#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:02:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180023 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/17/7031719.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_7031719
loop_
_publ_author_name
'Heinl, S.'
'Scheer, M.'
_publ_section_title
;
 Low temperature activation of S8, Sered and α-Te with [Cp(BIG)Fe(CO)2]
 radicals.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16139
_journal_page_last               16142
_journal_paper_doi               10.1039/c4dt01764a
_journal_volume                  43
_journal_year                    2014
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C112 H130 Fe2 O2 Se4'
_chemical_formula_sum            'C112 H130 Fe2 O2 Se4'
_chemical_formula_weight         1935.70
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 114.394(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.4614(1)
_cell_length_b                   28.5802(2)
_cell_length_c                   13.7406(1)
_cell_measurement_reflns_used    11254
_cell_measurement_temperature    123.0(2)
_cell_measurement_theta_max      66.4319
_cell_measurement_theta_min      3.5290
_cell_volume                     4814.48(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      123.0(2)
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            20789
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        66.54
_diffrn_reflns_theta_max         66.54
_diffrn_reflns_theta_min         3.61
_exptl_absorpt_coefficient_mu    4.518
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2012
_exptl_crystal_size_max          0.2376
_exptl_crystal_size_mid          0.1647
_exptl_crystal_size_min          0.0393
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         8255
_refine_ls_number_restraints     134
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1039P)²+1.9012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1515
_reflns_number_gt                6808
_reflns_number_total             8255
_reflns_threshold_expression     >2σ(i)
_cod_data_source_file            c4dt01764a2.cif
_cod_data_source_block           2b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031718--7031724.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7031719
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 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
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se Uani 1.11636(3) 0.04116(1) 0.96996(3) 1.000 0.0392(1) d . . .
Se2 Se Uani 0.86105(3) -0.02023(2) 0.86178(3) 1.000 0.0426(1) d . . .
Fe1 Fe Uani 1.02250(4) -0.01387(2) 0.83491(4) 1.000 0.0281(2) d . . .
O1 O Uani 1.1110(2) -0.08832(10) 0.9911(2) 1.000 0.0439(9) d . . .
C1 C Uani 0.9571(3) 0.02515(12) 0.6879(3) 1.000 0.0269(10) d . . .
C2 C Uani 0.9236(3) -0.02259(12) 0.6630(3) 1.000 0.0268(10) d . . .
C3 C Uani 1.0188(3) -0.05116(13) 0.6994(3) 1.000 0.0289(10) d . . .
C4 C Uani 1.1132(3) -0.02083(13) 0.7400(3) 1.000 0.0308(11) d . . .
C5 C Uani 1.0752(3) 0.02633(13) 0.7306(3) 1.000 0.0285(10) d . . .
C6 C Uani 0.8849(3) 0.06690(12) 0.6649(3) 1.000 0.0286(10) d . . .
C7 C Uani 0.8875(3) 0.09696(13) 0.7455(3) 1.000 0.0347(11) d . . .
C8 C Uani 0.8156(3) 0.07767(13) 0.5594(3) 1.000 0.0338(11) d . . .
C9 C Uani 0.8252(3) 0.13773(14) 0.7204(4) 1.000 0.0428(14) d . . .
C10 C Uani 0.7546(3) 0.11868(14) 0.5358(3) 1.000 0.0390(12) d . . .
C11 C Uani 0.7596(3) 0.14950(14) 0.6160(4) 1.000 0.0414(14) d . . .
C12 C Uani 0.6976(4) 0.19502(16) 0.5908(4) 1.000 0.0544(16) d . . .
C13 C Uani 0.7505(4) 0.23260(15) 0.5480(4) 1.000 0.0491(16) d . . .
C14 C Uani 0.6939(4) 0.27982(16) 0.5292(4) 1.000 0.0567(16) d . . .
C15 C Uani 0.7410(5) 0.31534(18) 0.4798(6) 1.000 0.081(3) d . . .
C16 C Uani 0.8105(3) -0.03942(12) 0.5979(3) 1.000 0.0282(10) d . . .
C17 C Uani 0.7948(3) -0.07279(13) 0.5188(3) 1.000 0.0347(11) d . . .
C18 C Uani 0.7190(3) -0.02206(14) 0.6088(3) 1.000 0.0351(11) d . . .
C19 C Uani 0.6907(3) -0.08867(16) 0.4534(3) 1.000 0.0441(14) d . . .
C20 C Uani 0.6162(3) -0.03928(17) 0.5450(3) 1.000 0.0464(14) d . . .
C21 C Uani 0.6000(3) -0.07286(19) 0.4669(3) 1.000 0.0505(14) d . B .
C22 C Uani 0.4845(4) -0.0905(2) 0.3990(4) 1.000 0.071(2) d . . .
C23 C Uani 0.4246(5) -0.0610(3) 0.2902(5) 0.750 0.064(2) d UP B 1
C24 C Uani 0.4708(6) -0.0677(3) 0.2077(7) 0.750 0.058(3) d UP B 1
C25 C Uani 0.4099(6) -0.0421(3) 0.1079(5) 0.750 0.068(2) d UP B 1
C26 C Uani 1.0229(3) -0.10294(13) 0.6890(3) 1.000 0.0318(11) d . . .
C27 C Uani 0.9704(3) -0.13300(14) 0.7314(3) 1.000 0.0399(12) d . . .
C28 C Uani 1.0769(3) -0.12234(14) 0.6317(3) 1.000 0.0427(12) d . . .
C29 C Uani 0.9730(4) -0.18105(15) 0.7172(4) 1.000 0.0497(16) d . . .
C30 C Uani 1.0782(4) -0.16997(15) 0.6168(4) 1.000 0.0518(16) d . . .
C31 C Uani 1.0266(4) -0.20022(15) 0.6595(4) 1.000 0.0498(16) d . . .
C32 C Uani 1.0231(5) -0.25225(16) 0.6386(5) 1.000 0.0640(18) d D . .
C33 C Uani 0.9390(5) -0.2661(2) 0.5302(5) 0.750 0.053(2) d DP . 1
C34 C Uani 0.9244(6) -0.3196(2) 0.5165(7) 0.750 0.060(3) d DP . 1
C35 C Uani 0.8271(7) -0.3325(3) 0.4170(6) 0.750 0.070(3) d DP . 1
C36 C Uani 1.2260(3) -0.03738(14) 0.7651(3) 1.000 0.0351(11) d . . .
C37 C Uani 1.2759(4) -0.07358(18) 0.8370(4) 1.000 0.0543(16) d . . .
C38 C Uani 1.2798(3) -0.02008(13) 0.7051(3) 1.000 0.0336(11) d . . .
C39 C Uani 1.3768(4) -0.0909(2) 0.8503(4) 1.000 0.0606(16) d . . .
C40 C Uani 1.3804(3) -0.03824(16) 0.7181(3) 1.000 0.0425(14) d . . .
C41 C Uani 1.4317(3) -0.07308(18) 0.7922(4) 1.000 0.0515(16) d D . .
C42 C Uani 1.5404(4) -0.0940(2) 0.8054(4) 1.000 0.0629(18) d D . .
C43 C Uani 1.5282(4) -0.1302(2) 0.7161(5) 1.000 0.083(2) d DU . .
