#------------------------------------------------------------------------------
#$Date: 2025-07-06 16:09:40 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 300587 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/41/1574160.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_1574160
loop_
_publ_author_name
'Szych, Lilian S.'
'Bresien, Jonas'
'Fischer, Lukas'
'Ernst, Moritz J.'
'Goicoechea, Jose M.'
_publ_section_title
;
 Reactivity of an arsanyl-phosphagallene: decarbonylation of CO2 and COS
 to form phosphaketenes
;
_journal_issue                   17
_journal_name_full               'Chemical Science'
_journal_page_first              7397
_journal_page_last               7410
_journal_paper_doi               10.1039/D5SC00295H
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C55 H79 As Ga N4 P'
_chemical_formula_sum            'C55 H79 As Ga N4 P'
_chemical_formula_weight         971.83
_chemical_name_systematic
;
 [{N(2,6-iPr-C6H3)}2(CMe)2CH]GaP[As{N(2,6-iPr-C6H3)}2(CH2)2]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2024-12-12 deposited with the CCDC.	2025-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.573(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.3086(2)
_cell_length_b                   13.95910(10)
_cell_length_c                   20.6685(2)
_cell_measurement_reflns_used    68623
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.3900
_cell_measurement_theta_min      3.9110
_cell_volume                     5399.07(13)
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5035
_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  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            138165
_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         76.669
_diffrn_reflns_theta_min         3.951
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.930
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_description       block
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         11271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0256
_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)+(0.0357P)²+1.9391P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0658
_refine_ls_wR_factor_ref         0.0685
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10089
_reflns_number_total             11271
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc00295h3.cif
_cod_data_source_block           LS039
_cod_depositor_comments
'Adding full bibliography for 1574160--1574169.cif.'
_cod_original_cell_volume        5399.07(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1574160
_shelx_shelxl_version_number     2018/1
_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   0.699
_shelx_estimated_absorpt_t_max   0.748
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-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
P1 P 0.26819(2) 0.65418(3) 0.40674(2) 0.02765(8) Uani 1 1 d . . . . .
As1 As 0.20560(2) 0.74373(2) 0.45133(2) 0.02063(4) Uani 1 1 d . . . . .
N1 N 0.11605(6) 0.76034(8) 0.36791(6) 0.0236(2) Uani 1 1 d . . . . .
N2 N 0.22553(6) 0.86578(8) 0.42649(6) 0.0234(2) Uani 1 1 d . . . . .
Ga1 Ga 0.30330(2) 0.53662(2) 0.48523(2) 0.02141(5) Uani 1 1 d . . . . .
N3 N 0.33494(6) 0.41500(8) 0.46533(6) 0.0235(2) Uani 1 1 d . . . . .
N4 N 0.32929(6) 0.50941(8) 0.58624(6) 0.0258(2) Uani 1 1 d . . . . .
C1 C 0.11905(8) 0.82924(10) 0.31647(8) 0.0284(3) Uani 1 1 d . . . . .
H1A H 0.070574 0.852516 0.281575 0.034 Uiso 1 1 calc R U . . .
H1B H 0.140595 0.799881 0.288094 0.034 Uiso 1 1 calc R U . . .
C2 C 0.16512(8) 0.91051(10) 0.36394(8) 0.0288(3) Uani 1 1 d . . . . .
H2A H 0.181885 0.950863 0.335861 0.035 Uiso 1 1 calc R U . . .
H2B H 0.137799 0.951152 0.380943 0.035 Uiso 1 1 calc R U . . .
C3 C 0.06081(7) 0.69072(10) 0.34473(8) 0.0268(3) Uani 1 1 d . . . . .
C4 C 0.04716(9) 0.62417(12) 0.28858(8) 0.0336(3) Uani 1 1 d . . . . .
C5 C -0.01009(11) 0.56090(15) 0.26735(10) 0.0493(5) Uani 1 1 d . . . . .
H5 H -0.020260 0.516559 0.228708 0.059 Uiso 1 1 calc R U . . .
C6 C -0.05204(11) 0.56147(16) 0.30123(11) 0.0545(5) Uani 1 1 d . . . . .
H6 H -0.090567 0.517564 0.286268 0.065 Uiso 1 1 calc R U . . .
C7 C -0.03791(10) 0.62646(15) 0.35741(10) 0.0446(4) Uani 1 1 d . . . . .
H7 H -0.066915 0.626342 0.380830 0.053 Uiso 1 1 calc R U . . .
