#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/00/01/8000106.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8000106
loop_
_publ_author_name
'Umemiya, Masamichi'
'Goto, Makoto'
'Kobayashi, Norihito'
'Takaishi, Shinya'
'Kajiwara, Takashi'
'Yamashita, Masahiro'
'Miyasaka, Hitoshi'
'Sugiura, Ken-ichi'
'Watanabe, Harutaka'
'Suzuki, Daichi'
'Ito, Hiroshi'
'Kuroda, Shin-ichi'
_publ_section_title
;
 New Charge-transfer Salts Based on Unsymmetrical Donor DMET and Metal
 Complex Anions: (DMET)3[Cr(isoq)2(NCS)4] and
 (DMET)3[Cr(phen)(NCS)4]·CH3CN
;
_journal_issue                   4
_journal_name_full               'Chemistry Letters'
_journal_page_first              368
_journal_paper_doi               10.1246/cl.2006.368
_journal_volume                  35
_journal_year                    2006
_chemical_formula_sum            'C52 H44 Cr N6 S16 Se6'
_chemical_formula_weight         1791.65
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.746(2)
_cell_angle_beta                 90.014(2)
_cell_angle_gamma                102.169(2)
_cell_formula_units_Z            1
_cell_length_a                   7.8600(8)
_cell_length_b                   9.1687(9)
_cell_length_c                   22.544(2)
_cell_measurement_temperature    120(2)
_cell_volume                     1568.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15858
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         0.91
_exptl_absorpt_coefficient_mu    4.239
_exptl_absorpt_correction_T_max  0.8160
_exptl_absorpt_correction_T_min  0.3185
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         7128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          3.513
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0513P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                5014
_reflns_number_total             7128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            35-368sup1.cif
_cod_data_source_block           0908
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_database_code               8000106
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Se1 Se 0.80779(5) 0.06890(4) -0.036790(17) 0.01782(11) Uani 1 1 d .
Se2 Se 0.52281(5) 0.26975(4) -0.021653(17) 0.01827(11) Uani 1 1 d .
Se3 Se 1.1380(6) 0.3884(5) 0.07273(11) 0.0174(5) Uani 0.50 1 d P
Se4 Se 0.8504(7) 0.5886(6) 0.08757(15) 0.0165(5) Uani 0.50 1 d P
S1 S 0.79252(13) 0.06220(11) 0.11018(4) 0.0187(2) Uani 1 1 d .
S2 S 0.52517(13) 0.24574(12) 0.12355(4) 0.0193(2) Uani 1 1 d .
S3 S 0.82297(16) 0.03967(15) 0.23825(5) 0.0326(3) Uani 1 1 d .
S4 S 0.49791(16) 0.25225(14) 0.25497(5) 0.0324(3) Uani 1 1 d .
S5 S 1.1243(14) 0.3899(13) 0.0568(3) 0.0180(11) Uani 0.50 1 d P
S6 S 0.8659(17) 0.5806(16) 0.0734(4) 0.0161(12) Uani 0.50 1 d P
S7 S 1.1623(7) 0.3679(7) 0.18507(19) 0.0187(8) Uani 0.50 1 d P
S8 S 0.8508(8) 0.5930(9) 0.2046(2) 0.0169(9) Uani 0.50 1 d P
S9 S 0.9086(2) 0.07389(17) 0.66116(6) 0.0544(4) Uani 1 1 d .
S10 S 0.42092(17) 0.32762(16) 0.67306(6) 0.0467(4) Uani 1 1 d .
C1 C 0.8135(6) 0.0840(5) -0.1626(2) 0.0218(9) Uani 1 1 d .
H1 H 0.956(6) 0.120(5) -0.159(2) 0.041(13) Uiso 1 1 d .
H2 H 0.810(8) -0.025(7) -0.168(3) 0.10(2) Uiso 1 1 d .
H3 H 0.798(7) 0.121(6) -0.190(2) 0.048(17) Uiso 1 1 d .
C2 C 0.5291(6) 0.2810(5) -0.1482(2) 0.0231(9) Uani 1 1 d .
H4 H 0.399(10) 0.219(8) -0.158(3) 0.14(3) Uiso 1 1 d .
H5 H 0.598(7) 0.271(6) -0.180(3) 0.066(19) Uiso 1 1 d .
H6 H 0.536(6) 0.391(6) -0.134(2) 0.042(14) Uiso 1 1 d .
