#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:50:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180157 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/53/7105378.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_7105378
loop_
_publ_author_name
'Conrad, Eamonn'
'Burford, Neil'
'Werner-Zwanziger, Ulrike'
'McDonald, Robert'
'Ferguson, Michael J'
_publ_section_title
;
 Phosphinopnictinophosphonium frameworks.
;
_journal_issue                   14
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2465
_journal_page_last               2467
_journal_paper_doi               10.1039/b924918d
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C36 H53 As N P4, Cl4 Ga, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C36.5 H54 As Cl5 Ga N P4'
_chemical_formula_weight         952.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                92.1892(9)
_cell_angle_beta                 100.9413(9)
_cell_angle_gamma                96.1712(9)
_cell_formula_units_Z            4
_cell_length_a                   11.2986(8)
_cell_length_b                   16.5069(12)
_cell_length_c                   23.6544(17)
_cell_measurement_reflns_used    8124
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.17
_cell_volume                     4298.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF-2008 (Beurskens et al., 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            37853
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.891
_exptl_absorpt_correction_T_max  0.7581
_exptl_absorpt_correction_T_min  0.4893
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1956
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         19554
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0363
_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)+(0.0582P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.1059
_reflns_number_gt                14412
_reflns_number_total             19554
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b924918d.txt
_cod_data_source_block           dal0946
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7105378
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
As1A As 0.50230(3) 0.383154(17) -0.002230(12) 0.02889(8) Uani 1 1 d . . .
P1A P 0.54864(7) 0.24912(4) 0.03072(3) 0.02383(15) Uani 1 1 d . . .
P2A P 0.53313(7) 0.24076(4) 0.12192(3) 0.02576(16) Uani 1 1 d . . .
P3A P 0.34053(7) 0.19505(5) 0.08137(3) 0.02882(17) Uani 1 1 d . . .
P4A P 0.42737(7) 0.13365(4) 0.01679(3) 0.02730(16) Uani 1 1 d . . .
N1A N 0.3862(2) 0.31827(15) -0.13341(10) 0.0293(5) Uani 1 1 d . . .
H1NA H 0.3579 0.2868 -0.1650 0.035 Uiso 1 1 calc R . .
C11A C 0.7020(3) 0.23572(17) 0.01888(12) 0.0283(6) Uani 1 1 d . . .
H11A H 0.7490 0.2912 0.0226 0.034 Uiso 1 1 calc R . .
C12A C 0.6990(3) 0.19992(18) -0.04215(13) 0.0332(7) Uani 1 1 d . . .
H12A H 0.6563 0.1437 -0.0471 0.040 Uiso 1 1 calc R . .
H12B H 0.6543 0.2334 -0.0708 0.040 Uiso 1 1 calc R . .
C13A C 0.8281(3) 0.1987(2) -0.05194(15) 0.0433(8) Uani 1 1 d . . .
H13A H 0.8683 0.2553 -0.0496 0.052 Uiso 1 1 calc R . .
H13B H 0.8257 0.1744 -0.0911 0.052 Uiso 1 1 calc R . .
C14A C 0.9023(3) 0.1496(2) -0.00749(17) 0.0524(10) Uani 1 1 d . . .
H14A H 0.8685 0.0913 -0.0132 0.063 Uiso 1 1 calc R . .
H14B H 0.9872 0.1539 -0.0133 0.063 Uiso 1 1 calc R . .
C15A C 0.9005(3) 0.1802(3) 0.05346(17) 0.0543(10) Uani 1 1 d . . .
H15A H 0.9464 0.2353 0.0611 0.065 Uiso 1 1 calc R . .
H15B H 0.9418 0.1436 0.0809 0.065 Uiso 1 1 calc R . .
C16A C 0.7712(3) 0.1841(2) 0.06392(14) 0.0405(8) Uani 1 1 d . . .
H16A H 0.7746 0.2087 0.1031 0.049 Uiso 1 1 calc R . .
H16B H 0.7279 0.1283 0.0613 0.049 Uiso 1 1 calc R . .
C21A C 0.5311(2) 0.34862(16) 0.14723(11) 0.0246(6) Uani 1 1 d . . .
H21A H 0.4699 0.3746 0.1197 0.030 Uiso 1 1 calc R . .
C22A C 0.6572(3) 0.39449(18) 0.15061(14) 0.0351(7) Uani 1 1 d . . .
H22A H 0.6768 0.3953 0.1116 0.042 Uiso 1 1 calc R . .
H22B H 0.7183 0.3658 0.1753 0.042 Uiso 1 1 calc R . .
C23A C 0.6631(3) 0.48224(19) 0.17551(15) 0.0428(8) Uani 1 1 d . . .
H23A H 0.7464 0.5102 0.1789 0.051 Uiso 1 1 calc R . .
H23B H 0.6070 0.5124 0.1491 0.051 Uiso 1 1 calc R . .
C24A C 0.6281(4) 0.4826(2) 0.23485(15) 0.0510(9) Uani 1 1 d . . .
H24A H 0.6892 0.4576 0.2623 0.061 Uiso 1 1 calc R . .
H24B H 0.6277 0.5397 0.2493 0.061 Uiso 1 1 calc R . .
C25A C 0.5044(4) 0.43605(19) 0.23216(14) 0.0457(9) Uani 1 1 d . . .
H25A H 0.4421 0.4648 0.2083 0.055 Uiso 1 1 calc R . .
H25B H 0.4865 0.4346 0.2715 0.055 Uiso 1 1 calc R . .
C26A C 0.4973(3) 0.34898(17) 0.20671(12) 0.0314(7) Uani 1 1 d . . .
H26A H 0.4139 0.3214 0.2035 0.038 Uiso 1 1 calc R . .
H26B H 0.5533 0.3183 0.2327 0.038 Uiso 1 1 calc R . .
C31A C 0.2964(3) 0.11028(19) 0.12621(14) 0.0394(8) Uani 1 1 d . . .
H31A H 0.2178 0.0815 0.1042 0.047 Uiso 1 1 calc R . .
C32A C 0.2681(5) 0.1473(2) 0.18150(18) 0.0716(14) Uani 1 1 d . . .
H32A H 0.2089 0.1871 0.1719 0.086 Uiso 1 1 calc R . .
H32B H 0.3431 0.1764 0.2054 0.086 Uiso 1 1 calc R . .
C33A C 0.2150(6) 0.0788(3) 0.2156(2) 0.0953(19) Uani 1 1 d . . .
H33A H 0.2010 0.1027 0.2525 0.114 Uiso 1 1 calc R . .