C8 C 0.01795(8) 0.69169(12) 0.38000(8) 0.0320(3) Uani 1 1 d . . . . .
C9 C 0.09077(9) 0.62036(13) 0.24821(9) 0.0363(3) Uani 1 1 d . . . . .
H9 H 0.132853 0.663609 0.274978 0.044 Uiso 1 1 calc R U . . .
C10 C 0.11980(12) 0.52014(14) 0.24725(12) 0.0529(5) Uani 1 1 d . . . . .
H10A H 0.152854 0.500262 0.297789 0.079 Uiso 1 1 calc R U . . .
H10B H 0.145058 0.521507 0.218185 0.079 Uiso 1 1 calc R U . . .
H10C H 0.080025 0.474616 0.225173 0.079 Uiso 1 1 calc R U . . .
C11 C 0.04729(11) 0.6598(2) 0.17018(10) 0.0588(6) Uani 1 1 d . . . . .
H11A H 0.006530 0.617478 0.141681 0.088 Uiso 1 1 calc R U . . .
H11B H 0.077529 0.663071 0.146446 0.088 Uiso 1 1 calc R U . . .
H11C H 0.029895 0.724058 0.172340 0.088 Uiso 1 1 calc R U . . .
C12 C 0.03048(9) 0.76510(13) 0.43911(9) 0.0364(4) Uani 1 1 d . . . . .
H12 H 0.083304 0.773560 0.469748 0.044 Uiso 1 1 calc R U . . .
C13 C 0.00119(12) 0.73533(18) 0.49086(12) 0.0573(6) Uani 1 1 d . . . . .
H13A H -0.051004 0.730545 0.462896 0.086 Uiso 1 1 calc R U . . .
H13B H 0.014568 0.783345 0.529853 0.086 Uiso 1 1 calc R U . . .
H13C H 0.021243 0.673036 0.512935 0.086 Uiso 1 1 calc R U . . .
C14 C -0.00077(11) 0.86138(16) 0.40413(13) 0.0545(5) Uani 1 1 d . . . . .
H14A H 0.019613 0.881222 0.372613 0.082 Uiso 1 1 calc R U . . .
H14B H 0.010709 0.909278 0.442863 0.082 Uiso 1 1 calc R U . . .
H14C H -0.052766 0.855688 0.374385 0.082 Uiso 1 1 calc R U . . .
C15 C 0.27486(7) 0.92870(9) 0.48165(8) 0.0244(3) Uani 1 1 d . . . . .
C16 C 0.33951(8) 0.94869(10) 0.48162(8) 0.0297(3) Uani 1 1 d . . . . .
C17 C 0.38857(9) 1.00919(13) 0.53588(10) 0.0397(4) Uani 1 1 d . . . . .
H17 H 0.432871 1.022281 0.537103 0.048 Uiso 1 1 calc R U . . .
C18 C 0.37391(10) 1.05038(14) 0.58784(10) 0.0465(4) Uani 1 1 d . . . . .
H18 H 0.408139 1.091022 0.624689 0.056 Uiso 1 1 calc R U . . .
C19 C 0.30956(10) 1.03254(13) 0.58629(10) 0.0422(4) Uani 1 1 d . . . . .
H19 H 0.299566 1.062306 0.621689 0.051 Uiso 1 1 calc R U . . .
C20 C 0.25887(8) 0.97169(11) 0.53381(9) 0.0311(3) Uani 1 1 d . . . . .
C21 C 0.35529(9) 0.90861(12) 0.42264(10) 0.0361(3) Uani 1 1 d . . . . .
H21 H 0.314546 0.865997 0.390237 0.043 Uiso 1 1 calc R U . . .
C22 C 0.42319(10) 0.84830(16) 0.45472(13) 0.0537(5) Uani 1 1 d . . . . .
H22A H 0.464054 0.887956 0.487606 0.081 Uiso 1 1 calc R U . . .
H22B H 0.430824 0.823594 0.414648 0.081 Uiso 1 1 calc R U . . .
H22C H 0.418343 0.794583 0.482544 0.081 Uiso 1 1 calc R U . . .
C23 C 0.35959(13) 0.98899(16) 0.37431(12) 0.0553(5) Uani 1 1 d . . . . .
H23A H 0.314996 1.025805 0.352720 0.083 Uiso 1 1 calc R U . . .
H23B H 0.366812 0.961102 0.334859 0.083 Uiso 1 1 calc R U . . .
