#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:40:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179802 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/98/7009862.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_7009862
loop_
_publ_author_name
'Turner, Scott S.'
'Le Pevelen, Delphine'
'Day, Peter'
'Prout, Keith'
_publ_section_title
;
 TTF based charge transfer salts of [Cr(NCS)4(phen)]−: bulk
 magnetic order and crystal structures of the TTF, TMTTF
 (tetramethyltetrathiafulvalene) and TMTSF
 (tetramethyltetraselenafulvalene) derivatives †
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2739
_journal_paper_doi               10.1039/b004140h
_journal_year                    2000
_chemical_compound_source        'see text'
_chemical_formula_moiety         '2(C16 H8 Cr N6 S4), 3(C10 H12 Se4), C2 H2'
_chemical_formula_sum            'C64 H54 Cr2 N12 S8 Se12'
_chemical_formula_weight         2299.21
_chemical_melting_point          ?
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.816(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.576(3)
_cell_length_b                   43.097(19)
_cell_length_c                   15.918(3)
_cell_measurement_temperature    293
_cell_volume                     7825(4)
_computing_cell_refinement       'Stoe IPDS software (Stoe, 1996)'
_computing_data_collection       'Stoe IPDS software (Stoe, 1996)'
_computing_data_reduction        'XRED (Stoe, 1.08, 1996)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      293
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15663
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         75.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        6.03
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    11.05
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.280
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4424
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.260
_refine_diff_density_min         -14.340
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    'H-atom refinement: see text '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         8402
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.014
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0605
_reflns_number_gt                8402
_reflns_number_total             14718
_reflns_threshold_expression     >3.00(i)
_cod_data_source_file            b004140h.txt
_cod_data_source_block           TMTSF3[Cr(NCS4phen]2solvt290K_III
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value ' psi-scan' changed to
'psi-scan' according to
'/home/adriana/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_weighting_scheme' value 'calc ' changed to 'calc'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7009862
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
Cr43 Cr Uani 0.46341(12) -0.15921(3) 0.37268(9) 1.000 0.0408(4)
S46 S Uani 0.3212(3) -0.05810(7) 0.2996(2) 1.000 0.0924(15)
S49 S Uani 0.8250(2) -0.14848(6) 0.2733(2) 1.000 0.0705(10)
S63 S Uani 0.6054(3) -0.09055(9) 0.5862(3) 1.000 0.1050(17)
S66 S Uani 0.1562(3) -0.20200(10) 0.4931(2) 1.000 0.1009(14)
N44 N Uani 0.3990(7) -0.11798(19) 0.3332(5) 1.000 0.055(3)
N47 N Uani 0.6102(6) -0.15250(16) 0.3263(5) 1.000 0.048(3)
N65 N Uani 0.5385(8) -0.1420(2) 0.4845(5) 1.000 0.065(3)
N68 N Uani 0.3185(7) -0.17077(19) 0.4173(5) 1.000 0.054(3)
N91 N Uani 0.5158(6) -0.20430(17) 0.4013(5) 1.000 0.044(2)
N98 N Uani 0.3985(6) -0.18092(15) 0.2598(4) 1.000 0.040(2)
C45 C Uani 0.3659(8) -0.0931(2) 0.3197(6) 1.000 0.052(3)
C48 C Uani 0.6991(7) -0.15067(18) 0.3030(5) 1.000 0.041(3)
C64 C Uani 0.5666(9) -0.1204(3) 0.5266(7) 1.000 0.063(4)
C67 C Uani 0.2509(8) -0.1846(2) 0.4489(5) 1.000 0.053(3)
C85 C Uani 0.4259(11) -0.2626(3) 0.1924(8) 1.000 0.073(4)
C86 C Uani 0.4880(10) -0.2743(2) 0.2649(9) 1.000 0.069(4)
C87 C Uani 0.5164(8) -0.2557(2) 0.3393(8) 1.000 0.061(4)
C88 C Uani 0.5680(10) -0.2671(3) 0.4184(9) 1.000 0.077(5)
C89 C Uani 0.5900(10) -0.2479(3) 0.4867(8) 1.000 0.075(5)
C90 C Uani 0.5666(9) -0.2160(3) 0.4769(7) 1.000 0.065(4)
C92 C Uani 0.4887(7) -0.2243(2) 0.3356(6) 1.000 0.047(3)
C93 C Uani 0.4247(7) -0.2117(2) 0.2579(5) 1.000 0.043(3)
C94 C Uani 0.3912(8) -0.2307(2) 0.1867(7) 1.000 0.055(4)
C95 C Uani 0.3230(9) -0.2166(3) 0.1139(7) 1.000 0.061(4)
C96 C Uani 0.2962(9) -0.1861(3) 0.1153(6) 1.000 0.058(4)
C97 C Uani 0.3348(7) -0.1693(2) 0.1896(6) 1.000 0.048(3)
Cr50 Cr Uani 0.92630(11) -0.31965(3) 0.47401(9) 1.000 0.0390(4)
S53 S Uani 0.5683(2) -0.32867(7) 0.5764(2) 1.000 0.0815(13)
S56 S Uani 0.7090(3) -0.33800(10) 0.2015(2) 1.000 0.1064(15)
S59 S Uani 1.1343(2) -0.40063(6) 0.62012(19) 1.000 0.0663(9)
S60 S Uani 1.2655(2) -0.28941(7) 0.36495(19) 1.000 0.0710(10)
N51 N Uani 0.7760(6) -0.32723(17) 0.5138(5) 1.000 0.049(3)
N54 N Uani 0.8557(7) -0.33122(18) 0.3560(5) 1.000 0.056(3)
N57 N Uani 0.9895(7) -0.36161(17) 0.5089(5) 1.000 0.052(3)
N62 N Uani 1.0765(6) -0.30866(18) 0.4367(5) 1.000 0.050(3)
N75 N Uani 0.8824(6) -0.27298(15) 0.4532(4) 1.000 0.040(2)
N84 N Uani 0.9841(6) -0.30137(16) 0.5951(4) 1.000 0.043(3)
C52 C Uani 0.6902(7) -0.3280(2) 0.5416(6) 1.000 0.047(3)
C55 C Uani 0.7929(9) -0.3338(2) 0.2914(6) 1.000 0.054(3)
C58 C Uani 1.0485(9) -0.3784(2) 0.5557(6) 1.000 0.054(3)
C61 C Uani 1.1560(7) -0.3005(2) 0.4069(5) 1.000 0.042(3)
