# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# 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_P1
_database_code_depnum_ccdc_archive 'CCDC 1818833'
_audit_update_record             
;
2018-01-23 deposited with the CCDC.
2018-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C98 H82 F4 N4 O2 S2 Se2'
_chemical_formula_sum            'C98 H82 F4 N4 O2 S2 Se2'
_chemical_formula_weight         1645.71

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.859(7)
_cell_length_b                   16.153(4)
_cell_length_c                   16.230(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.79(3)
_cell_angle_gamma                90
_cell_volume                     8323(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    120.0(1)
_cell_measurement_reflns_used    2887
_cell_measurement_theta_min      3.295
_cell_measurement_theta_max      25.544

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_F_000             3400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    1.000
_shelx_estimated_absorpt_T_min   0.753
_shelx_estimated_absorpt_T_max   0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62411
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2116
_diffrn_reflns_number            26687
_diffrn_reflns_av_unetI/netI     0.1324
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.141
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7330
_reflns_number_gt                3420
_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       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29c (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_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)+(0.1755P)²+15.5372P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7330
_refine_ls_number_parameters     506
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.2002
_refine_ls_R_factor_gt           0.1058
_refine_ls_wR_factor_ref         0.3438
_refine_ls_wR_factor_gt          0.2630
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.009
_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 0.44346(3) 0.92166(6) 0.29506(6) 0.0634(5) Uani 1 1 d . . . . .
S1 S 0.32676(7) 0.93975(15) 0.11901(15) 0.0593(8) Uani 1 1 d . . . . .
O1 O 0.51128(19) 0.8880(4) 0.4005(4) 0.0681(19) Uani 1 1 d . . . . .
N1 N 0.5016(4) 1.2693(7) 0.4309(7) 0.124(5) Uani 1 1 d . . . . .
N2 N 0.6205(4) 1.2362(7) 0.5647(7) 0.126(4) Uani 1 1 d . U . . .
F1 F 0.67855(15) 0.9637(4) 0.6359(3) 0.088(2) Uani 1 1 d . . . . .
F2 F 0.64664(18) 0.8148(4) 0.6037(4) 0.093(2) Uani 1 1 d . . . . .
C1 C 0.3130(2) 0.6965(5) 0.1320(5) 0.050(2) Uani 1 1 d . . . . .
C2 C 0.2783(2) 0.7187(6) 0.0612(5) 0.056(3) Uani 1 1 d . . . . .
C3 C 0.2521(3) 0.6635(6) 0.0165(5) 0.061(3) Uani 1 1 d . . . . .
H3 H 0.2535 0.6069 0.0266 0.073 Uiso 1 1 calc R U . . .
C4 C 0.2762(2) 0.8034(6) 0.0438(5) 0.052(2) Uani 1 1 d . . . . .
C5 C 0.3089(3) 0.8414(6) 0.1002(5) 0.053(2) Uani 1 1 d . . . . .
C6 C 0.3311(3) 0.7824(5) 0.1485(5) 0.056(3) Uani 1 1 d . . . . .
C7 C 0.3629(2) 0.8176(6) 0.2006(5) 0.057(3) Uani 1 1 d . . . . .
H7 H 0.3806 0.7871 0.2376 0.068 Uiso 1 1 calc R U . . .
C8 C 0.3658(3) 0.9015(6) 0.1920(5) 0.058(3) Uani 1 1 d . . . . .
C9 C 0.3957(3) 0.9598(6) 0.2297(5) 0.057(3) Uani 1 1 d . . . . .
C10 C 0.3950(3) 1.0448(6) 0.2263(6) 0.063(3) Uani 1 1 d . . . . .
H10 H 0.3736 1.0736 0.1964 0.075 Uiso 1 1 calc R U . . .
C11 C 0.4284(3) 1.0851(6) 0.2705(6) 0.062(3) Uani 1 1 d . . . . .
H11 H 0.4307 1.1425 0.2717 0.075 Uiso 1 1 calc R U . . .
C12 C 0.4583(3) 1.0338(6) 0.3128(6) 0.060(3) Uani 1 1 d . . . . .
C13 C 0.4929(3) 1.0680(6) 0.3617(5) 0.058(3) Uani 1 1 d . . . . .
H13 H 0.4942 1.1254 0.3580 0.070 Uiso 1 1 calc R U . . .
C14 C 0.5247(3) 1.0354(6) 0.4131(6) 0.059(3) Uani 1 1 d . . . . .
