 0.3110(2) 0.0316(11) Uani 1 1 d .
H7A H 0.8784 0.7788 0.3635 0.047 Uiso 1 1 calc R
H7B H 0.9502 0.7789 0.2883 0.047 Uiso 1 1 calc R
H7C H 0.8365 0.7038 0.3035 0.047 Uiso 1 1 calc R
C57 C 0.8996(4) 0.1891(2) 0.0342(2) 0.0340(14) Uani 1 1 d G
C58 C 0.7756(4) 0.1426(3) -0.0074(2) 0.057(2) Uani 1 1 d G
H58 H 0.7529 0.1583 -0.0572 0.069 Uiso 1 1 calc R
C59 C 0.6857(4) 0.0727(3) 0.0254(3) 0.082(3) Uani 1 1 d G
H59 H 0.6027 0.0416 -0.0025 0.098 Uiso 1 1 calc R
C60 C 0.7197(5) 0.0493(2) 0.0997(3) 0.076(3) Uani 1 1 d G
H60 H 0.6595 0.0026 0.1217 0.091 Uiso 1 1 calc R
C61 C 0.8437(6) 0.0958(3) 0.1413(2) 0.072(2) Uani 1 1 d G
H61 H 0.8665 0.0802 0.1911 0.086 Uiso 1 1 calc R
C62 C 0.9337(4) 0.1657(3) 0.1086(2) 0.0481(18) Uani 1 1 d G
H62 H 1.0166 0.1968 0.1364 0.058 Uiso 1 1 calc R
C63 C 1.0069(6) 0.2599(4) -0.0026(3) 0.0361(14) Uani 1 1 d .
H63 H 1.0993 0.2631 0.0217 0.043 Uiso 1 1 calc R
C64 C 1.0157(9) 0.2450(4) -0.0942(4) 0.079(3) Uani 1 1 d .
H64A H 1.0872 0.2920 -0.1124 0.118 Uiso 1 1 calc R
H64B H 0.9269 0.2430 -0.1196 0.118 Uiso 1 1 calc R
H64C H 1.0383 0.1906 -0.1079 0.118 Uiso 1 1 calc R
N8 N 0.9779(4) 0.3478(3) 0.0168(2) 0.0294(11) Uani 1 1 d .
H8D H 0.9599 0.3545 0.0686 0.044 Uiso 1 1 calc R
H8E H 0.9041 0.3506 -0.0131 0.044 Uiso 1 1 calc R
H8F H 1.0526 0.3900 0.0061 0.044 Uiso 1 1 calc R
O1W O 0.5841(5) 0.8267(3) 0.6787(2) 0.0553(12) Uani 1 1 d .
O2W O 0.3543(5) 0.3783(3) 0.1066(3) 0.0817(18) Uani 1 1 d .
H1O H 0.7041 0.8184 0.6076 0.123 Uiso 1 1 d R
H2O H 0.5855 0.3021 0.0203 0.123 Uiso 1 1 d R
H3O H 0.3759 0.7510 0.3848 0.123 Uiso 1 1 d R
H4O H 0.2546 0.4670 0.8755 0.123 Uiso 1 1 d R
H5W1 H 0.4800 0.8068 0.6841 0.123 Uiso 1 1 d R
H5W2 H 0.6426 0.8035 0.7129 0.123 Uiso 1 1 d R
H6W1 H 0.4042 0.3352 0.1097 0.123 Uiso 1 1 d R
H6W2 H 0.3941 0.4342 0.1418 0.123 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'
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'
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
O5 P1 O15 112.1(2) . .
O5 P1 O16 112.3(2) . .
O15 P1 O16 109.2(2) . .
O5 P1 O1 107.3(2) . .
O15 P1 O1 108.0(2) . .
O16 P1 O1 107.7(2) . .
O7 P2 O22 113.0(2) . .
O7 P2 O21 111.3(2) . .
O22 P2 O21 109.0(2) . .
O7 P2 O2 108.2(2) . .
O22 P2 O2 107.0(2) . .
O21 P2 O2 108.2(2) . .
O31 P3 O29 112.2(2) . .
O31 P3 O30 110.4(2) . .
O29 P3 O30 110.3(2) . .
O31 P3 O3 110.1(2) . .
O29 P3 O3 107.1(2) . .
O30 P3 O3 106.54(19) . .
O10 P4 O36 112.2(2) . .
O10 P4 O37 109.0(2) . .
