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#$Date: 2025-07-06 17:09:40 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300587 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/41/1574167.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_1574167
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         'C62 H85 As Ga N4 O P, 4(C6 H6)'
_chemical_formula_sum            'C86 H109 As Ga N4 O P'
_chemical_formula_weight         1390.38
_chemical_name_systematic
;
 [(NDipp)2(CMe)2CH]Ga(OCHPh)PAs[{N(2,6-iPr-C6H3)}2(CH2)2]*4C6H6
;
_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                 106.0360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.64610(10)
_cell_length_b                   16.59720(10)
_cell_length_c                   22.51850(10)
_cell_measurement_reflns_used    89240
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      76.1070
_cell_measurement_theta_min      3.3190
_cell_volume                     7775.30(8)
_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 10.4102
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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  0.0449
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            215120
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.187
_diffrn_reflns_theta_min         3.356
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.500
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82537
_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            colourless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_description       plate
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.059
_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     708
_refine_ls_number_reflns         16224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0442
_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)+(0.0536P)²+8.2247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1196
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14053
_reflns_number_total             16224
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc00295h3.cif
_cod_data_source_block           LS075_1
_cod_depositor_comments
'Adding full bibliography for 1574160--1574169.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1574167
_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   0.696
_shelx_estimated_absorpt_t_max   0.864
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 0.33421(2) 0.16375(3) 0.24710(2) 0.02668(11) Uani 1 1 d . . . . .
Ga1 Ga 0.42379(2) 0.09270(2) 0.23539(2) 0.02494(7) Uani 1 1 d . . . . .
As1 As 0.23818(2) 0.18487(2) 0.16613(2) 0.03474(7) Uani 1 1 d . . . . .
N1 N 0.19091(8) 0.23821(13) 0.21168(9) 0.0376(4) Uani 1 1 d . . . . .
N2 N 0.19394(9) 0.09261(14) 0.17781(10) 0.0447(5) Uani 1 1 d . . . . .
N3 N 0.46512(8) 0.03482(10) 0.31229(8) 0.0283(3) Uani 1 1 d . . . . .
N4 N 0.45869(8) 0.02601(10) 0.18216(7) 0.0273(3) Uani 1 1 d . . . . .
O1 O 0.45015(6) 0.19919(9) 0.23274(7) 0.0295(3) Uani 1 1 d . . . . .
C1 C 0.16696(11) 0.18170(16) 0.24998(11) 0.0416(5) Uani 1 1 d . . . . .
H1A H 0.130983 0.205825 0.263050 0.050 Uiso 1 1 calc R U . . .
H1B H 0.201558 0.166813 0.287283 0.050 Uiso 1 1 calc R U . . .
C2 C 0.14432(12) 0.10845(19) 0.20960(13) 0.0503(7) Uani 1 1 d . . . . .
H2A H 0.139512 0.061558 0.235138 0.060 Uiso 1 1 calc R U . . .
H2B H 0.102394 0.119306 0.179275 0.060 Uiso 1 1 calc R U . . .
C3 C 0.19388(10) 0.32273(16) 0.22371(11) 0.0382(5) Uani 1 1 d . . . . .
C4 C 0.22795(10) 0.35549(15) 0.28123(11) 0.0371(5) Uani 1 1 d . . . . .
C5 C 0.22646(14) 0.43857(17) 0.28892(15) 0.0528(6) Uani 1 1 d . . . . .
H5 H 0.248103 0.461349 0.327804 0.063 Uiso 1 1 calc R U . . .
C6 C 0.19453(16) 0.4886(2) 0.24176(19) 0.0696(9) Uani 1 1 d . . . . .
H6 H 0.195309 0.545235 0.247803 0.084 Uiso 1 1 calc R U . . .
C7 C 0.16137(16) 0.4561(2) 0.18565(16) 0.0659(9) Uani 1 1 d . . . . .
H7 H 0.139196 0.490955 0.153275 0.079 Uiso 1 1 calc R U . . .
C8 C 0.15978(13) 0.3741(2) 0.17566(13) 0.0535(7) Uani 1 1 d . . . . .
C9 C 0.26492(10) 0.30400(15) 0.33508(10) 0.0369(5) Uani 1 1 d . . . . .
H9 H 0.268930 0.248697 0.318919 0.044 Uiso 1 1 calc R U . . .
C10 C 0.33291(12) 0.33636(19) 0.36384(13) 0.0508(7) Uani 1 1 d . . . . .
H10A H 0.354610 0.344139 0.331401 0.076 Uiso 1 1 calc R U . . .
H10B H 0.357206 0.297667 0.394313 0.076 Uiso 1 1 calc R U . . .
H10C H 0.330413 0.387960 0.384202 0.076 Uiso 1 1 calc R U . . .
C11 C 0.22872(13) 0.29678(18) 0.38448(12) 0.0480(6) Uani 1 1 d . . . . .
H11A H 0.224198 0.350294 0.401190 0.072 Uiso 1 1 calc R U . . .
H11B H 0.252795 0.261633 0.417859 0.072 Uiso 1 1 calc R U . . .
H11C H 0.186029 0.273797 0.365990 0.072 Uiso 1 1 calc R U . . .
C12 C 0.11852(16) 0.3396(3) 0.11533(14) 0.0815(13) Uani 1 1 d . . . . .
H12 H 0.141960 0.292560 0.104211 0.098 Uiso 1 1 calc R U . . .
C13 C 0.1050(3) 0.3998(4) 0.06101(19) 0.138(3) Uani 1 1 d . . . . .
H13A H 0.086653 0.370963 0.022147 0.207 Uiso 1 1 calc R U . . .
H13B H 0.145295 0.425766 0.059716 0.207 Uiso 1 1 calc R U . . .
H13C H 0.074595 0.440798 0.066664 0.207 Uiso 1 1 calc R U . . .
C14 C 0.05614(16) 0.3088(3) 0.12470(19) 0.0994(17) Uani 1 1 d . . . . .
H14A H 0.065480 0.271165 0.159617 0.149 Uiso 1 1 calc R U . . .
H14B H 0.031531 0.280942 0.087239 0.149 Uiso 1 1 calc R U . . .
H14C H 0.031004 0.354168 0.133332 0.149 Uiso 1 1 calc R U . . .
C15 C 0.18004(12) 0.0298(2) 0.13234(13) 0.0533(8) Uani 1 1 d . . . . .
C16 C 0.20777(14) -0.0461(2) 0.14978(15) 0.0599(8) Uani 1 1 d . . . . .
C17 C 0.19360(18) -0.1086(2) 0.10630(19) 0.0770(12) Uani 1 1 d . . . . .
