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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/1/56/75/1567567.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_1567567
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_formula_moiety         'C54 H85 F1.8 N4 O3 U, 2(C4 H10 O)'
_chemical_formula_sum            'C62 H105 F1.79 N4 O5 U'
_chemical_formula_weight         1258.63
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-11-19
_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                 102.1680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5741(5)
_cell_length_b                   15.3727(6)
_cell_length_c                   30.4035(12)
_cell_measurement_reflns_used    9590
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.59
_cell_measurement_theta_min      2.65
_cell_volume                     6201.8(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS, 2016)'
_computing_data_collection       'Bruker APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_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_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa ImuS Duo Photon II CPAD'
_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  0.0469
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            118302
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.602
_diffrn_reflns_theta_min         1.808
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.671
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0984 before and 0.0539 after correction.
The Ratio of minimum to maximum transmission is 0.7754.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_description       prism
_exptl_crystal_F_000             2613
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: diethylether, n-pentane'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.362
_refine_diff_density_min         -2.120
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     700
_refine_ls_number_reflns         17438
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0200P)²+14.7744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0758
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15223
_reflns_number_total             17438
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc02736d2.cif
_cod_data_source_block           jbh1909a
_cod_database_code               1567567
_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   0.706
_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
C101 \\sim C102 \\sim O103 \\sim C104 \\sim C105: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
3. Others
 Sof(U1A)=1-FVAR(1)
 Sof(U1)=Sof(F1)=FVAR(1)
4.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),
 C102(H10D,H10E), C104(H10F,H10G), C202(H20D,H20E), C204(H20F,H20G)
4.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C15(H15), C28(H28), C30(H30), C43(H43), C45(H45)
4.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), C101(H10A,H10B,H10C), C105(H10H,H10I,H10J), C201(H20A,H20B,H20C),
 C205(H20H,H20I,H20J)
;
_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 0.19368(9) 0.32989(7) 0.70588(4) 0.01074(10) Uani 0.797(6) 1 d . . P A 1
U1A U 0.1798(3) 0.3412(3) 0.70889(16) 0.0132(5) Uani 0.203(6) 1 d . . P A 2
F1 F 0.25383(14) 0.21705(13) 0.68242(7) 0.0152(6) Uani 0.797(6) 1 d . . P A 1
F2 F 0.14807(12) 0.22808(11) 0.74345(6) 0.0180(3) Uani 1 1 d . . . . .
O1 O 0.33643(14) 0.31504(13) 0.74994(6) 0.0160(4) Uani 1 1 d . . . . .
O2 O 0.27065(13) 0.38666(12) 0.66023(6) 0.0132(4) Uani 1 1 d . . . . .
O3 O 0.08146(14) 0.28993(13) 0.64914(6) 0.0153(4) Uani 1 1 d . . . . .
N1 N 0.19998(16) 0.39143(15) 0.79643(8) 0.0127(4) Uani 1 1 d . . . . .
N2 N 0.24559(16) 0.50782(15) 0.72433(7) 0.0129(4) Uani 1 1 d . . . . .
N3 N 0.04637(16) 0.46695(15) 0.66577(8) 0.0142(4) Uani 1 1 d . . . . .
N4 N -0.00333(16) 0.35129(15) 0.73572(8) 0.0153(5) Uani 1 1 d . . . . .
C1 C 0.2627(2) 0.47199(18) 0.80553(9) 0.0149(5) Uani 1 1 d . . . . .
H1A H 0.334506 0.456752 0.807814 0.018 Uiso 1 1 calc R . . . .
H1B H 0.255745 0.497139 0.834695 0.018 Uiso 1 1 calc R . . . .
C2 C 0.2317(2) 0.53865(18) 0.76897(9) 0.0152(5) Uani 1 1 d . . . . .
H2A H 0.159939 0.553669 0.766812 0.018 Uiso 1 1 calc R . . . .
H2B H 0.271949 0.592176 0.777187 0.018 Uiso 1 1 calc R . . . .
C3 C 0.1907(2) 0.56815(18) 0.68938(10) 0.0153(5) Uani 1 1 d . . . . .
H3A H 0.213389 0.558234 0.660892 0.018 Uiso 1 1 calc R . . . .
H3B H 0.207615 0.628863 0.698947 0.018 Uiso 1 1 calc R . . . .
C4 C 0.0783(2) 0.55609(18) 0.68124(10) 0.0164(5) Uani 1 1 d . . . . .
H4A H 0.055424 0.568403 0.709439 0.020 Uiso 1 1 calc R . . . .
H4B H 0.045376 0.598518 0.658308 0.020 Uiso 1 1 calc R . . . .
C5 C -0.0578(2) 0.45323(19) 0.67237(10) 0.0174(5) Uani 1 1 d . . . . .
H5A H -0.089411 0.404922 0.652868 0.021 Uiso 1 1 calc R . . . .
H5B H -0.098061 0.506427 0.663299 0.021 Uiso 1 1 calc R . . . .
C6 C -0.0588(2) 0.4321(2) 0.72095(10) 0.0180(6) Uani 1 1 d . . . . .
H6A H -0.027901 0.480734 0.740393 0.022 Uiso 1 1 calc R . . . .
H6B H -0.129378 0.425838 0.724350 0.022 Uiso 1 1 calc R . . . .
C7 C 0.0194(2) 0.34592(19) 0.78534(9) 0.0164(5) Uani 1 1 d . . . . .
H7A H 0.041707 0.286089 0.794535 0.020 Uiso 1 1 calc R . . . .
H7B H -0.042939 0.357629 0.796356 0.020 Uiso 1 1 calc R . . . .
C8 C 0.1000(2) 0.40937(19) 0.80709(10) 0.0164(5) Uani 1 1 d . . . . .
H8A H 0.078661 0.468956 0.796961 0.020 Uiso 1 1 calc R . . . .
H8B H 0.106514 0.407187 0.840123 0.020 Uiso 1 1 calc R . . . .
C9 C 0.24830(19) 0.32048(18) 0.82707(9) 0.0145(5) Uani 1 1 d . . . . .