O36 P4 O37 110.9(2) . .
O10 P4 O4 111.2(2) . .
O36 P4 O4 106.0(2) . .
O37 P4 O4 107.34(19) . .
O6 P5 O17 113.4(2) . .
O6 P5 O19 112.9(2) . .
O17 P5 O19 104.61(18) . .
O6 P5 O20 112.7(2) . .
O17 P5 O20 106.5(2) . .
O19 P5 O20 105.9(2) . .
O8 P6 O34 109.4(2) . .
O8 P6 O18 113.2(2) . .
O34 P6 O18 108.5(2) . .
O8 P6 O47 112.9(2) . .
O34 P6 O47 107.53(19) . .
O18 P6 O47 105.0(2) . .
O9 P7 O32 112.7(2) . .
O9 P7 O33 112.5(2) . .
O32 P7 O33 106.01(18) . .
O9 P7 O35 111.92(19) . .
O32 P7 O35 109.2(2) . .
O33 P7 O35 104.04(19) . .
O11 P8 O43 112.2(2) . .
O11 P8 O44 109.83(19) . .
O43 P8 O44 108.4(2) . .
O11 P8 O42 112.4(2) . .
O43 P8 O42 105.77(18) . .
O44 P8 O42 108.08(19) . .
O12 P9 O23 113.2(2) . .
O12 P9 O25 109.56(19) . .
O23 P9 O25 107.02(19) . .
O12 P9 O48 112.27(19) . .
O23 P9 O48 106.37(18) . .
O25 P9 O48 108.1(2) . .
O13 P10 O28 111.8(2) . .
O13 P10 O27 112.38(19) . .
O28 P10 O27 108.27(19) . .
O13 P10 O24 112.9(2) . .
O28 P10 O24 106.8(2) . .
O27 P10 O24 104.20(19) . .
O14 P11 O46 114.0(2) . .
O14 P11 O26 111.9(2) . .
O46 P11 O26 105.78(19) . .
O14 P11 O45 108.8(2) . .
O46 P11 O45 108.0(2) . .
O26 P11 O45 108.1(2) . .
O40 P12 O38 113.5(2) . .
O40 P12 O39 111.6(2) . .
O38 P12 O39 107.1(2) . .
O40 P12 O41 111.7(2) . .
O38 P12 O41 105.3(2) . .
O39 P12 O41 107.22(18) . .
O28 Al1 O38 111.40(19) . .
O28 Al1 O22 110.16(19) . .
O38 Al1 O22 106.14(19) . .
O28 Al1 O23 106.44(17) . .
O38 Al1 O23 111.44(18) . .
O22 Al1 O23 111.33(18) . .
O32 Al2 O16 107.59(18) . .
O32 Al2 O17 109.90(18) . .
O16 Al2 O17 106.27(19) . .
O32 Al2 O18 108.13(18) . .
O16 Al2 O18 112.33(18) . .
O17 Al2 O18 112.51(19) . .
O47 Al3 O45 109.58(17) 1_455 .
O47 Al3 O33 107.60(17) 1_455 .
O45 Al3 O33 111.60(18) . .
O47 Al3 O30 107.96(19) 1_455 .
O45 Al3 O30 109.49(17) . .
O33 Al3 O30 110.51(17) . .
O26 Al4 O21 111.19(19) 1_655 .
O26 Al4 O25 104.21(18) 1_655 .
O21 Al4 O25 112.78(17) . .
O26 Al4 O19 108.35(17) 1_655 .
O21 Al4 O19 111.31(17) . .
O25 Al4 O19 108.67(18) . .
O42 Al5 O15 109.79(19) . .
O42 Al5 O34 108.37(18) . .
O15 Al5 O34 112.96(18) . .
O42 Al5 O41 108.84(16) . 1_556
O15 Al5 O41 110.43(18) . 1_556
O34 Al5 O41 106.32(17) . 1_556
O39 Al6 O35 108.36(18) 1_556 .
O39 Al6 O36 111.69(19) 1_556 .
O35 Al6 O36 105.68(17) . .
O39 Al6 O43 109.18(17) 1_556 1_455
O35 Al6 O43 111.77(18) . 1_455
O36 Al6 O43 110.14(18) . 1_455
O44 Al7 O48 110.96(19) 1_554 .
