# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2010


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
G.V.Shilov
E.I.Zhilyaeva
A.M.Flakina
S.A.Torunova
;
R.B.Lyubovskii
;
S.M.Aldoshin
R.N.Lyubovskaya
_publ_contact_author_name        'Elena Zhilyaeva'
_publ_contact_author_email       zhilya@icp.ac.ru

data_k7
_database_code_depnum_ccdc_archive 'CCDC 784185'
#TrackingRef '- k7_2.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H36 Br4 Cl2 Co S32'
_chemical_formula_weight         2064.14

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   I(-1)

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, y+1/2, z+1/2'
'-x, -y, -z'
'-x+1/2, -y+1/2, -z+1/2'

_cell_length_a                   9.4060(19)
_cell_length_b                   9.986(2)
_cell_length_c                   74.231(15)
_cell_angle_alpha                88.87(3)
_cell_angle_beta                 89.52(3)
_cell_angle_gamma                90.14(3)
_cell_volume                     6971(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    35
_cell_measurement_theta_min      5
_cell_measurement_theta_max      15

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4100
_exptl_absorpt_coefficient_mu    3.612
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;

;

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13315
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_sigmaI/netI    0.3468
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       88
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         26.00
_reflns_number_total             13071
_reflns_number_gt                4449
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0602P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13071
_refine_ls_number_parameters     766
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.3225
_refine_ls_R_factor_gt           0.0731
_refine_ls_wR_factor_ref         0.1723
_refine_ls_wR_factor_gt          0.1519
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Co1 Co 0.24115(16) 0.50519(15) 0.12528(2) 0.0338(4) Uani 1 1 d . . .
Br1 Br 0.44684(14) 0.50566(15) 0.144693(18) 0.0565(4) Uani 1 1 d . . .
Br2 Br 0.03301(14) 0.48795(16) 0.144394(18) 0.0614(4) Uani 1 1 d . . .
Br3 Br 0.25462(15) 0.31802(14) 0.105329(18) 0.0545(4) Uani 1 1 d . . .
Br4 Br 0.23026(17) 0.71049(14) 0.107236(19) 0.0623(4) Uani 1 1 d . . .
S1 S 0.8718(4) -0.6485(3) -0.04075(4) 0.0544(10) Uani 1 1 d . . .
S2 S 0.8532(4) -0.6367(3) -0.00146(4) 0.0441(8) Uani 1 1 d . . .
S3 S 0.8507(3) -0.6440(3) 0.04251(4) 0.0406(8) Uani 1 1 d . . .
S4 S 0.8720(4) -0.6632(3) 0.08205(4) 0.0468(9) Uani 1 1 d . . .
S5 S 0.6421(4) -0.3872(3) 0.08151(4) 0.0512(9) Uani 1 1 d . . .
S6 S 0.6711(3) -0.4045(3) 0.04199(4) 0.0443(8) Uani 1 1 d . . .
S7 S 0.6735(4) -0.3975(3) -0.00082(4) 0.0488(9) Uani 1 1 d . . .
S8 S 0.6562(4) -0.3642(3) -0.04000(4) 0.0563(10) Uani 1 1 d . . .
S9 S 1.1054(4) 0.1160(3) -0.02159(4) 0.0520(9) Uani 1 1 d . . .
S10 S 1.1210(4) 0.1477(3) -0.06075(4) 0.0541(9) Uani 1 1 d . . .
S11 S 0.8904(4) -0.1273(3) -0.06139(4) 0.0471(9) Uani 1 1 d . . .
S12 S 0.9036(4) -0.1103(4) -0.02194(4) 0.0505(9) Uani 1 1 d . . .
S13 S 0.5779(4) 0.1277(3) 0.02144(4) 0.0495(9) Uani 1 1 d . . .
S14 S 0.5863(4) 0.1534(3) 0.06086(4) 0.0508(9) Uani 1 1 d . . .
S15 S 0.3986(4) -0.1514(3) 0.06142(4) 0.0490(9) Uani 1 1 d . . .
S16 S 0.4179(4) -0.1265(3) 0.02196(4) 0.0485(9) Uani 1 1 d . . .
S17 S 1.3901(3) 0.1424(4) 0.16821(4) 0.0480(9) Uani 1 1 d . . .
S18 S 1.3680(3) 0.1087(3) 0.20757(4) 0.0390(7) Uani 1 1 d . . .
S19 S 1.3697(3) 0.0936(3) 0.25097(4) 0.0407(8) Uani 1 1 d . . .
S20 S 1.3952(3) 0.0989(3) 0.29017(4) 0.0424(8) Uani 1 1 d . . .
S21 S 1.1033(3) -0.1226(4) 0.28993(4) 0.0478(9) Uani 1 1 d . . .
S22 S 1.1296(3) -0.0935(3) 0.25060(4) 0.0398(8) Uani 1 1 d . . .
S23 S 1.1340(3) -0.0871(3) 0.20715(4) 0.0372(7) Uani 1 1 d . . .
S24 S 1.1213(3) -0.1028(3) 0.16776(4) 0.0476(9) Uani 1 1 d . . .
S25 S 0.8713(3) -0.8408(3) 0.22831(4) 0.0385(8) Uani 1 1 d . . .
S26 S 0.9037(3) -0.8465(3) 0.18901(4) 0.0449(9) Uani 1 1 d . . .
S27 S 0.6144(3) -0.6245(3) 0.18872(4) 0.0377(7) Uani 1 1 d . . .
S28 S 0.6334(3) -0.6517(3) 0.22816(4) 0.0406(8) Uani 1 1 d . . .
S29 S 0.8688(3) -0.3382(3) 0.22800(4) 0.0381(7) Uani 1 1 d . . .
S30 S 0.8890(3) -0.3493(3) 0.18840(4) 0.0362(7) Uani 1 1 d . . .
S31 S 0.6025(3) -0.1241(3) 0.18942(4) 0.0463(9) Uani 1 1 d . . .
S32 S 0.6333(3) -0.1470(3) 0.22860(4) 0.0392(8) Uani 1 1 d . . .
C1 C 0.7648(12) -0.5209(12) 0.01181(15) 0.042(3) Uani 1 1 d . . .
C2 C 0.7627(13) -0.5233(12) 0.03008(15) 0.045(3) Uani 1 1 d . . .
C3 C 0.8011(11) -0.5798(11) 0.06397(12) 0.027(3) Uani 1 1 d . . .
C4 C 0.7129(12) -0.4728(11) 0.06342(13) 0.030(3) Uani 1 1 d . . .
C5 C 0.8234(14) -0.5540(12) 0.09986(14) 0.049(3) Uani 1 1 d . . .
H5A H 0.8427 -0.5980 0.1113 0.058 Uiso 1 1 calc R . .
H5B H 0.8812 -0.4736 0.0990 0.058 Uiso 1 1 calc R . .
C6 C 0.6673(13) -0.5153(11) 0.09921(14) 0.043(3) Uani 1 1 d . . .
H6A H 0.6376 -0.4807 0.1108 0.052 Uiso 1 1 calc R . .
H6B H 0.6099 -0.5934 0.0967 0.052 Uiso 1 1 calc R . .
C7 C 0.7250(13) -0.4566(12) -0.02141(14) 0.044(3) Uani 1 1 d . . .
C8 C 0.8001(12) -0.5684(11) -0.02234(13) 0.035(3) Uani 1 1 d U . .
C9 C 0.8261(13) -0.5353(12) -0.05888(14) 0.044(3) Uani 1 1 d . . .
H9A H 0.8936 -0.4617 -0.0591 0.053 Uiso 1 1 calc R . .
H9B H 0.8369 -0.5820 -0.0701 0.053 Uiso 1 1 calc R . .
C10 C 0.6814(13) -0.4795(13) -0.05805(15) 0.048(3) Uani 1 1 d . . .
H10A H 0.6138 -0.5525 -0.0566 0.058 Uiso 1 1 calc R . .
H10B H 0.6612 -0.4338 -0.0694 0.058 Uiso 1 1 calc R . .
C11 C 1.0008(12) 0.0012(13) -0.00906(13) 0.042(3) Uani 1 1 d . . .
C12 C 1.0504(13) 0.0562(13) -0.04296(13) 0.043(3) Uani 1 1 d . . .
C13 C 0.9569(12) -0.0451(13) -0.04303(14) 0.039(3) Uani 1 1 d . . .
C14 C 0.9395(17) -0.0139(15) -0.07952(16) 0.075(5) Uani 1 1 d . . .
H14A H 0.9264 -0.0592 -0.0908 0.090 Uiso 1 1 calc R . .