H17 H 0.211856 -0.160413 0.117375 0.092 Uiso 1 1 calc R U . . .
C18 C 0.15362(19) -0.0963(3) 0.0478(2) 0.0907(16) Uani 1 1 d . . . . .
H18 H 0.144618 -0.139297 0.018807 0.109 Uiso 1 1 calc R U . . .
C19 C 0.12713(15) -0.0226(3) 0.03149(17) 0.0836(14) Uani 1 1 d . . . . .
H19 H 0.099526 -0.015509 -0.009035 0.100 Uiso 1 1 calc R U . . .
C20 C 0.13874(12) 0.0437(2) 0.07203(14) 0.0645(10) Uani 1 1 d . . . . .
C21 C 0.25041(15) -0.06185(19) 0.21449(15) 0.0594(8) Uani 1 1 d . . . . .
H21 H 0.260164 -0.008514 0.235662 0.071 Uiso 1 1 calc R U . . .
C22 C 0.31425(18) -0.1004(2) 0.21489(18) 0.0685(9) Uani 1 1 d . . . . .
H22A H 0.306358 -0.151990 0.192894 0.103 Uiso 1 1 calc R U . . .
H22B H 0.339644 -0.109590 0.257664 0.103 Uiso 1 1 calc R U . . .
H22C H 0.337894 -0.064540 0.194387 0.103 Uiso 1 1 calc R U . . .
C23 C 0.2149(2) -0.1121(3) 0.2512(2) 0.0942(14) Uani 1 1 d . . . . .
H23A H 0.173908 -0.086136 0.249962 0.141 Uiso 1 1 calc R U . . .
H23B H 0.241170 -0.116402 0.294119 0.141 Uiso 1 1 calc R U . . .
H23C H 0.206779 -0.166039 0.233000 0.141 Uiso 1 1 calc R U . . .
C24 C 0.10811(13) 0.1236(3) 0.05050(14) 0.0684(10) Uani 1 1 d . . . . .
H24 H 0.119188 0.160945 0.086776 0.082 Uiso 1 1 calc R U . . .
C25 C 0.13456(16) 0.1610(3) 0.00021(15) 0.0846(13) Uani 1 1 d . . . . .
H25A H 0.181303 0.166851 0.015857 0.127 Uiso 1 1 calc R U . . .
H25B H 0.115019 0.214105 -0.011101 0.127 Uiso 1 1 calc R U . . .
H25C H 0.124242 0.126002 -0.036243 0.127 Uiso 1 1 calc R U . . .
C26 C 0.03417(14) 0.1185(3) 0.02775(17) 0.0871(14) Uani 1 1 d . . . . .
H26A H 0.021665 0.080618 -0.006914 0.131 Uiso 1 1 calc R U . . .
H26B H 0.016493 0.171857 0.014195 0.131 Uiso 1 1 calc R U . . .
H26C H 0.017382 0.099633 0.061508 0.131 Uiso 1 1 calc R U . . .
C27 C 0.49082(10) -0.03792(13) 0.31268(10) 0.0306(4) Uani 1 1 d . . . . .
C28 C 0.49264(10) -0.07932(12) 0.25857(10) 0.0306(4) Uani 1 1 d . . . . .
H28 H 0.502110 -0.135243 0.263089 0.037 Uiso 1 1 calc R U . . .
C29 C 0.48223(9) -0.04811(13) 0.19945(9) 0.0288(4) Uani 1 1 d . . . . .
C30 C 0.52327(13) -0.07913(14) 0.37267(10) 0.0407(5) Uani 1 1 d . . . . .
H30A H 0.570005 -0.074620 0.380708 0.061 Uiso 1 1 calc R U . . .
H30B H 0.511017 -0.136136 0.370047 0.061 Uiso 1 1 calc R U . . .
H30C H 0.509951 -0.053485 0.406352 0.061 Uiso 1 1 calc R U . . .
C31 C 0.50060(11) -0.10081(14) 0.15231(10) 0.0361(5) Uani 1 1 d . . . . .
H31A H 0.462585 -0.110937 0.117622 0.054 Uiso 1 1 calc R U . . .
H31B H 0.517641 -0.152130 0.171506 0.054 Uiso 1 1 calc R U . . .
H31C H 0.533482 -0.073537 0.137230 0.054 Uiso 1 1 calc R U . . .
C32 C 0.46975(11) 0.07705(13) 0.36987(9) 0.0315(4) Uani 1 1 d . . . . .
C33 C 0.41915(12) 0.07098(14) 0.39741(10) 0.0368(5) Uani 1 1 d . . . . .
C34 C 0.42421(14) 0.11504(16) 0.45131(11) 0.0453(6) Uani 1 1 d . . . . .
H34 H 0.391079 0.110999 0.471391 0.054 Uiso 1 1 calc R U . . .
C35 C 0.47613(15) 0.16420(17) 0.47604(11) 0.0505(7) Uani 1 1 d . . . . .
H35 H 0.477886 0.194798 0.512125 0.061 Uiso 1 1 calc R U . . .
C36 C 0.52550(14) 0.16918(15) 0.44867(11) 0.0466(6) Uani 1 1 d . . . . .
H36 H 0.561202 0.203111 0.466302 0.056 Uiso 1 1 calc R U . . .
C37 C 0.52406(12) 0.12507(14) 0.39523(10) 0.0374(5) Uani 1 1 d . . . . .
C38 C 0.36114(12) 0.01689(15) 0.37206(11) 0.0414(5) Uani 1 1 d . . . . .
H38 H 0.356063 0.009478 0.326894 0.050 Uiso 1 1 calc R U . . .
C39 C 0.29879(14) 0.05353(19) 0.37906(14) 0.0541(7) Uani 1 1 d . . . . .
H39A H 0.298528 0.050833 0.422468 0.081 Uiso 1 1 calc R U . . .
H39B H 0.262047 0.023363 0.353580 0.081 Uiso 1 1 calc R U . . .
H39C H 0.295789 0.109912 0.365633 0.081 Uiso 1 1 calc R U . . .
C40 C 0.37127(18) -0.06657(19) 0.40222(17) 0.0666(9) Uani 1 1 d . . . . .
H40A H 0.407028 -0.093683 0.391630 0.100 Uiso 1 1 calc R U . . .
H40B H 0.332040 -0.098636 0.387139 0.100 Uiso 1 1 calc R U . . .
H40C H 0.381226 -0.060792 0.447186 0.100 Uiso 1 1 calc R U . . .
