#------------------------------------------------------------------------------
#$Date: 2022-09-03 01:16:43 +0300 (Sat, 03 Sep 2022) $
#$Revision: 277604 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/75/1567566.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_1567566
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 F N4 O3 U, 2(C4 H10 O)'
_chemical_formula_sum            'C62 H105 F N4 O5 U'
_chemical_formula_weight         1243.52
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-07-23
_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                 100.0630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1229(7)
_cell_length_b                   13.5864(5)
_cell_length_c                   27.4309(11)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      2.62
_cell_volume                     6283.3(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  0.0283
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            143114
_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         29.598
_diffrn_reflns_theta_min         1.678
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.634
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0775 before and 0.0448 after correction.
The Ratio of minimum to maximum transmission is 0.8456.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       block
_exptl_crystal_F_000             2584
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: diethylether, n-pentane'
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.104
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         17649
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0230
_refine_ls_R_factor_gt           0.0188
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0181P)²+5.0473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0433
_refine_ls_wR_factor_ref         0.0451
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15982
_reflns_number_total             17649
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc02736d2.cif
_cod_data_source_block           jbh1905
_cod_database_code               1567566
_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   0.837
_shelx_estimated_absorpt_t_min   0.548
_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
C201 \\sim C202 \\sim O203 \\sim C204 \\sim C205 \\sim C211 \\sim C212 \\sim
O213 \\sim C214 \\sim C215: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
3. Same fragment restrains
{C101, C102, O103, C104, C105} sigma for 1-2: 0.02, 1-3: 0.04
as
{C201, C202, O203, C204, C205}
{C101, C102, O103, C104, C105} sigma for 1-2: 0.02, 1-3: 0.04
as
{C211, C212, O213, C214, C215}
4. Others
 Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22A)=Sof(H22D)=Sof(H22E)=
 Sof(H22F)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(1)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(1)
 Sof(C211)=Sof(H21G)=Sof(H21H)=Sof(H21I)=Sof(C212)=Sof(H21J)=Sof(H21K)=
 Sof(O213)=Sof(C214)=Sof(H21L)=Sof(H21M)=Sof(C215)=Sof(H21N)=Sof(H21O)=
 Sof(H21P)=1-FVAR(2)
 Sof(C201)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C202)=Sof(H20D)=Sof(H20E)=
 Sof(O203)=Sof(C204)=Sof(H20F)=Sof(H20G)=Sof(C205)=Sof(H20H)=Sof(H20I)=
 Sof(H20J)=FVAR(2)
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),
 C102(H10D,H10E), C104(H10F,H10G), C202(H20D,H20E), C204(H20F,H20G), C212(H21J,
 H21K), C214(H21L,H21M)
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), C21A(H21D,H21E,H21F),
 C22A(H22D,H22E,H22F), C23A(H23D,H23E,H23F), 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), C211(H21G,H21H,H21I), C215(H21N,H21O,H21P)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.62521(2) 0.54753(2) 0.28562(2) 0.01201(2) Uani 1 1 d . . . . .
F1 F 0.55372(6) 0.66918(8) 0.25776(4) 0.0271(2) Uani 1 1 d . . . . .
O1 O 0.67815(7) 0.57180(8) 0.22006(4) 0.0160(2) Uani 1 1 d . . . . .
O2 O 0.75068(6) 0.53353(8) 0.32202(4) 0.0158(2) Uani 1 1 d . . . . .
O3 O 0.62302(6) 0.62916(8) 0.35447(4) 0.0190(2) Uani 1 1 d . . . . .
N1 N 0.65046(8) 0.37139(9) 0.23994(5) 0.0156(2) Uani 1 1 d . . . . .
N2 N 0.64453(7) 0.38391(9) 0.34727(5) 0.0147(2) Uani 1 1 d . . . . .
N3 N 0.49407(7) 0.49910(9) 0.32299(5) 0.0143(2) Uani 1 1 d . . . . .
N4 N 0.49970(8) 0.48109(10) 0.21343(5) 0.0168(2) Uani 1 1 d . . . . .
C1 C 0.64236(10) 0.28440(11) 0.27125(6) 0.0182(3) Uani 1 1 d . . . . .
H1A H 0.667113 0.226772 0.257932 0.022 Uiso 1 1 calc R . . . .
H1B H 0.585356 0.269669 0.269687 0.022 Uiso 1 1 calc R . . . .
C2 C 0.68084(10) 0.30010(11) 0.32494(6) 0.0175(3) Uani 1 1 d . . . . .
H2A H 0.675036 0.239580 0.344085 0.021 Uiso 1 1 calc R . . . .
H2B H 0.738213 0.312739 0.326728 0.021 Uiso 1 1 calc R . . . .
C3 C 0.56768(9) 0.35227(11) 0.35993(6) 0.0174(3) Uani 1 1 d . . . . .
H3A H 0.577785 0.311380 0.390255 0.021 Uiso 1 1 calc R . . . .
H3B H 0.539223 0.311080 0.332738 0.021 Uiso 1 1 calc R . . . .
C4 C 0.51567(9) 0.43859(11) 0.36835(6) 0.0162(3) Uani 1 1 d . . . . .
H4A H 0.466729 0.413824 0.378746 0.019 Uiso 1 1 calc R . . . .
