#------------------------------------------------------------------------------
#$Date: 2022-06-02 01:44:46 +0300 (Thu, 02 Jun 2022) $
#$Revision: 275726 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/50/7245026.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_7245026
loop_
_publ_author_name
'Budzikur, Daria'
'Kinzhybalo, Vasyl'
'Ślepokura, Katarzyna'
_publ_section_title
;
 Crystal engineering and structural diversity of 2-aminopyridinium
 hypodiphosphates obtained by crystallization and dehydration
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00261B
_journal_year                    2022
_chemical_formula_moiety
'4(C5 H7 N2), 2(H3 P2 O6), (H2 P2 O6), 0.1(H2 O)'
_chemical_formula_sum            'C20 H36.2 N8 O18.1 P6'
_chemical_formula_weight         864.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-02-24 deposited with the CCDC.	2022-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.61(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.706(5)
_cell_length_b                   10.656(4)
_cell_length_c                   24.802(7)
_cell_measurement_reflns_used    13370
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.3890
_cell_measurement_theta_min      3.2340
_cell_volume                     3598(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(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 0.993
_diffrn_measured_fraction_theta_max 0.970
_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           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.1243
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            86594
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         74.824
_diffrn_reflns_theta_min         3.246
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.556
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_description       plate
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.068
_exptl_crystal_size_mid          0.029
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         7170
_refine_ls_number_restraints     446
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1628
_refine_ls_R_factor_gt           0.0802
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1198P)²+6.1134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2169
_refine_ls_wR_factor_ref         0.2674
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3580
_reflns_number_total             7170
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00261b4.cif
_cod_data_source_block           2ampyr11-dehh
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C20 H36.20 N8 O18.10 P6'
_cod_database_code               7245026
_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   0.794
_shelx_estimated_absorpt_t_max   0.913
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.23089(13) 0.75264(16) 0.32986(7) 0.0529(5) Uani 1 1 d . U . . .
O1A O 0.2231(4) 0.6190(4) 0.31324(19) 0.0678(13) Uani 1 1 d . U . . .
O2A O 0.3116(3) 0.8309(4) 0.30642(18) 0.0579(12) Uani 1 1 d . U . . .
H2PA H 0.362814 0.787452 0.306578 0.087 Uiso 1 1 calc R U . . .
O3A O 0.1383(3) 0.8336(4) 0.31377(19) 0.0618(12) Uani 1 1 d . U . . .
H3PA H 0.087781 0.789328 0.314778 0.093 Uiso 1 1 calc R U . . .
P2A P 0.26250(13) 0.75488(17) 0.41852(7) 0.0529(5) Uani 1 1 d . U . . .
O4A O 0.1681(3) 0.7494(4) 0.44293(17) 0.0612(12) Uani 1 1 d . U . . .
O5A O 0.3299(3) 0.6449(4) 0.43143(17) 0.0594(12) Uani 1 1 d . U . . .
O6A O 0.3169(3) 0.8814(4) 0.43478(18) 0.0584(12) Uani 1 1 d . U . . .
H6PA H 0.376705 0.874376 0.430747 0.088 Uiso 1 1 calc R U . . .
P1B P 0.57859(13) 0.74120(16) 0.33288(6) 0.0503(4) Uani 1 1 d . U . . .
O1B O 0.4767(3) 0.7334(5) 0.30269(17) 0.0625(13) Uani 1 1 d . U . . .
O2B O 0.6414(3) 0.8495(4) 0.31910(17) 0.0575(12) Uani 1 1 d . U . . .
O3B O 0.6292(3) 0.6141(4) 0.32317(18) 0.0560(11) Uani 1 1 d . U . . .
H3PB H 0.689923 0.620473 0.332383 0.084 Uiso 1 1 calc R U . . .
P2B P 0.56772(12) 0.75822(16) 0.42021(6) 0.0488(4) Uani 1 1 d . U . . .
O4B O 0.6686(3) 0.7571(4) 0.45007(16) 0.0576(12) Uani 1 1 d . U . . .
