#------------------------------------------------------------------------------
#$Date: 2024-09-06 03:19:17 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294527 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/91/7249130.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_7249130
loop_
_publ_author_name
'Almuhana, Asia R. Y.'
'Griffin, Sarah L.'
'Champness, Neil R.'
_publ_section_title
;
 Amidinium⋯phosphonate charge assisted hydrogen-bonded organic
 frameworks: influence of diverse intermolecular interactions
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              4643
_journal_page_last               4648
_journal_paper_doi               10.1039/D4CE00479E
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         '2(C28 H16 N2 O11 P2), 5(C8 H12 N4), 40[H2O]'
_chemical_formula_sum            'C96 H172 N24 O62 P4'
_chemical_formula_weight         2778.45
_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
_audit_creation_date             2024-04-04
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-03 deposited with the CCDC.	2024-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                92.9800(10)
_cell_angle_beta                 92.5630(10)
_cell_angle_gamma                102.7010(10)
_cell_formula_units_Z            1
_cell_length_a                   10.74890(10)
_cell_length_b                   11.10920(10)
_cell_length_c                   28.1083(2)
_cell_measurement_reflns_used    58769
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.8560
_cell_measurement_theta_min      3.1210
_cell_volume                     3264.47(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -119.00 -54.00   0.50    1.85    --  -47.48-153.00 162.00  130
  2  ω    -84.00 -10.00   0.50    1.85    --  -47.48 121.00  43.00  148
  3  ω   -105.00 -27.00   0.50    1.85    --  -47.48 153.00-157.00  156
  4  ω     32.00  92.00   0.50    1.85    --   47.48-121.00 -38.00  120
  5  ω     49.00 111.00   0.50    1.85    --   47.48-153.00 162.00  124
  6  ω    -84.00 -18.00   0.50    7.42    --  -90.00 121.00  43.00  132
  7  ω   -147.00 -54.00   0.50    7.42    --  -90.00-153.00 162.00  186
  8  ω   -161.00 -76.00   0.50    7.42    --  -90.00-121.00 -38.00  170
  9  ω     49.00 131.00   0.50    7.42    --  110.64-153.00 162.00  164
 10  ω     40.00 110.00   0.50    7.42    --  110.64-121.00 -38.00  140
 11  ω     76.00 164.00   0.50    7.42    --  110.64 153.00-157.00  176
 12  ω     98.00 178.00   0.50    7.42    --  110.64 121.00  43.00  160
 13  ω    -34.00  27.00   0.50    1.85    --  -47.48  19.00  90.00  122
 14  ω    -34.00  27.00   0.50    1.85    --  -47.48  19.00 -30.00  122
 15  ω   -120.00 -37.00   0.50    1.85    --  -47.48 -38.00-180.00  166
 16  ω    -34.00  27.00   0.50    1.85    --  -47.48  19.00   0.00  122
 17  ω    -26.00  26.00   0.50    1.85    --   47.48 -19.00 -90.00  104
 18  ω    -26.00  26.00   0.50    1.85    --   47.48 -19.00-150.00  104
 19  ω    -26.00  26.00   0.50    1.85    --   47.48 -19.00  60.00  104
 20  ω    -69.00 -18.00   0.50    7.42    --  -90.00  57.00 -90.00  102
 21  ω    -48.00 -18.00   0.50    7.42    --  -90.00  38.00  90.00   60
 22  ω    -48.00 -18.00   0.50    7.42    --  -90.00  38.00 -30.00   60
 23  ω    -69.00 -18.00   0.50    7.42    --  -90.00  57.00-150.00  102
 24  ω   -163.00 -79.00   0.50    7.42    --  -90.00 -19.00   0.00  168
 25  ω   -161.00-105.00   0.50    7.42    --  -90.00 -77.00-180.00  112
 26  ω    -48.00 -18.00   0.50    7.42    --  -90.00  38.00   0.00   60
 27  ω    -69.00 -18.00   0.50    7.42    --  -90.00  57.00-180.00  102
 28  ω    -48.00 -18.00   0.50    7.42    --  -90.00  38.00-180.00   60
 29  ω    -85.00 -18.00   0.50    7.42    --  -90.00 125.00  90.00  134
 30  ω    -69.00 -18.00   0.50    7.42    --  -90.00  57.00   0.00  102
 31  ω   -161.00 -94.00   0.50    7.42    --  -90.00 -57.00  30.00  134
 32  ω   -161.00-105.00   0.50    7.42    --  -90.00 -77.00 -90.00  112
 33  ω   -161.00 -94.00   0.50    7.42    --  -90.00 -57.00-120.00  134
 34  ω     40.00 106.00   0.50    7.42    --  110.64 -99.00  60.00  132
 35  ω     40.00 106.00   0.50    7.42    --  110.64 -99.00-150.00  132
 36  ω     40.00  97.00   0.50    7.42    --  110.64 -77.00   0.00  114
 37  ω     40.00 106.00   0.50    7.42    --  110.64 -99.00 -60.00  132
 38  ω     40.00 106.00   0.50    7.42    --  110.64 -99.00 120.00  132
 39  ω     40.00  97.00   0.50    7.42    --  110.64 -77.00 -30.00  114
 40  ω     40.00  97.00   0.50    7.42    --  110.64 -77.00 120.00  114
 41  ω     40.00 106.00   0.50    7.42    --  110.64 -99.00-180.00  132
 42  ω     40.00 106.00   0.50    7.42    --  110.64 -99.00-120.00  132
 43  ω     40.00 111.00   0.50    7.42    --  110.64-125.00  60.00  142
 44  ω    105.00 178.00   0.50    7.42    --  110.64  77.00  90.00  146
 45  ω     40.00 111.00   0.50    7.42    --  110.64-125.00 -90.00  142
