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#$Date: 2022-09-03 01:16:43 +0300 (Sat, 03 Sep 2022) $
#$Revision: 277604 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/75/1567565.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_1567565
loop_
_publ_author_name
'Löffler, Sascha T.'
'Hümmer, Julian'
'Scheurer, Andreas'
'Heinemann, Frank W.'
'Meyer, Karsten'
_publ_section_title
;
 Unprecedented pairs of uranium (iv/v) hydroxido and (iv/v/vi) oxido
 complexes supported by a seven-coordinate cyclen-anchored tris-aryloxide
 ligand
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC02736D
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C54 H85 Cl N4 O3 U, 2(C4 H8 O)'
_chemical_formula_sum            'C62 H101 Cl N4 O5 U'
_chemical_formula_weight         1255.94
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-03-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-02-08 deposited with the CCDC.	2022-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.083(3)
_cell_length_b                   17.018(3)
_cell_length_c                   24.513(5)
_cell_measurement_reflns_used    9181
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.32
_cell_measurement_theta_min      2.14
_cell_volume                     6292(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_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-2018/3 (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 0.987
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_radiation_source         'ImuS high brilliance micro-focus tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1095
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            179377
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.450
_diffrn_reflns_theta_min         1.457
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.670
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1214 before and 0.0894 after correction.
The Ratio of minimum to maximum transmission is 0.7618.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2600
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: tetrahydrofuran'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         6.097
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.173
_refine_ls_abs_structure_details
;
 Flack x determined using 4901 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         14173
_refine_ls_number_restraints     210
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0493
_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)+(0.0738P)²+10.0893P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1308
_reflns_Friedel_coverage         0.825
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                12099
_reflns_number_total             14173
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc02736d2.cif
_cod_data_source_block           jbh1704
_cod_database_code               1567565
_shelx_shelxl_version_number     2018/3
_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   0.924
_shelx_estimated_absorpt_t_min   0.604
_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. Uiso/Uaniso restraints and constraints
O100 \\sim C101 \\sim C102 \\sim C103 \\sim C104 \\sim O110 \\sim C111 \\sim
C112 \\sim C113 \\sim C114: 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
3. Same fragment restrains
{O100, C101, C102, C103, C104} sigma for 1-2: 0.02, 1-3: 0.04
as
{O110, C111, C112, C113, C114}
{O100, C101, C102, C103, C104} sigma for 1-2: 0.02, 1-3: 0.04
as
{O200, C201, C202, C203, C204}
4. Others
 Sof(O110)=Sof(C111)=Sof(H11A)=Sof(H11B)=Sof(C112)=Sof(H11C)=Sof(H11D)=
 Sof(C113)=Sof(H11E)=Sof(H11F)=Sof(C114)=Sof(H11G)=Sof(H11H)=1-FVAR(1)
 Sof(O100)=Sof(C101)=Sof(H10A)=Sof(H10B)=Sof(C102)=Sof(H10C)=Sof(H10D)=
 Sof(C103)=Sof(H10E)=Sof(H10F)=Sof(C104)=Sof(H10G)=Sof(H10H)=FVAR(1)
5.a 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), C8(H8A,H8B), C9(H9A,H9B), C24(H24A,H24B), C39(H39A,H39B),
 C101(H10A,H10B), C102(H10C,H10D), C103(H10E,H10F), C104(H10G,H10H), C111(H11A,
 H11B), C112(H11C,H11D), C113(H11E,H11F), C114(H11G,H11H), C201(H20A,H20B),
 C202(H20C,H20D), C203(H20E,H20F), C204(H20G,H20H)
5.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C15(H15), C28(H28), C30(H30), C43(H43), C45(H45)
5.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,
 H49C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,
 H54B,H54C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 1.02227(2) -0.13892(2) 0.46870(2) 0.01860(10) Uani 1 1 d . . . . .
Cl1 Cl 0.86484(14) -0.22273(14) 0.47091(10) 0.0238(4) Uani 1 1 d . . . . .
O1 O 0.9958(4) -0.1483(4) 0.3827(2) 0.0212(14) Uani 1 1 d . . . . .
O2 O 1.0419(4) -0.0134(3) 0.4488(2) 0.0190(14) Uani 1 1 d . . . . .
O3 O 0.9503(4) -0.0905(4) 0.5378(2) 0.0212(14) Uani 1 1 d . . . . .
N1 N 1.1764(5) -0.1493(5) 0.4117(3) 0.0219(17) Uani 1 1 d . . . . .
N2 N 1.1610(5) -0.0819(5) 0.5239(3) 0.0196(16) Uani 1 1 d . . . . .
N3 N 1.0614(6) -0.2224(5) 0.5624(3) 0.0223(17) Uani 1 1 d . . . . .
N4 N 1.0762(6) -0.2931(5) 0.4493(3) 0.0220(17) Uani 1 1 d . . . . .
C1 C 1.2529(6) -0.1287(6) 0.4466(4) 0.024(2) Uani 1 1 d . . . . .
H1A H 1.303401 -0.113906 0.422943 0.028 Uiso 1 1 calc R . . . .
H1B H 1.270613 -0.175704 0.467745 0.028 Uiso 1 1 calc R . . . .
C2 C 1.2341(7) -0.0617(6) 0.4859(4) 0.024(2) Uani 1 1 d . . . . .
H2A H 1.288324 -0.049847 0.507068 0.029 Uiso 1 1 calc R . . . .
H2B H 1.217814 -0.014112 0.464969 0.029 Uiso 1 1 calc R . . . .
C3 C 1.1940(6) -0.1371(7) 0.5663(4) 0.026(2) Uani 1 1 d . . . . .
H3A H 1.233143 -0.108320 0.591818 0.031 Uiso 1 1 calc R . . . .
H3B H 1.229682 -0.178771 0.548586 0.031 Uiso 1 1 calc R . . . .
C4 C 1.1180(7) -0.1750(6) 0.5983(4) 0.025(2) Uani 1 1 d . . . . .
H4A H 1.142719 -0.208784 0.627468 0.030 Uiso 1 1 calc R . . . .
H4B H 1.081929 -0.133420 0.615826 0.030 Uiso 1 1 calc R . . . .
C5 C 1.1041(7) -0.2989(6) 0.5500(4) 0.024(2) Uani 1 1 d . . . . .