H9A H 0.211833 0.265602 0.817552 0.017 Uiso 1 1 calc R . . . .
H9B H 0.239331 0.333792 0.857839 0.017 Uiso 1 1 calc R . . . .
C10 C 0.35917(19) 0.30539(18) 0.82908(9) 0.0137(5) Uani 1 1 d . . . . .
C11 C 0.39842(19) 0.29832(18) 0.78992(9) 0.0141(5) Uani 1 1 d . . . . .
C12 C 0.50189(19) 0.27645(18) 0.79368(9) 0.0142(5) Uani 1 1 d . . . . .
C13 C 0.5607(2) 0.26806(19) 0.83709(9) 0.0160(5) Uani 1 1 d . . . . .
H13 H 0.629773 0.253365 0.839994 0.019 Uiso 1 1 calc R . . . .
C14 C 0.5248(2) 0.27984(18) 0.87654(9) 0.0154(5) Uani 1 1 d . . . . .
C15 C 0.4227(2) 0.29769(18) 0.87120(9) 0.0155(5) Uani 1 1 d . . . . .
H15 H 0.395284 0.304893 0.897257 0.019 Uiso 1 1 calc R . . . .
C16 C 0.54974(19) 0.26317(19) 0.75249(9) 0.0160(5) Uani 1 1 d . . . . .
C17 C 0.6623(2) 0.2406(2) 0.76585(11) 0.0252(7) Uani 1 1 d . . . . .
H17A H 0.688696 0.230483 0.738674 0.038 Uiso 1 1 calc GR . . . .
H17B H 0.671089 0.187915 0.784434 0.038 Uiso 1 1 calc GR . . . .
H17C H 0.698832 0.288905 0.782969 0.038 Uiso 1 1 calc GR . . . .
C18 C 0.5398(2) 0.3466(2) 0.72430(10) 0.0208(6) Uani 1 1 d . . . . .
H18A H 0.468472 0.358141 0.711690 0.031 Uiso 1 1 calc GR . . . .
H18B H 0.575879 0.339511 0.699785 0.031 Uiso 1 1 calc GR . . . .
H18C H 0.568833 0.395472 0.743400 0.031 Uiso 1 1 calc GR . . . .
C19 C 0.4974(2) 0.18854(19) 0.72295(10) 0.0194(6) Uani 1 1 d . . . . .
H19A H 0.424337 0.198055 0.716253 0.029 Uiso 1 1 calc GR . . . .
H19B H 0.512779 0.133248 0.738963 0.029 Uiso 1 1 calc GR . . . .
H19C H 0.521557 0.186707 0.694786 0.029 Uiso 1 1 calc GR . . . .
C20 C 0.5962(2) 0.2704(2) 0.92256(9) 0.0179(6) Uani 1 1 d . . . . .
C21 C 0.5486(2) 0.3029(2) 0.96098(10) 0.0215(6) Uani 1 1 d . . . . .
H21A H 0.528317 0.363854 0.955578 0.032 Uiso 1 1 calc GR . . . .
H21B H 0.597805 0.298280 0.989531 0.032 Uiso 1 1 calc GR . . . .
H21C H 0.489312 0.267547 0.962377 0.032 Uiso 1 1 calc GR . . . .
C22 C 0.6241(2) 0.1745(2) 0.93094(10) 0.0252(6) Uani 1 1 d . . . . .
H22A H 0.564099 0.141379 0.933816 0.038 Uiso 1 1 calc GR . . . .
H22B H 0.675601 0.168974 0.958725 0.038 Uiso 1 1 calc GR . . . .
H22C H 0.650569 0.151654 0.905629 0.038 Uiso 1 1 calc GR . . . .
C23 C 0.6928(2) 0.3231(2) 0.92359(11) 0.0266(7) Uani 1 1 d . . . . .
H23A H 0.727292 0.300630 0.900703 0.040 Uiso 1 1 calc GR . . . .
H23B H 0.737282 0.317948 0.953363 0.040 Uiso 1 1 calc GR . . . .
H23C H 0.675353 0.384385 0.917342 0.040 Uiso 1 1 calc GR . . . .
C24 C 0.35532(19) 0.51547(18) 0.72438(9) 0.0137(5) Uani 1 1 d . . . . .
H24A H 0.392108 0.471383 0.745325 0.016 Uiso 1 1 calc R . . . .
H24B H 0.378786 0.573439 0.736400 0.016 Uiso 1 1 calc R . . . .
C25 C 0.38374(19) 0.50418(18) 0.67925(9) 0.0135(5) Uani 1 1 d . . . . .
C26 C 0.34442(19) 0.43710(18) 0.64966(9) 0.0126(5) Uani 1 1 d . . . . .
C27 C 0.3827(2) 0.42113(18) 0.61055(9) 0.0141(5) Uani 1 1 d . . . . .
C28 C 0.4597(2) 0.47610(19) 0.60310(9) 0.0157(5) Uani 1 1 d . . . . .
H28 H 0.486727 0.466239 0.577131 0.019 Uiso 1 1 calc R . . . .
C29 C 0.49925(19) 0.54451(19) 0.63156(9) 0.0151(5) Uani 1 1 d . . . . .
C30 C 0.45917(19) 0.55740(18) 0.66954(9) 0.0148(5) Uani 1 1 d . . . . .
H30 H 0.484023 0.603861 0.689397 0.018 Uiso 1 1 calc R . . . .
C31 C 0.3473(2) 0.34355(19) 0.57958(9) 0.0165(5) Uani 1 1 d . . . . .
C32 C 0.3944(2) 0.3439(2) 0.53780(10) 0.0235(6) Uani 1 1 d . . . . .
H32A H 0.377050 0.398252 0.521136 0.035 Uiso 1 1 calc GR . . . .
H32B H 0.368374 0.294486 0.518442 0.035 Uiso 1 1 calc GR . . . .
H32C H 0.467843 0.339137 0.547202 0.035 Uiso 1 1 calc GR . . . .
