#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:41:41 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286113 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/69/7246911.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_7246911
loop_
_publ_author_name
'Budzikur-Maciąg, Daria'
'Kinzhybalo, Vasyl'
'Ślepokura, Katarzyna'
_publ_section_title
;
 Structural variety and dehydration in 3-aminopyridine--hypodiphosphoric
 acid--water system
;
_journal_issue                   26
_journal_name_full               CrystEngComm
_journal_page_first              3826
_journal_page_last               3836
_journal_paper_doi               10.1039/D3CE00186E
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety
'2(C5 N2 H7), (H2 P2 O6), 0.5(H4 P2 O6), (H2 O)'
_chemical_formula_sum            'C10 H20 N4 O10 P3'
_chemical_formula_weight         449.21
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   dual
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-05-15 deposited with the CCDC.	2023-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                97.39(2)
_cell_angle_beta                 101.51(2)
_cell_angle_gamma                113.55(2)
_cell_formula_units_Z            2
_cell_length_a                   9.641(2)
_cell_length_b                   9.739(2)
_cell_length_c                   11.262(2)
_cell_measurement_reflns_used    19689
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      42.6630
_cell_measurement_theta_min      1.8840
_cell_volume                     924.0(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      240(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.790
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.790
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45055
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.790
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         48.040
_diffrn_reflns_theta_min         1.897
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.381
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       plate
_exptl_crystal_F_000             466
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.131
_refine_diff_density_max         0.613
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         14010
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0576P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1255
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8479
_reflns_number_total             14010
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00186e4.cif
_cod_data_source_block           3AminoPyr11_07_240_00
_cod_depositor_comments
'Adding full bibliography for 7246911--7246916.cif.'
_cod_original_cell_volume        924.0(3)
_cod_database_code               7246911
_shelx_shelxl_version_number     2016/6
_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   0.904
_shelx_estimated_absorpt_t_max   0.952
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
P1A P 0.11790(2) 0.30369(2) 0.90741(2) 0.01696(5) Uani 1 1 d . . . . .
O1A O 0.22533(7) 0.43791(7) 1.01477(6) 0.02201(12) Uani 1 1 d . . . . .
O2A O 0.19986(8) 0.25913(7) 0.81780(6) 0.02281(12) Uani 1 1 d . . . . .
O3A O 0.02504(9) 0.15623(8) 0.95180(7) 0.02760(14) Uani 1 1 d . . . . .
H3PA H 0.0226(17) 0.1762(16) 1.0184(14) 0.041(4) Uiso 1 1 d . . . . .
P2A P -0.05585(2) 0.36454(2) 0.80089(2) 0.01765(5) Uani 1 1 d . . . . .
O4A O 0.02855(8) 0.52639(7) 0.78760(7) 0.02592(13) Uani 1 1 d . . . . .
O5A O -0.14702(8) 0.24073(8) 0.68218(6) 0.02736(13) Uani 1 1 d . . . . .
O6A O -0.17512(8) 0.34805(8) 0.88030(7) 0.02792(14) Uani 1 1 d . . . . .
H6PA H -0.1741(16) 0.4351(16) 0.9143(14) 0.044(4) Uiso 1 1 d . . . . .
P1B P 0.09783(2) -0.01802(2) 0.55087(2) 0.01800(5) Uani 1 1 d . . . . .
O1B O 0.25020(8) 0.09367(8) 0.53777(7) 0.02865(14) Uani 1 1 d . . . . .
O2B O 0.05925(8) -0.18884(7) 0.50356(6) 0.02610(13) Uani 1 1 d . . . . .
H2PB H 0.099(3) -0.213(3) 0.420(3) 0.119(8) Uiso 1 1 d . . . . .
O3B O 0.08882(8) -0.00382(7) 0.68740(6) 0.02461(13) Uani 1 1 d . . . . .
H3PB H 0.133(2) 0.110(2) 0.7315(19) 0.088(6) Uiso 1 1 d . . . . .
N1B N 0.46097(11) 0.28242(13) 0.44157(10) 0.0421(2) Uani 1 1 d D . . . .
H1NB H 0.3854(19) 0.2107(18) 0.4622(16) 0.058(5) Uiso 1 1 d . . . . .
C2B C 0.42228(11) 0.34610(13) 0.34971(10) 0.0351(2) Uani 1 1 d D . . . .