H5A H 1.097836 -0.334081 0.581917 0.029 Uiso 1 1 calc R . . . .
H5B H 1.168262 -0.290314 0.543730 0.029 Uiso 1 1 calc R . . . .
C6 C 1.0651(7) -0.3385(6) 0.5009(4) 0.025(2) Uani 1 1 d . . . . .
H6A H 1.093351 -0.390619 0.496391 0.030 Uiso 1 1 calc R . . . .
H6B H 1.001061 -0.347197 0.507299 0.030 Uiso 1 1 calc R . . . .
C7 C 1.1706(7) -0.2932(6) 0.4328(4) 0.026(2) Uani 1 1 d . . . . .
H7A H 1.186162 -0.345096 0.417297 0.032 Uiso 1 1 calc R . . . .
H7B H 1.208314 -0.284275 0.465296 0.032 Uiso 1 1 calc R . . . .
C8 C 1.1890(7) -0.2291(6) 0.3905(4) 0.025(2) Uani 1 1 d . . . . .
H8A H 1.250707 -0.234543 0.377302 0.030 Uiso 1 1 calc R . . . .
H8B H 1.149028 -0.236954 0.358885 0.030 Uiso 1 1 calc R . . . .
C9 C 1.1748(6) -0.0927(6) 0.3657(4) 0.022(2) Uani 1 1 d . . . . .
H9A H 1.234362 -0.092781 0.348720 0.027 Uiso 1 1 calc R . . . .
H9B H 1.165118 -0.039628 0.381076 0.027 Uiso 1 1 calc R . . . .
C10 C 1.1076(7) -0.1053(6) 0.3212(4) 0.021(2) Uani 1 1 d . . . . .
C11 C 1.0200(7) -0.1287(6) 0.3309(3) 0.026(2) Uani 1 1 d . . . . .
C12 C 0.9571(6) -0.1320(6) 0.2884(3) 0.0198(19) Uani 1 1 d . . . . .
C13 C 0.9857(7) -0.1071(6) 0.2372(3) 0.024(2) Uani 1 1 d . . . . .
H13 H 0.943904 -0.107053 0.208224 0.029 Uiso 1 1 calc R . . . .
C14 C 1.0711(7) -0.0824(6) 0.2259(4) 0.0213(19) Uani 1 1 d . . . . .
C15 C 1.1308(7) -0.0824(6) 0.2684(4) 0.024(2) Uani 1 1 d . . . . .
H15 H 1.190021 -0.066273 0.261549 0.029 Uiso 1 1 calc R . . . .
C16 C 0.8608(7) -0.1594(6) 0.2975(4) 0.025(2) Uani 1 1 d . . . . .
C17 C 0.8125(8) -0.1075(7) 0.3396(4) 0.029(2) Uani 1 1 d . . . . .
H17A H 0.750789 -0.124866 0.343014 0.044 Uiso 1 1 calc GR . . . .
H17B H 0.813918 -0.052659 0.327506 0.044 Uiso 1 1 calc GR . . . .
H17C H 0.842096 -0.112057 0.375058 0.044 Uiso 1 1 calc GR . . . .
C18 C 0.8576(8) -0.2437(7) 0.3164(4) 0.032(2) Uani 1 1 d . . . . .
H18A H 0.880461 -0.247214 0.353773 0.047 Uiso 1 1 calc GR . . . .
H18B H 0.894117 -0.276202 0.292237 0.047 Uiso 1 1 calc GR . . . .
H18C H 0.796211 -0.262513 0.315536 0.047 Uiso 1 1 calc GR . . . .
C19 C 0.8060(7) -0.1539(7) 0.2447(4) 0.030(2) Uani 1 1 d . . . . .
H19A H 0.834949 -0.184527 0.215934 0.045 Uiso 1 1 calc GR . . . .
H19B H 0.801718 -0.098796 0.233307 0.045 Uiso 1 1 calc GR . . . .
H19C H 0.746343 -0.174758 0.251203 0.045 Uiso 1 1 calc GR . . . .
C20 C 1.0990(7) -0.0512(6) 0.1698(4) 0.025(2) Uani 1 1 d . . . . .
C21 C 1.0256(9) -0.0570(6) 0.1274(4) 0.034(2) Uani 1 1 d . . . . .
H21A H 1.013595 -0.112402 0.119356 0.050 Uiso 1 1 calc GR . . . .
H21B H 1.044305 -0.030201 0.093888 0.050 Uiso 1 1 calc GR . . . .
H21C H 0.971741 -0.032091 0.141502 0.050 Uiso 1 1 calc GR . . . .
C22 C 1.1793(8) -0.0973(7) 0.1486(4) 0.036(3) Uani 1 1 d . . . . .
H22A H 1.228264 -0.092791 0.174734 0.053 Uiso 1 1 calc GR . . . .
H22B H 1.197791 -0.075898 0.113308 0.053 Uiso 1 1 calc GR . . . .
H22C H 1.163215 -0.152779 0.144307 0.053 Uiso 1 1 calc GR . . . .
C23 C 1.1254(8) 0.0351(7) 0.1753(4) 0.034(3) Uani 1 1 d . . . . .
H23A H 1.073578 0.066058 0.186283 0.051 Uiso 1 1 calc GR . . . .
H23B H 1.147423 0.054393 0.140108 0.051 Uiso 1 1 calc GR . . . .
H23C H 1.172006 0.040309 0.202860 0.051 Uiso 1 1 calc GR . . . .
C24 C 1.1312(7) -0.0096(6) 0.5527(4) 0.025(2) Uani 1 1 d . . . . .
H24A H 1.178287 0.005532 0.578754 0.030 Uiso 1 1 calc R . . . .
H24B H 1.078125 -0.023380 0.574423 0.030 Uiso 1 1 calc R . . . .
C25 C 1.1086(7) 0.0623(6) 0.5190(4) 0.024(2) Uani 1 1 d . . . . .
C26 C 1.0627(6) 0.0574(5) 0.4680(4) 0.0230(18) Uani 1 1 d . . . . .
C27 C 1.0377(7) 0.1289(6) 0.4422(4) 0.025(2) Uani 1 1 d . . . . .
C28 C 1.0535(7) 0.1998(6) 0.4692(5) 0.027(2) Uani 1 1 d . . . . .
H28 H 1.034829 0.247048 0.452098 0.033 Uiso 1 1 calc R . . . .