C15 C 0.5329(3) 0.9467(7) 0.4282(6) 0.064(3) Uani 1 1 d . . . . .
C16 C 0.5714(3) 0.9397(6) 0.4818(6) 0.055(2) Uani 1 1 d . . . . .
C17 C 0.5875(3) 1.0183(7) 0.5010(6) 0.065(3) Uani 1 1 d . . . . .
C18 C 0.6244(3) 1.0293(8) 0.5523(6) 0.069(3) Uani 1 1 d . . . . .
H18 H 0.6356 1.0816 0.5638 0.083 Uiso 1 1 calc R U . . .
C19 C 0.6431(3) 0.9599(8) 0.5844(6) 0.073(3) Uani 1 1 d . . . . .
C20 C 0.6271(3) 0.8794(8) 0.5676(7) 0.080(3) Uani 1 1 d . . . . .
C21 C 0.5908(3) 0.8684(7) 0.5157(6) 0.075(3) Uani 1 1 d . . . . .
H21 H 0.5798 0.8160 0.5039 0.090 Uiso 1 1 calc R U . . .
C22 C 0.5576(3) 1.0804(6) 0.4622(6) 0.066(3) Uani 1 1 d . . . . .
C23 C 0.5604(3) 1.1637(7) 0.4744(6) 0.083(4) Uani 1 1 d . . . . .
C24 C 0.5277(4) 1.2219(8) 0.4495(7) 0.094(4) Uani 1 1 d . . . . .
C25 C 0.5935(4) 1.2035(8) 0.5245(8) 0.098(4) Uani 1 1 d . U . . .
C26 C 0.3451(3) 0.6390(6) 0.0985(6) 0.055(3) Uani 1 1 d . . . . .
C27 C 0.3788(5) 0.6652(8) 0.0617(10) 0.121(5) Uani 1 1 d . . . . .
H27 H 0.3829 0.7219 0.0571 0.146 Uiso 1 1 calc R U . . .
C28 C 0.4083(5) 0.6117(10) 0.0298(10) 0.123(5) Uani 1 1 d . . . . .
H28 H 0.4311 0.6364 0.0075 0.148 Uiso 1 1 calc R U . . .
C29 C 0.4069(3) 0.5305(7) 0.0282(6) 0.075(3) Uani 1 1 d D . . . .
C30 C 0.3724(5) 0.5028(8) 0.0672(9) 0.109(5) Uani 1 1 d . . . . .
H30 H 0.3688 0.4458 0.0717 0.131 Uiso 1 1 calc R U . . .
C31 C 0.3419(4) 0.5548(8) 0.1011(8) 0.096(4) Uani 1 1 d . . . . .
H31 H 0.3194 0.5308 0.1253 0.115 Uiso 1 1 calc R U . . .
C32 C 0.4367(4) 0.4743(8) -0.0006(7) 0.113(5) Uani 1 1 d D . . . .
H32A H 0.4356 0.4225 0.0293 0.136 Uiso 1 1 calc R U . . .
H32B H 0.4648 0.4971 0.0102 0.136 Uiso 1 1 calc R U . . .
C33 C 0.4281(4) 0.4580(8) -0.0928(7) 0.146(7) Uani 1 1 d D U . . .
