# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_compound5
_database_code_depnum_ccdc_archive 'CCDC 2057108'
loop_
_audit_author_name
_audit_author_address
'Xiangfeng Shao'
;Lanzhou University
China
;
_audit_update_record             
;
2021-01-19 deposited with the CCDC.	2021-06-15 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT241_compound5           
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C56 Check
RESPONSE: There is vibrational disorder of the butyl chain
;
# Added during the CSD deposition process: Tuesday 19 January 2021 01:51 AM
# end Validation Reply Form

_audit_creation_date             2021-01-08
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            'compound 5'
_chemical_name_systematic        'compound 5'
_chemical_formula_moiety         'C68 H72 O16 Se6'
_chemical_formula_sum            'C68 H72 O16 Se6'
_chemical_formula_weight         1619.01
_chemical_melting_point          421
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.2433(4)
_cell_length_b                   19.4044(5)
_cell_length_c                   21.7744(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.927(3)
_cell_angle_gamma                90
_cell_volume                     6492.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12458
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.1910
_cell_measurement_theta_min      3.6440
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.741
_exptl_absorpt_coefficient_mu    4.561
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44306
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.201
_diffrn_reflns_theta_min         2.876
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     52.00 100.00   1.00    0.80    --  109.26 -94.00  60.00   48
  2  ω     36.00  65.00   1.00    0.80    --  109.26 -61.00 150.00   29
  3  ω     40.00  66.00   1.00    0.80    --  109.26 -61.00  90.00   26
  4  ω     35.00  62.00   1.00    0.80    --  109.26 -61.00  30.00   27
  5  ω     39.00  68.00   1.00    0.80    --  109.26 -61.00   0.00   29
  6  ω     35.00 102.00   1.00    0.80    --  109.26 -77.00-120.00   67
  7  ω    106.00 148.00   1.00    0.80    --  109.26  45.00-150.00   42
  8  ω    103.00 172.00   1.00    0.80    --  109.26  45.00 -90.00   69
  9  ω     57.00  89.00   1.00    0.15    --   42.93  39.00 169.00   32
 10  ω     88.00 125.00   1.00    0.80    --  109.26  39.00 169.00   37
 11  ω    -10.00  35.00   1.00    0.15    --   42.93 -39.00  15.00   45
 12  ω    -47.00  34.00   1.00    0.15    --  -42.93  39.00 169.00   81
 13  ω    -74.00 -26.00   1.00    0.80    -- -100.00  61.00 120.00   48
 14  ω    -72.00 -28.00   1.00    0.80    -- -100.00  61.00   0.00   44
 15  ω    -54.00 -28.00   1.00    0.80    -- -100.00  45.00 -60.00   26
 16  ω    -53.00 -25.00   1.00    0.80    -- -100.00  45.00 -90.00   28
 17  ω    -53.00 -25.00   1.00    0.80    -- -100.00  45.00 -30.00   28
 18  ω    -73.00 -42.00   1.00    0.80    -- -100.00  61.00 -30.00   31
 19  ω    -82.00 -27.00   1.00    0.80    -- -100.00  77.00   0.00   55
 20  ω    -88.00 -62.00   1.00    0.80    -- -100.00 125.00-150.00   26
 21  ω    -51.00 -26.00   1.00    0.80    -- -100.00 125.00-150.00   25
 22  ω    -55.00 -28.00   1.00    0.80    -- -100.00  61.00-180.00   27
 23  ω   -120.00 -21.00   1.00    0.15    --  -42.93 -39.00  15.00   99
 24  ω   -120.00 -49.00   1.00    0.15    --  -42.93-179.00-180.00   71
 25  ω   -126.00 -76.00   1.00    0.80    -- -100.00 -61.00 -30.00   50
 26  ω   -159.00 -78.00   1.00    0.80    -- -100.00 -39.00  15.00   81
 27  ω   -171.00-146.00   1.00    0.80    -- -100.00 -61.00 -30.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0748123000
_diffrn_orient_matrix_UB_12      0.0016733000
_diffrn_orient_matrix_UB_13      -0.0651838000
_diffrn_orient_matrix_UB_21      -0.0588596000
_diffrn_orient_matrix_UB_22      -0.0390638000
_diffrn_orient_matrix_UB_23      0.0312396000
_diffrn_orient_matrix_UB_31      -0.0313699000
_diffrn_orient_matrix_UB_32      0.0691176000
_diffrn_orient_matrix_UB_33      0.0192781000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9865
_reflns_number_total             12821
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.071
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     893
_refine_ls_number_reflns         12821
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0710
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0842P)²+18.3874P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1801
_refine_ls_wR_factor_ref         0.1933
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C72-C35
 1.5 with sigma of 0.03
 C72-C19
 1.5 with sigma of 0.03
 C21-C57
 1.5 with sigma of 0.03
 C59-C61
 1.5 with sigma of 0.03
 C46-C61
 2.3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq, Uanis(C54) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C21) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C56)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C46) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C61) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Fixed Sof: H72A(0.62) H72B(0.62) H72C(0.38) H72D(0.38) C96(0.5) H96A(0.5)
 H96B(0.5) H40A(0.5) H40B(0.5) H40C(0.5) H40D(0.5) C11(0.5) H11A(0.5) H11B(0.5)
 H11C(0.5) C17(0.38) H17A(0.38) H17B(0.38) H17C(0.38) C19(0.62) H19A(0.62)
 H19B(0.62) C33(0.5) H33A(0.5) H33B(0.5) H33C(0.5) C32(0.5) H32A(0.5) H32B(0.5)
 C35(0.38) H35A(0.38) H35B(0.38) C54(0.62) H54A(0.62) H54B(0.62) H54C(0.62)
 H21A(0.6) H21B(0.6) H21C(0.4) H21D(0.4) C55(0.5) H55A(0.5) H55B(0.5) C57(0.5)
 H57A(0.5) H57B(0.5) H5AA(0.7) H5AB(0.7) H5BC(0.3) H5BD(0.3) C24(0.7) H24A(0.7)
 H24B(0.7) C29(0.9) C52(0.7) H52A(0.7) H52B(0.7) C46(0.3) H46A(0.3) H46B(0.3)
 C59(0.3) H59A(0.3) H59B(0.3) C61(0.1)
5.a Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C60(H60A,H60B), C66(H66A,H66B), C67(H67A,H67B), C69(H69A,
 H69B), C72(H72A,H72B), C72(H72C,H72D), C74(H74A,H74B), C77(H77A,H77B),
 C78(H78A,H78B), C88(H88A,H88B), C94(H94A,H94B), C95(H95A,H95B), C96(H96A,H96B),
  C34(H34A,H34B), C40(H40A,H40B), C40(H40C,H40D), C48(H48A,H48B), C9(H9A,H9B),
 C8(H8A,H8B), C19(H19A,H19B), C32(H32A,H32B), C35(H35A,H35B), C21(H21A,H21B),
 C21(H21C,H21D), C55(H55A,H55B), C57(H57A,H57B), C5(H5AA,H5AB), C5(H5BC,H5BD),
 C24(H24A,H24B), C52(H52A,H52B), C46(H46A,H46B), C59(H59A,H59B)
5.b Idealised Me refined as rotating group:
 C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C68(H68A,H68B,H68C), C50(H50A,H50B,
 H50C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C33(H33A,H33B,H33C), C54(H54A,
 H54B,H54C), C56(H56A,H56B,H56C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.06020(5) 0.46680(4) 0.20833(3) 0.0659(2) Uani 1 1 d . . . . .
Se2 Se 0.11783(4) 0.43092(4) -0.07210(3) 0.0690(2) Uani 1 1 d . . . . .
Se3 Se 0.41464(4) 0.58269(5) -0.11835(3) 0.0707(2) Uani 1 1 d . . . . .
Se4 Se 0.36724(4) 0.53465(4) 0.16457(3) 0.0666(2) Uani 1 1 d . . . . .
Se5 Se 0.33049(5) 0.26669(5) -0.04748(4) 0.0763(2) Uani 1 1 d . . . . .
Se6 Se 0.19722(5) 0.73621(5) 0.06137(4) 0.0798(2) Uani 1 1 d . . . . .
C1 C 0.3593(4) 0.2772(4) 0.0885(3) 0.0690(17) Uani 1 1 d . . . . .
