#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/39/7123980.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_7123980
loop_
_publ_author_name
'Ho, Luong Phong'
'Zaretzke, Marc-Kevin'
'Bannenberg, Thomas'
'Tamm, Matthias'
_publ_section_title
;
 Heteroleptic diphosphenes and arsaphosphenes bearing neutral and anionic
 N-heterocyclic carbenes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC05739K
_journal_year                    2019
_chemical_formula_moiety         'C72 H71 B Cl F15 N4 P2, 0.5(C6 D6)'
_chemical_formula_sum            'C75 H71 B Cl D3 F15 N4 P2'
_chemical_formula_weight         1427.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-07-23 deposited with the CCDC.    2019-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                99.475(4)
_cell_angle_beta                 93.788(4)
_cell_angle_gamma                109.582(4)
_cell_formula_units_Z            2
_cell_length_a                   13.5450(6)
_cell_length_b                   14.3760(10)
_cell_length_c                   19.5043(8)
_cell_measurement_reflns_used    17925
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0020
_cell_measurement_theta_min      3.3220
_cell_volume                     3499.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_publication_material
;
 WinGX v2014.1 (L. J. Farrugia, J. Appl. Cryst., 2012, 45, 849-854.)
;
_computing_structure_refinement
;
 SHELXL-2014/7 (G. M. Sheldrick, Acta Cryst. (2008), A64, 112-122)'
;
_computing_structure_solution
;

 SHELXT-2014/7 (G. M. Sheldrick, Acta Cryst., 2008, A64, 112-122)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Nova'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            70864
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.204
_diffrn_reflns_theta_min         3.329
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Nova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.657
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
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            orange
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1478
_exptl_crystal_size_max          0.391
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     899
_refine_ls_number_reflns         14515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0579
_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)+(0.0854P)²+1.6738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1668
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11103
_reflns_number_total             14515
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc05739k3.cif
_cod_data_source_block           ph08ph
_cod_database_code               7123980
_shelx_shelxl_version_number     2014/7
_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   0.563
_shelx_estimated_absorpt_t_max   0.879
_oxdiff_exptl_absorpt_empirical_full_min 0.507
_oxdiff_exptl_absorpt_empirical_full_max 2.155
_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
C1 C 0.39916(17) 0.62095(17) 0.73640(11) 0.0248(4) Uani 1 1 d . .
C2 C 0.52039(17) 0.75409(18) 0.70290(11) 0.0251(4) Uani 1 1 d . .
C101 C 1.0708(5) 0.9578(5) 1.0201(4) 0.121(3) Uani 1 1 d . .
D101 D 1.1207 0.9294 1.0345 0.145 Uiso 1 1 calc R U
C102 C 1.0340(6) 1.0139(5) 1.0705(4) 0.121(2) Uani 1 1 d . .
D102 D 1.0576 1.0220 1.1188 0.145 Uiso 1 1 calc R U
C100 C 1.0359(5) 0.9426(5) 0.9493(4) 0.118(2) Uani 1 1 d . .
D100 D 1.0602 0.9029 0.9153 0.142 Uiso 1 1 calc R U
C3 C 0.52396(18) 0.66535(18) 0.66804(12) 0.0273(4) Uani 1 1 d . .
H3 H 0.5706 0.6597 0.6346 0.033 Uiso 1 1 calc R U
C4 C 0.38707(19) 0.78803(18) 0.78210(12) 0.0283(5) Uani 1 1 d . .
C5 C 0.2988(2) 0.7952(2) 0.74382(13) 0.0331(5) Uani 1 1 d . .
C6 C 0.2527(3) 0.8616(2) 0.77603(16) 0.0464(7) Uani 1 1 d . .
H6 H 0.1925 0.8676 0.7519 0.056 Uiso 1 1 calc R U
C7 C 0.2931(3) 0.9190(3) 0.84260(17) 0.0545(8) Uani 1 1 d . .
H7 H 0.2631 0.9663 0.8627 0.065 Uiso 1 1 calc R U
C8 C 0.3768(3) 0.9075(2) 0.87981(16) 0.0499(7) Uani 1 1 d . .
H8 H 0.4027 0.9463 0.9258 0.060 Uiso 1 1 calc R U
C9 C 0.4247(2) 0.8399(2) 0.85140(13) 0.0362(5) Uani 1 1 d . .
C10 C 0.5069(2) 0.8222(2) 0.89991(13) 0.0387(6) Uani 1 1 d . .
H10 H 0.5340 0.7727 0.8727 0.046 Uiso 1 1 calc R U
C11 C 0.4545(3) 0.7778(3) 0.96033(14) 0.0460(7) Uani 1 1 d . .
H11A H 0.4285 0.8262 0.9878 0.069 Uiso 1 1 calc R U
H11B H 0.5064 0.7638 0.9905 0.069 Uiso 1 1 calc R U
H11C H 0.3953 0.7151 0.9413 0.069 Uiso 1 1 calc R U
C12 C 0.6009(3) 0.9189(3) 0.93163(15) 0.0532(8) Uani 1 1 d . .
H12A H 0.6404 0.9443 0.8942 0.080 Uiso 1 1 calc R U
H12B H 0.6474 0.9041 0.9655 0.080 Uiso 1 1 calc R U
H12C H 0.5748 0.9699 0.9554 0.080 Uiso 1 1 calc R U
C13 C 0.2509(2) 0.7342(2) 0.67102(14) 0.0349(5) Uani 1 1 d . .