H33A H 0.4259 0.5056 -0.1256 0.175 Uiso 0.5 1 d R U P A -1
H33B H 0.4004 0.4281 -0.0992 0.175 Uiso 0.5 1 d R U P A -1
H33C H 0.3986 0.4500 -0.1038 0.175 Uiso 0.5 1 d R U P B 2
H33D H 0.4432 0.4082 -0.1049 0.175 Uiso 0.5 1 d R U P B 2
C34 C 0.4623(7) 0.4009(18) -0.1226(11) 0.139(6) Uani 0.5 1 d D U P C -1
H34A H 0.4891 0.4294 -0.1179 0.167 Uiso 0.5 1 calc R U P C -1
H34B H 0.4648 0.3520 -0.0879 0.167 Uiso 0.5 1 calc R U P C -1
C35 C 0.4515(7) 0.3755(19) -0.2112(12) 0.139(6) Uani 0.5 1 d D . P C -1
H35A H 0.4244 0.3477 -0.2154 0.167 Uiso 0.5 1 calc R U P C -1
H35B H 0.4488 0.4248 -0.2453 0.167 Uiso 0.5 1 calc R U P C -1
C36 C 0.4837(7) 0.3190(16) -0.2444(12) 0.139(6) Uani 0.5 1 d D . P C -1
H36A H 0.4701 0.2676 -0.2626 0.167 Uiso 0.5 1 calc R U P C -1
H36B H 0.4947 0.3448 -0.2920 0.167 Uiso 0.5 1 calc R U P C -1
C37 C 0.5194(8) 0.3002(18) -0.1809(15) 0.139(6) Uani 0.5 1 d D . P C -1
H37A H 0.5458 0.3147 -0.2018 0.167 Uiso 0.5 1 d R U P C -1
H37B H 0.5193 0.2422 -0.1682 0.167 Uiso 0.5 1 d R U P C -1
H37C H 0.5158 0.3315 -0.1318 0.167 Uiso 0.5 1 d R U P C -1
C34' C 0.4425(13) 0.5354(15) -0.1377(9) 0.184(9) Uani 0.5 1 d D . P C 2
H34C H 0.4273 0.5834 -0.1202 0.221 Uiso 0.5 1 calc R U P C 2
H34D H 0.4723 0.5445 -0.1231 0.221 Uiso 0.5 1 calc R U P C 2
C35' C 0.4348(12) 0.5251(15) -0.2299(9) 0.184(9) Uani 0.5 1 d D . P C 2
H35C H 0.4048 0.5187 -0.2450 0.221 Uiso 0.5 1 calc R U P C 2
H35D H 0.4490 0.4759 -0.2474 0.221 Uiso 0.5 1 calc R U P C 2
C36' C 0.4512(10) 0.6010(18) -0.2731(14) 0.184(9) Uani 0.5 1 d D . P C 2
H36C H 0.4793 0.6145 -0.2492 0.221 Uiso 0.5 1 calc R U P C 2
H36D H 0.4529 0.5891 -0.3313 0.221 Uiso 0.5 1 calc R U P C 2
C37' C 0.4223(12) 0.6736(16) -0.264(2) 0.184(9) Uani 0.5 1 d D . P C 2
H37D H 0.4071 0.6840 -0.3164 0.221 Uiso 0.5 1 d R U P C 2
H37E H 0.4388 0.7214 -0.2472 0.221 Uiso 0.5 1 d R U P C 2
H37F H 0.4027 0.6623 -0.2234 0.221 Uiso 0.5 1 d R U P C 2
C38 C 0.2950(3) 0.6644(5) 0.2097(6) 0.055(3) Uani 1 1 d . . . . .
C39 C 0.3217(3) 0.6409(7) 0.2790(7) 0.079(3) Uani 1 1 d . . . . .
H39 H 0.3506 0.6406 0.2743 0.095 Uiso 1 1 calc R U . . .
C40 C 0.3075(3) 0.6184(7) 0.3528(7) 0.075(3) Uani 1 1 d . . . . .
H40 H 0.3274 0.6010 0.3943 0.090 Uiso 1 1 calc R U . . .
C41 C 0.2646(3) 0.6195(6) 0.3714(5) 0.075(3) Uani 1 1 d D . . . .
C42 C 0.2386(3) 0.6422(7) 0.2965(7) 0.075(3) Uani 1 1 d . . . . .
H42 H 0.2096 0.6419 0.2998 0.089 Uiso 1 1 calc R U . . .
C43 C 0.2525(3) 0.6639(7) 0.2222(7) 0.074(3) Uani 1 1 d . . . . .
H43 H 0.2330 0.6787 0.1789 0.088 Uiso 1 1 calc R U . . .
C44 C 0.2491(4) 0.5974(8) 0.4486(5) 0.094(4) Uani 1 1 d D . . . .
H44A H 0.2497 0.5377 0.4542 0.113 Uiso 1 1 calc R U . . .
H44B H 0.2199 0.6150 0.4484 0.113 Uiso 1 1 calc R U . . .
C45 C 0.2737(4) 0.6349(8) 0.5217(5) 0.100(4) Uani 1 1 d D . . . .
H45A H 0.2739 0.6946 0.5155 0.120 Uiso 1 1 calc R U . . .
H45B H 0.3026 0.6157 0.5235 0.120 Uiso 1 1 calc R U . . .
C46 C 0.2553(4) 0.6127(9) 0.6032(5) 0.111(5) Uani 1 1 d D . . . .
H46A H 0.2298 0.6445 0.6082 0.134 Uiso 1 1 calc R U . . .