C71 C Uani 0.8911(8) -0.2228(2) 0.5253(7) 1.000 0.057(4)
C72 C Uani 0.8423(8) -0.2090(2) 0.4462(7) 1.000 0.058(4)
C73 C Uani 0.8179(8) -0.2273(2) 0.3745(7) 1.000 0.057(3)
C74 C Uani 0.8375(8) -0.2595(2) 0.3799(6) 1.000 0.049(3)
C76 C Uani 0.9113(7) -0.25464(19) 0.5231(6) 1.000 0.043(3)
C77 C Uani 0.9655(7) -0.2702(2) 0.5995(5) 1.000 0.042(3)
C78 C Uani 0.9960(8) -0.2531(2) 0.6756(6) 1.000 0.058(4)
C79 C Uani 0.9710(10) -0.2207(2) 0.6747(7) 1.000 0.068(4)
C80 C Uani 0.9190(10) -0.2063(2) 0.6022(8) 1.000 0.068(4)
C81 C Uani 1.0480(10) -0.2692(3) 0.7478(7) 1.000 0.065(4)
C82 C Uani 1.0636(9) -0.3008(3) 0.7446(6) 1.000 0.064(4)
C83 C Uani 1.0313(8) -0.3159(2) 0.6663(6) 1.000 0.049(3)
Se1 Se Uani 0.28798(8) -0.05624(2) 0.93950(6) 1.000 0.0455(3)
Se4 Se Uani 0.50844(8) -0.05556(2) 0.84852(6) 1.000 0.0453(3)
Se7 Se Uani 0.50901(8) 0.02330(2) 0.85345(6) 1.000 0.0425(3)
Se10 Se Uani 0.28941(8) 0.02225(2) 0.94581(6) 1.000 0.0411(3)
C2 C Uani 0.3524(8) -0.0943(2) 0.9139(5) 1.000 0.045(3)
C3 C Uani 0.4478(8) -0.09438(19) 0.8756(5) 1.000 0.042(3)
C5 C Uani 0.3984(7) -0.03301(19) 0.8960(5) 1.000 0.039(3)
C6 C Uani 0.3999(7) -0.00012(18) 0.8998(5) 1.000 0.035(2)
C8 C Uani 0.4468(7) 0.06136(18) 0.8822(5) 1.000 0.038(2)
C9 C Uani 0.3499(7) 0.06064(18) 0.9190(5) 1.000 0.040(3)
C11 C Uani 0.2903(8) 0.0890(2) 0.9462(6) 1.000 0.055(3)
C12 C Uani 0.5090(7) 0.0899(2) 0.8601(5) 1.000 0.046(3)
C13 C Uani 0.5100(10) -0.1217(2) 0.8493(7) 1.000 0.064(4)
C14 C Uani 0.2900(10) -0.1226(2) 0.9379(6) 1.000 0.064(4)
Se15 Se Uani 0.32579(9) -0.07480(2) 0.64608(6) 1.000 0.0496(3)
Se17 Se Uani 0.10553(9) -0.07911(2) 0.73566(6) 1.000 0.0502(3)
Se23 Se Uani 0.31104(8) 0.00371(2) 0.65339(6) 1.000 0.0451(3)
Se26 Se Uani 0.09523(8) -0.00151(2) 0.74842(6) 1.000 0.0415(3)
C16 C Uani 0.2106(7) -0.05437(19) 0.6921(5) 1.000 0.040(3)
C18 C Uani 0.1710(10) -0.1155(2) 0.7040(6) 1.000 0.057(3)
C19 C Uani 0.2671(9) -0.1144(2) 0.6670(6) 1.000 0.053(3)
C20 C Uani 0.3330(12) -0.1411(3) 0.6382(7) 1.000 0.075(4)
C21 C Uani 0.1106(12) -0.1456(3) 0.7218(7) 1.000 0.080(5)
C22 C Uani 0.2086(7) -0.02157(18) 0.6984(5) 1.000 0.038(3)
C24 C Uani 0.2428(7) 0.04031(19) 0.6847(5) 1.000 0.043(3)
C25 C Uani 0.1486(7) 0.03834(18) 0.7242(5) 1.000 0.041(3)
C27 C Uani 0.0812(8) 0.0639(2) 0.7544(6) 1.000 0.051(3)
C28 C Uani 0.2990(9) 0.0696(2) 0.6597(6) 1.000 0.054(3)
Se29 Se Uani -0.12812(9) 0.01242(2) 0.87441(7) 1.000 0.0525(3)
Se31 Se Uani -0.03879(9) -0.05167(2) 0.96166(7) 1.000 0.0560(4)
C30 C Uani -0.0300(8) -0.0079(2) 0.9688(6) 1.000 0.048(3)
C32 C Uani -0.1402(8) -0.0521(2) 0.8558(6) 1.000 0.052(3)
C33 C Uani -0.1768(8) -0.0254(2) 0.8193(6) 1.000 0.052(3)
C34 C Uani -0.2550(10) -0.0213(2) 0.7335(7) 1.000 0.062(4)
C35 C Uani -0.1740(10) -0.0849(2) 0.8195(8) 1.000 0.070(4)
Se36 Se Uani 0.11968(8) -0.03593(2) 0.44757(6) 1.000 0.0459(3)
Se39 Se Uani -0.09815(8) -0.04276(2) 0.54215(6) 1.000 0.0474(3)
C37 C Uani 0.0616(8) -0.0764(2) 0.4625(5) 1.000 0.047(3)
C38 C Uani -0.0324(8) -0.0790(2) 0.5029(5) 1.000 0.048(3)
C40 C Uani 0.0048(7) -0.0159(2) 0.4980(5) 1.000 0.039(2)
C41 C Uani -0.0880(10) -0.1095(2) 0.5228(7) 1.000 0.063(4)
C42 C Uani 0.1270(10) -0.1021(2) 0.4310(6) 1.000 0.061(4)
C98 C Uani 0.5775(12) 0.5135(4) 0.0567(9) 1.000 0.098(6)
C99 C Uani 0.5245(11) 0.4725(3) 0.0240(10) 1.000 0.094(6)
H851 H Uiso 0.40240 -0.27590 0.14050 1.000 0.0842
H861 H Uiso 0.51120 -0.29670 0.26490 1.000 0.0800
H881 H Uiso 0.58990 -0.28960 0.42530 1.000 0.0835
H891 H Uiso 0.62330 -0.25600 0.54480 1.000 0.0904
H901 H Uiso 0.58730 -0.20120 0.52640 1.000 0.0693
H951 H Uiso 0.29380 -0.22980 0.06290 1.000 0.0715
H961 H Uiso 0.25110 -0.17540 0.06400 1.000 0.0668
H971 H Uiso 0.31220 -0.14720 0.18980 1.000 0.0571
H721 H Uiso 0.82430 -0.18630 0.44140 1.000 0.0645
H731 H Uiso 0.78760 -0.21740 0.31830 1.000 0.0649
H741 H Uiso 0.81700 -0.27240 0.32730 1.000 0.0609
H791 H Uiso 0.99110 -0.20880 0.72860 1.000 0.0866
H801 H Uiso 0.90170 -0.18300 0.60300 1.000 0.0784
H811 H Uiso 1.07490 -0.25740 0.80170 1.000 0.0792
H821 H Uiso 1.09930 -0.31320 0.79760 1.000 0.0711
H831 H Uiso 1.04270 -0.33900 0.66400 1.000 0.0606
H111 H Uiso 0.22040 0.08280 0.97050 1.000 0.0650
H112 H Uiso 0.34750 0.10010 0.99130 1.000 0.0650
H113 H Uiso 0.26760 0.10310 0.89670 1.000 0.0650
H121 H Uiso 0.57800 0.08400 0.83460 1.000 0.0546
H122 H Uiso 0.53230 0.10280 0.91180 1.000 0.0546
H123 H Uiso 0.45220 0.10210 0.81680 1.000 0.0546
H131 H Uiso 0.57820 -0.11520 0.82390 1.000 0.0716
H132 H Uiso 0.53660 -0.13530 0.90040 1.000 0.0716
H133 H Uiso 0.45410 -0.13410 0.80640 1.000 0.0716
H141 H Uiso 0.22300 -0.11660 0.96510 1.000 0.0730
H142 H Uiso 0.34940 -0.13440 0.98250 1.000 0.0730
H143 H Uiso 0.26700 -0.13620 0.88850 1.000 0.0730
H201 H Uiso 0.40250 -0.13270 0.61460 1.000 0.0859
H202 H Uiso 0.36280 -0.15460 0.68840 1.000 0.0859
H203 H Uiso 0.28160 -0.15290 0.59390 1.000 0.0859
H211 H Uiso 0.04210 -0.14070 0.74890 1.000 0.0900
H212 H Uiso 0.16960 -0.15800 0.76290 1.000 0.0900
H213 H Uiso 0.08840 -0.15720 0.66840 1.000 0.0900
H271 H Uiso 0.01600 0.05470 0.78000 1.000 0.0569
H272 H Uiso 0.13490 0.07580 0.79870 1.000 0.0569
H273 H Uiso 0.04980 0.07750 0.70580 1.000 0.0569
H281 H Uiso 0.25780 0.08820 0.67970 1.000 0.0606
H282 H Uiso 0.38370 0.07040 0.68780 1.000 0.0606