O5B O 0.5062(3) 0.8736(4) 0.42587(16) 0.0518(11) Uani 1 1 d . U . . .
O6B O 0.5152(3) 0.6368(4) 0.43742(18) 0.0560(11) Uani 1 1 d . U . . .
H6PB H 0.454362 0.649356 0.435045 0.084 Uiso 1 1 calc R U . . .
P1C P 0.91630(13) 0.77380(18) 0.43177(8) 0.0579(5) Uani 1 1 d . U . . .
O1C O 0.9314(4) 0.6529(4) 0.4619(2) 0.0722(14) Uani 1 1 d . U . . .
O2C O 0.8328(3) 0.8571(4) 0.44790(19) 0.0606(12) Uani 1 1 d . U . . .
H2PC H 0.784242 0.812115 0.452742 0.091 Uiso 1 1 calc R U . . .
O3C O 1.0045(3) 0.8644(4) 0.4388(2) 0.0631(12) Uani 1 1 d . U . . .
H3PC H 1.056802 0.823694 0.438019 0.095 Uiso 1 1 calc R U . . .
P2C P 0.88440(14) 0.73104(18) 0.34467(8) 0.0599(5) Uani 1 1 d . U . . .
O4C O 0.9796(4) 0.7125(5) 0.3230(2) 0.0793(16) Uani 1 1 d . U . . .
O5C O 0.8168(3) 0.6203(4) 0.34067(19) 0.0622(12) Uani 1 1 d . U . . .
O6C O 0.8298(4) 0.8485(4) 0.31782(19) 0.0650(13) Uani 1 1 d . U . . .
H6PC H 0.769231 0.841643 0.319714 0.097 Uiso 1 1 calc R U . . .
N1A N 0.2950(4) 0.3937(5) 0.3595(2) 0.0611(15) Uani 1 1 d . U . . .
H1NA H 0.290978 0.476033 0.360681 0.073 Uiso 1 1 calc R U . . .
C2A C 0.2998(5) 0.3295(6) 0.4068(3) 0.0533(16) Uani 1 1 d . U . . .
N2A N 0.2961(4) 0.3917(5) 0.4525(2) 0.0578(14) Uani 1 1 d . U . . .
H2A1 H 0.290569 0.473960 0.451995 0.069 Uiso 1 1 calc R U . . .
H2A2 H 0.299226 0.350913 0.483518 0.069 Uiso 1 1 calc R U . . .
C3A C 0.3053(5) 0.1982(6) 0.4041(3) 0.0617(18) Uani 1 1 d . U . . .
H3A H 0.308713 0.149954 0.436488 0.074 Uiso 1 1 calc R U . . .
C5A C 0.3022(6) 0.2102(7) 0.3076(3) 0.070(2) Uani 1 1 d . U . . .
H5A H 0.304072 0.169456 0.273681 0.084 Uiso 1 1 calc R U . . .
C6A C 0.2960(6) 0.3373(8) 0.3098(3) 0.074(2) Uani 1 1 d . U . . .
H6A H 0.292471 0.386147 0.277642 0.089 Uiso 1 1 calc R U . . .
C4A C 0.3057(5) 0.1395(7) 0.3553(3) 0.0642(18) Uani 1 1 d . U . . .
H4A H 0.308295 0.050517 0.353641 0.077 Uiso 1 1 calc R U . . .
N1B N 0.5462(4) 1.1090(5) 0.3897(2) 0.0610(15) Uani 1 1 d . U . . .
H1NB H 0.543886 1.026756 0.392338 0.073 Uiso 1 1 calc R U . . .
C2B C 0.5457(5) 1.1613(6) 0.3403(3) 0.0575(17) Uani 1 1 d . U . . .
N2B N 0.5451(4) 1.0877(5) 0.2967(2) 0.0569(14) Uani 1 1 d . U . . .
H2B1 H 0.544933 1.005583 0.300356 0.068 Uiso 1 1 calc R U . . .
H2B2 H 0.544764 1.121336 0.264242 0.068 Uiso 1 1 calc R U . . .
C3B C 0.5487(6) 1.2931(7) 0.3363(3) 0.068(2) Uani 1 1 d . U . . .