H46B H 0.2479 0.5545 0.6027 0.134 Uiso 1 1 calc R U . . .
C47 C 0.2864(4) 0.6303(8) 0.6769(5) 0.115(5) Uani 1 1 d D . . . .
H47A H 0.3130 0.6038 0.6686 0.138 Uiso 1 1 calc R U . . .
H47B H 0.2913 0.6895 0.6810 0.138 Uiso 1 1 calc R U . . .
C48 C 0.2707(4) 0.5994(10) 0.7570(6) 0.131(6) Uani 1 1 d D . . . .
H48A H 0.2637 0.5411 0.7514 0.158 Uiso 1 1 calc R U . . .
H48B H 0.2452 0.6291 0.7675 0.158 Uiso 1 1 calc R U . . .
C49 C 0.3031(5) 0.6111(9) 0.8295(6) 0.136(6) Uani 1 1 d D . . . .
H49A H 0.3285 0.5824 0.8190 0.163 Uiso 1 1 calc R U . . .
H49B H 0.2924 0.5892 0.8786 0.163 Uiso 1 1 calc R U . . .
H49C H 0.3090 0.6690 0.8369 0.163 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 C9 1.884(8) . ?
Se1 C12 1.887(10) . ?
S1 C5 1.707(9) . ?
S1 C8 1.757(8) . ?
O1 C15 1.234(11) . ?
N1 C24 1.153(14) . ?
N2 C25 1.162(13) . ?
F1 C19 1.350(10) . ?
F2 C20 1.326(12) . ?
C1 C26 1.514(12) . ?
C1 C38 1.520(12) . ?
C1 C6 1.518(12) . ?
C1 C2 1.568(9) . ?
C2 C3 1.384(12) . ?
C2 C4 1.398(12) . ?
C3 C4 1.383(11) 7_565 ?
C3 H3 0.9300 . ?
C4 C3 1.383(11) 7_565 ?
C4 C5 1.462(10) . ?
C5 C6 1.388(11) . ?
C6 C7 1.388(10) . ?
C7 C8 1.365(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.441(12) . ?
C9 C10 1.373(13) . ?
C10 C11 1.394(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.398(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.416(11) . ?
C13 C14 1.364(12) . ?
C13 H13 0.9300 . ?
C14 C22 1.456(12) . ?
C14 C15 1.472(14) . ?
C15 C16 1.449(12) . ?
C16 C17 1.395(13) . ?
C16 C21 1.398(13) . ?
C17 C18 1.393(11) . ?
C17 C22 1.485(13) . ?
C18 C19 1.353(15) . ?
C18 H18 0.9300 . ?
C19 C20 1.414(16) . ?
C20 C21 1.385(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.362(14) . ?
C23 C24 1.435(16) . ?
C23 C25 1.430(15) . ?
C26 C27 1.340(15) . ?
C26 C31 1.365(15) . ?
C27 C28 1.407(18) . ?
C27 H27 0.9300 . ?
C28 C29 1.312(18) . ?
C28 H28 0.9300 . ?
C29 C30 1.389(16) . ?
C29 C32 1.421(8) . ?
C30 C31 1.429(16) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.522(8) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.536(9) . ?
C33 C34' 1.536(10) . ?
C33 H33A 0.9334 . ?
C33 H33B 1.0022 . ?
C33 H33C 0.9510 . ?
C33 H33D 0.9660 . ?
C34 C35 1.507(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.505(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.502(10) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C34' C35' 1.506(10) . ?
C34' H34C 0.9700 . ?
C34' H34D 0.9700 . ?
C35' C36' 1.526(10) . ?
C35' H35C 0.9700 . ?
C35' H35D 0.9700 . ?
C36' C37' 1.506(10) . ?
C36' H36C 0.9700 . ?
C36' H36D 0.9700 . ?
C37' H37D 0.9600 . ?
C37' H37E 0.9600 . ?
C37' H37F 0.9600 . ?
C38 C43 1.383(13) . ?
C38 C39 1.405(12) . ?
C39 C40 1.365(14) . ?
C39 H39 0.9300 . ?
C40 C41 1.423(14) . ?
C40 H40 0.9300 . ?
C41 C44 1.430(8) . ?
C41 C42 1.458(13) . ?
C42 C43 1.366(14) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 C45 1.494(8) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.533(8) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.515(8) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.515(8) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.511(9) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?

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
C9 Se1 C12 87.2(4) . . ?