C33 C 0.2325(2) 0.3438(2) 0.56273(10) 0.0208(6) Uani 1 1 d . . . . .
H33A H 0.199714 0.340442 0.588475 0.031 Uiso 1 1 calc GR . . . .
H33B H 0.212495 0.293581 0.543008 0.031 Uiso 1 1 calc GR . . . .
H33C H 0.211969 0.397516 0.545934 0.031 Uiso 1 1 calc GR . . . .
C34 C 0.3798(2) 0.2591(2) 0.60563(10) 0.0220(6) Uani 1 1 d . . . . .
H34A H 0.453336 0.258259 0.615548 0.033 Uiso 1 1 calc GR . . . .
H34B H 0.358051 0.209045 0.586037 0.033 Uiso 1 1 calc GR . . . .
H34C H 0.348777 0.256180 0.631921 0.033 Uiso 1 1 calc GR . . . .
C35 C 0.5885(2) 0.5977(2) 0.62281(10) 0.0191(6) Uani 1 1 d . . . . .
C36 C 0.6001(3) 0.6839(3) 0.64899(14) 0.0415(10) Uani 1 1 d . . . . .
H36A H 0.537386 0.717332 0.640895 0.062 Uiso 1 1 calc GR . . . .
H36B H 0.655515 0.717622 0.641401 0.062 Uiso 1 1 calc GR . . . .
H36C H 0.614753 0.671837 0.681362 0.062 Uiso 1 1 calc GR . . . .
C37 C 0.6841(3) 0.5438(3) 0.63832(17) 0.0494(12) Uani 1 1 d . . . . .
H37A H 0.690105 0.527201 0.669895 0.074 Uiso 1 1 calc GR . . . .
H37B H 0.742982 0.578260 0.635228 0.074 Uiso 1 1 calc GR . . . .
H37C H 0.680497 0.491256 0.619770 0.074 Uiso 1 1 calc GR . . . .
C38 C 0.5764(3) 0.6199(3) 0.57313(11) 0.0326(8) Uani 1 1 d . . . . .
H38A H 0.571914 0.566130 0.555534 0.049 Uiso 1 1 calc GR . . . .
H38B H 0.634607 0.653890 0.568712 0.049 Uiso 1 1 calc GR . . . .
H38C H 0.514725 0.654084 0.563187 0.049 Uiso 1 1 calc GR . . . .
C39 C 0.0477(2) 0.46118(18) 0.61681(9) 0.0152(5) Uani 1 1 d . . . . .
H39A H 0.118630 0.459080 0.613504 0.018 Uiso 1 1 calc R . . . .
H39B H 0.017134 0.514795 0.601771 0.018 Uiso 1 1 calc R . . . .
C40 C -0.0073(2) 0.38373(18) 0.59296(9) 0.0146(5) Uani 1 1 d . . . . .
C41 C 0.01503(19) 0.29896(18) 0.60949(9) 0.0138(5) Uani 1 1 d . . . . .
C42 C -0.0324(2) 0.22698(18) 0.58489(9) 0.0148(5) Uani 1 1 d . . . . .
C43 C -0.1062(2) 0.24476(19) 0.54606(9) 0.0168(5) Uani 1 1 d . . . . .
H43 H -0.140281 0.196976 0.529750 0.020 Uiso 1 1 calc R . . . .
C44 C -0.13241(19) 0.3282(2) 0.53010(9) 0.0173(5) Uani 1 1 d . . . . .
C45 C -0.0797(2) 0.39739(19) 0.55411(10) 0.0166(5) Uani 1 1 d . . . . .
H45 H -0.093978 0.455111 0.543512 0.020 Uiso 1 1 calc R . . . .
C46 C -0.0004(2) 0.13291(19) 0.59801(10) 0.0173(5) Uani 1 1 d . . . . .
C47 C -0.0637(2) 0.0663(2) 0.56647(11) 0.0265(7) Uani 1 1 d . . . . .
H47A H -0.134904 0.072904 0.567674 0.040 Uiso 1 1 calc GR . . . .
H47B H -0.041236 0.007333 0.576010 0.040 Uiso 1 1 calc GR . . . .
H47C H -0.055397 0.076015 0.535607 0.040 Uiso 1 1 calc GR . . . .
C48 C -0.0113(2) 0.11068(19) 0.64608(10) 0.0207(6) Uani 1 1 d . . . . .
H48A H 0.035705 0.146235 0.667676 0.031 Uiso 1 1 calc GR . . . .
H48B H 0.003929 0.048956 0.652077 0.031 Uiso 1 1 calc GR . . . .
H48C H -0.080460 0.122677 0.649106 0.031 Uiso 1 1 calc GR . . . .
C49 C 0.1105(2) 0.1209(2) 0.59453(10) 0.0203(6) Uani 1 1 d . . . . .
H49A H 0.118079 0.136530 0.564162 0.030 Uiso 1 1 calc GR . . . .
H49B H 0.130279 0.060085 0.600641 0.030 Uiso 1 1 calc GR . . . .
H49C H 0.153609 0.158550 0.616558 0.030 Uiso 1 1 calc GR . . . .
C50 C -0.2165(2) 0.34759(19) 0.48857(10) 0.0196(6) Uani 1 1 d . . . . .
C51 C -0.1718(2) 0.3933(2) 0.45211(11) 0.0269(7) Uani 1 1 d . . . . .
H51A H -0.134112 0.444907 0.464986 0.040 Uiso 1 1 calc GR . . . .
H51B H -0.226396 0.410735 0.427149 0.040 Uiso 1 1 calc GR . . . .
H51C H -0.126381 0.353226 0.441008 0.040 Uiso 1 1 calc GR . . . .
C52 C -0.2703(3) 0.2652(2) 0.46815(11) 0.0298(7) Uani 1 1 d . . . . .
H52A H -0.221014 0.225011 0.459931 0.045 Uiso 1 1 calc GR . . . .
H52B H -0.320957 0.280305 0.441233 0.045 Uiso 1 1 calc GR . . . .
