#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:33:06 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179066 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/28/4302862.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_4302862
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 Cl1 N2 +, Cl4 Ga -'
_chemical_formula_sum            'C48 H50 As2 Cl5 Ga N2'
_chemical_formula_weight         1051.71
_chemical_name_systematic
;
1-chloro-2,4-bis[2,4-bis-(2,4,6-trimethylphenyl)phenyl]-cyclo-1,3-diarsa
-2,4-diazenium tetrachlorogallate
;
_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                 112.23(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.932(3)
_cell_length_b                   18.372(4)
_cell_length_c                   18.318(4)
_cell_measurement_reflns_used    5614
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      50.694
_cell_measurement_theta_min      4.959
_cell_volume                     4652(2)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker-Nonius Apex X8-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  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0567
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            60730
_diffrn_reflns_theta_full        29.67
_diffrn_reflns_theta_max         29.67
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    2.326
_exptl_absorpt_correction_T_max  0.8541
_exptl_absorpt_correction_T_min  0.4416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         13091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0374
_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)+(0.0326P)²+1.0225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0800
_reflns_number_gt                9166
_reflns_number_total             13091
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic900821h_si_002_07.cif
_cod_data_source_block           tern2as2cl_gacl4
_cod_original_cell_volume        4651.6(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4302862
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 0.149073(17) 0.310336(12) 0.344093(13) 0.01858(6) Uani 1 1 d . . .
As2 As 0.326982(17) 0.270939(12) 0.469675(13) 0.01774(6) Uani 1 1 d . . .
N1 N 0.23827(13) 0.35098(9) 0.43041(10) 0.0165(4) Uani 1 1 d . . .
N2 N 0.22811(13) 0.23129(9) 0.37903(10) 0.0170(4) Uani 1 1 d . . .
Cl1 Cl 0.27080(5) 0.24670(3) 0.56098(3) 0.02915(14) Uani 1 1 d . . .
C1 C 0.23846(16) 0.41523(12) 0.47323(12) 0.0181(5) Uani 1 1 d . . .
C2 C 0.15176(17) 0.45214(12) 0.46022(13) 0.0206(5) Uani 1 1 d . . .
C3 C 0.15345(19) 0.51225(13) 0.50686(14) 0.0270(6) Uani 1 1 d . . .
H3 H 0.0948 0.5372 0.4992 0.032 Uiso 1 1 calc R . .
C4 C 0.23867(19) 0.53637(13) 0.56397(14) 0.0283(6) Uani 1 1 d . . .
H4 H 0.2385 0.5771 0.5959 0.034 Uiso 1 1 calc R . .
C5 C 0.32432(18) 0.50093(12) 0.57441(13) 0.0246(5) Uani 1 1 d . . .
H5 H 0.3829 0.5178 0.6136 0.029 Uiso 1 1 calc R . .
C6 C 0.32650(16) 0.44102(12) 0.52867(12) 0.0184(5) Uani 1 1 d . . .
C7 C 0.41943(16) 0.40601(12) 0.53556(13) 0.0196(5) Uani 1 1 d . . .
C8 C 0.44904(17) 0.41029(12) 0.47102(13) 0.0209(5) Uani 1 1 d . . .
C9 C 0.53204(17) 0.37403(13) 0.47510(14) 0.0258(5) Uani 1 1 d . . .
H9 H 0.5505 0.3752 0.4308 0.031 Uiso 1 1 calc R . .
C10 C 0.58931(18) 0.33591(13) 0.54229(15) 0.0284(6) Uani 1 1 d . . .
C11 C 0.56112(18) 0.33414(13) 0.60590(14) 0.0274(6) Uani 1 1 d . . .
H11 H 0.5999 0.3084 0.6520 0.033 Uiso 1 1 calc R . .
C12 C 0.47762(17) 0.36888(12) 0.60459(13) 0.0223(5) Uani 1 1 d . . .
C13 C 0.06123(16) 0.42972(12) 0.39455(13) 0.0207(5) Uani 1 1 d . . .
C14 C 0.00008(17) 0.37665(13) 0.40531(13) 0.0228(5) Uani 1 1 d . . .
C15 C -0.08170(18) 0.35574(13) 0.34172(14) 0.0267(5) Uani 1 1 d . . .
