#------------------------------------------------------------------------------
#$Date: 2022-01-06 23:58:09 +0200 (Thu, 06 Jan 2022) $
#$Revision: 271875 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/84/7158424.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7158424
loop_
_publ_author_name
'Jagdev, Kesar'
'Tanini, Damiano'
'Lownes, Jack W.'
'Figliola, Carlotta'
'Male, Louise'
'Capperucci, Antonella'
'Grainger, Richard S.'
_publ_section_title
;
Glutathione peroxidase mimics based on conformationally-restricted,
peri-like, 4,5-disubstituted fluorene dichalcogenides.
;
_journal_issue 48
_journal_name_full 'Organic & biomolecular chemistry'
_journal_page_first 10565
_journal_page_last 10569
_journal_paper_doi 10.1039/d1ob02153b
_journal_volume 19
_journal_year 2021
_chemical_absolute_configuration ad
_chemical_formula_moiety 'C21 H24 Se2'
_chemical_formula_sum 'C21 H24 Se2'
_chemical_formula_weight 434.32
_space_group_crystal_system triclinic
_space_group_IT_number 1
_space_group_name_Hall 'P 1'
_space_group_name_H-M_alt 'P 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_audit_creation_date 2021-07-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-07-25 deposited with the CCDC. 2021-11-19 downloaded from the CCDC.
;
_cell_angle_alpha 73.363(2)
_cell_angle_beta 79.2638(18)
_cell_angle_gamma 71.888(2)
_cell_formula_units_Z 4
_cell_length_a 9.1936(2)
_cell_length_b 12.7735(3)
_cell_length_c 17.6722(4)
_cell_measurement_reflns_used 19077
_cell_measurement_temperature 100.01(10)
_cell_measurement_theta_max 73.8960
_cell_measurement_theta_min 3.7080
_cell_volume 1879.11(8)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution 'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_environment N~2~
_diffrn_ambient_temperature 100.01(10)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 10.3537
_diffrn_detector_type Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
1 omega -30.00 32.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ frames
- -42.2660 38.0000 120.0000 62
#__ type_ start__ end____ width___ exp.time_
2 omega 5.00 30.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ frames
- 42.0000 89.0000 69.8921 25
#__ type_ start__ end____ width___ exp.time_
3 omega 20.00 45.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ frames
- 54.0000 81.0000 83.5206 25
#__ type_ start__ end____ width___ exp.time_
4 omega 35.00 60.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ frames
- 66.0000 75.0000 79.5740 25
#__ type_ start__ end____ width___ exp.time_
5 omega 41.00 76.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ frames
- 74.0000 77.0000 93.4600 35
#__ type_ start__ end____ width___ exp.time_
6 omega 96.00 150.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ frames
- 74.0000 77.0000 93.4600 54
#__ type_ start__ end____ width___ exp.time_
7 omega 112.00 168.00 1.0000 3.4250
omega____ theta____ kappa____ phi______ frames
- 105.9204 77.0000 120.0000 56
#__ type_ start__ end____ width___ exp.time_
8 omega 91.00 169.00 1.0000 3.4250
omega____ theta____ kappa____ phi______ frames
- 105.9204 77.0000 0.0000 78
#__ type_ start__ end____ width___ exp.time_
9 omega 102.00 128.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ frames
- 70.0000 77.0000 -118.8129 26
#__ type_ start__ end____ width___ exp.time_
10 omega 107.00 173.00 1.0000 3.4250
omega____ theta____ kappa____ phi______ frames
- 105.9204 77.0000 -150.0000 66
#__ type_ start__ end____ width___ exp.time_
11 omega 81.00 167.00 1.0000 3.4250
omega____ theta____ kappa____ phi______ frames
- 105.9204 45.0000 -180.0000 86
#__ type_ start__ end____ width___ exp.time_
12 omega 81.00 108.00 1.0000 3.4250
omega____ theta____ kappa____ phi______ frames
- 105.9204 61.0000 -120.0000 27
#__ type_ start__ end____ width___ exp.time_
13 omega 76.00 165.00 1.0000 3.4250
omega____ theta____ kappa____ phi______ frames
- 105.9204 77.0000 -60.0000 89
#__ type_ start__ end____ width___ exp.time_
14 omega 73.00 162.00 1.0000 3.4250
omega____ theta____ kappa____ phi______ frames
- 105.9204 77.0000 -30.0000 89
#__ type_ start__ end____ width___ exp.time_
15 omega 73.00 163.00 1.0000 3.4250
omega____ theta____ kappa____ phi______ frames
- 105.9204 77.0000 60.0000 90
#__ type_ start__ end____ width___ exp.time_
16 omega 74.00 152.00 1.0000 3.4250
omega____ theta____ kappa____ phi______ frames
- 105.9204 77.0000 -90.0000 78
#__ type_ start__ end____ width___ exp.time_
17 omega 73.00 99.00 1.0000 3.4250
omega____ theta____ kappa____ phi______ frames
- 105.9204 77.0000 -180.0000 26
#__ type_ start__ end____ width___ exp.time_
18 omega 73.00 99.00 1.0000 3.4250
omega____ theta____ kappa____ phi______ frames
- 105.9204 77.0000 -150.0000 26
#__ type_ start__ end____ width___ exp.time_
19 omega 73.00 178.00 1.0000 3.4250
omega____ theta____ kappa____ phi______ frames
- 105.9204 77.0000 -120.0000 105
#__ type_ start__ end____ width___ exp.time_
20 omega 73.00 172.00 1.0000 3.4250
omega____ theta____ kappa____ phi______ frames
- 105.9204 77.0000 90.0000 99
#__ type_ start__ end____ width___ exp.time_
21 omega 73.00 108.00 1.0000 3.4250
omega____ theta____ kappa____ phi______ frames
- 105.9204 77.0000 120.0000 35
#__ type_ start__ end____ width___ exp.time_
22 omega 73.00 168.00 1.0000 3.4250
omega____ theta____ kappa____ phi______ frames
- 105.9204 77.0000 30.0000 95
#__ type_ start__ end____ width___ exp.time_
23 omega 63.00 93.00 1.0000 3.4250
omega____ theta____ kappa____ phi______ frames
- 94.0000 71.0000 23.9359 30
#__ type_ start__ end____ width___ exp.time_
24 omega 57.00 103.00 1.0000 3.4250
omega____ theta____ kappa____ phi______ frames
- 90.0000 77.0000 5.2234 46
#__ type_ start__ end____ width___ exp.time_
25 omega 51.00 76.00 1.0000 3.4250
omega____ theta____ kappa____ phi______ frames
- 82.0000 75.0000 -1.2855 25
#__ type_ start__ end____ width___ exp.time_
26 omega 51.00 78.00 1.0000 3.4250
omega____ theta____ kappa____ phi______ frames
- 82.0000 69.0000 -22.6579 27
#__ type_ start__ end____ width___ exp.time_
27 omega 44.00 71.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ frames
- 74.0000 76.0000 22.1646 27
#__ type_ start__ end____ width___ exp.time_
28 omega 30.00 56.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ frames
- 62.0000 75.0000 -22.8129 26
#__ type_ start__ end____ width___ exp.time_
29 omega 35.00 60.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ frames
- 66.0000 75.0000 9.3432 25
#__ type_ start__ end____ width___ exp.time_
30 omega 46.00 73.00 1.0000 3.4250
omega____ theta____ kappa____ phi______ frames
- 78.0000 74.0000 -60.3928 27
#__ type_ start__ end____ width___ exp.time_
31 omega 38.00 63.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ frames
- 70.0000 77.0000 -89.1645 25
#__ type_ start__ end____ width___ exp.time_
32 omega 35.00 60.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ frames
- 66.0000 75.0000 -143.4954 25
#__ type_ start__ end____ width___ exp.time_
33 omega 37.00 63.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ frames
- 70.0000 77.0000 -118.8129 26
#__ type_ start__ end____ width___ exp.time_
34 omega 59.00 96.00 1.0000 3.4250
omega____ theta____ kappa____ phi______ frames
- 90.0000 70.0000 -137.6243 37
#__ type_ start__ end____ width___ exp.time_
35 omega 20.00 45.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ frames
- 54.0000 81.0000 -102.2191 25
#__ type_ start__ end____ width___ exp.time_
36 omega 20.00 45.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ frames
- 54.0000 81.0000 -53.6980 25
#__ type_ start__ end____ width___ exp.time_
37 omega 20.00 45.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ frames
- 54.0000 81.0000 19.0463 25
#__ type_ start__ end____ width___ exp.time_
38 omega 21.00 46.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ frames
- 54.0000 79.0000 138.5181 25
#__ type_ start__ end____ width___ exp.time_
39 omega 42.00 81.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ frames
- 74.0000 75.0000 173.9417 39
#__ type_ start__ end____ width___ exp.time_
40 omega 58.00 86.00 1.0000 3.4250
omega____ theta____ kappa____ phi______ frames
- 90.0000 77.0000 159.4324 28
#__ type_ start__ end____ width___ exp.time_
41 omega 44.00 69.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ frames
- 74.0000 64.0000 160.2777 25
#__ type_ start__ end____ width___ exp.time_
42 omega 36.00 91.00 1.0000 3.4250
omega____ theta____ kappa____ phi______ frames
- 105.9204 -45.0000 -30.0000 55
#__ type_ start__ end____ width___ exp.time_
43 omega 57.00 98.00 1.0000 3.4250
omega____ theta____ kappa____ phi______ frames
- 105.9204 -94.0000 60.0000 41
#__ type_ start__ end____ width___ exp.time_
44 omega 61.00 111.00 1.0000 3.4250
omega____ theta____ kappa____ phi______ frames
- 105.9204 -125.0000 30.0000 50
#__ type_ start__ end____ width___ exp.time_
45 omega 35.00 139.00 1.0000 3.4250
omega____ theta____ kappa____ phi______ frames
- 105.9204 -77.0000 -180.0000 104
#__ type_ start__ end____ width___ exp.time_
46 omega 43.00 121.00 1.0000 3.4250
omega____ theta____ kappa____ phi______ frames
- 105.9204 -125.0000 -180.0000 78
#__ type_ start__ end____ width___ exp.time_
47 omega 1.00 82.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ frames
- 42.2660 -99.0000 -150.0000 81
#__ type_ start__ end____ width___ exp.time_
48 omega 21.00 46.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ frames
- 54.0000 79.0000 -161.7272 25
#__ type_ start__ end____ width___ exp.time_
49 omega -10.00 15.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ frames
- 34.0000 104.0000 -172.8566 25
#__ type_ start__ end____ width___ exp.time_
50 omega -61.00 -16.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ frames
- -42.2660 -57.0000 -30.0000 45
#__ type_ start__ end____ width___ exp.time_
51 omega -114.00 -64.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ frames
- -42.2660 -57.0000 -30.0000 50
#__ type_ start__ end____ width___ exp.time_
52 omega -116.00 -20.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ frames
- -42.2660 -38.0000 60.0000 96
#__ type_ start__ end____ width___ exp.time_
53 omega -94.00 -4.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ frames
- -42.2660 125.0000 0.0000 90
#__ type_ start__ end____ width___ exp.time_
54 omega -114.00 -14.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ frames
- -42.2660 -57.0000 -180.0000 100
;
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_UB_11 0.0243161000
_diffrn_orient_matrix_UB_12 -0.0252518000
_diffrn_orient_matrix_UB_13 0.0880630000
_diffrn_orient_matrix_UB_21 -0.1567322000
_diffrn_orient_matrix_UB_22 -0.0269244000
_diffrn_orient_matrix_UB_23 0.0248658000
_diffrn_orient_matrix_UB_31 0.0792833000
_diffrn_orient_matrix_UB_32 -0.1255546000
_diffrn_orient_matrix_UB_33 0.0002850000
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0347
_diffrn_reflns_av_unetI/netI 0.0397
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_k_min -15
_diffrn_reflns_limit_l_max 22
_diffrn_reflns_limit_l_min -22
_diffrn_reflns_number 32449
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 73.918
_diffrn_reflns_theta_min 2.625
_diffrn_source 'sealed X-ray tube'
_diffrn_source_type 'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu 4.875
_exptl_absorpt_correction_T_max 0.993
_exptl_absorpt_correction_T_min 0.973
_exptl_absorpt_correction_type gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour orange
_exptl_crystal_colour_primary orange
_exptl_crystal_density_diffrn 1.535
_exptl_crystal_description plate
_exptl_crystal_F_000 872
_exptl_crystal_size_max 0.1736
_exptl_crystal_size_mid 0.1134
_exptl_crystal_size_min 0.0295
_refine_diff_density_max 0.966
_refine_diff_density_min -0.357
_refine_diff_density_rms 0.071
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack 0.304(15)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.044
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 857
_refine_ls_number_reflns 14219
_refine_ls_number_restraints 3
_refine_ls_restrained_S_all 1.044
_refine_ls_R_factor_all 0.0314
_refine_ls_R_factor_gt 0.0292
_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/[\s^2^(Fo^2^)+(0.0443P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0724
_refine_ls_wR_factor_ref 0.0748
_reflns_Friedel_coverage 0.902
_reflns_Friedel_fraction_full 0.935
_reflns_Friedel_fraction_max 0.885
_reflns_number_gt 13652
_reflns_number_total 14219
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file d1ob02153b2.cif
_cod_data_source_block dibutyl-9H-fluoreno-diselenine
_cod_depositor_comments
'Adding full bibliography for 7158423--7158424.cif.'
_cod_database_code 7158424
_shelx_shelxl_version_number 2018/3
_chemical_oxdiff_formula C21H26Se2
_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.
