#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/39/7123985.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_7123985
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 As B Cl F15 N4 P, 0.5(C6 H6)'
_chemical_formula_sum            'C75 H74 As B Cl F15 N4 P'
_chemical_formula_weight         1468.53
_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                99.868(4)
_cell_angle_beta                 93.997(4)
_cell_angle_gamma                108.674(5)
_cell_formula_units_Z            2
_cell_length_a                   13.5035(8)
_cell_length_b                   14.3960(8)
_cell_length_c                   19.4613(8)
_cell_measurement_reflns_used    12579
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.5020
_cell_measurement_theta_min      3.4630
_cell_volume                     3499.4(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_area_resol_mean 10.3543
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1297
_diffrn_reflns_av_unetI/netI     0.0799
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            82893
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.706
_diffrn_reflns_theta_min         3.311
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.966
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.986
_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            yellow
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       plate
_exptl_crystal_F_000             1514
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.666
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     899
_refine_ls_number_reflns         14545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0563
_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)+(0.0607P)²+2.0634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1555
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10106
_reflns_number_total             14545
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc05739k3.cif
_cod_data_source_block           ph09ph
_cod_database_code               7123985
_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   0.777
_shelx_estimated_absorpt_t_max   0.951
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 0.4026(3) 0.6250(2) 0.73489(15) 0.0240(6) Uani 1 1 d . .
C2 C 0.5250(3) 0.7565(2) 0.70298(16) 0.0231(6) Uani 1 1 d . .
C3 C 0.5295(3) 0.6679(2) 0.66802(17) 0.0266(6) Uani 1 1 d . .
H3 H 0.5767 0.6615 0.6350 0.032 Uiso 1 1 calc R U
C4 C 0.3885(3) 0.7907(2) 0.78092(17) 0.0276(7) Uani 1 1 d . .
C5 C 0.4246(3) 0.8421(3) 0.85145(17) 0.0327(8) Uani 1 1 d . .
C6 C 0.3728(4) 0.9069(3) 0.8793(2) 0.0448(10) Uani 1 1 d . .
H6 H 0.3964 0.9446 0.9260 0.054 Uiso 1 1 calc R U
C7 C 0.2887(4) 0.9181(3) 0.8415(2) 0.0503(11) Uani 1 1 d . .
H7 H 0.2567 0.9644 0.8617 0.060 Uiso 1 1 calc R U
C8 C 0.2510(4) 0.8619(3) 0.7741(2) 0.0402(9) Uani 1 1 d . .
H8 H 0.1904 0.8671 0.7494 0.048 Uiso 1 1 calc R U
C9 C 0.3003(3) 0.7980(3) 0.74187(18) 0.0314(7) Uani 1 1 d . .
C10 C 0.5066(3) 0.8249(3) 0.90009(17) 0.0339(8) Uani 1 1 d . .
H10 H 0.5346 0.7754 0.8729 0.041 Uiso 1 1 calc R U
C11 C 0.4556(4) 0.7816(3) 0.96105(19) 0.0406(9) Uani 1 1 d . .
H11A H 0.4331 0.8317 0.9904 0.061 Uiso 1 1 calc R U
H11B H 0.5069 0.7640 0.9896 0.061 Uiso 1 1 calc R U
H11C H 0.3942 0.7216 0.9420 0.061 Uiso 1 1 calc R U
C12 C 0.5990(4) 0.9212(3) 0.93126(19) 0.0444(10) Uani 1 1 d . .
H12A H 0.6356 0.9474 0.8933 0.067 Uiso 1 1 calc R U
H12B H 0.6482 0.9068 0.9638 0.067 Uiso 1 1 calc R U
H12C H 0.5723 0.9712 0.9567 0.067 Uiso 1 1 calc R U
C13 C 0.2560(3) 0.7389(3) 0.66788(19) 0.0315(7) Uani 1 1 d . .
H13 H 0.3104 0.7121 0.6484 0.038 Uiso 1 1 calc R U
C14 C 0.2293(3) 0.8022(3) 0.6183(2) 0.0397(8) Uani 1 1 d . .
H14A H 0.1683 0.8202 0.6319 0.060 Uiso 1 1 calc R U
H14B H 0.2126 0.7635 0.5698 0.060 Uiso 1 1 calc R U
H14C H 0.2899 0.8632 0.6214 0.060 Uiso 1 1 calc R U
C15 C 0.1567(3) 0.6494(3) 0.6686(2) 0.0425(9) Uani 1 1 d . .
H15A H 0.1751 0.6040 0.6952 0.064 Uiso 1 1 calc R U
H15B H 0.1276 0.6136 0.6201 0.064 Uiso 1 1 calc R U
H15C H 0.1042 0.6736 0.6907 0.064 Uiso 1 1 calc R U
C16 C 0.4363(3) 0.4852(3) 0.65413(18) 0.0321(7) Uani 1 1 d . .
C17 C 0.3612(3) 0.4443(3) 0.59405(19) 0.0356(8) Uani 1 1 d . .
C18 C 0.3390(4) 0.3438(3) 0.5643(2) 0.0504(11) Uani 1 1 d . .
H18 H 0.2879 0.3131 0.5238 0.061 Uiso 1 1 calc R U
C19 C 0.3905(5) 0.2888(4) 0.5932(3) 0.0613(14) Uani 1 1 d . .
