#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:50:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179131 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/93/4309354.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_4309354
loop_
_publ_author_name
'Neil Burford'
'Jeff C. Landry'
'Michael J. Ferguson'
'Robert McDonald'
_publ_contact_author_address
;Department of Chemistry
Dalhousie University
Halifax, NS. CANADA
B3H 4J3
;
_publ_contact_author_email       neil.burford@dal.ca
_publ_contact_author_fax         902-494-1310
_publ_contact_author_name        'Neil Burford'
_publ_contact_author_phone       902-494-3190
_publ_section_title
;
Synthesis of cyclo-2,4,6-Triarsa-1,3,5-triazanes
from cyclo-2,4-Diarsa-1,3-diazanes Demonstrating the General Influence of
Substituent Steric Strain on the Relative Stability of Pnictazane Oligomers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5897
_journal_page_last               5902
_journal_paper_doi               10.1021/ic050532m
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C37 H53 As3 Cl8 Ga N3'
_chemical_formula_sum            'C37 H53 As3 Cl8 Ga N3'
_chemical_formula_weight         1117.90
_chemical_melting_point          456.5(15)
_chemical_name_common            'DippNAsCl Trimer Cation Gallate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.3630(10)
_cell_angle_beta                 81.2030(10)
_cell_angle_gamma                79.0670(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5083(5)
_cell_length_b                   14.0826(6)
_cell_length_c                   16.5909(8)
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.380
_cell_measurement_theta_min      2.190
_cell_volume                     2381.90(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18217
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.24
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.124
_exptl_absorpt_correction_T_max  0.4859
_exptl_absorpt_correction_T_min  0.3215
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   integration
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.620
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         9698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0264
_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)+(0.0359P)²+1.9445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                8572
_reflns_number_total             9698
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050532msi20050407_085836_3.cif
_cod_data_source_block           dal0446
_cod_depositor_comments
;
The following automatic conversions were performed:
_chemical_melting_point value '455-458' changed to '456.5(15)' - took
average value and fixed precision.
Automatic conversion script
Id: cif_fix_values 1391 2010-09-07 12:51:13Z saulius 
;
_cod_original_cell_volume        2381.91(19)
_cod_database_code               4309354
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.16559(2) 0.410690(17) -0.382310(14) 0.02406(6) Uani 1 1 d . . .
As2 As 0.23113(2) 0.384683(17) -0.190775(14) 0.02461(6) Uani 1 1 d . . .
As3 As 0.23505(2) 0.188852(16) -0.294938(13) 0.02108(6) Uani 1 1 d . . .
Cl1 Cl 0.34344(7) 0.46574(5) -0.43642(4) 0.04084(16) Uani 1 1 d . . .
Cl2 Cl 0.43922(6) 0.37060(5) -0.24493(4) 0.03839(15) Uani 1 1 d . . .
N1 N 0.14503(19) 0.43998(13) -0.27430(11) 0.0225(4) Uani 1 1 d . . .
N2 N 0.21884(19) 0.25610(14) -0.20360(11) 0.0223(4) Uani 1 1 d . . .
N3 N 0.23948(18) 0.27870(14) -0.37440(11) 0.0216(4) Uani 1 1 d . . .
C11 C 0.0566(2) 0.53190(17) -0.25424(14) 0.0250(5) Uani 1 1 d . . .
C12 C 0.1092(3) 0.61376(17) -0.24065(14) 0.0289(5) Uani 1 1 d . . .
C13 C 0.0209(3) 0.69932(19) -0.21868(16) 0.0370(6) Uani 1 1 d . . .
H13 H 0.0537 0.7548 -0.2069 0.044 Uiso 1 1 calc R . .
C14 C -0.1113(3) 0.7050(2) -0.21372(17) 0.0411(7) Uani 1 1 d . . .
H14 H -0.1691 0.7641 -0.1990 0.049 Uiso 1 1 calc R . .
C15 C -0.1609(3) 0.6252(2) -0.22997(17) 0.0373(6) Uani 1 1 d . . .
H15 H -0.2529 0.6306 -0.2277 0.045 Uiso 1 1 calc R . .
C16 C -0.0791(3) 0.53653(18) -0.24966(15) 0.0298(5) Uani 1 1 d . . .
C17 C 0.2552(3) 0.61350(19) -0.24922(16) 0.0346(6) Uani 1 1 d . . .
