#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:52:57 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180159 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/55/7105570.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_7105570
loop_
_publ_author_name
'Lindquist, Nathan R.'
'Carter, Timothy G.'
'Cangelosi, Virginia M.'
'Zakharov, Lev N.'
'Johnson, Darren W.'
_publ_section_title
;
 Three's company: co-crystallization of a self-assembled S4
 metallacyclophane with two diastereomeric metallacycle intermediates
;
_journal_issue                   20
_journal_name_full               'Chemical Communications'
_journal_page_first              3505
_journal_paper_doi               10.1039/b927034e
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C37 H39 As7 Cl11 S14'
_chemical_formula_weight         1846.91
_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           SHELXLTL
_cell_angle_alpha                80.5640(10)
_cell_angle_beta                 80.5110(10)
_cell_angle_gamma                61.5270(10)
_cell_formula_units_Z            2
_cell_length_a                   14.3168(10)
_cell_length_b                   14.5379(10)
_cell_length_c                   16.8865(11)
_cell_measurement_reflns_used    5310
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.26
_cell_volume                     3032.5(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector Bruker Apex'
_diffrn_measurement_method       'phi and omega 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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34380
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    4.808
_exptl_absorpt_correction_T_max  0.6997
_exptl_absorpt_correction_T_min  0.4782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.023
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1806
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.166
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         13158
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0360P)²+2.0878P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                11084
_reflns_number_total             13158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b927034e.txt
_cod_data_source_block           nathr3
_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_original_sg_symbol_H-M      P-1
_cod_database_code               7105570
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 0.36874(3) 0.86049(3) 0.12823(2) 0.02209(8) Uani 1 1 d . . .
As2 As 0.08464(3) 1.08720(3) 0.115772(19) 0.02150(8) Uani 1 1 d . . .
As3 As 0.07423(3) 1.12570(3) 0.328787(19) 0.02166(8) Uani 1 1 d . . .
As4 As 0.33876(3) 0.87667(3) 0.34991(2) 0.02336(8) Uani 1 1 d . . .
As5 As 0.25217(3) 0.33588(3) 0.71399(2) 0.02965(9) Uani 1 1 d . . .
As6 As 0.62118(3) -0.34449(3) 0.72202(2) 0.03770(10) Uani 1 1 d . . .
As7 As 0.62640(3) 0.56934(3) 0.00007(2) 0.02450(8) Uani 1 1 d . . .
Cl1 Cl 0.42161(8) 0.87017(7) -0.00399(5) 0.0375(2) Uani 1 1 d . . .
Cl2 Cl -0.09253(7) 1.17257(7) 0.10795(5) 0.03058(18) Uani 1 1 d . . .
Cl3 Cl 0.07487(7) 1.18945(7) 0.44074(5) 0.03323(19) Uani 1 1 d . . .
Cl4 Cl 0.46256(7) 0.71337(7) 0.38246(6) 0.0413(2) Uani 1 1 d . . .
Cl5 Cl 0.08227(8) 0.43560(7) 0.69059(6) 0.0427(2) Uani 1 1 d . . .
Cl6 Cl 0.55951(10) -0.45928(7) 0.72788(7) 0.0549(3) Uani 1 1 d . . .
Cl7 Cl 0.64601(8) 0.40942(7) 0.04361(5) 0.0349(2) Uani 1 1 d . . .
S1 S 0.40897(7) 0.69187(6) 0.15262(5) 0.02648(18) Uani 1 1 d . . .
S2 S 0.51917(6) 0.82887(6) 0.17463(6) 0.02674(18) Uani 1 1 d . . .
S3 S 0.12926(6) 0.95813(6) 0.03907(5) 0.02274(17) Uani 1 1 d . . .
S4 S 0.13973(7) 1.17086(7) 0.01224(5) 0.02742(18) Uani 1 1 d . . .
S5 S -0.08009(6) 1.11954(6) 0.35265(5) 0.02510(17) Uani 1 1 d . . .
S6 S 0.00085(6) 1.27786(6) 0.25154(5) 0.02505(17) Uani 1 1 d . . .
S7 S 0.22001(7) 0.88926(7) 0.45707(5) 0.02555(18) Uani 1 1 d . . .
S8 S 0.39399(7) 0.96952(7) 0.40331(5) 0.02808(18) Uani 1 1 d . . .