H4B H 0.544105 0.480148 0.395401 0.019 Uiso 1 1 calc R . . . .
C5 C 0.43496(9) 0.44573(11) 0.28617(6) 0.0176(3) Uani 1 1 d . . . . .
H5A H 0.382823 0.447379 0.297062 0.021 Uiso 1 1 calc R . . . .
H5B H 0.451270 0.375987 0.284979 0.021 Uiso 1 1 calc R . . . .
C6 C 0.42635(9) 0.48951(12) 0.23462(6) 0.0191(3) Uani 1 1 d . . . . .
H6A H 0.382689 0.455516 0.212575 0.023 Uiso 1 1 calc R . . . .
H6B H 0.411830 0.559853 0.236023 0.023 Uiso 1 1 calc R . . . .
C7 C 0.51012(10) 0.37841(11) 0.19677(6) 0.0186(3) Uani 1 1 d . . . . .
H7A H 0.475521 0.367250 0.164360 0.022 Uiso 1 1 calc R . . . .
H7B H 0.494162 0.331647 0.220907 0.022 Uiso 1 1 calc R . . . .
C8 C 0.59571(9) 0.35986(12) 0.19207(6) 0.0182(3) Uani 1 1 d . . . . .
H8A H 0.600711 0.292316 0.179436 0.022 Uiso 1 1 calc R . . . .
H8B H 0.611190 0.406480 0.167704 0.022 Uiso 1 1 calc R . . . .
C9 C 0.73409(9) 0.37437(11) 0.23074(6) 0.0173(3) Uani 1 1 d . . . . .
H9A H 0.749113 0.307005 0.222170 0.021 Uiso 1 1 calc R . . . .
H9B H 0.769019 0.392807 0.262081 0.021 Uiso 1 1 calc R . . . .
C10 C 0.75097(9) 0.44333(11) 0.19075(6) 0.0158(3) Uani 1 1 d . . . . .
C11 C 0.72575(9) 0.54231(11) 0.18888(5) 0.0149(3) Uani 1 1 d . . . . .
C12 C 0.75216(9) 0.60814(11) 0.15554(6) 0.0164(3) Uani 1 1 d . . . . .
C13 C 0.80284(10) 0.57146(12) 0.12516(6) 0.0189(3) Uani 1 1 d . . . . .
H13 H 0.821125 0.615571 0.102740 0.023 Uiso 1 1 calc R . . . .
C14 C 0.82823(10) 0.47375(12) 0.12578(6) 0.0182(3) Uani 1 1 d . . . . .
C15 C 0.80063(9) 0.41069(11) 0.15906(6) 0.0174(3) Uani 1 1 d . . . . .
H15 H 0.816183 0.343496 0.160132 0.021 Uiso 1 1 calc R . . . .
C16 C 0.72866(10) 0.71724(11) 0.15440(6) 0.0194(3) Uani 1 1 d . . . . .
C17 C 0.76096(11) 0.76601(12) 0.20448(7) 0.0246(3) Uani 1 1 d . . . . .
H17A H 0.746703 0.835937 0.203036 0.037 Uiso 1 1 calc GR . . . .
H17B H 0.818828 0.759377 0.211671 0.037 Uiso 1 1 calc GR . . . .
H17C H 0.737944 0.733789 0.230627 0.037 Uiso 1 1 calc GR . . . .
C18 C 0.63798(11) 0.72769(13) 0.14328(7) 0.0278(4) Uani 1 1 d . . . . .
H18A H 0.616756 0.690776 0.113179 0.042 Uiso 1 1 calc GR . . . .
H18B H 0.623846 0.797333 0.138432 0.042 Uiso 1 1 calc GR . . . .
H18C H 0.615480 0.701615 0.171128 0.042 Uiso 1 1 calc GR . . . .
C19 C 0.76213(14) 0.77494(14) 0.11469(8) 0.0346(5) Uani 1 1 d . . . . .
H19A H 0.741122 0.747526 0.081981 0.052 Uiso 1 1 calc GR . . . .
H19B H 0.820122 0.769989 0.120967 0.052 Uiso 1 1 calc GR . . . .
H19C H 0.746559 0.844218 0.115723 0.052 Uiso 1 1 calc GR . . . .
C20 C 0.88586(11) 0.43834(13) 0.09291(7) 0.0243(3) Uani 1 1 d . . . . .