H14B H 0.8751 0.0618 -0.0794 0.090 Uiso 1 1 calc R . .
C15 C 1.0866(15) 0.0373(14) -0.07897(17) 0.059(4) Uani 1 1 d U . .
H15A H 1.1074 0.0845 -0.0902 0.071 Uiso 1 1 calc R . .
H15B H 1.1510 -0.0382 -0.0781 0.071 Uiso 1 1 calc R . .
C16 C 0.5020(12) -0.0010(13) 0.00883(15) 0.044(3) Uani 1 1 d . . .
C17 C 0.5318(11) 0.0601(10) 0.04244(13) 0.028(3) Uani 1 1 d . . .
C18 C 0.4569(11) -0.0591(11) 0.04252(13) 0.031(3) Uani 1 1 d . . .
C19 C 0.4873(17) -0.0673(15) 0.08025(17) 0.071(4) Uani 1 1 d . . .
H19A H 0.4389 -0.0932 0.0914 0.086 Uiso 1 1 calc R . .
H19B H 0.5841 -0.0999 0.0810 0.086 Uiso 1 1 calc R . .
C20 C 0.4910(17) 0.0730(14) 0.07898(18) 0.069(4) Uani 1 1 d . . .
H20A H 0.5303 0.1053 0.0901 0.083 Uiso 1 1 calc R . .
H20B H 0.3934 0.1040 0.0784 0.083 Uiso 1 1 calc R . .
C21 C 1.2503(11) 0.0039(10) 0.23851(13) 0.031(3) Uani 1 1 d . . .
C22 C 1.2516(11) 0.0081(11) 0.21923(13) 0.033(3) Uani 1 1 d . . .
C23 C 1.3075(12) 0.0636(11) 0.18645(14) 0.035(3) Uani 1 1 d U . .
C24 C 1.2022(13) -0.0310(11) 0.18670(13) 0.036(3) Uani 1 1 d . . .
C25 C 1.2704(13) 0.1071(14) 0.15034(18) 0.064(4) Uani 1 1 d . . .
H25A H 1.1837 0.1580 0.1519 0.077 Uiso 1 1 calc R . .
H25B H 1.3133 0.1347 0.1389 0.077 Uiso 1 1 calc R . .
C26 C 1.2337(12) -0.0456(12) 0.14991(15) 0.044(3) Uani 1 1 d . . .
H26A H 1.3216 -0.0962 0.1503 0.053 Uiso 1 1 calc R . .
H26B H 1.1881 -0.0642 0.1386 0.053 Uiso 1 1 calc R . .
C27 C 1.1923(12) -0.0492(11) 0.27189(13) 0.034(3) Uani 1 1 d . . .
C28 C 1.3101(13) 0.0421(11) 0.27182(13) 0.035(3) Uani 1 1 d . . .
C29 C 1.2749(12) 0.0585(11) 0.30827(13) 0.035(3) Uani 1 1 d . . .
H29A H 1.3228 0.0729 0.3196 0.042 Uiso 1 1 calc R . .
H29B H 1.1948 0.1193 0.3077 0.042 Uiso 1 1 calc R . .
C30 C 1.2196(12) -0.0841(11) 0.30815(14) 0.037(3) Uani 1 1 d . . .
H30A H 1.1694 -0.1020 0.3194 0.044 Uiso 1 1 calc R . .
H30B H 1.3003 -0.1443 0.3077 0.044 Uiso 1 1 calc R . .
C31 C 0.7532(11) -0.2446(11) 0.24108(14) 0.033(3) Uani 1 1 d . . .
C32 C 0.6976(12) -0.1951(13) 0.20687(14) 0.041(3) Uani 1 1 d . . .
C33 C 0.8032(12) -0.2793(10) 0.20737(13) 0.031(3) Uani 1 1 d . . .
C34 C 0.7727(16) -0.2932(14) 0.17049(16) 0.066(4) Uani 1 1 d . . .
H34A H 0.8234 -0.3037 0.1592 0.079 Uiso 1 1 calc R . .
H34B H 0.6918 -0.3536 0.1704 0.079 Uiso 1 1 calc R . .
C35 C 0.7202(17) -0.1632(15) 0.17074(18) 0.079(5) Uani 1 1 d . . .
H35A H 0.6695 -0.1463 0.1596 0.095 Uiso 1 1 calc R . .
H35B H 0.8003 -0.1018 0.1709 0.095 Uiso 1 1 calc R . .
C36 C 0.7506(12) -0.7479(11) 0.24042(14) 0.036(3) Uani 1 1 d . . .
C37 C 0.8088(12) -0.7841(11) 0.20745(14) 0.033(3) Uani 1 1 d . . .
C38 C 0.7015(12) -0.6996(10) 0.20737(14) 0.033(3) Uani 1 1 d . . .
C39 C 0.7887(13) -0.8008(11) 0.17083(13) 0.041(3) Uani 1 1 d U . .
H39A H 0.8396 -0.8144 0.1596 0.049 Uiso 1 1 calc R . .
H39B H 0.7080 -0.8614 0.1711 0.049 Uiso 1 1 calc R . .
C40 C 0.7347(12) -0.6630(11) 0.17072(14) 0.040(3) Uani 1 1 d U . .
H40A H 0.6868 -0.6461 0.1594 0.048 Uiso 1 1 calc R . .
H40B H 0.8150 -0.6022 0.1712 0.048 Uiso 1 1 calc R . .
Cl1 Cl 0.6196(4) 0.1962(3) 0.12629(5) 0.0613(10) Uani 1 1 d . . .
Cl2 Cl 0.9482(3) 0.1312(4) 0.12491(5) 0.0586(9) Uani 1 1 d . . .
C41 C 0.6815(13) 0.0342(12) 0.12536(15) 0.042(3) Uani 1 1 d . . .
C42 C 0.8277(12) 0.0086(11) 0.12536(13) 0.034(3) Uani 1 1 d . . .
C43 C 0.8729(13) -0.1262(12) 0.12531(13) 0.038(3) Uani 1 1 d U . .
H43A H 0.9694 -0.1457 0.1259 0.045 Uiso 1 1 calc R . .
C44 C 0.780(2) -0.2249(13) 0.12450(17) 0.071(5) Uani 1 1 d . . .
H44A H 0.8103 -0.3130 0.1237 0.085 Uiso 1 1 calc R . .
C45 C 0.6215(17) -0.1932(15) 0.12487(15) 0.064(4) Uani 1 1 d . . .
H45A H 0.5564 -0.2635 0.1249 0.077 Uiso 1 1 calc R . .
C46 C 0.5747(14) -0.0714(13) 0.12516(15) 0.048(3) Uani 1 1 d U . .
H46A H 0.4780 -0.0524 0.1252 0.057 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0349(9) 0.0375(10) 0.0289(9) 0.0012(7) 0.0015(7) 0.0003(7)
Br1 0.0461(8) 0.0816(11) 0.0417(8) 0.0059(7) -0.0103(6) 0.0014(7)
Br2 0.0446(8) 0.0965(12) 0.0431(8) -0.0015(7) 0.0136(6) 0.0053(8)
Br3 0.0671(9) 0.0507(9) 0.0460(8) -0.0094(6) 0.0054(7) 0.0025(7)
Br4 0.0821(11) 0.0483(9) 0.0561(9) 0.0145(7) -0.0025(8) 0.0027(8)
S1 0.077(3) 0.055(2) 0.0317(18) -0.0075(15) -0.0012(17) 0.0212(19)
S2 0.058(2) 0.049(2) 0.0258(16) 0.0003(14) -0.0042(14) 0.0090(17)
S3 0.0488(19) 0.049(2) 0.0235(16) -0.0009(14) 0.0013(13) 0.0060(16)
S4 0.068(2) 0.047(2) 0.0255(16) -0.0017(14) -0.0038(15) 0.0166(17)
S5 0.070(2) 0.051(2) 0.0322(18) 0.0027(15) 0.0071(16) 0.0197(19)
S6 0.059(2) 0.050(2) 0.0235(16) 0.0033(14) 0.0006(14) 0.0099(17)
S7 0.066(2) 0.054(2) 0.0257(17) -0.0035(14) 0.0090(15) 0.0171(18)
S8 0.093(3) 0.049(2) 0.0268(17) 0.0047(15) -0.0023(17) 0.023(2)
S9 0.076(2) 0.059(2) 0.0208(17) -0.0021(15) -0.0015(16) 0.0018(19)
S10 0.088(3) 0.049(2) 0.0253(17) -0.0039(14) 0.0116(16) -0.0073(19)
S11 0.064(2) 0.054(2) 0.0240(16) -0.0002(14) -0.0038(15) 0.0013(18)
S12 0.063(2) 0.062(2) 0.0263(17) 0.0032(15) 0.0039(15) 0.0043(18)
S13 0.066(2) 0.051(2) 0.0312(18) -0.0093(15) 0.0040(15) -0.0033(18)
S14 0.080(3) 0.047(2) 0.0258(17) 0.0032(14) -0.0095(16) -0.0146(18)
S15 0.071(2) 0.043(2) 0.0332(18) -0.0005(15) -0.0030(16) -0.0088(18)
S16 0.067(2) 0.052(2) 0.0272(17) -0.0039(15) -0.0027(15) -0.0065(18)
S17 0.045(2) 0.071(2) 0.0283(17) 0.0015(16) -0.0035(14) -0.0099(18)
S18 0.0451(19) 0.0455(19) 0.0264(16) 0.0031(13) -0.0020(13) -0.0028(15)
S19 0.0461(19) 0.046(2) 0.0298(17) 0.0008(14) 0.0041(14) -0.0025(16)
S20 0.0350(18) 0.063(2) 0.0295(17) -0.0042(15) -0.0010(13) -0.0135(16)
S21 0.0406(19) 0.066(2) 0.0368(18) -0.0063(16) 0.0072(14) -0.0133(17)
S22 0.049(2) 0.0418(19) 0.0289(16) -0.0061(13) -0.0013(14) -0.0058(15)
S23 0.0496(19) 0.0420(19) 0.0197(15) 0.0008(13) 0.0031(13) -0.0008(15)
S24 0.046(2) 0.064(2) 0.0321(18) -0.0031(16) -0.0001(14) -0.0155(18)
S25 0.0426(18) 0.047(2) 0.0258(16) -0.0007(14) 0.0007(13) 0.0097(15)
S26 0.0398(18) 0.074(2) 0.0216(15) -0.0095(15) 0.0004(13) 0.0234(17)