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 66.97
_olex2_refinement_description
;
1. Twinned data refinement
Scales: 0.696(15)
0.304(15)
2. Fixed Uiso
At 1.2 times of:
All C(H) groups, All C(H,H) groups
At 1.5 times of:
All C(H,H,H) groups
3. Others
Sof(Se1')=Sof(Se2')=1-FVAR(1)
Sof(Se31)=Sof(Se32)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B), C19(H19A,
H19B), C20(H20A,H20B), C114(H11A,H11B), C115(H11C,H11D), C116(H11E,H11F),
C118(H11J,H11K), C119(H11L,H11M), C120(H12A,H12B), C214(H21D,H21E), C215(H21F,
H21G), C216(H21H,H21I), C218(H21M,H21N), C219(H21O,H21P), C220(H22A,H22B),
C314(H31A,H31B), C315(H31C,H31D), C316(H31E,H31F), C318(H31J,H31K), C319(H31L,
H31M), C320(H32A,H32B)
4.b Aromatic/amide H refined with riding coordinates:
C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C101(H101), C102(H102),
C103(H103), C106(H106), C107(H107), C108(H108), C201(H201), C202(H202),
C203(H203), C206(H206), C207(H207), C208(H208), C301(H301), C302(H302),
C303(H303), C306(H306), C307(H307), C308(H308)
4.c Idealised Me refined as rotating group:
C17(H17A,H17B,H17C), C21(H21A,H21B,H21C), C117(H11G,H11H,H11I), C121(H12C,
H12D,H12E), C217(H21J,H21K,H21L), C221(H22C,H22D,H22E), C317(H31G,H31H,H31I),
C321(H32C,H32D,H32E)
;
_shelx_res_file
;
TITL JWL_002 in P1 #1
3b.res
created by SHELXL-2018/3 at 00:05:20 on 26-Jul-2021
REM reset to P1 #1
CELL 1.54184 9.193597 12.773482 17.672214 73.3628 79.2638 71.8882
ZERR 4 0.000202 0.000297 0.000376 0.002 0.0018 0.002
LATT -1
SFAC C H Se
UNIT 84 96 8
L.S. 10
PLAN 23
CONF
MORE -1
BOND $H
fmap 2
acta
TWIN -1 0 0 0 -1 0 0 0 -1 2
REM
REM
REM
WGHT 0.044300
BASF 0.30394
FVAR 4.39453 0.62745
C1 1 0.620802 0.623070 0.533221 11.00000 0.03025 0.02258 =
0.02314 -0.00503 -0.00569 -0.01022
AFIX 43
H1 2 0.647196 0.629420 0.478994 11.00000 -1.20000
AFIX 0
C2 1 0.466623 0.642715 0.565959 11.00000 0.02780 0.01962 =
0.03279 -0.00432 -0.00871 -0.00925
AFIX 43
H2 2 0.389957 0.660195 0.533072 11.00000 -1.20000
AFIX 0
C3 1 0.425947 0.636618 0.646519 11.00000 0.01952 0.01935 =
0.03424 -0.00573 -0.00394 -0.00576
AFIX 43
H3 2 0.322840 0.651699 0.666959 11.00000 -1.20000
AFIX 0
C4 1 0.540597 0.607720 0.696780 11.00000 0.02333 0.01847 =
0.02272 -0.00877 0.00269 -0.00948
C5 1 0.857179 0.514253 0.784439 11.00000 0.02196 0.01992 =
0.02203 -0.00241 0.00001 -0.00972
C6 1 1.006454 0.482819 0.805124 11.00000 0.02902 0.02542 =
0.02604 0.00177 -0.01077 -0.00949
AFIX 43
H6 2 1.023043 0.462926 0.858344 11.00000 -1.20000
AFIX 0
C7 1 1.131764 0.480989 0.746232 11.00000 0.02033 0.03250 =
0.04318 -0.00235 -0.01005 -0.00931
AFIX 43
H7 2 1.231037 0.460012 0.760627 11.00000 -1.20000
AFIX 0
C8 1 1.108779 0.510457 0.665960 11.00000 0.01742 0.03195 =
0.03451 -0.00594 0.00303 -0.00809
AFIX 43
H8 2 1.192227 0.507304 0.626960 11.00000 -1.20000
AFIX 0
C9 1 0.906864 0.573822 0.563217 11.00000 0.02608 0.02073 =
0.01938 -0.00565 0.00262 -0.00826
C10 1 0.733535 0.593700 0.584406 11.00000 0.02092 0.01781 =
0.02110 -0.00548 -0.00139 -0.00714
C11 1 0.693540 0.582783 0.665747 11.00000 0.01736 0.01265 =
0.02334 -0.00301 -0.00201 -0.00544
C12 1 0.835154 0.548082 0.704122 11.00000 0.01701 0.01565 =
0.02135 -0.00677 -0.00084 -0.00388
C13 1 0.960329 0.544329 0.645391 11.00000 0.02415 0.01917 =
0.02482 -0.00473 -0.00159 -0.00800
C14 1 0.945619 0.683096 0.508973 11.00000 0.02490 0.02678 =
0.02275 -0.00667 0.00429 -0.01092
AFIX 23
H14A 2 1.056657 0.668629 0.499637 11.00000 -1.20000
H14B 2 0.907684 0.698863 0.458070 11.00000 -1.20000
AFIX 0
C15 1 0.878985 0.789116 0.541855 11.00000 0.02359 0.02698 =
0.03115 -0.00824 0.00591 -0.00905
AFIX 23
H15A 2 0.767767 0.804771 0.550353 11.00000 -1.20000
H15B 2 0.915857 0.773530 0.593008 11.00000 -1.20000
AFIX 0
C16 1 0.920788 0.893977 0.487941 11.00000 0.02598 0.02252 =
0.03173 -0.00692 -0.00066 -0.00629
AFIX 23
H16A 2 0.859832 0.959650 0.507623 11.00000 -1.20000
H16B 2 0.893515 0.904888 0.435232 11.00000 -1.20000
AFIX 0
C17 1 1.090168 0.888437 0.481617 11.00000 0.03396 0.03170 =
0.03141 -0.00876 -0.00385 -0.01590
AFIX 137
H17A 2 1.107960 0.957402 0.446926 11.00000 -1.50000
H17B 2 1.151516 0.825062 0.460602 11.00000 -1.50000
H17C 2 1.117930 0.879352 0.533331 11.00000 -1.50000
AFIX 0
C18 1 0.977495 0.475685 0.521432 11.00000 0.04102 0.02712 =
0.02412 -0.00982 0.00842 -0.00837
AFIX 23
H18A 2 0.930618 0.495412 0.472587 11.00000 -1.20000
H18B 2 1.086420 0.469421 0.507026 11.00000 -1.20000
AFIX 0
C19 1 0.959537 0.360133 0.569476 11.00000 0.04396 0.02128 =
0.02220 -0.00391 0.00155 -0.00623
AFIX 23
H19A 2 1.022394 0.333217 0.613235 11.00000 -1.20000
H19B 2 0.853081 0.368290 0.591828 11.00000 -1.20000
AFIX 0
C20 1 1.005106 0.272510 0.521077 11.00000 0.10826 0.02866 =
0.03447 -0.01451 0.00949 -0.00752
AFIX 23
H20A 2 1.110969 0.265486 0.497943 11.00000 -1.20000
H20B 2 0.941042 0.298982 0.477843 11.00000 -1.20000
AFIX 0
C21 1 0.990023 0.155210 0.569301 11.00000 0.10183 0.02274 =
0.04672 -0.01152 -0.01919 -0.00406
AFIX 137
H21A 2 1.005335 0.106923 0.534053 11.00000 -1.50000
H21B 2 0.889183 0.162682 0.597863 11.00000 -1.50000
H21C 2 1.066093 0.122482 0.606220 11.00000 -1.50000
AFIX 0
SE1 3 0.482513 0.620593 0.804683 11.00000 0.02261 0.02282 =
0.02319 -0.00770 0.00412 -0.00407
SE2 3 0.693699 0.485778 0.864390 11.00000 0.02793 0.02338 =
0.01691 -0.00378 0.00064 -0.00779
C101 1 0.442184 0.318772 0.131532 11.00000 0.02289 0.03051 =
0.02747 -0.00647 -0.00531 -0.00947
AFIX 43
H101 2 0.493194 0.332087 0.167111 11.00000 -1.20000
AFIX 0
C102 1 0.496400 0.335640 0.051670 11.00000 0.02176 0.03372 =
0.03208 -0.00617 0.00120 -0.01100
AFIX 43
H102 2 0.581265 0.364457 0.033493 11.00000 -1.20000
AFIX 0
C103 1 0.427303 0.310630 -0.001976 11.00000 0.02564 0.03090 =
0.02182 -0.00415 -0.00009 -0.00865
AFIX 43
H103 2 0.468455 0.319128 -0.054888 11.00000 -1.20000
AFIX 0
C104 1 0.294600 0.272360 0.024504 11.00000 0.02355 0.02103 =
0.02117 -0.00550 -0.00161 -0.00342
C105 1 -0.025095 0.214578 0.117888 11.00000 0.01830 0.01581 =
0.02291 -0.00295 -0.00366 -0.00060
C106 1 -0.147331 0.187122 0.171352 11.00000 0.02004 0.01550 =
0.03062 -0.00510 -0.00548 -0.00335
AFIX 43
H106 2 -0.228756 0.175878 0.153297 11.00000 -1.20000
AFIX 0
C107 1 -0.147148 0.176528 0.252283 11.00000 0.01809 0.01852 =
0.02705 -0.00467 0.00458 -0.00416
AFIX 43
H107 2 -0.228648 0.157504 0.287789 11.00000 -1.20000
AFIX 0
C108 1 -0.027684 0.193849 0.280710 11.00000 0.02395 0.01967 =
0.01848 -0.00140 -0.00080 -0.00249
AFIX 43
H108 2 -0.029413 0.187646 0.334583 11.00000 -1.20000
AFIX 0
C109 1 0.234055 0.249457 0.242176 11.00000 0.02236 0.02703 =
0.01874 -0.00654 -0.00381 -0.00775
C110 1 0.310676 0.281726 0.157605 11.00000 0.02062 0.02279 =
0.02056 -0.00513 -0.00417 -0.00328
C111 1 0.235287 0.261746 0.103689 11.00000 0.01708 0.01781 =
0.02369 -0.00373 -0.00286 -0.00527
C112 1 0.097208 0.229298 0.146125 11.00000 0.01726 0.01433 =
0.02196 -0.00216 -0.00349 -0.00197
C113 1 0.095338 0.220803 0.226837 11.00000 0.01665 0.01737 =
0.02117 -0.00218 -0.00267 -0.00252
C114 1 0.185597 0.348368 0.283523 11.00000 0.02549 0.03002 =
0.01923 -0.00506 -0.00350 -0.00670
AFIX 23
H11A 2 0.119639 0.328777 0.331941 11.00000 -1.20000
H11B 2 0.276935 0.356760 0.298450 11.00000 -1.20000
AFIX 0
C115 1 0.100710 0.462780 0.232751 11.00000 0.02768 0.02735 =
0.02057 -0.00492 -0.00440 -0.00683
AFIX 23
H11C 2 0.175733 0.500113 0.199550 11.00000 -1.20000
H11D 2 0.041757 0.449335 0.198065 11.00000 -1.20000
AFIX 0
C116 1 -0.007384 0.541275 0.282429 11.00000 0.02710 0.02933 =
0.02717 -0.00890 -0.00076 -0.01013
AFIX 23
H11E 2 -0.085415 0.505375 0.313589 11.00000 -1.20000
H11F 2 0.050769 0.551228 0.319114 11.00000 -1.20000
AFIX 0
C117 1 -0.086216 0.657346 0.233130 11.00000 0.03403 0.02670 =
0.04098 -0.01371 0.00147 -0.01013
AFIX 137
H11G 2 -0.136971 0.648131 0.193624 11.00000 -1.50000
H11H 2 -0.010823 0.697650 0.207564 11.00000 -1.50000
H11I 2 -0.160645 0.699571 0.267063 11.00000 -1.50000
AFIX 0
C118 1 0.340505 0.143051 0.292834 11.00000 0.02226 0.03180 =
0.02241 -0.00585 -0.00836 -0.00342
AFIX 23
H11J 2 0.430191 0.162680 0.299718 11.00000 -1.20000
H11K 2 0.285997 0.122783 0.345037 11.00000 -1.20000
AFIX 0
C119 1 0.394968 0.038816 0.257670 11.00000 0.03172 0.03013 =
0.03489 -0.00814 -0.01506 -0.00348
AFIX 23
H11L 2 0.306046 0.024849 0.244421 11.00000 -1.20000
H11M 2 0.460974 0.055612 0.208752 11.00000 -1.20000
AFIX 0
C120 1 0.482395 -0.068987 0.312876 11.00000 0.02636 0.02506 =
0.03666 -0.00693 -0.00969 -0.00444
AFIX 23
H12A 2 0.422165 -0.079910 0.364337 11.00000 -1.20000
H12B 2 0.492482 -0.133337 0.291663 11.00000 -1.20000
AFIX 0
C121 1 0.641681 -0.067916 0.324284 11.00000 0.02676 0.03567 =
0.04405 -0.00918 -0.01151 -0.00405
AFIX 137
H12C 2 0.704331 -0.061569 0.274130 11.00000 -1.50000
H12D 2 0.688127 -0.137123 0.360803 11.00000 -1.50000
H12E 2 0.633210 -0.004378 0.345127 11.00000 -1.50000
AFIX 0
SE11 3 0.218589 0.211638 -0.042972 11.00000 0.02298 0.02721 =
0.02019 -0.01022 -0.00315 -0.00231
SE12 3 -0.042292 0.254779 0.005780 11.00000 0.02064 0.02469 =
0.02167 -0.00761 -0.00701 -0.00190
C201 1 0.628855 0.599533 0.055682 11.00000 0.02242 0.02800 =
0.02487 -0.01122 0.00059 -0.00707
AFIX 43
