#------------------------------------------------------------------------------
#$Date: 2024-03-04 21:46:37 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290078 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/26/7132670.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_7132670
loop_
_publ_author_name
'Shayan, Mohsen'
'Abdollahi, Maryam F.'
'Lawrence, Mason Chester'
'Guinand, Etienne C.'
'Goulet, Maxime'
'George, Tanner'
'Masuda, Jason D.'
'Katz, Michael J.'
'Laventure, Audrey'
'Werner-Zwanziger, Ulrike'
'Chitnis, Saurabh S.'
_publ_section_title
;
 Rigid PN cages as 3-dimensional building blocks for crystalline or
 amorphous networked materials.
;
_journal_issue                   19
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2629
_journal_page_last               2632
_journal_paper_doi               10.1039/d3cc05804b
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C15 H18.80 N5 O2 P1'
_chemical_formula_sum            'C15 H18.8 N5 O2 P'
_chemical_formula_weight         332.12
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_block_doi                 10.5517/ccdc.csd.cc2h3x3n
_audit_creation_date             2022-05-25
_audit_creation_method           'CRYSTALS_ver_14.61_build_7809 '
_audit_update_record
;
2023-09-26 deposited with the CCDC.	2024-02-05 downloaded from the CCDC.
;
_cell_angle_alpha                108.6532(12)
_cell_angle_beta                 99.9637(12)
_cell_angle_gamma                113.6479(16)
_cell_formula_units_Z            2
_cell_length_a                   9.04350(15)
_cell_length_b                   10.15596(16)
_cell_length_c                   10.73364(12)
_cell_measurement_reflns_used    12290
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      77.8890
_cell_measurement_theta_min      4.6120
_cell_volume                     802.40(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.9820
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  26.00   0.50    0.05    --  -48.57  19.00  90.00   84
  2  ω    -75.00  24.00   0.50    0.05    --  -48.57  88.00 -29.00  198
  3  ω   -117.00 -18.00   0.50    0.20    --  -90.00  88.00 -29.00  198
  4  ω    -65.00 -18.00   0.50    0.20    --  -90.00  61.00 -30.00   94
  5  ω    -34.00  24.00   0.50    0.05    --  -48.57  37.00-120.00  116
  6  ω    -16.00  26.00   0.50    0.05    --  -48.57  19.00-120.00   84
  7  ω    -16.00  26.00   0.50    0.05    --  -48.57  19.00 -30.00   84
  8  ω    -16.00  26.00   0.50    0.05    --  -48.57  19.00  30.00   84
  9  ω   -121.00 -39.00   0.50    0.05    --  -48.57 -37.00 -30.00  164
 10  ω   -120.00 -35.00   0.50    0.05    --  -48.57 -57.00 -60.00  170
 11  ω   -120.00 -35.00   0.50    0.05    --  -48.57 -57.00-120.00  170
 12  ω   -120.00 -27.00   0.50    0.05    --  -48.57 -77.00-180.00  186
 13  ω   -120.00 -35.00   0.50    0.05    --  -48.57 -57.00-150.00  170
 14  ω   -120.00 -27.00   0.50    0.05    --  -48.57 -77.00  60.00  186
 15  ω   -120.00 -35.00   0.50    0.05    --  -48.57 -57.00  90.00  170
 16  ω   -161.00 -75.00   0.50    0.20    --  -90.00 -61.00  30.00  172
 17  ω   -161.00 -68.00   0.50    0.20    --  -90.00 -77.00 -90.00  186
 18  ω   -161.00 -68.00   0.50    0.20    --  -90.00 -77.00 -60.00  186
 19  ω   -161.00 -68.00   0.50    0.20    --  -90.00 -77.00 -30.00  186
 20  ω   -161.00 -69.00   0.50    0.20    --  -90.00 -75.00   4.24  184
 21  ω   -161.00 -69.00   0.50    0.20    --  -90.00 -74.00-150.43  184
 22  ω   -161.00 -68.00   0.50    0.20    --  -90.00 -77.00  60.00  186
 23  ω   -161.00 -68.00   0.50    0.20    --  -90.00 -77.00  90.00  186
 24  ω   -161.00 -69.00   0.50    0.20    --  -90.00 -75.00 125.95  184
 25  ω   -161.00 -71.00   0.50    0.20    --  -90.00 -70.00 153.75  180
 26  ω   -161.00 -74.00   0.50    0.20    --  -90.00 -62.00-130.64  174
 27  ω   -161.00 -79.00   0.50    0.20    --  -90.00 -88.00-145.00  164
 28  ω   -161.00 -83.00   0.50    0.20    --  -90.00 -94.00 -60.00  156
 29  ω   -120.00 -73.00   0.50    0.05    --  -48.57-125.00 -30.00   94
 30  ω     40.00  79.00   0.50    0.20    --  111.50 -61.00 -30.00   78