H3B H 0.548922 1.332719 0.301972 0.082 Uiso 1 1 calc R U . . .
C4B C 0.5511(5) 1.3630(7) 0.3826(3) 0.0623(18) Uani 1 1 d . U . . .
H4B H 0.551926 1.451924 0.380165 0.075 Uiso 1 1 calc R U . . .
C5B C 0.5525(5) 1.3070(7) 0.4330(3) 0.0646(19) Uani 1 1 d . U . . .
H5B H 0.555108 1.356884 0.464850 0.077 Uiso 1 1 calc R U . . .
C6B C 0.5501(6) 1.1800(7) 0.4363(3) 0.070(2) Uani 1 1 d . U . . .
H6B H 0.551084 1.140141 0.470625 0.084 Uiso 1 1 calc R U . . .
N1C N 0.8150(4) 0.3779(5) 0.3678(2) 0.0546(14) Uani 1 1 d . U . . .
H1NC H 0.823235 0.459318 0.364256 0.066 Uiso 1 1 calc R U . . .
C2C C 0.8161(5) 0.3292(7) 0.4186(3) 0.0563(16) Uani 1 1 d . U . . .
N2C N 0.8343(4) 0.4057(5) 0.4610(2) 0.0583(14) Uani 1 1 d . U . . .
H2C1 H 0.845441 0.485909 0.455887 0.070 Uiso 1 1 calc R U . . .
H2C2 H 0.835341 0.376011 0.494187 0.070 Uiso 1 1 calc R U . . .
C3C C 0.8009(5) 0.1998(7) 0.4229(3) 0.0583(17) Uani 1 1 d . U . . .
H3C H 0.800728 0.162777 0.457720 0.070 Uiso 1 1 calc R U . . .
C4C C 0.7865(5) 0.1264(7) 0.3777(3) 0.0606(18) Uani 1 1 d . U . . .
H4C H 0.775481 0.038820 0.381019 0.073 Uiso 1 1 calc R U . . .
C5C C 0.7880(5) 0.1808(7) 0.3259(3) 0.0663(19) Uani 1 1 d . U . . .
H5C H 0.779430 0.130383 0.294106 0.080 Uiso 1 1 calc R U . . .
C6C C 0.8019(5) 0.3064(7) 0.3224(3) 0.0658(19) Uani 1 1 d . U . . .
H6C H 0.802362 0.344525 0.287839 0.079 Uiso 1 1 calc R U . . .
N1D N 0.9450(9) 0.8209(11) 0.1742(4) 0.094(3) Uani 0.760(11) 1 d D U P A 1
H1ND H 0.942071 0.872809 0.201562 0.113 Uiso 0.760(11) 1 calc R U P A 1
C2D C 0.9458(9) 0.8650(10) 0.1169(4) 0.064(3) Uani 0.760(11) 1 d D U P A 1
N2D N 0.9447(6) 0.9873(8) 0.1080(4) 0.091(3) Uani 0.760(11) 1 d D U P A 1
H2D1 H 0.944208 1.016149 0.074703 0.109 Uiso 0.760(11) 1 calc R U P A 1
H2D2 H 0.944603 1.039900 0.135329 0.109 Uiso 0.760(11) 1 calc R U P A 1
C3D C 0.9461(8) 0.7805(9) 0.0801(4) 0.050(2) Uani 0.760(11) 1 d D U P A 1
H3D H 0.943644 0.807719 0.043447 0.060 Uiso 0.760(11) 1 calc R U P A 1
C4D C 0.9497(10) 0.6525(11) 0.0898(5) 0.075(3) Uani 0.760(11) 1 d D U P A 1
H4D H 0.952387 0.595816 0.060492 0.090 Uiso 0.760(11) 1 calc R U P A 1
C5D C 0.9493(10) 0.6087(12) 0.1397(5) 0.082(3) Uani 0.760(11) 1 d D U P A 1
H5D H 0.949131 0.520829 0.146228 0.098 Uiso 0.760(11) 1 calc R U P A 1