H201 2 0.644856 0.618293 0.000494 11.00000 -1.20000
AFIX 0
C202 1 0.723974 0.503447 0.099716 11.00000 0.02023 0.02008 =
0.03732 -0.01537 0.00251 -0.00360
AFIX 43
H202 2 0.802618 0.456363 0.073422 11.00000 -1.20000
AFIX 0
C203 1 0.704747 0.475480 0.182639 11.00000 0.01915 0.01841 =
0.04135 -0.00833 -0.00636 -0.00274
AFIX 43
H203 2 0.770616 0.411043 0.211190 11.00000 -1.20000
AFIX 0
C204 1 0.585915 0.545083 0.222130 11.00000 0.01946 0.01806 =
0.02092 -0.00131 -0.00269 -0.00639
C205 1 0.272857 0.723244 0.279242 11.00000 0.02255 0.01999 =
0.01705 -0.00048 -0.00367 -0.00838
C206 1 0.145192 0.814728 0.287091 11.00000 0.02170 0.03123 =
0.02198 -0.01106 0.00258 -0.00542
AFIX 43
H206 2 0.090801 0.817167 0.336795 11.00000 -1.20000
AFIX 0
C207 1 0.098699 0.901858 0.221668 11.00000 0.02135 0.02221 =
0.03459 -0.01113 -0.00252 -0.00073
AFIX 43
H207 2 0.014453 0.962956 0.228221 11.00000 -1.20000
AFIX 0
C208 1 0.175358 0.899933 0.146332 11.00000 0.02025 0.01889 =
0.02621 -0.00270 -0.00636 -0.00236
AFIX 43
H208 2 0.142310 0.958368 0.102508 11.00000 -1.20000
AFIX 0
C209 1 0.400092 0.782118 0.062330 11.00000 0.01975 0.02111 =
0.01375 -0.00191 -0.00327 -0.00552
C210 1 0.508840 0.667460 0.095670 11.00000 0.01757 0.02018 =
0.01878 -0.00490 -0.00280 -0.00638
C211 1 0.484844 0.637784 0.178206 11.00000 0.01754 0.01576 =
0.01933 -0.00313 -0.00305 -0.00590
C212 1 0.352192 0.722587 0.204220 11.00000 0.01953 0.02197 =
0.01544 -0.00635 -0.00302 -0.00724
C213 1 0.302889 0.808588 0.137752 11.00000 0.01880 0.01830 =
0.01753 -0.00300 -0.00351 -0.00471
C214 1 0.302733 0.778033 0.001369 11.00000 0.02024 0.02587 =
0.01567 0.00153 -0.00442 -0.00651
AFIX 23
H21D 2 0.227828 0.851321 -0.012374 11.00000 -1.20000
H21E 2 0.369946 0.766496 -0.046562 11.00000 -1.20000
AFIX 0
C215 1 0.217198 0.685960 0.028859 11.00000 0.02946 0.03097 =
0.02218 -0.00392 -0.00645 -0.01245
AFIX 23
H21F 2 0.291433 0.611805 0.038357 11.00000 -1.20000
H21G 2 0.154249 0.693705 0.078558 11.00000 -1.20000
AFIX 0
C216 1 0.115091 0.693763 -0.032462 11.00000 0.02634 0.04018 =
0.02392 -0.00718 -0.00466 -0.01002
AFIX 23
H21H 2 0.036891 0.766113 -0.039227 11.00000 -1.20000
H21I 2 0.177186 0.691651 -0.083084 11.00000 -1.20000
AFIX 0
C217 1 0.037832 0.599771 -0.009790 11.00000 0.05135 0.05453 =
0.05232 -0.00664 -0.01863 -0.03102
AFIX 137
H21J 2 -0.030112 0.611829 -0.048524 11.00000 -1.50000
H21K 2 -0.020163 0.599122 0.041404 11.00000 -1.50000
H21L 2 0.114384 0.528278 -0.007757 11.00000 -1.50000
AFIX 0
C218 1 0.491666 0.870833 0.021754 11.00000 0.02720 0.02569 =
0.01876 0.00310 -0.00536 -0.00853
AFIX 23
H21M 2 0.550448 0.851023 -0.026183 11.00000 -1.20000
H21N 2 0.418557 0.944420 0.005785 11.00000 -1.20000
AFIX 0
C219 1 0.600977 0.882338 0.071336 11.00000 0.02860 0.02998 =
0.02703 -0.00149 -0.00367 -0.01290
AFIX 23
H21O 2 0.674453 0.809191 0.088134 11.00000 -1.20000
H21P 2 0.543226 0.905050 0.118580 11.00000 -1.20000
AFIX 0
C220 1 0.687020 0.969036 0.025539 11.00000 0.03159 0.02930 =
0.03593 -0.00152 -0.00566 -0.01286
AFIX 23
H22A 2 0.732937 0.951770 -0.025062 11.00000 -1.20000
H22B 2 0.614194 1.043712 0.014719 11.00000 -1.20000
AFIX 0
C221 1 0.811802 0.972076 0.069069 11.00000 0.05189 0.05319 =
0.04035 -0.00746 -0.00801 -0.03457
AFIX 137
H22C 2 0.858238 1.031021 0.038549 11.00000 -1.50000
H22D 2 0.888631 0.900188 0.076402 11.00000 -1.50000
H22E 2 0.767819 0.986950 0.119914 11.00000 -1.50000
AFIX 0
SE21 3 0.584622 0.529338 0.333599 11.00000 0.02118 0.03278 =
0.01891 0.00340 -0.00526 -0.00601
SE22 3 0.318949 0.592354 0.366582 11.00000 0.02236 0.03424 =
0.01764 0.00276 -0.00070 -0.00803
C301 1 0.439436 -0.080645 0.642728 11.00000 0.02565 0.01566 =
0.02598 -0.00334 -0.00545 -0.00573
AFIX 43
H301 2 0.427915 -0.147488 0.678717 11.00000 -1.20000
AFIX 0
C302 1 0.428890 -0.063575 0.562557 11.00000 0.02868 0.02270 =
0.02522 -0.00801 -0.00806 -0.00676
AFIX 43
H302 2 0.407657 -0.118871 0.545112 11.00000 -1.20000
AFIX 0
C303 1 0.449402 0.034216 0.508170 11.00000 0.05438 0.03017 =
0.02102 -0.00642 -0.01229 -0.01233
AFIX 43
H303 2 0.443533 0.043415 0.454583 11.00000 -1.20000
AFIX 0
C304 1 0.478591 0.118476 0.532866 11.00000 0.06184 0.02589 =
0.01723 -0.00078 -0.00565 -0.02074
C305 1 0.530770 0.285992 0.628921 11.00000 0.02765 0.01612 =
0.01823 0.00091 -0.00507 -0.00503
C306 1 0.553763 0.338388 0.682219 11.00000 0.02305 0.01620 =
0.03002 -0.00490 -0.00237 -0.00669
AFIX 43
H306 2 0.569282 0.410406 0.664233 11.00000 -1.20000
AFIX 0
C307 1 0.553920 0.284900 0.761863 11.00000 0.01913 0.02353 =
0.02529 -0.01140 -0.00357 -0.00398
AFIX 43
H307 2 0.569219 0.321381 0.797124 11.00000 -1.20000
AFIX 0
C308 1 0.531377 0.176470 0.790388 11.00000 0.01791 0.02293 =
0.01621 -0.00475 -0.00133 -0.00608
AFIX 43
H308 2 0.530980 0.140819 0.844248 11.00000 -1.20000
AFIX 0
C309 1 0.484592 0.006777 0.751548 11.00000 0.02130 0.01909 =
0.01586 -0.00212 -0.00361 -0.00731
C310 1 0.467429 0.003590 0.668289 11.00000 0.01446 0.01864 =
0.01820 -0.00459 -0.00165 -0.00338
C311 1 0.484497 0.104184 0.613308 11.00000 0.01839 0.01547 =
0.01889 -0.00365 -0.00425 -0.00094
C312 1 0.509773 0.178138 0.655682 11.00000 0.01964 0.01631 =
0.01701 -0.00179 -0.00238 -0.00498
C313 1 0.509638 0.123094 0.736950 11.00000 0.01388 0.02162 =
0.01722 -0.00166 -0.00022 -0.00544
C314 1 0.625693 -0.087963 0.785185 11.00000 0.02179 0.02277 =
0.01666 -0.00046 -0.00517 -0.00539
AFIX 23
H31A 2 0.631437 -0.082810 0.838203 11.00000 -1.20000
H31B 2 0.608341 -0.160874 0.790148 11.00000 -1.20000
AFIX 0
C315 1 0.780161 -0.085918 0.736971 11.00000 0.02635 0.02378 =
0.01661 -0.00475 -0.00253 -0.00121
AFIX 23
H31C 2 0.797540 -0.012439 0.729928 11.00000 -1.20000
H31D 2 0.778356 -0.095940 0.684812 11.00000 -1.20000
AFIX 0
C316 1 0.911490 -0.178387 0.776916 11.00000 0.02591 0.03292 =
0.03471 -0.00248 -0.01118 -0.00387
AFIX 23
H31E 2 0.898904 -0.251827 0.778996 11.00000 -1.20000
H31F 2 0.905703 -0.173139 0.831132 11.00000 -1.20000
AFIX 0
C317 1 1.070192 -0.171759 0.734892 11.00000 0.02282 0.06010 =
0.03256 -0.01722 -0.00655 0.00515
AFIX 137
H31G 2 1.082168 -0.187254 0.683701 11.00000 -1.50000
H31H 2 1.147952 -0.226795 0.766084 11.00000 -1.50000
H31I 2 1.080381 -0.097054 0.728432 11.00000 -1.50000
AFIX 0
C318 1 0.340369 -0.005750 0.809229 11.00000 0.02131 0.02265 =
0.01552 -0.00118 -0.00183 -0.00983
AFIX 23
H31J 2 0.325935 -0.079234 0.813068 11.00000 -1.20000
H31K 2 0.358655 -0.005369 0.861452 11.00000 -1.20000
AFIX 0
C319 1 0.191266 0.085615 0.787041 11.00000 0.02057 0.02697 =
0.02197 -0.00383 -0.00407 -0.00718
AFIX 23
H31L 2 0.204772 0.159648 0.782358 11.00000 -1.20000
H31M 2 0.169798 0.084185 0.735701 11.00000 -1.20000
AFIX 0
C320 1 0.055049 0.068882 0.847904 11.00000 0.02134 0.03185 =
0.02604 -0.00940 -0.00006 -0.00916
AFIX 23
H32A 2 0.078663 0.066494 0.899731 11.00000 -1.20000
H32B 2 0.038477 -0.003562 0.850668 11.00000 -1.20000
AFIX 0
C321 1 -0.091616 0.162626 0.828193 11.00000 0.01991 0.05487 =
0.03730 -0.01198 -0.00556 -0.00265
AFIX 137
H32C 2 -0.116474 0.164603 0.777305 11.00000 -1.50000
H32D 2 -0.076766 0.234338 0.826764 11.00000 -1.50000
H32E 2 -0.174335 0.148203 0.868048 11.00000 -1.50000
AFIX 0
PART 1
SE31 3 0.567983 0.231900 0.455423 21.00000 0.04791 0.02880 =
0.01437 -0.00316 0.00069 -0.01738
SE32 3 0.487191 0.375004 0.524596 21.00000 0.05078 0.01861 =
0.01818 0.00167 -0.00761 -0.00808
PART 2
SE1' 3 0.418709 0.275966 0.465827 -21.00000 0.05059 0.02608 =
0.02378 0.00702 -0.02027 -0.01752
SE2' 3 0.586431 0.340543 0.514047 -21.00000 0.04558 0.03033 =
0.01826 0.00382 -0.00804 -0.02346
HKLF 4
REM JWL_002 in P1 #1
REM wR2 = 0.0748, GooF = S = 1.044, Restrained GooF = 1.044 for all data
REM R1 = 0.0292 for 13652 Fo > 4sig(Fo) and 0.0314 for all 14219 data
REM 857 parameters refined using 3 restraints
END
WGHT 0.0443 0.0000
REM Highest difference peak 0.966, deepest hole -0.357, 1-sigma level 0.071
Q1 1 -0.0615 0.2375 0.0655 11.00000 0.05 0.97
Q2 1 0.5065 0.6397 0.7453 11.00000 0.05 0.92
Q3 1 0.2400 0.2358 -0.1014 11.00000 0.05 0.84
Q4 1 0.6040 0.5499 0.2728 11.00000 0.05 0.84
Q5 1 0.3374 0.6183 0.3074 11.00000 0.05 0.84
Q6 1 0.4570 0.5978 0.8639 11.00000 0.05 0.83
Q7 1 0.6753 0.4635 0.9240 11.00000 0.05 0.81
Q8 1 0.1962 0.1923 0.0163 11.00000 0.05 0.78
Q9 1 0.7183 0.5046 0.8070 11.00000 0.05 0.76
Q10 1 0.2933 0.5709 0.4277 11.00000 0.05 0.72
Q11 1 0.5659 0.5140 0.3907 11.00000 0.05 0.71
Q12 1 -0.0246 0.2786 -0.0545 11.00000 0.05 0.70
Q13 1 0.5923 0.2558 0.3916 11.00000 0.05 0.65
Q14 1 0.5053 0.3989 0.4660 11.00000 0.05 0.61
Q15 1 0.5452 0.4631 0.3051 11.00000 0.05 0.58
Q16 1 0.5577 0.3184 0.5736 11.00000 0.05 0.53
Q17 1 0.4726 0.3429 0.5818 11.00000 0.05 0.48
Q18 1 0.5509 0.2125 0.5159 11.00000 0.05 0.43
Q19 1 0.4631 0.0061 0.7151 11.00000 0.05 0.40
Q20 1 0.4385 0.6048 0.3611 11.00000 0.05 0.38
Q21 1 0.4782 0.3192 0.4943 11.00000 0.05 0.37
Q22 1 0.2231 0.2548 -0.0120 11.00000 0.05 0.35
Q23 1 0.6742 0.5331 0.8954 11.00000 0.05 0.34
;
_shelx_res_checksum 98883
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
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
C1 C 0.6208(6) 0.6231(4) 0.5332(3) 0.0243(10) Uani 1 1 d . . . . .
H1 H 0.647196 0.629420 0.478994 0.029 Uiso 1 1 calc R U . . .