H19 H 0.3714 0.2192 0.5738 0.074 Uiso 1 1 calc R U
C20 C 0.4685(5) 0.3309(4) 0.6491(3) 0.0598(14) Uani 1 1 d . .
H20 H 0.5048 0.2912 0.6664 0.072 Uiso 1 1 calc R U
C21 C 0.4960(4) 0.4336(3) 0.6817(2) 0.0419(9) Uani 1 1 d . .
C22 C 0.3088(3) 0.5058(3) 0.55837(19) 0.0391(8) Uani 1 1 d . .
H22 H 0.3171 0.5686 0.5930 0.047 Uiso 1 1 calc R U
C23 C 0.1906(4) 0.4507(4) 0.5346(2) 0.0582(12) Uani 1 1 d . .
H23A H 0.1808 0.3925 0.4970 0.087 Uiso 1 1 calc R U
H23B H 0.1590 0.4960 0.5170 0.087 Uiso 1 1 calc R U
H23C H 0.1565 0.4283 0.5745 0.087 Uiso 1 1 calc R U
C24 C 0.3644(4) 0.5353(4) 0.4953(2) 0.0514(11) Uani 1 1 d . .
H24A H 0.4385 0.5757 0.5117 0.077 Uiso 1 1 calc R U
H24B H 0.3299 0.5744 0.4723 0.077 Uiso 1 1 calc R U
H24C H 0.3604 0.4747 0.4618 0.077 Uiso 1 1 calc R U
C25 C 0.5891(4) 0.4840(4) 0.7382(2) 0.0489(11) Uani 1 1 d . .
H25 H 0.5794 0.5452 0.7655 0.059 Uiso 1 1 calc R U
C26 C 0.6909(4) 0.5173(4) 0.7047(2) 0.0513(11) Uani 1 1 d . .
H26A H 0.6978 0.4596 0.6731 0.077 Uiso 1 1 calc R U
H26B H 0.7516 0.5453 0.7417 0.077 Uiso 1 1 calc R U
H26C H 0.6883 0.5684 0.6779 0.077 Uiso 1 1 calc R U
C27 C 0.6017(5) 0.4180(5) 0.7900(3) 0.0760(19) Uani 1 1 d . .
H27A H 0.5351 0.3920 0.8088 0.114 Uiso 1 1 calc R U
H27B H 0.6574 0.4579 0.8287 0.114 Uiso 1 1 calc R U
H27C H 0.6206 0.3620 0.7655 0.114 Uiso 1 1 calc R U
C28 C 0.6223(3) 0.9655(3) 0.74726(17) 0.0295(7) Uani 1 1 d . .
C29 C 0.5373(3) 0.9991(3) 0.74129(17) 0.0307(7) Uani 1 1 d . .
C30 C 0.5328(3) 1.0874(3) 0.7810(2) 0.0358(8) Uani 1 1 d . .
C31 C 0.6178(3) 1.1466(3) 0.8300(2) 0.0381(8) Uani 1 1 d . .
C32 C 0.7057(3) 1.1195(3) 0.83661(19) 0.0356(8) Uani 1 1 d . .
C33 C 0.7075(3) 1.0314(3) 0.79487(18) 0.0312(7) Uani 1 1 d . .
C34 C 0.6018(3) 0.8864(2) 0.61416(17) 0.0273(7) Uani 1 1 d . .
C35 C 0.6804(3) 0.9659(3) 0.59630(18) 0.0330(7) Uani 1 1 d . .
C36 C 0.6754(3) 0.9948(3) 0.5324(2) 0.0361(8) Uani 1 1 d . .
C37 C 0.5878(3) 0.9454(3) 0.48314(18) 0.0355(8) Uani 1 1 d . .
C38 C 0.5077(3) 0.8685(3) 0.49832(18) 0.0325(7) Uani 1 1 d . .
C39 C 0.5161(3) 0.8409(3) 0.56275(17) 0.0285(7) Uani 1 1 d . .
C40 C 0.7247(3) 0.8302(3) 0.70565(18) 0.0300(7) Uani 1 1 d . .
C41 C 0.7888(3) 0.8111(3) 0.65689(18) 0.0318(7) Uani 1 1 d . .
C42 C 0.8713(3) 0.7750(3) 0.6701(2) 0.0376(8) Uani 1 1 d . .
C43 C 0.8916(3) 0.7548(4) 0.7350(2) 0.0432(9) Uani 1 1 d . .
C44 C 0.8293(3) 0.7707(3) 0.7858(2) 0.0406(9) Uani 1 1 d . .
C45 C 0.7503(3) 0.8071(3) 0.77028(19) 0.0341(8) Uani 1 1 d . .
C46 C 0.1257(3) 0.3550(3) 0.77771(18) 0.0306(7) Uani 1 1 d . .
C47 C -0.0265(3) 0.2334(3) 0.7873(2) 0.0426(9) Uani 1 1 d . .
H47 H -0.0885 0.1760 0.7757 0.051 Uiso 1 1 calc R U
C48 C 0.0112(4) 0.2935(3) 0.8515(2) 0.0467(10) Uani 1 1 d . .
H48 H -0.0201 0.2864 0.8933 0.056 Uiso 1 1 calc R U
C49 C 0.0343(3) 0.2298(3) 0.66768(18) 0.0309(7) Uani 1 1 d . .
C50 C 0.0785(3) 0.1562(3) 0.6485(2) 0.0346(8) Uani 1 1 d . .
C51 C 0.0729(3) 0.1194(3) 0.5767(2) 0.0431(9) Uani 1 1 d . .