C6D C 0.9493(11) 0.6896(13) 0.1808(5) 0.085(3) Uani 0.760(11) 1 d D U P A 1
H6D H 0.952399 0.656764 0.216611 0.102 Uiso 0.760(11) 1 calc R U P A 1
N1E N 0.954(3) 0.737(2) 0.1897(10) 0.081(6) Uiso 0.240(11) 1 d D U P A 2
H1NE H 0.951434 0.704418 0.222093 0.098 Uiso 0.240(11) 1 calc R U P A 2
C2E C 0.952(4) 0.876(2) 0.1795(10) 0.087(6) Uiso 0.240(11) 1 d D U P A 2
N2E N 0.937(2) 0.945(2) 0.2219(10) 0.095(9) Uiso 0.240(11) 1 d D U P A 2
H2E1 H 0.918159 1.023962 0.217280 0.114 Uiso 0.240(11) 1 calc R U P A 2
H2E2 H 0.946283 0.913241 0.254782 0.114 Uiso 0.240(11) 1 calc R U P A 2
C3E C 0.942(4) 0.904(3) 0.1289(10) 0.071(6) Uiso 0.240(11) 1 d D U P A 2
H3E H 0.930354 0.990725 0.121348 0.085 Uiso 0.240(11) 1 calc R U P A 2
C4E C 0.947(3) 0.830(3) 0.0836(10) 0.065(6) Uiso 0.240(11) 1 d D U P A 2
H4E H 0.944080 0.863968 0.048105 0.078 Uiso 0.240(11) 1 calc R U P A 2
C5E C 0.955(4) 0.707(3) 0.0926(11) 0.073(5) Uiso 0.240(11) 1 d D U P A 2
H5E H 0.957246 0.651268 0.062997 0.087 Uiso 0.240(11) 1 calc R U P A 2
C6E C 0.960(4) 0.663(3) 0.1431(11) 0.082(5) Uiso 0.240(11) 1 d D U P A 2
H6E H 0.968654 0.574953 0.148109 0.098 Uiso 0.240(11) 1 calc R U P A 2
O1W O 0.924(3) 0.993(4) 0.2501(17) 0.058(15) Uiso 0.106(12) 1 d D U P B 1
H1W1 H 0.907330 0.970049 0.280092 0.087 Uiso 0.106(12) 1 d DR U P B 1
H1W2 H 0.883196 1.046546 0.236695 0.087 Uiso 0.106(12) 1 d DR U P B 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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 O3A 115.6(3) . . yes
O1A P1A O2A 116.4(3) . . yes
O3A P1A O2A 101.7(3) . . yes
O1A P1A P2A 106.8(2) . . yes
O3A P1A P2A 108.3(2) . . yes
O2A P1A P2A 107.6(2) . . yes
P1A O2A H2PA 109.5 . . ?
P1A O3A H3PA 109.5 . . ?
O4A P2A O5A 115.1(3) . . yes
O4A P2A O6A 109.7(3) . . yes
O5A P2A O6A 110.6(3) . . yes
O4A P2A P1A 109.0(2) . . yes
O5A P2A P1A 104.5(2) . . yes
O6A P2A P1A 107.46(19) . . yes
P2A O6A H6PA 109.5 . . ?
O2B P1B O1B 116.8(3) . . yes
O2B P1B O3B 110.9(3) . . yes
O1B P1B O3B 106.2(3) . . yes
O2B P1B P2B 105.47(19) . . yes
O1B P1B P2B 109.3(2) . . yes
O3B P1B P2B 107.89(19) . . yes
P1B O3B H3PB 109.5 . . ?
O4B P2B O5B 117.2(3) . . yes
O4B P2B O6B 106.7(3) . . yes
O5B P2B O6B 111.7(2) . . yes
O4B P2B P1B 108.94(19) . . yes
O5B P2B P1B 105.17(17) . . yes
O6B P2B P1B 106.65(19) . . yes
P2B O6B H6PB 109.5 . . ?