H52C H -0.303253 0.237241 0.490193 0.045 Uiso 1 1 calc GR . . . .
C53 C -0.2950(2) 0.4084(2) 0.50202(11) 0.0273(7) Uani 1 1 d . . . . .
H53A H -0.324288 0.380303 0.525215 0.041 Uiso 1 1 calc GR . . . .
H53B H -0.348302 0.420706 0.475590 0.041 Uiso 1 1 calc GR . . . .
H53C H -0.262378 0.462903 0.513828 0.041 Uiso 1 1 calc GR . . . .
C54 C -0.0669(2) 0.27623(19) 0.71821(10) 0.0191(6) Uani 1 1 d . . . . .
H54A H -0.129046 0.277879 0.729795 0.029 Uiso 1 1 calc GR . . . .
H54B H -0.030355 0.222260 0.727922 0.029 Uiso 1 1 calc GR . . . .
H54C H -0.083778 0.278592 0.685269 0.029 Uiso 1 1 calc GR . . . .
C101 C 0.7755(5) 0.0307(4) 0.7139(3) 0.096(2) Uani 1 1 d . U . . .
H10A H 0.846084 0.047359 0.716243 0.144 Uiso 1 1 calc GR . . . .
H10B H 0.771266 -0.032012 0.718888 0.144 Uiso 1 1 calc GR . . . .
H10C H 0.748000 0.062151 0.736715 0.144 Uiso 1 1 calc GR . . . .
C102 C 0.7155(4) 0.0535(4) 0.6677(2) 0.0742(16) Uani 1 1 d . U . . .
H10D H 0.740126 0.019136 0.644628 0.089 Uiso 1 1 calc R . . . .
H10E H 0.643510 0.039290 0.665592 0.089 Uiso 1 1 calc R . . . .
O103 O 0.7261(2) 0.1428(2) 0.65983(11) 0.0504(8) Uani 1 1 d . U . . .
C104 C 0.6745(3) 0.1736(4) 0.61743(17) 0.0630(14) Uani 1 1 d . U . . .
H10F H 0.601569 0.161342 0.613450 0.076 Uiso 1 1 calc R . . . .
H10G H 0.699703 0.143357 0.593246 0.076 Uiso 1 1 calc R . . . .
C105 C 0.6910(4) 0.2698(4) 0.61440(17) 0.0674(16) Uani 1 1 d . U . . .
H10H H 0.666965 0.299399 0.638705 0.101 Uiso 1 1 calc GR . . . .
H10I H 0.653648 0.291376 0.585294 0.101 Uiso 1 1 calc GR . . . .
H10J H 0.762999 0.281479 0.617216 0.101 Uiso 1 1 calc GR . . . .
C201 C 0.7920(5) 0.4947(4) 1.0265(3) 0.088(2) Uani 1 1 d . . . . .
H20A H 0.808086 0.554450 1.019272 0.132 Uiso 1 1 calc GR . . . .
H20B H 0.789453 0.490968 1.058436 0.132 Uiso 1 1 calc GR . . . .
H20C H 0.726472 0.478116 1.008092 0.132 Uiso 1 1 calc GR . . . .
C202 C 0.8723(5) 0.4338(4) 1.01690(19) 0.0761(17) Uani 1 1 d . . . . .
H20D H 0.936324 0.444953 1.038661 0.091 Uiso 1 1 calc R . . . .
H20E H 0.852029 0.372962 1.020909 0.091 Uiso 1 1 calc R . . . .
O203 O 0.8877(3) 0.4449(3) 0.97234(14) 0.0792(12) Uani 1 1 d . . . . .
C204 C 0.9610(5) 0.3824(5) 0.9619(3) 0.088(2) Uani 1 1 d . . . . .
H20F H 0.938651 0.322244 0.966026 0.106 Uiso 1 1 calc R . . . .
H20G H 1.027564 0.391566 0.982065 0.106 Uiso 1 1 calc R . . . .
C205 C 0.9680(7) 0.3967(6) 0.9140(2) 0.112(3) Uani 1 1 d . . . . .
H20H H 0.900054 0.399524 0.895074 0.168 Uiso 1 1 calc GR . . . .
H20I H 1.005153 0.348491 0.904037 0.168 Uiso 1 1 calc GR . . . .
H20J H 1.003420 0.451465 0.911566 0.168 Uiso 1 1 calc GR . . . .
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'
F F 0.0171 0.0103 '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'
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
F1 U1 F2 75.56(8) . . ?
F1 U1 O1 75.97(9) . . ?
F1 U1 O3 75.58(8) . . ?
F1 U1 N1 130.98(8) . . ?
F1 U1 N2 139.46(9) . . ?
F1 U1 N3 135.90(9) . . ?
F2 U1 O1 84.92(8) . . ?
F2 U1 O3 89.03(8) . . ?
F2 U1 N1 71.35(7) . . ?
F2 U1 N2 134.04(8) . . ?
F2 U1 N3 119.89(8) . . ?
O1 U1 O3 151.53(10) . . ?
O1 U1 N1 66.11(7) . . ?
O1 U1 N2 79.87(8) . . ?
O1 U1 N3 141.08(9) . . ?
O2 U1 F1 80.53(9) . . ?
O2 U1 F2 155.96(9) . . ?
O2 U1 O1 86.93(8) . . ?
O2 U1 O3 87.43(9) . . ?
O2 U1 N1 125.09(8) . . ?
O2 U1 N2 66.02(7) . . ?
O2 U1 N3 79.63(8) . . ?
O3 U1 N1 137.29(9) . . ?
O3 U1 N2 122.64(8) . . ?
O3 U1 N3 64.57(7) . . ?
N1 U1 N3 92.34(7) . . ?
N2 U1 N1 62.80(7) . . ?
N2 U1 N3 61.27(7) . . ?
F2 U1A O1 81.18(18) . . ?
F2 U1A O2 141.6(3) . . ?
F2 U1A O3 87.9(2) . . ?
F2 U1A N1 74.82(15) . . ?
F2 U1A N2 141.2(2) . . ?