 46  ω   -120.00 -37.00   0.50    1.85    --  -47.48 -38.00 -60.00  166
 47  ω   -120.00 -37.00   0.50    1.85    --  -47.48 -38.00 120.00  166
 48  ω   -120.00 -37.00   0.50    1.85    --  -47.48 -38.00 -90.00  166
 49  ω   -120.00 -37.00   0.50    1.85    --  -47.48 -38.00 -30.00  166
 50  ω   -120.00 -37.00   0.50    1.85    --  -47.48 -38.00  90.00  166
 51  ω   -120.00 -37.00   0.50    1.85    --  -47.48 -38.00-150.00  166
 52  ω   -120.00 -37.00   0.50    1.85    --  -47.48 -38.00  60.00  166
 53  ω   -120.00 -37.00   0.50    1.85    --  -47.48 -38.00   0.00  166
 54  ω   -120.00 -37.00   0.50    1.85    --  -47.48 -38.00-120.00  166
 55  ω   -120.00 -37.00   0.50    1.85    --  -47.48 -38.00  30.00  166
 56  ω   -162.00 -79.00   0.50    7.42    --  -90.00 -38.00 120.00  166
 57  ω   -162.00 -79.00   0.50    7.42    --  -90.00 -38.00  60.00  166
 58  ω   -162.00 -79.00   0.50    7.42    --  -90.00 -38.00 -30.00  166
 59  ω    -48.00 -18.00   0.50    7.42    --  -90.00  38.00 150.00   60
 60  ω    -48.00 -18.00   0.50    7.42    --  -90.00  38.00  30.00   60
 61  ω   -162.00 -79.00   0.50    7.42    --  -90.00 -38.00 -60.00  166
 62  ω   -162.00 -79.00   0.50    7.42    --  -90.00 -38.00-180.00  166
 63  ω   -162.00 -79.00   0.50    7.42    --  -90.00 -38.00  30.00  166
 64  ω   -162.00 -79.00   0.50    7.42    --  -90.00 -38.00-150.00  166
 65  ω   -162.00 -79.00   0.50    7.42    --  -90.00 -38.00  90.00  166
 66  ω   -162.00 -79.00   0.50    7.42    --  -90.00 -38.00   0.00  166
 67  ω    -48.00 -18.00   0.50    7.42    --  -90.00  38.00-120.00   60
 68  ω   -162.00 -79.00   0.50    7.42    --  -90.00 -38.00 -90.00  166
 69  ω   -162.00 -79.00   0.50    7.42    --  -90.00 -38.00 150.00  166
 70  ω   -162.00 -79.00   0.50    7.42    --  -90.00 -38.00-120.00  166
 71  ω     97.00 172.00   0.50    7.42    --  110.64  57.00  90.00  150
 72  ω     97.00 178.00   0.50    7.42    --  110.64  57.00 -60.00  162
 73  ω     97.00 178.00   0.50    7.42    --  110.64  57.00-150.00  162
 74  ω     97.00 178.00   0.50    7.42    --  110.64  57.00  60.00  162
 75  ω     97.00 178.00   0.50    7.42    --  110.64  57.00-180.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            117847
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.569
_diffrn_reflns_theta_min         3.154
_exptl_absorpt_coefficient_mu    1.448
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         13490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0923
_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)+(0.1175P)²+13.8525P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2687
_refine_ls_wR_factor_ref         0.2732
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12113
_reflns_number_total             13490
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00479e2.cif
_cod_data_source_block           ara_hof_pndi_7_mask
_cod_depositor_comments
'Adding full bibliography for 7249127--7249130.cif.'
_cod_database_code               7249130
_shelx_shelxl_version_number     2019/3
_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_max   0.931
_shelx_estimated_absorpt_t_min   0.881
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2.a Rotating group:
 N2B(H2BA,H2BB)
2.b Secondary CH2 refined with riding coordinates:
 C1P(H1PA,H1PB), C28P(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
 C3P(H3P), C4P(H4P), C6P(H6P), C7P(H7P), C10P(H10P), C11P(H11P), C15P(H15P),
 C16P(H16P), C23P(H23P), C24P(H24P), C26P(H26P), C27P(H27P), C3A(H3A), C4A(H4A),
  C6A(H6A), C7A(H7A), C3B(H3B), C4B(H4B), C6B(H6B), C7B(H7B), C3C(H3C), C4C(H4C)
2.d X=CH2 refined with riding coordinates:
 N1A(H1AA,H1AB), N2A(H2AA,H2AB), N3A(H3AA,H3AB), N4A(H4AA,H4AB), N1B(H1BA,
 H1BB), N3B(H3BA,H3BB), N4B(H4BA,H4BB), N1C(H1CA,H1CB), N2C(H2CA,H2CB)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 407 electrons were 
found in a volume of 1184Å³ in 1 void per unit cell. 
This is consistent with the presence of 
40[H2O] per formula unit 
which account for 400 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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
P1P P 0.76067(10) 0.07334(9) 0.04055(3) 0.0218(2) Uani 1 1 d . . . . .
P2P P 0.66902(10) 0.69345(9) 0.73648(3) 0.0232(2) Uani 1 1 d . . . . .
O1P O 0.7262(3) 0.0782(3) -0.01228(10) 0.0258(6) Uani 1 1 d . . . . .
O2P O 0.9054(3) 0.1083(3) 0.05106(10) 0.0262(6) Uani 1 1 d . . . . .
O3P O 0.7065(3) -0.0535(3) 0.05893(10) 0.0265(6) Uani 1 1 d . . . . .
O4P O 0.7788(3) 0.0450(3) 0.27749(10) 0.0341(7) Uani 1 1 d . . . . .
O5P O 0.8213(3) 0.4609(3) 0.27377(10) 0.0324(7) Uani 1 1 d . . . . .
O6P O 0.8446(3) 0.1014(3) 0.52687(10) 0.0343(7) Uani 1 1 d . . . . .
O7P O 0.9888(3) 0.2775(3) 0.52239(9) 0.0244(6) Uani 1 1 d . . . . .
O8P O 0.7288(3) 0.3306(3) 0.52054(10) 0.0260(6) Uani 1 1 d . . . . .
O9P O 0.6817(3) 0.7285(3) 0.79007(10) 0.0271(6) Uani 1 1 d . . . . .
O10P O 0.6356(3) 0.7912(3) 0.70565(10) 0.0297(6) Uani 1 1 d . . . . .