H33B H 0.1358 0.0536 0.1931 0.114 Uiso 1 1 calc R . .
C34A C 0.2986(5) 0.0146(3) 0.22784(18) 0.0893(19) Uani 1 1 d . . .
H34A H 0.2607 -0.0291 0.2484 0.107 Uiso 1 1 calc R . .
H34B H 0.3752 0.0388 0.2533 0.107 Uiso 1 1 calc R . .
C35A C 0.3266(5) -0.0218(3) 0.17301(19) 0.0815(15) Uani 1 1 d . . .
H35A H 0.2514 -0.0507 0.1491 0.098 Uiso 1 1 calc R . .
H35B H 0.3853 -0.0620 0.1826 0.098 Uiso 1 1 calc R . .
C36A C 0.3806(4) 0.0458(3) 0.13857(19) 0.0686(12) Uani 1 1 d . . .
H36A H 0.4599 0.0710 0.1610 0.082 Uiso 1 1 calc R . .
H36B H 0.3943 0.0215 0.1018 0.082 Uiso 1 1 calc R . .
C41A C 0.3125(3) 0.13191(17) -0.05087(12) 0.0289(6) Uani 1 1 d . . .
H41A H 0.2871 0.1877 -0.0568 0.035 Uiso 1 1 calc R . .
C42A C 0.3618(3) 0.1021(2) -0.10290(13) 0.0402(8) Uani 1 1 d . . .
H42A H 0.4284 0.1426 -0.1095 0.048 Uiso 1 1 calc R . .
H42B H 0.3955 0.0499 -0.0948 0.048 Uiso 1 1 calc R . .
C43A C 0.2622(3) 0.0899(2) -0.15722(13) 0.0440(8) Uani 1 1 d . . .
H43A H 0.2353 0.1433 -0.1679 0.053 Uiso 1 1 calc R . .
H43B H 0.2956 0.0673 -0.1895 0.053 Uiso 1 1 calc R . .
C44A C 0.1533(3) 0.0321(2) -0.14829(13) 0.0416(8) Uani 1 1 d . . .
H44A H 0.0885 0.0288 -0.1832 0.050 Uiso 1 1 calc R . .
H44B H 0.1777 -0.0233 -0.1424 0.050 Uiso 1 1 calc R . .
C45A C 0.1047(3) 0.0614(2) -0.09646(13) 0.0410(8) Uani 1 1 d . . .
H45A H 0.0377 0.0212 -0.0901 0.049 Uiso 1 1 calc R . .
H45B H 0.0718 0.1139 -0.1042 0.049 Uiso 1 1 calc R . .
C46A C 0.2041(3) 0.07261(19) -0.04219(13) 0.0331(7) Uani 1 1 d . . .
H46A H 0.2317 0.0191 -0.0324 0.040 Uiso 1 1 calc R . .
H46B H 0.1706 0.0939 -0.0096 0.040 Uiso 1 1 calc R . .
C51A C 0.3361(3) 0.35976(17) -0.04081(12) 0.0295(6) Uani 1 1 d . . .
C52A C 0.3024(3) 0.33347(17) -0.09895(12) 0.0287(6) Uani 1 1 d . . .
C53A C 0.1790(3) 0.32024(19) -0.12433(14) 0.0364(7) Uani 1 1 d . . .
H53A H 0.1548 0.3025 -0.1639 0.044 Uiso 1 1 calc R . .
C54A C 0.0926(3) 0.3329(2) -0.09199(16) 0.0461(9) Uani 1 1 d . . .
H54A H 0.0091 0.3239 -0.1096 0.055 Uiso 1 1 calc R . .
C55A C 0.1259(3) 0.3587(2) -0.03394(16) 0.0467(9) Uani 1 1 d . . .
H55A H 0.0656 0.3669 -0.0119 0.056 Uiso 1 1 calc R . .
C56A C 0.2462(3) 0.37213(19) -0.00895(14) 0.0373(7) Uani 1 1 d . . .
H56A H 0.2692 0.3901 0.0306 0.045 Uiso 1 1 calc R . .
C61A C 0.5730(3) 0.38093(17) -0.06985(12) 0.0286(6) Uani 1 1 d . . .
C62A C 0.5085(3) 0.34698(17) -0.12355(12) 0.0286(6) Uani 1 1 d . . .
C63A C 0.5703(3) 0.3422(2) -0.16943(13) 0.0370(7) Uani 1 1 d . . .
H63A H 0.5283 0.3185 -0.2059 0.044 Uiso 1 1 calc R . .
C64A C 0.6911(3) 0.3715(2) -0.16200(14) 0.0431(8) Uani 1 1 d . . .
H64A H 0.7320 0.3672 -0.1934 0.052 Uiso 1 1 calc R . .
C65A C 0.7539(3) 0.4072(2) -0.10961(15) 0.0430(8) Uani 1 1 d . . .
H65A H 0.8368 0.4286 -0.1052 0.052 Uiso 1 1 calc R . .
C66A C 0.6955(3) 0.41143(18) -0.06382(14) 0.0358(7) Uani 1 1 d . . .
H66A H 0.7388 0.4354 -0.0276 0.043 Uiso 1 1 calc R . .
As1B As 0.53412(3) 0.163367(16) 0.498579(11) 0.02352(7) Uani 1 1 d . . .
P1B P 0.51839(6) 0.27060(4) 0.42935(3) 0.01927(14) Uani 1 1 d . . .
P2B P 0.58173(6) 0.39235(4) 0.47277(3) 0.02049(14) Uani 1 1 d . . .
P3B P 0.75888(6) 0.37286(4) 0.44793(3) 0.02122(14) Uani 1 1 d . . .
P4B P 0.64254(6) 0.30417(4) 0.37057(3) 0.02053(14) Uani 1 1 d . . .
N1B N 0.6036(2) 0.01550(15) 0.42109(10) 0.0340(6) Uani 1 1 d . . .
H1NB H 0.6225 -0.0231 0.3989 0.041 Uiso 1 1 calc R . .
C11B C 0.3586(2) 0.26489(16) 0.39117(11) 0.0214(5) Uani 1 1 d . . .
H11B H 0.3306 0.2067 0.3775 0.026 Uiso 1 1 calc R . .
C12B C 0.2772(2) 0.29072(17) 0.43211(11) 0.0260(6) Uani 1 1 d . . .
H12C H 0.2830 0.2548 0.4649 0.031 Uiso 1 1 calc R . .