O2 O 0.0320(3) 0.3057(3) 0.0056(2) 0.0693(12) Uani 1 1 d . . . . .
C3 C 0.4106(4) 0.5874(4) -0.0329(3) 0.0652(17) Uani 1 1 d . . . . .
C4 C 0.3924(4) 0.5664(4) 0.0902(3) 0.0630(16) Uani 1 1 d . . . . .
O5 O 0.3197(3) 0.4095(3) 0.2184(2) 0.0752(13) Uani 1 1 d . . . . .
C6 C 0.1199(4) 0.5584(4) 0.1366(3) 0.0577(14) Uani 1 1 d . . . . .
C7 C 0.0909(4) 0.4227(4) 0.0065(3) 0.0588(15) Uani 1 1 d . . . . .
O8 O 0.4550(3) 0.7017(3) -0.0084(2) 0.0748(12) Uani 1 1 d . . . . .
O9 O 0.0100(3) 0.3301(3) 0.1227(2) 0.0727(12) Uani 1 1 d . . . . .
C10 C 0.3736(4) 0.4705(4) -0.0602(3) 0.0635(16) Uani 1 1 d . . . . .
O11 O 0.1902(3) 0.5671(3) -0.1363(2) 0.0902(17) Uani 1 1 d . . . . .
C12 C 0.1430(3) 0.5381(4) 0.0110(3) 0.0586(15) Uani 1 1 d . . . . .
C13 C 0.0640(4) 0.4426(4) 0.1259(3) 0.0596(15) Uani 1 1 d . . . . .
C14 C 0.0958(3) 0.4962(3) 0.0996(3) 0.0564(14) Uani 1 1 d . . . . .
C15 C 0.3544(3) 0.4452(4) 0.0649(3) 0.0592(15) Uani 1 1 d . . . . .
C16 C 0.1097(3) 0.4851(4) 0.0401(3) 0.0581(15) Uani 1 1 d . . . . .
O17 O 0.4379(3) 0.6890(3) 0.1114(2) 0.0845(14) Uani 1 1 d . . . . .
C18 C 0.3531(4) 0.4024(4) -0.0433(3) 0.0630(16) Uani 1 1 d . . . . .
O19 O 0.0720(3) 0.7137(3) 0.1845(2) 0.0767(13) Uani 1 1 d . . . . .
C20 C 0.1957(4) 0.6492(5) -0.0519(4) 0.078(2) Uani 1 1 d . . . . .
O21 O 0.4134(3) 0.2943(3) 0.1390(2) 0.0743(12) Uani 1 1 d . . . . .
C22 C 0.3803(3) 0.5113(4) 0.0473(3) 0.0622(16) Uani 1 1 d . . . . .
C23 C 0.3882(3) 0.5227(4) -0.0142(3) 0.0633(16) Uani 1 1 d . . . . .
O24 O 0.2500(3) 0.3524(3) 0.1265(2) 0.0717(12) Uani 1 1 d . . . . .
C25 C 0.3831(4) 0.4887(5) -0.1186(3) 0.074(2) Uani 1 1 d . . . . .
C26 C 0.0566(4) 0.3694(4) 0.0332(3) 0.0646(17) Uani 1 1 d . . . . .
C27 C 0.1602(3) 0.6032(4) 0.0420(3) 0.0614(16) Uani 1 1 d . . . . .
C28 C 0.3419(4) 0.3173(4) 0.0280(3) 0.0649(17) Uani 1 1 d . . . . .
O29 O 0.3121(3) 0.2194(3) 0.0807(2) 0.0823(14) Uani 1 1 d . . . . .
C30 C 0.1112(4) 0.5515(4) 0.1972(3) 0.0629(15) Uani 1 1 d . . . . .
C31 C 0.3400(3) 0.4485(4) 0.1246(3) 0.0587(15) Uani 1 1 d . . . . .
O32 O 0.1123(5) 0.5821(3) 0.2998(2) 0.104(2) Uani 1 1 d . . . . .
O33 O 0.2139(4) 0.6958(3) -0.0820(3) 0.0962(17) Uani 1 1 d . . . . .
O35 O 0.3395(4) 0.3158(3) -0.1915(3) 0.0907(16) Uani 1 1 d . . . . .
C36 C 0.1377(4) 0.7236(4) 0.1721(4) 0.0740(18) Uani 1 1 d . . . . .
C37 C 0.1799(4) 0.5757(5) -0.0835(3) 0.076(2) Uani 1 1 d . . . . .
C38 C 0.2990(4) 0.3968(4) 0.1542(3) 0.0614(15) Uani 1 1 d . . . . .
C39 C 0.3727(4) 0.4372(5) -0.1676(3) 0.0760(19) Uani 1 1 d . . . . .
C41 C 0.3485(3) 0.3871(4) 0.0201(3) 0.0627(16) Uani 1 1 d . . . . .
C42 C 0.1474(3) 0.6166(4) 0.1039(3) 0.0598(15) Uani 1 1 d . . . . .
C43 C 0.0438(4) 0.3794(3) 0.0937(3) 0.0595(15) Uani 1 1 d . . . . .
C44 C 0.3505(4) 0.3603(5) -0.1513(3) 0.076(2) Uani 1 1 d . . . . .
C45 C 0.4188(4) 0.6316(4) 0.0733(3) 0.0704(18) Uani 1 1 d . . . . .
O46 O 0.1973(3) 0.7714(3) 0.1980(3) 0.0928(16) Uani 1 1 d . . . . .
C47 C 0.1612(4) 0.6846(4) 0.1211(3) 0.0669(17) Uani 1 1 d . . . . .
C49 C 0.3446(4) 0.3501(4) -0.0850(3) 0.0727(19) Uani 1 1 d . . . . .
C51 C 0.1530(4) 0.5221(4) -0.0475(3) 0.0698(18) Uani 1 1 d . . . . .
C53 C 0.4742(5) 0.7548(5) 0.2073(4) 0.086(2) Uani 1 1 d . . . . .
H53A H 0.489389 0.751240 0.254146 0.104 Uiso 1 1 calc R . . . .
H53B H 0.527204 0.765281 0.197834 0.104 Uiso 1 1 calc R . . . .
O54 O 0.3801(4) 0.4457(4) -0.2217(2) 0.0979(18) Uani 1 1 d . . . . .
C58 C 0.1854(4) 0.6567(4) 0.0128(3) 0.0704(18) Uani 1 1 d . . . . .
C60 C 0.0642(5) 0.2418(4) 0.2030(3) 0.0714(17) Uani 1 1 d . . . . .
H60A H 0.006692 0.235916 0.206664 0.086 Uiso 1 1 calc R . . . .
H60B H 0.094465 0.276837 0.233774 0.086 Uiso 1 1 calc R . . . .
O61 O 0.2092(4) 0.6317(4) 0.2623(3) 0.0983(18) Uani 1 1 d . . . . .
C62 C 0.4257(4) 0.6419(4) 0.0099(3) 0.0701(18) Uani 1 1 d . . . . .
C63 C 0.4447(6) 0.8806(5) 0.2195(4) 0.092(2) Uani 1 1 d . . . . .
H63A H 0.405314 0.917121 0.199297 0.138 Uiso 1 1 calc GR . . . .
H63B H 0.501475 0.890772 0.217296 0.138 Uiso 1 1 calc GR . . . .
H63C H 0.447693 0.876494 0.264126 0.138 Uiso 1 1 calc GR . . . .
C64 C 0.1185(6) 0.1457(5) 0.2840(4) 0.089(2) Uani 1 1 d . . . . .
H64A H 0.060718 0.138078 0.285410 0.133 Uiso 1 1 calc GR . . . .
H64B H 0.148280 0.177704 0.317493 0.133 Uiso 1 1 calc GR . . . .
H64C H 0.149636 0.102811 0.290837 0.133 Uiso 1 1 calc GR . . . .
C66 C 0.0560(5) 0.2647(4) 0.1354(3) 0.0731(18) Uani 1 1 d . . . . .
H66A H 0.113290 0.269858 0.131189 0.088 Uiso 1 1 calc R . . . .
H66B H 0.024170 0.230454 0.104257 0.088 Uiso 1 1 calc R . . . .
