#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:33:06 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179066 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/28/4302865.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_4302865
loop_
_publ_author_name
'Axel Schulz'
'Alexander Villinger'
_publ_contact_author_address
;
Universität Rostock
Institut für Chemie
Abteilung für Anorganische Chemie
Albert-Einstein-Strasse 3a 
18059 Rostock
Bundesrepublik Deutschland
;
_publ_contact_author_email       axel.schulz@uni-rostock.de
_publ_contact_author_fax         '+49 (0)381/498-6382'
_publ_contact_author_name        'Axel Schulz'
_publ_contact_author_phone       '+49 (0)381/498-6400'
_publ_section_title
;
Cyclic Arsenic-Nitrogen Cations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7359
_journal_page_last               7367
_journal_paper_doi               10.1021/ic900821h
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C48 H50 As2 Cl0.75 N2.75 +, Cl6 Ga2 N3 -'
_chemical_formula_sum            'C48 H50 As2 Cl6.75 Ga2 N5.75'
_chemical_formula_weight         1236.01
_chemical_name_systematic
;
1-azido-2,4-bis[2,4-bis-(2,4,6-trimethylphenyl)phenyl]-cyclo-1,3-diarsa
-2,4-diazenium bis[hexachloridogallate(III)]
1-chloro-2,4-bis[2,4-bis-(2,4,6-trimethylphenyl)phenyl]-cyclo-1,3-diarsa
-2,4-diazenium bis[hexachloridogallate(III)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_author_name               'Villinger, A.'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.361(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.066(2)
_cell_length_b                   15.044(3)
_cell_length_c                   22.265(4)
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.594
_cell_measurement_theta_min      7.178
_cell_volume                     5213.2(16)
_computing_cell_refinement       'Bruker Apex v2.0-2'
_computing_data_collection       'Bruker Apex v2.0-2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Kappa Apex II-CCD-diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            43099
_diffrn_reflns_theta_full        27.39
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    2.679
_exptl_absorpt_correction_T_max  0.6184
_exptl_absorpt_correction_T_min  0.3635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2484
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         11715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0243P)²+3.6757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0572
_reflns_number_gt                9989
_reflns_number_total             11715
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900821h_si_002_10.cif
_cod_data_source_block           ter2n2as2n3cl_ga2cl6n3
_cod_original_cell_volume        5213.5(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4302865
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.185177(12) 0.810865(12) 0.239220(9) 0.01534(5) Uani 1 1 d . . .
As2 As 0.315185(12) 0.781120(12) 0.174066(9) 0.01622(5) Uani 1 1 d . . .
Cl1 Cl 0.40006(9) 0.89848(9) 0.19677(7) 0.0205(3) Uani 0.750(4) 1 d P . .
N6 N 0.3782(9) 0.8756(9) 0.1908(7) 0.021(3) Uani 0.250(4) 1 d P . .
N7 N 0.4382(4) 0.8789(4) 0.1636(3) 0.0202(17) Uani 0.250(4) 1 d P . .
N8 N 0.4933(4) 0.8866(5) 0.1409(4) 0.032(2) Uani 0.250(4) 1 d P . .
N1 N 0.21258(9) 0.84755(10) 0.16966(7) 0.0157(3) Uani 1 1 d . . .
N2 N 0.28800(9) 0.75424(10) 0.25095(7) 0.0153(3) Uani 1 1 d . . .
C1 C 0.31347(12) 0.67717(12) 0.28775(8) 0.0160(4) Uani 1 1 d . . .
C2 C 0.25163(12) 0.62428(12) 0.30599(8) 0.0174(4) Uani 1 1 d . . .
C3 C 0.27851(13) 0.55276(13) 0.34505(9) 0.0218(4) Uani 1 1 d . . .
H3 H 0.2371 0.5177 0.3582 0.026 Uiso 1 1 calc R . .
C4 C 0.36490(13) 0.53158(13) 0.36531(9) 0.0240(4) Uani 1 1 d . . .
H4 H 0.3828 0.4838 0.3934 0.029 Uiso 1 1 calc R . .
C5 C 0.42481(12) 0.58048(12) 0.34431(9) 0.0214(4) Uani 1 1 d . . .
H5 H 0.4837 0.5639 0.3565 0.026 Uiso 1 1 calc R . .
C6 C 0.40055(12) 0.65349(12) 0.30559(8) 0.0169(4) Uani 1 1 d . . .
C7 C 0.46712(11) 0.70157(12) 0.28189(9) 0.0172(4) Uani 1 1 d . . .
C8 C 0.50707(12) 0.77780(12) 0.31187(9) 0.0207(4) Uani 1 1 d . . .