C41 C 0.58170(12) 0.12693(16) 0.36946(12) 0.0444(5) Uani 1 1 d . . . . .
H41 H 0.571766 0.092226 0.331697 0.053 Uiso 1 1 calc R U . . .
C42 C 0.59668(15) 0.21119(18) 0.35084(14) 0.0551(7) Uani 1 1 d . . . . .
H42A H 0.559574 0.232132 0.319068 0.083 Uiso 1 1 calc R U . . .
H42B H 0.634121 0.209119 0.334416 0.083 Uiso 1 1 calc R U . . .
H42C H 0.606002 0.246632 0.387044 0.083 Uiso 1 1 calc R U . . .
C43 C 0.64144(15) 0.09134(19) 0.41670(16) 0.0613(8) Uani 1 1 d . . . . .
H43A H 0.655170 0.127716 0.452198 0.092 Uiso 1 1 calc R U . . .
H43B H 0.676375 0.085132 0.397152 0.092 Uiso 1 1 calc R U . . .
H43C H 0.630610 0.038630 0.430696 0.092 Uiso 1 1 calc R U . . .
C44 C 0.46485(10) 0.05818(13) 0.12418(9) 0.0295(4) Uani 1 1 d . . . . .
C45 C 0.41805(11) 0.04062(15) 0.06871(10) 0.0355(5) Uani 1 1 d . . . . .
C46 C 0.42688(13) 0.07173(17) 0.01399(11) 0.0441(6) Uani 1 1 d . . . . .
H46 H 0.395967 0.060321 -0.024111 0.053 Uiso 1 1 calc R U . . .
C47 C 0.47928(14) 0.11845(18) 0.01408(11) 0.0486(6) Uani 1 1 d . . . . .
H47 H 0.484402 0.138822 -0.023700 0.058 Uiso 1 1 calc R U . . .
C48 C 0.52447(12) 0.13576(16) 0.06906(11) 0.0425(5) Uani 1 1 d . . . . .
H48 H 0.560399 0.168408 0.068653 0.051 Uiso 1 1 calc R U . . .
C49 C 0.51852(10) 0.10640(14) 0.12514(10) 0.0332(4) Uani 1 1 d . . . . .
C50 C 0.35769(11) -0.00697(17) 0.06604(11) 0.0428(5) Uani 1 1 d . . . . .
H50 H 0.362435 -0.031002 0.107787 0.051 Uiso 1 1 calc R U . . .
C51 C 0.29952(13) 0.0490(2) 0.05159(14) 0.0563(7) Uani 1 1 d . . . . .
H51A H 0.305339 0.089802 0.084112 0.085 Uiso 1 1 calc R U . . .
H51B H 0.260668 0.017558 0.049618 0.085 Uiso 1 1 calc R U . . .
H51C H 0.295181 0.075491 0.011763 0.085 Uiso 1 1 calc R U . . .
C52 C 0.34595(14) -0.0761(2) 0.01877(14) 0.0595(8) Uani 1 1 d . . . . .
H52A H 0.336661 -0.053717 -0.023046 0.089 Uiso 1 1 calc R U . . .
H52B H 0.309340 -0.108475 0.022469 0.089 Uiso 1 1 calc R U . . .
H52C H 0.384370 -0.110124 0.026763 0.089 Uiso 1 1 calc R U . . .
C53 C 0.57023(10) 0.12593(15) 0.18462(11) 0.0371(5) Uani 1 1 d . . . . .
H53 H 0.550390 0.119574 0.219533 0.045 Uiso 1 1 calc R U . . .
C54 C 0.59447(16) 0.21196(18) 0.18648(15) 0.0582(7) Uani 1 1 d . . . . .
H54A H 0.615774 0.219683 0.153736 0.087 Uiso 1 1 calc R U . . .
H54B H 0.625142 0.222454 0.226733 0.087 Uiso 1 1 calc R U . . .
H54C H 0.558150 0.249286 0.180152 0.087 Uiso 1 1 calc R U . . .
C55 C 0.62605(14) 0.0668(2) 0.19562(17) 0.0675(9) Uani 1 1 d . . . . .
H55A H 0.610502 0.012187 0.199853 0.101 Uiso 1 1 calc R U . . .
H55B H 0.658967 0.081545 0.233521 0.101 Uiso 1 1 calc R U . . .
H55C H 0.644592 0.068472 0.160556 0.101 Uiso 1 1 calc R U . . .
C56 C 0.39230(9) 0.24213(12) 0.22905(9) 0.0279(4) Uani 1 1 d . . . . .
H56 H 0.401398 0.283976 0.262288 0.034 Uiso 1 1 calc R U . . .
C57 C 0.36401(9) 0.28326(13) 0.16786(10) 0.0302(4) Uani 1 1 d . . . . .
C58 C 0.37189(10) 0.25118(14) 0.11331(10) 0.0339(4) Uani 1 1 d . . . . .
H58 H 0.398959 0.205745 0.114797 0.041 Uiso 1 1 calc R U . . .
C59 C 0.34038(12) 0.28525(17) 0.05672(11) 0.0440(6) Uani 1 1 d . . . . .
H59 H 0.345679 0.262709 0.019661 0.053 Uiso 1 1 calc R U . . .
C60 C 0.30138(12) 0.3517(2) 0.05410(13) 0.0533(7) Uani 1 1 d . . . . .
H60 H 0.279494 0.374483 0.015272 0.064 Uiso 1 1 calc R U . . .
C61 C 0.29420(12) 0.38528(18) 0.10815(13) 0.0501(7) Uani 1 1 d . . . . .
H61 H 0.267699 0.431331 0.106424 0.060 Uiso 1 1 calc R U . . .
C62 C 0.32586(11) 0.35144(15) 0.16502(12) 0.0391(5) Uani 1 1 d . . . . .
H62 H 0.321392 0.375016 0.202055 0.047 Uiso 1 1 calc R U . . .
