#------------------------------------------------------------------------------
#$Date: 2019-11-17 05:43:35 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228202 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/22/7122282.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_7122282
loop_
_publ_author_name
'Myers, Alexander J.'
'Rungthanaphatsophon, Pokpong'
'Behrle, Andrew C.'
'Vilanova, Sean P.'
'Kelley, Stephen P.'
'Lukens, Wayne W.'
'Walensky, Justin R.'
_publ_section_title
;
 Structure and properties of
 [(4,6-tBu₂C₆H₂O)₂Se]₂An(THF)₂,
 An = U, Np, and their reaction with p-benzoquinone.
;
_journal_issue                   74
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10435
_journal_page_last               10438
_journal_paper_doi               10.1039/c8cc05244a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C126 H180 O12 Se4 U2, C6'
_chemical_formula_sum            'C154 H212 O12 Se4 U2'
_chemical_formula_weight         3047.12
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-08-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-08-01 deposited with the CCDC.
2018-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                102.6420(10)
_cell_angle_beta                 98.5580(10)
_cell_angle_gamma                114.9460(10)
_cell_formula_units_Z            1
_cell_length_a                   14.3383(9)
_cell_length_b                   14.4734(9)
_cell_length_c                   21.5834(19)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.20
_cell_measurement_theta_min      2.16
_cell_volume                     3812.7(5)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41560
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.389
_diffrn_reflns_theta_min         1.628
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.130
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5153
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1021 before and 0.0422 after correction. The Ratio of minimum to maximum transmission is 0.6913. The λ/2 correction factor is 0.0015.'
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       plate
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.675
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         15513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0359
_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)+(0.0482P)²+3.2416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12923
_reflns_number_total             15513
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc05244a2.cif
_cod_data_source_block           mel_sq
_cod_depositor_comments
'Adding full bibliography for 7122280--7122282.cif.'
_cod_database_code               7122282
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.859
_shelx_estimated_absorpt_t_min   0.508
_olex2_refinement_description
;
1. 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
2. Others
 Sof(C36B)=Sof(H36D)=Sof(H36E)=Sof(H36F)=Sof(C38B)=Sof(H38D)=Sof(H38E)=
 Sof(H38F)=Sof(C37B)=Sof(H37D)=Sof(H37E)=Sof(H37F)=1-FVAR(1)
 Sof(C37A)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C38A)=Sof(H38A)=Sof(H38B)=
 Sof(H38C)=Sof(C36A)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(1)
 Sof(C42B)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C41B)=Sof(H41D)=Sof(H41E)=
 Sof(H41F)=Sof(C40B)=Sof(H40D)=Sof(H40E)=Sof(H40F)=1-FVAR(2)
 Sof(C40A)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C42A)=Sof(H42A)=Sof(H42B)=
 Sof(H42C)=Sof(C41A)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(2)
 Fixed Sof: C3S(0.5) C1S(0.5) C6S(0.5) C2S(0.5) C5S(0.5) C4S(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C60(H60A,H60B), C63(H63A,H63B), C61(H61A,H61B), C62(H62A,H62B)
3.b Me refined with riding coordinates:
 C37A(H37A,H37B,H37C), C40A(H40A,H40B,H40C), C42A(H42A,H42B,H42C), C38A(H38A,
 H38B,H38C), C36A(H36A,H36B,H36C), C41A(H41A,H41B,H41C), C42B(H42D,H42E,H42F),
 C36B(H36D,H36E,H36F), C41B(H41D,H41E,H41F), C38B(H38D,H38E,H38F), C37B(H37D,
 H37E,H37F), C40B(H40D,H40E,H40F)
3.c Aromatic/amide H refined with riding coordinates:
 C45(H45), C47(H47), C31(H31), C59(H59), C33(H33), C58(H58), C19(H19), C3(H3),
 C5(H5), C17(H17)
3.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C55(H55A,H55B,H55C), C83(H83A,H83B,
 H83C), C14(H14A,H14B,H14C), C56(H56A,H56B,H56C), C12(H12A,H12B,H12C), C13(H13A,
 H13B,H13C), C28(H28A,H28B,H28C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C),
 C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C8A(H8AA,H8AB,
 H8AC), C10A(H10A,H10B,H10C), C9A(H9AA,H9AB,H9AC), C23(H23A,H23B,H23C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.15130(2) 0.11365(2) 0.22855(2) 0.01886(6) Uani 1 1 d . . . .
Se1 Se 0.00818(3) -0.02096(4) 0.30628(2) 0.02352(10) Uani 1 1 d . . . .
Se2 Se 0.12300(3) 0.26174(3) 0.35015(2) 0.02157(10) Uani 1 1 d . . . .
C1 C 0.0486(3) -0.1476(4) 0.2037(2) 0.0239(10) Uani 1 1 d . . . .
O4 O 0.2111(2) 0.2785(2) 0.23350(15) 0.0247(7) Uani 1 1 d . . . .
O5 O 0.1288(2) 0.0834(2) 0.12643(14) 0.0245(7) Uani 1 1 d . . . .
O3 O 0.2542(2) 0.1520(2) 0.32350(13) 0.0207(6) Uani 1 1 d . . . .
C16 C -0.1131(3) -0.0063(4) 0.2692(2) 0.0237(9) Uani 1 1 d . . . .
C2 C -0.0193(3) -0.1535(4) 0.2445(2) 0.0240(10) Uani 1 1 d . . . .
C48 C 0.2411(3) 0.4560(4) 0.2335(2) 0.0238(10) Uani 1 1 d . . . .
C30 C 0.2443(3) 0.2750(3) 0.4104(2) 0.0210(9) Uani 1 1 d . . . .