 31  ω     40.00  79.00   0.50    0.20    --  111.50 -61.00  60.00   78
 32  ω     40.00  79.00   0.50    0.20    --  111.50 -61.00  30.00   78
 33  ω     40.00  79.00   0.50    0.20    --  111.50 -61.00 -90.00   78
 34  ω     40.00  79.00   0.50    0.20    --  111.50 -61.00-150.00   78
 35  ω    101.00 178.00   0.50    0.20    --  111.50  88.00 -29.00  154
 36  ω     95.00 178.00   0.50    0.20    --  111.50 125.00   0.00  166
 37  ω     40.00  79.00   0.50    0.20    --  111.50 -61.00   0.00   78
 38  ω     34.00  95.00   0.50    0.05    --   48.57-125.00  90.00  122
 39  ω     40.00 105.00   0.50    0.20    --  111.50 -94.00 -60.00  130
 40  ω     40.00 111.00   0.50    0.20    --  111.50-125.00-150.00  142
 41  ω     40.00 105.00   0.50    0.20    --  111.50 -94.00-150.00  130
 42  ω     40.00 111.00   0.50    0.20    --  111.50-125.00  30.00  142
 43  ω     40.00 105.00   0.50    0.20    --  111.50 -94.00  30.00  130
 44  ω     40.00 105.00   0.50    0.20    --  111.50 -94.00  90.00  130
 45  ω     40.00 107.00   0.50    0.20    --  111.50-102.00 168.23  134
 46  ω     40.00 105.00   0.50    0.20    --  111.50 -94.00 150.00  130
 47  ω     40.00 105.00   0.50    0.20    --  111.50 -94.00 120.00  130
 48  ω     40.00 105.00   0.50    0.20    --  111.50 -94.00   0.00  130
 49  ω    -21.00  75.00   0.50    0.05    --   48.57 -88.00-145.00  192
 50  ω     40.00 138.00   0.50    0.20    --  111.50 -88.00-145.00  196
 51  ω     40.00 105.00   0.50    0.20    --  111.50 -94.00 -90.00  130
 52  ω    101.00 178.00   0.50    0.20    --  111.50  15.00  60.00  154
 53  ω     96.00 178.00   0.50    0.20    --  111.50  61.00  60.00  164
 54  ω     96.00 178.00   0.50    0.20    --  111.50  61.00  90.00  164
 55  ω    101.00 178.00   0.50    0.20    --  111.50  45.00 120.00  154
 56  ω     90.00 178.00   0.50    0.20    --  111.50  77.00 -30.00  176
 57  ω     90.00 178.00   0.50    0.20    --  111.50  77.00 -90.00  176
 58  ω    101.00 178.00   0.50    0.20    --  111.50  45.00 -60.00  154
 59  ω    101.00 178.00   0.50    0.20    --  111.50  45.00-120.00  154
 60  ω    101.00 178.00   0.50    0.20    --  111.50  45.00-150.00  154
 61  ω    101.00 178.00   0.50    0.20    --  111.50  30.00-180.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0824295000
_diffrn_orient_matrix_UB_12      -0.1054204000
_diffrn_orient_matrix_UB_13      0.0059062000
_diffrn_orient_matrix_UB_21      -0.1316621000
_diffrn_orient_matrix_UB_22      -0.1288573000
_diffrn_orient_matrix_UB_23      -0.1457414000
_diffrn_orient_matrix_UB_31      0.1232623000
_diffrn_orient_matrix_UB_32      0.0773036000
_diffrn_orient_matrix_UB_33      -0.0694034000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_sigmaI/netI    0.0844
_diffrn_reflns_av_unetI/netI     0.084
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26957
_diffrn_reflns_theta_full        74.3338
_diffrn_reflns_theta_max         79.2401
_diffrn_reflns_theta_min         4.6364
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.673
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       chunk
_exptl_crystal_F_000             349.606
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.52
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         3431
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.0039078
_refine_ls_shift/su_mean         0.0001581
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.04P)² + 0.82P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1126
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1126
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                3101
_reflns_number_total             3431
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.96
_oxford_diffrn_Wilson_scale      0.02
_oxford_refine_ls_r_factor_ref   0.0486
_oxford_refine_ls_scale          8.0(3)
_oxford_reflns_number_all        3431
_cod_data_source_file            d3cc05804b2.cif
_cod_data_source_block           MS-23-pyr
_cod_depositor_comments
'Adding full bibliography for 7132669--7132673.cif.'