H15 H -0.1226 0.3193 0.3491 0.032 Uiso 1 1 calc R . .
C16 C -0.10565(18) 0.38649(14) 0.26751(14) 0.0278(6) Uani 1 1 d . . .
C17 C -0.04458(18) 0.43956(13) 0.25836(14) 0.0275(6) Uani 1 1 d . . .
H17 H -0.0609 0.4619 0.2082 0.033 Uiso 1 1 calc R . .
C18 C 0.03935(17) 0.46124(12) 0.31959(13) 0.0233(5) Uani 1 1 d . . .
C19 C 0.39383(18) 0.45517(13) 0.39856(13) 0.0253(5) Uani 1 1 d . . .
H19A H 0.4333 0.4612 0.3667 0.038 Uiso 1 1 calc R . .
H19B H 0.3791 0.5031 0.4148 0.038 Uiso 1 1 calc R . .
H19C H 0.3334 0.4303 0.3673 0.038 Uiso 1 1 calc R . .
C20 C 0.6824(2) 0.30096(16) 0.54687(19) 0.0452(8) Uani 1 1 d . . .
H20A H 0.7361 0.3349 0.5714 0.068 Uiso 1 1 calc R . .
H20B H 0.6783 0.2888 0.4936 0.068 Uiso 1 1 calc R . .
H20C H 0.6934 0.2565 0.5786 0.068 Uiso 1 1 calc R . .
C21 C 0.45293(19) 0.36639(14) 0.67707(13) 0.0305(6) Uani 1 1 d . . .
H21A H 0.4793 0.3218 0.7067 0.046 Uiso 1 1 calc R . .
H21B H 0.3825 0.3670 0.6613 0.046 Uiso 1 1 calc R . .
H21C H 0.4810 0.4088 0.7103 0.046 Uiso 1 1 calc R . .
C22 C 0.02281(19) 0.34108(14) 0.48469(14) 0.0305(6) Uani 1 1 d . . .
H22A H -0.0333 0.3128 0.4838 0.046 Uiso 1 1 calc R . .
H22B H 0.0378 0.3787 0.5255 0.046 Uiso 1 1 calc R . .
H22C H 0.0787 0.3087 0.4962 0.046 Uiso 1 1 calc R . .
C23 C -0.1944(2) 0.36216(17) 0.19901(16) 0.0425(7) Uani 1 1 d . . .
H23A H -0.2113 0.3988 0.1570 0.064 Uiso 1 1 calc R . .
H23B H -0.2484 0.3563 0.2165 0.064 Uiso 1 1 calc R . .
H23C H -0.1813 0.3156 0.1789 0.064 Uiso 1 1 calc R . .
C24 C 0.10615(19) 0.51548(14) 0.30505(15) 0.0325(6) Uani 1 1 d . . .
H24A H 0.1597 0.4897 0.2979 0.049 Uiso 1 1 calc R . .
H24B H 0.1319 0.5484 0.3503 0.049 Uiso 1 1 calc R . .
H24C H 0.0704 0.5437 0.2575 0.049 Uiso 1 1 calc R . .
C25 C 0.23998(16) 0.17152(12) 0.33443(13) 0.0176(5) Uani 1 1 d . . .
C26 C 0.29471(16) 0.11092(12) 0.37288(13) 0.0199(5) Uani 1 1 d . . .
C27 C 0.30131(19) 0.05191(13) 0.32748(14) 0.0275(6) Uani 1 1 d . . .
H27 H 0.3374 0.0103 0.3529 0.033 Uiso 1 1 calc R . .
C28 C 0.25638(19) 0.05268(13) 0.24622(15) 0.0310(6) Uani 1 1 d . . .
H28 H 0.2591 0.0111 0.2163 0.037 Uiso 1 1 calc R . .
C29 C 0.20759(18) 0.11415(13) 0.20890(13) 0.0254(5) Uani 1 1 d . . .
H29 H 0.1791 0.1154 0.1529 0.031 Uiso 1 1 calc R . .
C30 C 0.19937(16) 0.17429(12) 0.25180(12) 0.0184(5) Uani 1 1 d . . .
C31 C 0.35107(16) 0.10812(12) 0.46003(13) 0.0195(5) Uani 1 1 d . . .