C2 C 0.4666(6) 0.6427(4) 0.5660(3) 0.0258(10) Uani 1 1 d . . . . .
H2 H 0.389957 0.660195 0.533072 0.031 Uiso 1 1 calc R U . . .
C3 C 0.4259(6) 0.6366(4) 0.6465(3) 0.0243(10) Uani 1 1 d . . . . .
H3 H 0.322840 0.651699 0.666959 0.029 Uiso 1 1 calc R U . . .
C4 C 0.5406(5) 0.6077(4) 0.6968(3) 0.0205(9) Uani 1 1 d . . . . .
C5 C 0.8572(5) 0.5143(4) 0.7844(3) 0.0213(9) Uani 1 1 d . . . . .
C6 C 1.0065(6) 0.4828(5) 0.8051(3) 0.0270(11) Uani 1 1 d . . . . .
H6 H 1.023043 0.462926 0.858344 0.032 Uiso 1 1 calc R U . . .
C7 C 1.1318(6) 0.4810(5) 0.7462(4) 0.0321(12) Uani 1 1 d . . . . .
H7 H 1.231037 0.460012 0.760627 0.039 Uiso 1 1 calc R U . . .
C8 C 1.1088(6) 0.5105(5) 0.6660(3) 0.0289(11) Uani 1 1 d . . . . .
H8 H 1.192227 0.507304 0.626960 0.035 Uiso 1 1 calc R U . . .
C9 C 0.9069(6) 0.5738(4) 0.5632(3) 0.0222(9) Uani 1 1 d . . . . .
C10 C 0.7335(5) 0.5937(4) 0.5844(3) 0.0195(9) Uani 1 1 d . . . . .
C11 C 0.6935(5) 0.5828(4) 0.6657(3) 0.0178(9) Uani 1 1 d . . . . .
C12 C 0.8352(5) 0.5481(4) 0.7041(3) 0.0178(9) Uani 1 1 d . . . . .
C13 C 0.9603(6) 0.5443(4) 0.6454(3) 0.0225(9) Uani 1 1 d . . . . .
C14 C 0.9456(6) 0.6831(4) 0.5090(3) 0.0247(10) Uani 1 1 d . . . . .
H14A H 1.056657 0.668629 0.499637 0.030 Uiso 1 1 calc R U . . .
H14B H 0.907684 0.698863 0.458070 0.030 Uiso 1 1 calc R U . . .
C15 C 0.8790(6) 0.7891(5) 0.5419(3) 0.0277(11) Uani 1 1 d . . . . .
H15A H 0.767767 0.804771 0.550353 0.033 Uiso 1 1 calc R U . . .
H15B H 0.915857 0.773530 0.593008 0.033 Uiso 1 1 calc R U . . .
C16 C 0.9208(6) 0.8940(5) 0.4879(3) 0.0271(10) Uani 1 1 d . . . . .
H16A H 0.859832 0.959650 0.507623 0.033 Uiso 1 1 calc R U . . .
H16B H 0.893515 0.904888 0.435232 0.033 Uiso 1 1 calc R U . . .
C17 C 1.0902(6) 0.8884(5) 0.4816(3) 0.0304(11) Uani 1 1 d . . . . .
H17A H 1.107960 0.957402 0.446926 0.046 Uiso 1 1 calc R U . . .
H17B H 1.151516 0.825062 0.460602 0.046 Uiso 1 1 calc R U . . .
H17C H 1.117930 0.879352 0.533331 0.046 Uiso 1 1 calc R U . . .
C18 C 0.9775(7) 0.4757(5) 0.5214(3) 0.0318(12) Uani 1 1 d . . . . .
H18A H 0.930618 0.495412 0.472587 0.038 Uiso 1 1 calc R U . . .
H18B H 1.086420 0.469421 0.507026 0.038 Uiso 1 1 calc R U . . .
C19 C 0.9595(7) 0.3601(5) 0.5695(3) 0.0308(11) Uani 1 1 d . . . . .
H19A H 1.022394 0.333217 0.613235 0.037 Uiso 1 1 calc R U . . .
H19B H 0.853081 0.368290 0.591828 0.037 Uiso 1 1 calc R U . . .
C20 C 1.0051(12) 0.2725(6) 0.5211(4) 0.061(2) Uani 1 1 d . . . . .
H20A H 1.110969 0.265486 0.497943 0.073 Uiso 1 1 calc R U . . .
H20B H 0.941042 0.298982 0.477843 0.073 Uiso 1 1 calc R U . . .
C21 C 0.9900(12) 0.1552(6) 0.5693(4) 0.058(2) Uani 1 1 d . . . . .
H21A H 1.005335 0.106923 0.534053 0.087 Uiso 1 1 calc R U . . .
H21B H 0.889183 0.162682 0.597863 0.087 Uiso 1 1 calc R U . . .
H21C H 1.066093 0.122482 0.606220 0.087 Uiso 1 1 calc R U . . .
Se1 Se 0.48251(6) 0.62059(4) 0.80468(3) 0.02384(11) Uani 1 1 d . . . . .
Se2 Se 0.69370(6) 0.48578(4) 0.86439(3) 0.02322(11) Uani 1 1 d . . . . .
C101 C 0.4422(6) 0.3188(5) 0.1315(3) 0.0262(10) Uani 1 1 d . . . . .
H101 H 0.493194 0.332087 0.167111 0.031 Uiso 1 1 calc R U . . .
C102 C 0.4964(6) 0.3356(5) 0.0517(3) 0.0293(11) Uani 1 1 d . . . . .
H102 H 0.581265 0.364457 0.033493 0.035 Uiso 1 1 calc R U . . .
C103 C 0.4273(6) 0.3106(5) -0.0020(3) 0.0267(10) Uani 1 1 d . . . . .
H103 H 0.468455 0.319128 -0.054888 0.032 Uiso 1 1 calc R U . . .
C104 C 0.2946(6) 0.2724(4) 0.0245(3) 0.0226(9) Uani 1 1 d . . . . .
C105 C -0.0251(5) 0.2146(4) 0.1179(3) 0.0202(9) Uani 1 1 d . . . . .
C106 C -0.1473(5) 0.1871(4) 0.1714(3) 0.0221(9) Uani 1 1 d . . . . .
H106 H -0.228756 0.175878 0.153297 0.027 Uiso 1 1 calc R U . . .
C107 C -0.1471(5) 0.1765(4) 0.2523(3) 0.0226(9) Uani 1 1 d . . . . .
H107 H -0.228648 0.157504 0.287789 0.027 Uiso 1 1 calc R U . . .
C108 C -0.0277(6) 0.1938(4) 0.2807(3) 0.0224(10) Uani 1 1 d . . . . .
H108 H -0.029413 0.187646 0.334583 0.027 Uiso 1 1 calc R U . . .
C109 C 0.2341(5) 0.2495(4) 0.2422(3) 0.0220(10) Uani 1 1 d . . . . .
C110 C 0.3107(5) 0.2817(4) 0.1576(3) 0.0217(9) Uani 1 1 d . . . . .
C111 C 0.2353(5) 0.2617(4) 0.1037(3) 0.0196(9) Uani 1 1 d . . . . .
C112 C 0.0972(5) 0.2293(4) 0.1461(3) 0.0187(9) Uani 1 1 d . . . . .
C113 C 0.0953(5) 0.2208(4) 0.2268(3) 0.0194(9) Uani 1 1 d . . . . .
C114 C 0.1856(6) 0.3484(5) 0.2835(3) 0.0252(10) Uani 1 1 d . . . . .
H11A H 0.119639 0.328777 0.331941 0.030 Uiso 1 1 calc R U . . .
H11B H 0.276935 0.356760 0.298450 0.030 Uiso 1 1 calc R U . . .
C115 C 0.1007(6) 0.4628(5) 0.2328(3) 0.0253(10) Uani 1 1 d . . . . .
H11C H 0.175733 0.500113 0.199550 0.030 Uiso 1 1 calc R U . . .
H11D H 0.041757 0.449335 0.198065 0.030 Uiso 1 1 calc R U . . .
C116 C -0.0074(6) 0.5413(5) 0.2824(3) 0.0272(10) Uani 1 1 d . . . . .
H11E H -0.085415 0.505375 0.313589 0.033 Uiso 1 1 calc R U . . .
H11F H 0.050769 0.551228 0.319114 0.033 Uiso 1 1 calc R U . . .
C117 C -0.0862(7) 0.6573(5) 0.2331(4) 0.0330(12) Uani 1 1 d . . . . .
H11G H -0.136971 0.648131 0.193624 0.050 Uiso 1 1 calc R U . . .
H11H H -0.010823 0.697650 0.207564 0.050 Uiso 1 1 calc R U . . .
H11I H -0.160645 0.699571 0.267063 0.050 Uiso 1 1 calc R U . . .
C118 C 0.3405(6) 0.1431(5) 0.2928(3) 0.0258(10) Uani 1 1 d . . . . .
H11J H 0.430191 0.162680 0.299718 0.031 Uiso 1 1 calc R U . . .
H11K H 0.285997 0.122783 0.345037 0.031 Uiso 1 1 calc R U . . .
C119 C 0.3950(6) 0.0388(5) 0.2577(3) 0.0318(12) Uani 1 1 d . . . . .
H11L H 0.306046 0.024849 0.244421 0.038 Uiso 1 1 calc R U . . .
H11M H 0.460974 0.055612 0.208752 0.038 Uiso 1 1 calc R U . . .
C120 C 0.4824(6) -0.0690(5) 0.3129(3) 0.0292(11) Uani 1 1 d . . . . .
H12A H 0.422165 -0.079910 0.364337 0.035 Uiso 1 1 calc R U . . .
H12B H 0.492482 -0.133337 0.291663 0.035 Uiso 1 1 calc R U . . .
C121 C 0.6417(6) -0.0679(5) 0.3243(4) 0.0356(12) Uani 1 1 d . . . . .
H12C H 0.704331 -0.061569 0.274130 0.053 Uiso 1 1 calc R U . . .
H12D H 0.688127 -0.137123 0.360803 0.053 Uiso 1 1 calc R U . . .
H12E H 0.633210 -0.004378 0.345127 0.053 Uiso 1 1 calc R U . . .
Se11 Se 0.21859(5) 0.21164(4) -0.04297(3) 0.02346(11) Uani 1 1 d . . . . .
Se12 Se -0.04229(5) 0.25478(4) 0.00578(3) 0.02228(11) Uani 1 1 d . . . . .
C201 C 0.6289(6) 0.5995(5) 0.0557(3) 0.0245(10) Uani 1 1 d . . . . .
H201 H 0.644856 0.618293 0.000494 0.029 Uiso 1 1 calc R U . . .
C202 C 0.7240(6) 0.5034(4) 0.0997(3) 0.0253(10) Uani 1 1 d . . . . .
H202 H 0.802618 0.456363 0.073422 0.030 Uiso 1 1 calc R U . . .
C203 C 0.7047(6) 0.4755(4) 0.1826(3) 0.0262(10) Uani 1 1 d . . . . .
H203 H 0.770616 0.411043 0.211190 0.031 Uiso 1 1 calc R U . . .
C204 C 0.5859(5) 0.5451(4) 0.2221(3) 0.0199(9) Uani 1 1 d . . . . .
C205 C 0.2729(5) 0.7232(4) 0.2792(3) 0.0199(9) Uani 1 1 d . . . . .
C206 C 0.1452(6) 0.8147(5) 0.2871(3) 0.0251(10) Uani 1 1 d . . . . .
H206 H 0.090801 0.817167 0.336795 0.030 Uiso 1 1 calc R U . . .
C207 C 0.0987(6) 0.9019(5) 0.2217(3) 0.0265(10) Uani 1 1 d . . . . .
H207 H 0.014453 0.962956 0.228221 0.032 Uiso 1 1 calc R U . . .
C208 C 0.1754(5) 0.8999(4) 0.1463(3) 0.0226(9) Uani 1 1 d . . . . .
H208 H 0.142310 0.958368 0.102508 0.027 Uiso 1 1 calc R U . . .
C209 C 0.4001(5) 0.7821(4) 0.0623(2) 0.0185(9) Uani 1 1 d . . . . .
C210 C 0.5088(5) 0.6675(4) 0.0957(3) 0.0184(9) Uani 1 1 d . . . . .
C211 C 0.4848(5) 0.6378(4) 0.1782(3) 0.0173(8) Uani 1 1 d . . . . .
C212 C 0.3522(5) 0.7226(4) 0.2042(3) 0.0181(9) Uani 1 1 d . . . . .
C213 C 0.3029(5) 0.8086(4) 0.1378(3) 0.0184(9) Uani 1 1 d . . . . .
C214 C 0.3027(5) 0.7780(4) 0.0014(3) 0.0216(10) Uani 1 1 d . . . . .
H21D H 0.227828 0.851321 -0.012374 0.026 Uiso 1 1 calc R U . . .
H21E H 0.369946 0.766496 -0.046562 0.026 Uiso 1 1 calc R U . . .
C215 C 0.2172(6) 0.6860(5) 0.0289(3) 0.0266(11) Uani 1 1 d . . . . .
H21F H 0.291433 0.611805 0.038357 0.032 Uiso 1 1 calc R U . . .
H21G H 0.154249 0.693705 0.078558 0.032 Uiso 1 1 calc R U . . .
C216 C 0.1151(6) 0.6938(5) -0.0325(3) 0.0298(11) Uani 1 1 d . . . . .
H21H H 0.036891 0.766113 -0.039227 0.036 Uiso 1 1 calc R U . . .
H21I H 0.177186 0.691651 -0.083084 0.036 Uiso 1 1 calc R U . . .
C217 C 0.0378(9) 0.5998(7) -0.0098(4) 0.0484(17) Uani 1 1 d . . . . .
H21J H -0.030112 0.611829 -0.048524 0.073 Uiso 1 1 calc R U . . .
H21K H -0.020163 0.599122 0.041404 0.073 Uiso 1 1 calc R U . . .