F2 U1A N3 128.52(19) . . ?
F2 U1A N4 67.23(13) . . ?
O1 U1A N1 67.84(14) . . ?
O1 U1A N2 80.56(16) . . ?
O1 U1A N3 145.7(2) . . ?
O1 U1A N4 130.0(2) . . ?
O2 U1A O1 80.50(15) . . ?
O2 U1A N1 127.1(2) . . ?
O2 U1A N2 67.16(14) . . ?
O2 U1A N3 82.27(17) . . ?
O2 U1A N4 146.3(2) . . ?
O3 U1A O1 137.8(3) . . ?
O3 U1A O2 83.50(18) . . ?
O3 U1A N1 147.1(2) . . ?
O3 U1A N2 127.6(2) . . ?
O3 U1A N3 68.41(14) . . ?
O3 U1A N4 80.50(15) . . ?
N1 U1A N3 100.62(18) . . ?
N1 U1A N4 67.04(13) . . ?
N2 U1A N1 66.63(14) . . ?
N2 U1A N3 65.43(14) . . ?
N2 U1A N4 100.25(18) . . ?
N4 U1A N3 64.25(12) . . ?
C11 O1 U1 154.40(17) . . ?
C11 O1 U1A 150.0(2) . . ?
C26 O2 U1 152.91(17) . . ?
C26 O2 U1A 151.1(2) . . ?
C41 O3 U1 156.71(18) . . ?
C41 O3 U1A 152.8(2) . . ?
C1 N1 U1 110.37(15) . . ?
C1 N1 U1A 110.55(18) . . ?
C8 N1 U1 115.01(16) . . ?
C8 N1 U1A 110.90(18) . . ?
C8 N1 C1 108.5(2) . . ?
C8 N1 C9 107.5(2) . . ?
C9 N1 U1 106.00(15) . . ?
C9 N1 U1A 110.01(19) . . ?
C9 N1 C1 109.3(2) . . ?
C2 N2 U1 114.32(16) . . ?
C2 N2 U1A 110.95(18) . . ?
C2 N2 C3 108.2(2) . . ?
C2 N2 C24 107.0(2) . . ?
C3 N2 U1 113.09(16) . . ?
C3 N2 U1A 111.55(19) . . ?
C3 N2 C24 107.5(2) . . ?
C24 N2 U1 106.31(15) . . ?
C24 N2 U1A 111.42(18) . . ?
C4 N3 U1 113.38(15) . . ?
C4 N3 U1A 112.01(19) . . ?
C4 N3 C5 108.2(2) . . ?
C4 N3 C39 107.8(2) . . ?
C5 N3 U1 114.83(16) . . ?
C5 N3 U1A 112.45(19) . . ?
C5 N3 C39 109.7(2) . . ?
C39 N3 U1 102.57(15) . . ?
C39 N3 U1A 106.55(18) . . ?
C6 N4 U1A 112.89(19) . . ?
C6 N4 C7 110.0(2) . . ?
C7 N4 U1A 106.83(18) . . ?
C54 N4 U1A 110.05(19) . . ?
C54 N4 C6 109.1(2) . . ?
C54 N4 C7 107.8(2) . . ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
N1 C1 C2 111.5(2) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
N2 C2 C1 112.8(2) . . ?
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 109.2 . . ?
N2 C3 H3B 109.2 . . ?
N2 C3 C4 112.2(2) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
N3 C4 C3 112.6(2) . . ?
N3 C4 H4A 109.1 . . ?
N3 C4 H4B 109.1 . . ?
C3 C4 H4A 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
N3 C5 H5A 109.3 . . ?
N3 C5 H5B 109.3 . . ?
N3 C5 C6 111.5(2) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
N4 C6 C5 111.7(2) . . ?
N4 C6 H6A 109.3 . . ?
N4 C6 H6B 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
N4 C7 H7A 109.0 . . ?
N4 C7 H7B 109.0 . . ?
N4 C7 C8 112.8(2) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
N1 C8 C7 113.3(2) . . ?
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 108.3 . . ?
N1 C9 H9B 108.3 . . ?
N1 C9 C10 116.1(2) . . ?
H9A C9 H9B 107.4 . . ?
C10 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
C11 C10 C9 121.9(2) . . ?
C15 C10 C9 118.0(2) . . ?
C15 C10 C11 120.1(2) . . ?
O1 C11 C10 118.2(2) . . ?
O1 C11 C12 122.3(2) . . ?
C10 C11 C12 119.5(2) . . ?
C11 C12 C16 122.9(2) . . ?
C13 C12 C11 117.1(2) . . ?
C13 C12 C16 120.0(2) . . ?
C12 C13 H13 117.8 . . ?
C12 C13 C14 124.4(2) . . ?
C14 C13 H13 117.8 . . ?
C13 C14 C20 120.3(2) . . ?
C15 C14 C13 116.4(2) . . ?
C15 C14 C20 123.3(2) . . ?
C10 C15 H15 118.8 . . ?
C14 C15 C10 122.3(3) . . ?
C14 C15 H15 118.8 . . ?
C17 C16 C12 112.4(2) . . ?
C17 C16 C19 107.3(2) . . ?
C18 C16 C12 110.0(2) . . ?
C18 C16 C17 107.6(2) . . ?
C18 C16 C19 108.8(2) . . ?
C19 C16 C12 110.6(2) . . ?
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 C21 112.2(2) . . ?
C14 C20 C23 109.9(2) . . ?
C21 C20 C23 107.9(2) . . ?
C22 C20 C14 109.3(2) . . ?
C22 C20 C21 108.5(3) . . ?
C22 C20 C23 108.9(3) . . ?
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 108.3 . . ?
N2 C24 H24B 108.3 . . ?
N2 C24 C25 115.8(2) . . ?
H24A C24 H24B 107.4 . . ?
C25 C24 H24A 108.3 . . ?
C25 C24 H24B 108.3 . . ?
C26 C25 C24 122.2(2) . . ?
C30 C25 C24 117.8(2) . . ?