C9 C 0.57406(12) 0.81593(13) 0.29148(10) 0.0268(5) Uani 1 1 d . . .
H9 H 0.6022 0.8669 0.3122 0.032 Uiso 1 1 calc R . .
C10 C 0.60085(13) 0.78133(15) 0.24165(11) 0.0314(5) Uani 1 1 d . . .
C11 C 0.55919(14) 0.70763(15) 0.21176(11) 0.0309(5) Uani 1 1 d . . .
H11 H 0.5759 0.6848 0.1767 0.037 Uiso 1 1 calc R . .
C12 C 0.49365(13) 0.66584(13) 0.23131(9) 0.0230(4) Uani 1 1 d . . .
C13 C 0.15802(11) 0.64405(11) 0.28187(8) 0.0161(4) Uani 1 1 d . . .
C14 C 0.11031(12) 0.67993(12) 0.32097(9) 0.0182(4) Uani 1 1 d . . .
C15 C 0.02493(12) 0.70290(12) 0.29587(9) 0.0198(4) Uani 1 1 d . . .
H15 H -0.0075 0.7267 0.3224 0.024 Uiso 1 1 calc R . .
C16 C -0.01449(12) 0.69219(12) 0.23341(9) 0.0190(4) Uani 1 1 d . . .
C17 C 0.03305(12) 0.65481(12) 0.19550(9) 0.0190(4) Uani 1 1 d . . .
H17 H 0.0068 0.6467 0.1527 0.023 Uiso 1 1 calc R . .
C18 C 0.11821(12) 0.62895(12) 0.21879(9) 0.0173(4) Uani 1 1 d . . .
C19 C 0.47663(15) 0.81982(14) 0.36387(10) 0.0292(5) Uani 1 1 d . . .
H19A H 0.5206 0.8608 0.3867 0.044 Uiso 1 1 calc R . .
H19B H 0.4661 0.7734 0.3920 0.044 Uiso 1 1 calc R . .
H19C H 0.4233 0.8526 0.3468 0.044 Uiso 1 1 calc R . .
C20 C 0.67256(16) 0.82440(19) 0.21919(15) 0.0511(8) Uani 1 1 d . . .
H20A H 0.6932 0.8770 0.2445 0.077 Uiso 1 1 calc R . .
H20B H 0.6511 0.8421 0.1757 0.077 Uiso 1 1 calc R . .
H20C H 0.7198 0.7820 0.2228 0.077 Uiso 1 1 calc R . .
C21 C 0.45395(16) 0.58218(14) 0.19920(10) 0.0331(5) Uani 1 1 d . . .
H21A H 0.4665 0.5779 0.1584 0.050 Uiso 1 1 calc R . .
H21B H 0.3916 0.5839 0.1941 0.050 Uiso 1 1 calc R . .
H21C H 0.4779 0.5304 0.2243 0.050 Uiso 1 1 calc R . .
C22 C 0.16537(13) 0.58285(13) 0.17712(9) 0.0227(4) Uani 1 1 d . . .
H22A H 0.1245 0.5658 0.1384 0.034 Uiso 1 1 calc R . .
H22B H 0.1938 0.5295 0.1979 0.034 Uiso 1 1 calc R . .
H22C H 0.2085 0.6232 0.1680 0.034 Uiso 1 1 calc R . .
C23 C -0.10699(12) 0.71818(14) 0.20790(10) 0.0261(4) Uani 1 1 d . . .
H23A H -0.1437 0.6811 0.2269 0.039 Uiso 1 1 calc R . .
H23B H -0.1229 0.7095 0.1629 0.039 Uiso 1 1 calc R . .
H23C H -0.1146 0.7808 0.2174 0.039 Uiso 1 1 calc R . .
C24 C 0.15005(15) 0.69597(16) 0.38875(9) 0.0296(5) Uani 1 1 d . . .
H24A H 0.1086 0.7265 0.4073 0.044 Uiso 1 1 calc R . .
H24B H 0.2015 0.7329 0.3934 0.044 Uiso 1 1 calc R . .
H24C H 0.1659 0.6389 0.4097 0.044 Uiso 1 1 calc R . .
C25 C 0.17900(11) 0.91753(12) 0.12870(9) 0.0166(4) Uani 1 1 d . . .
C26 C 0.18996(12) 0.91613(12) 0.06811(9) 0.0186(4) Uani 1 1 d . . .
C27 C 0.15928(13) 0.98751(13) 0.02926(9) 0.0236(4) Uani 1 1 d . . .