S9 S 0.22465(6) 0.23589(6) 0.82098(5) 0.02479(17) Uani 1 1 d . . .
S10 S 0.30694(7) 0.24126(7) 0.60954(5) 0.02924(19) Uani 1 1 d . . .
S11 S 0.55435(8) -0.24680(7) 0.60945(5) 0.0383(2) Uani 1 1 d . . .
S12 S 0.51454(7) -0.25517(7) 0.82391(5) 0.0314(2) Uani 1 1 d . . .
S13 S 0.75612(6) 0.52673(6) -0.10296(5) 0.02449(17) Uani 1 1 d . . .
S14 S 0.69892(6) 0.59147(6) 0.09819(5) 0.02559(18) Uani 1 1 d . . .
C1 C 0.2755(3) 0.7052(2) 0.1492(2) 0.0240(7) Uani 1 1 d . . .
H1A H 0.2531 0.7346 0.0944 0.029 Uiso 1 1 calc R . .
H1B H 0.2791 0.6346 0.1596 0.029 Uiso 1 1 calc R . .
C2 C 0.0634(3) 0.8868(3) 0.10371(19) 0.0226(7) Uani 1 1 d . . .
H2A H -0.0150 0.9309 0.1051 0.027 Uiso 1 1 calc R . .
H2B H 0.0821 0.8217 0.0798 0.027 Uiso 1 1 calc R . .
C3 C -0.0317(2) 0.9791(2) 0.38689(19) 0.0227(7) Uani 1 1 d . . .
H3A H 0.0018 0.9637 0.4375 0.027 Uiso 1 1 calc R . .
H3B H -0.0938 0.9648 0.3996 0.027 Uiso 1 1 calc R . .
C4 C 0.1784(3) 0.7960(3) 0.43289(18) 0.0229(7) Uani 1 1 d . . .
H4A H 0.2386 0.7240 0.4380 0.028 Uiso 1 1 calc R . .
H4B H 0.1185 0.7977 0.4724 0.028 Uiso 1 1 calc R . .
C5 C 0.1925(2) 0.7751(2) 0.20979(18) 0.0197(6) Uani 1 1 d . . .
C6 C 0.0941(2) 0.8584(2) 0.18869(18) 0.0198(6) Uani 1 1 d . . .
C7 C 0.0243(2) 0.9210(2) 0.24760(18) 0.0196(6) Uani 1 1 d . . .
H7A H -0.0423 0.9769 0.2331 0.023 Uiso 1 1 calc R . .
C8 C 0.0475(2) 0.9055(2) 0.32739(18) 0.0190(6) Uani 1 1 d . . .
C9 C 0.1442(2) 0.8204(2) 0.34931(18) 0.0202(6) Uani 1 1 d . . .
C10 C 0.2137(2) 0.7566(2) 0.29025(18) 0.0199(6) Uani 1 1 d . . .
H10A H 0.2784 0.6981 0.3054 0.024 Uiso 1 1 calc R . .
C11 C 0.5164(2) 0.9566(2) 0.1400(2) 0.0248(7) Uani 1 1 d . . .
H11A H 0.5762 0.9586 0.1605 0.030 Uiso 1 1 calc R . .
H11B H 0.5272 0.9640 0.0803 0.030 Uiso 1 1 calc R . .
C12 C 0.1706(3) 1.2536(2) 0.06405(19) 0.0224(7) Uani 1 1 d . . .
H12A H 0.2041 1.2894 0.0236 0.027 Uiso 1 1 calc R . .
H12B H 0.1029 1.3085 0.0881 0.027 Uiso 1 1 calc R . .
C13 C 0.1130(2) 1.3102(2) 0.2370(2) 0.0226(7) Uani 1 1 d . . .
H13A H 0.0968 1.3723 0.1968 0.027 Uiso 1 1 calc R . .
H13B H 0.1202 1.3292 0.2886 0.027 Uiso 1 1 calc R . .
C14 C 0.4586(2) 1.0111(3) 0.3121(2) 0.0243(7) Uani 1 1 d . . .
H14A H 0.4878 1.0548 0.3270 0.029 Uiso 1 1 calc R . .
H14B H 0.5194 0.9479 0.2903 0.029 Uiso 1 1 calc R . .
C15 C 0.4133(2) 1.0477(2) 0.16742(19) 0.0205(6) Uani 1 1 d . . .