C30 C25 C26 119.7(2) . . ?
O2 C26 C25 118.0(2) . . ?
O2 C26 C27 121.3(2) . . ?
C25 C26 C27 120.7(2) . . ?
C26 C27 C31 121.9(2) . . ?
C28 C27 C26 116.7(2) . . ?
C28 C27 C31 121.2(2) . . ?
C27 C28 H28 118.1 . . ?
C29 C28 C27 123.9(2) . . ?
C29 C28 H28 118.1 . . ?
C28 C29 C35 120.6(2) . . ?
C30 C29 C28 117.1(2) . . ?
C30 C29 C35 122.1(3) . . ?
C25 C30 C29 121.8(3) . . ?
C25 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C27 C31 C32 112.0(2) . . ?
C27 C31 C33 111.6(2) . . ?
C27 C31 C34 108.8(2) . . ?
C33 C31 C32 107.1(2) . . ?
C33 C31 C34 109.6(2) . . ?
C34 C31 C32 107.7(2) . . ?
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 111.6(2) . . ?
C37 C35 C29 108.0(3) . . ?
C37 C35 C36 108.7(3) . . ?
C38 C35 C29 111.6(2) . . ?
C38 C35 C36 107.3(3) . . ?
C38 C35 C37 109.6(3) . . ?
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 108.6 . . ?
N3 C39 H39B 108.6 . . ?
N3 C39 C40 114.7(2) . . ?
H39A C39 H39B 107.6 . . ?
C40 C39 H39A 108.6 . . ?
C40 C39 H39B 108.6 . . ?
C41 C40 C39 120.8(2) . . ?
C45 C40 C39 118.8(2) . . ?
C45 C40 C41 120.4(3) . . ?
O3 C41 C40 117.8(2) . . ?
O3 C41 C42 122.4(2) . . ?
C40 C41 C42 119.8(2) . . ?
C41 C42 C46 121.8(2) . . ?
C43 C42 C41 117.2(3) . . ?
C43 C42 C46 120.9(2) . . ?
C42 C43 H43 118.1 . . ?
C44 C43 C42 123.9(3) . . ?
C44 C43 H43 118.1 . . ?
C43 C44 C45 117.0(3) . . ?
C43 C44 C50 123.7(3) . . ?
C45 C44 C50 119.2(3) . . ?
C40 C45 C44 121.5(3) . . ?
C40 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
C42 C46 C48 112.1(2) . . ?
C42 C46 C49 108.7(2) . . ?
C47 C46 C42 112.0(2) . . ?
C47 C46 C48 107.0(2) . . ?
C47 C46 C49 107.6(3) . . ?
C48 C46 C49 109.2(2) . . ?
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 109.9(2) . . ?
C52 C50 C44 112.3(2) . . ?
C52 C50 C51 108.2(3) . . ?
C52 C50 C53 108.3(3) . . ?
C53 C50 C44 109.6(2) . . ?
C53 C50 C51 108.4(3) . . ?
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 . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
C101 C102 H10D 109.8 . . ?
C101 C102 H10E 109.8 . . ?
H10D C102 H10E 108.3 . . ?
O103 C102 C101 109.2(5) . . ?
O103 C102 H10D 109.8 . . ?
O103 C102 H10E 109.8 . . ?
C102 O103 C104 115.7(5) . . ?
O103 C104 H10F 109.8 . . ?
O103 C104 H10G 109.8 . . ?
O103 C104 C105 109.6(4) . . ?
H10F C104 H10G 108.2 . . ?
C105 C104 H10F 109.8 . . ?
C105 C104 H10G 109.8 . . ?
C104 C105 H10H 109.5 . . ?
C104 C105 H10I 109.5 . . ?
C104 C105 H10J 109.5 . . ?
H10H C105 H10I 109.5 . . ?
H10H C105 H10J 109.5 . . ?
H10I C105 H10J 109.5 . . ?
H20A C201 H20B 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
C202 C201 H20A 109.5 . . ?
C202 C201 H20B 109.5 . . ?
C202 C201 H20C 109.5 . . ?
C201 C202 H20D 109.3 . . ?
C201 C202 H20E 109.3 . . ?
H20D C202 H20E 108.0 . . ?
O203 C202 C201 111.5(5) . . ?
O203 C202 H20D 109.3 . . ?
O203 C202 H20E 109.3 . . ?
C202 O203 C204 111.8(5) . . ?
O203 C204 H20F 110.2 . . ?
O203 C204 H20G 110.2 . . ?
O203 C204 C205 107.5(6) . . ?
H20F C204 H20G 108.5 . . ?
C205 C204 H20F 110.2 . . ?
C205 C204 H20G 110.2 . . ?
C204 C205 H20H 109.5 . . ?
C204 C205 H20I 109.5 . . ?
C204 C205 H20J 109.5 . . ?
H20H C205 H20I 109.5 . . ?
H20H C205 H20J 109.5 . . ?
H20I C205 H20J 109.5 . . ?
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 F1 2.105(2) . ?
U1 F2 2.106(2) . ?
U1 O1 2.123(2) . ?
U1 O2 2.096(2) . ?
U1 O3 2.137(2) . ?
U1 N1 2.895(3) . ?
U1 N2 2.851(3) . ?
U1 N3 2.983(3) . ?
U1A F2 2.122(5) . ?
U1A O1 2.263(5) . ?
U1A O2 2.229(5) . ?
U1A O3 2.163(5) . ?
U1A N1 2.729(5) . ?
U1A N2 2.721(6) . ?
U1A N3 2.782(5) . ?
U1A N4 2.779(5) . ?
O1 C11 1.349(3) . ?
O2 C26 1.357(3) . ?
O3 C41 1.352(3) . ?
N1 C1 1.496(3) . ?
N1 C8 1.486(3) . ?
N1 C9 1.493(3) . ?
N2 C2 1.487(3) . ?
N2 C3 1.487(3) . ?
N2 C24 1.494(3) . ?
N3 C4 1.484(4) . ?
N3 C5 1.484(3) . ?