C32 C 0.30726(17) 0.08182(12) 0.51003(13) 0.0230(5) Uani 1 1 d . . .
C33 C 0.36471(19) 0.07284(13) 0.58936(14) 0.0290(6) Uani 1 1 d . . .
H33 H 0.3361 0.0536 0.6236 0.035 Uiso 1 1 calc R . .
C34 C 0.4615(2) 0.09071(14) 0.62036(14) 0.0324(6) Uani 1 1 d . . .
C35 C 0.50321(19) 0.11711(14) 0.56973(15) 0.0325(6) Uani 1 1 d . . .
H35 H 0.5696 0.1304 0.5904 0.039 Uiso 1 1 calc R . .
C36 C 0.45004(18) 0.12458(13) 0.48920(14) 0.0257(5) Uani 1 1 d . . .
C37 C 0.15449(16) 0.24298(12) 0.21088(12) 0.0179(5) Uani 1 1 d . . .
C38 C 0.05391(17) 0.24907(12) 0.17028(13) 0.0208(5) Uani 1 1 d . . .
C39 C 0.01662(18) 0.31389(13) 0.13187(13) 0.0250(5) Uani 1 1 d . . .
H39 H -0.0511 0.3174 0.1028 0.030 Uiso 1 1 calc R . .
C40 C 0.07431(18) 0.37363(13) 0.13430(13) 0.0244(5) Uani 1 1 d . . .
C41 C 0.17305(17) 0.36767(12) 0.17693(13) 0.0226(5) Uani 1 1 d . . .
H41 H 0.2132 0.4088 0.1809 0.027 Uiso 1 1 calc R . .
C42 C 0.21509(16) 0.30294(12) 0.21418(12) 0.0200(5) Uani 1 1 d . . .
C43 C 0.20099(19) 0.06539(15) 0.47917(16) 0.0350(6) Uani 1 1 d . . .
H43A H 0.1859 0.0372 0.5185 0.053 Uiso 1 1 calc R . .
H43B H 0.1832 0.0371 0.4303 0.053 Uiso 1 1 calc R . .
H43C H 0.1644 0.1111 0.4685 0.053 Uiso 1 1 calc R . .
C44 C 0.5211(2) 0.08198(18) 0.70758(15) 0.0489(8) Uani 1 1 d . . .
H44A H 0.5366 0.1301 0.7323 0.073 Uiso 1 1 calc R . .
H44B H 0.5812 0.0561 0.7146 0.073 Uiso 1 1 calc R . .
H44C H 0.4841 0.0541 0.7323 0.073 Uiso 1 1 calc R . .
C45 C 0.5001(2) 0.14949(16) 0.43549(16) 0.0394(7) Uani 1 1 d . . .
H45A H 0.5681 0.1604 0.4671 0.059 Uiso 1 1 calc R . .
H45B H 0.4682 0.1933 0.4070 0.059 Uiso 1 1 calc R . .
H45C H 0.4966 0.1108 0.3976 0.059 Uiso 1 1 calc R . .
C46 C -0.01350(18) 0.18809(14) 0.17020(15) 0.0307(6) Uani 1 1 d . . .
H46A H -0.0198 0.1861 0.2215 0.046 Uiso 1 1 calc R . .
H46B H 0.0126 0.1418 0.1604 0.046 Uiso 1 1 calc R . .
H46C H -0.0772 0.1966 0.1287 0.046 Uiso 1 1 calc R . .
C47 C 0.0315(2) 0.44210(14) 0.08943(16) 0.0351(6) Uani 1 1 d . . .
H47A H 0.0274 0.4374 0.0349 0.053 Uiso 1 1 calc R . .
H47B H 0.0728 0.4837 0.1146 0.053 Uiso 1 1 calc R . .
H47C H -0.0334 0.4497 0.0896 0.053 Uiso 1 1 calc R . .
C48 C 0.32362(17) 0.29754(13) 0.25476(13) 0.0243(5) Uani 1 1 d . . .
H48A H 0.3540 0.3375 0.2371 0.036 Uiso 1 1 calc R . .
H48B H 0.3456 0.2509 0.2416 0.036 Uiso 1 1 calc R . .
H48C H 0.3417 0.3008 0.3120 0.036 Uiso 1 1 calc R . .