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C15 H18.80 N5 O2 P1'
_cod_database_code               7132670
_cell_oxdiff_length_a            9.04350(15)
_cell_oxdiff_length_b            10.15596(16)
_cell_oxdiff_length_c            10.73364(12)
_cell_oxdiff_angle_alpha         108.6532(12)
_cell_oxdiff_angle_beta          99.9637(12)
_cell_oxdiff_angle_gamma         113.6479(16)
_cell_oxdiff_volume              802.40(2)
_cell_oxdiff_measurement_reflns_used 12290
_oxdiff_exptl_absorpt_empirical_full_min 0.510
_oxdiff_exptl_absorpt_empirical_full_max 2.271
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_oxdiff_digest_frames
;
012740efbe82df744cb1f4cf326c20b9c1089407dee
;
_diffrn_oxdiff_digest_hkl
;
01ebe1d891ba021d4f9c5870d7db261a0b8d19
;
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_theta     74.33
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'P2N8O4C20H28 (NC5H5)2'
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_oxford_refine_ls_r_factor_all   0.0486
_oxford_refine_ls_wr_factor_all  0.1126
loop_
_symmetry_equiv_pos_as_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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
P1 P 0.93879(6) 0.10769(5) 0.49559(5) 0.0223 1.0000 Uani . . . . . .
N2 N 0.8705(2) 0.21883(19) 0.47852(16) 0.0284 1.0000 Uani . . . . . .
N14 N 0.9013(4) -0.0284(3) 0.3365(3) 0.0231 0.5000 Uani . . . . . .
N15 N 0.9342(4) -0.1548(3) 0.3435(3) 0.0239 0.5000 Uani . U . . . .
N16 N 0.8579(4) -0.1875(3) 0.4228(3) 0.0244 0.5000 Uani . U . . . .
N19 N 0.7936(4) -0.0750(3) 0.4380(3) 0.0232 0.5000 Uani . U . . . .
N20 N 0.8426(4) -0.0133(3) 0.5706(3) 0.0231 0.5000 Uani . U . . . .
N23 N 0.9287(4) -0.1008(4) 0.5979(3) 0.0247 0.5000 Uani . U . . . .
N25 N 0.6357(4) 0.9892(4) 0.8652(3) 0.0355 0.700(6) Uani . . P 2 1 .
N32 N 0.6015(7) 1.2458(6) 1.0821(7) 0.0307 0.300(6) Uani . . P 2 2 .
C3 C 0.8255(2) 0.3201(2) 0.56348(18) 0.0222 1.0000 Uani . . . . . .
C4 C 0.8285(2) 0.3391(2) 0.69938(19) 0.0265 1.0000 Uani . . . . . .
C5 C 0.7827(2) 0.4442(2) 0.7777(2) 0.0289 1.0000 Uani . . . . . .
C6 C 0.7285(2) 0.5308(2) 0.7222(2) 0.0299 1.0000 Uani . . . . . .
C7 C 0.7216(2) 0.5100(2) 0.5867(2) 0.0304 1.0000 Uani . . . . . .
C8 C 0.7712(2) 0.4084(2) 0.5092(2) 0.0262 1.0000 Uani . . . . . .
C9 C 0.6854(3) 0.6464(3) 0.8094(2) 0.0513 1.0000 Uani . U . . . .
C17 C 0.790(2) -0.319(2) 0.2541(14) 0.0347 0.5000 Uani . U . . . .
C18 C 0.771(2) -0.317(2) 0.2813(14) 0.0339 0.5000 Uani . U . . . .
C21 C 0.649(2) -0.1169(17) 0.4875(10) 0.0285 0.5000 Uani . U . . . .
C22 C 0.6522(19) -0.1046(17) 0.5246(10) 0.0299 0.5000 Uani . U . . . .