H27 H 0.1666 0.9878 -0.0118 0.028 Uiso 1 1 calc R . .
C28 C 0.11826(13) 1.05815(13) 0.04945(10) 0.0259(4) Uani 1 1 d . . .
H28 H 0.0986 1.1069 0.0226 0.031 Uiso 1 1 calc R . .
C29 C 0.10592(12) 1.05781(13) 0.10869(9) 0.0223(4) Uani 1 1 d . . .
H29 H 0.0768 1.1061 0.1219 0.027 Uiso 1 1 calc R . .
C30 C 0.13544(11) 0.98787(12) 0.14923(9) 0.0173(4) Uani 1 1 d . . .
C31 C 0.11809(12) 0.98289(11) 0.21187(9) 0.0170(4) Uani 1 1 d . . .
C32 C 0.18219(12) 1.00190(12) 0.26623(9) 0.0208(4) Uani 1 1 d . . .
C33 C 0.16502(13) 0.98636(13) 0.32362(9) 0.0235(4) Uani 1 1 d . . .
H33 H 0.2086 0.9981 0.3602 0.028 Uiso 1 1 calc R . .
C34 C 0.08626(13) 0.95424(12) 0.32908(9) 0.0237(4) Uani 1 1 d . . .
C35 C 0.02292(13) 0.93942(12) 0.27499(10) 0.0221(4) Uani 1 1 d . . .
H35 H -0.0319 0.9193 0.2780 0.026 Uiso 1 1 calc R . .
C36 C 0.03706(12) 0.95300(12) 0.21676(9) 0.0194(4) Uani 1 1 d . . .
C37 C 0.23431(12) 0.83913(12) 0.04733(8) 0.0185(4) Uani 1 1 d . . .
C38 C 0.31580(13) 0.84976(13) 0.03605(9) 0.0225(4) Uani 1 1 d . . .
C39 C 0.35745(14) 0.77513(13) 0.02064(10) 0.0259(4) Uani 1 1 d . . .
H39 H 0.4131 0.7820 0.0136 0.031 Uiso 1 1 calc R . .
C40 C 0.32076(14) 0.69150(13) 0.01523(10) 0.0242(4) Uani 1 1 d . . .
C41 C 0.23872(13) 0.68288(12) 0.02429(9) 0.0209(4) Uani 1 1 d . . .
H41 H 0.2123 0.6259 0.0200 0.025 Uiso 1 1 calc R . .
C42 C 0.19402(12) 0.75533(13) 0.03943(8) 0.0187(4) Uani 1 1 d . . .
C43 C 0.26710(13) 1.04124(15) 0.26291(11) 0.0298(5) Uani 1 1 d . . .
H43A H 0.3019 1.0530 0.3050 0.045 Uiso 1 1 calc R . .
H43B H 0.2572 1.0970 0.2395 0.045 Uiso 1 1 calc R . .
H43C H 0.2975 0.9993 0.2422 0.045 Uiso 1 1 calc R . .
C44 C 0.06913(16) 0.93857(15) 0.39174(10) 0.0338(5) Uani 1 1 d . . .
H44A H 0.1197 0.9112 0.4194 0.051 Uiso 1 1 calc R . .
H44B H 0.0196 0.8989 0.3873 0.051 Uiso 1 1 calc R . .
H44C H 0.0570 0.9954 0.4093 0.051 Uiso 1 1 calc R . .
C45 C -0.03371(13) 0.93503(14) 0.15965(10) 0.0270(4) Uani 1 1 d . . .
H45A H -0.0864 0.9192 0.1718 0.041 Uiso 1 1 calc R . .
H45B H -0.0169 0.8858 0.1363 0.041 Uiso 1 1 calc R . .
H45C H -0.0439 0.9884 0.1336 0.041 Uiso 1 1 calc R . .
C46 C 0.10298(12) 0.74355(14) 0.04472(10) 0.0236(4) Uani 1 1 d . . .
H46A H 0.0826 0.6840 0.0303 0.035 Uiso 1 1 calc R . .
H46B H 0.0661 0.7883 0.0192 0.035 Uiso 1 1 calc R . .
H46C H 0.1010 0.7507 0.0881 0.035 Uiso 1 1 calc R . .
C47 C 0.36784(16) 0.61274(14) -0.00227(12) 0.0364(5) Uani 1 1 d . . .
H47A H 0.3464 0.6006 -0.0467 0.055 Uiso 1 1 calc R . .
H47B H 0.3582 0.5606 0.0215 0.055 Uiso 1 1 calc R . .
H47C H 0.4295 0.6258 0.0070 0.055 Uiso 1 1 calc R . .