H12D H 0.3053 0.3475 0.4477 0.031 Uiso 1 1 calc R . .
C13B C 0.1452(2) 0.28518(19) 0.40034(12) 0.0312(7) Uani 1 1 d . . .
H13C H 0.1150 0.2277 0.3874 0.037 Uiso 1 1 calc R . .
H13D H 0.0944 0.3039 0.4269 0.037 Uiso 1 1 calc R . .
C14B C 0.1344(2) 0.33760(19) 0.34838(13) 0.0316(7) Uani 1 1 d . . .
H14C H 0.0490 0.3318 0.3276 0.038 Uiso 1 1 calc R . .
H14D H 0.1585 0.3957 0.3617 0.038 Uiso 1 1 calc R . .
C15B C 0.2149(3) 0.3123(2) 0.30776(12) 0.0349(7) Uani 1 1 d . . .
H15C H 0.1855 0.2560 0.2915 0.042 Uiso 1 1 calc R . .
H15D H 0.2094 0.3488 0.2754 0.042 Uiso 1 1 calc R . .
C16B C 0.3462(2) 0.31600(19) 0.33835(11) 0.0278(6) Uani 1 1 d . . .
H16C H 0.3786 0.3734 0.3505 0.033 Uiso 1 1 calc R . .
H16D H 0.3948 0.2956 0.3113 0.033 Uiso 1 1 calc R . .
C21B C 0.6059(2) 0.37411(16) 0.55112(11) 0.0209(5) Uani 1 1 d . . .
H21B H 0.6478 0.3240 0.5581 0.025 Uiso 1 1 calc R . .
C22B C 0.4841(2) 0.36159(18) 0.57058(11) 0.0268(6) Uani 1 1 d . . .
H22C H 0.4348 0.3125 0.5496 0.032 Uiso 1 1 calc R . .
H22D H 0.4394 0.4092 0.5610 0.032 Uiso 1 1 calc R . .
C23B C 0.5024(3) 0.35127(19) 0.63565(12) 0.0336(7) Uani 1 1 d . . .
H23C H 0.4228 0.3467 0.6477 0.040 Uiso 1 1 calc R . .
H23D H 0.5392 0.3004 0.6448 0.040 Uiso 1 1 calc R . .
C24B C 0.5842(3) 0.4235(2) 0.66869(13) 0.0407(8) Uani 1 1 d . . .
H24C H 0.5424 0.4732 0.6632 0.049 Uiso 1 1 calc R . .
H24D H 0.5991 0.4139 0.7104 0.049 Uiso 1 1 calc R . .
C25B C 0.7045(3) 0.4377(2) 0.64932(13) 0.0394(8) Uani 1 1 d . . .
H25C H 0.7509 0.3909 0.6593 0.047 Uiso 1 1 calc R . .
H25D H 0.7522 0.4873 0.6702 0.047 Uiso 1 1 calc R . .
C26B C 0.6874(3) 0.44762(17) 0.58430(12) 0.0286(6) Uani 1 1 d . . .
H26C H 0.7674 0.4524 0.5726 0.034 Uiso 1 1 calc R . .
H26D H 0.6501 0.4982 0.5748 0.034 Uiso 1 1 calc R . .
C31B C 0.7929(2) 0.47208(15) 0.41545(11) 0.0217(5) Uani 1 1 d . . .
H31B H 0.7186 0.4841 0.3882 0.026 Uiso 1 1 calc R . .
C32B C 0.8291(3) 0.54079(16) 0.46265(12) 0.0255(6) Uani 1 1 d . . .
H32C H 0.8983 0.5270 0.4916 0.031 Uiso 1 1 calc R . .
H32D H 0.7602 0.5463 0.4824 0.031 Uiso 1 1 calc R . .
C33B C 0.8647(3) 0.62207(17) 0.43771(13) 0.0322(7) Uani 1 1 d . . .
H33C H 0.7932 0.6386 0.4115 0.039 Uiso 1 1 calc R . .
H33D H 0.8913 0.6648 0.4694 0.039 Uiso 1 1 calc R . .
C34B C 0.9671(3) 0.61490(18) 0.40452(13) 0.0345(7) Uani 1 1 d . . .
H34C H 0.9854 0.6672 0.3870 0.041 Uiso 1 1 calc R . .
H34D H 1.0412 0.6040 0.4316 0.041 Uiso 1 1 calc R . .
C35B C 0.9324(3) 0.54662(18) 0.35748(13) 0.0323(7) Uani 1 1 d . . .
H35C H 1.0022 0.5411 0.3384 0.039 Uiso 1 1 calc R . .
H35D H 0.8642 0.5607 0.3280 0.039 Uiso 1 1 calc R . .
C36B C 0.8951(3) 0.46502(17) 0.38178(12) 0.0266(6) Uani 1 1 d . . .
H36C H 0.9663 0.4475 0.4076 0.032 Uiso 1 1 calc R . .
H36D H 0.8676 0.4229 0.3497 0.032 Uiso 1 1 calc R . .
C41B C 0.7108(2) 0.21148(15) 0.35308(11) 0.0215(5) Uani 1 1 d . . .
H41B H 0.7353 0.1821 0.3889 0.026 Uiso 1 1 calc R . .
C42B C 0.6152(3) 0.15658(17) 0.30963(13) 0.0310(6) Uani 1 1 d . . .
H42C H 0.5813 0.1888 0.2772 0.037 Uiso 1 1 calc R . .
H42D H 0.5480 0.1356 0.3285 0.037 Uiso 1 1 calc R . .
C43B C 0.6710(3) 0.08451(18) 0.28627(14) 0.0379(7) Uani 1 1 d . . .
H43C H 0.6957 0.0486 0.3179 0.046 Uiso 1 1 calc R . .
H43D H 0.6093 0.0521 0.2562 0.046 Uiso 1 1 calc R . .
C44B C 0.7811(3) 0.11385(19) 0.26074(13) 0.0385(8) Uani 1 1 d . . .
H44C H 0.8166 0.0662 0.2472 0.046 Uiso 1 1 calc R . .
H44D H 0.7555 0.1462 0.2271 0.046 Uiso 1 1 calc R . .
C45B C 0.8757(3) 0.16566(18) 0.30522(13) 0.0347(7) Uani 1 1 d . . .
H45C H 0.9456 0.1851 0.2877 0.042 Uiso 1 1 calc R . .
H45D H 0.9051 0.1323 0.3377 0.042 Uiso 1 1 calc R . .
C46B C 0.8225(3) 0.23900(17) 0.32785(12) 0.0278(6) Uani 1 1 d . . .