C3 C 0.7286(5) 0.1364(4) -0.10570(17) 0.0167(8) Uani 1 1 d .
C4 C 0.6091(5) 0.2199(4) -0.09956(17) 0.0179(8) Uani 1 1 d .
C5 C 0.6646(5) 0.1652(4) 0.01505(18) 0.0171(8) Uani 1 1 d .
C6 C 0.6625(5) 0.1592(4) 0.07563(17) 0.0168(8) Uani 1 1 d .
C7 C 0.7226(5) 0.1105(5) 0.18280(17) 0.0206(9) Uani 1 1 d .
C8 C 0.5992(5) 0.1932(5) 0.18889(17) 0.0207(9) Uani 1 1 d .
C9 C 0.7041(11) 0.0850(9) 0.3016(3) 0.098(3) Uani 1 1 d .
H7 H 0.6849 -0.0045 0.3224 0.117 Uiso 1 1 calc R
H8 H 0.7843 0.1665 0.3282 0.117 Uiso 1 1 calc R
C10 C 0.5549(9) 0.1266(11) 0.3018(3) 0.115(4) Uani 1 1 d .
H9 H 0.5400 0.1721 0.3437 0.138 Uiso 1 1 calc R
H10 H 0.4643 0.0324 0.2935 0.138 Uiso 1 1 calc R
C11 C 0.9989(5) 0.4950(5) 0.02958(19) 0.0249(13) Uani 1.000(11) 1 d .
C12 C 1.0596(6) 0.4438(5) 0.1415(3) 0.0419(19) Uani 1.000(14) 1 d .
C13 C 0.9384(6) 0.5286(5) 0.1480(3) 0.0387(18) Uani 1.000(14) 1 d .
C14 C 1.141(3) 0.390(3) 0.2027(7) 0.025(4) Uani 0.50 1 d P
C15 C 0.842(4) 0.585(4) 0.2195(9) 0.027(6) Uani 0.50 1 d P
C16 C 1.1274(13) 0.4917(12) 0.2512(4) 0.039(3) Uani 0.50 1 d P
C17 C 0.9404(12) 0.5064(12) 0.2590(4) 0.035(2) Uani 0.50 1 d P
C18 C 0.7814(6) 0.0310(5) 0.6018(2) 0.0315(11) Uani 1 1 d .
C19 C 0.4138(6) 0.2171(5) 0.6098(2) 0.0275(10) Uani 1 1 d .
C20 C 0.8190(6) 0.1937(5) 0.4575(2) 0.0296(10) Uani 1 1 d .
H11 H 0.878(5) 0.110(4) 0.4625(17) 0.015(10) Uiso 1 1 d .
C21 C 0.5845(7) 0.3092(5) 0.4630(2) 0.0356(12) Uani 1 1 d .
H12 H 0.460(6) 0.291(5) 0.4711(19) 0.036(13) Uiso 1 1 d .
C22 C 0.9264(6) 0.3167(5) 0.4370(2) 0.0290(10) Uani 1 1 d .
C23 C 0.6801(7) 0.4337(6) 0.4446(3) 0.0423(14) Uani 1 1 d .
H13 H 0.632(6) 0.501(5) 0.437(2) 0.045(16) Uiso 1 1 d .
C24 C 1.1020(7) 0.3190(6) 0.4225(3) 0.0484(15) Uani 1 1 d .
H14 H 1.146(7) 0.233(7) 0.432(3) 0.08(2) Uiso 1 1 d .
C25 C 0.8541(6) 0.4435(5) 0.4309(2) 0.0316(11) Uani 1 1 d .
C26 C 1.2010(7) 0.4402(6) 0.4015(3) 0.0538(17) Uani 1 1 d .
H15 H 1.320(7) 0.433(6) 0.390(2) 0.059(17) Uiso 1 1 d .
C27 C 0.9623(7) 0.5695(6) 0.4096(3) 0.0486(15) Uani 1 1 d .
H16 H 0.910(6) 0.661(5) 0.410(2) 0.039(13) Uiso 1 1 d .
C28 C 1.1298(7) 0.5658(7) 0.3948(3) 0.0614(19) Uani 1 1 d .
H17 H 1.193(6) 0.651(5) 0.386(2) 0.028(13) Uiso 1 1 d .
N1 N 0.6894(5) -0.0008(4) 0.55827(16) 0.0296(9) Uani 1 1 d .