C44 C Uani 1.4512(7) -0.1757(4) 0.7217(8) 0.600 0.079(3) d DUP . 1
C45 C Uani 1.4956(8) -0.2072(4) 0.8124(9) 0.600 0.088(3) d DUP . 1
C46 C Uani 1.1424(3) 0.06940(13) 0.7507(3) 1.000 0.0311(11) d . . .
C47 C Uani 1.2479(3) 0.07154(14) 0.8335(3) 1.000 0.0358(11) d . . .
C48 C Uani 1.1041(3) 0.10774(13) 0.6826(3) 1.000 0.0363(12) d . . .
C49 C Uani 1.3107(3) 0.11157(16) 0.8465(3) 1.000 0.0441(14) d . . .
C50 C Uani 1.1687(4) 0.14710(15) 0.6961(4) 1.000 0.0457(16) d . . .
C51 C Uani 1.2726(4) 0.14946(15) 0.7782(4) 1.000 0.0470(16) d . . .
C52 C Uani 1.3414(5) 0.1929(2) 0.7923(6) 1.000 0.082(2) d . . .
C53 C Uani 1.3056(9) 0.2311(4) 0.8667(11) 0.600 0.094(3) d UP . 1
C54 C Uani 1.3682(10) 0.2704(4) 0.8897(11) 0.600 0.094(3) d UP . 1
C55 C Uani 1.3370(10) 0.2986(5) 0.9618(11) 0.600 0.112(4) d UP . 1
C56 C Uani 1.0768(3) -0.05959(14) 0.9299(3) 1.000 0.0352(12) d . . .
C35B C Uani 0.919(2) -0.3282(9) 0.468(2) 0.250 0.063(5) d DUP . 2
C44B C Uani 1.6515(9) -0.1380(5) 0.7148(11) 0.400 0.069(3) d DUP . 2
C23B C Uani 0.4652(14) -0.1159(7) 0.2983(13) 0.250 0.047(4) d UP B 2
C24B C Uani 0.4723(18) -0.0862(6) 0.2176(17) 0.250 0.029(3) d UP B 2
C25B C Uani 0.3829(18) -0.0493(8) 0.183(2) 0.250 0.069(5) d UP B 2
C33B C Uani 0.8988(16) -0.2667(7) 0.570(2) 0.250 0.091(6) d DUP . 2
C34B C Uani 0.8640(17) -0.3205(5) 0.5440(14) 0.250 0.053(6) d DP . 2
C53B C Uani 1.3703(13) 0.2060(5) 0.7056(13) 0.400 0.075(4) d UP . 2
C54B C Uani 1.4416(18) 0.2462(7) 0.7140(17) 0.400 0.108(6) d UP . 2
C45B C Uani 1.6456(11) -0.1702(5) 0.6264(12) 0.400 0.069(4) d DUP . 2
C55B C Uani 1.4540(16) 0.2625(7) 0.6206(16) 0.400 0.101(5) d UP . 2
H7 H Uiso 0.93100 0.08980 0.81660 1.000 0.0420 c R . .
H8 H Uiso 0.81020 0.05730 0.50460 1.000 0.0410 c R . .
H17 H Uiso 0.85480 -0.08460 0.50960 1.000 0.0420 c R . .
H18 H Uiso 0.72680 0.00110 0.65890 1.000 0.0420 c R . .
H19 H Uiso 0.68200 -0.11020 0.39980 1.000 0.0530 c R . .
H20 H Uiso 0.55620 -0.02800 0.55500 1.000 0.0550 c R . .
H23A H Uiso 0.44140 -0.08860 0.44060 0.750 0.0850 c RP A 1
H23B H Uiso 0.48810 -0.12310 0.38120 0.750 0.0850 c RP A 1
H23E H Uiso 0.34810 -0.06970 0.25830 0.750 0.0770 c RP B 1
H23F H Uiso 0.42860 -0.02810 0.30820 0.750 0.0770 c RP B 1
H24A H Uiso 0.54610 -0.05730 0.23760 0.750 0.0700 c RP B 1
H24B H Uiso 0.47020 -0.10080 0.19180 0.750 0.0700 c RP B 1
H25A H Uiso 0.44160 -0.04820 0.05810 0.750 0.1020 c RP B 1
H25B H Uiso 0.41300 -0.00920 0.12260 0.750 0.1020 c RP B 1
H25C H Uiso 0.33520 -0.05220 0.07780 0.750 0.1020 c RP B 1
H27 H Uiso 0.93310 -0.12090 0.76960 1.000 0.0480 c R . .
H28 H Uiso 1.11290 -0.10280 0.60270 1.000 0.0510 c R . .
H29 H Uiso 0.93800 -0.20070 0.74700 1.000 0.0590 c R . .
H30 H Uiso 1.11440 -0.18200 0.57750 1.000 0.0620 c R . .
H32A H Uiso 1.09430 -0.26240 0.64510 0.750 0.0760 c RP . 1
H32B H Uiso 1.00760 -0.26840 0.69280 0.750 0.0760 c RP . 1
H33A H Uiso 0.96050 -0.25390 0.47580 0.750 0.0630 c RP . 1
H33B H Uiso 0.86960 -0.25200 0.51920 0.750 0.0630 c RP . 1
H34A H Uiso 0.98930 -0.33320 0.51380 0.750 0.0720 c RP . 1
H34B H Uiso 0.91620 -0.33270 0.57790 0.750 0.0720 c RP . 1
H35A H Uiso 0.82040 -0.36600 0.41160 0.750 0.1050 c RP . 1
H35B H Uiso 0.83590 -0.32040 0.35580 0.750 0.1050 c RP . 1
H35C H Uiso 0.76260 -0.31940 0.41970 0.750 0.1050 c RP . 1
H37 H Uiso 1.24080 -0.08620 0.87670 1.000 0.0650 c R . .
H38 H Uiso 1.24830 0.00380 0.65600 1.000 0.0400 c R . .
H39 H Uiso 1.40830 -0.11500 0.89900 1.000 0.0730 c R . .
H40 H Uiso 1.41410 -0.02680 0.67590 1.000 0.0510 c R . .
H42A H Uiso 1.57380 -0.10920 0.87450 1.000 0.0750 c R . .
H42B H Uiso 1.58860 -0.06900 0.80410 1.000 0.0750 c R . .
H43A H Uiso 1.59970 -0.14130 0.72550 0.600 0.0990 c RP . 1
H43B H Uiso 1.49430 -0.11530 0.64660 0.600 0.0990 c RP . 1
H44A H Uiso 1.38330 -0.16320 0.71940 0.600 0.0950 c RP . 1
H44B H Uiso 1.43330 -0.19410 0.65740 0.600 0.0950 c RP . 1
H45A H Uiso 1.44350 -0.23140 0.80510 0.600 0.1330 c RP . 1
H45B H Uiso 1.51100 -0.19010 0.87710 0.600 0.1330 c RP . 1
H45C H Uiso 1.56170 -0.22100 0.81500 0.600 0.1330 c RP . 1
H47 H Uiso 1.27550 0.04630 0.87950 1.000 0.0430 c R . .
H48 H Uiso 1.03450 0.10690 0.62760 1.000 0.0430 c R . .
H49 H Uiso 1.37980 0.11290 0.90220 1.000 0.0530 c R . .
H50 H Uiso 1.14220 0.17230 0.64960 1.000 0.0540 c R . .
