#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:19:20 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223754 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/94/7049440.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_7049440
loop_
_publ_author_name
'Rosenzweig, Michael W.'
'Hümmer, Julian'
'Scheurer, Andreas'
'Lamsfus, Carlos Alvarez'
'Heinemann, Frank W.'
'Maron, Laurent'
'Mazzanti, Marinella'
'Meyer, Karsten'
_publ_section_title
;
 A complete series of uranium(iv) complexes with terminal
 hydrochalcogenido (EH) and chalcogenido (E) ligands E = O, S, Se, Te.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10853
_journal_page_last               10864
_journal_paper_doi               10.1039/c9dt00530g
_journal_volume                  48
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C60 H79 N3 O3 Se1 U1, 3.25(C4 H8 O)'
_chemical_formula_sum            'C73 H105 N3 O6.25 Se U'
_chemical_formula_weight         1441.58
_space_group_crystal_system      hexagonal
_space_group_IT_number           173
_space_group_name_Hall           'P 6c'
_space_group_name_H-M_alt        'P 63'
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-10-30
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2019-01-25 deposited with the CCDC.    2019-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   20.3282(6)
_cell_length_b                   20.3282(6)
_cell_length_c                   18.6007(6)
_cell_measurement_reflns_used    9550
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.06
_cell_measurement_theta_min      2.28
_cell_volume                     6656.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELX XT 2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Triumph curved graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            134384
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.617
_diffrn_reflns_theta_min         1.157
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.039
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0789 before and 0.0674 after correction.
The Ratio of minimum to maximum transmission is 0.8540.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       prism
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
 Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13
;
_refine_diff_density_max         2.120
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details
;
 Flack x determined using 4851 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         12439
_refine_ls_number_restraints     167
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0525P)²+5.9766P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0898
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                10689
_reflns_number_total             12439
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00530g2.cif
_cod_data_source_block           mr1521sq
_cod_depositor_comments
'Adding full bibliography for 7049435--7049440.cif.'
_cod_database_code               7049440
_shelxl_version_number           2014/6
_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   0.676
_shelx_estimated_absorpt_t_min   0.453
_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, All Se(H) groups
2. Restrained distances
 C101-C102 = C102-C103 = C103-C104
 1.54 with sigma of 0.02
 C201-C202 = C202-C203 = C203-C204
 1.54 with sigma of 0.02
3. Rigid bond restraints
 U1, Se1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 U2, Se2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
O100 \\sim C101 \\sim C102 \\sim C103 \\sim C104: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01
O200 \\sim C201 \\sim C202 \\sim C203 \\sim C204: within 2A with sigma of 0.005
and sigma for terminal atoms of 0.01
Uanis(O100) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C102) \\sim Ueq,
Uanis(C103) \\sim Ueq, Uanis(C104) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O200) \\sim Ueq, Uanis(C201) \\sim Ueq, Uanis(C202) \\sim Ueq,
Uanis(C203) \\sim Ueq, Uanis(C204) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(Se1) \\sim Ueq, Uanis(Se2) \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
5. Same fragment restrains
{O200, C201, C202, C203, C204} sigma for 1-2: 0.02, 1-3: 0.04
as
{O100, C101, C102, C103, C104}
{O200, C204, C203, C202, C201} sigma for 1-2: 0.02, 1-3: 0.04
as
{O200, C201, C202, C203, C204}
6. Others
 Fixed Sof: H1(0.33333) H2(0.33333) O200(0.5) C201(0.5) H20D(0.5) H20E(0.5)
 C202(0.5) H20F(0.5) H20G(0.5) C203(0.5) H20H(0.5) H20I(0.5) C204(0.5)
 H20J(0.5) H20K(0.5)
7.a Ternary CH refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C31(H31), C32(H32), C33(H33)
7.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C21(H21A,H21B),
  C22(H22A,H22B), C23(H23A,H23B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,
 H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C101(H10A,H10B),
 C102(H10C,H10D), C103(H10E,H10F), C104(H10G,H10H), C201(H20D,H20E), C202(H20F,
 H20G), C203(H20H,H20I), C204(H20J,H20K)
7.c Me refined with riding coordinates:
 C20(H20A,H20B,H20C), C40(H40A,H40B,H40C)
7.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C9(H9), C27(H27), C29(H29)
7.e Tetrahedral OH refined with riding coordinates:
 Se1(H1), Se2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
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
U1 U 0.6667 0.3333 0.92315(2) 0.01722(8) Uani 1 3 d S TU P
Se1 Se 0.6667 0.3333 0.76640(7) 0.0474(3) Uani 1 3 d S TU P
H1 H 0.6222 0.3051 0.7513 0.071 Uiso 0.3333 1 calc R . .
O1 O 0.6906(2) 0.2417(2) 0.9085(2) 0.0234(9) Uani 1 1 d . . .
N1 N 0.6108(3) 0.2391(3) 1.0347(2) 0.0205(10) Uani 1 1 d . . .
C1 C 0.5504(3) 0.2502(3) 1.0663(3) 0.0222(11) Uani 1 1 d . . .
H1A H 0.5278 0.2157 1.1080 0.027 Uiso 1 1 calc R . .
H1B H 0.5098 0.2368 1.0303 0.027 Uiso 1 1 calc R . .
C2 C 0.6679(3) 0.2486(3) 1.0909(3) 0.0236(12) Uani 1 1 d . . .