C29 C 0.2865(3) 0.2077(3) 0.3877(2) 0.0190(9) Uani 1 1 d . . . .
C43 C 0.2129(3) 0.3724(3) 0.2624(2) 0.0214(9) Uani 1 1 d . . . .
C45 C 0.1837(3) 0.4800(3) 0.3532(2) 0.0230(9) Uani 1 1 d . . . .
H45 H 0.162434 0.486306 0.392873 0.028 Uiso 1 1 calc R . . .
C57 C 0.0648(3) 0.0417(3) 0.0640(2) 0.0213(9) Uani 1 1 d . . . .
C6 C 0.0361(4) -0.2445(4) 0.1615(2) 0.0273(10) Uani 1 1 d . . . .
C15 C -0.1020(3) 0.0536(4) 0.2256(2) 0.0241(10) Uani 1 1 d . . . .
C20 C -0.1846(3) 0.0771(4) 0.2038(2) 0.0269(10) Uani 1 1 d . . . .
C46 C 0.2158(3) 0.5650(4) 0.3279(2) 0.0256(10) Uani 1 1 d . . . .
C44 C 0.1826(3) 0.3853(3) 0.3205(2) 0.0233(9) Uani 1 1 d . . . .
C11 C 0.1141(4) -0.2443(4) 0.1192(2) 0.0297(11) Uani 1 1 d . . . .
C47 C 0.2423(3) 0.5490(4) 0.2682(2) 0.0256(10) Uani 1 1 d . . . .
H47 H 0.262651 0.606432 0.249998 0.031 Uiso 1 1 calc R . . .
C32 C 0.3635(4) 0.3452(4) 0.5195(2) 0.0267(10) Uani 1 1 d . . . .
C31 C 0.2810(4) 0.3427(4) 0.4752(2) 0.0252(10) Uani 1 1 d . . . .
H31 H 0.249656 0.386996 0.489033 0.030 Uiso 1 1 calc R . . .
C59 C 0.0996(3) 0.0896(3) 0.0166(2) 0.0203(9) Uani 1 1 d . . . .
H59 H 0.168045 0.150466 0.028148 0.024 Uiso 1 1 calc R . . .
C33 C 0.4008(3) 0.2728(4) 0.4976(2) 0.0261(10) Uani 1 1 d . . . .
H33 H 0.455431 0.272292 0.528116 0.031 Uiso 1 1 calc R . . .
C25 C -0.1727(4) 0.1528(4) 0.1618(2) 0.0306(11) Uani 1 1 d . . . .
C58 C -0.0350(3) -0.0487(3) 0.0469(2) 0.0218(9) Uani 1 1 d . . . .
H58 H -0.058211 -0.081947 0.079024 0.026 Uiso 1 1 calc R . . .
C26 C -0.2717(4) 0.1695(4) 0.1465(3) 0.0382(12) Uani 1 1 d . . . .
H26A H -0.334001 0.100604 0.120667 0.057 Uiso 1 1 calc GR . . .
H26B H -0.259396 0.220078 0.121235 0.057 Uiso 1 1 calc GR . . .
H26C H -0.284628 0.198328 0.187954 0.057 Uiso 1 1 calc GR . . .
C34 C 0.3631(3) 0.2008(3) 0.4337(2) 0.0225(9) Uani 1 1 d . . . .
C18 C -0.2910(4) -0.0320(4) 0.2642(2) 0.0322(11) Uani 1 1 d . . . .
C19 C -0.2769(3) 0.0313(4) 0.2234(2) 0.0284(10) Uani 1 1 d . . . .
H19 H -0.334299 0.044370 0.207733 0.034 Uiso 1 1 calc R . . .
C27 C -0.1557(4) 0.1083(5) 0.0951(2) 0.0377(13) Uani 1 1 d . . . .
H27A H -0.091013 0.099917 0.102938 0.056 Uiso 1 1 calc GR . . .
H27B H -0.147690 0.158295 0.069667 0.056 Uiso 1 1 calc GR . . .
H27C H -0.217498 0.038451 0.070318 0.056 Uiso 1 1 calc GR . . .
C49 C 0.2217(4) 0.6719(4) 0.3629(2) 0.0305(11) Uani 1 1 d . . . .
C55 C 0.1558(4) 0.3532(4) 0.1135(2) 0.0348(12) Uani 1 1 d . . . .
H55A H 0.167246 0.342198 0.069395 0.052 Uiso 1 1 calc GR . . .
H55B H 0.100856 0.376569 0.114418 0.052 Uiso 1 1 calc GR . . .
H55C H 0.132258 0.285833 0.124053 0.052 Uiso 1 1 calc GR . . .
C3 C -0.1015(4) -0.2506(4) 0.2432(2) 0.0306(11) Uani 1 1 d . . . .
H3 H -0.145333 -0.251422 0.272224 0.037 Uiso 1 1 calc R . . .
C5 C -0.0483(4) -0.3393(4) 0.1603(3) 0.0336(11) Uani 1 1 d . . . .
H5 H -0.059042 -0.404455 0.130883 0.040 Uiso 1 1 calc R . . .
C53 C 0.2615(4) 0.4403(4) 0.1649(2) 0.0287(10) Uani 1 1 d . . . .
C83 C 0.2952(5) 0.5425(4) 0.1454(3) 0.0405(13) Uani 1 1 d . . . .
H83A H 0.361517 0.600018 0.177427 0.061 Uiso 1 1 calc GR . . .
H83B H 0.238787 0.563969 0.144772 0.061 Uiso 1 1 calc GR . . .
H83C H 0.306819 0.529176 0.101402 0.061 Uiso 1 1 calc GR . . .