O44 Al7 O24 111.20(18) 1_554 1_655
O48 Al7 O24 108.61(16) . 1_655
O44 Al7 O37 109.41(17) 1_554 1_654
O48 Al7 O37 106.52(17) . 1_654
O24 Al7 O37 110.03(18) 1_655 1_654
O20 Al8 O29 111.15(19) . .
O20 Al8 O27 107.37(18) . .
O29 Al8 O27 105.99(18) . .
O20 Al8 O46 109.11(19) . .
O29 Al8 O46 111.71(18) . .
O27 Al8 O46 111.41(17) . .
P1 O1 H1O 103.4 . .
P2 O2 H2O 103.4 . .
P3 O3 H3O 106.0 . .
P4 O4 H4O 104.0 . .
P1 O15 Al5 154.7(2) . .
P1 O16 Al2 151.4(3) . .
P5 O17 Al2 150.1(3) . .
P6 O18 Al2 128.7(2) . .
P5 O19 Al4 139.9(2) . .
P5 O20 Al8 156.6(3) . .
P2 O21 Al4 152.4(3) . .
P2 O22 Al1 155.4(2) . .
P9 O23 Al1 131.9(2) . .
P10 O24 Al7 138.7(2) . 1_455
P9 O25 Al4 139.9(2) . .
P11 O26 Al4 143.1(2) . 1_455
P10 O27 Al8 146.0(2) . .
P10 O28 Al1 157.5(3) . .
P3 O29 Al8 155.8(3) . .
P3 O30 Al3 148.8(3) . .
P7 O32 Al2 146.0(2) . .
P7 O33 Al3 137.8(2) . .
P6 O34 Al5 139.3(2) . .
P7 O35 Al6 144.2(2) . .
P4 O36 Al6 162.1(3) . .
P4 O37 Al7 144.0(2) . 1_456
P12 O38 Al1 151.6(3) . .
P12 O39 Al6 150.5(2) . 1_554
P12 O41 Al5 132.4(2) . 1_554
P8 O42 Al5 145.7(2) . .
P8 O43 Al6 132.9(2) . 1_655
P8 O44 Al7 142.4(2) . 1_556
P11 O45 Al3 138.0(2) . .
P11 O46 Al8 132.6(2) . .
P6 O47 Al3 134.6(2) . 1_655
P9 O48 Al7 131.4(2) . .
C2 C1 C6 120.0 . .
C2 C1 C7 121.9(3) . .
C6 C1 C7 118.1(3) . .
C3 C2 C1 120.0 . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C2 C3 C4 120.0 . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 120.0 . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C5 C6 C1 120.0 . .
C5 C6 H6 120.0 . .
C1 C6 H6 120.0 . .
C8 C7 C1 114.4(5) . .
C8 C7 N1 109.5(4) . .
C1 C7 N1 109.0(4) . .
C8 C7 H7 107.9 . .
C1 C7 H7 107.9 . .
N1 C7 H7 107.9 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 N1 H1A 109.5 . .
C7 N1 H1B 109.5 . .
H1A N1 H1B 109.5 . .
C7 N1 H1C 109.5 . .
H1A N1 H1C 109.5 . .
H1B N1 H1C 109.5 . .
C10 C9 C14 120.0 . .
C10 C9 C15 121.2(3) . .
C14 C9 C15 118.8(3) . .
C11 C10 C9 120.0 . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C10 C11 C12 120.0 . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C13 C12 C11 120.0 . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C12 C13 C14 120.0 . .
C12 C13 H13 120.0 . .
C14 C13 H13 120.0 . .
C13 C14 C9 120.0 . .
C13 C14 H14 120.0 . .
C9 C14 H14 120.0 . .
N2 C15 C16 110.1(5) . .
N2 C15 C9 109.2(4) . .
C16 C15 C9 115.8(4) . .
N2 C15 H15 107.1 . .
C16 C15 H15 107.1 . .
C9 C15 H15 107.1 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 N2 H2A 109.5 . .
C15 N2 H2B 109.5 . .
H2A N2 H2B 109.5 . .
C15 N2 H2C 109.5 . .
H2A N2 H2C 109.5 . .
H2B N2 H2C 109.5 . .
C18 C17 C22 120.0 . .
C18 C17 C23 120.0(4) . .
C22 C17 C23 119.8(4) . .
C17 C18 C19 120.0 . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C18 C19 C20 120.0 . .
C18 C19 H19 120.0 . .
C20 C19 H19 120.0 . .
C21 C20 C19 120.0 . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C20 C21 C22 120.0 . .