H2A H 0.6608 0.1981 1.1033 0.028 Uiso 1 1 calc R . .
H2B H 0.6587 0.2702 1.1348 0.028 Uiso 1 1 calc R . .
C3 C 0.5731(3) 0.1598(3) 1.0051(4) 0.0241(12) Uani 1 1 d . . .
H3A H 0.5406 0.1567 0.9641 0.029 Uiso 1 1 calc R . .
H3B H 0.5393 0.1246 1.0427 0.029 Uiso 1 1 calc R . .
C4 C 0.6256(3) 0.1326(3) 0.9802(3) 0.0217(11) Uani 1 1 d . . .
C5 C 0.6815(3) 0.1739(3) 0.9285(3) 0.0206(10) Uani 1 1 d . . .
C6 C 0.7274(3) 0.1457(3) 0.9005(3) 0.0233(12) Uani 1 1 d . . .
C7 C 0.7136(3) 0.0757(3) 0.9273(4) 0.0257(11) Uani 1 1 d . . .
H7 H 0.7426 0.0549 0.9082 0.031 Uiso 1 1 calc R . .
C8 C 0.6603(4) 0.0345(4) 0.9802(4) 0.0289(13) Uani 1 1 d . . .
C9 C 0.6158(4) 0.0637(3) 1.0058(4) 0.0269(12) Uani 1 1 d . . .
H9 H 0.5781 0.0363 1.0411 0.032 Uiso 1 1 calc R . .
C10 C 0.7866(3) 0.1884(3) 0.8424(3) 0.0227(11) Uani 1 1 d . . .
C11 C 0.9075(4) 0.3113(4) 0.8131(4) 0.0368(15) Uani 1 1 d . . .
H11 H 0.9463 0.3618 0.8329 0.044 Uiso 1 1 calc R . .
C12 C 0.8099(4) 0.2467(4) 0.7194(4) 0.0335(15) Uani 1 1 d . . .
H12 H 0.7852 0.2557 0.6769 0.040 Uiso 1 1 calc R . .
C13 C 0.8864(4) 0.1896(4) 0.7598(4) 0.0355(14) Uani 1 1 d . . .
H13 H 0.9116 0.1603 0.7446 0.043 Uiso 1 1 calc R . .
C14 C 0.8492(4) 0.2661(4) 0.8716(4) 0.0307(14) Uani 1 1 d . . .
H14A H 0.8256 0.2956 0.8890 0.037 Uiso 1 1 calc R . .
H14B H 0.8750 0.2578 0.9127 0.037 Uiso 1 1 calc R . .
C15 C 0.8273(4) 0.1450(4) 0.8178(4) 0.0289(13) Uani 1 1 d . . .
H15A H 0.8526 0.1369 0.8596 0.035 Uiso 1 1 calc R . .
H15B H 0.7894 0.0946 0.7987 0.035 Uiso 1 1 calc R . .
C16 C 0.8686(4) 0.3231(4) 0.7501(5) 0.0408(17) Uani 1 1 d . . .
H16A H 0.9065 0.3532 0.7127 0.049 Uiso 1 1 calc R . .
H16B H 0.8434 0.3517 0.7655 0.049 Uiso 1 1 calc R . .
C17 C 0.8480(5) 0.2020(4) 0.6946(4) 0.0380(16) Uani 1 1 d . . .
H17A H 0.8862 0.2308 0.6569 0.046 Uiso 1 1 calc R . .
H17B H 0.8096 0.1525 0.6742 0.046 Uiso 1 1 calc R . .
C18 C 0.7492(4) 0.2001(4) 0.7744(3) 0.0277(13) Uani 1 1 d . . .
H18A H 0.7124 0.1501 0.7536 0.033 Uiso 1 1 calc R . .
H18B H 0.7213 0.2266 0.7877 0.033 Uiso 1 1 calc R . .
C19 C 0.9468(4) 0.2673(5) 0.7892(5) 0.0433(18) Uani 1 1 d . . .
H19A H 0.9734 0.2603 0.8305 0.052 Uiso 1 1 calc R . .
H19B H 0.9847 0.2961 0.7514 0.052 Uiso 1 1 calc R . .
C20 C 0.6497(5) -0.0401(4) 1.0063(4) 0.0389(16) Uani 1 1 d . . .
H20A H 0.6862 -0.0508 0.9821 0.058 Uiso 1 1 calc R . .
H20B H 0.6582 -0.0376 1.0584 0.058 Uiso 1 1 calc R . .
H20C H 0.5980 -0.0807 0.9955 0.058 Uiso 1 1 calc R . .
U2 U 1.0000 1.0000 0.01281(2) 0.01314(7) Uani 1 3 d S TU P
Se2 Se 1.0000 1.0000 0.16875(6) 0.0342(3) Uani 1 3 d S TU P
H2 H 1.0187 0.9739 0.1838 0.051 Uiso 0.3333 1 calc R . .
O2 O 0.8905(2) 0.8983(2) 0.02926(19) 0.0192(8) Uani 1 1 d . . .
N2 N 0.9123(2) 0.9866(3) -0.0967(2) 0.0155(9) Uani 1 1 d . . .
C21 C 0.9438(3) 1.0627(3) -0.1288(3) 0.0176(10) Uani 1 1 d . . .
H21A H 0.9406 1.0974 -0.0934 0.021 Uiso 1 1 calc R . .