C5 S1 C8 90.0(4) . . ?
C26 C1 C38 113.7(7) . . ?
C26 C1 C6 111.5(7) . . ?
C38 C1 C6 109.2(7) . . ?
C26 C1 C2 109.4(7) . . ?
C38 C1 C2 113.3(7) . . ?
C6 C1 C2 98.8(6) . . ?
C3 C2 C4 120.5(7) . . ?
C3 C2 C1 126.5(8) . . ?
C4 C2 C1 113.0(7) . . ?
C2 C3 C4 116.9(8) . 7_565 ?
C2 C3 H3 121.6 . . ?
C4 C3 H3 121.6 7_565 . ?
C3 C4 C2 122.6(8) 7_565 . ?
C3 C4 C5 132.0(9) 7_565 . ?
C2 C4 C5 105.4(7) . . ?
C6 C5 C4 111.6(8) . . ?
C6 C5 S1 113.1(5) . . ?
C4 C5 S1 135.4(7) . . ?
C5 C6 C7 112.0(8) . . ?
C5 C6 C1 111.1(6) . . ?
C7 C6 C1 136.9(8) . . ?
C8 C7 C6 113.4(7) . . ?
C8 C7 H7 123.3 . . ?
C6 C7 H7 123.3 . . ?
C7 C8 C9 130.8(8) . . ?
C7 C8 S1 111.6(6) . . ?
C9 C8 S1 117.6(7) . . ?
C10 C9 C8 128.9(8) . . ?
C10 C9 Se1 111.1(6) . . ?
C8 C9 Se1 120.0(7) . . ?
C9 C10 C11 115.9(9) . . ?
C9 C10 H10 122.0 . . ?
C11 C10 H10 122.0 . . ?
C12 C11 C10 115.7(9) . . ?
C12 C11 H11 122.1 . . ?
C10 C11 H11 122.1 . . ?
C11 C12 C13 120.6(9) . . ?
C11 C12 Se1 110.0(6) . . ?
C13 C12 Se1 129.3(7) . . ?
C14 C13 C12 134.2(9) . . ?
C14 C13 H13 112.9 . . ?
C12 C13 H13 112.9 . . ?
C13 C14 C22 127.3(9) . . ?
C13 C14 C15 126.1(8) . . ?
C22 C14 C15 106.6(8) . . ?
O1 C15 C16 125.2(10) . . ?
O1 C15 C14 127.0(8) . . ?
C16 C15 C14 107.8(8) . . ?
C17 C16 C21 121.3(8) . . ?
C17 C16 C15 109.9(8) . . ?
C21 C16 C15 128.8(9) . . ?
C16 C17 C18 121.6(10) . . ?
C16 C17 C22 108.0(7) . . ?
C18 C17 C22 130.3(10) . . ?
C19 C18 C17 116.6(10) . . ?
C19 C18 H18 121.7 . . ?
C17 C18 H18 121.7 . . ?
F1 C19 C18 121.3(10) . . ?
F1 C19 C20 115.5(10) . . ?
C18 C19 C20 123.2(9) . . ?
F2 C20 C21 120.4(11) . . ?
F2 C20 C19 119.4(9) . . ?
C21 C20 C19 120.2(11) . . ?
C20 C21 C16 117.0(10) . . ?
C20 C21 H21 121.5 . . ?
C16 C21 H21 121.5 . . ?
C23 C22 C14 127.4(9) . . ?
C23 C22 C17 125.0(8) . . ?
C14 C22 C17 107.6(8) . . ?
C22 C23 C24 124.8(8) . . ?
C22 C23 C25 124.3(10) . . ?
C24 C23 C25 110.4(10) . . ?
N1 C24 C23 178.7(15) . . ?
N2 C25 C23 179.5(17) . . ?
C27 C26 C31 113.1(11) . . ?
C27 C26 C1 123.8(10) . . ?
C31 C26 C1 123.1(10) . . ?
C26 C27 C28 123.7(12) . . ?
C26 C27 H27 118.1 . . ?
C28 C27 H27 118.1 . . ?
C29 C28 C27 126.8(13) . . ?
C29 C28 H28 116.6 . . ?
C27 C28 H28 116.6 . . ?
C28 C29 C30 109.8(11) . . ?
C28 C29 C32 128.5(13) . . ?
C30 C29 C32 121.4(12) . . ?
C29 C30 C31 125.1(11) . . ?
C29 C30 H30 117.4 . . ?