H23C H 0.399694 1.031430 0.404484 0.083 Uiso 1 1 calc R U . . .
C24 C 0.18972(9) 0.95300(12) 0.53599(10) 0.0375(4) Uani 1 1 d . . . . .
H24 H 0.159403 0.910813 0.493192 0.045 Uiso 1 1 calc R U . . .
C25 C 0.20409(13) 0.89927(18) 0.60584(12) 0.0583(5) Uani 1 1 d . . . . .
H25A H 0.230930 0.840617 0.609679 0.087 Uiso 1 1 calc R U . . .
H25B H 0.158576 0.882623 0.603982 0.087 Uiso 1 1 calc R U . . .
H25C H 0.232004 0.939987 0.648810 0.087 Uiso 1 1 calc R U . . .
C26 C 0.14741(13) 1.04522(16) 0.52792(15) 0.0618(6) Uani 1 1 d . . . . .
H26A H 0.177043 1.090017 0.567287 0.093 Uiso 1 1 calc R U . . .
H26B H 0.104200 1.029956 0.531343 0.093 Uiso 1 1 calc R U . . .
H26C H 0.133954 1.074580 0.479976 0.093 Uiso 1 1 calc R U . . .
C27 C 0.37728(7) 0.35449(10) 0.51844(8) 0.0262(3) Uani 1 1 d . . . . .
C28 C 0.39712(8) 0.36816(10) 0.59275(8) 0.0287(3) Uani 1 1 d . . . . .
H28 H 0.432492 0.325585 0.626312 0.034 Uiso 1 1 calc R U . . .
C29 C 0.37189(8) 0.43590(11) 0.62400(8) 0.0287(3) Uani 1 1 d . . . . .
C30 C 0.40445(10) 0.26531(11) 0.49895(10) 0.0378(4) Uani 1 1 d . . . . .
H30A H 0.370998 0.212493 0.490079 0.057 Uiso 1 1 calc R U . . .
H30B H 0.451441 0.248498 0.539703 0.057 Uiso 1 1 calc R U . . .
H30C H 0.408594 0.276945 0.454380 0.057 Uiso 1 1 calc R U . . .
C31 C 0.39389(11) 0.42416(13) 0.70471(9) 0.0425(4) Uani 1 1 d . . . . .
H31A H 0.429220 0.473274 0.733305 0.064 Uiso 1 1 calc R U . . .
H31B H 0.414851 0.360495 0.721290 0.064 Uiso 1 1 calc R U . . .
H31C H 0.351875 0.431109 0.711906 0.064 Uiso 1 1 calc R U . . .
C32 C 0.30772(8) 0.38751(10) 0.38895(8) 0.0269(3) Uani 1 1 d . . . . .
C33 C 0.33973(9) 0.42478(11) 0.34897(8) 0.0324(3) Uani 1 1 d . . . . .
C34 C 0.31231(11) 0.39678(14) 0.27572(10) 0.0462(4) Uani 1 1 d . . . . .
H34 H 0.333653 0.420303 0.247685 0.055 Uiso 1 1 calc R U . . .
C35 C 0.25458(12) 0.33536(15) 0.24316(10) 0.0524(5) Uani 1 1 d . . . . .
H35 H 0.236521 0.317314 0.193062 0.063 Uiso 1 1 calc R U . . .
C36 C 0.22324(10) 0.30033(13) 0.28282(10) 0.0464(4) Uani 1 1 d . . . . .
H36 H 0.183344 0.258575 0.259586 0.056 Uiso 1 1 calc R U . . .
C37 C 0.24887(9) 0.32488(11) 0.35679(9) 0.0344(3) Uani 1 1 d . . . . .
C38 C 0.40456(9) 0.49063(12) 0.38359(9) 0.0366(3) Uani 1 1 d . . . . .
H38 H 0.408863 0.514783 0.431089 0.044 Uiso 1 1 calc R U . . .
C39 C 0.39681(11) 0.57757(14) 0.33553(12) 0.0511(5) Uani 1 1 d . . . . .
H39A H 0.396779 0.556541 0.290278 0.077 Uiso 1 1 calc R U . . .
H39B H 0.436874 0.621490 0.362519 0.077 Uiso 1 1 calc R U . . .
H39C H 0.351790 0.610499 0.322939 0.077 Uiso 1 1 calc R U . . .
C40 C 0.47297(11) 0.43621(17) 0.40153(14) 0.0611(6) Uani 1 1 d . . . . .