C24 C 1.0092(3) -0.0484(3) 0.7535(2) 0.0432 1.0000 Uani . U . . . .
C26 C 0.4990(6) 1.0054(6) 0.8253(5) 0.0313 0.700(6) Uani . . P 2 1 .
C27 C 0.7016(9) 1.0960(9) 0.8747(7) 0.0299 0.300(6) Uani . . P 2 2 .
C28 C 0.5340(14) 1.0745(14) 0.8446(10) 0.0309 0.300(6) Uani . . P 2 2 .
C29 C 0.4933(8) 1.1416(7) 0.8930(6) 0.0343 0.700(6) Uani . . P 2 1 .
C30 C 0.4904(16) 1.1530(15) 0.9480(12) 0.0298 0.300(6) Uani . . P 2 2 .
C31 C 0.6310(4) 1.2670(4) 1.0067(4) 0.0398 0.700(6) Uani . . P 2 1 .
C33 C 0.7761(5) 1.2527(5) 1.0477(5) 0.0395 0.700(6) Uani . . P 2 1 .
C34 C 0.7612(11) 1.2658(9) 1.1098(11) 0.0302 0.300(6) Uani . . P 2 2 .
C35 C 0.8168(11) 1.1954(14) 1.0099(11) 0.0282 0.300(6) Uani . . P 2 2 .
C36 C 0.7725(5) 1.1136(7) 0.9735(4) 0.0372 0.700(6) Uani . . P 2 1 .
H41 H 0.8607 0.2793 0.7371 0.036(3) 1.0000 Uiso R . . . . .
H51 H 0.7853 0.4553 0.8690 0.039(3) 1.0000 Uiso R . . . . .
H71 H 0.6847 0.5672 0.5502 0.041(3) 1.0000 Uiso R . . . . .
H81 H 0.7694 0.3968 0.4198 0.037(3) 1.0000 Uiso R . . . . .
H121 H 0.6292 0.8129 0.7783 0.060(16) 0.46(3) Uiso R . P 3 1 .
H131 H 0.5167 0.7018 0.8048 0.085(16) 0.34(3) Uiso R . P 3 2 .
H171 H 0.8241 -0.3989 0.2547 0.070(3) 0.5000 Uiso R . . . . .
H172 H 0.7544 -0.3293 0.1589 0.070(3) 0.5000 Uiso R . . . . .
H173 H 0.6948 -0.3334 0.2897 0.071(3) 0.5000 Uiso R . . . . .
H181 H 0.8009 -0.3981 0.2855 0.088(3) 0.5000 Uiso R . . . . .
H182 H 0.8086 -0.2847 0.2120 0.088(3) 0.5000 Uiso R . . . . .
H183 H 0.6476 -0.3611 0.2555 0.088(3) 0.5000 Uiso R . . . . .
H211 H 0.5743 -0.2315 0.4438 0.090(3) 0.5000 Uiso R . . . . .
H212 H 0.5856 -0.0652 0.4605 0.090(3) 0.5000 Uiso R . . . . .
H213 H 0.6909 -0.0777 0.5899 0.090(3) 0.5000 Uiso R . . . . .
H221 H 0.6053 -0.0311 0.5301 0.081(3) 0.5000 Uiso R . . . . .
H222 H 0.6196 -0.1615 0.5809 0.081(3) 0.5000 Uiso R . . . . .
H223 H 0.6072 -0.1839 0.4259 0.082(3) 0.5000 Uiso R . . . . .
H241 H 1.0563 -0.1142 0.7655 0.047(3) 1.0000 Uiso R . . . . .
H242 H 1.0874 0.0486 0.7964 0.047(3) 1.0000 Uiso R . . . . .
H243 H 0.9194 -0.0679 0.7885 0.048(3) 1.0000 Uiso R . . . . .
H261 H 0.4048 0.9207 0.7485 0.044(3) 0.700(6) Uiso R . P 2 1 .
H271 H 0.7321 1.0420 0.8054 0.032(3) 0.300(6) Uiso R . P 2 2 .
H281 H 0.4560 1.0141 0.7540 0.041(3) 0.300(6) Uiso R . P 2 2 .
H291 H 0.3941 1.1502 0.8611 0.049(3) 0.700(6) Uiso R . P 2 1 .