C20 C21 H21 120.0 . .
C22 C21 H21 120.0 . .
C21 C22 C17 120.0 . .
C21 C22 H22 120.0 . .
C17 C22 H22 120.0 . .
C24 C23 C17 114.4(5) . .
C24 C23 N3 109.1(5) . .
C17 C23 N3 110.4(4) . .
C24 C23 H23 107.5 . .
C17 C23 H23 107.5 . .
N3 C23 H23 107.5 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 N3 H3A 109.5 . .
C23 N3 H3B 109.5 . .
H3A N3 H3B 109.5 . .
C23 N3 H3C 109.5 . .
H3A N3 H3C 109.5 . .
H3B N3 H3C 109.5 . .
C26 C25 C30 120.0 . .
C26 C25 C31 119.7(3) . .
C30 C25 C31 120.3(3) . .
C25 C26 C27 120.0 . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C28 C27 C26 120.0 . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C27 C28 C29 120.0 . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C28 C29 C30 120.0 . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C29 C30 C25 120.0 . .
C29 C30 H30 120.0 . .
C25 C30 H30 120.0 . .
N4 C31 C32 106.9(5) . .
N4 C31 C25 112.3(4) . .
C32 C31 C25 116.2(5) . .
N4 C31 H31 107.0 . .
C32 C31 H31 107.0 . .
C25 C31 H31 107.0 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 N4 H4A 109.5 . .
C31 N4 H4B 109.5 . .
H4A N4 H4B 109.5 . .
C31 N4 H4C 109.5 . .
H4A N4 H4C 109.5 . .
H4B N4 H4C 109.5 . .
C34 C33 C38 120.0 . .
C34 C33 C39 121.0(3) . .
C38 C33 C39 119.0(3) . .
C33 C34 C35 120.0 . .
C33 C34 H34 120.0 . .
C35 C34 H34 120.0 . .
C36 C35 C34 120.0 . .
C36 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C35 C36 C37 120.0 . .
C35 C36 H36 120.0 . .
C37 C36 H36 120.0 . .
C38 C37 C36 120.0 . .
C38 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C37 C38 C33 120.0 . .
C37 C38 H38 120.0 . .
C33 C38 H38 120.0 . .
N5 C39 C33 110.4(4) . .
N5 C39 C40 108.9(4) . .
C33 C39 C40 113.7(5) . .
N5 C39 H39 107.9 . .
C33 C39 H39 107.9 . .
C40 C39 H39 107.9 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C39 N5 H5A 109.5 . .
C39 N5 H5B 109.5 . .
H5A N5 H5B 109.5 . .
C39 N5 H5C 109.5 . .
H5A N5 H5C 109.5 . .
H5B N5 H5C 109.5 . .
C42 C41 C46 120.0 . .
C42 C41 C47 118.6(4) . .
C46 C41 C47 121.4(4) . .
C41 C42 C43 120.0 . .
C41 C42 H42 120.0 . .
C43 C42 H42 120.0 . .
C42 C43 C44 120.0 . .
C42 C43 H43 120.0 . .
C44 C43 H43 120.0 . .
C45 C44 C43 120.0 . .
C45 C44 H44 120.0 . .
C43 C44 H44 120.0 . .
C44 C45 C46 120.0 . .
C44 C45 H45 120.0 . .
C46 C45 H45 120.0 . .
C45 C46 C41 120.0 . .
C45 C46 H46 120.0 . .
C41 C46 H46 120.0 . .
N6 C47 C41 109.5(4) . .
N6 C47 C48 106.9(5) . .
C41 C47 C48 114.1(5) . .
N6 C47 H47 108.7 . .
C41 C47 H47 108.7 . .
C48 C47 H47 108.7 . .
C47 C48 H48A 109.5 . .
C47 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C47 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C47 N6 H6A 109.5 . .
C47 N6 H6B 109.5 . .
H6A N6 H6B 109.5 . .
C47 N6 H6C 109.5 . .
H6A N6 H6C 109.5 . .
H6B N6 H6C 109.5 . .
C50 C49 C54 120.0 . .
C50 C49 C55 121.9(4) . .
C54 C49 C55 117.8(4) . .
C51 C50 C49 120.0 . .
C51 C50 H50 120.0 . .
C49 C50 H50 120.0 . .
C50 C51 C52 120.0 . .
C50 C51 H51 120.0 . .
C52 C51 H51 120.0 . .