H21B H 0.9127 1.0596 -0.1711 0.021 Uiso 1 1 calc R . .
C22 C 0.9046(3) 0.9304(3) -0.1522(3) 0.0181(10) Uani 1 1 d . . .
H22A H 0.9306 0.9579 -0.1966 0.022 Uiso 1 1 calc R . .
H22B H 0.8501 0.8973 -0.1637 0.022 Uiso 1 1 calc R . .
C23 C 0.8366(3) 0.9654(3) -0.0654(3) 0.0200(11) Uani 1 1 d . . .
H23A H 0.8078 0.9772 -0.1009 0.024 Uiso 1 1 calc R . .
H23B H 0.8444 0.9971 -0.0223 0.024 Uiso 1 1 calc R . .
C24 C 0.7899(3) 0.8835(3) -0.0446(3) 0.0194(10) Uani 1 1 d . . .
C25 C 0.8184(3) 0.8524(3) 0.0058(3) 0.0187(10) Uani 1 1 d . . .
C26 C 0.7725(3) 0.7761(3) 0.0281(3) 0.0212(11) Uani 1 1 d . . .
C27 C 0.7019(4) 0.7339(4) -0.0047(3) 0.0253(13) Uani 1 1 d . . .
H27 H 0.6712 0.6822 0.0090 0.030 Uiso 1 1 calc R . .
C28 C 0.6733(3) 0.7626(4) -0.0563(3) 0.0280(13) Uani 1 1 d . . .
C29 C 0.7180(3) 0.8387(3) -0.0747(4) 0.0233(10) Uani 1 1 d . . .
H29 H 0.6994 0.8606 -0.1084 0.028 Uiso 1 1 calc R . .
C30 C 0.7973(3) 0.7433(3) 0.0902(3) 0.0183(10) Uani 1 1 d . . .
C31 C 0.8970(4) 0.7148(3) 0.1383(4) 0.0248(12) Uani 1 1 d . . .
H31 H 0.9466 0.7178 0.1274 0.030 Uiso 1 1 calc R . .
C32 C 0.8306(3) 0.7587(3) 0.2227(3) 0.0211(11) Uani 1 1 d . . .
H32 H 0.8367 0.7897 0.2666 0.025 Uiso 1 1 calc R . .
C33 C 0.7608(5) 0.6284(4) 0.1694(3) 0.0270(15) Uani 1 1 d . . .
H33 H 0.7210 0.5744 0.1783 0.032 Uiso 1 1 calc R . .
C34 C 0.8733(3) 0.7458(3) 0.0743(3) 0.0217(11) Uani 1 1 d . . .
H34A H 0.8676 0.7151 0.0310 0.026 Uiso 1 1 calc R . .
H34B H 0.9133 0.7989 0.0645 0.026 Uiso 1 1 calc R . .
C35 C 0.7369(3) 0.6592(3) 0.1058(3) 0.0227(11) Uani 1 1 d . . .
H35A H 0.6875 0.6556 0.1165 0.027 Uiso 1 1 calc R . .
H35B H 0.7303 0.6280 0.0627 0.027 Uiso 1 1 calc R . .
C36 C 0.9057(3) 0.7627(3) 0.2057(3) 0.0228(12) Uani 1 1 d . . .
H36A H 0.9217 0.7432 0.2470 0.027 Uiso 1 1 calc R . .
H36B H 0.9454 0.8161 0.1972 0.027 Uiso 1 1 calc R . .
C37 C 0.7700(4) 0.6758(3) 0.2368(3) 0.0234(12) Uani 1 1 d . . .
H37A H 0.7211 0.6726 0.2487 0.028 Uiso 1 1 calc R . .
H37B H 0.7854 0.6558 0.2780 0.028 Uiso 1 1 calc R . .
C38 C 0.8060(4) 0.7898(3) 0.1591(3) 0.0192(11) Uani 1 1 d . . .
H38A H 0.8445 0.8438 0.1509 0.023 Uiso 1 1 calc R . .
H38B H 0.7571 0.7870 0.1705 0.023 Uiso 1 1 calc R . .
C39 C 0.8368(4) 0.6324(4) 0.1530(4) 0.0297(13) Uani 1 1 d . . .
H39A H 0.8524 0.6127 0.1945 0.036 Uiso 1 1 calc R . .
H39B H 0.8313 0.6006 0.1106 0.036 Uiso 1 1 calc R . .
C40 C 0.5967(4) 0.7140(4) -0.0910(4) 0.0421(18) Uani 1 1 d . . .
H40A H 0.5734 0.6623 -0.0717 0.063 Uiso 1 1 calc R . .
H40B H 0.5640 0.7355 -0.0807 0.063 Uiso 1 1 calc R . .
H40C H 0.6031 0.7128 -0.1431 0.063 Uiso 1 1 calc R . .
O100 O 0.5446(8) 1.0048(8) 0.7638(10) 0.161(4) Uani 1 1 d D U .
C101 C 0.4932(13) 0.9561(13) 0.6999(12) 0.154(4) Uani 1 1 d D U .
H10A H 0.4757 0.9850 0.6705 0.185 Uiso 1 1 calc R . .
H10B H 0.5199 0.9374 0.6687 0.185 Uiso 1 1 calc R . .
C102 C 0.4343(12) 0.8979(13) 0.7361(13) 0.170(5) Uani 1 1 d D U .
