#------------------------------------------------------------------------------
#$Date: 2021-04-05 16:57:43 +0200 (lun 05 de abr de 2021) $
#$Revision: 263786 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/67/7706766.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_7706766
loop_
_publ_author_name
'Smith, Danielle E.'
'Levason, William'
'Powell, James'
'Reid, Gillian'
_publ_section_title
;
 Synthesis, properties and structural features of molybdenum(v) oxide
 trichloride complexes with neutral chalcogenoether ligands.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4380
_journal_page_last               4389
_journal_paper_doi               10.1039/d1dt00038a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C4 H10 Cl3 Mo O Se2'
_chemical_formula_sum            'C4 H10 Cl3 Mo O Se2'
_chemical_formula_weight         434.33
_chemical_name_systematic        '[MoOCl3(MeSe(CH2)2SeMe)]'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-06-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-16 deposited with the CCDC.	2021-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.6596(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.45509(5)
_cell_length_b                   12.18741(7)
_cell_length_c                   12.53334(8)
_cell_measurement_reflns_used    30571
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      31.3350
_cell_measurement_theta_min      3.2060
_cell_volume                     1131.074(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      105(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  79.00   1.00    1.00    --  -10.20  38.00   0.00  111
  2  ω   -100.00  17.00   1.00    1.00    --  -10.20 -60.00  90.00  117
  3  ω   -100.00  17.00   1.00    1.00    --  -10.20 -60.00-120.00  117
  4  ω    -32.00  79.00   1.00    1.00    --  -10.20  38.00  60.00  111
  5  ω   -100.00  11.00   1.00    1.00    --  -10.20 -38.00-120.00  111
  6  ω    -38.00  79.00   1.00    1.00    --  -10.20  60.00 -90.00  117
  7  ω    -38.00  79.00   1.00    1.00    --  -10.20  60.00 120.00  117
  8  ω   -100.00  -5.00   1.00    1.00    --  -10.20 -38.00 -60.00   95
  9  ω    -32.00  79.00   1.00    1.00    --  -10.20  38.00-150.00  111
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0642871000
_diffrn_orient_matrix_UB_12      0.0404268000
_diffrn_orient_matrix_UB_13      0.0102286000
_diffrn_orient_matrix_UB_21      -0.0392197000
_diffrn_orient_matrix_UB_22      -0.0371668000
_diffrn_orient_matrix_UB_23      0.0341674000
_diffrn_orient_matrix_UB_31      0.0592192000
_diffrn_orient_matrix_UB_32      0.0192702000
_diffrn_orient_matrix_UB_33      0.0444270000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36105
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.512
_diffrn_reflns_theta_min         3.219
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    8.254
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark orange'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.551
_exptl_crystal_description       block
_exptl_crystal_F_000             812
_exptl_crystal_preparation       'Slow evporation from DCM'
_exptl_crystal_recrystallization_method 'Slow evporation from DCM'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.964
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         3593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0198
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0171P)²+0.8709P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0466
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3483
_reflns_number_total             3593
_reflns_threshold_expression     'I > 2σ(I)'
_iucr_refine_instructions_details
;
TITL moocl3(mese(ch2)2seme)-1_a.res in P2(1)/n
    moocl3(mese(ch2)2seme)-1.res
    created by SHELXL-2018/3 at 11:22:12 on 12-Jun-2020
REM Old TITL MoOCl3(MeSe(CH2)2SeMe)-1 in P2(1)/n
REM SHELXT solution in P2(1)/n: R1 0.040, Rweak 0.005, Alpha 0.019
REM <I/s> 2.780 for 120 systematic absences, Orientation as input
REM Formula found by SHELXT: C4 O Cl3 Se2 Mo
CELL 0.71073 7.455093 12.187409 12.533337 90 96.6596 90
ZERR 4 0.000046 0.000065 0.00008 0 0.0006 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H Cl Mo O Se
UNIT 16 40 12 4 4 8