C21 C 0.8635(3) 0.4779(3) 0.04110(13) 0.0433(11) Uani 0.606(4) 1 d . . P A 1
H21A H 0.901711 0.454616 0.020932 0.065 Uiso 0.606(4) 1 calc GR . P A 1
H21B H 0.863933 0.549964 0.041996 0.065 Uiso 0.606(4) 1 calc GR . P A 1
H21C H 0.810275 0.454719 0.026623 0.065 Uiso 0.606(4) 1 calc GR . P A 1
C22 C 0.8947(3) 0.3290(3) 0.09222(17) 0.0445(12) Uani 0.606(4) 1 d . . P A 1
H22A H 0.842630 0.298601 0.081512 0.067 Uiso 0.606(4) 1 calc GR . P A 1
H22B H 0.917257 0.305706 0.125533 0.067 Uiso 0.606(4) 1 calc GR . P A 1
H22C H 0.930075 0.310853 0.069181 0.067 Uiso 0.606(4) 1 calc GR . P A 1
C23 C 0.9677(2) 0.4843(4) 0.11637(18) 0.0533(13) Uani 0.606(4) 1 d . . P A 1
H23A H 0.983826 0.459278 0.150137 0.080 Uiso 0.606(4) 1 calc GR . P A 1
H23B H 0.962858 0.556154 0.117268 0.080 Uiso 0.606(4) 1 calc GR . P A 1
H23C H 1.007733 0.466341 0.096393 0.080 Uiso 0.606(4) 1 calc GR . P A 1
C21A C 0.9170(4) 0.5165(4) 0.0617(2) 0.0403(16) Uani 0.394(4) 1 d . . P A 2
H21D H 0.947027 0.565690 0.083492 0.061 Uiso 0.394(4) 1 calc GR . P A 2
H21E H 0.872351 0.548435 0.040361 0.061 Uiso 0.394(4) 1 calc GR . P A 2
H21F H 0.951712 0.485740 0.041257 0.061 Uiso 0.394(4) 1 calc GR . P A 2
C22A C 0.8360(5) 0.3643(6) 0.0529(3) 0.070(3) Uani 0.394(4) 1 d . . P A 2
H22D H 0.869827 0.341279 0.029873 0.106 Uiso 0.394(4) 1 calc GR . P A 2
H22E H 0.789925 0.398967 0.034407 0.106 Uiso 0.394(4) 1 calc GR . P A 2
H22F H 0.817886 0.307760 0.070130 0.106 Uiso 0.394(4) 1 calc GR . P A 2
C23A C 0.9544(4) 0.3814(7) 0.1205(3) 0.067(3) Uani 0.394(4) 1 d . . P A 2
H23D H 0.989881 0.362265 0.097732 0.100 Uiso 0.394(4) 1 calc GR . P A 2
H23E H 0.934722 0.322238 0.134859 0.100 Uiso 0.394(4) 1 calc GR . P A 2
H23F H 0.983425 0.422386 0.147040 0.100 Uiso 0.394(4) 1 calc GR . P A 2
C24 C 0.69695(9) 0.41617(12) 0.39416(6) 0.0164(3) Uani 1 1 d . . . . .
H24A H 0.692248 0.367493 0.420346 0.020 Uiso 1 1 calc R . . . .
H24B H 0.676864 0.479809 0.404480 0.020 Uiso 1 1 calc R . . . .
C25 C 0.78342(9) 0.42809(11) 0.39133(5) 0.0154(3) Uani 1 1 d . . . . .
C26 C 0.80718(9) 0.49253(11) 0.35625(5) 0.0144(3) Uani 1 1 d . . . . .
C27 C 0.88931(9) 0.51033(12) 0.35832(6) 0.0156(3) Uani 1 1 d . . . . .
C28 C 0.94275(9) 0.45642(12) 0.39269(6) 0.0191(3) Uani 1 1 d . . . . .
H28 H 0.997835 0.466825 0.393535 0.023 Uiso 1 1 calc R . . . .
C29 C 0.92036(10) 0.38851(13) 0.42573(6) 0.0200(3) Uani 1 1 d . . . . .
C30 C 0.83935(9) 0.37719(12) 0.42488(6) 0.0179(3) Uani 1 1 d . . . . .
H30 H 0.821808 0.333578 0.447798 0.021 Uiso 1 1 calc R . . . .
C31 C 0.91983(9) 0.58680(12) 0.32490(6) 0.0184(3) Uani 1 1 d . . . . .
C32 C 0.88536(10) 0.68823(13) 0.33394(7) 0.0251(3) Uani 1 1 d . . . . .
H32A H 0.903216 0.707583 0.368512 0.038 Uiso 1 1 calc GR . . . .
H32B H 0.827303 0.684944 0.327052 0.038 Uiso 1 1 calc GR . . . .
H32C H 0.903585 0.736862 0.312044 0.038 Uiso 1 1 calc GR . . . .
C33 C 0.89501(10) 0.55807(14) 0.27031(6) 0.0251(4) Uani 1 1 d . . . . .
H33A H 0.916223 0.606185 0.249419 0.038 Uiso 1 1 calc GR . . . .
H33B H 0.836998 0.557059 0.261768 0.038 Uiso 1 1 calc GR . . . .
H33C H 0.915947 0.492617 0.264866 0.038 Uiso 1 1 calc GR . . . .
C34 C 1.01047(10) 0.59589(14) 0.33527(7) 0.0243(3) Uani 1 1 d . . . . .
H34A H 1.034148 0.532848 0.328398 0.036 Uiso 1 1 calc GR . . . .
H34B H 1.028283 0.613626 0.370066 0.036 Uiso 1 1 calc GR . . . .
H34C H 1.026903 0.647023 0.313975 0.036 Uiso 1 1 calc GR . . . .
C35 C 0.98012(11) 0.32718(15) 0.46158(7) 0.0291(4) Uani 1 1 d . . . . .
C36 C 1.06503(13) 0.3423(3) 0.45291(10) 0.0652(10) Uani 1 1 d . . . . .
H36A H 1.100672 0.297706 0.474380 0.098 Uiso 1 1 calc GR . . . .
H36B H 1.081130 0.410544 0.460594 0.098 Uiso 1 1 calc GR . . . .