H52A H Uiso 1.32800 0.20650 0.72330 0.600 0.0980 c RP . 1
H52B H Uiso 1.41830 0.18520 0.82830 0.600 0.0980 c RP . 1
H53A H Uiso 1.22960 0.23960 0.82800 0.600 0.1130 c RP . 1
H53B H Uiso 1.31350 0.21600 0.93280 0.600 0.1130 c RP . 1
H54A H Uiso 1.35530 0.28770 0.82480 0.600 0.1130 c RP . 1
H54B H Uiso 1.44500 0.26230 0.92400 0.600 0.1130 c RP . 1
H55A H Uiso 1.37730 0.32740 0.97780 0.600 0.1670 c RP . 1
H55B H Uiso 1.35300 0.28160 1.02680 0.600 0.1670 c RP . 1
H55C H Uiso 1.26030 0.30530 0.92810 0.600 0.1670 c RP . 1
H9 H Uiso 0.82780 0.15750 0.77520 1.000 0.0510 c R . .
H10 H Uiso 0.70960 0.12560 0.46510 1.000 0.0470 c R . .
H12A H Uiso 0.69280 0.20660 0.65510 1.000 0.0650 c R . .
H12B H Uiso 0.62390 0.18930 0.53820 1.000 0.0650 c R . .
H13A H Uiso 0.82580 0.23660 0.59850 1.000 0.0590 c R . .
H13B H Uiso 0.75070 0.22170 0.48130 1.000 0.0590 c R . .
H14A H Uiso 0.61730 0.27550 0.48290 1.000 0.0680 c R . .
H14B H Uiso 0.69850 0.29190 0.59700 1.000 0.0680 c R . .
H15A H Uiso 0.70210 0.34430 0.47070 1.000 0.1220 c R . .
H15B H Uiso 0.73450 0.30420 0.41150 1.000 0.1220 c R . .
H15C H Uiso 0.81660 0.32020 0.52560 1.000 0.1220 c R . .
H23C H Uiso 0.46280 -0.11030 0.44410 0.250 0.0850 d RP A 2
H23D H Uiso 0.43650 -0.06350 0.38000 0.250 0.0850 d RP A 2
H23G H Uiso 0.51840 -0.14090 0.31370 0.250 0.0560 c RP B 2
H23H H Uiso 0.39340 -0.13010 0.27120 0.250 0.0560 c RP B 2
H24C H Uiso 0.46550 -0.10490 0.15630 0.250 0.0350 c RP B 2
H24D H Uiso 0.54300 -0.07100 0.24510 0.250 0.0350 c RP B 2
H25D H Uiso 0.39020 -0.02930 0.13030 0.250 0.1040 c RP B 2
H25E H Uiso 0.38920 -0.03100 0.24400 0.250 0.1040 c RP B 2
H25F H Uiso 0.31290 -0.06430 0.15340 0.250 0.1040 c RP B 2
H32C H Uiso 1.05640 -0.26920 0.70550 0.250 0.0760 d RP . 2
H32D H Uiso 1.06280 -0.25940 0.59550 0.250 0.0760 d RP . 2
H33C H Uiso 0.87520 -0.25060 0.50190 0.250 0.1080 c RP . 2
H33D H Uiso 0.85650 -0.25400 0.60610 0.250 0.1080 c RP . 2
H34C H Uiso 0.89440 -0.34030 0.60690 0.250 0.0630 c RP . 2
H34D H Uiso 0.78550 -0.32460 0.50930 0.250 0.0630 c RP . 2
H35D H Uiso 0.91820 -0.36090 0.45240 0.250 0.0940 c RP . 2
H35E H Uiso 0.99240 -0.31710 0.50050 0.250 0.0940 c RP . 2
H35F H Uiso 0.87940 -0.31130 0.40280 0.250 0.0940 c RP . 2
H43C H Uiso 1.47710 -0.11850 0.64730 0.400 0.0990 d RP . 2
H43D H Uiso 1.50060 -0.15970 0.72980 0.400 0.0990 d RP . 2
H44C H Uiso 1.68030 -0.10800 0.70600 0.400 0.0830 c RP . 2
H44D H Uiso 1.70110 -0.15100 0.78280 0.400 0.0830 c RP . 2
H45D H Uiso 1.71720 -0.17410 0.62830 0.400 0.1030 c RP . 2
H45E H Uiso 1.59810 -0.15690 0.55890 0.400 0.1030 c RP . 2
H45F H Uiso 1.61770 -0.20000 0.63530 0.400 0.1030 c RP . 2
H52C H Uiso 1.30290 0.21900 0.80600 0.400 0.0980 d RP . 2
H52D H Uiso 1.40830 0.18850 0.85600 0.400 0.0980 d RP . 2
H53C H Uiso 1.30260 0.21150 0.64350 0.400 0.0900 c RP . 2
H53D H Uiso 1.40420 0.17890 0.68960 0.400 0.0900 c RP . 2
H54C H Uiso 1.41530 0.27230 0.74200 0.400 0.1300 c RP . 2
H54D H Uiso 1.51380 0.23850 0.76740 0.400 0.1300 c RP . 2
H55D H Uiso 1.46490 0.23630 0.58250 0.400 0.1520 c RP . 2
H55E H Uiso 1.51580 0.28310 0.64170 0.400 0.1520 c RP . 2
H55F H Uiso 1.38940 0.27910 0.57520 0.400 0.1520 c RP . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 ' 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'
Fe Fe -1.1336 3.1974 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 ' 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_publ_flag
Se2 Se1 Fe1 115.18(2) 3_757 yes
Se1 Se2 Fe1 115.65(2) 3_757 yes
Se1 Fe1 Se2 99.03(2) . yes
Se1 Fe1 C1 105.74(10) . yes
Se1 Fe1 C2 144.22(9) . yes
Se1 Fe1 C3 146.38(12) . yes
Se1 Fe1 C4 106.69(11) . yes
Se1 Fe1 C5 87.24(10) . yes
Se1 Fe1 C56 89.33(13) . yes
Se2 Fe1 C1 98.09(12) . yes
Se2 Fe1 C2 88.35(12) . yes
Se2 Fe1 C3 114.11(12) . yes
Se2 Fe1 C4 152.45(11) . yes
Se2 Fe1 C5 135.87(11) . yes
Se2 Fe1 C56 87.39(14) . yes
C1 Fe1 C2 38.50(13) . yes
C1 Fe1 C3 65.51(14) . yes
C1 Fe1 C4 65.78(15) . yes
C1 Fe1 C5 39.18(16) . yes
C1 Fe1 C56 162.82(16) . yes
C2 Fe1 C3 38.45(15) . yes
C2 Fe1 C4 64.99(16) . yes
C2 Fe1 C5 64.41(15) . yes
C2 Fe1 C56 126.13(16) . yes
C3 Fe1 C4 39.69(16) . yes
C3 Fe1 C5 65.39(14) . yes
C3 Fe1 C56 97.37(16) . yes
C4 Fe1 C5 38.75(14) . yes