C67 C 0.4140(7) 0.7670(5) -0.0035(5) 0.104(3) Uani 1 1 d . . . . .
H67A H 0.438639 0.785573 0.040019 0.124 Uiso 1 1 calc R . . . .
H67B H 0.352023 0.760477 -0.012337 0.124 Uiso 1 1 calc R . . . .
C68 C 0.1249(12) 0.9860(7) 0.1736(10) 0.197(8) Uani 1 1 d . . . . .
H68A H 0.073683 0.970051 0.140395 0.296 Uiso 1 1 calc GR . . . .
H68B H 0.155991 1.017420 0.154999 0.296 Uiso 1 1 calc GR . . . .
H68C H 0.108512 1.009190 0.206813 0.296 Uiso 1 1 calc GR . . . .
C69 C 0.4413(5) 0.6852(4) 0.1781(3) 0.081(2) Uani 1 1 d . . . . .
H69A H 0.480532 0.648877 0.200589 0.098 Uiso 1 1 calc R . . . .
H69B H 0.383974 0.676050 0.180949 0.098 Uiso 1 1 calc R . . . .
C72 C 0.3169(10) 0.3789(7) 0.3230(5) 0.138(5) Uani 1 1 d D . . . .
H72A H 0.286156 0.350501 0.345082 0.165 Uiso 0.62 1 calc R . P A 1
H72B H 0.377290 0.364279 0.337972 0.165 Uiso 0.62 1 calc R . P A 1
H72C H 0.267609 0.399053 0.332257 0.165 Uiso 0.38 1 calc R . P B 2
H72D H 0.323877 0.333494 0.342671 0.165 Uiso 0.38 1 calc R . P B 2
C73 C 0.1487(5) 0.5937(5) 0.2543(4) 0.080(2) Uani 1 1 d . . . . .
C74 C 0.2815(5) 0.3636(4) 0.2535(3) 0.0767(19) Uani 1 1 d . . . . .
H74A H 0.294388 0.316187 0.245718 0.092 Uiso 1 1 calc R . . . .
H74B H 0.218788 0.369286 0.238719 0.092 Uiso 1 1 calc R . . . .
C77 C 0.1136(5) 0.1746(4) 0.2190(4) 0.083(2) Uani 1 1 d . . . . .
H77A H 0.085717 0.141067 0.185699 0.099 Uiso 1 1 calc R . . . .
H77B H 0.172234 0.181823 0.217976 0.099 Uiso 1 1 calc R . . . .
C78 C 0.3234(6) 0.1784(5) 0.1391(4) 0.091(2) Uani 1 1 d . . . . .
H78A H 0.384893 0.173702 0.163137 0.109 Uiso 1 1 calc R . . . .
H78B H 0.295611 0.201335 0.166712 0.109 Uiso 1 1 calc R . . . .
C88 C 0.4295(7) 0.8156(5) -0.0518(5) 0.103(3) Uani 1 1 d . . . . .
H88A H 0.406993 0.860459 -0.045770 0.123 Uiso 1 1 calc R . . . .
H88B H 0.491818 0.820334 -0.042411 0.123 Uiso 1 1 calc R . . . .
C94 C 0.4127(5) 0.8143(5) 0.1849(4) 0.094(2) Uani 1 1 d . . . . .
H94A H 0.401863 0.821077 0.138816 0.112 Uiso 1 1 calc R . . . .
H94B H 0.357704 0.802467 0.190770 0.112 Uiso 1 1 calc R . . . .
C95 C 0.1307(7) 0.8723(7) 0.2236(6) 0.129(4) Uani 1 1 d . . . . .
H95A H 0.108447 0.892770 0.255728 0.154 Uiso 1 1 calc R . . . .
H95B H 0.081654 0.859441 0.186116 0.154 Uiso 1 1 calc R . . . .
C96 C 0.1082(15) 0.1797(14) -0.0919(14) 0.090(6) Uani 0.5 1 d . . P C 1
H96A H 0.075535 0.198624 -0.133977 0.108 Uiso 0.5 1 calc R . P C 1
H96B H 0.167653 0.196404 -0.079958 0.108 Uiso 0.5 1 calc R . P C 1
C34 C 0.0826(5) 0.2759(5) -0.0303(5) 0.100(3) Uani 1 1 d . . . . .
H34A H 0.144046 0.283274 -0.007553 0.119 Uiso 1 1 calc R . . . .
H34B H 0.068143 0.297570 -0.072647 0.119 Uiso 1 1 calc R . . . .
C40 C 0.0644(6) 0.2023(5) -0.0379(5) 0.104(3) Uani 1 1 d . . . . .
H40A H 0.002279 0.193508 -0.052996 0.125 Uiso 0.5 1 calc R . P C 1
H40B H 0.090817 0.177933 0.002652 0.125 Uiso 0.5 1 calc R . P C 1
H40C H 0.006320 0.198242 -0.068993 0.125 Uiso 0.5 1 calc R . P C 2
H40D H 0.060479 0.186636 0.003364 0.125 Uiso 0.5 1 calc R . P C 2
C48 C 0.3911(8) 0.7962(6) -0.1195(5) 0.116(3) Uani 1 1 d . . . . .
H48A H 0.328987 0.789707 -0.129300 0.139 Uiso 1 1 calc R . . . .
H48B H 0.415834 0.752719 -0.126937 0.139 Uiso 1 1 calc R . . . .
C50 C 0.4069(8) 0.8509(8) -0.1652(6) 0.159(6) Uani 1 1 d . . . . .
H50A H 0.369617 0.842157 -0.208756 0.238 Uiso 1 1 calc GR . . . .
H50B H 0.466594 0.849102 -0.163790 0.238 Uiso 1 1 calc GR . . . .
H50C H 0.394482 0.895731 -0.151787 0.238 Uiso 1 1 calc GR . . . .
C9 C 0.1864(10) 0.9214(6) 0.2047(8) 0.156(6) Uani 1 1 d . . . . .
H9A H 0.209680 0.900979 0.173190 0.188 Uiso 1 1 calc R . . . .
H9B H 0.234428 0.935725 0.242265 0.188 Uiso 1 1 calc R . . . .
C8 C 0.1830(7) 0.8117(6) 0.2506(5) 0.116(3) Uani 1 1 d . . . . .
H8A H 0.153186 0.783655 0.273747 0.139 Uiso 1 1 calc R . . . .
H8B H 0.238464 0.825842 0.281119 0.139 Uiso 1 1 calc R . . . .
C11 C 0.1065(13) 0.1026(9) -0.0941(11) 0.103(6) Uani 0.5 1 d . . P C 1
H11A H 0.134996 0.086804 -0.123857 0.154 Uiso 0.5 1 calc GR . P C 1
H11B H 0.047273 0.086937 -0.108318 0.154 Uiso 0.5 1 calc GR . P C 1
H11C H 0.136230 0.084657 -0.051593 0.154 Uiso 0.5 1 calc GR . P C 1
C17 C 0.398(3) 0.435(2) 0.429(2) 0.141(16) Uani 0.38 1 d . U P D 2
H17A H 0.402763 0.483866 0.433160 0.211 Uiso 0.38 1 calc GR . P D 2
H17B H 0.448913 0.413437 0.457881 0.211 Uiso 0.38 1 calc GR . P D 2
H17C H 0.347526 0.419558 0.439284 0.211 Uiso 0.38 1 calc GR . P D 2
C19 C 0.3140(12) 0.4454(8) 0.3426(7) 0.101(5) Uani 0.62 1 d D . P E 1
H19A H 0.253413 0.458843 0.332008 0.121 Uiso 0.62 1 calc R . P E 1
H19B H 0.339875 0.474786 0.317819 0.121 Uiso 0.62 1 calc R . P E 1
C33 C 0.1085(15) 0.1667(16) -0.1266(11) 0.109(8) Uani 0.5 1 d . . P C 2
H33A H 0.048405 0.176385 -0.149623 0.163 Uiso 0.5 1 calc GR . P C 2
H33B H 0.127198 0.128352 -0.146676 0.163 Uiso 0.5 1 calc GR . P C 2
H33C H 0.143130 0.206373 -0.127894 0.163 Uiso 0.5 1 calc GR . P C 2
C32 C 0.1189(14) 0.1493(11) -0.0577(11) 0.087(5) Uani 0.5 1 d . . P C 2
H32A H 0.179430 0.152566 -0.030775 0.105 Uiso 0.5 1 calc R . P C 2
H32B H 0.098044 0.103113 -0.054354 0.105 Uiso 0.5 1 calc R . P C 2
C35 C 0.3886(16) 0.4159(16) 0.3647(11) 0.107(8) Uani 0.38 1 d D . P D 2
H35A H 0.440098 0.389473 0.366834 0.128 Uiso 0.38 1 calc R . P D 2
H35B H 0.392172 0.458394 0.342176 0.128 Uiso 0.38 1 calc R . P D 2
C54 C 0.3612(16) 0.4599(13) 0.4173(10) 0.125(7) Uani 0.62 1 d . U P E 1
H54A H 0.351291 0.506884 0.426922 0.187 Uiso 0.62 1 calc GR . P E 1
H54B H 0.422617 0.452202 0.427579 0.187 Uiso 0.62 1 calc GR . P E 1
H54C H 0.338535 0.429567 0.442676 0.187 Uiso 0.62 1 calc GR . P E 1
C21 C 0.2862(8) 0.1128(7) 0.1216(6) 0.132(4) Uani 1 1 d D U . . .