H301 H 0.3789 1.1385 0.9271 0.035(3) 0.300(6) Uiso R . P 2 2 .
H311 H 0.6247 1.3576 1.0529 0.054(3) 0.700(6) Uiso R . P 2 1 .
H331 H 0.8721 1.3324 1.1224 0.053(3) 0.700(6) Uiso R . P 2 1 .
H341 H 0.8402 1.3309 1.2009 0.033(3) 0.300(6) Uiso R . P 2 2 .
H351 H 0.9284 1.2110 1.0335 0.028(3) 0.300(6) Uiso R . P 2 2 .
H361 H 0.8709 1.1054 1.0013 0.053(3) 0.700(6) Uiso R . P 2 1 .
O10 O 0.696(2) 0.658(3) 0.9382(10) 0.0625 0.46(3) Uani . U P 3 1 .
O11 O 0.7430(14) 0.7137(11) 0.9352(8) 0.0398 0.54(3) Uani . U P 3 2 .
O12 O 0.6236(11) 0.7136(8) 0.7304(8) 0.0284 0.46(3) Uani . . P 3 1 .
O13 O 0.575(2) 0.669(2) 0.7462(8) 0.0563 0.54(3) Uani . . P 3 2 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2023-1vnnr 2023
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N23 2_756 P1 . N15 2_756 101.08(14) yes
N23 2_756 P1 . N16 2_756 60.51(15) yes
N15 2_756 P1 . N16 2_756 43.55(16) yes
N23 2_756 P1 . N2 . 110.42(12) yes
N15 2_756 P1 . N2 . 119.09(11) yes
N16 2_756 P1 . N2 . 117.26(12) yes
N23 2_756 P1 . N14 . 49.29(14) yes
N15 2_756 P1 . N14 . 129.77(13) yes
N16 2_756 P1 . N14 . 104.56(15) yes
N2 . P1 . N14 . 110.00(11) yes
N23 2_756 P1 . N19 . 104.39(15) yes
N15 2_756 P1 . N19 . 105.39(15) yes
N16 2_756 P1 . N19 . 127.87(14) yes
N2 . P1 . N19 . 114.72(12) yes
N14 . P1 . N19 . 59.61(15) yes
N23 2_756 P1 . N20 . 130.56(13) yes
N15 2_756 P1 . N20 . 65.77(14) yes
N16 2_756 P1 . N20 . 104.48(15) yes
N2 . P1 . N20 . 117.55(11) yes
N14 . P1 . N20 . 101.09(14) yes
N19 . P1 . N20 . 44.71(15) yes
P1 . N2 . C3 . 135.04(14) yes
C24 2_756 N14 . N23 2_756 61.1(2) yes
C24 2_756 N14 . P1 . 113.1(2) yes
N23 2_756 N14 . P1 . 65.68(17) yes
C24 2_756 N14 . N15 . 113.0(2) yes
N23 2_756 N14 . N15 . 99.5(2) yes
P1 . N14 . N15 . 113.0(2) yes
C24 2_756 N14 . N19 . 165.9(2) yes
N23 2_756 N14 . N19 . 117.4(2) yes
P1 . N14 . N19 . 57.65(14) yes
N15 . N14 . N19 . 81.0(2) yes
N14 . N15 . P1 2_756 113.6(2) yes
N14 . N15 . N20 2_756 80.9(2) yes
P1 2_756 N15 . N20 2_756 57.56(13) yes
N14 . N15 . N16 . 99.4(3) yes
P1 2_756 N15 . N16 . 64.60(19) yes
N20 2_756 N15 . N16 . 115.7(3) yes
N14 . N15 . C17 . 115.3(8) yes
P1 2_756 N15 . C17 . 120.7(8) yes
N20 2_756 N15 . C17 . 159.0(7) yes
N16 . N15 . C17 . 76.3(6) yes
N14 . N15 . C18 . 113.5(8) yes
P1 2_756 N15 . C18 . 112.8(7) yes
N20 2_756 N15 . C18 . 165.6(8) yes
N16 . N15 . C18 . 62.8(5) yes
C17 . N15 . C18 . 13.7(9) yes
P1 2_756 N16 . N15 . 71.8(2) yes
P1 2_756 N16 . N19 . 114.7(2) yes
N15 . N16 . N19 . 96.8(3) yes
P1 2_756 N16 . N23 . 62.33(15) yes