H2B H 0.316343 0.309550 0.304628 0.042 Uiso 1 1 calc R U . . .
C3B C 0.53954(11) 0.46694(12) 0.32094(9) 0.03062(19) Uani 1 1 d D . . . .
N3B N 0.50307(11) 0.53609(13) 0.23044(10) 0.0412(2) Uani 1 1 d D . . . .
H3B1 H 0.4015(18) 0.4832(17) 0.1683(15) 0.053(4) Uiso 1 1 d . . . . .
H3B2 H 0.5934(19) 0.6220(17) 0.2092(15) 0.054(4) Uiso 1 1 d . . . . .
C4B C 0.69532(11) 0.51780(14) 0.39263(10) 0.0358(2) Uani 1 1 d D . . . .
H4B H 0.777028 0.601140 0.377806 0.043 Uiso 1 1 calc R U . . .
C5B C 0.72888(13) 0.44636(16) 0.48434(11) 0.0449(3) Uani 1 1 d D . . . .
H5B H 0.833653 0.478911 0.530565 0.054 Uiso 1 1 calc R U . . .
C6B C 0.60887(14) 0.32700(17) 0.50848(12) 0.0495(3) Uani 1 1 d D . . . .
H6B H 0.630775 0.277608 0.571179 0.059 Uiso 1 1 calc R U . . .
N1A N 0.3365(7) 0.7461(10) 0.8668(9) 0.0309(10) Uani 0.501(9) 1 d D U P A 1
C2A C 0.3465(4) 0.8425(6) 0.7911(5) 0.0294(10) Uani 0.501(9) 1 d D U P A 1
H2A H 0.256256 0.827252 0.730052 0.035 Uiso 0.501(9) 1 calc R U P A 1
C3A C 0.4913(4) 0.9663(4) 0.8028(4) 0.0301(7) Uani 0.501(9) 1 d D U P A 1
N3A N 0.5050(4) 1.0671(6) 0.7285(5) 0.0499(11) Uani 0.501(9) 1 d D U P A 1
H3A1 H 0.422716 1.055712 0.671979 0.060 Uiso 0.501(9) 1 calc R U P A 1
H3A2 H 0.596079 1.143239 0.737279 0.060 Uiso 0.501(9) 1 calc R U P A 1
C4A C 0.6217(4) 0.9790(5) 0.8932(4) 0.0315(9) Uani 0.501(9) 1 d D U P A 1
H4A H 0.722388 1.056096 0.900185 0.038 Uiso 0.501(9) 1 calc R U P A 1
C5A C 0.6041(7) 0.8801(8) 0.9715(6) 0.0339(12) Uani 0.501(9) 1 d D U P A 1
H5A H 0.691845 0.891789 1.033564 0.041 Uiso 0.501(9) 1 calc R U P A 1
C6A C 0.4577(8) 0.7635(8) 0.9590(6) 0.0316(11) Uani 0.501(9) 1 d D U P A 1
H6A H 0.443463 0.697594 1.014229 0.038 Uiso 0.501(9) 1 calc R U P A 1
N1X N 0.3275(6) 0.7374(10) 0.8474(9) 0.0291(9) Uani 0.499(9) 1 d D U P A 2
C2X C 0.3454(4) 0.8263(6) 0.7653(5) 0.0285(9) Uani 0.499(9) 1 d D U P A 2
H2X H 0.257374 0.813451 0.702983 0.034 Uiso 0.499(9) 1 calc R U P A 2
C3X C 0.4953(4) 0.9386(4) 0.7719(4) 0.0288(7) Uani 0.499(9) 1 d D U P A 2
N3X N 0.5173(4) 1.0253(5) 0.6863(5) 0.0453(9) Uani 0.499(9) 1 d D U P A 2
H3X1 H 0.437562 1.011671 0.625987 0.054 Uiso 0.499(9) 1 calc R U P A 2
H3X2 H 0.611064 1.094544 0.691710 0.054 Uiso 0.499(9) 1 calc R U P A 2
C4X C 0.6213(5) 0.9510(5) 0.8668(5) 0.0345(9) Uani 0.499(9) 1 d D U P A 2
H4X H 0.723865 1.024521 0.874257 0.041 Uiso 0.499(9) 1 calc R U P A 2
C5X C 0.5965(7) 0.8569(8) 0.9488(6) 0.0335(11) Uani 0.499(9) 1 d D U P A 2
H5X H 0.681271 0.868702 1.013981 0.040 Uiso 0.499(9) 1 calc R U P A 2
C6X C 0.4472(8) 0.7450(8) 0.9358(6) 0.0308(10) Uani 0.499(9) 1 d D U P A 2
H6X H 0.430047 0.675526 0.988044 0.037 Uiso 0.499(9) 1 calc R U P A 2
O1W O 0.04777(10) 0.22825(9) 1.18677(8) 0.03582(17) Uani 1 1 d DG . . . .