C37A C 0.5336(6) 0.4921(7) 0.6019(4) 0.051(2) Uani 0.755(8) 1 d . P A 1
H37A H 0.565844 0.445014 0.590985 0.076 Uiso 0.755(8) 1 calc R P A 1
H37B H 0.545885 0.538347 0.573690 0.076 Uiso 0.755(8) 1 calc R P A 1
H37C H 0.566216 0.536615 0.648272 0.076 Uiso 0.755(8) 1 calc R P A 1
C35 C 0.4121(4) 0.4231(4) 0.5904(2) 0.0353(12) Uani 1 1 d . . . .
C14 C 0.2278(4) -0.1932(4) 0.1648(2) 0.0344(11) Uani 1 1 d . . . .
H14A H 0.230166 -0.236466 0.193572 0.052 Uiso 1 1 calc GR . . .
H14B H 0.247700 -0.120379 0.191868 0.052 Uiso 1 1 calc GR . . .
H14C H 0.278013 -0.190112 0.138116 0.052 Uiso 1 1 calc GR . . .
C4 C -0.1192(4) -0.3457(4) 0.1998(3) 0.0366(12) Uani 1 1 d . . . .
C56 C 0.3492(4) 0.4061(5) 0.1623(3) 0.0396(13) Uani 1 1 d . . . .
H56A H 0.414461 0.459100 0.196984 0.059 Uiso 1 1 calc GR . . .
H56B H 0.363818 0.401682 0.119080 0.059 Uiso 1 1 calc GR . . .
H56C H 0.325113 0.335770 0.169014 0.059 Uiso 1 1 calc GR . . .
C39 C 0.4048(4) 0.1192(4) 0.4179(2) 0.0373(12) Uani 1 1 d . . . .
C12 C 0.0863(4) -0.3586(4) 0.0787(3) 0.0419(13) Uani 1 1 d . . . .
H12A H 0.140055 -0.355240 0.054741 0.063 Uiso 1 1 calc GR . . .
H12B H 0.015738 -0.392098 0.047113 0.063 Uiso 1 1 calc GR . . .
H12C H 0.085553 -0.401173 0.108384 0.063 Uiso 1 1 calc GR . . .
O1 O 0.1246(2) -0.0502(2) 0.20660(14) 0.0238(7) Uani 1 1 d . . . .
O2 O -0.0108(2) 0.0874(2) 0.20608(14) 0.0232(7) Uani 1 1 d . . . .
C13 C 0.1125(4) -0.1820(4) 0.0710(2) 0.0349(12) Uani 1 1 d . . . .
H13A H 0.133818 -0.107555 0.095625 0.052 Uiso 1 1 calc GR . . .
H13B H 0.040161 -0.215057 0.041606 0.052 Uiso 1 1 calc GR . . .
H13C H 0.162458 -0.183346 0.044840 0.052 Uiso 1 1 calc GR . . .
C28 C -0.0770(4) 0.2636(4) 0.1994(3) 0.0397(13) Uani 1 1 d . . . .
H28A H -0.088905 0.293559 0.241037 0.060 Uiso 1 1 calc GR . . .
H28B H -0.069329 0.311532 0.172559 0.060 Uiso 1 1 calc GR . . .
H28C H -0.011816 0.256468 0.208766 0.060 Uiso 1 1 calc GR . . .
O6 O 0.3318(2) 0.1546(2) 0.21092(14) 0.0244(7) Uani 1 1 d . . . .
C60 C 0.4303(3) 0.2471(4) 0.2545(2) 0.0309(11) Uani 1 1 d . . . .
H60A H 0.440577 0.243693 0.300194 0.037 Uiso 1 1 calc R . . .
H60B H 0.428600 0.314798 0.254757 0.037 Uiso 1 1 calc R . . .
C63 C 0.3536(4) 0.1084(4) 0.1512(3) 0.0378(12) Uani 1 1 d . . . .
H63A H 0.307443 0.106772 0.111581 0.045 Uiso 1 1 calc R . . .
H63B H 0.340579 0.034287 0.147399 0.045 Uiso 1 1 calc R . . .
C61 C 0.5175(4) 0.2406(5) 0.2271(3) 0.0550(17) Uani 1 1 d . . . .
H61A H 0.574234 0.313371 0.232437 0.066 Uiso 1 1 calc R . . .
H61B H 0.549588 0.204409 0.250050 0.066 Uiso 1 1 calc R . . .
C62 C 0.4683(5) 0.1794(7) 0.1581(3) 0.083(3) Uani 1 1 d . . . .
H62A H 0.503337 0.135891 0.143027 0.100 Uiso 1 1 calc R . . .
H62B H 0.474936 0.227988 0.131159 0.100 Uiso 1 1 calc R . . .
C17 C -0.2059(4) -0.0484(4) 0.2888(2) 0.0283(10) Uani 1 1 d . . . .
H17 H -0.211367 -0.088204 0.318993 0.034 Uiso 1 1 calc R . . .
C22 C -0.3743(4) -0.0481(5) 0.3585(3) 0.0417(13) Uani 1 1 d . . . .
H22A H -0.321209 -0.066403 0.378543 0.063 Uiso 1 1 calc GR . . .
H22B H -0.440899 -0.084116 0.370387 0.063 Uiso 1 1 calc GR . . .
H22C H -0.347128 0.029759 0.374607 0.063 Uiso 1 1 calc GR . . .
C24 C -0.4804(4) -0.0576(6) 0.2525(3) 0.066(2) Uani 1 1 d . . . .
H24A H -0.455254 0.019797 0.270080 0.099 Uiso 1 1 calc GR . . .
H24B H -0.547339 -0.096658 0.263197 0.099 Uiso 1 1 calc GR . . .
