# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

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# 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_mn333

_audit_creation_method           SHELXL-97

_loop_publ_author_name           'E.I. Zhilyaeva'
_pub2_author_name                'G.V. Shilov'
_pub3_author_name                'S.A. Torunova'
_pub4_author_name                A.M.Flakina
_pub5_author_name                'R.B. Lyubovskii'
_pub6_author_name                'S.I. Pesotskii'
_pub7_author_name                S.M.Aldoshin
_pub8_author_name                'R.N. Lyubovskaya'

_Compound                        name
_chemical_name_systematic        or
_chemical_name_common            
bis(ethylenedithio)tetrathiafulvalenium_tetrabromomanganate(II)_dichlorobenzene_(4/1/1)

_exptl_crystal_preparation       dichlorobenzene

_chemical_formula_moiety         (C_10H_8S_8)_4(MnBr_4)(C_6H_4Cl_2)

_chemical_formula_sum            'C46 H36 Br4 Cl2 Mn S32'
_chemical_formula_weight         2060.15

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'

_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                   9.733(4)
_cell_length_b                   9.733(4)
_cell_length_c                   74.51(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7058(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    333(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          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.939
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4092
_exptl_absorpt_coefficient_mu    3.511
_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      333(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  'KM-4 point detector diffractometr'
_diffrn_measurement_method       'w\2T scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3857
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_sigmaI/netI    0.2455
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_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         26.04
_reflns_number_total             3449
_reflns_number_gt                1122
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0010P)²+0.0000P] where P=(Fo²+2Fc²)/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         3449
_refine_ls_number_parameters     219
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.2577
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.0875
_refine_ls_wR_factor_gt          0.0767
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_restrained_S_all      0.946
_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
Mn1 Mn 0.5000 0.7500 0.1250 0.0505(6) Uani 1 4 d S . .
Br1 Br 0.70787(8) 0.73881(9) 0.105201(10) 0.0851(3) Uani 1 1 d . . .
S1 S 0.86331(19) 0.8926(2) 0.06115(2) 0.0662(6) Uani 1 1 d D . .
S2 S 0.88219(19) 0.9095(2) 0.02188(2) 0.0657(6) Uani 1 1 d . . .
S3 S 1.11986(19) 1.0939(2) 0.02136(2) 0.0670(6) Uani 1 1 d . . .
S4 S 1.15115(19) 1.1087(2) 0.06053(2) 0.0720(6) Uani 1 1 d D . .
S5 S 0.6345(2) 0.6303(2) -0.08162(2) 0.0789(7) Uani 1 1 d . . .
S6 S 0.61776(19) 0.6562(2) -0.04235(2) 0.0689(6) Uani 1 1 d . . .
S7 S 0.61932(19) 0.6582(2) 0.00098(2) 0.0673(6) Uani 1 1 d . . .
S8 S 0.6439(2) 0.6407(2) 0.04005(2) 0.0752(6) Uani 1 1 d . . .
C1 C 1.0002(7) 1.0001(6) 0.00896(6) 0.0540(18) Uani 1 1 d . . .
C2 C 0.9490(7) 0.9587(7) 0.04283(8) 0.054(2) Uani 1 1 d . A .
C3 C 0.9804(11) 0.9279(10) 0.07926(11) 0.044(4) Uani 0.653(13) 1 d PDU A 1
H3A H 0.9345 0.9120 0.0906 0.053 Uiso 0.653(13) 1 calc PR A 1
H3B H 1.0583 0.8659 0.0785 0.053 Uiso 0.653(13) 1 calc PR A 1
C4 C 1.0310(12) 1.0766(10) 0.07845(12) 0.062(4) Uani 0.653(13) 1 d PDU A 1
H4A H 1.0744 1.0994 0.0898 0.074 Uiso 0.653(13) 1 calc PR A 1
H4B H 0.9525 1.1369 0.0770 0.074 Uiso 0.653(13) 1 calc PR A 1
C3' C 0.9349(17) 0.990(3) 0.0792(3) 0.086(11) Uani 0.347(13) 1 d PDU A 2
H3'A H 0.8960 1.0821 0.0790 0.103 Uiso 0.347(13) 1 calc PR A 2
H3'B H 0.9088 0.9480 0.0905 0.103 Uiso 0.347(13) 1 calc PR A 2
C4' C 1.0920(17) 1.001(2) 0.0784(2) 0.058(7) Uani 0.347(13) 1 d PDU A 2
H4'A H 1.1305 0.9101 0.0769 0.070 Uiso 0.347(13) 1 calc PR A 2
H4'B H 1.1253 1.0379 0.0897 0.070 Uiso 0.347(13) 1 calc PR A 2
C5 C 1.0589(7) 1.0424(7) 0.04234(8) 0.0520(18) Uani 1 1 d . A .
C6 C 0.5146(9) 0.6734(7) -0.09915(8) 0.097(3) Uani 1 1 d . . .
H6A H 0.5524 0.6467 -0.1107 0.117 Uiso 1 1 calc R . .
H6B H 0.4296 0.6233 -0.0973 0.117 Uiso 1 1 calc R . .
C7 C 0.5517(6) 0.7058(6) -0.06329(8) 0.059(2) Uani 1 1 d . . .
C8 C 0.5000 0.7500 -0.02908(13) 0.059(3) Uani 1 2 d S . .
C9 C 0.5000 0.7500 -0.01103(11) 0.059(3) Uani 1 2 d S . .
C10 C 0.5543(6) 0.7086(6) 0.02187(8) 0.054(2) Uani 1 1 d . . .
C11 C 0.5282(8) 0.6769(6) 0.05877(8) 0.068(2) Uani 1 1 d . . .
H11A H 0.4519 0.6130 0.0583 0.082 Uiso 1 1 calc R . .
H11B H 0.5771 0.6614 0.0699 0.082 Uiso 1 1 calc R . .
Cl1 Cl 0.1850(13) 1.1048(12) 0.1254(2) 0.0728(15) Uiso 0.25 1 d PD . .
Cl2 Cl -0.1233(12) 1.0432(12) 0.1242(2) 0.0728(15) Uiso 0.25 1 d PD . .
C12 C 0.070(2) 1.2409(15) 0.12527(13) 0.0728(15) Uiso 0.25 1 d PD . .
C13 C -0.071(2) 1.2131(15) 0.1247(3) 0.0728(15) Uiso 0.25 1 d PD . .
C14 C -0.175(3) 1.3173(18) 0.1248(3) 0.0728(15) Uiso 0.25 1 d PD . .
H14A H -0.2700 1.3036 0.1242 0.087 Uiso 0.25 1 d PD . .
C15 C -0.120(3) 1.4540(18) 0.1251(3) 0.0728(15) Uiso 0.25 1 d PD . .
H15A H -0.1837 1.5329 0.1250 0.087 Uiso 0.25 1 d PD . .
C16 C 0.021(3) 1.4849(18) 0.1253(3) 0.0728(15) Uiso 0.25 1 d PD . .
H16A H 0.0531 1.5822 0.1260 0.087 Uiso 0.25 1 d PD . .
C17 C 0.116(3) 1.3765(15) 0.1253(3) 0.0728(15) Uiso 0.25 1 d PD . .
H17A H 0.2122 1.3999 0.1262 0.087 Uiso 0.25 1 d PD . .


_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
Mn1 Br1 2.5063(10) . ?
Mn1 Br1 2.5063(10) 16_655 ?
Mn1 Br1 2.5063(10) 15_565 ?
Mn1 Br1 2.5064(10) 2_665 ?
S1 C2 1.724(7) . ?
S1 C3' 1.791(7) . ?
S1 C3 1.799(6) . ?
S2 C1 1.739(7) . ?
S2 C2 1.757(6) . ?
S3 C5 1.745(6) . ?
S3 C1 1.745(7) . ?
S4 C5 1.749(7) . ?
S4 C4' 1.789(7) . ?
S4 C4 1.802(6) . ?
S5 C7 1.747(6) . ?
S5 C6 1.801(7) . ?
S6 C7 1.756(6) . ?
S6 C8 1.768(6) . ?
S7 C9 1.717(4) . ?
S7 C10 1.751(6) . ?
S8 C10 1.741(6) . ?
S8 C11 1.827(6) . ?
C1 C1 1.335(10) 9_775 ?
C2 C5 1.346(8) . ?
C3 C4 1.531(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3' C4' 1.534(10) . ?
C3' H3'A 0.9700 . ?
C3' H3'B 0.9700 . ?
C4' H4'A 0.9700 . ?
C4' H4'B 0.9700 . ?
C6 C6 1.517(13) 2_665 ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C7 1.325(12) 2_665 ?
C8 C9 1.345(10) . ?
C8 S6 1.768(6) 2_665 ?
C9 S7 1.717(4) 2_665 ?
C10 C10 1.329(11) 2_665 ?
C11 C11 1.524(11) 2_665 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
Cl1 Cl2 0.302(18) 16_665 ?
Cl1 C17 0.639(18) 15_465 ?
Cl1 C14 0.765(19) 2_575 ?
Cl1 C15 0.86(3) 2_575 ?
Cl1 C16 1.31(3) 15_465 ?
Cl1 C13 1.61(3) 16_665 ?
Cl1 C12 1.734(15) . ?
Cl1 C12 2.027(18) 15_465 ?
Cl1 C13 2.09(2) 2_575 ?
Cl1 C16 2.18(3) 2_575 ?
Cl2 Cl1 0.302(18) 15_465 ?
Cl2 C14 0.63(2) 16_665 ?
Cl2 C17 0.789(19) 2_575 ?
Cl2 C16 1.04(3) 2_575 ?
Cl2 C15 1.16(3) 16_665 ?
Cl2 C13 1.731(14) . ?
Cl2 C12 1.73(3) 15_465 ?
Cl2 C13 2.047(18) 16_665 ?
Cl2 C12 2.17(2) 2_575 ?
C12 C13 0.45(2) 2_575 ?
C12 C13 0.682(19) 16_665 ?
C12 C12 0.97(3) 15_465 ?
C12 C12 0.97(3) 16_665 ?
C12 C14 1.17(4) 2_575 ?
C12 C17 1.18(2) 15_465 ?
C12 C13 1.299(16) 15_465 ?
C12 C12 1.37(4) 2_575 ?
C12 C17 1.394(15) . ?
C12 C13 1.398(13) . ?
C12 C16 1.61(3) 15_465 ?
C13 C12 0.45(2) 2_575 ?
C13 C12 0.682(19) 15_465 ?
C13 C17 0.98(3) 2_575 ?
C13 C13 1.10(3) 15_465 ?
C13 C13 1.10(3) 16_665 ?
C13 C12 1.299(16) 16_665 ?
C13 C14 1.35(3) 16_665 ?
C13 C14 1.437(18) . ?
C13 C15 1.53(2) 16_665 ?
C13 C13 1.55(4) 2_575 ?
C13 C17 1.58(3) 16_665 ?
C14 Cl2 0.63(2) 15_465 ?
C14 C17 0.67(2) 16_665 ?
C14 C16 0.74(3) 16_665 ?
C14 Cl1 0.765(19) 2_575 ?
C14 C12 1.17(4) 2_575 ?
C14 C13 1.35(3) 15_465 ?
C14 C15 1.438(18) . ?
C14 C12 1.80(3) 16_665 ?
C14 C15 1.84(2) 16_665 ?
C14 C17 1.97(2) 2_575 ?
C14 H14A 0.9312 . ?
C15 Cl1 0.86(3) 2_575 ?
C15 C17 0.86(3) 16_665 ?
C15 Cl2 1.16(3) 15_465 ?
C15 C16 1.397(17) . ?
C15 C13 1.53(2) 15_465 ?
C15 C12 1.81(3) 16_665 ?
C15 C14 1.84(2) 15_465 ?
C15 C12 1.96(2) 2_575 ?
C15 H15A 0.9900 . ?
C16 C14 0.74(3) 15_465 ?
C16 Cl2 1.04(3) 2_575 ?
C16 Cl1 1.31(3) 16_665 ?
C16 C17 1.405(16) . ?
C16 C12 1.61(3) 16_665 ?
C16 C13 1.69(3) 15_465 ?
C16 C17 1.84(2) 16_665 ?
C16 C13 1.99(2) 2_575 ?
C16 Cl1 2.18(3) 2_575 ?
C16 H16A 0.9996 . ?
C17 Cl1 0.639(18) 16_665 ?
C17 C14 0.67(2) 15_465 ?
C17 Cl2 0.789(19) 2_575 ?
C17 C15 0.86(3) 15_465 ?
C17 C13 0.98(3) 2_575 ?
C17 C12 1.18(2) 16_665 ?
C17 C13 1.58(3) 15_465 ?
C17 C16 1.84(2) 15_465 ?
C17 C14 1.97(2) 2_575 ?
C17 H17A 0.9659 . ?

