#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:19:20 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223754 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/94/7049439.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_7049439
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_formula_moiety         'C60 H79 N3 O3 Te U, 3(C1 H2 Cl2)'
_chemical_formula_sum            'C63 H85 Cl6 N3 O3 Te U'
_chemical_formula_weight         1510.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-01-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-01-25 deposited with the CCDC.    2019-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.534(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3450(4)
_cell_length_b                   25.1895(11)
_cell_length_c                   23.6311(9)
_cell_measurement_reflns_used    9627
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      2.29
_cell_volume                     6157.7(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(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_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  0.0916
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            110112
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.128
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.408
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0796 before and 0.0598 after correction.
The Ratio of minimum to maximum transmission is 0.8206.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.317
_refine_diff_density_min         -3.020
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         12556
_refine_ls_number_restraints     219
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0597
_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)+(0.0502P)²+67.7713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1386
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9464
_reflns_number_total             12556
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt00530g2.cif
_cod_data_source_block           mr1528
_cod_depositor_comments
'Adding full bibliography for 7049435--7049440.cif.'
_cod_database_code               7049439
_shelx_shelxl_version_number     2016/6
_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   0.822
_shelx_estimated_absorpt_t_min   0.508
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9966(4)
 0.0034(4)
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, All Te(H) groups
3. Uiso/Uaniso restraints and constraints
C1 \\sim C6 \\sim N1: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01
C100 \\sim Cl11 \\sim Cl12 \\sim C101 \\sim Cl13 \\sim Cl14: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C200 \\sim Cl21 \\sim Cl22 \\sim C201 \\sim Cl23 \\sim Cl24: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C300 \\sim Cl31 \\sim Cl32 \\sim C301 \\sim Cl33 \\sim Cl34: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N1) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
Uanis(Cl31) \\sim Ueq, Uanis(Cl32) \\sim Ueq, Uanis(Cl33) \\sim Ueq,
Uanis(Cl34) \\sim Ueq, Uanis(Cl24) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Same fragment restrains
{C100, Cl11, Cl12} sigma for 1-2: 0.02, 1-3: 0.04
as
{C101, Cl13, Cl14}
{C100, Cl11, Cl12} sigma for 1-2: 0.02, 1-3: 0.04
as
{C200, Cl21, Cl22}
{C100, Cl11, Cl12} sigma for 1-2: 0.02, 1-3: 0.04
as
{C201, Cl23, Cl24}
{C100, Cl11, Cl12} sigma for 1-2: 0.02, 1-3: 0.04
as
{C300, Cl31, Cl32}
{C100, Cl11, Cl12} sigma for 1-2: 0.02, 1-3: 0.04
as
{C301, Cl33, Cl34}
5. Others
 Sof(C301)=Sof(H30C)=Sof(H30D)=Sof(Cl33)=Sof(Cl34)=1-FVAR(1)
 Sof(C300)=Sof(H30A)=Sof(H30B)=Sof(Cl31)=Sof(Cl32)=FVAR(1)
 Sof(C201)=Sof(H20E)=Sof(H20F)=Sof(Cl23)=Sof(Cl24)=1-FVAR(2)
 Sof(C200)=Sof(H20C)=Sof(H20D)=Sof(Cl21)=Sof(Cl22)=FVAR(2)
 Sof(C101)=Sof(H10C)=Sof(H10D)=Sof(Cl13)=Sof(Cl14)=1-FVAR(3)
 Sof(C100)=Sof(H10A)=Sof(H10B)=Sof(Cl11)=Sof(Cl12)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C33(H33), C34(H34), C35(H35), C51(H51),
 C52(H52), C53(H53)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
 C22(H22A,H22B), C23(H23A,H23B), C25(H25A,H25B), C36(H36A,H36B), C37(H37A,H37B),
  C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C43(H43A,
 H43B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B),
 C58(H58A,H58B), C59(H59A,H59B), C100(H10A,H10B), C101(H10C,H10D), C200(H20C,
 H20D), C201(H20E,H20F), C300(H30A,H30B), C301(H30C,H30D)
6.c Me refined with riding coordinates:
 C24(H24A,H24B,H24C), C42(H42A,H42B,H42C), C60(H60A,H60B,H60C)
6.d Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C29(H29), C31(H31), C47(H47), C49(H49)
6.e Idealised tetrahedral OH refined as rotating group:
 Te1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.14029(2) 0.18919(2) 0.35297(2) 0.01569(9) Uani 1 1 d . . . . .
Te1 Te -0.15178(6) 0.16013(3) 0.32492(3) 0.03208(16) Uani 1 1 d . . . . .
H1 H -0.166373 0.128660 0.334724 0.048 Uiso 1 1 calc GR . . . .
O1 O 0.1109(5) 0.1409(2) 0.4278(2) 0.0166(11) Uani 1 1 d . . . . .
O2 O 0.0512(5) 0.2659(2) 0.3393(2) 0.0214(12) Uani 1 1 d . . . . .
O3 O 0.1898(5) 0.1497(2) 0.2749(2) 0.0205(12) Uani 1 1 d . . . . .
N1 N 0.3659(6) 0.1543(3) 0.3895(3) 0.0233(13) Uani 1 1 d . U . . .
N2 N 0.2586(6) 0.2564(3) 0.4200(3) 0.0227(15) Uani 1 1 d . . . . .
N3 N 0.3433(6) 0.2387(3) 0.3066(3) 0.0240(16) Uani 1 1 d . . . . .
C1 C 0.4200(7) 0.1843(4) 0.4392(3) 0.0267(16) Uani 1 1 d . U . . .
H1A H 0.497385 0.204259 0.427139 0.032 Uiso 1 1 calc R . . . .
H1B H 0.447328 0.158741 0.468815 0.032 Uiso 1 1 calc R . . . .
C2 C 0.3222(8) 0.2227(4) 0.4639(3) 0.027(2) Uani 1 1 d . . . . .
H2A H 0.255249 0.202342 0.484201 0.033 Uiso 1 1 calc R . . . .
H2B H 0.366527 0.245946 0.491766 0.033 Uiso 1 1 calc R . . . .
C3 C 0.3541(8) 0.2934(4) 0.3940(4) 0.027(2) Uani 1 1 d . . . . .
H3A H 0.442380 0.283002 0.406096 0.033 Uiso 1 1 calc R . . . .
H3B H 0.337966 0.329838 0.407851 0.033 Uiso 1 1 calc R . . . .
C4 C 0.3464(7) 0.2932(4) 0.3294(3) 0.0248(19) Uani 1 1 d . . . . .
H4A H 0.267646 0.312324 0.316923 0.030 Uiso 1 1 calc R . . . .
H4B H 0.422239 0.312127 0.314048 0.030 Uiso 1 1 calc R . . . .
C5 C 0.4718(7) 0.2110(4) 0.3164(4) 0.031(2) Uani 1 1 d . . . . .