H24C H -0.492550 -0.078318 0.204484 0.099 Uiso 1 1 calc GR . . .
C21 C -0.3959(4) -0.0849(4) 0.2834(3) 0.0365(12) Uani 1 1 d . . . .
C50 C 0.1952(6) 0.6755(5) 0.4289(3) 0.0594(18) Uani 1 1 d . . . .
H50A H 0.243810 0.660991 0.457392 0.089 Uiso 1 1 calc GR . . .
H50B H 0.121301 0.621142 0.421625 0.089 Uiso 1 1 calc GR . . .
H50C H 0.203573 0.746766 0.450128 0.089 Uiso 1 1 calc GR . . .
C51 C 0.3357(4) 0.7616(4) 0.3751(3) 0.0545(16) Uani 1 1 d . . . .
H51A H 0.342848 0.829840 0.401336 0.082 Uiso 1 1 calc GR . . .
H51B H 0.350059 0.767268 0.332730 0.082 Uiso 1 1 calc GR . . .
H51C H 0.387047 0.744769 0.399067 0.082 Uiso 1 1 calc GR . . .
C52 C 0.1427(4) 0.6930(4) 0.3187(3) 0.0453(14) Uani 1 1 d . . . .
H52A H 0.147271 0.762073 0.341124 0.068 Uiso 1 1 calc GR . . .
H52B H 0.069721 0.635590 0.310046 0.068 Uiso 1 1 calc GR . . .
H52C H 0.160838 0.694855 0.276790 0.068 Uiso 1 1 calc GR . . .
C8A C -0.3106(5) -0.4457(5) 0.2014(5) 0.092(3) Uani 1 1 d . . . .
H8AA H -0.295774 -0.392410 0.243438 0.138 Uiso 1 1 calc GR . . .
H8AB H -0.367217 -0.515585 0.199286 0.138 Uiso 1 1 calc GR . . .
H8AC H -0.333646 -0.423471 0.164837 0.138 Uiso 1 1 calc GR . . .
C10A C -0.1764(6) -0.4879(8) 0.2540(6) 0.143(5) Uani 1 1 d . . . .
H10A H -0.173451 -0.440730 0.295243 0.215 Uiso 1 1 calc GR . . .
H10B H -0.105494 -0.482489 0.255715 0.215 Uiso 1 1 calc GR . . .
H10C H -0.227900 -0.562238 0.248042 0.215 Uiso 1 1 calc GR . . .
C9A C -0.2411(9) -0.5396(7) 0.1324(6) 0.165(6) Uani 1 1 d . . . .
H9AA H -0.298072 -0.607513 0.132733 0.248 Uiso 1 1 calc GR . . .
H9AB H -0.178532 -0.548703 0.126801 0.248 Uiso 1 1 calc GR . . .
H9AC H -0.266272 -0.518473 0.095905 0.248 Uiso 1 1 calc GR . . .
C7 C -0.2109(4) -0.4543(4) 0.1965(3) 0.0529(16) Uani 1 1 d . . . .
C40A C 0.3978(8) 0.0659(7) 0.4729(4) 0.0340(19) Uani 0.698(9) 1 d . P B 1
H40A H 0.430679 0.121562 0.516131 0.051 Uiso 0.698(9) 1 calc R P B 1
H40B H 0.322613 0.019262 0.469163 0.051 Uiso 0.698(9) 1 calc R P B 1
H40C H 0.435620 0.023108 0.468402 0.051 Uiso 0.698(9) 1 calc R P B 1
C23 C -0.4423(5) -0.2076(5) 0.2566(3) 0.065(2) Uani 1 1 d . . . .
H23A H -0.449935 -0.229256 0.209092 0.098 Uiso 1 1 calc GR . . .
H23B H -0.512446 -0.242333 0.264783 0.098 Uiso 1 1 calc GR . . .
H23C H -0.394004 -0.229177 0.279050 0.098 Uiso 1 1 calc GR . . .
C42A C 0.3551(6) 0.0352(6) 0.3523(3) 0.033(2) Uani 0.698(9) 1 d . P B 1
H42A H 0.389279 -0.011026 0.348981 0.050 Uiso 0.698(9) 1 calc R P B 1
H42B H 0.278611 -0.008030 0.347097 0.050 Uiso 0.698(9) 1 calc R P B 1
H42C H 0.364541 0.069360 0.317565 0.050 Uiso 0.698(9) 1 calc R P B 1
C38A C 0.3626(6) 0.4922(6) 0.6064(3) 0.043(2) Uani 0.755(8) 1 d . P A 1
H38A H 0.397288 0.539473 0.652123 0.064 Uiso 0.755(8) 1 calc R P A 1
H38B H 0.370863 0.535625 0.576619 0.064 Uiso 0.755(8) 1 calc R P A 1
H38C H 0.286343 0.447582 0.601259 0.064 Uiso 0.755(8) 1 calc R P A 1
C36A C 0.4028(7) 0.3558(7) 0.6394(3) 0.056(2) Uani 0.755(8) 1 d . P A 1
H36A H 0.436140 0.309832 0.628272 0.083 Uiso 0.755(8) 1 calc R P A 1
H36B H 0.439209 0.404451 0.684630 0.083 Uiso 0.755(8) 1 calc R P A 1
H36C H 0.327213 0.310998 0.635711 0.083 Uiso 0.755(8) 1 calc R P A 1
C41A C 0.5305(5) 0.1872(6) 0.4229(4) 0.038(2) Uani 0.698(9) 1 d . P B 1
