# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_170304LT_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1543179'
_audit_update_record             
;
2017-04-08 deposited with the CCDC.
2018-01-10 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
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
_cell_length_a                   8.6243(17)
_cell_length_b                   4.9175(10)
_cell_length_c                   47.290(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.790(4)
_cell_angle_gamma                90
_cell_volume                     2001.18
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.2122(4) 1.3245(7) 0.33134(7)
H1 H 0.1111 1.3545 0.3376
C2 C 0.3144(4) 1.1470(6) 0.34379(7)
H2 H 0.2904 1.0382 0.3595
C3 C 0.4626(3) 1.1344(6) 0.33149(6)
C4 C 0.5929(4) 0.9663(6) 0.34028(7)
C5 C 0.7313(4) 0.9896(6) 0.32645(7)
C6 C 0.7456(3) 1.1685(6) 0.30337(6)
C7 C 0.8793(4) 1.2118(6) 0.28705(7)
H7 H 0.9747 1.1181 0.2909
C8 C 0.8587(4) 1.3944(7) 0.26601(7)
H8 H 0.9374 1.4420 0.2538
C9 C 0.6156(4) 1.3261(6) 0.29448(6)
C10 C 0.4761(3) 1.3093(6) 0.30836(6)
C11 C 0.6024(4) 0.7657(6) 0.36266(7)
H11 H 0.5200 0.7214 0.3742
C12 C 0.7492(4) 0.6462(6) 0.36490(6)
C13 C 0.8092(4) 0.4341(6) 0.38487(7)
C14 C 0.7050(4) 0.3415(6) 0.40767(7)
H14A H 0.6109 0.2546 0.3986
H14B H 0.6715 0.5023 0.4183
C15 C 0.7865(4) 0.1401(6) 0.42844(7)
H15A H 0.8145 -0.0245 0.4179
H15B H 0.8842 0.2235 0.4365
C16 C 0.6890(4) 0.0552(6) 0.45272(7)
H16A H 0.5937 -0.0381 0.4450
H16B H 0.6572 0.2190 0.4631
C17 C 0.7808(4) -0.1354(6) 0.47326(7)
H17A H 0.8080 -0.3011 0.4628
H17B H 0.8792 -0.0444 0.4797
C18 C 0.6979(4) -0.2215(6) 0.49929(7)
H18A H 0.5994 -0.3142 0.4932
H18B H 0.6720 -0.0580 0.5103
C19 C 0.7983(4) -0.4123(7) 0.51822(7)
H19A H 0.8991 -0.3218 0.5230
H19B H 0.8197 -0.5777 0.5072
C20 C 0.7297(4) -0.4998(6) 0.54577(7)
H20A H 0.7120 -0.3367 0.5574
H20B H 0.6278 -0.5880 0.5413
C21 C 0.8359(4) -0.6968(7) 0.56289(7)
H21A H 0.8514 -0.8611 0.5513
H21B H 0.9386 -0.6098 0.5668
C22 C 0.7731(4) -0.7833(8) 0.59095(7)
H22A H 0.7643 -0.6235 0.6031
H22B H 0.8441 -0.9152 0.6004
H22C H 0.6704 -0.8666 0.5873
O1 O 0.9401(3) 0.3428(5) 0.38295(5)
S1 S 0.87444(9) 0.77274(15) 0.34053(2)
Se1 Se 0.29050(4) 1.50667(6) 0.30036(2)
Se2 Se 0.65819(4) 1.54588(6) 0.26324(2)

#END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_170229LT_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1543182'
_audit_update_record             
;
2017-04-08 deposited with the CCDC.