H5A H 0.518228 0.208471 0.280066 0.037 Uiso 1 1 calc R . . . .
H5B H 0.525349 0.232524 0.342703 0.037 Uiso 1 1 calc R . . . .
C6 C 0.4557(8) 0.1560(4) 0.3407(3) 0.0267(16) Uani 1 1 d . U . . .
H6A H 0.422772 0.132114 0.310619 0.032 Uiso 1 1 calc R . . . .
H6B H 0.541379 0.142598 0.353049 0.032 Uiso 1 1 calc R . . . .
C7 C 0.3510(7) 0.0968(4) 0.4047(3) 0.0240(19) Uani 1 1 d . . . . .
H7A H 0.437981 0.080610 0.407310 0.029 Uiso 1 1 calc R . . . .
H7B H 0.303628 0.078769 0.373540 0.029 Uiso 1 1 calc R . . . .
C8 C 0.2811(7) 0.0864(3) 0.4591(3) 0.0171(16) Uani 1 1 d . . . . .
C9 C 0.1581(7) 0.1076(3) 0.4679(3) 0.0156(16) Uani 1 1 d . . . . .
C10 C 0.0879(7) 0.0937(3) 0.5172(3) 0.0140(15) Uani 1 1 d . . . . .
C11 C 0.1500(7) 0.0591(3) 0.5553(3) 0.0153(15) Uani 1 1 d . . . . .
H11 H 0.104508 0.048948 0.588357 0.018 Uiso 1 1 calc R . . . .
C12 C 0.2733(7) 0.0388(3) 0.5480(3) 0.0164(16) Uani 1 1 d . . . . .
C13 C 0.3385(7) 0.0534(3) 0.4991(3) 0.0183(16) Uani 1 1 d . . . . .
H13 H 0.423553 0.040532 0.493017 0.022 Uiso 1 1 calc R . . . .
C14 C -0.0468(7) 0.1160(3) 0.5293(3) 0.0165(16) Uani 1 1 d . . . . .
C15 C -0.2749(7) 0.1264(4) 0.4918(3) 0.0248(19) Uani 1 1 d . . . . .
H15 H -0.334319 0.117751 0.459488 0.030 Uiso 1 1 calc R . . . .
C16 C -0.1722(7) 0.2007(3) 0.5463(3) 0.0204(18) Uani 1 1 d . . . . .
H16 H -0.164804 0.240099 0.549818 0.024 Uiso 1 1 calc R . . . .
C17 C -0.2381(7) 0.1174(3) 0.5954(3) 0.0245(18) Uani 1 1 d . . . . .
H17 H -0.272898 0.102370 0.631370 0.029 Uiso 1 1 calc R . . . .
C18 C -0.1410(7) 0.1017(3) 0.4806(3) 0.0190(17) Uani 1 1 d . . . . .
H18A H -0.149158 0.062668 0.477652 0.023 Uiso 1 1 calc R . . . .
H18B H -0.106918 0.115268 0.444360 0.023 Uiso 1 1 calc R . . . .
C19 C -0.1044(7) 0.0937(3) 0.5844(3) 0.0172(16) Uani 1 1 d . . . . .
H19A H -0.111461 0.054645 0.581514 0.021 Uiso 1 1 calc R . . . .
H19B H -0.045880 0.102143 0.616552 0.021 Uiso 1 1 calc R . . . .
C20 C -0.2627(7) 0.1869(4) 0.4969(3) 0.0251(18) Uani 1 1 d . . . . .
H20A H -0.228076 0.201719 0.461348 0.030 Uiso 1 1 calc R . . . .
H20B H -0.348947 0.202693 0.503365 0.030 Uiso 1 1 calc R . . . .
C21 C -0.2259(7) 0.1775(3) 0.6012(3) 0.0219(18) Uani 1 1 d . . . . .
H21A H -0.167329 0.186203 0.633216 0.026 Uiso 1 1 calc R . . . .
H21B H -0.311715 0.193114 0.608973 0.026 Uiso 1 1 calc R . . . .
C22 C -0.0389(7) 0.1769(3) 0.5354(3) 0.0179(17) Uani 1 1 d . . . . .
H22A H 0.020072 0.185987 0.567148 0.022 Uiso 1 1 calc R . . . .
H22B H -0.003031 0.192348 0.500356 0.022 Uiso 1 1 calc R . . . .
C23 C -0.3307(7) 0.1038(4) 0.5462(3) 0.0261(19) Uani 1 1 d . . . . .
H23A H -0.340172 0.064779 0.542894 0.031 Uiso 1 1 calc R . . . .
H23B H -0.417040 0.119251 0.553218 0.031 Uiso 1 1 calc R . . . .
C24 C 0.3342(8) 0.0037(3) 0.5921(3) 0.0233(18) Uani 1 1 d . . . . .
H24A H 0.420689 -0.006852 0.579839 0.035 Uiso 1 1 calc R . . . .
H24B H 0.340845 0.023060 0.627968 0.035 Uiso 1 1 calc R . . . .
H24C H 0.280753 -0.028036 0.597264 0.035 Uiso 1 1 calc R . . . .
C25 C 0.1485(8) 0.2875(4) 0.4463(3) 0.029(2) Uani 1 1 d . . . . .
H25A H 0.079559 0.262114 0.456688 0.034 Uiso 1 1 calc R . . . .
H25B H 0.180761 0.303995 0.481679 0.034 Uiso 1 1 calc R . . . .
C26 C 0.0901(8) 0.3297(3) 0.4103(3) 0.0204(17) Uani 1 1 d . . . . .
C27 C 0.0357(7) 0.3169(3) 0.3573(3) 0.0211(17) Uani 1 1 d . . . . .
C28 C -0.0302(8) 0.3557(3) 0.3252(3) 0.0241(18) Uani 1 1 d . . . . .
C29 C -0.0348(9) 0.4066(4) 0.3481(4) 0.031(2) Uani 1 1 d . . . . .
H29 H -0.077691 0.433557 0.326988 0.037 Uiso 1 1 calc R . . . .
C30 C 0.0200(9) 0.4204(4) 0.4003(4) 0.033(2) Uani 1 1 d . . . . .
C31 C 0.0844(9) 0.3806(4) 0.4306(4) 0.032(2) Uani 1 1 d . . . . .
H31 H 0.124778 0.388969 0.465743 0.038 Uiso 1 1 calc R . . . .
C32 C -0.1000(7) 0.3425(3) 0.2694(3) 0.0213(17) Uani 1 1 d . . . . .
C33 C -0.2798(8) 0.2879(4) 0.2254(3) 0.029(2) Uani 1 1 d . . . . .
H33 H -0.348447 0.261154 0.233714 0.035 Uiso 1 1 calc R . . . .
C34 C -0.0796(7) 0.3048(4) 0.1699(3) 0.0244(18) Uani 1 1 d . . . . .
H34 H -0.017501 0.289338 0.142222 0.029 Uiso 1 1 calc R . . . .