H10C H 0.4044 0.8543 0.7037 0.204 Uiso 1 1 calc R . .
H10D H 0.4003 0.9146 0.7569 0.204 Uiso 1 1 calc R . .
C103 C 0.4706(14) 0.8775(12) 0.7925(13) 0.172(5) Uani 1 1 d D U .
H10E H 0.4333 0.8371 0.8244 0.206 Uiso 1 1 calc R . .
H10F H 0.5066 0.8626 0.7731 0.206 Uiso 1 1 calc R . .
C104 C 0.5089(14) 0.9514(12) 0.8273(11) 0.164(4) Uani 1 1 d D U .
H10G H 0.5480 0.9554 0.8615 0.197 Uiso 1 1 calc R . .
H10H H 0.4723 0.9618 0.8529 0.197 Uiso 1 1 calc R . .
O200 O 0.4911(10) 0.4171(10) 0.5459(10) 0.087(4) Uani 0.5 1 d D U .
C201 C 0.5627(13) 0.4456(16) 0.5064(13) 0.091(4) Uani 0.5 1 d D U .
H20D H 0.5558 0.4145 0.4630 0.109 Uiso 0.5 1 calc R . .
H20E H 0.5833 0.4992 0.4918 0.109 Uiso 0.5 1 calc R . .
C202 C 0.6113(12) 0.4383(15) 0.5578(15) 0.096(4) Uani 0.5 1 d D U .
H20F H 0.6337 0.4822 0.5911 0.116 Uiso 0.5 1 calc R . .
H20G H 0.6528 0.4350 0.5334 0.116 Uiso 0.5 1 calc R . .
C203 C 0.5615(13) 0.3681(15) 0.5963(16) 0.098(4) Uani 0.5 1 d D U .
H20H H 0.5607 0.3243 0.5721 0.118 Uiso 0.5 1 calc R . .
H20I H 0.5796 0.3710 0.6462 0.118 Uiso 0.5 1 calc R . .
C204 C 0.4873(13) 0.3594(15) 0.5963(15) 0.091(4) Uani 0.5 1 d D U .
H20J H 0.4735 0.3679 0.6450 0.110 Uiso 0.5 1 calc R . .
H20K H 0.4491 0.3078 0.5801 0.110 Uiso 0.5 1 calc R . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_geom_angle_site_symmetry_3
O1 U1 Se1 82.78(11) 2_655 .
O1 U1 Se1 82.78(11) 3_665 .
O1 U1 Se1 82.78(11) . .
O1 U1 O1 118.45(5) . 2_655
O1 U1 O1 118.44(5) 2_655 3_665
O1 U1 O1 118.45(5) . 3_665
O1 U1 N1 71.15(15) 2_655 2_655
O1 U1 N1 71.15(15) 3_665 3_665
O1 U1 N1 84.94(15) 2_655 3_665
O1 U1 N1 134.81(15) 2_655 .
O1 U1 N1 134.81(15) . 3_665
O1 U1 N1 134.81(15) 3_665 2_655
O1 U1 N1 84.94(15) . 2_655
O1 U1 N1 71.15(15) . .
O1 U1 N1 84.94(15) 3_665 .
N1 U1 Se1 141.18(10) 2_655 .
N1 U1 Se1 141.18(10) 3_665 .
N1 U1 Se1 141.18(10) . .
N1 U1 N1 65.76(17) 2_655 .
N1 U1 N1 65.76(17) . 3_665
N1 U1 N1 65.76(17) 2_655 3_665
U1 Se1 H1 109.5 . .
C5 O1 U1 150.5(4) . .
C1 N1 U1 106.7(3) . .
C1 N1 C2 110.5(4) . .
C1 N1 C3 107.0(4) . .
C2 N1 U1 115.2(3) . .
C3 N1 U1 107.0(3) . .
C3 N1 C2 109.9(4) . .
N1 C1 H1A 109.2 . .
N1 C1 H1B 109.2 . .
N1 C1 C2 111.9(5) . 3_665
H1A C1 H1B 107.9 . .
C2 C1 H1A 109.2 3_665 .
C2 C1 H1B 109.2 3_665 .
N1 C2 C1 112.8(5) . 2_655
N1 C2 H2A 109.0 . .
N1 C2 H2B 109.0 . .
C1 C2 H2A 109.0 2_655 .
C1 C2 H2B 109.0 2_655 .
H2A C2 H2B 107.8 . .
N1 C3 H3A 108.4 . .
N1 C3 H3B 108.4 . .
N1 C3 C4 115.6(5) . .
H3A C3 H3B 107.4 . .
C4 C3 H3A 108.4 . .
C4 C3 H3B 108.4 . .
C5 C4 C3 120.2(5) . .
C9 C4 C3 119.6(5) . .
C9 C4 C5 120.2(5) . .
O1 C5 C4 117.3(5) . .
O1 C5 C6 122.1(5) . .
C4 C5 C6 120.6(5) . .
C5 C6 C10 121.5(5) . .
C7 C6 C5 116.4(5) . .
C7 C6 C10 122.1(5) . .
C6 C7 H7 117.8 . .
C8 C7 C6 124.3(5) . .
C8 C7 H7 117.8 . .
C7 C8 C20 120.7(6) . .
C9 C8 C7 117.6(5) . .
C9 C8 C20 121.7(6) . .
C4 C9 H9 119.5 . .
C8 C9 C4 120.9(6) . .
