#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:49:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179025 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/23/4122393.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_4122393
loop_
_publ_author_name
'Jiang, Yanfeng'
'Chakarawet, Khetpakorn'
'Kohout, Andrea Laura'
'Nava, Matthew'
'Marino, Nadia'
'Cummins, Christopher C.'
_publ_section_title
;
 Dihydrogen Tetrametaphosphate, [P4O12H2](2-): Synthesis, Solubilization
 in Organic Media, Preparation of its Anhydride [P4O11](2-) and Acidic
 Methyl Ester, and Conversion to Tetrametaphosphate Metal Complexes via
 Protonolysis.
;
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11894
_journal_page_last               11897
_journal_paper_doi               10.1021/ja5058339
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C72 H62 N2 O12 P8'
_chemical_formula_weight         1394.99
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.9148(9)
_cell_length_b                   16.3924(7)
_cell_length_c                   19.9502(9)
_cell_measurement_temperature    100(2)
_cell_volume                     6512.8(5)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            75134
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.579
_diffrn_reflns_theta_min         1.906
_exptl_absorpt_coefficient_mu    0.281
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         9957
_refine_ls_number_restraints     194
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0501P)²+3.8045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1039
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8381
_reflns_number_total             9957
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1.cif
_cod_data_source_block           x813135
_cod_depositor_comments
'Adding full bibliography for 4122390--4122394.cif.'
_cod_database_code               4122393
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.872
_shelx_estimated_absorpt_t_max   0.920
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
N1 N 0.17865(6) 0.54495(7) 0.82579(6) 0.0195(2) Uani 1 1 d . . . . .
P3 P 0.24775(2) 0.58879(2) 0.81180(2) 0.01383(7) Uani 1 1 d . . . . .
C311 C 0.23779(7) 0.65454(9) 0.74005(7) 0.0218(3) Uani 1 1 d . . . . .
C312 C 0.28466(8) 0.71570(10) 0.72643(9) 0.0332(4) Uani 1 1 d . . . . .
H312 H 0.3215 0.7244 0.7559 0.040 Uiso 1 1 calc R U . . .
C313 C 0.27713(11) 0.76390(12) 0.66940(10) 0.0488(6) Uani 1 1 d . . . . .
H313 H 0.3090 0.8055 0.6600 0.059 Uiso 1 1 calc R U . . .
C314 C 0.22405(13) 0.75167(14) 0.62675(9) 0.0566(7) Uani 1 1 d . . . . .
H314 H 0.2194 0.7847 0.5879 0.068 Uiso 1 1 calc R U . . .
C315 C 0.17721(12) 0.69143(13) 0.64006(8) 0.0496(6) Uani 1 1 d . . . . .
H315 H 0.1406 0.6834 0.6103 0.059 Uiso 1 1 calc R U . . .
C316 C 0.18347(9) 0.64221(11) 0.69711(8) 0.0331(4) Uani 1 1 d . . . . .
H316 H 0.1512 0.6010 0.7064 0.040 Uiso 1 1 calc R U . . .
C321 C 0.28010(6) 0.65062(7) 0.87867(6) 0.0155(2) Uani 1 1 d . . . . .
C322 C 0.25081(7) 0.72702(8) 0.89003(8) 0.0224(3) Uani 1 1 d . . . . .
H322 H 0.2177 0.7471 0.8600 0.027 Uiso 1 1 calc R U . . .
C323 C 0.26993(8) 0.77345(9) 0.94491(8) 0.0272(3) Uani 1 1 d . . . . .
H323 H 0.2488 0.8244 0.9535 0.033 Uiso 1 1 calc R U . . .
C324 C 0.31998(8) 0.74520(9) 0.98716(7) 0.0248(3) Uani 1 1 d . . . . .
H324 H 0.3341 0.7777 1.0239 0.030 Uiso 1 1 calc R U . . .
C325 C 0.34961(8) 0.66990(9) 0.97627(7) 0.0249(3) Uani 1 1 d . . . . .
H325 H 0.3837 0.6510 1.0057 0.030 Uiso 1 1 calc R U . . .
C326 C 0.32964(7) 0.62191(8) 0.92238(7) 0.0201(2) Uani 1 1 d . . . . .
H326 H 0.3495 0.5699 0.9153 0.024 Uiso 1 1 calc R U . . .