H46C H 0.8848 0.2708 0.3580 0.033 Uiso 1 1 calc R . .
H46D H 0.7997 0.2749 0.2960 0.033 Uiso 1 1 calc R . .
C51B C 0.6887(3) 0.13136(16) 0.49044(12) 0.0266(6) Uani 1 1 d . . .
C52B C 0.7006(3) 0.06412(17) 0.45463(12) 0.0309(7) Uani 1 1 d . . .
C53B C 0.8185(3) 0.04547(19) 0.45209(14) 0.0379(8) Uani 1 1 d . . .
H53B H 0.8284 0.0000 0.4283 0.045 Uiso 1 1 calc R . .
C54B C 0.9191(3) 0.0920(2) 0.48352(16) 0.0460(9) Uani 1 1 d . . .
H54B H 0.9977 0.0790 0.4805 0.055 Uiso 1 1 calc R . .
C55B C 0.9078(3) 0.1581(2) 0.51968(16) 0.0434(8) Uani 1 1 d . . .
H55B H 0.9777 0.1897 0.5418 0.052 Uiso 1 1 calc R . .
C56B C 0.7926(3) 0.17657(18) 0.52270(13) 0.0335(7) Uani 1 1 d . . .
H56B H 0.7839 0.2213 0.5474 0.040 Uiso 1 1 calc R . .
C61B C 0.4337(3) 0.07790(16) 0.44907(12) 0.0269(6) Uani 1 1 d . . .
C62B C 0.4807(3) 0.01934(17) 0.41774(12) 0.0305(6) Uani 1 1 d . . .
C63B C 0.3977(3) -0.03920(19) 0.38125(13) 0.0410(8) Uani 1 1 d . . .
H63B H 0.4274 -0.0793 0.3595 0.049 Uiso 1 1 calc R . .
C64B C 0.2754(3) -0.0391(2) 0.37664(14) 0.0452(9) Uani 1 1 d . . .
H64B H 0.2216 -0.0788 0.3514 0.054 Uiso 1 1 calc R . .
C65B C 0.2284(3) 0.0177(2) 0.40789(14) 0.0407(8) Uani 1 1 d . . .
H65B H 0.1432 0.0173 0.4043 0.049 Uiso 1 1 calc R . .
C66B C 0.3075(3) 0.07478(18) 0.44426(13) 0.0323(7) Uani 1 1 d . . .
H66B H 0.2759 0.1131 0.4667 0.039 Uiso 1 1 calc R . .
Ga1 Ga 0.25142(3) 0.170406(19) 0.676693(14) 0.03003(8) Uani 1 1 d . . .
Cl1 Cl 0.42553(8) 0.13706(6) 0.71864(4) 0.0529(2) Uani 1 1 d . . .
Cl2 Cl 0.22615(8) 0.28605(5) 0.71716(3) 0.03970(18) Uani 1 1 d . . .
Cl3 Cl 0.25779(9) 0.17982(5) 0.58529(3) 0.0451(2) Uani 1 1 d . . .
Cl4 Cl 0.10077(8) 0.07971(5) 0.68131(4) 0.0458(2) Uani 1 1 d . . .
Ga2 Ga 0.02703(3) 0.40712(2) 0.158561(14) 0.03364(9) Uani 1 1 d . . .
Cl5 Cl -0.08141(8) 0.43112(5) 0.07613(3) 0.0443(2) Uani 1 1 d . . .
Cl6 Cl 0.20108(8) 0.37819(7) 0.14406(4) 0.0574(3) Uani 1 1 d . . .
Cl7 Cl 0.04779(10) 0.51501(7) 0.21681(4) 0.0609(3) Uani 1 1 d . . .
Cl8 Cl -0.05648(8) 0.30345(6) 0.19664(4) 0.0558(3) Uani 1 1 d . . .
Cl1S Cl 0.06325(14) 0.82264(10) 0.20817(6) 0.0740(4) Uani 0.80 1 d PD A 1
Cl2S Cl 0.25439(16) 0.76944(9) 0.28994(10) 0.1100(8) Uani 0.80 1 d PD A 1
C1S C 0.0981(6) 0.7580(5) 0.2627(3) 0.0665(15) Uani 0.80 1 d PD A 1
H1SA H 0.0711 0.7008 0.2478 0.080 Uiso 0.80 1 calc PR A 1
H1SB H 0.0546 0.7701 0.2940 0.080 Uiso 0.80 1 calc PR A 1
Cl3S Cl 0.1283(9) 0.7992(6) 0.2066(4) 0.114(2) Uiso 0.20 1 d PD B 2
Cl4S Cl 0.1734(9) 0.7560(5) 0.3227(3) 0.114(2) Uiso 0.20 1 d PD B 2
C2S C 0.071(3) 0.744(3) 0.2571(11) 0.114(2) Uiso 0.20 1 d PD B 2
H2SA H 0.0561 0.6851 0.2439 0.137 Uiso 0.20 1 calc PR B 2
H2SB H -0.0071 0.7619 0.2621 0.137 Uiso 0.20 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
P P 0.1023 0.0942 '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
C51A As1A C61A 97.13(12) . . ?
C51A As1A P1A 101.82(8) . . ?
C61A As1A P1A 97.93(9) . . ?
C11A P1A P4A 112.13(10) . . ?
C11A P1A P2A 112.56(10) . . ?
P4A P1A P2A 84.78(4) . . ?
C11A P1A As1A 107.50(10) . . ?
P4A P1A As1A 127.61(4) . . ?
P2A P1A As1A 110.12(3) . . ?
C21A P2A P1A 103.66(9) . . ?
C21A P2A P3A 105.68(9) . . ?
P1A P2A P3A 81.70(4) . . ?
C31A P3A P4A 103.59(11) . . ?
C31A P3A P2A 104.97(11) . . ?
P4A P3A P2A 83.16(4) . . ?
C41A P4A P1A 111.19(10) . . ?
C41A P4A P3A 102.81(10) . . ?
P1A P4A P3A 82.01(4) . . ?
C62A N1A C52A 127.5(2) . . ?
C12A C11A C16A 110.3(2) . . ?
C12A C11A P1A 111.6(2) . . ?
C16A C11A P1A 113.1(2) . . ?
C13A C12A C11A 109.6(3) . . ?
C12A C13A C14A 111.8(3) . . ?
C15A C14A C13A 111.3(3) . . ?
C14A C15A C16A 112.5(3) . . ?
C15A C16A C11A 110.0(3) . . ?