N15 . N16 . N23 . 128.7(3) yes
N19 . N16 . N23 . 83.1(2) yes
P1 2_756 N16 . C17 . 113.9(6) yes
N15 . N16 . C17 . 58.7(6) yes
N19 . N16 . C17 . 112.2(8) yes
N23 . N16 . C17 . 163.2(8) yes
P1 2_756 N16 . C18 . 122.0(7) yes
N15 . N16 . C18 . 68.7(7) yes
N19 . N16 . C18 . 110.7(8) yes
N23 . N16 . C18 . 157.7(9) yes
C17 . N16 . C18 . 10.2(12) yes
N16 . N19 . N14 . 82.7(2) yes
N16 . N19 . P1 . 115.1(2) yes
N14 . N19 . P1 . 62.74(15) yes
N16 . N19 . N20 . 96.5(3) yes
N14 . N19 . N20 . 128.9(3) yes
P1 . N19 . N20 . 72.1(2) yes
N16 . N19 . C21 . 111.7(6) yes
N14 . N19 . C21 . 157.7(6) yes
P1 . N19 . C21 . 120.7(5) yes
N20 . N19 . C21 . 68.3(5) yes
N16 . N19 . C22 . 110.7(6) yes
N14 . N19 . C22 . 165.1(6) yes
P1 . N19 . C22 . 114.3(5) yes
N20 . N19 . C22 . 58.0(4) yes
C21 . N19 . C22 . 10.3(8) yes
P1 . N20 . N19 . 63.19(19) yes
P1 . N20 . N15 2_756 56.67(13) yes
N19 . N20 . N15 2_756 113.5(3) yes
P1 . N20 . N23 . 113.7(2) yes
N19 . N20 . N23 . 99.4(2) yes
N15 2_756 N20 . N23 . 81.8(2) yes
P1 . N20 . C21 . 110.0(5) yes
N19 . N20 . C21 . 61.8(4) yes
N15 2_756 N20 . C21 . 163.0(6) yes
N23 . N20 . C21 . 114.7(6) yes
P1 . N20 . C22 . 120.2(6) yes
N19 . N20 . C22 . 75.6(4) yes
N15 2_756 N20 . C22 . 160.9(6) yes
N23 . N20 . C22 . 114.2(7) yes
C21 . N20 . C22 . 13.9(7) yes
N20 . N23 . N14 2_756 97.8(2) yes
N20 . N23 . N16 . 80.9(2) yes
N14 2_756 N23 . N16 . 115.6(3) yes
N20 . N23 . P1 2_756 112.5(2) yes
N14 2_756 N23 . P1 2_756 65.03(17) yes
N16 . N23 . P1 2_756 57.16(14) yes
N20 . N23 . C24 . 112.3(2) yes
N14 2_756 N23 . C24 . 64.3(2) yes
N16 . N23 . C24 . 166.8(2) yes
P1 2_756 N23 . C24 . 114.9(2) yes
C26 . N25 . C36 . 117.6(3) yes
C30 . N32 . C34 . 117.8(8) yes
N2 . C3 . C4 . 124.43(16) yes
N2 . C3 . C8 . 117.78(16) yes
C4 . C3 . C8 . 117.78(16) yes
C3 . C4 . C5 . 120.65(17) yes
C3 . C4 . H41 . 119.7 no
C5 . C4 . H41 . 119.7 no
C4 . C5 . C6 . 120.90(18) yes
C4 . C5 . H51 . 119.5 no
C6 . C5 . H51 . 119.6 no
C5 . C6 . C7 . 118.74(17) yes
C5 . C6 . C9 . 120.0(2) yes
C7 . C6 . C9 . 121.24(19) yes
C6 . C7 . C8 . 120.66(17) yes
C6 . C7 . H71 . 118.3 no
C8 . C7 . H71 . 121.0 no
C3 . C8 . C7 . 121.24(18) yes
C3 . C8 . H81 . 118.2 no
C7 . C8 . H81 . 120.6 no
C6 . C9 . O10 . 116.7(7) yes
C6 . C9 . O12 . 110.7(4) yes
O10 . C9 . O12 . 132.3(8) yes
C6 . C9 . O11 . 124.9(4) yes
C6 . C9 . O13 . 116.8(3) yes
O11 . C9 . O13 . 118.2(5) yes
N15 . C17 . N16 . 45.0(4) yes
N15 . C17 . H171 . 111.5 no
N16 . C17 . H171 . 106.8 no
N15 . C17 . H172 . 107.7 no
N16 . C17 . H172 . 141.1 no