C31 C30 H30 117.4 . . ?
C26 C31 C30 121.3(12) . . ?
C26 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C29 C32 C33 111.3(7) . . ?
C29 C32 H32A 109.4 . . ?
C33 C32 H32A 109.4 . . ?
C29 C32 H32B 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C32 C33 C34 109.8(8) . . ?
C32 C33 C34' 106.7(8) . . ?
C32 C33 H33A 114.6 . . ?
C34 C33 H33A 109.7 . . ?
C32 C33 H33B 105.6 . . ?
C34 C33 H33B 108.6 . . ?
H33A C33 H33B 108.4 . . ?
C32 C33 H33C 107.6 . . ?
C34' C33 H33C 110.6 . . ?
C32 C33 H33D 106.9 . . ?
C34' C33 H33D 114.1 . . ?
H33C C33 H33D 110.5 . . ?
C35 C34 C33 110.7(9) . . ?
C35 C34 H34A 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C36 C35 C34 113.5(8) . . ?
C36 C35 H35A 108.9 . . ?
C34 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
C34 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
C37 C36 C35 112.2(9) . . ?
C37 C36 H36A 109.2 . . ?
C35 C36 H36A 109.2 . . ?
C37 C36 H36B 109.2 . . ?
C35 C36 H36B 109.2 . . ?
H36A C36 H36B 107.9 . . ?
C36 C37 H37A 110.2 . . ?
C36 C37 H37B 109.2 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.1 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35' C34' C33 110.5(10) . . ?
C35' C34' H34C 109.6 . . ?
C33 C34' H34C 109.6 . . ?
C35' C34' H34D 109.5 . . ?
C33 C34' H34D 109.5 . . ?
H34C C34' H34D 108.1 . . ?
C34' C35' C36' 109.5(10) . . ?
C34' C35' H35C 109.7 . . ?
C36' C35' H35C 109.8 . . ?
C34' C35' H35D 109.8 . . ?
C36' C35' H35D 109.8 . . ?
H35C C35' H35D 108.2 . . ?
C37' C36' C35' 110.1(10) . . ?
C37' C36' H36C 109.6 . . ?
C35' C36' H36C 109.6 . . ?
C37' C36' H36D 109.6 . . ?
C35' C36' H36D 109.6 . . ?
H36C C36' H36D 108.2 . . ?
C36' C37' H37D 108.3 . . ?
C36' C37' H37E 109.2 . . ?
H37D C37' H37E 109.5 . . ?
C36' C37' H37F 110.9 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
C43 C38 C39 114.5(10) . . ?
C43 C38 C1 124.4(8) . . ?
C39 C38 C1 120.7(8) . . ?
C40 C39 C38 123.4(10) . . ?
C40 C39 H39 118.3 . . ?
C38 C39 H39 118.3 . . ?
C39 C40 C41 125.3(9) . . ?
C39 C40 H40 117.3 . . ?
C41 C40 H40 117.3 . . ?
C40 C41 C44 126.2(9) . . ?
C40 C41 C42 108.3(9) . . ?
C44 C41 C42 125.4(10) . . ?
C43 C42 C41 126.7(9) . . ?
C43 C42 H42 116.7 . . ?
C41 C42 H42 116.7 . . ?
C42 C43 C38 121.6(9) . . ?
C42 C43 H43 119.2 . . ?
C38 C43 H43 119.2 . . ?
C41 C44 C45 113.5(7) . . ?
C41 C44 H44A 108.9 . . ?
C45 C44 H44A 108.9 . . ?
C41 C44 H44B 108.9 . . ?
C45 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C44 C45 C46 112.2(7) . . ?
C44 C45 H45A 109.2 . . ?
C46 C45 H45A 109.2 . . ?
C44 C45 H45B 109.2 . . ?
C46 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C47 C46 C45 111.5(7) . . ?
C47 C46 H46A 109.3 . . ?
C45 C46 H46A 109.3 . . ?
C47 C46 H46B 109.3 . . ?
C45 C46 H46B 109.3 . . ?
H46A C46 H46B 108.0 . . ?
C48 C47 C46 112.0(8) . . ?
C48 C47 H47A 109.2 . . ?
C46 C47 H47A 109.2 . . ?
C48 C47 H47B 109.2 . . ?
C46 C47 H47B 109.2 . . ?
H47A C47 H47B 107.9 . . ?
C47 C48 C49 111.9(8) . . ?
C47 C48 H48A 109.2 . . ?