C26A C21A C22A 110.4(2) . . ?
C26A C21A P2A 108.24(18) . . ?
C22A C21A P2A 108.64(19) . . ?
C21A C22A C23A 110.7(3) . . ?
C24A C23A C22A 110.5(3) . . ?
C25A C24A C23A 111.2(3) . . ?
C24A C25A C26A 111.7(3) . . ?
C25A C26A C21A 110.9(2) . . ?
C36A C31A C32A 111.6(3) . . ?
C36A C31A P3A 117.7(2) . . ?
C32A C31A P3A 108.6(2) . . ?
C31A C32A C33A 109.6(3) . . ?
C34A C33A C32A 111.4(4) . . ?
C33A C34A C35A 111.5(4) . . ?
C34A C35A C36A 110.5(4) . . ?
C31A C36A C35A 110.7(4) . . ?
C42A C41A C46A 110.2(2) . . ?
C42A C41A P4A 111.2(2) . . ?
C46A C41A P4A 105.65(19) . . ?
C43A C42A C41A 111.2(3) . . ?
C44A C43A C42A 111.7(3) . . ?
C45A C44A C43A 111.0(3) . . ?
C44A C45A C46A 111.2(3) . . ?
C45A C46A C41A 111.2(3) . . ?
C52A C51A C56A 119.6(3) . . ?
C52A C51A As1A 122.6(2) . . ?
C56A C51A As1A 117.8(2) . . ?
C51A C52A N1A 123.2(3) . . ?
C51A C52A C53A 119.1(3) . . ?
N1A C52A C53A 117.8(3) . . ?
C54A C53A C52A 120.1(3) . . ?
C53A C54A C55A 121.0(3) . . ?
C56A C55A C54A 119.2(3) . . ?
C55A C56A C51A 121.0(3) . . ?
C66A C61A C62A 119.5(3) . . ?
C66A C61A As1A 117.7(2) . . ?
C62A C61A As1A 122.7(2) . . ?
N1A C62A C63A 118.4(3) . . ?
N1A C62A C61A 122.9(3) . . ?
C63A C62A C61A 118.6(3) . . ?
C64A C63A C62A 120.5(3) . . ?
C63A C64A C65A 121.0(3) . . ?
C66A C65A C64A 119.4(3) . . ?
C65A C66A C61A 120.9(3) . . ?
C61B As1B C51B 97.76(12) . . ?
C61B As1B P1B 97.21(8) . . ?
C51B As1B P1B 99.24(8) . . ?
C11B P1B P4B 110.55(9) . . ?
C11B P1B P2B 111.04(9) . . ?
P4B P1B P2B 85.93(3) . . ?
C11B P1B As1B 108.47(9) . . ?
P4B P1B As1B 127.27(3) . . ?
P2B P1B As1B 111.29(3) . . ?
C21B P2B P1B 104.41(8) . . ?
C21B P2B P3B 104.27(9) . . ?
P1B P2B P3B 84.45(3) . . ?
C31B P3B P4B 99.06(9) . . ?
C31B P3B P2B 99.86(9) . . ?
P4B P3B P2B 84.35(3) . . ?
C41B P4B P1B 107.63(9) . . ?
C41B P4B P3B 109.75(9) . . ?
P1B P4B P3B 84.85(3) . . ?
C52B N1B C62B 128.7(2) . . ?
C16B C11B C12B 110.8(2) . . ?
C16B C11B P1B 111.54(17) . . ?
C12B C11B P1B 110.88(18) . . ?
C13B C12B C11B 110.5(2) . . ?
C14B C13B C12B 110.6(2) . . ?
C15B C14B C13B 110.8(2) . . ?
C16B C15B C14B 111.6(2) . . ?
C15B C16B C11B 111.4(2) . . ?
C22B C21B C26B 111.2(2) . . ?
C22B C21B P2B 110.18(18) . . ?
C26B C21B P2B 108.23(18) . . ?
C21B C22B C23B 111.0(2) . . ?
C24B C23B C22B 110.5(2) . . ?
C25B C24B C23B 112.3(3) . . ?
C24B C25B C26B 111.7(3) . . ?
C25B C26B C21B 110.3(2) . . ?
C32B C31B C36B 110.8(2) . . ?
C32B C31B P3B 110.08(18) . . ?
C36B C31B P3B 109.14(18) . . ?
C31B C32B C33B 111.3(2) . . ?
C34B C33B C32B 110.9(2) . . ?
C35B C34B C33B 111.1(2) . . ?
C34B C35B C36B 111.6(2) . . ?
C35B C36B C31B 111.3(2) . . ?
C46B C41B C42B 111.7(2) . . ?
C46B C41B P4B 107.54(18) . . ?
C42B C41B P4B 107.83(18) . . ?
C41B C42B C43B 110.7(2) . . ?
C44B C43B C42B 111.4(2) . . ?
C45B C44B C43B 110.6(2) . . ?
C44B C45B C46B 110.7(3) . . ?
C41B C46B C45B 111.0(2) . . ?
C56B C51B C52B 119.5(3) . . ?
C56B C51B As1B 117.7(2) . . ?
C52B C51B As1B 122.8(2) . . ?
N1B C52B C51B 123.9(3) . . ?
N1B C52B C53B 117.8(3) . . ?
C51B C52B C53B 118.2(3) . . ?
C54B C53B C52B 121.0(3) . . ?
C53B C54B C55B 121.0(3) . . ?
C56B C55B C54B 118.4(3) . . ?
C55B C56B C51B 121.9(3) . . ?
C62B C61B C66B 119.2(3) . . ?
C62B C61B As1B 123.1(2) . . ?
C66B C61B As1B 117.7(2) . . ?
N1B C62B C61B 123.6(3) . . ?
N1B C62B C63B 118.4(3) . . ?
C61B C62B C63B 118.0(3) . . ?
C64B C63B C62B 121.1(3) . . ?
C63B C64B C65B 121.3(3) . . ?
C66B C65B C64B 118.7(3) . . ?
C65B C66B C61B 121.6(3) . . ?
Cl4 Ga1 Cl1 113.39(4) . . ?
Cl4 Ga1 Cl2 109.91(4) . . ?
Cl1 Ga1 Cl2 107.80(4) . . ?
Cl4 Ga1 Cl3 106.89(4) . . ?
Cl1 Ga1 Cl3 106.88(4) . . ?
Cl2 Ga1 Cl3 112.01(3) . . ?
Cl6 Ga2 Cl5 108.13(4) . . ?