H171 . C17 . H172 . 109.9 no
N15 . C17 . H173 . 108.0 no
N16 . C17 . H173 . 68.1 no
H171 . C17 . H173 . 110.1 no
H172 . C17 . H173 . 109.6 no
N15 . C17 . H182 . 73.2 no
N16 . C17 . H182 . 113.1 no
H171 . C17 . H182 . 119.3 no
H172 . C17 . H182 . 34.9 no
H173 . C17 . H182 . 126.2 no
N15 . C18 . N16 . 48.4(6) yes
N15 . C18 . H181 . 110.0 no
N16 . C18 . H181 . 105.6 no
N15 . C18 . H182 . 66.0 no
N16 . C18 . H182 . 112.8 no
H181 . C18 . H182 . 108.9 no
N15 . C18 . H183 . 139.3 no
N16 . C18 . H183 . 110.3 no
H181 . C18 . H183 . 109.3 no
H182 . C18 . H183 . 109.7 no
N20 . C21 . N19 . 50.0(5) yes
N20 . C21 . H211 . 131.2 no
N19 . C21 . H211 . 110.2 no
N20 . C21 . H212 . 118.2 no
N19 . C21 . H212 . 106.5 no
H211 . C21 . H212 . 110.0 no
N20 . C21 . H213 . 60.1 no
N19 . C21 . H213 . 109.7 no
H211 . C21 . H213 . 109.8 no
H212 . C21 . H213 . 110.5 no
N20 . C22 . N19 . 46.4(5) yes
N20 . C22 . H221 . 109.3 no
N19 . C22 . H221 . 109.9 no
N20 . C22 . H222 . 109.6 no
N19 . C22 . H222 . 136.7 no
H221 . C22 . H222 . 112.5 no
N20 . C22 . H223 . 108.8 no
N19 . C22 . H223 . 64.7 no
H221 . C22 . H223 . 108.6 no
H222 . C22 . H223 . 108.1 no
N14 2_756 C24 . N23 . 54.60(17) yes
N14 2_756 C24 . H241 . 105.7 no
N23 . C24 . H241 . 108.9 no
N14 2_756 C24 . H242 . 63.2 no
N23 . C24 . H242 . 113.0 no
H241 . C24 . H242 . 109.3 no
N14 2_756 C24 . H243 . 145.7 no
N23 . C24 . H243 . 106.1 no
H241 . C24 . H243 . 107.7 no
H242 . C24 . H243 . 111.6 no
N25 . C26 . C29 . 122.4(4) yes
N25 . C26 . H261 . 118.1 no
C29 . C26 . H261 . 119.6 no
C28 . C27 . C35 . 118.3(8) yes
C28 . C27 . H271 . 120.2 no
C35 . C27 . H271 . 121.5 no
C27 . C28 . C30 . 119.6(9) yes
C27 . C28 . H281 . 120.5 no
C30 . C28 . H281 . 119.8 no
C26 . C29 . C31 . 120.1(5) yes
C26 . C29 . H291 . 120.4 no
C31 . C29 . H291 . 119.5 no
C28 . C30 . N32 . 122.1(11) yes
C28 . C30 . H301 . 119.1 no
N32 . C30 . H301 . 118.7 no
C29 . C31 . C33 . 118.1(4) yes
C29 . C31 . H311 . 119.3 no
C33 . C31 . H311 . 122.6 no
C31 . C33 . C36 . 118.3(3) yes
C31 . C33 . H331 . 122.1 no
C36 . C33 . H331 . 119.6 no
N32 . C34 . C35 . 123.4(8) yes
N32 . C34 . H341 . 119.1 no
C35 . C34 . H341 . 117.5 no
C27 . C35 . C34 . 118.7(8) yes
C27 . C35 . H351 . 120.4 no
C34 . C35 . H351 . 120.9 no
C33 . C36 . N25 . 123.6(3) yes
C33 . C36 . H361 . 117.7 no
N25 . C36 . H361 . 118.7 no
C18 . H182 . C17 . 13.9 no
C9 . O12 . H121 . 119.1 no
H131 . O13 . C9 . 111.1 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 . N23 2_756 1.699(3) yes
P1 . N15 2_756 1.695(3) yes