C16 C 0.3420(2) 1.1092(2) 0.11011(19) 0.0203(6) Uani 1 1 d . . .
H16A H 0.3612 1.0923 0.0558 0.024 Uiso 1 1 calc R . .
C17 C 0.2439(2) 1.1941(2) 0.12947(18) 0.0186(6) Uani 1 1 d . . .
C18 C 0.2172(2) 1.2210(2) 0.20899(19) 0.0192(6) Uani 1 1 d . . .
C19 C 0.2888(2) 1.1595(2) 0.26628(18) 0.0199(6) Uani 1 1 d . . .
H19A H 0.2708 1.1775 0.3203 0.024 Uiso 1 1 calc R . .
C20 C 0.3856(2) 1.0727(2) 0.24681(19) 0.0196(6) Uani 1 1 d . . .
C21 C 0.1523(2) 0.1753(3) 0.7894(2) 0.0254(7) Uani 1 1 d . . .
H21A H 0.1126 0.1568 0.8377 0.030 Uiso 1 1 calc R . .
H21B H 0.0992 0.2276 0.7532 0.030 Uiso 1 1 calc R . .
C22 C 0.2138(3) 0.1876(3) 0.6105(2) 0.0261(7) Uani 1 1 d . . .
H22A H 0.1414 0.2389 0.6310 0.031 Uiso 1 1 calc R . .
H22B H 0.2109 0.1771 0.5547 0.031 Uiso 1 1 calc R . .
C23 C 0.4102(3) -0.2044(3) 0.6258(2) 0.0348(9) Uani 1 1 d . . .
H23A H 0.3825 -0.1900 0.5728 0.042 Uiso 1 1 calc R . .
H23B H 0.3985 -0.2628 0.6564 0.042 Uiso 1 1 calc R . .
C24 C 0.3764(3) -0.2152(3) 0.8077(2) 0.0315(8) Uani 1 1 d . . .
H24A H 0.3744 -0.2710 0.7824 0.038 Uiso 1 1 calc R . .
H24B H 0.3328 -0.2076 0.8605 0.038 Uiso 1 1 calc R . .
C25 C 0.2225(2) 0.0780(3) 0.7466(2) 0.0229(7) Uani 1 1 d . . .
C26 C 0.2465(2) 0.0842(2) 0.66275(19) 0.0223(7) Uani 1 1 d . . .
C27 C 0.3067(3) -0.0095(3) 0.6267(2) 0.0255(7) Uani 1 1 d . . .
H27A H 0.3207 -0.0058 0.5696 0.031 Uiso 1 1 calc R . .
C28 C 0.3473(3) -0.1081(3) 0.6706(2) 0.0268(7) Uani 1 1 d . . .
C29 C 0.3281(3) -0.1129(3) 0.7546(2) 0.0262(7) Uani 1 1 d . . .
C30 C 0.2649(3) -0.0200(3) 0.7911(2) 0.0264(7) Uani 1 1 d . . .
H30A H 0.2503 -0.0238 0.8482 0.032 Uiso 1 1 calc R . .
C31 C 0.8787(2) 0.4200(2) -0.0634(2) 0.0238(7) Uani 1 1 d . . .
H31A H 0.8594 0.3745 -0.0210 0.029 Uiso 1 1 calc R . .
H31B H 0.9243 0.3766 -0.1074 0.029 Uiso 1 1 calc R . .
C32 C 0.8299(2) 0.4759(2) 0.10722(19) 0.0240(7) Uani 1 1 d . . .
H32A H 0.8481 0.4642 0.1633 0.029 Uiso 1 1 calc R . .
H32B H 0.8258 0.4133 0.0961 0.029 Uiso 1 1 calc R . .
C33 C 0.9411(2) 0.4596(2) -0.02866(19) 0.0199(6) Uani 1 1 d . . .
C34 C 0.9174(2) 0.4873(2) 0.05043(19) 0.0205(6) Uani 1 1 d . . .
C35 C 0.9767(2) 0.5272(2) 0.07728(19) 0.0204(6) Uani 1 1 d . . .
H35A H 0.9604 0.5461 0.1310 0.025 Uiso 1 1 calc R . .
Cl1S Cl 0.13938(13) 0.58223(11) 0.39227(9) 0.0788(4) Uani 1 1 d . . .
Cl2S Cl 0.12817(11) 0.38717(9) 0.44465(7) 0.0593(3) Uani 1 1 d . . .