H21L H 0.114384 0.528278 -0.007757 0.073 Uiso 1 1 calc R U . . .
C218 C 0.4917(6) 0.8708(5) 0.0218(3) 0.0250(10) Uani 1 1 d . . . . .
H21M H 0.550448 0.851023 -0.026183 0.030 Uiso 1 1 calc R U . . .
H21N H 0.418557 0.944420 0.005785 0.030 Uiso 1 1 calc R U . . .
C219 C 0.6010(6) 0.8823(5) 0.0713(3) 0.0285(11) Uani 1 1 d . . . . .
H21O H 0.674453 0.809191 0.088134 0.034 Uiso 1 1 calc R U . . .
H21P H 0.543226 0.905050 0.118580 0.034 Uiso 1 1 calc R U . . .
C220 C 0.6870(7) 0.9690(5) 0.0255(3) 0.0323(12) Uani 1 1 d . . . . .
H22A H 0.732937 0.951770 -0.025062 0.039 Uiso 1 1 calc R U . . .
H22B H 0.614194 1.043712 0.014719 0.039 Uiso 1 1 calc R U . . .
C221 C 0.8118(8) 0.9721(6) 0.0691(4) 0.0441(15) Uani 1 1 d . . . . .
H22C H 0.858238 1.031021 0.038549 0.066 Uiso 1 1 calc R U . . .
H22D H 0.888631 0.900188 0.076402 0.066 Uiso 1 1 calc R U . . .
H22E H 0.767819 0.986950 0.119914 0.066 Uiso 1 1 calc R U . . .
Se21 Se 0.58462(6) 0.52934(5) 0.33360(3) 0.02630(13) Uani 1 1 d . . . . .
Se22 Se 0.31895(5) 0.59235(5) 0.36658(3) 0.02685(13) Uani 1 1 d . . . . .
C301 C 0.4394(6) -0.0806(4) 0.6427(3) 0.0224(9) Uani 1 1 d . . . . .
H301 H 0.427915 -0.147488 0.678717 0.027 Uiso 1 1 calc R U . . .
C302 C 0.4289(6) -0.0636(4) 0.5626(3) 0.0244(10) Uani 1 1 d . . . . .
H302 H 0.407657 -0.118871 0.545112 0.029 Uiso 1 1 calc R U . . .
C303 C 0.4494(7) 0.0342(5) 0.5082(3) 0.0338(12) Uani 1 1 d . . . . .
H303 H 0.443533 0.043415 0.454583 0.041 Uiso 1 1 calc R U . . .
C304 C 0.4786(8) 0.1185(5) 0.5329(3) 0.0337(12) Uani 1 1 d . . . . .
C305 C 0.5308(6) 0.2860(4) 0.6289(3) 0.0216(9) Uani 1 1 d . . . . .
C306 C 0.5538(5) 0.3384(4) 0.6822(3) 0.0230(10) Uani 1 1 d . . . . .
H306 H 0.569282 0.410406 0.664233 0.028 Uiso 1 1 calc R U . . .
C307 C 0.5539(5) 0.2849(4) 0.7619(3) 0.0217(9) Uani 1 1 d . . . . .
H307 H 0.569219 0.321381 0.797124 0.026 Uiso 1 1 calc R U . . .
C308 C 0.5314(5) 0.1765(4) 0.7904(3) 0.0190(9) Uani 1 1 d . . . . .
H308 H 0.530980 0.140819 0.844248 0.023 Uiso 1 1 calc R U . . .
C309 C 0.4846(5) 0.0068(4) 0.7515(3) 0.0186(9) Uani 1 1 d . . . . .
C310 C 0.4674(5) 0.0036(4) 0.6683(3) 0.0174(8) Uani 1 1 d . . . . .
C311 C 0.4845(5) 0.1042(4) 0.6133(3) 0.0183(9) Uani 1 1 d . . . . .
C312 C 0.5098(5) 0.1781(4) 0.6557(3) 0.0181(9) Uani 1 1 d . . . . .
C313 C 0.5096(5) 0.1231(4) 0.7370(3) 0.0183(9) Uani 1 1 d . . . . .
C314 C 0.6257(5) -0.0880(4) 0.7852(3) 0.0211(9) Uani 1 1 d . . . . .
H31A H 0.631437 -0.082810 0.838203 0.025 Uiso 1 1 calc R U . . .
H31B H 0.608341 -0.160874 0.790148 0.025 Uiso 1 1 calc R U . . .
C315 C 0.7802(6) -0.0859(5) 0.7370(3) 0.0236(10) Uani 1 1 d . . . . .
H31C H 0.797540 -0.012439 0.729928 0.028 Uiso 1 1 calc R U . . .
H31D H 0.778356 -0.095940 0.684812 0.028 Uiso 1 1 calc R U . . .
C316 C 0.9115(6) -0.1784(5) 0.7769(3) 0.0323(12) Uani 1 1 d . . . . .
H31E H 0.898904 -0.251827 0.778996 0.039 Uiso 1 1 calc R U . . .
H31F H 0.905703 -0.173139 0.831132 0.039 Uiso 1 1 calc R U . . .
C317 C 1.0702(6) -0.1718(6) 0.7349(3) 0.0406(15) Uani 1 1 d . . . . .
H31G H 1.082168 -0.187254 0.683701 0.061 Uiso 1 1 calc R U . . .
H31H H 1.147952 -0.226795 0.766084 0.061 Uiso 1 1 calc R U . . .
H31I H 1.080381 -0.097054 0.728432 0.061 Uiso 1 1 calc R U . . .
C318 C 0.3404(5) -0.0057(4) 0.8092(3) 0.0197(9) Uani 1 1 d . . . . .
H31J H 0.325935 -0.079234 0.813068 0.024 Uiso 1 1 calc R U . . .
H31K H 0.358655 -0.005369 0.861452 0.024 Uiso 1 1 calc R U . . .
C319 C 0.1913(5) 0.0856(5) 0.7870(3) 0.0232(10) Uani 1 1 d . . . . .
H31L H 0.204772 0.159648 0.782358 0.028 Uiso 1 1 calc R U . . .
H31M H 0.169798 0.084185 0.735701 0.028 Uiso 1 1 calc R U . . .
C320 C 0.0550(6) 0.0689(5) 0.8479(3) 0.0258(10) Uani 1 1 d . . . . .
H32A H 0.078663 0.066494 0.899731 0.031 Uiso 1 1 calc R U . . .
H32B H 0.038477 -0.003562 0.850668 0.031 Uiso 1 1 calc R U . . .
C321 C -0.0916(6) 0.1626(6) 0.8282(4) 0.0387(14) Uani 1 1 d . . . . .
H32C H -0.116474 0.164603 0.777305 0.058 Uiso 1 1 calc R U . . .
H32D H -0.076766 0.234338 0.826764 0.058 Uiso 1 1 calc R U . . .
H32E H -0.174335 0.148203 0.868048 0.058 Uiso 1 1 calc R U . . .
Se31 Se 0.56798(11) 0.23190(8) 0.45542(5) 0.0297(3) Uani 0.627(2) 1 d . . P A 1
Se32 Se 0.48719(17) 0.37500(8) 0.52460(5) 0.0303(3) Uani 0.627(2) 1 d . . P A 1
Se1' Se 0.4187(2) 0.27597(13) 0.46583(9) 0.0324(5) Uani 0.373(2) 1 d . . P A 2
Se2' Se 0.5864(3) 0.34054(17) 0.51405(9) 0.0298(5) Uani 0.373(2) 1 d . . P A 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.030(2) 0.023(3) 0.023(2) -0.0050(19) -0.0057(19) -0.010(2)
C2 0.028(2) 0.020(3) 0.033(3) -0.004(2) -0.009(2) -0.009(2)
C3 0.020(2) 0.019(3) 0.034(3) -0.006(2) -0.0039(18) -0.0058(19)
C4 0.023(2) 0.018(2) 0.023(2) -0.0088(18) 0.0027(17) -0.0095(19)
C5 0.022(2) 0.020(2) 0.022(2) -0.0024(18) 0.0000(17) -0.0097(19)
C6 0.029(3) 0.025(3) 0.026(2) 0.002(2) -0.0108(19) -0.009(2)
C7 0.020(2) 0.032(3) 0.043(3) -0.002(2) -0.010(2) -0.009(2)
C8 0.017(2) 0.032(3) 0.035(3) -0.006(2) 0.0030(19) -0.008(2)
C9 0.026(2) 0.021(3) 0.019(2) -0.0057(18) 0.0026(17) -0.008(2)
C10 0.021(2) 0.018(2) 0.021(2) -0.0055(17) -0.0014(17) -0.0071(18)
C11 0.017(2) 0.013(2) 0.023(2) -0.0030(17) -0.0020(16) -0.0054(17)
C12 0.017(2) 0.016(2) 0.021(2) -0.0068(17) -0.0008(16) -0.0039(17)
C13 0.024(2) 0.019(2) 0.025(2) -0.0047(18) -0.0016(18) -0.0080(19)
C14 0.025(2) 0.027(3) 0.023(2) -0.0067(19) 0.0043(18) -0.011(2)
C15 0.024(2) 0.027(3) 0.031(3) -0.008(2) 0.0059(19) -0.009(2)
C16 0.026(2) 0.023(3) 0.032(3) -0.007(2) -0.0007(19) -0.006(2)
C17 0.034(3) 0.032(3) 0.031(3) -0.009(2) -0.004(2) -0.016(2)
C18 0.041(3) 0.027(3) 0.024(2) -0.010(2) 0.008(2) -0.008(2)
C19 0.044(3) 0.021(3) 0.022(2) -0.0039(19) 0.002(2) -0.006(2)
C20 0.108(7) 0.029(4) 0.034(3) -0.015(3) 0.009(4) -0.008(4)
C21 0.102(6) 0.023(3) 0.047(4) -0.012(3) -0.019(4) -0.004(4)
Se1 0.0226(2) 0.0228(3) 0.0232(2) -0.00770(19) 0.00412(17) -0.0041(2)
Se2 0.0279(2) 0.0234(3) 0.0169(2) -0.00378(18) 0.00064(17) -0.0078(2)
C101 0.023(2) 0.031(3) 0.027(2) -0.006(2) -0.0053(19) -0.009(2)
C102 0.022(2) 0.034(3) 0.032(3) -0.006(2) 0.0012(19) -0.011(2)
C103 0.026(2) 0.031(3) 0.022(2) -0.0042(19) -0.0001(18) -0.009(2)
C104 0.024(2) 0.021(3) 0.021(2) -0.0055(18) -0.0016(17) -0.0034(19)
C105 0.018(2) 0.016(2) 0.023(2) -0.0029(17) -0.0037(17) -0.0006(18)
C106 0.020(2) 0.015(2) 0.031(2) -0.0051(19) -0.0055(18) -0.0033(19)
C107 0.018(2) 0.019(2) 0.027(2) -0.0047(18) 0.0046(17) -0.0042(18)
C108 0.024(2) 0.020(2) 0.018(2) -0.0014(18) -0.0008(17) -0.0025(19)
C109 0.022(2) 0.027(3) 0.019(2) -0.0065(18) -0.0038(17) -0.008(2)
C110 0.021(2) 0.023(3) 0.021(2) -0.0051(18) -0.0042(17) -0.0033(19)
C111 0.017(2) 0.018(2) 0.024(2) -0.0037(17) -0.0029(17) -0.0053(18)
C112 0.017(2) 0.014(2) 0.022(2) -0.0022(17) -0.0035(16) -0.0020(17)
C113 0.017(2) 0.017(2) 0.021(2) -0.0022(17) -0.0027(17) -0.0025(18)
C114 0.025(2) 0.030(3) 0.019(2) -0.0051(19) -0.0035(17) -0.007(2)
C115 0.028(2) 0.027(3) 0.021(2) -0.0049(19) -0.0044(18) -0.007(2)
C116 0.027(2) 0.029(3) 0.027(2) -0.009(2) -0.0008(19) -0.010(2)
C117 0.034(3) 0.027(3) 0.041(3) -0.014(2) 0.001(2) -0.010(2)
C118 0.022(2) 0.032(3) 0.022(2) -0.006(2) -0.0084(18) -0.003(2)
C119 0.032(3) 0.030(3) 0.035(3) -0.008(2) -0.015(2) -0.003(2)
C120 0.026(2) 0.025(3) 0.037(3) -0.007(2) -0.010(2) -0.004(2)
C121 0.027(3) 0.036(3) 0.044(3) -0.009(3) -0.012(2) -0.004(2)
Se11 0.0230(2) 0.0272(3) 0.0202(2) -0.01022(19) -0.00315(17) -0.0023(2)
Se12 0.0206(2) 0.0247(3) 0.0217(2) -0.00761(19) -0.00701(17) -0.0019(2)
C201 0.022(2) 0.028(3) 0.025(2) -0.011(2) 0.0006(18) -0.007(2)
C202 0.020(2) 0.020(3) 0.037(3) -0.015(2) 0.0025(19) -0.0036(19)
C203 0.019(2) 0.018(3) 0.041(3) -0.008(2) -0.0064(19) -0.0027(19)
C204 0.019(2) 0.018(2) 0.021(2) -0.0013(17) -0.0027(16) -0.0064(18)
C205 0.023(2) 0.020(2) 0.017(2) -0.0005(17) -0.0037(16) -0.0084(19)
C206 0.022(2) 0.031(3) 0.022(2) -0.011(2) 0.0026(17) -0.005(2)
C207 0.021(2) 0.022(3) 0.035(3) -0.011(2) -0.0025(19) -0.001(2)
C208 0.020(2) 0.019(2) 0.026(2) -0.0027(18) -0.0064(17) -0.0024(19)
C209 0.020(2) 0.021(2) 0.0138(19) -0.0019(17) -0.0033(15) -0.0055(19)
C210 0.018(2) 0.020(2) 0.019(2) -0.0049(17) -0.0028(16) -0.0064(18)
C211 0.018(2) 0.016(2) 0.019(2) -0.0031(17) -0.0031(16) -0.0059(18)
C212 0.020(2) 0.022(2) 0.015(2) -0.0064(17) -0.0030(16) -0.0072(18)
C213 0.019(2) 0.018(2) 0.018(2) -0.0030(17) -0.0035(16) -0.0047(18)
C214 0.020(2) 0.026(3) 0.016(2) 0.0015(17) -0.0044(16) -0.0065(19)
C215 0.029(2) 0.031(3) 0.022(2) -0.004(2) -0.0064(19) -0.012(2)
C216 0.026(2) 0.040(3) 0.024(2) -0.007(2) -0.0047(19) -0.010(2)
C217 0.051(4) 0.055(4) 0.052(4) -0.007(3) -0.019(3) -0.031(3)