C49 C48 H48A 109.2 . . ?
C47 C48 H48B 109.2 . . ?
C49 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

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
C26 C1 C2 C3 59.6(12) . . . . ?
C38 C1 C2 C3 -68.4(12) . . . . ?
C6 C1 C2 C3 176.2(9) . . . . ?
C26 C1 C2 C4 -119.0(9) . . . . ?
C38 C1 C2 C4 113.0(9) . . . . ?
C6 C1 C2 C4 -2.4(10) . . . . ?
C4 C2 C3 C4 -1.2(16) . . . 7_565 ?
C1 C2 C3 C4 -179.7(8) . . . 7_565 ?
C3 C2 C4 C3 1.3(17) . . . 7_565 ?
C1 C2 C4 C3 180.0(8) . . . 7_565 ?
C3 C2 C4 C5 -178.1(9) . . . . ?
C1 C2 C4 C5 0.6(11) . . . . ?
C3 C4 C5 C6 -177.5(10) 7_565 . . . ?
C2 C4 C5 C6 1.8(11) . . . . ?
C3 C4 C5 S1 0.8(18) 7_565 . . . ?
C2 C4 C5 S1 -179.9(8) . . . . ?
C8 S1 C5 C6 1.2(8) . . . . ?
C8 S1 C5 C4 -177.1(10) . . . . ?
C4 C5 C6 C7 178.3(8) . . . . ?
S1 C5 C6 C7 -0.4(11) . . . . ?
C4 C5 C6 C1 -3.5(12) . . . . ?
S1 C5 C6 C1 177.8(7) . . . . ?
C26 C1 C6 C5 118.4(8) . . . . ?
C38 C1 C6 C5 -115.1(8) . . . . ?
C2 C1 C6 C5 3.4(10) . . . . ?
C26 C1 C6 C7 -64.1(15) . . . . ?
C38 C1 C6 C7 62.5(15) . . . . ?
C2 C1 C6 C7 -179.0(12) . . . . ?
C5 C6 C7 C8 -0.9(13) . . . . ?
C1 C6 C7 C8 -178.4(11) . . . . ?
C6 C7 C8 C9 -175.3(10) . . . . ?
C6 C7 C8 S1 1.7(12) . . . . ?
C5 S1 C8 C7 -1.6(8) . . . . ?
C5 S1 C8 C9 175.9(8) . . . . ?
C7 C8 C9 C10 -172.3(11) . . . . ?
S1 C8 C9 C10 10.7(15) . . . . ?
C7 C8 C9 Se1 6.9(16) . . . . ?
S1 C8 C9 Se1 -170.0(5) . . . . ?
C12 Se1 C9 C10 0.4(8) . . . . ?
C12 Se1 C9 C8 -178.9(9) . . . . ?
C8 C9 C10 C11 179.1(10) . . . . ?
Se1 C9 C10 C11 -0.2(12) . . . . ?
C9 C10 C11 C12 -0.3(14) . . . . ?
C10 C11 C12 C13 -178.1(9) . . . . ?
C10 C11 C12 Se1 0.6(12) . . . . ?
C9 Se1 C12 C11 -0.6(8) . . . . ?
C9 Se1 C12 C13 178.0(10) . . . . ?
C11 C12 C13 C14 175.0(11) . . . . ?
Se1 C12 C13 C14 -3.4(18) . . . . ?
C12 C13 C14 C22 -177.4(11) . . . . ?
C12 C13 C14 C15 3.9(19) . . . . ?
C13 C14 C15 O1 -4.0(18) . . . . ?
C22 C14 C15 O1 177.1(10) . . . . ?
C13 C14 C15 C16 175.7(10) . . . . ?
C22 C14 C15 C16 -3.2(11) . . . . ?
O1 C15 C16 C17 -180.0(10) . . . . ?
C14 C15 C16 C17 0.3(12) . . . . ?
O1 C15 C16 C21 -3.1(18) . . . . ?
C14 C15 C16 C21 177.1(10) . . . . ?
C21 C16 C17 C18 2.5(16) . . . . ?
C15 C16 C17 C18 179.6(9) . . . . ?
C21 C16 C17 C22 -174.4(9) . . . . ?
C15 C16 C17 C22 2.7(12) . . . . ?
C16 C17 C18 C19 -2.0(16) . . . . ?
C22 C17 C18 C19 174.1(11) . . . . ?
C17 C18 C19 F1 -178.9(9) . . . . ?