Cl6 Ga2 Cl8 107.84(4) . . ?
Cl5 Ga2 Cl8 111.69(4) . . ?
Cl6 Ga2 Cl7 110.94(4) . . ?
Cl5 Ga2 Cl7 108.84(4) . . ?
Cl8 Ga2 Cl7 109.39(4) . . ?
Cl1S C1S Cl2S 110.6(3) . . ?
Cl3S C2S Cl4S 110.0(8) . . ?
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
As1A C51A 1.917(3) . ?
As1A C61A 1.919(3) . ?
As1A P1A 2.4501(8) . ?
P1A C11A 1.842(3) . ?
P1A P4A 2.1996(10) . ?
P1A P2A 2.2057(10) . ?
P2A C21A 1.860(3) . ?
P2A P3A 2.2415(11) . ?
P3A C31A 1.870(3) . ?
P3A P4A 2.2334(10) . ?
P4A C41A 1.857(3) . ?
N1A C62A 1.385(4) . ?
N1A C52A 1.397(4) . ?
C11A C12A 1.531(4) . ?
C11A C16A 1.538(4) . ?
C12A C13A 1.522(4) . ?
C13A C14A 1.530(5) . ?
C14A C15A 1.514(5) . ?
C15A C16A 1.535(5) . ?
C21A C26A 1.526(4) . ?
C21A C22A 1.527(4) . ?
C22A C23A 1.533(4) . ?
C23A C24A 1.529(5) . ?
C24A C25A 1.510(5) . ?
C25A C26A 1.525(4) . ?
C31A C36A 1.503(5) . ?
C31A C32A 1.525(5) . ?
C32A C33A 1.547(5) . ?
C33A C34A 1.495(8) . ?
C34A C35A 1.510(6) . ?
C35A C36A 1.547(5) . ?
C41A C42A 1.530(4) . ?
C41A C46A 1.534(4) . ?
C42A C43A 1.530(4) . ?
C43A C44A 1.526(5) . ?
C44A C45A 1.519(4) . ?
C45A C46A 1.527(4) . ?
C51A C52A 1.395(4) . ?
C51A C56A 1.402(4) . ?
C52A C53A 1.399(4) . ?
C53A C54A 1.377(4) . ?
C54A C55A 1.390(5) . ?
C55A C56A 1.366(5) . ?
C61A C66A 1.400(4) . ?
C61A C62A 1.402(4) . ?
C62A C63A 1.401(4) . ?
C63A C64A 1.375(4) . ?
C64A C65A 1.381(5) . ?
C65A C66A 1.375(5) . ?
As1B C61B 1.917(3) . ?
As1B C51B 1.920(3) . ?
As1B P1B 2.4545(7) . ?
P1B C11B 1.850(3) . ?
P1B P4B 2.2000(9) . ?
P1B P2B 2.2045(9) . ?
P2B C21B 1.862(3) . ?
P2B P3B 2.2417(9) . ?
P3B C31B 1.869(3) . ?
P3B P4B 2.2294(9) . ?
P4B C41B 1.853(3) . ?
N1B C52B 1.380(4) . ?
N1B C62B 1.385(4) . ?
C11B C16B 1.527(4) . ?
C11B C12B 1.536(3) . ?
C12B C13B 1.529(4) . ?
C13B C14B 1.524(4) . ?
C14B C15B 1.519(4) . ?
C15B C16B 1.516(4) . ?
C21B C22B 1.528(4) . ?
C21B C26B 1.533(4) . ?
C22B C23B 1.532(4) . ?
C23B C24B 1.518(4) . ?
C24B C25B 1.513(5) . ?
C25B C26B 1.531(4) . ?
C31B C32B 1.526(3) . ?
C31B C36B 1.533(4) . ?
C32B C33B 1.531(4) . ?
C33B C34B 1.529(4) . ?
C34B C35B 1.519(4) . ?
C35B C36B 1.533(4) . ?
C41B C46B 1.530(4) . ?
C41B C42B 1.530(4) . ?
C42B C43B 1.537(4) . ?
C43B C44B 1.525(4) . ?
C44B C45B 1.513(4) . ?
C45B C46B 1.530(4) . ?
C51B C56B 1.394(4) . ?
C51B C52B 1.404(4) . ?
C52B C53B 1.411(4) . ?
C53B C54B 1.372(5) . ?
C54B C55B 1.391(5) . ?
C55B C56B 1.383(4) . ?
C61B C62B 1.403(4) . ?
C61B C66B 1.405(4) . ?
C62B C63B 1.411(4) . ?
C63B C64B 1.365(5) . ?
C64B C65B 1.382(5) . ?
C65B C66B 1.375(4) . ?
Ga1 Cl4 2.1647(9) . ?
Ga1 Cl1 2.1659(10) . ?
Ga1 Cl2 2.1732(8) . ?
Ga1 Cl3 2.1876(8) . ?
Ga2 Cl6 2.1584(9) . ?
Ga2 Cl5 2.1717(8) . ?
Ga2 Cl8 2.1733(9) . ?
Ga2 Cl7 2.1738(10) . ?
Cl1S C1S 1.720(6) . ?
Cl2S C1S 1.748(6) . ?
Cl3S C2S 1.715(11) . ?
Cl4S C2S 1.741(11) . ?
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
C51A As1A P1A C11A 138.81(13) . . . . ?
C61A As1A P1A C11A 39.76(13) . . . . ?
C51A As1A P1A P4A 0.95(10) . . . . ?
C61A As1A P1A P4A -98.10(10) . . . . ?
C51A As1A P1A P2A -98.24(9) . . . . ?
C61A As1A P1A P2A 162.71(9) . . . . ?
C11A P1A P2A C21A 105.02(14) . . . . ?
P4A P1A P2A C21A -143.16(10) . . . . ?
As1A P1A P2A C21A -14.91(10) . . . . ?
C11A P1A P2A P3A -150.76(10) . . . . ?
P4A P1A P2A P3A -38.94(4) . . . . ?
As1A P1A P2A P3A 89.31(4) . . . . ?
C21A P2A P3A C31A -117.39(14) . . . . ?
P1A P2A P3A C31A 140.67(11) . . . . ?
C21A P2A P3A P4A 140.32(9) . . . . ?
P1A P2A P3A P4A 38.38(3) . . . . ?
C11A P1A P4A C41A -107.98(14) . . . . ?
P2A P1A P4A C41A 139.77(10) . . . . ?
As1A P1A P4A C41A 28.33(11) . . . . ?