H41A H 0.566647 0.243887 0.465677 0.058 Uiso 0.698(9) 1 calc R P B 1
H41B H 0.562774 0.139299 0.418768 0.058 Uiso 0.698(9) 1 calc R P B 1
H41C H 0.537954 0.219654 0.387364 0.058 Uiso 0.698(9) 1 calc R P B 1
C42B C 0.2817(16) -0.0021(16) 0.3848(10) 0.053(6) Uiso 0.302(9) 1 d . P B 2
H42D H 0.238914 0.000943 0.346124 0.080 Uiso 0.302(9) 1 calc R P B 2
H42E H 0.296108 -0.062958 0.371699 0.080 Uiso 0.302(9) 1 calc R P B 2
H42F H 0.242207 -0.011103 0.418267 0.080 Uiso 0.302(9) 1 calc R P B 2
C36B C 0.3144(16) 0.3965(17) 0.6228(10) 0.037(6) Uiso 0.245(8) 1 d . P A 2
H36D H 0.253833 0.393291 0.592942 0.055 Uiso 0.245(8) 1 calc R P A 2
H36E H 0.293276 0.327067 0.630612 0.055 Uiso 0.245(8) 1 calc R P A 2
H36F H 0.336324 0.452645 0.664897 0.055 Uiso 0.245(8) 1 calc R P A 2
C41B C 0.4492(17) 0.1169(17) 0.3593(10) 0.052(6) Uiso 0.302(9) 1 d . P B 2
H41D H 0.411737 0.136378 0.326831 0.078 Uiso 0.302(9) 1 calc R P B 2
H41E H 0.525617 0.168224 0.373339 0.078 Uiso 0.302(9) 1 calc R P B 2
H41F H 0.439232 0.044556 0.339307 0.078 Uiso 0.302(9) 1 calc R P B 2
C38B C 0.4373(17) 0.5394(16) 0.5794(10) 0.036(5) Uiso 0.245(8) 1 d . P A 2
H38D H 0.372559 0.533166 0.552108 0.054 Uiso 0.245(8) 1 calc R P A 2
H38E H 0.459831 0.593883 0.622348 0.054 Uiso 0.245(8) 1 calc R P A 2
H38F H 0.494392 0.560362 0.557346 0.054 Uiso 0.245(8) 1 calc R P A 2
C37B C 0.5010(18) 0.429(2) 0.6284(12) 0.044(6) Uiso 0.245(8) 1 d . P A 2
H37D H 0.522740 0.481848 0.671966 0.066 Uiso 0.245(8) 1 calc R P A 2
H37E H 0.484850 0.358853 0.633205 0.066 Uiso 0.245(8) 1 calc R P A 2
H37F H 0.559122 0.451793 0.607144 0.066 Uiso 0.245(8) 1 calc R P A 2
C40B C 0.4487(18) 0.0931(18) 0.4714(11) 0.042(6) Uiso 0.302(9) 1 d . P B 2
H40D H 0.412213 0.097960 0.505991 0.063 Uiso 0.302(9) 1 calc R P B 2
H40E H 0.438826 0.019896 0.455428 0.063 Uiso 0.302(9) 1 calc R P B 2
H40F H 0.525211 0.143563 0.489460 0.063 Uiso 0.302(9) 1 calc R P B 2
C3S C -0.1254(8) 0.2712(8) 0.3917(5) 0.031(2) Uiso 0.5 1 d . P C -1
C1S C -0.0429(7) 0.4531(7) 0.4695(5) 0.029(2) Uiso 0.5 1 d . P C -1
C6S C -0.1288(7) 0.4611(7) 0.4425(4) 0.0250(19) Uiso 0.5 1 d . P C -1
C2S C -0.0387(7) 0.3616(7) 0.4431(5) 0.029(2) Uiso 0.5 1 d . P C -1
C5S C -0.2055(9) 0.3798(9) 0.3914(5) 0.041(3) Uiso 0.5 1 d . P C -1
C4S C -0.2088(8) 0.2856(8) 0.3626(5) 0.039(2) Uiso 0.5 1 d . P C -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
Se1 U1 Se2 67.722(12) .
O4 U1 Se1 131.61(8) .
O4 U1 Se2 64.63(8) .
O4 U1 O3 93.06(11) .
O4 U1 O1 162.96(11) .
O4 U1 O2 91.40(11) .
O4 U1 O6 79.62(10) .
O5 U1 Se1 129.50(8) .
O5 U1 Se2 139.42(8) .
O5 U1 O4 85.22(11) .
O5 U1 O3 148.65(11) .
O5 U1 O1 84.00(11) .
O5 U1 O2 83.79(11) .
O5 U1 O6 74.75(10) .
O3 U1 Se1 73.21(8) .
O3 U1 Se2 64.09(7) .
O3 U1 O1 89.32(11) .
O3 U1 O2 127.56(11) .
O3 U1 O6 74.16(10) .
O1 U1 Se1 65.12(8) .
O1 U1 Se2 130.81(8) .
O1 U1 O6 84.83(10) .
O2 U1 Se1 65.34(8) .
O2 U1 Se2 71.19(8) .
O2 U1 O1 100.49(11) .
O2 U1 O6 157.28(10) .
O6 U1 Se1 135.27(7) .
O6 U1 Se2 121.65(7) .
C16 Se1 U1 93.22(13) .
C16 Se1 C2 100.81(18) .
C2 Se1 U1 91.46(13) .
C30 Se2 U1 92.41(13) .
C30 Se2 C44 103.52(18) .
C44 Se2 U1 92.24(13) .
C2 C1 C6 118.5(4) .
O1 C1 C2 118.9(4) .
O1 C1 C6 122.5(4) .
C43 O4 U1 145.2(3) .
C57 O5 U1 151.4(3) .
C29 O3 U1 146.3(3) .