C1S C 0.1577(5) 0.4825(4) 0.4698(3) 0.0623(14) Uani 1 1 d . . .
H1SA H 0.1113 0.5134 0.5187 0.075 Uiso 1 1 calc R . .
H1SB H 0.2328 0.4483 0.4826 0.075 Uiso 1 1 calc R . .
Cl3S Cl 0.6057(2) 0.49788(18) 0.51801(16) 0.0591(6) Uani 0.50 1 d PD A 1
Cl4S Cl 0.7306(4) 0.3997(3) 0.3735(2) 0.0979(12) Uani 0.50 1 d PD A 1
C2S C 0.6093(8) 0.4373(7) 0.4350(5) 0.058(3) Uani 0.50 1 d PD A 1
H2SA H 0.5990 0.3744 0.4546 0.070 Uiso 0.50 1 calc PR A 1
H2SB H 0.5498 0.4866 0.4027 0.070 Uiso 0.50 1 calc PR A 1
Cl3A Cl 0.6931(5) 0.4631(4) 0.4287(4) 0.165(3) Uani 0.50 1 d PD B 2
Cl4A Cl 0.7171(3) 0.3759(4) 0.2770(3) 0.1187(15) Uani 0.50 1 d PD B 2
C2SA C 0.6411(12) 0.4633(11) 0.3411(10) 0.137(8) Uani 0.50 1 d PD B 2
H2SC H 0.5760 0.4547 0.3584 0.164 Uiso 0.50 1 calc PR B 2
H2SD H 0.6183 0.5339 0.3111 0.164 Uiso 0.50 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'
S S 0.1246 0.1234 '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'
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
S1 As1 S2 90.91(3) . . ?
S1 As1 Cl1 100.77(3) . . ?
S2 As1 Cl1 98.23(4) . . ?
S4 As2 S3 89.10(3) . . ?
S4 As2 Cl2 100.78(3) . . ?
S3 As2 Cl2 99.47(3) . . ?
S5 As3 S6 91.36(3) . . ?
S5 As3 Cl3 101.27(3) . . ?
S6 As3 Cl3 98.29(4) . . ?
S8 As4 Cl4 101.17(4) . . ?
S8 As4 S7 90.93(3) . . ?
Cl4 As4 S7 97.94(4) . . ?
S10 As5 Cl5 98.64(4) . . ?
S10 As5 S9 106.65(3) . . ?
Cl5 As5 S9 97.23(4) . . ?
Cl6 As6 S12 98.24(4) . . ?
Cl6 As6 S11 98.70(4) . . ?
S12 As6 S11 106.26(4) . . ?
Cl7 As7 S14 98.55(3) . . ?
Cl7 As7 S13 98.38(3) . . ?
S14 As7 S13 104.14(3) . . ?
C1 S1 As1 98.30(10) . . ?
C11 S2 As1 98.25(11) . . ?
C2 S3 As2 99.22(11) . . ?
C12 S4 As2 101.40(10) . . ?
C3 S5 As3 99.83(10) . . ?
C13 S6 As3 98.90(10) . . ?
C4 S7 As4 98.30(10) . . ?
C14 S8 As4 99.48(11) . . ?
C21 S9 As5 107.13(11) . . ?
C22 S10 As5 107.02(11) . . ?
C23 S11 As6 105.91(12) . . ?
C24 S12 As6 108.13(12) . . ?
C31 S13 As7 107.47(11) . . ?
C32 S14 As7 107.11(11) . . ?
C5 C1 S1 113.0(2) . . ?
C5 C1 H1A 109.0 . . ?
S1 C1 H1A 109.0 . . ?
C5 C1 H1B 109.0 . . ?
S1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C6 C2 S3 113.1(2) . . ?
C6 C2 H2A 109.0 . . ?
S3 C2 H2A 109.0 . . ?
C6 C2 H2B 109.0 . . ?
S3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C8 C3 S5 114.9(2) . . ?
C8 C3 H3A 108.6 . . ?
S5 C3 H3A 108.6 . . ?
C8 C3 H3B 108.6 . . ?
S5 C3 H3B 108.6 . . ?
H3A C3 H3B 107.5 . . ?
C9 C4 S7 112.6(2) . . ?
C9 C4 H4A 109.1 . . ?
S7 C4 H4A 109.1 . . ?