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 Mn1 Br1 110.27(2) . 16_655 ?
Br1 Mn1 Br1 110.27(2) . 15_565 ?
Br1 Mn1 Br1 107.88(5) 16_655 15_565 ?
Br1 Mn1 Br1 107.88(5) . 2_665 ?
Br1 Mn1 Br1 110.27(2) 16_655 2_665 ?
Br1 Mn1 Br1 110.27(2) 15_565 2_665 ?
C2 S1 C3' 102.1(9) . . ?
C2 S1 C3 102.5(4) . . ?
C3' S1 C3 24.2(8) . . ?
C1 S2 C2 96.3(3) . . ?
C5 S3 C1 95.6(3) . . ?
C5 S4 C4' 101.4(8) . . ?
C5 S4 C4 100.2(4) . . ?
C4' S4 C4 30.4(6) . . ?
C7 S5 C6 99.8(3) . . ?
C7 S6 C8 96.8(3) . . ?
C9 S7 C10 94.2(3) . . ?
C10 S8 C11 102.2(3) . . ?
C1 C1 S2 123.4(8) 9_775 . ?
C1 C1 S3 122.2(8) 9_775 . ?
S2 C1 S3 114.4(3) . . ?
C5 C2 S1 129.2(5) . . ?
C5 C2 S2 115.8(5) . . ?
S1 C2 S2 115.0(4) . . ?
C4 C3 S1 110.8(7) . . ?
C4 C3 H3A 109.5 . . ?
S1 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
S1 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C3 C4 S4 113.7(7) . . ?
C3 C4 H4A 108.8 . . ?
S4 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
S4 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C4' C3' S1 113.3(13) . . ?
C4' C3' H3'A 108.9 . . ?
S1 C3' H3'A 108.9 . . ?
C4' C3' H3'B 108.9 . . ?
S1 C3' H3'B 108.9 . . ?
H3'A C3' H3'B 107.7 . . ?
C3' C4' S4 113.0(16) . . ?
C3' C4' H4'A 109.0 . . ?
S4 C4' H4'A 109.0 . . ?
C3' C4' H4'B 109.0 . . ?
S4 C4' H4'B 109.0 . . ?
H4'A C4' H4'B 107.8 . . ?
C2 C5 S3 118.0(5) . . ?
C2 C5 S4 127.6(5) . . ?
S3 C5 S4 114.4(4) . . ?
C6 C6 S5 110.5(5) 2_665 . ?
C6 C6 H6A 109.5 2_665 . ?
S5 C6 H6A 109.5 . . ?
C6 C6 H6B 109.5 2_665 . ?
S5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C7 C7 S5 128.6(2) 2_665 . ?
C7 C7 S6 117.2(2) 2_665 . ?
S5 C7 S6 114.2(3) . . ?
C9 C8 S6 124.0(3) . . ?
C9 C8 S6 124.0(3) . 2_665 ?
S6 C8 S6 112.0(5) . 2_665 ?
C8 C9 S7 121.4(2) . 2_665 ?
C8 C9 S7 121.4(2) . . ?
S7 C9 S7 117.2(5) 2_665 . ?
C10 C10 S8 128.93(19) 2_665 . ?
C10 C10 S7 117.2(2) 2_665 . ?
S8 C10 S7 113.8(3) . . ?
C11 C11 S8 113.7(4) 2_665 . ?
C11 C11 H11A 108.8 2_665 . ?
S8 C11 H11A 108.8 . . ?
C11 C11 H11B 108.8 2_665 . ?
S8 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
Cl2 Cl1 C17 109(4) 16_665 15_465 ?
Cl2 Cl1 C14 53(4) 16_665 2_575 ?
C17 Cl1 C14 56(2) 15_465 2_575 ?
Cl2 Cl1 C15 175(8) 16_665 2_575 ?
C17 Cl1 C15 68(4) 15_465 2_575 ?
C14 Cl1 C15 125(4) 2_575 2_575 ?
Cl2 Cl1 C16 24(5) 16_665 15_465 ?
C17 Cl1 C16 85(2) 15_465 15_465 ?
C14 Cl1 C16 29(3) 2_575 15_465 ?
C15 Cl1 C16 154(2) 2_575 15_465 ?
Cl2 Cl1 C13 108(6) 16_665 16_665 ?
C17 Cl1 C13 5(2) 15_465 16_665 ?
C14 Cl1 C13 56(3) 2_575 16_665 ?
C15 Cl1 C13 68.6(15) 2_575 16_665 ?
C16 Cl1 C13 85.2(14) 15_465 16_665 ?
Cl2 Cl1 C12 85(5) 16_665 . ?
C17 Cl1 C12 24(2) 15_465 . ?
C14 Cl1 C12 33(3) 2_575 . ?
C15 Cl1 C12 91.7(18) 2_575 . ?
C16 Cl1 C12 62.0(11) 15_465 . ?
C13 Cl1 C12 23.1(6) 16_665 . ?
Cl2 Cl1 C12 114(5) 16_665 15_465 ?
C17 Cl1 C12 6(2) 15_465 15_465 ?
C14 Cl1 C12 62(3) 2_575 15_465 ?
C15 Cl1 C12 63(2) 2_575 15_465 ?
C16 Cl1 C12 90.6(10) 15_465 15_465 ?
C13 Cl1 C12 5.6(11) 16_665 15_465 ?
C12 Cl1 C12 28.6(10) . 15_465 ?
Cl2 Cl1 C13 77(5) 16_665 2_575 ?
C17 Cl1 C13 31.5(18) 15_465 2_575 ?
C14 Cl1 C13 25(2) 2_575 2_575 ?
C15 Cl1 C13 100(2) 2_575 2_575 ?
C16 Cl1 C13 53.9(11) 15_465 2_575 ?
C13 Cl1 C13 31.3(13) 16_665 2_575 ?
C12 Cl1 C13 8.2(11) . 2_575 ?
C12 Cl1 C13 36.7(4) 15_465 2_575 ?
Cl2 Cl1 C16 158(6) 16_665 2_575 ?
C17 Cl1 C16 50(3) 15_465 2_575 ?
C14 Cl1 C16 107(3) 2_575 2_575 ?
C15 Cl1 C16 18.4(16) 2_575 2_575 ?
C16 Cl1 C16 135.4(15) 15_465 2_575 ?
C13 Cl1 C16 50.2(7) 16_665 2_575 ?
C12 Cl1 C16 73.4(8) . 2_575 ?
C12 Cl1 C16 44.8(11) 15_465 2_575 ?
C13 Cl1 C16 81.5(12) 2_575 2_575 ?
Cl1 Cl2 C14 105(5) 15_465 16_665 ?
Cl1 Cl2 C17 50(4) 15_465 2_575 ?
C14 Cl2 C17 55(2) 16_665 2_575 ?
Cl1 Cl2 C16 149(6) 15_465 2_575 ?
C14 Cl2 C16 44(3) 16_665 2_575 ?
C17 Cl2 C16 100(3) 2_575 2_575 ?
Cl1 Cl2 C15 4(6) 15_465 16_665 ?
C14 Cl2 C15 103(3) 16_665 16_665 ?
C17 Cl2 C15 48(3) 2_575 16_665 ?
C16 Cl2 C15 147.4(17) 2_575 16_665 ?
Cl1 Cl2 C13 62(5) 15_465 . ?
C14 Cl2 C13 44(3) 16_665 . ?
C17 Cl2 C13 13(3) 2_575 . ?
C16 Cl2 C13 88.1(13) 2_575 . ?
C15 Cl2 C13 59.9(10) 16_665 . ?
Cl1 Cl2 C12 85(5) 15_465 15_465 ?
C14 Cl2 C12 22(3) 16_665 15_465 ?
C17 Cl2 C12 35(3) 2_575 15_465 ?
C16 Cl2 C12 65.4(12) 2_575 15_465 ?
C15 Cl2 C12 82.6(12) 16_665 15_465 ?
C13 Cl2 C12 22.7(6) . 15_465 ?
Cl1 Cl2 C13 95(5) 15_465 16_665 ?
C14 Cl2 C13 12(3) 16_665 16_665 ?
C17 Cl2 C13 44(2) 2_575 16_665 ?
C16 Cl2 C13 55.6(17) 2_575 16_665 ?
C15 Cl2 C13 92.4(11) 16_665 16_665 ?
C13 Cl2 C13 32.5(10) . 16_665 ?
C12 Cl2 C13 9.9(10) 15_465 16_665 ?
Cl1 Cl2 C12 59(4) 15_465 2_575 ?
C14 Cl2 C12 47(3) 16_665 2_575 ?
C17 Cl2 C12 9.4(19) 2_575 2_575 ?
C16 Cl2 C12 91.3(18) 2_575 2_575 ?
C15 Cl2 C12 56.6(11) 16_665 2_575 ?
C13 Cl2 C12 3.4(11) . 2_575 ?
C12 Cl2 C12 26.0(12) 15_465 2_575 ?
C13 Cl2 C12 35.8(4) 16_665 2_575 ?
C13 C12 C13 152(8) 2_575 16_665 ?
C13 C12 C12 128(5) 2_575 15_465 ?
C13 C12 C12 24(3) 16_665 15_465 ?
C13 C12 C12 39(5) 2_575 16_665 ?
C13 C12 C12 114(3) 16_665 16_665 ?
C12 C12 C12 89.90(11) 15_465 16_665 ?
C13 C12 C14 117(6) 2_575 2_575 ?
C13 C12 C14 89(2) 16_665 2_575 ?
C12 C12 C14 113(2) 15_465 2_575 ?
C12 C12 C14 156(2) 16_665 2_575 ?
C13 C12 C17 150(6) 2_575 15_465 ?
C13 C12 C17 56.1(19) 16_665 15_465 ?
C12 C12 C17 80(2) 15_465 15_465 ?
C12 C12 C17 169(2) 16_665 15_465 ?
C14 C12 C17 33.2(12) 2_575 15_465 ?
C13 C12 C13 55(4) 2_575 15_465 ?
C13 C12 C13 99(4) 16_665 15_465 ?
C12 C12 C13 74.4(12) 15_465 15_465 ?
C12 C12 C13 15.8(12) 16_665 15_465 ?
C14 C12 C13 172(3) 2_575 15_465 ?
C17 C12 C13 155(3) 15_465 15_465 ?
C13 C12 C12 84(5) 2_575 2_575 ?
C13 C12 C12 69(3) 16_665 2_575 ?
C12 C12 C12 45.05(5) 15_465 2_575 ?
C12 C12 C12 45.05(6) 16_665 2_575 ?
C14 C12 C12 158(2) 2_575 2_575 ?
C17 C12 C12 125(2) 15_465 2_575 ?
C13 C12 C12 29.4(12) 15_465 2_575 ?
C13 C12 C17 19(5) 2_575 . ?
C13 C12 C17 170(3) 16_665 . ?
C12 C12 C17 146.2(15) 15_465 . ?
C12 C12 C17 56.3(15) 16_665 . ?
C14 C12 C17 100.2(17) 2_575 . ?
C17 C12 C17 133.4(16) 15_465 . ?
C13 C12 C17 71.9(16) 15_465 . ?
C12 C12 C17 101.3(15) 2_575 . ?
C13 C12 C13 102(5) 2_575 . ?
C13 C12 C13 51(3) 16_665 . ?
C12 C12 C13 26.4(10) 15_465 . ?
C12 C12 C13 63.5(10) 16_665 . ?
C14 C12 C13 139.8(19) 2_575 . ?
C17 C12 C13 106.6(16) 15_465 . ?
C13 C12 C13 48.0(13) 15_465 . ?
C12 C12 C13 18.7(10) 2_575 . ?
C17 C12 C13 119.9(13) . . ?
C13 C12 C16 93(6) 2_575 15_465 ?
C13 C12 C16 114(3) 16_665 15_465 ?
C12 C12 C16 138(2) 15_465 15_465 ?
C12 C12 C16 131(2) 16_665 15_465 ?
C14 C12 C16 24.9(12) 2_575 15_465 ?
C17 C12 C16 58.1(12) 15_465 15_465 ?
C13 C12 C16 147(2) 15_465 15_465 ?
C12 C12 C16 176.3(19) 2_575 15_465 ?
C17 C12 C16 75.3(11) . 15_465 ?
C13 C12 C16 164.5(15) . 15_465 ?
C13 C12 Cl1 138(6) 2_575 . ?
C13 C12 Cl1 68(3) 16_665 . ?
C12 C12 Cl1 92.6(17) 15_465 . ?
C12 C12 Cl1 176.7(15) 16_665 . ?
C14 C12 Cl1 21.0(13) 2_575 . ?
C17 C12 Cl1 12.6(12) 15_465 . ?
C13 C12 Cl1 167.0(19) 15_465 . ?
C12 C12 Cl1 137.6(17) 2_575 . ?
C17 C12 Cl1 121.1(11) . . ?
C13 C12 Cl1 119.0(11) . . ?
C16 C12 Cl1 45.8(10) 15_465 . ?
C12 C13 C12 117(8) 2_575 15_465 ?
C12 C13 C17 153(7) 2_575 2_575 ?
C12 C13 C17 88(2) 15_465 2_575 ?
C12 C13 C13 17(5) 2_575 15_465 ?
C12 C13 C13 101(3) 15_465 15_465 ?
C17 C13 C13 169(3) 2_575 15_465 ?
C12 C13 C13 106(5) 2_575 16_665 ?
C12 C13 C13 11(3) 15_465 16_665 ?
C17 C13 C13 99(3) 2_575 16_665 ?
C13 C13 C13 89.9(2) 15_465 16_665 ?
C12 C13 C12 36(4) 2_575 16_665 ?
C12 C13 C12 81(4) 15_465 16_665 ?
C17 C13 C12 169(3) 2_575 16_665 ?
C13 C13 C12 19.5(11) 15_465 16_665 ?
C13 C13 C12 70.7(11) 16_665 16_665 ?
C12 C13 C14 172(4) 2_575 16_665 ?
C12 C13 C14 60(2) 15_465 16_665 ?
C17 C13 C14 28.2(16) 2_575 16_665 ?
C13 C13 C14 160.5(19) 15_465 16_665 ?
C13 C13 C14 71.0(19) 16_665 16_665 ?
C12 C13 C14 142(2) 16_665 16_665 ?
C12 C13 C12 78(5) 2_575 . ?
C12 C13 C12 39(3) 15_465 . ?
C17 C13 C12 128(2) 2_575 . ?
C13 C13 C12 61.3(9) 15_465 . ?
C13 C13 C12 28.6(9) 16_665 . ?
C12 C13 C12 42.1(13) 16_665 . ?
C14 C13 C12 99.6(13) 16_665 . ?
C12 C13 C14 46(5) 2_575 . ?
C12 C13 C14 163(3) 15_465 . ?
C17 C13 C14 108(2) 2_575 . ?
C13 C13 C14 62.6(16) 15_465 . ?
C13 C13 C14 152.4(16) 16_665 . ?
C12 C13 C14 81.9(17) 16_665 . ?
C14 C13 C14 136.3(14) 16_665 . ?
C12 C13 C14 123.9(14) . . ?
C12 C13 C15 123(6) 2_575 16_665 ?
C12 C13 C15 120(2) 15_465 16_665 ?
C17 C13 C15 31.5(15) 2_575 16_665 ?
C13 C13 C15 139(2) 15_465 16_665 ?
C13 C13 C15 131(2) 16_665 16_665 ?
C12 C13 C15 159(2) 16_665 16_665 ?
C14 C13 C15 59.6(10) 16_665 16_665 ?
C12 C13 C15 159.2(15) . 16_665 ?
C14 C13 C15 76.7(13) . 16_665 ?
C12 C13 C13 62(5) 2_575 2_575 ?
C12 C13 C13 56(3) 15_465 2_575 ?
C17 C13 C13 144(3) 2_575 2_575 ?
C13 C13 C13 45.07(11) 15_465 2_575 ?
C13 C13 C13 45.06(11) 16_665 2_575 ?
C12 C13 C13 25.7(11) 16_665 2_575 ?
C14 C13 C13 116.0(19) 16_665 2_575 ?
C12 C13 C13 16.5(9) . 2_575 ?
C14 C13 C13 107.6(16) . 2_575 ?
C15 C13 C13 176(2) 16_665 2_575 ?
C12 C13 C17 22(5) 2_575 16_665 ?
C12 C13 C17 138(3) 15_465 16_665 ?
C17 C13 C17 133(3) 2_575 16_665 ?
C13 C13 C17 37.6(12) 15_465 16_665 ?
C13 C13 C17 127.5(12) 16_665 16_665 ?
C12 C13 C17 56.8(10) 16_665 16_665 ?
C14 C13 C17 161.3(18) 16_665 16_665 ?
C12 C13 C17 98.8(11) . 16_665 ?
C14 C13 C17 25.1(11) . 16_665 ?
C15 C13 C17 101.8(16) 16_665 16_665 ?
C13 C13 C17 82.5(12) 2_575 16_665 ?
Cl2 C14 C17 75(2) 15_465 16_665 ?
Cl2 C14 C16 99(5) 15_465 16_665 ?
C17 C14 C16 173(6) 16_665 16_665 ?
Cl2 C14 Cl1 22.4(16) 15_465 2_575 ?
C17 C14 Cl1 52.3(19) 16_665 2_575 ?
C16 C14 Cl1 121(5) 16_665 2_575 ?
Cl2 C14 C12 147(4) 15_465 2_575 ?
C17 C14 C12 74(4) 16_665 2_575 ?
C16 C14 C12 113(2) 16_665 2_575 ?
Cl1 C14 C12 126(4) 2_575 2_575 ?
Cl2 C14 C13 117(4) 15_465 15_465 ?
C17 C14 C13 43(4) 16_665 15_465 ?
C16 C14 C13 143(3) 16_665 15_465 ?
Cl1 C14 C13 95(4) 2_575 15_465 ?
C12 C14 C13 30.3(9) 2_575 15_465 ?
Cl2 C14 C13 163(4) 15_465 . ?
C17 C14 C13 90(3) 16_665 . ?
C16 C14 C13 97(3) 16_665 . ?
Cl1 C14 C13 142(3) 2_575 . ?
C12 C14 C13 16.1(14) 2_575 . ?
C13 C14 C13 46.4(14) 15_465 . ?
Cl2 C14 C15 52(3) 15_465 . ?
C17 C14 C15 23(3) 16_665 . ?
C16 C14 C15 150(3) 16_665 . ?
Cl1 C14 C15 29(3) 2_575 . ?
C12 C14 C15 97(2) 2_575 . ?
C13 C14 C15 66.3(16) 15_465 . ?
C13 C14 C15 112.7(17) . . ?
Cl2 C14 C12 118(3) 15_465 16_665 ?
C17 C14 C12 44(3) 16_665 16_665 ?
C16 C14 C12 143(3) 16_665 16_665 ?
Cl1 C14 C12 96(3) 2_575 16_665 ?
C12 C14 C12 29.8(19) 2_575 16_665 ?
C13 C14 C12 2.0(10) 15_465 16_665 ?
C13 C14 C12 45.7(9) . 16_665 ?
C15 C14 C12 66.9(12) . 16_665 ?
Cl2 C14 C15 141(4) 15_465 16_665 ?
C17 C14 C15 144(4) 16_665 16_665 ?
C16 C14 C15 43(2) 16_665 16_665 ?
Cl1 C14 C15 164(4) 2_575 16_665 ?
C12 C14 C15 69.8(10) 2_575 16_665 ?
C13 C14 C15 100.1(11) 15_465 16_665 ?
C13 C14 C15 53.8(10) . 16_665 ?
C15 C14 C15 166.4(19) . 16_665 ?
C12 C14 C15 99.5(15) 16_665 16_665 ?
Cl2 C14 C17 165(4) 15_465 2_575 ?
C17 C14 C17 118(4) 16_665 2_575 ?
C16 C14 C17 69(2) 16_665 2_575 ?
Cl1 C14 C17 169(4) 2_575 2_575 ?
C12 C14 C17 44.0(9) 2_575 2_575 ?
C13 C14 C17 74.4(9) 15_465 2_575 ?
C13 C14 C17 28.1(13) . 2_575 ?
C15 C14 C17 141(2) . 2_575 ?
C12 C14 C17 73.8(18) 16_665 2_575 ?
C15 C14 C17 25.8(7) 16_665 2_575 ?
Cl2 C14 H14A 69.5 15_465 . ?
C17 C14 H14A 143.4 16_665 . ?
C16 C14 H14A 29.9 16_665 . ?
Cl1 C14 H14A 91.5 2_575 . ?
C12 C14 H14A 142.8 2_575 . ?
C13 C14 H14A 173.1 15_465 . ?
C13 C14 H14A 126.8 . . ?
C15 C14 H14A 120.5 . . ?
C12 C14 H14A 172.1 16_665 . ?
C15 C14 H14A 73.0 16_665 . ?
C17 C14 H14A 98.8 2_575 . ?
Cl1 C15 C17 43.7(15) 2_575 16_665 ?
Cl1 C15 Cl2 1(2) 2_575 15_465 ?
C17 C15 Cl2 43.0(18) 16_665 15_465 ?
Cl1 C15 C16 150(2) 2_575 . ?
C17 C15 C16 107(2) 16_665 . ?
Cl2 C15 C16 149.5(17) 15_465 . ?
Cl1 C15 C14 25.9(19) 2_575 . ?
C17 C15 C14 17.8(19) 16_665 . ?
Cl2 C15 C14 25.2(11) 15_465 . ?
C16 C15 C14 124.7(15) . . ?
Cl1 C15 C13 79.9(13) 2_575 15_465 ?
C17 C15 C13 36.5(12) 16_665 15_465 ?
Cl2 C15 C13 79.0(13) 15_465 15_465 ?
C16 C15 C13 70.6(14) . 15_465 ?
C14 C15 C13 54.1(15) . 15_465 ?
Cl1 C15 C12 92(2) 2_575 16_665 ?
C17 C15 C12 48.3(17) 16_665 16_665 ?
Cl2 C15 C12 91.1(12) 15_465 16_665 ?
C16 C15 C12 58.6(11) . 16_665 ?
C14 C15 C12 66.1(12) . 16_665 ?
C13 C15 C12 12.1(11) 15_465 16_665 ?
Cl1 C15 C14 129.3(19) 2_575 15_465 ?
C17 C15 C14 85.8(16) 16_665 15_465 ?
Cl2 C15 C14 128.5(17) 15_465 15_465 ?
C16 C15 C14 21.1(12) . 15_465 ?
C14 C15 C14 103.5(19) . 15_465 ?
C13 C15 C14 49.5(9) 15_465 15_465 ?
C12 C15 C14 37.5(11) 16_665 15_465 ?
Cl1 C15 C12 62.3(13) 2_575 2_575 ?
C17 C15 C12 19.0(12) 16_665 2_575 ?
Cl2 C15 C12 61.5(15) 15_465 2_575 ?
C16 C15 C12 88.2(15) . 2_575 ?
C14 C15 C12 36.5(14) . 2_575 ?
C13 C15 C12 17.6(6) 15_465 2_575 ?
C12 C15 C12 29.6(12) 16_665 2_575 ?
C14 C15 C12 67.0(10) 15_465 2_575 ?
Cl1 C15 H15A 92.8 2_575 . ?
C17 C15 H15A 136.3 16_665 . ?
Cl2 C15 H15A 93.6 15_465 . ?
C16 C15 H15A 116.7 . . ?
C14 C15 H15A 118.6 . . ?
C13 C15 H15A 172.7 15_465 . ?
C12 C15 H15A 175.1 16_665 . ?
C14 C15 H15A 137.8 15_465 . ?
C12 C15 H15A 155.1 2_575 . ?
C14 C16 Cl2 37(2) 15_465 2_575 ?
C14 C16 Cl1 30(3) 15_465 16_665 ?
Cl2 C16 Cl1 6.8(13) 2_575 16_665 ?
C14 C16 C15 116(3) 15_465 . ?
Cl2 C16 C15 152(2) 2_575 . ?
Cl1 C16 C15 145.6(17) 16_665 . ?
C14 C16 C17 3(3) 15_465 . ?
Cl2 C16 C17 33.6(12) 2_575 . ?
Cl1 C16 C17 26.9(8) 16_665 . ?
C15 C16 C17 118.9(15) . . ?
C14 C16 C12 42(2) 15_465 16_665 ?
Cl2 C16 C12 78.6(10) 2_575 16_665 ?
Cl1 C16 C12 72.1(12) 16_665 16_665 ?
C15 C16 C12 73.6(15) . 16_665 ?
C17 C16 C12 45.3(11) . 16_665 ?
C14 C16 C13 57(2) 15_465 15_465 ?
Cl2 C16 C13 94.0(15) 2_575 15_465 ?
Cl1 C16 C13 87.5(12) 16_665 15_465 ?
C15 C16 C13 58.3(12) . 15_465 ?
C17 C16 C13 60.6(10) . 15_465 ?
C12 C16 C13 15.4(9) 16_665 15_465 ?
C14 C16 C17 89(2) 15_465 16_665 ?
Cl2 C16 C17 125.5(15) 2_575 16_665 ?
Cl1 C16 C17 119.1(16) 16_665 16_665 ?
C15 C16 C17 26.5(12) . 16_665 ?
C17 C16 C17 92.4(16) . 16_665 ?
C12 C16 C17 47.0(9) 16_665 16_665 ?
C13 C16 C17 31.8(10) 15_465 16_665 ?
C14 C16 C13 23.9(19) 15_465 2_575 ?
Cl2 C16 C13 60.4(10) 2_575 2_575 ?
Cl1 C16 C13 53.9(15) 16_665 2_575 ?
C15 C16 C13 91.8(15) . 2_575 ?
C17 C16 C13 27.1(14) . 2_575 ?
C12 C16 C13 18.2(6) 16_665 2_575 ?
C13 C16 C13 33.6(11) 15_465 2_575 ?
C17 C16 C13 65.2(8) 16_665 2_575 ?
C14 C16 Cl1 105(3) 15_465 2_575 ?
Cl2 C16 Cl1 140.9(15) 2_575 2_575 ?
Cl1 C16 Cl1 134.6(15) 16_665 2_575 ?
C15 C16 Cl1 11.2(8) . 2_575 ?
C17 C16 Cl1 107.8(13) . 2_575 ?
C12 C16 Cl1 62.5(10) 16_665 2_575 ?
C13 C16 Cl1 47.1(8) 15_465 2_575 ?
C17 C16 Cl1 15.5(7) 16_665 2_575 ?
C13 C16 Cl1 80.7(10) 2_575 2_575 ?
C14 C16 H16A 123.4 15_465 . ?
Cl2 C16 H16A 87.1 2_575 . ?
Cl1 C16 H16A 93.5 16_665 . ?
C15 C16 H16A 120.9 . . ?
C17 C16 H16A 120.2 . . ?
C12 C16 H16A 165.5 16_665 . ?
C13 C16 H16A 176.9 15_465 . ?
C17 C16 H16A 147.4 16_665 . ?
C13 C16 H16A 147.3 2_575 . ?
Cl1 C16 H16A 132.0 2_575 . ?
Cl1 C17 C14 71(2) 16_665 15_465 ?
Cl1 C17 Cl2 21.2(15) 16_665 2_575 ?
C14 C17 Cl2 50(2) 15_465 2_575 ?
Cl1 C17 C15 68(4) 16_665 15_465 ?
C14 C17 C15 139(5) 15_465 15_465 ?
Cl2 C17 C15 89(4) 2_575 15_465 ?
Cl1 C17 C13 172(4) 16_665 2_575 ?
C14 C17 C13 108(5) 15_465 2_575 ?
Cl2 C17 C13 157(4) 2_575 2_575 ?
C15 C17 C13 112.0(18) 15_465 2_575 ?
Cl1 C17 C12 144(4) 16_665 16_665 ?
C14 C17 C12 73(4) 15_465 16_665 ?
Cl2 C17 C12 123(4) 2_575 16_665 ?
C15 C17 C12 147.3(18) 15_465 16_665 ?
C13 C17 C12 35.4(12) 2_575 16_665 ?
Cl1 C17 C12 171(3) 16_665 . ?
C14 C17 C12 116(3) 15_465 . ?
Cl2 C17 C12 165(3) 2_575 . ?
C15 C17 C12 104.2(19) 15_465 . ?
C13 C17 C12 8(2) 2_575 . ?
C12 C17 C12 43.4(16) 16_665 . ?
Cl1 C17 C16 68(2) 16_665 . ?
C14 C17 C16 4(3) 15_465 . ?
Cl2 C17 C16 47(2) 2_575 . ?
C15 C17 C16 136(2) 15_465 . ?
C13 C17 C16 112(3) 2_575 . ?
C12 C17 C16 76.6(18) 16_665 . ?
C12 C17 C16 120.0(13) . . ?
Cl1 C17 C13 136(2) 16_665 15_465 ?
C14 C17 C13 65(3) 15_465 15_465 ?
Cl2 C17 C13 115(2) 2_575 15_465 ?
C15 C17 C13 155(2) 15_465 15_465 ?
C13 C17 C13 43(3) 2_575 15_465 ?
C12 C17 C13 8.2(18) 16_665 15_465 ?
C12 C17 C13 51.3(9) . 15_465 ?
C16 C17 C13 68.7(11) . 15_465 ?
Cl1 C17 C16 114(3) 16_665 15_465 ?
C14 C17 C16 174(4) 15_465 15_465 ?
Cl2 C17 C16 135(3) 2_575 15_465 ?
C15 C17 C16 46.5(13) 15_465 15_465 ?
C13 C17 C16 65.6(15) 2_575 15_465 ?
C12 C17 C16 101.0(10) 16_665 15_465 ?
C12 C17 C16 57.7(10) . 15_465 ?
C16 C17 C16 177.1(17) . 15_465 ?
C13 C17 C16 108.9(15) 15_465 15_465 ?
Cl1 C17 C14 136(3) 16_665 2_575 ?
C14 C17 C14 152(4) 15_465 2_575 ?
Cl2 C17 C14 157(4) 2_575 2_575 ?
C15 C17 C14 68.4(13) 15_465 2_575 ?
C13 C17 C14 43.8(13) 2_575 2_575 ?
C12 C17 C14 79.1(11) 16_665 2_575 ?
C12 C17 C14 35.8(13) . 2_575 ?
C16 C17 C14 155.7(19) . 2_575 ?
C13 C17 C14 87.0(19) 15_465 2_575 ?
C16 C17 C14 21.9(8) 15_465 2_575 ?
Cl1 C17 H17A 50.5 16_665 . ?
C14 C17 H17A 121.1 15_465 . ?
Cl2 C17 H17A 71.6 2_575 . ?
C15 C17 H17A 19.2 15_465 . ?
C13 C17 H17A 130.5 2_575 . ?
C12 C17 H17A 165.7 16_665 . ?
C12 C17 H17A 122.3 . . ?
C16 C17 H17A 117.6 . . ?
C13 C17 H17A 172.6 15_465 . ?
C16 C17 H17A 64.9 15_465 . ?
C14 C17 H17A 86.7 2_575 . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.04
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.097
_database_code_depnum_ccdc_archive 'CCDC 1013047'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_mn260