O1C P1C O2C 115.6(3) . . yes
O1C P1C O3C 115.0(3) . . yes
O2C P1C O3C 101.9(3) . . yes
O1C P1C P2C 108.3(2) . . yes
O2C P1C P2C 107.8(2) . . yes
O3C P1C P2C 107.8(2) . . yes
P1C O2C H2PC 109.5 . . ?
P1C O3C H3PC 109.5 . . ?
O4C P2C O5C 115.8(3) . . yes
O4C P2C O6C 110.5(3) . . yes
O5C P2C O6C 109.9(3) . . yes
O4C P2C P1C 107.4(2) . . yes
O5C P2C P1C 106.2(2) . . yes
O6C P2C P1C 106.4(2) . . yes
P2C O6C H6PC 109.5 . . ?
C2A N1A C6A 123.5(6) . . ?
C2A N1A H1NA 118.2 . . ?
C6A N1A H1NA 118.2 . . ?
N2A C2A N1A 119.2(6) . . ?
N2A C2A C3A 123.3(6) . . ?
N1A C2A C3A 117.4(6) . . ?
C2A N2A H2A1 120.0 . . ?
C2A N2A H2A2 120.0 . . ?
H2A1 N2A H2A2 120.0 . . ?
C4A C3A C2A 120.4(7) . . ?
C4A C3A H3A 119.8 . . ?
C2A C3A H3A 119.8 . . ?
C6A C5A C4A 119.9(7) . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C6A N1A 118.7(7) . . ?
C5A C6A H6A 120.6 . . ?
N1A C6A H6A 120.6 . . ?
C3A C4A C5A 120.0(7) . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C2B N1B C6B 122.2(6) . . ?
C2B N1B H1NB 118.9 . . ?
C6B N1B H1NB 118.9 . . ?
N2B C2B N1B 119.6(6) . . ?
N2B C2B C3B 121.8(6) . . ?
N1B C2B C3B 118.6(6) . . ?
C2B N2B H2B1 120.0 . . ?
C2B N2B H2B2 120.0 . . ?
H2B1 N2B H2B2 120.0 . . ?
C4B C3B C2B 118.8(6) . . ?
C4B C3B H3B 120.6 . . ?
C2B C3B H3B 120.6 . . ?
C3B C4B C5B 121.4(7) . . ?
C3B C4B H4B 119.3 . . ?
C5B C4B H4B 119.3 . . ?
C6B C5B C4B 119.2(7) . . ?
C6B C5B H5B 120.4 . . ?
C4B C5B H5B 120.4 . . ?
C5B C6B N1B 119.7(7) . . ?
C5B C6B H6B 120.1 . . ?
N1B C6B H6B 120.1 . . ?
C6C N1C C2C 122.7(6) . . ?
C6C N1C H1NC 118.6 . . ?
C2C N1C H1NC 118.6 . . ?
N2C C2C N1C 118.6(6) . . ?
N2C C2C C3C 123.9(6) . . ?
N1C C2C C3C 117.4(6) . . ?
C2C N2C H2C1 120.0 . . ?
C2C N2C H2C2 120.0 . . ?
H2C1 N2C H2C2 120.0 . . ?
C4C C3C C2C 120.8(6) . . ?
C4C C3C H3C 119.6 . . ?
C2C C3C H3C 119.6 . . ?
C3C C4C C5C 119.8(7) . . ?
C3C C4C H4C 120.1 . . ?
C5C C4C H4C 120.1 . . ?
C6C C5C C4C 118.7(7) . . ?
C6C C5C H5C 120.7 . . ?
C4C C5C H5C 120.7 . . ?
N1C C6C C5C 120.6(7) . . ?
N1C C6C H6C 119.7 . . ?
C5C C6C H6C 119.7 . . ?
C6D N1D C2D 114.7(10) . . ?
C6D N1D H1ND 122.7 . . ?
C2D N1D H1ND 122.7 . . ?
C3D C2D N2D 125.0(12) . . ?
C3D C2D N1D 117.1(10) . . ?
N2D C2D N1D 117.9(10) . . ?
C2D N2D H2D1 120.0 . . ?
C2D N2D H2D2 120.0 . . ?