H1W1 H -0.002002 0.155953 1.216328 0.045(4) Uiso 1 1 d DG . . . .
H1W2 H 0.020972 0.298691 1.200257 0.057(5) Uiso 1 1 d DG . . . .
H1N H 0.237(2) 0.664(2) 0.8414(17) 0.074(6) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_publ_flag
O1A P1A O2A 114.51(4) . . yes
O1A P1A O3A 112.15(4) . . yes
O2A P1A O3A 107.32(4) . . yes
O1A P1A P2A 108.11(3) . . yes
O2A P1A P2A 107.27(3) . . yes
O3A P1A P2A 107.13(4) . . yes
P1A O2A H3PB 123.9(8) . . ?
P1A O3A H3PA 111.5(11) . . ?
O4A P2A O5A 117.05(5) . . yes
O4A P2A O6A 112.80(4) . . yes
O5A P2A O6A 105.72(5) . . yes
O4A P2A P1A 107.98(4) . . yes
O5A P2A P1A 108.03(4) . . yes
O6A P2A P1A 104.47(3) . . yes
P2A O6A H6PA 115.0(9) . . ?
O1B P1B O2B 114.43(5) . . yes
O1B P1B O3B 113.34(5) . . yes
O2B P1B O3B 104.78(4) . . yes
O1B P1B P1B 110.91(4) . 2_556 yes
O2B P1B P1B 106.89(4) . 2_556 yes
O3B P1B P1B 105.85(3) . 2_556 yes
P1B O2B H2PB 114.9(12) . . ?
P1B O3B H3PB 110.0(11) . . ?
C6B N1B C2B 123.39(10) . . ?
C6B N1B H1NB 117.6(11) . . ?
C2B N1B H1NB 118.9(11) . . ?
N1B C2B C3B 119.87(9) . . ?
N1B C2B H2B 120.1 . . ?
C3B C2B H2B 120.1 . . ?
N3B C3B C2B 121.03(9) . . ?
N3B C3B C4B 121.50(9) . . ?
C2B C3B C4B 117.42(9) . . ?
C3B N3B H3B1 119.4(9) . . ?
C3B N3B H3B2 118.8(9) . . ?
H3B1 N3B H3B2 118.3(12) . . ?
C5B C4B C3B 120.31(9) . . ?
C5B C4B H4B 119.8 . . ?
C3B C4B H4B 119.8 . . ?
C4B C5B C6B 119.92(10) . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
N1B C6B C5B 119.05(10) . . ?
N1B C6B H6B 120.5 . . ?
C5B C6B H6B 120.5 . . ?
C6A N1A C2A 123.56(19) . . ?
C6A N1A H1N 126.5(12) . . ?
C2A N1A H1N 109.8(12) . . ?
N1A C2A C3A 120.01(16) . . ?
N1A C2A H2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
N3A C3A C2A 121.46(17) . . ?
N3A C3A C4A 121.66(17) . . ?
C2A C3A C4A 116.87(15) . . ?
C3A N3A H3A1 120.0 . . ?
C3A N3A H3A2 120.0 . . ?
H3A1 N3A H3A2 120.0 . . ?
C5A C4A C3A 120.73(16) . . ?
C5A C4A H4A 119.6 . . ?
C3A C4A H4A 119.6 . . ?
C4A C5A C6A 119.96(17) . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
N1A C6A C5A 118.62(17) . . ?
N1A C6A H6A 120.7 . . ?
C5A C6A H6A 120.7 . . ?
C2X N1X C6X 123.51(18) . . ?
C2X N1X H1N 121.1(13) . . ?
C6X N1X H1N 115.1(13) . . ?
N1X C2X C3X 120.11(16) . . ?
N1X C2X H2X 119.9 . . ?