C331 C 0.31008(6) 0.51385(7) 0.79100(6) 0.0148(2) Uani 1 1 d . . . . .
C332 C 0.37664(7) 0.53728(8) 0.77824(7) 0.0205(3) Uani 1 1 d . . . . .
H332 H 0.3892 0.5931 0.7813 0.025 Uiso 1 1 calc R U . . .
C333 C 0.42403(7) 0.47909(9) 0.76110(7) 0.0227(3) Uani 1 1 d . . . . .
H333 H 0.4692 0.4949 0.7530 0.027 Uiso 1 1 calc R U . . .
C334 C 0.40552(7) 0.39768(9) 0.75578(7) 0.0214(3) Uani 1 1 d . . . . .
H334 H 0.4380 0.3579 0.7437 0.026 Uiso 1 1 calc R U . . .
C335 C 0.33975(7) 0.37426(8) 0.76799(7) 0.0214(3) Uani 1 1 d . . . . .
H335 H 0.3273 0.3185 0.7640 0.026 Uiso 1 1 calc R U . . .
C336 C 0.29195(7) 0.43188(8) 0.78607(6) 0.0179(2) Uani 1 1 d . . . . .
H336 H 0.2471 0.4155 0.7950 0.021 Uiso 1 1 calc R U . . .
P4 P 0.12376(2) 0.52827(2) 0.88079(2) 0.01387(7) Uani 1 1 d . . . . .
C411 C 0.09007(6) 0.42778(8) 0.86755(7) 0.0167(2) Uani 1 1 d . . . . .
C412 C 0.09088(7) 0.39469(9) 0.80302(7) 0.0215(3) Uani 1 1 d . . . . .
H412 H 0.1096 0.4245 0.7667 0.026 Uiso 1 1 calc R U . . .
C413 C 0.06374(7) 0.31711(9) 0.79267(9) 0.0292(3) Uani 1 1 d . . . . .
H413 H 0.0645 0.2938 0.7491 0.035 Uiso 1 1 calc R U . . .
C414 C 0.03569(8) 0.27383(9) 0.84544(10) 0.0314(3) Uani 1 1 d . . . . .
H414 H 0.0175 0.2211 0.8378 0.038 Uiso 1 1 calc R U . . .
C415 C 0.03400(8) 0.30702(9) 0.90919(9) 0.0283(3) Uani 1 1 d . . . . .
H415 H 0.0143 0.2775 0.9451 0.034 Uiso 1 1 calc R U . . .
C416 C 0.06141(7) 0.38416(8) 0.92041(7) 0.0218(3) Uani 1 1 d . . . . .
H416 H 0.0606 0.4071 0.9641 0.026 Uiso 1 1 calc R U . . .
C421 C 0.05492(6) 0.59924(8) 0.87622(6) 0.0162(2) Uani 1 1 d . . . . .
C422 C 0.06910(8) 0.68210(9) 0.86780(9) 0.0298(3) Uani 1 1 d . . . . .
H422 H 0.1141 0.6993 0.8609 0.036 Uiso 1 1 calc R U . . .
C423 C 0.01806(8) 0.73938(9) 0.86936(8) 0.0284(3) Uani 1 1 d . . . . .
H423 H 0.0282 0.7957 0.8642 0.034 Uiso 1 1 calc R U . . .
C424 C -0.04774(7) 0.71458(9) 0.87845(7) 0.0227(3) Uani 1 1 d . . . . .
H424 H -0.0827 0.7539 0.8799 0.027 Uiso 1 1 calc R U . . .
C425 C -0.06270(7) 0.63255(9) 0.88543(8) 0.0263(3) Uani 1 1 d . . . . .
H425 H -0.1080 0.6156 0.8910 0.032 Uiso 1 1 calc R U . . .
C426 C -0.01141(7) 0.57475(8) 0.88431(7) 0.0203(2) Uani 1 1 d . . . . .
H426 H -0.0218 0.5185 0.8891 0.024 Uiso 1 1 calc R U . . .
C431 C 0.15421(6) 0.53193(8) 0.96550(6) 0.0163(2) Uani 1 1 d . . . . .
C432 C 0.11890(7) 0.57249(9) 1.01621(7) 0.0216(3) Uani 1 1 d . . . . .
H432 H 0.0787 0.6010 1.0060 0.026 Uiso 1 1 calc R U . . .
C433 C 0.14306(8) 0.57080(10) 1.08171(7) 0.0275(3) Uani 1 1 d . . . . .
