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#$Date: 2025-08-19 00:06:14 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/80/1558080.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_1558080
loop_
_publ_author_name
'Rice, Natalie T.'
'Popov, Ivan A.'
'Russo, Dominic R.'
'Gompa, Thaige P.'
'Ramanathan, Arun'
'Bacsa, John'
'Batista, Enrique R.'
'Yang, Ping'
'La Pierre, Henry S.'
_publ_section_title
;
 Comparison of tetravalent cerium and terbium ions in a conserved,
 homoleptic imidophosphorane ligand field.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              6149
_journal_page_last               6159
_journal_paper_doi               10.1039/d0sc01414a
_journal_volume                  11
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C56 H128 Ce N16 P4'
_chemical_formula_sum            'C56 H128 Ce N16 P4'
_chemical_formula_weight         1289.74
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-06-12
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_audit_update_record
;
2020-03-04 deposited with the CCDC.	2020-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.3726(10)
_cell_length_b                   13.3726(10)
_cell_length_c                   21.0511(17)
_cell_measurement_reflns_used    9667
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.25
_cell_measurement_theta_min      3.05
_cell_volume                     3764.5(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'APEX2  v2014.1-1 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       'φ and ω scans with a narrow frame width'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            44868
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.303
_diffrn_reflns_theta_min         2.896
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           35
_diffrn_source_voltage           45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.5676
_exptl_absorpt_correction_T_min  0.5287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2016/2. (Krause, L. et al, 2015)'
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_description       prism
_exptl_crystal_F_000             1388
_exptl_crystal_recrystallization_method
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.326
_exptl_crystal_size_min          0.301
_refine_diff_density_max         1.256
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.189(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         9035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0424P)²+1.5350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0692
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    0.957
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                8979
_reflns_number_total             9035
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc01414a2.cif
_cod_data_source_block           drr-2-018_l_sq
_cod_depositor_comments
;Adding full bibliography for 1558079--1558080.cif.

 Adding full bibliography for 1558079--1558080.cif.
;
_cod_original_cell_volume        3764.5(6)
_cod_database_code               1558080
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.811(8)
 0.189(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C2(H2A,H2B), C1(H1A,H1B), C13(H13A,H13B)
3.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C14(H14A,H14B,H14C), C6(H6A,H6B,H6C)
;
_smtbx_masks_void_probe_radius   0.5
_smtbx_masks_void_truncation_radius 1.2
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a loop with paratone oil'
_olex2_submission_original_sample_id DRR-2-018
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+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
Ce1 Ce 0.500000 0.500000 0.500000 0.01399(4) Uani 1 4 d S T P . .
P1 P 0.36037(4) 0.32095(3) 0.60483(2) 0.01537(8) Uani 1 1 d . . . . .
N4 N 0.32922(14) 0.21462(12) 0.56771(7) 0.0195(3) Uani 1 1 d . . . . .
N2 N 0.26276(12) 0.34670(13) 0.65230(7) 0.0183(3) Uani 1 1 d . . . . .
N1 N 0.39984(14) 0.40212(12) 0.55813(8) 0.0200(3) Uani 1 1 d . . . . .
N3 N 0.43191(12) 0.28699(13) 0.66761(7) 0.0192(3) Uani 1 1 d . . . . .
C11 C 0.35388(13) 0.19636(13) 0.50091(16) 0.0226(3) Uani 1 1 d . . . . .
H11A H 0.407997 0.145957 0.498770 0.027 Uiso 1 1 calc R . . . .
H11B H 0.379745 0.259083 0.482086 0.027 Uiso 1 1 calc R . . . .
C12 C 0.2657(2) 0.15982(18) 0.46114(11) 0.0274(4) Uani 1 1 d . . . . .
H12A H 0.287222 0.150776 0.417000 0.041 Uiso 1 1 calc GR . . . .
H12B H 0.211737 0.209279 0.462812 0.041 Uiso 1 1 calc GR . . . .
H12C H 0.241685 0.095929 0.478062 0.041 Uiso 1 1 calc GR . . . .
C7 C 0.16371(14) 0.38413(15) 0.63258(9) 0.0196(3) Uani 1 1 d . . . . .
C8 C 0.0840(2) 0.3371(3) 0.67494(16) 0.0421(7) Uani 1 1 d . . . . .