H36C H 1.067753 0.328265 0.418205 0.098 Uiso 1 1 calc GR . . . .
C37 C 0.95945(16) 0.21804(18) 0.45468(9) 0.0511(6) Uani 1 1 d . . . . .
H37A H 0.905931 0.206649 0.461585 0.077 Uiso 1 1 calc GR . . . .
H37B H 0.997673 0.178875 0.477506 0.077 Uiso 1 1 calc GR . . . .
H37C H 0.961504 0.198629 0.420516 0.077 Uiso 1 1 calc GR . . . .
C38 C 0.97657(13) 0.35678(18) 0.51515(7) 0.0375(5) Uani 1 1 d . . . . .
H38A H 0.922392 0.347964 0.521430 0.056 Uiso 1 1 calc GR . . . .
H38B H 0.992089 0.425946 0.520269 0.056 Uiso 1 1 calc GR . . . .
H38C H 1.012955 0.315327 0.537950 0.056 Uiso 1 1 calc GR . . . .
C39 C 0.45486(9) 0.59098(12) 0.33642(6) 0.0169(3) Uani 1 1 d . . . . .
H39A H 0.403006 0.572348 0.344956 0.020 Uiso 1 1 calc R . . . .
H39B H 0.443831 0.632895 0.306478 0.020 Uiso 1 1 calc R . . . .
C40 C 0.49821(9) 0.65327(11) 0.37827(5) 0.0141(3) Uani 1 1 d . . . . .
C41 C 0.57896(9) 0.67674(11) 0.38268(5) 0.0141(3) Uani 1 1 d . . . . .
C42 C 0.61223(9) 0.74963(11) 0.41749(5) 0.0152(3) Uani 1 1 d . . . . .
C43 C 0.56225(10) 0.79270(12) 0.44656(6) 0.0188(3) Uani 1 1 d . . . . .
H43 H 0.583679 0.842605 0.469267 0.023 Uiso 1 1 calc R . . . .
C44 C 0.48263(10) 0.76699(11) 0.44434(6) 0.0180(3) Uani 1 1 d . . . . .
C45 C 0.45204(9) 0.69593(11) 0.40971(5) 0.0156(3) Uani 1 1 d . . . . .
H45 H 0.398348 0.675977 0.407430 0.019 Uiso 1 1 calc R . . . .
C46 C 0.69918(9) 0.78134(12) 0.42143(6) 0.0177(3) Uani 1 1 d . . . . .
C47 C 0.71193(10) 0.82666(13) 0.37197(6) 0.0217(3) Uani 1 1 d . . . . .
H47A H 0.680695 0.887212 0.365689 0.033 Uiso 1 1 calc GR . . . .
H47B H 0.694947 0.779689 0.345090 0.033 Uiso 1 1 calc GR . . . .
H47C H 0.768279 0.841915 0.373639 0.033 Uiso 1 1 calc GR . . . .
C48 C 0.75499(10) 0.69322(13) 0.43441(7) 0.0243(3) Uani 1 1 d . . . . .
H48A H 0.810101 0.715052 0.436947 0.036 Uiso 1 1 calc GR . . . .
H48B H 0.743313 0.643153 0.408439 0.036 Uiso 1 1 calc GR . . . .
H48C H 0.747194 0.665188 0.466124 0.036 Uiso 1 1 calc GR . . . .
C49 C 0.72295(11) 0.85993(15) 0.46157(7) 0.0310(4) Uani 1 1 d . . . . .
H49A H 0.778855 0.877382 0.463110 0.047 Uiso 1 1 calc GR . . . .
H49B H 0.715201 0.833903 0.493707 0.047 Uiso 1 1 calc GR . . . .
H49C H 0.689939 0.918612 0.453505 0.047 Uiso 1 1 calc GR . . . .
C50 C 0.43090(11) 0.81862(13) 0.47693(6) 0.0236(3) Uani 1 1 d . . . . .
C51 C 0.47626(15) 0.8278(2) 0.52994(8) 0.0468(6) Uani 1 1 d . . . . .
H51A H 0.523367 0.868866 0.530180 0.070 Uiso 1 1 calc GR . . . .
H51B H 0.492535 0.762235 0.542792 0.070 Uiso 1 1 calc GR . . . .
H51C H 0.441962 0.858085 0.550828 0.070 Uiso 1 1 calc GR . . . .
C52 C 0.40928(18) 0.92059(19) 0.45628(9) 0.0519(7) Uani 1 1 d . . . . .
H52A H 0.373674 0.914761 0.424305 0.078 Uiso 1 1 calc GR . . . .
H52B H 0.457578 0.955560 0.451786 0.078 Uiso 1 1 calc GR . . . .
H52C H 0.382639 0.957277 0.479411 0.078 Uiso 1 1 calc GR . . . .
C53 C 0.35635(17) 0.7602(2) 0.48025(13) 0.0754(12) Uani 1 1 d . . . . .
H53A H 0.327967 0.791571 0.504192 0.113 Uiso 1 1 calc GR . . . .
H53B H 0.370916 0.692895 0.491039 0.113 Uiso 1 1 calc GR . . . .
H53C H 0.322075 0.758491 0.447674 0.113 Uiso 1 1 calc GR . . . .