C48 C 0.35774(15) 0.93949(13) 0.03785(11) 0.0307(5) Uani 1 1 d . . .
H48A H 0.4198 0.9319 0.0436 0.046 Uiso 1 1 calc R . .
H48B H 0.3468 0.9742 0.0724 0.046 Uiso 1 1 calc R . .
H48C H 0.3339 0.9708 -0.0012 0.046 Uiso 1 1 calc R . .
Ga1 Ga 0.796071(14) 0.837704(14) 0.435077(11) 0.02141(5) Uani 1 1 d . . .
Ga2 Ga 0.673803(13) 0.723255(13) 0.519908(9) 0.01749(5) Uani 1 1 d . . .
N3 N 0.71333(10) 0.74541(10) 0.44375(7) 0.0179(3) Uani 1 1 d . . .
N4 N 0.69423(10) 0.68659(10) 0.40288(7) 0.0187(3) Uani 1 1 d . . .
N5 N 0.67588(12) 0.63386(11) 0.36639(8) 0.0266(4) Uani 1 1 d . . .
Cl2 Cl 0.85001(4) 0.79305(4) 0.36084(3) 0.04280(15) Uani 1 1 d . . .
Cl3 Cl 0.72702(4) 0.95947(3) 0.41214(3) 0.02887(11) Uani 1 1 d . . .
Cl4 Cl 0.88783(4) 0.84019(4) 0.52333(3) 0.04529(15) Uani 1 1 d . . .
Cl5 Cl 0.55906(3) 0.64563(3) 0.48838(2) 0.02595(11) Uani 1 1 d . . .
Cl6 Cl 0.65575(4) 0.85130(3) 0.55622(3) 0.03425(13) Uani 1 1 d . . .
Cl7 Cl 0.77239(3) 0.64414(3) 0.57881(2) 0.02661(11) 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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 As1 N2 81.94(7) . . ?
N1 As1 As2 41.00(5) . . ?
N2 As1 As2 41.20(5) . . ?
N6 As2 N1 91.9(5) . . ?
N6 As2 N2 103.4(5) . . ?
N1 As2 N2 76.74(6) . . ?
N6 As2 Cl1 2.2(6) . . ?
N1 As2 Cl1 93.98(6) . . ?
N2 As2 Cl1 103.24(6) . . ?
N6 As2 As1 102.9(5) . . ?
N1 As2 As1 38.17(5) . . ?
N2 As2 As1 38.81(4) . . ?
Cl1 As2 As1 104.23(4) . . ?
N7 Cl1 N8 13.4(4) . . ?
N7 Cl1 As2 92.7(3) . . ?
N8 Cl1 As2 106.0(2) . . ?
N7 N6 As2 113.9(11) . . ?
Cl1 N7 N8 153.4(8) . . ?
Cl1 N7 N6 22.5(6) . . ?
N8 N7 N6 175.9(10) . . ?
N7 N8 Cl1 13.2(4) . . ?
C25 N1 As1 130.55(12) . . ?
C25 N1 As2 127.68(12) . . ?
As1 N1 As2 100.82(7) . . ?
C1 N2 As1 125.92(12) . . ?
C1 N2 As2 126.31(12) . . ?
As1 N2 As2 99.99(7) . . ?
C6 C1 C2 120.01(16) . . ?
C6 C1 N2 119.70(16) . . ?
C2 C1 N2 120.29(16) . . ?
C3 C2 C1 119.20(17) . . ?
C3 C2 C13 120.63(17) . . ?
C1 C2 C13 120.15(16) . . ?
C2 C3 C4 120.97(18) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.53(18) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 121.23(18) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 118.86(17) . . ?
C5 C6 C7 119.13(16) . . ?
C1 C6 C7 121.94(16) . . ?
C8 C7 C12 120.06(18) . . ?
C8 C7 C6 120.83(17) . . ?
C12 C7 C6 118.97(17) . . ?
C9 C8 C7 118.84(19) . . ?
C9 C8 C19 120.24(18) . . ?
C7 C8 C19 120.89(18) . . ?
C10 C9 C8 121.7(2) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C11 C10 C9 118.6(2) . . ?
C11 C10 C20 120.3(2) . . ?
C9 C10 C20 121.1(2) . . ?
C10 C11 C12 122.0(2) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C7 118.87(19) . . ?
C11 C12 C21 119.64(19) . . ?
C7 C12 C21 121.47(19) . . ?
C14 C13 C18 119.83(17) . . ?
C14 C13 C2 120.62(16) . . ?
C18 C13 C2 119.52(16) . . ?
C15 C14 C13 118.86(17) . . ?