N2 N 0.4088(5) 0.1385(4) 0.56350(16) 0.0288(9) Uani 1 1 d .
N3 N 0.6530(4) 0.1866(4) 0.47003(14) 0.0241(8) Uani 1 1 d .
Cr1 Cr 0.5000 0.0000 0.5000 0.0227(2) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C5 Se1 C3 93.33(16) . .
C5 Se2 C4 93.40(16) . .
C12 Se3 C11 94.3(3) . .
C12 Se3 S7 37.2(2) . .
C11 Se3 S7 131.5(3) . .
C13 Se4 C11 92.9(3) . .
C13 Se4 S8 34.3(2) . .
C11 Se4 S8 127.2(3) . .
C6 S1 C7 95.45(18) . .
C6 S2 C8 95.17(18) . .
C9 S3 C7 102.1(2) . .
C8 S4 C10 99.5(3) . .
C11 S5 C12 93.8(5) . .
C11 S6 C13 96.5(7) . .
C12 S7 C16 94.2(4) . .
C12 S7 Se3 40.4(2) . .
C16 S7 Se3 131.5(4) . .
C13 S8 C17 99.4(5) . .
C13 S8 Se4 39.4(2) . .
C17 S8 Se4 138.6(5) . .
C4 C3 C1 127.5(4) . .
C4 C3 Se1 119.2(3) . .
C1 C3 Se1 113.3(3) . .
C3 C4 C2 127.0(4) . .
C3 C4 Se2 118.7(3) . .
C2 C4 Se2 114.3(3) . .
C6 C5 Se1 122.4(3) . .
C6 C5 Se2 122.2(3) . .
Se1 C5 Se2 115.3(2) . .
C5 C6 S1 122.7(3) . .
C5 C6 S2 122.3(3) . .
S1 C6 S2 115.0(2) . .
C8 C7 S1 117.1(3) . .
C8 C7 S3 128.7(3) . .
S1 C7 S3 114.1(2) . .
C7 C8 S2 117.2(3) . .
C7 C8 S4 127.6(3) . .
S2 C8 S4 115.2(2) . .
C10 C9 S3 126.3(5) . .
C9 C10 S4 124.8(5) . .
C11 C11 S6 119.2(6) 2_765 .
C11 C11 S5 119.1(5) 2_765 .
S6 C11 S5 121.7(6) . .
C11 C11 Se3 127.1(4) 2_765 .
S6 C11 Se3 113.7(5) . .
S5 C11 Se3 8.4(4) . .
C11 C11 Se4 124.6(5) 2_765 .
S6 C11 Se4 5.4(6) . .
S5 C11 Se4 116.3(4) . .
Se3 C11 Se4 108.3(3) . .
C13 C12 S7 135.7(5) . .
C13 C12 C14 119.9(7) . .
S7 C12 C14 15.9(5) . .
C13 C12 Se3 122.0(5) . .
S7 C12 Se3 102.4(3) . .
C14 C12 Se3 118.1(6) . .
C13 C12 S5 114.2(5) . .
S7 C12 S5 110.1(4) . .
C14 C12 S5 125.9(6) . .
Se3 C12 S5 7.9(4) . .
C12 C13 S8 131.3(5) . .
C12 C13 Se4 122.4(5) . .
S8 C13 Se4 106.3(4) . .
C12 C13 C15 124.2(10) . .
S8 C13 C15 7.6(11) . .
Se4 C13 C15 113.3(9) . .
C12 C13 S6 113.6(5) . .
S8 C13 S6 115.2(5) . .
Se4 C13 S6 8.9(4) . .
C15 C13 S6 122.1(10) . .
C16 C14 C12 108.8(15) . .
C17 C15 C13 98.0(16) . .
C14 C16 C17 110.8(12) . .
C14 C16 S7 4.9(12) . .
C17 C16 S7 114.4(7) . .
C16 C17 C15 124.8(12) . .
C16 C17 S8 116.4(7) . .
C15 C17 S8 8.9(10) . .
N1 C18 S9 179.6(5) . .
N2 C19 S10 179.2(4) . .
N3 C20 C22 124.0(4) . .
C23 C21 N3 122.4(5) . .
C20 C22 C24 122.6(4) . .
C20 C22 C25 117.9(4) . .
C24 C22 C25 119.6(4) . .
C21 C23 C25 121.3(5) . .
C26 C24 C22 120.6(5) . .
C23 C25 C22 117.0(4) . .
C23 C25 C27 124.6(4) . .