C29 C 1.0951(7) 0.2053(6) 0.5196(4) 0.028(2) Uani 1 1 d . . . . .
C30 C 1.1242(7) 0.1353(6) 0.5424(4) 0.027(2) Uani 1 1 d . . . . .
H30 H 1.156375 0.137437 0.575656 0.033 Uiso 1 1 calc R . . . .
C31 C 0.9867(7) 0.1276(6) 0.3876(3) 0.026(2) Uani 1 1 d . . . . .
C32 C 0.8986(7) 0.0856(8) 0.3967(4) 0.034(3) Uani 1 1 d . . . . .
H32A H 0.863396 0.087698 0.363077 0.051 Uiso 1 1 calc GR . . . .
H32B H 0.866032 0.111540 0.426210 0.051 Uiso 1 1 calc GR . . . .
H32C H 0.909739 0.030701 0.406476 0.051 Uiso 1 1 calc GR . . . .
C33 C 1.0394(8) 0.0855(7) 0.3438(4) 0.034(3) Uani 1 1 d . . . . .
H33A H 1.049817 0.031017 0.354908 0.051 Uiso 1 1 calc GR . . . .
H33B H 1.096389 0.112166 0.338560 0.051 Uiso 1 1 calc GR . . . .
H33C H 1.006035 0.086243 0.309448 0.051 Uiso 1 1 calc GR . . . .
C34 C 0.9673(9) 0.2110(7) 0.3671(4) 0.039(3) Uani 1 1 d . . . . .
H34A H 1.023134 0.239966 0.363364 0.058 Uiso 1 1 calc GR . . . .
H34B H 0.928860 0.238033 0.393290 0.058 Uiso 1 1 calc GR . . . .
H34C H 0.937640 0.208170 0.331619 0.058 Uiso 1 1 calc GR . . . .
C35 C 1.1046(9) 0.2832(7) 0.5509(4) 0.034(3) Uani 1 1 d . . . . .
C36 C 1.0657(10) 0.3549(7) 0.5192(4) 0.043(3) Uani 1 1 d . . . . .
H36A H 1.069811 0.402105 0.541976 0.065 Uiso 1 1 calc GR . . . .
H36B H 1.003374 0.344732 0.510279 0.065 Uiso 1 1 calc GR . . . .
H36C H 1.099348 0.362934 0.485474 0.065 Uiso 1 1 calc GR . . . .
C37 C 1.2035(9) 0.2983(7) 0.5615(5) 0.039(3) Uani 1 1 d . . . . .
H37A H 1.227319 0.256300 0.584628 0.059 Uiso 1 1 calc GR . . . .
H37B H 1.210724 0.348941 0.579978 0.059 Uiso 1 1 calc GR . . . .
H37C H 1.235507 0.299152 0.526733 0.059 Uiso 1 1 calc GR . . . .
C38 C 1.0543(9) 0.2775(7) 0.6057(5) 0.039(3) Uani 1 1 d . . . . .
H38A H 1.082315 0.237444 0.628751 0.059 Uiso 1 1 calc GR . . . .
H38B H 0.992446 0.262921 0.598890 0.059 Uiso 1 1 calc GR . . . .
H38C H 1.056361 0.328407 0.624360 0.059 Uiso 1 1 calc GR . . . .
C39 C 0.9768(8) -0.2410(6) 0.5926(4) 0.0267(19) Uani 1 1 d . . . . .
H39A H 0.991607 -0.275847 0.623610 0.032 Uiso 1 1 calc R . . . .
H39B H 0.937655 -0.271009 0.567737 0.032 Uiso 1 1 calc R . . . .
C40 C 0.9245(7) -0.1707(5) 0.6146(3) 0.019(2) Uani 1 1 d . . . . .
C41 C 0.9076(7) -0.1019(6) 0.5848(4) 0.0212(19) Uani 1 1 d . . . . .
C42 C 0.8436(7) -0.0473(7) 0.6038(4) 0.027(2) Uani 1 1 d . . . . .
C43 C 0.8066(7) -0.0619(6) 0.6554(4) 0.028(2) Uani 1 1 d . . . . .
H43 H 0.766319 -0.024163 0.669606 0.034 Uiso 1 1 calc R . . . .
C44 C 0.8248(7) -0.1272(6) 0.6869(4) 0.025(2) Uani 1 1 d . . . . .
C45 C 0.8847(7) -0.1816(6) 0.6659(4) 0.026(2) Uani 1 1 d . . . . .
H45 H 0.898923 -0.227008 0.686621 0.031 Uiso 1 1 calc R . . . .
C46 C 0.8143(7) 0.0237(6) 0.5699(4) 0.027(2) Uani 1 1 d . . . . .
C47 C 0.7774(8) -0.0042(7) 0.5149(4) 0.030(2) Uani 1 1 d . . . . .
H47A H 0.760445 0.041525 0.492928 0.045 Uiso 1 1 calc GR . . . .
H47B H 0.725330 -0.037407 0.521083 0.045 Uiso 1 1 calc GR . . . .
H47C H 0.822952 -0.034367 0.495593 0.045 Uiso 1 1 calc GR . . . .
C48 C 0.8918(8) 0.0806(7) 0.5611(4) 0.031(2) Uani 1 1 d . . . . .
H48A H 0.938182 0.054412 0.539801 0.046 Uiso 1 1 calc GR . . . .
H48B H 0.915865 0.096633 0.596498 0.046 Uiso 1 1 calc GR . . . .
H48C H 0.870799 0.127021 0.541286 0.046 Uiso 1 1 calc GR . . . .
C49 C 0.7406(8) 0.0709(8) 0.5976(5) 0.041(3) Uani 1 1 d . . . . .
H49A H 0.724752 0.115880 0.574582 0.061 Uiso 1 1 calc GR . . . .
H49B H 0.761358 0.089731 0.633109 0.061 Uiso 1 1 calc GR . . . .
H49C H 0.688473 0.037311 0.602666 0.061 Uiso 1 1 calc GR . . . .
C50 C 0.7792(7) -0.1371(8) 0.7428(4) 0.031(2) Uani 1 1 d . . . . .
C51 C 0.8207(9) -0.0774(7) 0.7824(4) 0.035(3) Uani 1 1 d . . . . .
H51A H 0.790074 -0.080059 0.817586 0.053 Uiso 1 1 calc GR . . . .