H13 H 0.3037 0.7066 0.6510 0.042 Uiso 1 1 calc R U
C14 C 0.1516(2) 0.6448(2) 0.67501(18) 0.0483(7) Uani 1 1 d . .
H14A H 0.1705 0.6015 0.7033 0.072 Uiso 1 1 calc R U
H14B H 0.1211 0.6061 0.6276 0.072 Uiso 1 1 calc R U
H14C H 0.0997 0.6698 0.6967 0.072 Uiso 1 1 calc R U
C15 C 0.2236(2) 0.7967(3) 0.62064(16) 0.0461(7) Uani 1 1 d . .
H15A H 0.1646 0.8166 0.6354 0.069 Uiso 1 1 calc R U
H15B H 0.2036 0.7562 0.5730 0.069 Uiso 1 1 calc R U
H15C H 0.2854 0.8571 0.6215 0.069 Uiso 1 1 calc R U
C16 C 0.4319(2) 0.48201(19) 0.65364(14) 0.0365(6) Uani 1 1 d . .
C17 C 0.3583(2) 0.4430(2) 0.59289(15) 0.0424(6) Uani 1 1 d . .
C18 C 0.3353(3) 0.3426(2) 0.5617(2) 0.0604(10) Uani 1 1 d . .
H18 H 0.2845 0.3128 0.5212 0.072 Uiso 1 1 calc R U
C19 C 0.3857(4) 0.2871(3) 0.5895(3) 0.0737(12) Uani 1 1 d . .
H19 H 0.3666 0.2177 0.5690 0.088 Uiso 1 1 calc R U
C20 C 0.4628(4) 0.3277(3) 0.6457(2) 0.0690(12) Uani 1 1 d . .
H20 H 0.4982 0.2870 0.6620 0.083 Uiso 1 1 calc R U
C21 C 0.4910(3) 0.4298(3) 0.68011(18) 0.0502(8) Uani 1 1 d . .
C22 C 0.5835(3) 0.4801(3) 0.73717(18) 0.0591(9) Uani 1 1 d . .
H22 H 0.5738 0.5410 0.7645 0.071 Uiso 1 1 calc R U
C23 C 0.6866(3) 0.5153(3) 0.70438(19) 0.0607(9) Uani 1 1 d . .
H23A H 0.6944 0.4576 0.6738 0.091 Uiso 1 1 calc R U
H23B H 0.7467 0.5449 0.7416 0.091 Uiso 1 1 calc R U
H23C H 0.6842 0.5659 0.6768 0.091 Uiso 1 1 calc R U
C24 C 0.5940(4) 0.4126(4) 0.7882(3) 0.0941(18) Uani 1 1 d . .
H24A H 0.5278 0.3885 0.8083 0.141 Uiso 1 1 calc R U
H24B H 0.6519 0.4512 0.8259 0.141 Uiso 1 1 calc R U
H24C H 0.6090 0.3549 0.7631 0.141 Uiso 1 1 calc R U
C25 C 0.3069(2) 0.5046(2) 0.55812(14) 0.0448(7) Uani 1 1 d . .
H25 H 0.3188 0.5686 0.5922 0.054 Uiso 1 1 calc R U
C26 C 0.3603(3) 0.5325(3) 0.49326(17) 0.0599(9) Uani 1 1 d . .
H26A H 0.4362 0.5687 0.5073 0.090 Uiso 1 1 calc R U
H26B H 0.3292 0.5756 0.4725 0.090 Uiso 1 1 calc R U
H26C H 0.3494 0.4710 0.4588 0.090 Uiso 1 1 calc R U
C27 C 0.1879(3) 0.4523(3) 0.53708(19) 0.0625(9) Uani 1 1 d . .
H27A H 0.1742 0.3913 0.5014 0.094 Uiso 1 1 calc R U
H27B H 0.1588 0.4980 0.5179 0.094 Uiso 1 1 calc R U
H27C H 0.1543 0.4341 0.5783 0.094 Uiso 1 1 calc R U
C28 C 0.6180(2) 0.96460(19) 0.74590(13) 0.0338(5) Uani 1 1 d . .
C29 C 0.5336(2) 0.99811(19) 0.73989(13) 0.0356(5) Uani 1 1 d . .
C30 C 0.5299(2) 1.0858(2) 0.77960(16) 0.0435(6) Uani 1 1 d . .
C31 C 0.6152(3) 1.1454(2) 0.82859(16) 0.0462(7) Uani 1 1 d . .
C32 C 0.7023(2) 1.1187(2) 0.83545(15) 0.0438(6) Uani 1 1 d . .
C33 C 0.7034(2) 1.0311(2) 0.79435(14) 0.0386(6) Uani 1 1 d . .
C34 C 0.72043(19) 0.8308(2) 0.70442(14) 0.0343(5) Uani 1 1 d . .
C35 C 0.7462(2) 0.8074(2) 0.76834(14) 0.0393(6) Uani 1 1 d . .
C36 C 0.8261(2) 0.7717(3) 0.78372(17) 0.0506(7) Uani 1 1 d . .
C37 C 0.8877(2) 0.7572(3) 0.73236(18) 0.0560(9) Uani 1 1 d . .
C38 C 0.8664(2) 0.7771(3) 0.66812(16) 0.0469(7) Uani 1 1 d . .
C39 C 0.7845(2) 0.8126(2) 0.65496(14) 0.0373(6) Uani 1 1 d . .
C40 C 0.5961(2) 0.88465(19) 0.61359(13) 0.0317(5) Uani 1 1 d . .