H51 H 0.1030 0.0695 0.5614 0.052 Uiso 1 1 calc R U
C52 C 0.0241(4) 0.1548(3) 0.5280(2) 0.0454(10) Uani 1 1 d . .
H52 H 0.0222 0.1300 0.4792 0.054 Uiso 1 1 calc R U
C53 C -0.0219(3) 0.2260(3) 0.5488(2) 0.0408(9) Uani 1 1 d . .
H53 H -0.0564 0.2483 0.5141 0.049 Uiso 1 1 calc R U
C54 C -0.0190(3) 0.2658(3) 0.6197(2) 0.0343(7) Uani 1 1 d . .
C55 C 0.1274(4) 0.1135(3) 0.7032(2) 0.0460(10) Uani 1 1 d . .
H55 H 0.1420 0.1616 0.7493 0.055 Uiso 1 1 calc R U
C56 C 0.2301(4) 0.1000(5) 0.6865(4) 0.0768(19) Uani 1 1 d . .
H56A H 0.2187 0.0556 0.6403 0.115 Uiso 1 1 calc R U
H56B H 0.2560 0.0703 0.7225 0.115 Uiso 1 1 calc R U
H56C H 0.2823 0.1652 0.6859 0.115 Uiso 1 1 calc R U
C57 C 0.0484(4) 0.0145(4) 0.7113(3) 0.0539(11) Uani 1 1 d . .
H57A H 0.0382 -0.0362 0.6683 0.081 Uiso 1 1 calc R U
H57B H -0.0191 0.0234 0.7193 0.081 Uiso 1 1 calc R U
H57C H 0.0753 -0.0075 0.7514 0.081 Uiso 1 1 calc R U
C58 C -0.0743(3) 0.3397(3) 0.6444(2) 0.0439(9) Uani 1 1 d . .
H58 H -0.0328 0.3846 0.6893 0.053 Uiso 1 1 calc R U
C59 C -0.1842(4) 0.2839(4) 0.6601(3) 0.0610(13) Uani 1 1 d . .
H59A H -0.2265 0.2392 0.6168 0.092 Uiso 1 1 calc R U
H59B H -0.2182 0.3323 0.6779 0.092 Uiso 1 1 calc R U
H59C H -0.1786 0.2444 0.6955 0.092 Uiso 1 1 calc R U
C60 C -0.0830(4) 0.4054(4) 0.5920(3) 0.0593(13) Uani 1 1 d . .
H60A H -0.0135 0.4356 0.5779 0.089 Uiso 1 1 calc R U
H60B H -0.1084 0.4584 0.6141 0.089 Uiso 1 1 calc R U
H60C H -0.1326 0.3644 0.5505 0.089 Uiso 1 1 calc R U
C61 C 0.1714(3) 0.4351(3) 0.90603(17) 0.0337(8) Uani 1 1 d . .
C62 C 0.1622(3) 0.5298(3) 0.92661(18) 0.0360(8) Uani 1 1 d . .
C63 C 0.2257(3) 0.5900(3) 0.98779(19) 0.0382(8) Uani 1 1 d . .
H63 H 0.2216 0.6545 1.0041 0.046 Uiso 1 1 calc R U
C64 C 0.2948(4) 0.5579(3) 1.02547(19) 0.0405(9) Uani 1 1 d . .
H64 H 0.3385 0.6013 1.0665 0.049 Uiso 1 1 calc R U
C65 C 0.3010(4) 0.4638(3) 1.00417(19) 0.0406(9) Uani 1 1 d . .
H65 H 0.3487 0.4431 1.0308 0.049 Uiso 1 1 calc R U
C66 C 0.2384(3) 0.3990(3) 0.94429(18) 0.0367(8) Uani 1 1 d . .
C67 C 0.0859(3) 0.5652(3) 0.8853(2) 0.0433(9) Uani 1 1 d . .
H67 H 0.0803 0.5338 0.8346 0.052 Uiso 1 1 calc R U
C68 C -0.0257(4) 0.5287(5) 0.9071(3) 0.0617(13) Uani 1 1 d . .
H68A H -0.0228 0.5562 0.9572 0.093 Uiso 1 1 calc R U
H68B H -0.0519 0.4554 0.8987 0.093 Uiso 1 1 calc R U
H68C H -0.0732 0.5515 0.8793 0.093 Uiso 1 1 calc R U
C69 C 0.1226(4) 0.6776(4) 0.8910(2) 0.0504(11) Uani 1 1 d . .
H69A H 0.1226 0.7106 0.9394 0.076 Uiso 1 1 calc R U
H69B H 0.0748 0.6944 0.8589 0.076 Uiso 1 1 calc R U
H69C H 0.1941 0.7004 0.8783 0.076 Uiso 1 1 calc R U
C70 C 0.2440(4) 0.2946(3) 0.9221(2) 0.0447(10) Uani 1 1 d . .
H70 H 0.1864 0.2574 0.8822 0.054 Uiso 1 1 calc R U
C71 C 0.3484(5) 0.2980(4) 0.8958(3) 0.0628(14) Uani 1 1 d . .
H71A H 0.3556 0.3289 0.8545 0.094 Uiso 1 1 calc R U
H71B H 0.3502 0.2298 0.8830 0.094 Uiso 1 1 calc R U
H71C H 0.4067 0.3377 0.9331 0.094 Uiso 1 1 calc R U
C72 C 0.2250(5) 0.2368(4) 0.9819(3) 0.0646(15) Uani 1 1 d . .