H51B H 0.814982 -0.024353 0.767269 0.053 Uiso 1 1 calc GR . . . .
H51C H 0.883636 -0.089832 0.787551 0.053 Uiso 1 1 calc GR . . . .
C52 C 0.6799(8) -0.1207(7) 0.7377(4) 0.040(3) Uani 1 1 d . . . . .
H52A H 0.653894 -0.156545 0.710813 0.060 Uiso 1 1 calc GR . . . .
H52B H 0.670889 -0.066268 0.725808 0.060 Uiso 1 1 calc GR . . . .
H52C H 0.651342 -0.128670 0.773145 0.060 Uiso 1 1 calc GR . . . .
C53 C 0.7897(10) -0.2192(7) 0.7647(4) 0.043(3) Uani 1 1 d . . . . .
H53A H 0.763397 -0.222340 0.801170 0.064 Uiso 1 1 calc GR . . . .
H53B H 0.852840 -0.232429 0.766756 0.064 Uiso 1 1 calc GR . . . .
H53C H 0.759640 -0.256389 0.740357 0.064 Uiso 1 1 calc GR . . . .
C54 C 1.0242(8) -0.3319(6) 0.4068(4) 0.027(2) Uani 1 1 d . . . . .
H54A H 1.028247 -0.301696 0.372877 0.041 Uiso 1 1 calc GR . . . .
H54B H 0.962055 -0.335085 0.418333 0.041 Uiso 1 1 calc GR . . . .
H54C H 1.047317 -0.385019 0.400778 0.041 Uiso 1 1 calc GR . . . .
O100 O 0.7990(16) 0.4273(11) 0.5993(9) 0.090(4) Uani 0.669(18) 1 d D U P A 1
C101 C 0.791(4) 0.348(2) 0.5754(11) 0.089(4) Uani 0.669(18) 1 d D U P A 1
H10A H 0.846031 0.334030 0.555563 0.106 Uiso 0.669(18) 1 calc R . P A 1
H10B H 0.740509 0.345905 0.549767 0.106 Uiso 0.669(18) 1 calc R . P A 1
C102 C 0.777(3) 0.2954(16) 0.6228(12) 0.088(4) Uani 0.669(18) 1 d D U P A 1
H10C H 0.712841 0.282712 0.625886 0.106 Uiso 0.669(18) 1 calc R . P A 1
H10D H 0.809497 0.245682 0.617100 0.106 Uiso 0.669(18) 1 calc R . P A 1
C103 C 0.807(3) 0.3321(18) 0.6726(11) 0.089(4) Uani 0.669(18) 1 d D U P A 1
H10E H 0.862714 0.308658 0.685691 0.107 Uiso 0.669(18) 1 calc R . P A 1
H10F H 0.761264 0.328490 0.701689 0.107 Uiso 0.669(18) 1 calc R . P A 1
C104 C 0.820(3) 0.4162(16) 0.6540(12) 0.090(4) Uani 0.669(18) 1 d D U P A 1
H10G H 0.782095 0.451140 0.676482 0.108 Uiso 0.669(18) 1 calc R . P A 1
H10H H 0.882328 0.431316 0.660174 0.108 Uiso 0.669(18) 1 calc R . P A 1
O110 O 0.870(3) 0.412(2) 0.5836(15) 0.091(4) Uani 0.331(18) 1 d D U P A 2
C111 C 0.802(7) 0.351(4) 0.5779(19) 0.089(4) Uani 0.331(18) 1 d D U P A 2
H11A H 0.819709 0.311036 0.550407 0.107 Uiso 0.331(18) 1 calc R . P A 2
H11B H 0.743897 0.373177 0.567703 0.107 Uiso 0.331(18) 1 calc R . P A 2
C112 C 0.800(5) 0.316(3) 0.634(2) 0.090(4) Uani 0.331(18) 1 d D U P A 2
H11C H 0.740661 0.293075 0.641431 0.107 Uiso 0.331(18) 1 calc R . P A 2
H11D H 0.844735 0.273901 0.637360 0.107 Uiso 0.331(18) 1 calc R . P A 2
C113 C 0.818(5) 0.379(4) 0.6727(18) 0.089(4) Uani 0.331(18) 1 d D U P A 2
H11E H 0.851577 0.358884 0.704793 0.107 Uiso 0.331(18) 1 calc R . P A 2
H11F H 0.763462 0.404867 0.685059 0.107 Uiso 0.331(18) 1 calc R . P A 2
C114 C 0.875(5) 0.433(3) 0.6376(19) 0.090(4) Uani 0.331(18) 1 d D U P A 2
H11G H 0.854890 0.487495 0.642302 0.108 Uiso 0.331(18) 1 calc R . P A 2
H11H H 0.937595 0.429424 0.649758 0.108 Uiso 0.331(18) 1 calc R . P A 2
O200 O 0.9443(14) 0.6046(13) 0.7146(6) 0.143(5) Uani 1 1 d D U . . .
C201 C 1.0312(17) 0.6351(19) 0.7259(8) 0.136(5) Uani 1 1 d D U . . .
H20A H 1.032851 0.693041 0.722421 0.163 Uiso 1 1 calc R . . . .
H20B H 1.076315 0.611798 0.701383 0.163 Uiso 1 1 calc R . . . .
C202 C 1.0446(18) 0.6102(18) 0.7827(8) 0.132(5) Uani 1 1 d D U . . .
H20C H 1.103296 0.584660 0.785988 0.158 Uiso 1 1 calc R . . . .
H20D H 1.044473 0.657114 0.806534 0.158 Uiso 1 1 calc R . . . .
C203 C 0.9762(19) 0.5557(17) 0.8012(9) 0.132(5) Uani 1 1 d D U . . .
H20E H 0.951153 0.572436 0.836662 0.159 Uiso 1 1 calc R . . . .
H20F H 1.000091 0.501760 0.804829 0.159 Uiso 1 1 calc R . . . .
C204 C 0.9072(17) 0.5599(19) 0.7565(10) 0.141(5) Uani 1 1 d D U . . .
H20G H 0.892406 0.506562 0.743268 0.169 Uiso 1 1 calc R . . . .
H20H H 0.852412 0.585085 0.770233 0.169 Uiso 1 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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
Cl1 U1 N4 76.64(18) . . ?
O1 U1 Cl1 79.75(17) . . ?