C41 C 0.5102(2) 0.8367(2) 0.56237(13) 0.0330(5) Uani 1 1 d . .
C42 C 0.5019(2) 0.8640(2) 0.49795(14) 0.0387(6) Uani 1 1 d . .
C43 C 0.5835(3) 0.9428(2) 0.48276(15) 0.0438(7) Uani 1 1 d . .
C44 C 0.6695(3) 0.9935(2) 0.53136(16) 0.0443(7) Uani 1 1 d . .
C45 C 0.6745(2) 0.9658(2) 0.59545(15) 0.0398(6) Uani 1 1 d . .
C46 C 0.1264(2) 0.3576(2) 0.77840(13) 0.0358(5) Uani 1 1 d . .
C47 C -0.0255(2) 0.2355(3) 0.78829(17) 0.0520(8) Uani 1 1 d . .
H47 H -0.0878 0.1774 0.7764 0.062 Uiso 1 1 calc R U
C48 C 0.0115(3) 0.2942(3) 0.85178(17) 0.0553(8) Uani 1 1 d . .
H48 H -0.0201 0.2858 0.8934 0.066 Uiso 1 1 calc R U
C49 C 0.0339(2) 0.2323(2) 0.66937(14) 0.0360(5) Uani 1 1 d . .
C50 C 0.0775(2) 0.1582(2) 0.65016(17) 0.0437(6) Uani 1 1 d . .
C51 C 0.0705(3) 0.1195(2) 0.57910(19) 0.0541(8) Uani 1 1 d . .
H51 H 0.1000 0.0694 0.5645 0.065 Uiso 1 1 calc R U
C52 C 0.0218(3) 0.1527(3) 0.53034(18) 0.0576(8) Uani 1 1 d . .
H52 H 0.0193 0.1267 0.4820 0.069 Uiso 1 1 calc R U
C53 C -0.0244(3) 0.2245(3) 0.55040(17) 0.0530(8) Uani 1 1 d . .
H53 H -0.0597 0.2454 0.5155 0.064 Uiso 1 1 calc R U
C54 C -0.0199(2) 0.2661(2) 0.62065(16) 0.0418(6) Uani 1 1 d . .
C55 C -0.0729(3) 0.3411(3) 0.64484(19) 0.0537(8) Uani 1 1 d . .
H55 H -0.0281 0.3892 0.6875 0.064 Uiso 1 1 calc R U
C56 C -0.1825(3) 0.2861(3) 0.6656(3) 0.0727(11) Uani 1 1 d . .
H56A H -0.2274 0.2375 0.6248 0.109 Uiso 1 1 calc R U
H56B H -0.2154 0.3354 0.6821 0.109 Uiso 1 1 calc R U
H56C H -0.1741 0.2505 0.7031 0.109 Uiso 1 1 calc R U
C57 C -0.0869(3) 0.4021(3) 0.5906(2) 0.0681(11) Uani 1 1 d . .
H57A H -0.0195 0.4310 0.5728 0.102 Uiso 1 1 calc R U
H57B H -0.1099 0.4565 0.6123 0.102 Uiso 1 1 calc R U
H57C H -0.1402 0.3582 0.5517 0.102 Uiso 1 1 calc R U
C58 C 0.1269(3) 0.1172(3) 0.7052(2) 0.0567(8) Uani 1 1 d . .
H58 H 0.1421 0.1657 0.7509 0.068 Uiso 1 1 calc R U
C59 C 0.2295(3) 0.1030(4) 0.6878(4) 0.105(2) Uani 1 1 d . .
H59A H 0.2179 0.0614 0.6408 0.157 Uiso 1 1 calc R U
H59B H 0.2529 0.0697 0.7223 0.157 Uiso 1 1 calc R U
H59C H 0.2838 0.1689 0.6893 0.157 Uiso 1 1 calc R U
C60 C 0.0485(3) 0.0160(3) 0.7138(3) 0.0702(11) Uani 1 1 d . .
H60A H -0.0174 0.0245 0.7262 0.105 Uiso 1 1 calc R U
H60B H 0.0789 -0.0083 0.7511 0.105 Uiso 1 1 calc R U
H60C H 0.0337 -0.0331 0.6697 0.105 Uiso 1 1 calc R U
C61 C 0.1721(2) 0.4380(2) 0.90684(14) 0.0409(6) Uani 1 1 d . .
C62 C 0.2377(3) 0.4018(2) 0.94531(15) 0.0459(7) Uani 1 1 d . .
C63 C 0.2983(3) 0.4660(2) 1.00624(15) 0.0509(7) Uani 1 1 d . .
H63 H 0.3441 0.4446 1.0336 0.061 Uiso 1 1 calc R U
C64 C 0.2926(3) 0.5599(3) 1.02726(15) 0.0550(8) Uani 1 1 d . .
H64 H 0.3352 0.6030 1.0686 0.066 Uiso 1 1 calc R U
C65 C 0.2252(3) 0.5926(3) 0.98873(16) 0.0499(7) Uani 1 1 d . .
H65 H 0.2213 0.6572 1.0047 0.060 Uiso 1 1 calc R U
C66 C 0.1633(2) 0.5321(2) 0.92697(15) 0.0443(6) Uani 1 1 d . .
C67 C 0.0883(3) 0.5668(3) 0.88458(17) 0.0522(8) Uani 1 1 d . .
H67 H 0.0821 0.5338 0.8344 0.063 Uiso 1 1 calc R U
C68 C 0.1287(3) 0.6805(3) 0.8885(2) 0.0608(9) Uani 1 1 d . .