_audit_creation_method           SHELXL-97

_loop_publ_author_name           'E.I. Zhilyaeva'
_pub2_author_name                'G.V. Shilov'
_pub3_author_name                'S.A. Torunova'
_pub4_author_name                A.M.Flakina
_pub5_author_name                'R.B. Lyubovskii'
_pub6_author_name                'S.I. Pesotskii'
_pub7_author_name                S.M.Aldoshin
_pub8_author_name                'R.N. Lyubovskaya'

_Compound                        name
_chemical_name_systematic        or
_chemical_name_common            
bis(ethylenedithio)tetrathiafulvalenium_tetrabromomanganate(II)_dichlorobenzene_(4/1/1)

_exptl_crystal_preparation       dichlorobenzene

_chemical_formula_moiety         (C_10H_8S_8)_4(MnBr_4)(C_6H_4Cl_2)

_chemical_formula_sum            'C46 H36 Br4 Cl2 Mn S32'
_chemical_formula_weight         2060.15

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'
Mn Mn 0.3368 0.7283 '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                   9.401(4)
_cell_length_b                   9.981(4)
_cell_length_c                   74.39(4)
_cell_angle_alpha                91.03(4)
_cell_angle_beta                 89.57(4)
_cell_angle_gamma                89.71(4)
_cell_volume                     6979(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    260(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          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4092
_exptl_absorpt_coefficient_mu    3.551
_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      260(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  'KM-4 point detector diffractometr'
_diffrn_measurement_method       'w\2T scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13753
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.2000
_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       0
_diffrn_reflns_limit_l_max       91
_diffrn_reflns_theta_min         0.55
_diffrn_reflns_theta_max         26.02
_reflns_number_total             13640
_reflns_number_gt                5940
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0103P)²+0.0000P] where P=(Fo²+2Fc²)/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         13640
_refine_ls_number_parameters     766
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2171
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.0992
_refine_ls_wR_factor_gt          0.0871
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_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
Mn1 Mn 0.23994(11) 0.49340(10) 0.125119(13) 0.0333(3) Uani 1 1 d . . .
Br1 Br 0.25714(9) 0.68777(8) 0.104385(10) 0.0500(2) Uani 1 1 d . . .
Br2 Br 0.45230(8) 0.49067(9) 0.145406(10) 0.0526(2) Uani 1 1 d . . .
Br3 Br 0.22588(9) 0.27964(8) 0.106663(11) 0.0565(2) Uani 1 1 d . . .
Br4 Br 0.02417(8) 0.51428(9) 0.144919(11) 0.0564(2) Uani 1 1 d . . .
S1 S 0.1264(2) 0.33503(19) -0.08204(2) 0.0462(5) Uani 1 1 d . . .
S2 S 0.1463(2) 0.35618(19) -0.04261(2) 0.0390(5) Uani 1 1 d . . .
S3 S 0.1457(2) 0.36174(19) 0.00144(2) 0.0421(5) Uani 1 1 d . . .
S4 S 0.1289(2) 0.3501(2) 0.04069(2) 0.0489(5) Uani 1 1 d . . .
S5 S 0.3446(2) 0.6358(2) 0.03965(2) 0.0511(6) Uani 1 1 d . . .
S6 S 0.3252(2) 0.6012(2) 0.00062(2) 0.0461(5) Uani 1 1 d . . .
S7 S 0.3259(2) 0.59561(19) -0.04210(2) 0.0420(5) Uani 1 1 d . . .
S8 S 0.3573(2) 0.61179(19) -0.08139(2) 0.0453(5) Uani 1 1 d . . .
C1 C 0.2343(7) 0.4750(7) -0.03018(9) 0.0433(19) Uani 1 1 d . . .
C2 C 0.2356(7) 0.4794(7) -0.01176(9) 0.0392(18) Uani 1 1 d . . .
C3 C 0.2751(8) 0.5445(7) 0.02163(8) 0.0367(18) Uani 1 1 d . . .
C4 C 0.3191(8) 0.5226(7) 0.05799(8) 0.0421(19) Uani 1 1 d . . .
H4A H 0.3877 0.4500 0.0568 0.051 Uiso 1 1 calc R . .
H4B H 0.3388 0.5702 0.0692 0.051 Uiso 1 1 calc R . .
C5 C 0.1754(8) 0.4650(7) 0.05912(8) 0.043(2) Uani 1 1 d . . .
H5A H 0.1066 0.5378 0.0595 0.052 Uiso 1 1 calc R . .
H5B H 0.1670 0.4176 0.0703 0.052 Uiso 1 1 calc R . .
C6 C 0.1959(8) 0.4345(8) 0.02191(9) 0.044(2) Uani 1 1 d . . .
C7 C 0.1954(7) 0.4214(7) -0.06346(8) 0.0345(17) Uani 1 1 d . . .
C8 C 0.1740(8) 0.4462(7) -0.10004(8) 0.045(2) Uani 1 1 d . . .
H8A H 0.1564 0.4019 -0.1115 0.054 Uiso 1 1 calc R . .
H8B H 0.1145 0.5258 -0.0993 0.054 Uiso 1 1 calc R . .
C9 C 0.3298(7) 0.4871(7) -0.09912(9) 0.0406(18) Uani 1 1 d . . .
H9A H 0.3590 0.5234 -0.1106 0.049 Uiso 1 1 calc R . .
H9B H 0.3881 0.4088 -0.0969 0.049 Uiso 1 1 calc R . .
C10 C 0.2800(7) 0.5294(7) -0.06321(8) 0.0352(17) Uani 1 1 d . . .
S9 S 0.4199(2) 0.1268(2) 0.02199(2) 0.0457(5) Uani 1 1 d . . .
S10 S 0.3984(2) 0.15115(19) 0.06122(2) 0.0449(5) Uani 1 1 d . . .
S11 S 0.5863(2) -0.15439(19) 0.06055(2) 0.0475(5) Uani 1 1 d . . .
S12 S 0.5775(2) -0.12728(19) 0.02143(2) 0.0446(5) Uani 1 1 d . . .
C11 C 0.4988(7) 0.0018(6) 0.00942(7) 0.0340(18) Uani 1 1 d . . .
C12 C 0.5286(7) -0.0595(7) 0.04232(8) 0.0366(18) Uani 1 1 d . . .
C13 C 0.4888(9) -0.0763(8) 0.07866(10) 0.059(2) Uani 1 1 d . . .
H13A H 0.3904 -0.1046 0.0779 0.071 Uiso 1 1 calc R . .
H13B H 0.5264 -0.1084 0.0899 0.071 Uiso 1 1 calc R . .
C14 C 0.4923(9) 0.0706(8) 0.07908(9) 0.060(2) Uani 1 1 d . . .
H14A H 0.5908 0.0988 0.0787 0.073 Uiso 1 1 calc R . .
H14B H 0.4523 0.1021 0.0905 0.073 Uiso 1 1 calc R . .
C15 C 0.4587(7) 0.0574(7) 0.04255(8) 0.0348(17) Uani 1 1 d . . .
S13 S -0.1055(2) 1.1143(2) 0.02165(2) 0.0463(5) Uani 1 1 d . . .
S14 S -0.1210(2) 1.1479(2) 0.06085(2) 0.0485(5) Uani 1 1 d . . .
S15 S 0.1125(2) 0.87105(19) 0.06112(2) 0.0418(5) Uani 1 1 d . . .
S16 S 0.0979(2) 0.8889(2) 0.02179(2) 0.0448(5) Uani 1 1 d . . .
C16 C -0.0021(7) 1.0011(7) 0.00944(8) 0.0393(19) Uani 1 1 d . . .
C17 C -0.0479(8) 1.0546(8) 0.04261(8) 0.042(2) Uani 1 1 d . . .
C18 C -0.0819(9) 1.0330(8) 0.07902(9) 0.053(2) Uani 1 1 d . . .
H18A H -0.1049 1.0774 0.0904 0.064 Uiso 1 1 calc R . .
H18B H -0.1435 0.9557 0.0778 0.064 Uiso 1 1 calc R . .
C19 C 0.0670(8) 0.9857(7) 0.07961(9) 0.048(2) Uani 1 1 d . . .
H19A H 0.0827 0.9409 0.0909 0.058 Uiso 1 1 calc R . .
H19B H 0.1298 1.0624 0.0792 0.058 Uiso 1 1 calc R . .
C20 C 0.0435(7) 0.9541(7) 0.04287(8) 0.0344(17) Uani 1 1 d . . .
S17 S 0.1036(2) 0.5985(2) 0.20993(2) 0.0422(5) Uani 1 1 d . . .
S18 S 0.1299(2) 0.59470(19) 0.24902(2) 0.0400(5) Uani 1 1 d . . .
S19 S 0.1324(2) 0.61125(19) 0.29237(2) 0.0383(5) Uani 1 1 d . . .
S20 S 0.1094(2) 0.6441(2) 0.33167(2) 0.0441(5) Uani 1 1 d . . .
S21 S 0.3792(2) 0.3984(2) 0.33235(2) 0.0446(5) Uani 1 1 d . . .
S22 S 0.36677(19) 0.41520(18) 0.29289(2) 0.0373(5) Uani 1 1 d . . .
S23 S 0.3713(2) 0.40595(19) 0.24944(2) 0.0394(5) Uani 1 1 d . . .
S24 S 0.3957(2) 0.3776(2) 0.21036(2) 0.0442(5) Uani 1 1 d . . .
C21 C 0.2501(7) 0.5088(7) 0.28024(8) 0.0334(17) Uani 1 1 d . . .
C22 C 0.2501(7) 0.5027(7) 0.26183(9) 0.0414(19) Uani 1 1 d . . .
C23 C 0.1932(8) 0.5362(7) 0.22826(9) 0.0375(18) Uani 1 1 d . . .
C24 C 0.3046(7) 0.4505(7) 0.22842(8) 0.0356(18) Uani 1 1 d . . .
C25 C 0.2237(7) 0.5546(7) 0.19159(8) 0.0359(18) Uani 1 1 d . . .
H25A H 0.1749 0.5677 0.1803 0.043 Uiso 1 1 calc R . .
H25B H 0.3042 0.6150 0.1919 0.043 Uiso 1 1 calc R . .
C26 C 0.3002(7) 0.4697(6) 0.31383(8) 0.0287(16) Uani 1 1 d . . .
C27 C 0.2776(7) 0.4143(7) 0.19203(8) 0.0375(18) Uani 1 1 d . . .
H27A H 0.3272 0.3946 0.1808 0.045 Uiso 1 1 calc R . .
H27B H 0.1967 0.3546 0.1927 0.045 Uiso 1 1 calc R . .
C28 C 0.2612(8) 0.4561(7) 0.35028(9) 0.046(2) Uani 1 1 d . . .
H28A H 0.1727 0.4069 0.3496 0.055 Uiso 1 1 calc R . .
H28B H 0.3044 0.4369 0.3618 0.055 Uiso 1 1 calc R . .
C29 C 0.2292(8) 0.6051(7) 0.34946(9) 0.047(2) Uani 1 1 d . . .
H29A H 0.3175 0.6533 0.3477 0.056 Uiso 1 1 calc R . .
H29B H 0.1880 0.6352 0.3608 0.056 Uiso 1 1 calc R . .
C30 C 0.1928(7) 0.5629(7) 0.31352(8) 0.0383(19) Uani 1 1 d . . .
S25 S -0.3672(2) 1.14592(19) 0.22871(2) 0.0396(5) Uani 1 1 d . . .
S26 S -0.3981(2) 1.1223(2) 0.18964(2) 0.0434(5) Uani 1 1 d . . .
S27 S -0.11182(19) 1.34828(19) 0.18856(2) 0.0379(5) Uani 1 1 d . . .
S28 S -0.1313(2) 1.33816(19) 0.22788(2) 0.0378(5) Uani 1 1 d . . .
C31 C -0.2491(7) 1.2454(6) 0.24097(8) 0.0380(19) Uani 1 1 d . . .
C32 C -0.3043(7) 1.1944(7) 0.20777(8) 0.0328(17) Uani 1 1 d . . .
C33 C -0.2807(9) 1.1610(8) 0.17132(9) 0.055(2) Uani 1 1 d . . .
H33A H -0.1993 1.1010 0.1718 0.067 Uiso 1 1 calc R . .
H33B H -0.3299 1.1418 0.1602 0.067 Uiso 1 1 calc R . .
C34 C -0.2281(8) 1.2982(8) 0.17074(9) 0.053(2) Uani 1 1 d . . .
H34A H -0.3093 1.3585 0.1708 0.064 Uiso 1 1 calc R . .
H34B H -0.1783 1.3095 0.1594 0.064 Uiso 1 1 calc R . .
C35 C -0.1990(7) 1.2819(7) 0.20724(8) 0.0318(17) Uani 1 1 d . . .
S29 S 0.6330(2) 0.65108(19) 0.22832(2) 0.0388(5) Uani 1 1 d . . .
S30 S 0.61333(18) 0.62505(19) 0.18910(2) 0.0365(4) Uani 1 1 d . . .
S31 S 0.9033(2) 0.8470(2) 0.18912(2) 0.0436(5) Uani 1 1 d . . .
S32 S 0.8706(2) 0.84080(19) 0.22829(2) 0.0392(5) Uani 1 1 d . . .
C36 C 0.7493(7) 0.7484(6) 0.24080(8) 0.0315(17) Uani 1 1 d . . .
C37 C 0.7016(6) 0.6965(6) 0.20760(8) 0.0247(15) Uani 1 1 d . . .
C38 C 0.7336(7) 0.6613(7) 0.17109(8) 0.0404(19) Uani 1 1 d . . .
H38A H 0.8150 0.6016 0.1718 0.049 Uiso 1 1 calc R . .
H38B H 0.6864 0.6422 0.1598 0.049 Uiso 1 1 calc R . .
C39 C 0.7862(7) 0.8034(7) 0.17091(8) 0.0369(18) Uani 1 1 d . . .
H39A H 0.7048 0.8634 0.1714 0.044 Uiso 1 1 calc R . .
H39B H 0.8358 0.8177 0.1596 0.044 Uiso 1 1 calc R . .
C40 C 0.8099(7) 0.7833(7) 0.20742(8) 0.0286(16) Uani 1 1 d . . .
Cl2 Cl -0.3790(2) 0.79976(19) 0.12638(3) 0.0517(5) Uani 1 1 d . . .
Cl1 Cl -0.0493(2) 0.8685(2) 0.12498(3) 0.0512(5) Uani 1 1 d . . .
C44 C -0.3807(9) 1.1930(8) 0.12412(9) 0.051(2) Uani 1 1 d . . .
H44A H -0.4483 1.2612 0.1237 0.061 Uiso 1 1 calc R . .
C41 C -0.1783(7) 0.9926(7) 0.12538(8) 0.0349(17) Uani 1 1 d . . .
C45 C -0.4220(7) 1.0659(7) 0.12429(8) 0.0360(17) Uani 1 1 d . . .
H45A H -0.5183 1.0457 0.1236 0.043 Uiso 1 1 calc R . .
C42 C -0.1362(9) 1.1305(8) 0.12530(9) 0.046(2) Uani 1 1 d . . .
H42A H -0.0404 1.1529 0.1257 0.055 Uiso 1 1 calc R . .
C46 C -0.3222(8) 0.9624(7) 0.12551(9) 0.0425(19) Uani 1 1 d . . .
C43 C -0.2340(11) 1.2254(8) 0.12465(9) 0.060(2) Uani 1 1 d . . .
H43A H -0.2064 1.3147 0.1245 0.072 Uiso 1 1 calc R . .