H72A H 0.2824 0.2697 1.0209 0.097 Uiso 1 1 calc R U
H72B H 0.2228 0.1680 0.9648 0.097 Uiso 1 1 calc R U
H72C H 0.1578 0.2358 0.9983 0.097 Uiso 1 1 calc R U
C100 C 0.9318(6) 1.0430(6) 0.9763(5) 0.099(3) Uani 1 1 d . .
H100 H 0.8834 1.0725 0.9602 0.118 Uiso 1 1 calc R U
C101 C 0.9701(6) 0.9869(6) 0.9285(4) 0.096(2) Uani 1 1 d . .
H101 H 0.9501 0.9787 0.8795 0.115 Uiso 1 1 calc R U
C102 C 1.0377(6) 0.9425(6) 0.9523(4) 0.091(2) Uani 1 1 d . .
H102 H 1.0637 0.9018 0.9198 0.109 Uiso 1 1 calc R U
B1 B 0.6170(3) 0.8617(3) 0.69367(19) 0.0269(7) Uani 1 1 d . .
N1 N 0.4436(2) 0.7278(2) 0.74453(13) 0.0230(5) Uani 1 1 d . .
N2 N 0.4560(2) 0.5888(2) 0.68719(14) 0.0242(5) Uani 1 1 d . .
N3 N 0.0432(3) 0.2723(2) 0.74162(15) 0.0335(6) Uani 1 1 d . .
N4 N 0.1034(3) 0.3671(2) 0.84544(15) 0.0357(7) Uani 1 1 d . .
F1 F 0.45309(17) 0.94595(15) 0.69318(10) 0.0331(4) Uani 1 1 d . .
F2 F 0.4475(2) 1.11489(18) 0.77267(14) 0.0499(6) Uani 1 1 d . .
F3 F 0.6148(2) 1.23113(18) 0.87042(13) 0.0518(6) Uani 1 1 d . .
F4 F 0.78961(19) 1.17718(18) 0.88432(12) 0.0453(5) Uani 1 1 d . .
F5 F 0.79935(17) 1.01301(17) 0.80465(11) 0.0380(5) Uani 1 1 d . .
F6 F 0.77535(18) 0.82456(17) 0.59004(10) 0.0374(5) Uani 1 1 d . .
F7 F 0.93025(19) 0.7584(2) 0.61996(12) 0.0467(6) Uani 1 1 d . .
F8 F 0.9693(2) 0.7188(3) 0.74899(15) 0.0628(8) Uani 1 1 d . .
F9 F 0.8462(2) 0.7482(2) 0.84919(12) 0.0547(7) Uani 1 1 d . .
F10 F 0.69100(18) 0.81904(18) 0.82200(11) 0.0387(5) Uani 1 1 d . .
F11 F 0.76811(18) 1.01712(17) 0.64280(11) 0.0398(5) Uani 1 1 d . .
F12 F 0.7553(2) 1.06981(18) 0.51786(13) 0.0500(6) Uani 1 1 d . .
F13 F 0.5820(2) 0.97063(19) 0.41987(12) 0.0471(6) Uani 1 1 d . .
F14 F 0.42149(19) 0.82042(19) 0.45054(11) 0.0430(5) Uani 1 1 d . .
F15 F 0.43264(16) 0.76390(16) 0.57185(10) 0.0343(4) Uani 1 1 d . .
P1 P 0.23365(7) 0.40844(6) 0.73064(4) 0.02744(18) Uani 1 1 d . .
Cl1 Cl 0.45108(7) 0.55562(7) 0.86938(4) 0.03567(19) Uani 1 1 d . .
As1 As 0.30895(3) 0.56177(3) 0.80065(2) 0.02674(10) 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'
As As -0.9300 1.0051 '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_3
N2 C1 N1 106.2(3) .
N2 C1 As1 132.2(2) .
N1 C1 As1 120.1(2) .
C3 C2 N1 103.8(3) .
C3 C2 B1 117.8(3) .
N1 C2 B1 138.0(3) .
C2 C3 N2 110.5(3) .
C9 C4 C5 122.4(3) .
C9 C4 N1 116.9(3) .
C5 C4 N1 120.7(3) .
C6 C5 C4 116.3(4) .
C6 C5 C10 118.3(3) .
C4 C5 C10 125.1(3) .
C7 C6 C5 122.4(4) .
C6 C7 C8 119.8(4) .
C7 C8 C9 121.1(4) .
C8 C9 C4 117.7(3) .
C8 C9 C13 118.8(3) .
C4 C9 C13 123.5(3) .
C5 C10 C12 112.6(3) .
C5 C10 C11 109.7(3) .
C12 C10 C11 108.3(3) .
C9 C13 C14 113.2(3) .
C9 C13 C15 110.6(3) .
C14 C13 C15 108.9(3) .
C21 C16 C17 123.8(4) .
C21 C16 N2 118.7(4) .
C17 C16 N2 117.4(3) .
C18 C17 C16 117.3(4) .
C18 C17 C22 119.4(4) .
C16 C17 C22 123.2(3) .
C19 C18 C17 120.3(5) .
C20 C19 C18 122.0(4) .
C19 C20 C21 120.7(4) .
C16 C21 C20 115.6(4) .
C16 C21 C25 122.9(4) .
C20 C21 C25 121.4(4) .
C17 C22 C23 112.7(4) .