H433 H 0.1192 0.5982 1.1162 0.033 Uiso 1 1 calc R U . . .
C434 C 0.20170(9) 0.52925(10) 1.09666(7) 0.0294(3) Uani 1 1 d . . . . .
H434 H 0.2176 0.5277 1.1415 0.035 Uiso 1 1 calc R U . . .
C435 C 0.23749(8) 0.48981(9) 1.04642(7) 0.0271(3) Uani 1 1 d . . . . .
H435 H 0.2779 0.4619 1.0569 0.033 Uiso 1 1 calc R U . . .
C436 C 0.21413(7) 0.49124(8) 0.98072(7) 0.0202(2) Uani 1 1 d . . . . .
H436 H 0.2388 0.4647 0.9463 0.024 Uiso 1 1 calc R U . . .
P1 P -0.04125(2) 0.98231(2) 0.90458(2) 0.02231(8) Uani 1 1 d D U . . .
P2 P 0.07451(2) 0.91615(2) 0.97983(2) 0.02073(8) Uani 1 1 d D U . . .
O1 O 0.03584(11) 0.95707(18) 0.91695(9) 0.0305(6) Uani 0.587(5) 1 d D U P A 1
O2 O -0.06938(19) 0.9976(3) 0.97748(19) 0.0181(6) Uani 0.587(5) 1 d D U P A 1
O11 O -0.07562(14) 0.91346(19) 0.87059(14) 0.0350(6) Uani 0.587(5) 1 d D U P A
1
O12 O -0.03705(17) 1.06268(13) 0.86786(13) 0.0332(7) Uani 0.587(5) 1 d D U P A
1
H12 H -0.0317 1.1006 0.8956 0.050 Uiso 0.587(5) 1 calc R U P A 1
O21 O 0.03192(15) 0.85641(16) 1.01255(16) 0.0281(6) Uani 0.587(5) 1 d D U P A 1
O22 O 0.1428(2) 0.8949(4) 0.9537(3) 0.0301(9) Uani 0.587(5) 1 d D U P A 1
O1A O 0.00897(18) 0.92109(19) 0.93345(19) 0.0317(10) Uani 0.413(5) 1 d D U P A
2
O2A O -0.0868(3) 1.0100(4) 0.9693(3) 0.0227(9) Uani 0.413(5) 1 d D U P A 2
O11A O -0.08450(17) 0.9495(3) 0.85402(18) 0.0351(9) Uani 0.413(5) 1 d D U P A 2
O12A O -0.0032(2) 1.06397(19) 0.88902(18) 0.0295(8) Uani 0.413(5) 1 d D U P A 2
H12A H -0.0047 1.0945 0.9228 0.044 Uiso 0.413(5) 1 calc R U P A 2
O21A O 0.0543(2) 0.8509(2) 1.03304(19) 0.0289(8) Uani 0.413(5) 1 d D U P A 2
O22A O 0.1335(3) 0.9125(5) 0.9428(4) 0.0286(11) Uani 0.413(5) 1 d D U P A 2
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'
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
P4 N1 P3 144.00(8) . .
N1 P3 C331 109.42(6) . .
N1 P3 C321 116.03(6) . .
C331 P3 C321 108.06(6) . .
N1 P3 C311 108.48(7) . .
C331 P3 C311 107.56(6) . .
C321 P3 C311 106.98(6) . .
C316 C311 C312 120.20(14) . .
C316 C311 P3 119.11(12) . .
C312 C311 P3 120.67(12) . .
C313 C312 C311 119.61(19) . .
C313 C312 H312 120.2 . .
C311 C312 H312 120.2 . .
C314 C313 C312 120.4(2) . .
C314 C313 H313 119.8 . .
C312 C313 H313 119.8 . .
C313 C314 C315 120.31(16) . .
C313 C314 H314 119.8 . .
C315 C314 H314 119.8 . .
C314 C315 C316 120.5(2) . .
C314 C315 H315 119.8 . .
C316 C315 H315 119.8 . .
C311 C316 C315 118.99(19) . .
C311 C316 H316 120.5 . .
C315 C316 H316 120.5 . .
C326 C321 C322 119.61(12) . .
C326 C321 P3 121.78(10) . .
C322 C321 P3 118.42(10) . .
C323 C322 C321 120.30(13) . .
C323 C322 H322 119.9 . .