C54 C 0.49205(10) 0.54660(12) 0.16965(6) 0.0214(3) Uani 1 1 d . . . . .
H54A H 0.444394 0.528776 0.146004 0.032 Uiso 1 1 calc GR . . . .
H54B H 0.538856 0.539281 0.153881 0.032 Uiso 1 1 calc GR . . . .
H54C H 0.487851 0.615078 0.180123 0.032 Uiso 1 1 calc GR . . . .
C101 C 0.22455(12) 0.61017(18) 0.34631(8) 0.0390(5) Uani 1 1 d D . . . .
H10A H 0.261051 0.666304 0.350586 0.059 Uiso 1 1 calc GR . . . .
H10B H 0.171569 0.632536 0.330867 0.059 Uiso 1 1 calc GR . . . .
H10C H 0.243512 0.560794 0.325084 0.059 Uiso 1 1 calc GR . . . .
C102 C 0.22075(10) 0.56563(14) 0.39584(7) 0.0274(4) Uani 1 1 d D . . . .
H10D H 0.203609 0.615669 0.417990 0.033 Uiso 1 1 calc R . . . .
H10E H 0.182084 0.510795 0.392078 0.033 Uiso 1 1 calc R . . . .
O103 O 0.29759(7) 0.53033(9) 0.41624(5) 0.0221(2) Uani 1 1 d D . . . .
C104 C 0.30119(11) 0.49045(13) 0.46444(6) 0.0260(4) Uani 1 1 d D . . . .
H10F H 0.263259 0.435192 0.463478 0.031 Uiso 1 1 calc R . . . .
H10G H 0.286982 0.541465 0.487137 0.031 Uiso 1 1 calc R . . . .
C105 C 0.38427(13) 0.45470(16) 0.48241(8) 0.0353(4) Uani 1 1 d D . . . .
H10H H 0.396980 0.402232 0.460553 0.053 Uiso 1 1 calc GR . . . .
H10I H 0.388469 0.429168 0.516178 0.053 Uiso 1 1 calc GR . . . .
H10J H 0.421541 0.509369 0.482202 0.053 Uiso 1 1 calc GR . . . .
C201 C -0.0007(3) 0.7711(4) 0.1995(2) 0.0575(14) Uani 0.596(7) 1 d D U P B 1
H20A H -0.031835 0.727639 0.174939 0.086 Uiso 0.596(7) 1 calc GR . P B 1
H20B H -0.011532 0.839848 0.189769 0.086 Uiso 0.596(7) 1 calc GR . P B 1
H20C H -0.015449 0.759578 0.231970 0.086 Uiso 0.596(7) 1 calc GR . P B 1
C202 C 0.0819(5) 0.7510(7) 0.2021(4) 0.075(2) Uani 0.596(7) 1 d D U P B 1
H20D H 0.113872 0.785648 0.230511 0.090 Uiso 0.596(7) 1 calc R . P B 1
H20E H 0.099866 0.771960 0.171299 0.090 Uiso 0.596(7) 1 calc R . P B 1
O203 O 0.0887(3) 0.6464(3) 0.20829(18) 0.0664(11) Uani 0.596(7) 1 d D U P B 1
C204 C 0.1618(4) 0.6054(6) 0.2011(3) 0.0879(19) Uani 0.596(7) 1 d D U P B 1
H20F H 0.206378 0.638974 0.222541 0.105 Uiso 0.596(7) 1 calc R . P B 1
H20G H 0.168414 0.613477 0.166194 0.105 Uiso 0.596(7) 1 calc R . P B 1
C205 C 0.1611(5) 0.4929(6) 0.2147(4) 0.085(3) Uani 0.596(7) 1 d D U P B 1
H20H H 0.145788 0.485241 0.247271 0.127 Uiso 0.596(7) 1 calc GR . P B 1
H20I H 0.214179 0.465189 0.215513 0.127 Uiso 0.596(7) 1 calc GR . P B 1
H20J H 0.122982 0.458207 0.189758 0.127 Uiso 0.596(7) 1 calc GR . P B 1
C211 C 0.0325(6) 0.7959(6) 0.2274(4) 0.080(3) Uani 0.404(7) 1 d D U P B 2
H21G H -0.005486 0.753994 0.240539 0.120 Uiso 0.404(7) 1 calc GR . P B 2
H21H H 0.004858 0.852950 0.210668 0.120 Uiso 0.404(7) 1 calc GR . P B 2
H21I H 0.073549 0.818303 0.254584 0.120 Uiso 0.404(7) 1 calc GR . P B 2
C212 C 0.0685(9) 0.7410(11) 0.1928(5) 0.070(3) Uani 0.404(7) 1 d D U P B 2
H21J H 0.095307 0.786301 0.172795 0.083 Uiso 0.404(7) 1 calc R . P B 2
H21K H 0.027423 0.704097 0.170176 0.083 Uiso 0.404(7) 1 calc R . P B 2
O213 O 0.1256(5) 0.6732(5) 0.2195(2) 0.0710(17) Uani 0.404(7) 1 d D U P B 2
C214 C 0.1358(8) 0.6041(9) 0.1838(4) 0.095(3) Uani 0.404(7) 1 d D U P B 2
H21L H 0.159562 0.635439 0.157248 0.114 Uiso 0.404(7) 1 calc R . P B 2
H21M H 0.083990 0.575426 0.168772 0.114 Uiso 0.404(7) 1 calc R . P B 2
C215 C 0.1910(9) 0.5235(11) 0.2095(7) 0.108(4) Uani 0.404(7) 1 d D U P B 2
H21N H 0.241888 0.552828 0.224368 0.162 Uiso 0.404(7) 1 calc GR . P B 2
H21O H 0.199689 0.473781 0.185152 0.162 Uiso 0.404(7) 1 calc GR . P B 2
H21P H 0.166579 0.492592 0.235417 0.162 Uiso 0.404(7) 1 calc GR . P B 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'
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 O1 83.20(4) . . ?