H21A H 0.233640 0.116337 0.084450 0.158 Uiso 0.6 1 calc R . P F 1
H21B H 0.271407 0.092552 0.157384 0.158 Uiso 0.6 1 calc R . P F 1
H21C H 0.291492 0.087720 0.161239 0.158 Uiso 0.4 1 calc R . P G 2
H21D H 0.224596 0.119000 0.098828 0.158 Uiso 0.4 1 calc R . P G 2
C55 C 0.3735(17) 0.0550(13) 0.0999(13) 0.120(7) Uani 0.5 1 d . U P H 1
H55A H 0.396877 0.077369 0.069249 0.144 Uiso 0.5 1 calc R . P H 1
H55B H 0.420651 0.040924 0.138152 0.144 Uiso 0.5 1 calc R . P H 1
C56 C 0.3187(18) 0.0017(13) 0.0725(13) 0.296(13) Uani 1 1 d . U . . .
H56A H 0.309061 -0.025910 0.106069 0.444 Uiso 1 1 calc GR . . H 1
H56B H 0.344450 -0.026137 0.047106 0.444 Uiso 1 1 calc GR . . H 1
H56C H 0.264192 0.019805 0.045000 0.444 Uiso 1 1 calc GR . . H 1
C57 C 0.3202(19) 0.0714(11) 0.0831(12) 0.116(7) Uani 0.5 1 d D U P H 2
H57A H 0.296041 0.090891 0.039950 0.139 Uiso 0.5 1 calc R . P H 2
H57B H 0.381584 0.082973 0.097169 0.139 Uiso 0.5 1 calc R . P H 2
C5 C 0.1487(9) 0.6179(7) 0.3609(5) 0.134(4) Uani 1 1 d . U . . .
H5AA H 0.132035 0.666076 0.356695 0.161 Uiso 0.7 1 calc R . P I 1
H5AB H 0.211677 0.614679 0.376245 0.161 Uiso 0.7 1 calc R . P I 1
H5BC H 0.192452 0.649096 0.355567 0.161 Uiso 0.3 1 calc R . P J 2
H5BD H 0.102522 0.646361 0.366470 0.161 Uiso 0.3 1 calc R . P J 2
C24 C 0.1075(13) 0.5783(10) 0.4102(8) 0.131(5) Uani 0.7 1 d . U P K 1
H24A H 0.044784 0.576156 0.390433 0.157 Uiso 0.7 1 calc R . P K 1
H24B H 0.129304 0.531372 0.416364 0.157 Uiso 0.7 1 calc R . P K 1
C29 C 0.084(2) 0.5664(15) 0.5020(17) 0.36(3) Uani 0.9 1 d . . P K 1
H29A H 0.023827 0.560474 0.476386 0.544 Uiso 1 1 calc GR . . K 1
H29B H 0.087370 0.588345 0.542319 0.544 Uiso 1 1 calc GR . . K 1
H29C H 0.111832 0.522255 0.510600 0.544 Uiso 1 1 calc GR . . K 1
C52 C 0.126(2) 0.6085(15) 0.4673(16) 0.214(13) Uani 0.7 1 d . . P K 1
H52A H 0.103948 0.655300 0.462833 0.257 Uiso 0.7 1 calc R . P K 1
H52B H 0.188637 0.609657 0.489168 0.257 Uiso 0.7 1 calc R . P K 1
C46 C 0.184(2) 0.5860(16) 0.4158(15) 0.097(8) Uani 0.3 1 d D U P K 2
H46A H 0.226775 0.555623 0.407677 0.117 Uiso 0.3 1 calc R . P K 2
H46B H 0.138337 0.556080 0.420120 0.117 Uiso 0.3 1 calc R . P K 2
C59 C 0.224(3) 0.6108(19) 0.477(2) 0.146(18) Uani 0.3 1 d D . P K 2
H59A H 0.181172 0.619678 0.498565 0.175 Uiso 0.3 1 calc R . P K 2
H59B H 0.254103 0.653471 0.475258 0.175 Uiso 0.3 1 calc R . P K 2
C61 C 0.287(8) 0.557(6) 0.513(4) 0.20(7) Uani 0.1 1 d D U P K 2


_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 C13 1.874(6) . ?
Se1 C30 1.892(7) . ?
Se2 C7 1.906(6) . ?
Se2 C51 1.883(8) . ?
Se3 C3 1.885(6) . ?
Se3 C25 1.893(9) . ?
Se4 C4 1.897(6) . ?
Se4 C31 1.870(7) . ?
Se5 C28 1.871(7) . ?
Se5 C49 1.860(8) . ?
Se6 C47 1.879(7) . ?
Se6 C58 1.846(8) . ?
C1 O21 1.210(8) . ?
C1 C28 1.477(9) . ?
C1 O29 1.336(9) . ?
O2 C26 1.376(8) . ?
O2 C34 1.429(8) . ?
C3 C23 1.405(10) . ?
C3 C62 1.378(10) . ?
C4 C22 1.391(10) . ?
C4 C45 1.422(10) . ?
O5 C38 1.350(8) . ?
O5 C74 1.440(8) . ?
C6 C14 1.433(9) . ?
C6 C30 1.377(8) . ?
C6 C42 1.479(9) . ?
C7 C16 1.396(9) . ?
C7 C26 1.389(10) . ?
O8 C62 1.360(9) . ?
O8 C67 1.451(11) . ?
O9 C43 1.356(8) . ?
O9 C66 1.454(8) . ?
C10 C18 1.440(10) . ?
C10 C23 1.388(10) . ?
C10 C25 1.376(9) . ?
O11 C37 1.225(8) . ?
C12 C16 1.404(9) . ?
C12 C27 1.416(10) . ?
C12 C51 1.372(8) . ?
C13 C14 1.367(9) . ?
C13 C43 1.398(9) . ?
C14 C16 1.402(8) . ?
C15 C22 1.440(9) . ?
C15 C31 1.394(8) . ?
C15 C41 1.473(10) . ?
O17 C45 1.363(9) . ?
O17 C69 1.436(8) . ?
C18 C41 1.438(8) . ?
C18 C49 1.340(10) . ?
O19 C36 1.198(8) . ?
C20 O33 1.208(9) . ?
C20 C37 1.567(12) . ?
C20 C58 1.478(10) . ?
C22 C23 1.405(8) . ?
O24 C38 1.195(8) . ?
C25 C39 1.432(11) . ?
C26 C43 1.413(9) . ?
C27 C42 1.454(8) . ?
C27 C58 1.349(10) . ?
C28 C41 1.376(10) . ?
O29 C78 1.460(9) . ?
C30 C73 1.448(10) . ?
C31 C38 1.465(9) . ?
O32 C73 1.328(10) . ?
O32 C5 1.446(12) . ?
O35 C44 1.203(9) . ?
C36 O46 1.327(9) . ?
C36 C47 1.491(10) . ?
C37 C51 1.451(11) . ?
C39 C44 1.601(12) . ?