C3X C2X H2X 119.9 . . ?
N3X C3X C2X 121.11(17) . . ?
N3X C3X C4X 121.92(17) . . ?
C2X C3X C4X 116.89(15) . . ?
C3X N3X H3X1 120.0 . . ?
C3X N3X H3X2 120.0 . . ?
H3X1 N3X H3X2 120.0 . . ?
C5X C4X C3X 120.71(16) . . ?
C5X C4X H4X 119.6 . . ?
C3X C4X H4X 119.6 . . ?
C4X C5X C6X 120.01(17) . . ?
C4X C5X H5X 120.0 . . ?
C6X C5X H5X 120.0 . . ?
N1X C6X C5X 118.62(17) . . ?
N1X C6X H6X 120.7 . . ?
C5X C6X H6X 120.7 . . ?
H1W1 O1W H1W2 109.8 . . ?
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
P1A O1A 1.5017(8) . yes
P1A O2A 1.5202(7) . yes
P1A O3A 1.5651(8) . yes
P1A P2A 2.1842(5) . yes
O2A H3PB 1.45(2) . ?
O3A H3PA 0.758(15) . ?
P2A O4A 1.5012(8) . yes
P2A O5A 1.5110(9) . yes
P2A O6A 1.5645(8) . yes
O6A H6PA 0.880(14) . ?
P1B O1B 1.4879(8) . yes
P1B O2B 1.5454(8) . yes
P1B O3B 1.5489(7) . yes
P1B P1B 2.1827(6) 2_556 yes
O2B H2PB 1.12(3) . ?
O3B H3PB 1.03(2) . ?
N1B C6B 1.3349(14) . ?
N1B C2B 1.3379(13) . ?
N1B H1NB 0.880(16) . ?
C2B C3B 1.3961(13) . ?
C2B H2B 0.9400 . ?
C3B N3B 1.3560(12) . ?
C3B C4B 1.4042(13) . ?
N3B H3B1 0.972(15) . ?
N3B H3B2 1.033(16) . ?
C4B C5B 1.3737(14) . ?
C4B H4B 0.9400 . ?
C5B C6B 1.3769(15) . ?
C5B H5B 0.9400 . ?
C6B H6B 0.9400 . ?
N1A C6A 1.3356(18) . ?
N1A C2A 1.3358(18) . ?
N1A H1N 0.927(19) . ?
C2A C3A 1.4007(16) . ?
C2A H2A 0.9400 . ?
C3A N3A 1.3539(16) . ?
C3A C4A 1.4018(17) . ?
N3A H3A1 0.8700 . ?
N3A H3A2 0.8700 . ?
C4A C5A 1.3717(17) . ?
C4A H4A 0.9400 . ?
C5A C6A 1.3789(18) . ?
C5A H5A 0.9400 . ?
C6A H6A 0.9400 . ?
N1X C2X 1.3353(18) . ?
N1X C6X 1.3355(18) . ?
N1X H1N 0.861(18) . ?
C2X C3X 1.4010(16) . ?
C2X H2X 0.9400 . ?
C3X N3X 1.3539(16) . ?
C3X C4X 1.4013(17) . ?
N3X H3X1 0.8700 . ?
N3X H3X2 0.8700 . ?
C4X C5X 1.3718(18) . ?
C4X H4X 0.9400 . ?
C5X C6X 1.3790(18) . ?
C5X H5X 0.9400 . ?
C6X H6X 0.9400 . ?
O1W H1W1 0.8311 . ?
O1W H1W2 0.8312 . ?
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
O3A H3PA O1W 0.758(15) 1.839(16) 2.5906(12) 171.3(16) .
O6A H6PA O1A 0.880(14) 1.674(15) 2.5253(10) 161.9(14) 2_567
O2B H2PB O5A 1.12(3) 1.36(3) 2.4745(10) 179(2) 2_556
O3B H3PB O2A 1.03(2) 1.45(2) 2.4648(12) 167.8(19) .
N1A H1N O4A 0.927(19) 1.832(18) 2.750(5) 170.3(17) .
N3A H3A1 O1B 0.87 2.20 3.043(4) 164.7 1_565
N3A H3A2 O5A 0.87 2.51 3.283(4) 148.2 1_665
N3A H3A2 O6A 0.87 2.38 3.142(4) 145.9 1_665
C4A H4A O3A 0.94 2.59 3.443(4) 151.1 1_665
C6A H6A O1A 0.94 2.56 3.296(5) 134.9 .