C11A P1A P4A P3A 151.32(11) . . . . ?
P2A P1A P4A P3A 39.07(4) . . . . ?
As1A P1A P4A P3A -72.37(5) . . . . ?
C31A P3A P4A C41A 107.70(14) . . . . ?
P2A P3A P4A C41A -148.49(10) . . . . ?
C31A P3A P4A P1A -142.28(12) . . . . ?
P2A P3A P4A P1A -38.47(3) . . . . ?
P4A P1A C11A C12A 58.1(2) . . . . ?
P2A P1A C11A C12A 151.70(18) . . . . ?
As1A P1A C11A C12A -86.9(2) . . . . ?
P4A P1A C11A C16A -67.0(2) . . . . ?
P2A P1A C11A C16A 26.6(2) . . . . ?
As1A P1A C11A C16A 148.1(2) . . . . ?
C16A C11A C12A C13A -59.5(3) . . . . ?
P1A C11A C12A C13A 173.9(2) . . . . ?
C11A C12A C13A C14A 57.8(4) . . . . ?
C12A C13A C14A C15A -54.5(4) . . . . ?
C13A C14A C15A C16A 52.9(4) . . . . ?
C14A C15A C16A C11A -54.7(4) . . . . ?
C12A C11A C16A C15A 57.7(4) . . . . ?
P1A C11A C16A C15A -176.5(2) . . . . ?
P1A P2A C21A C26A 169.77(18) . . . . ?
P3A P2A C21A C26A 84.71(19) . . . . ?
P1A P2A C21A C22A -70.3(2) . . . . ?
P3A P2A C21A C22A -155.40(17) . . . . ?
C26A C21A C22A C23A -57.3(3) . . . . ?
P2A C21A C22A C23A -175.8(2) . . . . ?
C21A C22A C23A C24A 56.8(4) . . . . ?
C22A C23A C24A C25A -55.8(4) . . . . ?
C23A C24A C25A C26A 55.6(4) . . . . ?
C24A C25A C26A C21A -55.9(4) . . . . ?
C22A C21A C26A C25A 56.5(3) . . . . ?
P2A C21A C26A C25A 175.2(2) . . . . ?
P4A P3A C31A C36A 36.6(3) . . . . ?
P2A P3A C31A C36A -49.8(3) . . . . ?
P4A P3A C31A C32A 164.6(3) . . . . ?
P2A P3A C31A C32A 78.1(3) . . . . ?
C36A C31A C32A C33A -56.1(5) . . . . ?
P3A C31A C32A C33A 172.5(4) . . . . ?
C31A C32A C33A C34A 55.9(6) . . . . ?
C32A C33A C34A C35A -56.9(5) . . . . ?
C33A C34A C35A C36A 56.4(6) . . . . ?
C32A C31A C36A C35A 56.8(5) . . . . ?
P3A C31A C36A C35A -176.7(3) . . . . ?
C34A C35A C36A C31A -56.1(6) . . . . ?
P1A P4A C41A C42A 86.1(2) . . . . ?
P3A P4A C41A C42A 172.35(19) . . . . ?
P1A P4A C41A C46A -154.38(16) . . . . ?
P3A P4A C41A C46A -68.09(19) . . . . ?
C46A C41A C42A C43A 55.6(4) . . . . ?
P4A C41A C42A C43A 172.4(2) . . . . ?
C41A C42A C43A C44A -55.4(4) . . . . ?
C42A C43A C44A C45A 55.0(4) . . . . ?
C43A C44A C45A C46A -55.5(4) . . . . ?
C44A C45A C46A C41A 56.7(4) . . . . ?
C42A C41A C46A C45A -56.4(3) . . . . ?
P4A C41A C46A C45A -176.7(2) . . . . ?
C61A As1A C51A C52A 11.5(3) . . . . ?
P1A As1A C51A C52A -88.2(2) . . . . ?
C61A As1A C51A C56A -166.7(2) . . . . ?
P1A As1A C51A C56A 93.6(2) . . . . ?
C56A C51A C52A N1A -178.8(3) . . . . ?
As1A C51A C52A N1A 3.1(4) . . . . ?
C56A C51A C52A C53A 0.2(4) . . . . ?
As1A C51A C52A C53A -178.0(2) . . . . ?
C62A N1A C52A C51A -20.1(4) . . . . ?
C62A N1A C52A C53A 160.8(3) . . . . ?
C51A C52A C53A C54A -0.2(4) . . . . ?
N1A C52A C53A C54A 178.9(3) . . . . ?
C52A C53A C54A C55A -0.2(5) . . . . ?
C53A C54A C55A C56A 0.5(5) . . . . ?
C54A C55A C56A C51A -0.5(5) . . . . ?
C52A C51A C56A C55A 0.1(5) . . . . ?
As1A C51A C56A C55A 178.4(2) . . . . ?
C51A As1A C61A C66A 167.3(2) . . . . ?
P1A As1A C61A C66A -89.6(2) . . . . ?
C51A As1A C61A C62A -15.6(3) . . . . ?
P1A As1A C61A C62A 87.5(2) . . . . ?
C52A N1A C62A C63A -164.2(3) . . . . ?
C52A N1A C62A C61A 15.5(4) . . . . ?
C66A C61A C62A N1A -177.6(3) . . . . ?
As1A C61A C62A N1A 5.4(4) . . . . ?
C66A C61A C62A C63A 2.1(4) . . . . ?
As1A C61A C62A C63A -175.0(2) . . . . ?
N1A C62A C63A C64A 178.6(3) . . . . ?
C61A C62A C63A C64A -1.1(5) . . . . ?
C62A C63A C64A C65A -0.8(5) . . . . ?
C63A C64A C65A C66A 1.7(5) . . . . ?
C64A C65A C66A C61A -0.7(5) . . . . ?
C62A C61A C66A C65A -1.2(5) . . . . ?
As1A C61A C66A C65A 176.0(2) . . . . ?
C61B As1B P1B C11B 42.87(12) . . . . ?
C51B As1B P1B C11B 141.99(12) . . . . ?
C61B As1B P1B P4B -93.12(10) . . . . ?
C51B As1B P1B P4B 6.00(10) . . . . ?
C61B As1B P1B P2B 165.31(9) . . . . ?
C51B As1B P1B P2B -95.58(9) . . . . ?
C11B P1B P2B C21B 112.82(12) . . . . ?
P4B P1B P2B C21B -136.71(9) . . . . ?
As1B P1B P2B C21B -8.11(9) . . . . ?
C11B P1B P2B P3B -143.83(9) . . . . ?