O1 U1 O2 83.1(2) . . ?
O1 U1 O3 134.3(2) . . ?
O1 U1 N1 69.6(2) . . ?
O1 U1 N2 131.9(2) . . ?
O1 U1 N3 144.7(2) . . ?
O1 U1 N4 79.5(2) . . ?
O2 U1 Cl1 128.05(18) . . ?
O2 U1 N1 80.5(2) . . ?
O2 U1 N2 69.9(2) . . ?
O2 U1 N3 130.6(2) . . ?
O2 U1 N4 146.3(2) . . ?
O3 U1 Cl1 75.63(18) . . ?
O3 U1 O2 82.7(2) . . ?
O3 U1 N1 148.4(2) . . ?
O3 U1 N2 81.9(2) . . ?
O3 U1 N3 69.7(2) . . ?
O3 U1 N4 129.4(2) . . ?
N1 U1 Cl1 135.23(19) . . ?
N1 U1 N3 102.2(2) . . ?
N1 U1 N4 66.5(3) . . ?
N2 U1 Cl1 147.93(17) . . ?
N2 U1 N1 67.3(2) . . ?
N2 U1 N3 66.3(2) . . ?
N2 U1 N4 101.5(2) . . ?
N3 U1 Cl1 84.39(19) . . ?
N3 U1 N4 66.2(2) . . ?
C11 O1 U1 147.7(6) . . ?
C26 O2 U1 145.9(6) . . ?
C41 O3 U1 149.2(6) . . ?
C1 N1 U1 110.8(5) . . ?
C1 N1 C9 107.4(8) . . ?
C8 N1 U1 110.7(6) . . ?
C8 N1 C1 108.9(8) . . ?
C8 N1 C9 109.4(7) . . ?
C9 N1 U1 109.6(5) . . ?
C2 N2 U1 110.3(5) . . ?
C2 N2 C3 109.7(7) . . ?
C2 N2 C24 109.3(8) . . ?
C3 N2 U1 112.7(6) . . ?
C3 N2 C24 107.1(7) . . ?
C24 N2 U1 107.6(5) . . ?
C4 N3 U1 109.9(6) . . ?
C4 N3 C5 110.7(8) . . ?
C4 N3 C39 108.3(7) . . ?
C5 N3 U1 111.9(5) . . ?
C5 N3 C39 106.4(7) . . ?
C39 N3 U1 109.6(5) . . ?
C6 N4 U1 108.1(5) . . ?
C7 N4 U1 109.2(6) . . ?
C7 N4 C6 109.8(8) . . ?
C54 N4 U1 113.0(6) . . ?
C54 N4 C6 108.0(8) . . ?
C54 N4 C7 108.8(8) . . ?
N1 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
N1 C1 C2 113.5(8) . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
N2 C2 C1 111.3(8) . . ?
N2 C2 H2A 109.4 . . ?
N2 C2 H2B 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N2 C3 H3A 109.2 . . ?
N2 C3 H3B 109.2 . . ?
N2 C3 C4 111.9(8) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
N3 C4 C3 111.0(8) . . ?
N3 C4 H4A 109.4 . . ?
N3 C4 H4B 109.4 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
N3 C5 H5A 109.0 . . ?
N3 C5 H5B 109.0 . . ?
N3 C5 C6 112.9(8) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
N4 C6 C5 113.8(8) . . ?
N4 C6 H6A 108.8 . . ?
N4 C6 H6B 108.8 . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
N4 C7 H7A 109.4 . . ?
N4 C7 H7B 109.4 . . ?
N4 C7 C8 111.0(8) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
N1 C8 C7 113.3(8) . . ?
N1 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C7 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
N1 C9 H9A 107.8 . . ?
N1 C9 H9B 107.8 . . ?
N1 C9 C10 118.0(8) . . ?
H9A C9 H9B 107.1 . . ?
C10 C9 H9A 107.8 . . ?
C10 C9 H9B 107.8 . . ?
C11 C10 C9 123.7(8) . . ?
C15 C10 C9 117.7(9) . . ?
C15 C10 C11 118.1(9) . . ?
O1 C11 C10 118.7(8) . . ?
O1 C11 C12 119.8(9) . . ?
C10 C11 C12 121.5(8) . . ?
C11 C12 C16 122.6(8) . . ?
C13 C12 C11 116.4(8) . . ?
C13 C12 C16 121.0(8) . . ?
C12 C13 H13 117.9 . . ?
C14 C13 C12 124.2(8) . . ?
C14 C13 H13 117.9 . . ?
C13 C14 C20 122.8(8) . . ?
C15 C14 C13 117.2(8) . . ?
C15 C14 C20 119.9(9) . . ?
C10 C15 H15 118.7 . . ?
C14 C15 C10 122.6(9) . . ?
C14 C15 H15 118.7 . . ?
C17 C16 C12 111.6(8) . . ?
C18 C16 C12 111.2(9) . . ?
C18 C16 C17 109.0(9) . . ?
C18 C16 C19 107.4(8) . . ?
C19 C16 C12 111.4(8) . . ?
C19 C16 C17 105.9(9) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 C22 110.1(8) . . ?
C21 C20 C14 113.0(9) . . ?
C21 C20 C22 108.0(8) . . ?
C21 C20 C23 108.1(9) . . ?
C23 C20 C14 109.0(8) . . ?
C23 C20 C22 108.4(9) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 H24A 107.7 . . ?
N2 C24 H24B 107.7 . . ?
N2 C24 C25 118.6(8) . . ?
H24A C24 H24B 107.1 . . ?
C25 C24 H24A 107.7 . . ?
C25 C24 H24B 107.7 . . ?
C26 C25 C24 122.5(9) . . ?
C30 C25 C24 117.4(8) . . ?
C30 C25 C26 119.6(9) . . ?
O2 C26 C25 118.3(9) . . ?
O2 C26 C27 123.7(9) . . ?
C27 C26 C25 117.9(8) . . ?
C26 C27 C31 120.4(8) . . ?
C28 C27 C26 118.8(8) . . ?
C28 C27 C31 120.6(9) . . ?
C27 C28 H28 118.0 . . ?
C29 C28 C27 123.9(9) . . ?
C29 C28 H28 118.0 . . ?
C28 C29 C35 122.9(10) . . ?
C30 C29 C28 116.3(10) . . ?
C30 C29 C35 120.8(9) . . ?