S27 0.0360(17) 0.053(2) 0.0238(15) -0.0015(14) 0.0023(13) 0.0068(15)
S28 0.0405(18) 0.047(2) 0.0337(17) -0.0006(14) 0.0055(14) 0.0092(15)
S29 0.0463(19) 0.0437(19) 0.0242(15) 0.0019(13) -0.0045(13) 0.0101(15)
S30 0.0372(17) 0.0465(19) 0.0250(15) -0.0022(13) 0.0027(13) 0.0087(15)
S31 0.0427(19) 0.061(2) 0.0349(18) 0.0047(15) -0.0013(14) 0.0226(17)
S32 0.0491(19) 0.0476(19) 0.0210(15) -0.0040(13) 0.0001(13) 0.0098(15)
C1 0.037(7) 0.063(9) 0.029(7) -0.016(6) -0.017(5) -0.005(6)
C2 0.051(8) 0.054(8) 0.031(7) -0.007(6) -0.013(6) 0.015(6)
C3 0.028(6) 0.041(7) 0.013(5) 0.000(5) 0.005(4) -0.007(5)
C4 0.042(7) 0.029(6) 0.021(6) 0.001(5) -0.005(5) -0.018(6)
C5 0.084(10) 0.050(8) 0.011(6) 0.010(5) 0.001(6) -0.001(7)
C6 0.068(9) 0.042(8) 0.018(6) 0.002(5) 0.016(6) 0.017(7)
C7 0.065(9) 0.056(8) 0.011(6) -0.003(5) 0.002(5) 0.017(7)
C8 0.047(5) 0.040(5) 0.017(4) 0.002(4) -0.004(4) 0.005(5)
C9 0.055(8) 0.060(9) 0.018(6) -0.005(6) -0.001(5) -0.011(7)
C10 0.048(8) 0.074(10) 0.022(6) -0.007(6) 0.001(5) 0.005(7)
C11 0.048(7) 0.068(9) 0.011(5) 0.005(5) 0.005(5) 0.027(6)
C12 0.053(8) 0.064(9) 0.011(6) 0.010(5) 0.003(5) 0.017(7)
C13 0.041(7) 0.051(8) 0.025(6) 0.014(6) 0.009(5) 0.006(6)
C14 0.111(14) 0.097(12) 0.019(7) 0.000(7) 0.015(8) 0.018(10)
C15 0.070(6) 0.067(6) 0.040(6) 0.002(5) 0.006(5) -0.001(5)
C16 0.024(6) 0.066(9) 0.042(7) 0.000(7) -0.009(6) 0.019(6)
C17 0.040(7) 0.026(6) 0.019(6) 0.000(5) -0.016(5) 0.004(5)
C18 0.040(7) 0.028(6) 0.025(6) -0.011(5) -0.001(5) 0.017(5)
C19 0.113(13) 0.077(11) 0.024(7) -0.007(7) -0.009(8) -0.012(10)
C20 0.109(13) 0.055(10) 0.044(9) -0.023(7) -0.003(8) 0.000(9)
C21 0.045(7) 0.032(6) 0.016(6) 0.001(5) 0.010(5) 0.002(5)
C22 0.039(7) 0.040(7) 0.021(6) -0.002(5) 0.004(5) 0.013(5)
C23 0.034(5) 0.038(5) 0.031(5) 0.013(4) -0.002(4) 0.016(5)
C24 0.059(8) 0.037(7) 0.010(5) -0.002(5) -0.002(5) 0.014(6)
C25 0.042(8) 0.087(12) 0.063(9) 0.018(8) -0.028(7) -0.001(8)
C26 0.030(7) 0.071(10) 0.033(7) -0.024(6) -0.002(5) -0.010(6)
C27 0.047(7) 0.034(7) 0.021(6) -0.006(5) 0.006(5) 0.009(6)
C28 0.066(8) 0.025(6) 0.014(5) 0.002(4) 0.000(5) 0.016(6)
C29 0.048(7) 0.041(7) 0.014(6) 0.008(5) 0.000(5) 0.004(6)
C30 0.037(7) 0.046(8) 0.028(6) 0.008(5) 0.002(5) -0.003(6)
C31 0.032(6) 0.032(6) 0.034(6) 0.001(5) 0.000(5) 0.008(5)
C32 0.032(7) 0.073(9) 0.018(6) -0.002(6) 0.004(5) 0.023(7)
C33 0.042(7) 0.032(7) 0.017(6) 0.000(5) -0.002(5) 0.002(6)
C34 0.094(11) 0.082(11) 0.021(7) -0.008(7) 0.005(7) 0.010(9)
C35 0.103(12) 0.083(12) 0.050(9) 0.022(8) 0.015(8) 0.064(10)
C36 0.044(7) 0.042(7) 0.023(6) -0.007(5) 0.014(5) -0.023(6)
C37 0.037(7) 0.041(7) 0.022(6) -0.003(5) -0.010(5) -0.004(6)
C38 0.039(7) 0.026(6) 0.035(7) -0.014(5) -0.009(5) 0.002(6)
C39 0.056(6) 0.048(6) 0.017(5) -0.011(4) 0.012(4) 0.007(5)
C40 0.048(5) 0.049(6) 0.024(5) -0.003(4) 0.000(4) -0.004(5)
Cl1 0.060(2) 0.053(2) 0.071(2) 0.0065(18) 0.0023(18) 0.0104(18)
Cl2 0.048(2) 0.071(2) 0.056(2) 0.0027(18) -0.0070(16) -0.0129(18)
C41 0.042(8) 0.048(8) 0.036(7) -0.008(6) -0.006(6) -0.003(6)
C42 0.041(7) 0.041(7) 0.018(6) 0.005(5) 0.016(5) -0.002(6)
C43 0.047(5) 0.049(6) 0.018(4) -0.014(4) -0.013(4) 0.001(5)
C44 0.145(16) 0.029(8) 0.039(8) 0.003(6) -0.010(9) 0.032(9)
C45 0.105(13) 0.072(11) 0.015(6) -0.004(6) -0.009(7) -0.015(10)
C46 0.058(6) 0.055(6) 0.031(5) -0.007(5) 0.006(5) 0.008(5)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Co1 Br3 2.411(2) . ?
Co1 Br2 2.412(2) . ?
Co1 Br1 2.422(2) . ?
Co1 Br4 2.430(2) . ?
S1 C8 1.729(11) . ?
S1 C9 1.796(12) . ?
S2 C1 1.742(12) . ?
S2 C8 1.758(10) . ?
S3 C2 1.721(12) . ?
S3 C3 1.788(10) . ?
S4 C3 1.706(11) . ?
S4 C5 1.788(11) . ?
S5 C4 1.735(11) . ?
S5 C6 1.833(11) . ?
S6 C2 1.723(12) . ?
S6 C4 1.767(10) . ?
S7 C7 1.716(11) . ?
S7 C1 1.763(12) . ?
S8 C7 1.773(11) . ?
S8 C10 1.798(11) . ?
S9 C11 1.757(13) . ?
S9 C12 1.786(11) . ?
S10 C12 1.718(12) . ?
S10 C15 1.793(13) . ?
S11 C13 1.726(13) . ?
S11 C14 1.799(13) . ?
S12 C11 1.743(13) . ?
S12 C13 1.752(11) . ?
S13 C16 1.759(13) . ?
S13 C17 1.738(10) . ?
S14 C17 1.749(10) . ?
S14 C20 1.786(15) . ?
S15 C18 1.746(11) . ?
S15 C19 1.848(13) . ?
S16 C18 1.721(10) . ?
S16 C16 1.755(13) . ?
S17 C23 1.731(11) . ?
S17 C25 1.787(12) . ?
S18 C22 1.703(11) . ?
S18 C23 1.740(11) . ?
S19 C21 1.722(11) . ?
S19 C28 1.711(11) . ?
S20 C28 1.692(11) . ?
S20 C29 1.788(10) . ?
S21 C27 1.724(11) . ?
S21 C30 1.794(11) . ?
S22 C21 1.727(11) . ?
S22 C27 1.755(11) . ?
S23 C24 1.726(11) . ?
S23 C22 1.726(11) . ?
S24 C24 1.767(11) . ?
S24 C26 1.773(12) . ?
S25 C36 1.726(11) . ?
S25 C37 1.746(10) . ?
S26 C37 1.753(11) . ?
S26 C39 1.789(11) . ?
S27 C38 1.769(11) . ?
S27 C40 1.791(11) . ?
S28 C36 1.719(12) . ?
S28 C38 1.742(11) . ?
S29 C31 1.739(11) . ?
S29 C33 1.748(10) . ?
S30 C33 1.773(11) . ?
S30 C34 1.810(13) . ?
S31 C32 1.723(11) . ?
S31 C35 1.816(13) . ?
S32 C31 1.751(11) . ?
S32 C32 1.793(10) . ?
C1 C2 1.356(15) . ?
C3 C4 1.355(14) . ?
C5 C6 1.519(16) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.326(15) . ?
C9 C10 1.474(15) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C11 1.345(19) 3_755 ?
C12 C13 1.339(16) . ?
C14 C15 1.475(18) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C16 1.31(2) 3_655 ?
C17 C18 1.382(14) . ?
C19 C20 1.404(17) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.431(13) . ?
C23 C24 1.366(15) . ?
C25 C26 1.563(17) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.433(15) . ?
C29 C30 1.515(14) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C31 1.33(2) 4_645 ?
C32 C33 1.303(14) . ?
C34 C35 1.390(16) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C36 1.42(2) 4_635 ?
C37 C38 1.316(14) . ?
C39 C40 1.468(14) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
Cl1 C41 1.723(12) . ?
Cl2 C42 1.665(11) . ?
C41 C42 1.399(15) . ?
C41 C46 1.455(16) . ?
C42 C43 1.413(15) . ?
C43 C44 1.320(18) . ?
C43 H43A 0.9300 . ?
C44 C45 1.52(2) . ?
C44 H44A 0.9300 . ?
C45 C46 1.295(17) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?