F1 U1 O2 133.15(4) . . ?
F1 U1 O3 79.66(4) . . ?
F1 U1 N1 129.56(4) . . ?
F1 U1 N2 147.55(4) . . ?
F1 U1 N3 82.01(4) . . ?
F1 U1 N4 70.93(4) . . ?
O1 U1 O2 82.77(4) . . ?
O1 U1 O3 134.94(4) . . ?
O1 U1 N1 68.69(4) . . ?
O1 U1 N2 127.02(4) . . ?
O1 U1 N3 147.42(4) . . ?
O1 U1 N4 81.01(4) . . ?
O2 U1 N1 85.06(4) . . ?
O2 U1 N2 69.73(4) . . ?
O2 U1 N3 127.74(4) . . ?
O2 U1 N4 148.69(4) . . ?
O3 U1 O2 79.43(4) . . ?
O3 U1 N1 148.51(4) . . ?
O3 U1 N2 84.18(4) . . ?
O3 U1 N3 69.95(4) . . ?
O3 U1 N4 130.06(4) . . ?
N1 U1 N2 64.70(4) . . ?
N1 U1 N4 64.12(4) . . ?
N2 U1 N4 99.63(4) . . ?
N3 U1 N1 99.59(4) . . ?
N3 U1 N2 66.01(4) . . ?
N3 U1 N4 66.75(4) . . ?
C11 O1 U1 150.33(9) . . ?
C26 O2 U1 150.84(10) . . ?
C41 O3 U1 146.88(9) . . ?
C1 N1 U1 112.90(9) . . ?
C1 N1 C8 108.69(12) . . ?
C1 N1 C9 107.96(12) . . ?
C8 N1 U1 111.56(9) . . ?
C8 N1 C9 109.20(12) . . ?
C9 N1 U1 106.40(8) . . ?
C2 N2 U1 112.18(9) . . ?
C2 N2 C3 109.16(12) . . ?
C2 N2 C24 110.37(12) . . ?
C3 N2 U1 111.02(9) . . ?
C3 N2 C24 107.86(12) . . ?
C24 N2 U1 106.15(8) . . ?
C4 N3 U1 110.53(9) . . ?
C4 N3 C5 109.86(12) . . ?
C4 N3 C39 108.25(12) . . ?
C5 N3 U1 111.86(9) . . ?
C5 N3 C39 107.03(11) . . ?
C39 N3 U1 109.18(9) . . ?
C6 N4 U1 107.23(9) . . ?
C6 N4 C7 110.43(12) . . ?
C6 N4 C54 108.15(13) . . ?
C7 N4 U1 113.60(9) . . ?
C54 N4 U1 109.09(9) . . ?
C54 N4 C7 108.21(12) . . ?
N1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
N1 C1 C2 112.41(12) . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
N2 C2 C1 111.51(13) . . ?
N2 C2 H2A 109.3 . . ?
N2 C2 H2B 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
N2 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 . . ?
N2 C3 C4 112.39(12) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
N3 C4 C3 111.60(12) . . ?
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 . . ?
N3 C5 C6 112.67(12) . . ?
H5A C5 H5B 107.8 . . ?
C6 C5 H5A 109.1 . . ?
C6 C5 H5B 109.1 . . ?
N4 C6 C5 112.67(13) . . ?
N4 C6 H6A 109.1 . . ?
N4 C6 H6B 109.1 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
N4 C7 C8 110.59(12) . . ?
H7A C7 H7B 108.1 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
N1 C8 C7 112.25(13) . . ?
N1 C8 H8A 109.2 . . ?
N1 C8 H8B 109.2 . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
N1 C9 H9A 108.1 . . ?
N1 C9 H9B 108.1 . . ?
N1 C9 C10 116.73(12) . . ?
H9A C9 H9B 107.3 . . ?
C10 C9 H9A 108.1 . . ?
C10 C9 H9B 108.1 . . ?
C11 C10 C9 121.48(13) . . ?
C15 C10 C9 118.18(13) . . ?
C15 C10 C11 119.88(14) . . ?
O1 C11 C10 118.55(13) . . ?
O1 C11 C12 121.58(13) . . ?
C12 C11 C10 119.85(14) . . ?
C11 C12 C16 120.91(14) . . ?
C13 C12 C11 117.67(14) . . ?
C13 C12 C16 121.37(14) . . ?
C12 C13 H13 118.1 . . ?
C14 C13 C12 123.83(15) . . ?
C14 C13 H13 118.1 . . ?
C13 C14 C20 121.64(14) . . ?
C15 C14 C13 116.89(14) . . ?