H40A H 0.480387 0.385572 0.437329 0.092 Uiso 1 1 calc R U . . .
H40B H 0.513589 0.480508 0.422389 0.092 Uiso 1 1 calc R U . . .
H40C H 0.468925 0.407567 0.356399 0.092 Uiso 1 1 calc R U . . .
C41 C 0.21347(10) 0.28234(13) 0.39888(11) 0.0445(4) Uani 1 1 d . . . . .
H41 H 0.242043 0.301759 0.451698 0.053 Uiso 1 1 calc R U . . .
C42 C 0.13757(12) 0.3191(2) 0.37048(15) 0.0697(7) Uani 1 1 d . . . . .
H42A H 0.138540 0.388684 0.377285 0.105 Uiso 1 1 calc R U . . .
H42B H 0.116112 0.288469 0.397876 0.105 Uiso 1 1 calc R U . . .
H42C H 0.109179 0.303887 0.317990 0.105 Uiso 1 1 calc R U . . .
C43 C 0.21297(15) 0.17187(16) 0.39532(16) 0.0735(7) Uani 1 1 d . . . . .
H43A H 0.180390 0.150971 0.344925 0.110 Uiso 1 1 calc R U . . .
H43B H 0.196885 0.145850 0.428955 0.110 Uiso 1 1 calc R U . . .
H43C H 0.261306 0.148664 0.409834 0.110 Uiso 1 1 calc R U . . .
C44 C 0.29713(9) 0.56700(11) 0.62098(8) 0.0317(3) Uani 1 1 d . . . . .
C45 C 0.33553(10) 0.64286(12) 0.66757(9) 0.0372(4) Uani 1 1 d . . . . .
C46 C 0.30349(13) 0.69072(15) 0.70378(11) 0.0530(5) Uani 1 1 d . . . . .
H46 H 0.328541 0.741186 0.737021 0.064 Uiso 1 1 calc R U . . .
C47 C 0.23610(14) 0.66583(18) 0.69202(13) 0.0630(6) Uani 1 1 d . . . . .
H47 H 0.215867 0.698328 0.718030 0.076 Uiso 1 1 calc R U . . .
C48 C 0.19808(13) 0.59456(17) 0.64309(14) 0.0594(6) Uani 1 1 d . . . . .
H48 H 0.151219 0.579788 0.634578 0.071 Uiso 1 1 calc R U . . .
C49 C 0.22710(10) 0.54340(13) 0.60561(11) 0.0434(4) Uani 1 1 d . . . . .
C50 C 0.40777(9) 0.67324(13) 0.67804(9) 0.0411(4) Uani 1 1 d . . . . .
H50 H 0.425987 0.621299 0.658073 0.049 Uiso 1 1 calc R U . . .
C51 C 0.40213(12) 0.76445(17) 0.63550(13) 0.0599(6) Uani 1 1 d . . . . .
H51A H 0.368700 0.754378 0.583154 0.090 Uiso 1 1 calc R U . . .
H51B H 0.449289 0.781104 0.641479 0.090 Uiso 1 1 calc R U . . .
H51C H 0.384752 0.816702 0.654411 0.090 Uiso 1 1 calc R U . . .
C52 C 0.46212(12) 0.68725(18) 0.75957(11) 0.0628(6) Uani 1 1 d . . . . .
H52A H 0.450477 0.745669 0.777919 0.094 Uiso 1 1 calc R U . . .
H52B H 0.510205 0.692962 0.764901 0.094 Uiso 1 1 calc R U . . .
H52C H 0.460406 0.632058 0.787993 0.094 Uiso 1 1 calc R U . . .
C53 C 0.18494(11) 0.46404(15) 0.55162(13) 0.0531(5) Uani 1 1 d . . . . .
H53 H 0.203762 0.458893 0.515747 0.064 Uiso 1 1 calc R U . . .
C54 C 0.10549(12) 0.48515(19) 0.50706(15) 0.0680(7) Uani 1 1 d . . . . .
H54A H 0.084512 0.488203 0.540114 0.102 Uiso 1 1 calc R U . . .
H54B H 0.082167 0.434216 0.470685 0.102 Uiso 1 1 calc R U . . .
H54C H 0.098551 0.546655 0.481652 0.102 Uiso 1 1 calc R U . . .
C55 C 0.19825(12) 0.36722(16) 0.59080(18) 0.0761(8) Uani 1 1 d . . . . .
H55A H 0.247697 0.347183 0.607404 0.114 Uiso 1 1 calc R U . . .