H283 H Uiso 0.29360 0.07060 0.59700 1.000 0.0606
H341 H Uiso -0.27820 -0.04200 0.70670 1.000 0.0707
H342 H Uiso -0.32840 -0.00970 0.74060 1.000 0.0707
H343 H Uiso -0.21340 -0.00910 0.69370 1.000 0.0707
H351 H Uiso -0.13440 -0.10140 0.86060 1.000 0.0723
H352 H Uiso -0.26060 -0.08810 0.81260 1.000 0.0723
H353 H Uiso -0.14750 -0.08780 0.76370 1.000 0.0723
H411 H Uiso -0.04750 -0.12700 0.49880 1.000 0.0710
H412 H Uiso -0.08010 -0.11200 0.58590 1.000 0.0710
H413 H Uiso -0.17330 -0.10970 0.49670 1.000 0.0710
H421 H Uiso 0.19190 -0.09330 0.40470 1.000 0.0766
H422 H Uiso 0.15920 -0.11580 0.47970 1.000 0.0766
H423 H Uiso 0.07240 -0.11410 0.38750 1.000 0.0766
H981 H Uiso 0.66650 0.51810 0.05720 1.000 0.0600
H982 H Uiso 0.56960 0.52010 0.12050 1.000 0.0600
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 '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'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Se1 C5 93.8(4) . . . yes
C3 Se4 C5 93.6(4) . . . yes
C6 Se7 C8 93.6(3) . . . yes
C6 Se10 C9 93.4(3) . . . yes
C16 Se15 C19 93.2(4) . . . yes
C16 Se17 C18 93.5(4) . . . yes
C22 Se23 C24 93.8(4) . . . yes
C22 Se26 C25 93.2(3) . . . yes
C30 Se29 C33 93.4(4) . . . yes
C30 Se31 C32 94.7(4) . . . yes
C37 Se36 C40 94.4(4) . . . yes
C38 Se39 C40 93.9(4) . . . yes
N47 Cr43 N98 87.1(3) . . . yes
N44 Cr43 N47 92.9(3) . . . yes
N47 Cr43 N91 88.9(3) . . . yes
N44 Cr43 N98 94.0(3) . . . yes
N47 Cr43 N65 90.4(3) . . . yes
N44 Cr43 N65 91.9(3) . . . yes
N65 Cr43 N98 173.8(3) . . . yes
N68 Cr43 N91 85.4(3) . . . yes
N68 Cr43 N98 89.6(3) . . . yes
N91 Cr43 N98 79.3(3) . . . yes
N44 Cr43 N91 172.9(3) . . . yes
N44 Cr43 N68 92.5(3) . . . yes
N65 Cr43 N68 92.3(4) . . . yes
N65 Cr43 N91 95.0(3) . . . yes
N47 Cr43 N68 173.9(3) . . . yes
N54 Cr50 N84 171.1(3) . . . yes
N57 Cr50 N62 90.1(3) . . . yes
N75 Cr50 N84 79.3(3) . . . yes
N57 Cr50 N84 92.3(3) . . . yes
N62 Cr50 N75 85.7(3) . . . yes
N62 Cr50 N84 91.5(3) . . . yes
N54 Cr50 N75 92.4(3) . . . yes
N51 Cr50 N54 91.1(3) . . . yes
N51 Cr50 N57 93.6(3) . . . yes
N57 Cr50 N75 170.4(3) . . . yes
N54 Cr50 N62 91.0(3) . . . yes
N51 Cr50 N62 175.6(3) . . . yes
N51 Cr50 N84 85.8(3) . . . yes
N54 Cr50 N57 96.2(3) . . . yes
N51 Cr50 N75 90.4(3) . . . yes
Cr43 N44 C45 172.3(8) . . . yes
Cr43 N47 C48 174.5(7) . . . yes
Cr43 N65 C64 148.6(9) . . . yes
Cr43 N68 C67 161.9(8) . . . yes
C90 N91 C92 117.5(8) . . . yes
Cr43 N91 C90 128.2(7) . . . yes
Cr43 N91 C92 114.2(6) . . . yes
Cr43 N98 C97 129.3(6) . . . yes
Cr43 N98 C93 114.4(5) . . . yes
C93 N98 C97 116.3(7) . . . yes
Cr50 N51 C52 171.4(7) . . . yes
Cr50 N54 C55 163.9(8) . . . yes
Cr50 N57 C58 152.1(7) . . . yes
Cr50 N62 C61 171.9(7) . . . yes
C74 N75 C76 118.0(7) . . . yes
Cr50 N75 C76 114.3(5) . . . yes
Cr50 N75 C74 127.6(6) . . . yes
C77 N84 C83 117.8(7) . . . yes
Cr50 N84 C77 113.0(5) . . . yes
Cr50 N84 C83 129.2(6) . . . yes
S46 C45 N44 178.9(9) . . . yes
S49 C48 N47 178.3(8) . . . yes
S63 C64 N65 179.3(11) . . . yes
S66 C67 N68 177.4(9) . . . yes
C86 C85 C94 121.1(11) . . . no
C85 C86 C87 121.0(9) . . . no
C86 C87 C92 119.7(10) . . . no
C86 C87 C88 124.0(9) . . . no
C88 C87 C92 116.3(10) . . . no
C87 C88 C89 120.3(11) . . . no
C88 C89 C90 120.1(12) . . . no
N91 C90 C89 120.9(10) . . . yes
N91 C92 C87 124.6(9) . . . yes
C87 C92 C93 119.1(9) . . . no
N91 C92 C93 116.3(8) . . . yes
N98 C93 C92 115.7(7) . . . yes
C92 C93 C94 120.5(8) . . . no
N98 C93 C94 123.8(8) . . . yes
C93 C94 C95 116.7(9) . . . no
C85 C94 C93 118.4(9) . . . no
C85 C94 C95 125.0(10) . . . no
C94 C95 C96 119.9(10) . . . no
C95 C96 C97 118.5(9) . . . no
N98 C97 C96 124.8(9) . . . yes
C86 C85 H851 121.37 . . . no
C94 C85 H851 117.55 . . . no
C85 C86 H861 117.63 . . . no
C87 C86 H861 121.29 . . . no
C89 C88 H881 119.52 . . . no
C87 C88 H881 120.19 . . . no
C88 C89 H891 121.18 . . . no
C90 C89 H891 118.68 . . . no
N91 C90 H901 118.08 . . . no
C89 C90 H901 121.04 . . . no
C94 C95 H951 118.77 . . . no
C96 C95 H951 121.26 . . . no
C95 C96 H961 121.51 . . . no
C97 C96 H961 119.93 . . . no
N98 C97 H971 118.06 . . . no
C96 C97 H971 117.18 . . . no
S53 C52 N51 177.7(9) . . . yes
S56 C55 N54 178.4(9) . . . yes
S59 C58 N57 177.7(9) . . . yes
S60 C61 N62 179.5(8) . . . yes
C72 C71 C76 115.7(9) . . . no
C76 C71 C80 120.4(9) . . . no
C72 C71 C80 123.9(8) . . . no
C71 C72 C73 119.3(8) . . . no
C72 C73 C74 120.4(9) . . . no
N75 C74 C73 121.4(9) . . . yes
C71 C76 C77 119.3(8) . . . no
N75 C76 C77 115.6(7) . . . yes
N75 C76 C71 125.0(9) . . . yes
N84 C77 C78 122.7(7) . . . yes
N84 C77 C76 117.8(7) . . . yes
C76 C77 C78 119.5(8) . . . no
C77 C78 C81 117.3(9) . . . no
C77 C78 C79 118.8(9) . . . no
C79 C78 C81 123.8(9) . . . no
C78 C79 C80 121.1(9) . . . no
C71 C80 C79 120.8(8) . . . no
C78 C81 C82 120.3(10) . . . no
C81 C82 C83 118.5(9) . . . no
N84 C83 C82 123.3(9) . . . yes
C71 C72 H721 121.57 . . . no
C73 C72 H721 119.10 . . . no
C74 C73 H731 120.29 . . . no
C72 C73 H731 119.26 . . . no
C73 C74 H741 119.01 . . . no
N75 C74 H741 119.63 . . . no
C78 C79 H791 118.69 . . . no
C80 C79 H791 120.22 . . . no
C71 C80 H801 119.38 . . . no
C79 C80 H801 119.79 . . . no
C78 C81 H811 118.91 . . . no
C82 C81 H811 120.75 . . . no
C83 C82 H821 120.00 . . . no
C81 C82 H821 121.53 . . . no
N84 C83 H831 118.23 . . . no
C82 C83 H831 118.42 . . . no
Se1 C2 C14 115.4(7) . . . yes