C15 C14 C20 121.44(14) . . ?
C10 C15 C14 121.86(14) . . ?
C10 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C12 C16 C17 110.22(13) . . ?
C12 C16 C18 110.22(14) . . ?
C18 C16 C17 109.32(14) . . ?
C19 C16 C12 112.29(14) . . ?
C19 C16 C17 107.08(15) . . ?
C19 C16 C18 107.60(15) . . ?
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 C23 104.8(2) . . ?
C14 C20 C22A 106.1(3) . . ?
C21 C20 C14 111.19(18) . . ?
C21 C20 C23 107.9(3) . . ?
C22 C20 C14 113.48(18) . . ?
C22 C20 C21 110.6(3) . . ?
C22 C20 C23 108.4(3) . . ?
C21A C20 C14 116.1(2) . . ?
C21A C20 C22A 104.4(4) . . ?
C23A C20 C14 113.3(3) . . ?
C23A C20 C21A 109.0(4) . . ?
C23A C20 C22A 107.2(6) . . ?
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 . . ?
C20 C21A H21D 109.5 . . ?
C20 C21A H21E 109.5 . . ?
C20 C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C20 C22A H22D 109.5 . . ?
C20 C22A H22E 109.5 . . ?
C20 C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C20 C23A H23D 109.5 . . ?
C20 C23A H23E 109.5 . . ?
C20 C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
N2 C24 H24A 108.3 . . ?
N2 C24 H24B 108.3 . . ?
N2 C24 C25 115.73(12) . . ?
H24A C24 H24B 107.4 . . ?
C25 C24 H24A 108.3 . . ?
C25 C24 H24B 108.3 . . ?
C26 C25 C24 120.33(13) . . ?
C30 C25 C24 118.84(14) . . ?
C30 C25 C26 120.79(14) . . ?
O2 C26 C25 118.32(13) . . ?
O2 C26 C27 122.98(13) . . ?
C25 C26 C27 118.69(13) . . ?
C26 C27 C31 121.98(13) . . ?
C28 C27 C26 117.68(14) . . ?
C28 C27 C31 120.33(13) . . ?
C27 C28 H28 117.9 . . ?
C29 C28 C27 124.23(15) . . ?
C29 C28 H28 117.9 . . ?
C28 C29 C35 123.21(15) . . ?
C30 C29 C28 116.69(14) . . ?
C30 C29 C35 120.10(15) . . ?
C25 C30 C29 121.68(14) . . ?
C25 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C32 C31 C27 109.26(13) . . ?
C33 C31 C27 110.21(13) . . ?
C33 C31 C32 109.71(14) . . ?
C34 C31 C27 112.49(13) . . ?
C34 C31 C32 107.62(14) . . ?
C34 C31 C33 107.49(14) . . ?
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 . . ?
C36 C35 C29 111.93(15) . . ?
C36 C35 C37 108.5(2) . . ?
C36 C35 C38 108.17(19) . . ?
C37 C35 C29 109.46(16) . . ?
C37 C35 C38 109.01(17) . . ?
C38 C35 C29 109.73(16) . . ?
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 107.8 . . ?
N3 C39 H39B 107.8 . . ?
N3 C39 C40 118.21(12) . . ?
H39A C39 H39B 107.1 . . ?
C40 C39 H39A 107.8 . . ?
C40 C39 H39B 107.8 . . ?
C41 C40 C39 122.55(13) . . ?
C45 C40 C39 116.50(13) . . ?
C45 C40 C41 120.59(13) . . ?
O3 C41 C40 119.15(13) . . ?
O3 C41 C42 121.60(13) . . ?
C40 C41 C42 119.25(13) . . ?
C41 C42 C46 120.79(13) . . ?
C43 C42 C41 117.46(14) . . ?
C43 C42 C46 121.72(13) . . ?
C42 C43 H43 117.9 . . ?
C42 C43 C44 124.11(14) . . ?
C44 C43 H43 117.9 . . ?
C43 C44 C50 121.23(14) . . ?
C45 C44 C43 116.80(14) . . ?
C45 C44 C50 121.91(14) . . ?
C40 C45 H45 119.2 . . ?
C44 C45 C40 121.64(14) . . ?
C44 C45 H45 119.2 . . ?
C42 C46 C47 109.58(12) . . ?
C42 C46 C49 112.18(14) . . ?
C48 C46 C42 110.75(13) . . ?
C48 C46 C47 109.75(14) . . ?
C48 C46 C49 107.44(14) . . ?
C49 C46 C47 107.04(14) . . ?
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 110.02(16) . . ?
C52 C50 C44 109.14(15) . . ?
C52 C50 C51 109.32(18) . . ?
C52 C50 C53 110.3(2) . . ?
C53 C50 C44 111.90(15) . . ?
C53 C50 C51 106.1(2) . . ?
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 110.1 . . ?
C101 C102 H10E 110.1 . . ?
H10D C102 H10E 108.4 . . ?
O103 C102 C101 108.04(15) . . ?
O103 C102 H10D 110.1 . . ?
O103 C102 H10E 110.1 . . ?
C104 O103 C102 112.48(14) . . ?
O103 C104 H10F 110.0 . . ?
O103 C104 H10G 110.0 . . ?
O103 C104 C105 108.25(15) . . ?