L.S. 4 0 0
PLAN  5
SIZE 0.2 0.3 0.4
CONF
BOND
list 4
MORE -1
BOND $H
fmap 2 53
acta
REM <olex2.extras>
REM <HklSrc "%.\\MoOCl3(MeSe(CH2)2SeMe)-1.hkl">
REM </olex2.extras>

WGHT    0.017100    0.870900
FVAR       0.37129
MO1   4    0.514930    0.799104    0.396911    11.00000    0.01407    0.01060 =
         0.01031   -0.00003    0.00126   -0.00022
SE1   6    0.200489    0.708865    0.323157    11.00000    0.01231    0.01324 =
         0.01341   -0.00004    0.00075    0.00104
SE2   6    0.638934    0.599535    0.304076    11.00000    0.01497    0.01504 =
         0.01445   -0.00077    0.00024    0.00396
CL1   3    0.544993    0.677316    0.543824    11.00000    0.02265    0.01816 =
         0.01222    0.00405   -0.00136   -0.00137
CL3   3    0.823692    0.840902    0.427592    11.00000    0.01529    0.02302 =
         0.01960    0.00047    0.00151   -0.00294
CL2   3    0.501868    0.866379    0.220316    11.00000    0.02285    0.01625 =
         0.01311    0.00406    0.00286    0.00174
O1    5    0.403350    0.900136    0.450948    11.00000    0.02333    0.01634 =
         0.01673   -0.00192    0.00539    0.00225
C2    1    0.263464    0.607557    0.212774    11.00000    0.01715    0.01631 =
         0.01308   -0.00206    0.00136   -0.00086
AFIX  23
H2A   2    0.156474    0.566318    0.185745    11.00000   -1.20000
H2B   2    0.300305    0.649854    0.153474    11.00000   -1.20000
AFIX   0
C1    1    0.138807    0.605605    0.431607    11.00000    0.01962    0.02127 =
         0.01479   -0.00032    0.00415   -0.00506
AFIX 137
H1A   2    0.239744    0.558104    0.451878    11.00000   -1.50000
H1B   2    0.036597    0.562559    0.402916    11.00000   -1.50000
H1C   2    0.109653    0.645218    0.493521    11.00000   -1.50000
AFIX   0
C3    1    0.412510    0.527526    0.250580    11.00000    0.01893    0.01246 =
         0.01971   -0.00061    0.00548   -0.00119
AFIX  23
H3A   2    0.433270    0.479652    0.191413    11.00000   -1.20000
H3B   2    0.373570    0.482231    0.307228    11.00000   -1.20000
AFIX   0
C4    1    0.716852    0.637009    0.165905    11.00000    0.02177    0.02138 =
         0.02277   -0.00187    0.01032   -0.00213
AFIX 137
H4A   2    0.615529    0.663511    0.118675    11.00000   -1.50000
H4B   2    0.765650    0.573028    0.135139    11.00000   -1.50000
H4C   2    0.807859    0.692995    0.175661    11.00000   -1.50000
AFIX   0
HKLF 4




REM  moocl3(mese(ch2)2seme)-1_a.res in P2(1)/n
REM wR2 = 0.0466, GooF = S = 1.162, Restrained GooF = 1.162 for all data
REM R1 = 0.0198 for 3483 Fo > 4sig(Fo) and 0.0209 for all 3593 data
REM 102 parameters refined using 0 restraints

END  
     
WGHT      0.0171      0.8709 

REM Highest difference peak  0.856,  deepest hole -0.964,  1-sigma level  0.118
Q1    1   0.6142  0.7928  0.3931  11.00000  0.05    0.86
Q2    1   0.2979  0.7138  0.3232  11.00000  0.05    0.74
Q3    1   0.2017  0.7635  0.3201  11.00000  0.05    0.60
Q4    1   0.2047  0.6600  0.3203  11.00000  0.05    0.54
Q5    1   0.5191  0.7448  0.4004  11.00000  0.05    0.53

  REM The information below was added by Olex2.
  REM
  REM R1 = 0.0198 for 3483 Fo > 4sig(Fo) and 0.0209 for all 36967 data
  REM n/a parameters refined using n/a restraints
  REM Highest difference peak 0.86, deepest hole -0.96
  REM Mean Shift 0, Max Shift -0.002.