C4 Fe1 C56 102.41(17) . yes
C5 Fe1 C56 136.58(18) . yes
Fe1 C1 C2 72.4(2) . yes
Fe1 C1 C5 71.2(2) . yes
Fe1 C1 C6 126.4(3) . yes
C2 C1 C5 107.6(3) . no
C2 C1 C6 126.8(4) . no
C5 C1 C6 125.3(3) . no
Fe1 C2 C1 69.1(2) . yes
Fe1 C2 C3 68.3(2) . yes
Fe1 C2 C16 134.2(3) . yes
C1 C2 C3 108.2(4) . no
C1 C2 C16 126.4(3) . no
C3 C2 C16 125.0(3) . no
Fe1 C3 C2 73.3(2) . yes
Fe1 C3 C4 70.3(2) . yes
Fe1 C3 C26 126.4(3) . yes
C2 C3 C4 108.2(3) . no
C2 C3 C26 126.8(4) . no
C4 C3 C26 124.8(4) . no
Fe1 C4 C3 70.0(2) . yes
Fe1 C4 C5 72.1(2) . yes
Fe1 C4 C36 132.5(3) . yes
C3 C4 C5 107.8(4) . no
C3 C4 C36 123.3(3) . no
C5 C4 C36 127.9(4) . no
Fe1 C5 C1 69.7(2) . yes
Fe1 C5 C4 69.1(2) . yes
Fe1 C5 C46 131.0(3) . yes
C1 C5 C4 107.9(3) . no
C1 C5 C46 125.2(3) . no
C4 C5 C46 126.7(4) . no
C1 C6 C7 121.8(3) . no
C1 C6 C8 119.7(3) . no
C7 C6 C8 118.5(3) . no
C6 C7 C9 120.3(4) . no
C6 C8 C10 120.3(3) . no
C7 C9 C11 121.5(4) . no
C8 C10 C11 121.2(4) . no
C9 C11 C10 118.0(4) . no
C9 C11 C12 120.4(4) . no
C10 C11 C12 121.6(4) . no
C11 C12 C13 113.1(5) . no
C12 C13 C14 114.1(5) . no
C13 C14 C15 113.7(5) . no
C2 C16 C17 118.5(4) . no
C2 C16 C18 123.4(3) . no
C17 C16 C18 118.1(4) . no
C16 C17 C19 120.9(4) . no
C16 C18 C20 120.1(4) . no
C17 C19 C21 121.0(4) . no
C18 C20 C21 122.1(4) . no
C19 C21 C20 117.6(4) . no
C19 C21 C22 122.7(4) . no
C20 C21 C22 119.6(4) . no
C21 C22 C23 112.7(5) . no
C21 C22 C23B 118.1(9) . no
C22 C23 C24 115.2(6) . no
C22 C23B C24B 112.9(15) . no
C23 C24 C25 113.1(7) . no
C23B C24B C25B 111(2) . no
C3 C26 C28 120.0(4) . no
C3 C26 C27 122.0(4) . no
C27 C26 C28 117.9(4) . no
C26 C27 C29 120.5(4) . no
C26 C28 C30 121.4(4) . no
C27 C29 C31 121.3(5) . no
C28 C30 C31 121.0(5) . no
C29 C31 C32 121.0(5) . no
C29 C31 C30 117.8(4) . no
C30 C31 C32 121.1(5) . no
C31 C32 C33B 108.0(9) . no
C31 C32 C33 113.5(5) . no
C32 C33 C34 112.8(5) . no
C32 C33B C34B 121.1(16) . no
C33 C34 C35 112.0(6) . no
C33B C34B C35B 96.4(17) . no
C4 C36 C38 118.7(3) . no
C37 C36 C38 117.8(4) . no
C4 C36 C37 123.1(4) . no
C36 C37 C39 121.1(5) . no
C36 C38 C40 120.5(4) . no
C37 C39 C41 121.2(5) . no
C38 C40 C41 121.7(4) . no
C39 C41 C40 117.6(4) . no
C39 C41 C42 120.1(5) . no
C40 C41 C42 122.2(4) . no
C41 C42 C43 112.5(4) . no
C42 C43 C44B 108.2(6) . no
C42 C43 C44 110.0(5) . no
C43 C44 C45 118.4(8) . no
C43 C44B C45B 111.6(11) . no
C5 C46 C47 121.4(3) . no
C5 C46 C48 119.9(4) . no
C47 C46 C48 118.6(4) . no
C46 C47 C49 119.8(4) . no
C46 C48 C50 120.7(4) . no
C47 C49 C51 121.4(4) . no
C48 C50 C51 120.9(4) . no
C49 C51 C50 118.6(4) . no
C50 C51 C52 120.1(5) . no
C49 C51 C52 121.3(5) . no
C51 C52 C53 107.1(6) . no
C51 C52 C53B 117.7(8) . no
C52 C53 C54 111.6(11) . no
C52 C53B C54B 121.8(14) . no
C53 C54 C55 106.7(12) . no
C53B C54B C55B 119.7(18) . no
Fe1 C56 O1 179.2(4) . yes
C6 C7 H7 120.00 . no
C9 C7 H7 120.00 . no
C6 C8 H8 120.00 . no
C10 C8 H8 120.00 . no
C7 C9 H9 119.00 . no
C11 C9 H9 119.00 . no
C8 C10 H10 119.00 . no
C11 C10 H10 119.00 . no
C11 C12 H12A 109.00 . no
C11 C12 H12B 109.00 . no
C13 C12 H12A 109.00 . no
C13 C12 H12B 109.00 . no
H12A C12 H12B 108.00 . no
C12 C13 H13A 109.00 . no
C12 C13 H13B 109.00 . no
C14 C13 H13A 109.00 . no
C14 C13 H13B 109.00 . no
H13A C13 H13B 108.00 . no
C13 C14 H14A 109.00 . no
C13 C14 H14B 109.00 . no
C15 C14 H14A 109.00 . no
C15 C14 H14B 109.00 . no
H14A C14 H14B 108.00 . no
C14 C15 H15A 109.00 . no
C14 C15 H15B 109.00 . no
C14 C15 H15C 109.00 . no
H15A C15 H15B 110.00 . no
H15A C15 H15C 110.00 . no
H15B C15 H15C 109.00 . no
C16 C17 H17 120.00 . no
C19 C17 H17 120.00 . no
C16 C18 H18 120.00 . no
C20 C18 H18 120.00 . no
C17 C19 H19 119.00 . no
C21 C19 H19 120.00 . no
C18 C20 H20 119.00 . no
C21 C20 H20 119.00 . no
C21 C22 H23A 109.00 . no
C21 C22 H23B 109.00 . no
C21 C22 H23C 108.00 . no
C21 C22 H23D 107.00 . no
C23 C22 H23A 109.00 . no
C23 C22 H23B 109.00 . no
H23A C22 H23B 108.00 . no
C23B C22 H23C 109.00 . no
C23B C22 H23D 107.00 . no
H23C C22 H23D 107.00 . no
C22 C23 H23E 108.00 . no
C22 C23 H23F 108.00 . no
C24 C23 H23E 108.00 . no
C24 C23 H23F 109.00 . no
H23E C23 H23F 108.00 . no
C24B C23B H23H 109.00 . no
H23G C23B H23H 108.00 . no
C22 C23B H23H 109.00 . no