N1X H1N O4A 0.861(18) 1.832(18) 2.668(5) 163.2(18) .
N3X H3X1 O1B 0.87 2.35 3.132(4) 149.5 1_565
N3X H3X2 O5A 0.87 2.23 3.089(4) 170.1 1_665
C2X H2X O2B 0.94 2.63 3.555(5) 166.9 1_565
C4X H4X O3A 0.94 2.56 3.445(4) 156.7 1_665
C6X H6X O1A 0.94 2.47 3.262(4) 141.8 .
N1B H1NB O1B 0.880(16) 1.797(16) 2.6623(13) 167.2(16) .
N3B H3B1 O1A 0.972(15) 2.026(16) 2.9571(14) 159.9(12) 1_554
N3B H3B2 O2A 1.033(16) 1.974(16) 2.9682(14) 160.6(13) 2_666
C2B H2B O1W 0.94 2.41 3.3502(17) 177.1 1_554
C4B H4B O2B 0.94 2.62 3.3698(17) 137.1 1_665
C6B H6B O5A 0.94 2.44 3.1996(15) 138.1 1_655
O1W H1W1 O3B 0.83 1.96 2.786 170.0 2_557
O1W H1W2 O4A 0.83 1.94 2.7653(11) 171.6 2_567
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
O1A P1A P2A O4A 43.59(5) . . . . yes
O2A P1A P2A O4A -80.38(5) . . . . yes
O3A P1A P2A O4A 164.66(4) . . . . yes
O1A P1A P2A O5A 171.07(4) . . . . yes
O2A P1A P2A O5A 47.09(4) . . . . yes
O3A P1A P2A O5A -67.87(5) . . . . yes
O1A P1A P2A O6A -76.71(4) . . . . yes
O2A P1A P2A O6A 159.32(4) . . . . yes
O3A P1A P2A O6A 44.35(5) . . . . yes
C6B N1B C2B C3B -0.8(2) . . . . ?
N1B C2B C3B N3B -178.28(12) . . . . ?
N1B C2B C3B C4B -0.82(18) . . . . ?
N3B C3B C4B C5B 179.54(13) . . . . ?
C2B C3B C4B C5B 2.09(19) . . . . ?
C3B C4B C5B C6B -1.8(2) . . . . ?
C2B N1B C6B C5B 1.2(2) . . . . ?
C4B C5B C6B N1B 0.1(2) . . . . ?
C6A N1A C2A C3A 2.8(17) . . . . ?
N1A C2A C3A N3A -179.2(8) . . . . ?
N1A C2A C3A C4A 2.0(10) . . . . ?
N3A C3A C4A C5A 176.9(5) . . . . ?
C2A C3A C4A C5A -4.4(8) . . . . ?
C3A C4A C5A C6A 2.2(11) . . . . ?
C2A N1A C6A C5A -5.1(18) . . . . ?
C4A C5A C6A N1A 2.6(14) . . . . ?
C6X N1X C2X C3X -2.4(16) . . . . ?
N1X C2X C3X N3X 177.0(8) . . . . ?
N1X C2X C3X C4X 0.2(10) . . . . ?
N3X C3X C4X C5X -177.0(5) . . . . ?
C2X C3X C4X C5X -0.3(7) . . . . ?
C3X C4X C5X C6X 2.3(11) . . . . ?
C2X N1X C6X C5X 4.4(18) . . . . ?
C4X C5X C6X N1X -4.3(14) . . . . ?
O1B P1B P1B O1B 180.0 . . 2_556 2_556 yes
O2B P1B P1B O1B 54.63(5) . . 2_556 2_556 yes
O3B P1B P1B O1B -56.68(5) . . 2_556 2_556 yes
O1B P1B P1B O2B -54.63(5) . . 2_556 2_556 yes
O2B P1B P1B O2B 180.000(0) . . 2_556 2_556 yes
O3B P1B P1B O2B 68.69(5) . . 2_556 2_556 yes
O1B P1B P1B O3B 56.68(5) . . 2_556 2_556 yes
O2B P1B P1B O3B -68.69(5) . . 2_556 2_556 yes
O3B P1B P1B O3B 180.000(0) . . 2_556 2_556 yes