  REM +++ Tabular Listing of Refinement Information +++
  REM R1_all = 0.0209
  REM R1_gt = 0.0198
  REM wR_ref = 0.0466
  REM GOOF = 1.162
  REM Shift_max = -0.002
  REM Shift_mean = 0
  REM Reflections_all = 36967
  REM Reflections_gt = 3483
  REM Parameters = n/a
  REM Hole = -0.96
  REM Peak = 0.86
  REM Flack = n/a

  
;
_cod_data_source_file            d1dt00038a2.cif
_cod_data_source_block           moocl3(mese(ch2)2seme)-1
_cod_depositor_comments
'Adding full bibliography for 7706761--7706769.cif.'
_cod_database_code               7706766
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         MoOCl3Se2C4H10
_chemical_oxdiff_usercomment     'Large Dark Green Block'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.289
_shelx_estimated_absorpt_t_min   0.137
_reflns_odcompleteness_completeness 99.41
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.64
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.992
_oxdiff_exptl_absorpt_empirical_full_min 0.666
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.51493(2) 0.79910(2) 0.39691(2) 0.01167(4) Uani 1 1 d . . . . .
Se1 Se 0.20049(2) 0.70887(2) 0.32316(2) 0.01305(5) Uani 1 1 d . . . . .
Se2 Se 0.63893(2) 0.59953(2) 0.30408(2) 0.01494(5) Uani 1 1 d . . . . .
Cl1 Cl 0.54499(6) 0.67732(4) 0.54382(3) 0.01794(9) Uani 1 1 d . . . . .
Cl3 Cl 0.82369(6) 0.84090(4) 0.42759(4) 0.01935(9) Uani 1 1 d . . . . .
Cl2 Cl 0.50187(6) 0.86638(4) 0.22032(3) 0.01734(9) Uani 1 1 d . . . . .
O1 O 0.40335(19) 0.90014(11) 0.45095(11) 0.0186(3) Uani 1 1 d . . . . .
C2 C 0.2635(2) 0.60756(15) 0.21277(15) 0.0155(3) Uani 1 1 d . . . . .
H2A H 0.156474 0.566318 0.185745 0.019 Uiso 1 1 calc R . . . .
H2B H 0.300305 0.649854 0.153474 0.019 Uiso 1 1 calc R . . . .
C1 C 0.1388(3) 0.60561(16) 0.43161(15) 0.0184(3) Uani 1 1 d . . . . .
H1A H 0.239744 0.558104 0.451878 0.028 Uiso 1 1 calc GR . . . .
H1B H 0.036597 0.562559 0.402916 0.028 Uiso 1 1 calc GR . . . .
H1C H 0.109653 0.645218 0.493521 0.028 Uiso 1 1 calc GR . . . .
C3 C 0.4125(2) 0.52753(14) 0.25058(16) 0.0168(3) Uani 1 1 d . . . . .
H3A H 0.433270 0.479652 0.191413 0.020 Uiso 1 1 calc R . . . .
H3B H 0.373570 0.482231 0.307228 0.020 Uiso 1 1 calc R . . . .
C4 C 0.7169(3) 0.63701(17) 0.16591(17) 0.0214(4) Uani 1 1 d . . . . .
H4A H 0.615529 0.663511 0.118675 0.032 Uiso 1 1 calc GR . . . .
H4B H 0.765650 0.573028 0.135139 0.032 Uiso 1 1 calc GR . . . .