C22 C25 C27 118.4(4) . .
C24 C26 C28 120.2(5) . .
C28 C27 C25 120.2(5) . .
C27 C28 C26 121.0(5) . .
C18 N1 Cr1 160.8(4) . .
C19 N2 Cr1 154.9(4) . .
C20 N3 C21 117.4(4) . .
C20 N3 Cr1 122.1(3) . .
C21 N3 Cr1 120.5(3) . .
N1 Cr1 N1 180.000(1) . 2_656
N1 Cr1 N2 87.81(15) . .
N1 Cr1 N2 92.19(15) 2_656 .
N1 Cr1 N2 92.19(15) . 2_656
N1 Cr1 N2 87.81(15) 2_656 2_656
N2 Cr1 N2 180.00(16) . 2_656
N1 Cr1 N3 90.16(14) . 2_656
N1 Cr1 N3 89.84(14) 2_656 2_656
N2 Cr1 N3 90.52(14) . 2_656
N2 Cr1 N3 89.48(14) 2_656 2_656
N1 Cr1 N3 89.84(14) . .
N1 Cr1 N3 90.16(14) 2_656 .
N2 Cr1 N3 89.48(14) . .
N2 Cr1 N3 90.52(13) 2_656 .
N3 Cr1 N3 180.0 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Se1 C5 1.876(4) .
Se1 C3 1.908(4) .
Se2 C5 1.881(4) .
Se2 C4 1.908(4) .
Se3 C12 1.712(7) .
Se3 C11 1.959(5) .
Se3 S7 2.578(5) .
Se4 C13 1.740(7) .
Se4 C11 1.972(5) .
Se4 S8 2.632(7) .
S1 C6 1.742(4) .
S1 C7 1.750(4) .
S2 C6 1.750(4) .
S2 C8 1.753(4) .
S3 C9 1.751(5) .
S3 C7 1.752(4) .
S4 C8 1.756(4) .
S4 C10 1.797(6) .
S5 C11 1.690(10) .
S5 C12 1.991(10) .
S6 C11 1.672(10) .
S6 C13 1.935(13) .
S7 C12 1.595(8) .
S7 C16 1.790(9) .
S8 C13 1.546(8) .
S8 C17 1.779(11) .
S9 C18 1.618(5) .
S10 C19 1.613(5) .
C1 C3 1.507(6) .
C2 C4 1.498(5) .
C3 C4 1.326(5) .
C5 C6 1.375(5) .
C7 C8 1.346(5) .
C9 C10 1.307(8) .
C11 C11 1.350(9) 2_765
C12 C13 1.346(6) .
C12 C14 1.70(2) .
C13 C15 1.83(2) .
C14 C16 1.343(17) .
C15 C17 1.53(3) .
C16 C17 1.512(12) .
C18 N1 1.181(5) .
C19 N2 1.170(5) .
C20 N3 1.326(5) .
C20 C22 1.399(6) .
C21 C23 1.351(7) .
C21 N3 1.374(5) .
C22 C24 1.415(7) .
C22 C25 1.422(6) .
C23 C25 1.389(7) .
C24 C26 1.364(7) .
C25 C27 1.429(7) .
C26 C28 1.410(7) .
C27 C28 1.365(7) .
N1 Cr1 1.987(4) .
N2 Cr1 2.002(4) .
N3 Cr1 2.077(3) .
Cr1 N1 1.987(4) 2_656
Cr1 N2 2.002(4) 2_656
Cr1 N3 2.077(3) 2_656
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C11 Se3 S7 C12 1.0(4) .
C12 Se3 S7 C16 -27.4(6) .
C11 Se3 S7 C16 -26.4(8) .
C11 Se4 S8 C13 -3.2(5) .
C13 Se4 S8 C17 -7.7(7) .
C11 Se4 S8 C17 -10.9(9) .
C5 Se1 C3 C4 -0.7(4) .
C5 Se1 C3 C1 179.8(3) .
C1 C3 C4 C2 0.5(7) .
Se1 C3 C4 C2 -179.0(3) .
C1 C3 C4 Se2 179.8(3) .
Se1 C3 C4 Se2 0.4(5) .
C5 Se2 C4 C3 0.1(3) .
C5 Se2 C4 C2 179.6(3) .
C3 Se1 C5 C6 -179.6(3) .
C3 Se1 C5 Se2 0.8(2) .
C4 Se2 C5 C6 179.8(3) .