C51 C52 C53 120.0 . .
C51 C52 H52 120.0 . .
C53 C52 H52 120.0 . .
C54 C53 C52 120.0 . .
C54 C53 H53 120.0 . .
C52 C53 H53 120.0 . .
C53 C54 C49 120.0 . .
C53 C54 H54 120.0 . .
C49 C54 H54 120.0 . .
N7 C55 C56 109.0(6) . .
N7 C55 C49 111.7(4) . .
C56 C55 C49 111.0(5) . .
N7 C55 H55 108.3 . .
C56 C55 H55 108.3 . .
C49 C55 H55 108.3 . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C55 N7 H7A 109.5 . .
C55 N7 H7B 109.5 . .
H7A N7 H7B 109.5 . .
C55 N7 H7C 109.5 . .
H7A N7 H7C 109.5 . .
H7B N7 H7C 109.5 . .
C58 C57 C62 120.0 . .
C58 C57 C63 121.7(4) . .
C62 C57 C63 118.1(4) . .
C57 C58 C59 120.0 . .
C57 C58 H58 120.0 . .
C59 C58 H58 120.0 . .
C60 C59 C58 120.0 . .
C60 C59 H59 120.0 . .
C58 C59 H59 120.0 . .
C61 C60 C59 120.0 . .
C61 C60 H60 120.0 . .
C59 C60 H60 120.0 . .
C62 C61 C60 120.0 . .
C62 C61 H61 120.0 . .
C60 C61 H61 120.0 . .
C61 C62 C57 120.0 . .
C61 C62 H62 120.0 . .
C57 C62 H62 120.0 . .
N8 C63 C57 110.6(4) . .
N8 C63 C64 107.8(5) . .
C57 C63 C64 114.8(5) . .
N8 C63 H63 107.8 . .
C57 C63 H63 107.8 . .
C64 C63 H63 107.8 . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C63 N8 H8D 109.5 . .
C63 N8 H8E 109.5 . .
H8D N8 H8E 109.5 . .
C63 N8 H8F 109.5 . .
H8D N8 H8F 109.5 . .
H8E N8 H8F 109.5 . .
H5W1 O1W H5W2 117.6 . .
H6W1 O2W H6W2 115.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 O5 1.491(4) .
P1 O15 1.515(4) .
P1 O16 1.520(3) .
P1 O1 1.562(4) .
P2 O7 1.494(4) .
P2 O22 1.518(4) .
P2 O21 1.528(3) .
P2 O2 1.564(4) .
P3 O31 1.496(4) .
P3 O29 1.528(4) .
P3 O30 1.533(4) .
P3 O3 1.565(4) .
P4 O10 1.492(4) .
P4 O36 1.518(4) .
P4 O37 1.535(3) .
P4 O4 1.563(4) .
P5 O6 1.481(4) .
P5 O17 1.533(3) .
P5 O19 1.535(3) .
P5 O20 1.548(4) .
P6 O8 1.492(4) .
P6 O34 1.531(3) .
P6 O18 1.543(3) .
P6 O47 1.547(3) .
P7 O9 1.511(4) .
P7 O32 1.522(3) .
P7 O33 1.541(3) .
P7 O35 1.550(3) .
P8 O11 1.496(4) .
P8 O43 1.535(3) .
P8 O44 1.541(3) .
P8 O42 1.545(3) .
P9 O12 1.495(3) .
P9 O23 1.533(3) .
P9 O25 1.540(3) .
P9 O48 1.548(3) .
P10 O13 1.503(4) .
P10 O28 1.513(4) .
P10 O27 1.534(3) .
P10 O24 1.546(4) .
P11 O14 1.485(3) .
P11 O46 1.535(3) .
P11 O26 1.545(4) .
P11 O45 1.547(3) .
P12 O40 1.492(4) .
P12 O38 1.535(3) .
P12 O39 1.536(3) .
P12 O41 1.543(3) .
Al1 O28 1.712(4) .
Al1 O38 1.714(3) .
Al1 O22 1.728(4) .
Al1 O23 1.753(3) .
Al2 O32 1.721(4) .
Al2 O16 1.726(4) .
Al2 O17 1.731(3) .
Al2 O18 1.753(4) .
Al3 O47 1.726(3) 1_455
Al3 O45 1.734(3) .
Al3 O33 1.737(3) .
Al3 O30 1.739(4) .
Al4 O26 1.717(4) 1_655
Al4 O21 1.735(3) .