C3 C2 C14 125.4(8) . . . no
Se1 C2 C3 119.1(7) . . . yes
Se4 C3 C13 115.0(7) . . . yes
Se4 C3 C2 117.7(6) . . . yes
C2 C3 C13 127.3(8) . . . no
Se4 C5 C6 122.3(6) . . . yes
Se1 C5 Se4 115.7(4) . . . yes
Se1 C5 C6 122.0(6) . . . yes
Se7 C6 Se10 115.8(4) . . . yes
Se7 C6 C5 121.9(6) . . . yes
Se10 C6 C5 122.2(6) . . . yes
C9 C8 C12 126.1(7) . . . no
Se7 C8 C9 117.8(6) . . . yes
Se7 C8 C12 116.1(6) . . . yes
Se10 C9 C8 119.3(6) . . . yes
Se10 C9 C11 116.4(6) . . . yes
C8 C9 C11 124.2(7) . . . no
C9 C11 H113 109.94 . . . no
H112 C11 H113 109.05 . . . no
H111 C11 H112 109.28 . . . no
H111 C11 H113 110.55 . . . no
C9 C11 H112 108.20 . . . no
C9 C11 H111 109.79 . . . no
H121 C12 H122 111.12 . . . no
C8 C12 H121 109.86 . . . no
H122 C12 H123 109.05 . . . no
C8 C12 H123 107.67 . . . no
H121 C12 H123 109.25 . . . no
C8 C12 H122 109.83 . . . no
C3 C13 H133 109.04 . . . no
H132 C13 H133 108.09 . . . no
C3 C13 H132 109.36 . . . no
C3 C13 H131 110.63 . . . no
H131 C13 H133 109.77 . . . no
H131 C13 H132 109.89 . . . no
H141 C14 H142 107.97 . . . no
C2 C14 H143 111.01 . . . no
H141 C14 H143 112.51 . . . no
C2 C14 H141 110.36 . . . no
H142 C14 H143 108.33 . . . no
C2 C14 H142 106.38 . . . no
Se15 C16 Se17 116.2(4) . . . yes
Se15 C16 C22 121.6(6) . . . yes
Se17 C16 C22 122.1(6) . . . yes
Se17 C18 C19 119.8(7) . . . yes
Se17 C18 C21 116.7(8) . . . yes
C19 C18 C21 123.5(9) . . . no
Se15 C19 C20 115.1(8) . . . yes
C18 C19 C20 127.6(9) . . . no
Se15 C19 C18 117.3(7) . . . yes
Se23 C22 Se26 116.1(4) . . . yes
Se26 C22 C16 121.0(6) . . . yes
Se23 C22 C16 122.9(6) . . . yes
Se23 C24 C25 118.8(6) . . . yes
C25 C24 C28 126.6(8) . . . no
Se23 C24 C28 114.6(6) . . . yes
Se26 C25 C27 113.8(6) . . . yes
C24 C25 C27 128.1(8) . . . no
Se26 C25 C24 118.1(6) . . . yes
H201 C20 H203 109.95 . . . no
H202 C20 H203 110.85 . . . no
C19 C20 H201 108.56 . . . no
H201 C20 H202 108.48 . . . no
C19 C20 H203 109.87 . . . no
C19 C20 H202 109.08 . . . no
C18 C21 H211 109.10 . . . no
C18 C21 H213 109.47 . . . no
H211 C21 H213 112.07 . . . no
C18 C21 H212 106.79 . . . no
H212 C21 H213 109.78 . . . no
H211 C21 H212 109.48 . . . no
C25 C27 H272 108.25 . . . no
C25 C27 H273 109.36 . . . no
C25 C27 H271 108.34 . . . no
H272 C27 H273 110.46 . . . no
H271 C27 H273 110.60 . . . no
H271 C27 H272 109.78 . . . no
C24 C28 H282 110.10 . . . no
C24 C28 H283 110.32 . . . no
H281 C28 H282 107.99 . . . no
H281 C28 H283 109.30 . . . no
H282 C28 H283 109.62 . . . no
C24 C28 H281 109.47 . . . no
Se29 C30 C30 121.5(7) . . 3_557 yes
Se31 C30 C30 125.7(7) . . 3_557 yes
Se29 C30 Se31 112.8(5) . . . yes
C33 C32 C35 125.9(9) . . . no
Se31 C32 C33 119.2(7) . . . yes
Se31 C32 C35 114.9(7) . . . yes
C32 C33 C34 126.4(8) . . . no
Se29 C33 C34 113.8(6) . . . yes
Se29 C33 C32 119.8(7) . . . yes
C33 C34 H342 110.01 . . . no
C33 C34 H341 110.76 . . . no
H341 C34 H343 108.55 . . . no
C33 C34 H343 110.60 . . . no
H341 C34 H342 108.55 . . . no
H342 C34 H343 108.31 . . . no
C32 C35 H352 110.56 . . . no
C32 C35 H353 110.49 . . . no
H351 C35 H353 108.14 . . . no
H352 C35 H353 109.91 . . . no
H351 C35 H352 107.87 . . . no
C32 C35 H351 109.81 . . . no
Se36 C37 C38 117.6(7) . . . yes
Se36 C37 C42 115.7(7) . . . yes
C38 C37 C42 126.6(8) . . . no
Se39 C38 C37 119.2(7) . . . yes
Se39 C38 C41 115.9(7) . . . yes
C37 C38 C41 124.8(8) . . . no
Se36 C40 Se39 114.6(4) . . . yes
Se36 C40 C40 123.1(6) . . 3_556 yes
Se39 C40 C40 122.3(6) . . 3_556 yes
C38 C41 H411 109.30 . . . no
C38 C41 H412 109.47 . . . no
C38 C41 H413 110.04 . . . no
H411 C41 H412 109.58 . . . no
H411 C41 H413 109.16 . . . no
H412 C41 H413 109.28 . . . no
C37 C42 H421 108.93 . . . no
C37 C42 H422 109.04 . . . no
C37 C42 H423 108.87 . . . no
H421 C42 H422 110.15 . . . no
H421 C42 H423 109.85 . . . no
H422 C42 H423 109.98 . . . no
H981 C98 H982 100.66 . . . no
C99 C98 H981 119.59 3_665 . . no
C99 C98 H982 117.42 3_665 . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C5 1.849(8) . . yes
Se1 C2 1.875(9) . . yes
Se4 C5 1.862(8) . . yes
Se4 C3 1.892(8) . . yes
Se7 C6 1.864(8) . . yes
Se7 C8 1.879(8) . . yes
Se10 C9 1.874(8) . . yes
Se10 C6 1.850(8) . . yes
Se15 C16 1.850(8) . . yes
Se15 C19 1.887(9) . . yes
Se17 C16 1.840(8) . . yes
Se17 C18 1.849(9) . . yes
Se23 C24 1.869(8) . . yes
Se23 C22 1.843(8) . . yes
Se26 C22 1.860(8) . . yes
Se26 C25 1.887(8) . . yes
Se29 C33 1.891(9) . . yes
Se29 C30 1.932(9) . . yes
Se31 C30 1.891(9) . . yes
Se31 C32 1.882(10) . . yes
Se36 C40 1.877(8) . . yes
Se36 C37 1.899(9) . . yes
Se39 C38 1.890(9) . . yes
Se39 C40 1.881(8) . . yes
Cr43 N44 1.987(8) . . yes
Cr43 N65 1.987(8) . . yes
Cr43 N91 2.063(8) . . yes
Cr43 N47 1.986(7) . . yes
Cr43 N98 2.051(7) . . yes
Cr43 N68 1.993(8) . . yes
Cr50 N57 1.994(8) . . yes
Cr50 N84 2.084(7) . . yes
Cr50 N75 2.087(7) . . yes
Cr50 N54 1.980(8) . . yes
Cr50 N62 1.988(7) . . yes
Cr50 N51 1.978(7) . . yes
S46 C45 1.609(9) . . yes
S49 C48 1.610(9) . . yes
S63 C64 1.616(13) . . yes
S66 C67 1.588(10) . . yes
S53 C52 1.602(9) . . yes
S56 C55 1.597(10) . . yes
S59 C58 1.615(10) . . yes
S60 C61 1.603(9) . . yes
N44 C45 1.147(12) . . yes
N47 C48 1.155(11) . . yes
N65 C64 1.161(15) . . yes
N68 C67 1.164(12) . . yes
N91 C92 1.350(12) . . yes
N91 C90 1.344(14) . . yes
N98 C97 1.328(11) . . yes
N98 C93 1.362(11) . . yes
N51 C52 1.155(11) . . yes