H17 H 0.3020 0.5496 -0.2718 0.042 Uiso 1 1 calc R . .
C18 C 0.3001(3) 0.6238(3) -0.1673(2) 0.0536(8) Uani 1 1 d . . .
H18A H 0.2776 0.5713 -0.1302 0.064 Uiso 1 1 calc R . .
H18B H 0.2563 0.6862 -0.1437 0.064 Uiso 1 1 calc R . .
H18C H 0.3952 0.6205 -0.1754 0.064 Uiso 1 1 calc R . .
C19 C 0.2951(4) 0.6922(2) -0.3097(2) 0.0585(9) Uani 1 1 d . . .
H19A H 0.2578 0.6890 -0.3599 0.070 Uiso 1 1 calc R . .
H19B H 0.3908 0.6820 -0.3224 0.070 Uiso 1 1 calc R . .
H19C H 0.2621 0.7559 -0.2854 0.070 Uiso 1 1 calc R . .
C20 C -0.1418(3) 0.4520(2) -0.26676(18) 0.0384(6) Uani 1 1 d . . .
H20 H -0.0721 0.3925 -0.2718 0.046 Uiso 1 1 calc R . .
C21 C -0.1980(3) 0.4676(3) -0.3472(2) 0.0545(8) Uani 1 1 d . . .
H21A H -0.2372 0.4121 -0.3569 0.065 Uiso 1 1 calc R . .
H21B H -0.1276 0.4742 -0.3921 0.065 Uiso 1 1 calc R . .
H21C H -0.2652 0.5265 -0.3443 0.065 Uiso 1 1 calc R . .
C22 C -0.2495(3) 0.4342(3) -0.1975(2) 0.0536(8) Uani 1 1 d . . .
H22A H -0.2917 0.3827 -0.2128 0.064 Uiso 1 1 calc R . .
H22B H -0.3148 0.4937 -0.1878 0.064 Uiso 1 1 calc R . .
H22C H -0.2108 0.4149 -0.1478 0.064 Uiso 1 1 calc R . .
C31 C 0.2226(2) 0.19834(17) -0.12817(14) 0.0249(5) Uani 1 1 d . . .
C32 C 0.3358(3) 0.13064(19) -0.11700(15) 0.0308(5) Uani 1 1 d . . .
C33 C 0.3342(3) 0.0775(2) -0.04399(17) 0.0417(7) Uani 1 1 d . . .
H33 H 0.4088 0.0302 -0.0358 0.050 Uiso 1 1 calc R . .
C34 C 0.2274(3) 0.0917(2) 0.01662(17) 0.0468(7) Uani 1 1 d . . .
H34 H 0.2289 0.0549 0.0660 0.056 Uiso 1 1 calc R . .
C35 C 0.1185(3) 0.1595(2) 0.00506(16) 0.0392(6) Uani 1 1 d . . .
H35 H 0.0459 0.1701 0.0475 0.047 Uiso 1 1 calc R . .
C36 C 0.1121(3) 0.21315(18) -0.06747(14) 0.0291(5) Uani 1 1 d . . .
C37 C 0.4609(3) 0.1108(2) -0.17864(16) 0.0336(6) Uani 1 1 d . . .
H37 H 0.4460 0.1523 -0.2281 0.040 Uiso 1 1 calc R . .
C38 C 0.5770(3) 0.1378(3) -0.1451(2) 0.0470(7) Uani 1 1 d . . .
H38A H 0.6538 0.1297 -0.1876 0.056 Uiso 1 1 calc R . .
H38B H 0.5968 0.0956 -0.0982 0.056 Uiso 1 1 calc R . .
H38C H 0.5548 0.2053 -0.1279 0.056 Uiso 1 1 calc R . .
C39 C 0.4909(3) 0.0055(2) -0.2047(2) 0.0480(7) Uani 1 1 d . . .
H39A H 0.4153 -0.0099 -0.2260 0.058 Uiso 1 1 calc R . .
H39B H 0.5092 -0.0367 -0.1576 0.058 Uiso 1 1 calc R . .
H39C H 0.5676 -0.0045 -0.2473 0.058 Uiso 1 1 calc R . .
C40 C -0.0138(3) 0.2844(2) -0.07558(16) 0.0337(6) Uani 1 1 d . . .
H40 H -0.0088 0.3088 -0.1333 0.040 Uiso 1 1 calc R . .
C41 C -0.0288(3) 0.3714(2) -0.01986(19) 0.0476(7) Uani 1 1 d . . .