C15 C14 C24 119.61(18) . . ?
C13 C14 C24 121.51(17) . . ?
C16 C15 C14 122.26(18) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C17 118.21(17) . . ?
C15 C16 C23 120.71(18) . . ?
C17 C16 C23 121.05(18) . . ?
C16 C17 C18 121.59(18) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C13 119.13(17) . . ?
C17 C18 C22 119.83(17) . . ?
C13 C18 C22 121.00(17) . . ?
C8 C19 H19A 109.5 . . ?
C8 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C8 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10 C20 H20A 109.5 . . ?
C10 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C10 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C12 C21 H21A 109.5 . . ?
C12 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C12 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 H23A 109.5 . . ?
C16 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C16 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C14 C24 H24A 109.5 . . ?
C14 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C14 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C30 121.00(17) . . ?
C26 C25 N1 119.45(16) . . ?
C30 C25 N1 119.55(17) . . ?
C27 C26 C25 118.48(17) . . ?
C27 C26 C37 121.98(17) . . ?
C25 C26 C37 119.54(16) . . ?
C28 C27 C26 121.02(19) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C29 C28 C27 120.02(18) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 121.05(18) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C25 118.38(17) . . ?
C29 C30 C31 122.18(17) . . ?
C25 C30 C31 119.34(16) . . ?
C36 C31 C32 119.42(17) . . ?
C36 C31 C30 118.69(16) . . ?
C32 C31 C30 121.77(16) . . ?
C33 C32 C31 119.00(18) . . ?
C33 C32 C43 119.95(18) . . ?
C31 C32 C43 121.02(18) . . ?
C34 C33 C32 122.11(18) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
C33 C34 C35 117.90(18) . . ?
C33 C34 C44 121.05(19) . . ?
C35 C34 C44 121.03(19) . . ?
C36 C35 C34 122.20(18) . . ?
C36 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
C35 C36 C31 119.28(18) . . ?
C35 C36 C45 119.94(18) . . ?
C31 C36 C45 120.78(18) . . ?
C38 C37 C42 120.04(17) . . ?
C38 C37 C26 120.38(17) . . ?
C42 C37 C26 119.58(17) . . ?
C39 C38 C37 118.63(18) . . ?
C39 C38 C48 119.37(18) . . ?
C37 C38 C48 121.97(18) . . ?
C40 C39 C38 122.32(19) . . ?
C40 C39 H39 118.8 . . ?
C38 C39 H39 118.8 . . ?
C39 C40 C41 118.18(18) . . ?
C39 C40 C47 120.49(19) . . ?
C41 C40 C47 121.29(18) . . ?
C40 C41 C42 121.85(18) . . ?
C40 C41 H41 119.1 . . ?
C42 C41 H41 119.1 . . ?
C41 C42 C37 118.84(17) . . ?
C41 C42 C46 119.74(17) . . ?
C37 C42 C46 121.37(17) . . ?
C32 C43 H43A 109.5 . . ?
C32 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C32 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C34 C44 H44A 109.5 . . ?
C34 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C34 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C36 C45 H45A 109.5 . . ?
C36 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C36 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C40 C47 H47A 109.5 . . ?
C40 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C40 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C38 C48 H48A 109.5 . . ?
C38 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C38 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N3 Ga1 Cl3 107.79(5) . . ?
N3 Ga1 Cl4 104.50(5) . . ?
Cl3 Ga1 Cl4 113.71(3) . . ?
N3 Ga1 Cl2 105.41(5) . . ?
Cl3 Ga1 Cl2 111.57(3) . . ?
Cl4 Ga1 Cl2 113.10(3) . . ?
N3 Ga2 Cl6 105.94(5) . . ?
N3 Ga2 Cl5 104.08(5) . . ?
Cl6 Ga2 Cl5 115.33(2) . . ?
N3 Ga2 Cl7 105.75(5) . . ?
Cl6 Ga2 Cl7 114.66(3) . . ?
Cl5 Ga2 Cl7 109.96(2) . . ?
N4 N3 Ga1 118.55(12) . . ?
N4 N3 Ga2 115.50(12) . . ?
Ga1 N3 Ga2 124.86(8) . . ?
N5 N4 N3 178.94(19) . . ?
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
As1 N1 1.7987(15) . ?
As1 N2 1.8190(15) . ?
As1 As2 2.8584(5) . ?
As2 N6 1.731(12) . ?
As2 N1 1.9094(15) . ?
As2 N2 1.9119(15) . ?
As2 Cl1 2.2115(12) . ?
Cl1 N7 1.111(7) . ?