C218 0.027(2) 0.026(3) 0.019(2) 0.0031(18) -0.0054(17) -0.009(2)
C219 0.029(3) 0.030(3) 0.027(2) -0.001(2) -0.0037(19) -0.013(2)
C220 0.032(3) 0.029(3) 0.036(3) -0.002(2) -0.006(2) -0.013(2)
C221 0.052(4) 0.053(4) 0.040(3) -0.007(3) -0.008(3) -0.035(3)
Se21 0.0212(2) 0.0328(3) 0.0189(2) 0.0034(2) -0.00526(17) -0.0060(2)
Se22 0.0224(2) 0.0342(3) 0.0176(2) 0.0028(2) -0.00070(18) -0.0080(2)
C301 0.026(2) 0.016(2) 0.026(2) -0.0033(18) -0.0055(18) -0.0057(19)
C302 0.029(2) 0.023(3) 0.025(2) -0.0080(19) -0.0081(18) -0.007(2)
C303 0.054(3) 0.030(3) 0.021(2) -0.006(2) -0.012(2) -0.012(3)
C304 0.062(4) 0.026(3) 0.017(2) -0.001(2) -0.006(2) -0.021(3)
C305 0.028(2) 0.016(2) 0.018(2) 0.0009(17) -0.0051(17) -0.0050(19)
C306 0.023(2) 0.016(2) 0.030(2) -0.0049(19) -0.0024(18) -0.0067(19)
C307 0.019(2) 0.024(3) 0.025(2) -0.0114(19) -0.0036(17) -0.0040(19)
C308 0.018(2) 0.023(3) 0.016(2) -0.0047(17) -0.0013(16) -0.0061(18)
C309 0.021(2) 0.019(2) 0.016(2) -0.0021(17) -0.0036(16) -0.0073(18)
C310 0.0145(19) 0.019(2) 0.018(2) -0.0046(16) -0.0017(15) -0.0034(17)
C311 0.018(2) 0.015(2) 0.019(2) -0.0036(17) -0.0042(16) -0.0009(17)
C312 0.020(2) 0.016(2) 0.017(2) -0.0018(17) -0.0024(16) -0.0050(18)
C313 0.0139(18) 0.022(2) 0.017(2) -0.0017(17) -0.0002(15) -0.0054(17)
C314 0.022(2) 0.023(3) 0.017(2) -0.0005(17) -0.0052(16) -0.0054(19)
C315 0.026(2) 0.024(3) 0.017(2) -0.0047(18) -0.0025(17) -0.001(2)
C316 0.026(3) 0.033(3) 0.035(3) -0.002(2) -0.011(2) -0.004(2)
C317 0.023(3) 0.060(4) 0.033(3) -0.017(3) -0.007(2) 0.005(3)
C318 0.021(2) 0.023(2) 0.016(2) -0.0012(17) -0.0018(16) -0.0098(19)
C319 0.021(2) 0.027(3) 0.022(2) -0.0038(19) -0.0041(17) -0.007(2)
C320 0.021(2) 0.032(3) 0.026(2) -0.009(2) -0.0001(18) -0.009(2)
C321 0.020(2) 0.055(4) 0.037(3) -0.012(3) -0.006(2) -0.003(3)
Se31 0.0479(6) 0.0288(5) 0.0144(4) -0.0032(3) 0.0007(3) -0.0174(4)
Se32 0.0508(8) 0.0186(5) 0.0182(4) 0.0017(3) -0.0076(4) -0.0081(5)
Se1' 0.0506(10) 0.0261(9) 0.0238(7) 0.0070(6) -0.0203(6) -0.0175(7)
Se2' 0.0456(13) 0.0303(10) 0.0183(7) 0.0038(6) -0.0080(7) -0.0235(10)
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'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6 0 -3 0.0521 -5.9967 -0.0005 -3.0084 -0.4107 0.8651 -0.4762
0 8 3 0.0791 0.0005 7.9944 2.9934 0.0617 -0.1409 -1.0028
6 5 5 0.0550 5.9970 4.9970 5.0042 0.4603 -0.9500 -0.1505
5 -3 2 0.0545 4.9970 -2.9976 2.0090 0.3741 -0.6525 0.7731
1 0 -11 0.0148 1.0021 0.0021 -10.9909 -0.9436 -0.4304 0.0761
-1 0 11 0.0148 -1.0021 -0.0021 10.9909 0.9436 0.4304 -0.0761
1 -7 1 0.0570 0.9983 -6.9956 1.0051 0.2894 0.0569 0.9578
-5 -6 -4 0.0825 -4.9978 -5.9964 -4.0025 -0.3226 0.8452 0.3555
-2 1 -10 0.0363 -1.9967 1.0008 -9.9973 -0.9542 0.0374 -0.2868
-2 -2 -11 0.0429 -1.9969 -1.9972 -10.9949 -0.9664 0.0934 0.0893
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
C2 C1 H1 121.0 . . ?
C10 C1 H1 121.0 . . ?
C10 C1 C2 118.0(5) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.4(5) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 Se1 119.2(4) . . ?
C11 C4 C3 119.4(4) . . ?
C11 C4 Se1 121.0(4) . . ?
C6 C5 C12 118.6(4) . . ?
C6 C5 Se2 119.5(4) . . ?
C12 C5 Se2 121.0(3) . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.4(5) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.5(5) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.5 . . ?
C13 C8 C7 119.1(5) . . ?
C13 C8 H8 120.5 . . ?
C10 C9 C13 100.9(4) . . ?
C10 C9 C14 111.0(4) . . ?
C10 C9 C18 112.0(4) . . ?
C13 C9 C14 111.8(4) . . ?
C13 C9 C18 112.0(4) . . ?
C18 C9 C14 109.1(4) . . ?
C1 C10 C9 128.1(4) . . ?
C11 C10 C1 120.8(4) . . ?
C11 C10 C9 111.1(4) . . ?
C4 C11 C10 120.6(4) . . ?
C4 C11 C12 131.0(4) . . ?
C10 C11 C12 108.4(4) . . ?
C5 C12 C11 130.3(4) . . ?
C5 C12 C13 121.0(4) . . ?
C13 C12 C11 108.6(4) . . ?
C8 C13 C9 128.7(5) . . ?
C8 C13 C12 120.4(5) . . ?
C12 C13 C9 110.8(4) . . ?
C9 C14 H14A 108.5 . . ?
C9 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C15 C14 C9 115.1(4) . . ?
C15 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C14 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 C14 113.7(4) . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C15 C16 H16A 108.7 . . ?
C15 C16 H16B 108.7 . . ?
C15 C16 C17 114.1(5) . . ?
H16A C16 H16B 107.6 . . ?
C17 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C9 C18 H18A 108.4 . . ?
C9 C18 H18B 108.4 . . ?
H18A C18 H18B 107.4 . . ?
C19 C18 C9 115.6(4) . . ?
C19 C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
C18 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 C18 113.2(5) . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C19 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
C19 C20 C21 113.6(5) . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C4 Se1 Se2 99.86(15) . . ?
C5 Se2 Se1 100.39(15) . . ?
C102 C101 H101 120.5 . . ?
C102 C101 C110 118.9(5) . . ?
C110 C101 H101 120.5 . . ?
C101 C102 H102 119.2 . . ?
C101 C102 C103 121.7(5) . . ?
C103 C102 H102 119.2 . . ?
C102 C103 H103 120.3 . . ?
C102 C103 C104 119.3(5) . . ?
C104 C103 H103 120.3 . . ?
C103 C104 Se11 120.0(4) . . ?
C111 C104 C103 118.9(4) . . ?
C111 C104 Se11 120.3(4) . . ?
C106 C105 C112 119.4(4) . . ?
C106 C105 Se12 119.3(3) . . ?
C112 C105 Se12 120.6(3) . . ?
C105 C106 H106 120.1 . . ?
C105 C106 C107 119.7(4) . . ?
C107 C106 H106 120.1 . . ?
C106 C107 H107 119.4 . . ?
C108 C107 C106 121.3(4) . . ?
C108 C107 H107 119.4 . . ?
C107 C108 H108 120.6 . . ?
C107 C108 C113 118.8(4) . . ?
C113 C108 H108 120.6 . . ?
C110 C109 C114 112.4(4) . . ?
C110 C109 C118 111.0(4) . . ?
C113 C109 C110 101.0(4) . . ?
C113 C109 C114 111.7(4) . . ?
C113 C109 C118 110.2(4) . . ?
C114 C109 C118 110.2(4) . . ?
C101 C110 C109 129.2(4) . . ?
C101 C110 C111 120.0(4) . . ?
C111 C110 C109 110.6(4) . . ?
C104 C111 C110 121.0(4) . . ?
C104 C111 C112 130.5(4) . . ?
C110 C111 C112 108.5(4) . . ?
C105 C112 C111 130.7(4) . . ?
C105 C112 C113 120.6(4) . . ?
C113 C112 C111 108.5(4) . . ?
C108 C113 C109 128.8(4) . . ?
C112 C113 C108 120.1(4) . . ?
C112 C113 C109 111.0(4) . . ?
C109 C114 H11A 108.7 . . ?
C109 C114 H11B 108.7 . . ?
H11A C114 H11B 107.6 . . ?
C115 C114 C109 114.4(4) . . ?
C115 C114 H11A 108.7 . . ?
C115 C114 H11B 108.7 . . ?
C114 C115 H11C 109.0 . . ?
C114 C115 H11D 109.0 . . ?
H11C C115 H11D 107.8 . . ?
C116 C115 C114 112.8(4) . . ?
C116 C115 H11C 109.0 . . ?
C116 C115 H11D 109.0 . . ?
C115 C116 H11E 108.9 . . ?
C115 C116 H11F 108.9 . . ?
H11E C116 H11F 107.7 . . ?
C117 C116 C115 113.5(4) . . ?
C117 C116 H11E 108.9 . . ?
C117 C116 H11F 108.9 . . ?
C116 C117 H11G 109.5 . . ?
C116 C117 H11H 109.5 . . ?
C116 C117 H11I 109.5 . . ?
H11G C117 H11H 109.5 . . ?
H11G C117 H11I 109.5 . . ?
H11H C117 H11I 109.5 . . ?
C109 C118 H11J 108.6 . . ?
C109 C118 H11K 108.6 . . ?
H11J C118 H11K 107.6 . . ?
C119 C118 C109 114.8(4) . . ?
C119 C118 H11J 108.6 . . ?
C119 C118 H11K 108.6 . . ?
C118 C119 H11L 108.7 . . ?
C118 C119 H11M 108.7 . . ?
H11L C119 H11M 107.6 . . ?
C120 C119 C118 114.0(4) . . ?
C120 C119 H11L 108.7 . . ?
C120 C119 H11M 108.7 . . ?
C119 C120 H12A 108.7 . . ?
C119 C120 H12B 108.7 . . ?
H12A C120 H12B 107.6 . . ?
C121 C120 C119 114.2(5) . . ?
C121 C120 H12A 108.7 . . ?
C121 C120 H12B 108.7 . . ?
C120 C121 H12C 109.5 . . ?
C120 C121 H12D 109.5 . . ?
C120 C121 H12E 109.5 . . ?
H12C C121 H12D 109.5 . . ?
H12C C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
C104 Se11 Se12 99.23(14) . . ?
C105 Se12 Se11 99.99(14) . . ?
C202 C201 H201 120.7 . . ?
C202 C201 C210 118.6(4) . . ?
C210 C201 H201 120.7 . . ?
C201 C202 H202 119.2 . . ?
C201 C202 C203 121.6(5) . . ?
C203 C202 H202 119.2 . . ?
C202 C203 H203 120.4 . . ?
C204 C203 C202 119.3(5) . . ?
C204 C203 H203 120.4 . . ?
C203 C204 Se21 119.9(4) . . ?
C211 C204 C203 119.2(4) . . ?
C211 C204 Se21 119.9(4) . . ?
C206 C205 Se22 120.3(3) . . ?
C212 C205 C206 118.3(4) . . ?
C212 C205 Se22 120.8(4) . . ?
C205 C206 H206 119.7 . . ?
C207 C206 C205 120.6(4) . . ?
C207 C206 H206 119.7 . . ?
C206 C207 H207 119.4 . . ?
C206 C207 C208 121.3(5) . . ?
C208 C207 H207 119.4 . . ?
C207 C208 H208 120.7 . . ?
C207 C208 C213 118.6(4) . . ?
C213 C208 H208 120.7 . . ?
C210 C209 C213 101.1(3) . . ?
C210 C209 C214 113.0(4) . . ?
C210 C209 C218 110.4(4) . . ?
C213 C209 C214 112.5(4) . . ?
C213 C209 C218 111.3(4) . . ?
C214 C209 C218 108.4(4) . . ?
C201 C210 C209 128.8(4) . . ?
C201 C210 C211 120.2(4) . . ?
C211 C210 C209 110.7(4) . . ?
C204 C211 C210 120.8(4) . . ?
C204 C211 C212 130.3(4) . . ?
C210 C211 C212 108.7(4) . . ?
C205 C212 C211 130.2(4) . . ?
C205 C212 C213 121.3(4) . . ?
C213 C212 C211 108.4(4) . . ?
C208 C213 C209 129.2(4) . . ?
C212 C213 C208 119.9(4) . . ?