C17 C22 C24 109.9(3) .
C23 C22 C24 110.0(4) .
C21 C25 C27 113.7(5) .
C21 C25 C26 110.0(3) .
C27 C25 C26 109.0(4) .
C29 C28 C33 113.6(3) .
C29 C28 B1 118.4(3) .
C33 C28 B1 127.7(3) .
F1 C29 C28 119.5(3) .
F1 C29 C30 115.9(3) .
C28 C29 C30 124.5(4) .
F2 C30 C31 119.9(3) .
F2 C30 C29 121.3(4) .
C31 C30 C29 118.8(4) .
F3 C31 C32 120.3(4) .
F3 C31 C30 120.2(4) .
C32 C31 C30 119.5(3) .
F4 C32 C31 120.0(3) .
F4 C32 C33 120.3(4) .
C31 C32 C33 119.7(4) .
F5 C33 C28 121.6(3) .
F5 C33 C32 114.8(3) .
C28 C33 C32 123.7(3) .
C39 C34 C35 113.8(3) .
C39 C34 B1 127.4(3) .
C35 C34 B1 118.6(3) .
F11 C35 C36 116.8(3) .
F11 C35 C34 119.3(3) .
C36 C35 C34 123.9(4) .
F12 C36 C37 120.0(3) .
F12 C36 C35 120.8(4) .
C37 C36 C35 119.2(4) .
F13 C37 C38 120.2(4) .
F13 C37 C36 120.4(4) .
C38 C37 C36 119.4(3) .
F14 C38 C37 119.7(3) .
F14 C38 C39 120.6(3) .
C37 C38 C39 119.7(4) .
F15 C39 C34 121.4(3) .
F15 C39 C38 114.6(3) .
C34 C39 C38 124.0(3) .
C41 C40 C45 112.1(3) .
C41 C40 B1 128.6(3) .
C45 C40 B1 118.8(3) .
F6 C41 C40 121.9(3) .
F6 C41 C42 113.6(3) .
C40 C41 C42 124.5(3) .
F7 C42 C43 119.3(3) .
F7 C42 C41 120.9(3) .
C43 C42 C41 119.8(3) .
F8 C43 C42 121.2(4) .
F8 C43 C44 120.2(4) .
C42 C43 C44 118.6(3) .
F9 C44 C45 121.5(3) .
F9 C44 C43 119.3(3) .
C45 C44 C43 119.2(3) .
F10 C45 C44 116.0(3) .
F10 C45 C40 118.2(3) .
C44 C45 C40 125.8(3) .
N4 C46 N3 104.5(3) .
N4 C46 P1 137.4(3) .
N3 C46 P1 117.7(3) .
C48 C47 N3 106.6(3) .
C47 C48 N4 107.9(3) .
C50 C49 C54 124.1(3) .
C50 C49 N3 118.2(3) .
C54 C49 N3 117.7(3) .
C49 C50 C51 117.2(3) .
C49 C50 C55 121.8(4) .
C51 C50 C55 121.0(4) .
C52 C51 C50 120.6(4) .
C51 C52 C53 120.9(4) .
C52 C53 C54 121.4(4) .
C53 C54 C49 115.9(3) .
C53 C54 C58 122.6(4) .
C49 C54 C58 121.5(3) .
C56 C55 C57 110.3(4) .
C56 C55 C50 113.4(4) .
C57 C55 C50 109.6(4) .
C54 C58 C59 110.0(4) .
C54 C58 C60 113.6(4) .
C59 C58 C60 109.3(4) .
C62 C61 C66 123.7(4) .
C62 C61 N4 118.8(3) .
C66 C61 N4 117.3(3) .
C63 C62 C61 116.2(4) .
C63 C62 C67 121.4(4) .
C61 C62 C67 122.4(4) .
C64 C63 C62 121.5(4) .
C65 C64 C63 120.8(4) .
C64 C65 C66 120.8(4) .
C65 C66 C61 116.9(4) .
C65 C66 C70 120.5(4) .
C61 C66 C70 122.6(4) .
C69 C67 C62 113.6(4) .
C69 C67 C68 109.9(4) .
C62 C67 C68 111.2(3) .
C66 C70 C71 111.5(4) .
C66 C70 C72 111.4(4) .
C71 C70 C72 110.7(4) .
C101 C100 C102 121.1(7) 2_777
C100 C101 C102 119.0(7) .
C101 C102 C100 119.9(8) 2_777
C28 B1 C34 103.8(3) .
C28 B1 C40 113.6(3) .
C34 B1 C40 110.9(3) .
C28 B1 C2 116.3(3) .
C34 B1 C2 112.6(3) .
C40 B1 C2 99.8(2) .
C1 N1 C2 110.6(3) .
C1 N1 C4 120.5(3) .
C2 N1 C4 127.5(3) .
C1 N2 C3 108.9(3) .
C1 N2 C16 128.0(3) .
C3 N2 C16 122.9(3) .
C46 N3 C47 110.3(3) .
C46 N3 C49 124.3(3) .
C47 N3 C49 125.3(3) .
C46 N4 C48 110.6(3) .
C46 N4 C61 126.8(3) .
C48 N4 C61 121.9(3) .
C46 P1 As1 100.51(12) .
C1 As1 P1 97.71(10) .
C1 As1 Cl1 90.78(9) .
P1 As1 Cl1 106.68(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.349(4) .
C1 N1 1.378(4) .
C1 As1 1.988(3) .