C39 O54 1.234(8) . ?
C42 C47 1.371(10) . ?
C44 C49 1.490(10) . ?
C45 C62 1.434(9) . ?
O46 C8 1.466(10) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C69 1.515(11) . ?
C53 C94 1.500(12) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C66 1.500(9) . ?
C60 C77 1.510(11) . ?
O61 C73 1.196(10) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C63 C94 1.497(11) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C64 C77 1.502(10) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 C88 1.494(12) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C68 C9 1.61(2) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 H72C 0.9700 . ?
C72 H72D 0.9700 . ?
C72 C74 1.463(13) . ?
C72 C19 1.367(16) . ?
C72 C35 1.42(2) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 C21 1.407(14) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 C48 1.452(13) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C95 C9 1.462(15) . ?
C95 C8 1.458(16) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C96 C40 1.62(3) . ?
C96 C11 1.50(3) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C40 1.457(13) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C40 H40D 0.9700 . ?
C40 C32 1.51(2) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C50 1.532(15) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C35 1.40(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C54 1.58(3) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 C32 1.49(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C21 H21D 0.9700 . ?
C21 C55 1.98(3) . ?
C21 C57 1.40(2) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.37(3) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C56 C57 1.37(3) . ?
C56 C61 1.68(9) 4_565 ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C5 H5AA 0.9700 . ?
C5 H5AB 0.9700 . ?
C5 H5BC 0.9700 . ?
C5 H5BD 0.9700 . ?
C5 C24 1.63(2) . ?
C5 C46 1.30(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C52 1.32(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 C52 1.43(3) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C59 1.37(5) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 C61 1.49(3) . ?

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
C13 Se1 C30 86.7(3) . . ?
C51 Se2 C7 87.7(3) . . ?
C3 Se3 C25 87.4(3) . . ?
C31 Se4 C4 88.7(3) . . ?
C49 Se5 C28 86.5(3) . . ?
C58 Se6 C47 87.4(3) . . ?
O21 C1 C28 122.5(7) . . ?
O21 C1 O29 124.3(7) . . ?
O29 C1 C28 113.1(6) . . ?
C26 O2 C34 117.7(6) . . ?
C23 C3 Se3 109.7(5) . . ?
C62 C3 Se3 130.5(5) . . ?
C62 C3 C23 119.8(6) . . ?
C22 C4 Se4 107.5(5) . . ?
C22 C4 C45 120.0(6) . . ?
C45 C4 Se4 132.6(5) . . ?
C38 O5 C74 115.6(6) . . ?
C14 C6 C42 116.2(5) . . ?
C30 C6 C14 111.3(6) . . ?
C30 C6 C42 132.5(6) . . ?
C16 C7 Se2 108.9(5) . . ?
C26 C7 Se2 132.7(5) . . ?
C26 C7 C16 118.4(5) . . ?
C62 O8 C67 120.7(6) . . ?
C43 O9 C66 116.4(5) . . ?
C23 C10 C18 119.0(6) . . ?
C25 C10 C18 125.2(7) . . ?
C25 C10 C23 115.8(7) . . ?
C16 C12 C27 118.9(5) . . ?
C51 C12 C16 115.7(7) . . ?
C51 C12 C27 125.3(6) . . ?
C14 C13 Se1 110.2(5) . . ?
C14 C13 C43 121.1(5) . . ?
C43 C13 Se1 128.7(5) . . ?
C13 C14 C6 118.4(5) . . ?
C13 C14 C16 117.8(6) . . ?
C16 C14 C6 123.5(6) . . ?
C22 C15 C41 117.8(5) . . ?
C31 C15 C22 111.0(6) . . ?
C31 C15 C41 131.2(6) . . ?
C7 C16 C12 116.7(5) . . ?
C7 C16 C14 123.0(6) . . ?
C14 C16 C12 120.4(6) . . ?
C45 O17 C69 120.1(6) . . ?
C41 C18 C10 121.5(6) . . ?
C49 C18 C10 120.3(6) . . ?
C49 C18 C41 118.0(7) . . ?
O33 C20 C37 118.6(7) . . ?
O33 C20 C58 124.4(8) . . ?
C58 C20 C37 117.0(7) . . ?
C4 C22 C15 119.8(6) . . ?
C4 C22 C23 118.8(6) . . ?
C23 C22 C15 121.3(7) . . ?
C3 C23 C22 122.0(7) . . ?
C10 C23 C3 116.3(6) . . ?
C10 C23 C22 121.7(6) . . ?
C10 C25 Se3 110.8(6) . . ?
C10 C25 C39 119.2(8) . . ?
C39 C25 Se3 129.9(5) . . ?
O2 C26 C7 125.9(6) . . ?
O2 C26 C43 114.9(6) . . ?
C7 C26 C43 119.2(6) . . ?
C12 C27 C42 122.4(6) . . ?
C58 C27 C12 120.4(6) . . ?
C58 C27 C42 117.2(7) . . ?
C1 C28 Se5 116.3(6) . . ?
C41 C28 Se5 113.4(5) . . ?
C41 C28 C1 129.1(6) . . ?
C1 O29 C78 116.2(6) . . ?
C6 C30 Se1 113.1(5) . . ?
C6 C30 C73 128.5(7) . . ?
C73 C30 Se1 117.4(5) . . ?
C15 C31 Se4 112.9(5) . . ?
C15 C31 C38 128.0(6) . . ?
C38 C31 Se4 118.7(5) . . ?
C73 O32 C5 117.2(9) . . ?
O19 C36 O46 126.5(7) . . ?
O19 C36 C47 123.3(7) . . ?
O46 C36 C47 110.1(6) . . ?
O11 C37 C20 118.8(7) . . ?
O11 C37 C51 124.4(8) . . ?
C51 C37 C20 116.8(6) . . ?
O5 C38 C31 109.5(6) . . ?
O24 C38 O5 123.8(6) . . ?
O24 C38 C31 126.5(6) . . ?
C25 C39 C44 117.8(6) . . ?
O54 C39 C25 126.3(8) . . ?
O54 C39 C44 115.9(7) . . ?
C18 C41 C15 117.8(6) . . ?
C28 C41 C15 131.5(6) . . ?
C28 C41 C18 110.7(6) . . ?
C27 C42 C6 117.8(6) . . ?
C47 C42 C6 130.7(6) . . ?
C47 C42 C27 111.4(6) . . ?
O9 C43 C13 116.7(5) . . ?
O9 C43 C26 122.8(6) . . ?
C13 C43 C26 120.5(6) . . ?
O35 C44 C39 119.9(7) . . ?
O35 C44 C49 124.7(8) . . ?
C49 C44 C39 115.4(7) . . ?
C4 C45 C62 119.8(7) . . ?
O17 C45 C4 126.6(6) . . ?
O17 C45 C62 113.5(6) . . ?
C36 O46 C8 115.3(7) . . ?
C36 C47 Se6 117.2(6) . . ?
C42 C47 Se6 112.6(5) . . ?
C42 C47 C36 129.2(6) . . ?
C18 C49 Se5 111.2(5) . . ?
C18 C49 C44 122.0(7) . . ?
C44 C49 Se5 126.7(6) . . ?
C12 C51 Se2 111.1(5) . . ?
C12 C51 C37 119.1(7) . . ?
C37 C51 Se2 129.5(5) . . ?
H53A C53 H53B 107.4 . . ?
C69 C53 H53A 108.2 . . ?
C69 C53 H53B 108.2 . . ?
C94 C53 H53A 108.2 . . ?
C94 C53 H53B 108.2 . . ?
C94 C53 C69 116.2(7) . . ?
C20 C58 Se6 127.3(6) . . ?
C27 C58 Se6 111.3(5) . . ?
C27 C58 C20 121.3(7) . . ?
H60A C60 H60B 108.1 . . ?
C66 C60 H60A 109.5 . . ?
C66 C60 H60B 109.5 . . ?
C66 C60 C77 110.7(6) . . ?
C77 C60 H60A 109.5 . . ?
C77 C60 H60B 109.5 . . ?
C3 C62 C45 119.4(7) . . ?
O8 C62 C3 117.3(6) . . ?
O8 C62 C45 123.0(7) . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C94 C63 H63A 109.5 . . ?
C94 C63 H63B 109.5 . . ?