H68A H 0.1293 0.7150 0.9363 0.091 Uiso 1 1 calc R U
H68B H 0.0821 0.6974 0.8559 0.091 Uiso 1 1 calc R U
H68C H 0.2005 0.7022 0.8757 0.091 Uiso 1 1 calc R U
C69 C -0.0228(3) 0.5319(4) 0.9070(3) 0.0792(13) Uani 1 1 d . .
H69A H -0.0499 0.4583 0.9010 0.119 Uiso 1 1 calc R U
H69B H -0.0701 0.5530 0.8779 0.119 Uiso 1 1 calc R U
H69C H -0.0194 0.5622 0.9563 0.119 Uiso 1 1 calc R U
C70 C 0.2423(3) 0.2964(3) 0.92409(17) 0.0536(8) Uani 1 1 d . .
H70 H 0.1843 0.2586 0.8846 0.064 Uiso 1 1 calc R U
C71 C 0.2230(5) 0.2384(3) 0.9837(2) 0.0870(15) Uani 1 1 d . .
H71A H 0.2819 0.2704 1.0217 0.130 Uiso 1 1 calc R U
H71B H 0.2178 0.1687 0.9664 0.130 Uiso 1 1 calc R U
H71C H 0.1571 0.2388 1.0013 0.130 Uiso 1 1 calc R U
C72 C 0.3456(4) 0.2998(3) 0.8975(3) 0.0816(13) Uani 1 1 d . .
H72A H 0.3516 0.3280 0.8549 0.122 Uiso 1 1 calc R U
H72B H 0.3475 0.2314 0.8870 0.122 Uiso 1 1 calc R U
H72C H 0.4046 0.3421 0.9335 0.122 Uiso 1 1 calc R U
B1 B 0.6122(2) 0.8608(2) 0.69281(14) 0.0288(5) Uani 1 1 d . .
N1 N 0.43948(15) 0.72410(14) 0.74513(9) 0.0248(4) Uani 1 1 d . .
N2 N 0.45152(15) 0.58580(15) 0.68757(10) 0.0263(4) Uani 1 1 d . .
N3 N 0.10490(19) 0.3698(2) 0.84575(12) 0.0435(5) Uani 1 1 d . .
N4 N 0.04431(18) 0.27563(18) 0.74318(12) 0.0389(5) Uani 1 1 d . .
F1 F 0.44939(12) 0.94402(12) 0.69190(8) 0.0380(3) Uani 1 1 d . .
F2 F 0.44522(17) 1.11299(14) 0.77061(11) 0.0580(5) Uani 1 1 d . .
F3 F 0.61171(18) 1.22998(14) 0.86905(11) 0.0614(5) Uani 1 1 d . .
F4 F 0.78588(15) 1.17624(15) 0.88356(10) 0.0573(5) Uani 1 1 d . .
F5 F 0.79479(12) 1.01257(14) 0.80408(9) 0.0466(4) Uani 1 1 d . .
F6 F 0.68751(12) 0.81753(15) 0.82050(8) 0.0453(4) Uani 1 1 d . .
F7 F 0.84254(16) 0.7483(2) 0.84643(10) 0.0672(6) Uani 1 1 d . .
F8 F 0.96557(17) 0.7222(2) 0.74598(12) 0.0814(8) Uani 1 1 d . .
F9 F 0.92478(14) 0.76132(17) 0.61721(10) 0.0580(5) Uani 1 1 d . .
F10 F 0.76994(13) 0.82645(14) 0.58888(8) 0.0440(4) Uani 1 1 d . .
F11 F 0.42678(12) 0.75906(13) 0.57246(8) 0.0383(3) Uani 1 1 d . .
F12 F 0.41579(14) 0.81359(16) 0.45062(9) 0.0511(4) Uani 1 1 d . .
F13 F 0.57673(17) 0.96709(16) 0.41884(9) 0.0571(5) Uani 1 1 d . .
F14 F 0.74896(17) 1.07003(15) 0.51628(11) 0.0603(5) Uani 1 1 d . .
F15 F 0.76230(14) 1.01818(13) 0.64122(9) 0.0488(4) Uani 1 1 d . .
P1 P 0.31165(5) 0.55791(5) 0.79676(3) 0.02878(13) Uani 1 1 d . .
P2 P 0.23647(5) 0.41156(5) 0.73175(3) 0.03200(14) Uani 1 1 d . .
Cl1 Cl 0.44290(5) 0.55407(5) 0.86470(3) 0.03961(15) Uani 1 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 '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
N2 C1 N1 105.93(19) .
N2 C1 P1 131.52(18) .
N1 C1 P1 121.44(16) .
C3 C2 N1 103.63(19) .
C3 C2 B1 118.05(19) .
N1 C2 B1 137.9(2) .
C100 C101 C102 121.3(6) .
C100 C102 C101 120.2(7) 2_777
C102 C100 C101 118.5(7) 2_777
C2 C3 N2 110.78(19) .
C9 C4 C5 122.4(2) .
C9 C4 N1 121.2(2) .
C5 C4 N1 116.4(2) .
C6 C5 C4 117.4(2) .
C6 C5 C13 118.8(2) .
C4 C5 C13 123.8(2) .
C7 C6 C5 121.1(3) .
C8 C7 C6 120.2(3) .
C7 C8 C9 121.5(3) .
C8 C9 C4 117.1(3) .
C8 C9 C10 117.6(2) .
C4 C9 C10 125.1(2) .