_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
Mn1 Br4 2.5035(17) . ?
Mn1 Br1 2.5051(17) . ?
Mn1 Br2 2.5120(17) . ?
Mn1 Br3 2.5208(17) . ?
S1 C7 1.747(7) . ?
S1 C8 1.810(6) . ?
S2 C1 1.711(7) . ?
S2 C7 1.753(7) . ?
S3 C6 1.745(7) . ?
S3 C2 1.760(7) . ?
S4 C6 1.759(7) . ?
S4 C5 1.829(7) . ?
S5 C3 1.741(7) . ?
S5 C4 1.802(7) . ?
S6 C3 1.734(6) . ?
S6 C2 1.737(7) . ?
S7 C1 1.736(7) . ?
S7 C10 1.750(6) . ?
S8 C10 1.750(7) . ?
S8 C9 1.818(7) . ?
C1 C2 1.370(8) . ?
C3 C6 1.330(9) . ?
C4 C5 1.474(9) . ?
C7 C10 1.343(9) . ?
C8 C9 1.523(9) . ?
S9 C11 1.709(7) . ?
S9 C15 1.731(7) . ?
S10 C15 1.750(7) . ?
S10 C14 1.799(7) . ?
S11 C12 1.755(7) . ?
S11 C13 1.789(8) . ?
S12 C12 1.742(7) . ?
S12 C11 1.745(7) . ?
C11 C11 1.401(11) 3_655 ?
C12 C15 1.336(9) . ?
C13 C14 1.467(10) . ?
S13 C16 1.727(7) . ?
S13 C17 1.767(7) . ?
S14 C17 1.765(7) . ?
S14 C18 1.827(7) . ?
S15 C20 1.732(7) . ?
S15 C19 1.820(7) . ?
S16 C16 1.738(7) . ?
S16 C20 1.759(7) . ?
C16 C16 1.405(11) 3_575 ?
C17 C20 1.318(9) . ?
C18 C19 1.476(10) . ?
S17 C23 1.732(7) . ?
S17 C25 1.811(7) . ?
S18 C23 1.741(7) . ?
S18 C22 1.750(8) . ?
S19 C21 1.739(7) . ?
S19 C30 1.751(7) . ?
S20 C30 1.741(7) . ?
S20 C29 1.791(7) . ?
S21 C26 1.732(6) . ?
S21 C28 1.812(7) . ?
S22 C21 1.731(7) . ?
S22 C26 1.751(7) . ?
S23 C22 1.738(7) . ?
S23 C24 1.753(7) . ?
S24 C24 1.735(7) . ?
S24 C27 1.806(7) . ?
C21 C22 1.370(8) . ?
C23 C24 1.349(9) . ?
C25 C27 1.487(9) . ?
C26 C30 1.371(9) . ?
C28 C29 1.518(9) . ?
S25 C32 1.740(7) . ?
S25 C31 1.745(7) . ?
S26 C32 1.762(7) . ?
S26 C33 1.796(7) . ?
S27 C35 1.750(7) . ?
S27 C34 1.790(7) . ?
S28 C31 1.749(7) . ?
S28 C35 1.750(6) . ?
C31 C31 1.345(12) 4_475 ?
C32 C35 1.324(9) . ?
C33 C34 1.460(9) . ?
S29 C36 1.730(6) . ?
S29 C37 1.735(6) . ?
S30 C37 1.755(6) . ?
S30 C38 1.790(6) . ?
S31 C40 1.745(6) . ?
S31 C39 1.800(6) . ?
S32 C36 1.743(6) . ?
S32 C40 1.747(6) . ?
C36 C36 1.369(11) 4_665 ?
C37 C40 1.340(8) . ?
C38 C39 1.504(9) . ?
Cl2 C46 1.714(7) . ?
Cl1 C41 1.729(7) . ?
C44 C45 1.329(9) . ?
C44 C43 1.419(11) . ?
C41 C46 1.388(9) . ?
C41 C42 1.434(10) . ?
C45 C46 1.397(9) . ?
C42 C43 1.318(10) . ?

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
Br4 Mn1 Br1 110.88(6) . . ?
Br4 Mn1 Br2 106.97(6) . . ?
Br1 Mn1 Br2 109.62(6) . . ?
Br4 Mn1 Br3 109.40(6) . . ?
Br1 Mn1 Br3 109.01(6) . . ?
Br2 Mn1 Br3 110.95(6) . . ?
C7 S1 C8 101.1(3) . . ?
C1 S2 C7 94.9(3) . . ?
C6 S3 C2 94.7(3) . . ?
C6 S4 C5 101.8(3) . . ?
C3 S5 C4 101.9(3) . . ?
C3 S6 C2 96.3(3) . . ?
C1 S7 C10 94.5(3) . . ?
C10 S8 C9 100.0(3) . . ?
C2 C1 S2 123.9(5) . . ?
C2 C1 S7 119.5(5) . . ?
S2 C1 S7 116.6(4) . . ?
C1 C2 S6 123.2(5) . . ?
C1 C2 S3 122.7(5) . . ?
S6 C2 S3 114.1(4) . . ?
C6 C3 S6 116.6(5) . . ?
C6 C3 S5 128.7(5) . . ?
S6 C3 S5 114.6(4) . . ?
C5 C4 S5 114.4(5) . . ?
C4 C5 S4 115.2(5) . . ?
C3 C6 S3 118.3(5) . . ?
C3 C6 S4 128.3(5) . . ?
S3 C6 S4 113.4(4) . . ?
C10 C7 S1 128.5(5) . . ?
C10 C7 S2 116.9(5) . . ?
S1 C7 S2 114.6(4) . . ?
C9 C8 S1 111.7(5) . . ?
C8 C9 S8 110.9(5) . . ?
C7 C10 S8 128.5(5) . . ?
C7 C10 S7 117.0(5) . . ?
S8 C10 S7 114.4(4) . . ?
C11 S9 C15 95.3(3) . . ?
C15 S10 C14 101.0(4) . . ?
C12 S11 C13 101.0(4) . . ?
C12 S12 C11 94.0(3) . . ?
C11 C11 S9 123.8(7) 3_655 . ?
C11 C11 S12 120.2(7) 3_655 . ?
S9 C11 S12 116.1(3) . . ?
C15 C12 S12 117.5(5) . . ?
C15 C12 S11 128.7(5) . . ?
S12 C12 S11 113.8(4) . . ?
C14 C13 S11 115.1(6) . . ?
C13 C14 S10 115.5(5) . . ?
C12 C15 S9 117.2(5) . . ?
C12 C15 S10 128.2(5) . . ?
S9 C15 S10 114.6(4) . . ?
C16 S13 C17 93.6(3) . . ?
C17 S14 C18 99.3(4) . . ?
C20 S15 C19 101.7(3) . . ?
C16 S16 C20 95.0(3) . . ?
C16 C16 S13 122.4(7) 3_575 . ?
C16 C16 S16 121.2(8) 3_575 . ?
S13 C16 S16 116.4(3) . . ?
C20 C17 S14 128.8(5) . . ?
C20 C17 S13 118.9(5) . . ?
S14 C17 S13 112.2(5) . . ?
C19 C18 S14 114.8(5) . . ?
C18 C19 S15 112.9(5) . . ?
C17 C20 S15 129.2(5) . . ?
C17 C20 S16 116.0(5) . . ?
S15 C20 S16 114.7(4) . . ?
C23 S17 C25 101.8(3) . . ?
C23 S18 C22 95.5(3) . . ?
C21 S19 C30 95.1(3) . . ?
C30 S20 C29 100.9(3) . . ?
C26 S21 C28 101.2(3) . . ?
C21 S22 C26 95.7(3) . . ?
C22 S23 C24 95.2(3) . . ?
C24 S24 C27 101.3(3) . . ?
C22 C21 S22 122.3(5) . . ?
C22 C21 S19 121.9(5) . . ?
S22 C21 S19 115.8(4) . . ?
C21 C22 S23 122.6(6) . . ?
C21 C22 S18 122.4(5) . . ?
S23 C22 S18 115.0(4) . . ?
C24 C23 S17 128.6(5) . . ?
C24 C23 S18 116.9(5) . . ?
S17 C23 S18 114.5(4) . . ?
C23 C24 S24 128.8(5) . . ?
C23 C24 S23 117.4(5) . . ?
S24 C24 S23 113.9(4) . . ?
C27 C25 S17 113.9(5) . . ?
C30 C26 S21 128.3(5) . . ?
C30 C26 S22 116.2(5) . . ?
S21 C26 S22 115.5(4) . . ?
C25 C27 S24 115.4(5) . . ?
C29 C28 S21 112.7(5) . . ?
C28 C29 S20 112.2(5) . . ?
C26 C30 S20 128.1(5) . . ?
C26 C30 S19 117.1(5) . . ?
S20 C30 S19 114.8(4) . . ?
C32 S25 C31 95.0(3) . . ?
C32 S26 C33 100.4(3) . . ?
C35 S27 C34 101.3(3) . . ?
C31 S28 C35 95.1(3) . . ?
C31 C31 S25 123.1(7) 4_475 . ?
C31 C31 S28 122.2(7) 4_475 . ?
S25 C31 S28 114.7(3) . . ?
C35 C32 S25 118.2(5) . . ?
C35 C32 S26 128.3(5) . . ?
S25 C32 S26 113.5(4) . . ?
C34 C33 S26 116.5(6) . . ?
C33 C34 S27 116.1(5) . . ?
C32 C35 S28 117.0(5) . . ?
C32 C35 S27 129.1(5) . . ?
S28 C35 S27 113.8(4) . . ?
C36 S29 C37 95.1(3) . . ?
C37 S30 C38 101.6(3) . . ?
C40 S31 C39 101.1(3) . . ?
C36 S32 C40 95.0(3) . . ?
C36 C36 S29 123.3(7) 4_665 . ?
C36 C36 S32 121.3(7) 4_665 . ?
S29 C36 S32 115.3(3) . . ?
C40 C37 S29 117.9(4) . . ?
C40 C37 S30 127.8(4) . . ?
S29 C37 S30 114.3(4) . . ?
C39 C38 S30 114.8(5) . . ?
C38 C39 S31 114.5(5) . . ?
C37 C40 S31 129.3(5) . . ?
C37 C40 S32 116.7(4) . . ?
S31 C40 S32 114.1(4) . . ?
C45 C44 C43 120.4(8) . . ?
C46 C41 C42 118.8(7) . . ?
C46 C41 Cl1 121.7(6) . . ?
C42 C41 Cl1 119.4(6) . . ?
C44 C45 C46 120.6(7) . . ?
C43 C42 C41 119.7(8) . . ?
C41 C46 C45 119.4(7) . . ?
C41 C46 Cl2 121.0(6) . . ?
C45 C46 Cl2 119.6(6) . . ?
C42 C43 C44 120.9(8) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.148
_database_code_depnum_ccdc_archive 'CCDC 1013048'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_clb260

_audit_creation_method           SHELXL-97

_loop_publ_author_name           'E.I. Zhilyaeva'
_pub2_author_name                'G.V. Shilov'
_pub3_author_name                'S.A. Torunova'
_pub4_author_name                A.M.Flakina
_pub5_author_name                'R.B. Lyubovskii'
_pub6_author_name                'S.I. Pesotskii'
_pub7_author_name                S.M.Aldoshin
_pub8_author_name                'R.N. Lyubovskaya'

_Compound                        name
_chemical_name_systematic        or
_chemical_name_common            
bis(ethylenedithio)tetrathiafulvalenium_tetrabromomanganate(II)_chlorobenzene_(4/1/1)

_exptl_crystal_preparation       chlorobenzene
_chemical_formula_moiety         (C_10H_8S_8)_4(MnBr_4)(C_6H_5Cl)
_chemical_formula_sum            'C46 H37 Br4 Cl Mn S32'
_chemical_formula_weight         2025.71

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'
Mn Mn 0.3368 0.7283 '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                   9.6621(2)
_cell_length_b                   9.6621(2)
_cell_length_c                   74.3763(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6943.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    260(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4028
_exptl_absorpt_coefficient_mu    3.530
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      260(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            6820
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_l_min       -92
_diffrn_reflns_limit_l_max       79
_diffrn_reflns_theta_min         2.85
_diffrn_reflns_theta_max         26.30
_reflns_number_total             3507
_reflns_number_gt                2484
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0757P)²+22.3905P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3507
_refine_ls_number_parameters     183
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1581
_refine_ls_wR_factor_gt          0.1294
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_restrained_S_all      0.933
_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
Br1 Br 0.20977(8) 0.27225(10) 0.105304(8) 0.0860(3) Uani 1 1 d . . .
Mn1 Mn 0.0000 0.2500 0.1250 0.0531(5) Uani 1 4 d S . .
S1 S 0.38094(15) 0.09195(16) 0.021903(15) 0.0502(4) Uani 1 1 d . . .
S2 S 0.36074(14) 0.11007(17) 0.061256(15) 0.0526(4) Uani 1 1 d D . .
S3 S 0.65125(15) -0.10879(18) 0.060740(16) 0.0574(4) Uani 1 1 d D . .
S4 S 0.62021(15) -0.09520(16) 0.021460(15) 0.0520(4) Uani 1 1 d . . .
S5 S 0.14422(16) -0.13989(18) -0.039967(16) 0.0566(4) Uani 1 1 d . . .
S6 S 0.12069(17) -0.15738(16) -0.000792(15) 0.0541(4) Uani 1 1 d . . .
S7 S 0.11858(17) -0.15460(16) 0.042601(15) 0.0548(4) Uani 1 1 d . . .
S8 S 0.13519(18) -0.12857(19) 0.082057(17) 0.0644(5) Uani 1 1 d . . .
C1 C 0.4999(5) -0.0011(6) 0.00913(6) 0.0436(12) Uani 1 1 d . . .
C2 C 0.4482(5) 0.0410(5) 0.04277(5) 0.0402(11) Uani 1 1 d . A .
C3 C 0.4800(9) 0.0708(9) 0.07940(9) 0.054(2) Uani 0.729(8) 1 d PD A 1
H3A H 0.5583 0.1334 0.0787 0.065 Uiso 0.729(8) 1 calc PR A 1
H3B H 0.4339 0.0866 0.0908 0.065 Uiso 0.729(8) 1 calc PR A 1
C4 C 0.5314(8) -0.0743(8) 0.07885(8) 0.0510(19) Uani 0.729(8) 1 d PD A 1
H4A H 0.4528 -0.1361 0.0777 0.061 Uiso 0.729(8) 1 calc PR A 1
H4B H 0.5766 -0.0951 0.0902 0.061 Uiso 0.729(8) 1 calc PR A 1
C3' C 0.4330(18) 0.0036(19) 0.0789(2) 0.054(2) Uani 0.271(8) 1 d PD A 2
H3'A H 0.4030 0.0385 0.0905 0.065 Uiso 0.271(8) 1 calc PR A 2
H3'B H 0.3992 -0.0904 0.0777 0.065 Uiso 0.271(8) 1 calc PR A 2
C4' C 0.5901(17) 0.0034(16) 0.07816(19) 0.0510(19) Uani 0.271(8) 1 d PD A 2
H4'A H 0.6268 -0.0270 0.0896 0.061 Uiso 0.271(8) 1 calc PR A 2
H4'B H 0.6230 0.0967 0.0760 0.061 Uiso 0.271(8) 1 calc PR A 2
C5 C 0.5588(5) -0.0428(6) 0.04241(6) 0.0419(11) Uani 1 1 d . A .
C6 C 0.0274(6) -0.1769(6) -0.05826(6) 0.0501(13) Uani 1 1 d . . .
H6A H -0.0502 -0.1134 -0.0576 0.060 Uiso 1 1 calc R . .
H6B H 0.0751 -0.1603 -0.0695 0.060 Uiso 1 1 calc R . .
C7 C 0.0557(6) -0.2071(6) -0.02171(5) 0.0448(12) Uani 1 1 d . . .
C8 C 0.0000 -0.2500 0.01185(8) 0.0461(18) Uani 1 2 d S . .
C9 C 0.0000 -0.2500 0.03014(8) 0.0450(17) Uani 1 2 d S . .
C10 C 0.0527(6) -0.2046(6) 0.06369(5) 0.0478(13) Uani 1 1 d . . .
C11 C 0.0161(5) -0.1726(5) 0.09957(5) 0.079(2) Uani 1 1 d . . .
H11A H 0.0553 -0.1468 0.1111 0.095 Uiso 1 1 calc R . .
H11B H -0.0690 -0.1209 0.0979 0.095 Uiso 1 1 calc R . .
Cl1 Cl 0.2982(5) 0.6084(5) 0.12580(5) 0.0659(13) Uiso 0.25 1 d PRD . .
C12 C 0.4322(5) 0.7189(5) 0.12483(5) 0.0659(13) Uiso 0.25 1 d PRD . .
C13 C 0.5694(5) 0.6794(5) 0.12519(5) 0.0659(13) Uiso 0.25 1 d PRD . .
H13A H 0.5924 0.5828 0.1255 0.079 Uiso 0.25 1 d PRD . .
C14 C 0.6739(5) 0.7766(5) 0.12506(5) 0.0659(13) Uiso 0.25 1 d PRD . .
H14A H 0.7686 0.7467 0.1253 0.079 Uiso 0.25 1 d PRD . .
C15 C 0.6437(5) 0.9183(5) 0.12459(5) 0.0659(13) Uiso 0.25 1 d PRD . .
H15A H 0.7163 0.9861 0.1243 0.079 Uiso 0.25 1 d PRD . .
C16 C 0.5110(5) 0.9561(5) 0.12454(5) 0.0659(13) Uiso 0.25 1 d PRD . .
H16A H 0.4881 1.0528 0.1244 0.079 Uiso 0.25 1 d PRD . .
C17 C 0.4066(5) 0.8605(5) 0.12469(5) 0.0659(13) Uiso 0.25 1 d PRD . .
H17A H 0.3125 0.8922 0.1247 0.079 Uiso 0.25 1 d PRD . .