C9 C4 H4B 109.1 . . ?
S7 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C10 C5 C6 118.2(3) . . ?
C10 C5 C1 119.0(3) . . ?
C6 C5 C1 122.7(3) . . ?
C7 C6 C5 118.8(3) . . ?
C7 C6 C2 118.1(3) . . ?
C5 C6 C2 122.9(3) . . ?
C6 C7 C8 122.9(3) . . ?
C6 C7 H7A 118.5 . . ?
C8 C7 H7A 118.5 . . ?
C7 C8 C9 118.4(3) . . ?
C7 C8 C3 119.4(3) . . ?
C9 C8 C3 122.2(3) . . ?
C10 C9 C8 118.6(3) . . ?
C10 C9 C4 118.0(3) . . ?
C8 C9 C4 123.4(3) . . ?
C9 C10 C5 122.9(3) . . ?
C9 C10 H10A 118.6 . . ?
C5 C10 H10A 118.6 . . ?
C15 C11 S2 112.8(2) . . ?
C15 C11 H11A 109.0 . . ?
S2 C11 H11A 109.0 . . ?
C15 C11 H11B 109.0 . . ?
S2 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C17 C12 S4 114.1(2) . . ?
C17 C12 H12A 108.7 . . ?
S4 C12 H12A 108.7 . . ?
C17 C12 H12B 108.7 . . ?
S4 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
C18 C13 S6 112.7(2) . . ?
C18 C13 H13A 109.0 . . ?
S6 C13 H13A 109.0 . . ?
C18 C13 H13B 109.0 . . ?
S6 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C20 C14 S8 114.1(2) . . ?
C20 C14 H14A 108.7 . . ?
S8 C14 H14A 108.7 . . ?
C20 C14 H14B 108.7 . . ?
S8 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C20 C15 C16 118.9(3) . . ?
C20 C15 C11 123.2(3) . . ?
C16 C15 C11 117.9(3) . . ?
C17 C16 C15 122.5(3) . . ?
C17 C16 H16A 118.8 . . ?
C15 C16 H16A 118.8 . . ?
C16 C17 C18 118.7(3) . . ?
C16 C17 C12 118.7(3) . . ?
C18 C17 C12 122.6(3) . . ?
C19 C18 C17 118.7(3) . . ?
C19 C18 C13 117.9(3) . . ?
C17 C18 C13 123.3(3) . . ?
C20 C19 C18 122.2(3) . . ?
C20 C19 H19A 118.9 . . ?
C18 C19 H19A 118.9 . . ?
C15 C20 C19 119.0(3) . . ?
C15 C20 C14 122.2(3) . . ?
C19 C20 C14 118.8(3) . . ?
C25 C21 S9 114.2(2) . . ?
C25 C21 H21A 108.7 . . ?
S9 C21 H21A 108.7 . . ?
C25 C21 H21B 108.7 . . ?
S9 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C26 C22 S10 111.9(2) . . ?
C26 C22 H22A 109.2 . . ?
S10 C22 H22A 109.2 . . ?
C26 C22 H22B 109.2 . . ?
S10 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C28 C23 S11 114.2(2) . . ?
C28 C23 H23A 108.7 . . ?
S11 C23 H23A 108.7 . . ?
C28 C23 H23B 108.7 . . ?
S11 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C29 C24 S12 112.4(2) . . ?
C29 C24 H24A 109.1 . . ?
S12 C24 H24A 109.1 . . ?
C29 C24 H24B 109.1 . . ?
S12 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
C30 C25 C26 119.1(3) . . ?
C30 C25 C21 119.6(3) . . ?
C26 C25 C21 121.3(3) . . ?
C27 C26 C25 118.2(3) . . ?
C27 C26 C22 119.0(3) . . ?
C25 C26 C22 122.8(3) . . ?
C28 C27 C26 123.0(3) . . ?
C28 C27 H27A 118.5 . . ?
C26 C27 H27A 118.5 . . ?
C27 C28 C29 118.2(3) . . ?
C27 C28 C23 118.8(3) . . ?
C29 C28 C23 123.0(3) . . ?
C30 C29 C28 119.2(3) . . ?
C30 C29 C24 118.7(3) . . ?
C28 C29 C24 122.1(3) . . ?
C25 C30 C29 122.2(3) . . ?
C25 C30 H30A 118.9 . . ?
C29 C30 H30A 118.9 . . ?