C9 C10 C11 109.3(2) .
C9 C10 C12 113.2(3) .
C11 C10 C12 108.1(2) .
C5 C13 C14 110.2(2) .
C5 C13 C15 113.4(2) .
C14 C13 C15 109.6(2) .
C21 C16 C17 123.9(3) .
C21 C16 N2 119.1(3) .
C17 C16 N2 116.8(2) .
C18 C17 C16 117.4(3) .
C18 C17 C25 118.7(3) .
C16 C17 C25 123.8(2) .
C19 C18 C17 119.9(4) .
C18 C19 C20 122.2(3) .
C19 C20 C21 121.1(4) .
C16 C21 C20 115.0(4) .
C16 C21 C22 122.5(3) .
C20 C21 C22 122.4(3) .
C21 C22 C24 113.5(4) .
C21 C22 C23 109.8(3) .
C24 C22 C23 109.1(3) .
C17 C25 C27 113.6(3) .
C17 C25 C26 109.9(3) .
C27 C25 C26 109.7(3) .
C29 C28 C33 113.4(2) .
C29 C28 B1 118.6(2) .
C33 C28 B1 127.8(2) .
F1 C29 C30 116.5(3) .
F1 C29 C28 119.1(2) .
C30 C29 C28 124.4(3) .
F2 C30 C31 120.2(3) .
F2 C30 C29 120.8(3) .
C31 C30 C29 119.0(3) .
F3 C31 C32 120.7(3) .
F3 C31 C30 119.7(3) .
C32 C31 C30 119.6(3) .
F4 C32 C31 120.0(3) .
F4 C32 C33 120.2(3) .
C31 C32 C33 119.7(3) .
F5 C33 C32 115.1(2) .
F5 C33 C28 121.2(2) .
C32 C33 C28 123.8(3) .
C39 C34 C35 112.2(2) .
C39 C34 B1 128.3(2) .
C35 C34 B1 118.9(2) .
F6 C35 C36 115.3(3) .
F6 C35 C34 118.6(2) .
C36 C35 C34 126.0(3) .
F7 C36 C37 120.0(3) .
F7 C36 C35 121.5(3) .
C37 C36 C35 118.5(3) .
F8 C37 C38 121.4(3) .
F8 C37 C36 119.6(3) .
C38 C37 C36 118.9(3) .
F9 C38 C37 119.4(3) .
F9 C38 C39 120.2(3) .
C37 C38 C39 120.4(3) .
F10 C39 C34 121.6(2) .
F10 C39 C38 114.5(2) .
C34 C39 C38 123.9(3) .
C41 C40 C45 114.1(2) .
C41 C40 B1 127.5(2) .
C45 C40 B1 118.3(2) .
F11 C41 C40 121.4(2) .
F11 C41 C42 114.9(2) .
C40 C41 C42 123.6(3) .
F12 C42 C43 120.5(2) .
F12 C42 C41 120.2(3) .
C43 C42 C41 119.2(3) .
F13 C43 C44 121.2(3) .
F13 C43 C42 119.0(3) .
C44 C43 C42 119.8(3) .
F14 C44 C43 119.6(3) .
F14 C44 C45 120.7(3) .
C43 C44 C45 119.7(3) .
F15 C45 C44 116.9(3) .
F15 C45 C40 119.5(2) .
C44 C45 C40 123.6(3) .
N3 C46 N4 105.0(2) .
N3 C46 P2 136.6(2) .
N4 C46 P2 118.0(2) .
C48 C47 N4 106.9(3) .
C47 C48 N3 107.6(3) .
C50 C49 C54 123.0(3) .
C50 C49 N4 118.2(3) .
C54 C49 N4 118.8(3) .
C51 C50 C49 117.9(3) .
C51 C50 C58 120.8(3) .
C49 C50 C58 121.3(3) .
C52 C51 C50 120.7(3) .
C51 C52 C53 120.8(3) .
C54 C53 C52 121.2(3) .
C53 C54 C49 116.4(3) .
C53 C54 C55 122.8(3) .
C49 C54 C55 120.8(3) .
C54 C55 C57 114.0(3) .
C54 C55 C56 110.1(3) .
C57 C55 C56 108.6(3) .
C59 C58 C50 113.6(3) .
C59 C58 C60 108.7(3) .
C50 C58 C60 109.7(3) .
C66 C61 C62 123.9(3) .
C66 C61 N3 118.8(3) .
C62 C61 N3 117.2(3) .
C63 C62 C61 116.9(3) .
C63 C62 C70 120.0(3) .
C61 C62 C70 123.0(3) .
C64 C63 C62 120.8(3) .
C63 C64 C65 120.8(3) .
C64 C65 C66 121.1(3) .
C61 C66 C65 116.5(3) .
C61 C66 C67 121.9(3) .
C65 C66 C67 121.5(3) .
C66 C67 C68 113.1(3) .
C66 C67 C69 111.0(3) .
C68 C67 C69 110.3(3) .
C72 C70 C62 111.7(3) .
C72 C70 C71 110.5(4) .
C62 C70 C71 112.0(3) .
C28 B1 C40 104.1(2) .
C28 B1 C2 116.42(19) .
C40 B1 C2 112.42(19) .
C28 B1 C34 113.6(2) .
C40 B1 C34 110.91(19) .
C2 B1 C34 99.72(19) .
C1 N1 C2 110.58(18) .
C1 N1 C4 121.79(18) .
C2 N1 C4 126.42(19) .
C1 N2 C3 109.04(19) .