H41A H -0.1104 0.4163 -0.0258 0.057 Uiso 1 1 calc R . .
H41B H 0.0456 0.4046 -0.0353 0.057 Uiso 1 1 calc R . .
H41C H -0.0311 0.3488 0.0370 0.057 Uiso 1 1 calc R . .
C42 C -0.1337(3) 0.2351(3) -0.05627(19) 0.0476(7) Uani 1 1 d . . .
H42A H -0.2123 0.2808 -0.0670 0.057 Uiso 1 1 calc R . .
H42B H -0.1441 0.2147 0.0013 0.057 Uiso 1 1 calc R . .
H42C H -0.1213 0.1784 -0.0907 0.057 Uiso 1 1 calc R . .
C51 C 0.2872(2) 0.23912(16) -0.45612(13) 0.0225(5) Uani 1 1 d . . .
C52 C 0.1973(2) 0.23700(17) -0.51057(14) 0.0263(5) Uani 1 1 d . . .
C53 C 0.2492(3) 0.2103(2) -0.59110(16) 0.0360(6) Uani 1 1 d . . .
H53 H 0.1914 0.2100 -0.6298 0.043 Uiso 1 1 calc R . .
C54 C 0.3817(3) 0.1847(2) -0.61507(16) 0.0408(7) Uani 1 1 d . . .
H54 H 0.4146 0.1683 -0.6702 0.049 Uiso 1 1 calc R . .
C55 C 0.4673(3) 0.1827(2) -0.55974(16) 0.0362(6) Uani 1 1 d . . .
H55 H 0.5586 0.1623 -0.5769 0.043 Uiso 1 1 calc R . .
C56 C 0.4230(2) 0.20982(18) -0.47887(15) 0.0285(5) Uani 1 1 d . . .
C57 C 0.0493(2) 0.25589(18) -0.48689(15) 0.0285(5) Uani 1 1 d . . .
H57 H 0.0283 0.2745 -0.4282 0.034 Uiso 1 1 calc R . .
C58 C -0.0022(3) 0.1623(2) -0.49623(19) 0.0426(7) Uani 1 1 d . . .
H58A H -0.0976 0.1740 -0.4805 0.051 Uiso 1 1 calc R . .
H58B H 0.0384 0.1113 -0.4610 0.051 Uiso 1 1 calc R . .
H58C H 0.0197 0.1419 -0.5532 0.051 Uiso 1 1 calc R . .
C59 C -0.0185(3) 0.3379(2) -0.53787(18) 0.0430(7) Uani 1 1 d . . .
H59A H 0.0125 0.3977 -0.5297 0.052 Uiso 1 1 calc R . .
H59B H -0.1135 0.3475 -0.5209 0.052 Uiso 1 1 calc R . .
H59C H 0.0019 0.3212 -0.5957 0.052 Uiso 1 1 calc R . .
C60 C 0.5225(3) 0.2036(2) -0.42076(17) 0.0375(6) Uani 1 1 d . . .
H60 H 0.4747 0.2285 -0.3669 0.045 Uiso 1 1 calc R . .
C61 C 0.5863(4) 0.0982(3) -0.4083(2) 0.0578(9) Uani 1 1 d . . .
H61A H 0.6552 0.0951 -0.3741 0.069 Uiso 1 1 calc R . .
H61B H 0.6245 0.0697 -0.4613 0.069 Uiso 1 1 calc R . .
H61C H 0.5199 0.0622 -0.3814 0.069 Uiso 1 1 calc R . .
C62 C 0.6263(3) 0.2645(3) -0.4491(2) 0.0557(9) Uani 1 1 d . . .
H62A H 0.5837 0.3304 -0.4621 0.067 Uiso 1 1 calc R . .
H62B H 0.6827 0.2360 -0.4979 0.067 Uiso 1 1 calc R . .
H62C H 0.6793 0.2665 -0.4057 0.067 Uiso 1 1 calc R . .
Ga Ga 0.03348(3) 0.00389(2) -0.267223(18) 0.03101(7) Uani 1 1 d . . .
Cl3 Cl -0.01857(6) 0.16694(4) -0.27255(4) 0.03300(14) Uani 1 1 d . . .
Cl4 Cl 0.18804(7) -0.03684(6) -0.36746(5) 0.04864(18) Uani 1 1 d . . .