C24B C23B H23G 109.00 . no
C22 C23B H23G 109.00 . no
C25 C24 H24A 109.00 . no
C25 C24 H24B 109.00 . no
C23 C24 H24A 109.00 . no
C23 C24 H24B 109.00 . no
H24A C24 H24B 108.00 . no
C23B C24B H24D 109.00 . no
C25B C24B H24C 109.00 . no
C23B C24B H24C 109.00 . no
H24C C24B H24D 108.00 . no
C25B C24B H24D 109.00 . no
C24 C25 H25B 109.00 . no
C24 C25 H25C 109.00 . no
H25A C25 H25C 109.00 . no
H25B C25 H25C 109.00 . no
H25A C25 H25B 110.00 . no
C24 C25 H25A 109.00 . no
C24B C25B H25D 110.00 . no
C24B C25B H25E 109.00 . no
C24B C25B H25F 110.00 . no
H25D C25B H25E 110.00 . no
H25D C25B H25F 110.00 . no
H25E C25B H25F 109.00 . no
C26 C27 H27 120.00 . no
C29 C27 H27 120.00 . no
C30 C28 H28 119.00 . no
C26 C28 H28 119.00 . no
C27 C29 H29 119.00 . no
C31 C29 H29 119.00 . no
C28 C30 H30 120.00 . no
C31 C30 H30 119.00 . no
C31 C32 H32A 109.00 . no
C31 C32 H32B 109.00 . no
C31 C32 H32C 110.00 . no
C31 C32 H32D 110.00 . no
C33 C32 H32A 109.00 . no
C33 C32 H32B 109.00 . no
H32A C32 H32B 108.00 . no
C33B C32 H32C 113.00 . no
C33B C32 H32D 107.00 . no
H32C C32 H32D 109.00 . no
C32 C33 H33A 109.00 . no
C32 C33 H33B 109.00 . no
C34 C33 H33A 109.00 . no
C34 C33 H33B 109.00 . no
H33A C33 H33B 108.00 . no
C32 C33B H33C 107.00 . no
C32 C33B H33D 107.00 . no
C34B C33B H33C 107.00 . no
C34B C33B H33D 107.00 . no
H33C C33B H33D 107.00 . no
H34A C34 H34B 108.00 . no
C33 C34 H34B 109.00 . no
C35 C34 H34A 109.00 . no
C33 C34 H34A 109.00 . no
C35 C34 H34B 109.00 . no
C33B C34B H34D 113.00 . no
C35B C34B H34C 112.00 . no
C33B C34B H34C 113.00 . no
H34C C34B H34D 110.00 . no
C35B C34B H34D 113.00 . no
C34 C35 H35B 109.00 . no
C34 C35 H35A 110.00 . no
H35B C35 H35C 109.00 . no
H35A C35 H35C 109.00 . no
C34 C35 H35C 109.00 . no
H35A C35 H35B 109.00 . no
C34B C35B H35E 109.00 . no
C34B C35B H35F 109.00 . no
H35D C35B H35E 110.00 . no
H35D C35B H35F 109.00 . no
C34B C35B H35D 109.00 . no
H35E C35B H35F 110.00 . no
C36 C37 H37 119.00 . no
C39 C37 H37 120.00 . no
C40 C38 H38 120.00 . no
C36 C38 H38 120.00 . no
C37 C39 H39 119.00 . no
C41 C39 H39 119.00 . no
C38 C40 H40 119.00 . no
C41 C40 H40 119.00 . no
C41 C42 H42A 109.00 . no
C41 C42 H42B 109.00 . no
C43 C42 H42A 109.00 . no
C43 C42 H42B 109.00 . no
H42A C42 H42B 108.00 . no
C42 C43 H43A 110.00 . no
C42 C43 H43B 110.00 . no
C42 C43 H43C 110.00 . no
C42 C43 H43D 110.00 . no
C44 C43 H43A 110.00 . no
C44 C43 H43B 110.00 . no
H43A C43 H43B 108.00 . no
C44B C43 H43C 110.00 . no
C44B C43 H43D 110.00 . no
H43C C43 H43D 108.00 . no
C43 C44 H44A 108.00 . no
C43 C44 H44B 108.00 . no
C45 C44 H44A 108.00 . no
C45 C44 H44B 108.00 . no
H44A C44 H44B 107.00 . no
C45B C44B H44C 109.00 . no
C43 C44B H44C 109.00 . no
C43 C44B H44D 109.00 . no
C45B C44B H44D 109.00 . no
H44C C44B H44D 108.00 . no
C44 C45 H45A 109.00 . no
C44 C45 H45C 109.00 . no
H45A C45 H45B 109.00 . no
C44 C45 H45B 110.00 . no
H45B C45 H45C 109.00 . no
H45A C45 H45C 109.00 . no
C44B C45B H45E 109.00 . no
C44B C45B H45D 109.00 . no
H45D C45B H45E 109.00 . no
H45D C45B H45F 110.00 . no
C44B C45B H45F 110.00 . no
H45E C45B H45F 110.00 . no
C46 C47 H47 120.00 . no
C49 C47 H47 120.00 . no
C50 C48 H48 120.00 . no
C46 C48 H48 120.00 . no
C51 C49 H49 119.00 . no
C47 C49 H49 119.00 . no
C48 C50 H50 120.00 . no
C51 C50 H50 119.00 . no
C51 C52 H52A 110.00 . no
H52A C52 H52B 109.00 . no
C53B C52 H52C 108.00 . no
C53B C52 H52D 108.00 . no
H52C C52 H52D 107.00 . no
C51 C52 H52D 107.00 . no
C51 C52 H52B 110.00 . no
C51 C52 H52C 108.00 . no
C53 C52 H52A 110.00 . no
C53 C52 H52B 110.00 . no
C52 C53 H53A 109.00 . no
C52 C53 H53B 109.00 . no
C54 C53 H53A 109.00 . no
C54 C53 H53B 109.00 . no
H53A C53 H53B 108.00 . no
C52 C53B H53D 107.00 . no
C54B C53B H53C 107.00 . no
C52 C53B H53C 107.00 . no
C54B C53B H53D 107.00 . no
H53C C53B H53D 107.00 . no
C53 C54 H54A 110.00 . no
C55 C54 H54B 110.00 . no
C53 C54 H54B 110.00 . no
C55 C54 H54A 110.00 . no
H54A C54 H54B 109.00 . no
C53B C54B H54C 107.00 . no
C53B C54B H54D 107.00 . no
C55B C54B H54D 107.00 . no
H54C C54B H54D 107.00 . no
C55B C54B H54C 107.00 . no
C54 C55 H55A 109.00 . no
C54 C55 H55B 109.00 . no
C54 C55 H55C 110.00 . no
H55A C55 H55B 109.00 . no
H55A C55 H55C 109.00 . no