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
Br3 Co1 Br2 110.73(8) . . ?
Br3 Co1 Br1 109.67(8) . . ?
Br2 Co1 Br1 107.42(7) . . ?
Br3 Co1 Br4 108.65(8) . . ?
Br2 Co1 Br4 109.55(8) . . ?
Br1 Co1 Br4 110.84(8) . . ?
C8 S1 C9 101.8(5) . . ?
C1 S2 C8 96.3(5) . . ?
C2 S3 C3 95.4(5) . . ?
C3 S4 C5 100.8(5) . . ?
C4 S5 C6 98.9(5) . . ?
C2 S6 C4 95.1(5) . . ?
C7 S7 C1 95.1(5) . . ?
C7 S8 C10 101.6(6) . . ?
C11 S9 C12 94.6(6) . . ?
C12 S10 C15 100.6(6) . . ?
C13 S11 C14 101.3(6) . . ?
C11 S12 C13 96.5(6) . . ?
C16 S13 C17 96.0(5) . . ?
C17 S14 C20 101.7(6) . . ?
C18 S15 C19 103.2(6) . . ?
C18 S16 C16 96.2(6) . . ?
C23 S17 C25 101.9(6) . . ?
C22 S18 C23 94.8(5) . . ?
C21 S19 C28 97.2(5) . . ?
C28 S20 C29 103.4(6) . . ?
C27 S21 C30 101.4(5) . . ?
C21 S22 C27 95.5(5) . . ?
C24 S23 C22 92.9(5) . . ?
C24 S24 C26 102.0(5) . . ?
C36 S25 C37 93.9(5) . . ?
C37 S26 C39 101.0(5) . . ?
C38 S27 C40 101.3(5) . . ?
C36 S28 C38 94.3(5) . . ?
C31 S29 C33 95.1(5) . . ?
C33 S30 C34 100.8(5) . . ?
C32 S31 C35 99.5(5) . . ?
C31 S32 C32 96.0(5) . . ?
C2 C1 S2 124.7(9) . . ?
C2 C1 S7 121.8(9) . . ?
S2 C1 S7 113.5(6) . . ?
C1 C2 S3 122.1(9) . . ?
C1 C2 S6 121.2(9) . . ?
S3 C2 S6 116.7(7) . . ?
C4 C3 S4 129.8(8) . . ?
C4 C3 S3 115.2(7) . . ?
S4 C3 S3 114.9(6) . . ?
C3 C4 S5 127.6(8) . . ?
C3 C4 S6 117.3(8) . . ?
S5 C4 S6 115.0(6) . . ?
C6 C5 S4 112.2(8) . . ?
C6 C5 H5A 109.2 . . ?
S4 C5 H5A 109.2 . . ?
C6 C5 H5B 109.2 . . ?
S4 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C5 C6 S5 109.2(8) . . ?
C5 C6 H6A 109.8 . . ?
S5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
S5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
C8 C7 S7 119.9(8) . . ?
C8 C7 S8 125.8(8) . . ?
S7 C7 S8 114.1(6) . . ?
C7 C8 S1 130.5(8) . . ?
C7 C8 S2 115.0(8) . . ?
S1 C8 S2 114.0(6) . . ?
C10 C9 S1 115.4(8) . . ?
C10 C9 H9A 108.4 . . ?
S1 C9 H9A 108.4 . . ?
C10 C9 H9B 108.4 . . ?
S1 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
C9 C10 S8 113.4(8) . . ?
C9 C10 H10A 108.9 . . ?
S8 C10 H10A 108.9 . . ?
C9 C10 H10B 108.9 . . ?
S8 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C11 C11 S9 122.0(14) 3_755 . ?
C11 C11 S12 123.3(14) 3_755 . ?
S9 C11 S12 114.8(6) . . ?
C13 C12 S10 129.4(9) . . ?
C13 C12 S9 117.6(8) . . ?
S10 C12 S9 112.8(8) . . ?
C12 C13 S11 128.0(8) . . ?
C12 C13 S12 116.5(9) . . ?
S11 C13 S12 115.4(7) . . ?
C15 C14 S11 115.2(10) . . ?
C15 C14 H14A 108.5 . . ?
S11 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
S11 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C14 C15 S10 114.4(10) . . ?
C14 C15 H15A 108.7 . . ?
S10 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
S10 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C16 C16 S13 123.4(15) 3_655 . ?
C16 C16 S16 122.3(14) 3_655 . ?
S13 C16 S16 114.0(6) . . ?
C18 C17 S14 128.3(8) . . ?
C18 C17 S13 116.5(7) . . ?
S14 C17 S13 115.2(6) . . ?
C17 C18 S16 117.3(8) . . ?
C17 C18 S15 126.8(8) . . ?
S16 C18 S15 115.9(7) . . ?
C20 C19 S15 115.3(10) . . ?
C20 C19 H19A 108.5 . . ?
S15 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
S15 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 S14 119.7(10) . . ?
C19 C20 H20A 107.4 . . ?
S14 C20 H20A 107.4 . . ?
C19 C20 H20B 107.4 . . ?
S14 C20 H20B 107.4 . . ?
H20A C20 H20B 106.9 . . ?
C22 C21 S19 122.1(8) . . ?
C22 C21 S22 121.7(8) . . ?
S19 C21 S22 116.2(6) . . ?
C21 C22 S18 120.9(8) . . ?
C21 C22 S23 120.9(8) . . ?
S18 C22 S23 118.1(6) . . ?
C24 C23 S17 129.3(9) . . ?
C24 C23 S18 114.9(8) . . ?
S17 C23 S18 115.8(7) . . ?
C23 C24 S23 119.2(8) . . ?
C23 C24 S24 126.5(8) . . ?
S23 C24 S24 114.3(7) . . ?
C26 C25 S17 111.2(8) . . ?
C26 C25 H25A 109.4 . . ?
S17 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
S17 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 S24 114.4(8) . . ?
C25 C26 H26A 108.7 . . ?
S24 C26 H26A 108.7 . . ?
C25 C26 H26B 108.7 . . ?
S24 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C28 C27 S21 129.2(8) . . ?
C28 C27 S22 115.7(8) . . ?
S21 C27 S22 115.1(7) . . ?
C27 C28 S20 126.2(8) . . ?
C27 C28 S19 115.4(8) . . ?
S20 C28 S19 118.4(7) . . ?
C30 C29 S20 114.0(7) . . ?
C30 C29 H29A 108.8 . . ?
S20 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
S20 C29 H29B 108.8 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 S21 115.5(7) . . ?
C29 C30 H30A 108.4 . . ?
S21 C30 H30A 108.4 . . ?
C29 C30 H30B 108.4 . . ?
S21 C30 H30B 108.4 . . ?
H30A C30 H30B 107.5 . . ?
C31 C31 S29 123.1(11) 4_645 . ?
C31 C31 S32 122.5(11) 4_645 . ?
S29 C31 S32 114.1(6) . . ?
C33 C32 S31 132.8(8) . . ?
C33 C32 S32 114.3(8) . . ?
S31 C32 S32 112.9(6) . . ?
C32 C33 S29 120.4(8) . . ?
C32 C33 S30 125.8(8) . . ?
S29 C33 S30 113.7(6) . . ?
C35 C34 S30 119.0(10) . . ?
C35 C34 H34A 107.6 . . ?
S30 C34 H34A 107.6 . . ?
C35 C34 H34B 107.6 . . ?
S30 C34 H34B 107.6 . . ?
H34A C34 H34B 107.0 . . ?
C34 C35 S31 116.1(10) . . ?
C34 C35 H35A 108.3 . . ?
S31 C35 H35A 108.3 . . ?
C34 C35 H35B 108.3 . . ?
S31 C35 H35B 108.3 . . ?
H35A C35 H35B 107.4 . . ?
C36 C36 S25 121.0(12) 4_635 . ?
C36 C36 S28 122.3(12) 4_635 . ?
S25 C36 S28 116.6(6) . . ?
C38 C37 S25 117.8(8) . . ?
C38 C37 S26 128.4(8) . . ?
S25 C37 S26 113.9(6) . . ?
C37 C38 S28 117.4(8) . . ?
C37 C38 S27 128.8(8) . . ?
S28 C38 S27 113.8(6) . . ?
C40 C39 S26 116.3(8) . . ?
C40 C39 H39A 108.2 . . ?
S26 C39 H39A 108.2 . . ?
C40 C39 H39B 108.2 . . ?
S26 C39 H39B 108.2 . . ?
H39A C39 H39B 107.4 . . ?
C39 C40 S27 115.4(8) . . ?
C39 C40 H40A 108.4 . . ?
S27 C40 H40A 108.4 . . ?
C39 C40 H40B 108.4 . . ?
S27 C40 H40B 108.4 . . ?
H40A C40 H40B 107.5 . . ?
C42 C41 C46 123.0(11) . . ?
C42 C41 Cl1 120.4(9) . . ?
C46 C41 Cl1 116.6(9) . . ?
C41 C42 C43 118.2(11) . . ?
C41 C42 Cl2 122.2(9) . . ?
C43 C42 Cl2 119.6(9) . . ?
C44 C43 C42 120.7(12) . . ?
C44 C43 H43A 119.6 . . ?
C42 C43 H43A 119.6 . . ?
C43 C44 C45 119.5(12) . . ?
C43 C44 H44A 120.3 . . ?
C45 C44 H44A 120.3 . . ?
C46 C45 C44 122.0(14) . . ?
C46 C45 H45A 119.0 . . ?
C44 C45 H45A 119.0 . . ?
C45 C46 C41 116.5(13) . . ?
C45 C46 H46A 121.8 . . ?
C41 C46 H46A 121.8 . . ?