C35 C -0.2355(8) 0.3780(4) 0.1875(4) 0.033(2) Uani 1 1 d . . . . .
H35 H -0.275288 0.410783 0.171082 0.039 Uiso 1 1 calc R . . . .
C36 C -0.2094(7) 0.3020(4) 0.2803(3) 0.027(2) Uani 1 1 d . . . . .
H36A H -0.172276 0.269347 0.297282 0.032 Uiso 1 1 calc R . . . .
H36B H -0.271534 0.317164 0.307475 0.032 Uiso 1 1 calc R . . . .
C37 C -0.1635(8) 0.3923(4) 0.2421(3) 0.029(2) Uani 1 1 d . . . . .
H37A H -0.224630 0.408406 0.269121 0.034 Uiso 1 1 calc R . . . .
H37B H -0.095783 0.418921 0.233739 0.034 Uiso 1 1 calc R . . . .
C38 C -0.1846(8) 0.2640(4) 0.1832(4) 0.029(2) Uani 1 1 d . . . . .
H38A H -0.144674 0.231671 0.199576 0.035 Uiso 1 1 calc R . . . .
H38B H -0.230914 0.253916 0.148022 0.035 Uiso 1 1 calc R . . . .
C39 C -0.1419(8) 0.3543(4) 0.1447(4) 0.031(2) Uani 1 1 d . . . . .
H39A H -0.189123 0.344976 0.109455 0.037 Uiso 1 1 calc R . . . .
H39B H -0.074422 0.380617 0.135333 0.037 Uiso 1 1 calc R . . . .
C40 C -0.0069(7) 0.3190(3) 0.2254(3) 0.0198(17) Uani 1 1 d . . . . .
H40A H 0.034438 0.286723 0.241150 0.024 Uiso 1 1 calc R . . . .
H40B H 0.061933 0.345117 0.217231 0.024 Uiso 1 1 calc R . . . .
C41 C -0.3432(8) 0.3374(4) 0.2003(4) 0.038(2) Uani 1 1 d . . . . .
H41A H -0.405269 0.352676 0.227466 0.045 Uiso 1 1 calc R . . . .
H41B H -0.390702 0.328204 0.165084 0.045 Uiso 1 1 calc R . . . .
C42 C 0.0060(12) 0.4759(4) 0.4235(4) 0.050(3) Uani 1 1 d . . . . .
H42A H 0.050268 0.478352 0.460224 0.075 Uiso 1 1 calc R . . . .
H42B H 0.044568 0.501315 0.397107 0.075 Uiso 1 1 calc R . . . .
H42C H -0.085850 0.484181 0.428092 0.075 Uiso 1 1 calc R . . . .
C43 C 0.3154(8) 0.2434(3) 0.2444(3) 0.0231(18) Uani 1 1 d . . . . .
H43A H 0.376084 0.269598 0.228246 0.028 Uiso 1 1 calc R . . . .
H43B H 0.226958 0.257853 0.239494 0.028 Uiso 1 1 calc R . . . .
C44 C 0.3249(7) 0.1927(4) 0.2104(3) 0.0244(18) Uani 1 1 d . . . . .
C45 C 0.2569(8) 0.1475(4) 0.2265(3) 0.0248(19) Uani 1 1 d . . . . .
C46 C 0.2617(8) 0.1011(4) 0.1923(3) 0.0265(19) Uani 1 1 d . . . . .
C47 C 0.3313(8) 0.1045(4) 0.1417(4) 0.030(2) Uani 1 1 d . . . . .
H47 H 0.332336 0.074396 0.117402 0.036 Uiso 1 1 calc R . . . .
C48 C 0.3983(9) 0.1493(4) 0.1254(4) 0.033(2) Uani 1 1 d . . . . .
C49 C 0.3960(8) 0.1929(4) 0.1605(3) 0.027(2) Uani 1 1 d . . . . .
H49 H 0.443592 0.223747 0.150490 0.032 Uiso 1 1 calc R . . . .
C50 C 0.1926(8) 0.0494(4) 0.2091(3) 0.028(2) Uani 1 1 d . . . . .
C51 C -0.0225(9) 0.0052(4) 0.2292(5) 0.042(3) Uani 1 1 d . . . . .
H51 H -0.118096 0.011052 0.229796 0.050 Uiso 1 1 calc R . . . .
C52 C 0.1702(9) -0.0193(4) 0.2870(4) 0.033(2) Uani 1 1 d . . . . .
H52 H 0.201594 -0.029408 0.325652 0.040 Uiso 1 1 calc R . . . .
C53 C 0.1530(11) -0.0481(4) 0.1867(4) 0.048(3) Uani 1 1 d . . . . .
H53 H 0.172634 -0.077172 0.159310 0.057 Uiso 1 1 calc R . . . .
C54 C 0.0454(8) 0.0571(4) 0.2105(4) 0.034(2) Uani 1 1 d . . . . .
H54A H 0.013698 0.067442 0.172408 0.041 Uiso 1 1 calc R . . . .
H54B H 0.024091 0.086015 0.237159 0.041 Uiso 1 1 calc R . . . .
C55 C 0.2212(11) 0.0034(4) 0.1683(4) 0.041(2) Uani 1 1 d . . . . .
H55A H 0.315703 -0.002688 0.167187 0.049 Uiso 1 1 calc R . . . .
H55B H 0.191801 0.013210 0.129745 0.049 Uiso 1 1 calc R . . . .
C56 C 0.0245(9) -0.0097(4) 0.2882(4) 0.039(2) Uani 1 1 d . . . . .
H56A H -0.020273 -0.042224 0.301076 0.047 Uiso 1 1 calc R . . . .
H56B H 0.004728 0.019277 0.315087 0.047 Uiso 1 1 calc R . . . .
C57 C 0.1997(10) -0.0639(4) 0.2457(4) 0.041(2) Uani 1 1 d . . . . .
H57A H 0.155724 -0.096826 0.257753 0.049 Uiso 1 1 calc R . . . .
H57B H 0.293950 -0.070679 0.245213 0.049 Uiso 1 1 calc R . . . .
C58 C 0.2377(9) 0.0318(4) 0.2681(4) 0.031(2) Uani 1 1 d . . . . .
H58A H 0.219440 0.060380 0.295651 0.038 Uiso 1 1 calc R . . . .
H58B H 0.332360 0.025930 0.267847 0.038 Uiso 1 1 calc R . . . .
C59 C 0.0082(12) -0.0385(5) 0.1881(5) 0.053(3) Uani 1 1 d . . . . .
H59A H -0.023068 -0.028546 0.149811 0.063 Uiso 1 1 calc R . . . .
H59B H -0.036520 -0.071468 0.199507 0.063 Uiso 1 1 calc R . . . .
C60 C 0.4719(11) 0.1499(4) 0.0703(4) 0.044(3) Uani 1 1 d . . . . .