H2D1 N2D H2D2 120.0 . . ?
C2D C3D C4D 124.7(11) . . ?
C2D C3D H3D 117.6 . . ?
C4D C3D H3D 117.6 . . ?
C5D C4D C3D 120.5(11) . . ?
C5D C4D H4D 119.8 . . ?
C3D C4D H4D 119.8 . . ?
C4D C5D C6D 119.1(11) . . ?
C4D C5D H5D 120.4 . . ?
C6D C5D H5D 120.4 . . ?
C5D C6D N1D 123.8(12) . . ?
C5D C6D H6D 118.1 . . ?
N1D C6D H6D 118.1 . . ?
C6E N1E C2E 114.6(19) . . ?
C6E N1E H1NE 122.7 . . ?
C2E N1E H1NE 122.7 . . ?
C3E C2E N2E 130(3) . . ?
C3E C2E N1E 113(2) . . ?
N2E C2E N1E 115(2) . . ?
C2E N2E H2E1 120.0 . . ?
C2E N2E H2E2 120.0 . . ?
H2E1 N2E H2E2 120.0 . . ?
C2E C3E C4E 130(3) . . ?
C2E C3E H3E 114.8 . . ?
C4E C3E H3E 114.8 . . ?
C5E C4E C3E 116(2) . . ?
C5E C4E H4E 122.0 . . ?
C3E C4E H4E 122.0 . . ?
C4E C5E C6E 120(2) . . ?
C4E C5E H5E 119.9 . . ?
C6E C5E H5E 119.9 . . ?
C5E C6E N1E 125(2) . . ?
C5E C6E H6E 117.7 . . ?
N1E C6E H6E 117.7 . . ?
H1W1 O1W H1W2 108.1 . . ?
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 1.483(5) . yes
P1A O3A 1.549(5) . yes
P1A O2A 1.551(5) . yes
P1A P2A 2.192(2) . yes
O2A H2PA 0.8400 . ?
O3A H3PA 0.8400 . ?
P2A O4A 1.491(5) . yes
P2A O5A 1.504(4) . yes
P2A O6A 1.571(5) . yes
O6A H6PA 0.8400 . ?
P1B O2B 1.502(5) . yes
P1B O1B 1.509(4) . yes
P1B O3B 1.553(4) . yes
P1B P2B 2.196(2) . yes
O3B H3PB 0.8400 . ?
P2B O4B 1.492(4) . yes
P2B O5B 1.506(4) . yes
P2B O6B 1.564(4) . yes
O6B H6PB 0.8400 . ?
P1C O1C 1.492(5) . yes
P1C O2C 1.537(5) . yes
P1C O3C 1.542(5) . yes
P1C P2C 2.202(3) . yes
O2C H2PC 0.8400 . ?
O3C H3PC 0.8400 . ?
P2C O4C 1.481(5) . yes
P2C O5C 1.496(5) . yes
P2C O6C 1.567(5) . yes
O6C H6PC 0.8400 . ?
N1A C2A 1.353(8) . ?
N1A C6A 1.373(9) . ?
N1A H1NA 0.8800 . ?
C2A N2A 1.319(8) . ?
C2A C3A 1.403(9) . ?
N2A H2A1 0.8800 . ?
N2A H2A2 0.8800 . ?
C3A C4A 1.364(9) . ?
C3A H3A 0.9500 . ?
C5A C6A 1.358(10) . ?
C5A C4A 1.398(10) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C4A H4A 0.9500 . ?
N1B C2B 1.346(8) . ?
N1B C6B 1.377(8) . ?
N1B H1NB 0.8800 . ?
C2B N2B 1.334(8) . ?
C2B C3B 1.409(9) . ?
N2B H2B1 0.8800 . ?
N2B H2B2 0.8800 . ?
C3B C4B 1.367(9) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.382(9) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.357(10) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
N1C C6C 1.353(8) . ?
N1C C2C 1.362(8) . ?
N1C H1NC 0.8800 . ?
C2C N2C 1.332(8) . ?
C2C C3C 1.400(9) . ?
N2C H2C1 0.8800 . ?