Al4 O25 1.742(3) .
Al4 O19 1.749(3) .
Al5 O42 1.725(3) .
Al5 O15 1.733(4) .
Al5 O34 1.746(3) .
Al5 O41 1.755(3) 1_556
Al6 O39 1.718(4) 1_556
Al6 O35 1.728(3) .
Al6 O36 1.730(4) .
Al6 O43 1.754(4) 1_455
Al7 O44 1.727(4) 1_554
Al7 O48 1.732(3) .
Al7 O24 1.732(3) 1_655
Al7 O37 1.736(3) 1_654
Al8 O20 1.694(4) .
Al8 O29 1.739(4) .
Al8 O27 1.739(3) .
Al8 O46 1.742(4) .
O1 H1O 0.9484 .
O2 H2O 0.9418 .
O3 H3O 0.9379 .
O4 H4O 0.9456 .
O24 Al7 1.732(3) 1_455
O26 Al4 1.717(4) 1_455
O37 Al7 1.736(3) 1_456
O39 Al6 1.718(4) 1_554
O41 Al5 1.755(3) 1_554
O43 Al6 1.754(4) 1_655
O44 Al7 1.727(4) 1_556
O47 Al3 1.726(3) 1_655
C1 C2 1.3900 .
C1 C6 1.3900 .
C1 C7 1.518(5) .
C2 C3 1.3900 .
C2 H2 0.9300 .
C3 C4 1.3900 .
C3 H3 0.9300 .
C4 C5 1.3900 .
C4 H4 0.9300 .
C5 C6 1.3900 .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.494(7) .
C7 N1 1.520(6) .
C7 H7 0.9800 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
N1 H1A 0.8900 .
N1 H1B 0.8900 .
N1 H1C 0.8900 .
C9 C10 1.3900 .
C9 C14 1.3900 .
C9 C15 1.514(6) .
C10 C11 1.3900 .
C10 H10 0.9300 .
C11 C12 1.3900 .
C11 H11 0.9300 .
C12 C13 1.3900 .
C12 H12 0.9300 .
C13 C14 1.3900 .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 N2 1.504(6) .
C15 C16 1.513(8) .
C15 H15 0.9800 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
N2 H2A 0.8900 .
N2 H2B 0.8900 .
N2 H2C 0.8900 .
C17 C18 1.3900 .
C17 C22 1.3900 .
C17 C23 1.517(6) .
C18 C19 1.3900 .
C18 H18 0.9300 .
C19 C20 1.3900 .
C19 H19 0.9300 .
C20 C21 1.3900 .
C20 H20 0.9300 .
C21 C22 1.3900 .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.494(8) .
C23 N3 1.526(6) .
C23 H23 0.9800 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
N3 H3A 0.8900 .
N3 H3B 0.8900 .
N3 H3C 0.8900 .
C25 C26 1.3900 .
C25 C30 1.3900 .
C25 C31 1.511(6) .
C26 C27 1.3900 .
C26 H26 0.9300 .
C27 C28 1.3900 .
C27 H27 0.9300 .
C28 C29 1.3900 .
C28 H28 0.9300 .
C29 C30 1.3900 .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 N4 1.501(6) .
C31 C32 1.505(7) .
C31 H31 0.9800 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
N4 H4A 0.8900 .
N4 H4B 0.8900 .
N4 H4C 0.8900 .
C33 C34 1.3900 .
C33 C38 1.3900 .
C33 C39 1.492(6) .
C34 C35 1.3900 .
C34 H34 0.9300 .
C35 C36 1.3900 .
C35 H35 0.9300 .
C36 C37 1.3900 .
C36 H36 0.9300 .
C37 C38 1.3900 .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 N5 1.492(6) .
C39 C40 1.544(8) .
C39 H39 0.9800 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
N5 H5A 0.8900 .
N5 H5B 0.8900 .
N5 H5C 0.8900 .
C41 C42 1.3900 .
C41 C46 1.3900 .
C41 C47 1.511(6) .
C42 C43 1.3900 .
C42 H42 0.9300 .
C43 C44 1.3900 .
C43 H43 0.9300 .
C44 C45 1.3900 .
C44 H44 0.9300 .
C45 C46 1.3900 .
C45 H45 0.9300 .
C46 H46 0.9300 .
C47 N6 1.498(6) .
C47 C48 1.529(8) .