H60A H 0.462177 0.115461 0.051360 0.067 Uiso 1 1 calc R . . . .
H60B H 0.437585 0.177969 0.045716 0.067 Uiso 1 1 calc R . . . .
H60C H 0.563709 0.156539 0.078108 0.067 Uiso 1 1 calc R . . . .
C100 C 0.065(2) -0.1711(9) -0.0830(10) 0.101(5) Uani 0.726(7) 1 d D U P A 1
H10A H 0.135372 -0.197794 -0.083174 0.122 Uiso 0.726(7) 1 calc R . P A 1
H10B H 0.061728 -0.154912 -0.121115 0.122 Uiso 0.726(7) 1 calc R . P A 1
Cl11 Cl 0.1049(7) -0.1250(3) -0.0380(3) 0.117(3) Uani 0.726(7) 1 d D U P A 1
Cl12 Cl -0.0775(4) -0.20410(18) -0.0728(2) 0.0689(15) Uani 0.726(7) 1 d D U P A
1
C101 C -0.131(4) -0.173(3) -0.0667(13) 0.116(6) Uani 0.274(7) 1 d D U P A 2
H10C H -0.202723 -0.154644 -0.086264 0.139 Uiso 0.274(7) 1 calc R . P A 2
H10D H -0.137393 -0.211359 -0.076988 0.139 Uiso 0.274(7) 1 calc R . P A 2
Cl13 Cl -0.1531(18) -0.1682(8) 0.0007(9) 0.121(6) Uani 0.274(7) 1 d D U P A 2
Cl14 Cl 0.008(2) -0.1499(9) -0.0917(9) 0.117(5) Uani 0.274(7) 1 d D U P A 2
C200 C 0.1297(18) 0.4092(7) 0.7187(7) 0.056(4) Uani 0.658(18) 1 d D U P B 1
H20C H 0.041987 0.395562 0.710086 0.067 Uiso 0.658(18) 1 calc R . P B 1
H20D H 0.174018 0.381724 0.741732 0.067 Uiso 0.658(18) 1 calc R . P B 1
Cl21 Cl 0.1123(9) 0.4623(4) 0.7596(4) 0.0481(18) Uani 0.658(18) 1 d D U P B 1
Cl22 Cl 0.2098(5) 0.4134(4) 0.6560(3) 0.069(3) Uani 0.658(18) 1 d D U P B 1
C201 C 0.184(4) 0.4135(11) 0.6987(12) 0.068(5) Uani 0.342(18) 1 d D U P B 2
H20E H 0.125291 0.382949 0.692196 0.082 Uiso 0.342(18) 1 calc R . P B 2
H20F H 0.260933 0.400296 0.719309 0.082 Uiso 0.342(18) 1 calc R . P B 2
Cl23 Cl 0.110(2) 0.4566(9) 0.7386(9) 0.071(4) Uani 0.342(18) 1 d D U P B 2
Cl24 Cl 0.2305(16) 0.4379(8) 0.6350(8) 0.099(4) Uani 0.342(18) 1 d D U P B 2
C300 C -0.226(2) -0.1347(8) 0.0495(9) 0.098(6) Uani 0.537(7) 1 d D U P C 1
H30A H -0.312840 -0.118891 0.053147 0.117 Uiso 0.537(7) 1 calc R . P C 1
H30B H -0.193424 -0.127937 0.010831 0.117 Uiso 0.537(7) 1 calc R . P C 1
Cl31 Cl -0.2280(6) -0.1960(4) 0.0630(2) 0.088(3) Uani 0.537(7) 1 d D U P C 1
Cl32 Cl -0.1264(8) -0.1111(4) 0.0973(4) 0.112(3) Uani 0.537(7) 1 d D U P C 1
C301 C 0.145(4) 0.0217(11) -0.0179(17) 0.140(7) Uani 0.463(7) 1 d D U P C 2
H30C H 0.181464 0.007999 -0.053670 0.169 Uiso 0.463(7) 1 calc R . P C 2
H30D H 0.055492 0.032069 -0.027377 0.169 Uiso 0.463(7) 1 calc R . P C 2
Cl33 Cl 0.2159(13) 0.0775(6) -0.0110(6) 0.144(5) Uani 0.463(7) 1 d D U P C 2
Cl34 Cl 0.1259(17) -0.0317(8) 0.0190(7) 0.209(7) Uani 0.463(7) 1 d D U P C 2
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'
Te Te -0.5308 1.6751 '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'
Cl Cl 0.1484 0.1585 '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_3
O1 U1 Te1 84.29(13) .
O1 U1 N1 71.09(19) .
O1 U1 N2 86.4(2) .
O1 U1 N3 135.14(19) .
O2 U1 Te1 76.80(14) .
O2 U1 O1 123.98(19) .
O2 U1 N1 136.2(2) .
O2 U1 N2 73.0(2) .
O2 U1 N3 81.9(2) .
O3 U1 Te1 87.05(14) .
O3 U1 O1 118.2(2) .
O3 U1 O2 112.9(2) .
O3 U1 N1 84.8(2) .
O3 U1 N2 134.6(2) .
O3 U1 N3 70.9(2) .
N1 U1 Te1 146.21(15) .
N1 U1 N3 66.1(2) .
N2 U1 Te1 135.66(15) .
N2 U1 N1 67.0(2) .
N2 U1 N3 65.4(2) .
N3 U1 Te1 140.26(14) .
U1 Te1 H1 109.5 .
C9 O1 U1 149.9(4) .
C27 O2 U1 147.9(5) .
C45 O3 U1 150.8(6) .
C1 N1 U1 114.3(5) .
C6 N1 U1 107.1(4) .
C6 N1 C1 111.1(6) .
C6 N1 C7 106.3(6) .
C7 N1 U1 107.9(4) .
C7 N1 C1 109.8(6) .
C2 N2 U1 104.8(5) .
C2 N2 C3 110.6(6) .
C2 N2 C25 109.7(6) .
C3 N2 U1 117.5(5) .
C3 N2 C25 110.4(7) .
C25 N2 U1 103.5(4) .
C4 N3 U1 107.3(4) .
C4 N3 C5 110.9(7) .
C4 N3 C43 106.7(6) .
C5 N3 U1 114.3(5) .
C43 N3 U1 107.0(4) .
C43 N3 C5 110.3(6) .
N1 C1 H1A 109.2 .
N1 C1 H1B 109.2 .
N1 C1 C2 112.1(6) .
H1A C1 H1B 107.9 .
C2 C1 H1A 109.2 .
C2 C1 H1B 109.2 .
N2 C2 C1 112.8(6) .
N2 C2 H2A 109.0 .
N2 C2 H2B 109.0 .
C1 C2 H2A 109.0 .
C1 C2 H2B 109.0 .
H2A C2 H2B 107.8 .
N2 C3 H3A 109.1 .
N2 C3 H3B 109.1 .