Ga Ga -0.22742(2) 0.350589(15) -0.135308(16) 0.02916(8) Uani 1 1 d . . .
Cl2 Cl -0.23029(5) 0.37383(4) -0.02039(4) 0.04322(18) Uani 1 1 d . . .
Cl3 Cl -0.29366(5) 0.43850(4) -0.21724(4) 0.04080(17) Uani 1 1 d . . .
Cl4 Cl -0.30850(5) 0.25034(4) -0.17783(4) 0.04289(18) Uani 1 1 d . . .
Cl5 Cl -0.07802(6) 0.33946(4) -0.12545(5) 0.0511(2) 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 81.77(8) . . ?
N1 As1 As2 41.23(6) . . ?
N2 As1 As2 40.55(5) . . ?
N2 As2 N1 76.66(8) . . ?
N2 As2 Cl1 101.22(6) . . ?
N1 As2 Cl1 91.86(6) . . ?
N2 As2 As1 38.69(5) . . ?
N1 As2 As1 37.99(5) . . ?
Cl1 As2 As1 99.09(3) . . ?
C1 N1 As1 132.69(15) . . ?
C1 N1 As2 124.90(14) . . ?
As1 N1 As2 100.78(8) . . ?
C25 N2 As1 128.17(14) . . ?
C25 N2 As2 125.06(14) . . ?
As1 N2 As2 100.76(8) . . ?
C2 C1 C6 120.8(2) . . ?
C2 C1 N1 120.1(2) . . ?
C6 C1 N1 119.1(2) . . ?
C3 C2 C1 118.7(2) . . ?
C3 C2 C13 121.1(2) . . ?
C1 C2 C13 120.16(19) . . ?
C4 C3 C2 121.2(2) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 121.4(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 118.3(2) . . ?
C5 C6 C7 121.6(2) . . ?
C1 C6 C7 120.14(19) . . ?
C12 C7 C8 119.7(2) . . ?
C12 C7 C6 121.5(2) . . ?
C8 C7 C6 118.8(2) . . ?
C9 C8 C7 119.0(2) . . ?
C9 C8 C19 119.3(2) . . ?
C7 C8 C19 121.7(2) . . ?
C8 C9 C10 121.8(2) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 H9 119.1 . . ?
C11 C10 C9 118.4(2) . . ?
C11 C10 C20 120.9(2) . . ?
C9 C10 C20 120.6(2) . . ?
C10 C11 C12 122.1(2) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C7 118.8(2) . . ?
C11 C12 C21 119.1(2) . . ?
C7 C12 C21 122.1(2) . . ?
C14 C13 C18 120.0(2) . . ?
C14 C13 C2 121.4(2) . . ?
C18 C13 C2 118.6(2) . . ?
C15 C14 C13 119.3(2) . . ?
C15 C14 C22 119.7(2) . . ?
C13 C14 C22 121.0(2) . . ?
C14 C15 C16 121.9(2) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C17 C16 C15 117.8(2) . . ?
C17 C16 C23 121.3(2) . . ?
C15 C16 C23 120.9(2) . . ?
C18 C17 C16 122.5(2) . . ?
C18 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
C17 C18 C13 118.4(2) . . ?
C17 C18 C24 120.3(2) . . ?
C13 C18 C24 121.3(2) . . ?
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 . . ?
C14 C22 H22A 109.5 . . ?
C14 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C14 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 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C30 C25 C26 120.2(2) . . ?
C30 C25 N2 119.74(19) . . ?
C26 C25 N2 120.06(19) . . ?
C27 C26 C25 118.5(2) . . ?
C27 C26 C31 118.1(2) . . ?
C25 C26 C31 123.24(19) . . ?
C28 C27 C26 121.3(2) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C29 C28 C27 119.5(2) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 121.0(2) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C25 119.2(2) . . ?
C29 C30 C37 120.55(19) . . ?
C25 C30 C37 120.12(19) . . ?
C32 C31 C36 120.8(2) . . ?
C32 C31 C26 119.8(2) . . ?
C36 C31 C26 119.0(2) . . ?
C33 C32 C31 118.0(2) . . ?
C33 C32 C43 121.1(2) . . ?
C31 C32 C43 120.9(2) . . ?