C33 C31 S13 112.8(2) . . ?
C33 C31 H31A 109.0 . . ?
S13 C31 H31A 109.0 . . ?
C33 C31 H31B 109.0 . . ?
S13 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C34 C32 S14 112.9(2) . . ?
C34 C32 H32A 109.0 . . ?
S14 C32 H32A 109.0 . . ?
C34 C32 H32B 109.0 . . ?
S14 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
C35 C33 C34 118.6(3) 2_765 . ?
C35 C33 C31 119.2(3) 2_765 . ?
C34 C33 C31 122.2(3) . . ?
C35 C34 C33 118.7(3) . . ?
C35 C34 C32 119.0(3) . . ?
C33 C34 C32 122.3(3) . . ?
C33 C35 C34 122.7(3) 2_765 . ?
C33 C35 H35A 118.6 2_765 . ?
C34 C35 H35A 118.6 . . ?
Cl1S C1S Cl2S 112.2(3) . . ?
Cl1S C1S H1SA 109.2 . . ?
Cl2S C1S H1SA 109.2 . . ?
Cl1S C1S H1SB 109.2 . . ?
Cl2S C1S H1SB 109.2 . . ?
H1SA C1S H1SB 107.9 . . ?
Cl4S C2S Cl3S 111.9(5) . . ?
Cl4S C2S H2SA 109.2 . . ?
Cl3S C2S H2SA 109.2 . . ?
Cl4S C2S H2SB 109.2 . . ?
Cl3S C2S H2SB 109.2 . . ?
H2SA C2S H2SB 107.9 . . ?
Cl4A C2SA Cl3A 119.2(9) . . ?
Cl4A C2SA H2SC 107.5 . . ?
Cl3A C2SA H2SC 107.5 . . ?
Cl4A C2SA H2SD 107.5 . . ?
Cl3A C2SA H2SD 107.5 . . ?
H2SC C2SA H2SD 107.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 S1 2.2163(9) . ?
As1 S2 2.2265(9) . ?
As1 Cl1 2.2404(9) . ?
As2 S4 2.2182(9) . ?
As2 S3 2.2333(9) . ?
As2 Cl2 2.2466(9) . ?
As3 S5 2.2214(9) . ?
As3 S6 2.2336(9) . ?
As3 Cl3 2.2409(9) . ?
As4 S8 2.2163(9) . ?
As4 Cl4 2.2273(9) . ?
As4 S7 2.2351(9) . ?
As5 S10 2.2200(9) . ?
As5 Cl5 2.2229(10) . ?
As5 S9 2.2323(9) . ?
As6 Cl6 2.2126(12) . ?
As6 S12 2.2256(10) . ?
As6 S11 2.2283(10) . ?
As7 Cl7 2.2157(9) . ?
As7 S14 2.2332(9) . ?
As7 S13 2.2473(9) . ?
S1 C1 1.837(3) . ?
S2 C11 1.837(3) . ?
S3 C2 1.838(3) . ?
S4 C12 1.841(3) . ?
S5 C3 1.838(3) . ?
S6 C13 1.848(3) . ?
S7 C4 1.841(3) . ?
S8 C14 1.830(3) . ?
S9 C21 1.827(3) . ?
S10 C22 1.835(3) . ?
S11 C23 1.835(4) . ?
S12 C24 1.832(4) . ?
S13 C31 1.839(3) . ?
S14 C32 1.836(3) . ?
C1 C5 1.509(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C6 1.505(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.504(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C9 1.502(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.396(4) . ?
C5 C6 1.406(4) . ?
C6 C7 1.385(4) . ?
C7 C8 1.397(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.404(4) . ?
C9 C10 1.393(4) . ?
C10 H10A 0.9500 . ?
C11 C15 1.504(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C17 1.508(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.501(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C20 1.509(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C20 1.390(4) . ?
C15 C16 1.396(4) . ?
C16 C17 1.389(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.401(4) . ?
C18 C19 1.399(4) . ?
C19 C20 1.393(4) . ?
C19 H19A 0.9500 . ?
C21 C25 1.508(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C26 1.513(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C28 1.504(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C29 1.509(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.393(5) . ?
C25 C26 1.400(4) . ?
C26 C27 1.395(4) . ?
C27 C28 1.395(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.397(5) . ?
C29 C30 1.394(5) . ?
C30 H30A 0.9500 . ?