C212 C213 C209 110.8(4) . . ?
C209 C214 H21D 108.4 . . ?
C209 C214 H21E 108.4 . . ?
H21D C214 H21E 107.5 . . ?
C215 C214 C209 115.4(4) . . ?
C215 C214 H21D 108.4 . . ?
C215 C214 H21E 108.4 . . ?
C214 C215 H21F 109.3 . . ?
C214 C215 H21G 109.3 . . ?
H21F C215 H21G 107.9 . . ?
C216 C215 C214 111.8(4) . . ?
C216 C215 H21F 109.3 . . ?
C216 C215 H21G 109.3 . . ?
C215 C216 H21H 109.0 . . ?
C215 C216 H21I 109.0 . . ?
H21H C216 H21I 107.8 . . ?
C217 C216 C215 113.1(5) . . ?
C217 C216 H21H 109.0 . . ?
C217 C216 H21I 109.0 . . ?
C216 C217 H21J 109.5 . . ?
C216 C217 H21K 109.5 . . ?
C216 C217 H21L 109.5 . . ?
H21J C217 H21K 109.5 . . ?
H21J C217 H21L 109.5 . . ?
H21K C217 H21L 109.5 . . ?
C209 C218 H21M 108.3 . . ?
C209 C218 H21N 108.3 . . ?
H21M C218 H21N 107.4 . . ?
C219 C218 C209 116.1(4) . . ?
C219 C218 H21M 108.3 . . ?
C219 C218 H21N 108.3 . . ?
C218 C219 H21O 109.3 . . ?
C218 C219 H21P 109.3 . . ?
C218 C219 C220 111.8(4) . . ?
H21O C219 H21P 107.9 . . ?
C220 C219 H21O 109.3 . . ?
C220 C219 H21P 109.3 . . ?
C219 C220 H22A 108.9 . . ?
C219 C220 H22B 108.9 . . ?
H22A C220 H22B 107.7 . . ?
C221 C220 C219 113.3(5) . . ?
C221 C220 H22A 108.9 . . ?
C221 C220 H22B 108.9 . . ?
C220 C221 H22C 109.5 . . ?
C220 C221 H22D 109.5 . . ?
C220 C221 H22E 109.5 . . ?
H22C C221 H22D 109.5 . . ?
H22C C221 H22E 109.5 . . ?
H22D C221 H22E 109.5 . . ?
C204 Se21 Se22 98.81(14) . . ?
C205 Se22 Se21 98.78(14) . . ?
C302 C301 H301 120.5 . . ?
C310 C301 H301 120.5 . . ?
C310 C301 C302 118.9(5) . . ?
C301 C302 H302 119.4 . . ?
C303 C302 C301 121.1(5) . . ?
C303 C302 H302 119.4 . . ?
C302 C303 H303 119.8 . . ?
C302 C303 C304 120.5(5) . . ?
C304 C303 H303 119.8 . . ?
C303 C304 C311 119.0(5) . . ?
C303 C304 Se31 119.6(4) . . ?
C303 C304 Se1' 117.5(4) . . ?
C311 C304 Se31 119.1(4) . . ?
C311 C304 Se1' 117.9(4) . . ?
C306 C305 C312 119.6(4) . . ?
C306 C305 Se32 118.5(4) . . ?
C306 C305 Se2' 120.4(4) . . ?
C312 C305 Se32 120.6(4) . . ?
C312 C305 Se2' 117.6(4) . . ?
C305 C306 H306 119.7 . . ?
C307 C306 C305 120.5(5) . . ?
C307 C306 H306 119.7 . . ?
C306 C307 H307 119.6 . . ?
C306 C307 C308 120.9(4) . . ?
C308 C307 H307 119.6 . . ?
C307 C308 H308 120.6 . . ?
C313 C308 C307 118.8(4) . . ?
C313 C308 H308 120.6 . . ?
C310 C309 C314 111.3(4) . . ?
C310 C309 C318 111.9(4) . . ?
C313 C309 C310 101.8(4) . . ?
C313 C309 C314 110.8(4) . . ?
C313 C309 C318 112.1(4) . . ?
C318 C309 C314 108.8(4) . . ?
C301 C310 C309 129.7(4) . . ?
C301 C310 C311 120.0(4) . . ?
C311 C310 C309 110.3(4) . . ?
C304 C311 C310 120.4(4) . . ?
C304 C311 C312 130.9(4) . . ?
C310 C311 C312 108.7(4) . . ?
C305 C312 C311 131.1(4) . . ?
C305 C312 C313 120.1(4) . . ?
C313 C312 C311 108.8(4) . . ?
C308 C313 C309 129.6(4) . . ?
C308 C313 C312 120.1(4) . . ?
C312 C313 C309 110.4(4) . . ?
C309 C314 H31A 108.3 . . ?
C309 C314 H31B 108.3 . . ?
H31A C314 H31B 107.4 . . ?
C315 C314 C309 116.0(4) . . ?
C315 C314 H31A 108.3 . . ?
C315 C314 H31B 108.3 . . ?
C314 C315 H31C 109.2 . . ?
C314 C315 H31D 109.2 . . ?
C314 C315 C316 111.9(4) . . ?
H31C C315 H31D 107.9 . . ?
C316 C315 H31C 109.2 . . ?
C316 C315 H31D 109.2 . . ?
C315 C316 H31E 108.8 . . ?
C315 C316 H31F 108.8 . . ?
C315 C316 C317 113.6(5) . . ?
H31E C316 H31F 107.7 . . ?
C317 C316 H31E 108.8 . . ?
C317 C316 H31F 108.8 . . ?
C316 C317 H31G 109.5 . . ?
C316 C317 H31H 109.5 . . ?
C316 C317 H31I 109.5 . . ?
H31G C317 H31H 109.5 . . ?
H31G C317 H31I 109.5 . . ?
H31H C317 H31I 109.5 . . ?
C309 C318 H31J 108.4 . . ?
C309 C318 H31K 108.4 . . ?
H31J C318 H31K 107.4 . . ?
C319 C318 C309 115.6(4) . . ?
C319 C318 H31J 108.4 . . ?
C319 C318 H31K 108.4 . . ?
C318 C319 H31L 109.1 . . ?
C318 C319 H31M 109.1 . . ?
H31L C319 H31M 107.9 . . ?
C320 C319 C318 112.3(4) . . ?
C320 C319 H31L 109.1 . . ?
C320 C319 H31M 109.1 . . ?
C319 C320 H32A 109.1 . . ?
C319 C320 H32B 109.1 . . ?
C319 C320 C321 112.5(5) . . ?
H32A C320 H32B 107.8 . . ?
C321 C320 H32A 109.1 . . ?
C321 C320 H32B 109.1 . . ?
C320 C321 H32C 109.5 . . ?
C320 C321 H32D 109.5 . . ?
C320 C321 H32E 109.5 . . ?
H32C C321 H32D 109.5 . . ?
H32C C321 H32E 109.5 . . ?
H32D C321 H32E 109.5 . . ?
C304 Se31 Se32 98.34(18) . . ?
C305 Se32 Se31 99.93(16) . . ?
C304 Se1' Se2' 95.03(18) . . ?
C305 Se2' Se1' 98.88(16) . . ?
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
C1 H1 0.9300 . ?
C1 C2 1.401(8) . ?
C1 C10 1.395(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.398(7) . ?
C4 C11 1.383(6) . ?
C4 Se1 1.922(5) . ?
C5 C6 1.392(7) . ?
C5 C12 1.394(7) . ?
C5 Se2 1.908(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.400(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.398(8) . ?
C8 H8 0.9300 . ?
C8 C13 1.382(7) . ?
C9 C10 1.525(6) . ?
C9 C13 1.526(7) . ?
C9 C14 1.552(7) . ?
C9 C18 1.544(7) . ?
C10 C11 1.393(6) . ?
C11 C12 1.466(6) . ?
C12 C13 1.398(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.533(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.517(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.521(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.519(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.511(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.531(10) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
Se1 Se2 2.3436(7) . ?
C101 H101 0.9300 . ?
C101 C102 1.385(8) . ?
C101 C110 1.386(7) . ?
C102 H102 0.9300 . ?
C102 C103 1.389(7) . ?
C103 H103 0.9300 . ?
C103 C104 1.405(7) . ?
C104 C111 1.388(7) . ?
C104 Se11 1.921(5) . ?
C105 C106 1.392(7) . ?
C105 C112 1.394(7) . ?
C105 Se12 1.923(5) . ?
C106 H106 0.9300 . ?
C106 C107 1.398(7) . ?
C107 H107 0.9300 . ?
C107 C108 1.388(7) . ?
C108 H108 0.9300 . ?
C108 C113 1.399(6) . ?
C109 C110 1.528(6) . ?
C109 C113 1.520(6) . ?
C109 C114 1.545(7) . ?
C109 C118 1.552(7) . ?
C110 C111 1.396(7) . ?
C111 C112 1.463(6) . ?
C112 C113 1.396(6) . ?
C114 H11A 0.9700 . ?
C114 H11B 0.9700 . ?
C114 C115 1.533(7) . ?
C115 H11C 0.9700 . ?
C115 H11D 0.9700 . ?
C115 C116 1.524(7) . ?
C116 H11E 0.9700 . ?
C116 H11F 0.9700 . ?
C116 C117 1.520(8) . ?
C117 H11G 0.9600 . ?
C117 H11H 0.9600 . ?
C117 H11I 0.9600 . ?
C118 H11J 0.9700 . ?
C118 H11K 0.9700 . ?
C118 C119 1.534(8) . ?
C119 H11L 0.9700 . ?
C119 H11M 0.9700 . ?
C119 C120 1.526(7) . ?
C120 H12A 0.9700 . ?
C120 H12B 0.9700 . ?
C120 C121 1.520(7) . ?
C121 H12C 0.9600 . ?
C121 H12D 0.9600 . ?
C121 H12E 0.9600 . ?
Se11 Se12 2.3407(7) . ?
C201 H201 0.9300 . ?
C201 C202 1.384(8) . ?
C201 C210 1.391(7) . ?
C202 H202 0.9300 . ?
C202 C203 1.396(8) . ?
C203 H203 0.9300 . ?
C203 C204 1.392(7) . ?
C204 C211 1.388(7) . ?
C204 Se21 1.920(5) . ?
C205 C206 1.393(7) . ?
C205 C212 1.390(6) . ?
C205 Se22 1.919(5) . ?
C206 H206 0.9300 . ?
C206 C207 1.382(7) . ?
C207 H207 0.9300 . ?
C207 C208 1.389(7) . ?
C208 H208 0.9300 . ?
C208 C213 1.394(7) . ?
C209 C210 1.519(7) . ?
C209 C213 1.522(6) . ?
C209 C214 1.544(6) . ?
C209 C218 1.552(6) . ?
C210 C211 1.391(6) . ?
C211 C212 1.458(7) . ?
C212 C213 1.394(6) . ?
C214 H21D 0.9700 . ?
C214 H21E 0.9700 . ?
C214 C215 1.531(7) . ?
C215 H21F 0.9700 . ?
C215 H21G 0.9700 . ?
C215 C216 1.525(7) . ?
C216 H21H 0.9700 . ?
C216 H21I 0.9700 . ?
C216 C217 1.502(8) . ?
C217 H21J 0.9600 . ?
C217 H21K 0.9600 . ?
C217 H21L 0.9600 . ?
C218 H21M 0.9700 . ?
C218 H21N 0.9700 . ?
C218 C219 1.514(7) . ?
C219 H21O 0.9700 . ?
C219 H21P 0.9700 . ?
C219 C220 1.517(7) . ?
C220 H22A 0.9700 . ?
C220 H22B 0.9700 . ?
C220 C221 1.511(8) . ?
C221 H22C 0.9600 . ?
C221 H22D 0.9600 . ?
C221 H22E 0.9600 . ?
Se21 Se22 2.3386(7) . ?
C301 H301 0.9300 . ?
C301 C302 1.388(7) . ?
C301 C310 1.386(7) . ?
C302 H302 0.9300 . ?
C302 C303 1.382(8) . ?
C303 H303 0.9300 . ?
C303 C304 1.383(8) . ?
C304 C311 1.390(7) . ?
C304 Se31 1.958(5) . ?
C304 Se1' 1.986(6) . ?
C305 C306 1.379(7) . ?
C305 C312 1.385(7) . ?
C305 Se32 1.909(5) . ?
C305 Se2' 1.973(5) . ?
C306 H306 0.9300 . ?
C306 C307 1.377(7) . ?
C307 H307 0.9300 . ?
C307 C308 1.398(7) . ?
C308 H308 0.9300 . ?
C308 C313 1.386(7) . ?
C309 C310 1.522(6) . ?
C309 C313 1.516(7) . ?
C309 C314 1.549(6) . ?
C309 C318 1.535(6) . ?
C310 C311 1.405(6) . ?
C311 C312 1.454(6) . ?
C312 C313 1.407(6) . ?
C314 H31A 0.9700 . ?
C314 H31B 0.9700 . ?
C314 C315 1.518(6) . ?
C315 H31C 0.9700 . ?
C315 H31D 0.9700 . ?
C315 C316 1.518(7) . ?
C316 H31E 0.9700 . ?
C316 H31F 0.9700 . ?
C316 C317 1.525(8) . ?
C317 H31G 0.9600 . ?
C317 H31H 0.9600 . ?
C317 H31I 0.9600 . ?
C318 H31J 0.9700 . ?
C318 H31K 0.9700 . ?
C318 C319 1.529(7) . ?
C319 H31L 0.9700 . ?
C319 H31M 0.9700 . ?
C319 C320 1.518(6) . ?
C320 H32A 0.9700 . ?
C320 H32B 0.9700 . ?
C320 C321 1.518(8) . ?
C321 H32C 0.9600 . ?
C321 H32D 0.9600 . ?
C321 H32E 0.9600 . ?
Se31 Se32 2.3419(14) . ?
Se1' Se2' 2.338(2) . ?