N2 C3 C4 112.4(6) .
H3A C3 H3B 107.9 .
C4 C3 H3A 109.1 .
C4 C3 H3B 109.1 .
N3 C4 C3 111.7(7) .
N3 C4 H4A 109.3 .
N3 C4 H4B 109.3 .
C3 C4 H4A 109.3 .
C3 C4 H4B 109.3 .
H4A C4 H4B 108.0 .
N3 C5 H5A 109.1 .
N3 C5 H5B 109.1 .
H5A C5 H5B 107.9 .
C6 C5 N3 112.3(6) .
C6 C5 H5A 109.1 .
C6 C5 H5B 109.1 .
N1 C6 C5 113.2(7) .
N1 C6 H6A 108.9 .
N1 C6 H6B 108.9 .
C5 C6 H6A 108.9 .
C5 C6 H6B 108.9 .
H6A C6 H6B 107.7 .
N1 C7 H7A 108.5 .
N1 C7 H7B 108.5 .
N1 C7 C8 115.1(7) .
H7A C7 H7B 107.5 .
C8 C7 H7A 108.5 .
C8 C7 H7B 108.5 .
C9 C8 C7 120.4(6) .
C13 C8 C7 118.8(7) .
C13 C8 C9 120.8(7) .
O1 C9 C8 117.2(6) .
O1 C9 C10 122.8(6) .
C8 C9 C10 120.0(6) .
C9 C10 C14 122.3(6) .
C11 C10 C9 116.4(6) .
C11 C10 C14 121.3(6) .
C10 C11 H11 117.8 .
C12 C11 C10 124.4(7) .
C12 C11 H11 117.8 .
C11 C12 C13 117.3(7) .
C11 C12 C24 120.8(7) .
C13 C12 C24 121.9(7) .
C8 C13 C12 121.1(7) .
C8 C13 H13 119.5 .
C12 C13 H13 119.5 .
C10 C14 C18 110.2(6) .
C10 C14 C19 112.5(6) .
C10 C14 C22 109.5(6) .
C19 C14 C18 107.3(6) .
C19 C14 C22 107.6(6) .
C22 C14 C18 109.5(6) .
C18 C15 H15 109.1 .
C20 C15 H15 109.1 .
C20 C15 C18 109.9(6) .
C23 C15 H15 109.1 .
C23 C15 C18 109.9(7) .
C23 C15 C20 109.7(7) .
C20 C16 H16 109.6 .
C20 C16 C21 109.6(6) .
C21 C16 H16 109.6 .
C22 C16 H16 109.6 .
C22 C16 C20 109.3(6) .
C22 C16 C21 109.2(6) .
C19 C17 H17 109.3 .
C19 C17 C23 110.0(6) .
C21 C17 H17 109.3 .
C21 C17 C19 109.1(6) .
C21 C17 C23 109.8(7) .
C23 C17 H17 109.3 .
C14 C18 C15 109.9(6) .
C14 C18 H18A 109.7 .
C14 C18 H18B 109.7 .
C15 C18 H18A 109.7 .
C15 C18 H18B 109.7 .
H18A C18 H18B 108.2 .
C14 C19 H19A 109.4 .
C14 C19 H19B 109.4 .
C17 C19 C14 111.1(6) .
C17 C19 H19A 109.4 .
C17 C19 H19B 109.4 .
H19A C19 H19B 108.0 .
C15 C20 H20A 109.8 .
C15 C20 H20B 109.8 .
C16 C20 C15 109.6(7) .
C16 C20 H20A 109.8 .
C16 C20 H20B 109.8 .
H20A C20 H20B 108.2 .
C16 C21 H21A 109.8 .
C16 C21 H21B 109.8 .
C17 C21 C16 109.5(6) .
C17 C21 H21A 109.8 .
C17 C21 H21B 109.8 .
H21A C21 H21B 108.2 .
C14 C22 H22A 109.4 .
C14 C22 H22B 109.4 .
C16 C22 C14 111.0(6) .
C16 C22 H22A 109.4 .
C16 C22 H22B 109.4 .
H22A C22 H22B 108.0 .
C15 C23 C17 108.4(6) .
C15 C23 H23A 110.0 .
C15 C23 H23B 110.0 .
C17 C23 H23A 110.0 .
C17 C23 H23B 110.0 .
H23A C23 H23B 108.4 .
C12 C24 H24A 109.5 .
C12 C24 H24B 109.5 .
C12 C24 H24C 109.5 .
H24A C24 H24B 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
N2 C25 H25A 108.3 .
N2 C25 H25B 108.3 .
H25A C25 H25B 107.4 .
C26 C25 N2 116.0(6) .
C26 C25 H25A 108.3 .
C26 C25 H25B 108.3 .
C27 C26 C25 120.1(8) .
C31 C26 C25 119.3(8) .
C31 C26 C27 120.6(8) .
O2 C27 C26 116.5(7) .
O2 C27 C28 123.0(7) .
C26 C27 C28 120.4(8) .
C27 C28 C32 122.2(7) .
C29 C28 C27 116.7(8) .
C29 C28 C32 121.1(8) .
C28 C29 H29 118.1 .
C28 C29 C30 123.8(9) .
C30 C29 H29 118.1 .
C29 C30 C31 117.6(8) .
C29 C30 C42 120.7(9) .
C31 C30 C42 121.7(9) .
C26 C31 C30 120.9(8) .
C26 C31 H31 119.6 .
C30 C31 H31 119.6 .
C28 C32 C36 109.8(6) .
C28 C32 C37 112.0(7) .
C28 C32 C40 111.8(6) .
C36 C32 C37 107.2(7) .
C40 C32 C36 108.8(7) .
C40 C32 C37 107.1(6) .
C36 C33 H33 108.9 .
C36 C33 C38 109.8(7) .
C36 C33 C41 110.0(8) .
C38 C33 H33 108.9 .
C41 C33 H33 108.9 .
C41 C33 C38 110.2(7) .
C38 C34 H34 109.6 .
C38 C34 C40 108.7(6) .
C39 C34 H34 109.6 .
C39 C34 C38 109.3(7) .
C39 C34 C40 110.0(7) .
C40 C34 H34 109.6 .
C37 C35 H35 109.1 .
C37 C35 C39 110.2(7) .
C37 C35 C41 109.8(7) .
C39 C35 H35 109.1 .
C39 C35 C41 109.5(8) .
C41 C35 H35 109.1 .
C32 C36 H36A 109.5 .
C32 C36 H36B 109.5 .
C33 C36 C32 110.8(6) .
C33 C36 H36A 109.5 .
C33 C36 H36B 109.5 .
H36A C36 H36B 108.1 .
C32 C37 H37A 109.4 .
C32 C37 H37B 109.4 .
C35 C37 C32 111.1(7) .
C35 C37 H37A 109.4 .
C35 C37 H37B 109.4 .
H37A C37 H37B 108.0 .