H55B C55 H55C 109.00 . no
C54B C55B H55D 110.00 . no
C54B C55B H55E 110.00 . no
C54B C55B H55F 109.00 . no
H55D C55B H55E 110.00 . no
H55D C55B H55F 109.00 . no
H55E C55B H55F 109.00 . no
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
Se1 Fe1 2.3614(7) . yes
Se1 Se2 2.2836(5) 3_757 yes
Se2 Fe1 2.3570(7) . yes
Fe1 C1 2.152(4) . yes
Fe1 C2 2.195(4) . yes
Fe1 C3 2.128(4) . yes
Fe1 C4 2.132(4) . yes
Fe1 C5 2.172(4) . yes
Fe1 C56 1.777(4) . yes
O1 C56 1.129(5) . yes
C1 C2 1.433(5) . no
C1 C5 1.450(6) . no
C1 C6 1.488(5) . no
C2 C3 1.425(6) . no
C2 C16 1.492(6) . no
C3 C4 1.446(6) . no
C3 C26 1.490(5) . no
C4 C5 1.428(5) . no
C4 C36 1.489(6) . no
C5 C46 1.484(6) . no
C6 C7 1.391(5) . no
C6 C8 1.396(5) . no
C7 C9 1.393(6) . no
C8 C10 1.390(6) . no
C9 C11 1.380(7) . no
C10 C11 1.391(6) . no
C11 C12 1.507(6) . no
C12 C13 1.534(7) . no
C13 C14 1.519(7) . no
C14 C15 1.500(8) . no
C16 C17 1.395(5) . no
C16 C18 1.392(6) . no
C17 C19 1.392(6) . no
C18 C20 1.387(6) . no
C19 C21 1.384(6) . no
C20 C21 1.388(6) . no
C21 C22 1.531(7) . no
C22 C23 1.613(9) . no
C22 C23B 1.487(18) . no
C23 C24 1.514(11) . no
C23B C24B 1.43(3) . no
C24 C25 1.469(11) . no
C24B C25B 1.52(3) . no
C26 C28 1.389(6) . no
C26 C27 1.385(6) . no
C27 C29 1.390(6) . no
C28 C30 1.378(6) . no
C29 C31 1.386(8) . no
C30 C31 1.382(7) . no
C31 C32 1.512(6) . no
C32 C33 1.505(9) . no
C32 C33B 1.60(3) . no
C33 C34 1.543(8) . no
C33B C34B 1.60(3) . no
C34 C35 1.497(12) . no
C34B C35B 1.53(4) . no
C36 C37 1.396(6) . no
C36 C38 1.394(6) . no
C37 C39 1.385(8) . no
C38 C40 1.391(6) . no
C39 C41 1.389(7) . no
C40 C41 1.387(7) . no
C41 C42 1.521(7) . no
C42 C43 1.561(8) . no
C43 C44B 1.682(15) . no
C43 C44 1.684(12) . no
C44 C45 1.451(16) . no
C44B C45B 1.50(2) . no
C46 C47 1.407(6) . no
C46 C48 1.394(5) . no
C47 C49 1.390(6) . no
C48 C50 1.387(6) . no
C49 C51 1.385(6) . no
C50 C51 1.389(8) . no
C51 C52 1.513(8) . no
C52 C53B 1.447(19) . no
C52 C53 1.696(15) . no
C53 C54 1.361(18) . no
C53B C54B 1.47(3) . no
C54 C55 1.47(2) . no
C54B C55B 1.44(3) . no
C7 H7 0.9300 . no
C8 H8 0.9300 . no
C9 H9 0.9300 . no
C10 H10 0.9300 . no
C12 H12A 0.9700 . no
C12 H12B 0.9700 . no
C13 H13A 0.9700 . no
C13 H13B 0.9700 . no
C14 H14A 0.9700 . no
C14 H14B 0.9700 . no
C15 H15A 0.9600 . no
C15 H15B 0.9600 . no
C15 H15C 0.9600 . no
C17 H17 0.9300 . no
C18 H18 0.9300 . no
C19 H19 0.9300 . no
C20 H20 0.9300 . no
C22 H23A 0.9700 . no
C22 H23B 0.9700 . no
C22 H23C 0.9700 . no
C22 H23D 0.9700 . no
C23 H23E 0.9700 . no
C23 H23F 0.9700 . no
C23B H23G 0.9700 . no
C23B H23H 0.9700 . no
C24 H24A 0.9700 . no
C24 H24B 0.9700 . no
C24B H24C 0.9700 . no
C24B H24D 0.9700 . no
C25 H25A 0.9600 . no
C25 H25B 0.9600 . no
C25 H25C 0.9600 . no
C25B H25D 0.9600 . no
C25B H25F 0.9600 . no
C25B H25E 0.9600 . no
C27 H27 0.9300 . no
C28 H28 0.9300 . no
C29 H29 0.9300 . no
C30 H30 0.9300 . no
C32 H32C 0.9700 . no
C32 H32A 0.9700 . no
C32 H32B 0.9700 . no
C32 H32D 0.9700 . no
C33 H33A 0.9700 . no
C33 H33B 0.9700 . no
C33B H33C 0.9700 . no
C33B H33D 0.9700 . no
C34 H34A 0.9700 . no
C34 H34B 0.9700 . no
C34B H34C 0.9700 . no
C34B H34D 0.9700 . no
C35 H35A 0.9600 . no
C35 H35B 0.9600 . no
C35 H35C 0.9600 . no
C35B H35D 0.9600 . no
C35B H35E 0.9500 . no
C35B H35F 0.9600 . no
C37 H37 0.9300 . no
C38 H38 0.9300 . no
C39 H39 0.9300 . no
C40 H40 0.9300 . no
C42 H42B 0.9700 . no
C42 H42A 0.9700 . no
C43 H43B 0.9700 . no
C43 H43C 0.9700 . no
C43 H43A 0.9700 . no
C43 H43D 0.9700 . no
C44 H44B 0.9700 . no
C44 H44A 0.9700 . no
C44B H44D 0.9700 . no
C44B H44C 0.9700 . no
C45 H45A 0.9600 . no
C45 H45B 0.9600 . no
C45 H45C 0.9600 . no
C45B H45E 0.9600 . no
C45B H45F 0.9600 . no
C45B H45D 0.9600 . no
C47 H47 0.9300 . no
C48 H48 0.9300 . no
C49 H49 0.9300 . no
C50 H50 0.9300 . no
C52 H52B 0.9700 . no
C52 H52C 0.9700 . no
C52 H52D 0.9700 . no
C52 H52A 0.9700 . no
C53 H53A 0.9700 . no
C53 H53B 0.9700 . no
C53B H53C 0.9700 . no
C53B H53D 0.9700 . no
C54 H54A 0.9700 . no
C54 H54B 0.9700 . no
C54B H54C 0.9700 . no
C54B H54D 0.9700 . no
C55 H55B 0.9600 . no
C55 H55C 0.9600 . no
C55 H55A 0.9600 . no
C55B H55D 0.9600 . no
C55B H55E 0.9600 . no
C55B H55F 0.9600 . 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_publ_flag