C94 C63 H63C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C77 C64 H64A 109.5 . . ?
C77 C64 H64B 109.5 . . ?
C77 C64 H64C 109.5 . . ?
O9 C66 C60 108.8(6) . . ?
O9 C66 H66A 109.9 . . ?
O9 C66 H66B 109.9 . . ?
C60 C66 H66A 109.9 . . ?
C60 C66 H66B 109.9 . . ?
H66A C66 H66B 108.3 . . ?
O8 C67 H67A 110.0 . . ?
O8 C67 H67B 110.0 . . ?
O8 C67 C88 108.2(8) . . ?
H67A C67 H67B 108.4 . . ?
C88 C67 H67A 110.0 . . ?
C88 C67 H67B 110.0 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C9 C68 H68A 109.5 . . ?
C9 C68 H68B 109.5 . . ?
C9 C68 H68C 109.5 . . ?
O17 C69 C53 105.8(7) . . ?
O17 C69 H69A 110.6 . . ?
O17 C69 H69B 110.6 . . ?
C53 C69 H69A 110.6 . . ?
C53 C69 H69B 110.6 . . ?
H69A C69 H69B 108.7 . . ?
H72A C72 H72B 107.1 . . ?
H72C C72 H72D 105.1 . . ?
C74 C72 H72A 107.7 . . ?
C74 C72 H72B 107.7 . . ?
C74 C72 H72C 102.9 . . ?
C74 C72 H72D 102.9 . . ?
C19 C72 H72A 107.7 . . ?
C19 C72 H72B 107.7 . . ?
C19 C72 C74 118.3(12) . . ?
C35 C72 H72C 102.9 . . ?
C35 C72 H72D 102.9 . . ?
C35 C72 C74 137.0(13) . . ?
O32 C73 C30 112.4(8) . . ?
O61 C73 C30 124.7(7) . . ?
O61 C73 O32 122.7(8) . . ?
O5 C74 C72 109.3(7) . . ?
O5 C74 H74A 109.8 . . ?
O5 C74 H74B 109.8 . . ?
C72 C74 H74A 109.8 . . ?
C72 C74 H74B 109.8 . . ?
H74A C74 H74B 108.3 . . ?
C60 C77 H77A 108.8 . . ?
C60 C77 H77B 108.8 . . ?
C64 C77 C60 113.7(7) . . ?
C64 C77 H77A 108.8 . . ?
C64 C77 H77B 108.8 . . ?
H77A C77 H77B 107.7 . . ?
O29 C78 H78A 109.7 . . ?
O29 C78 H78B 109.7 . . ?
H78A C78 H78B 108.2 . . ?
C21 C78 O29 109.7(8) . . ?
C21 C78 H78A 109.7 . . ?
C21 C78 H78B 109.7 . . ?
C67 C88 H88A 108.3 . . ?
C67 C88 H88B 108.3 . . ?
H88A C88 H88B 107.4 . . ?
C48 C88 C67 116.0(9) . . ?
C48 C88 H88A 108.3 . . ?
C48 C88 H88B 108.3 . . ?
C53 C94 H94A 108.7 . . ?
C53 C94 H94B 108.7 . . ?
C63 C94 C53 114.3(7) . . ?
C63 C94 H94A 108.7 . . ?
C63 C94 H94B 108.7 . . ?
H94A C94 H94B 107.6 . . ?
H95A C95 H95B 108.4 . . ?
C9 C95 H95A 110.1 . . ?
C9 C95 H95B 110.1 . . ?
C8 C95 H95A 110.1 . . ?
C8 C95 H95B 110.1 . . ?
C8 C95 C9 107.9(11) . . ?
H96A C96 H96B 108.6 . . ?
C40 C96 H96A 110.4 . . ?
C40 C96 H96B 110.4 . . ?
C11 C96 H96A 110.4 . . ?
C11 C96 H96B 110.4 . . ?
C11 C96 C40 107(2) . . ?
O2 C34 H34A 109.9 . . ?
O2 C34 H34B 109.9 . . ?
O2 C34 C40 109.1(8) . . ?
H34A C34 H34B 108.3 . . ?
C40 C34 H34A 109.9 . . ?
C40 C34 H34B 109.9 . . ?
C96 C40 H40A 111.1 . . ?
C96 C40 H40B 111.1 . . ?
C34 C40 C96 103.1(12) . . ?
C34 C40 H40A 111.1 . . ?
C34 C40 H40B 111.1 . . ?
C34 C40 H40C 105.9 . . ?
C34 C40 H40D 105.9 . . ?
C34 C40 C32 125.7(12) . . ?
H40A C40 H40B 109.1 . . ?
H40C C40 H40D 106.2 . . ?
C32 C40 H40C 105.9 . . ?
C32 C40 H40D 105.9 . . ?
C88 C48 H48A 109.2 . . ?
C88 C48 H48B 109.2 . . ?
C88 C48 C50 111.9(11) . . ?
H48A C48 H48B 107.9 . . ?
C50 C48 H48A 109.2 . . ?
C50 C48 H48B 109.2 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C68 C9 H9A 110.6 . . ?
C68 C9 H9B 110.6 . . ?
C95 C9 C68 105.7(12) . . ?
C95 C9 H9A 110.6 . . ?
C95 C9 H9B 110.6 . . ?
H9A C9 H9B 108.7 . . ?
O46 C8 H8A 109.8 . . ?
O46 C8 H8B 109.8 . . ?
C95 C8 O46 109.5(9) . . ?
C95 C8 H8A 109.8 . . ?
C95 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
C96 C11 H11A 109.5 . . ?
C96 C11 H11B 109.5 . . ?
C96 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C35 C17 H17A 109.5 . . ?
C35 C17 H17B 109.5 . . ?
C35 C17 H17C 109.5 . . ?
C72 C19 H19A 108.3 . . ?
C72 C19 H19B 108.3 . . ?
C72 C19 C54 115.8(15) . . ?
H19A C19 H19B 107.4 . . ?
C54 C19 H19A 108.3 . . ?
C54 C19 H19B 108.3 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
C40 C32 H32A 110.9 . . ?
C40 C32 H32B 110.9 . . ?
C33 C32 C40 104(2) . . ?
C33 C32 H32A 110.9 . . ?
C33 C32 H32B 110.9 . . ?
H32A C32 H32B 108.9 . . ?
C72 C35 H35A 106.2 . . ?
C72 C35 H35B 106.2 . . ?
C17 C35 C72 125(3) . . ?
C17 C35 H35A 106.2 . . ?
C17 C35 H35B 106.2 . . ?
H35A C35 H35B 106.4 . . ?
C19 C54 H54A 109.5 . . ?
C19 C54 H54B 109.5 . . ?
C19 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C78 C21 H21A 110.2 . . ?
C78 C21 H21B 110.2 . . ?
C78 C21 H21C 107.9 . . ?
C78 C21 H21D 107.9 . . ?
C78 C21 C55 107.4(11) . . ?
H21A C21 H21B 108.5 . . ?
H21C C21 H21D 107.2 . . ?
C55 C21 H21A 110.2 . . ?
C55 C21 H21B 110.2 . . ?
C57 C21 C78 117.7(14) . . ?
C57 C21 H21C 107.9 . . ?
C57 C21 H21D 107.9 . . ?
C21 C55 H55A 112.4 . . ?
C21 C55 H55B 112.4 . . ?
H55A C55 H55B 110.0 . . ?
C56 C55 C21 97(2) . . ?
C56 C55 H55A 112.4 . . ?
C56 C55 H55B 112.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
C55 C56 C61 148(6) . 4_565 ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C57 C56 C61 142(4) . 4_565 ?
C21 C57 H57A 104.0 . . ?
C21 C57 H57B 104.0 . . ?
C56 C57 C21 133(2) . . ?
C56 C57 H57A 104.0 . . ?
C56 C57 H57B 104.0 . . ?
H57A C57 H57B 105.5 . . ?
O32 C5 H5AA 110.9 . . ?
O32 C5 H5AB 110.9 . . ?
O32 C5 H5BC 106.6 . . ?
O32 C5 H5BD 106.6 . . ?
O32 C5 C24 104.3(11) . . ?
H5AA C5 H5AB 108.9 . . ?