C15 C16 Se1 117.9(3) .
C17 C16 Se1 120.4(3) .
C17 C16 C15 121.6(4) .
C1 C2 Se1 117.1(3) .
C3 C2 Se1 120.4(3) .
C3 C2 C1 122.4(4) .
C43 C48 C53 121.4(4) .
C47 C48 C43 116.5(4) .
C47 C48 C53 122.1(4) .
C29 C30 Se2 116.8(3) .
C29 C30 C31 122.4(4) .
C31 C30 Se2 120.6(3) .
O3 C29 C30 119.2(4) .
O3 C29 C34 122.1(4) .
C30 C29 C34 118.7(4) .
O4 C43 C48 121.6(4) .
O4 C43 C44 119.0(4) .
C44 C43 C48 119.4(4) .
C46 C45 C44 120.0(4) .
O5 C57 C59 119.4(4) .
O5 C57 C58 120.4(4) .
C59 C57 C58 120.2(4) .
C1 C6 C11 121.3(4) .
C5 C6 C1 117.2(4) .
C5 C6 C11 121.6(4) .
C16 C15 C20 119.3(4) .
O2 C15 C16 118.1(4) .
O2 C15 C20 122.6(4) .
C15 C20 C25 122.0(4) .
C19 C20 C15 117.0(4) .
C19 C20 C25 121.0(4) .
C45 C46 C47 117.1(4) .
C45 C46 C49 122.1(4) .
C47 C46 C49 120.8(4) .
C43 C44 Se2 117.7(3) .
C43 C44 C45 122.0(4) .
C45 C44 Se2 119.9(3) .
C14 C11 C6 109.2(4) .
C14 C11 C12 107.4(4) .
C12 C11 C6 112.0(4) .
C13 C11 C6 111.2(4) .
C13 C11 C14 109.4(4) .
C13 C11 C12 107.6(4) .
C48 C47 C46 125.0(4) .
C31 C32 C33 117.3(4) .
C31 C32 C35 122.3(4) .
C33 C32 C35 120.4(4) .
C32 C31 C30 119.9(4) .
C58 C59 C57 120.0(4) 2
C32 C33 C34 124.4(4) .
C26 C25 C20 112.4(4) .
C26 C25 C27 107.2(4) .
C27 C25 C20 111.3(4) .
C28 C25 C20 109.6(4) .
C28 C25 C26 107.1(4) .
C28 C25 C27 109.2(4) .
C59 C58 C57 119.8(4) 2
C29 C34 C39 124.3(4) .
C33 C34 C29 116.8(4) .
C33 C34 C39 118.8(4) .
C19 C18 C17 118.0(4) .
C19 C18 C21 123.1(4) .
C17 C18 C21 118.9(4) .
C18 C19 C20 124.2(4) .
C46 C49 C51 108.4(4) .
C46 C49 C52 109.8(4) .
C50 C49 C46 112.9(4) .
C50 C49 C51 108.5(5) .
C50 C49 C52 108.3(5) .
C51 C49 C52 108.9(4) .
C4 C3 C2 120.1(4) .
C6 C5 C4 124.5(5) .
C48 C53 C55 108.3(4) .
C83 C53 C48 111.9(4) .
C83 C53 C55 107.2(4) .
C83 C53 C56 108.1(4) .
C56 C53 C48 111.4(4) .
C56 C53 C55 109.9(4) .
C32 C35 C37A 109.2(4) .
C32 C35 C36A 108.4(5) .
C32 C35 C36B 105.2(9) .
C32 C35 C38B 102.7(8) .
C37A C35 C36A 104.7(6) .
C38A C35 C32 113.9(5) .
C38A C35 C37A 110.3(5) .
C38A C35 C36A 110.0(5) .
C36B C35 C38B 103.9(11) .
C37B C35 C32 118.6(11) .
C37B C35 C36B 114.1(14) .
C37B C35 C38B 110.8(13) .
C3 C4 C5 117.0(4) .
C3 C4 C7 121.2(5) .
C5 C4 C7 121.7(5) .
C34 C39 C40A 108.0(5) .
C34 C39 C41A 106.6(4) .
C34 C39 C42B 100.2(7) .
C40A C39 C41A 107.2(5) .
C42A C39 C34 118.2(4) .
C42A C39 C40A 109.7(5) .
C42A C39 C41A 106.7(5) .
C41B C39 C34 115.6(9) .
C41B C39 C42B 100.1(11) .
C40B C39 C34 118.3(10) .
C40B C39 C42B 97.5(12) .
C40B C39 C41B 118.5(12) .
C1 O1 U1 139.3(3) .
C15 O2 U1 144.2(3) .
C60 O6 U1 122.9(3) .
C63 O6 U1 126.6(2) .
C63 O6 C60 109.2(3) .
O6 C60 C61 105.4(4) .
O6 C63 C62 105.6(4) .
C62 C61 C60 106.0(5) .
C61 C62 C63 106.9(5) .
C16 C17 C18 119.6(4) .
C22 C21 C18 109.9(4) .
C22 C21 C24 109.0(4) .
C22 C21 C23 110.4(5) .
C24 C21 C18 111.9(4) .
C24 C21 C23 107.0(5) .
C23 C21 C18 108.6(4) .
C8A C7 C4 111.3(5) .
C8A C7 C10A 108.4(7) .
C10A C7 C4 108.6(5) .
C9A C7 C4 112.0(6) .
C9A C7 C8A 106.2(7) .
C9A C7 C10A 110.3(8) .
C4S C3S C2S 117.5(9) .
C6S C1S C2S 117.5(9) .
C5S C6S C1S 119.4(9) .
C1S C2S C3S 122.6(9) .