N54 C55 1.159(13) . . yes
N57 C58 1.171(12) . . yes
N62 C61 1.160(11) . . yes
N75 C74 1.328(11) . . yes
N75 C76 1.359(11) . . yes
N84 C83 1.328(11) . . yes
N84 C77 1.364(11) . . yes
C85 C86 1.349(18) . . no
C85 C94 1.431(16) . . no
C86 C87 1.421(17) . . no
C87 C92 1.390(12) . . no
C87 C88 1.388(18) . . no
C88 C89 1.355(19) . . no
C89 C90 1.405(18) . . no
C92 C93 1.436(12) . . no
C93 C94 1.398(13) . . no
C94 C95 1.422(15) . . no
C95 C96 1.352(18) . . no
C96 C97 1.394(14) . . no
C85 H851 1.0042 . . no
C86 H861 1.0020 . . no
C88 H881 1.0036 . . no
C89 H891 1.0021 . . no
C90 H901 1.0103 . . no
C95 H951 1.0017 . . no
C96 H961 1.0033 . . no
C97 H971 0.9879 . . no
C71 C80 1.405(16) . . no
C71 C76 1.393(12) . . no
C71 C72 1.420(15) . . no
C72 C73 1.376(15) . . no
C73 C74 1.406(12) . . no
C76 C77 1.436(12) . . no
C77 C78 1.410(12) . . no
C78 C81 1.389(15) . . no
C78 C79 1.426(12) . . no
C79 C80 1.357(16) . . no
C81 C82 1.376(18) . . no
C82 C83 1.399(14) . . no
C72 H721 1.0005 . . no
C73 H731 0.9992 . . no
C74 H741 0.9993 . . no
C79 H791 0.9926 . . no
C80 H801 1.0244 . . no
C81 H811 1.0003 . . no
C82 H821 1.0243 . . no
C83 H831 1.0057 . . no
C2 C14 1.500(13) . . no
C2 C3 1.349(13) . . no
C3 C13 1.477(13) . . no
C5 C6 1.419(11) . . no
C8 C12 1.497(12) . . no
C8 C9 1.351(12) . . no
C9 C11 1.503(12) . . no
C11 H111 0.9912 . . no
C11 H113 0.9943 . . no
C11 H112 1.0102 . . no
C12 H122 0.9917 . . no
C12 H121 0.9889 . . no
C12 H123 1.0146 . . no
C13 H131 0.9869 . . no
C13 H133 1.0099 . . no
C13 H132 1.0073 . . no
C14 H141 0.9851 . . no
C14 H143 0.9805 . . no
C14 H142 1.0339 . . no
C16 C22 1.418(11) . . no
C18 C21 1.523(16) . . no
C18 C19 1.345(15) . . no
C19 C20 1.495(16) . . no
C24 C25 1.351(12) . . no
C24 C28 1.504(12) . . no
C25 C27 1.477(12) . . no
C20 H201 1.0112 . . no
C20 H203 0.9833 . . no
C20 H202 1.0010 . . no
C21 H211 0.9880 . . no
C21 H213 0.9818 . . no
C21 H212 1.0138 . . no
C27 H273 0.9891 . . no
C27 H272 0.9986 . . no
C27 H271 0.9989 . . no
C28 H282 1.0065 . . no
C28 H281 1.0115 . . no
C28 H283 0.9903 . . no
C30 C30 1.303(13) . 3_557 no
C32 C33 1.326(12) . . no
C32 C35 1.552(13) . . no
C33 C34 1.515(15) . . no
C34 H341 1.0054 . . no
C34 H342 1.0087 . . no
C34 H343 1.0068 . . no
C35 H352 0.9993 . . no
C35 H353 0.9958 . . no
C35 H351 1.0206 . . no
C37 C38 1.360(13) . . no
C37 C42 1.477(13) . . no
C38 C41 1.520(13) . . no
C40 C40 1.377(12) . 3_556 no
C41 H411 0.9978 . . no
C41 H412 0.9988 . . no
C41 H413 1.0039 . . no
C42 H421 0.9954 . . no
C42 H422 0.9950 . . no
C42 H423 0.9986 . . no
C98 C99 1.70(2) . 3_665 no
C98 H981 1.0479 . . no
C98 H982 1.0735 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Se1 Se10 3.3841(19) . . no
Se1 Se17 3.691(2) . . no
Se1 Se31 3.864(2) . . no
Se1 Se7 3.970(2) . . no
Se4 Se15 3.636(2) . . no
Se4 C9 3.790(8) . . no
Se4 Se7 3.3995(19) . . no
Se4 Se10 3.955(2) . . no
Se7 S46 3.699(4) . . no
Se7 Se4 3.3995(19) . . no
Se7 C24 3.798(8) . . no
Se7 Se1 3.970(2) . . no
Se7 Se23 3.690(2) . . no
Se10 C30 3.555(10) . 3_557 no
Se10 Se4 3.955(2) . . no
Se10 Se29 3.966(2) . 3_557 no
Se10 Se31 3.695(2) . 3_557 no
Se10 C25 3.691(8) . . no
Se10 Se1 3.3841(19) . . no
Se10 Se26 3.683(2) . . no
Se15 Se36 3.989(2) . . no
Se15 Se23 3.3908(19) . . no
Se15 C3 3.781(8) . . no
Se15 Se4 3.636(2) . . no
Se15 S63 3.591(4) . . no
Se17 C38 3.776(8) . . no
Se17 C35 3.713(12) . . no
Se17 Se39 3.876(2) . . no
Se17 C2 3.726(9) . . no
Se17 Se26 3.3538(19) . . no
Se17 Se1 3.691(2) . . no
Se23 Se15 3.3908(19) . . no
Se23 C99 3.624(14) . 4_555 no
Se23 Se39 3.997(2) . 3_556 no
Se23 C98 3.749(14) . 4_555 no
Se23 Se7 3.690(2) . . no
Se26 Se36 3.985(2) . 3_556 no
Se26 Se10 3.683(2) . . no
Se26 Se17 3.3538(19) . . no
Se26 Se29 3.583(2) . . no
Se26 C33 3.669(10) . . no
Se29 S59 3.749(3) . . no
Se29 S46 3.799(4) . . no
Se29 Se26 3.583(2) . . no
Se29 Se10 3.966(2) . . no
Se29 Se31 3.418(2) . 3_557 no
Se31 Se29 3.418(2) . 3_557 no
Se31 C58 3.439(9) . . no
Se31 S59 3.589(3) . . no
Se31 Se10 3.695(2) . . no
Se31 Se1 3.864(2) . . no
Se36 Se15 3.989(2) . . no
Se36 S46 3.712(4) . . no
Se36 C25 3.773(8) . . no
Se36 Se26 3.985(2) . . no
Se36 Se39 3.4064(19) . 3_556 no
Se39 Se36 3.4064(19) . 3_556 no
Se39 Se17 3.876(2) . . no
Se39 Se23 3.997(2) . . no
Se39 C24 3.714(8) . . no
Se4 H352 3.1564 . 1_655 no
Se7 H342 3.1535 . 1_655 no
Se17 H412 3.2501 . . no
Se17 H353 3.0602 . . no
Se23 H982 3.2894 . 4_555 no
Se29 H271 3.0359 . . no
Se31 H111 2.8565 . . no
Se36 H343 3.2912 . 3_556 no
Se39 H283 3.1235 . . no
Se39 H981 2.9718 . . no
Se39 H343 3.2865 . . no
S46 Se36 3.712(4) . . no
S46 C34 3.527(9) . 3_556 no
S46 C99 3.332(15) . 2_645 no
S46 S59 3.728(5) . 4_444 no
S46 Se29 3.799(4) . 3_556 no
S46 Se7 3.699(4) . 3_656 no
S49 C82 3.612(12) . 4_544 no
S49 C83 3.514(10) . 4_544 no
S53 C88 3.656(14) . . no
S53 C97 3.496(9) . 4_545 no
S53 C96 3.373(11) . 4_545 no
S53 C95 3.578(12) . 4_545 no
S56 C80 3.656(12) . 4_544 no
S56 S63 3.679(6) . 4_544 no
S56 C64 3.481(12) . 4_544 no
S59 S46 3.728(5) . 4_645 no
S59 Se31 3.589(3) . 4_644 no
S59 Se29 3.749(3) . 2_646 no
S60 C87 3.334(10) . 1_655 no
S60 C88 3.591(12) . 1_655 no
S60 C86 3.316(13) . 1_655 no
S63 Se15 3.591(4) . . no
S63 S56 3.679(6) . 4_545 no
S63 C99 3.438(14) . 2_645 no
S63 C98 3.361(18) . 4_555 no
S66 C71 3.320(10) . 1_455 no
S66 C72 3.595(10) . 1_455 no