_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 Mn1 2.5101(7) . ?
Mn1 Br1 2.5100(7) 2 ?
Mn1 Br1 2.5103(7) 16 ?
Mn1 Br1 2.5103(7) 15 ?
S1 C1 1.742(5) . ?
S1 C2 1.753(4) . ?
S2 C2 1.746(5) . ?
S2 C3' 1.809(9) . ?
S2 C3 1.815(6) . ?
S3 C5 1.750(5) . ?
S3 C4' 1.790(9) . ?
S3 C4 1.807(6) . ?
S4 C1 1.737(5) . ?
S4 C5 1.742(5) . ?
S5 C7 1.731(5) . ?
S5 C6 1.804(5) . ?
S6 C8 1.745(3) . ?
S6 C7 1.745(4) . ?
S7 C9 1.738(3) . ?
S7 C10 1.760(5) . ?
S8 C10 1.744(5) . ?
S8 C11 1.789(4) . ?
C1 C1 1.358(9) 9_655 ?
C2 C5 1.342(7) . ?
C3 C4 1.488(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3' C4' 1.518(17) . ?
C3' H3'A 0.9700 . ?
C3' H3'B 0.9700 . ?
C4' H4'A 0.9700 . ?
C4' H4'B 0.9700 . ?
C6 C6 1.508(11) 2_545 ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C7 1.358(11) 2_545 ?
C8 C9 1.361(8) . ?
C8 S6 1.745(3) 2_545 ?
C9 S7 1.738(3) 2_545 ?
C10 C10 1.345(11) 2_545 ?
C11 C11 1.528(9) 2_545 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
Cl1 C15 0.625(9) 2_665 ?
Cl1 C17 0.999(6) 16_655 ?
Cl1 C14 1.144(9) 2_665 ?
Cl1 C13 1.449(7) 15_565 ?
Cl1 C16 1.474(7) 16_655 ?
Cl1 C12 1.6797 . ?
Cl1 C16 1.949(9) 2_665 ?
Cl1 C14 2.230(6) 15_565 ?
C12 C13 0.370(6) 15_565 ?
C12 C17 0.730(6) 16_655 ?
C12 C13 0.983(9) 2_665 ?
C12 C12 1.020(6) 16_655 ?
C12 C12 1.020(6) 15_565 ?
C12 C14 1.026(9) 2_665 ?
C12 C13 1.3793 . ?
C12 C17 1.3901 . ?
C12 C16 1.398(6) 16_655 ?
C12 C12 1.442(9) 2_665 ?
C12 C15 1.515(9) 2_665 ?
C12 C13 1.652(6) 16_655 ?
C13 C12 0.370(6) 16_655 ?
C13 C17 0.451(9) 2_665 ?
C13 C12 0.983(9) 2_665 ?
C13 C14 1.080(6) 15_565 ?
C13 C15 1.188(6) 15_565 ?
C13 C13 1.353(7) 15_565 ?
C13 C13 1.353(7) 16_655 ?
C13 C14 1.3793 . ?
C13 C16 1.442(7) 15_565 ?
C13 Cl1 1.449(7) 16_655 ?
C13 C16 1.523(9) 2_665 ?
C13 H13A 0.9600 . ?
C14 C16 0.479(6) 15_565 ?
C14 C17 0.890(6) 15_565 ?
C14 C12 1.026(9) 2_665 ?
C14 C13 1.080(6) 16_655 ?
C14 Cl1 1.144(9) 2_665 ?
C14 C15 1.3999 . ?
C14 C17 1.536(9) 2_665 ?
C14 C15 1.647(6) 15_565 ?
C14 C12 1.654(6) 16_655 ?
C14 C12 2.020(6) 15_565 ?
C14 Cl1 2.230(6) 16_655 ?
C14 H14A 0.9600 . ?
C15 Cl1 0.625(9) 2_665 ?
C15 C17 0.793(6) 15_565 ?
C15 C13 1.189(6) 16_655 ?
C15 C16 1.3338 . ?
C15 C12 1.515(9) 2_665 ?
C15 C14 1.647(6) 16_655 ?
C15 C16 1.835(6) 15_565 ?
C15 C12 1.949(7) 15_565 ?
C15 H15A 0.9600 . ?
C16 C14 0.479(6) 16_655 ?
C16 C17 1.3679 . ?
C16 C12 1.398(6) 15_565 ?
C16 C13 1.442(7) 16_655 ?
C16 C17 1.454(6) 15_565 ?
C16 Cl1 1.474(7) 15_565 ?
C16 C13 1.523(9) 2_665 ?
C16 C12 1.778(9) 2_665 ?
C16 C15 1.835(6) 16_655 ?
C16 Cl1 1.949(9) 2_665 ?
C16 H16A 0.9600 . ?
C17 C13 0.451(9) 2_665 ?
C17 C12 0.730(6) 15_565 ?
C17 C15 0.793(6) 16_655 ?
C17 C14 0.890(6) 16_655 ?
C17 Cl1 0.999(6) 15_565 ?
C17 C16 1.454(6) 16_655 ?
C17 C14 1.536(9) 2_665 ?
C17 C13 1.634(6) 16_655 ?
C17 C12 1.736(9) 2_665 ?
C17 C13 1.751(6) 15_565 ?
C17 H17A 0.9600 . ?