_diffrn_measured_fraction_theta_max 0.953
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.953
_refine_diff_density_max         1.283
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.188

# Attachment 'kc343_CCDC.cif'

data_kc343
_database_code_depnum_ccdc_archive 'CCDC 784186'
#TrackingRef 'kc343_CCDC.cif'

_audit_creation_method           SHELXL-97

_chemical_name_common            
;
bis(ethylenedithio)tetrathiafulvalenium_
tetrabromocobaltate(II)_dichlorobenzene_(4/1/1)
;

_exptl_crystal_preparation       
;electrocrystallization in 1,2-dichlorobenzene
;

_chemical_formula_moiety         (C_10H_8S_8)_4(CoBr_4)(C_6H_4Cl_2)

_chemical_formula_sum            'C46 H36 Br4 Cl2 Co S32'

_chemical_formula_weight         2064.14

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I4(1)/a

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'-y+3/4, x+1/4, z+1/4'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'x, y-1/2, -z'
'y-3/4, -x-1/4, -z-1/4'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   9.7420(14)
_cell_length_b                   9.7420(14)
_cell_length_c                   74.419(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7063(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    343(2)
_cell_measurement_reflns_used    35
_cell_measurement_theta_min      5
_cell_measurement_theta_max      15

_exptl_crystal_description       ?
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4100
_exptl_absorpt_coefficient_mu    3.565
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      343(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7257
_diffrn_reflns_av_R_equivalents  0.1190
_diffrn_reflns_av_sigmaI/netI    0.3175
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       91
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         26.02
_reflns_number_total             3465
_reflns_number_gt                987
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0136P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00031(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         3465
_refine_ls_number_parameters     222
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.2886
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.0978
_refine_ls_wR_factor_gt          0.0846
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Br1 Br 0.99185(10) -0.54968(9) 0.144153(12) 0.0920(4) Uani 1 1 d . . .
Co1 Co 1.0000 -0.7500 0.1250 0.0579(6) Uani 1 4 d S . .
S1 S 0.8574(2) -0.1124(2) 0.18860(3) 0.0726(7) Uani 1 1 d D . .
S2 S 0.8408(2) -0.1328(2) 0.22806(3) 0.0724(7) Uani 1 1 d . . .
S3 S 0.6567(2) -0.3707(2) 0.22853(3) 0.0739(7) Uani 1 1 d . . .
S4 S 0.6420(2) -0.4014(2) 0.18934(3) 0.0798(7) Uani 1 1 d D . .
C1 C 0.7495(8) -0.2507(9) 0.24094(8) 0.058(2) Uani 1 1 d . . .
C2 C 0.7931(8) -0.1999(8) 0.20712(10) 0.059(2) Uani 1 1 d . A .
C3 C 0.8270(12) -0.2325(15) 0.17069(16) 0.058(3) Uani 0.644(13) 1 d PD A 1
H3A H 0.8428 -0.1883 0.1592 0.069 Uiso 0.644(13) 1 calc PR A 1
H3B H 0.8897 -0.3094 0.1717 0.069 Uiso 0.644(13) 1 calc PR A 1
C4 C 0.6792(13) -0.2831(15) 0.17179(17) 0.092(5) Uani 0.644(13) 1 d PD A 1
H4A H 0.6561 -0.3261 0.1604 0.111 Uiso 0.644(13) 1 calc PR A 1
H4B H 0.6198 -0.2040 0.1732 0.111 Uiso 0.644(13) 1 calc PR A 1
C3' C 0.762(2) -0.1873(19) 0.1706(3) 0.058(3) Uani 0.356(13) 1 d PD A 2
H3'A H 0.6729 -0.1423 0.1702 0.069 Uiso 0.356(13) 1 calc PR A 2
H3'B H 0.8084 -0.1643 0.1595 0.069 Uiso 0.356(13) 1 calc PR A 2
C4' C 0.736(3) -0.3425(18) 0.1704(3) 0.092(5) Uani 0.356(13) 1 d PD A 2
H4'A H 0.8233 -0.3898 0.1700 0.111 Uiso 0.356(13) 1 calc PR A 2
H4'B H 0.6856 -0.3662 0.1596 0.111 Uiso 0.356(13) 1 calc PR A 2
C5 C 0.7050(8) -0.3072(8) 0.20760(10) 0.064(2) Uani 1 1 d . A .
S5 S 0.6088(2) 0.1073(2) 0.29017(3) 0.0804(7) Uani 1 1 d . . .
S6 S 0.5919(2) 0.1306(2) 0.25117(3) 0.0749(7) Uani 1 1 d . . .
S7 S 0.5936(2) 0.1329(2) 0.20761(3) 0.0725(7) Uani 1 1 d . . .
S8 S 0.6190(2) 0.1154(2) 0.16818(3) 0.0830(7) Uani 1 1 d . . .
C6 C 0.5703(7) 0.2199(9) 0.30883(10) 0.086(3) Uani 1 1 d . . .
H6A H 0.5828 0.1690 0.3199 0.104 Uiso 1 1 calc R . .
H6B H 0.6364 0.2944 0.3088 0.104 Uiso 1 1 calc R . .
C7 C 0.5416(6) 0.1955(6) 0.27175(10) 0.057(2) Uani 1 1 d . . .
C8 C 0.5000 0.2500 0.23911(14) 0.066(4) Uani 1 2 d S . .
C9 C 0.5000 0.2500 0.22123(16) 0.064(3) Uani 1 2 d S . .
C10 C 0.5446(7) 0.1972(7) 0.18659(10) 0.066(3) Uani 1 1 d . . .
C11 C 0.5761(8) 0.2341(10) 0.15104(11) 0.111(3) Uani 1 1 d . . .
H11A H 0.6274 0.3183 0.1528 0.134 Uiso 1 1 calc R . .
H11B H 0.6019 0.1964 0.1395 0.134 Uiso 1 1 calc R . .
Cl1 Cl 0.3467(12) -0.0634(12) 0.1252(2) 0.072(5) Uiso 0.25 1 d PD . .
Cl2 Cl 0.7028(14) -0.1327(13) 0.1264(2) 0.078(6) Uiso 0.25 1 d PD . .
C12 C 0.427(3) -0.2116(12) 0.1247(3) 0.066(4) Uiso 0.25 1 d PD . .
C13 C 0.572(2) -0.2385(17) 0.1251(3) 0.066(4) Uiso 0.25 1 d PD . .
C14 C 0.6227(16) -0.378(2) 0.1249(4) 0.066(4) Uiso 0.25 1 d PD . .
H14 H 0.7189(16) -0.396(3) 0.1251(10) 0.080 Uiso 0.25 1 d PD . .
C15 C 0.5257(18) -0.4909(13) 0.1250(4) 0.066(4) Uiso 0.25 1 d PD . .
H15 H 0.559(3) -0.5835(17) 0.1245(10) 0.080 Uiso 0.25 1 d PD . .
C16 C 0.3805(16) -0.4638(16) 0.1239(4) 0.066(4) Uiso 0.25 1 d PD . .
H16 H 0.316(2) -0.538(2) 0.1235(10) 0.080 Uiso 0.25 1 d PD . .
C17 C 0.3302(18) -0.324(2) 0.1242(5) 0.066(4) Uiso 0.25 1 d PD . .
H17 H 0.234(2) -0.306(3) 0.1240(10) 0.080 Uiso 0.25 1 d PD . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.1278(8) 0.0760(7) 0.0721(6) -0.0144(6) 0.0013(7) -0.0042(6)
Co1 0.0637(9) 0.0637(9) 0.0464(14) 0.000 0.000 0.000
S1 0.1080(19) 0.0638(15) 0.0459(14) -0.0013(13) -0.0008(14) -0.0067(14)
S2 0.0957(16) 0.0745(15) 0.0469(14) -0.0073(14) -0.0042(14) -0.0073(13)
S3 0.1008(17) 0.0783(15) 0.0424(14) -0.0017(14) 0.0014(14) -0.0060(14)
S4 0.117(2) 0.0777(16) 0.0448(14) 0.0024(14) -0.0150(15) -0.0170(15)
C1 0.077(5) 0.060(4) 0.036(4) -0.012(6) -0.010(5) 0.018(4)
C2 0.085(6) 0.049(5) 0.044(5) -0.004(5) -0.002(6) 0.008(5)
C3 0.054(10) 0.075(10) 0.044(6) 0.001(7) -0.010(8) 0.034(7)
C4 0.132(15) 0.089(13) 0.056(7) -0.059(10) 0.003(10) 0.002(10)
C3' 0.054(10) 0.075(10) 0.044(6) 0.001(7) -0.010(8) 0.034(7)
C4' 0.132(15) 0.089(13) 0.056(7) -0.059(10) 0.003(10) 0.002(10)
C5 0.086(6) 0.066(6) 0.038(5) 0.006(5) -0.011(5) 0.022(5)
S5 0.1127(18) 0.0785(16) 0.0501(15) -0.0005(14) -0.0015(15) 0.0204(14)
S6 0.0849(17) 0.0917(17) 0.0482(13) -0.0013(14) 0.0073(13) 0.0083(14)
S7 0.0867(16) 0.0900(17) 0.0408(13) 0.0045(13) 0.0017(14) -0.0019(14)
S8 0.1082(19) 0.0956(18) 0.0451(14) 0.0056(14) 0.0104(15) 0.0142(16)
C6 0.101(7) 0.106(7) 0.052(6) 0.025(6) -0.019(5) -0.001(6)
C7 0.050(5) 0.072(6) 0.050(5) -0.003(4) -0.004(4) 0.008(4)
C8 0.070(8) 0.110(10) 0.017(6) 0.000 0.000 -0.033(8)
C9 0.043(7) 0.091(9) 0.057(8) 0.000 0.000 -0.004(7)
C10 0.082(7) 0.068(7) 0.050(5) 0.005(4) -0.001(5) -0.020(5)
C11 0.141(9) 0.117(7) 0.077(7) 0.008(7) 0.048(6) 0.027(8)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Br1 Co1 2.4179(9) . ?
Co1 Br1 2.4180(9) 2_735 ?
Co1 Br1 2.4180(9) 15_755 ?
Co1 Br1 2.4180(9) 16_535 ?
S1 C2 1.737(8) . ?
S1 C3' 1.790(7) . ?
S1 C3 1.798(6) . ?
S2 C1 1.741(8) . ?
S2 C2 1.752(8) . ?
S3 C1 1.743(8) . ?
S3 C5 1.740(8) . ?
S4 C5 1.751(8) . ?
S4 C4' 1.772(7) . ?
S4 C4 1.779(7) . ?
C1 C1 1.349(11) 13_645 ?
C2 C5 1.353(9) . ?
C3 C4 1.524(9) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3' C4' 1.533(10) . ?
C3' H3'A 0.9700 . ?
C3' H3'B 0.9700 . ?
C4' H4'A 0.9700 . ?
C4' H4'B 0.9700 . ?
S5 C7 1.746(7) . ?
S5 C6 1.809(8) . ?
S6 C8 1.721(6) . ?
S6 C7 1.728(7) . ?
S7 C10 1.751(8) . ?
S7 C9 1.778(7) . ?
S8 C10 1.743(7) . ?
S8 C11 1.772(8) . ?
C6 C6 1.491(12) 2_655 ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C7 1.336(11) 2_655 ?
C8 C9 1.331(13) . ?
C8 S6 1.721(6) 2_655 ?
C9 S7 1.778(7) 2_655 ?
C10 C10 1.347(13) 2_655 ?
C11 C11 1.514(14) 2_655 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
Cl1 Cl2 0.40(2) 16_545 ?
Cl1 C14 0.65(3) 2_645 ?
Cl1 C17 0.79(2) 15_655 ?
Cl1 C16 0.88(2) 15_655 ?
Cl1 C15 1.35(2) 2_645 ?
Cl1 C12 1.643(9) . ?
Cl1 C13 1.776(18) 16_545 ?
Cl1 C13 2.09(3) 2_645 ?
Cl1 C12 2.17(2) 15_655 ?
Cl1 C15 2.237(19) 15_655 ?
Cl2 Cl1 0.40(2) 15_655 ?
Cl2 C17 0.56(3) 2_645 ?
Cl2 C14 0.738(19) 16_545 ?
Cl2 C15 0.97(2) 16_545 ?
Cl2 C16 1.25(2) 2_645 ?
Cl2 C13 1.642(9) . ?
Cl2 C12 1.661(19) 15_655 ?
Cl2 C12 1.98(3) 2_645 ?
Cl2 C13 2.137(18) 16_545 ?
C12 C13 0.49(2) 2_645 ?
C12 C13 0.683(16) 16_545 ?
C12 C14 1.00(3) 2_645 ?
C12 C12 1.14(3) 16_545 ?
C12 C12 1.14(3) 15_655 ?
C12 C17 1.28(2) 15_655 ?
C12 C13 1.355(13) 15_655 ?
C12 C17 1.445(8) . ?
C12 C13 1.437(8) . ?
C12 C16 1.586(19) 15_655 ?
C12 C14 1.66(3) 15_655 ?
C13 C12 0.49(2) 2_645 ?
C13 C12 0.683(16) 15_655 ?
C13 C13 1.00(3) 16_545 ?
C13 C13 1.00(3) 15_655 ?
C13 C14 1.21(2) 16_545 ?
C13 C17 1.13(4) 2_645 ?
C13 C13 1.42(4) 2_645 ?
C13 C12 1.355(13) 16_545 ?
C13 C14 1.445(8) . ?
C13 C15 1.65(2) 16_545 ?
C14 C17 0.631(18) 16_545 ?
C14 Cl1 0.65(3) 2_645 ?
C14 Cl2 0.738(19) 15_655 ?
C14 C16 0.90(2) 16_545 ?
C14 C12 1.00(3) 2_645 ?
C14 C13 1.21(2) 15_655 ?
C14 C15 1.451(8) . ?
C14 C12 1.66(3) 16_545 ?
C14 C15 1.888(18) 16_545 ?
C14 H14 0.954(8) . ?
C15 C17 0.84(2) 16_545 ?
C15 Cl2 0.97(2) 15_655 ?
C15 Cl1 1.35(2) 2_645 ?
C15 C16 1.441(8) . ?
C15 C12 1.75(3) 16_545 ?
C15 C13 1.65(2) 15_655 ?
C15 C14 1.888(18) 15_655 ?
C15 Cl1 2.237(19) 16_545 ?
C15 H15 0.959(8) . ?
C16 Cl1 0.88(2) 16_545 ?
C16 C14 0.90(2) 15_655 ?
C16 Cl2 1.25(2) 2_645 ?
C16 C17 1.449(8) . ?
C16 C12 1.586(19) 16_545 ?
C16 C13 1.88(3) 15_655 ?
C16 C17 1.94(2) 16_545 ?
C16 H16 0.960(8) . ?
C17 Cl2 0.56(3) 2_645 ?
C17 C14 0.631(18) 15_655 ?
C17 Cl1 0.79(2) 16_545 ?
C17 C15 0.84(2) 15_655 ?
C17 C13 1.13(4) 2_645 ?
C17 C12 1.28(2) 16_545 ?
C17 C13 1.77(3) 15_655 ?
C17 C16 1.94(2) 15_655 ?
C17 H17 0.955(8) . ?