C8 C9 H9 119.5 . .
C6 C10 C14 110.1(5) . .
C6 C10 C15 112.3(5) . .
C6 C10 C18 110.9(5) . .
C14 C10 C15 106.4(5) . .
C14 C10 C18 110.1(5) . .
C15 C10 C18 106.8(5) . .
C14 C11 H11 109.4 . .
C14 C11 C19 109.2(6) . .
C16 C11 H11 109.4 . .
C16 C11 C14 109.8(6) . .
C16 C11 C19 109.7(7) . .
C19 C11 H11 109.4 . .
C16 C12 H12 108.7 . .
C16 C12 C17 110.4(6) . .
C17 C12 H12 108.7 . .
C18 C12 H12 108.7 . .
C18 C12 C16 111.2(6) . .
C18 C12 C17 109.2(6) . .
C15 C13 H13 109.2 . .
C15 C13 C17 110.1(6) . .
C15 C13 C19 110.2(6) . .
C17 C13 H13 109.2 . .
C17 C13 C19 108.9(6) . .
C19 C13 H13 109.2 . .
C10 C14 H14A 109.4 . .
C10 C14 H14B 109.4 . .
C11 C14 C10 111.0(5) . .
C11 C14 H14A 109.4 . .
C11 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
C10 C15 H15A 109.5 . .
C10 C15 H15B 109.5 . .
C13 C15 C10 110.8(5) . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 108.1 . .
C11 C16 C12 109.8(6) . .
C11 C16 H16A 109.7 . .
C11 C16 H16B 109.7 . .
C12 C16 H16A 109.7 . .
C12 C16 H16B 109.7 . .
H16A C16 H16B 108.2 . .
C12 C17 C13 108.1(6) . .
C12 C17 H17A 110.1 . .
C12 C17 H17B 110.1 . .
C13 C17 H17A 110.1 . .
C13 C17 H17B 110.1 . .
H17A C17 H17B 108.4 . .
C10 C18 H18A 109.7 . .
C10 C18 H18B 109.7 . .
C12 C18 C10 109.7(5) . .
C12 C18 H18A 109.7 . .
C12 C18 H18B 109.7 . .
H18A C18 H18B 108.2 . .
C11 C19 C13 108.8(6) . .
C11 C19 H19A 109.9 . .
C11 C19 H19B 109.9 . .
C13 C19 H19A 109.9 . .
C13 C19 H19B 109.9 . .
H19A C19 H19B 108.3 . .
C8 C20 H20A 109.5 . .
C8 C20 H20B 109.5 . .
C8 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O2 U2 Se2 81.90(9) 2_765 .
O2 U2 Se2 81.90(9) . .
O2 U2 Se2 81.90(9) 3_675 .
O2 U2 O2 118.05(4) . 3_675
O2 U2 O2 118.05(4) 2_765 3_675
O2 U2 O2 118.05(4) 2_765 .
O2 U2 N2 136.23(13) . 3_675
O2 U2 N2 85.04(14) 3_675 .
O2 U2 N2 85.05(14) . 2_765
O2 U2 N2 72.04(13) 3_675 3_675
O2 U2 N2 72.04(13) 2_765 2_765
O2 U2 N2 136.23(13) 2_765 .
O2 U2 N2 136.23(13) 3_675 2_765
O2 U2 N2 72.04(13) . .
O2 U2 N2 85.05(14) 2_765 3_675
N2 U2 Se2 140.76(9) 2_765 .
N2 U2 Se2 140.76(9) . .
N2 U2 Se2 140.76(9) 3_675 .
N2 U2 N2 66.43(15) 2_765 3_675
N2 U2 N2 66.43(15) 2_765 .
N2 U2 N2 66.43(15) 3_675 .
U2 Se2 H2 109.5 . .
C25 O2 U2 148.2(3) . .
C21 N2 U2 106.9(3) . .
C21 N2 C22 110.4(4) . .
C21 N2 C23 107.8(4) . .
C22 N2 U2 115.0(3) . .
C22 N2 C23 110.4(4) . .
C23 N2 U2 106.0(3) . .
N2 C21 H21A 109.1 . .
N2 C21 H21B 109.1 . .
N2 C21 C22 112.4(4) . 3_675
H21A C21 H21B 107.9 . .
C22 C21 H21A 109.1 3_675 .
C22 C21 H21B 109.1 3_675 .
N2 C22 C21 113.3(4) . 2_765
N2 C22 H22A 108.9 . .
N2 C22 H22B 108.9 . .
C21 C22 H22A 108.9 2_765 .
C21 C22 H22B 108.9 2_765 .
H22A C22 H22B 107.7 . .
N2 C23 H23A 108.7 . .
N2 C23 H23B 108.7 . .
N2 C23 C24 114.3(4) . .
H23A C23 H23B 107.6 . .
C24 C23 H23A 108.7 . .
C24 C23 H23B 108.7 . .
C25 C24 C23 119.8(5) . .
C29 C24 C23 119.8(5) . .
C29 C24 C25 120.4(5) . .
O2 C25 C24 116.8(5) . .
O2 C25 C26 123.6(5) . .
C24 C25 C26 119.6(5) . .
C25 C26 C30 121.1(5) . .
C27 C26 C25 117.3(5) . .
C27 C26 C30 121.5(5) . .
C26 C27 H27 117.9 . .
C28 C27 C26 124.2(6) . .