C4 Se2 C5 Se1 -0.6(2) .
Se1 C5 C6 S1 0.1(5) .
Se2 C5 C6 S1 179.7(2) .
Se1 C5 C6 S2 -178.5(2) .
Se2 C5 C6 S2 1.1(5) .
C7 S1 C6 C5 178.5(4) .
C7 S1 C6 S2 -2.8(3) .
C8 S2 C6 C5 -178.9(3) .
C8 S2 C6 S1 2.3(3) .
C6 S1 C7 C8 2.3(4) .
C6 S1 C7 S3 -178.8(2) .
C9 S3 C7 C8 6.6(5) .
C9 S3 C7 S1 -172.1(3) .
S1 C7 C8 S2 -1.1(5) .
S3 C7 C8 S2 -179.7(2) .
S1 C7 C8 S4 177.3(2) .
S3 C7 C8 S4 -1.3(6) .
C6 S2 C8 C7 -0.8(4) .
C6 S2 C8 S4 -179.4(2) .
C10 S4 C8 C7 -16.6(5) .
C10 S4 C8 S2 161.8(4) .
C7 S3 C9 C10 14.5(10) .
S3 C9 C10 S4 -40.1(14) .
C8 S4 C10 C9 37.4(10) .
C13 S6 C11 C11 -177.4(5) 2_765
C13 S6 C11 S5 5.3(10) .
C13 S6 C11 Se3 2.5(8) .
C13 S6 C11 Se4 3(7) .
C12 S5 C11 C11 176.7(5) 2_765
C12 S5 C11 S6 -6.0(9) .
C12 S5 C11 Se3 12(3) .
C12 S5 C11 Se4 -5.7(6) .
C12 Se3 C11 C11 177.2(6) 2_765
S7 Se3 C11 C11 176.6(5) 2_765
C12 Se3 C11 S6 -2.7(6) .
S7 Se3 C11 S6 -3.3(7) .
C12 Se3 C11 S5 -166(4) .
S7 Se3 C11 S5 -167(4) .
C12 Se3 C11 Se4 -2.8(3) .
S7 Se3 C11 Se4 -3.4(5) .
C13 Se4 C11 C11 -177.1(5) 2_765
S8 Se4 C11 C11 -175.3(5) 2_765
C13 Se4 C11 S6 -177(7) .
S8 Se4 C11 S6 -175(7) .
C13 Se4 C11 S5 5.5(6) .
S8 Se4 C11 S5 7.3(7) .
C13 Se4 C11 Se3 2.8(4) .
S8 Se4 C11 Se3 4.6(5) .
C16 S7 C12 C13 -21.4(8) .
Se3 S7 C12 C13 178.8(8) .
C16 S7 C12 C14 -14(4) .
Se3 S7 C12 C14 -174(4) .
C16 S7 C12 Se3 159.8(5) .
C16 S7 C12 S5 161.5(6) .
Se3 S7 C12 S5 1.7(5) .
C11 Se3 C12 C13 1.7(5) .
S7 Se3 C12 C13 -179.0(6) .
C11 Se3 C12 S7 -179.3(3) .
C11 Se3 C12 C14 -177.5(10) .
S7 Se3 C12 C14 1.8(12) .
C11 Se3 C12 S5 12(3) .
S7 Se3 C12 S5 -168(3) .
C11 S5 C12 C13 4.5(7) .
C11 S5 C12 S7 -177.7(5) .
C11 S5 C12 C14 -176.4(11) .
C11 S5 C12 Se3 -166(4) .
S7 C12 C13 S8 2.2(10) .
C14 C12 C13 S8 0.0(13) .
Se3 C12 C13 S8 -179.2(5) .
S5 C12 C13 S8 179.2(6) .
S7 C12 C13 Se4 -178.3(5) .
C14 C12 C13 Se4 179.5(10) .
Se3 C12 C13 Se4 0.3(7) .
S5 C12 C13 Se4 -1.3(7) .
S7 C12 C13 C15 -1.3(15) .
C14 C12 C13 C15 -3.5(17) .
Se3 C12 C13 C15 177.3(13) .
S5 C12 C13 C15 175.7(13) .
S7 C12 C13 S6 -179.0(7) .
C14 C12 C13 S6 178.8(11) .
Se3 C12 C13 S6 -0.4(7) .
S5 C12 C13 S6 -1.9(8) .
C17 S8 C13 C12 -5.6(8) .