C25 C30 H30 118.3 . . ?
C29 C30 C25 123.3(9) . . ?
C29 C30 H30 118.3 . . ?
C32 C31 C27 108.4(8) . . ?
C32 C31 C34 108.4(10) . . ?
C33 C31 C27 111.1(8) . . ?
C33 C31 C32 109.8(9) . . ?
C33 C31 C34 107.7(8) . . ?
C34 C31 C27 111.5(8) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C35 C36 113.1(9) . . ?
C29 C35 C38 109.4(9) . . ?
C37 C35 C29 108.6(10) . . ?
C37 C35 C36 108.6(10) . . ?
C37 C35 C38 109.8(10) . . ?
C38 C35 C36 107.3(10) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N3 C39 H39A 108.2 . . ?
N3 C39 H39B 108.2 . . ?
N3 C39 C40 116.4(8) . . ?
H39A C39 H39B 107.3 . . ?
C40 C39 H39A 108.2 . . ?
C40 C39 H39B 108.2 . . ?
C41 C40 C39 124.2(8) . . ?
C41 C40 C45 119.8(9) . . ?
C45 C40 C39 115.7(8) . . ?
O3 C41 C40 118.9(9) . . ?
O3 C41 C42 121.1(9) . . ?
C40 C41 C42 120.0(9) . . ?
C41 C42 C46 122.3(8) . . ?
C43 C42 C41 116.7(10) . . ?
C43 C42 C46 120.9(9) . . ?
C42 C43 H43 117.7 . . ?
C44 C43 C42 124.6(10) . . ?
C44 C43 H43 117.7 . . ?
C43 C44 C45 117.1(9) . . ?
C43 C44 C50 119.8(10) . . ?
C45 C44 C50 123.0(10) . . ?
C40 C45 H45 119.3 . . ?
C44 C45 C40 121.4(9) . . ?
C44 C45 H45 119.3 . . ?
C42 C46 C47 109.8(9) . . ?
C42 C46 C48 110.8(9) . . ?
C48 C46 C47 110.3(9) . . ?
C49 C46 C42 112.6(8) . . ?
C49 C46 C47 106.8(9) . . ?
C49 C46 C48 106.6(9) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C44 107.9(9) . . ?
C52 C50 C44 110.1(8) . . ?
C52 C50 C51 109.2(10) . . ?
C53 C50 C44 111.8(10) . . ?
C53 C50 C51 110.2(9) . . ?
C53 C50 C52 107.6(10) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N4 C54 H54A 109.5 . . ?
N4 C54 H54B 109.5 . . ?
N4 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C104 O100 C101 106.2(18) . . ?
O100 C101 H10A 110.8 . . ?
O100 C101 H10B 110.8 . . ?
O100 C101 C102 105(2) . . ?
H10A C101 H10B 108.9 . . ?
C102 C101 H10A 110.8 . . ?
C102 C101 H10B 110.8 . . ?
C101 C102 H10C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
H10C C102 H10D 108.1 . . ?
C103 C102 C101 111(2) . . ?
C103 C102 H10C 109.5 . . ?
C103 C102 H10D 109.5 . . ?
C102 C103 H10E 111.5 . . ?
C102 C103 H10F 111.5 . . ?
C102 C103 C104 101.3(19) . . ?
H10E C103 H10F 109.3 . . ?
C104 C103 H10E 111.5 . . ?
C104 C103 H10F 111.5 . . ?
O100 C104 C103 113(2) . . ?
O100 C104 H10G 109.0 . . ?
O100 C104 H10H 109.0 . . ?
C103 C104 H10G 109.0 . . ?
C103 C104 H10H 109.0 . . ?
H10G C104 H10H 107.8 . . ?
C114 O110 C111 108(3) . . ?
O110 C111 H11A 111.3 . . ?
O110 C111 H11B 111.3 . . ?
O110 C111 C112 102(3) . . ?
H11A C111 H11B 109.2 . . ?
C112 C111 H11A 111.3 . . ?
C112 C111 H11B 111.3 . . ?
C111 C112 H11C 110.1 . . ?
C111 C112 H11D 110.1 . . ?
H11C C112 H11D 108.4 . . ?
C113 C112 C111 108(3) . . ?
C113 C112 H11C 110.1 . . ?
C113 C112 H11D 110.1 . . ?
C112 C113 H11E 111.7 . . ?
C112 C113 H11F 111.7 . . ?
C112 C113 C114 101(3) . . ?
H11E C113 H11F 109.4 . . ?
C114 C113 H11E 111.7 . . ?
C114 C113 H11F 111.7 . . ?
O110 C114 C113 111(3) . . ?
O110 C114 H11G 109.4 . . ?
O110 C114 H11H 109.4 . . ?
C113 C114 H11G 109.4 . . ?
C113 C114 H11H 109.4 . . ?
H11G C114 H11H 108.0 . . ?
C204 O200 C201 114.8(17) . . ?
O200 C201 H20A 111.4 . . ?
O200 C201 H20B 111.4 . . ?
O200 C201 C202 101.7(18) . . ?
H20A C201 H20B 109.3 . . ?
C202 C201 H20A 111.4 . . ?
C202 C201 H20B 111.4 . . ?
C201 C202 H20C 109.1 . . ?
C201 C202 H20D 109.1 . . ?
H20C C202 H20D 107.8 . . ?
C203 C202 C201 112(2) . . ?
C203 C202 H20C 109.1 . . ?
C203 C202 H20D 109.1 . . ?
C202 C203 H20E 111.1 . . ?
C202 C203 H20F 111.1 . . ?
C202 C203 C204 103.3(18) . . ?
H20E C203 H20F 109.1 . . ?
C204 C203 H20E 111.1 . . ?
C204 C203 H20F 111.1 . . ?
O200 C204 C203 107(2) . . ?
O200 C204 H20G 110.4 . . ?
O200 C204 H20H 110.4 . . ?
C203 C204 H20G 110.4 . . ?
C203 C204 H20H 110.4 . . ?
H20G C204 H20H 108.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 Cl1 2.770(2) . ?
U1 O1 2.152(6) . ?
U1 O2 2.211(6) . ?
U1 O3 2.175(6) . ?
U1 N1 2.717(8) . ?
U1 N2 2.675(7) . ?
U1 N3 2.765(8) . ?
U1 N4 2.788(8) . ?