N2C H2C2 0.8800 . ?
C3C C4C 1.363(9) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.411(9) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.356(10) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
N1D C6D 1.409(15) . ?
N1D C2D 1.499(14) . ?
N1D H1ND 0.8800 . ?
C2D C3D 1.283(13) . ?
C2D N2D 1.321(13) . ?
N2D H2D1 0.8800 . ?
N2D H2D2 0.8800 . ?
C3D C4D 1.385(13) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.324(14) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.335(17) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
N1E C6E 1.409(15) . ?
N1E C2E 1.499(15) . ?
N1E H1NE 0.8800 . ?
C2E C3E 1.283(13) . ?
C2E N2E 1.321(13) . ?
N2E H2E1 0.8800 . ?
N2E H2E2 0.8800 . ?
C3E C4E 1.385(13) . ?
C3E H3E 0.9500 . ?
C4E C5E 1.323(14) . ?
C4E H4E 0.9500 . ?
C5E C6E 1.335(17) . ?
C5E H5E 0.9500 . ?
C6E H6E 0.9500 . ?
O1W H1W1 0.8405 . ?
O1W H1W2 0.8401 . ?
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
O2A H2PA O1B 0.84 1.68 2.501(6) 166.2 .
O3A H3PA O4C 0.84 1.73 2.561(7) 172.4 1_455
O6A H6PA O5B 0.84 1.79 2.630(6) 174.3 .
O3B H3PB O5C 0.84 1.73 2.559(6) 169.9 .
O6B H6PB O5A 0.84 1.70 2.528(6) 169.2 .
O2C H2PC O4B 0.84 1.68 2.496(6) 161.9 .
O3C H3PC O4A 0.84 1.71 2.547(7) 173.6 1_655
O6C H6PC O2B 0.84 1.75 2.586(7) 171.4 .
N1A H1NA O1A 0.88 2.08 2.792(7) 137.6 .
N1A H1NA O5A 0.88 2.53 3.222(7) 136.4 .
N2A H2A1 O5A 0.88 1.98 2.797(7) 153.3 .
N2A H2A2 O4B 0.88 2.02 2.884(7) 168.5 3_666
N1B H1NB O5B 0.88 1.93 2.741(7) 152.7 .
N2B H2B1 O2B 0.88 2.14 2.886(7) 141.8 .
N2B H2B2 O1B 0.88 2.04 2.899(7) 165.4 2_655
N1C H1NC O5C 0.88 1.81 2.669(7) 164.4 .
N2C H2C1 O1C 0.88 2.13 2.950(7) 154.8 .
N2C H2C2 O4A 0.88 2.06 2.903(7) 160.4 3_666
C3C H3C O4A 0.95 2.62 3.350(8) 133.5 3_666
N1D H1ND O1W 0.88 1.79 2.67(5) 171.2 .
N2D H2D1 O1C 0.88 2.49 3.111(11) 127.9 2_755
N2D H2D2 O4C 0.88 2.30 3.058(11) 144.6 2_755
C3D H3D O1C 0.95 2.05 2.999(11) 173.5 4_575
C5D H5D O3A 0.95 2.58 3.418(13) 146.8 2_645
C6D H6D O4C 0.95 2.69 3.512(14) 145.2 .
C6D H6D O1W 0.95 2.50 3.11(4) 121.4 2_745
N1E H1NE O4C 0.88 2.49 3.30(3) 152.6 .
N2E H2E1 O1A 0.88 2.24 2.93(3) 134.8 2_655
N2E H2E2 O4C 0.88 2.73 3.53(3) 151.0 .
N2E H2E2 O6C 0.88 2.46 3.11(3) 131.6 .
O1W H1W1 O6C 0.84 1.98 2.71(4) 145.7 .