C1 N2 C16 128.6(2) .
C3 N2 C16 122.13(19) .
C46 N3 C48 109.9(2) .
C46 N3 C61 128.1(2) .
C48 N3 C61 121.3(2) .
C46 N4 C47 110.7(2) .
C46 N4 C49 125.0(2) .
C47 N4 C49 124.3(2) .
C1 P1 P2 99.79(8) .
C1 P1 Cl1 92.78(7) .
P2 P1 Cl1 108.25(4) .
C46 P2 P1 101.43(9) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.355(3) .
C1 N1 1.374(3) .
C1 P1 1.851(2) .
C2 C3 1.361(3) .
C2 N1 1.409(3) .
C2 B1 1.671(3) .
C101 C100 1.387(9) .
C101 C102 1.392(10) .
C102 C100 1.365(9) 2_777
C100 C102 1.365(9) 2_777
C3 N2 1.363(3) .
C4 C9 1.402(3) .
C4 C5 1.410(4) .
C4 N1 1.468(3) .
C5 C6 1.397(3) .
C5 C13 1.514(4) .
C6 C7 1.384(5) .
C7 C8 1.376(5) .
C8 C9 1.401(4) .
C9 C10 1.526(4) .
C10 C11 1.534(4) .
C10 C12 1.537(4) .
C13 C14 1.535(4) .
C13 C15 1.540(4) .
C16 C21 1.396(4) .
C16 C17 1.401(4) .
C16 N2 1.456(3) .
C17 C18 1.390(4) .
C17 C25 1.509(5) .
C18 C19 1.362(6) .
C19 C20 1.364(7) .
C20 C21 1.420(5) .
C21 C22 1.508(5) .
C22 C24 1.532(5) .
C22 C23 1.537(5) .
C25 C27 1.527(4) .
C25 C26 1.542(4) .
C28 C29 1.386(4) .
C28 C33 1.401(4) .
C28 B1 1.645(4) .
C29 F1 1.344(3) .
C29 C30 1.385(4) .
C30 F2 1.340(3) .
C30 C31 1.380(4) .
C31 F3 1.353(3) .
C31 C32 1.362(5) .
C32 F4 1.350(3) .
C32 C33 1.383(4) .
C33 F5 1.358(3) .
C34 C39 1.390(3) .
C34 C35 1.396(4) .
C34 B1 1.673(4) .
C35 F6 1.350(3) .
C35 C36 1.380(4) .
C36 F7 1.345(4) .
C36 C37 1.379(4) .
C37 F8 1.342(4) .
C37 C38 1.364(5) .
C38 F9 1.346(3) .
C38 C39 1.394(4) .
C39 F10 1.348(3) .
C40 C41 1.381(4) .
C40 C45 1.404(4) .
C40 B1 1.653(4) .
C41 F11 1.348(3) .
C41 C42 1.386(3) .
C42 F12 1.345(3) .
C42 C43 1.381(4) .
C43 F13 1.354(3) .
C43 C44 1.358(5) .
C44 F14 1.346(3) .
C44 C45 1.377(4) .
C45 F15 1.347(3) .
C46 N3 1.360(3) .
C46 N4 1.360(3) .
C46 P2 1.814(3) .
C47 C48 1.337(5) .
C47 N4 1.383(4) .
C48 N3 1.391(4) .
C49 C50 1.394(4) .
C49 C54 1.403(4) .
C49 N4 1.449(3) .
C50 C51 1.390(5) .
C50 C58 1.525(4) .
C51 C52 1.358(5) .
C52 C53 1.395(5) .
C53 C54 1.390(4) .
C54 C55 1.515(4) .
C55 C57 1.521(5) .
C55 C56 1.546(5) .
C58 C59 1.522(5) .
C58 C60 1.530(5) .
C61 C66 1.392(4) .
C61 C62 1.405(4) .
C61 N3 1.443(4) .
C62 C63 1.393(4) .
C62 C70 1.526(5) .
C63 C64 1.374(5) .
C64 C65 1.390(5) .
C65 C66 1.394(4) .
C66 C67 1.526(4) .
C67 C68 1.528(5) .
C67 C69 1.536(5) .
C70 C72 1.513(6) .
C70 C71 1.527(5) .
P1 P2 2.1416(9) .
P1 Cl1 2.1676(9) .
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_4
C100 C101 C102 C100 -1.5(12) 2_777
C102 C101 C100 C102 1.5(12) 2_777
N1 C2 C3 N2 -0.6(2) .
B1 C2 C3 N2 173.40(19) .
C9 C4 C5 C6 3.9(4) .
N1 C4 C5 C6 -175.2(2) .
C9 C4 C5 C13 -175.1(2) .
N1 C4 C5 C13 5.8(4) .
C4 C5 C6 C7 0.8(4) .
C13 C5 C6 C7 179.8(3) .
C5 C6 C7 C8 -3.3(5) .
C6 C7 C8 C9 1.4(5) .
C7 C8 C9 C4 3.1(5) .
C7 C8 C9 C10 -172.0(3) .
C5 C4 C9 C8 -5.7(4) .
N1 C4 C9 C8 173.3(2) .
C5 C4 C9 C10 169.0(2) .
N1 C4 C9 C10 -12.0(4) .
C8 C9 C10 C11 61.5(3) .
C4 C9 C10 C11 -113.2(3) .
C8 C9 C10 C12 -59.1(3) .
C4 C9 C10 C12 126.3(3) .
C6 C5 C13 C14 -78.3(3) .