Cl5 Cl -0.14417(7) -0.04514(5) -0.27685(6) 0.05013(19) Uani 1 1 d . . .
Cl6 Cl 0.10390(10) -0.03574(7) -0.15326(5) 0.0596(2) Uani 1 1 d . . .
Cl1S Cl 0.46492(15) 0.23909(10) 0.09517(9) 0.0971(4) Uani 1 1 d . . .
Cl2S Cl 0.4181(2) 0.40668(12) -0.00995(10) 0.1247(6) Uani 1 1 d . . .
C1S C 0.3605(5) 0.3087(3) 0.0334(2) 0.0726(11) Uani 1 1 d . . .
H1SA H 0.3473 0.2675 -0.0103 0.087 Uiso 1 1 calc R . .
H1SB H 0.2742 0.3307 0.0667 0.087 Uiso 1 1 calc R . .
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 N3 98.44(8) . . ?
N1 As1 Cl1 104.19(6) . . ?
N3 As1 Cl1 98.87(6) . . ?
N1 As2 N2 99.13(8) . . ?
N1 As2 Cl2 102.68(6) . . ?
N2 As2 Cl2 96.34(6) . . ?
N3 As3 N2 103.80(8) . . ?
C11 N1 As1 113.18(14) . . ?
C11 N1 As2 114.42(14) . . ?
As1 N1 As2 131.77(11) . . ?
C31 N2 As3 115.46(15) . . ?
C31 N2 As2 113.48(14) . . ?
As3 N2 As2 129.83(10) . . ?
C51 N3 As3 113.96(14) . . ?
C51 N3 As1 110.14(14) . . ?
As3 N3 As1 134.49(11) . . ?
C16 C11 C12 121.6(2) . . ?
C16 C11 N1 119.0(2) . . ?
C12 C11 N1 119.4(2) . . ?
C13 C12 C11 117.5(2) . . ?
C13 C12 C17 119.0(2) . . ?
C11 C12 C17 123.4(2) . . ?
C14 C13 C12 121.6(3) . . ?
C13 C14 C15 120.1(3) . . ?
C14 C15 C16 121.5(3) . . ?
C15 C16 C11 117.6(2) . . ?
C15 C16 C20 118.2(2) . . ?
C11 C16 C20 124.2(2) . . ?
C12 C17 C18 112.3(2) . . ?
C12 C17 C19 111.4(2) . . ?
C18 C17 C19 110.4(3) . . ?
C16 C20 C22 112.1(2) . . ?
C16 C20 C21 111.2(2) . . ?
C22 C20 C21 109.6(3) . . ?
C36 C31 C32 121.3(2) . . ?
C36 C31 N2 118.6(2) . . ?
C32 C31 N2 120.0(2) . . ?
C33 C32 C31 117.7(2) . . ?
C33 C32 C37 117.2(2) . . ?
C31 C32 C37 125.1(2) . . ?
C34 C33 C32 121.8(3) . . ?
C35 C34 C33 119.5(3) . . ?
C34 C35 C36 121.6(3) . . ?
C35 C36 C31 117.9(2) . . ?
C35 C36 C40 117.8(2) . . ?
C31 C36 C40 124.2(2) . . ?
C39 C37 C32 110.7(2) . . ?
C39 C37 C38 111.1(2) . . ?
C32 C37 C38 111.5(2) . . ?
C36 C40 C42 111.2(2) . . ?
C36 C40 C41 110.7(2) . . ?
C42 C40 C41 110.4(2) . . ?
C56 C51 C52 122.2(2) . . ?
C56 C51 N3 118.3(2) . . ?
C52 C51 N3 119.4(2) . . ?
C53 C52 C51 117.1(2) . . ?
C53 C52 C57 118.2(2) . . ?
C51 C52 C57 124.6(2) . . ?
C54 C53 C52 121.4(3) . . ?
C53 C54 C55 120.4(2) . . ?
C54 C55 C56 121.4(3) . . ?
C55 C56 C51 117.3(2) . . ?
C55 C56 C60 118.6(2) . . ?
C51 C56 C60 124.0(2) . . ?
C52 C57 C59 112.1(2) . . ?
C52 C57 C58 109.2(2) . . ?
C59 C57 C58 110.3(2) . . ?
C56 C60 C62 112.7(2) . . ?
C56 C60 C61 109.9(3) . . ?
C62 C60 C61 110.5(3) . . ?
Cl5 Ga Cl6 113.23(4) . . ?