S66 C80 3.495(13) . 1_455 no
S46 H121 2.8321 . 3_656 no
S46 H421 2.8626 . . no
S46 H342 2.9954 . 3_556 no
S46 H343 3.1625 . 3_556 no
S49 H281 2.9107 . 3_656 no
S49 H721 3.1343 . . no
S49 H731 3.1030 . . no
S53 H881 2.9812 . . no
S53 H122 3.1920 . 2_646 no
S53 H142 3.1459 . 4_544 no
S53 H132 3.1692 . 4_544 no
S56 H801 3.0734 . 4_544 no
S56 H861 3.1965 . . no
S59 H831 2.9865 . . no
S59 H141 2.9255 . 4_644 no
S59 H971 2.9902 . 4_645 no
S59 H271 3.1944 . 2_646 no
S60 H212 2.8971 . 4_644 no
S60 H811 3.0322 . 4_544 no
S63 H982 3.1250 . 4_555 no
S63 H201 3.0632 . . no
S63 H341 2.9986 . 1_655 no
S66 H203 2.8923 . . no
S66 H821 3.1382 . 4_444 no
N44 H971 2.6503 . . no
N51 H881 2.8672 . . no
N54 H351 2.9066 . 4_644 no
N54 H741 2.6011 . . no
N57 H831 2.6279 . . no
N62 H961 2.6957 . 4_645 no
N65 H201 2.8354 . . no
N65 H901 2.6730 . . no
C2 Se17 3.726(9) . . no
C3 Se15 3.781(8) . . no
C5 C22 3.551(11) . . no
C9 Se4 3.790(8) . . no
C11 C52 3.587(12) . . no
C12 C45 3.424(12) . . no
C20 C67 3.539(14) . . no
C20 C64 3.592(17) . . no
C22 C5 3.551(11) . . no
C24 Se7 3.798(8) . . no
C24 Se39 3.714(8) . 3_556 no
C25 Se10 3.691(8) . . no
C25 Se36 3.773(8) . 3_556 no
C28 C48 3.543(12) . . no
C30 Se10 3.555(10) . . no
C33 Se26 3.669(10) . . no
C34 S46 3.527(9) . . no
C34 C98 3.152(18) . . no
C35 C55 3.545(12) . . no
C35 Se17 3.713(12) . . no
C38 Se17 3.776(8) . . no
C42 C45 3.551(15) . . no
C45 C12 3.424(12) . 3_656 no
C45 C42 3.551(15) . . no
C48 C28 3.543(12) . 3_656 no
C52 C88 3.434(16) . . no
C52 C11 3.587(12) . 2_646 no
C55 C74 3.501(12) . . no
C55 C35 3.545(12) . 4_644 no
C58 Se31 3.439(9) . 4_644 no
C58 C83 3.243(13) . . no
C61 C96 3.484(13) . 4_645 no
C64 S56 3.481(12) . 4_545 no
C64 C20 3.592(17) . . no
C67 C20 3.539(14) . . no
C71 S66 3.320(10) . 1_655 no
C72 C89 3.521(15) . . no
C72 S66 3.595(10) . 1_655 no
C72 C90 3.324(14) . . no
C73 C89 3.542(16) . . no
C73 C88 3.534(15) . . no
C74 C88 3.297(15) . . no
C74 C55 3.501(12) . . no
C80 S56 3.656(12) . 4_545 no
C80 S66 3.495(13) . 1_655 no
C82 S49 3.612(12) . 4_545 no
C83 C58 3.243(13) . . no
C83 S49 3.514(10) . 4_545 no
C83 C97 3.528(13) . 4_645 no
C83 C96 3.304(14) . 4_645 no
C86 S60 3.316(13) . 1_455 no
C87 S60 3.334(10) . 1_455 no
C88 S53 3.656(14) . . no
C88 C74 3.297(15) . . no
C88 C52 3.434(16) . . no
C88 C73 3.534(15) . . no
C88 S60 3.591(12) . 1_455 no
C89 C73 3.542(16) . . no
C89 C72 3.521(15) . . no
C90 C72 3.324(14) . . no
C95 S53 3.578(12) . 4_544 no
C96 C83 3.304(14) . 4_444 no
C96 C61 3.484(13) . 4_444 no
C96 S53 3.373(11) . 4_544 no
C97 C83 3.528(13) . 4_444 no
C97 S53 3.496(9) . 4_544 no
C98 C98 2.59(2) . 3_665 no
C98 C99 1.91(2) . . no
C98 S63 3.361(18) . . no
C98 Se23 3.749(14) . . no
C98 C34 3.152(18) . . no
C99 Se23 3.624(14) . . no
C99 S46 3.332(15) . . no
C99 S63 3.438(14) . . no
C99 C99 2.525(19) . 3_665 no
C99 C98 1.91(2) . . no
C2 H122 2.8898 . . no
C3 H112 2.9074 . . no
C8 H282 3.0806 . . no
C9 H272 2.9433 . . no
C11 H123 3.0643 . . no
C11 H272 2.7626 . . no
C11 H122 3.0041 . . no
C12 H113 3.0045 . . no
C12 H112 3.0629 . . no
C12 H282 2.9960 . . no
C13 H112 2.9323 . . no
C13 H143 3.0481 . . no
C13 H142 3.0977 . . no
C14 H132 3.0636 . . no
C14 H122 3.0009 . . no
C14 H133 3.0970 . . no
C18 H143 3.0892 . . no
C19 H422 3.0303 . . no
C19 H133 2.9484 . . no
C20 H212 3.0543 . . no
C20 H133 2.8187 . . no
C20 H213 3.0322 . . no
C21 H202 3.0799 . . no
C21 H143 2.9741 . . no
C21 H791 3.0651 . 1_455 no
C21 H203 3.0881 . . no
C27 H281 2.7420 . . no
C34 H981 2.8019 . . no
C34 H982 2.4729 . . no
C35 H341 2.7127 . . no
C37 H273 2.7684 . . no
C41 H423 3.0804 . . no
C41 H422 3.0663 . . no
C42 H411 2.6721 . . no
C42 H273 2.9215 . . no
C45 H282 3.0808 . 3_656 no
C45 H421 2.6110 . . no
C45 H121 2.6743 . 3_656 no
C48 H731 3.0487 . . no
C48 H281 2.7434 . 3_656 no
C48 H721 2.8676 . . no
C52 H881 2.6041 . . no
C52 H132 3.0582 . 4_544 no
C55 H351 3.0667 . 4_644 no
C55 H741 2.7115 . . no
C58 H831 2.4288 . . no
C58 H141 2.6833 . 4_644 no
C61 H961 2.7578 . 4_645 no
C61 H212 2.9327 . 4_644 no
C61 H143 3.0508 . 4_644 no
C61 H811 3.0620 . 4_544 no
C61 H951 3.0109 . 4_645 no
C64 H201 2.5998 . . no
C67 H203 2.6534 . . no
C67 H821 2.7291 . 4_444 no
C79 H213 3.0648 . 1_655 no
C80 H213 2.9545 . 1_655 no
C98 H341 2.9394 . . no
C98 H342 2.9488 . . no
C98 H343 2.9750 . . no
C99 H981 2.5588 . . no
C99 H982 2.5626 . . no
H111 Se31 2.8565 . 3_557 no
H112 C13 2.9323 . . no
H112 C3 2.9074 . . no
H112 C12 3.0629 . . no
H112 H132 2.5069 . . no
H113 C12 3.0045 . . no
H113 H272 2.3153 . . no
H121 C45 2.6743 . . no
H121 S46 2.8321 . . no
H122 C11 3.0041 . . no
H122 C2 2.8898 . . no
H122 C14 3.0009 . . no
H122 S53 3.1920 . . no
H122 H142 2.4032 . . no
H123 C11 3.0643 . . no
H123 H282 2.4812 . . no
H131 H352 2.2345 . 1_655 no
H132 C52 3.0582 . 4_545 no
H132 H112 2.5069 . . no
H132 S53 3.1692 . 4_545 no
H132 C14 3.0636 . . no
H133 H202 2.1792 . . no
H133 C20 2.8187 . . no
H133 C14 3.0970 . . no
H133 C19 2.9484 . . no
H141 S59 2.9255 . . no
H141 C58 2.6833 . . no
H142 S53 3.1459 . 4_545 no
H142 H961 2.5697 . . no
H142 H122 2.4032 . . no
H142 C13 3.0977 . . no
H143 H212 2.3200 . . no
H143 C61 3.0508 . . no
H143 C13 3.0481 . . no
H143 C18 3.0892 . . no
H143 C21 2.9741 . . no
H201 N65 2.8354 . . no
H201 S63 3.0632 . . no
H201 C64 2.5998 . . no
H202 C21 3.0799 . . no