2018-01-10 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   6.4352(2)
_cell_length_b                   8.6590(3)
_cell_length_c                   36.1952(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.2840(10)
_cell_angle_gamma                90
_cell_volume                     2016.86
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Se1 Se 0.09567(3) 0.44539(2) 0.16972(2)
S1 S -0.59773(8) 0.21524(6) 0.23980(2)
S2 S -0.49863(8) -0.13405(6) 0.19288(2)
O1 O 0.4846(2) 0.47882(18) 0.12660(4)
C1 C -0.0941(3) 0.2892(2) 0.18111(5)
C2 C -0.2712(3) 0.3047(2) 0.20424(5)
C3 C -0.3987(3) 0.1762(2) 0.20917(5)
C4 C -0.5120(3) 0.4035(3) 0.24526(6)
H2 H -0.5780 0.4768 0.2608
C5 C -0.3413(3) 0.4351(2) 0.22507(6)
H1 H -0.2750 0.5332 0.2247
C6 C -0.3561(3) 0.0349(2) 0.19133(6)
C7 C -0.3218(4) -0.2260(3) 0.16447(6)
H24 H -0.3356 -0.3303 0.1567
C8 C -0.1624(3) -0.1341(2) 0.15459(6)
H23 H -0.0512 -0.1671 0.1393
C9 C -0.1781(3) 0.0185(2) 0.16948(5)
C10 C -0.0438(3) 0.1480(2) 0.16446(5)
C11 C 0.1422(3) 0.1541(2) 0.14271(5)
H3 H 0.1954 0.0669 0.1299
C12 C 0.2360(3) 0.2952(2) 0.14191(5)
C13 C 0.4260(3) 0.3452(2) 0.12288(5)
C14 C 0.5418(3) 0.2318(2) 0.09878(6)
H4 H 0.4467 0.1917 0.0795
H22 H 0.5888 0.1434 0.1140
C15 C 0.7295(3) 0.3067(2) 0.08047(6)
H21 H 0.6816 0.3977 0.0662
H20 H 0.8251 0.3441 0.1000
C16 C 0.8495(3) 0.2008(2) 0.05475(6)
H6 H 0.7554 0.1616 0.0352
H5 H 0.9032 0.1112 0.0688
C17 C 1.0306(3) 0.2871(2) 0.03713(6)
H8 H 0.9754 0.3807 0.0248
H7 H 1.1260 0.3216 0.0570
C18 C 1.1553(3) 0.1950(3) 0.00903(6)
H19 H 1.2132 0.1018 0.0211
H18 H 1.0617 0.1605 -0.0111
C19 C 1.3321(3) 0.2893(3) -0.00732(6)
H17 H 1.4276 0.3195 0.0129
H9 H 1.2733 0.3853 -0.0179
C20 C 1.4578(3) 0.2080(3) -0.03711(6)
H15 H 1.5087 0.1081 -0.0274
H16 H 1.3665 0.1863 -0.0586
C21 C 1.6419(4) 0.3038(3) -0.04978(6)
H10 H 1.7350 0.3224 -0.0284
H11 H 1.5906 0.4054 -0.0585
C22 C 1.7672(4) 0.2289(3) -0.08065(6)
H12 H 1.8188 0.1281 -0.0723
H13 H 1.8851 0.2953 -0.0870
H14 H 1.6783 0.2150 -0.1025

#END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_170228LT_0m
_database_code_depnum_ccdc_archive 'CCDC 1543181'
_audit_update_record             
;
2017-04-08 deposited with the CCDC.