C34 C33 C32 122.6(2) . . ?
C34 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
C33 C34 C35 118.3(2) . . ?
C33 C34 C44 121.0(3) . . ?
C35 C34 C44 120.7(3) . . ?
C34 C35 C36 121.5(2) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C35 C36 C31 118.6(2) . . ?
C35 C36 C45 119.6(2) . . ?
C31 C36 C45 121.8(2) . . ?
C38 C37 C42 120.0(2) . . ?
C38 C37 C30 121.4(2) . . ?
C42 C37 C30 118.7(2) . . ?
C39 C38 C37 118.7(2) . . ?
C39 C38 C46 119.9(2) . . ?
C37 C38 C46 121.4(2) . . ?
C40 C39 C38 122.5(2) . . ?
C40 C39 H39 118.7 . . ?
C38 C39 H39 118.7 . . ?
C39 C40 C41 118.1(2) . . ?
C39 C40 C47 120.9(2) . . ?
C41 C40 C47 120.9(2) . . ?
C40 C41 C42 121.9(2) . . ?
C40 C41 H41 119.1 . . ?
C42 C41 H41 119.1 . . ?
C41 C42 C37 118.8(2) . . ?
C41 C42 C48 119.8(2) . . ?
C37 C42 C48 121.4(2) . . ?
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 . . ?
C38 C46 H46A 109.5 . . ?
C38 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C38 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 . . ?
C42 C48 H48A 109.5 . . ?
C42 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C42 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Cl2 Ga Cl3 110.73(3) . . ?
Cl2 Ga Cl5 109.54(4) . . ?
Cl3 Ga Cl5 108.15(4) . . ?
Cl2 Ga Cl4 107.55(3) . . ?
Cl3 Ga Cl4 109.59(4) . . ?
Cl5 Ga Cl4 111.30(3) . . ?
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 1.7994(18) . ?
As1 N2 1.8275(17) . ?
As1 As2 2.8720(12) . ?
As2 N2 1.9006(19) . ?
As2 N1 1.9270(17) . ?
As2 Cl1 2.1820(8) . ?
N1 C1 1.417(3) . ?
N2 C25 1.419(3) . ?
C1 C2 1.400(3) . ?
C1 C6 1.405(3) . ?
C2 C3 1.391(3) . ?
C2 C13 1.488(3) . ?
C3 C4 1.379(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 1.491(3) . ?
C7 C12 1.410(3) . ?
C7 C8 1.412(3) . ?
C8 C9 1.384(3) . ?
C8 C19 1.514(3) . ?
C9 C10 1.393(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(4) . ?
C10 C20 1.504(4) . ?
C11 C12 1.393(3) . ?
C11 H11 0.9500 . ?
C12 C21 1.507(3) . ?
C13 C14 1.400(3) . ?
C13 C18 1.410(3) . ?
C14 C15 1.385(3) . ?
C14 C22 1.511(3) . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(4) . ?
C16 C23 1.508(3) . ?
C17 C18 1.387(3) . ?
C17 H17 0.9500 . ?
C18 C24 1.503(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 C30 1.402(3) . ?
C25 C26 1.403(3) . ?
C26 C27 1.392(3) . ?
C26 C31 1.497(3) . ?
C27 C28 1.382(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.377(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(3) . ?
C29 H29 0.9500 . ?
C30 C37 1.491(3) . ?
C31 C32 1.398(3) . ?
C31 C36 1.401(3) . ?
C32 C33 1.390(3) . ?
C32 C43 1.500(3) . ?
C33 C34 1.378(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(4) . ?
C34 C44 1.515(4) . ?
C35 C36 1.393(3) . ?
C35 H35 0.9500 . ?
C36 C45 1.515(4) . ?
C37 C38 1.406(3) . ?
C37 C42 1.412(3) . ?
C38 C39 1.388(3) . ?
C38 C46 1.506(3) . ?
C39 C40 1.386(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.387(3) . ?
C40 C47 1.506(3) . ?
C41 C42 1.396(3) . ?
C41 H41 0.9500 . ?
C42 C48 1.509(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 . ?
Ga Cl2 2.1642(9) . ?
Ga Cl3 2.1716(8) . ?
Ga Cl5 2.1785(9) . ?