C31 C33 1.499(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C34 1.505(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C35 1.393(4) 2_765 ?
C33 C34 1.399(4) . ?
C34 C35 1.395(4) . ?
C35 C33 1.393(4) 2_765 ?
C35 H35A 0.9500 . ?
Cl1S C1S 1.735(5) . ?
Cl2S C1S 1.759(4) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
Cl3S C2S 1.755(9) . ?
Cl4S C2S 1.754(10) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
Cl3A C2SA 1.762(13) . ?
Cl4A C2SA 1.647(13) . ?
C2SA H2SC 0.9900 . ?
C2SA H2SD 0.9900 . ?
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
S2 As1 S1 C1 162.62(11) . . . . ?
Cl1 As1 S1 C1 -98.82(11) . . . . ?
S1 As1 S2 C11 168.58(11) . . . . ?
Cl1 As1 S2 C11 67.56(11) . . . . ?
S4 As2 S3 C2 -167.71(11) . . . . ?
Cl2 As2 S3 C2 -66.93(11) . . . . ?
S3 As2 S4 C12 -155.86(11) . . . . ?
Cl2 As2 S4 C12 104.66(11) . . . . ?
S6 As3 S5 C3 161.34(11) . . . . ?
Cl3 As3 S5 C3 -99.92(11) . . . . ?
S5 As3 S6 C13 171.35(11) . . . . ?
Cl3 As3 S6 C13 69.76(11) . . . . ?
S8 As4 S7 C4 -170.84(11) . . . . ?
Cl4 As4 S7 C4 -69.42(11) . . . . ?
Cl4 As4 S8 C14 101.10(11) . . . . ?
S7 As4 S8 C14 -160.62(11) . . . . ?
S10 As5 S9 C21 -44.74(11) . . . . ?
Cl5 As5 S9 C21 56.57(11) . . . . ?
Cl5 As5 S10 C22 -51.45(11) . . . . ?
S9 As5 S10 C22 48.83(11) . . . . ?
Cl6 As6 S11 C23 54.70(12) . . . . ?
S12 As6 S11 C23 -46.58(12) . . . . ?
Cl6 As6 S12 C24 -51.93(12) . . . . ?
S11 As6 S12 C24 49.69(12) . . . . ?
Cl7 As7 S13 C31 -51.04(11) . . . . ?
S14 As7 S13 C31 50.03(11) . . . . ?
Cl7 As7 S14 C32 51.52(11) . . . . ?
S13 As7 S14 C32 -49.43(12) . . . . ?
As1 S1 C1 C5 -58.3(2) . . . . ?
As2 S3 C2 C6 -53.1(2) . . . . ?
As3 S5 C3 C8 -57.9(2) . . . . ?
As4 S7 C4 C9 -52.6(2) . . . . ?
S1 C1 C5 C10 -50.6(3) . . . . ?
S1 C1 C5 C6 129.5(3) . . . . ?
C10 C5 C6 C7 2.4(4) . . . . ?
C1 C5 C6 C7 -177.6(3) . . . . ?
C10 C5 C6 C2 178.9(3) . . . . ?
C1 C5 C6 C2 -1.2(4) . . . . ?
S3 C2 C6 C7 100.0(3) . . . . ?
S3 C2 C6 C5 -76.4(3) . . . . ?
C5 C6 C7 C8 0.4(4) . . . . ?
C2 C6 C7 C8 -176.2(3) . . . . ?
C6 C7 C8 C9 -2.3(4) . . . . ?
C6 C7 C8 C3 178.2(3) . . . . ?
S5 C3 C8 C7 -49.7(3) . . . . ?
S5 C3 C8 C9 130.9(3) . . . . ?
C7 C8 C9 C10 1.4(4) . . . . ?
C3 C8 C9 C10 -179.2(3) . . . . ?
C7 C8 C9 C4 179.6(3) . . . . ?
C3 C8 C9 C4 -1.0(5) . . . . ?
S7 C4 C9 C10 105.0(3) . . . . ?
S7 C4 C9 C8 -73.2(3) . . . . ?
C8 C9 C10 C5 1.5(4) . . . . ?
C4 C9 C10 C5 -176.8(3) . . . . ?
C6 C5 C10 C9 -3.5(4) . . . . ?
C1 C5 C10 C9 176.6(3) . . . . ?
As1 S2 C11 C15 53.5(2) . . . . ?