C28 C27 H27 117.9 . .
C27 C28 C40 122.1(6) . .
C29 C28 C27 117.3(5) . .
C29 C28 C40 120.7(6) . .
C24 C29 H29 119.4 . .
C28 C29 C24 121.1(5) . .
C28 C29 H29 119.4 . .
C26 C30 C34 112.3(5) . .
C26 C30 C35 111.5(5) . .
C26 C30 C38 108.6(4) . .
C34 C30 C35 107.4(5) . .
C34 C30 C38 109.2(4) . .
C38 C30 C35 107.7(5) . .
C34 C31 H31 109.4 . .
C34 C31 C36 109.4(5) . .
C36 C31 H31 109.4 . .
C39 C31 H31 109.4 . .
C39 C31 C34 110.3(5) . .
C39 C31 C36 108.8(5) . .
C36 C32 H32 109.4 . .
C36 C32 C37 109.1(5) . .
C36 C32 C38 110.0(5) . .
C37 C32 H32 109.4 . .
C37 C32 C38 109.7(5) . .
C38 C32 H32 109.4 . .
C35 C33 H33 109.3 . .
C35 C33 C37 109.9(6) . .
C35 C33 C39 110.1(5) . .
C37 C33 H33 109.3 . .
C37 C33 C39 108.9(6) . .
C39 C33 H33 109.3 . .
C30 C34 H34A 109.5 . .
C30 C34 H34B 109.5 . .
C31 C34 C30 110.6(5) . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 108.1 . .
C30 C35 H35A 109.5 . .
C30 C35 H35B 109.5 . .
C33 C35 C30 110.9(5) . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 108.0 . .
C31 C36 H36A 109.7 . .
C31 C36 H36B 109.7 . .
C32 C36 C31 109.9(5) . .
C32 C36 H36A 109.7 . .
C32 C36 H36B 109.7 . .
H36A C36 H36B 108.2 . .
C32 C37 C33 109.2(5) . .
C32 C37 H37A 109.8 . .
C32 C37 H37B 109.8 . .
C33 C37 H37A 109.8 . .
C33 C37 H37B 109.8 . .
H37A C37 H37B 108.3 . .
C30 C38 H38A 109.6 . .
C30 C38 H38B 109.6 . .
C32 C38 C30 110.3(5) . .
C32 C38 H38A 109.6 . .
C32 C38 H38B 109.6 . .
H38A C38 H38B 108.1 . .
C31 C39 C33 109.0(5) . .
C31 C39 H39A 109.9 . .
C31 C39 H39B 109.9 . .
C33 C39 H39A 109.9 . .
C33 C39 H39B 109.9 . .
H39A C39 H39B 108.3 . .
C28 C40 H40A 109.5 . .
C28 C40 H40B 109.5 . .
C28 C40 H40C 109.5 . .
H40A C40 H40B 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C104 O100 C101 102.0(14) . .
O100 C101 H10A 111.6 . .
O100 C101 H10B 111.6 . .
H10A C101 H10B 109.4 . .
C102 C101 O100 101.1(15) . .
C102 C101 H10A 111.6 . .
C102 C101 H10B 111.6 . .
C101 C102 H10C 110.8 . .
C101 C102 H10D 110.8 . .
C101 C102 C103 104.6(17) . .
H10C C102 H10D 108.9 . .
C103 C102 H10C 110.8 . .
C103 C102 H10D 110.8 . .
C102 C103 H10E 112.5 . .
C102 C103 H10F 112.5 . .
H10E C103 H10F 110.0 . .
C104 C103 C102 96.4(16) . .
C104 C103 H10E 112.5 . .
C104 C103 H10F 112.5 . .
O100 C104 H10G 111.3 . .
O100 C104 H10H 111.3 . .
C103 C104 O100 102.2(15) . .
C103 C104 H10G 111.3 . .
C103 C104 H10H 111.3 . .
H10G C104 H10H 109.2 . .
C201 O200 C204 106.3(16) . .
O200 C201 H20D 111.2 . .
O200 C201 H20E 111.2 . .
H20D C201 H20E 109.1 . .
C202 C201 O200 102.9(17) . .
C202 C201 H20D 111.2 . .
C202 C201 H20E 111.2 . .
C201 C202 H20F 110.8 . .
C201 C202 H20G 110.8 . .
C201 C202 C203 104.6(16) . .
H20F C202 H20G 108.9 . .
C203 C202 H20F 110.8 . .
C203 C202 H20G 110.8 . .
C202 C203 H20H 110.3 . .
C202 C203 H20I 110.3 . .
H20H C203 H20I 108.6 . .
C204 C203 C202 107.0(16) . .
C204 C203 H20H 110.3 . .
C204 C203 H20I 110.3 . .
O200 C204 H20J 110.6 . .
O200 C204 H20K 110.6 . .
C203 C204 O200 105.7(16) . .
C203 C204 H20J 110.6 . .
C203 C204 H20K 110.6 . .
H20J C204 H20K 108.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 Se1 2.9156(14) .
U1 O1 2.164(4) .
U1 O1 2.164(4) 2_655
U1 O1 2.164(4) 3_665
U1 N1 2.662(5) .
U1 N1 2.662(5) 3_665
U1 N1 2.662(5) 2_655
Se1 H1 0.8400 .
O1 C5 1.348(6) .
N1 C1 1.479(7) .
N1 C2 1.501(8) .