H8A H 0.096470 0.265093 0.678686 0.063 Uiso 1 1 calc GR . . . .
H8B H 0.017841 0.348057 0.656173 0.063 Uiso 1 1 calc GR . . . .
H8C H 0.086493 0.367823 0.717162 0.063 Uiso 1 1 calc GR . . . .
C3 C 0.54060(15) 0.26270(15) 0.66324(10) 0.0208(3) Uani 1 1 d . . . . .
C9 C 0.14066(19) 0.35644(19) 0.56397(12) 0.0286(4) Uani 1 1 d . . . . .
H9A H 0.199357 0.369942 0.537448 0.043 Uiso 1 1 calc GR . . . .
H9B H 0.084002 0.396321 0.548795 0.043 Uiso 1 1 calc GR . . . .
H9C H 0.123771 0.285233 0.561492 0.043 Uiso 1 1 calc GR . . . .
C2 C 0.40160(17) 0.34522(17) 0.72311(9) 0.0235(3) Uani 1 1 d . . . . .
H2A H 0.429422 0.413760 0.721160 0.028 Uiso 1 1 calc R . . . .
H2B H 0.424516 0.312822 0.762812 0.028 Uiso 1 1 calc R . . . .
C10 C 0.1616(2) 0.49872(17) 0.63792(11) 0.0275(4) Uani 1 1 d . . . . .
H10A H 0.183241 0.518695 0.680541 0.041 Uiso 1 1 calc GR . . . .
H10B H 0.093400 0.522819 0.630388 0.041 Uiso 1 1 calc GR . . . .
H10C H 0.206760 0.527712 0.606222 0.041 Uiso 1 1 calc GR . . . .
C1 C 0.28690(16) 0.34740(16) 0.71978(9) 0.0221(3) Uani 1 1 d . . . . .
H1A H 0.258087 0.288125 0.741208 0.027 Uiso 1 1 calc R . . . .
H1B H 0.260427 0.408468 0.740368 0.027 Uiso 1 1 calc R . . . .
C4 C 0.56318(17) 0.18186(17) 0.71322(10) 0.0244(3) Uani 1 1 d . . . . .
H4A H 0.552309 0.209333 0.755826 0.037 Uiso 1 1 calc GR . . . .
H4B H 0.632892 0.160219 0.709078 0.037 Uiso 1 1 calc GR . . . .
H4C H 0.518730 0.124536 0.706607 0.037 Uiso 1 1 calc GR . . . .
C13 C 0.27955(18) 0.13397(15) 0.60229(10) 0.0240(3) Uani 1 1 d . . . . .
H13A H 0.213039 0.122541 0.582957 0.029 Uiso 1 1 calc R . . . .
H13B H 0.268612 0.155994 0.646652 0.029 Uiso 1 1 calc R . . . .
C5 C 0.56539(17) 0.21937(18) 0.59791(11) 0.0267(4) Uani 1 1 d . . . . .
H5A H 0.557292 0.271364 0.565504 0.040 Uiso 1 1 calc GR . . . .
H5B H 0.520130 0.163602 0.588651 0.040 Uiso 1 1 calc GR . . . .
H5C H 0.634629 0.195372 0.597681 0.040 Uiso 1 1 calc GR . . . .
C14 C 0.3363(2) 0.03456(16) 0.60337(12) 0.0296(4) Uani 1 1 d . . . . .
H14A H 0.342894 0.008998 0.559935 0.044 Uiso 1 1 calc GR . . . .
H14B H 0.299517 -0.013929 0.629273 0.044 Uiso 1 1 calc GR . . . .
H14C H 0.402981 0.044977 0.621578 0.044 Uiso 1 1 calc GR . . . .
C6 C 0.60720(19) 0.35545(19) 0.67478(14) 0.0309(4) Uani 1 1 d . . . . .
H6A H 0.588030 0.408765 0.645245 0.046 Uiso 1 1 calc GR . . . .
H6B H 0.677432 0.337609 0.667844 0.046 Uiso 1 1 calc GR . . . .
H6C H 0.598339 0.378775 0.718549 0.046 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Ce Ce -0.2490 2.6330 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1020 0.0940 '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
N1 Ce1 N1 107.41(4) 3_665 4_656 ?
N1 Ce1 N1 113.68(9) 4_656 2_566 ?
N1 Ce1 N1 107.41(4) 3_665 2_566 ?