H202 H133 2.1792 . . no
H203 C21 3.0881 . . no
H203 C67 2.6534 . . no
H203 S66 2.8923 . . no
H212 C61 2.9327 . . no
H212 C20 3.0543 . . no
H212 H143 2.3200 . . no
H212 S60 2.8971 . . no
H213 H801 2.4948 . 1_455 no
H213 C80 2.9545 . 1_455 no
H213 C79 3.0648 . 1_455 no
H213 C20 3.0322 . . no
H271 S59 3.1944 . . no
H271 Se29 3.0359 . . no
H272 C11 2.7626 . . no
H272 C9 2.9433 . . no
H272 H113 2.3153 . . no
H273 H423 2.4451 . 3_556 no
H273 C37 2.7684 . 3_556 no
H273 H281 2.5542 . . no
H273 C42 2.9215 . 3_556 no
H281 C48 2.7434 . . no
H281 H273 2.5542 . . no
H281 S49 2.9107 . . no
H281 C27 2.7420 . . no
H282 C8 3.0806 . . no
H282 H123 2.4812 . . no
H282 C45 3.0808 . . no
H282 C12 2.9960 . . no
H283 Se39 3.1235 . 3_556 no
H283 H413 2.5090 . 3_556 no
H341 H982 2.2480 . . no
H341 S63 2.9986 . . no
H341 H981 2.5719 . . no
H341 H352 2.5910 . . no
H341 H353 2.5574 . . no
H341 C98 2.9394 . . no
H341 C35 2.7127 . . no
H342 S46 2.9954 . . no
H342 H982 2.1166 . . no
H342 C98 2.9488 . . no
H342 Se7 3.1535 . . no
H343 Se39 3.2865 . . no
H343 S46 3.1625 . . no
H343 C98 2.9750 . . no
H343 Se36 3.2912 . 3_556 no
H343 H981 2.4030 . . no
H351 C55 3.0667 . . no
H351 N54 2.9066 . . no
H352 Se4 3.1564 . . no
H352 H341 2.5910 . . no
H352 H131 2.2345 . . no
H353 Se17 3.0602 . . no
H353 H341 2.5574 . . no
H411 C42 2.6721 . . no
H411 H422 2.5097 . . no
H411 H423 2.4925 . . no
H412 Se17 3.2501 . . no
H413 H283 2.5090 . . no
H421 S46 2.8626 . . no
H421 C45 2.6110 . . no
H422 C19 3.0303 . . no
H422 C41 3.0663 . . no
H422 H411 2.5097 . . no
H423 C41 3.0804 . . no
H423 H411 2.4925 . . no
H423 H273 2.4451 . . no
H721 C48 2.8676 . . no
H721 H801 2.5796 . . no
H721 S49 3.1343 . . no
H731 S49 3.1030 . . no
H731 C48 3.0487 . . no
H741 C55 2.7115 . . no
H741 N54 2.6011 . . no
H791 H811 2.5094 . . no
H791 C21 3.0651 . 1_655 no
H801 H721 2.5796 . . no
H801 S56 3.0734 . 4_545 no
H801 H213 2.4948 . 1_655 no
H811 H791 2.5094 . . no
H811 C61 3.0620 . 4_545 no
H811 S60 3.0322 . 4_545 no
H821 S66 3.1382 . 4_645 no
H821 C67 2.7291 . 4_645 no
H831 C58 2.4288 . . no
H831 N57 2.6279 . . no
H831 S59 2.9865 . . no
H851 H951 2.5542 . . no
H861 S56 3.1965 . . no
H861 H881 2.5787 . . no
H881 N51 2.8672 . . no
H881 S53 2.9812 . . no
H881 C52 2.6041 . . no
H881 H861 2.5787 . . no
H901 N65 2.6730 . . no
H951 C61 3.0109 . 4_444 no
H951 H851 2.5542 . . no
H961 N62 2.6957 . 4_444 no
H961 H142 2.5697 . 1_554 no
H961 C61 2.7578 . 4_444 no
H971 S59 2.9902 . 4_444 no
H971 N44 2.6503 . . no
H981 C99 2.5588 . . no
H981 Se39 2.9718 . . no
H981 C34 2.8019 . . no
H981 H341 2.5719 . . no
H981 H343 2.4030 . . no
H982 C99 2.5626 . . no
H982 Se23 3.2894 . . no
H982 S63 3.1250 . . no
H982 C34 2.4729 . . no
H982 H341 2.2480 . . no
H982 H342 2.1166 . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C11 H111 Se31 0.9912 2.8565 3.830(9) 167.56 3_557 yes
C12 H121 S46 0.9889 2.8321 3.729(9) 151.21 . yes
C42 H421 S46 0.9954 2.8626 3.825(11) 162.76 . yes
C74 H741 N54 0.9993 2.6011 3.126(12) 112.70 . yes
C83 H831 N57 1.0057 2.6279 3.159(12) 112.96 . yes
C98 H981 Se39 1.0479 2.9718 4.005(15) 168.73 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 Se1 C2 C3 -0.4(7) . . . . no
C5 Se1 C2 C14 -179.7(7) . . . . no
C2 Se1 C5 Se4 1.7(5) . . . . no
C2 Se1 C5 C6 -177.4(7) . . . . no
C3 Se4 C5 Se1 -2.1(5) . . . . no
C3 Se4 C5 C6 177.0(7) . . . . no
C5 Se4 C3 C13 -179.9(7) . . . . no
C5 Se4 C3 C2 1.9(7) . . . . no
C8 Se7 C6 C5 178.2(7) . . . . no
C6 Se7 C8 C9 -3.2(7) . . . . no
C8 Se7 C6 Se10 1.3(5) . . . . no
C6 Se7 C8 C12 178.1(6) . . . . no
C9 Se10 C6 C5 -176.7(7) . . . . no
C6 Se10 C9 C8 -2.6(7) . . . . no
C9 Se10 C6 Se7 0.2(5) . . . . no
C6 Se10 C9 C11 -178.4(6) . . . . no
C16 Se15 C19 C18 0.3(8) . . . . no
C16 Se15 C19 C20 179.1(8) . . . . no
C19 Se15 C16 C22 177.6(7) . . . . no
C19 Se15 C16 Se17 1.7(5) . . . . no
C18 Se17 C16 C22 -178.5(7) . . . . no
C16 Se17 C18 C21 -176.9(8) . . . . no
C18 Se17 C16 Se15 -2.5(5) . . . . no
C16 Se17 C18 C19 2.9(9) . . . . no
C22 Se23 C24 C25 -1.5(7) . . . . no
C24 Se23 C22 Se26 0.4(4) . . . . no
C22 Se23 C24 C28 -179.6(6) . . . . no
C24 Se23 C22 C16 177.2(7) . . . . no
C25 Se26 C22 C16 -176.6(7) . . . . no
C25 Se26 C22 Se23 0.3(5) . . . . no
C22 Se26 C25 C24 -1.4(7) . . . . no
C22 Se26 C25 C27 -179.7(6) . . . . no
C33 Se29 C30 Se31 -3.0(5) . . . . no
C30 Se29 C33 C34 -176.5(7) . . . . no
C33 Se29 C30 C30 179.9(10) . . . 3_557 no
C30 Se29 C33 C32 2.3(9) . . . . no
C30 Se31 C32 C35 179.0(7) . . . . no
C32 Se31 C30 Se29 2.8(5) . . . . no
C30 Se31 C32 C33 -1.4(9) . . . . no
C32 Se31 C30 C30 179.7(9) . . . 3_557 no
C37 Se36 C40 Se39 3.6(5) . . . . no
C37 Se36 C40 C40 -175.9(7) . . . 3_556 no
C40 Se36 C37 C38 -1.9(7) . . . . no
C40 Se36 C37 C42 -179.9(7) . . . . no
C38 Se39 C40 Se36 -3.7(5) . . . . no
C38 Se39 C40 C40 175.7(7) . . . 3_556 no
C40 Se39 C38 C41 -179.7(7) . . . . no
C40 Se39 C38 C37 2.6(7) . . . . no
N98 Cr43 N91 C90 -173.4(8) . . . . no
N68 Cr43 N65 C64 -104.5(17) . . . . no
N98 Cr43 N91 C92 2.7(6) . . . . no
N44 Cr43 N98 C93 179.4(6) . . . . no
N68 Cr43 N98 C93 -88.2(6) . . . . no
N44 Cr43 N65 C64 -12.0(17) . . . . no
N47 Cr43 N65 C64 81.0(17) . . . . no
N47 Cr43 N98 C97 -93.8(7) . . . . no
N68 Cr43 N91 C92 93.2(6) . . . . no
N91 Cr43 N65 C64 169.9(17) . . . . no
N47 Cr43 N91 C90 99.3(8) . . . . no