H55B H 0.165512 0.319338 0.556658 0.114 Uiso 1 1 calc R U . . .
H55C H 0.190050 0.373154 0.633415 0.114 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 '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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ga1 P1 As1 99.703(15) . . ?
N1 As1 N2 84.30(5) . . ?
N1 As1 P1 103.12(4) . . ?
N2 As1 P1 97.57(4) . . ?
C3 N1 C1 121.57(11) . . ?
C3 N1 As1 122.65(9) . . ?
C1 N1 As1 111.82(9) . . ?
C15 N2 C2 116.49(11) . . ?
C15 N2 As1 121.01(9) . . ?
C2 N2 As1 114.21(9) . . ?
N4 Ga1 N3 96.22(5) . . ?
N4 Ga1 P1 140.94(4) . . ?
N3 Ga1 P1 122.17(4) . . ?
C27 N3 C32 119.26(12) . . ?
C27 N3 Ga1 123.03(10) . . ?
C32 N3 Ga1 117.63(9) . . ?
C29 N4 C44 118.91(12) . . ?
C29 N4 Ga1 122.98(10) . . ?
C44 N4 Ga1 117.96(9) . . ?
N1 C1 C2 105.23(11) . . ?
N1 C1 H1A 110.7 . . ?
C2 C1 H1A 110.7 . . ?
N1 C1 H1B 110.7 . . ?
C2 C1 H1B 110.7 . . ?
H1A C1 H1B 108.8 . . ?
N2 C2 C1 106.12(11) . . ?
N2 C2 H2A 110.5 . . ?
C1 C2 H2A 110.5 . . ?
N2 C2 H2B 110.5 . . ?
C1 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
C4 C3 C8 120.17(13) . . ?
C4 C3 N1 122.79(13) . . ?
C8 C3 N1 117.03(13) . . ?
C5 C4 C3 118.86(15) . . ?
C5 C4 C9 118.55(15) . . ?
C3 C4 C9 122.57(14) . . ?
C6 C5 C4 121.32(17) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 119.76(16) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 121.15(16) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C3 118.73(15) . . ?
C7 C8 C12 120.37(15) . . ?
C3 C8 C12 120.85(13) . . ?
C4 C9 C11 110.25(15) . . ?
C4 C9 C10 113.31(15) . . ?
C11 C9 C10 111.08(16) . . ?
C4 C9 H9 107.3 . . ?
C11 C9 H9 107.3 . . ?
C10 C9 H9 107.3 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 C14 110.23(15) . . ?
C8 C12 C13 113.92(15) . . ?
C14 C12 C13 109.86(17) . . ?
C8 C12 H12 107.5 . . ?
C14 C12 H12 107.5 . . ?
C13 C12 H12 107.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 120.71(13) . . ?
C16 C15 N2 118.04(13) . . ?
C20 C15 N2 121.24(13) . . ?
C17 C16 C15 118.56(15) . . ?
C17 C16 C21 120.03(14) . . ?
C15 C16 C21 121.38(13) . . ?
C18 C17 C16 121.14(16) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C17 119.97(16) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 121.33(17) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C19 C20 C15 118.25(15) . . ?
C19 C20 C24 118.91(15) . . ?
C15 C20 C24 122.83(14) . . ?
C16 C21 C22 112.51(15) . . ?
C16 C21 C23 111.01(15) . . ?
C22 C21 C23 110.33(15) . . ?
C16 C21 H21 107.6 . . ?
C22 C21 H21 107.6 . . ?
C23 C21 H21 107.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 C25 110.80(15) . . ?
C20 C24 C26 112.38(15) . . ?
C25 C24 C26 110.96(17) . . ?
C20 C24 H24 107.5 . . ?
C25 C24 H24 107.5 . . ?
C26 C24 H24 107.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C28 123.17(13) . . ?
N3 C27 C30 119.83(13) . . ?
C28 C27 C30 116.99(13) . . ?
C29 C28 C27 128.51(13) . . ?
C29 C28 H28 115.7 . . ?
C27 C28 H28 115.7 . . ?
N4 C29 C28 123.58(13) . . ?
N4 C29 C31 119.38(14) . . ?
C28 C29 C31 117.05(13) . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 121.86(14) . . ?
C33 C32 N3 119.38(13) . . ?
C37 C32 N3 118.76(13) . . ?
C34 C33 C32 117.90(16) . . ?
C34 C33 C38 119.65(15) . . ?