C321 C322 H322 119.9 . .
C324 C323 C322 119.64(13) . .
C324 C323 H323 120.2 . .
C322 C323 H323 120.2 . .
C323 C324 C325 120.60(13) . .
C323 C324 H324 119.7 . .
C325 C324 H324 119.7 . .
C324 C325 C326 120.24(13) . .
C324 C325 H325 119.9 . .
C326 C325 H325 119.9 . .
C325 C326 C321 119.58(12) . .
C325 C326 H326 120.2 . .
C321 C326 H326 120.2 . .
C336 C331 C332 119.70(12) . .
C336 C331 P3 119.77(10) . .
C332 C331 P3 120.52(10) . .
C333 C332 C331 120.00(13) . .
C333 C332 H332 120.0 . .
C331 C332 H332 120.0 . .
C332 C333 C334 120.01(13) . .
C332 C333 H333 120.0 . .
C334 C333 H333 120.0 . .
C335 C334 C333 120.23(12) . .
C335 C334 H334 119.9 . .
C333 C334 H334 119.9 . .
C334 C335 C336 120.32(13) . .
C334 C335 H335 119.8 . .
C336 C335 H335 119.8 . .
C335 C336 C331 119.74(12) . .
C335 C336 H336 120.1 . .
C331 C336 H336 120.1 . .
N1 P4 C431 114.58(6) . .
N1 P4 C411 108.42(6) . .
C431 P4 C411 107.14(6) . .
N1 P4 C421 112.43(6) . .
C431 P4 C421 106.45(6) . .
C411 P4 C421 107.48(6) . .
C416 C411 C412 120.13(12) . .
C416 C411 P4 120.71(10) . .
C412 C411 P4 119.13(10) . .
C411 C412 C413 119.02(14) . .
C411 C412 H412 120.5 . .
C413 C412 H412 120.5 . .
C414 C413 C412 120.61(14) . .
C414 C413 H413 119.7 . .
C412 C413 H413 119.7 . .
C415 C414 C413 120.42(14) . .
C415 C414 H414 119.8 . .
C413 C414 H414 119.8 . .
C414 C415 C416 119.62(15) . .
C414 C415 H415 120.2 . .
C416 C415 H415 120.2 . .
C415 C416 C411 120.19(14) . .
C415 C416 H416 119.9 . .
C411 C416 H416 119.9 . .
C426 C421 C422 119.13(12) . .
C426 C421 P4 122.09(10) . .
C422 C421 P4 118.70(10) . .
C423 C422 C421 120.54(14) . .
C423 C422 H422 119.7 . .
C421 C422 H422 119.7 . .
C424 C423 C422 119.94(14) . .
C424 C423 H423 120.0 . .
C422 C423 H423 120.0 . .
C423 C424 C425 120.15(13) . .
C423 C424 H424 119.9 . .
C425 C424 H424 119.9 . .
C424 C425 C426 120.08(13) . .
C424 C425 H425 120.0 . .
C426 C425 H425 120.0 . .
C421 C426 C425 120.14(13) . .
C421 C426 H426 119.9 . .
C425 C426 H426 119.9 . .
C432 C431 C436 119.84(12) . .
C432 C431 P4 121.74(10) . .
C436 C431 P4 118.40(10) . .
C433 C432 C431 119.68(14) . .
C433 C432 H432 120.2 . .
C431 C432 H432 120.2 . .
C434 C433 C432 120.21(14) . .
C434 C433 H433 119.9 . .
C432 C433 H433 119.9 . .
C433 C434 C435 120.42(13) . .
C433 C434 H434 119.8 . .
C435 C434 H434 119.8 . .
C434 C435 C436 120.03(15) . .
C434 C435 H435 120.0 . .
C436 C435 H435 120.0 . .
C435 C436 C431 119.81(13) . .
C435 C436 H436 120.1 . .
C431 C436 H436 120.1 . .
O11 P1 O12 117.87(15) . .
O11A P1 O1A 114.3(2) . .
O11A P1 O12A 118.1(2) . .
O1A P1 O12A 108.59(19) . .
O11 P1 O2 112.2(2) . .
O12 P1 O2 109.18(18) . .
O11 P1 O1 108.34(14) . .
O12 P1 O1 104.23(14) . .
O2 P1 O1 103.78(14) . .
O11A P1 O2A 109.0(3) . .
O1A P1 O2A 104.3(2) . .