C17 C18 C19 C20 0.7(17) . . . . ?
F1 C19 C20 F2 1.8(16) . . . . ?
C18 C19 C20 F2 -177.9(10) . . . . ?
F1 C19 C20 C21 179.9(9) . . . . ?
C18 C19 C20 C21 0.3(18) . . . . ?
F2 C20 C21 C16 178.2(9) . . . . ?
C19 C20 C21 C16 0.1(16) . . . . ?
C17 C16 C21 C20 -1.4(16) . . . . ?
C15 C16 C21 C20 -177.9(10) . . . . ?
C13 C14 C22 C23 8(2) . . . . ?
C15 C14 C22 C23 -172.6(11) . . . . ?
C13 C14 C22 C17 -174.2(10) . . . . ?
C15 C14 C22 C17 4.7(12) . . . . ?
C16 C17 C22 C23 172.8(11) . . . . ?
C18 C17 C22 C23 -4(2) . . . . ?
C16 C17 C22 C14 -4.7(12) . . . . ?
C18 C17 C22 C14 178.8(10) . . . . ?
C14 C22 C23 C24 9(2) . . . . ?
C17 C22 C23 C24 -168.0(11) . . . . ?
C14 C22 C23 C25 179.3(12) . . . . ?
C17 C22 C23 C25 2(2) . . . . ?
C38 C1 C26 C27 -145.3(11) . . . . ?
C6 C1 C26 C27 -21.3(13) . . . . ?
C2 C1 C26 C27 87.0(12) . . . . ?
C38 C1 C26 C31 36.3(11) . . . . ?
C6 C1 C26 C31 160.3(9) . . . . ?
C2 C1 C26 C31 -91.4(11) . . . . ?
C31 C26 C27 C28 -1(2) . . . . ?
C1 C26 C27 C28 -179.2(12) . . . . ?
C26 C27 C28 C29 2(3) . . . . ?
C27 C28 C29 C30 -3(2) . . . . ?
C27 C28 C29 C32 -177.5(14) . . . . ?
C28 C29 C30 C31 2(2) . . . . ?
C32 C29 C30 C31 177.3(12) . . . . ?
C27 C26 C31 C30 0.2(17) . . . . ?
C1 C26 C31 C30 178.7(10) . . . . ?
C29 C30 C31 C26 -1(2) . . . . ?
C28 C29 C32 C33 -87.6(16) . . . . ?
C30 C29 C32 C33 98.5(13) . . . . ?
C29 C32 C33 C34 177.0(17) . . . . ?
C29 C32 C33 C34' 75(2) . . . . ?
C32 C33 C34 C35 173(2) . . . . ?
C33 C34 C35 C36 -180(2) . . . . ?
C34 C35 C36 C37 0(4) . . . . ?
C32 C33 C34' C35' -179(3) . . . . ?
C33 C34' C35' C36' -177(2) . . . . ?
C34' C35' C36' C37' -74(4) . . . . ?
C26 C1 C38 C43 -133.3(9) . . . . ?
C6 C1 C38 C43 101.4(10) . . . . ?
C2 C1 C38 C43 -7.6(13) . . . . ?
C26 C1 C38 C39 53.7(11) . . . . ?
C6 C1 C38 C39 -71.5(11) . . . . ?
C2 C1 C38 C39 179.4(9) . . . . ?
C43 C38 C39 C40 0.6(16) . . . . ?
C1 C38 C39 C40 174.2(10) . . . . ?
C38 C39 C40 C41 -3.3(19) . . . . ?
C39 C40 C41 C44 -178.9(11) . . . . ?
C39 C40 C41 C42 4.4(16) . . . . ?
C40 C41 C42 C43 -3.7(16) . . . . ?
C44 C41 C42 C43 179.6(11) . . . . ?
C41 C42 C43 C38 1.7(18) . . . . ?
C39 C38 C43 C42 0.1(15) . . . . ?
C1 C38 C43 C42 -173.2(9) . . . . ?
C40 C41 C44 C45 46.3(18) . . . . ?
C42 C41 C44 C45 -137.6(12) . . . . ?
C41 C44 C45 C46 177.9(11) . . . . ?
C44 C45 C46 C47 164.3(12) . . . . ?
C45 C46 C47 C48 -173.3(12) . . . . ?
C46 C47 C48 C49 175.6(13) . . . . ?

_refine_diff_density_max         1.828
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.113