2018-01-10 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z
_cell_length_a                   6.5135(12)
_cell_length_b                   8.7130(16)
_cell_length_c                   36.226(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.505(4)
_cell_angle_gamma                90
_cell_volume                     2055.82
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Se1 Se 0.90083(6) 0.94528(5) 0.83182(2)
Se2 Se 1.59962(6) 0.71615(5) 0.75936(2)
Se3 Se 1.49856(7) 0.35365(5) 0.80935(2)
O1 O 0.5152(4) 0.9791(4) 0.87417(9)
C1 C 0.7614(6) 0.7948(5) 0.85956(12)
C2 C 0.5715(6) 0.8463(5) 0.87787(12)
C3 C 0.4561(6) 0.7337(5) 0.90165(13)
H1 H 0.5496 0.6935 0.9211
H2 H 0.4101 0.6461 0.8863
C4 C 0.2692(6) 0.8078(5) 0.91988(12)
H19 H 0.3160 0.8979 0.9343
H18 H 0.1752 0.8454 0.9003
C5 C 0.1500(6) 0.7021(5) 0.94522(13)
H4 H 0.2426 0.6626 0.9648
H3 H 0.0974 0.6134 0.9309
C6 C -0.0292(6) 0.7871(5) 0.96275(13)
H16 H 0.0252 0.8798 0.9753
H17 H -0.1229 0.8220 0.9428
C7 C -0.1540(7) 0.6956(5) 0.99057(14)
H5 H -0.2115 0.6034 0.9783
H15 H -0.0623 0.6607 1.0108
C8 C -0.3285(7) 0.7896(5) 1.00670(13)
H6 H -0.4224 0.8200 0.9864
H7 H -0.2702 0.8847 1.0174
C9 C -0.4542(7) 0.7082(5) 1.03646(14)
H8 H -0.5040 0.6088 1.0266
H14 H -0.3645 0.6866 1.0580
C10 C -0.6368(7) 0.8031(5) 1.04889(14)
H13 H -0.5865 0.9039 1.0578
H9 H -0.7279 0.8220 1.0273
C11 C -0.7612(8) 0.7290(6) 1.07916(14)
H10 H -0.8121 0.6291 1.0707
H11 H -0.8777 0.7952 1.0853
H12 H -0.6744 0.7148 1.1011
C12 C 0.8517(6) 0.6550(5) 0.85854(12)
H20 H 0.7970 0.5681 0.8709
C13 C 1.0378(6) 0.6483(5) 0.83725(12)
C14 C 1.0874(6) 0.7880(5) 0.82038(12)
C15 C 1.2629(6) 0.8042(5) 0.79770(12)
C16 C 1.3872(6) 0.6754(5) 0.79274(12)
C17 C 1.4934(7) 0.9163(5) 0.75617(13)
H21 H 1.5517 0.9945 0.7413
C18 C 1.3273(6) 0.9372(5) 0.77703(12)
H22 H 1.2569 1.0326 0.7782
C19 C 1.3452(6) 0.5357(5) 0.81045(12)
C20 C 1.2988(7) 0.2695(5) 0.83995(14)
H24 H 1.3036 0.1670 0.8488
C21 C 1.1469(6) 0.3686(5) 0.84817(13)
H23 H 1.0339 0.3411 0.8632
C22 C 1.1693(6) 0.5202(5) 0.83240(12)

#END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_170237LT_0m
_database_code_depnum_ccdc_archive 'CCDC 1543180'
_audit_update_record             
;
2017-04-08 deposited with the CCDC.
2018-01-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H24 O2 Se2'
_chemical_formula_weight         478.33

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   8.8400(4)
_cell_length_b                   7.9440(3)
_cell_length_c                   28.2943(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.4670(10)
_cell_angle_gamma                90
_cell_volume                     1965.31(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7622
_cell_measurement_theta_min      2.5407
_cell_measurement_theta_max      26.2995

_exptl_crystal_description       Columnar
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    3.776
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7766
_exptl_absorpt_correction_T_max  0.9485
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 16.6666
_diffrn_reflns_number            12117
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.455
_diffrn_reflns_theta_max         26.351
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3995
_reflns_number_gt                3454
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+0.0777P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3995
_refine_ls_number_parameters     236
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0952
_refine_ls_wR_factor_gt          0.0818
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_restrained_S_all      1.214
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Se1 Se 0.39234(4) 0.72655(4) 0.71767(2) 0.02396(11) Uani 1 1 d . . . . .
Se2 Se 0.75638(4) 0.56068(4) 0.78360(2) 0.02303(11) Uani 1 1 d . . . . .
O1 O 0.2247(3) 0.7004(3) 0.88573(8) 0.0238(5) Uani 1 1 d . . . . .
O2 O 0.2770(2) 0.6118(3) 1.00979(8) 0.0239(5) Uani 1 1 d . . . . .