C1R C 0.06938(8) 0.46055(10) 0.32492(7) 0.0713(17) Uiso 0.558(5) 1 d G . P A 1
H1R H 0.103331 0.495414 0.322289 0.086 Uiso 0.558(5) 1 calc R U P A 1
C2R C 0.06555(7) 0.38385(10) 0.30060(7) 0.0601(14) Uiso 0.558(5) 1 d G . P A 1
H2R H 0.096873 0.365881 0.281214 0.072 Uiso 0.558(5) 1 calc R U P A 1
C3R C 0.01626(7) 0.33323(10) 0.30441(7) 0.078(2) Uiso 0.558(5) 1 d G . P A 1
H3R H 0.013622 0.280400 0.287661 0.094 Uiso 0.558(5) 1 calc R U P A 1
C4R C -0.02922(8) 0.35932(11) 0.33255(8) 0.089(2) Uiso 0.558(5) 1 d G . P A 1
H4R H -0.063174 0.324460 0.335181 0.106 Uiso 0.558(5) 1 calc R U P A 1
C5R C -0.02539(8) 0.43603(12) 0.35687(8) 0.0677(16) Uiso 0.558(5) 1 d G . P A 1
H5R H -0.056715 0.453995 0.376255 0.081 Uiso 0.558(5) 1 calc R U P A 1
C6R C 0.02390(9) 0.48664(11) 0.35306(8) 0.0691(17) Uiso 0.558(5) 1 d G . P A 1
H6R H 0.026537 0.539473 0.369810 0.083 Uiso 0.558(5) 1 calc R U P A 1
C1RA C 0.05795(8) 0.42453(10) 0.32814(7) 0.0637(19) Uiso 0.442(5) 1 d G . P A 2
H1RA H 0.093957 0.459490 0.340793 0.076 Uiso 0.442(5) 1 calc R U P A 2
C2RA C 0.05728(7) 0.36487(9) 0.28587(7) 0.0589(18) Uiso 0.442(5) 1 d G . P A 2
H2RA H 0.092817 0.358472 0.269236 0.071 Uiso 0.442(5) 1 calc R U P A 2
C3RA C 0.00533(7) 0.31442(10) 0.26761(7) 0.070(2) Uiso 0.442(5) 1 d G . P A 2
H3RA H 0.004864 0.273074 0.238317 0.084 Uiso 0.442(5) 1 calc R U P A 2
C4RA C -0.04595(7) 0.32365(11) 0.29161(7) 0.078(2) Uiso 0.442(5) 1 d G . P A 2
H4RA H -0.081953 0.288691 0.278955 0.094 Uiso 0.442(5) 1 calc R U P A 2
C5RA C -0.04528(8) 0.38332(11) 0.33388(8) 0.075(2) Uiso 0.442(5) 1 d G . P A 2
H5RA H -0.080814 0.389709 0.350511 0.090 Uiso 0.442(5) 1 calc R U P A 2
C6RA C 0.00668(8) 0.43376(11) 0.35214(8) 0.086(3) Uiso 0.442(5) 1 d G . P A 2
H6RA H 0.007142 0.475105 0.381435 0.103 Uiso 0.442(5) 1 calc R U P A 2
C1S C 0.13340(9) 0.10185(10) 0.40994(8) 0.0674(17) Uiso 0.597(7) 1 d G . P B 1
H1S H 0.159313 0.136674 0.440217 0.081 Uiso 0.597(7) 1 calc R U P B 1
C2S C 0.14525(10) 0.02006(11) 0.41277(8) 0.0791(19) Uiso 0.597(7) 1 d G . P B 1
H2S H 0.179330 -0.001434 0.445009 0.095 Uiso 0.597(7) 1 calc R U P B 1
C3S C 0.10761(10) -0.03053(10) 0.36879(8) 0.089(2) Uiso 0.597(7) 1 d G . P B 1
H3S H 0.115768 -0.086843 0.370748 0.107 Uiso 0.597(7) 1 calc R U P B 1
C4S C 0.05811(9) 0.00068(10) 0.32197(8) 0.0729(17) Uiso 0.597(7) 1 d G . P B 1
H4S H 0.032192 -0.034144 0.291691 0.087 Uiso 0.597(7) 1 calc R U P B 1
C5S C 0.04625(8) 0.08247(9) 0.31913(7) 0.086(2) Uiso 0.597(7) 1 d G . P B 1
H5S H 0.012174 0.103963 0.286898 0.103 Uiso 0.597(7) 1 calc R U P B 1
C6S C 0.08390(8) 0.13306(9) 0.36311(7) 0.0719(18) Uiso 0.597(7) 1 d G . P B 1
H6S H 0.075734 0.189374 0.361159 0.086 Uiso 0.597(7) 1 calc R U P B 1
C1SA C 0.08604(9) 0.13302(10) 0.38252(7) 0.104(4) Uiso 0.403(7) 1 d G . P B 2
H1SA H 0.088440 0.186994 0.397029 0.125 Uiso 0.403(7) 1 calc R U P B 2
C2SA C 0.13863(9) 0.08088(10) 0.40401(8) 0.076(3) Uiso 0.403(7) 1 d G . P B 2
H2SA H 0.176587 0.099602 0.433053 0.092 Uiso 0.403(7) 1 calc R U P B 2
C3SA C 0.13507(10) 0.00105(10) 0.38254(8) 0.101(4) Uiso 0.403(7) 1 d G . P B 2
H3SA H 0.170625 -0.034200 0.397067 0.121 Uiso 0.403(7) 1 calc R U P B 2
C4SA C 0.07892(10) -0.02664(10) 0.33958(8) 0.077(3) Uiso 0.403(7) 1 d G . P B 2
H4SA H 0.076518 -0.080615 0.325065 0.092 Uiso 0.403(7) 1 calc R U P B 2
C5SA C 0.02633(9) 0.02550(10) 0.31809(8) 0.102(4) Uiso 0.403(7) 1 d G . P B 2
H5SA H -0.011629 0.006775 0.289041 0.123 Uiso 0.403(7) 1 calc R U P B 2
C6SA C 0.02988(8) 0.10533(10) 0.33956(8) 0.100(4) Uiso 0.403(7) 1 d G . P B 2
H6SA H -0.005671 0.140577 0.325027 0.119 Uiso 0.403(7) 1 calc R U P B 2
C1T C 0.14569(13) 0.67603(12) 0.13923(10) 0.112(4) Uiso 0.573(5) 1 d G . P C 1
H1T H 0.161553 0.704075 0.177170 0.134 Uiso 0.573(5) 1 calc R U P C 1
C2T C 0.18846(14) 0.64886(12) 0.10669(11) 0.098(2) Uiso 0.573(5) 1 d G . P C 1
H2T H 0.233257 0.658528 0.122615 0.117 Uiso 0.573(5) 1 calc R U P C 1
C3T C 0.16501(14) 0.60739(12) 0.05060(10) 0.110(3) Uiso 0.573(5) 1 d G . P C 1