N1 Ce1 N1 107.41(4) 2_566 . ?
N1 Ce1 N1 107.41(4) 4_656 . ?
N1 Ce1 N1 113.68(9) 3_665 . ?
N4 P1 N2 104.97(9) . . ?
N4 P1 N3 106.07(9) . . ?
N2 P1 N3 91.70(8) . . ?
N1 P1 N4 112.44(9) . . ?
N1 P1 N2 119.76(9) . . ?
N1 P1 N3 119.23(10) . . ?
C11 N4 P1 122.23(13) . . ?
C13 N4 P1 120.48(13) . . ?
C13 N4 C11 117.24(15) . . ?
C7 N2 P1 126.85(12) . . ?
C1 N2 P1 114.16(13) . . ?
C1 N2 C7 118.11(14) . . ?
P1 N1 Ce1 163.02(11) . . ?
C3 N3 P1 124.09(13) . . ?
C2 N3 P1 108.93(12) . . ?
C2 N3 C3 115.81(16) . . ?
N4 C11 H11A 108.8 . . ?
N4 C11 H11B 108.8 . . ?
N4 C11 C12 113.97(17) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C7 C8 108.83(16) . . ?
N2 C7 C9 111.48(16) . . ?
N2 C7 C10 109.53(18) . . ?
C8 C7 C10 110.8(2) . . ?
C9 C7 C8 108.2(2) . . ?
C9 C7 C10 107.94(17) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C3 C4 107.58(16) . . ?
N3 C3 C5 110.43(17) . . ?
N3 C3 C6 112.13(17) . . ?
C4 C3 C6 110.07(18) . . ?
C5 C3 C4 107.84(17) . . ?
C5 C3 C6 108.69(19) . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C2 H2A 110.8 . . ?
N3 C2 H2B 110.8 . . ?
N3 C2 C1 104.51(16) . . ?
H2A C2 H2B 108.9 . . ?
C1 C2 H2A 110.8 . . ?
C1 C2 H2B 110.8 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C1 C2 105.41(15) . . ?
N2 C1 H1A 110.7 . . ?
N2 C1 H1B 110.7 . . ?
C2 C1 H1A 110.7 . . ?
C2 C1 H1B 110.7 . . ?
H1A C1 H1B 108.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N4 C13 H13A 108.5 . . ?
N4 C13 H13B 108.5 . . ?
N4 C13 C14 115.01(19) . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
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
Ce1 N1 2.2370(17) 3_665 ?
Ce1 N1 2.2370(17) 2_566 ?
Ce1 N1 2.2370(17) . ?
Ce1 N1 2.2370(17) 4_656 ?
P1 N4 1.6751(17) . ?
P1 N2 1.6796(16) . ?
P1 N1 1.5567(17) . ?
P1 N3 1.6935(16) . ?
N4 C11 1.465(4) . ?
N4 C13 1.461(3) . ?
N2 C7 1.475(2) . ?
N2 C1 1.457(2) . ?
N3 C3 1.492(3) . ?
N3 C2 1.461(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.526(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C7 C8 1.526(3) . ?
C7 C9 1.523(3) . ?
C7 C10 1.537(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C3 C4 1.538(3) . ?
C3 C5 1.529(3) . ?
C3 C6 1.546(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.536(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.531(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
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
P1 N4 C11 C12 -130.61(17) . . . . ?
P1 N4 C13 C14 -120.16(19) . . . . ?
P1 N2 C7 C8 144.0(2) . . . . ?
P1 N2 C7 C9 24.7(3) . . . . ?
P1 N2 C7 C10 -94.7(2) . . . . ?
P1 N2 C1 C2 11.6(2) . . . . ?
P1 N3 C3 C4 -147.22(16) . . . . ?
P1 N3 C3 C5 -29.8(2) . . . . ?
P1 N3 C3 C6 91.6(2) . . . . ?
P1 N3 C2 C1 41.47(19) . . . . ?
N4 P1 N2 C7 -73.36(18) . . . . ?
N4 P1 N2 C1 117.69(15) . . . . ?
N4 P1 N1 Ce1 -95.4(4) . . . . ?
N4 P1 N3 C3 80.85(18) . . . . ?
N4 P1 N3 C2 -137.16(15) . . . . ?
N2 P1 N4 C11 141.83(15) . . . . ?