As2 S4 C12 C17 52.2(2) . . . . ?
As3 S6 C13 C18 50.8(2) . . . . ?
As4 S8 C14 C20 58.3(2) . . . . ?
S2 C11 C15 C20 72.6(3) . . . . ?
S2 C11 C15 C16 -106.8(3) . . . . ?
C20 C15 C16 C17 -0.4(4) . . . . ?
C11 C15 C16 C17 179.0(3) . . . . ?
C15 C16 C17 C18 2.1(4) . . . . ?
C15 C16 C17 C12 -178.0(3) . . . . ?
S4 C12 C17 C16 55.2(3) . . . . ?
S4 C12 C17 C18 -124.9(3) . . . . ?
C16 C17 C18 C19 -1.9(4) . . . . ?
C12 C17 C18 C19 178.2(3) . . . . ?
C16 C17 C18 C13 -179.2(3) . . . . ?
C12 C17 C18 C13 0.9(4) . . . . ?
S6 C13 C18 C19 -100.7(3) . . . . ?
S6 C13 C18 C17 76.6(3) . . . . ?
C17 C18 C19 C20 0.1(4) . . . . ?
C13 C18 C19 C20 177.6(3) . . . . ?
C16 C15 C20 C19 -1.4(4) . . . . ?
C11 C15 C20 C19 179.2(3) . . . . ?
C16 C15 C20 C14 -179.3(3) . . . . ?
C11 C15 C20 C14 1.4(4) . . . . ?
C18 C19 C20 C15 1.5(4) . . . . ?
C18 C19 C20 C14 179.5(3) . . . . ?
S8 C14 C20 C15 -130.1(3) . . . . ?
S8 C14 C20 C19 52.0(3) . . . . ?
As5 S9 C21 C25 82.5(2) . . . . ?
As5 S10 C22 C26 -87.3(2) . . . . ?
As6 S11 C23 C28 83.9(3) . . . . ?
As6 S12 C24 C29 -86.0(3) . . . . ?
S9 C21 C25 C30 89.8(3) . . . . ?
S9 C21 C25 C26 -89.8(3) . . . . ?
C30 C25 C26 C27 4.1(4) . . . . ?
C21 C25 C26 C27 -176.2(3) . . . . ?
C30 C25 C26 C22 -173.4(3) . . . . ?
C21 C25 C26 C22 6.2(5) . . . . ?
S10 C22 C26 C27 -95.4(3) . . . . ?
S10 C22 C26 C25 82.1(3) . . . . ?
C25 C26 C27 C28 -2.6(5) . . . . ?
C22 C26 C27 C28 175.0(3) . . . . ?
C26 C27 C28 C29 -1.1(5) . . . . ?
C26 C27 C28 C23 179.4(3) . . . . ?
S11 C23 C28 C27 90.2(3) . . . . ?
S11 C23 C28 C29 -89.3(4) . . . . ?
C27 C28 C29 C30 3.3(5) . . . . ?
C23 C28 C29 C30 -177.2(3) . . . . ?
C27 C28 C29 C24 -174.8(3) . . . . ?
C23 C28 C29 C24 4.7(5) . . . . ?
S12 C24 C29 C30 -97.0(3) . . . . ?
S12 C24 C29 C28 81.1(4) . . . . ?
C26 C25 C30 C29 -2.0(5) . . . . ?
C21 C25 C30 C29 178.4(3) . . . . ?
C28 C29 C30 C25 -1.8(5) . . . . ?
C24 C29 C30 C25 176.3(3) . . . . ?
As7 S13 C31 C33 -86.8(2) . . . . ?
As7 S14 C32 C34 86.6(2) . . . . ?
S13 C31 C33 C35 -94.0(3) . . . 2_765 ?
S13 C31 C33 C34 83.7(3) . . . . ?
C35 C33 C34 C35 0.1(5) 2_765 . . . ?
C31 C33 C34 C35 -177.6(3) . . . . ?
C35 C33 C34 C32 179.9(3) 2_765 . . . ?
C31 C33 C34 C32 2.1(4) . . . . ?
S14 C32 C34 C35 92.6(3) . . . . ?
S14 C32 C34 C33 -87.1(3) . . . . ?
C33 C34 C35 C33 -0.2(5) . . . 2_765 ?
C32 C34 C35 C33 -179.9(3) . . . 2_765 ?