O11P O 0.5743(3) 0.5698(3) 0.72615(10) 0.0295(6) Uani 1 1 d . . . . .
N1P N 0.7931(3) 0.2519(3) 0.27496(12) 0.0248(7) Uani 1 1 d . . . . .
N2P N 0.8655(3) 0.5224(3) 0.52473(12) 0.0251(7) Uani 1 1 d . . . . .
C1P C 0.6910(4) 0.1900(4) 0.07116(14) 0.0252(8) Uani 1 1 d . . . . .
H1PA H 0.724470 0.270826 0.057900 0.030 Uiso 1 1 calc R U . . .
H1PB H 0.597371 0.168376 0.064190 0.030 Uiso 1 1 calc R U . . .
C2P C 0.7175(4) 0.2036(4) 0.12493(13) 0.0243(8) Uani 1 1 d . . . . .
C3P C 0.8394(4) 0.2572(4) 0.14457(14) 0.0260(8) Uani 1 1 d . . . . .
H3P H 0.906365 0.284245 0.124030 0.031 Uiso 1 1 calc R U . . .
C4P C 0.8649(4) 0.2719(4) 0.19343(14) 0.0270(8) Uani 1 1 d . . . . .
H4P H 0.948962 0.307515 0.206251 0.032 Uiso 1 1 calc R U . . .
C5P C 0.7659(4) 0.2339(4) 0.22397(14) 0.0240(8) Uani 1 1 d . . . . .
C6P C 0.6437(4) 0.1819(4) 0.20501(14) 0.0266(8) Uani 1 1 d . . . . .
H6P H 0.576170 0.156446 0.225519 0.032 Uiso 1 1 calc R U . . .
C7P C 0.6205(4) 0.1672(4) 0.15626(14) 0.0272(8) Uani 1 1 d . . . . .
H7P H 0.536418 0.131283 0.143514 0.033 Uiso 1 1 calc R U . . .
C8P C 0.7975(4) 0.1467(4) 0.29939(14) 0.0252(8) Uani 1 1 d . . . . .
C9P C 0.8291(4) 0.1639(4) 0.35135(13) 0.0223(8) Uani 1 1 d . . . . .
C10P C 0.8524(4) 0.0669(4) 0.37583(13) 0.0238(8) Uani 1 1 d . . . . .
H10P H 0.852441 -0.009737 0.359165 0.029 Uiso 1 1 calc R U . . .
C11P C 0.8761(4) 0.0807(4) 0.42520(14) 0.0260(8) Uani 1 1 d . . . . .
H11P H 0.897711 0.014439 0.441381 0.031 Uiso 1 1 calc R U . . .
C12P C 0.8691(4) 0.1871(4) 0.45128(13) 0.0225(8) Uani 1 1 d . . . . .
C13P C 0.8405(4) 0.2891(4) 0.42691(14) 0.0220(7) Uani 1 1 d . . . . .
C14P C 0.8237(4) 0.4037(4) 0.44952(13) 0.0224(8) Uani 1 1 d . . . . .
C15P C 0.8087(4) 0.4997(4) 0.42304(14) 0.0232(8) Uani 1 1 d . . . . .
H15P H 0.799122 0.574640 0.438772 0.028 Uiso 1 1 calc R U . . .
C16P C 0.8070(4) 0.4897(3) 0.37255(14) 0.0221(7) Uani 1 1 d . . . . .
H16P H 0.801277 0.558924 0.354815 0.026 Uiso 1 1 calc R U . . .
C17P C 0.8137(4) 0.3797(4) 0.34930(13) 0.0228(8) Uani 1 1 d . . . . .
C18P C 0.8103(4) 0.3701(4) 0.29710(14) 0.0245(8) Uani 1 1 d . . . . .
C19P C 0.8270(3) 0.2779(4) 0.37613(13) 0.0197(7) Uani 1 1 d . . . . .
C20P C 0.9026(4) 0.1900(4) 0.50420(14) 0.0249(8) Uani 1 1 d . . . . .
C21P C 0.8039(4) 0.4149(4) 0.50201(14) 0.0230(8) Uani 1 1 d . . . . .
C22P C 0.8548(4) 0.5567(4) 0.57414(13) 0.0220(7) Uani 1 1 d . . . . .
C23P C 0.8627(4) 0.4759(4) 0.60907(14) 0.0250(8) Uani 1 1 d . . . . .
H23P H 0.874241 0.395162 0.600852 0.030 Uiso 1 1 calc R U . . .
C24P C 0.8537(4) 0.5137(4) 0.65664(14) 0.0267(8) Uani 1 1 d . . . . .
H24P H 0.857152 0.457281 0.680695 0.032 Uiso 1 1 calc R U . . .
C25P C 0.8399(4) 0.6326(4) 0.66953(14) 0.0256(8) Uani 1 1 d . . . . .
C26P C 0.8359(4) 0.7137(4) 0.63379(14) 0.0235(8) Uani 1 1 d . . . . .
H26P H 0.827723 0.795500 0.641996 0.028 Uiso 1 1 calc R U . . .
C27P C 0.8438(4) 0.6767(4) 0.58600(14) 0.0238(8) Uani 1 1 d . . . . .
H27P H 0.841588 0.733046 0.561834 0.029 Uiso 1 1 calc R U . . .
C28P C 0.8269(4) 0.6709(4) 0.72074(15) 0.0280(8) Uani 1 1 d . . . . .
H28A H 0.890345 0.749123 0.729115 0.034 Uiso 1 1 calc R U . . .
H28B H 0.849409 0.607367 0.740833 0.034 Uiso 1 1 calc R U . . .
N1A N 0.7856(3) -0.0828(3) 0.15201(12) 0.0281(7) Uani 1 1 d . . . . .
H1AA H 0.759271 -0.064869 0.123690 0.034 Uiso 1 1 calc R U . . .
H1AB H 0.730047 -0.119836 0.171589 0.034 Uiso 1 1 calc R U . . .
N2A N 0.9929(3) 0.0017(3) 0.13594(12) 0.0262(7) Uani 1 1 d . . . . .
H2AA H 0.967553 0.020024 0.107548 0.031 Uiso 1 1 calc R U . . .