H3T H 0.193942 0.589016 0.028584 0.132 Uiso 0.573(5) 1 calc R U P C 1
C4T C 0.09879(13) 0.59310(12) 0.02705(10) 0.113(3) Uiso 0.573(5) 1 d G . P C 1
H4T H 0.082924 0.565046 -0.010890 0.136 Uiso 0.573(5) 1 calc R U P C 1
C5T C 0.05602(13) 0.62026(12) 0.05959(9) 0.119(3) Uiso 0.573(5) 1 d G . P C 1
H5T H 0.011220 0.610592 0.043666 0.143 Uiso 0.573(5) 1 calc R U P C 1
C6T C 0.07947(13) 0.66173(12) 0.11568(10) 0.101(3) Uiso 0.573(5) 1 d G . P C 1
H6T H 0.050534 0.680104 0.137695 0.121 Uiso 0.573(5) 1 calc R U P C 1
C1TA C 0.21321(15) 0.69006(13) 0.06586(12) 0.123(5) Uiso 0.427(5) 1 d G . P C 2
H1TA H 0.256290 0.697059 0.064295 0.147 Uiso 0.427(5) 1 calc R U P C 2
C2TA C 0.20008(14) 0.68128(12) 0.12209(11) 0.117(4) Uiso 0.427(5) 1 d G . P C 2
H2TA H 0.234123 0.682224 0.159235 0.140 Uiso 0.427(5) 1 calc R U P C 2
C3TA C 0.13750(13) 0.67112(12) 0.12436(10) 0.079(3) Uiso 0.427(5) 1 d G . P C 2
H3TA H 0.128461 0.665071 0.163067 0.095 Uiso 0.427(5) 1 calc R U P C 2
C4TA C 0.08805(14) 0.66974(13) 0.07039(10) 0.111(4) Uiso 0.427(5) 1 d G . P C 2
H4TA H 0.044971 0.662749 0.071957 0.133 Uiso 0.427(5) 1 calc R U P C 2
C5TA C 0.10118(15) 0.67853(13) 0.01416(11) 0.127(5) Uiso 0.427(5) 1 d G . P C 2
H5TA H 0.067137 0.677580 -0.022985 0.153 Uiso 0.427(5) 1 calc R U P C 2
C6TA C 0.16376(16) 0.68869(13) 0.01189(12) 0.125(5) Uiso 0.427(5) 1 d G . P C 2
H6TA H 0.172798 0.694734 -0.026818 0.150 Uiso 0.427(5) 1 calc R U P C 2
C1U C 0.20641(14) -0.21817(16) -0.16570(13) 0.077(2) Uiso 0.428(4) 1 d G . P D 1
H1U H 0.237629 -0.246633 -0.179949 0.092 Uiso 0.428(4) 1 calc R U P D 1
C2U C 0.22521(13) -0.15680(14) -0.12328(12) 0.0612(19) Uiso 0.428(4) 1 d G . P D
1
H2U H 0.269378 -0.142967 -0.108295 0.073 Uiso 0.428(4) 1 calc R U P D 1
C3U C 0.17989(12) -0.11549(13) -0.10260(11) 0.068(2) Uiso 0.428(4) 1 d G . P D 1
H3U H 0.192845 -0.073205 -0.073368 0.081 Uiso 0.428(4) 1 calc R U P D 1
C4U C 0.11578(12) -0.13556(14) -0.12435(11) 0.076(2) Uiso 0.428(4) 1 d G . P D 1
H4U H 0.084561 -0.107097 -0.110105 0.091 Uiso 0.428(4) 1 calc R U P D 1
C5U C 0.09698(13) -0.19694(15) -0.16678(12) 0.078(2) Uiso 0.428(4) 1 d G . P D 1
H5U H 0.052811 -0.210763 -0.181760 0.093 Uiso 0.428(4) 1 calc R U P D 1
C6U C 0.14230(14) -0.23824(16) -0.18745(13) 0.082(3) Uiso 0.428(4) 1 d G . P D 1
H6U H 0.129344 -0.280530 -0.216681 0.098 Uiso 0.428(4) 1 calc R U P D 1
C1UA C 0.23983(13) -0.22499(15) -0.10507(12) 0.105(3) Uiso 0.572(4) 1 d G . P D
2
H1UA H 0.285171 -0.231647 -0.093905 0.126 Uiso 0.572(4) 1 calc R U P D 2
C2UA C 0.20975(14) -0.17725(15) -0.15531(12) 0.123(3) Uiso 0.572(4) 1 d G . P D
2
H2UA H 0.234508 -0.151211 -0.178548 0.148 Uiso 0.572(4) 1 calc R U P D 2
C3UA C 0.14353(13) -0.16752(15) -0.17162(12) 0.144(4) Uiso 0.572(4) 1 d G . P D
2
H3UA H 0.122944 -0.134825 -0.206023 0.173 Uiso 0.572(4) 1 calc R U P D 2
C4UA C 0.10738(13) -0.20554(15) -0.13769(12) 0.118(3) Uiso 0.572(4) 1 d G . P D
2
H4UA H 0.062039 -0.198886 -0.148858 0.142 Uiso 0.572(4) 1 calc R U P D 2
C5UA C 0.13745(13) -0.25329(14) -0.08745(12) 0.109(3) Uiso 0.572(4) 1 d G . P D
2
H5UA H 0.112698 -0.279328 -0.064215 0.131 Uiso 0.572(4) 1 calc R U P D 2
C6UA C 0.20368(13) -0.26301(15) -0.07114(12) 0.126(3) Uiso 0.572(4) 1 d G . P D
2
H6UA H 0.224266 -0.295707 -0.036735 0.151 Uiso 0.572(4) 1 calc R U P D 2
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'
O O 0.0492 0.0322 '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
C56 P1 Ga1 73.03(6) . . ?
C56 P1 As1 102.78(6) . . ?
Ga1 P1 As1 124.17(2) . . ?
O1 Ga1 N4 110.35(7) . . ?
O1 Ga1 N3 115.01(7) . . ?
N4 Ga1 N3 96.07(7) . . ?
O1 Ga1 P1 78.27(4) . . ?
N4 Ga1 P1 146.59(5) . . ?
N3 Ga1 P1 109.62(5) . . ?
N1 As1 N2 86.03(9) . . ?
N1 As1 P1 98.31(6) . . ?
N2 As1 P1 98.33(7) . . ?
C3 N1 C1 121.55(18) . . ?
C3 N1 As1 124.72(16) . . ?
C1 N1 As1 111.01(15) . . ?
C15 N2 C2 116.13(19) . . ?
C15 N2 As1 120.78(17) . . ?
C2 N2 As1 113.27(18) . . ?
C27 N3 C32 120.47(17) . . ?
C27 N3 Ga1 122.53(14) . . ?
C32 N3 Ga1 116.92(13) . . ?