C6S C5S C4S 127.2(10) .
C5S C4S C3S 115.2(10) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 Se1 3.1472(5) .
U1 Se2 3.1993(5) .
U1 O4 2.139(3) .
U1 O5 2.098(3) .
U1 O3 2.144(3) .
U1 O1 2.164(3) .
U1 O2 2.150(3) .
U1 O6 2.508(3) .
Se1 C16 1.918(4) .
Se1 C2 1.924(4) .
Se2 C30 1.920(4) .
Se2 C44 1.927(4) .
C1 C2 1.397(6) .
C1 C6 1.418(6) .
C1 O1 1.350(5) .
O4 C43 1.353(5) .
O5 C57 1.354(5) .
O3 C29 1.338(5) .
C16 C15 1.397(6) .
C16 C17 1.385(6) .
C2 C3 1.392(6) .
C48 C43 1.417(6) .
C48 C47 1.382(6) .
C48 C53 1.538(6) .
C30 C29 1.390(6) .
C30 C31 1.392(6) .
C29 C34 1.418(6) .
C43 C44 1.386(6) .
C45 C46 1.384(6) .
C45 C44 1.389(6) .
C57 C59 1.395(6) .
C57 C58 1.396(6) .
C6 C11 1.545(7) .
C6 C5 1.387(6) .
C15 C20 1.409(6) .
C15 O2 1.356(5) .
C20 C25 1.542(7) .
C20 C19 1.385(6) .
C46 C47 1.396(6) .
C46 C49 1.526(6) .
C11 C14 1.536(6) .
C11 C12 1.538(6) .
C11 C13 1.522(7) .
C32 C31 1.387(6) .
C32 C33 1.392(6) .
C32 C35 1.538(6) .
C59 C58 1.374(6) 2
C33 C34 1.398(6) .
C25 C26 1.537(6) .
C25 C27 1.541(7) .
C25 C28 1.535(7) .
C34 C39 1.532(6) .
C18 C19 1.380(7) .
C18 C17 1.391(6) .
C18 C21 1.541(6) .
C49 C50 1.524(7) .
C49 C51 1.536(7) .
C49 C52 1.545(7) .
C55 C53 1.547(7) .
C3 C4 1.380(7) .
C5 C4 1.408(7) .
C53 C83 1.527(6) .
C53 C56 1.537(6) .
C37A C35 1.546(9) .
C35 C38A 1.464(8) .
C35 C36A 1.571(9) .
C35 C36B 1.60(2) .
C35 C38B 1.64(2) .
C35 C37B 1.37(2) .
C4 C7 1.543(7) .
C39 C40A 1.545(9) .
C39 C42A 1.485(8) .
C39 C41A 1.620(9) .
C39 C42B 1.78(2) .
C39 C41B 1.50(2) .
C39 C40B 1.43(2) .
O6 C60 1.460(5) .
O6 C63 1.458(5) .
C60 C61 1.488(7) .
C63 C62 1.489(8) .
C61 C62 1.445(8) .
C22 C21 1.530(7) .
C24 C21 1.532(7) .
C21 C23 1.539(8) .
C8A C7 1.503(8) .
C10A C7 1.519(10) .
C9A C7 1.499(11) .
C3S C2S 1.438(13) .
C3S C4S 1.384(14) .
C1S C6S 1.344(12) .
C1S C2S 1.353(13) .
C6S C5S 1.338(13) .
C5S C4S 1.346(14) .
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_4
U1 O4 C43 C48 -160.3(3) .
U1 O4 C43 C44 17.2(7) .
U1 O5 C57 C59 150.9(4) .
U1 O5 C57 C58 -29.3(8) .
U1 O3 C29 C30 -2.0(7) .
U1 O3 C29 C34 178.4(3) .
U1 O6 C60 C61 179.3(3) .
U1 O6 C63 C62 164.2(4) .
Se1 C16 C15 C20 -172.2(3) .
Se1 C16 C15 O2 7.4(5) .
Se1 C16 C17 C18 176.5(3) .
Se1 C2 C3 C4 -178.5(4) .
Se2 C30 C29 O3 11.4(5) .
Se2 C30 C29 C34 -168.9(3) .
Se2 C30 C31 C32 175.1(3) .
C1 C2 C3 C4 -1.0(7) .
C1 C6 C11 C14 59.8(5) .
C1 C6 C11 C12 178.6(4) .
C1 C6 C11 C13 -61.0(5) .
C1 C6 C5 C4 -2.4(7) .
O4 C43 C44 Se2 -7.5(5) .
O4 C43 C44 C45 179.3(4) .
O5 C57 C59 C58 -179.3(4) 2
O5 C57 C58 C59 179.3(4) 2
O3 C29 C34 C33 171.9(4) .
O3 C29 C34 C39 -9.1(7) .
C16 C15 C20 C25 173.2(4) .
C16 C15 C20 C19 -5.0(6) .
C16 C15 O2 U1 -17.1(7) .
C2 C1 C6 C11 -175.0(4) .
C2 C1 C6 C5 4.2(6) .
C2 C1 O1 U1 -29.1(6) .
C2 C3 C4 C5 2.8(7) .
C2 C3 C4 C7 -178.9(5) .
C48 C43 C44 Se2 170.1(3) .
C48 C43 C44 C45 -3.1(6) .
C30 C29 C34 C33 -7.7(6) .
C30 C29 C34 C39 171.2(4) .
C29 C30 C31 C32 0.7(7) .
C29 C34 C39 C40A -131.0(5) .
C29 C34 C39 C42A -5.9(8) .
C29 C34 C39 C41A 114.1(5) .
C29 C34 C39 C42B -52.7(9) .
C29 C34 C39 C41B 53.8(11) .