P1 . N16 2_756 1.612(3) yes
P1 . N2 . 1.5302(15) yes
P1 . N14 . 1.690(3) yes
P1 . N19 . 1.606(3) yes
P1 . N20 . 1.712(3) yes
N2 . C3 . 1.386(2) yes
N14 . C24 2_756 1.562(4) yes
N14 . N23 2_756 1.413(4) yes
N14 . N15 . 1.450(4) yes
N14 . N19 . 1.640(4) yes
N15 . N20 2_756 1.850(4) yes
N15 . N16 . 1.229(5) yes
N15 . C17 . 1.486(17) yes
N15 . C18 . 1.53(2) yes
N16 . N19 . 1.455(4) yes
N16 . N23 . 1.670(4) yes
N16 . C17 . 1.689(14) yes
N16 . C18 . 1.462(15) yes
N19 . N20 . 1.266(4) yes
N19 . C21 . 1.457(15) yes
N19 . C22 . 1.694(14) yes
N20 . N23 . 1.457(4) yes
N20 . C21 . 1.536(15) yes
N20 . C22 . 1.483(15) yes
N23 . C24 . 1.518(4) yes
N25 . C26 . 1.328(5) yes
N25 . C36 . 1.337(5) yes
N32 . C30 . 1.358(13) yes
N32 . C34 . 1.339(10) yes
C3 . C4 . 1.403(3) yes
C3 . C8 . 1.404(2) yes
C4 . C5 . 1.386(3) yes
C4 . H41 . 0.936 no
C5 . C6 . 1.395(3) yes
C5 . H51 . 0.944 no
C6 . C7 . 1.388(3) yes
C6 . C9 . 1.482(3) yes
C7 . C8 . 1.382(3) yes
C7 . H71 . 0.926 no
C8 . H81 . 0.926 no
C9 . O10 . 1.332(15) yes
C9 . O12 . 1.418(7) yes
C9 . O11 . 1.201(8) yes
C9 . O13 . 1.252(7) yes
C17 . H171 . 0.977 no
C17 . H172 . 0.975 no
C17 . H173 . 0.976 no
C17 . H182 . 0.660 no
C18 . H181 . 0.973 no
C18 . H182 . 0.966 no
C18 . H183 . 0.968 no
C21 . H211 . 0.970 no
C21 . H212 . 0.981 no
C21 . H213 . 0.982 no
C22 . H221 . 0.988 no
C22 . H222 . 0.967 no
C22 . H223 . 0.990 no
C24 . H241 . 0.954 no
C24 . H242 . 0.849 no
C24 . H243 . 0.929 no
C26 . C29 . 1.368(6) yes
C26 . H261 . 0.928 no
C27 . C28 . 1.404(13) yes
C27 . C35 . 1.380(12) yes
C27 . H271 . 0.929 no
C28 . C30 . 1.364(14) yes
C28 . H281 . 0.924 no
C29 . C31 . 1.367(7) yes
C29 . H291 . 0.951 no
C30 . H301 . 0.933 no
C31 . C33 . 1.390(6) yes
C31 . H311 . 0.926 no
C33 . C36 . 1.365(6) yes
C33 . H331 . 0.912 no
C34 . C35 . 1.377(11) yes
C34 . H341 . 0.932 no
C35 . H351 . 0.931 no
C36 . H361 . 0.934 no
H121 . O12 . 0.950 no
H131 . O13 . 0.950 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O12 . H121 . N25 . 179 0.95 1.71 2.655(11) yes
O12 . H121 . C27 . 165 0.95 2.47 3.400(11) yes
O13 . H131 . N32 2_677 177 0.95 1.84 2.791(11) yes
C17 . H172 . O10 1_544 175 0.97 2.29 3.258(11) yes
C17 . H172 . O11 1_544 164 0.97 2.57 3.514(11) yes
C22 . H222 . O12 1_545 163 0.97 2.35 3.283(11) yes
C24 . H243 . O12 1_545 139 0.93 2.50 3.259(11) yes
C29 . H301 . O10 2_677 136 1.15 2.53 3.447(11) yes
C30 . H301 . O10 2_677 123 0.93 2.53 3.137(11) yes
C29 . H301 . O11 2_677 148 1.15 2.47 3.503(11) yes
C30 . H301 . O11 2_677 130 0.93 2.47 3.159(11) yes