N1 C3 1.501(7) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C1 C2 1.527(8) 3_665
C2 C1 1.527(8) 2_655
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C3 C4 1.501(8) .
C4 C5 1.403(8) .
C4 C9 1.395(8) .
C5 C6 1.416(8) .
C6 C7 1.399(8) .
C6 C10 1.524(8) .
C7 H7 0.9500 .
C7 C8 1.391(9) .
C8 C9 1.390(9) .
C8 C20 1.504(8) .
C9 H9 0.9500 .
C10 C14 1.549(9) .
C10 C15 1.551(8) .
C10 C18 1.554(9) .
C11 H11 1.0000 .
C11 C14 1.531(10) .
C11 C16 1.499(12) .
C11 C19 1.532(10) .
C12 H12 1.0000 .
C12 C16 1.520(11) .
C12 C17 1.530(10) .
C12 C18 1.517(9) .
C13 H13 1.0000 .
C13 C15 1.530(9) .
C13 C17 1.531(11) .
C13 C19 1.537(11) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
U2 Se2 2.9006(11) .
U2 O2 2.173(4) 2_765
U2 O2 2.173(4) .
U2 O2 2.173(4) 3_675
U2 N2 2.629(4) .
U2 N2 2.629(4) 3_675
U2 N2 2.629(4) 2_765
Se2 H2 0.8400 .
O2 C25 1.357(6) .
N2 C21 1.474(7) .
N2 C22 1.489(7) .
N2 C23 1.493(7) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C21 C22 1.518(8) 3_675
C22 C21 1.518(8) 2_765
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C23 C24 1.497(8) .
C24 C25 1.407(8) .
C24 C29 1.396(8) .
C25 C26 1.416(8) .
C26 C27 1.392(8) .
C26 C30 1.539(8) .
C27 H27 0.9500 .
C27 C28 1.392(9) .
C28 C29 1.389(9) .
C28 C40 1.509(9) .
C29 H29 0.9500 .
C30 C34 1.548(8) .
C30 C35 1.553(8) .
C30 C38 1.551(8) .
C31 H31 1.0000 .
C31 C34 1.533(9) .
C31 C36 1.542(8) .
C31 C39 1.527(9) .
C32 H32 1.0000 .
C32 C36 1.522(9) .
C32 C37 1.532(8) .
C32 C38 1.538(8) .
C33 H33 1.0000 .
C33 C35 1.527(9) .
C33 C37 1.534(8) .
C33 C39 1.538(11) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
O100 C101 1.566(19) .
O100 C104 1.520(19) .
C101 H10A 0.9900 .
C101 H10B 0.9900 .
C101 C102 1.367(16) .
C102 H10C 0.9900 .
C102 H10D 0.9900 .
C102 C103 1.457(18) .
C103 H10E 0.9900 .
C103 H10F 0.9900 .
C103 C104 1.454(16) .
C104 H10G 0.9900 .
C104 H10H 0.9900 .
O200 C201 1.47(2) .
O200 C204 1.47(2) .
C201 H20D 0.9900 .
C201 H20E 0.9900 .
C201 C202 1.434(17) .
C202 H20F 0.9900 .
C202 H20G 0.9900 .
C202 C203 1.460(19) .
C203 H20H 0.9900 .
C203 H20I 0.9900 .
C203 C204 1.428(17) .
C204 H20J 0.9900 .
C204 H20K 0.9900 .
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 O1 C5 C4 9.4(11) .
U1 O1 C5 C6 -168.7(5) .
U1 N1 C1 C2 -59.3(5) 3_665
U1 N1 C2 C1 -11.3(6) 2_655
U1 N1 C3 C4 74.7(5) .
O1 C5 C6 C7 178.0(5) .
O1 C5 C6 C10 -4.0(9) .
N1 C3 C4 C5 -56.0(8) .
N1 C3 C4 C9 127.7(6) .
C1 N1 C2 C1 -132.4(5) 2_655
C1 N1 C3 C4 -171.2(5) .
C2 N1 C1 C2 66.7(6) 3_665
C2 N1 C3 C4 -51.1(7) .
C3 N1 C1 C2 -173.7(5) 3_665
C3 N1 C2 C1 109.7(5) 2_655
C3 C4 C5 O1 6.8(8) .
C3 C4 C5 C6 -175.0(6) .
C3 C4 C9 C8 175.8(6) .
C4 C5 C6 C7 0.0(9) .
C4 C5 C6 C10 177.9(6) .
C5 C4 C9 C8 -0.5(10) .
C5 C6 C7 C8 -2.1(10) .
C5 C6 C10 C14 64.1(7) .
C5 C6 C10 C15 -177.4(6) .
C5 C6 C10 C18 -58.1(7) .
C6 C7 C8 C9 2.7(10) .
C6 C7 C8 C20 -179.5(7) .
C6 C10 C14 C11 -177.7(5) .
C6 C10 C15 C13 -179.8(6) .
C6 C10 C18 C12 176.6(5) .
C7 C6 C10 C14 -118.1(6) .
C7 C6 C10 C15 0.3(8) .
C7 C6 C10 C18 119.7(6) .
C7 C8 C9 C4 -1.4(10) .
C9 C4 C5 O1 -176.9(5) .
C9 C4 C5 C6 1.2(9) .
C10 C6 C7 C8 -180.0(6) .
C14 C10 C15 C13 -59.2(7) .