Cl1 N8 2.179(8) . ?
N6 N7 1.262(16) . ?
N7 N8 1.128(10) . ?
N1 C25 1.410(2) . ?
N2 C1 1.420(2) . ?
C1 C6 1.402(2) . ?
C1 C2 1.409(3) . ?
C2 C3 1.383(3) . ?
C2 C13 1.496(2) . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.492(3) . ?
C7 C8 1.400(3) . ?
C7 C12 1.406(3) . ?
C8 C9 1.391(3) . ?
C8 C19 1.503(3) . ?
C9 C10 1.387(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(3) . ?
C10 C20 1.511(3) . ?
C11 C12 1.386(3) . ?
C11 H11 0.9500 . ?
C12 C21 1.509(3) . ?
C13 C14 1.403(3) . ?
C13 C18 1.410(3) . ?
C14 C15 1.390(3) . ?
C14 C24 1.505(3) . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(3) . ?
C16 C23 1.505(3) . ?
C17 C18 1.393(3) . ?
C17 H17 0.9500 . ?
C18 C22 1.505(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
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 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.403(3) . ?
C25 C30 1.406(3) . ?
C26 C27 1.390(3) . ?
C26 C37 1.492(3) . ?
C27 C28 1.383(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.391(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.490(3) . ?
C31 C36 1.407(3) . ?
C31 C32 1.410(3) . ?
C32 C33 1.392(3) . ?
C32 C43 1.506(3) . ?
C33 C34 1.388(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(3) . ?
C34 C44 1.506(3) . ?
C35 C36 1.386(3) . ?
C35 H35 0.9500 . ?
C36 C45 1.505(3) . ?
C37 C38 1.402(3) . ?
C37 C42 1.408(3) . ?
C38 C39 1.393(3) . ?
C38 C48 1.505(3) . ?
C39 C40 1.382(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.388(3) . ?
C40 C47 1.508(3) . ?
C41 C42 1.392(3) . ?
C41 H41 0.9500 . ?
C42 C46 1.507(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
Ga1 N3 1.9647(16) . ?
Ga1 Cl3 2.1369(6) . ?
Ga1 Cl4 2.1445(7) . ?
Ga1 Cl2 2.1553(7) . ?
Ga2 N3 1.9808(16) . ?
Ga2 Cl6 2.1366(6) . ?
Ga2 Cl5 2.1478(6) . ?
Ga2 Cl7 2.1482(6) . ?
N3 N4 1.252(2) . ?
N4 N5 1.121(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 As1 As2 N6 76.2(5) . . . . ?
N2 As1 As2 N6 -95.4(5) . . . . ?
N2 As1 As2 N1 -171.62(10) . . . . ?
N1 As1 As2 N2 171.62(10) . . . . ?
N1 As1 As2 Cl1 78.07(8) . . . . ?
N2 As1 As2 Cl1 -93.54(8) . . . . ?
N6 As2 Cl1 N7 -119(15) . . . . ?
N1 As2 Cl1 N7 -135.7(3) . . . . ?
N2 As2 Cl1 N7 147.0(3) . . . . ?
As1 As2 Cl1 N7 -173.0(3) . . . . ?
N6 As2 Cl1 N8 -120(15) . . . . ?
N1 As2 Cl1 N8 -137.1(2) . . . . ?
N2 As2 Cl1 N8 145.6(2) . . . . ?
As1 As2 Cl1 N8 -174.4(2) . . . . ?
N1 As2 N6 N7 -139.5(10) . . . . ?
N2 As2 N6 N7 143.7(9) . . . . ?
Cl1 As2 N6 N7 57(15) . . . . ?
As1 As2 N6 N7 -176.4(9) . . . . ?
As2 Cl1 N7 N8 -174.4(16) . . . . ?
N8 Cl1 N7 N6 -179(2) . . . . ?
As2 Cl1 N7 N6 7.0(19) . . . . ?
As2 N6 N7 Cl1 -170(3) . . . . ?
As2 N6 N7 N8 -179(100) . . . . ?
N6 N7 N8 Cl1 7(13) . . . . ?
As2 Cl1 N8 N7 5.8(16) . . . . ?
N2 As1 N1 C25 -163.67(17) . . . . ?
As2 As1 N1 C25 -169.2(2) . . . . ?
N2 As1 N1 As2 5.57(7) . . . . ?
N6 As2 N1 C25 61.0(5) . . . . ?
N2 As2 N1 C25 164.29(16) . . . . ?
Cl1 As2 N1 C25 61.61(15) . . . . ?
As1 As2 N1 C25 169.67(19) . . . . ?