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
Br1 Co1 Br1 107.76(5) . 2_735 ?
Br1 Co1 Br1 110.33(2) . 15_755 ?
Br1 Co1 Br1 110.34(2) 2_735 15_755 ?
Br1 Co1 Br1 110.34(2) . 16_535 ?
Br1 Co1 Br1 110.33(2) 2_735 16_535 ?
Br1 Co1 Br1 107.76(5) 15_755 16_535 ?
C2 S1 C3' 101.9(10) . . ?
C2 S1 C3 102.1(6) . . ?
C3' S1 C3 24.9(3) . . ?
C1 S2 C2 96.2(4) . . ?
C1 S3 C5 95.5(4) . . ?
C5 S4 C4' 105.4(11) . . ?
C5 S4 C4 99.1(6) . . ?
C4' S4 C4 26.2(3) . . ?
C1 C1 S3 122.7(10) 13_645 . ?
C1 C1 S2 122.7(9) 13_645 . ?
S3 C1 S2 114.6(3) . . ?
C5 C2 S1 129.0(7) . . ?
C5 C2 S2 115.6(7) . . ?
S1 C2 S2 115.3(5) . . ?
C4 C3 S1 109.1(10) . . ?
C4 C3 H3A 109.9 . . ?
S1 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
S1 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C3 C4 S4 116.2(11) . . ?
C3 C4 H4A 108.2 . . ?
S4 C4 H4A 108.2 . . ?
C3 C4 H4B 108.2 . . ?
S4 C4 H4B 108.2 . . ?
H4A C4 H4B 107.4 . . ?
C4' C3' S1 120(2) . . ?
C4' C3' H3'A 107.4 . . ?
S1 C3' H3'A 107.4 . . ?
C4' C3' H3'B 107.4 . . ?
S1 C3' H3'B 107.4 . . ?
H3'A C3' H3'B 107.0 . . ?
C3' C4' S4 113.5(18) . . ?
C3' C4' H4'A 108.9 . . ?
S4 C4' H4'A 108.9 . . ?
C3' C4' H4'B 108.9 . . ?
S4 C4' H4'B 108.9 . . ?
H4'A C4' H4'B 107.7 . . ?
C2 C5 S3 118.0(7) . . ?
C2 C5 S4 127.3(7) . . ?
S3 C5 S4 114.4(5) . . ?
C7 S5 C6 103.1(3) . . ?
C8 S6 C7 93.9(4) . . ?
C10 S7 C9 98.0(4) . . ?
C10 S8 C11 99.7(3) . . ?
C6 C6 S5 115.4(5) 2_655 . ?
C6 C6 H6A 108.4 2_655 . ?
S5 C6 H6A 108.4 . . ?
C6 C6 H6B 108.4 2_655 . ?
S5 C6 H6B 108.4 . . ?
H6A C6 H6B 107.5 . . ?
C7 C7 S6 117.6(2) 2_655 . ?
C7 C7 S5 128.2(2) 2_655 . ?
S6 C7 S5 114.2(3) . . ?
C9 C8 S6 121.4(3) . . ?
C9 C8 S6 121.4(3) . 2_655 ?
S6 C8 S6 117.1(6) . 2_655 ?
C8 C9 S7 124.8(3) . 2_655 ?
C8 C9 S7 124.8(3) . . ?
S7 C9 S7 110.5(6) 2_655 . ?
C10 C10 S7 116.7(2) 2_655 . ?
C10 C10 S8 128.2(2) 2_655 . ?
S7 C10 S8 115.1(4) . . ?
C11 C11 S8 111.4(6) 2_655 . ?
C11 C11 H11A 109.3 2_655 . ?
S8 C11 H11A 109.3 . . ?
C11 C11 H11B 109.3 2_655 . ?
S8 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
Cl2 Cl1 C14 86(4) 16_545 2_645 ?
Cl2 Cl1 C17 41(4) 16_545 15_655 ?
C14 Cl1 C17 50.8(14) 2_645 15_655 ?
Cl2 Cl1 C16 154(5) 16_545 15_655 ?
C14 Cl1 C16 70(2) 2_645 15_655 ?
C17 Cl1 C16 119.6(18) 15_655 15_655 ?
Cl2 Cl1 C15 16(4) 16_545 2_645 ?
C14 Cl1 C15 85.5(18) 2_645 2_645 ?
C17 Cl1 C15 35.2(16) 15_655 2_645 ?
C16 Cl1 C15 154.8(16) 15_655 2_645 ?
Cl2 Cl1 C12 86(3) 16_545 . ?
C14 Cl1 C12 1(3) 2_645 . ?
C17 Cl1 C12 49.8(17) 15_655 . ?
C16 Cl1 C12 70.6(13) 15_655 . ?
C15 Cl1 C12 84.6(9) 2_645 . ?
Cl2 Cl1 C13 64(3) 16_545 16_545 ?
C14 Cl1 C13 23.5(18) 2_645 16_545 ?
C17 Cl1 C13 27.3(17) 15_655 16_545 ?
C16 Cl1 C13 93.1(15) 15_655 16_545 ?
C15 Cl1 C13 62.0(7) 2_645 16_545 ?
C12 Cl1 C13 22.6(5) . 16_545 ?
Cl2 Cl1 C13 92(4) 16_545 2_645 ?
C14 Cl1 C13 5.4(18) 2_645 2_645 ?
C17 Cl1 C13 55.8(9) 15_655 2_645 ?
C16 Cl1 C13 64.4(12) 15_655 2_645 ?
C15 Cl1 C13 90.7(12) 2_645 2_645 ?
C12 Cl1 C13 6.2(14) . 2_645 ?
C13 Cl1 C13 28.7(14) 16_545 2_645 ?
Cl2 Cl1 C12 57(3) 16_545 15_655 ?
C14 Cl1 C12 31.9(15) 2_645 15_655 ?
C17 Cl1 C12 19.0(10) 15_655 15_655 ?
C16 Cl1 C12 101.3(12) 15_655 15_655 ?
C15 Cl1 C12 53.7(12) 2_645 15_655 ?
C12 Cl1 C12 30.9(14) . 15_655 ?
C13 Cl1 C12 8.3(14) 16_545 15_655 ?
C13 Cl1 C12 37.0(3) 2_645 15_655 ?
Cl2 Cl1 C15 134(4) 16_545 15_655 ?
C14 Cl1 C15 50.0(18) 2_645 15_655 ?
C17 Cl1 C15 100.5(12) 15_655 15_655 ?
C16 Cl1 C15 20.1(10) 15_655 15_655 ?
C15 Cl1 C15 135.5(12) 2_645 15_655 ?
C12 Cl1 C15 50.9(13) . 15_655 ?
C13 Cl1 C15 73.5(14) 16_545 15_655 ?
C13 Cl1 C15 44.7(6) 2_645 15_655 ?
C12 Cl1 C15 81.8(5) 15_655 15_655 ?
Cl1 Cl2 C17 111(5) 15_655 2_645 ?
Cl1 Cl2 C14 61(4) 15_655 16_545 ?
C17 Cl2 C14 56.3(18) 2_645 16_545 ?
Cl1 Cl2 C15 158(6) 15_655 16_545 ?
C17 Cl2 C15 59(3) 2_645 16_545 ?
C14 Cl2 C15 115.5(19) 16_545 16_545 ?
Cl1 Cl2 C16 18(3) 15_655 2_645 ?
C17 Cl2 C16 99(3) 2_645 2_645 ?
C14 Cl2 C16 44.7(19) 16_545 2_645 ?
C15 Cl2 C16 157(2) 16_545 2_645 ?
Cl1 Cl2 C13 103(3) 15_655 . ?
C17 Cl2 C13 19(4) 2_645 . ?
C14 Cl2 C13 43.0(17) 16_545 . ?
C15 Cl2 C13 73.4(13) 16_545 . ?
C16 Cl2 C13 87.7(10) 2_645 . ?
Cl1 Cl2 C12 80(3) 15_655 15_655 ?
C17 Cl2 C12 40(3) 2_645 15_655 ?
C14 Cl2 C12 19.6(18) 16_545 15_655 ?
C15 Cl2 C12 97.1(17) 16_545 15_655 ?
C16 Cl2 C12 64.2(8) 2_645 15_655 ?
C13 Cl2 C12 23.8(5) . 15_655 ?
Cl1 Cl2 C12 114(4) 15_655 2_645 ?
C17 Cl2 C12 14(5) 2_645 2_645 ?
C14 Cl2 C12 54.1(11) 16_545 2_645 ?
C15 Cl2 C12 62.2(11) 16_545 2_645 ?
C16 Cl2 C12 98.7(15) 2_645 2_645 ?
C13 Cl2 C12 11.2(14) . 2_645 ?
C12 Cl2 C12 35.0(16) 15_655 2_645 ?
Cl1 Cl2 C13 77(4) 15_655 16_545 ?
C17 Cl2 C13 42(2) 2_645 16_545 ?
C14 Cl2 C13 16.5(12) 16_545 16_545 ?
C15 Cl2 C13 100.3(10) 16_545 16_545 ?
C16 Cl2 C13 61.0(14) 2_645 16_545 ?
C13 Cl2 C13 27.0(13) . 16_545 ?
C12 Cl2 C13 3.2(15) 15_655 16_545 ?
C12 Cl2 C13 38.2(3) 2_645 16_545 ?
C13 C12 C13 117(8) 2_645 16_545 ?
C13 C12 C14 152(7) 2_645 2_645 ?
C13 C12 C14 90.4(14) 16_545 2_645 ?
C13 C12 C12 16(5) 2_645 16_545 ?
C13 C12 C12 101(3) 16_545 16_545 ?
C14 C12 C12 168(3) 2_645 16_545 ?
C13 C12 C12 106(5) 2_645 15_655 ?
C13 C12 C12 11(3) 16_545 15_655 ?
C14 C12 C12 102(3) 2_645 15_655 ?
C12 C12 C12 89.92(19) 16_545 15_655 ?
C13 C12 C17 173(4) 2_645 15_655 ?