C7 H7 Se1 0.9300 2.8700 3.701(4) 149.00 yes
C18 H18 Se2 0.9300 2.6900 3.202(4) 115.00 yes
C47 H47 Se1 0.9300 2.8900 3.186(4) 100.00 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_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 Se1 Se2 Fe1 -65.28(4) . 3_757 3_757 no
Se2 Se1 Fe1 Se2 56.00(3) 3_757 . . no
Se2 Se1 Fe1 C1 157.13(12) 3_757 . . no
Se2 Se1 Fe1 C2 155.8(2) 3_757 . . no
Se2 Se1 Fe1 C3 -133.59(19) 3_757 . . no
Se2 Se1 Fe1 C4 -134.00(11) 3_757 . . no
Se2 Se1 Fe1 C5 -167.95(11) 3_757 . . no
Se2 Se1 Fe1 C56 -31.24(14) 3_757 . . no
Se1 Se2 Fe1 Se1 -56.34(3) 3_757 . . no
Se1 Se2 Fe1 C1 -163.80(10) 3_757 . . no
Se1 Se2 Fe1 C2 158.85(9) 3_757 . . no
Se1 Se2 Fe1 C3 129.47(11) 3_757 . . no
Se1 Se2 Fe1 C4 144.7(2) 3_757 . . no
Se1 Se2 Fe1 C5 -151.72(14) 3_757 . . no
Se1 Se2 Fe1 C56 32.56(13) 3_757 . . no
Se1 Fe1 C1 C2 -178.8(2) . . . no
Se2 Fe1 C1 C2 -77.0(2) . . . no
C3 Fe1 C1 C2 35.9(2) . . . no
C4 Fe1 C1 C2 79.7(3) . . . no
C5 Fe1 C1 C2 116.4(3) . . . no
Se1 Fe1 C1 C5 64.8(2) . . . no
Se2 Fe1 C1 C5 166.66(19) . . . no
C2 Fe1 C1 C5 -116.4(3) . . . no
C3 Fe1 C1 C5 -80.5(2) . . . no
C4 Fe1 C1 C5 -36.7(2) . . . no
Se1 Fe1 C1 C6 -55.6(4) . . . no
Se2 Fe1 C1 C6 46.2(3) . . . no
C2 Fe1 C1 C6 123.1(5) . . . no
C3 Fe1 C1 C6 159.1(4) . . . no
C4 Fe1 C1 C6 -157.2(4) . . . no
C5 Fe1 C1 C6 -120.5(4) . . . no
Se1 Fe1 C5 C4 121.3(2) . . . no
Se2 Fe1 C5 C4 -138.6(2) . . . no
C1 Fe1 C5 C4 -119.4(3) . . . no
C2 Fe1 C5 C4 -81.2(2) . . . no
C3 Fe1 C5 C4 -38.6(2) . . . no
C56 Fe1 C5 C4 35.2(3) . . . no
Se1 Fe1 C5 C46 0.2(4) . . . no
Se2 Fe1 C5 C46 100.4(4) . . . no
C1 Fe1 C5 C46 119.5(5) . . . no
C2 Fe1 C5 C46 157.7(4) . . . no
C3 Fe1 C5 C46 -159.7(4) . . . no
C4 Fe1 C5 C46 -121.1(5) . . . no
C56 Fe1 C5 C46 -85.9(4) . . . no
Se1 Fe1 C2 C3 122.9(2) . . . no
Se2 Fe1 C2 C3 -133.9(2) . . . no
C1 Fe1 C2 C3 120.9(4) . . . no
C4 Fe1 C2 C3 38.9(2) . . . no
C5 Fe1 C2 C3 82.0(3) . . . no
C56 Fe1 C2 C3 -48.4(3) . . . no
Se1 Fe1 C2 C16 -118.9(3) . . . no
Se2 Fe1 C2 C16 -15.7(3) . . . no
C1 Fe1 C2 C16 -120.9(5) . . . no
Se1 Fe1 C2 C1 2.0(4) . . . no
Se2 Fe1 C2 C1 105.2(2) . . . no
C3 Fe1 C2 C1 -120.9(4) . . . no
C4 Fe1 C2 C1 -81.9(3) . . . no
C5 Fe1 C2 C1 -38.9(2) . . . no
C56 Fe1 C2 C1 -169.2(3) . . . no
C56 Fe1 C4 C36 -30.7(4) . . . no
C5 Fe1 C3 C2 -79.2(2) . . . no
C56 Fe1 C3 C2 142.5(2) . . . no
Se1 Fe1 C3 C4 -0.6(3) . . . no
Se2 Fe1 C3 C4 169.00(18) . . . no
C1 Fe1 C3 C4 81.0(2) . . . no
C2 Fe1 C3 C4 116.9(3) . . . no
C5 Fe1 C3 C4 37.7(2) . . . no
C56 Fe1 C3 C4 -100.6(2) . . . no
C3 Fe1 C2 C16 118.2(4) . . . no
C4 Fe1 C2 C16 157.1(4) . . . no
C5 Fe1 C2 C16 -159.8(4) . . . no
C56 Fe1 C2 C16 69.8(4) . . . no
C3 Fe1 C4 C36 -117.3(4) . . . no
C5 Fe1 C4 C36 125.4(5) . . . no
C4 Fe1 C3 C2 -116.9(3) . . . no
Se2 Fe1 C4 C3 -22.1(4) . . . no
C1 Fe1 C4 C3 -80.2(2) . . . no
C2 Fe1 C4 C3 -37.7(2) . . . no
C5 Fe1 C4 C3 -117.4(3) . . . no
C56 Fe1 C4 C3 86.6(2) . . . no
Se1 Fe1 C4 C5 -63.0(2) . . . no
Se2 Fe1 C4 C5 95.2(3) . . . no
C1 Fe1 C4 C5 37.1(2) . . . no
Se1 Fe1 C3 C26 118.7(3) . . . no
Se2 Fe1 C3 C26 -71.7(4) . . . no
C1 Fe1 C3 C26 -159.7(4) . . . no
Se1 Fe1 C3 C2 -117.5(2) . . . no
Se2 Fe1 C3 C2 52.1(2) . . . no
C1 Fe1 C3 C2 -36.0(2) . . . no
C56 Fe1 C3 C26 18.7(4) . . . no
C56 Fe1 C5 C1 154.6(2) . . . no
C2 Fe1 C4 C5 79.6(2) . . . no
Se1 Fe1 C5 C1 -119.3(2) . . . no
Se2 Fe1 C5 C1 -19.2(3) . . . no
C2 Fe1 C5 C1 38.2(2) . . . no
C3 Fe1 C5 C1 80.8(2) . . . no
C4 Fe1 C5 C1 119.4(3) . . . no
Se1 Fe1 C4 C3 179.65(19) . . . no
C2 Fe1 C4 C36 -155.0(4) . . . no
C3 Fe1 C4 C5 117.4(3) . . . no
C56 Fe1 C4 C5 -156.1(2) . . . no
C2 Fe1 C3 C26 -123.8(5) . . . no
C4 Fe1 C3 C26 119.3(5) . . . no
C5 Fe1 C3 C26 157.0(4) . . . no
C1 Fe1 C4 C36 162.5(4) . . . no
Se1 Fe1 C4 C36 62.4(4) . . . no
Se2 Fe1 C4 C36 -139.4(3) . . . no
C6 C1 C5 C46 -4.7(6) . . . no
Fe1 C1 C6 C8 -155.0(3) . . . no
C2 C1 C5 C46 169.9(4) . . . no
Fe1 C1 C6 C7 27.7(6) . . . no
C6 C1 C5 C4 -179.5(4) . . . no
C2 C1 C5 C4 -4.9(4) . . . no
Fe1 C1 C2 C3 -57.1(3) . . . no
Fe1 C1 C2 C16 130.2(4) . . . no
C5 C1 C2 Fe1 62.8(3) . . . no
C2 C1 C6 C7 122.4(5) . . . no
C2 C1 C6 C8 -60.4(6) . . . no
C5 C1 C6 C7 -64.0(6) . . . no