C33 C38 H38A 109.8 .
C33 C38 H38B 109.8 .
C34 C38 C33 109.4(7) .
C34 C38 H38A 109.8 .
C34 C38 H38B 109.8 .
H38A C38 H38B 108.2 .
C34 C39 C35 109.3(7) .
C34 C39 H39A 109.8 .
C34 C39 H39B 109.8 .
C35 C39 H39A 109.8 .
C35 C39 H39B 109.8 .
H39A C39 H39B 108.3 .
C32 C40 C34 111.0(6) .
C32 C40 H40A 109.4 .
C32 C40 H40B 109.4 .
C34 C40 H40A 109.4 .
C34 C40 H40B 109.4 .
H40A C40 H40B 108.0 .
C33 C41 C35 108.0(7) .
C33 C41 H41A 110.1 .
C33 C41 H41B 110.1 .
C35 C41 H41A 110.1 .
C35 C41 H41B 110.1 .
H41A C41 H41B 108.4 .
C30 C42 H42A 109.5 .
C30 C42 H42B 109.5 .
C30 C42 H42C 109.5 .
H42A C42 H42B 109.5 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
N3 C43 H43A 108.3 .
N3 C43 H43B 108.3 .
N3 C43 C44 116.1(7) .
H43A C43 H43B 107.4 .
C44 C43 H43A 108.3 .
C44 C43 H43B 108.3 .
C45 C44 C43 120.6(7) .
C45 C44 C49 120.4(9) .
C49 C44 C43 118.8(8) .
O3 C45 C44 117.8(8) .
O3 C45 C46 122.5(8) .
C44 C45 C46 119.8(7) .
C45 C46 C50 122.1(7) .
C47 C46 C45 117.0(8) .
C47 C46 C50 120.8(8) .
C46 C47 H47 118.4 .
C48 C47 C46 123.3(9) .
C48 C47 H47 118.4 .
C47 C48 C60 120.3(9) .
C49 C48 C47 118.3(7) .
C49 C48 C60 121.4(8) .
C44 C49 H49 119.4 .
C48 C49 C44 121.1(8) .
C48 C49 H49 119.4 .
C54 C50 C46 111.2(7) .
C55 C50 C46 112.6(7) .
C55 C50 C54 107.8(8) .
C58 C50 C46 109.9(7) .
C58 C50 C54 108.1(7) .
C58 C50 C55 107.1(7) .
C54 C51 H51 109.4 .
C56 C51 H51 109.4 .
C56 C51 C54 109.2(8) .
C59 C51 H51 109.4 .
C59 C51 C54 109.5(8) .
C59 C51 C56 110.1(9) .
C56 C52 H52 109.5 .
C56 C52 C58 109.0(7) .
C57 C52 H52 109.5 .
C57 C52 C56 109.5(9) .
C57 C52 C58 109.8(7) .
C58 C52 H52 109.5 .
C55 C53 H53 109.7 .
C57 C53 H53 109.7 .
C57 C53 C55 109.6(9) .
C59 C53 H53 109.7 .
C59 C53 C55 109.0(9) .
C59 C53 C57 109.1(8) .
C50 C54 C51 110.6(7) .
C50 C54 H54A 109.5 .
C50 C54 H54B 109.5 .
C51 C54 H54A 109.5 .
C51 C54 H54B 109.5 .
H54A C54 H54B 108.1 .
C50 C55 C53 111.5(7) .
C50 C55 H55A 109.3 .
C50 C55 H55B 109.3 .
C53 C55 H55A 109.3 .
C53 C55 H55B 109.3 .
H55A C55 H55B 108.0 .
C51 C56 C52 109.2(7) .
C51 C56 H56A 109.8 .
C51 C56 H56B 109.8 .
C52 C56 H56A 109.8 .
C52 C56 H56B 109.8 .
H56A C56 H56B 108.3 .
C52 C57 C53 109.3(8) .
C52 C57 H57A 109.8 .
C52 C57 H57B 109.8 .
C53 C57 H57A 109.8 .
C53 C57 H57B 109.8 .
H57A C57 H57B 108.3 .
C50 C58 C52 111.8(8) .
C50 C58 H58A 109.3 .
C50 C58 H58B 109.3 .
C52 C58 H58A 109.3 .
C52 C58 H58B 109.3 .
H58A C58 H58B 107.9 .
C51 C59 C53 110.2(9) .
C51 C59 H59A 109.6 .
C51 C59 H59B 109.6 .
C53 C59 H59A 109.6 .
C53 C59 H59B 109.6 .
H59A C59 H59B 108.1 .
C48 C60 H60A 109.5 .
C48 C60 H60B 109.5 .
C48 C60 H60C 109.5 .
H60A C60 H60B 109.5 .
H60A C60 H60C 109.5 .
H60B C60 H60C 109.5 .
H10A C100 H10B 107.2 .
Cl11 C100 H10A 107.8 .
Cl11 C100 H10B 107.8 .
Cl11 C100 Cl12 117.9(12) .
Cl12 C100 H10A 107.8 .
Cl12 C100 H10B 107.8 .
H10C C101 H10D 107.3 .
Cl13 C101 H10C 108.1 .
Cl13 C101 H10D 108.1 .
Cl13 C101 Cl14 117(2) .
Cl14 C101 H10C 108.1 .
Cl14 C101 H10D 108.1 .
C101 Cl13 Cl33 103(3) 3
H20C C200 H20D 106.8 .
Cl21 C200 H20C 107.1 .
Cl21 C200 H20D 107.1 .
Cl21 C200 Cl22 120.7(11) .
Cl22 C200 H20C 107.1 .
Cl22 C200 H20D 107.1 .
H20E C201 H20F 107.6 .
Cl23 C201 H20E 108.7 .
Cl23 C201 H20F 108.7 .
Cl23 C201 Cl24 114.2(17) .
Cl24 C201 H20E 108.7 .
Cl24 C201 H20F 108.7 .
H30A C300 H30B 109.1 .
Cl31 C300 H30A 111.1 .
Cl31 C300 H30B 111.1 .
Cl31 C300 Cl32 103.2(12) .
Cl32 C300 H30A 111.1 .
Cl32 C300 H30B 111.1 .
H30C C301 H30D 105.0 .
Cl33 C301 H30C 102.7 .
Cl33 C301 H30D 102.7 .
Cl33 C301 Cl34 138(3) .
Cl34 C301 H30C 102.7 .
Cl34 C301 H30D 102.7 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 Te1 3.1729(6) .
U1 O1 2.170(5) .
U1 O2 2.165(6) .
U1 O3 2.161(5) .
U1 N1 2.632(6) .
U1 N2 2.615(7) .
U1 N3 2.685(6) .
Te1 H1 0.8400 .
O1 C9 1.353(8) .
O2 C27 1.360(10) .
O3 C45 1.345(9) .
N1 C1 1.500(11) .
N1 C6 1.489(10) .