C13 C12 C17 61.7(16) 16_545 15_655 ?
C14 C12 C17 28.8(15) 2_645 15_655 ?
C12 C12 C17 162(2) 16_545 15_655 ?
C12 C12 C17 73.0(19) 15_655 15_655 ?
C13 C12 C13 36(4) 2_645 15_655 ?
C13 C12 C13 81(4) 16_545 15_655 ?
C14 C12 C13 172(4) 2_645 15_655 ?
C12 C12 C13 20.2(11) 16_545 15_655 ?
C12 C12 C13 69.8(10) 15_655 15_655 ?
C17 C12 C13 143(3) 15_655 15_655 ?
C13 C12 C17 42(5) 2_645 . ?
C13 C12 C17 159(3) 16_545 . ?
C14 C12 C17 110(2) 2_645 . ?
C12 C12 C17 58.1(11) 16_545 . ?
C12 C12 C17 148.0(11) 15_655 . ?
C17 C12 C17 138.8(13) 15_655 . ?
C13 C12 C17 78.2(16) 15_655 . ?
C13 C12 C13 78(5) 2_645 . ?
C13 C12 C13 39(3) 16_545 . ?
C14 C12 C13 130(2) 2_645 . ?
C12 C12 C13 62.2(8) 16_545 . ?
C12 C12 C13 27.8(8) 15_655 . ?
C17 C12 C13 100.8(14) 15_655 . ?
C13 C12 C13 42.1(14) 15_655 . ?
C17 C12 C13 120.3(7) . . ?
C13 C12 C16 121(6) 2_645 15_655 ?
C13 C12 C16 121.2(18) 16_545 15_655 ?
C14 C12 C16 31.1(12) 2_645 15_655 ?
C12 C12 C16 137(2) 16_545 15_655 ?
C12 C12 C16 133(2) 15_655 15_655 ?
C17 C12 C16 59.6(6) 15_655 15_655 ?
C13 C12 C16 157(3) 15_655 15_655 ?
C17 C12 C16 79.3(12) . 15_655 ?
C13 C12 C16 160.0(15) . 15_655 ?
C13 C12 C14 20(5) 2_645 15_655 ?
C13 C12 C14 137(3) 16_545 15_655 ?
C14 C12 C14 132(3) 2_645 15_655 ?
C12 C12 C14 36.0(10) 16_545 15_655 ?
C12 C12 C14 126.0(10) 15_655 15_655 ?
C17 C12 C14 160(2) 15_655 15_655 ?
C13 C12 C14 56.2(10) 15_655 15_655 ?
C17 C12 C14 22.1(9) . 15_655 ?
C13 C12 C14 98.3(8) . 15_655 ?
C16 C12 C14 101.0(18) 15_655 15_655 ?
C13 C12 Cl1 152(7) 2_645 . ?
C13 C12 Cl1 89.8(16) 16_545 . ?
C14 C12 Cl1 0.7(19) 2_645 . ?
C12 C12 Cl1 168(2) 16_545 . ?
C12 C12 Cl1 101(2) 15_655 . ?
C17 C12 Cl1 28.2(9) 15_655 . ?
C13 C12 Cl1 171(3) 15_655 . ?
C17 C12 Cl1 110.8(16) . . ?
C13 C12 Cl1 128.9(17) . . ?
C16 C12 Cl1 31.7(8) 15_655 . ?
C14 C12 Cl1 133(2) 15_655 . ?
C12 C13 C12 152(8) 2_645 15_655 ?
C12 C13 C13 127(5) 2_645 16_545 ?
C12 C13 C13 26(3) 15_655 16_545 ?
C12 C13 C13 37(5) 2_645 15_655 ?
C12 C13 C13 115(3) 15_655 15_655 ?
C13 C13 C13 89.99(8) 16_545 15_655 ?
C12 C13 C14 152(7) 2_645 16_545 ?
C12 C13 C14 55.3(15) 15_655 16_545 ?
C13 C13 C14 81(2) 16_545 16_545 ?
C13 C13 C14 171(2) 15_655 16_545 ?
C12 C13 C17 121(7) 2_645 2_645 ?
C12 C13 C17 86.2(15) 15_655 2_645 ?
C13 C13 C17 111(3) 16_545 2_645 ?
C13 C13 C17 158(3) 15_655 2_645 ?
C14 C13 C17 31.0(11) 16_545 2_645 ?
C12 C13 C13 82(5) 2_645 2_645 ?
C12 C13 C13 70(3) 15_655 2_645 ?
C13 C13 C13 45.00(5) 16_545 2_645 ?
C13 C13 C13 45.00(4) 15_655 2_645 ?
C14 C13 C13 126(2) 16_545 2_645 ?
C17 C13 C13 156(3) 2_645 2_645 ?
C12 C13 C12 54(4) 2_645 16_545 ?
C12 C13 C12 99(4) 15_655 16_545 ?
C13 C13 C12 73.3(11) 16_545 16_545 ?
C13 C13 C12 16.7(11) 15_655 16_545 ?
C14 C13 C12 154(3) 16_545 16_545 ?
C17 C13 C12 174(3) 2_645 16_545 ?
C13 C13 C12 28.3(11) 2_645 16_545 ?
C12 C13 C14 19(5) 2_645 . ?
C12 C13 C14 171(3) 15_655 . ?
C13 C13 C14 145.9(12) 16_545 . ?
C13 C13 C14 55.9(12) 15_655 . ?
C14 C13 C14 133.3(14) 16_545 . ?
C17 C13 C14 102.5(18) 2_645 . ?
C13 C13 C14 100.9(12) 2_645 . ?
C12 C13 C14 72.6(16) 16_545 . ?
C12 C13 C12 102(5) 2_645 . ?
C12 C13 C12 51(3) 15_655 . ?
C13 C13 C12 25.4(9) 16_545 . ?
C13 C13 C12 64.6(9) 15_655 . ?
C14 C13 C12 106.2(16) 16_545 . ?
C17 C13 C12 136.8(19) 2_645 . ?
C13 C13 C12 19.6(9) 2_645 . ?
C12 C13 C12 48.0(14) 16_545 . ?
C14 C13 C12 120.5(7) . . ?
C12 C13 Cl2 128(7) 2_645 . ?
C12 C13 Cl2 79.6(17) 15_655 . ?
C13 C13 Cl2 105(2) 16_545 . ?
C13 C13 Cl2 165(2) 15_655 . ?
C14 C13 Cl2 24.6(9) 16_545 . ?
C17 C13 Cl2 9.3(19) 2_645 . ?
C13 C13 Cl2 150(2) 2_645 . ?
C12 C13 Cl2 176(2) 16_545 . ?
C14 C13 Cl2 109.0(15) . . ?
C12 C13 Cl2 130.5(16) . . ?
C12 C13 C15 94(6) 2_645 16_545 ?
C12 C13 C15 113.8(18) 15_655 16_545 ?
C13 C13 C15 139(2) 16_545 16_545 ?
C13 C13 C15 131(2) 15_655 16_545 ?
C14 C13 C15 58.5(7) 16_545 16_545 ?
C17 C13 C15 27.9(9) 2_645 16_545 ?
C13 C13 C15 176(2) 2_645 16_545 ?
C12 C13 C15 147(2) 16_545 16_545 ?
C14 C13 C15 74.8(11) . 16_545 ?
C12 C13 C15 164.6(13) . 16_545 ?
Cl2 C13 C15 34.3(8) . 16_545 ?
C17 C14 Cl1 77(4) 16_545 2_645 ?
C17 C14 Cl2 47(3) 16_545 15_655 ?
Cl1 C14 Cl2 32.8(19) 2_645 15_655 ?
C17 C14 C16 143(5) 16_545 16_545 ?
Cl1 C14 C16 68(2) 2_645 16_545 ?
Cl2 C14 C16 100(3) 15_655 16_545 ?
C17 C14 C12 102(5) 16_545 2_645 ?
Cl1 C14 C12 178(5) 2_645 2_645 ?
Cl2 C14 C12 146(3) 15_655 2_645 ?
C16 C14 C12 113.8(14) 16_545 2_645 ?
C17 C14 C13 67(4) 16_545 15_655 ?
Cl1 C14 C13 144(2) 2_645 15_655 ?
Cl2 C14 C13 112(2) 15_655 15_655 ?
C16 C14 C13 147.7(15) 16_545 15_655 ?
C12 C14 C13 34.3(10) 2_645 15_655 ?
C17 C14 C13 110(3) 16_545 . ?
Cl1 C14 C13 172(3) 2_645 . ?
Cl2 C14 C13 155.1(19) 15_655 . ?
C16 C14 C13 105(2) 16_545 . ?
C12 C14 C13 9(2) 2_645 . ?
C13 C14 C13 43.4(14) 15_655 . ?
C17 C14 C15 11(4) 16_545 . ?
Cl1 C14 C15 68.2(19) 2_645 . ?
Cl2 C14 C15 37.2(15) 15_655 . ?
C16 C14 C15 136(2) 16_545 . ?
C12 C14 C15 110(2) 2_645 . ?
C13 C14 C15 76.0(15) 15_655 . ?
C13 C14 C15 119.4(6) . . ?
C17 C14 C12 60(2) 16_545 16_545 ?
Cl1 C14 C12 136(2) 2_645 16_545 ?
Cl2 C14 C12 104.7(16) 15_655 16_545 ?
C16 C14 C12 155(3) 16_545 16_545 ?
C12 C14 C12 42(3) 2_645 16_545 ?
C13 C14 C12 8(2) 15_655 16_545 ?
C13 C14 C12 51.2(8) . 16_545 ?
C15 C14 C12 68.2(8) . 16_545 ?