N6 As2 N1 As1 -108.7(5) . . . . ?
N2 As2 N1 As1 -5.39(7) . . . . ?
Cl1 As2 N1 As1 -108.07(7) . . . . ?
N1 As1 N2 C1 -156.00(15) . . . . ?
As2 As1 N2 C1 -150.46(18) . . . . ?
N1 As1 N2 As2 -5.54(7) . . . . ?
N6 As2 N2 C1 -115.6(5) . . . . ?
N1 As2 N2 C1 155.61(16) . . . . ?
Cl1 As2 N2 C1 -113.37(14) . . . . ?
As1 As2 N2 C1 150.30(18) . . . . ?
N6 As2 N2 As1 94.1(5) . . . . ?
N1 As2 N2 As1 5.31(7) . . . . ?
Cl1 As2 N2 As1 96.33(7) . . . . ?
As1 N2 C1 C6 -163.86(13) . . . . ?
As2 N2 C1 C6 53.2(2) . . . . ?
As1 N2 C1 C2 16.6(2) . . . . ?
As2 N2 C1 C2 -126.39(16) . . . . ?
C6 C1 C2 C3 4.5(3) . . . . ?
N2 C1 C2 C3 -175.95(17) . . . . ?
C6 C1 C2 C13 -173.88(17) . . . . ?
N2 C1 C2 C13 5.7(3) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
C13 C2 C3 C4 177.02(18) . . . . ?
C2 C3 C4 C5 -2.5(3) . . . . ?
C3 C4 C5 C6 3.3(3) . . . . ?
C4 C5 C6 C1 -0.1(3) . . . . ?
C4 C5 C6 C7 -177.25(18) . . . . ?
C2 C1 C6 C5 -3.7(3) . . . . ?
N2 C1 C6 C5 176.68(16) . . . . ?
C2 C1 C6 C7 173.28(17) . . . . ?
N2 C1 C6 C7 -6.3(3) . . . . ?
C5 C6 C7 C8 -95.9(2) . . . . ?
C1 C6 C7 C8 87.1(2) . . . . ?
C5 C6 C7 C12 79.8(2) . . . . ?
C1 C6 C7 C12 -97.2(2) . . . . ?
C12 C7 C8 C9 -1.3(3) . . . . ?
C6 C7 C8 C9 174.37(16) . . . . ?
C12 C7 C8 C19 176.78(17) . . . . ?
C6 C7 C8 C19 -7.6(3) . . . . ?
C7 C8 C9 C10 1.3(3) . . . . ?
C19 C8 C9 C10 -176.77(18) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C8 C9 C10 C20 178.82(19) . . . . ?
C9 C10 C11 C12 -2.1(3) . . . . ?
C20 C10 C11 C12 179.4(2) . . . . ?
C10 C11 C12 C7 2.1(3) . . . . ?
C10 C11 C12 C21 -176.35(19) . . . . ?
C8 C7 C12 C11 -0.4(3) . . . . ?
C6 C7 C12 C11 -176.10(17) . . . . ?
C8 C7 C12 C21 178.05(18) . . . . ?
C6 C7 C12 C21 2.3(3) . . . . ?
C3 C2 C13 C14 73.0(2) . . . . ?
C1 C2 C13 C14 -108.7(2) . . . . ?
C3 C2 C13 C18 -109.0(2) . . . . ?
C1 C2 C13 C18 69.3(2) . . . . ?
C18 C13 C14 C15 -2.3(3) . . . . ?
C2 C13 C14 C15 175.75(16) . . . . ?
C18 C13 C14 C24 179.19(18) . . . . ?
C2 C13 C14 C24 -2.8(3) . . . . ?
C13 C14 C15 C16 -0.5(3) . . . . ?
C24 C14 C15 C16 178.03(17) . . . . ?
C14 C15 C16 C17 1.9(3) . . . . ?
C14 C15 C16 C23 -179.76(17) . . . . ?
C15 C16 C17 C18 -0.4(3) . . . . ?
C23 C16 C17 C18 -178.78(17) . . . . ?
C16 C17 C18 C13 -2.3(3) . . . . ?
C16 C17 C18 C22 175.68(17) . . . . ?
C14 C13 C18 C17 3.7(3) . . . . ?
C2 C13 C18 C17 -174.38(16) . . . . ?
C14 C13 C18 C22 -174.31(17) . . . . ?
C2 C13 C18 C22 7.6(3) . . . . ?
As1 N1 C25 C26 -159.41(14) . . . . ?
As2 N1 C25 C26 34.0(2) . . . . ?
As1 N1 C25 C30 20.9(3) . . . . ?