C1 C 0.4387(4) 0.6784(4) 0.78284(11) 0.0196(7) Uani 1 1 d . . . . .
C2 C 0.3102(3) 0.7085(4) 0.80597(12) 0.0191(7) Uani 1 1 d . . . . .
C3 C 0.1764(4) 0.7654(4) 0.77546(13) 0.0258(8) Uani 1 1 d . . . . .
H2 H 0.0831 0.7903 0.7869 0.031 Uiso 1 1 calc R U . . .
C4 C 0.1941(4) 0.7808(4) 0.72933(13) 0.0292(8) Uani 1 1 d . . . . .
H1 H 0.1145 0.8155 0.7050 0.035 Uiso 1 1 calc R U . . .
C5 C 0.3315(4) 0.6754(4) 0.85514(12) 0.0208(7) Uani 1 1 d . . . . .
C6 C 0.2953(4) 0.6519(4) 0.93024(11) 0.0210(7) Uani 1 1 d . . . . .
C7 C 0.2133(3) 0.6632(4) 0.97146(11) 0.0171(6) Uani 1 1 d . . . . .
C8 C 0.0550(3) 0.7375(4) 0.96593(11) 0.0167(7) Uani 1 1 d . . . . .
H3 H -0.0143 0.6690 0.9429 0.020 Uiso 1 1 calc R U . . .
H4 H 0.0577 0.8527 0.9528 0.020 Uiso 1 1 calc R U . . .
C9 C -0.0079(3) 0.7447(4) 1.01297(11) 0.0181(7) Uani 1 1 d . . . . .
H5 H 0.0590 0.8184 1.0353 0.022 Uiso 1 1 calc R U . . .
H6 H -0.0035 0.6303 1.0270 0.022 Uiso 1 1 calc R U . . .
C10 C -0.1714(3) 0.8092(4) 1.00889(11) 0.0192(7) Uani 1 1 d . . . . .
H8 H -0.1770 0.9234 0.9948 0.023 Uiso 1 1 calc R U . . .
H7 H -0.2395 0.7347 0.9872 0.023 Uiso 1 1 calc R U . . .
C11 C -0.2265(3) 0.8153(4) 1.05719(12) 0.0209(7) Uani 1 1 d . . . . .
H9 H -0.2178 0.7011 1.0714 0.025 Uiso 1 1 calc R U . . .
H21 H -0.1581 0.8905 1.0785 0.025 Uiso 1 1 calc R U . . .
C12 C -0.3897(3) 0.8759(4) 1.05556(11) 0.0197(7) Uani 1 1 d . . . . .
H10 H -0.4582 0.8018 1.0339 0.024 Uiso 1 1 calc R U . . .
H11 H -0.3982 0.9910 1.0420 0.024 Uiso 1 1 calc R U . . .
C13 C -0.4435(3) 0.8781(4) 1.10431(11) 0.0193(7) Uani 1 1 d . . . . .
H13 H -0.4356 0.7629 1.1178 0.023 Uiso 1 1 calc R U . . .
H12 H -0.3745 0.9516 1.1260 0.023 Uiso 1 1 calc R U . . .
C14 C -0.6063(4) 0.9398(4) 1.10275(11) 0.0195(7) Uani 1 1 d . . . . .
H20 H -0.6751 0.8651 1.0814 0.023 Uiso 1 1 calc R U . . .
H19 H -0.6143 1.0540 1.0886 0.023 Uiso 1 1 calc R U . . .
C15 C -0.6617(4) 0.9463(4) 1.15105(11) 0.0192(7) Uani 1 1 d . . . . .
H18 H -0.5941 1.0217 1.1726 0.023 Uiso 1 1 calc R U . . .
H17 H -0.6550 0.8323 1.1653 0.023 Uiso 1 1 calc R U . . .
C16 C -0.8256(4) 1.0092(4) 1.14713(13) 0.0267(8) Uani 1 1 d . . . . .
H14 H -0.8335 1.1204 1.1319 0.040 Uiso 1 1 calc R U . . .