C32 C33 C38 122.40(14) . . ?
C35 C34 C33 121.10(18) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C36 C35 C34 120.31(17) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 121.26(17) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C36 C37 C32 117.56(16) . . ?
C36 C37 C41 119.29(15) . . ?
C32 C37 C41 123.13(15) . . ?
C33 C38 C40 111.14(15) . . ?
C33 C38 C39 112.49(15) . . ?
C40 C38 C39 110.36(15) . . ?
C33 C38 H38 107.5 . . ?
C40 C38 H38 107.5 . . ?
C39 C38 H38 107.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 C42 112.00(16) . . ?
C37 C41 C43 110.94(19) . . ?
C42 C41 C43 109.68(18) . . ?
C37 C41 H41 108.0 . . ?
C42 C41 H41 108.0 . . ?
C43 C41 H41 108.0 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C49 122.64(16) . . ?
C45 C44 N4 120.01(14) . . ?
C49 C44 N4 117.35(15) . . ?
C46 C45 C44 116.99(18) . . ?
C46 C45 C50 120.92(17) . . ?
C44 C45 C50 122.08(15) . . ?
C47 C46 C45 121.2(2) . . ?
C47 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C48 C47 C46 120.63(19) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C49 121.1(2) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 H48 119.4 . . ?
C48 C49 C44 117.25(19) . . ?
C48 C49 C53 121.04(18) . . ?
C44 C49 C53 121.70(16) . . ?
C45 C50 C51 111.08(15) . . ?
C45 C50 C52 112.07(17) . . ?
C51 C50 C52 109.77(17) . . ?
C45 C50 H50 107.9 . . ?
C51 C50 H50 107.9 . . ?
C52 C50 H50 107.9 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C49 113.49(19) . . ?
C54 C53 C55 111.25(16) . . ?
C49 C53 C55 111.1(2) . . ?
C54 C53 H53 106.9 . . ?
C49 C53 H53 106.9 . . ?
C55 C53 H53 106.9 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 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
P1 Ga1 2.1734(4) . ?
P1 As1 2.3166(4) . ?
As1 N1 1.8764(11) . ?
As1 N2 1.8855(11) . ?
N1 C3 1.4213(18) . ?
N1 C1 1.4576(17) . ?
N2 C15 1.4247(18) . ?
N2 C2 1.4581(17) . ?
Ga1 N4 1.9245(12) . ?
Ga1 N3 1.9419(11) . ?
N3 C27 1.3361(18) . ?
N3 C32 1.4490(18) . ?
N4 C29 1.3448(18) . ?
N4 C44 1.4499(19) . ?
C1 C2 1.514(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.404(2) . ?
C3 C8 1.415(2) . ?
C4 C5 1.396(2) . ?
C4 C9 1.518(2) . ?
C5 C6 1.374(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(2) . ?
C7 H7 0.9500 . ?
C8 C12 1.517(2) . ?
C9 C11 1.527(2) . ?
C9 C10 1.534(3) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C14 1.520(3) . ?
C12 C13 1.531(2) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.406(2) . ?
C15 C20 1.410(2) . ?
C16 C17 1.394(2) . ?
C16 C21 1.518(2) . ?
C17 C18 1.379(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(2) . ?
C19 H19 0.9500 . ?
C20 C24 1.518(2) . ?
C21 C22 1.525(2) . ?
C21 C23 1.534(2) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.522(3) . ?
C24 C26 1.534(3) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.397(2) . ?
C27 C30 1.507(2) . ?
C28 C29 1.390(2) . ?
C28 H28 0.9500 . ?
C29 C31 1.510(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.399(2) . ?
C32 C37 1.407(2) . ?
C33 C34 1.393(2) . ?
C33 C38 1.523(2) . ?
C34 C35 1.382(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.372(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.398(2) . ?
C36 H36 0.9500 . ?
C37 C41 1.519(2) . ?
C38 C40 1.524(3) . ?
C38 C39 1.526(2) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.522(3) . ?
C41 C43 1.544(3) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.402(2) . ?
C44 C49 1.408(2) . ?
C45 C46 1.401(2) . ?
C45 C50 1.509(3) . ?
C46 C47 1.381(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.373(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.397(3) . ?
C48 H48 0.9500 . ?
C49 C53 1.523(3) . ?
C50 C51 1.519(3) . ?
C50 C52 1.534(2) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.520(3) . ?
C53 C55 1.531(3) . ?
C53 H53 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