C17 C14 C15 167(5) 16_545 16_545 ?
Cl1 C14 C15 115(2) 2_645 16_545 ?
Cl2 C14 C15 146(2) 15_655 16_545 ?
C16 C14 C15 47.4(12) 16_545 16_545 ?
C12 C14 C15 66.7(14) 2_645 16_545 ?
C13 C14 C15 100.9(6) 15_655 16_545 ?
C13 C14 C15 57.6(10) . 16_545 ?
C15 C14 C15 176.9(13) . 16_545 ?
C12 C14 C15 108.8(16) 16_545 16_545 ?
C17 C14 H14 128(3) 16_545 . ?
Cl1 C14 H14 52(2) 2_645 . ?
Cl2 C14 H14 83.7(18) 15_655 . ?
C16 C14 H14 16(3) 16_545 . ?
C12 C14 H14 130(2) 2_645 . ?
C13 C14 H14 163.8(18) 15_655 . ?
C13 C14 H14 120.5(10) . . ?
C15 C14 H14 120.1(10) . . ?
C12 C14 H14 171.5(16) 16_545 . ?
C15 C14 H14 62.9(13) 16_545 . ?
C17 C15 Cl2 35(2) 16_545 15_655 ?
C17 C15 Cl1 33.0(14) 16_545 2_645 ?
Cl2 C15 Cl1 6.4(17) 15_655 2_645 ?
C17 C15 C16 114(2) 16_545 . ?
Cl2 C15 C16 145.7(14) 15_655 . ?
Cl1 C15 C16 146.3(14) 2_645 . ?
C17 C15 C14 8(3) 16_545 . ?
Cl2 C15 C14 27.3(10) 15_655 . ?
Cl1 C15 C14 26.3(13) 2_645 . ?
C16 C15 C14 120.0(6) . . ?
C17 C15 C12 55.0(19) 16_545 16_545 ?
Cl2 C15 C12 88.4(11) 15_655 16_545 ?
Cl1 C15 C12 87.8(13) 2_645 16_545 ?
C16 C15 C12 58.6(7) . 16_545 ?
C14 C15 C12 61.5(6) . 16_545 ?
C17 C15 C13 39.1(14) 16_545 15_655 ?
Cl2 C15 C13 72.3(10) 15_655 15_655 ?
Cl1 C15 C13 71.8(6) 2_645 15_655 ?
C16 C15 C13 74.6(12) . 15_655 ?
C14 C15 C13 45.4(11) . 15_655 ?
C12 C15 C13 16.1(9) 16_545 15_655 ?
C17 C15 C14 86.5(14) 16_545 15_655 ?
Cl2 C15 C14 119.7(12) 15_655 15_655 ?
Cl1 C15 C14 119.4(8) 2_645 15_655 ?
C16 C15 C14 27.2(10) . 15_655 ?
C14 C15 C14 93.0(11) . 15_655 ?
C12 C15 C14 31.5(7) 16_545 15_655 ?
C13 C15 C14 47.6(5) 15_655 15_655 ?
C17 C15 Cl1 102(2) 16_545 16_545 ?
Cl2 C15 Cl1 134.7(12) 15_655 16_545 ?
Cl1 C15 Cl1 134.5(12) 2_645 16_545 ?
C16 C15 Cl1 12.2(7) . 16_545 ?
C14 C15 Cl1 108.2(6) . 16_545 ?
C12 C15 Cl1 46.7(4) 16_545 16_545 ?
C13 C15 Cl1 62.8(10) 15_655 16_545 ?
C14 C15 Cl1 15.2(8) 15_655 16_545 ?
C17 C15 H15 126(2) 16_545 . ?
Cl2 C15 H15 92.5(14) 15_655 . ?
Cl1 C15 H15 93.3(15) 2_645 . ?
C16 C15 H15 120.2(10) . . ?
C14 C15 H15 119.5(10) . . ?
C12 C15 H15 178(4) 16_545 . ?
C13 C15 H15 164.8(17) 15_655 . ?
C14 C15 H15 147.4(14) 15_655 . ?
Cl1 C15 H15 132.2(11) 16_545 . ?
Cl1 C16 C14 42.6(17) 16_545 15_655 ?
Cl1 C16 Cl2 8.1(15) 16_545 2_645 ?
C14 C16 Cl2 35.4(12) 15_655 2_645 ?
Cl1 C16 C15 147.7(16) 16_545 . ?
C14 C16 C15 105(2) 15_655 . ?
Cl2 C16 C15 139.9(17) 2_645 . ?
Cl1 C16 C17 28.4(11) 16_545 . ?
C14 C16 C17 15(2) 15_655 . ?
Cl2 C16 C17 22.3(14) 2_645 . ?
C15 C16 C17 120.3(6) . . ?
Cl1 C16 C12 77.7(10) 16_545 16_545 ?
C14 C16 C12 35.1(10) 15_655 16_545 ?
Cl2 C16 C12 70.5(7) 2_645 16_545 ?
C15 C16 C12 70.5(13) . 16_545 ?
C17 C16 C12 49.7(12) . 16_545 ?
Cl1 C16 C13 90.6(13) 16_545 15_655 ?
C14 C16 C13 48.0(17) 15_655 15_655 ?
Cl2 C16 C13 83.3(14) 2_645 15_655 ?
C15 C16 C13 57.8(7) . 15_655 ?
C17 C16 C13 62.5(6) . 15_655 ?
C12 C16 C13 12.9(10) 16_545 15_655 ?
Cl1 C16 C17 124.6(13) 16_545 16_545 ?
C14 C16 C17 82.1(12) 15_655 16_545 ?
Cl2 C16 C17 116.9(11) 2_645 16_545 ?
C15 C16 C17 23.4(10) . 16_545 ?
C17 C16 C17 96.9(11) . 16_545 ?
C12 C16 C17 47.1(5) 16_545 16_545 ?
C13 C16 C17 34.4(8) 15_655 16_545 ?
Cl1 C16 H16 91.4(15) 16_545 . ?
C14 C16 H16 134(2) 15_655 . ?
Cl2 C16 H16 98.6(19) 2_645 . ?
C15 C16 H16 120.3(10) . . ?
C17 C16 H16 119.4(10) . . ?
C12 C16 H16 169.0(19) 16_545 . ?
C13 C16 H16 178(2) 15_655 . ?
C17 C16 H16 143.6(14) 16_545 . ?
Cl2 C17 C14 77(4) 2_645 15_655 ?
Cl2 C17 Cl1 28(2) 2_645 16_545 ?
C14 C17 Cl1 52(3) 15_655 16_545 ?
Cl2 C17 C15 86(4) 2_645 15_655 ?
C14 C17 C15 162(7) 15_655 15_655 ?
Cl1 C17 C15 112(3) 16_545 15_655 ?
Cl2 C17 C13 152(6) 2_645 2_645 ?
C14 C17 C13 82(5) 15_655 2_645 ?
Cl1 C17 C13 134(2) 16_545 2_645 ?
C15 C17 C13 113.0(15) 15_655 2_645 ?
Cl2 C17 C12 124(4) 2_645 16_545 ?
C14 C17 C12 50(4) 15_655 16_545 ?
Cl1 C17 C12 102.0(18) 16_545 16_545 ?
C15 C17 C12 144.7(19) 15_655 16_545 ?
C13 C17 C12 32.1(7) 2_645 16_545 ?
Cl2 C17 C12 161(6) 2_645 . ?
C14 C17 C12 98(3) 15_655 . ?
Cl1 C17 C12 150.7(16) 16_545 . ?
C15 C17 C12 97(2) 15_655 . ?
C13 C17 C12 16.8(17) 2_645 . ?
C12 C17 C12 48.8(13) 16_545 . ?
Cl2 C17 C16 59(2) 2_645 . ?
C14 C17 C16 22(3) 15_655 . ?
Cl1 C17 C16 32.0(12) 16_545 . ?
C15 C17 C16 144(2) 15_655 . ?
C13 C17 C16 102.8(18) 2_645 . ?
C12 C17 C16 70.7(13) 16_545 . ?
C12 C17 C16 119.5(6) . . ?
Cl2 C17 C13 125(3) 2_645 15_655 ?
C14 C17 C13 50(2) 15_655 15_655 ?
Cl1 C17 C13 102.4(15) 16_545 15_655 ?
C15 C17 C13 145(3) 15_655 15_655 ?
C13 C17 C13 32(2) 2_645 15_655 ?
C12 C17 C13 1.9(12) 16_545 15_655 ?
C12 C17 C13 48.6(8) . 15_655 ?
C16 C17 C13 70.8(8) . 15_655 ?
Cl2 C17 C16 126(3) 2_645 15_655 ?
C14 C17 C16 150(4) 15_655 15_655 ?
Cl1 C17 C16 154(2) 16_545 15_655 ?
C15 C17 C16 43.0(15) 15_655 15_655 ?
C13 C17 C16 70.2(10) 2_645 15_655 ?
C12 C17 C16 102.1(6) 16_545 15_655 ?
C12 C17 C16 53.6(9) . 15_655 ?
C16 C17 C16 172.3(17) . 15_655 ?
C13 C17 C16 102.1(15) 15_655 15_655 ?
Cl2 C17 H17 65(3) 2_645 . ?
C14 C17 H17 141(3) 15_655 . ?
Cl1 C17 H17 88.5(16) 16_545 . ?
C15 C17 H17 24(3) 15_655 . ?
C13 C17 H17 137(2) 2_645 . ?
C12 C17 H17 169(2) 16_545 . ?
C12 C17 H17 120.4(10) . . ?
C16 C17 H17 120.1(10) . . ?
C13 C17 H17 169.1(13) 15_655 . ?
C16 C17 H17 67.0(13) 15_655 . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.104