C4 C5 C13 C14 100.7(3) .
C6 C5 C13 C15 45.0(3) .
C4 C5 C13 C15 -136.0(3) .
C21 C16 C17 C18 7.1(4) .
N2 C16 C17 C18 -177.2(2) .
C21 C16 C17 C25 -170.2(3) .
N2 C16 C17 C25 5.6(4) .
C16 C17 C18 C19 -1.7(5) .
C25 C17 C18 C19 175.8(3) .
C17 C18 C19 C20 -3.1(6) .
C18 C19 C20 C21 2.8(6) .
C17 C16 C21 C20 -7.2(4) .
N2 C16 C21 C20 177.1(3) .
C17 C16 C21 C22 168.2(3) .
N2 C16 C21 C22 -7.5(4) .
C19 C20 C21 C16 2.2(5) .
C19 C20 C21 C22 -173.2(3) .
C16 C21 C22 C24 144.3(3) .
C20 C21 C22 C24 -40.7(4) .
C16 C21 C22 C23 -93.3(3) .
C20 C21 C22 C23 81.8(4) .
C18 C17 C25 C27 48.1(4) .
C16 C17 C25 C27 -134.7(3) .
C18 C17 C25 C26 -75.3(3) .
C16 C17 C25 C26 101.9(3) .
C33 C28 C29 F1 175.9(2) .
B1 C28 C29 F1 1.1(3) .
C33 C28 C29 C30 -3.0(4) .
B1 C28 C29 C30 -177.8(2) .
F1 C29 C30 F2 1.1(4) .
C28 C29 C30 F2 -180.0(3) .
F1 C29 C30 C31 -178.6(2) .
C28 C29 C30 C31 0.3(4) .
F2 C30 C31 F3 2.0(4) .
C29 C30 C31 F3 -178.3(3) .
F2 C30 C31 C32 -177.7(3) .
C29 C30 C31 C32 2.0(4) .
F3 C31 C32 F4 0.7(5) .
C30 C31 C32 F4 -179.6(3) .
F3 C31 C32 C33 178.9(3) .
C30 C31 C32 C33 -1.4(5) .
F4 C32 C33 F5 -3.3(4) .
C31 C32 C33 F5 178.5(3) .
F4 C32 C33 C28 176.6(3) .
C31 C32 C33 C28 -1.6(5) .
C29 C28 C33 F5 -176.5(2) .
B1 C28 C33 F5 -2.3(4) .
C29 C28 C33 C32 3.7(4) .
B1 C28 C33 C32 177.8(3) .
C39 C34 C35 F6 -177.4(2) .
B1 C34 C35 F6 -5.1(4) .
C39 C34 C35 C36 0.9(4) .
B1 C34 C35 C36 173.2(3) .
F6 C35 C36 F7 0.5(5) .
C34 C35 C36 F7 -177.9(3) .
F6 C35 C36 C37 178.5(3) .
C34 C35 C36 C37 0.1(5) .
F7 C36 C37 F8 -1.7(6) .
C35 C36 C37 F8 -179.7(3) .
F7 C36 C37 C38 177.0(3) .
C35 C36 C37 C38 -1.0(6) .
F8 C37 C38 F9 0.0(6) .
C36 C37 C38 F9 -178.7(3) .
F8 C37 C38 C39 179.4(3) .
C36 C37 C38 C39 0.7(6) .
C35 C34 C39 F10 177.3(2) .
B1 C34 C39 F10 6.0(4) .
C35 C34 C39 C38 -1.2(4) .
B1 C34 C39 C38 -172.5(3) .
F9 C38 C39 F10 1.3(4) .
C37 C38 C39 F10 -178.2(3) .
F9 C38 C39 C34 179.9(3) .
C37 C38 C39 C34 0.4(5) .
C45 C40 C41 F11 -178.1(2) .
B1 C40 C41 F11 -1.6(4) .
C45 C40 C41 C42 1.2(4) .
B1 C40 C41 C42 177.7(2) .
F11 C41 C42 F12 -0.7(3) .
C40 C41 C42 F12 179.9(2) .
F11 C41 C42 C43 180.0(2) .
C40 C41 C42 C43 0.6(4) .
F12 C42 C43 F13 -1.6(4) .
C41 C42 C43 F13 177.7(2) .
F12 C42 C43 C44 179.4(2) .
C41 C42 C43 C44 -1.3(4) .
F13 C43 C44 F14 0.8(4) .
C42 C43 C44 F14 179.8(2) .
F13 C43 C44 C45 -179.0(2) .
C42 C43 C44 C45 0.0(4) .
F14 C44 C45 F15 -0.5(4) .
C43 C44 C45 F15 179.3(2) .
F14 C44 C45 C40 -177.8(2) .
C43 C44 C45 C40 2.0(4) .
C41 C40 C45 F15 -179.7(2) .
B1 C40 C45 F15 3.4(4) .
C41 C40 C45 C44 -2.5(4) .
B1 C40 C45 C44 -179.4(2) .
N4 C47 C48 N3 -0.7(4) .
C54 C49 C50 C51 2.7(4) .
N4 C49 C50 C51 -177.8(2) .
C54 C49 C50 C58 -174.6(3) .
N4 C49 C50 C58 4.9(4) .
C49 C50 C51 C52 -0.6(5) .
C58 C50 C51 C52 176.8(3) .
C50 C51 C52 C53 -1.5(5) .
C51 C52 C53 C54 1.6(5) .
C52 C53 C54 C49 0.4(5) .