O1 C11 1.363(10) . ?
O2 C26 1.331(11) . ?
O3 C41 1.334(11) . ?
N1 C1 1.477(11) . ?
N1 C8 1.467(13) . ?
N1 C9 1.482(12) . ?
N2 C2 1.483(12) . ?
N2 C3 1.485(12) . ?
N2 C24 1.488(13) . ?
N3 C4 1.467(13) . ?
N3 C5 1.486(13) . ?
N3 C39 1.508(14) . ?
N4 C6 1.492(12) . ?
N4 C7 1.480(13) . ?
N4 C54 1.461(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.520(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.533(14) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.500(14) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.530(14) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.504(13) . ?
C10 C11 1.400(15) . ?
C10 C15 1.396(12) . ?
C11 C12 1.410(12) . ?
C12 C13 1.393(12) . ?
C12 C16 1.542(13) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(15) . ?
C14 C15 1.377(13) . ?
C14 C20 1.533(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.540(15) . ?
C16 C18 1.508(15) . ?
C16 C19 1.540(13) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.523(15) . ?
C20 C22 1.534(16) . ?
C20 C23 1.528(15) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.514(14) . ?
C25 C26 1.433(13) . ?
C25 C30 1.388(15) . ?
C26 C27 1.422(14) . ?
C27 C28 1.397(14) . ?
C27 C31 1.542(12) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(14) . ?
C29 C30 1.386(15) . ?
C29 C35 1.538(15) . ?
C30 H30 0.9500 . ?
C31 C32 1.525(15) . ?
C31 C33 1.517(14) . ?
C31 C34 1.532(14) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.560(16) . ?
C35 C37 1.536(18) . ?
C35 C38 1.547(16) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.531(14) . ?
C40 C41 1.403(13) . ?
C40 C45 1.405(12) . ?
C41 C42 1.420(14) . ?
C42 C43 1.403(13) . ?
C42 C46 1.531(15) . ?
C43 H43 0.9500 . ?
C43 C44 1.381(15) . ?
C44 C45 1.393(15) . ?
C44 C50 1.541(12) . ?
C45 H45 0.9500 . ?
C46 C47 1.534(14) . ?
C46 C48 1.533(16) . ?
C46 C49 1.529(15) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.539(15) . ?
C50 C52 1.528(17) . ?
C50 C53 1.506(18) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O100 C101 1.47(3) . ?
O100 C104 1.39(3) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 C102 1.49(3) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C102 C103 1.44(3) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C103 C104 1.51(3) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
O110 C111 1.47(3) . ?
O110 C114 1.37(3) . ?
C111 H11A 0.9900 . ?
C111 H11B 0.9900 . ?
C111 C112 1.50(3) . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C112 C113 1.45(3) . ?
C113 H11E 0.9900 . ?
C113 H11F 0.9900 . ?
C113 C114 1.52(3) . ?
C114 H11G 0.9900 . ?
C114 H11H 0.9900 . ?
O200 C201 1.44(3) . ?
O200 C204 1.40(2) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C201 C202 1.47(2) . ?
C202 H20C 0.9900 . ?
C202 H20D 0.9900 . ?
C202 C203 1.46(3) . ?
C203 H20E 0.9900 . ?
C203 H20F 0.9900 . ?
C203 C204 1.51(3) . ?
C204 H20G 0.9900 . ?
C204 H20H 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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
U1 O1 C11 C10 21.4(17) . . . . ?
U1 O1 C11 C12 -158.3(8) . . . . ?
U1 O2 C26 C25 19.3(16) . . . . ?
U1 O2 C26 C27 -157.1(8) . . . . ?
U1 O3 C41 C40 21.8(17) . . . . ?
U1 O3 C41 C42 -155.8(8) . . . . ?
U1 N1 C1 C2 -38.0(9) . . . . ?
U1 N1 C8 C7 -46.1(9) . . . . ?
U1 N1 C9 C10 -64.9(9) . . . . ?
U1 N2 C2 C1 -49.0(8) . . . . ?
U1 N2 C3 C4 -43.3(10) . . . . ?
U1 N2 C24 C25 -68.7(9) . . . . ?
U1 N3 C4 C3 -46.4(9) . . . . ?
U1 N3 C5 C6 -39.0(10) . . . . ?
U1 N3 C39 C40 -64.3(8) . . . . ?
U1 N4 C6 C5 -49.0(9) . . . . ?
U1 N4 C7 C8 -45.4(9) . . . . ?
O1 C11 C12 C13 176.7(9) . . . . ?
O1 C11 C12 C16 -1.8(15) . . . . ?
O2 C26 C27 C28 172.2(9) . . . . ?
O2 C26 C27 C31 -2.6(15) . . . . ?
O3 C41 C42 C43 -175.9(9) . . . . ?
O3 C41 C42 C46 5.0(15) . . . . ?
N1 C1 C2 N2 60.9(10) . . . . ?
N1 C9 C10 C11 40.6(14) . . . . ?
N1 C9 C10 C15 -148.2(9) . . . . ?
N2 C3 C4 N3 62.4(12) . . . . ?
N2 C24 C25 C26 39.4(14) . . . . ?
N2 C24 C25 C30 -148.5(9) . . . . ?
N3 C5 C6 N4 62.6(11) . . . . ?
N3 C39 C40 C41 44.7(13) . . . . ?
N3 C39 C40 C45 -141.9(9) . . . . ?
N4 C7 C8 N1 64.9(11) . . . . ?
C1 N1 C8 C7 76.0(10) . . . . ?
C1 N1 C9 C10 174.6(8) . . . . ?
C2 N2 C3 C4 -166.6(8) . . . . ?
C2 N2 C24 C25 51.1(11) . . . . ?
C3 N2 C2 C1 75.7(10) . . . . ?
C3 N2 C24 C25 169.8(9) . . . . ?
C4 N3 C5 C6 -161.9(8) . . . . ?
C4 N3 C39 C40 55.6(10) . . . . ?
C5 N3 C4 C3 77.6(10) . . . . ?
C5 N3 C39 C40 174.6(8) . . . . ?
C6 N4 C7 C8 -163.7(8) . . . . ?
C7 N4 C6 C5 69.9(11) . . . . ?
C8 N1 C1 C2 -159.9(8) . . . . ?
C8 N1 C9 C10 56.6(11) . . . . ?