H5BC C5 H5BD 106.6 . . ?
C24 C5 H5AA 110.9 . . ?
C24 C5 H5AB 110.9 . . ?
C46 C5 O32 122.9(18) . . ?
C46 C5 H5BC 106.6 . . ?
C46 C5 H5BD 106.6 . . ?
C5 C24 H24A 109.0 . . ?
C5 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C52 C24 C5 113(2) . . ?
C52 C24 H24A 109.0 . . ?
C52 C24 H24B 109.0 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C52 C29 H29A 109.5 . . ?
C52 C29 H29B 109.5 . . ?
C52 C29 H29C 109.5 . . ?
C24 C52 C29 104(3) . . ?
C24 C52 H52A 111.0 . . ?
C24 C52 H52B 111.0 . . ?
C29 C52 H52A 111.0 . . ?
C29 C52 H52B 111.0 . . ?
H52A C52 H52B 109.0 . . ?
C5 C46 H46A 104.5 . . ?
C5 C46 H46B 104.5 . . ?
C5 C46 C59 131(3) . . ?
H46A C46 H46B 105.7 . . ?
C59 C46 H46A 104.5 . . ?
C59 C46 H46B 104.5 . . ?
C46 C59 H59A 110.3 . . ?
C46 C59 H59B 110.3 . . ?
C46 C59 C61 107(3) . . ?
H59A C59 H59B 108.6 . . ?
C61 C59 H59A 110.3 . . ?
C61 C59 H59B 110.3 . . ?

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 C13 C14 C6 0.1(6) . . . . ?
Se1 C13 C14 C16 174.9(4) . . . . ?
Se1 C13 C43 O9 6.1(8) . . . . ?
Se1 C13 C43 C26 -175.4(4) . . . . ?
Se1 C30 C73 O32 -26.0(8) . . . . ?
Se1 C30 C73 O61 149.5(7) . . . . ?
Se2 C7 C16 C12 -0.1(6) . . . . ?
Se2 C7 C16 C14 179.0(4) . . . . ?
Se2 C7 C26 O2 -0.7(9) . . . . ?
Se2 C7 C26 C43 -179.9(4) . . . . ?
Se3 C3 C23 C10 -0.5(6) . . . . ?
Se3 C3 C23 C22 -179.9(4) . . . . ?
Se3 C3 C62 O8 -5.8(9) . . . . ?
Se3 C3 C62 C45 -179.5(5) . . . . ?
Se3 C25 C39 C44 176.6(5) . . . . ?
Se3 C25 C39 O54 -2.5(11) . . . . ?
Se4 C4 C22 C15 -0.8(6) . . . . ?
Se4 C4 C22 C23 175.1(4) . . . . ?
Se4 C4 C45 O17 4.2(10) . . . . ?
Se4 C4 C45 C62 -174.5(5) . . . . ?
Se4 C31 C38 O5 -25.3(7) . . . . ?
Se4 C31 C38 O24 150.2(6) . . . . ?
Se5 C28 C41 C15 177.0(5) . . . . ?
Se5 C28 C41 C18 -5.5(6) . . . . ?
C1 C28 C41 C15 -16.1(11) . . . . ?
C1 C28 C41 C18 161.5(6) . . . . ?
C1 O29 C78 C21 -166.7(8) . . . . ?
O2 C26 C43 O9 0.1(8) . . . . ?
O2 C26 C43 C13 -178.2(5) . . . . ?
O2 C34 C40 C96 167.8(12) . . . . ?
O2 C34 C40 C32 -164.0(14) . . . . ?
C3 Se3 C25 C10 -0.3(4) . . . . ?
C3 Se3 C25 C39 -177.2(6) . . . . ?
C4 Se4 C31 C15 3.5(4) . . . . ?
C4 Se4 C31 C38 -170.2(5) . . . . ?
C4 C22 C23 C3 1.9(8) . . . . ?
C4 C22 C23 C10 -177.4(5) . . . . ?
C4 C45 C62 C3 -3.0(9) . . . . ?
C4 C45 C62 O8 -176.4(6) . . . . ?
C6 C14 C16 C7 175.9(5) . . . . ?
C6 C14 C16 C12 -5.0(8) . . . . ?
C6 C30 C73 O32 166.2(7) . . . . ?
C6 C30 C73 O61 -18.2(13) . . . . ?
C6 C42 C47 Se6 179.4(5) . . . . ?
C6 C42 C47 C36 -12.2(11) . . . . ?
C7 Se2 C51 C12 -0.1(4) . . . . ?
C7 Se2 C51 C37 -174.1(6) . . . . ?
C7 C26 C43 O9 179.4(5) . . . . ?
C7 C26 C43 C13 1.0(8) . . . . ?
O8 C67 C88 C48 63.4(12) . . . . ?
C10 C18 C41 C15 7.5(8) . . . . ?
C10 C18 C41 C28 -170.4(5) . . . . ?
C10 C18 C49 Se5 173.7(4) . . . . ?
C10 C18 C49 C44 -3.7(9) . . . . ?
C10 C25 C39 C44 -0.1(9) . . . . ?
C10 C25 C39 O54 -179.3(7) . . . . ?
O11 C37 C51 Se2 -6.0(10) . . . . ?
O11 C37 C51 C12 -179.5(6) . . . . ?
C12 C27 C42 C6 3.4(8) . . . . ?
C12 C27 C42 C47 -174.7(5) . . . . ?
C12 C27 C58 Se6 176.7(4) . . . . ?
C12 C27 C58 C20 0.0(9) . . . . ?
C13 Se1 C30 C6 4.9(4) . . . . ?
C13 Se1 C30 C73 -164.7(5) . . . . ?
C13 C14 C16 C7 1.5(8) . . . . ?
C13 C14 C16 C12 -179.5(5) . . . . ?
C14 C6 C30 Se1 -5.8(6) . . . . ?
C14 C6 C30 C73 162.4(6) . . . . ?
C14 C6 C42 C27 -9.0(7) . . . . ?
C14 C6 C42 C47 168.7(6) . . . . ?
C14 C13 C43 O9 -177.9(5) . . . . ?
C14 C13 C43 C26 0.5(8) . . . . ?
C15 C22 C23 C3 177.8(5) . . . . ?
C15 C22 C23 C10 -1.5(8) . . . . ?
C15 C31 C38 O5 162.1(6) . . . . ?
C15 C31 C38 O24 -22.3(10) . . . . ?
C16 C7 C26 O2 177.8(5) . . . . ?
C16 C7 C26 C43 -1.3(8) . . . . ?
C16 C12 C27 C42 2.0(8) . . . . ?
C16 C12 C27 C58 -174.6(5) . . . . ?
C16 C12 C51 Se2 0.1(6) . . . . ?
C16 C12 C51 C37 174.7(5) . . . . ?
O17 C45 C62 C3 178.2(6) . . . . ?
O17 C45 C62 O8 4.7(9) . . . . ?
C18 C10 C23 C3 178.1(5) . . . . ?
C18 C10 C23 C22 -2.5(8) . . . . ?
C18 C10 C25 Se3 -177.6(4) . . . . ?
C18 C10 C25 C39 -0.3(9) . . . . ?
O19 C36 O46 C8 5.1(12) . . . . ?
O19 C36 C47 Se6 131.3(7) . . . . ?
O19 C36 C47 C42 -36.7(11) . . . . ?
C20 C37 C51 Se2 173.6(4) . . . . ?
C20 C37 C51 C12 0.1(8) . . . . ?
O21 C1 C28 Se5 135.4(6) . . . . ?
O21 C1 C28 C41 -31.2(11) . . . . ?
O21 C1 O29 C78 5.2(11) . . . . ?
C22 C4 C45 O17 -176.0(6) . . . . ?
C22 C4 C45 C62 5.3(9) . . . . ?
C22 C15 C31 Se4 -4.5(6) . . . . ?
C22 C15 C31 C38 168.4(5) . . . . ?
C22 C15 C41 C18 -11.2(7) . . . . ?
C22 C15 C41 C28 166.2(6) . . . . ?
C23 C3 C62 O8 174.0(5) . . . . ?
C23 C3 C62 C45 0.2(9) . . . . ?
C23 C10 C18 C41 -0.7(8) . . . . ?