N3 C39 1.495(4) . ?
N4 C6 1.472(4) . ?
N4 C7 1.477(4) . ?
N4 C54 1.472(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.505(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.505(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.515(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.510(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.511(3) . ?
C10 C11 1.407(4) . ?
C10 C15 1.390(4) . ?
C11 C12 1.425(4) . ?
C12 C13 1.397(4) . ?
C12 C16 1.541(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.398(4) . ?
C14 C15 1.389(4) . ?
C14 C20 1.531(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.535(4) . ?
C16 C18 1.533(4) . ?
C16 C19 1.536(4) . ?
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 1.533(4) . ?
C20 C22 1.530(4) . ?
C20 C23 1.536(4) . ?
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 1.512(4) . ?
C25 C26 1.398(4) . ?
C25 C30 1.390(4) . ?
C26 C27 1.416(4) . ?
C27 C28 1.400(4) . ?
C27 C31 1.532(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.395(4) . ?
C29 C30 1.390(4) . ?
C29 C35 1.531(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.538(4) . ?
C31 C33 1.534(4) . ?
C31 C34 1.536(4) . ?
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 1.537(5) . ?
C35 C37 1.528(5) . ?
C35 C38 1.523(4) . ?
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 1.507(4) . ?
C40 C41 1.407(4) . ?
C40 C45 1.384(4) . ?
C41 C42 1.412(4) . ?
C42 C43 1.405(4) . ?
C42 C46 1.538(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.390(4) . ?
C44 C45 1.399(4) . ?
C44 C50 1.543(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.537(4) . ?
C46 C48 1.538(4) . ?
C46 C49 1.542(4) . ?
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 1.541(4) . ?
C50 C52 1.527(4) . ?
C50 C53 1.535(4) . ?
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 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C101 C102 1.511(9) . ?
C102 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C102 O103 1.406(6) . ?
O103 C104 1.413(6) . ?
C104 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 C105 1.501(8) . ?
C105 H10H 0.9800 . ?
C105 H10I 0.9800 . ?
C105 H10J 0.9800 . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C201 C202 1.511(8) . ?
C202 H20D 0.9900 . ?
C202 H20E 0.9900 . ?
C202 O203 1.424(7) . ?
O203 C204 1.465(7) . ?
C204 H20F 0.9900 . ?
C204 H20G 0.9900 . ?
C204 C205 1.494(9) . ?
C205 H20H 0.9800 . ?
C205 H20I 0.9800 . ?
C205 H20J 0.9800 . ?
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 -19.9(6) . . . . ?
U1 O1 C11 C12 162.0(3) . . . . ?
U1 O2 C26 C25 -26.1(5) . . . . ?
U1 O2 C26 C27 152.2(3) . . . . ?
U1 O3 C41 C40 -11.1(6) . . . . ?
U1 O3 C41 C42 169.6(3) . . . . ?
U1 N1 C1 C2 50.5(2) . . . . ?
U1 N1 C8 C7 36.6(3) . . . . ?
U1 N1 C9 C10 69.4(2) . . . . ?
U1 N2 C2 C1 39.5(3) . . . . ?
U1 N2 C3 C4 54.1(3) . . . . ?
U1 N2 C24 C25 68.9(2) . . . . ?
U1 N3 C4 C3 34.1(3) . . . . ?
U1 N3 C5 C6 48.3(3) . . . . ?
U1 N3 C39 C40 74.9(2) . . . . ?
U1A O1 C11 C10 -9.7(6) . . . . ?
U1A O1 C11 C12 172.2(4) . . . . ?
U1A O2 C26 C25 -12.4(6) . . . . ?
U1A O2 C26 C27 165.9(4) . . . . ?
U1A O3 C41 C40 4.1(6) . . . . ?
U1A O3 C41 C42 -175.3(4) . . . . ?
U1A N1 C1 C2 45.4(3) . . . . ?
U1A N1 C8 C7 39.2(3) . . . . ?
U1A N1 C9 C10 72.0(3) . . . . ?
U1A N2 C2 C1 43.8(3) . . . . ?
U1A N2 C3 C4 48.7(3) . . . . ?
U1A N2 C24 C25 70.0(3) . . . . ?
U1A N3 C4 C3 38.1(3) . . . . ?
U1A N3 C5 C6 44.8(3) . . . . ?
U1A N3 C39 C40 74.4(2) . . . . ?
U1A N4 C6 C5 44.5(3) . . . . ?
U1A N4 C7 C8 50.8(3) . . . . ?
O1 C11 C12 C13 174.5(3) . . . . ?
O1 C11 C12 C16 -4.8(4) . . . . ?
O2 C26 C27 C28 -179.0(2) . . . . ?
O2 C26 C27 C31 -3.4(4) . . . . ?
O3 C41 C42 C43 174.8(2) . . . . ?
O3 C41 C42 C46 -9.0(4) . . . . ?
N1 C1 C2 N2 -62.3(3) . . . . ?
N1 C9 C10 C11 -48.1(4) . . . . ?
N1 C9 C10 C15 132.5(3) . . . . ?
N2 C3 C4 N3 -60.1(3) . . . . ?
N2 C24 C25 C26 -45.3(4) . . . . ?
N2 C24 C25 C30 141.4(2) . . . . ?
N3 C5 C6 N4 -61.3(3) . . . . ?
N3 C39 C40 C41 -53.2(3) . . . . ?
N3 C39 C40 C45 127.5(3) . . . . ?
N4 C7 C8 N1 -64.7(3) . . . . ?
C1 N1 C8 C7 160.7(2) . . . . ?
C1 N1 C9 C10 -49.6(3) . . . . ?
C2 N2 C3 C4 -73.6(3) . . . . ?
C2 N2 C24 C25 -168.6(2) . . . . ?
C3 N2 C2 C1 166.5(2) . . . . ?
C3 N2 C24 C25 -52.5(3) . . . . ?
C4 N3 C5 C6 -79.4(3) . . . . ?
C4 N3 C39 C40 -165.2(2) . . . . ?