H15 H -0.8549 1.0174 1.1791 0.040 Uiso 1 1 calc R U . . .
H16 H -0.8940 0.9303 1.1278 0.040 Uiso 1 1 calc R U . . .
C17 C 0.4377(4) 0.5987(4) 0.92811(11) 0.0188(7) Uani 1 1 d . . . . .
H22 H 0.5083 0.5586 0.9543 0.023 Uiso 1 1 calc R U . . .
C18 C 0.4650(4) 0.6122(4) 0.88081(11) 0.0203(7) Uani 1 1 d . . . . .
C19 C 0.5912(4) 0.5786(4) 0.85703(11) 0.0182(7) Uani 1 1 d . . . . .
C20 C 0.5754(3) 0.6143(4) 0.80797(11) 0.0170(6) Uani 1 1 d . . . . .
C21 C 0.8367(4) 0.4940(4) 0.84563(12) 0.0274(8) Uani 1 1 d . . . . .
H23 H 0.9377 0.4520 0.8541 0.033 Uiso 1 1 calc R U . . .
C22 C 0.7379(4) 0.5112(4) 0.87718(12) 0.0228(7) Uani 1 1 d . . . . .
H24 H 0.7626 0.4814 0.9099 0.027 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 C1 1.869(3) . ?
Se1 C4 1.880(4) . ?
Se2 C21 1.870(3) . ?
Se2 C20 1.882(3) . ?
O1 C6 1.376(4) . ?
O1 C5 1.385(4) . ?
O2 C7 1.216(4) . ?
C1 C20 1.404(4) . ?
C1 C2 1.413(4) . ?
C2 C5 1.401(5) . ?
C2 C3 1.431(4) . ?
C3 C4 1.343(5) . ?
C3 H2 0.9500 . ?
C4 H1 0.9500 . ?
C5 C18 1.386(5) . ?
C6 C17 1.338(4) . ?
C6 C7 1.464(4) . ?
C7 C8 1.505(4) . ?
C8 C9 1.517(4) . ?
C8 H3 0.9900 . ?
C8 H4 0.9900 . ?
C9 C10 1.522(4) . ?
C9 H5 0.9900 . ?
C9 H6 0.9900 . ?
C10 C11 1.518(4) . ?
C10 H8 0.9900 . ?
C10 H7 0.9900 . ?
C11 C12 1.515(4) . ?
C11 H9 0.9900 . ?
C11 H21 0.9900 . ?
C12 C13 1.524(4) . ?
C12 H10 0.9900 . ?
C12 H11 0.9900 . ?
C13 C14 1.514(4) . ?
C13 H13 0.9900 . ?
C13 H12 0.9900 . ?
C14 C15 1.519(4) . ?
C14 H20 0.9900 . ?
C14 H19 0.9900 . ?
C15 C16 1.521(4) . ?
C15 H18 0.9900 . ?
C15 H17 0.9900 . ?
C16 H14 0.9800 . ?
C16 H15 0.9800 . ?
C16 H16 0.9800 . ?
C17 C18 1.398(4) . ?
C17 H22 0.9500 . ?
C18 C19 1.411(4) . ?
C19 C20 1.403(4) . ?
C19 C22 1.440(4) . ?
C21 C22 1.345(5) . ?
C21 H23 0.9500 . ?
C22 H24 0.9500 . ?

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
C1 Se1 C4 87.04(15) . . ?
C21 Se2 C20 86.90(14) . . ?
C6 O1 C5 105.8(3) . . ?
C20 C1 C2 121.2(3) . . ?
C20 C1 Se1 128.4(2) . . ?
C2 C1 Se1 110.4(2) . . ?
C5 C2 C1 115.4(3) . . ?
C5 C2 C3 129.6(3) . . ?
C1 C2 C3 115.0(3) . . ?
C4 C3 C2 114.3(3) . . ?
C4 C3 H2 122.9 . . ?
C2 C3 H2 122.9 . . ?
C3 C4 Se1 113.3(3) . . ?