N2 P1 N4 C13 -40.87(18) . . . . ?
N2 P1 N1 Ce1 140.7(3) . . . . ?
N2 P1 N3 C3 -173.04(17) . . . . ?
N2 P1 N3 C2 -31.05(16) . . . . ?
N1 P1 N4 C11 10.05(19) . . . . ?
N1 P1 N4 C13 -172.65(16) . . . . ?
N1 P1 N2 C7 54.1(2) . . . . ?
N1 P1 N2 C1 -114.87(15) . . . . ?
N1 P1 N3 C3 -47.2(2) . . . . ?
N1 P1 N3 C2 94.79(16) . . . . ?
N3 P1 N4 C11 -121.91(16) . . . . ?
N3 P1 N4 C13 55.38(18) . . . . ?
N3 P1 N2 C7 179.51(18) . . . . ?
N3 P1 N2 C1 10.56(16) . . . . ?
N3 P1 N1 Ce1 29.7(4) . . . . ?
N3 C2 C1 N2 -32.4(2) . . . . ?
C11 N4 C13 C14 57.3(3) . . . . ?
C7 N2 C1 C2 -158.40(17) . . . . ?
C3 N3 C2 C1 -173.03(16) . . . . ?
C2 N3 C3 C4 73.1(2) . . . . ?
C2 N3 C3 C5 -169.44(18) . . . . ?
C2 N3 C3 C6 -48.1(2) . . . . ?
C1 N2 C7 C8 -47.4(3) . . . . ?
C1 N2 C7 C9 -166.74(19) . . . . ?
C1 N2 C7 C10 73.9(2) . . . . ?
C13 N4 C11 C12 52.0(2) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.811(8)
2 0.189(8)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168306388
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 -0.754 -0.600 -0.645 1596.9 71.0 ?
2 0.033 0.256 0.250 0.0 0.0 ?
3 0.033 0.733 0.792 0.0 0.0 ?
4 0.033 0.744 0.799 0.0 0.0 ?
5 0.044 0.711 0.792 0.0 0.0 ?
6 0.056 0.700 0.792 0.0 0.0 ?
7 0.200 0.444 0.708 0.0 0.0 ?
8 0.211 0.456 0.708 0.0 0.0 ?
9 0.233 0.467 0.708 0.0 0.0 ?
10 0.244 0.467 0.701 0.0 0.0 ?
11 0.244 0.533 0.250 0.0 0.0 ?
12 0.256 0.033 0.201 0.0 0.0 ?
13 0.256 0.967 0.750 0.0 0.0 ?
14 0.267 0.033 0.208 0.0 0.0 ?
15 0.289 0.044 0.208 0.0 0.0 ?
16 0.300 0.056 0.208 0.0 0.0 ?
17 0.444 0.800 0.292 0.0 0.0 ?
18 0.456 0.789 0.292 0.0 0.0 ?
19 0.467 0.244 0.750 0.0 0.0 ?
20 0.467 0.756 0.299 0.0 0.0 ?
21 0.467 0.767 0.292 0.0 0.0 ?
22 0.533 0.233 0.292 0.0 0.0 ?
23 0.533 0.244 0.299 0.0 0.0 ?
24 0.533 0.756 0.750 0.0 0.0 ?
25 0.544 0.211 0.292 0.0 0.0 ?
26 0.556 0.200 0.292 0.0 0.0 ?
27 0.700 0.944 0.208 0.0 0.0 ?
28 0.711 0.956 0.208 0.0 0.0 ?
29 0.733 0.967 0.208 0.0 0.0 ?
30 0.744 0.033 0.750 0.0 0.0 ?
31 0.744 0.967 0.201 0.0 0.0 ?
32 0.756 0.467 0.250 0.0 0.0 ?
33 0.756 0.533 0.701 0.0 0.0 ?
34 0.767 0.533 0.708 0.0 0.0 ?
35 0.789 0.544 0.708 0.0 0.0 ?
36 0.800 0.556 0.708 0.0 0.0 ?
37 0.944 0.300 0.792 0.0 0.0 ?
38 0.956 0.289 0.792 0.0 0.0 ?
39 0.967 0.256 0.799 0.0 0.0 ?
40 0.967 0.267 0.792 0.0 0.0 ?
41 0.967 0.744 0.250 0.0 0.0 ?