C29 N4 C44 118.35(17) . . ?
C29 N4 Ga1 121.69(14) . . ?
C44 N4 Ga1 119.77(13) . . ?
C56 O1 Ga1 101.80(11) . . ?
N1 C1 C2 105.6(2) . . ?
N1 C1 H1A 110.6 . . ?
C2 C1 H1A 110.6 . . ?
N1 C1 H1B 110.6 . . ?
C2 C1 H1B 110.6 . . ?
H1A C1 H1B 108.7 . . ?
N2 C2 C1 106.07(19) . . ?
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 120.0(3) . . ?
C4 C3 N1 122.5(2) . . ?
C8 C3 N1 117.4(2) . . ?
C5 C4 C3 118.2(2) . . ?
C5 C4 C9 118.9(2) . . ?
C3 C4 C9 122.9(2) . . ?
C6 C5 C4 121.8(3) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 119.7(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 121.2(3) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C3 119.1(3) . . ?
C7 C8 C12 120.0(3) . . ?
C3 C8 C12 120.8(3) . . ?
C4 C9 C11 111.20(19) . . ?
C4 C9 C10 111.9(2) . . ?
C11 C9 C10 110.2(2) . . ?
C4 C9 H9 107.8 . . ?
C11 C9 H9 107.8 . . ?
C10 C9 H9 107.8 . . ?
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 . . ?
C14 C12 C8 109.3(3) . . ?
C14 C12 C13 110.4(3) . . ?
C8 C12 C13 113.7(4) . . ?
C14 C12 H12 107.7 . . ?
C8 C12 H12 107.7 . . ?
C13 C12 H12 107.7 . . ?
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 121.3(3) . . ?
C16 C15 N2 117.6(3) . . ?
C20 C15 N2 121.0(3) . . ?
C17 C16 C15 118.3(3) . . ?
C17 C16 C21 120.1(3) . . ?
C15 C16 C21 121.5(2) . . ?
C18 C17 C16 121.1(4) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 122.9(4) . . ?
C18 C19 H19 118.6 . . ?
C20 C19 H19 118.6 . . ?
C19 C20 C15 116.4(4) . . ?
C19 C20 C24 119.8(3) . . ?
C15 C20 C24 123.8(3) . . ?
C16 C21 C22 112.9(3) . . ?
C16 C21 C23 110.6(3) . . ?
C22 C21 C23 111.1(3) . . ?
C16 C21 H21 107.3 . . ?
C22 C21 H21 107.3 . . ?
C23 C21 H21 107.3 . . ?
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 112.0(3) . . ?
C20 C24 C26 112.5(3) . . ?
C25 C24 C26 110.0(3) . . ?
C20 C24 H24 107.4 . . ?
C25 C24 H24 107.4 . . ?
C26 C24 H24 107.4 . . ?
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 123.31(19) . . ?
N3 C27 C30 120.67(19) . . ?
C28 C27 C30 115.94(19) . . ?
C29 C28 C27 127.72(19) . . ?
C29 C28 H28 116.1 . . ?
C27 C28 H28 116.1 . . ?
N4 C29 C28 124.49(19) . . ?
N4 C29 C31 118.52(18) . . ?
C28 C29 C31 116.96(19) . . ?
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 121.9(2) . . ?
C33 C32 N3 119.3(2) . . ?
C37 C32 N3 118.71(19) . . ?
C34 C33 C32 117.6(2) . . ?
C34 C33 C38 119.6(2) . . ?
C32 C33 C38 122.7(2) . . ?
C35 C34 C33 121.5(2) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C36 120.2(2) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C35 C36 C37 121.2(3) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C36 C37 C32 117.6(2) . . ?
C36 C37 C41 119.5(2) . . ?
C32 C37 C41 122.8(2) . . ?
C33 C38 C39 112.8(2) . . ?
C33 C38 C40 111.4(2) . . ?
C39 C38 C40 109.7(2) . . ?
C33 C38 H38 107.6 . . ?
C39 C38 H38 107.6 . . ?
C40 C38 H38 107.6 . . ?
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 112.7(2) . . ?
C37 C41 C43 110.4(2) . . ?
C42 C41 C43 109.8(2) . . ?
C37 C41 H41 107.9 . . ?
C42 C41 H41 107.9 . . ?
C43 C41 H41 107.9 . . ?
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 121.44(19) . . ?
C45 C44 N4 120.08(19) . . ?
C49 C44 N4 118.48(18) . . ?
C46 C45 C44 117.8(2) . . ?
C46 C45 C50 119.0(2) . . ?
C44 C45 C50 123.1(2) . . ?
C47 C46 C45 121.4(2) . . ?
C47 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
C46 C47 C48 120.0(2) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C49 121.4(2) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C48 C49 C44 117.9(2) . . ?
C48 C49 C53 119.6(2) . . ?
C44 C49 C53 122.51(19) . . ?
C45 C50 C51 110.1(2) . . ?
C45 C50 C52 113.1(2) . . ?
C51 C50 C52 109.7(2) . . ?
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 C55 110.4(2) . . ?
C54 C53 C49 112.9(2) . . ?
C55 C53 C49 111.3(2) . . ?
C54 C53 H53 107.3 . . ?
C55 C53 H53 107.3 . . ?
C49 C53 H53 107.3 . . ?
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 . . ?
O1 C56 C57 114.13(16) . . ?
O1 C56 P1 105.32(13) . . ?
C57 C56 P1 111.97(14) . . ?
O1 C56 H56 108.4 . . ?
C57 C56 H56 108.4 . . ?
P1 C56 H56 108.4 . . ?
C58 C57 C62 119.1(2) . . ?
C58 C57 C56 121.04(19) . . ?
C62 C57 C56 119.7(2) . . ?
C59 C58 C57 120.4(2) . . ?
C59 C58 H58 119.8 . . ?
C57 C58 H58 119.8 . . ?
C60 C59 C58 120.3(2) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C59 C60 C61 119.9(2) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 C62 120.0(2) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C57 C62 C61 120.3(2) . . ?
C57 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C2R C1R C6R 120.0 . . ?
C2R C1R H1R 120.0 . . ?
C6R C1R H1R 120.0 . . ?
C1R C2R C3R 120.0 . . ?
C1R C2R H2R 120.0 . . ?
C3R C2R H2R 120.0 . . ?
C2R C3R C4R 120.0 . . ?
C2R C3R H3R 120.0 . . ?
C4R C3R H3R 120.0 . . ?
C5R C4R C3R 120.0 . . ?
C5R C4R H4R 120.0 . . ?
C3R C4R H4R 120.0 . . ?