C5 N3 C4 C3 162.6(2) . . . . ?
C5 N3 C39 C40 -47.6(3) . . . . ?
C6 N4 C7 C8 -72.0(3) . . . . ?
C7 N4 C6 C5 163.8(2) . . . . ?
C8 N1 C1 C2 -76.4(3) . . . . ?
C8 N1 C9 C10 -167.1(2) . . . . ?
C9 N1 C1 C2 166.7(2) . . . . ?
C9 N1 C8 C7 -81.1(3) . . . . ?
C9 C10 C11 O1 7.3(4) . . . . ?
C9 C10 C11 C12 -174.5(3) . . . . ?
C9 C10 C15 C14 177.0(3) . . . . ?
C10 C11 C12 C13 -3.6(4) . . . . ?
C10 C11 C12 C16 177.0(3) . . . . ?
C11 C10 C15 C14 -2.4(4) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C11 C12 C16 C17 179.7(3) . . . . ?
C11 C12 C16 C18 59.9(3) . . . . ?
C11 C12 C16 C19 -60.4(4) . . . . ?
C12 C13 C14 C15 2.6(4) . . . . ?
C12 C13 C14 C20 -179.1(3) . . . . ?
C13 C12 C16 C17 0.4(4) . . . . ?
C13 C12 C16 C18 -119.4(3) . . . . ?
C13 C12 C16 C19 120.3(3) . . . . ?
C13 C14 C15 C10 -1.3(4) . . . . ?
C13 C14 C20 C21 168.7(3) . . . . ?
C13 C14 C20 C22 -70.8(3) . . . . ?
C13 C14 C20 C23 48.7(4) . . . . ?
C15 C10 C11 O1 -173.3(3) . . . . ?
C15 C10 C11 C12 4.9(4) . . . . ?
C15 C14 C20 C21 -13.1(4) . . . . ?
C15 C14 C20 C22 107.3(3) . . . . ?
C15 C14 C20 C23 -133.2(3) . . . . ?
C16 C12 C13 C14 179.2(3) . . . . ?
C20 C14 C15 C10 -179.5(3) . . . . ?
C24 N2 C2 C1 -77.9(3) . . . . ?
C24 N2 C3 C4 171.2(2) . . . . ?
C24 C25 C26 O2 7.0(4) . . . . ?
C24 C25 C26 C27 -171.3(2) . . . . ?
C24 C25 C30 C29 171.7(2) . . . . ?
C25 C26 C27 C28 -0.8(4) . . . . ?
C25 C26 C27 C31 174.8(2) . . . . ?
C26 C25 C30 C29 -1.8(4) . . . . ?
C26 C27 C28 C29 -0.4(4) . . . . ?
C26 C27 C31 C32 176.1(3) . . . . ?
C26 C27 C31 C33 56.1(3) . . . . ?
C26 C27 C31 C34 -65.0(3) . . . . ?
C27 C28 C29 C30 0.5(4) . . . . ?
C27 C28 C29 C35 175.7(3) . . . . ?
C28 C27 C31 C32 -8.5(4) . . . . ?
C28 C27 C31 C33 -128.5(3) . . . . ?
C28 C27 C31 C34 110.5(3) . . . . ?
C28 C29 C30 C25 0.7(4) . . . . ?
C28 C29 C35 C36 163.6(3) . . . . ?
C28 C29 C35 C37 -77.0(4) . . . . ?
C28 C29 C35 C38 43.5(4) . . . . ?
C30 C25 C26 O2 -179.8(2) . . . . ?
C30 C25 C26 C27 1.9(4) . . . . ?
C30 C29 C35 C36 -21.4(4) . . . . ?
C30 C29 C35 C37 98.0(4) . . . . ?
C30 C29 C35 C38 -141.5(3) . . . . ?
C31 C27 C28 C29 -176.0(3) . . . . ?
C35 C29 C30 C25 -174.5(3) . . . . ?
C39 N3 C4 C3 -78.8(3) . . . . ?
C39 N3 C5 C6 163.2(2) . . . . ?
C39 C40 C41 O3 5.0(4) . . . . ?
C39 C40 C41 C42 -175.6(2) . . . . ?
C39 C40 C45 C44 179.1(3) . . . . ?
C40 C41 C42 C43 -4.5(4) . . . . ?
C40 C41 C42 C46 171.6(2) . . . . ?
C41 C40 C45 C44 -0.2(4) . . . . ?
C41 C42 C43 C44 2.0(4) . . . . ?
C41 C42 C46 C47 179.5(3) . . . . ?
C41 C42 C46 C48 59.2(3) . . . . ?
C41 C42 C46 C49 -61.7(3) . . . . ?
C42 C43 C44 C45 1.4(4) . . . . ?
C42 C43 C44 C50 -177.4(3) . . . . ?
C43 C42 C46 C47 -4.5(4) . . . . ?
C43 C42 C46 C48 -124.8(3) . . . . ?
C43 C42 C46 C49 114.3(3) . . . . ?
C43 C44 C45 C40 -2.3(4) . . . . ?
C43 C44 C50 C51 -118.4(3) . . . . ?
C43 C44 C50 C52 2.2(4) . . . . ?
C43 C44 C50 C53 122.7(3) . . . . ?
C45 C40 C41 O3 -175.6(2) . . . . ?
C45 C40 C41 C42 3.8(4) . . . . ?
C45 C44 C50 C51 62.9(3) . . . . ?
C45 C44 C50 C52 -176.5(3) . . . . ?
C45 C44 C50 C53 -56.1(3) . . . . ?
C46 C42 C43 C44 -174.2(3) . . . . ?
C50 C44 C45 C40 176.5(3) . . . . ?
C54 N4 C6 C5 -78.2(3) . . . . ?
C54 N4 C7 C8 169.1(2) . . . . ?
C101 C102 O103 C104 179.5(4) . . . . ?
C102 O103 C104 C105 178.8(4) . . . . ?
C201 C202 O203 C204 -176.5(5) . . . . ?
C202 O203 C204 C205 177.4(6) . . . . ?