H4C H 0.807859 0.692995 0.175661 0.032 Uiso 1 1 calc GR . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mo1 0.01407(8) 0.01060(7) 0.01031(8) -0.00003(5) 0.00126(5) -0.00022(5)
Se1 0.01231(8) 0.01324(8) 0.01341(9) -0.00004(6) 0.00075(6) 0.00104(6)
Se2 0.01497(9) 0.01504(8) 0.01445(9) -0.00077(6) 0.00024(6) 0.00396(6)
Cl1 0.0227(2) 0.01816(18) 0.01222(19) 0.00405(15) -0.00136(16) -0.00137(16)
Cl3 0.01529(19) 0.0230(2) 0.0196(2) 0.00047(16) 0.00151(16) -0.00294(15)
Cl2 0.0228(2) 0.01625(18) 0.01311(19) 0.00406(15) 0.00286(16) 0.00174(15)
O1 0.0233(7) 0.0163(6) 0.0167(7) -0.0019(5) 0.0054(5) 0.0023(5)
C2 0.0172(8) 0.0163(8) 0.0131(8) -0.0021(6) 0.0014(6) -0.0009(6)
C1 0.0196(9) 0.0213(8) 0.0148(8) -0.0003(7) 0.0042(7) -0.0051(7)
C3 0.0189(8) 0.0125(7) 0.0197(9) -0.0006(6) 0.0055(7) -0.0012(6)
C4 0.0218(9) 0.0214(9) 0.0228(10) -0.0019(7) 0.0103(8) -0.0021(7)
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
Se1 Mo1 Se2 79.763(7) . . ?
Cl1 Mo1 Se1 90.645(13) . . ?
Cl1 Mo1 Se2 77.220(12) . . ?
Cl3 Mo1 Se1 163.076(14) . . ?
Cl3 Mo1 Se2 83.987(13) . . ?
Cl3 Mo1 Cl1 90.349(17) . . ?
Cl3 Mo1 Cl2 90.648(17) . . ?
Cl2 Mo1 Se1 83.009(13) . . ?
Cl2 Mo1 Se2 83.968(12) . . ?
Cl2 Mo1 Cl1 160.950(17) . . ?
O1 Mo1 Se1 89.17(5) . . ?
O1 Mo1 Se2 168.15(5) . . ?
O1 Mo1 Cl1 98.86(5) . . ?
O1 Mo1 Cl3 107.37(5) . . ?
O1 Mo1 Cl2 98.99(5) . . ?
C2 Se1 Mo1 103.50(5) . . ?
C1 Se1 Mo1 107.17(6) . . ?
C1 Se1 C2 100.47(8) . . ?
C3 Se2 Mo1 102.25(5) . . ?
C4 Se2 Mo1 107.65(6) . . ?
C4 Se2 C3 97.79(8) . . ?
Se1 C2 H2A 108.6 . . ?
Se1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 Se1 114.47(13) . . ?
C3 C2 H2A 108.6 . . ?
C3 C2 H2B 108.6 . . ?
Se1 C1 H1A 109.5 . . ?
Se1 C1 H1B 109.5 . . ?
Se1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Se2 C3 H3A 109.0 . . ?
Se2 C3 H3B 109.0 . . ?
C2 C3 Se2 113.10(12) . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
Se2 C4 H4A 109.5 . . ?
Se2 C4 H4B 109.5 . . ?
Se2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
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
Mo1 Se1 2.6564(2) . ?
Mo1 Se2 2.8937(2) . ?
Mo1 Cl1 2.3554(4) . ?
Mo1 Cl3 2.3453(5) . ?
Mo1 Cl2 2.3517(4) . ?
Mo1 O1 1.6726(13) . ?
Se1 C2 1.9518(18) . ?
Se1 C1 1.9462(19) . ?
Se2 C3 1.9511(18) . ?
Se2 C4 1.944(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.513(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
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
Se1 C2 C3 Se2 -59.81(16) . . . . ?