C2 C3 1.360(5) .
C2 N1 1.407(4) .
C2 B1 1.671(5) .
C3 N2 1.376(4) .
C4 C9 1.410(5) .
C4 C5 1.413(5) .
C4 N1 1.470(4) .
C5 C6 1.397(5) .
C5 C10 1.515(5) .
C6 C7 1.378(7) .
C7 C8 1.384(6) .
C8 C9 1.392(5) .
C9 C13 1.513(5) .
C10 C12 1.531(6) .
C10 C11 1.537(5) .
C13 C14 1.535(5) .
C13 C15 1.536(5) .
C16 C21 1.397(5) .
C16 C17 1.399(6) .
C16 N2 1.449(4) .
C17 C18 1.389(5) .
C17 C22 1.519(6) .
C18 C19 1.371(8) .
C19 C20 1.366(8) .
C20 C21 1.421(6) .
C21 C25 1.505(7) .
C22 C23 1.533(6) .
C22 C24 1.534(5) .
C25 C27 1.534(5) .
C25 C26 1.535(6) .
C28 C29 1.387(5) .
C28 C33 1.391(5) .
C28 B1 1.647(5) .
C29 F1 1.343(4) .
C29 C30 1.392(5) .
C30 F2 1.340(4) .
C30 C31 1.377(6) .
C31 F3 1.344(4) .
C31 C32 1.369(6) .
C32 F4 1.349(4) .
C32 C33 1.391(5) .
C33 F5 1.357(4) .
C34 C39 1.378(5) .
C34 C35 1.403(5) .
C34 B1 1.659(5) .
C35 F11 1.352(5) .
C35 C36 1.380(5) .
C36 F12 1.347(4) .
C36 C37 1.377(6) .
C37 F13 1.346(4) .
C37 C38 1.368(6) .
C38 F14 1.346(4) .
C38 C39 1.387(5) .
C39 F15 1.351(4) .
C40 C41 1.380(5) .
C40 C45 1.403(5) .
C40 B1 1.669(5) .
C41 F6 1.356(4) .
C41 C42 1.398(5) .
C42 F7 1.339(4) .
C42 C43 1.372(6) .
C43 F8 1.341(4) .
C43 C44 1.378(6) .
C44 F9 1.351(4) .
C44 C45 1.368(5) .
C45 F10 1.351(4) .
C46 N4 1.367(5) .
C46 N3 1.381(5) .
C46 P1 1.807(4) .
C47 C48 1.351(6) .
C47 N3 1.393(5) .
C48 N4 1.380(5) .
C49 C50 1.386(5) .
C49 C54 1.403(5) .
C49 N3 1.444(4) .
C50 C51 1.393(6) .
C50 C55 1.527(5) .
C51 C52 1.374(6) .
C52 C53 1.379(6) .
C53 C54 1.393(6) .
C54 C58 1.518(5) .
C55 C56 1.510(7) .
C55 C57 1.523(6) .
C58 C59 1.524(7) .
C58 C60 1.527(6) .
C61 C62 1.401(5) .
C61 C66 1.408(5) .
C61 N4 1.438(5) .
C62 C63 1.390(6) .
C62 C67 1.526(5) .
C63 C64 1.386(6) .
C64 C65 1.377(6) .
C65 C66 1.389(6) .
C66 C70 1.518(6) .
C67 C69 1.514(6) .
C67 C68 1.544(6) .
C70 C71 1.523(7) .
C70 C72 1.533(5) .
C100 C101 1.364(12) .
C100 C102 1.382(11) 2_777
C101 C102 1.368(10) .
C102 C100 1.382(11) 2_777
P1 As1 2.2587(9) .
Cl1 As1 2.2961(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_1
_geom_torsion_site_symmetry_4
N1 C2 C3 N2 -0.6(4) . .
B1 C2 C3 N2 173.4(3) . .
C9 C4 C5 C6 -4.5(5) . .
N1 C4 C5 C6 174.5(3) . .
C9 C4 C5 C10 169.4(3) . .
N1 C4 C5 C10 -11.6(5) . .
C4 C5 C6 C7 2.2(6) . .
C10 C5 C6 C7 -172.2(4) . .
C5 C6 C7 C8 1.8(7) . .
C6 C7 C8 C9 -3.7(7) . .
C7 C8 C9 C4 1.5(6) . .
C7 C8 C9 C13 -179.6(4) . .
C5 C4 C9 C8 2.8(5) . .
N1 C4 C9 C8 -176.2(3) . .
C5 C4 C9 C13 -176.1(3) . .
N1 C4 C9 C13 4.9(5) . .
C6 C5 C10 C12 -61.3(4) . .
C4 C5 C10 C12 124.8(4) . .
C6 C5 C10 C11 59.4(5) . .
C4 C5 C10 C11 -114.5(4) . .
C8 C9 C13 C14 45.6(5) . .
C4 C9 C13 C14 -135.6(4) . .
C8 C9 C13 C15 -77.0(4) . .
C4 C9 C13 C15 101.9(4) . .
C21 C16 C17 C18 5.9(5) . .
N2 C16 C17 C18 -177.1(3) . .
C21 C16 C17 C22 -170.6(3) . .
N2 C16 C17 C22 6.4(5) . .
C16 C17 C18 C19 -0.7(6) . .
C22 C17 C18 C19 175.8(4) . .
C17 C18 C19 C20 -3.6(7) . .
C18 C19 C20 C21 3.0(7) . .