C3 C4 H1 123.4 . . ?
Se1 C4 H1 123.4 . . ?
O1 C5 C18 109.3(3) . . ?
O1 C5 C2 126.1(3) . . ?
C18 C5 C2 124.6(3) . . ?
C17 C6 O1 110.5(3) . . ?
C17 C6 C7 129.4(3) . . ?
O1 C6 C7 120.1(3) . . ?
O2 C7 C6 118.1(3) . . ?
O2 C7 C8 121.7(3) . . ?
C6 C7 C8 120.2(3) . . ?
C7 C8 C9 112.2(3) . . ?
C7 C8 H3 109.2 . . ?
C9 C8 H3 109.2 . . ?
C7 C8 H4 109.2 . . ?
C9 C8 H4 109.2 . . ?
H3 C8 H4 107.9 . . ?
C8 C9 C10 114.4(3) . . ?
C8 C9 H5 108.7 . . ?
C10 C9 H5 108.7 . . ?
C8 C9 H6 108.7 . . ?
C10 C9 H6 108.7 . . ?
H5 C9 H6 107.6 . . ?
C11 C10 C9 111.7(2) . . ?
C11 C10 H8 109.3 . . ?
C9 C10 H8 109.3 . . ?
C11 C10 H7 109.3 . . ?
C9 C10 H7 109.3 . . ?
H8 C10 H7 107.9 . . ?
C12 C11 C10 114.4(3) . . ?
C12 C11 H9 108.7 . . ?
C10 C11 H9 108.7 . . ?
C12 C11 H21 108.7 . . ?
C10 C11 H21 108.7 . . ?
H9 C11 H21 107.6 . . ?
C11 C12 C13 113.5(3) . . ?
C11 C12 H10 108.9 . . ?
C13 C12 H10 108.9 . . ?
C11 C12 H11 108.9 . . ?
C13 C12 H11 108.9 . . ?
H10 C12 H11 107.7 . . ?
C14 C13 C12 113.5(3) . . ?
C14 C13 H13 108.9 . . ?
C12 C13 H13 108.9 . . ?
C14 C13 H12 108.9 . . ?
C12 C13 H12 108.9 . . ?
H13 C13 H12 107.7 . . ?
C13 C14 C15 114.6(3) . . ?
C13 C14 H20 108.6 . . ?
C15 C14 H20 108.6 . . ?
C13 C14 H19 108.6 . . ?
C15 C14 H19 108.6 . . ?
H20 C14 H19 107.6 . . ?
C14 C15 C16 112.1(3) . . ?
C14 C15 H18 109.2 . . ?
C16 C15 H18 109.2 . . ?
C14 C15 H17 109.2 . . ?
C16 C15 H17 109.2 . . ?
H18 C15 H17 107.9 . . ?
C15 C16 H14 109.5 . . ?
C15 C16 H15 109.5 . . ?
H14 C16 H15 109.5 . . ?
C15 C16 H16 109.5 . . ?
H14 C16 H16 109.5 . . ?
H15 C16 H16 109.5 . . ?
C6 C17 C18 108.4(3) . . ?
C6 C17 H22 125.8 . . ?
C18 C17 H22 125.8 . . ?
C5 C18 C17 106.0(3) . . ?
C5 C18 C19 119.4(3) . . ?
C17 C18 C19 134.6(3) . . ?
C20 C19 C18 117.6(3) . . ?
C20 C19 C22 114.8(3) . . ?
C18 C19 C22 127.6(3) . . ?
C19 C20 C1 121.8(3) . . ?
C19 C20 Se2 110.5(2) . . ?
C1 C20 Se2 127.7(2) . . ?
C22 C21 Se2 113.6(3) . . ?
C22 C21 H23 123.2 . . ?
Se2 C21 H23 123.2 . . ?
C21 C22 C19 114.2(3) . . ?
C21 C22 H24 122.9 . . ?
C19 C22 H24 122.9 . . ?

_refine_diff_density_max         0.619
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.230

_shelxl_version_number           2014/6