Se4 S8 C13 C12 179.5(8) .
C17 S8 C13 Se4 174.8(5) .
C17 S8 C13 C15 17(9) .
Se4 S8 C13 C15 -158(9) .
C17 S8 C13 S6 175.6(6) .
Se4 S8 C13 S6 0.7(7) .
C11 Se4 C13 C12 -2.1(5) .
S8 Se4 C13 C12 -179.6(7) .
C11 Se4 C13 S8 177.5(4) .
C11 Se4 C13 C15 -179.4(11) .
S8 Se4 C13 C15 3.1(14) .
C11 Se4 C13 S6 2(4) .
S8 Se4 C13 S6 -176(4) .
C11 S6 C13 C12 -1.5(8) .
C11 S6 C13 S8 177.5(5) .
C11 S6 C13 Se4 -178(4) .
C11 S6 C13 C15 -179.2(13) .
C13 C12 C14 C16 -26.1(19) .
S7 C12 C14 C16 160(5) .
Se3 C12 C14 C16 153.1(10) .
S5 C12 C14 C16 154.8(10) .
C12 C13 C15 C17 -1(2) .
S8 C13 C15 C17 -160(11) .
Se4 C13 C15 C17 176.7(10) .
S6 C13 C15 C17 176.9(10) .
C12 C14 C16 C17 56.9(16) .
C12 C14 C16 S7 -81(14) .
C12 S7 C16 C14 93(14) .
Se3 S7 C16 C14 111(14) .
C12 S7 C16 C17 49.6(8) .
Se3 S7 C16 C17 67.0(10) .
C14 C16 C17 C15 -73(2) .
S7 C16 C17 C15 -69.2(19) .
C14 C16 C17 S8 -69.2(15) .
S7 C16 C17 S8 -65.6(10) .
C13 C15 C17 C16 36(2) .
C13 C15 C17 S8 15(8) .
C13 S8 C17 C16 37.1(9) .
Se4 S8 C17 C16 42.0(12) .
C13 S8 C17 C15 -162(10) .
Se4 S8 C17 C15 -157(10) .
N3 C20 C22 C24 -178.3(5) .
N3 C20 C22 C25 1.8(7) .
N3 C21 C23 C25 0.9(9) .
C20 C22 C24 C26 178.6(6) .
C25 C22 C24 C26 -1.4(8) .
C21 C23 C25 C22 0.1(8) .
C21 C23 C25 C27 178.3(6) .
C20 C22 C25 C23 -1.3(7) .
C24 C22 C25 C23 178.7(5) .
C20 C22 C25 C27 -179.6(5) .
C24 C22 C25 C27 0.4(7) .
C22 C24 C26 C28 0.9(10) .
C23 C25 C27 C28 -177.1(6) .
C22 C25 C27 C28 1.1(8) .
C25 C27 C28 C26 -1.6(10) .
C24 C26 C28 C27 0.6(11) .
S9 C18 N1 Cr1 -165(100) .
S10 C19 N2 Cr1 114(28) .
C22 C20 N3 C21 -0.9(7) .
C22 C20 N3 Cr1 179.7(3) .
C23 C21 N3 C20 -0.5(7) .
C23 C21 N3 Cr1 178.9(4) .
C18 N1 Cr1 N1 172(100) 2_656
C18 N1 Cr1 N2 -9.4(11) .
C18 N1 Cr1 N2 170.6(11) 2_656
C18 N1 Cr1 N3 -99.9(11) 2_656
C18 N1 Cr1 N3 80.1(11) .
C19 N2 Cr1 N1 8.8(8) .
C19 N2 Cr1 N1 -171.2(8) 2_656
C19 N2 Cr1 N2 90(100) 2_656
C19 N2 Cr1 N3 99.0(8) 2_656
C19 N2 Cr1 N3 -81.0(8) .
C20 N3 Cr1 N1 46.5(3) .
C21 N3 Cr1 N1 -132.9(4) .
C20 N3 Cr1 N1 -133.5(3) 2_656
C21 N3 Cr1 N1 47.1(4) 2_656
C20 N3 Cr1 N2 134.3(3) .
C21 N3 Cr1 N2 -45.1(4) .
C20 N3 Cr1 N2 -45.7(3) 2_656
C21 N3 Cr1 N2 134.9(4) 2_656
C20 N3 Cr1 N3 -173(100) 2_656
C21 N3 Cr1 N3 7(100) 2_656