C17 C16 C21 C20 -6.3(6) . .
N2 C16 C21 C20 176.7(3) . .
C17 C16 C21 C25 168.8(4) . .
N2 C16 C21 C25 -8.1(5) . .
C19 C20 C21 C16 1.8(6) . .
C19 C20 C21 C25 -173.4(4) . .
C18 C17 C22 C23 44.8(5) . .
C16 C17 C22 C23 -138.8(4) . .
C18 C17 C22 C24 -78.2(5) . .
C16 C17 C22 C24 98.1(4) . .
C16 C21 C25 C27 145.3(4) . .
C20 C21 C25 C27 -39.8(5) . .
C16 C21 C25 C26 -92.2(4) . .
C20 C21 C25 C26 82.8(5) . .
C33 C28 C29 F1 175.0(3) . .
B1 C28 C29 F1 0.9(5) . .
C33 C28 C29 C30 -3.2(5) . .
B1 C28 C29 C30 -177.2(3) . .
F1 C29 C30 F2 2.2(5) . .
C28 C29 C30 F2 -179.6(3) . .
F1 C29 C30 C31 -178.4(3) . .
C28 C29 C30 C31 -0.1(6) . .
F2 C30 C31 F3 1.2(6) . .
C29 C30 C31 F3 -178.3(3) . .
F2 C30 C31 C32 -178.1(3) . .
C29 C30 C31 C32 2.5(6) . .
F3 C31 C32 F4 0.6(5) . .
C30 C31 C32 F4 179.8(3) . .
F3 C31 C32 C33 179.5(3) . .
C30 C31 C32 C33 -1.3(6) . .
C29 C28 C33 F5 -176.6(3) . .
B1 C28 C33 F5 -3.2(5) . .
C29 C28 C33 C32 4.5(5) . .
B1 C28 C33 C32 177.8(3) . .
F4 C32 C33 F5 -2.5(5) . .
C31 C32 C33 F5 178.6(3) . .
F4 C32 C33 C28 176.5(3) . .
C31 C32 C33 C28 -2.4(5) . .
C39 C34 C35 F11 179.4(3) . .
B1 C34 C35 F11 3.0(5) . .
C39 C34 C35 C36 -2.2(5) . .
B1 C34 C35 C36 -178.6(3) . .
F11 C35 C36 F12 0.6(5) . .
C34 C35 C36 F12 -177.8(3) . .
F11 C35 C36 C37 -179.8(3) . .
C34 C35 C36 C37 1.7(6) . .
F12 C36 C37 F13 1.0(5) . .
C35 C36 C37 F13 -178.6(3) . .
F12 C36 C37 C38 179.3(3) . .
C35 C36 C37 C38 -0.2(5) . .
F13 C37 C38 F14 -2.1(5) . .
C36 C37 C38 F14 179.5(3) . .
F13 C37 C38 C39 177.8(3) . .
C36 C37 C38 C39 -0.5(5) . .
C35 C34 C39 F15 -179.1(3) . .
B1 C34 C39 F15 -3.1(5) . .
C35 C34 C39 C38 1.4(5) . .
B1 C34 C39 C38 177.4(3) . .
F14 C38 C39 F15 0.3(5) . .
C37 C38 C39 F15 -179.7(3) . .
F14 C38 C39 C34 179.8(3) . .
C37 C38 C39 C34 -0.1(5) . .
C45 C40 C41 F6 177.5(3) . .
B1 C40 C41 F6 5.8(6) . .
C45 C40 C41 C42 -1.3(6) . .
B1 C40 C41 C42 -173.0(4) . .
F6 C41 C42 F7 1.2(6) . .
C40 C41 C42 F7 -179.9(4) . .
F6 C41 C42 C43 -177.9(4) . .
C40 C41 C42 C43 1.0(7) . .
F7 C42 C43 F8 0.0(7) . .
C41 C42 C43 F8 179.1(4) . .
F7 C42 C43 C44 -179.0(4) . .
C41 C42 C43 C44 0.1(7) . .
F8 C43 C44 F9 -1.1(7) . .
C42 C43 C44 F9 177.9(4) . .
F8 C43 C44 C45 -179.8(4) . .
C42 C43 C44 C45 -0.8(7) . .
F9 C44 C45 F10 0.0(6) . .
C43 C44 C45 F10 178.7(4) . .
F9 C44 C45 C40 -178.3(4) . .
C43 C44 C45 C40 0.5(7) . .
C41 C40 C45 F10 -177.7(3) . .
B1 C40 C45 F10 -5.1(5) . .
C41 C40 C45 C44 0.6(6) . .
B1 C40 C45 C44 173.1(4) . .
N3 C47 C48 N4 -0.9(5) . .
C54 C49 C50 C51 2.8(6) . .
N3 C49 C50 C51 -177.3(3) . .
C54 C49 C50 C55 -174.7(4) . .
N3 C49 C50 C55 5.2(6) . .
C49 C50 C51 C52 -0.7(6) . .
C55 C50 C51 C52 176.8(4) . .
C50 C51 C52 C53 -1.2(7) . .
C51 C52 C53 C54 1.3(7) . .
C52 C53 C54 C49 0.6(6) . .
C52 C53 C54 C58 -176.4(4) . .
C50 C49 C54 C53 -2.8(6) . .
N3 C49 C54 C53 177.4(3) . .
C50 C49 C54 C58 174.4(4) . .
N3 C49 C54 C58 -5.5(5) . .