C6R C5R C4R 120.0 . . ?
C6R C5R H5R 120.0 . . ?
C4R C5R H5R 120.0 . . ?
C5R C6R C1R 120.0 . . ?
C5R C6R H6R 120.0 . . ?
C1R C6R H6R 120.0 . . ?
C2RA C1RA C6RA 120.0 . . ?
C2RA C1RA H1RA 120.0 . . ?
C6RA C1RA H1RA 120.0 . . ?
C3RA C2RA C1RA 120.0 . . ?
C3RA C2RA H2RA 120.0 . . ?
C1RA C2RA H2RA 120.0 . . ?
C2RA C3RA C4RA 120.0 . . ?
C2RA C3RA H3RA 120.0 . . ?
C4RA C3RA H3RA 120.0 . . ?
C5RA C4RA C3RA 120.0 . . ?
C5RA C4RA H4RA 120.0 . . ?
C3RA C4RA H4RA 120.0 . . ?
C6RA C5RA C4RA 120.0 . . ?
C6RA C5RA H5RA 120.0 . . ?
C4RA C5RA H5RA 120.0 . . ?
C5RA C6RA C1RA 120.0 . . ?
C5RA C6RA H6RA 120.0 . . ?
C1RA C6RA H6RA 120.0 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S H1S 120.0 . . ?
C6S C1S H1S 120.0 . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S H2S 120.0 . . ?
C1S C2S H2S 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C1S C6S H6S 120.0 . . ?
C2SA C1SA C6SA 120.0 . . ?
C2SA C1SA H1SA 120.0 . . ?
C6SA C1SA H1SA 120.0 . . ?
C3SA C2SA C1SA 120.0 . . ?
C3SA C2SA H2SA 120.0 . . ?
C1SA C2SA H2SA 120.0 . . ?
C4SA C3SA C2SA 120.0 . . ?
C4SA C3SA H3SA 120.0 . . ?
C2SA C3SA H3SA 120.0 . . ?
C3SA C4SA C5SA 120.0 . . ?
C3SA C4SA H4SA 120.0 . . ?
C5SA C4SA H4SA 120.0 . . ?
C6SA C5SA C4SA 120.0 . . ?
C6SA C5SA H5SA 120.0 . . ?
C4SA C5SA H5SA 120.0 . . ?
C5SA C6SA C1SA 120.0 . . ?
C5SA C6SA H6SA 120.0 . . ?
C1SA C6SA H6SA 120.0 . . ?
C2T C1T C6T 120.0 . . ?
C2T C1T H1T 120.0 . . ?
C6T C1T H1T 120.0 . . ?
C1T C2T C3T 120.0 . . ?
C1T C2T H2T 120.0 . . ?
C3T C2T H2T 120.0 . . ?
C2T C3T C4T 120.0 . . ?
C2T C3T H3T 120.0 . . ?
C4T C3T H3T 120.0 . . ?
C3T C4T C5T 120.0 . . ?
C3T C4T H4T 120.0 . . ?
C5T C4T H4T 120.0 . . ?
C6T C5T C4T 120.0 . . ?
C6T C5T H5T 120.0 . . ?
C4T C5T H5T 120.0 . . ?
C5T C6T C1T 120.0 . . ?
C5T C6T H6T 120.0 . . ?
C1T C6T H6T 120.0 . . ?
C2TA C1TA C6TA 120.0 . . ?
C2TA C1TA H1TA 120.0 . . ?
C6TA C1TA H1TA 120.0 . . ?
C1TA C2TA C3TA 120.0 . . ?
C1TA C2TA H2TA 120.0 . . ?
C3TA C2TA H2TA 120.0 . . ?
C4TA C3TA C2TA 120.0 . . ?
C4TA C3TA H3TA 120.0 . . ?
C2TA C3TA H3TA 120.0 . . ?
C3TA C4TA C5TA 120.0 . . ?
C3TA C4TA H4TA 120.0 . . ?
C5TA C4TA H4TA 120.0 . . ?
C4TA C5TA C6TA 120.0 . . ?
C4TA C5TA H5TA 120.0 . . ?
C6TA C5TA H5TA 120.0 . . ?
C5TA C6TA C1TA 120.0 . . ?
C5TA C6TA H6TA 120.0 . . ?
C1TA C6TA H6TA 120.0 . . ?
C2U C1U C6U 120.0 . . ?
C2U C1U H1U 120.0 . . ?
C6U C1U H1U 120.0 . . ?
C1U C2U C3U 120.0 . . ?
C1U C2U H2U 120.0 . . ?
C3U C2U H2U 120.0 . . ?
C2U C3U C4U 120.0 . . ?
C2U C3U H3U 120.0 . . ?
C4U C3U H3U 120.0 . . ?
C5U C4U C3U 120.0 . . ?
C5U C4U H4U 120.0 . . ?
C3U C4U H4U 120.0 . . ?
C6U C5U C4U 120.0 . . ?
C6U C5U H5U 120.0 . . ?
C4U C5U H5U 120.0 . . ?
C5U C6U C1U 120.0 . . ?
C5U C6U H6U 120.0 . . ?
C1U C6U H6U 120.0 . . ?
C2UA C1UA C6UA 120.0 . . ?
C2UA C1UA H1UA 120.0 . . ?
C6UA C1UA H1UA 120.0 . . ?
C1UA C2UA C3UA 120.0 . . ?
C1UA C2UA H2UA 120.0 . . ?
C3UA C2UA H2UA 120.0 . . ?
C4UA C3UA C2UA 120.0 . . ?
C4UA C3UA H3UA 120.0 . . ?
C2UA C3UA H3UA 120.0 . . ?
C3UA C4UA C5UA 120.0 . . ?
C3UA C4UA H4UA 120.0 . . ?
C5UA C4UA H4UA 120.0 . . ?
C4UA C5UA C6UA 120.0 . . ?
C4UA C5UA H5UA 120.0 . . ?
C6UA C5UA H5UA 120.0 . . ?
C5UA C6UA C1UA 120.0 . . ?
C5UA C6UA H6UA 120.0 . . ?
C1UA C6UA H6UA 120.0 . . ?
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 C56 1.929(2) . ?
P1 Ga1 2.3457(5) . ?
P1 As1 2.3821(5) . ?
Ga1 O1 1.8633(15) . ?
Ga1 N4 1.9321(17) . ?
Ga1 N3 1.9662(17) . ?
As1 N1 1.8609(18) . ?
As1 N2 1.863(2) . ?
N1 C3 1.427(3) . ?
N1 C1 1.463(3) . ?