C14 C10 C18 C12 54.4(6) .
C14 C11 C16 C12 -60.4(8) .
C14 C11 C19 C13 59.7(8) .
C15 C10 C14 C11 60.3(7) .
C15 C10 C18 C12 -60.7(6) .
C15 C13 C17 C12 59.9(8) .
C15 C13 C19 C11 -59.3(8) .
C16 C11 C14 C10 58.2(7) .
C16 C11 C19 C13 -60.7(8) .
C16 C12 C17 C13 60.2(8) .
C16 C12 C18 C10 -57.9(7) .
C17 C12 C16 C11 -60.0(8) .
C17 C12 C18 C10 64.2(7) .
C17 C13 C15 C10 -59.6(7) .
C17 C13 C19 C11 61.5(8) .
C18 C10 C14 C11 -55.1(7) .
C18 C10 C15 C13 58.4(7) .
C18 C12 C16 C11 61.4(7) .
C18 C12 C17 C13 -62.3(8) .
C19 C11 C14 C10 -62.1(8) .
C19 C11 C16 C12 59.6(8) .
C19 C13 C15 C10 60.4(7) .
C19 C13 C17 C12 -60.9(7) .
C20 C8 C9 C4 -179.1(7) .
U2 O2 C25 C24 -17.9(10) .
U2 O2 C25 C26 160.7(5) .
U2 N2 C21 C22 57.6(5) 3_675
U2 N2 C22 C21 10.4(5) 2_765
U2 N2 C23 C24 -78.2(4) .
O2 C25 C26 C27 -175.0(5) .
O2 C25 C26 C30 9.7(8) .
N2 C23 C24 C25 58.6(7) .
N2 C23 C24 C29 -122.1(6) .
C21 N2 C22 C21 131.4(5) 2_765
C21 N2 C23 C24 167.6(4) .
C22 N2 C21 C22 -68.1(6) 3_675
C22 N2 C23 C24 47.0(6) .
C23 N2 C21 C22 171.2(4) 3_675
C23 N2 C22 C21 -109.6(5) 2_765
C23 C24 C25 O2 -4.6(8) .
C23 C24 C25 C26 176.8(5) .
C23 C24 C29 C28 -179.8(6) .
C24 C25 C26 C27 3.5(8) .
C24 C25 C26 C30 -171.8(5) .
C25 C24 C29 C28 -0.5(9) .
C25 C26 C27 C28 -1.6(9) .
C25 C26 C30 C34 -60.7(7) .
C25 C26 C30 C35 178.7(5) .
C25 C26 C30 C38 60.2(7) .
C26 C27 C28 C29 -1.3(10) .
C26 C27 C28 C40 179.1(6) .
C26 C30 C34 C31 178.3(4) .
C26 C30 C35 C33 -177.8(5) .
C26 C30 C38 C32 179.9(5) .
C27 C26 C30 C34 124.2(6) .
C27 C26 C30 C35 3.6(7) .
C27 C26 C30 C38 -114.9(6) .
C27 C28 C29 C24 2.4(9) .
C29 C24 C25 O2 176.1(5) .
C29 C24 C25 C26 -2.5(8) .
C30 C26 C27 C28 173.7(6) .
C34 C30 C35 C33 58.7(6) .
C34 C30 C38 C32 -57.4(6) .
C34 C31 C36 C32 60.0(6) .
C34 C31 C39 C33 -59.3(7) .
C35 C30 C34 C31 -58.6(6) .
C35 C30 C38 C32 58.9(6) .
C35 C33 C37 C32 -59.6(7) .
C35 C33 C39 C31 59.1(7) .
C36 C31 C34 C30 -59.1(6) .
C36 C31 C39 C33 60.7(7) .
C36 C32 C37 C33 -60.4(6) .
C36 C32 C38 C30 59.1(6) .
C37 C32 C36 C31 60.2(6) .
C37 C32 C38 C30 -60.8(6) .
C37 C33 C35 C30 59.9(7) .
C37 C33 C39 C31 -61.4(7) .
C38 C30 C34 C31 57.8(6) .
C38 C30 C35 C33 -58.8(6) .
C38 C32 C36 C31 -60.1(6) .
C38 C32 C37 C33 60.0(7) .
C39 C31 C34 C30 60.5(6) .
C39 C31 C36 C32 -60.5(6) .
C39 C33 C35 C30 -60.1(6) .
C39 C33 C37 C32 61.1(7) .
C40 C28 C29 C24 -178.0(6) .
O100 C101 C102 C103 -44(2) .
C101 O100 C104 C103 23(2) .
C101 C102 C103 C104 59(2) .
C102 C103 C104 O100 -47(2) .
C104 O100 C101 C102 12(2) .
O200 C201 C202 C203 37(3) .
C201 O200 C204 C203 13(3) .
C201 C202 C203 C204 -30(3) .
C202 C203 C204 O200 10(3) .
C204 O200 C201 C202 -31(3) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.052 0.849 0.109 7.6 -0.9
2 0.151 0.203 0.109 7.6 -0.9
3 0.797 0.948 0.109 7.6 -0.9
4 0.667 0.333 0.330 138.1 68.7
5 0.203 0.052 0.609 7.6 -0.7
6 0.849 0.797 0.609 7.6 -0.8
7 0.948 0.151 0.609 7.6 -0.8
8 0.333 0.667 0.830 138.0 71.9