H2AB H 1.074597 0.020452 0.145041 0.031 Uiso 1 1 calc R U . . .
N3A N 1.1655(4) -0.1235(7) 0.37325(16) 0.0712(19) Uani 1 1 d . . . . .
H3AA H 1.184154 -0.134879 0.403252 0.085 Uiso 1 1 calc R U . . .
H3AB H 1.226343 -0.089988 0.354956 0.085 Uiso 1 1 calc R U . . .
N4A N 0.9565(3) -0.2060(3) 0.38264(12) 0.0253(7) Uani 1 1 d . . . . .
H4AA H 0.974045 -0.217847 0.412684 0.030 Uiso 1 1 calc R U . . .
H4AB H 0.877274 -0.227775 0.370539 0.030 Uiso 1 1 calc R U . . .
C1A C 0.9079(4) -0.0542(4) 0.16503(14) 0.0242(8) Uani 1 1 d . . . . .
C2A C 0.9507(4) -0.0854(4) 0.21271(13) 0.0225(8) Uani 1 1 d . . . . .
C3A C 1.0555(4) -0.0097(4) 0.23779(14) 0.0269(8) Uani 1 1 d . . . . .
H3A H 1.104505 0.059124 0.223284 0.032 Uiso 1 1 calc R U . . .
C4A C 1.0889(4) -0.0338(5) 0.28383(15) 0.0324(9) Uani 1 1 d . . . . .
H4A H 1.160277 0.018620 0.301006 0.039 Uiso 1 1 calc R U . . .
C5A C 1.0173(4) -0.1357(4) 0.30506(14) 0.0274(8) Uani 1 1 d . . . . .
C6A C 0.9145(5) -0.2143(4) 0.27975(15) 0.0301(9) Uani 1 1 d . . . . .
H6A H 0.866907 -0.284757 0.293721 0.036 Uiso 1 1 calc R U . . .
C7A C 0.8827(4) -0.1879(4) 0.23350(15) 0.0302(9) Uani 1 1 d . . . . .
H7A H 0.812877 -0.241277 0.215843 0.036 Uiso 1 1 calc R U . . .
C8A C 1.0480(4) -0.1562(4) 0.35600(15) 0.0301(9) Uani 1 1 d . . . . .
N1B N 0.5151(4) 0.5820(4) 0.85259(13) 0.0320(8) Uani 1 1 d . . . . .
H1BA H 0.575181 0.618681 0.834598 0.038 Uiso 1 1 calc R U . . .
H1BB H 0.529089 0.585923 0.883779 0.038 Uiso 1 1 calc R U . . .
N2B N 0.3822(4) 0.5146(4) 0.78700(13) 0.0334(8) Uani 1 1 d . . . . .
H2BA H 0.299341 0.499911 0.779353 0.040 Uiso 1 1 d R U . . .
H2BB H 0.419360 0.584983 0.775223 0.040 Uiso 1 1 d R U . . .
N3B N 0.0595(4) 0.1524(3) 0.96979(12) 0.0278(7) Uani 1 1 d . . . . .
H3BA H 0.003541 0.104807 0.986555 0.033 Uiso 1 1 calc R U . . .
H3BB H 0.138106 0.141742 0.969144 0.033 Uiso 1 1 calc R U . . .
N4B N -0.0909(4) 0.2564(4) 0.94635(14) 0.0332(8) Uani 1 1 d . . . . .
H4BA H -0.147379 0.209146 0.963027 0.040 Uiso 1 1 calc R U . . .
H4BB H -0.112856 0.314849 0.930138 0.040 Uiso 1 1 calc R U . . .
C1B C 0.4047(4) 0.5215(4) 0.83296(15) 0.0283(9) Uani 1 1 d . . . . .
C2B C 0.3060(4) 0.4539(4) 0.86314(15) 0.0284(9) Uani 1 1 d . . . . .
C3B C 0.3431(4) 0.3997(4) 0.90336(15) 0.0285(8) Uani 1 1 d . . . . .
H3B H 0.431318 0.408877 0.911930 0.034 Uiso 1 1 calc R U . . .
C4B C 0.2526(4) 0.3325(4) 0.93104(14) 0.0298(9) Uani 1 1 d . . . . .
H4B H 0.278336 0.296962 0.958812 0.036 Uiso 1 1 calc R U . . .
C5B C 0.1225(4) 0.3173(4) 0.91770(14) 0.0256(8) Uani 1 1 d . . . . .
C6B C 0.0852(4) 0.3710(4) 0.87716(15) 0.0289(9) Uani 1 1 d . . . . .
H6B H -0.002870 0.360807 0.867995 0.035 Uiso 1 1 calc R U . . .
C7B C 0.1779(4) 0.4396(4) 0.85024(15) 0.0294(9) Uani 1 1 d . . . . .
H7B H 0.152829 0.476867 0.822793 0.035 Uiso 1 1 calc R U . . .
C8B C 0.0254(4) 0.2396(4) 0.94567(14) 0.0252(8) Uani 1 1 d . . . . .
N1C N 0.5394(3) 0.4976(3) 0.63053(12) 0.0258(7) Uani 1 1 d . . . . .
H1CA H 0.547509 0.519112 0.661288 0.031 Uiso 1 1 calc R U . . .
H1CB H 0.540352 0.421502 0.620486 0.031 Uiso 1 1 calc R U . . .
N2C N 0.5241(3) 0.6934(3) 0.61281(12) 0.0258(7) Uani 1 1 d . . . . .
H2CA H 0.531913 0.718294 0.643256 0.031 Uiso 1 1 calc R U . . .
H2CB H 0.514956 0.745488 0.591062 0.031 Uiso 1 1 calc R U . . .
C1C C 0.5261(4) 0.5787(4) 0.59985(13) 0.0231(8) Uani 1 1 d . . . . .
C2C C 0.5106(4) 0.5377(4) 0.54806(14) 0.0234(8) Uani 1 1 d . . . . .
C3C C 0.5647(4) 0.6187(4) 0.51479(14) 0.0226(7) Uani 1 1 d . . . . .