P4B P1B P2B P3B -33.36(3) . . . . ?
As1B P1B P2B P3B 95.23(3) . . . . ?
C21B P2B P3B C31B -125.31(12) . . . . ?
P1B P2B P3B C31B 131.20(9) . . . . ?
C21B P2B P3B P4B 136.45(9) . . . . ?
P1B P2B P3B P4B 32.96(3) . . . . ?
C11B P1B P4B C41B -106.38(13) . . . . ?
P2B P1B P4B C41B 142.66(9) . . . . ?
As1B P1B P4B C41B 28.89(10) . . . . ?
C11B P1B P4B P3B 144.51(9) . . . . ?
P2B P1B P4B P3B 33.55(3) . . . . ?
As1B P1B P4B P3B -80.23(4) . . . . ?
C31B P3B P4B C41B 120.96(12) . . . . ?
P2B P3B P4B C41B -139.91(9) . . . . ?
C31B P3B P4B P1B -132.13(9) . . . . ?
P2B P3B P4B P1B -33.01(3) . . . . ?
P4B P1B C11B C16B -23.2(2) . . . . ?
P2B P1B C11B C16B 70.38(19) . . . . ?
As1B P1B C11B C16B -167.03(17) . . . . ?
P4B P1B C11B C12B -147.29(16) . . . . ?
P2B P1B C11B C12B -53.7(2) . . . . ?
As1B P1B C11B C12B 68.91(19) . . . . ?
C16B C11B C12B C13B 56.0(3) . . . . ?
P1B C11B C12B C13B -179.55(19) . . . . ?
C11B C12B C13B C14B -57.2(3) . . . . ?
C12B C13B C14B C15B 57.2(3) . . . . ?
C13B C14B C15B C16B -56.3(3) . . . . ?
C14B C15B C16B C11B 55.3(3) . . . . ?
C12B C11B C16B C15B -55.0(3) . . . . ?
P1B C11B C16B C15B -179.0(2) . . . . ?
P1B P2B C21B C22B -76.31(18) . . . . ?
P3B P2B C21B C22B -164.15(16) . . . . ?
P1B P2B C21B C26B 161.89(16) . . . . ?
P3B P2B C21B C26B 74.05(18) . . . . ?
C26B C21B C22B C23B -56.8(3) . . . . ?
P2B C21B C22B C23B -176.81(19) . . . . ?
C21B C22B C23B C24B 55.7(3) . . . . ?
C22B C23B C24B C25B -55.1(4) . . . . ?
C23B C24B C25B C26B 55.2(4) . . . . ?
C24B C25B C26B C21B -54.8(3) . . . . ?
C22B C21B C26B C25B 55.8(3) . . . . ?
P2B C21B C26B C25B 177.0(2) . . . . ?
P4B P3B C31B C32B 157.86(17) . . . . ?
P2B P3B C31B C32B 72.07(18) . . . . ?
P4B P3B C31B C36B -80.39(18) . . . . ?
P2B P3B C31B C36B -166.18(17) . . . . ?
C36B C31B C32B C33B 55.9(3) . . . . ?
P3B C31B C32B C33B 176.70(19) . . . . ?
C31B C32B C33B C34B -56.5(3) . . . . ?
C32B C33B C34B C35B 56.0(3) . . . . ?
C33B C34B C35B C36B -55.4(3) . . . . ?
C34B C35B C36B C31B 55.0(3) . . . . ?
C32B C31B C36B C35B -55.0(3) . . . . ?
P3B C31B C36B C35B -176.29(19) . . . . ?
P1B P4B C41B C46B -163.38(16) . . . . ?
P3B P4B C41B C46B -72.57(19) . . . . ?
P1B P4B C41B C42B 76.04(19) . . . . ?
P3B P4B C41B C42B 166.84(16) . . . . ?
C46B C41B C42B C43B 53.7(3) . . . . ?
P4B C41B C42B C43B 171.6(2) . . . . ?
C41B C42B C43B C44B -54.9(3) . . . . ?
C42B C43B C44B C45B 57.4(3) . . . . ?
C43B C44B C45B C46B -58.0(3) . . . . ?
C42B C41B C46B C45B -54.8(3) . . . . ?
P4B C41B C46B C45B -173.0(2) . . . . ?
C44B C45B C46B C41B 56.8(3) . . . . ?
C61B As1B C51B C56B -177.0(2) . . . . ?
P1B As1B C51B C56B 84.3(2) . . . . ?
C61B As1B C51B C52B 1.7(2) . . . . ?
P1B As1B C51B C52B -97.0(2) . . . . ?
C62B N1B C52B C51B -3.5(5) . . . . ?
C62B N1B C52B C53B 177.3(3) . . . . ?
C56B C51B C52B N1B 179.9(3) . . . . ?
As1B C51B C52B N1B 1.3(4) . . . . ?
C56B C51B C52B C53B -0.9(4) . . . . ?
As1B C51B C52B C53B -179.5(2) . . . . ?
N1B C52B C53B C54B 178.9(3) . . . . ?
C51B C52B C53B C54B -0.3(4) . . . . ?
C52B C53B C54B C55B 1.3(5) . . . . ?
C53B C54B C55B C56B -0.9(5) . . . . ?
C54B C55B C56B C51B -0.4(5) . . . . ?
C52B C51B C56B C55B 1.3(4) . . . . ?
As1B C51B C56B C55B 180.0(2) . . . . ?
C51B As1B C61B C62B -3.5(2) . . . . ?
P1B As1B C61B C62B 96.9(2) . . . . ?
C51B As1B C61B C66B 176.8(2) . . . . ?
P1B As1B C61B C66B -82.8(2) . . . . ?
C52B N1B C62B C61B 1.4(4) . . . . ?
C52B N1B C62B C63B -178.0(3) . . . . ?
C66B C61B C62B N1B -177.7(3) . . . . ?
As1B C61B C62B N1B 2.5(4) . . . . ?
C66B C61B C62B C63B 1.7(4) . . . . ?
As1B C61B C62B C63B -178.0(2) . . . . ?
N1B C62B C63B C64B 179.3(3) . . . . ?
C61B C62B C63B C64B -0.2(4) . . . . ?
C62B C63B C64B C65B -0.7(5) . . . . ?
C63B C64B C65B C66B -0.1(5) . . . . ?
C64B C65B C66B C61B 1.7(5) . . . . ?
C62B C61B C66B C65B -2.6(4) . . . . ?
As1B C61B C66B C65B 177.2(2) . . . . ?