N2 C15 1.434(3) . ?
N2 C2 1.470(3) . ?
N3 C27 1.328(3) . ?
N3 C32 1.453(3) . ?
N4 C29 1.347(3) . ?
N4 C44 1.450(2) . ?
O1 C56 1.423(2) . ?
C1 C2 1.516(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.410(3) . ?
C3 C8 1.414(4) . ?
C4 C5 1.391(4) . ?
C4 C9 1.518(3) . ?
C5 C6 1.374(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.378(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(5) . ?
C7 H7 0.9500 . ?
C8 C12 1.517(4) . ?
C9 C11 1.532(3) . ?
C9 C10 1.532(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 1.512(6) . ?
C12 C13 1.543(6) . ?
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 1.403(5) . ?
C15 C20 1.424(4) . ?
C16 C17 1.402(4) . ?
C16 C21 1.517(5) . ?
C17 C18 1.378(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.357(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.408(4) . ?
C19 H19 0.9500 . ?
C20 C24 1.502(6) . ?
C21 C22 1.521(5) . ?
C21 C23 1.523(5) . ?
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 1.534(5) . ?
C24 C26 1.542(4) . ?
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 1.409(3) . ?
C27 C30 1.504(3) . ?
C28 C29 1.388(3) . ?
C28 H28 0.9500 . ?
C29 C31 1.511(3) . ?
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 1.404(3) . ?
C32 C37 1.404(3) . ?
C33 C34 1.395(3) . ?
C33 C38 1.521(4) . ?
C34 C35 1.376(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.401(3) . ?
C36 H36 0.9500 . ?
C37 C41 1.515(4) . ?
C38 C39 1.528(3) . ?
C38 C40 1.532(4) . ?
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 1.520(4) . ?
C41 C43 1.547(4) . ?
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 1.404(3) . ?
C44 C49 1.406(3) . ?
C45 C46 1.397(3) . ?
C45 C50 1.514(3) . ?
C46 C47 1.374(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.380(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.392(3) . ?
C48 H48 0.9500 . ?
C49 C53 1.524(3) . ?
C50 C51 1.526(4) . ?
C50 C52 1.538(4) . ?
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 1.518(4) . ?
C53 C55 1.523(4) . ?
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 . ?
C56 C57 1.508(3) . ?
C56 H56 1.0000 . ?
C57 C58 1.392(3) . ?
C57 C62 1.392(3) . ?
C58 C59 1.389(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.381(4) . ?
C59 H59 0.9500 . ?
C60 C61 1.386(4) . ?
C60 H60 0.9500 . ?
C61 C62 1.393(3) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C1R C2R 1.3793 . ?
C1R C6R 1.3793 . ?
C1R H1R 0.9500 . ?
C2R C3R 1.3793 . ?
C2R H2R 0.9500 . ?
C3R C4R 1.3794 . ?
C3R H3R 0.9500 . ?
C4R C5R 1.3793 . ?
C4R H4R 0.9500 . ?
C5R C6R 1.3793 . ?
C5R H5R 0.9500 . ?
C6R H6R 0.9500 . ?
C1RA C2RA 1.3708 . ?
C1RA C6RA 1.3708 . ?
C1RA H1RA 0.9500 . ?
C2RA C3RA 1.3708 . ?
C2RA H2RA 0.9500 . ?
C3RA C4RA 1.3708 . ?
C3RA H3RA 0.9500 . ?
C4RA C5RA 1.3708 . ?
C4RA H4RA 0.9500 . ?
C5RA C6RA 1.3708 . ?
C5RA H5RA 0.9500 . ?
C6RA H6RA 0.9500 . ?
C1S C2S 1.3798 . ?
C1S C6S 1.3798 . ?
C1S H1S 0.9500 . ?
C2S C3S 1.3798 . ?
C2S H2S 0.9500 . ?
C3S C4S 1.3798 . ?
C3S H3S 0.9500 . ?
C4S C5S 1.3798 . ?
C4S H4S 0.9500 . ?
C5S C6S 1.3798 . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
C1SA C2SA 1.4053 . ?
C1SA C6SA 1.4053 . ?
C1SA H1SA 0.9500 . ?
C2SA C3SA 1.4053 . ?
C2SA H2SA 0.9500 . ?
C3SA C4SA 1.4052 . ?
C3SA H3SA 0.9500 . ?
C4SA C5SA 1.4053 . ?
C4SA H4SA 0.9500 . ?
C5SA C6SA 1.4053 . ?
C5SA H5SA 0.9500 . ?
C6SA H6SA 0.9500 . ?
C1T C2T 1.4044 . ?
C1T C6T 1.4044 . ?
C1T H1T 0.9500 . ?
C2T C3T 1.4044 . ?
C2T H2T 0.9500 . ?
C3T C4T 1.4044 . ?
C3T H3T 0.9500 . ?
C4T C5T 1.4044 . ?
C4T H4T 0.9500 . ?
C5T C6T 1.4044 . ?
C5T H5T 0.9500 . ?
C6T H6T 0.9500 . ?
C1TA C2TA 1.3799 . ?
C1TA C6TA 1.3799 . ?
C1TA H1TA 0.9500 . ?
C2TA C3TA 1.3800 . ?
C2TA H2TA 0.9500 . ?
C3TA C4TA 1.3799 . ?
C3TA H3TA 0.9500 . ?
C4TA C5TA 1.3799 . ?
C4TA H4TA 0.9500 . ?
C5TA C6TA 1.3799 . ?
C5TA H5TA 0.9500 . ?
C6TA H6TA 0.9500 . ?
C1U C2U 1.3788 . ?
C1U C6U 1.3789 . ?
C1U H1U 0.9500 . ?
C2U C3U 1.3788 . ?
C2U H2U 0.9500 . ?
C3U C4U 1.3788 . ?
C3U H3U 0.9500 . ?
C4U C5U 1.3788 . ?
C4U H4U 0.9500 . ?
C5U C6U 1.3788 . ?
C5U H5U 0.9500 . ?
C6U H6U 0.9500 . ?
C1UA C2UA 1.3873 . ?
C1UA C6UA 1.3874 . ?
C1UA H1UA 0.9500 . ?
C2UA C3UA 1.3874 . ?
C2UA H2UA 0.9500 . ?
C3UA C4UA 1.3873 . ?
C3UA H3UA 0.9500 . ?
C4UA C5UA 1.3874 . ?
C4UA H4UA 0.9500 . ?
C5UA C6UA 1.3874 . ?
C5UA H5UA 0.9500 . ?
C6UA H6UA 0.9500 . ?