H3C H 0.609532 0.700105 0.525128 0.027 Uiso 1 1 calc R U . . .
C4C C 0.5538(4) 0.5819(4) 0.46672(14) 0.0238(8) Uani 1 1 d . . . . .
H4C H 0.590109 0.637891 0.444024 0.029 Uiso 1 1 calc R U . . .
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -7 2 0.0174
1 7 -3 0.0319
7 -2 -4 0.0298
0 -7 6 0.0209
2 0 17 0.0255
2 4 12 0.0117
-1 6 -10 0.0441
-2 0 -17 0.0339
-6 -1 8 0.0225
-2 0 18 0.0255
0 0 -18 0.0325
0 0 18 0.0245
5 -1 11 0.0359
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
O1P P1P O2P 111.26(16) . . ?
O1P P1P O3P 112.16(16) . . ?
O1P P1P C1P 105.71(17) . . ?
O2P P1P C1P 108.21(18) . . ?
O3P P1P O2P 109.66(16) . . ?
O3P P1P C1P 109.70(18) . . ?
O9P P2P C28P 105.54(18) . . ?
O10P P2P O9P 114.79(17) . . ?
O10P P2P O11P 111.01(18) . . ?
O10P P2P C28P 107.76(19) . . ?
O11P P2P O9P 110.06(16) . . ?
O11P P2P C28P 107.24(19) . . ?
C8P N1P C5P 116.7(3) . . ?
C8P N1P C18P 123.8(3) . . ?
C18P N1P C5P 119.5(3) . . ?
C21P N2P C22P 124.8(3) . . ?
P1P C1P H1PA 108.6 . . ?
P1P C1P H1PB 108.6 . . ?
H1PA C1P H1PB 107.6 . . ?
C2P C1P P1P 114.6(3) . . ?
C2P C1P H1PA 108.6 . . ?
C2P C1P H1PB 108.6 . . ?
C3P C2P C1P 120.5(4) . . ?
C3P C2P C7P 117.8(4) . . ?
C7P C2P C1P 121.7(4) . . ?
C2P C3P H3P 119.4 . . ?
C4P C3P C2P 121.3(4) . . ?
C4P C3P H3P 119.4 . . ?
C3P C4P H4P 120.2 . . ?
C3P C4P C5P 119.7(4) . . ?
C5P C4P H4P 120.2 . . ?
C4P C5P N1P 119.2(4) . . ?
C6P C5P N1P 120.9(4) . . ?
C6P C5P C4P 119.8(4) . . ?
C5P C6P H6P 120.2 . . ?
C7P C6P C5P 119.6(4) . . ?
C7P C6P H6P 120.2 . . ?
C2P C7P H7P 119.1 . . ?
C6P C7P C2P 121.8(4) . . ?
C6P C7P H7P 119.1 . . ?
O4P C8P N1P 120.0(4) . . ?
O4P C8P C9P 122.4(4) . . ?
N1P C8P C9P 117.5(3) . . ?
C10P C9P C8P 119.7(3) . . ?
C10P C9P C19P 120.3(3) . . ?
C19P C9P C8P 119.9(3) . . ?
C9P C10P H10P 120.0 . . ?
C9P C10P C11P 120.0(4) . . ?
C11P C10P H10P 120.0 . . ?
C10P C11P H11P 118.9 . . ?
C12P C11P C10P 122.1(4) . . ?
C12P C11P H11P 118.9 . . ?
C11P C12P C13P 119.3(3) . . ?
C11P C12P C20P 115.9(4) . . ?
C13P C12P C20P 124.7(3) . . ?
C12P C13P C14P 125.5(3) . . ?
C19P C13P C12P 118.1(3) . . ?
C19P C13P C14P 116.4(3) . . ?
C13P C14P C21P 121.0(4) . . ?
C15P C14P C13P 120.9(3) . . ?
C15P C14P C21P 117.5(3) . . ?
C14P C15P H15P 119.4 . . ?
C14P C15P C16P 121.3(4) . . ?
C16P C15P H15P 119.4 . . ?
C15P C16P H16P 120.0 . . ?
C17P C16P C15P 119.9(4) . . ?
C17P C16P H16P 120.0 . . ?
C16P C17P C18P 119.4(4) . . ?
C16P C17P C19P 119.7(3) . . ?
C19P C17P C18P 120.9(4) . . ?
O5P C18P N1P 121.1(4) . . ?
O5P C18P C17P 121.8(4) . . ?
N1P C18P C17P 117.1(3) . . ?
C9P C19P C13P 119.9(3) . . ?
C9P C19P C17P 118.7(3) . . ?
C17P C19P C13P 121.4(3) . . ?
O6P C20P C12P 117.5(4) . . ?
O7P C20P O6P 124.3(4) . . ?
O7P C20P C12P 118.2(3) . . ?
O8P C21P N2P 125.2(4) . . ?
O8P C21P C14P 119.7(3) . . ?
N2P C21P C14P 115.0(3) . . ?
C23P C22P N2P 121.3(4) . . ?
C23P C22P C27P 120.7(4) . . ?
C27P C22P N2P 117.9(4) . . ?
C22P C23P H23P 120.3 . . ?
C22P C23P C24P 119.4(4) . . ?
C24P C23P H23P 120.3 . . ?
C23P C24P H24P 119.4 . . ?
C25P C24P C23P 121.2(4) . . ?
C25P C24P H24P 119.4 . . ?
C24P C25P C28P 120.6(4) . . ?
C26P C25P C24P 118.4(4) . . ?
C26P C25P C28P 121.0(4) . . ?
C25P C26P H26P 119.5 . . ?
C25P C26P C27P 121.0(4) . . ?
C27P C26P H26P 119.5 . . ?
C22P C27P C26P 119.3(4) . . ?
C22P C27P H27P 120.4 . . ?
C26P C27P H27P 120.4 . . ?
P2P C28P H28A 108.2 . . ?
P2P C28P H28B 108.2 . . ?
C25P C28P P2P 116.5(3) . . ?
C25P C28P H28A 108.2 . . ?
C25P C28P H28B 108.2 . . ?