N1 C7 1.499(11) .
N2 C2 1.488(10) .
N2 C3 1.495(10) .
N2 C25 1.519(11) .
N3 C4 1.474(11) .
N3 C5 1.517(10) .
N3 C43 1.501(10) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C1 C2 1.521(12) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C3 C4 1.527(11) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C5 C6 1.508(12) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C7 C8 1.505(10) .
C8 C9 1.397(10) .
C8 C13 1.388(10) .
C9 C10 1.422(10) .
C10 C11 1.405(10) .
C10 C14 1.531(10) .
C11 H11 0.9500 .
C11 C12 1.386(10) .
C12 C13 1.393(10) .
C12 C24 1.500(10) .
C13 H13 0.9500 .
C14 C18 1.543(10) .
C14 C19 1.543(9) .
C14 C22 1.543(11) .
C15 H15 1.0000 .
C15 C18 1.544(10) .
C15 C20 1.533(13) .
C15 C23 1.526(11) .
C16 H16 1.0000 .
C16 C20 1.528(10) .
C16 C21 1.533(11) .
C16 C22 1.527(10) .
C17 H17 1.0000 .
C17 C19 1.531(10) .
C17 C21 1.524(12) .
C17 C23 1.539(11) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C25 C26 1.487(12) .
C26 C27 1.407(11) .
C26 C31 1.370(12) .
C27 C28 1.409(12) .
C28 C29 1.393(12) .
C28 C32 1.535(12) .
C29 H29 0.9500 .
C29 C30 1.396(13) .
C30 C31 1.396(13) .
C30 C42 1.511(13) .
C31 H31 0.9500 .
C32 C36 1.547(11) .
C32 C37 1.555(11) .
C32 C40 1.541(10) .
C33 H33 1.0000 .
C33 C36 1.523(11) .
C33 C38 1.532(12) .
C33 C41 1.526(13) .
C34 H34 1.0000 .
C34 C38 1.530(12) .
C34 C39 1.522(12) .
C34 C40 1.548(11) .
C35 H35 1.0000 .
C35 C37 1.527(13) .
C35 C39 1.527(12) .
C35 C41 1.544(13) .
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 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C43 C44 1.513(12) .
C44 C45 1.392(12) .
C44 C49 1.396(10) .
C45 C46 1.423(13) .
C46 C47 1.405(11) .
C46 C50 1.539(12) .
C47 H47 0.9500 .
C47 C48 1.382(13) .
C48 C49 1.376(13) .
C48 C60 1.516(11) .
C49 H49 0.9500 .
C50 C54 1.536(12) .
C50 C55 1.535(13) .
C50 C58 1.533(12) .
C51 H51 1.0000 .
C51 C54 1.550(13) .
C51 C56 1.520(14) .
C51 C59 1.504(16) .
C52 H52 1.0000 .
C52 C56 1.528(12) .
C52 C57 1.519(13) .
C52 C58 1.533(12) .
C53 H53 1.0000 .
C53 C55 1.543(14) .
C53 C57 1.523(14) .
C53 C59 1.517(16) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C100 H10A 0.9900 .
C100 H10B 0.9900 .
C100 Cl11 1.626(17) .
C100 Cl12 1.711(18) .
C101 H10C 0.9900 .
C101 H10D 0.9900 .
C101 Cl13 1.62(2) .
C101 Cl14 1.67(2) .
Cl13 Cl33 2.39(2) 3
C200 H20C 0.9900 .
C200 H20D 0.9900 .
C200 Cl21 1.661(15) .
C200 Cl22 1.707(15) .
C201 H20E 0.9900 .
C201 H20F 0.9900 .
C201 Cl23 1.629(19) .
C201 Cl24 1.70(2) .
C300 H30A 0.9900 .
C300 H30B 0.9900 .
C300 Cl31 1.576(19) .
C300 Cl32 1.632(18) .
C301 H30C 0.9900 .
C301 H30D 0.9900 .
C301 Cl33 1.591(19) .
C301 Cl34 1.616(19) .
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 C9 C8 -11.5(14) .
U1 O1 C9 C10 168.6(6) .
U1 O2 C27 C26 -7.5(12) .
U1 O2 C27 C28 172.2(6) .
U1 O3 C45 C44 -10.1(14) .
U1 O3 C45 C46 169.0(7) .
U1 N1 C1 C2 9.5(8) .
U1 N1 C6 C5 59.4(8) .
U1 N1 C7 C8 -75.0(7) .
U1 N2 C2 C1 60.8(7) .
U1 N2 C3 C4 11.8(9) .
U1 N2 C25 C26 -78.8(7) .
U1 N3 C4 C3 57.1(7) .
U1 N3 C5 C6 10.9(9) .
U1 N3 C43 C44 -73.2(7) .
O1 C9 C10 C11 -179.3(7) .
O1 C9 C10 C14 -0.6(11) .
O2 C27 C28 C29 -177.9(7) .
O2 C27 C28 C32 5.2(11) .
O3 C45 C46 C47 177.8(7) .
O3 C45 C46 C50 -1.4(12) .
N1 C1 C2 N2 -48.7(9) .
N1 C7 C8 C9 54.8(10) .
N1 C7 C8 C13 -128.4(8) .
N2 C3 C4 N3 -47.3(9) .
N2 C25 C26 C27 58.4(10) .
N2 C25 C26 C31 -124.6(8) .
N3 C5 C6 N1 -47.9(10) .
N3 C43 C44 C45 53.2(10) .
N3 C43 C44 C49 -131.2(7) .
C1 N1 C6 C5 -66.0(9) .
C1 N1 C7 C8 50.1(8) .
C2 N2 C3 C4 131.9(8) .
C2 N2 C25 C26 169.9(7) .
C3 N2 C2 C1 -66.7(9) .
C3 N2 C25 C26 47.7(9) .
C4 N3 C5 C6 132.3(8) .
C4 N3 C43 C44 172.2(6) .
C5 N3 C4 C3 -68.4(8) .
C5 N3 C43 C44 51.8(9) .
C6 N1 C1 C2 130.8(7) .
C6 N1 C7 C8 170.4(6) .
C7 N1 C1 C2 -111.9(7) .
C7 N1 C6 C5 174.6(7) .
C7 C8 C9 O1 -5.5(11) .
C7 C8 C9 C10 174.4(7) .
C7 C8 C13 C12 -174.4(7) .
C8 C9 C10 C11 0.8(11) .
C8 C9 C10 C14 179.5(7) .
C9 C8 C13 C12 2.4(12) .
C9 C10 C11 C12 0.8(11) .
C9 C10 C14 C18 58.4(9) .
C9 C10 C14 C19 178.2(7) .
C9 C10 C14 C22 -62.1(9) .
C10 C11 C12 C13 -0.8(11) .
C10 C11 C12 C24 177.6(7) .
C10 C14 C18 C15 -177.5(6) .
C10 C14 C19 C17 179.3(6) .