O12A P1 O2A 100.7(3) . .
O21 P2 O22 122.1(2) . .
O22A P2 O21A 123.4(3) . .
O22A P2 O2A 104.0(4) . 5_577
O21A P2 O2A 97.2(3) . 5_577
O22A P2 O1A 112.6(3) . .
O21A P2 O1A 102.6(2) . .
O2A P2 O1A 116.9(2) 5_577 .
O21 P2 O1 110.52(14) . .
O22 P2 O1 105.00(19) . .
O21 P2 O2 108.03(19) . 5_577
O22 P2 O2 115.7(3) . 5_577
O1 P2 O2 90.87(16) . 5_577
P1 O1 P2 132.82(15) . .
P1 O2 P2 129.2(3) . 5_577
P1 O12 H12 109.5 . .
P1 O1A P2 141.6(2) . .
P2 O2A P1 128.7(4) 5_577 .
P1 O12A H12A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 P4 1.5728(11) .
N1 P3 1.5774(11) .
P3 C331 1.7950(13) .
P3 C321 1.7951(13) .
P3 C311 1.8027(13) .
C311 C316 1.395(2) .
C311 C312 1.396(2) .
C312 C313 1.393(2) .
C312 H312 0.9500 .
C313 C314 1.372(4) .
C313 H313 0.9500 .
C314 C315 1.384(4) .
C314 H314 0.9500 .
C315 C316 1.401(2) .
C315 H315 0.9500 .
C316 H316 0.9500 .
C321 C326 1.3983(18) .
C321 C322 1.3999(18) .
C322 C323 1.387(2) .
C322 H322 0.9500 .
C323 C324 1.385(2) .
C323 H323 0.9500 .
C324 C325 1.385(2) .
C324 H324 0.9500 .
C325 C326 1.3902(19) .
C325 H325 0.9500 .
C326 H326 0.9500 .
C331 C336 1.3948(17) .
C331 C332 1.4032(18) .
C332 C333 1.3847(19) .
C332 H332 0.9500 .
C333 C334 1.388(2) .
C333 H333 0.9500 .
C334 C335 1.386(2) .
C334 H334 0.9500 .
C335 C336 1.3888(18) .
C335 H335 0.9500 .
C336 H336 0.9500 .
P4 C431 1.7965(13) .
P4 C411 1.7982(13) .
P4 C421 1.8004(13) .
C411 C416 1.3961(19) .
C411 C412 1.3971(18) .
C412 C413 1.397(2) .
C412 H412 0.9500 .
C413 C414 1.387(3) .
C413 H413 0.9500 .
C414 C415 1.384(2) .
C414 H414 0.9500 .
C415 C416 1.3954(19) .
C415 H415 0.9500 .
C416 H416 0.9500 .
C421 C426 1.3900(18) .
C421 C422 1.3975(19) .
C422 C423 1.384(2) .
C422 H422 0.9500 .
C423 C424 1.384(2) .
C423 H423 0.9500 .
C424 C425 1.384(2) .
C424 H424 0.9500 .
C425 C426 1.3933(19) .
C425 H425 0.9500 .
C426 H426 0.9500 .
C431 C432 1.4000(18) .
C431 C436 1.4005(19) .
C432 C433 1.393(2) .
C432 H432 0.9500 .
C433 C434 1.385(2) .
C433 H433 0.9500 .
C434 C435 1.389(2) .
C434 H434 0.9500 .
C435 C436 1.3911(19) .
C435 H435 0.9500 .
C436 H436 0.9500 .
P1 O11A 1.431(3) .
P1 O11 1.484(2) .
P1 O12 1.510(2) .
P1 O1A 1.529(2) .
P1 O12A 1.569(3) .
P1 O2 1.579(4) .
P1 O1 1.609(2) .
P1 O2A 1.641(6) .
P2 O22A 1.389(6) .
P2 O21 1.451(2) .
P2 O22 1.497(4) .
P2 O21A 1.559(3) .
P2 O2A 1.599(7) 5_577
P2 O1A 1.602(2) .
P2 O1 1.6177(18) .
P2 O2 1.654(4) 5_577
O2 P2 1.654(4) 5_577
O12 H12 0.8400 .
O2A P2 1.599(7) 5_577
O12A H12A 0.8400 .
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
O12 H12 O21 0.84 1.96 2.731(5) 151.8 5_577