H28A C28P H28B 107.3 . . ?
H1AA N1A H1AB 120.0 . . ?
C1A N1A H1AA 120.0 . . ?
C1A N1A H1AB 120.0 . . ?
H2AA N2A H2AB 120.0 . . ?
C1A N2A H2AA 120.0 . . ?
C1A N2A H2AB 120.0 . . ?
H3AA N3A H3AB 120.0 . . ?
C8A N3A H3AA 120.0 . . ?
C8A N3A H3AB 120.0 . . ?
H4AA N4A H4AB 120.0 . . ?
C8A N4A H4AA 120.0 . . ?
C8A N4A H4AB 120.0 . . ?
N1A C1A N2A 120.8(4) . . ?
N1A C1A C2A 119.3(4) . . ?
N2A C1A C2A 119.9(4) . . ?
C3A C2A C1A 120.6(4) . . ?
C7A C2A C1A 120.0(4) . . ?
C7A C2A C3A 119.4(4) . . ?
C2A C3A H3A 119.9 . . ?
C4A C3A C2A 120.3(4) . . ?
C4A C3A H3A 119.9 . . ?
C3A C4A H4A 120.1 . . ?
C3A C4A C5A 119.8(4) . . ?
C5A C4A H4A 120.1 . . ?
C4A C5A C8A 119.6(4) . . ?
C6A C5A C4A 120.3(4) . . ?
C6A C5A C8A 120.0(4) . . ?
C5A C6A H6A 120.7 . . ?
C5A C6A C7A 118.7(4) . . ?
C7A C6A H6A 120.7 . . ?
C2A C7A C6A 121.4(4) . . ?
C2A C7A H7A 119.3 . . ?
C6A C7A H7A 119.3 . . ?
N3A C8A N4A 120.8(4) . . ?
N3A C8A C5A 119.5(4) . . ?
N4A C8A C5A 119.6(4) . . ?
H1BA N1B H1BB 120.0 . . ?
C1B N1B H1BA 120.0 . . ?
C1B N1B H1BB 120.0 . . ?
H2BA N2B H2BB 108.6 . . ?
C1B N2B H2BA 111.3 . . ?
C1B N2B H2BB 109.9 . . ?
H3BA N3B H3BB 120.0 . . ?
C8B N3B H3BA 120.0 . . ?
C8B N3B H3BB 120.0 . . ?
H4BA N4B H4BB 120.0 . . ?
C8B N4B H4BA 120.0 . . ?
C8B N4B H4BB 120.0 . . ?
N1B C1B C2B 119.9(4) . . ?
N2B C1B N1B 120.9(4) . . ?
N2B C1B C2B 119.1(4) . . ?
C3B C2B C1B 119.7(4) . . ?
C7B C2B C1B 120.3(4) . . ?
C7B C2B C3B 119.9(4) . . ?
C2B C3B H3B 119.7 . . ?
C4B C3B C2B 120.6(4) . . ?
C4B C3B H3B 119.7 . . ?
C3B C4B H4B 120.3 . . ?
C3B C4B C5B 119.4(4) . . ?
C5B C4B H4B 120.3 . . ?
C4B C5B C8B 119.6(4) . . ?
C6B C5B C4B 120.0(4) . . ?
C6B C5B C8B 120.4(4) . . ?
C5B C6B H6B 120.2 . . ?
C7B C6B C5B 119.6(4) . . ?
C7B C6B H6B 120.2 . . ?
C2B C7B C6B 120.5(4) . . ?
C2B C7B H7B 119.7 . . ?
C6B C7B H7B 119.7 . . ?
N3B C8B C5B 118.2(4) . . ?
N4B C8B N3B 120.6(4) . . ?
N4B C8B C5B 121.2(4) . . ?
H1CA N1C H1CB 120.0 . . ?
C1C N1C H1CA 120.0 . . ?
C1C N1C H1CB 120.0 . . ?
H2CA N2C H2CB 120.0 . . ?
C1C N2C H2CA 120.0 . . ?
C1C N2C H2CB 120.0 . . ?
N1C C1C N2C 122.6(4) . . ?
N1C C1C C2C 118.2(4) . . ?
N2C C1C C2C 119.2(4) . . ?
C3C C2C C1C 119.5(4) . . ?
C3C C2C C4C 120.1(4) . 2_666 ?
C4C C2C C1C 120.4(4) 2_666 . ?
C2C C3C H3C 119.7 . . ?
C4C C3C C2C 120.5(4) . . ?
C4C C3C H3C 119.7 . . ?
C2C C4C H4C 120.3 2_666 . ?
C3C C4C C2C 119.4(4) . 2_666 ?
C3C C4C H4C 120.3 . . ?
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
P1P O1P 1.521(3) . ?
P1P O2P 1.529(3) . ?
P1P O3P 1.527(3) . ?
P1P C1P 1.830(4) . ?
P2P O9P 1.528(3) . ?
P2P O10P 1.516(3) . ?
P2P O11P 1.525(3) . ?
P2P C28P 1.839(4) . ?
O4P C8P 1.230(5) . ?
O5P C18P 1.218(5) . ?
O6P C20P 1.262(5) . ?
O7P C20P 1.255(5) . ?
O8P C21P 1.247(5) . ?
N1P C5P 1.445(5) . ?
N1P C8P 1.394(5) . ?
N1P C18P 1.394(5) . ?
N2P C21P 1.344(5) . ?
N2P C22P 1.437(5) . ?
C1P H1PA 0.9900 . ?
C1P H1PB 0.9900 . ?
C1P C2P 1.519(5) . ?
C2P C3P 1.390(6) . ?
C2P C7P 1.400(6) . ?
C3P H3P 0.9500 . ?
C3P C4P 1.382(6) . ?
C4P H4P 0.9500 . ?
C4P C5P 1.403(6) . ?
C5P C6P 1.384(6) . ?
C6P H6P 0.9500 . ?
C6P C7P 1.377(6) . ?
C7P H7P 0.9500 . ?
C8P C9P 1.478(5) . ?
C9P C10P 1.370(6) . ?
C9P C19P 1.418(5) . ?