Ga Cl4 2.1797(8) . ?
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 N2 177.91(12) . . . . ?
N2 As1 As2 N1 -177.91(12) . . . . ?
N1 As1 As2 Cl1 81.29(9) . . . . ?
N2 As1 As2 Cl1 -96.62(9) . . . . ?
N2 As1 N1 C1 -164.1(2) . . . . ?
As2 As1 N1 C1 -165.5(2) . . . . ?
N2 As1 N1 As2 1.37(8) . . . . ?
N2 As2 N1 C1 165.66(19) . . . . ?
Cl1 As2 N1 C1 64.57(17) . . . . ?
As1 As2 N1 C1 167.0(2) . . . . ?
N2 As2 N1 As1 -1.34(8) . . . . ?
Cl1 As2 N1 As1 -102.43(7) . . . . ?
N1 As1 N2 C25 -154.7(2) . . . . ?
As2 As1 N2 C25 -153.3(2) . . . . ?
N1 As1 N2 As2 -1.39(8) . . . . ?
N1 As2 N2 C25 155.73(18) . . . . ?
Cl1 As2 N2 C25 -115.02(16) . . . . ?
As1 As2 N2 C25 154.4(2) . . . . ?
N1 As2 N2 As1 1.32(8) . . . . ?
Cl1 As2 N2 As1 90.58(7) . . . . ?
As1 N1 C1 C2 13.7(3) . . . . ?
As2 N1 C1 C2 -148.85(17) . . . . ?
As1 N1 C1 C6 -166.45(16) . . . . ?
As2 N1 C1 C6 31.0(3) . . . . ?
C6 C1 C2 C3 -4.1(3) . . . . ?
N1 C1 C2 C3 175.8(2) . . . . ?
C6 C1 C2 C13 172.3(2) . . . . ?
N1 C1 C2 C13 -7.8(3) . . . . ?
C1 C2 C3 C4 1.2(3) . . . . ?
C13 C2 C3 C4 -175.2(2) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C3 C4 C5 C6 -0.3(4) . . . . ?
C4 C5 C6 C1 -2.5(3) . . . . ?
C4 C5 C6 C7 175.4(2) . . . . ?
C2 C1 C6 C5 4.7(3) . . . . ?
N1 C1 C6 C5 -175.15(19) . . . . ?
C2 C1 C6 C7 -173.2(2) . . . . ?
N1 C1 C6 C7 6.9(3) . . . . ?
C5 C6 C7 C12 67.0(3) . . . . ?
C1 C6 C7 C12 -115.1(2) . . . . ?
C5 C6 C7 C8 -113.2(2) . . . . ?
C1 C6 C7 C8 64.7(3) . . . . ?
C12 C7 C8 C9 3.9(3) . . . . ?
C6 C7 C8 C9 -175.9(2) . . . . ?
C12 C7 C8 C19 -174.4(2) . . . . ?
C6 C7 C8 C19 5.7(3) . . . . ?
C7 C8 C9 C10 -2.7(3) . . . . ?
C19 C8 C9 C10 175.7(2) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C8 C9 C10 C20 -176.1(2) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
C20 C10 C11 C12 177.0(2) . . . . ?
C10 C11 C12 C7 1.0(4) . . . . ?
C10 C11 C12 C21 -178.3(2) . . . . ?
C8 C7 C12 C11 -3.1(3) . . . . ?
C6 C7 C12 C11 176.8(2) . . . . ?
C8 C7 C12 C21 176.2(2) . . . . ?
C6 C7 C12 C21 -4.0(3) . . . . ?
C3 C2 C13 C14 -94.6(3) . . . . ?
C1 C2 C13 C14 89.0(3) . . . . ?
C3 C2 C13 C18 87.6(3) . . . . ?
C1 C2 C13 C18 -88.7(3) . . . . ?
C18 C13 C14 C15 -0.1(3) . . . . ?
C2 C13 C14 C15 -177.8(2) . . . . ?
C18 C13 C14 C22 178.9(2) . . . . ?
C2 C13 C14 C22 1.2(3) . . . . ?
C13 C14 C15 C16 -0.8(4) . . . . ?
C22 C14 C15 C16 -179.7(2) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C14 C15 C16 C23 179.3(2) . . . . ?