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 Mn1 Br1 108.59(3) 2 . ?
Br1 Mn1 Br1 109.916(16) 2 16 ?
Br1 Mn1 Br1 109.917(16) . 16 ?
Br1 Mn1 Br1 109.916(16) 2 15 ?
Br1 Mn1 Br1 109.918(16) . 15 ?
Br1 Mn1 Br1 108.58(3) 16 15 ?
C1 S1 C2 95.4(2) . . ?
C2 S2 C3' 99.7(7) . . ?
C2 S2 C3 101.4(3) . . ?
C3' S2 C3 25.3(5) . . ?
C5 S3 C4' 100.1(6) . . ?
C5 S3 C4 100.8(3) . . ?
C4' S3 C4 30.4(5) . . ?
C1 S4 C5 95.3(2) . . ?
C7 S5 C6 102.0(2) . . ?
C8 S6 C7 95.7(2) . . ?
C9 S7 C10 95.2(2) . . ?
C10 S8 C11 100.2(2) . . ?
C1 C1 S4 122.4(6) 9_655 . ?
C1 C1 S1 122.6(6) 9_655 . ?
S4 C1 S1 115.1(2) . . ?
C5 C2 S2 129.2(3) . . ?
C5 C2 S1 116.5(3) . . ?
S2 C2 S1 114.2(3) . . ?
C4 C3 S2 112.9(5) . . ?
C4 C3 H3A 109.0 . . ?
S2 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
S2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 S3 114.1(5) . . ?
C3 C4 H4A 108.7 . . ?
S3 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
S3 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C4' C3' S2 111.1(12) . . ?
C4' C3' H3'A 109.4 . . ?
S2 C3' H3'A 109.4 . . ?
C4' C3' H3'B 109.4 . . ?
S2 C3' H3'B 109.4 . . ?
H3'A C3' H3'B 108.0 . . ?
C3' C4' S3 111.0(12) . . ?
C3' C4' H4'A 109.4 . . ?
S3 C4' H4'A 109.4 . . ?
C3' C4' H4'B 109.4 . . ?
S3 C4' H4'B 109.4 . . ?
H4'A C4' H4'B 108.0 . . ?
C2 C5 S4 117.7(3) . . ?
C2 C5 S3 127.6(4) . . ?
S4 C5 S3 114.7(3) . . ?
C6 C6 S5 113.9(3) 2_545 . ?
C6 C6 H6A 108.8 2_545 . ?
S5 C6 H6A 108.8 . . ?
C6 C6 H6B 108.8 2_545 . ?
S5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C7 C7 S5 128.36(16) 2_545 . ?
C7 C7 S6 116.92(17) 2_545 . ?
S5 C7 S6 114.7(3) . . ?
C9 C8 S6 122.59(17) . 2_545 ?
C9 C8 S6 122.60(17) . . ?
S6 C8 S6 114.8(3) 2_545 . ?
C8 C9 S7 122.21(17) . . ?
C8 C9 S7 122.22(17) . 2_545 ?
S7 C9 S7 115.6(3) . 2_545 ?
C10 C10 S8 128.40(17) 2_545 . ?
C10 C10 S7 116.94(18) 2_545 . ?
S8 C10 S7 114.7(3) . . ?
C11 C11 S8 111.3(3) 2_545 . ?
C11 C11 H11A 109.4 2_545 . ?
S8 C11 H11A 109.4 . . ?
C11 C11 H11B 109.4 2_545 . ?
S8 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C15 Cl1 C17 52.6(9) 2_665 16_655 ?
C15 Cl1 C14 100.5(10) 2_665 2_665 ?
C17 Cl1 C14 48.49(9) 16_655 2_665 ?
C15 Cl1 C13 53.5(6) 2_665 15_565 ?
C17 Cl1 C13 1.3(4) 16_655 15_565 ?
C14 Cl1 C13 47.4(5) 2_665 15_565 ?
C15 Cl1 C16 115.8(10) 2_665 16_655 ?
C17 Cl1 C16 63.8(3) 16_655 16_655 ?
C14 Cl1 C16 15.4(4) 2_665 16_655 ?
C13 Cl1 C16 62.8(5) 15_565 16_655 ?
C15 Cl1 C12 64.1(8) 2_665 . ?
C17 Cl1 C12 11.7(4) 16_655 . ?
C14 Cl1 C12 36.8(5) 2_665 . ?
C13 Cl1 C12 10.7(2) 15_565 . ?
C16 Cl1 C12 52.1(2) 16_655 . ?
C15 Cl1 C16 8.1(4) 2_665 2_665 ?
C17 Cl1 C16 46.4(5) 16_655 2_665 ?
C14 Cl1 C16 94.9(5) 2_665 2_665 ?
C13 Cl1 C16 47.4 15_565 2_665 ?
C16 Cl1 C16 110.2(5) 16_655 2_665 ?
C12 Cl1 C16 58.1(3) . 2_665 ?
C15 Cl1 C14 17.8(6) 2_665 15_565 ?
C17 Cl1 C14 35.8(5) 16_655 15_565 ?
C14 Cl1 C14 84.3(6) 2_665 15_565 ?
C13 Cl1 C14 36.86(16) 15_565 15_565 ?
C16 Cl1 C14 99.6(4) 16_655 15_565 ?
C12 Cl1 C14 47.51(16) . 15_565 ?
C16 Cl1 C14 10.69(16) 2_665 15_565 ?
C13 C12 C17 30.4(8) 15_565 16_655 ?
C13 C12 C13 174.8(15) 15_565 2_665 ?
C17 C12 C13 144.5(10) 16_655 2_665 ?
C13 C12 C12 73.9(14) 15_565 16_655 ?
C17 C12 C12 104.0(7) 16_655 16_655 ?
C13 C12 C12 111.2(5) 2_665 16_655 ?
C13 C12 C12 163.8(14) 15_565 15_565 ?
C17 C12 C12 165.3(7) 16_655 15_565 ?
C13 C12 C12 21.2(5) 2_665 15_565 ?
C12 C12 C12 90.0 16_655 15_565 ?
C13 C12 C14 88.2(7) 15_565 2_665 ?
C17 C12 C14 58.0(8) 16_655 2_665 ?
C13 C12 C14 86.7(7) 2_665 2_665 ?
C12 C12 C14 161.9(8) 16_655 2_665 ?
C12 C12 C14 107.9(8) 15_565 2_665 ?
C13 C12 C13 78.1(10) 15_565 . ?
C17 C12 C13 108.3(5) 16_655 . ?
C13 C12 C13 106.9(5) 2_665 . ?
C12 C12 C13 4.3(4) 16_655 . ?
C12 C12 C13 85.7(4) 15_565 . ?
C14 C12 C13 166.2(5) 2_665 . ?
C13 C12 C17 165.5(10) 15_565 . ?
C17 C12 C17 135.3(5) 16_655 . ?
C13 C12 C17 9.6(5) 2_665 . ?
C12 C12 C17 120.6(4) 16_655 . ?
C12 C12 C17 30.6(4) 15_565 . ?
C14 C12 C17 77.3(5) 2_665 . ?
C13 C12 C17 116.3 . . ?
C13 C12 C16 102.7(7) 15_565 16_655 ?
C17 C12 C16 72.4(5) 16_655 16_655 ?
C13 C12 C16 72.2(7) 2_665 16_655 ?
C12 C12 C16 175.2(7) 16_655 16_655 ?
C12 C12 C16 93.4(6) 15_565 16_655 ?
C14 C12 C16 14.5(3) 2_665 16_655 ?
C13 C12 C16 176.9(3) . 16_655 ?
C17 C12 C16 62.9(3) . 16_655 ?
C13 C12 C12 118.9(14) 15_565 2_665 ?
C17 C12 C12 149.0(7) 16_655 2_665 ?
C13 C12 C12 66.2(5) 2_665 2_665 ?
C12 C12 C12 45.0 16_655 2_665 ?
C12 C12 C12 45.0 15_565 2_665 ?
C14 C12 C12 152.9(8) 2_665 2_665 ?
C13 C12 C12 40.7(4) . 2_665 ?
C17 C12 C12 75.6(4) . 2_665 ?
C16 C12 C12 138.4(6) 16_655 2_665 ?
C13 C12 C15 24.8(7) 15_565 2_665 ?
C17 C12 C15 6.4(4) 16_655 2_665 ?
C13 C12 C15 150.2(9) 2_665 2_665 ?
C12 C12 C15 98.6(7) 16_655 2_665 ?
C12 C12 C15 171.4(7) 15_565 2_665 ?
C14 C12 C15 63.5(4) 2_665 2_665 ?
C13 C12 C15 102.9(4) . 2_665 ?
C17 C12 C15 140.8(4) . 2_665 ?
C16 C12 C15 77.99(19) 16_655 2_665 ?
C12 C12 C15 143.6(7) 2_665 2_665 ?
C13 C12 C13 130.2(12) 15_565 16_655 ?
C17 C12 C13 160.2(7) 16_655 16_655 ?
C13 C12 C13 54.9(3) 2_665 16_655 ?
C12 C12 C13 56.3(3) 16_655 16_655 ?
C12 C12 C13 33.7(3) 15_565 16_655 ?
C14 C12 C13 141.6(6) 2_665 16_655 ?
C13 C12 C13 52.0(2) . 16_655 ?
C17 C12 C13 64.3(2) . 16_655 ?
C16 C12 C13 127.1(4) 16_655 16_655 ?
C12 C12 C13 11.3(3) 2_665 16_655 ?
C15 C12 C13 154.9(6) 2_665 16_655 ?
C12 C13 C17 125.1(13) 16_655 2_665 ?
C12 C13 C12 84.9(14) 16_655 2_665 ?
C17 C13 C12 149.2(16) 2_665 2_665 ?
C12 C13 C14 71.7(7) 16_655 15_565 ?
C17 C13 C14 53.6(12) 2_665 15_565 ?
C12 C13 C14 156.5(7) 2_665 15_565 ?
C12 C13 C15 147.7(9) 16_655 15_565 ?
C17 C13 C15 23.1(8) 2_665 15_565 ?
C12 C13 C15 127.3(8) 2_665 15_565 ?
C14 C13 C15 76.0(4) 15_565 15_565 ?
C12 C13 C13 3.8(11) 16_655 15_565 ?
C17 C13 C13 121.4(14) 2_665 15_565 ?
C12 C13 C13 88.6(4) 2_665 15_565 ?
C14 C13 C13 68.0(4) 15_565 15_565 ?
C15 C13 C13 144.1(5) 15_565 15_565 ?
C12 C13 C13 86.3(10) 16_655 16_655 ?
C17 C13 C13 147.9(14) 2_665 16_655 ?
C12 C13 C13 1.4(4) 2_665 16_655 ?
C14 C13 C13 157.9(4) 15_565 16_655 ?
C15 C13 C13 126.0(5) 15_565 16_655 ?
C13 C13 C13 90.0 15_565 16_655 ?
C12 C13 C14 132.9(10) 16_655 . ?
C17 C13 C14 101.8(11) 2_665 . ?
C12 C13 C14 48.0(5) 2_665 . ?
C14 C13 C14 155.4(3) 15_565 . ?
C15 C13 C14 79.4(3) 15_565 . ?
C13 C13 C14 136.5(3) 15_565 . ?
C13 C13 C14 46.6(3) 16_655 . ?
C12 C13 C12 11.9(10) 16_655 . ?
C17 C13 C12 136.8(11) 2_665 . ?
C12 C13 C12 73.0(5) 2_665 . ?
C14 C13 C12 83.6(3) 15_565 . ?
C15 C13 C12 159.6(3) 15_565 . ?
C13 C13 C12 15.5(3) 15_565 . ?
C13 C13 C12 74.4(3) 16_655 . ?
C14 C13 C12 121.0 . . ?
C12 C13 C16 152.2(11) 16_655 15_565 ?
C17 C13 C16 82.6(9) 2_665 15_565 ?
C12 C13 C16 67.3(7) 2_665 15_565 ?
C14 C13 C16 136.1(5) 15_565 15_565 ?
C15 C13 C16 60.0(3) 15_565 15_565 ?
C13 C13 C16 155.9(5) 15_565 15_565 ?
C13 C13 C16 65.9(5) 16_655 15_565 ?
C14 C13 C16 19.4(2) . 15_565 ?
C12 C13 C16 140.4(2) . 15_565 ?
C12 C13 Cl1 123.0(12) 16_655 16_655 ?
C17 C13 Cl1 2.9(8) 2_665 16_655 ?
C12 C13 Cl1 151.7(6) 2_665 16_655 ?
C14 C13 Cl1 51.3(5) 15_565 16_655 ?
C15 C13 Cl1 25.0(3) 15_565 16_655 ?
C13 C13 Cl1 119.2(5) 15_565 16_655 ?
C13 C13 Cl1 150.4(5) 16_655 16_655 ?
C14 C13 Cl1 104.1(2) . 16_655 ?
C12 C13 Cl1 134.7(2) . 16_655 ?
C16 C13 Cl1 84.8 15_565 16_655 ?
C12 C13 C16 63.6(7) 16_655 2_665 ?
C17 C13 C16 61.7(10) 2_665 2_665 ?
C12 C13 C16 148.3(9) 2_665 2_665 ?
C14 C13 C16 8.2(2) 15_565 2_665 ?
C15 C13 C16 84.2(2) 15_565 2_665 ?
C13 C13 C16 59.8(5) 15_565 2_665 ?
C13 C13 C16 149.7(5) 16_655 2_665 ?
C14 C13 C16 163.4(3) . 2_665 ?
C12 C13 C16 75.4(4) . 2_665 ?
C16 C13 C16 144.2(5) 15_565 2_665 ?
Cl1 C13 C16 59.4(5) 16_655 2_665 ?
C12 C13 H13A 107.6 16_655 . ?
C17 C13 H13A 18.7 2_665 . ?
C12 C13 H13A 167.5 2_665 . ?
C14 C13 H13A 36.0 15_565 . ?
C15 C13 H13A 40.1 15_565 . ?
C13 C13 H13A 104.0 15_565 . ?
C13 C13 H13A 166.1 16_655 . ?
C14 C13 H13A 119.5 . . ?
C12 C13 H13A 119.5 . . ?
C16 C13 H13A 100.1 15_565 . ?
Cl1 C13 H13A 16.0 16_655 . ?
C16 C13 H13A 44.2 2_665 . ?
C16 C14 C17 174.5(13) 15_565 15_565 ?
C16 C14 C12 133.1(9) 15_565 2_665 ?
C17 C14 C12 44.1(7) 15_565 2_665 ?
C16 C14 C13 153.0(7) 15_565 16_655 ?
C17 C14 C13 24.1(7) 15_565 16_655 ?
C12 C14 C13 20.0(2) 2_665 16_655 ?
C16 C14 Cl1 125.3(12) 15_565 2_665 ?
C17 C14 Cl1 57.19(10) 15_565 2_665 ?
C12 C14 Cl1 101.3(7) 2_665 2_665 ?
C13 C14 Cl1 81.3(7) 16_655 2_665 ?
C16 C14 C13 87.7(8) 15_565 . ?
C17 C14 C13 89.4(4) 15_565 . ?
C12 C14 C13 45.4(5) 2_665 . ?
C13 C14 C13 65.4(3) 16_655 . ?
Cl1 C14 C13 146.5(5) 2_665 . ?
C16 C14 C15 151.3(8) 15_565 . ?
C17 C14 C15 31.6(4) 15_565 . ?
C12 C14 C15 75.5(5) 2_665 . ?
C13 C14 C15 55.5(3) 16_655 . ?
Cl1 C14 C15 26.0(5) 2_665 . ?
C13 C14 C15 120.9 . . ?
C16 C14 C17 71.2(5) 15_565 2_665 ?
C17 C14 C17 106.1(7) 15_565 2_665 ?
C12 C14 C17 62.0(4) 2_665 2_665 ?
C13 C14 C17 82.0(2) 16_655 2_665 ?
Cl1 C14 C17 163.2(8) 2_665 2_665 ?
C13 C14 C17 16.7(3) . 2_665 ?
C15 C14 C17 137.5(3) . 2_665 ?
C16 C14 C15 42.6(6) 15_565 15_565 ?
C17 C14 C15 134.6(6) 15_565 15_565 ?
C12 C14 C15 90.6(4) 2_665 15_565 ?
C13 C14 C15 110.61(15) 16_655 15_565 ?
Cl1 C14 C15 167.7(7) 2_665 15_565 ?
C13 C14 C15 45.2(2) . 15_565 ?
C15 C14 C15 166.1(2) . 15_565 ?
C17 C14 C15 28.60(14) 2_665 15_565 ?
C16 C14 C12 97.1(6) 15_565 16_655 ?
C17 C14 C12 80.0(6) 15_565 16_655 ?
C12 C14 C12 35.9(5) 2_665 16_655 ?
C13 C14 C12 56.0(3) 16_655 16_655 ?
Cl1 C14 C12 137.1(7) 2_665 16_655 ?
C13 C14 C12 9.5(2) . 16_655 ?
C15 C14 C12 111.5(2) . 16_655 ?
C17 C14 C12 26.13(15) 2_665 16_655 ?
C15 C14 C12 54.64(13) 15_565 16_655 ?
C16 C14 C12 141.9(9) 15_565 15_565 ?
C17 C14 C12 35.1(3) 15_565 15_565 ?
C12 C14 C12 9.0(4) 2_665 15_565 ?
C13 C14 C12 11.2(4) 16_655 15_565 ?
Cl1 C14 C12 92.3(4) 2_665 15_565 ?
C13 C14 C12 54.29(17) . 15_565 ?
C15 C14 C12 66.63(18) . 15_565 ?
C17 C14 C12 70.9(5) 2_665 15_565 ?
C15 C14 C12 99.5(3) 15_565 15_565 ?
C12 C14 C12 44.8(4) 16_655 15_565 ?
C16 C14 Cl1 49.0(7) 15_565 16_655 ?
C17 C14 Cl1 128.4(6) 15_565 16_655 ?
C12 C14 Cl1 84.4(6) 2_665 16_655 ?
C13 C14 Cl1 104.4(4) 16_655 16_655 ?
Cl1 C14 Cl1 174.3(6) 2_665 16_655 ?
C13 C14 Cl1 39.07(16) . 16_655 ?
C15 C14 Cl1 159.69(16) . 16_655 ?
C17 C14 Cl1 22.4(3) 2_665 16_655 ?
C15 C14 Cl1 6.7(2) 15_565 16_655 ?
C12 C14 Cl1 48.50(17) 16_655 16_655 ?
C12 C14 Cl1 93.3(3) 15_565 16_655 ?
C16 C14 H14A 31.9 15_565 . ?
C17 C14 H14A 151.0 15_565 . ?
C12 C14 H14A 164.9 2_665 . ?
C13 C14 H14A 175.0 16_655 . ?
Cl1 C14 H14A 93.8 2_665 . ?
C13 C14 H14A 119.5 . . ?
C15 C14 H14A 119.5 . . ?
C17 C14 H14A 102.9 2_665 . ?
C15 C14 H14A 74.4 15_565 . ?
C12 C14 H14A 129.0 16_655 . ?
C12 C14 H14A 173.7 15_565 . ?
Cl1 C14 H14A 80.6 16_655 . ?
Cl1 C15 C17 88.7(11) 2_665 15_565 ?
Cl1 C15 C13 101.5(7) 2_665 16_655 ?
C17 C15 C13 12.9(5) 15_565 16_655 ?
Cl1 C15 C16 168.1(6) 2_665 . ?
C17 C15 C16 82.0(5) 15_565 . ?
C13 C15 C16 69.5(3) 16_655 . ?
Cl1 C15 C14 53.5(8) 2_665 . ?
C17 C15 C14 36.0(5) 15_565 . ?
C13 C15 C14 48.5(3) 16_655 . ?
C16 C15 C14 117.9 . . ?
Cl1 C15 C12 94.1(9) 2_665 2_665 ?
C17 C15 C12 5.9(4) 15_565 2_665 ?
C13 C15 C12 7.5(2) 16_655 2_665 ?
C16 C15 C12 77.0(4) . 2_665 ?
C14 C15 C12 41.0(4) . 2_665 ?
Cl1 C15 C14 155.5(8) 2_665 16_655 ?
C17 C15 C14 67.9(3) 15_565 16_655 ?
C13 C15 C14 55.4(2) 16_655 16_655 ?
C16 C15 C14 14.1(2) . 16_655 ?
C14 C15 C14 103.9(2) . 16_655 ?
C12 C15 C14 62.92(15) 2_665 16_655 ?
Cl1 C15 C16 46.3(8) 2_665 15_565 ?
C17 C15 C16 43.1(3) 15_565 15_565 ?
C13 C15 C16 55.66(17) 16_655 15_565 ?
C16 C15 C16 125.1(2) . 15_565 ?
C14 C15 C16 7.2(2) . 15_565 ?
C12 C15 C16 48.17(15) 2_665 15_565 ?
C14 C15 C16 111.04(8) 16_655 15_565 ?
Cl1 C15 C12 124.8(10) 2_665 15_565 ?
C17 C15 C12 36.2(3) 15_565 15_565 ?
C13 C15 C12 23.7(4) 16_655 15_565 ?
C16 C15 C12 45.82(18) . 15_565 ?
C14 C15 C12 72.11(18) . 15_565 ?
C12 C15 C12 31.2(4) 2_665 15_565 ?
C14 C15 C12 31.8(2) 16_655 15_565 ?
C16 C15 C12 79.3(2) 15_565 15_565 ?
Cl1 C15 H15A 68.2 2_665 . ?
C17 C15 H15A 156.9 15_565 . ?
C13 C15 H15A 169.5 16_655 . ?
C16 C15 H15A 121.0 . . ?
C14 C15 H15A 121.0 . . ?
C12 C15 H15A 162.0 2_665 . ?
C14 C15 H15A 135.1 16_655 . ?
C16 C15 H15A 113.9 15_565 . ?
C12 C15 H15A 166.8 15_565 . ?
C14 C16 C15 123.3(8) 16_655 . ?
C14 C16 C17 3.5(9) 16_655 . ?
C15 C16 C17 121.6 . . ?
C14 C16 C12 32.4(7) 16_655 15_565 ?
C15 C16 C12 91.0(3) . 15_565 ?
C17 C16 C12 30.6(3) . 15_565 ?
C14 C16 C13 72.9(8) 16_655 16_655 ?
C15 C16 C13 50.5(2) . 16_655 ?
C17 C16 C13 71.0(2) . 16_655 ?
C12 C16 C13 40.5(5) 15_565 16_655 ?
C14 C16 C17 90.6(5) 16_655 15_565 ?
C15 C16 C17 32.7(3) . 15_565 ?
C17 C16 C17 88.9(3) . 15_565 ?
C12 C16 C17 58.3(2) 15_565 15_565 ?
C13 C16 C17 17.9(3) 16_655 15_565 ?
C14 C16 Cl1 39.3(9) 16_655 15_565 ?
C15 C16 Cl1 162.5(2) . 15_565 ?
C17 C16 Cl1 40.9(2) . 15_565 ?
C12 C16 Cl1 71.5(3) 15_565 15_565 ?
C13 C16 Cl1 112.0(5) 16_655 15_565 ?
C17 C16 Cl1 129.8(4) 15_565 15_565 ?
C14 C16 C13 18.7(5) 16_655 2_665 ?
C15 C16 C13 104.7(4) . 2_665 ?
C17 C16 C13 16.9(3) . 2_665 ?
C12 C16 C13 13.73(18) 15_565 2_665 ?
C13 C16 C13 54.2(5) 16_655 2_665 ?
C17 C16 C13 72.03(16) 15_565 2_665 ?
Cl1 C16 C13 57.8(5) 15_565 2_665 ?
C14 C16 C12 67.3(5) 16_655 2_665 ?
C15 C16 C12 56.1(3) . 2_665 ?
C17 C16 C12 65.5(3) . 2_665 ?
C12 C16 C12 34.9(3) 15_565 2_665 ?
C13 C16 C12 5.6(2) 16_655 2_665 ?
C17 C16 C12 23.48(11) 15_565 2_665 ?
Cl1 C16 C12 106.4(5) 15_565 2_665 ?
C13 C16 C12 48.6(3) 2_665 2_665 ?
C14 C16 C15 21.5(6) 16_655 16_655 ?
C15 C16 C15 144.8(2) . 16_655 ?
C17 C16 C15 23.4(2) . 16_655 ?
C12 C16 C15 53.85(15) 15_565 16_655 ?
C13 C16 C15 94.3(3) 16_655 16_655 ?
C17 C16 C15 112.11(10) 15_565 16_655 ?
Cl1 C16 C15 17.8(4) 15_565 16_655 ?
C13 C16 C15 40.12(15) 2_665 16_655 ?
C12 C16 C15 88.76(19) 2_665 16_655 ?
C14 C16 Cl1 120.4(8) 16_655 2_665 ?
C15 C16 Cl1 3.79(19) . 2_665 ?
C17 C16 Cl1 118.7(3) . 2_665 ?
C12 C16 Cl1 88.1(5) 15_565 2_665 ?
C13 C16 Cl1 47.8 16_655 2_665 ?
C17 C16 Cl1 29.9(3) 15_565 2_665 ?
Cl1 C16 Cl1 159.6(5) 15_565 2_665 ?
C13 C16 Cl1 101.8(5) 2_665 2_665 ?
C12 C16 Cl1 53.3(3) 2_665 2_665 ?
C15 C16 Cl1 141.8(3) 16_655 2_665 ?
C14 C16 H16A 117.3 16_655 . ?
C15 C16 H16A 119.2 . . ?
C17 C16 H16A 119.2 . . ?
C12 C16 H16A 149.8 15_565 . ?
C13 C16 H16A 169.7 16_655 . ?
C17 C16 H16A 151.8 15_565 . ?
Cl1 C16 H16A 78.3 15_565 . ?
C13 C16 H16A 136.0 2_665 . ?
C12 C16 H16A 175.3 2_665 . ?
C15 C16 H16A 95.9 16_655 . ?
Cl1 C16 H16A 122.0 2_665 . ?
C13 C17 C12 24.5(7) 2_665 15_565 ?
C13 C17 C15 144.0(12) 2_665 16_655 ?
C12 C17 C15 167.6(8) 15_565 16_655 ?
C13 C17 C14 102.3(15) 2_665 16_655 ?
C12 C17 C14 77.9(9) 15_565 16_655 ?
C15 C17 C14 112.4(7) 16_655 16_655 ?
C13 C17 Cl1 175.8(12) 2_665 15_565 ?
C12 C17 Cl1 152.2(9) 15_565 15_565 ?
C15 C17 Cl1 38.7(8) 16_655 15_565 ?
C14 C17 Cl1 74.33(11) 16_655 15_565 ?
C13 C17 C16 101.4(11) 2_665 . ?
C12 C17 C16 77.0(5) 15_565 . ?
C15 C17 C16 113.5(5) 16_655 . ?
C14 C17 C16 1.9(5) 16_655 . ?
Cl1 C17 C16 75.3(4) 15_565 . ?
C13 C17 C12 21.3(11) 2_665 . ?
C12 C17 C12 45.4(5) 15_565 . ?
C15 C17 C12 124.1(5) 16_655 . ?
C14 C17 C12 123.3(4) 16_655 . ?
Cl1 C17 C12 162.4(4) 15_565 . ?
C16 C17 C12 122.3 . . ?
C13 C17 C16 79.5(9) 2_665 16_655 ?
C12 C17 C16 104.0(3) 15_565 16_655 ?
C15 C17 C16 65.3(4) 16_655 16_655 ?
C14 C17 C16 176.0(7) 16_655 16_655 ?
Cl1 C17 C16 103.7(6) 15_565 16_655 ?
C16 C17 C16 177.9(3) . 16_655 ?
C12 C17 C16 58.8(3) . 16_655 ?
C13 C17 C14 61.5(10) 2_665 2_665 ?
C12 C17 C14 86.0(3) 15_565 2_665 ?
C15 C17 C14 83.5(3) 16_655 2_665 ?
C14 C17 C14 163.8(7) 16_655 2_665 ?
Cl1 C17 C14 121.8(7) 15_565 2_665 ?
C16 C17 C14 162.9(3) . 2_665 ?
C12 C17 C14 40.7(3) . 2_665 ?
C16 C17 C14 18.18(16) 16_655 2_665 ?
C13 C17 C13 45.0(12) 2_665 16_655 ?
C12 C17 C13 20.5(6) 15_565 16_655 ?
C15 C17 C13 169.3(7) 16_655 16_655 ?
C14 C17 C13 57.6(3) 16_655 16_655 ?
Cl1 C17 C13 131.8(2) 15_565 16_655 ?
C16 C17 C13 56.6(2) . 16_655 ?
C12 C17 C13 65.7(2) . 16_655 ?
C16 C17 C13 124.5(4) 16_655 16_655 ?
C14 C17 C13 106.3(6) 2_665 16_655 ?
C13 C17 C12 32.9(9) 2_665 2_665 ?
C12 C17 C12 8.6(4) 15_565 2_665 ?
C15 C17 C12 175.3(6) 16_655 2_665 ?
C14 C17 C12 69.7(6) 16_655 2_665 ?
Cl1 C17 C12 144.0(5) 15_565 2_665 ?
C16 C17 C12 68.7(3) . 2_665 ?
C12 C17 C12 53.5(3) . 2_665 ?
C16 C17 C12 112.3(3) 16_655 2_665 ?
C14 C17 C12 94.2(5) 2_665 2_665 ?
C13 C17 C12 12.1(3) 16_655 2_665 ?
C13 C17 C13 24.3(10) 2_665 15_565 ?
C12 C17 C13 48.4(4) 15_565 15_565 ?
C15 C17 C13 121.1(3) 16_655 15_565 ?
C14 C17 C13 126.3(6) 16_655 15_565 ?
Cl1 C17 C13 159.4(6) 15_565 15_565 ?
C16 C17 C13 125.3(2) . 15_565 ?
C12 C17 C13 3.0(2) . 15_565 ?
C16 C17 C13 55.81(13) 16_655 15_565 ?
C14 C17 C13 37.65(14) 2_665 15_565 ?
C13 C17 C13 68.7(4) 16_655 15_565 ?
C12 C17 C13 56.6(4) 2_665 15_565 ?
C13 C17 H17A 139.5 2_665 . ?
C12 C17 H17A 164.0 15_565 . ?
C15 C17 H17A 6.5 16_655 . ?
C14 C17 H17A 117.9 16_655 . ?
Cl1 C17 H17A 43.6 15_565 . ?
C16 C17 H17A 118.9 . . ?
C12 C17 H17A 118.9 . . ?
C16 C17 H17A 60.1 16_655 . ?
C14 C17 H17A 78.2 2_665 . ?
C13 C17 H17A 175.4 16_655 . ?
C12 C17 H17A 172.4 2_665 . ?
C13 C17 H17A 115.8 15_565 . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.30
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.080
_database_code_depnum_ccdc_archive 'CCDC 1013049'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_i2

_audit_creation_method           SHELXL-97

_loop_publ_author_name           'E.I. Zhilyaeva'
_pub2_author_name                'G.V. Shilov'
_pub3_author_name                'S.A. Torunova'
_pub4_author_name                A.M.Flakina
_pub5_author_name                'R.B. Lyubovskii'
_pub6_author_name                'S.I. Pesotskii'
_pub7_author_name                S.M.Aldoshin
_pub8_author_name                'R.N. Lyubovskaya'

_Compound                        name
_chemical_name_systematic        or
_chemical_name_common            
;
bis(ethylenedithio)tetrathiafulvalenium_tetrabromomanganate
(II)_chlorobenzene_(4/1/1)
;

_exptl_crystal_preparation       chlorobenzene
_chemical_formula_moiety         (C_10H_8S_8)_4(MnBr_4)(C_6H_5Cl)
_chemical_formula_sum            'C46 H37 Br4 Cl Mn S32'
_chemical_formula_weight         2025.71

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'
Mn Mn 0.3368 0.7283 '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           monoclinic
_symmetry_space_group_name_H-M   I2/a

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

_cell_length_a                   9.5178(9)
_cell_length_b                   74.375(5)
_cell_length_c                   9.7697(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.326(10)
_cell_angle_gamma                90.00
_cell_volume                     6915.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    220(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4028
_exptl_absorpt_coefficient_mu    3.544
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           .