Cl5 Ga Cl4 114.18(3) . . ?
Cl6 Ga Cl4 110.25(4) . . ?
Cl5 Ga Cl3 105.20(3) . . ?
Cl6 Ga Cl3 107.27(3) . . ?
Cl4 Ga Cl3 106.09(3) . . ?
Cl2S C1S Cl1S 113.4(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 1.8286(19) . ?
As1 N3 1.8806(19) . ?
As1 Cl1 2.2072(7) . ?
As2 N1 1.8337(19) . ?
As2 N2 1.8637(19) . ?
As2 Cl2 2.2090(7) . ?
As3 N3 1.7864(18) . ?
As3 N2 1.7928(19) . ?
N1 C11 1.463(3) . ?
N2 C31 1.462(3) . ?
N3 C51 1.468(3) . ?
C11 C16 1.405(4) . ?
C11 C12 1.410(3) . ?
C12 C13 1.399(4) . ?
C12 C17 1.519(4) . ?
C13 C14 1.366(4) . ?
C14 C15 1.380(4) . ?
C15 C16 1.396(4) . ?
C16 C20 1.523(4) . ?
C17 C18 1.527(4) . ?
C17 C19 1.535(4) . ?
C20 C22 1.531(4) . ?
C20 C21 1.531(4) . ?
C31 C36 1.405(3) . ?
C31 C32 1.407(3) . ?
C32 C33 1.394(4) . ?
C32 C37 1.526(4) . ?
C33 C34 1.378(4) . ?
C34 C35 1.377(4) . ?
C35 C36 1.395(4) . ?
C36 C40 1.521(4) . ?
C37 C39 1.525(4) . ?
C37 C38 1.531(4) . ?
C40 C42 1.536(4) . ?
C40 C41 1.539(4) . ?
C51 C56 1.405(3) . ?
C51 C52 1.409(3) . ?
C52 C53 1.403(3) . ?
C52 C57 1.519(3) . ?
C53 C54 1.371(4) . ?
C54 C55 1.376(4) . ?
C55 C56 1.397(4) . ?
C56 C60 1.515(4) . ?
C57 C59 1.530(4) . ?
C57 C58 1.540(4) . ?
C60 C62 1.519(4) . ?
C60 C61 1.527(4) . ?
Ga Cl5 2.1396(8) . ?
Ga Cl6 2.1466(9) . ?
Ga Cl4 2.1542(8) . ?
Ga Cl3 2.2581(7) . ?
Cl1S C1S 1.748(4) . ?
Cl2S C1S 1.697(4) . ?
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
N3 As1 N1 C11 -164.22(16) . . . . ?
Cl1 As1 N1 C11 94.34(15) . . . . ?
N3 As1 N1 As2 25.57(15) . . . . ?
Cl1 As1 N1 As2 -75.87(14) . . . . ?
N2 As2 N1 C11 138.85(16) . . . . ?
Cl2 As2 N1 C11 -122.47(15) . . . . ?
N2 As2 N1 As1 -51.03(15) . . . . ?
Cl2 As2 N1 As1 47.64(14) . . . . ?
N3 As3 N2 C31 -175.61(16) . . . . ?
N3 As3 N2 As2 -9.32(16) . . . . ?
N1 As2 N2 C31 -153.49(16) . . . . ?
Cl2 As2 N2 C31 102.53(15) . . . . ?
N1 As2 N2 As3 39.99(15) . . . . ?
Cl2 As2 N2 As3 -63.99(13) . . . . ?
N2 As3 N3 C51 164.48(15) . . . . ?
N2 As3 N3 As1 -30.85(17) . . . . ?
N1 As1 N3 C51 -170.50(15) . . . . ?
Cl1 As1 N3 C51 -64.60(14) . . . . ?
N1 As1 N3 As3 24.41(16) . . . . ?
Cl1 As1 N3 As3 130.31(14) . . . . ?
As1 N1 C11 C16 75.4(2) . . . . ?
As2 N1 C11 C16 -112.6(2) . . . . ?
As1 N1 C11 C12 -104.0(2) . . . . ?
As2 N1 C11 C12 68.0(2) . . . . ?
C16 C11 C12 C13 2.8(3) . . . . ?
N1 C11 C12 C13 -177.7(2) . . . . ?
C16 C11 C12 C17 -176.7(2) . . . . ?
N1 C11 C12 C17 2.7(3) . . . . ?