C47 H47 0.9800 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
N6 H6A 0.8900 .
N6 H6B 0.8900 .
N6 H6C 0.8900 .
C49 C50 1.3900 .
C49 C54 1.3900 .
C49 C55 1.524(6) .
C50 C51 1.3900 .
C50 H50 0.9300 .
C51 C52 1.3900 .
C51 H51 0.9300 .
C52 C53 1.3900 .
C52 H52 0.9300 .
C53 C54 1.3900 .
C53 H53 0.9300 .
C54 H54 0.9300 .
C55 N7 1.486(7) .
C55 C56 1.515(9) .
C55 H55 0.9800 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
N7 H7A 0.8900 .
N7 H7B 0.8900 .
N7 H7C 0.8900 .
C57 C58 1.3900 .
C57 C62 1.3900 .
C57 C63 1.513(6) .
C58 C59 1.3900 .
C58 H58 0.9300 .
C59 C60 1.3900 .
C59 H59 0.9300 .
C60 C61 1.3900 .
C60 H60 0.9300 .
C61 C62 1.3900 .
C61 H61 0.9300 .
C62 H62 0.9300 .
C63 N8 1.509(6) .
C63 C64 1.534(8) .
C63 H63 0.9800 .
C64 H64A 0.9600 .
C64 H64B 0.9600 .
C64 H64C 0.9600 .
N8 H8D 0.8900 .
N8 H8E 0.8900 .
N8 H8F 0.8900 .
O1W H5W1 1.0022 .
O1W H5W2 0.9689 .
O2W H6W1 0.9502 .
O2W H6W2 1.0019 .
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 O33 0.89 2.31 3.092(5) 146.3 .
N1 H1A O35 0.89 2.38 3.192(5) 151.2 .
N1 H1B O10 0.89 1.85 2.731(5) 168.5 .
N1 H1C O8 0.89 2.03 2.895(6) 163.7 1_455
N2 H2A O11 0.89 1.91 2.791(5) 169.2 1_455
N2 H2B O9 0.89 1.98 2.868(6) 177.6 .
N2 H2C O5 0.89 1.90 2.786(6) 176.0 1_455
N3 H3A O12 0.89 1.96 2.839(5) 168.8 1_456
N3 H3B O11 0.89 2.11 2.950(5) 158.1 1_455
N3 H3C O40 0.89 1.88 2.767(5) 172.5 1_456
N4 H4A O8 0.89 2.14 3.000(6) 160.9 .
N4 H4B O6 0.89 1.91 2.791(6) 172.3 .
N4 H4C O14 0.89 2.24 3.088(6) 158.6 1_655
N4 H4C O45 0.89 2.38 3.083(5) 135.6 1_655
N5 H5A O7 0.89 1.88 2.769(5) 173.0 1_556
N5 H5B O41 0.89 2.19 3.028(6) 157.6 1_556
N5 H5C O10 0.89 1.94 2.833(6) 176.7 1_655
N5 H5C O37 0.89 2.56 3.015(5) 112.7 1_655
N6 H6A O27 0.89 2.34 3.114(6) 146.0 .
N6 H6A O24 0.89 2.35 3.158(5) 150.7 .
N6 H6B O12 0.89 2.00 2.815(5) 152.6 1_455
N6 H6C O31 0.89 1.86 2.722(5) 161.6 .
N7 H7A O5 0.89 1.87 2.745(5) 165.4 .
N7 H7B O31 0.89 1.95 2.807(6) 160.8 1_655
N7 H7C O19 0.89 2.37 3.115(5) 141.2 .
N7 H7C O17 0.89 2.43 3.138(5) 136.8 .
N8 H8D O14 0.89 1.87 2.749(5) 167.2 1_655
N8 H8E O7 0.89 1.94 2.809(6) 166.2 .
N8 H8F O13 0.89 1.99 2.882(5) 176.4 1_655
O1 H1O O1W 0.95 1.71 2.576(6) 149.7 .
O4 H4O O13 0.95 1.95 2.660(5) 130.0 1_556
O1W H5W1 O43 1.00 2.19 3.087(5) 148.9 1_455
O1W H5W2 O40 0.97 1.78 2.734(6) 165.6 1_556
O2W H6W2 O6 1.00 2.27 2.950(6) 124.5 .
O2W H6W2 O20 1.00 2.45 3.438(6) 169.5 .
O2W H6W2 O46 1.00 2.61 3.120(5) 111.9 .