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
C1 C2 C3 C4 -1.5(8) . . . . ?
C1 C10 C11 C4 -4.0(7) . . . . ?
C1 C10 C11 C12 178.3(4) . . . . ?
C2 C1 C10 C9 -176.8(5) . . . . ?
C2 C1 C10 C11 0.9(7) . . . . ?
C2 C3 C4 C11 -1.6(7) . . . . ?
C2 C3 C4 Se1 171.2(4) . . . . ?
C3 C4 C11 C10 4.4(7) . . . . ?
C3 C4 C11 C12 -178.5(5) . . . . ?
C4 C11 C12 C5 10.6(9) . . . . ?
C4 C11 C12 C13 -174.1(5) . . . . ?
C5 C6 C7 C8 -0.1(9) . . . . ?
C5 C12 C13 C8 -2.2(8) . . . . ?
C5 C12 C13 C9 174.2(4) . . . . ?
C6 C5 C12 C11 178.6(5) . . . . ?
C6 C5 C12 C13 3.7(7) . . . . ?
C6 C7 C8 C13 1.7(9) . . . . ?
C7 C8 C13 C9 -176.2(5) . . . . ?
C7 C8 C13 C12 -0.5(8) . . . . ?
C9 C10 C11 C4 174.0(4) . . . . ?
C9 C10 C11 C12 -3.7(5) . . . . ?
C9 C14 C15 C16 179.2(4) . . . . ?
C9 C18 C19 C20 169.8(6) . . . . ?
C10 C1 C2 C3 1.9(8) . . . . ?
C10 C9 C13 C8 175.5(5) . . . . ?
C10 C9 C13 C12 -0.5(5) . . . . ?
C10 C9 C14 C15 54.6(6) . . . . ?
C10 C9 C18 C19 -61.0(6) . . . . ?
C10 C11 C12 C5 -172.0(5) . . . . ?
C10 C11 C12 C13 3.3(5) . . . . ?
C11 C12 C13 C8 -178.0(5) . . . . ?
C11 C12 C13 C9 -1.7(6) . . . . ?
C12 C5 C6 C7 -2.6(8) . . . . ?
C13 C9 C10 C1 -179.6(5) . . . . ?
C13 C9 C10 C11 2.6(5) . . . . ?
C13 C9 C14 C15 -57.2(6) . . . . ?
C13 C9 C18 C19 51.6(6) . . . . ?
C14 C9 C10 C1 61.9(6) . . . . ?
C14 C9 C10 C11 -116.0(4) . . . . ?
C14 C9 C13 C8 -66.5(7) . . . . ?
C14 C9 C13 C12 117.5(5) . . . . ?
C14 C9 C18 C19 175.8(5) . . . . ?
C14 C15 C16 C17 -68.9(6) . . . . ?
C18 C9 C10 C1 -60.3(7) . . . . ?
C18 C9 C10 C11 121.9(5) . . . . ?
C18 C9 C13 C8 56.3(7) . . . . ?
C18 C9 C13 C12 -119.7(5) . . . . ?
C18 C9 C14 C15 178.4(5) . . . . ?
C18 C19 C20 C21 179.0(7) . . . . ?
Se1 C4 C11 C10 -168.3(4) . . . . ?
Se1 C4 C11 C12 8.8(7) . . . . ?
Se2 C5 C6 C7 166.8(4) . . . . ?
Se2 C5 C12 C11 9.4(7) . . . . ?
Se2 C5 C12 C13 -165.5(4) . . . . ?
C101 C102 C103 C104 3.1(9) . . . . ?
C101 C110 C111 C104 3.6(8) . . . . ?
C101 C110 C111 C112 -177.2(5) . . . . ?
C102 C101 C110 C109 175.5(5) . . . . ?
C102 C101 C110 C111 0.2(8) . . . . ?
C102 C103 C104 C111 0.7(8) . . . . ?
C102 C103 C104 Se11 -168.8(4) . . . . ?
C103 C104 C111 C110 -4.0(8) . . . . ?
C103 C104 C111 C112 177.0(5) . . . . ?
C104 C111 C112 C105 -9.8(9) . . . . ?
C104 C111 C112 C113 174.5(5) . . . . ?
C105 C106 C107 C108 0.6(8) . . . . ?
C105 C112 C113 C108 2.0(7) . . . . ?
C105 C112 C113 C109 -175.4(4) . . . . ?
C106 C105 C112 C111 -177.6(5) . . . . ?
C106 C105 C112 C113 -2.3(7) . . . . ?
C106 C107 C108 C113 -0.9(8) . . . . ?
C107 C108 C113 C109 176.5(5) . . . . ?
C107 C108 C113 C112 -0.4(7) . . . . ?
C109 C110 C111 C104 -172.6(5) . . . . ?
C109 C110 C111 C112 6.7(6) . . . . ?
C109 C114 C115 C116 153.2(4) . . . . ?
C109 C118 C119 C120 -172.7(4) . . . . ?
C110 C101 C102 C103 -3.5(9) . . . . ?
C110 C109 C113 C108 -174.2(5) . . . . ?
C110 C109 C113 C112 2.9(5) . . . . ?
C110 C109 C114 C115 46.8(6) . . . . ?
C110 C109 C118 C119 -55.3(6) . . . . ?
C110 C111 C112 C105 171.0(5) . . . . ?
C110 C111 C112 C113 -4.7(6) . . . . ?
C111 C112 C113 C108 178.2(4) . . . . ?
C111 C112 C113 C109 0.8(6) . . . . ?
C112 C105 C106 C107 1.1(7) . . . . ?
C113 C109 C110 C101 178.5(5) . . . . ?
C113 C109 C110 C111 -5.8(5) . . . . ?
C113 C109 C114 C115 -66.0(5) . . . . ?
C113 C109 C118 C119 55.8(6) . . . . ?
C114 C109 C110 C101 59.3(7) . . . . ?
C114 C109 C110 C111 -125.0(5) . . . . ?
C114 C109 C113 C108 -54.5(7) . . . . ?
C114 C109 C113 C112 122.6(4) . . . . ?
C114 C109 C118 C119 179.5(4) . . . . ?
C114 C115 C116 C117 177.0(4) . . . . ?
C118 C109 C110 C101 -64.7(7) . . . . ?
C118 C109 C110 C111 111.1(5) . . . . ?
C118 C109 C113 C108 68.4(7) . . . . ?
C118 C109 C113 C112 -114.5(4) . . . . ?
C118 C109 C114 C115 171.1(4) . . . . ?
C118 C119 C120 C121 -70.9(7) . . . . ?
Se11 C104 C111 C110 165.5(4) . . . . ?
Se11 C104 C111 C112 -13.6(7) . . . . ?
Se12 C105 C106 C107 -169.3(4) . . . . ?
Se12 C105 C112 C111 -7.4(7) . . . . ?
Se12 C105 C112 C113 167.9(4) . . . . ?
C201 C202 C203 C204 0.8(7) . . . . ?
C201 C210 C211 C204 4.6(7) . . . . ?
C201 C210 C211 C212 -179.7(4) . . . . ?
C202 C201 C210 C209 173.0(5) . . . . ?
C202 C201 C210 C211 -0.8(7) . . . . ?
C202 C203 C204 C211 3.0(7) . . . . ?
C202 C203 C204 Se21 -165.8(4) . . . . ?
C203 C204 C211 C210 -5.7(7) . . . . ?
C203 C204 C211 C212 179.6(4) . . . . ?
C204 C211 C212 C205 -13.4(8) . . . . ?
C204 C211 C212 C213 170.6(5) . . . . ?
C205 C206 C207 C208 1.3(8) . . . . ?
C205 C212 C213 C208 2.7(7) . . . . ?
C205 C212 C213 C209 -174.6(4) . . . . ?
C206 C205 C212 C211 -177.9(5) . . . . ?
C206 C205 C212 C213 -2.4(7) . . . . ?
C206 C207 C208 C213 -1.0(8) . . . . ?
C207 C208 C213 C209 175.7(5) . . . . ?
C207 C208 C213 C212 -0.9(7) . . . . ?
C209 C210 C211 C204 -170.2(4) . . . . ?
C209 C210 C211 C212 5.5(5) . . . . ?
C209 C214 C215 C216 175.8(4) . . . . ?
C209 C218 C219 C220 178.7(5) . . . . ?
C210 C201 C202 C203 -1.9(7) . . . . ?
C210 C209 C213 C208 -175.6(5) . . . . ?
C210 C209 C213 C212 1.3(5) . . . . ?
C210 C209 C214 C215 51.3(6) . . . . ?
C210 C209 C218 C219 -52.6(6) . . . . ?
C210 C211 C212 C205 171.4(5) . . . . ?
C210 C211 C212 C213 -4.6(5) . . . . ?
C211 C212 C213 C208 179.1(4) . . . . ?
C211 C212 C213 C209 1.8(5) . . . . ?
C212 C205 C206 C207 0.4(7) . . . . ?
C213 C209 C210 C201 -178.4(5) . . . . ?
C213 C209 C210 C211 -4.2(5) . . . . ?
C213 C209 C214 C215 -62.4(6) . . . . ?
C213 C209 C218 C219 58.8(6) . . . . ?
C214 C209 C210 C201 61.1(6) . . . . ?
C214 C209 C210 C211 -124.6(4) . . . . ?
C214 C209 C213 C208 -54.8(7) . . . . ?
C214 C209 C213 C212 122.1(4) . . . . ?
C214 C209 C218 C219 -176.9(5) . . . . ?
C214 C215 C216 C217 176.1(5) . . . . ?
C218 C209 C210 C201 -60.5(6) . . . . ?
C218 C209 C210 C211 113.7(4) . . . . ?
C218 C209 C213 C208 67.2(6) . . . . ?
C218 C209 C213 C212 -115.9(4) . . . . ?
C218 C209 C214 C215 174.0(4) . . . . ?
C218 C219 C220 C221 -172.5(5) . . . . ?
Se21 C204 C211 C210 163.1(3) . . . . ?
Se21 C204 C211 C212 -11.6(7) . . . . ?
Se22 C205 C206 C207 -170.8(4) . . . . ?
Se22 C205 C212 C211 -6.8(7) . . . . ?
Se22 C205 C212 C213 168.8(3) . . . . ?
C301 C302 C303 C304 -1.1(9) . . . . ?
C301 C310 C311 C304 -2.1(7) . . . . ?
C301 C310 C311 C312 179.0(4) . . . . ?
C302 C301 C310 C309 -179.8(5) . . . . ?
C302 C301 C310 C311 0.0(7) . . . . ?
C302 C303 C304 C311 -1.0(9) . . . . ?
C302 C303 C304 Se31 161.4(5) . . . . ?
C302 C303 C304 Se1' -154.2(5) . . . . ?
C303 C304 C311 C310 2.6(8) . . . . ?
C303 C304 C311 C312 -178.8(5) . . . . ?
C304 C311 C312 C305 2.2(9) . . . . ?
C304 C311 C312 C313 -178.3(5) . . . . ?
C305 C306 C307 C308 0.2(7) . . . . ?
C305 C312 C313 C308 -0.4(7) . . . . ?
C305 C312 C313 C309 179.9(4) . . . . ?
C306 C305 C312 C311 -179.6(5) . . . . ?
C306 C305 C312 C313 0.9(7) . . . . ?
C306 C307 C308 C313 0.4(7) . . . . ?
C307 C308 C313 C309 179.3(4) . . . . ?
C307 C308 C313 C312 -0.3(7) . . . . ?
C309 C310 C311 C304 177.7(5) . . . . ?
C309 C310 C311 C312 -1.2(5) . . . . ?
C309 C314 C315 C316 177.2(4) . . . . ?
C309 C318 C319 C320 -178.6(4) . . . . ?
C310 C301 C302 C303 1.5(8) . . . . ?
C310 C309 C313 C308 179.3(4) . . . . ?
C310 C309 C313 C312 -1.0(5) . . . . ?
C310 C309 C314 C315 58.4(5) . . . . ?
C310 C309 C318 C319 -59.8(6) . . . . ?
C310 C311 C312 C305 -179.0(5) . . . . ?
C310 C311 C312 C313 0.5(5) . . . . ?
C311 C312 C313 C308 -179.9(4) . . . . ?
C311 C312 C313 C309 0.4(5) . . . . ?
C312 C305 C306 C307 -0.9(7) . . . . ?
C313 C309 C310 C301 -178.8(5) . . . . ?
C313 C309 C310 C311 1.3(5) . . . . ?
C313 C309 C314 C315 -54.1(5) . . . . ?
C313 C309 C318 C319 53.8(5) . . . . ?
C314 C309 C310 C301 63.1(6) . . . . ?
C314 C309 C310 C311 -116.8(4) . . . . ?
C314 C309 C313 C308 -62.2(6) . . . . ?
C314 C309 C313 C312 117.4(4) . . . . ?
C314 C309 C318 C319 176.8(4) . . . . ?
C314 C315 C316 C317 -174.0(5) . . . . ?
C318 C309 C310 C301 -58.9(6) . . . . ?
C318 C309 C310 C311 121.2(4) . . . . ?
C318 C309 C313 C308 59.6(6) . . . . ?
C318 C309 C313 C312 -120.7(4) . . . . ?
C318 C309 C314 C315 -177.8(4) . . . . ?
C318 C319 C320 C321 177.2(4) . . . . ?
Se31 C304 C311 C310 -159.9(4) . . . . ?
Se31 C304 C311 C312 18.7(8) . . . . ?
Se32 C305 C306 C307 166.6(4) . . . . ?
Se32 C305 C312 C311 13.2(7) . . . . ?
Se32 C305 C312 C313 -166.2(4) . . . . ?
Se1' C304 C311 C310 155.6(4) . . . . ?
Se1' C304 C311 C312 -25.8(8) . . . . ?
Se2' C305 C306 C307 -163.0(4) . . . . ?
Se2' C305 C312 C311 -17.0(7) . . . . ?
Se2' C305 C312 C313 163.5(4) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.696(15)
2 0.304(15)