C10 C14 C22 C16 178.8(6) .
C11 C10 C14 C18 -122.9(7) .
C11 C10 C14 C19 -3.1(10) .
C11 C10 C14 C22 116.6(7) .
C11 C12 C13 C8 -0.8(11) .
C13 C8 C9 O1 177.7(7) .
C13 C8 C9 C10 -2.4(12) .
C14 C10 C11 C12 -177.9(7) .
C18 C14 C19 C17 -59.3(8) .
C18 C14 C22 C16 57.9(7) .
C18 C15 C20 C16 -60.5(8) .
C18 C15 C23 C17 60.3(9) .
C19 C14 C18 C15 59.6(8) .
C19 C14 C22 C16 -58.5(8) .
C19 C17 C21 C16 60.3(8) .
C19 C17 C23 C15 -59.3(9) .
C20 C15 C18 C14 58.9(8) .
C20 C15 C23 C17 -60.6(8) .
C20 C16 C21 C17 59.2(8) .
C20 C16 C22 C14 -59.5(8) .
C21 C16 C20 C15 -59.2(8) .
C21 C16 C22 C14 60.3(8) .
C21 C17 C19 C14 -60.4(8) .
C21 C17 C23 C15 60.8(8) .
C22 C14 C18 C15 -56.9(8) .
C22 C14 C19 C17 58.5(8) .
C22 C16 C20 C15 60.4(8) .
C22 C16 C21 C17 -60.4(8) .
C23 C15 C18 C14 -62.0(9) .
C23 C15 C20 C16 60.5(8) .
C23 C17 C19 C14 60.1(9) .
C23 C17 C21 C16 -60.3(8) .
C24 C12 C13 C8 -179.2(7) .
C25 N2 C2 C1 171.3(7) .
C25 N2 C3 C4 -106.4(8) .
C25 C26 C27 O2 -6.1(10) .
C25 C26 C27 C28 174.2(7) .
C25 C26 C31 C30 -174.2(7) .
C26 C27 C28 C29 1.7(11) .
C26 C27 C28 C32 -175.2(7) .
C27 C26 C31 C30 2.7(12) .
C27 C28 C29 C30 -0.9(12) .
C27 C28 C32 C36 61.8(9) .
C27 C28 C32 C37 -179.3(7) .
C27 C28 C32 C40 -59.1(10) .
C28 C29 C30 C31 0.9(13) .
C28 C29 C30 C42 -177.3(8) .
C28 C32 C36 C33 -179.7(7) .
C28 C32 C37 C35 -178.4(6) .
C28 C32 C40 C34 178.7(7) .
C29 C28 C32 C36 -115.0(8) .
C29 C28 C32 C37 4.0(10) .
C29 C28 C32 C40 124.2(8) .
C29 C30 C31 C26 -1.8(12) .
C31 C26 C27 O2 177.0(7) .
C31 C26 C27 C28 -2.7(11) .
C32 C28 C29 C30 176.1(8) .
C36 C32 C37 C35 -57.9(8) .
C36 C32 C40 C34 57.3(8) .
C36 C33 C38 C34 -61.2(9) .
C36 C33 C41 C35 61.0(9) .
C37 C32 C36 C33 58.4(9) .
C37 C32 C40 C34 -58.2(9) .
C37 C35 C39 C34 59.4(10) .
C37 C35 C41 C33 -60.3(9) .
C38 C33 C36 C32 59.5(9) .
C38 C33 C41 C35 -60.2(10) .
C38 C34 C39 C35 60.5(9) .
C38 C34 C40 C32 -59.7(9) .
C39 C34 C38 C33 -59.6(9) .
C39 C34 C40 C32 60.0(8) .
C39 C35 C37 C32 -60.4(9) .
C39 C35 C41 C33 60.8(9) .
C40 C32 C36 C33 -57.1(9) .
C40 C32 C37 C35 58.7(8) .
C40 C34 C38 C33 60.6(8) .
C40 C34 C39 C35 -58.9(9) .
C41 C33 C36 C32 -61.9(9) .
C41 C33 C38 C34 60.2(9) .
C41 C35 C37 C32 60.3(9) .
C41 C35 C39 C34 -61.5(9) .
C42 C30 C31 C26 176.4(8) .
C43 N3 C4 C3 171.5(6) .
C43 N3 C5 C6 -109.7(8) .
C43 C44 C45 O3 -4.3(11) .
C43 C44 C45 C46 176.7(7) .
C43 C44 C49 C48 -174.2(7) .
C44 C45 C46 C47 -3.1(11) .
C44 C45 C46 C50 177.7(7) .
C45 C44 C49 C48 1.5(12) .
C45 C46 C47 C48 2.9(12) .
C45 C46 C50 C54 63.9(10) .
C45 C46 C50 C55 -175.1(8) .
C45 C46 C50 C58 -55.7(10) .
C46 C47 C48 C49 -0.4(13) .
C46 C47 C48 C60 179.6(8) .
C46 C50 C54 C51 -178.2(8) .
C46 C50 C55 C53 178.9(8) .
C46 C50 C58 C52 179.3(7) .
C47 C46 C50 C54 -115.3(9) .
C47 C46 C50 C55 5.8(11) .
C47 C46 C50 C58 125.1(8) .
C47 C48 C49 C44 -1.9(13) .
C49 C44 C45 O3 -179.8(7) .
C49 C44 C45 C46 1.1(12) .
C50 C46 C47 C48 -177.9(8) .
C54 C50 C55 C53 -58.1(10) .
C54 C50 C58 C52 57.8(10) .
C54 C51 C56 C52 -61.2(11) .
C54 C51 C59 C53 60.4(11) .
C55 C50 C54 C51 57.9(10) .
C55 C50 C58 C52 -58.1(9) .
C55 C53 C57 C52 59.1(10) .
C55 C53 C59 C51 -59.8(11) .
C56 C51 C54 C50 60.5(10) .
C56 C51 C59 C53 -59.6(11) .
C56 C52 C57 C53 60.4(10) .
C56 C52 C58 C50 -59.9(10) .
C57 C52 C56 C51 -59.5(10) .
C57 C52 C58 C50 60.1(10) .
C57 C53 C55 C50 -60.0(11) .
C57 C53 C59 C51 59.8(11) .
C58 C50 C54 C51 -57.5(10) .
C58 C50 C55 C53 58.0(11) .
C58 C52 C56 C51 60.6(11) .
C58 C52 C57 C53 -59.2(10) .
C59 C51 C54 C50 -60.1(10) .
C59 C51 C56 C52 59.0(11) .
C59 C53 C55 C50 59.3(11) .
C59 C53 C57 C52 -60.2(11) .
C60 C48 C49 C44 178.2(8) .
Cl14 C101 Cl13 Cl33 79(5) 3
Cl34 C301 Cl33 Cl13 -111(4) 3
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9966(4)
2 0.0034(4)