_diffrn_ambient_temperature      220(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            23949
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_sigmaI/netI    0.0767
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -92
_diffrn_reflns_limit_k_max       91
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.83
_diffrn_reflns_theta_max         26.30
_reflns_number_total             6919
_reflns_number_gt                4193
_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 F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.1886P)²+28.6234P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6919
_refine_ls_number_parameters     432
_refine_ls_number_restraints     134
_refine_ls_R_factor_all          0.1534
_refine_ls_R_factor_gt           0.1108
_refine_ls_wR_factor_ref         0.3274
_refine_ls_wR_factor_gt          0.2760
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.056
_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
Mn1 Mn 0.7500 0.12504(3) 0.0000 0.0607(7) Uani 1 2 d S . .
Br1 Br 0.96248(16) 0.144792(19) 0.0258(2) 0.0895(6) Uani 1 1 d . . .
Br2 Br 0.7275(2) 0.105308(19) 0.20774(18) 0.0881(6) Uani 1 1 d . . .
S1 S 1.3692(3) 0.22816(3) 0.1556(3) 0.0461(7) Uani 1 1 d . . .
S2 S 1.3884(3) 0.18875(4) 0.1388(3) 0.0507(7) Uani 1 1 d . . .
S3 S 1.1005(3) 0.18921(4) 0.3602(3) 0.0551(7) Uani 1 1 d . . .
S4 S 1.1302(3) 0.22845(3) 0.3476(3) 0.0475(7) Uani 1 1 d . . .
S5 S 1.6160(3) 0.33224(4) -0.1233(4) 0.0601(8) Uani 1 1 d . . .
S6 S 1.6314(3) 0.29273(3) -0.0984(3) 0.0502(7) Uani 1 1 d . . .
S7 S 1.6282(3) 0.24931(3) -0.0946(3) 0.0494(7) Uani 1 1 d . . .
S8 S 1.6049(3) 0.21004(4) -0.1104(3) 0.0536(8) Uani 1 1 d . . .
C1 C 1.2501(12) 0.24095(13) 0.2504(11) 0.050(3) Uani 1 1 d . . .
C2 C 1.3013(11) 0.20735(13) 0.2075(11) 0.042(2) Uani 1 1 d . . .
C3 C 1.2701(15) 0.17065(15) 0.1859(16) 0.074(4) Uani 1 1 d . . .
H3A H 1.1898 0.1709 0.1244 0.089 Uiso 1 1 calc R . .
H3B H 1.3181 0.1593 0.1724 0.089 Uiso 1 1 calc R . .
C4 C 1.2214(18) 0.17134(17) 0.3207(16) 0.086(5) Uani 1 1 d . . .
H4A H 1.3020 0.1724 0.3813 0.103 Uiso 1 1 calc R . .
H4B H 1.1760 0.1600 0.3412 0.103 Uiso 1 1 calc R . .
C5 C 1.1938(11) 0.20753(12) 0.2923(11) 0.041(2) Uani 1 1 d . . .
C6 C 1.7348(16) 0.34985(16) -0.0753(17) 0.084(5) Uani 1 1 d . . .
H6A H 1.8221 0.3484 -0.1248 0.100 Uiso 1 1 calc R . .
H6B H 1.6946 0.3613 -0.1011 0.100 Uiso 1 1 calc R . .
C7 C 1.6975(11) 0.31378(13) -0.0469(12) 0.051(3) Uani 1 1 d . . .
C8 C 1.7500 0.2801(2) 0.0000 0.051(4) Uani 1 2 d S . .
C9 C 1.7500 0.26193(18) 0.0000 0.047(3) Uani 1 2 d S . .
C10 C 1.6961(10) 0.22839(12) -0.0426(10) 0.041(2) Uani 1 1 d . . .
C11 C 1.7215(11) 0.19165(15) -0.0712(12) 0.052(3) Uani 1 1 d . . .
H11A H 1.6716 0.1805 -0.0865 0.063 Uiso 1 1 calc R . .
H11B H 1.7996 0.1920 -0.1345 0.063 Uiso 1 1 calc R . .
S9 S 0.9085(4) 0.02189(4) -0.6206(3) 0.0620(9) Uani 1 1 d . . .
S10 S 0.8905(4) 0.06127(4) -0.6404(3) 0.0646(9) Uani 1 1 d D . .
S11 S 1.1070(4) 0.06085(4) -0.3489(3) 0.0707(10) Uani 1 1 d D . .
S12 S 1.0941(4) 0.02157(4) -0.3792(3) 0.0649(10) Uani 1 1 d . . .
S13 S 0.6304(4) -0.08219(4) -0.8633(4) 0.0795(11) Uani 1 1 d . . .
S14 S 0.6566(4) -0.04269(4) -0.8804(4) 0.0743(11) Uani 1 1 d U . .
S15 S 0.6584(4) 0.00077(4) -0.8794(4) 0.0730(11) Uani 1 1 d U . .
S16 S 0.6403(4) 0.04003(4) -0.8560(4) 0.0695(10) Uani 1 1 d . . .
C12 C 1.0011(13) 0.00922(13) -0.5017(11) 0.050(3) Uani 1 1 d U . .
C13 C 0.9591(14) 0.04266(14) -0.5548(12) 0.057(3) Uani 1 1 d . A .
C14 C 0.9244(17) 0.0791(2) -0.5205(16) 0.045(4) Uani 0.605(14) 1 d PDU A 1
H14A H 0.9068 0.0906 -0.5642 0.054 Uiso 0.605(14) 1 calc PR A 1
H14B H 0.8612 0.0780 -0.4434 0.054 Uiso 0.605(14) 1 calc PR A 1
C15 C 1.0778(18) 0.0785(2) -0.4686(17) 0.054(5) Uani 0.605(14) 1 d PD A 1
H15A H 1.1010 0.0899 -0.4259 0.065 Uiso 0.605(14) 1 calc PR A 1
H15B H 1.1399 0.0768 -0.5460 0.065 Uiso 0.605(14) 1 calc PR A 1
C14' C 0.995(2) 0.0793(3) -0.572(2) 0.045(4) Uani 0.395(14) 1 d PDU A 2
H14C H 1.0891 0.0786 -0.6090 0.054 Uiso 0.395(14) 1 calc PR A 2
H14D H 0.9545 0.0907 -0.5996 0.054 Uiso 0.395(14) 1 calc PR A 2
C15' C 1.002(2) 0.0784(3) -0.418(2) 0.054(5) Uani 0.395(14) 1 d PD A 2
H15C H 0.9077 0.0771 -0.3829 0.065 Uiso 0.395(14) 1 calc PR A 2
H15D H 1.0389 0.0898 -0.3841 0.065 Uiso 0.395(14) 1 calc PR A 2
C16 C 1.0406(13) 0.04215(13) -0.4410(11) 0.052(3) Uani 1 1 d . A .
C17 C 0.6714(18) -0.09936(18) -0.9841(17) 0.088(5) Uani 1 1 d . . .
H17A H 0.6447 -0.1110 -0.9474 0.105 Uiso 1 1 calc R . .
H17B H 0.6183 -0.0974 -1.0678 0.105 Uiso 1 1 calc R . .
C18 C 0.7046(11) -0.06405(15) -0.9484(12) 0.058(3) Uani 1 1 d U . .
C19 C 0.7500 -0.0302(2) -1.0000 0.061(4) Uani 1 2 d SU . .
C20 C 0.7500 -0.0114(2) -1.0000 0.068(5) Uani 1 2 d S . .
C21 C 0.7087(12) 0.02167(15) -0.9478(13) 0.055(3) Uani 1 1 d U . .
C22 C 0.6775(12) 0.05797(16) -0.9718(12) 0.058(3) Uani 1 1 d . . .
H22A H 0.6112 0.0574 -1.0475 0.070 Uiso 1 1 calc R . .
H22B H 0.6620 0.0693 -0.9249 0.070 Uiso 1 1 calc R . .
Cl1 Cl 1.1115(12) 0.1261(2) 0.7111(12) 0.071(3) Uiso 0.27 1 d PD . 3
C23 C 1.217(2) 0.1253(4) 0.5725(19) 0.071(3) Uiso 0.27 1 d PD . 3
C24 C 1.360(2) 0.1240(6) 0.591(2) 0.071(3) Uiso 0.27 1 d PD . 3
H24A H 1.397(4) 0.1236(13) 0.684(3) 0.085 Uiso 0.27 1 d PD B 3
C25 C 1.452(2) 0.1233(7) 0.483(3) 0.071(3) Uiso 0.27 1 d PD . 3
H25A H 1.551(2) 0.1223(13) 0.500(4) 0.085 Uiso 0.27 1 d PD C 3
C26 C 1.403(3) 0.1246(7) 0.351(2) 0.071(3) Uiso 0.27 1 d PD . 3
H26A H 1.465(4) 0.1235(12) 0.274(3) 0.085 Uiso 0.27 1 d PD D 3
C27 C 1.258(3) 0.1254(8) 0.3295(19) 0.071(3) Uiso 0.27 1 d PD . 3
H27A H 1.222(4) 0.1257(16) 0.238(2) 0.085 Uiso 0.27 1 d PD E 3
C28 C 1.168(3) 0.1256(8) 0.4397(19) 0.071(3) Uiso 0.27 1 d PD . 3
H28A H 1.069(3) 0.1266(14) 0.423(4) 0.085 Uiso 0.27 1 d PD F 3
Cl2 Cl 1.0449(15) 0.1239(2) 0.3647(15) 0.074(3) Uiso 0.23 1 d PD . 4
C29 C 1.180(2) 0.1245(4) 0.479(2) 0.074(3) Uiso 0.23 1 d PD . 4
C30 C 1.319(2) 0.1241(7) 0.442(3) 0.074(3) Uiso 0.23 1 d PD . 4
H30A H 1.344(4) 0.1237(14) 0.347(3) 0.089 Uiso 0.23 1 d PD G 4
C31 C 1.425(2) 0.1242(8) 0.540(3) 0.074(3) Uiso 0.23 1 d PD . 4
H31A H 1.521(2) 0.1238(14) 0.512(5) 0.089 Uiso 0.23 1 d PD H 4
C32 C 1.392(3) 0.1244(8) 0.678(3) 0.074(3) Uiso 0.23 1 d PD . 4
H32A H 1.466(4) 0.1249(13) 0.745(4) 0.089 Uiso 0.23 1 d PD I 4
C33 C 1.254(3) 0.1255(10) 0.716(2) 0.074(3) Uiso 0.23 1 d PD . 4
H33A H 1.229(5) 0.1258(17) 0.811(2) 0.089 Uiso 0.23 1 d PD J 4
C34 C 1.150(3) 0.1252(9) 0.617(2) 0.074(3) Uiso 0.23 1 d PD . 4
H34A H 1.053(3) 0.1254(15) 0.645(4) 0.089 Uiso 0.23 1 d PD K 4


_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
Mn1 Br1 2.511(2) 2_655 ?
Mn1 Br1 2.511(2) . ?
Mn1 Br2 2.514(2) 2_655 ?
Mn1 Br2 2.514(2) . ?
S1 C1 1.749(12) . ?
S1 C2 1.754(10) . ?
S2 C2 1.749(11) . ?
S2 C3 1.816(12) . ?
S3 C5 1.759(10) . ?
S3 C4 1.801(14) . ?
S4 C1 1.755(12) . ?
S4 C5 1.756(10) . ?
S5 C7 1.743(11) . ?
S5 C6 1.791(14) . ?
S6 C8 1.750(9) . ?
S6 C7 1.759(10) . ?
S7 C9 1.752(8) . ?
S7 C10 1.758(10) . ?
S8 C10 1.746(10) . ?
S8 C11 1.801(11) . ?
C1 C1 1.35(2) 7_755 ?
C2 C5 1.319(15) . ?
C3 C4 1.400(19) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C6 C6 1.50(3) 2_855 ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C7 1.35(2) 2_855 ?
C8 C9 1.35(2) . ?
C8 S6 1.750(9) 2_855 ?
C9 S7 1.752(8) 2_855 ?
C10 C10 1.32(2) 2_855 ?
C11 C11 1.49(2) 2_855 ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
S9 C12 1.733(11) . ?
S9 C13 1.740(11) . ?
S10 C13 1.743(11) . ?
S10 C14' 1.795(11) . ?
S10 C14 1.797(11) . ?
S11 C16 1.771(10) . ?
S11 C15' 1.772(12) . ?
S11 C15 1.776(11) . ?
S12 C16 1.722(10) . ?
S12 C12 1.746(12) . ?
S13 C18 1.737(12) . ?
S13 C17 1.784(14) . ?
S14 C19 1.743(10) . ?
S14 C18 1.783(12) . ?
S15 C20 1.728(10) . ?
S15 C21 1.759(11) . ?
S16 C21 1.761(12) . ?
S16 C22 1.785(12) . ?
C12 C12 1.37(2) 5_754 ?
C13 C16 1.353(16) . ?
C14 C15 1.543(16) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C14' C15' 1.510(18) . ?
C14' H14C 0.9700 . ?
C14' H14D 0.9700 . ?
C15' H15C 0.9700 . ?
C15' H15D 0.9700 . ?
C17 C17 1.53(3) 2_653 ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C18 1.33(2) 2_653 ?
C19 C20 1.39(2) . ?
C19 S14 1.743(10) 2_653 ?
C20 S15 1.728(10) 2_653 ?
C21 C21 1.29(2) 2_653 ?
C22 C22 1.49(2) 2_653 ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
Cl1 C26 0.63(3) 2_756 ?
Cl1 C27 1.30(3) 2_756 ?
Cl1 C23 1.691(15) . ?
Cl1 C25 2.00(3) 2_756 ?
Cl1 H33A 1.48(4) . ?
Cl1 H34A 0.86(4) . ?
C23 C27 0.98(3) 2_756 ?
C23 C28 1.10(4) 2_756 ?
C23 C28 1.376(15) . ?
C23 C24 1.381(16) . ?
C23 C26 1.37(3) 2_756 ?
C23 C23 1.55(3) 2_756 ?
C23 C25 1.70(4) 2_756 ?
C23 C24 1.76(4) 2_756 ?
C24 C28 0.43(4) 2_756 ?
C24 C25 1.377(14) . ?
C24 C27 1.38(3) 2_756 ?
C24 C23 1.76(4) 2_756 ?
C24 H24A 0.964(10) . ?
C25 C26 1.371(14) . ?
C25 C28 1.39(4) 2_756 ?
C25 C23 1.70(4) 2_756 ?
C25 Cl1 2.00(3) 2_756 ?
C25 H25A 0.963(10) . ?
C25 H31A 0.72(4) . ?
C26 Cl1 0.63(3) 2_756 ?
C26 C27 1.388(14) . ?
C26 C23 1.37(3) 2_756 ?
C26 H26A 0.960(10) . ?
C26 H30A 0.56(5) . ?
C27 C23 0.98(3) 2_756 ?
C27 Cl1 1.30(3) 2_756 ?
C27 C28 1.379(14) . ?
C27 C24 1.38(3) 2_756 ?
C27 H27A 0.960(10) . ?
C27 H30A 0.84(5) . ?
C28 C24 0.43(4) 2_756 ?
C28 C23 1.10(4) 2_756 ?
C28 C25 1.39(4) 2_756 ?
C28 C28 1.94(5) 2_756 ?
C28 H28A 0.965(10) . ?
Cl2 C32 0.73(4) 2_756 ?
Cl2 C31 0.97(3) 2_756 ?
Cl2 C29 1.694(15) . ?
Cl2 C33 2.08(3) 2_756 ?
Cl2 H28A 0.64(5) . ?
C29 C30 0.77(4) 2_756 ?
C29 C31 1.01(4) 2_756 ?
C29 C30 1.376(16) . ?
C29 C34 1.386(16) . ?
C29 C29 1.40(4) 2_756 ?
C29 C32 1.67(4) 2_756 ?
C29 C34 1.88(5) 2_756 ?
C29 C33 2.01(4) 2_756 ?
C29 H28A 1.19(3) . ?
C30 C34 0.66(4) 2_756 ?
C30 C29 0.77(4) 2_756 ?
C30 C31 1.385(14) . ?
C30 C33 1.69(4) 2_756 ?
C30 C30 1.74(5) 2_756 ?
C30 H30A 0.963(10) . ?
C31 C29 1.01(4) 2_756 ?
C31 Cl2 0.97(3) 2_756 ?
C31 C32 1.383(14) . ?
C31 C34 1.69(4) 2_756 ?
C31 H24A 1.43(4) . ?
C31 H25A 1.27(3) . ?
C31 H31A 0.960(10) . ?
C32 Cl2 0.73(4) 2_756 ?
C32 C33 1.377(15) . ?
C32 C29 1.67(4) 2_756 ?
C32 H24A 0.10(9) . ?
C32 H32A 0.959(10) . ?
C33 C34 1.372(14) . ?
C33 C30 1.69(4) 2_756 ?
C33 C29 2.01(4) 2_756 ?
C33 Cl2 2.08(3) 2_756 ?
C33 H24A 1.41(5) . ?
C33 H33A 0.962(10) . ?
C34 C30 0.66(4) 2_756 ?
C34 C31 1.69(4) 2_756 ?
C34 C29 1.88(5) 2_756 ?
C34 H34A 0.965(10) . ?