O1W H1W2 O1A 0.84 1.96 2.76(4) 158.5 2_655
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 -86.4(3) . . . . yes
O3A P1A P2A O4A 38.7(3) . . . . yes
O2A P1A P2A O4A 148.0(3) . . . . yes
O1A P1A P2A O5A 37.2(3) . . . . yes
O3A P1A P2A O5A 162.3(3) . . . . yes
O2A P1A P2A O5A -88.5(3) . . . . yes
O1A P1A P2A O6A 154.7(3) . . . . yes
O3A P1A P2A O6A -80.1(3) . . . . yes
O2A P1A P2A O6A 29.1(3) . . . . yes
O2B P1B P2B O4B -57.5(3) . . . . yes
O1B P1B P2B O4B 176.2(3) . . . . yes
O3B P1B P2B O4B 61.1(3) . . . . yes
O2B P1B P2B O5B 69.0(3) . . . . yes
O1B P1B P2B O5B -57.4(3) . . . . yes
O3B P1B P2B O5B -172.5(3) . . . . yes
O2B P1B P2B O6B -172.3(3) . . . . yes
O1B P1B P2B O6B 61.4(3) . . . . yes
O3B P1B P2B O6B -53.7(3) . . . . yes
O1C P1C P2C O4C -83.4(3) . . . . yes
O2C P1C P2C O4C 150.9(3) . . . . yes
O3C P1C P2C O4C 41.6(3) . . . . yes
O1C P1C P2C O5C 41.1(3) . . . . yes
O2C P1C P2C O5C -84.6(3) . . . . yes
O3C P1C P2C O5C 166.1(3) . . . . yes
O1C P1C P2C O6C 158.2(3) . . . . yes
O2C P1C P2C O6C 32.5(3) . . . . yes
O3C P1C P2C O6C -76.8(3) . . . . yes
C6A N1A C2A N2A -178.5(6) . . . . ?
C6A N1A C2A C3A -0.6(10) . . . . ?
N2A C2A C3A C4A 177.8(7) . . . . ?
N1A C2A C3A C4A 0.1(10) . . . . ?
C4A C5A C6A N1A 1.1(12) . . . . ?
C2A N1A C6A C5A 0.0(11) . . . . ?
C2A C3A C4A C5A 1.0(11) . . . . ?
C6A C5A C4A C3A -1.6(12) . . . . ?
C6B N1B C2B N2B 177.8(7) . . . . ?
C6B N1B C2B C3B -0.5(11) . . . . ?
N2B C2B C3B C4B -178.7(7) . . . . ?
N1B C2B C3B C4B -0.5(11) . . . . ?
C2B C3B C4B C5B 1.1(12) . . . . ?
C3B C4B C5B C6B -0.8(12) . . . . ?
C4B C5B C6B N1B -0.1(11) . . . . ?
C2B N1B C6B C5B 0.8(11) . . . . ?
C6C N1C C2C N2C 176.7(6) . . . . ?
C6C N1C C2C C3C -1.2(10) . . . . ?
N2C C2C C3C C4C -177.3(7) . . . . ?
N1C C2C C3C C4C 0.4(10) . . . . ?
C2C C3C C4C C5C 0.8(11) . . . . ?
C3C C4C C5C C6C -1.4(11) . . . . ?
C2C N1C C6C C5C 0.6(11) . . . . ?
C4C C5C C6C N1C 0.7(11) . . . . ?
C6D N1D C2D C3D 2.8(16) . . . . ?
C6D N1D C2D N2D -178.1(11) . . . . ?
N2D C2D C3D C4D 178.3(11) . . . . ?
N1D C2D C3D C4D -2.7(18) . . . . ?
C2D C3D C4D C5D 3(2) . . . . ?
C3D C4D C5D C6D -3(2) . . . . ?
C4D C5D C6D N1D 3(2) . . . . ?
C2D N1D C6D C5D -3.1(19) . . . . ?
C6E N1E C2E C3E 9(7) . . . . ?
C6E N1E C2E N2E 174(4) . . . . ?
N2E C2E C3E C4E -172(5) . . . . ?
N1E C2E C3E C4E -9(9) . . . . ?
C2E C3E C4E C5E 5(9) . . . . ?
C3E C4E C5E C6E -1(8) . . . . ?
C4E C5E C6E N1E 2(8) . . . . ?
C2E N1E C6E C5E -6(7) . . . . ?