C5 C1 C6 C8 113.2(5) . . . no
C2 C1 C5 Fe1 -63.6(3) . . . no
Fe1 C1 C5 C46 -126.5(4) . . . no
C6 C1 C2 C16 7.6(6) . . . no
C6 C1 C2 Fe1 -122.6(4) . . . no
C5 C1 C2 C3 5.7(4) . . . no
C5 C1 C2 C16 -166.9(4) . . . no
C6 C1 C2 C3 -179.7(4) . . . no
C6 C1 C5 Fe1 121.7(4) . . . no
Fe1 C1 C5 C4 58.8(3) . . . no
C16 C2 C3 C4 168.4(4) . . . no
C3 C2 C16 C18 144.7(4) . . . no
C16 C2 C3 C26 -6.3(6) . . . no
C16 C2 C3 Fe1 -129.6(4) . . . no
Fe1 C2 C16 C18 51.9(5) . . . no
C1 C2 C16 C17 133.3(4) . . . no
Fe1 C2 C16 C17 -131.0(4) . . . no
C3 C2 C16 C17 -38.2(6) . . . no
C1 C2 C3 C26 -179.1(4) . . . no
C1 C2 C3 Fe1 57.6(3) . . . no
Fe1 C2 C3 C26 123.3(4) . . . no
C1 C2 C3 C4 -4.4(4) . . . no
Fe1 C2 C3 C4 -62.1(3) . . . no
C1 C2 C16 C18 -43.8(6) . . . no
C26 C3 C4 Fe1 -121.2(4) . . . no
C26 C3 C4 C5 176.2(4) . . . no
C2 C3 C4 C5 1.4(4) . . . no
C2 C3 C4 C36 -167.7(4) . . . no
C4 C3 C26 C27 127.8(4) . . . no
C4 C3 C26 C28 -54.8(5) . . . no
C26 C3 C4 C36 7.1(6) . . . no
Fe1 C3 C26 C27 37.7(6) . . . no
Fe1 C3 C26 C28 -145.0(3) . . . no
C2 C3 C26 C27 -58.4(6) . . . no
C2 C3 C26 C28 119.0(5) . . . no
C2 C3 C4 Fe1 64.0(3) . . . no
Fe1 C3 C4 C5 -62.6(3) . . . no
Fe1 C3 C4 C36 128.3(4) . . . no
C3 C4 C5 C1 2.2(4) . . . no
C3 C4 C5 Fe1 61.3(3) . . . no
C36 C4 C5 C1 170.6(4) . . . no
C3 C4 C5 C46 -172.5(4) . . . no
C36 C4 C5 Fe1 -130.4(4) . . . no
Fe1 C4 C36 C38 -152.4(3) . . . no
C3 C4 C36 C37 -57.0(6) . . . no
C3 C4 C36 C38 115.0(4) . . . no
C5 C4 C36 C37 136.2(5) . . . no
C5 C4 C36 C38 -51.8(6) . . . no
C36 C4 C5 C46 -4.1(6) . . . no
Fe1 C4 C36 C37 35.6(6) . . . no
Fe1 C4 C5 C1 -59.1(3) . . . no
Fe1 C4 C5 C46 126.2(4) . . . no
Fe1 C5 C46 C47 56.5(6) . . . no
Fe1 C5 C46 C48 -127.7(4) . . . no
C1 C5 C46 C47 149.3(4) . . . no
C1 C5 C46 C48 -34.9(6) . . . no
C4 C5 C46 C47 -36.9(6) . . . no
C4 C5 C46 C48 138.9(4) . . . no
C1 C6 C7 C9 174.9(4) . . . no
C8 C6 C7 C9 -2.4(6) . . . no
C1 C6 C8 C10 -174.5(4) . . . no
C7 C6 C8 C10 2.9(6) . . . no
C6 C7 C9 C11 0.0(7) . . . no
C6 C8 C10 C11 -1.0(7) . . . no
C7 C9 C11 C10 1.9(7) . . . no
C7 C9 C11 C12 -176.8(4) . . . no
C8 C10 C11 C9 -1.4(7) . . . no
C8 C10 C11 C12 177.3(4) . . . no
C9 C11 C12 C13 102.5(5) . . . no
C10 C11 C12 C13 -76.2(6) . . . no
C11 C12 C13 C14 -176.0(4) . . . no
C12 C13 C14 C15 -175.7(5) . . . no
C2 C16 C17 C19 -178.0(4) . . . no
C18 C16 C17 C19 -0.7(6) . . . no
C2 C16 C18 C20 179.7(4) . . . no
C17 C16 C18 C20 2.6(6) . . . no
C16 C17 C19 C21 -1.9(6) . . . no
C16 C18 C20 C21 -2.0(6) . . . no
C17 C19 C21 C20 2.5(7) . . . no
C17 C19 C21 C22 -178.1(4) . . . no
C18 C20 C21 C19 -0.6(7) . . . no
C18 C20 C21 C22 180.0(4) . . . no
C19 C21 C22 C23 -87.7(6) . . . no
C20 C21 C22 C23 91.7(6) . . . no
C21 C22 C23 C24 69.4(8) . . . no
C22 C23 C24 C25 176.9(6) . . . no
C3 C26 C27 C29 177.9(4) . . . no
C28 C26 C27 C29 0.5(6) . . . no
C3 C26 C28 C30 -177.2(4) . . . no
C27 C26 C28 C30 0.3(6) . . . no
C26 C27 C29 C31 -0.8(7) . . . no
C26 C28 C30 C31 -0.7(7) . . . no
C27 C29 C31 C30 0.4(8) . . . no
C27 C29 C31 C32 -176.2(5) . . . no
C28 C30 C31 C29 0.4(8) . . . no
C28 C30 C31 C32 176.9(5) . . . no
C29 C31 C32 C33 97.9(7) . . . no
C30 C31 C32 C33 -78.5(7) . . . no
C31 C32 C33 C34 -171.4(6) . . . no
C32 C33 C34 C35 169.5(7) . . . no
C4 C36 C37 C39 173.7(4) . . . no
C38 C36 C37 C39 1.7(7) . . . no
C4 C36 C38 C40 -173.1(4) . . . no
C37 C36 C38 C40 -0.7(6) . . . no
C36 C37 C39 C41 -0.4(8) . . . no
C36 C38 C40 C41 -1.6(6) . . . no
C37 C39 C41 C40 -1.8(8) . . . no
C37 C39 C41 C42 -177.7(5) . . . no
C38 C40 C41 C39 2.8(7) . . . no
C38 C40 C41 C42 178.6(4) . . . no
C39 C41 C42 C43 97.8(6) . . . no
C40 C41 C42 C43 -77.9(6) . . . no
C41 C42 C43 C44 -62.4(7) . . . no
C42 C43 C44 C45 -68.8(10) . . . no
C5 C46 C47 C49 176.6(4) . . . no
C48 C46 C47 C49 0.8(6) . . . no
C5 C46 C48 C50 -175.8(4) . . . no
C47 C46 C48 C50 0.1(6) . . . no
C46 C47 C49 C51 -1.2(7) . . . no
C46 C48 C50 C51 -0.6(7) . . . no
C47 C49 C51 C50 0.8(7) . . . no
C47 C49 C51 C52 -179.7(5) . . . no
C48 C50 C51 C49 0.1(8) . . . no
C48 C50 C51 C52 -179.4(5) . . . no
C49 C51 C52 C53 -94.2(7) . . . no
C50 C51 C52 C53 85.3(8) . . . no
C51 C52 C53 C54 176.1(9) . . . no
C52 C53 C54 C55 -174.9(10) . . . no