N47 Cr43 N91 C92 -84.5(6) . . . . no
N44 Cr43 N98 C97 -1.1(8) . . . . no
N47 Cr43 N98 C93 86.6(6) . . . . no
N68 Cr43 N91 C90 -82.9(8) . . . . no
N91 Cr43 N98 C93 -2.8(6) . . . . no
N91 Cr43 N98 C97 176.7(8) . . . . no
N65 Cr43 N91 C92 -174.9(6) . . . . no
N68 Cr43 N98 C97 91.3(8) . . . . no
N65 Cr43 N91 C90 9.0(9) . . . . no
N54 Cr50 N75 C76 177.2(6) . . . . no
N62 Cr50 N75 C74 83.5(8) . . . . no
N54 Cr50 N75 C74 -7.3(8) . . . . no
N75 Cr50 N84 C77 -0.1(6) . . . . no
N84 Cr50 N57 C58 -15.0(17) . . . . no
N84 Cr50 N75 C76 0.4(6) . . . . no
N51 Cr50 N84 C77 -91.2(6) . . . . no
N75 Cr50 N84 C83 177.5(8) . . . . no
N51 Cr50 N75 C76 86.1(6) . . . . no
N51 Cr50 N75 C74 -98.4(8) . . . . no
N62 Cr50 N84 C83 -97.2(8) . . . . no
N84 Cr50 N75 C74 175.9(8) . . . . no
N51 Cr50 N57 C58 -101.0(17) . . . . no
N57 Cr50 N84 C77 175.4(6) . . . . no
N51 Cr50 N84 C83 86.4(8) . . . . no
N62 Cr50 N57 C58 76.5(17) . . . . no
N54 Cr50 N57 C58 167.5(17) . . . . no
N62 Cr50 N75 C76 -92.0(6) . . . . no
N57 Cr50 N84 C83 -7.0(8) . . . . no
N62 Cr50 N84 C77 85.3(6) . . . . no
Cr43 N91 C92 C93 -2.2(9) . . . . no
Cr43 N91 C90 C89 175.8(8) . . . . no
C90 N91 C92 C93 174.3(8) . . . . no
C90 N91 C92 C87 -4.3(13) . . . . no
C92 N91 C90 C89 -0.2(14) . . . . no
Cr43 N91 C92 C87 179.1(7) . . . . no
C93 N98 C97 C96 -1.4(13) . . . . no
Cr43 N98 C97 C96 179.1(7) . . . . no
C97 N98 C93 C92 -177.1(7) . . . . no
Cr43 N98 C93 C94 -178.6(7) . . . . no
Cr43 N98 C93 C92 2.5(9) . . . . no
C97 N98 C93 C94 1.8(12) . . . . no
Cr50 N75 C76 C71 180.0(15) . . . . no
Cr50 N75 C76 C77 -0.7(9) . . . . no
C74 N75 C76 C71 4.0(13) . . . . no
Cr50 N75 C74 C73 -176.6(7) . . . . no
C74 N75 C76 C77 -176.7(8) . . . . no
C76 N75 C74 C73 -1.3(13) . . . . no
Cr50 N84 C77 C76 -0.3(9) . . . . no
C77 N84 C83 C82 -0.7(13) . . . . no
Cr50 N84 C77 C78 178.9(7) . . . . no
Cr50 N84 C83 C82 -178.2(7) . . . . no
C83 N84 C77 C76 -178.2(8) . . . . no
C83 N84 C77 C78 1.0(12) . . . . no
C94 C85 C86 C87 2.9(18) . . . . no
C86 C85 C94 C93 0.9(17) . . . . no
C86 C85 C94 C95 -178.1(11) . . . . no
C85 C86 C87 C92 -5.5(16) . . . . no
C85 C86 C87 C88 172.3(12) . . . . no
C88 C87 C92 N91 4.8(14) . . . . no
C86 C87 C92 C93 4.2(14) . . . . no
C86 C87 C88 C89 -178.6(11) . . . . no
C86 C87 C92 N91 -177.2(9) . . . . no
C88 C87 C92 C93 -173.8(9) . . . . no
C92 C87 C88 C89 -0.7(16) . . . . no
C87 C88 C89 C90 -3.5(18) . . . . no
C88 C89 C90 N91 4.0(17) . . . . no
N91 C92 C93 N98 -0.2(11) . . . . no
C87 C92 C93 N98 178.6(8) . . . . no
C87 C92 C93 C94 -0.4(13) . . . . no
N91 C92 C93 C94 -179.1(8) . . . . no
N98 C93 C94 C85 179.0(9) . . . . no
C92 C93 C94 C95 176.9(8) . . . . no
N98 C93 C94 C95 -1.9(13) . . . . no
C92 C93 C94 C85 -2.2(14) . . . . no
C85 C94 C95 C96 -179.4(11) . . . . no
C93 C94 C95 C96 1.6(15) . . . . no
C94 C95 C96 C97 -1.2(15) . . . . no
C95 C96 C97 N98 1.2(15) . . . . no
C72 C71 C80 C79 -176.6(10) . . . . no
C80 C71 C76 C77 -2.6(14) . . . . no
C80 C71 C76 N75 176.7(9) . . . . no
C80 C71 C72 C73 -179.8(10) . . . . no
C76 C71 C72 C73 0.4(13) . . . . no
C72 C71 C76 C77 177.1(8) . . . . no
C76 C71 C80 C79 3.1(16) . . . . no
C72 C71 C76 N75 -3.6(13) . . . . no
C71 C72 C73 C74 2.0(14) . . . . no
C72 C73 C74 N75 -1.7(14) . . . . no
C71 C76 C77 N84 -179.9(8) . . . . no
C71 C76 C77 C78 0.8(13) . . . . no
N75 C76 C77 N84 0.7(11) . . . . no
N75 C76 C77 C78 -178.6(8) . . . . no
N84 C77 C78 C79 -178.7(9) . . . . no
N84 C77 C78 C81 0.6(13) . . . . no
C76 C77 C78 C79 0.6(13) . . . . no
C76 C77 C78 C81 179.9(10) . . . . no
C77 C78 C79 C80 -0.1(16) . . . . no
C77 C78 C81 C82 -2.8(15) . . . . no
C81 C78 C79 C80 -179.4(11) . . . . no
C79 C78 C81 C82 176.5(10) . . . . no
C78 C79 C80 C71 -1.7(17) . . . . no
C78 C81 C82 C83 3.1(16) . . . . no
C81 C82 C83 N84 -1.4(15) . . . . no
Se1 C2 C3 C13 -179.1(7) . . . . no
Se1 C2 C3 Se4 -1.1(9) . . . . no
C14 C2 C3 C13 0.2(15) . . . . no
C14 C2 C3 Se4 178.2(7) . . . . no
Se1 C5 C6 Se7 -178.4(4) . . . . no
Se4 C5 C6 Se10 179.2(4) . . . . no
Se1 C5 C6 Se10 -1.7(10) . . . . no
Se4 C5 C6 Se7 2.5(10) . . . . no
Se7 C8 C9 C11 179.6(6) . . . . no
C12 C8 C9 C11 -1.8(13) . . . . no
Se7 C8 C9 Se10 4.1(9) . . . . no
C12 C8 C9 Se10 -177.3(6) . . . . no
Se17 C16 C22 Se26 -2.1(10) . . . . no
Se15 C16 C22 Se23 5.6(10) . . . . no
Se15 C16 C22 Se26 -177.8(4) . . . . no
Se17 C16 C22 Se23 -178.7(4) . . . . no
Se17 C18 C19 Se15 -2.2(11) . . . . no
Se17 C18 C19 C20 179.2(9) . . . . no
C21 C18 C19 C20 -1.0(17) . . . . no
C21 C18 C19 Se15 177.5(8) . . . . no
Se23 C24 C25 Se26 2.0(9) . . . . no
C28 C24 C25 C27 -2.1(14) . . . . no
Se23 C24 C25 C27 180(3) . . . . no
C28 C24 C25 Se26 179.9(8) . . . . no
Se29 C30 C30 Se29 -180.0(5) . . 3_557 3_557 no
Se29 C30 C30 Se31 -3.3(13) . . 3_557 3_557 no
Se31 C30 C30 Se31 180(3) . . 3_557 3_557 no
Se31 C30 C30 Se29 3.3(13) . . 3_557 3_557 no
Se31 C32 C33 Se29 -0.7(11) . . . . no
Se31 C32 C33 C34 178.0(8) . . . . no
C35 C32 C33 Se29 178.9(8) . . . . no
C35 C32 C33 C34 -2.5(16) . . . . no
Se36 C37 C38 Se39 -0.5(9) . . . . no
Se36 C37 C38 C41 -178.0(7) . . . . no
C42 C37 C38 Se39 177.3(7) . . . . no
C42 C37 C38 C41 -0.2(14) . . . . no
Se36 C40 C40 Se36 180.0(16) . . 3_556 3_556 no
Se36 C40 C40 Se39 -0.6(10) . . 3_556 3_556 no
Se39 C40 C40 Se36 0.6(10) . . 3_556 3_556 no
Se39 C40 C40 Se39 180.00(2) . . 3_556 3_556 no