C23 C10 C18 C49 -175.4(6) . . . . ?
C23 C10 C25 Se3 0.1(7) . . . . ?
C23 C10 C25 C39 177.4(5) . . . . ?
C25 Se3 C3 C23 0.4(4) . . . . ?
C25 Se3 C3 C62 -179.8(6) . . . . ?
C25 C10 C18 C41 176.9(6) . . . . ?
C25 C10 C18 C49 2.2(9) . . . . ?
C25 C10 C23 C3 0.3(8) . . . . ?
C25 C10 C23 C22 179.6(5) . . . . ?
C25 C39 C44 O35 178.5(6) . . . . ?
C25 C39 C44 C49 -1.2(9) . . . . ?
C26 O2 C34 C40 162.5(6) . . . . ?
C26 C7 C16 C12 -179.0(5) . . . . ?
C26 C7 C16 C14 0.1(8) . . . . ?
C27 C12 C16 C7 177.7(5) . . . . ?
C27 C12 C16 C14 -1.4(8) . . . . ?
C27 C12 C51 Se2 -177.5(4) . . . . ?
C27 C12 C51 C37 -2.8(9) . . . . ?
C27 C42 C47 Se6 -2.8(6) . . . . ?
C27 C42 C47 C36 165.6(6) . . . . ?
C28 Se5 C49 C18 -1.6(5) . . . . ?
C28 Se5 C49 C44 175.7(6) . . . . ?
C28 C1 O29 C78 -177.7(6) . . . . ?
O29 C1 C28 Se5 -41.7(7) . . . . ?
O29 C1 C28 C41 151.6(6) . . . . ?
O29 C78 C21 C55 83.5(12) . . . . ?
O29 C78 C21 C57 61.2(18) . . . . ?
C30 Se1 C13 C14 -2.7(4) . . . . ?
C30 Se1 C13 C43 173.6(5) . . . . ?
C30 C6 C14 C13 3.8(7) . . . . ?
C30 C6 C14 C16 -170.7(5) . . . . ?
C30 C6 C42 C27 172.0(6) . . . . ?
C30 C6 C42 C47 -10.3(11) . . . . ?
C31 Se4 C4 C22 -1.4(4) . . . . ?
C31 Se4 C4 C45 178.3(6) . . . . ?
C31 C15 C22 C4 3.6(7) . . . . ?
C31 C15 C22 C23 -172.3(5) . . . . ?
C31 C15 C41 C18 169.7(5) . . . . ?
C31 C15 C41 C28 -12.8(10) . . . . ?
O32 C5 C24 C52 -173(2) . . . . ?
O32 C5 C46 C59 177(3) . . . . ?
O33 C20 C37 O11 3.2(10) . . . . ?
O33 C20 C37 C51 -176.3(6) . . . . ?
O33 C20 C58 Se6 0.2(10) . . . . ?
O33 C20 C58 C27 176.2(7) . . . . ?
O35 C44 C49 Se5 6.5(10) . . . . ?
O35 C44 C49 C18 -176.5(7) . . . . ?
C36 O46 C8 C95 -90.0(11) . . . . ?
C37 C20 C58 Se6 -178.6(4) . . . . ?
C37 C20 C58 C27 -2.5(9) . . . . ?
C38 O5 C74 C72 174.0(8) . . . . ?
C39 C44 C49 Se5 -173.8(5) . . . . ?
C39 C44 C49 C18 3.2(9) . . . . ?
C41 C15 C22 C4 -175.7(5) . . . . ?
C41 C15 C22 C23 8.5(8) . . . . ?
C41 C15 C31 Se4 174.6(5) . . . . ?
C41 C15 C31 C38 -12.5(10) . . . . ?
C41 C18 C49 Se5 -1.2(7) . . . . ?
C41 C18 C49 C44 -178.6(5) . . . . ?
C42 C6 C14 C13 -175.4(5) . . . . ?
C42 C6 C14 C16 10.1(8) . . . . ?
C42 C6 C30 Se1 173.2(5) . . . . ?
C42 C6 C30 C73 -18.6(11) . . . . ?
C42 C27 C58 Se6 -0.1(7) . . . . ?
C42 C27 C58 C20 -176.7(5) . . . . ?
C43 O9 C66 C60 135.1(6) . . . . ?
C43 C13 C14 C6 -176.5(5) . . . . ?
C43 C13 C14 C16 -1.7(8) . . . . ?
C45 C4 C22 C15 179.4(5) . . . . ?
C45 C4 C22 C23 -4.7(8) . . . . ?
C45 O17 C69 C53 173.5(6) . . . . ?
O46 C36 C47 Se6 -45.8(7) . . . . ?
O46 C36 C47 C42 146.1(7) . . . . ?
C47 Se6 C58 C20 175.1(6) . . . . ?
C47 Se6 C58 C27 -1.2(5) . . . . ?
C47 C36 O46 C8 -177.9(7) . . . . ?
C49 Se5 C28 C1 -164.6(5) . . . . ?
C49 Se5 C28 C41 4.1(5) . . . . ?
C49 C18 C41 C15 -177.6(5) . . . . ?
C49 C18 C41 C28 4.4(8) . . . . ?
C51 C12 C16 C7 0.0(7) . . . . ?
C51 C12 C16 C14 -179.1(5) . . . . ?
C51 C12 C27 C42 179.5(5) . . . . ?
C51 C12 C27 C58 2.9(9) . . . . ?
O54 C39 C44 O35 -2.2(10) . . . . ?
O54 C39 C44 C49 178.0(6) . . . . ?
C58 Se6 C47 C36 -167.6(5) . . . . ?
C58 Se6 C47 C42 2.4(5) . . . . ?
C58 C20 C37 O11 -178.0(6) . . . . ?
C58 C20 C37 C51 2.4(8) . . . . ?
C58 C27 C42 C6 -179.9(5) . . . . ?
C58 C27 C42 C47 2.0(7) . . . . ?
C62 C3 C23 C10 179.7(5) . . . . ?
C62 C3 C23 C22 0.3(8) . . . . ?
C62 O8 C67 C88 -154.7(7) . . . . ?
C66 O9 C43 C13 -124.1(6) . . . . ?
C66 O9 C43 C26 57.4(8) . . . . ?
C66 C60 C77 C64 -175.6(7) . . . . ?
C67 O8 C62 C3 130.9(7) . . . . ?
C67 O8 C62 C45 -55.6(9) . . . . ?
C67 C88 C48 C50 177.2(9) . . . . ?
C69 O17 C45 C4 6.7(10) . . . . ?
C69 O17 C45 C62 -174.5(6) . . . . ?
C69 C53 C94 C63 174.7(7) . . . . ?
C73 O32 C5 C24 -165.9(10) . . . . ?
C73 O32 C5 C46 -118(2) . . . . ?
C74 O5 C38 O24 2.6(9) . . . . ?
C74 O5 C38 C31 178.3(5) . . . . ?
C74 C72 C19 C54 -174.4(14) . . . . ?
C74 C72 C35 C17 166(3) . . . . ?
C77 C60 C66 O9 -178.6(6) . . . . ?
C78 C21 C57 C56 159(3) . . . . ?
C94 C53 C69 O17 70.2(9) . . . . ?
C34 O2 C26 C7 36.0(9) . . . . ?
C34 O2 C26 C43 -144.8(7) . . . . ?
C34 C40 C32 C33 -68(2) . . . . ?
C9 C95 C8 O46 -74.2(11) . . . . ?
C8 C95 C9 C68 178.5(11) . . . . ?
C11 C96 C40 C34 170.2(15) . . . . ?
C19 C72 C74 O5 52.1(16) . . . . ?
C35 C72 C74 O5 -16(3) . . . . ?
C5 O32 C73 C30 175.8(8) . . . . ?
C5 O32 C73 O61 0.1(13) . . . . ?
C5 C24 C52 C29 179(2) . . . . ?
C5 C46 C59 C61 -153(8) . . . . ?
C46 C59 C61 C56 -114(15) . . . 4_566 ?
C61 C56 C57 C21 122(10) 4_565 . . . ?

_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 7.271
_oxdiff_exptl_absorpt_empirical_full_min 0.545
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane : methanol = 1 : 1'
_chemical_properties_physical    Photo-sensitive