C52 C53 C54 C55 -177.4(3) .
C50 C49 C54 C53 -2.6(4) .
N4 C49 C54 C53 177.9(3) .
C50 C49 C54 C55 175.3(3) .
N4 C49 C54 C55 -4.2(4) .
C53 C54 C55 C57 -26.4(4) .
C49 C54 C55 C57 155.9(3) .
C53 C54 C55 C56 95.9(4) .
C49 C54 C55 C56 -81.8(4) .
C51 C50 C58 C59 44.8(5) .
C49 C50 C58 C59 -138.0(4) .
C51 C50 C58 C60 -77.1(4) .
C49 C50 C58 C60 100.1(4) .
C66 C61 C62 C63 -1.3(4) .
N3 C61 C62 C63 -176.7(3) .
C66 C61 C62 C70 177.0(3) .
N3 C61 C62 C70 1.6(4) .
C61 C62 C63 C64 0.5(5) .
C70 C62 C63 C64 -178.0(3) .
C62 C63 C64 C65 0.8(5) .
C63 C64 C65 C66 -1.4(5) .
C62 C61 C66 C65 0.8(4) .
N3 C61 C66 C65 176.1(2) .
C62 C61 C66 C67 -178.0(3) .
N3 C61 C66 C67 -2.7(4) .
C64 C65 C66 C61 0.6(4) .
C64 C65 C66 C67 179.4(3) .
C61 C66 C67 C68 -148.6(3) .
C65 C66 C67 C68 32.6(4) .
C61 C66 C67 C69 86.8(4) .
C65 C66 C67 C69 -91.9(4) .
C63 C62 C70 C72 -72.5(4) .
C61 C62 C70 C72 109.1(4) .
C63 C62 C70 C71 52.0(5) .
C61 C62 C70 C71 -126.4(4) .
C29 C28 B1 C40 57.8(3) .
C33 C28 B1 C40 -116.1(3) .
C29 C28 B1 C2 -66.5(3) .
C33 C28 B1 C2 119.6(3) .
C29 C28 B1 C34 178.5(2) .
C33 C28 B1 C34 4.6(4) .
C41 C40 B1 C28 -116.2(3) .
C45 C40 B1 C28 60.3(3) .
C41 C40 B1 C2 10.7(3) .
C45 C40 B1 C2 -172.9(2) .
C41 C40 B1 C34 121.4(3) .
C45 C40 B1 C34 -62.2(3) .
C3 C2 B1 C28 -169.7(2) .
N1 C2 B1 C28 1.6(4) .
C3 C2 B1 C40 70.4(3) .
N1 C2 B1 C40 -118.3(3) .
C3 C2 B1 C34 -47.2(3) .
N1 C2 B1 C34 124.2(3) .
C39 C34 B1 C28 -125.4(3) .
C35 C34 B1 C28 63.7(3) .
C39 C34 B1 C40 -8.7(4) .
C35 C34 B1 C40 -179.5(2) .
C39 C34 B1 C2 110.0(3) .
C35 C34 B1 C2 -60.8(3) .
N2 C1 N1 C2 -1.9(2) .
P1 C1 N1 C2 167.40(15) .
N2 C1 N1 C4 166.32(19) .
P1 C1 N1 C4 -24.4(3) .
C3 C2 N1 C1 1.6(2) .
B1 C2 N1 C1 -170.6(2) .
C3 C2 N1 C4 -166.0(2) .
B1 C2 N1 C4 21.9(4) .
C9 C4 N1 C1 102.1(3) .
C5 C4 N1 C1 -78.8(3) .
C9 C4 N1 C2 -91.6(3) .
C5 C4 N1 C2 87.4(3) .
N1 C1 N2 C3 1.4(2) .
P1 C1 N2 C3 -166.31(18) .
N1 C1 N2 C16 -172.9(2) .
P1 C1 N2 C16 19.4(4) .
C2 C3 N2 C1 -0.5(3) .
C2 C3 N2 C16 174.2(2) .
C21 C16 N2 C1 -96.6(3) .
C17 C16 N2 C1 87.5(3) .
C21 C16 N2 C3 89.8(3) .
C17 C16 N2 C3 -86.2(3) .
N4 C46 N3 C48 1.4(3) .
P2 C46 N3 C48 -170.2(3) .
N4 C46 N3 C61 171.8(3) .
P2 C46 N3 C61 0.1(5) .
C47 C48 N3 C46 -0.5(4) .
C47 C48 N3 C61 -171.6(3) .
C66 C61 N3 C46 93.4(4) .
C62 C61 N3 C46 -90.9(4) .
C66 C61 N3 C48 -97.2(4) .
C62 C61 N3 C48 78.5(4) .
N3 C46 N4 C47 -1.9(3) .
P2 C46 N4 C47 171.7(2) .
N3 C46 N4 C49 -178.6(3) .
P2 C46 N4 C49 -5.0(4) .
C48 C47 N4 C46 1.6(4) .
C48 C47 N4 C49 178.3(3) .
C50 C49 N4 C46 89.4(3) .
C54 C49 N4 C46 -91.0(3) .
C50 C49 N4 C47 -86.8(4) .
C54 C49 N4 C47 92.7(4) .
N2 C1 P1 P2 -34.5(2) .
N1 C1 P1 P2 159.28(16) .
N2 C1 P1 Cl1 74.5(2) .
N1 C1 P1 Cl1 -91.65(17) .
N3 C46 P2 P1 -26.9(3) .
N4 C46 P2 P1 162.2(2) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168350903