C10P H10P 0.9500 . ?
C10P C11P 1.394(5) . ?
C11P H11P 0.9500 . ?
C11P C12P 1.377(6) . ?
C12P C13P 1.436(6) . ?
C12P C20P 1.512(5) . ?
C13P C14P 1.444(5) . ?
C13P C19P 1.424(5) . ?
C14P C15P 1.366(6) . ?
C14P C21P 1.503(5) . ?
C15P H15P 0.9500 . ?
C15P C16P 1.417(5) . ?
C16P H16P 0.9500 . ?
C16P C17P 1.372(6) . ?
C17P C18P 1.464(5) . ?
C17P C19P 1.421(5) . ?
C22P C23P 1.377(6) . ?
C22P C27P 1.389(6) . ?
C23P H23P 0.9500 . ?
C23P C24P 1.394(5) . ?
C24P H24P 0.9500 . ?
C24P C25P 1.394(6) . ?
C25P C26P 1.389(6) . ?
C25P C28P 1.501(6) . ?
C26P H26P 0.9500 . ?
C26P C27P 1.396(5) . ?
C27P H27P 0.9500 . ?
C28P H28A 0.9900 . ?
C28P H28B 0.9900 . ?
N1A H1AA 0.8800 . ?
N1A H1AB 0.8800 . ?
N1A C1A 1.312(5) . ?
N2A H2AA 0.8800 . ?
N2A H2AB 0.8800 . ?
N2A C1A 1.326(5) . ?
N3A H3AA 0.8800 . ?
N3A H3AB 0.8800 . ?
N3A C8A 1.298(6) . ?
N4A H4AA 0.8800 . ?
N4A H4AB 0.8800 . ?
N4A C8A 1.306(6) . ?
C1A C2A 1.481(5) . ?
C2A C3A 1.387(6) . ?
C2A C7A 1.383(6) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.383(6) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.399(6) . ?
C5A C6A 1.389(6) . ?
C5A C8A 1.495(6) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.392(6) . ?
C7A H7A 0.9500 . ?
N1B H1BA 0.8800 . ?
N1B H1BB 0.8800 . ?
N1B C1B 1.310(6) . ?
N2B H2BA 0.8836 . ?
N2B H2BB 0.8842 . ?
N2B C1B 1.299(5) . ?
N3B H3BA 0.8800 . ?
N3B H3BB 0.8800 . ?
N3B C8B 1.317(5) . ?
N4B H4BA 0.8800 . ?
N4B H4BB 0.8800 . ?
N4B C8B 1.304(6) . ?
C1B C2B 1.485(6) . ?
C2B C3B 1.391(6) . ?
C2B C7B 1.381(6) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.385(6) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.403(6) . ?
C5B C6B 1.396(6) . ?
C5B C8B 1.483(6) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.393(6) . ?
C7B H7B 0.9500 . ?
N1C H1CA 0.8800 . ?
N1C H1CB 0.8800 . ?
N1C C1C 1.304(5) . ?
N2C H2CA 0.8800 . ?
N2C H2CB 0.8800 . ?
N2C C1C 1.313(5) . ?
C1C C2C 1.493(5) . ?
C2C C3C 1.389(5) . ?
C2C C4C 1.389(6) 2_666 ?
C3C H3C 0.9500 . ?
C3C C4C 1.384(5) . ?
C4C H4C 0.9500 . ?
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
P1P C1P C2P C3P 71.2(5) . . . . ?
P1P C1P C2P C7P -111.0(4) . . . . ?
O1P P1P C1P C2P -178.3(3) . . . . ?
O2P P1P C1P C2P -59.0(3) . . . . ?
O3P P1P C1P C2P 60.6(3) . . . . ?
O4P C8P C9P C10P 7.2(6) . . . . ?
O4P C8P C9P C19P -168.7(4) . . . . ?
O9P P2P C28P C25P 178.7(3) . . . . ?
O10P P2P C28P C25P -58.2(4) . . . . ?
O11P P2P C28P C25P 61.4(4) . . . . ?
N1P C5P C6P C7P 179.3(4) . . . . ?
N1P C8P C9P C10P -170.8(4) . . . . ?
N1P C8P C9P C19P 13.4(6) . . . . ?
N2P C22P C23P C24P 179.0(4) . . . . ?
N2P C22P C27P C26P -178.6(4) . . . . ?
C1P C2P C3P C4P 179.1(4) . . . . ?
C1P C2P C7P C6P -178.6(4) . . . . ?
C2P C3P C4P C5P -1.0(6) . . . . ?
C3P C2P C7P C6P -0.7(6) . . . . ?
C3P C4P C5P N1P -178.8(4) . . . . ?
C3P C4P C5P C6P 0.1(6) . . . . ?
C4P C5P C6P C7P 0.4(6) . . . . ?
C5P N1P C8P O4P 0.1(6) . . . . ?
C5P N1P C8P C9P 178.1(3) . . . . ?
C5P N1P C18P O5P -10.8(6) . . . . ?
C5P N1P C18P C17P 168.9(3) . . . . ?
C5P C6P C7P C2P -0.1(6) . . . . ?
C7P C2P C3P C4P 1.3(6) . . . . ?
C8P N1P C5P C4P -106.5(4) . . . . ?
C8P N1P C5P C6P 74.6(5) . . . . ?
C8P N1P C18P O5P 170.8(4) . . . . ?
C8P N1P C18P C17P -9.5(6) . . . . ?
C8P C9P C10P C11P -176.8(4) . . . . ?
C8P C9P C19P C13P 171.5(4) . . . . ?
C8P C9P C19P C17P -9.6(5) . . . . ?
C9P C10P C11P C12P 4.2(6) . . . . ?
C10P C9P C19P C13P -4.3(6) . . . . ?
C10P C9P C19P C17P 174.6(4) . . . . ?
C10P C11P C12P C13P -2.0(6) . . . . ?
C10P C11P C12P C20P -177.6(4) . . . . ?
C11P C12P C13P C14P 176.7(4) . . . . ?
C11P C12P C13P C19P -3.2(6) . . . . ?
C11P C12P C20P O6P -53.1(5) . . . . ?