C49 C50 C55 C56 -137.5(5) . .
C51 C50 C55 C56 45.1(6) . .
C49 C50 C55 C57 98.7(5) . .
C51 C50 C55 C57 -78.7(5) . .
C53 C54 C58 C59 93.2(5) . .
C49 C54 C58 C59 -83.7(5) . .
C53 C54 C58 C60 -29.6(6) . .
C49 C54 C58 C60 153.5(4) . .
C66 C61 C62 C63 1.4(5) . .
N4 C61 C62 C63 176.5(3) . .
C66 C61 C62 C67 -177.8(3) . .
N4 C61 C62 C67 -2.6(5) . .
C61 C62 C63 C64 0.7(5) . .
C67 C62 C63 C64 179.8(3) . .
C62 C63 C64 C65 -1.5(6) . .
C63 C64 C65 C66 0.2(6) . .
C64 C65 C66 C61 1.7(6) . .
C64 C65 C66 C70 -178.6(4) . .
C62 C61 C66 C65 -2.6(6) . .
N4 C61 C66 C65 -177.7(3) . .
C62 C61 C66 C70 177.8(4) . .
N4 C61 C66 C70 2.6(5) . .
C63 C62 C67 C69 30.3(5) . .
C61 C62 C67 C69 -150.6(4) . .
C63 C62 C67 C68 -94.4(5) . .
C61 C62 C67 C68 84.7(5) . .
C65 C66 C70 C71 -69.7(5) . .
C61 C66 C70 C71 110.0(5) . .
C65 C66 C70 C72 54.5(6) . .
C61 C66 C70 C72 -125.8(5) . .
C102 C100 C101 C102 1.6(14) 2_777 .
C100 C101 C102 C100 -1.6(14) . 2_777
C29 C28 B1 C34 58.7(4) . .
C33 C28 B1 C34 -114.3(4) . .
C29 C28 B1 C40 179.3(3) . .
C33 C28 B1 C40 6.3(5) . .
C29 C28 B1 C2 -65.6(4) . .
C33 C28 B1 C2 121.4(4) . .
C39 C34 B1 C28 -115.1(4) . .
C35 C34 B1 C28 60.7(4) . .
C39 C34 B1 C40 122.5(4) . .
C35 C34 B1 C40 -61.7(4) . .
C39 C34 B1 C2 11.5(5) . .
C35 C34 B1 C2 -172.6(3) . .
C41 C40 B1 C28 -125.5(4) . .
C45 C40 B1 C28 63.3(4) . .
C41 C40 B1 C34 -9.0(5) . .
C45 C40 B1 C34 179.8(3) . .
C41 C40 B1 C2 109.9(4) . .
C45 C40 B1 C2 -61.3(4) . .
C3 C2 B1 C28 -169.4(3) . .
N1 C2 B1 C28 1.9(5) . .
C3 C2 B1 C34 71.0(4) . .
N1 C2 B1 C34 -117.8(4) . .
C3 C2 B1 C40 -46.7(4) . .
N1 C2 B1 C40 124.5(4) . .
N2 C1 N1 C2 -0.9(3) . .
As1 C1 N1 C2 166.8(2) . .
N2 C1 N1 C4 166.3(3) . .
As1 C1 N1 C4 -26.0(4) . .
C3 C2 N1 C1 0.9(3) . .
B1 C2 N1 C1 -171.1(3) . .
C3 C2 N1 C4 -165.2(3) . .
B1 C2 N1 C4 22.8(6) . .
C9 C4 N1 C1 -77.9(4) . .
C5 C4 N1 C1 103.0(4) . .
C9 C4 N1 C2 87.0(4) . .
C5 C4 N1 C2 -92.1(4) . .
N1 C1 N2 C3 0.5(3) . .
As1 C1 N2 C3 -165.0(3) . .
N1 C1 N2 C16 -173.6(3) . .
As1 C1 N2 C16 20.8(5) . .
C2 C3 N2 C1 0.1(4) . .
C2 C3 N2 C16 174.6(3) . .
C21 C16 N2 C1 -97.7(4) . .
C17 C16 N2 C1 85.2(4) . .
C21 C16 N2 C3 88.9(4) . .
C17 C16 N2 C3 -88.3(4) . .
N4 C46 N3 C47 -1.5(4) . .
P1 C46 N3 C47 172.8(3) . .
N4 C46 N3 C49 -178.6(3) . .
P1 C46 N3 C49 -4.2(5) . .
C48 C47 N3 C46 1.5(5) . .
C48 C47 N3 C49 178.5(4) . .
C50 C49 N3 C46 89.8(4) . .
C54 C49 N3 C46 -90.3(4) . .
C50 C49 N3 C47 -86.8(5) . .
C54 C49 N3 C47 93.1(5) . .
N3 C46 N4 C48 1.0(4) . .
P1 C46 N4 C48 -171.6(4) . .
N3 C46 N4 C61 171.5(3) . .
P1 C46 N4 C61 -1.1(6) . .
C47 C48 N4 C46 -0.1(5) . .
C47 C48 N4 C61 -171.1(4) . .
C62 C61 N4 C46 93.8(5) . .
C66 C61 N4 C46 -90.8(4) . .
C62 C61 N4 C48 -96.7(4) . .
C66 C61 N4 C48 78.8(5) . .
N4 C46 P1 As1 -26.3(4) . .
N3 C46 P1 As1 161.8(3) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168350905