C29 C34 C39 C40B -157.0(11) .
C43 C48 C47 C46 -1.4(7) .
C43 C48 C53 C55 64.5(5) .
C43 C48 C53 C83 -177.6(4) .
C43 C48 C53 C56 -56.5(6) .
C45 C46 C47 C48 -1.6(7) .
C45 C46 C49 C50 3.4(7) .
C45 C46 C49 C51 123.7(5) .
C45 C46 C49 C52 -117.5(5) .
C6 C1 C2 Se1 174.9(3) .
C6 C1 C2 C3 -2.7(6) .
C6 C1 O1 U1 151.8(3) .
C6 C5 C4 C3 -1.1(8) .
C6 C5 C4 C7 -179.4(5) .
C15 C16 C17 C18 0.7(7) .
C15 C20 C25 C26 -177.7(4) .
C15 C20 C25 C27 62.1(6) .
C15 C20 C25 C28 -58.7(6) .
C15 C20 C19 C18 2.3(7) .
C20 C15 O2 U1 162.5(3) .
C46 C45 C44 Se2 -173.1(3) .
C46 C45 C44 C43 0.0(7) .
C44 C45 C46 C47 2.3(6) .
C44 C45 C46 C49 -178.2(4) .
C11 C6 C5 C4 176.8(5) .
C47 C48 C43 O4 -178.7(4) .
C47 C48 C43 C44 3.7(6) .
C47 C48 C53 C55 -111.2(5) .
C47 C48 C53 C83 6.7(6) .
C47 C48 C53 C56 127.9(5) .
C47 C46 C49 C50 -177.1(5) .
C47 C46 C49 C51 -56.8(6) .
C47 C46 C49 C52 62.0(6) .
C32 C33 C34 C29 3.9(7) .
C32 C33 C34 C39 -175.0(4) .
C31 C30 C29 O3 -174.0(4) .
C31 C30 C29 C34 5.7(6) .
C31 C32 C33 C34 2.3(7) .
C31 C32 C35 C37A -123.0(6) .
C31 C32 C35 C38A 0.7(7) .
C31 C32 C35 C36A 123.5(6) .
C31 C32 C35 C36B 58.5(10) .
C31 C32 C35 C38B -50.0(9) .
C31 C32 C35 C37B -172.5(13) .
C59 C57 C58 C59 -0.9(7) 2
C33 C32 C31 C30 -4.6(7) .
C33 C32 C35 C37A 57.8(7) .
C33 C32 C35 C38A -178.5(5) .
C33 C32 C35 C36A -55.7(6) .
C33 C32 C35 C36B -120.7(9) .
C33 C32 C35 C38B 130.9(9) .
C33 C32 C35 C37B 8.3(14) .
C33 C34 C39 C40A 47.9(7) .
C33 C34 C39 C42A 173.0(5) .
C33 C34 C39 C41A -67.0(6) .
C33 C34 C39 C42B 126.2(8) .
C33 C34 C39 C41B -127.3(10) .
C33 C34 C39 C40B 21.9(12) .
C25 C20 C19 C18 -176.0(4) .
C58 C57 C59 C58 0.9(7) 2
C19 C20 C25 C26 0.5(6) .
C19 C20 C25 C27 -119.7(5) .
C19 C20 C25 C28 119.5(5) .
C19 C18 C17 C16 -3.5(7) .
C19 C18 C21 C22 -121.9(5) .
C19 C18 C21 C24 -0.6(7) .
C19 C18 C21 C23 117.3(6) .
C49 C46 C47 C48 178.9(4) .
C3 C4 C7 C8A 40.8(8) .
C3 C4 C7 C10A -78.4(8) .
C3 C4 C7 C9A 159.5(8) .
C5 C6 C11 C14 -119.4(5) .
C5 C6 C11 C12 -0.6(6) .
C5 C6 C11 C13 119.8(5) .
C5 C4 C7 C8A -141.0(6) .
C5 C4 C7 C10A 99.8(8) .
C5 C4 C7 C9A -22.3(9) .
C53 C48 C43 O4 5.4(6) .
C53 C48 C43 C44 -172.2(4) .
C53 C48 C47 C46 174.4(4) .
C35 C32 C31 C30 176.2(4) .
C35 C32 C33 C34 -178.5(4) .
O1 C1 C2 Se1 -4.2(5) .
O1 C1 C2 C3 178.2(4) .
O1 C1 C6 C11 4.1(6) .
O1 C1 C6 C5 -176.7(4) .
O2 C15 C20 C25 -6.3(7) .
O2 C15 C20 C19 175.4(4) .
O6 C60 C61 C62 24.2(7) .
O6 C63 C62 C61 18.3(8) .
C60 O6 C63 C62 -2.9(6) .
C60 C61 C62 C63 -26.4(8) .
C63 O6 C60 C61 -12.9(5) .
C17 C16 C15 C20 3.7(7) .
C17 C16 C15 O2 -176.7(4) .
C17 C18 C19 C20 2.0(7) .
C17 C18 C21 C22 58.1(6) .
C17 C18 C21 C24 179.4(5) .
C17 C18 C21 C23 -62.8(6) .
C21 C18 C19 C20 -178.0(4) .
C21 C18 C17 C16 176.5(4) .
C1S C6S C5S C4S 1.2(17) .
C6S C1S C2S C3S -5.2(14) .
C6S C5S C4S C3S 3.1(17) .
C2S C3S C4S C5S -7.8(14) .
C2S C1S C6S C5S -0.1(14) .
C4S C3S C2S C1S 9.4(15) .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 0.000 0.000 0.500 262.4 43.3
2 -0.500 0.326 0.000 616.3 126.4