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 Mn1 Br1 108.38(11) 2_655 . ?
Br1 Mn1 Br2 109.43(6) 2_655 2_655 ?
Br1 Mn1 Br2 110.49(7) . 2_655 ?
Br1 Mn1 Br2 110.49(7) 2_655 . ?
Br1 Mn1 Br2 109.43(6) . . ?
Br2 Mn1 Br2 108.61(12) 2_655 . ?
C1 S1 C2 94.9(5) . . ?
C2 S2 C3 101.1(6) . . ?
C5 S3 C4 99.6(6) . . ?
C1 S4 C5 94.4(5) . . ?
C7 S5 C6 100.7(6) . . ?
C8 S6 C7 95.2(6) . . ?
C9 S7 C10 94.6(5) . . ?
C10 S8 C11 102.0(5) . . ?
C1 C1 S4 122.2(13) 7_755 . ?
C1 C1 S1 122.8(13) 7_755 . ?
S4 C1 S1 115.1(6) . . ?
C5 C2 S2 128.3(7) . . ?
C5 C2 S1 117.5(8) . . ?
S2 C2 S1 114.2(6) . . ?
C4 C3 S2 114.9(10) . . ?
C4 C3 H3A 108.6 . . ?
S2 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
S2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.5 . . ?
C3 C4 S3 116.4(11) . . ?
C3 C4 H4A 108.2 . . ?
S3 C4 H4A 108.2 . . ?
C3 C4 H4B 108.2 . . ?
S3 C4 H4B 108.2 . . ?
H4A C4 H4B 107.4 . . ?
C2 C5 S4 118.2(7) . . ?
C2 C5 S3 128.6(8) . . ?
S4 C5 S3 113.2(6) . . ?
C6 C6 S5 112.0(11) 2_855 . ?
C6 C6 H6A 109.2 2_855 . ?
S5 C6 H6A 109.2 . . ?
C6 C6 H6B 109.2 2_855 . ?
S5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C7 C7 S5 128.0(4) 2_855 . ?
C7 C7 S6 117.1(4) 2_855 . ?
S5 C7 S6 114.9(6) . . ?
C9 C8 S6 122.4(5) . . ?
C9 C8 S6 122.4(5) . 2_855 ?
S6 C8 S6 115.2(9) . 2_855 ?
C8 C9 S7 122.4(4) . 2_855 ?
C8 C9 S7 122.4(4) . . ?
S7 C9 S7 115.2(8) 2_855 . ?
C10 C10 S8 128.6(3) 2_855 . ?
C10 C10 S7 117.8(3) 2_855 . ?
S8 C10 S7 113.6(6) . . ?
C11 C11 S8 114.8(7) 2_855 . ?
C11 C11 H11A 108.6 2_855 . ?
S8 C11 H11A 108.6 . . ?
C11 C11 H11B 108.6 2_855 . ?
S8 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C12 S9 C13 95.5(5) . . ?
C13 S10 C14' 102.0(9) . . ?
C13 S10 C14 102.0(7) . . ?
C14' S10 C14 27.1(5) . . ?
C16 S11 C15' 100.9(9) . . ?
C16 S11 C15 101.0(7) . . ?
C15' S11 C15 28.6(6) . . ?
C16 S12 C12 94.6(5) . . ?
C18 S13 C17 98.5(7) . . ?
C19 S14 C18 95.4(7) . . ?
C20 S15 C21 93.8(6) . . ?
C21 S16 C22 100.5(6) . . ?
C12 C12 S9 123.5(12) 5_754 . ?
C12 C12 S12 121.1(12) 5_754 . ?
S9 C12 S12 115.3(6) . . ?
C16 C13 S10 128.9(8) . . ?
C16 C13 S9 115.8(8) . . ?
S10 C13 S9 115.2(7) . . ?
C15 C14 S10 111.0(11) . . ?
C15 C14 H14A 109.4 . . ?
S10 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
S10 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C14 C15 S11 112.5(11) . . ?
C14 C15 H15A 109.1 . . ?
S11 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
S11 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C15' C14' S10 111.3(15) . . ?
C15' C14' H14C 109.4 . . ?
S10 C14' H14C 109.4 . . ?
C15' C14' H14D 109.4 . . ?
S10 C14' H14D 109.4 . . ?
H14C C14' H14D 108.0 . . ?
C14' C15' S11 115.7(15) . . ?
C14' C15' H15C 108.4 . . ?
S11 C15' H15C 108.4 . . ?
C14' C15' H15D 108.4 . . ?
S11 C15' H15D 108.4 . . ?
H15C C15' H15D 107.4 . . ?
C13 C16 S12 118.7(8) . . ?
C13 C16 S11 126.6(8) . . ?
S12 C16 S11 114.6(6) . . ?
C17 C17 S13 110.6(11) 2_653 . ?
C17 C17 H17A 109.5 2_653 . ?
S13 C17 H17A 109.5 . . ?
C17 C17 H17B 109.5 2_653 . ?
S13 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C18 C18 S13 129.1(4) 2_653 . ?
C18 C18 S14 116.8(4) 2_653 . ?
S13 C18 S14 114.1(7) . . ?
C20 C19 S14 122.3(5) . 2_653 ?
C20 C19 S14 122.3(5) . . ?
S14 C19 S14 115.3(10) 2_653 . ?
C19 C20 S15 121.7(5) . 2_653 ?
C19 C20 S15 121.7(5) . . ?
S15 C20 S15 116.5(10) 2_653 . ?
C21 C21 S16 129.1(4) 2_653 . ?
C21 C21 S15 117.9(4) 2_653 . ?
S16 C21 S15 112.9(7) . . ?
C22 C22 S16 114.9(7) 2_653 . ?
C22 C22 H22A 108.5 2_653 . ?
S16 C22 H22A 108.5 . . ?
C22 C22 H22B 108.5 2_653 . ?
S16 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C26 Cl1 C27 84(3) 2_756 2_756 ?
C26 Cl1 C23 49(3) 2_756 . ?
C27 Cl1 C23 35.5(14) 2_756 . ?
C26 Cl1 C25 7(4) 2_756 2_756 ?
C27 Cl1 C25 89.4(13) 2_756 2_756 ?
C23 Cl1 C25 54.1(12) . 2_756 ?
C26 Cl1 H33A 142(4) 2_756 . ?
C27 Cl1 H33A 58.9(18) 2_756 . ?
C23 Cl1 H33A 94.4(17) . . ?
C25 Cl1 H33A 148(2) 2_756 . ?
C26 Cl1 H34A 29(4) 2_756 . ?
C27 Cl1 H34A 113(2) 2_756 . ?
C23 Cl1 H34A 77(2) . . ?
C25 Cl1 H34A 23(2) 2_756 . ?
H33A Cl1 H34A 170(6) . . ?
C27 C23 C28 83(3) 2_756 2_756 ?
C27 C23 C28 174(3) 2_756 . ?
C28 C23 C28 103(2) 2_756 . ?
C27 C23 C24 69(2) 2_756 . ?
C28 C23 C24 15(2) 2_756 . ?
C28 C23 C24 117.0(14) . . ?
C27 C23 C26 70.3(19) 2_756 2_756 ?
C28 C23 C26 153(3) 2_756 2_756 ?
C28 C23 C26 103.9(18) . 2_756 ?
C24 C23 C26 138.7(18) . 2_756 ?
C27 C23 C23 142(3) 2_756 2_756 ?
C28 C23 C23 59.6(15) 2_756 2_756 ?
C28 C23 C23 43.5(16) . 2_756 ?
C24 C23 C23 73.5(18) . 2_756 ?
C26 C23 C23 147(3) 2_756 2_756 ?
C27 C23 Cl1 50(2) 2_756 . ?
C28 C23 Cl1 133(2) 2_756 . ?
C28 C23 Cl1 123.9(14) . . ?
C24 C23 Cl1 119.1(13) . . ?
C26 C23 Cl1 20.5(13) 2_756 . ?
C23 C23 Cl1 167(2) 2_756 . ?
C27 C23 C25 122(3) 2_756 2_756 ?
C28 C23 C25 155(3) 2_756 2_756 ?
C28 C23 C25 52.4(13) . 2_756 ?
C24 C23 C25 166(2) . 2_756 ?
C26 C23 C25 51.8(14) 2_756 2_756 ?
C23 C23 C25 96(2) 2_756 2_756 ?
Cl1 C23 C25 72.1(13) . 2_756 ?
C27 C23 C24 169(3) 2_756 2_756 ?
C28 C23 C24 108(2) 2_756 2_756 ?
C28 C23 C24 7(2) . 2_756 ?
C24 C23 C24 121.8(14) . 2_756 ?
C26 C23 C24 99(2) 2_756 2_756 ?
C23 C23 C24 48.7(12) 2_756 2_756 ?
Cl1 C23 C24 118.9(16) . 2_756 ?
C25 C23 C24 46.9(10) 2_756 2_756 ?
C28 C24 C25 82(5) 2_756 . ?
C28 C24 C23 41(5) 2_756 . ?
C25 C24 C23 121.8(13) . . ?
C28 C24 C27 81(5) 2_756 2_756 ?
C25 C24 C27 164(2) . 2_756 ?
C23 C24 C27 41.8(15) . 2_756 ?
C28 C24 C23 22(7) 2_756 2_756 ?
C25 C24 C23 64.1(13) . 2_756 ?
C23 C24 C23 57.7(14) . 2_756 ?
C27 C24 C23 100(2) 2_756 2_756 ?
C28 C24 H24A 155(7) 2_756 . ?
C25 C24 H24A 119(2) . . ?
C23 C24 H24A 118.7(19) . . ?
C27 C24 H24A 77(2) 2_756 . ?
C23 C24 H24A 176(3) 2_756 . ?
C26 C25 C24 120.5(12) . . ?
C26 C25 C28 103.1(17) . 2_756 ?
C24 C25 C28 17.7(17) . 2_756 ?
C26 C25 C23 51.5(12) . 2_756 ?
C24 C25 C23 69.0(13) . 2_756 ?
C28 C25 C23 51.8(13) 2_756 2_756 ?
C26 C25 Cl1 3.1(19) . 2_756 ?
C24 C25 Cl1 122.7(13) . 2_756 ?
C28 C25 Cl1 105(2) 2_756 2_756 ?
C23 C25 Cl1 53.8(10) 2_756 2_756 ?
C26 C25 H25A 120(2) . . ?
C24 C25 H25A 119.3(19) . . ?
C28 C25 H25A 136(2) 2_756 . ?
C23 C25 H25A 172(2) 2_756 . ?
Cl1 C25 H25A 118(2) 2_756 . ?
C26 C25 H31A 133(5) . . ?
C24 C25 H31A 106(4) . . ?
C28 C25 H31A 122(5) 2_756 . ?
C23 C25 H31A 171(10) 2_756 . ?
Cl1 C25 H31A 130(5) 2_756 . ?
H25A C25 H31A 15(7) . . ?
Cl1 C26 C25 170(6) 2_756 . ?
Cl1 C26 C27 69(3) 2_756 . ?
C25 C26 C27 118.5(12) . . ?
Cl1 C26 C23 110(4) 2_756 2_756 ?
C25 C26 C23 76.7(17) . 2_756 ?
C27 C26 C23 41.9(16) . 2_756 ?
Cl1 C26 H26A 53(4) 2_756 . ?
C25 C26 H26A 121(2) . . ?
C27 C26 H26A 120(2) . . ?
C23 C26 H26A 162(3) 2_756 . ?
Cl1 C26 H30A 76(5) 2_756 . ?
C25 C26 H30A 113(4) . . ?
C27 C26 H30A 11(10) . . ?
C23 C26 H30A 38(4) 2_756 . ?
H26A C26 H30A 123(5) . . ?
C23 C27 Cl1 94(3) 2_756 2_756 ?
C23 C27 C28 52(2) 2_756 . ?
Cl1 C27 C28 146.3(18) 2_756 . ?
C23 C27 C26 68(2) 2_756 . ?
Cl1 C27 C26 26.9(13) 2_756 . ?
C28 C27 C26 120.0(12) . . ?
C23 C27 C24 69.3(19) 2_756 2_756 ?
Cl1 C27 C24 163(3) 2_756 2_756 ?
C28 C27 C24 17.7(18) . 2_756 ?
C26 C27 C24 136.6(19) . 2_756 ?
C23 C27 H27A 173(3) 2_756 . ?
Cl1 C27 H27A 93(2) 2_756 . ?
C28 C27 H27A 120(2) . . ?
C26 C27 H27A 120(2) . . ?
C24 C27 H27A 103(2) 2_756 . ?
C23 C27 H30A 65(3) 2_756 . ?
Cl1 C27 H30A 32(3) 2_756 . ?
C28 C27 H30A 117(3) . . ?
C26 C27 H30A 7(7) . . ?
C24 C27 H30A 132(4) 2_756 . ?
H27A C27 H30A 123(3) . . ?
C24 C28 C23 124(6) 2_756 2_756 ?
C24 C28 C23 152(9) 2_756 . ?
C23 C28 C23 77(2) 2_756 . ?
C24 C28 C27 81(4) 2_756 . ?
C23 C28 C27 45.1(17) 2_756 . ?
C23 C28 C27 122.0(13) . . ?
C24 C28 C25 80(5) 2_756 2_756 ?
C23 C28 C25 152(4) 2_756 2_756 ?
C23 C28 C25 75.9(16) . 2_756 ?
C27 C28 C25 161(3) . 2_756 ?
C24 C28 C28 161(10) 2_756 2_756 ?
C23 C28 C28 43.6(16) 2_756 2_756 ?
C23 C28 C28 33.4(10) . 2_756 ?
C27 C28 C28 88.6(14) . 2_756 ?
C25 C28 C28 109.1(19) 2_756 2_756 ?
C24 C28 H28A 43(7) 2_756 . ?
C23 C28 H28A 164(3) 2_756 . ?
C23 C28 H28A 119.1(19) . . ?
C27 C28 H28A 119(2) . . ?
C25 C28 H28A 45(3) 2_756 . ?
C28 C28 H28A 152(2) 2_756 . ?
C32 Cl2 C31 108(3) 2_756 2_756 ?
C32 Cl2 C29 76(3) 2_756 . ?
C31 Cl2 C29 32(2) 2_756 . ?
C32 Cl2 C33 12.4(19) 2_756 2_756 ?
C31 Cl2 C33 95.2(19) 2_756 2_756 ?
C29 Cl2 C33 63.3(13) . 2_756 ?
C32 Cl2 H28A 101(5) 2_756 . ?
C31 Cl2 H28A 17(9) 2_756 . ?
C29 Cl2 H28A 32(5) . . ?
C33 Cl2 H28A 90(3) 2_756 . ?
C30 C29 C31 101(4) 2_756 2_756 ?
C30 C29 C30 104(3) 2_756 . ?
C31 C29 C30 154(3) 2_756 . ?
C30 C29 C34 13(3) 2_756 . ?
C31 C29 C34 88(2) 2_756 . ?
C30 C29 C34 117.1(14) . . ?
C30 C29 C29 72(3) 2_756 2_756 ?
C31 C29 C29 173(4) 2_756 2_756 ?
C30 C29 C29 32.3(19) . 2_756 ?
C34 C29 C29 85(2) . 2_756 ?
C30 C29 C32 157(4) 2_756 2_756 ?
C31 C29 C32 55.7(17) 2_756 2_756 ?
C30 C29 C32 98.8(17) . 2_756 ?
C34 C29 C32 144.1(17) . 2_756 ?
C29 C29 C32 131(3) 2_756 2_756 ?
C30 C29 Cl2 132(3) 2_756 . ?
C31 C29 Cl2 31(2) 2_756 . ?
C30 C29 Cl2 123.8(14) . . ?
C34 C29 Cl2 119.1(14) . . ?
C29 C29 Cl2 156(3) 2_756 . ?
C32 C29 Cl2 25.1(12) 2_756 . ?
C30 C29 C34 119(3) 2_756 2_756 ?
C31 C29 C34 140(3) 2_756 2_756 ?
C30 C29 C34 15.2(14) . 2_756 ?
C34 C29 C34 131.9(14) . 2_756 ?
C29 C29 C34 47.3(15) 2_756 2_756 ?
C32 C29 C34 83.9(18) 2_756 2_756 ?
Cl2 C29 C34 108.9(15) . 2_756 ?
C30 C29 C33 160(4) 2_756 2_756 ?
C31 C29 C33 98(2) 2_756 2_756 ?
C30 C29 C33 56.3(13) . 2_756 ?
C34 C29 C33 172(2) . 2_756 ?
C29 C29 C33 88(2) 2_756 2_756 ?
C32 C29 C33 42.7(11) 2_756 2_756 ?
Cl2 C29 C33 67.8(12) . 2_756 ?
C34 C29 C33 41.2(9) 2_756 2_756 ?
C30 C29 H28A 118(4) 2_756 . ?
C31 C29 H28A 19(4) 2_756 . ?
C30 C29 H28A 137(3) . . ?
C34 C29 H28A 105(3) . . ?
C29 C29 H28A 168(5) 2_756 . ?
C32 C29 H28A 39(2) 2_756 . ?
Cl2 C29 H28A 16(3) . . ?
C34 C29 H28A 122(3) 2_756 . ?
C33 C29 H28A 81(2) 2_756 . ?
C34 C30 C29 151(6) 2_756 2_756 ?
C34 C30 C29 132(4) 2_756 . ?
C29 C30 C29 76(3) 2_756 . ?
C34 C30 C31 106(3) 2_756 . ?
C29 C30 C31 46(3) 2_756 . ?
C29 C30 C31 121.3(14) . . ?
C34 C30 C33 51(3) 2_756 2_756 ?
C29 C30 C33 156(4) 2_756 2_756 ?
C29 C30 C33 81.1(16) . 2_756 ?
C31 C30 C33 157.1(18) . 2_756 ?
C34 C30 C30 157(5) 2_756 2_756 ?
C29 C30 C30 50(3) 2_756 2_756 ?
C29 C30 C30 25.6(11) . 2_756 ?
C31 C30 C30 95.8(16) . 2_756 ?
C33 C30 C30 106.7(19) 2_756 2_756 ?
C34 C30 H30A 15(7) 2_756 . ?
C29 C30 H30A 165(3) 2_756 . ?
C29 C30 H30A 120(2) . . ?
C31 C30 H30A 119(2) . . ?
C33 C30 H30A 39(2) 2_756 . ?
C30 C30 H30A 145(2) 2_756 . ?
C29 C31 Cl2 117(4) 2_756 2_756 ?
C29 C31 C30 33(2) 2_756 . ?
Cl2 C31 C30 150(2) 2_756 . ?
C29 C31 C32 87(2) 2_756 . ?
Cl2 C31 C32 30.2(19) 2_756 . ?
C30 C31 C32 120.4(12) . . ?
C29 C31 C34 55.0(18) 2_756 2_756 ?
Cl2 C31 C34 172(3) 2_756 2_756 ?
C30 C31 C34 22.0(15) . 2_756 ?
C32 C31 C34 142.1(17) . 2_756 ?
C29 C31 H24A 90(3) 2_756 . ?
Cl2 C31 H24A 27.8(18) 2_756 . ?
C30 C31 H24A 123(2) . . ?
C32 C31 H24A 3(4) . . ?
C34 C31 H24A 144(3) 2_756 . ?
C29 C31 H25A 151(4) 2_756 . ?
Cl2 C31 H25A 91(3) 2_756 . ?
C30 C31 H25A 118(3) . . ?
C32 C31 H25A 121(3) . . ?
C34 C31 H25A 97(3) 2_756 . ?
H24A C31 H25A 118(3) . . ?
C29 C31 H31A 153(3) 2_756 . ?
Cl2 C31 H31A 89(3) 2_756 . ?
C30 C31 H31A 119.9(19) . . ?
C32 C31 H31A 120(2) . . ?
C34 C31 H31A 98(2) 2_756 . ?
H24A C31 H31A 117(3) . . ?
H25A C31 H31A 5(8) . . ?
Cl2 C32 C33 161(3) 2_756 . ?
Cl2 C32 C31 42(2) 2_756 . ?
C33 C32 C31 118.9(12) . . ?
Cl2 C32 C29 79(3) 2_756 2_756 ?
C33 C32 C29 81.8(16) . 2_756 ?
C31 C32 C29 37.1(15) . 2_756 ?
Cl2 C32 H24A 85(10) 2_756 . ?
C33 C32 H24A 110(10) . . ?
C31 C32 H24A 117(10) . . ?
C29 C32 H24A 137(10) 2_756 . ?
Cl2 C32 H32A 78(3) 2_756 . ?
C33 C32 H32A 121(2) . . ?
C31 C32 H32A 120(2) . . ?
C29 C32 H32A 157(3) 2_756 . ?
H24A C32 H32A 44(10) . . ?
C34 C33 C32 119.7(12) . . ?
C34 C33 C30 21.9(15) . 2_756 ?
C32 C33 C30 97.9(16) . 2_756 ?
C34 C33 C29 64.3(13) . 2_756 ?
C32 C33 C29 55.5(12) . 2_756 ?
C30 C33 C29 42.6(10) 2_756 2_756 ?
C34 C33 Cl2 113.2(13) . 2_756 ?
C32 C33 Cl2 6.6(11) . 2_756 ?
C30 C33 Cl2 91.4(17) 2_756 2_756 ?
C29 C33 Cl2 48.9(9) 2_756 2_756 ?
C34 C33 H24A 122.3(19) . . ?
C32 C33 H24A 4(4) . . ?
C30 C33 H24A 100(2) 2_756 . ?
C29 C33 H24A 58.2(15) 2_756 . ?
Cl2 C33 H24A 9.6(15) 2_756 . ?
C34 C33 H33A 120(2) . . ?
C32 C33 H33A 120(2) . . ?
C30 C33 H33A 142(2) 2_756 . ?
C29 C33 H33A 175(3) 2_756 . ?
Cl2 C33 H33A 126(2) 2_756 . ?
H24A C33 H33A 117(2) . . ?
C30 C34 C33 107(3) 2_756 . ?
C30 C34 C29 16(3) 2_756 . ?
C33 C34 C29 122.4(14) . . ?
C30 C34 C31 52(2) 2_756 2_756 ?
C33 C34 C31 159.0(18) . 2_756 ?
C29 C34 C31 36.6(14) . 2_756 ?
C30 C34 C29 33(3) 2_756 2_756 ?
C33 C34 C29 74.5(13) . 2_756 ?
C29 C34 C29 48.0(13) . 2_756 ?
C31 C34 C29 84.6(18) 2_756 2_756 ?
C30 C34 H34A 133(4) 2_756 . ?
C33 C34 H34A 120(2) . . ?
C29 C34 H34A 118.0(19) . . ?
C31 C34 H34A 81(2) 2_756 . ?
C29 C34 H34A 166(2) 2_756 . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        26.30
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         2.639
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.233
_database_code_depnum_ccdc_archive 'CCDC 1013050'