As2 N1 C25 C30 -145.68(14) . . . . ?
C30 C25 C26 C27 2.1(3) . . . . ?
N1 C25 C26 C27 -177.52(17) . . . . ?
C30 C25 C26 C37 -178.25(17) . . . . ?
N1 C25 C26 C37 2.1(3) . . . . ?
C25 C26 C27 C28 -0.5(3) . . . . ?
C37 C26 C27 C28 179.91(19) . . . . ?
C26 C27 C28 C29 -1.1(3) . . . . ?
C27 C28 C29 C30 1.1(3) . . . . ?
C28 C29 C30 C25 0.5(3) . . . . ?
C28 C29 C30 C31 -175.94(18) . . . . ?
C26 C25 C30 C29 -2.2(3) . . . . ?
N1 C25 C30 C29 177.50(16) . . . . ?
C26 C25 C30 C31 174.41(16) . . . . ?
N1 C25 C30 C31 -5.9(3) . . . . ?
C29 C30 C31 C36 79.4(2) . . . . ?
C25 C30 C31 C36 -97.1(2) . . . . ?
C29 C30 C31 C32 -104.7(2) . . . . ?
C25 C30 C31 C32 78.9(2) . . . . ?
C36 C31 C32 C33 3.2(3) . . . . ?
C30 C31 C32 C33 -172.77(17) . . . . ?
C36 C31 C32 C43 -174.83(17) . . . . ?
C30 C31 C32 C43 9.2(3) . . . . ?
C31 C32 C33 C34 -1.2(3) . . . . ?
C43 C32 C33 C34 176.83(19) . . . . ?
C32 C33 C34 C35 -1.4(3) . . . . ?
C32 C33 C34 C44 -179.59(19) . . . . ?
C33 C34 C35 C36 2.0(3) . . . . ?
C44 C34 C35 C36 -179.77(18) . . . . ?
C34 C35 C36 C31 -0.1(3) . . . . ?
C34 C35 C36 C45 179.43(18) . . . . ?
C32 C31 C36 C35 -2.6(3) . . . . ?
C30 C31 C36 C35 173.49(16) . . . . ?
C32 C31 C36 C45 177.95(17) . . . . ?
C30 C31 C36 C45 -6.0(3) . . . . ?
C27 C26 C37 C38 68.8(3) . . . . ?
C25 C26 C37 C38 -110.8(2) . . . . ?
C27 C26 C37 C42 -111.6(2) . . . . ?
C25 C26 C37 C42 68.8(2) . . . . ?
C42 C37 C38 C39 -3.8(3) . . . . ?
C26 C37 C38 C39 175.87(18) . . . . ?
C42 C37 C38 C48 173.99(19) . . . . ?
C26 C37 C38 C48 -6.4(3) . . . . ?
C37 C38 C39 C40 1.0(3) . . . . ?
C48 C38 C39 C40 -176.8(2) . . . . ?
C38 C39 C40 C41 1.4(3) . . . . ?
C38 C39 C40 C47 179.3(2) . . . . ?
C39 C40 C41 C42 -1.0(3) . . . . ?
C47 C40 C41 C42 -178.9(2) . . . . ?
C40 C41 C42 C37 -1.7(3) . . . . ?
C40 C41 C42 C46 176.06(18) . . . . ?
C38 C37 C42 C41 4.1(3) . . . . ?
C26 C37 C42 C41 -175.52(17) . . . . ?
C38 C37 C42 C46 -173.61(18) . . . . ?
C26 C37 C42 C46 6.8(3) . . . . ?
Cl3 Ga1 N3 N4 108.63(13) . . . . ?
Cl4 Ga1 N3 N4 -130.09(13) . . . . ?
Cl2 Ga1 N3 N4 -10.64(14) . . . . ?
Cl3 Ga1 N3 Ga2 -83.86(9) . . . . ?
Cl4 Ga1 N3 Ga2 37.42(10) . . . . ?
Cl2 Ga1 N3 Ga2 156.86(8) . . . . ?
Cl6 Ga2 N3 N4 -151.46(12) . . . . ?
Cl5 Ga2 N3 N4 -29.44(13) . . . . ?
Cl7 Ga2 N3 N4 86.44(13) . . . . ?
Cl6 Ga2 N3 Ga1 40.69(10) . . . . ?
Cl5 Ga2 N3 Ga1 162.72(8) . . . . ?
Cl7 Ga2 N3 Ga1 -81.41(9) . . . . ?
Ga1 N3 N4 N5 -146(11) . . . . ?
Ga2 N3 N4 N5 45(11) . . . . ?