C9 N1 C1 C2 81.7(9) . . . . ?
C9 N1 C8 C7 -166.9(8) . . . . ?
C9 C10 C11 O1 -6.3(15) . . . . ?
C9 C10 C11 C12 173.4(10) . . . . ?
C9 C10 C15 C14 -172.0(9) . . . . ?
C10 C11 C12 C13 -3.0(15) . . . . ?
C10 C11 C12 C16 178.5(9) . . . . ?
C11 C10 C15 C14 -0.3(16) . . . . ?
C11 C12 C13 C14 2.1(16) . . . . ?
C11 C12 C16 C17 59.5(13) . . . . ?
C11 C12 C16 C18 -62.4(12) . . . . ?
C11 C12 C16 C19 177.7(9) . . . . ?
C12 C13 C14 C15 -0.3(16) . . . . ?
C12 C13 C14 C20 -176.6(9) . . . . ?
C13 C12 C16 C17 -118.9(10) . . . . ?
C13 C12 C16 C18 119.1(10) . . . . ?
C13 C12 C16 C19 -0.7(14) . . . . ?
C13 C14 C15 C10 -0.7(16) . . . . ?
C13 C14 C20 C21 -4.9(14) . . . . ?
C13 C14 C20 C22 -125.8(11) . . . . ?
C13 C14 C20 C23 115.3(11) . . . . ?
C15 C10 C11 O1 -177.5(9) . . . . ?
C15 C10 C11 C12 2.2(15) . . . . ?
C15 C14 C20 C21 178.9(9) . . . . ?
C15 C14 C20 C22 57.9(13) . . . . ?
C15 C14 C20 C23 -60.9(13) . . . . ?
C16 C12 C13 C14 -179.4(9) . . . . ?
C20 C14 C15 C10 175.8(10) . . . . ?
C24 N2 C2 C1 -167.1(7) . . . . ?
C24 N2 C3 C4 74.9(10) . . . . ?
C24 C25 C26 O2 -2.3(14) . . . . ?
C24 C25 C26 C27 174.3(9) . . . . ?
C24 C25 C30 C29 -170.4(10) . . . . ?
C25 C26 C27 C28 -4.2(14) . . . . ?
C25 C26 C27 C31 -179.0(9) . . . . ?
C26 C25 C30 C29 2.0(15) . . . . ?
C26 C27 C28 C29 2.0(15) . . . . ?
C26 C27 C31 C32 61.3(12) . . . . ?
C26 C27 C31 C33 -59.4(12) . . . . ?
C26 C27 C31 C34 -179.5(10) . . . . ?
C27 C28 C29 C30 2.2(16) . . . . ?
C27 C28 C29 C35 -174.5(10) . . . . ?
C28 C27 C31 C32 -113.4(10) . . . . ?
C28 C27 C31 C33 125.9(10) . . . . ?
C28 C27 C31 C34 5.7(14) . . . . ?
C28 C29 C30 C25 -4.2(15) . . . . ?
C28 C29 C35 C36 -1.8(16) . . . . ?
C28 C29 C35 C37 -122.5(11) . . . . ?
C28 C29 C35 C38 117.7(11) . . . . ?
C30 C25 C26 O2 -174.3(9) . . . . ?
C30 C25 C26 C27 2.3(14) . . . . ?
C30 C29 C35 C36 -178.4(11) . . . . ?
C30 C29 C35 C37 60.9(13) . . . . ?
C30 C29 C35 C38 -58.9(14) . . . . ?
C31 C27 C28 C29 176.8(10) . . . . ?
C35 C29 C30 C25 172.6(10) . . . . ?
C39 N3 C4 C3 -166.1(8) . . . . ?
C39 N3 C5 C6 80.7(9) . . . . ?
C39 C40 C41 O3 -10.9(14) . . . . ?
C39 C40 C41 C42 166.7(9) . . . . ?
C39 C40 C45 C44 -170.4(9) . . . . ?
C40 C41 C42 C43 6.5(14) . . . . ?
C40 C41 C42 C46 -172.6(9) . . . . ?
C41 C40 C45 C44 3.3(15) . . . . ?
C41 C42 C43 C44 -3.7(16) . . . . ?
C41 C42 C46 C47 57.7(13) . . . . ?
C41 C42 C46 C48 -64.3(13) . . . . ?
C41 C42 C46 C49 176.4(10) . . . . ?
C42 C43 C44 C45 0.7(17) . . . . ?
C42 C43 C44 C50 -179.4(10) . . . . ?
C43 C42 C46 C47 -121.3(11) . . . . ?
C43 C42 C46 C48 116.6(11) . . . . ?
C43 C42 C46 C49 -2.6(15) . . . . ?
C43 C44 C45 C40 -0.4(15) . . . . ?
C43 C44 C50 C51 -72.4(13) . . . . ?
C43 C44 C50 C52 46.8(14) . . . . ?
C43 C44 C50 C53 166.3(11) . . . . ?
C45 C40 C41 O3 175.9(9) . . . . ?
C45 C40 C41 C42 -6.4(14) . . . . ?
C45 C44 C50 C51 107.6(12) . . . . ?
C45 C44 C50 C52 -133.3(11) . . . . ?
C45 C44 C50 C53 -13.7(15) . . . . ?
C46 C42 C43 C44 175.4(10) . . . . ?
C50 C44 C45 C40 179.6(10) . . . . ?
C54 N4 C6 C5 -171.6(9) . . . . ?
C54 N4 C7 C8 78.3(10) . . . . ?
O100 C101 C102 C103 -21(5) . . . . ?
C101 O100 C104 C103 -13(4) . . . . ?
C101 C102 C103 C104 12(5) . . . . ?
C102 C103 C104 O100 0(4) . . . . ?
C104 O100 C101 C102 20(4) . . . . ?
O110 C111 C112 C113 33(8) . . . . ?
C111 O110 C114 C113 7(8) . . . . ?
C111 C112 C113 C114 -28(7) . . . . ?
C112 C113 C114 O110 13(7) . . . . ?
C114 O110 C111 C112 -23(8) . . . . ?
O200 C201 C202 C203 10(4) . . . . ?
C201 O200 C204 C203 -2(4) . . . . ?
C201 C202 C203 C204 -11(4) . . . . ?
C202 C203 C204 O200 8(3) . . . . ?
C204 O200 C201 C202 -4(4) . . . . ?