C15 C16 C17 C18 1.5(4) . . . . ?
C23 C16 C17 C18 -177.7(2) . . . . ?
C16 C17 C18 C13 -2.3(4) . . . . ?
C16 C17 C18 C24 176.0(2) . . . . ?
C14 C13 C18 C17 1.5(3) . . . . ?
C2 C13 C18 C17 179.3(2) . . . . ?
C14 C13 C18 C24 -176.8(2) . . . . ?
C2 C13 C18 C24 1.0(3) . . . . ?
As1 N2 C25 C30 10.3(3) . . . . ?
As2 N2 C25 C30 -137.00(18) . . . . ?
As1 N2 C25 C26 -171.67(17) . . . . ?
As2 N2 C25 C26 41.0(3) . . . . ?
C30 C25 C26 C27 -4.8(3) . . . . ?
N2 C25 C26 C27 177.2(2) . . . . ?
C30 C25 C26 C31 171.6(2) . . . . ?
N2 C25 C26 C31 -6.4(3) . . . . ?
C25 C26 C27 C28 0.8(4) . . . . ?
C31 C26 C27 C28 -175.8(2) . . . . ?
C26 C27 C28 C29 2.9(4) . . . . ?
C27 C28 C29 C30 -2.7(4) . . . . ?
C28 C29 C30 C25 -1.2(4) . . . . ?
C28 C29 C30 C37 174.3(2) . . . . ?
C26 C25 C30 C29 5.0(3) . . . . ?
N2 C25 C30 C29 -177.0(2) . . . . ?
C26 C25 C30 C37 -170.5(2) . . . . ?
N2 C25 C30 C37 7.5(3) . . . . ?
C27 C26 C31 C32 -93.3(3) . . . . ?
C25 C26 C31 C32 90.2(3) . . . . ?
C27 C26 C31 C36 79.8(3) . . . . ?
C25 C26 C31 C36 -96.6(3) . . . . ?
C36 C31 C32 C33 0.3(3) . . . . ?
C26 C31 C32 C33 173.3(2) . . . . ?
C36 C31 C32 C43 178.9(2) . . . . ?
C26 C31 C32 C43 -8.0(3) . . . . ?
C31 C32 C33 C34 1.9(4) . . . . ?
C43 C32 C33 C34 -176.8(2) . . . . ?
C32 C33 C34 C35 -1.5(4) . . . . ?
C32 C33 C34 C44 178.4(2) . . . . ?
C33 C34 C35 C36 -1.1(4) . . . . ?
C44 C34 C35 C36 179.1(2) . . . . ?
C34 C35 C36 C31 3.1(4) . . . . ?
C34 C35 C36 C45 -176.4(2) . . . . ?
C32 C31 C36 C35 -2.7(3) . . . . ?
C26 C31 C36 C35 -175.8(2) . . . . ?
C32 C31 C36 C45 176.8(2) . . . . ?
C26 C31 C36 C45 3.7(3) . . . . ?
C29 C30 C37 C38 74.6(3) . . . . ?
C25 C30 C37 C38 -109.9(3) . . . . ?
C29 C30 C37 C42 -106.0(3) . . . . ?
C25 C30 C37 C42 69.4(3) . . . . ?
C42 C37 C38 C39 2.1(3) . . . . ?
C30 C37 C38 C39 -178.6(2) . . . . ?
C42 C37 C38 C46 -175.8(2) . . . . ?
C30 C37 C38 C46 3.6(3) . . . . ?
C37 C38 C39 C40 -2.3(3) . . . . ?
C46 C38 C39 C40 175.6(2) . . . . ?
C38 C39 C40 C41 0.0(4) . . . . ?
C38 C39 C40 C47 177.8(2) . . . . ?
C39 C40 C41 C42 2.5(3) . . . . ?
C47 C40 C41 C42 -175.2(2) . . . . ?
C40 C41 C42 C37 -2.7(3) . . . . ?
C40 C41 C42 C48 175.5(2) . . . . ?
C38 C37 C42 C41 0.3(3) . . . . ?
C30 C37 C42 C41 -179.02(19) . . . . ?
C38 C37 C42 C48 -177.8(2) . . . . ?
C30 C37 C42 C48 2.8(3) . . . . ?