C11 C12 C13 C14 -2.6(4) . . . . ?
C17 C12 C13 C14 177.0(2) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?
C13 C14 C15 C16 1.7(4) . . . . ?
C14 C15 C16 C11 -1.4(4) . . . . ?
C14 C15 C16 C20 -180.0(3) . . . . ?
C12 C11 C16 C15 -0.9(4) . . . . ?
N1 C11 C16 C15 179.7(2) . . . . ?
C12 C11 C16 C20 177.6(2) . . . . ?
N1 C11 C16 C20 -1.9(4) . . . . ?
C13 C12 C17 C18 69.0(3) . . . . ?
C11 C12 C17 C18 -111.4(3) . . . . ?
C13 C12 C17 C19 -55.5(3) . . . . ?
C11 C12 C17 C19 124.1(3) . . . . ?
C15 C16 C20 C22 -53.3(3) . . . . ?
C11 C16 C20 C22 128.3(3) . . . . ?
C15 C16 C20 C21 69.8(3) . . . . ?
C11 C16 C20 C21 -108.7(3) . . . . ?
As3 N2 C31 C36 -118.4(2) . . . . ?
As2 N2 C31 C36 73.0(2) . . . . ?
As3 N2 C31 C32 62.5(3) . . . . ?
As2 N2 C31 C32 -106.1(2) . . . . ?
C36 C31 C32 C33 0.9(4) . . . . ?
N2 C31 C32 C33 180.0(2) . . . . ?
C36 C31 C32 C37 -178.9(2) . . . . ?
N2 C31 C32 C37 0.1(4) . . . . ?
C31 C32 C33 C34 -1.6(4) . . . . ?
C37 C32 C33 C34 178.2(3) . . . . ?
C32 C33 C34 C35 0.5(5) . . . . ?
C33 C34 C35 C36 1.5(5) . . . . ?
C34 C35 C36 C31 -2.1(4) . . . . ?
C34 C35 C36 C40 178.2(3) . . . . ?
C32 C31 C36 C35 0.9(4) . . . . ?
N2 C31 C36 C35 -178.2(2) . . . . ?
C32 C31 C36 C40 -179.5(2) . . . . ?
N2 C31 C36 C40 1.4(4) . . . . ?
C33 C32 C37 C39 60.3(3) . . . . ?
C31 C32 C37 C39 -119.8(3) . . . . ?
C33 C32 C37 C38 -63.8(3) . . . . ?
C31 C32 C37 C38 116.0(3) . . . . ?
C35 C36 C40 C42 -52.3(3) . . . . ?
C31 C36 C40 C42 128.0(3) . . . . ?
C35 C36 C40 C41 70.8(3) . . . . ?
C31 C36 C40 C41 -108.9(3) . . . . ?
As3 N3 C51 C56 -78.9(2) . . . . ?
As1 N3 C51 C56 112.7(2) . . . . ?
As3 N3 C51 C52 104.9(2) . . . . ?
As1 N3 C51 C52 -63.6(2) . . . . ?
C56 C51 C52 C53 -4.2(3) . . . . ?
N3 C51 C52 C53 172.0(2) . . . . ?
C56 C51 C52 C57 172.2(2) . . . . ?
N3 C51 C52 C57 -11.7(3) . . . . ?
C51 C52 C53 C54 1.8(4) . . . . ?
C57 C52 C53 C54 -174.7(3) . . . . ?
C52 C53 C54 C55 1.4(4) . . . . ?
C53 C54 C55 C56 -2.4(5) . . . . ?
C54 C55 C56 C51 0.2(4) . . . . ?
C54 C55 C56 C60 178.6(3) . . . . ?
C52 C51 C56 C55 3.2(4) . . . . ?
N3 C51 C56 C55 -173.0(2) . . . . ?
C52 C51 C56 C60 -175.2(2) . . . . ?
N3 C51 C56 C60 8.7(4) . . . . ?
C53 C52 C57 C59 -59.9(3) . . . . ?
C51 C52 C57 C59 123.8(3) . . . . ?
C53 C52 C57 C58 62.6(3) . . . . ?
C51 C52 C57 C58 -113.7(3) . . . . ?
C55 C56 C60 C62 58.5(3) . . . . ?
C51 C56 C60 C62 -123.2(3) . . . . ?
C55 C56 C60 C61 -65.3(3) . . . . ?
C51 C56 C60 C61 113.1(3) . . . . ?