C11P C12P C20P O7P 124.5(4) . . . . ?
C12P C13P C14P C15P 173.8(4) . . . . ?
C12P C13P C14P C21P -14.9(6) . . . . ?
C12P C13P C19P C9P 6.3(5) . . . . ?
C12P C13P C19P C17P -172.5(4) . . . . ?
C13P C12P C20P O6P 131.6(4) . . . . ?
C13P C12P C20P O7P -50.7(6) . . . . ?
C13P C14P C15P C16P 1.0(6) . . . . ?
C13P C14P C21P O8P -44.1(5) . . . . ?
C13P C14P C21P N2P 139.7(4) . . . . ?
C14P C13P C19P C9P -173.6(3) . . . . ?
C14P C13P C19P C17P 7.5(5) . . . . ?
C14P C15P C16P C17P 3.6(6) . . . . ?
C15P C14P C21P O8P 127.5(4) . . . . ?
C15P C14P C21P N2P -48.7(5) . . . . ?
C15P C16P C17P C18P 179.2(4) . . . . ?
C15P C16P C17P C19P -2.3(6) . . . . ?
C16P C17P C18P O5P 11.4(6) . . . . ?
C16P C17P C18P N1P -168.2(4) . . . . ?
C16P C17P C19P C9P 177.8(4) . . . . ?
C16P C17P C19P C13P -3.4(6) . . . . ?
C18P N1P C5P C4P 75.0(5) . . . . ?
C18P N1P C5P C6P -103.9(5) . . . . ?
C18P N1P C8P O4P 178.5(4) . . . . ?
C18P N1P C8P C9P -3.4(6) . . . . ?
C18P C17P C19P C9P -3.8(6) . . . . ?
C18P C17P C19P C13P 175.0(4) . . . . ?
C19P C9P C10P C11P -1.0(6) . . . . ?
C19P C13P C14P C15P -6.3(6) . . . . ?
C19P C13P C14P C21P 165.0(3) . . . . ?
C19P C17P C18P O5P -167.0(4) . . . . ?
C19P C17P C18P N1P 13.4(6) . . . . ?
C20P C12P C13P C14P -8.2(6) . . . . ?
C20P C12P C13P C19P 171.9(4) . . . . ?
C21P N2P C22P C23P 46.7(6) . . . . ?
C21P N2P C22P C27P -137.1(4) . . . . ?
C21P C14P C15P C16P -170.6(4) . . . . ?
C22P N2P C21P O8P 0.2(7) . . . . ?
C22P N2P C21P C14P 176.2(3) . . . . ?
C22P C23P C24P C25P -1.5(6) . . . . ?
C23P C22P C27P C26P -2.4(6) . . . . ?
C23P C24P C25P C26P -0.4(6) . . . . ?
C23P C24P C25P C28P 178.4(4) . . . . ?
C24P C25P C26P C27P 0.9(6) . . . . ?
C24P C25P C28P P2P -109.5(4) . . . . ?
C25P C26P C27P C22P 0.5(6) . . . . ?
C26P C25P C28P P2P 69.2(5) . . . . ?
C27P C22P C23P C24P 2.9(6) . . . . ?
C28P C25P C26P C27P -177.9(4) . . . . ?
N1A C1A C2A C3A -146.7(4) . . . . ?
N1A C1A C2A C7A 30.4(6) . . . . ?
N2A C1A C2A C3A 33.6(6) . . . . ?
N2A C1A C2A C7A -149.3(4) . . . . ?
C1A C2A C3A C4A 174.8(4) . . . . ?
C1A C2A C7A C6A -174.9(4) . . . . ?
C2A C3A C4A C5A 0.5(7) . . . . ?
C3A C2A C7A C6A 2.2(7) . . . . ?
C3A C4A C5A C6A 1.5(7) . . . . ?
C3A C4A C5A C8A -175.6(4) . . . . ?
C4A C5A C6A C7A -1.6(7) . . . . ?
C4A C5A C8A N3A -32.5(7) . . . . ?
C4A C5A C8A N4A 147.1(4) . . . . ?
C5A C6A C7A C2A -0.3(7) . . . . ?
C6A C5A C8A N3A 150.4(5) . . . . ?
C6A C5A C8A N4A -30.0(6) . . . . ?
C7A C2A C3A C4A -2.3(6) . . . . ?
C8A C5A C6A C7A 175.5(4) . . . . ?
N1B C1B C2B C3B -33.3(6) . . . . ?
N1B C1B C2B C7B 149.8(4) . . . . ?
N2B C1B C2B C3B 143.4(4) . . . . ?
N2B C1B C2B C7B -33.5(6) . . . . ?
C1B C2B C3B C4B -177.7(4) . . . . ?
C1B C2B C7B C6B 176.8(4) . . . . ?
C2B C3B C4B C5B 1.2(6) . . . . ?
C3B C2B C7B C6B -0.1(7) . . . . ?
C3B C4B C5B C6B -0.8(6) . . . . ?
C3B C4B C5B C8B 176.6(4) . . . . ?
C4B C5B C6B C7B -0.1(6) . . . . ?
C4B C5B C8B N3B -25.0(6) . . . . ?
C4B C5B C8B N4B 155.3(4) . . . . ?
C5B C6B C7B C2B 0.5(7) . . . . ?
C6B C5B C8B N3B 152.4(4) . . . . ?
C6B C5B C8B N4B -27.3(6) . . . . ?
C7B C2B C3B C4B -0.8(7) . . . . ?
C8B C5B C6B C7B -177.4(4) . . . . ?
N1C C1C C2C C3C -144.2(4) . . . . ?
N1C C1C C2C C4C 33.8(5) . . . 2_666 ?
N2C C1C C2C C3C 36.8(5) . . . . ?
N2C C1C C2C C4C -145.3(4) . . . 2_666 ?
C1C C2C C3C C4C 178.7(4) . . . . ?
C2C C3C C4C C2C -0.7(6) . . . 2_666 ?
C4C C2C C3C C4C 0.7(6) 2_666 . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.328 -0.852 -0.888 1183.7 407.3 '40 water'