H10F C104 H10G 108.4 . . ?
C105 C104 H10F 110.0 . . ?
C105 C104 H10G 110.0 . . ?
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 110.8 . . ?
C201 C202 H20E 110.8 . . ?
C201 C202 O203 104.7(7) . . ?
H20D C202 H20E 108.9 . . ?
O203 C202 H20D 110.8 . . ?
O203 C202 H20E 110.8 . . ?
C204 O203 C202 115.5(6) . . ?
O203 C204 H20F 110.1 . . ?
O203 C204 H20G 110.1 . . ?
O203 C204 C205 107.9(7) . . ?
H20F C204 H20G 108.4 . . ?
C205 C204 H20F 110.1 . . ?
C205 C204 H20G 110.1 . . ?
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 . . ?
H21G C211 H21H 109.5 . . ?
H21G C211 H21I 109.5 . . ?
H21H C211 H21I 109.5 . . ?
C212 C211 H21G 109.5 . . ?
C212 C211 H21H 109.5 . . ?
C212 C211 H21I 109.5 . . ?
C211 C212 H21J 109.8 . . ?
C211 C212 H21K 109.8 . . ?
C211 C212 O213 109.3(10) . . ?
H21J C212 H21K 108.3 . . ?
O213 C212 H21J 109.8 . . ?
O213 C212 H21K 109.8 . . ?
C214 O213 C212 103.4(8) . . ?
O213 C214 H21L 110.2 . . ?
O213 C214 H21M 110.2 . . ?
O213 C214 C215 107.5(10) . . ?
H21L C214 H21M 108.5 . . ?
C215 C214 H21L 110.2 . . ?
C215 C214 H21M 110.2 . . ?
C214 C215 H21N 109.5 . . ?
C214 C215 H21O 109.5 . . ?
C214 C215 H21P 109.5 . . ?
H21N C215 H21O 109.5 . . ?
H21N C215 H21P 109.5 . . ?
H21O C215 H21P 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 2.1183(11) . ?
U1 O1 2.1757(11) . ?
U1 O2 2.2133(11) . ?
U1 O3 2.1962(11) . ?
U1 N1 2.7701(13) . ?
U1 N2 2.7778(13) . ?
U1 N3 2.7075(13) . ?
U1 N4 2.8049(13) . ?
O1 C11 1.3416(18) . ?
O2 C26 1.3457(17) . ?
O3 C41 1.3379(18) . ?
N1 C1 1.4816(19) . ?
N1 C8 1.4822(19) . ?
N1 C9 1.497(2) . ?
N2 C2 1.4805(19) . ?
N2 C3 1.4822(19) . ?
N2 C24 1.4994(19) . ?
N3 C4 1.4833(19) . ?
N3 C5 1.4876(18) . ?
N3 C39 1.4938(19) . ?
N4 C6 1.478(2) . ?
N4 C7 1.4883(19) . ?
N4 C54 1.482(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.520(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.515(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.517(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.515(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.508(2) . ?
C10 C11 1.411(2) . ?
C10 C15 1.391(2) . ?
C11 C12 1.409(2) . ?
C12 C13 1.396(2) . ?
C12 C16 1.535(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.396(2) . ?
C14 C15 1.393(2) . ?
C14 C20 1.526(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.538(2) . ?
C16 C18 1.536(2) . ?
C16 C19 1.532(2) . ?
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 1.505(4) . ?
C20 C22 1.494(4) . ?
C20 C23 1.567(4) . ?
C20 C21A 1.517(6) . ?
C20 C22A 1.619(7) . ?
C20 C23A 1.496(6) . ?
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 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.505(2) . ?
C25 C26 1.412(2) . ?
C25 C30 1.391(2) . ?
C26 C27 1.418(2) . ?
C27 C28 1.400(2) . ?
C27 C31 1.536(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.393(2) . ?
C29 C30 1.392(2) . ?
C29 C35 1.535(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.536(2) . ?
C31 C33 1.534(2) . ?
C31 C34 1.533(2) . ?
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 1.527(3) . ?
C35 C37 1.529(3) . ?
C35 C38 1.535(3) . ?
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 1.512(2) . ?
C40 C41 1.403(2) . ?
C40 C45 1.394(2) . ?
C41 C42 1.424(2) . ?
C42 C43 1.396(2) . ?
C42 C46 1.535(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.398(2) . ?
C44 C45 1.391(2) . ?
C44 C50 1.534(2) . ?
C45 H45 0.9500 . ?
C46 C47 1.540(2) . ?
C46 C48 1.534(2) . ?
C46 C49 1.537(2) . ?
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 1.529(3) . ?
C50 C52 1.518(3) . ?
C50 C53 1.519(3) . ?
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 1.499(3) . ?
C102 H10D 0.9900 . ?
C102 H10E 0.9900 . ?
C102 O103 1.420(2) . ?
O103 C104 1.420(2) . ?
C104 H10F 0.9900 . ?
C104 H10G 0.9900 . ?
C104 C105 1.502(3) . ?
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 1.430(9) . ?
C202 H20D 0.9900 . ?
C202 H20E 0.9900 . ?
C202 O203 1.433(9) . ?
O203 C204 1.416(7) . ?
C204 H20F 0.9900 . ?
C204 H20G 0.9900 . ?
C204 C205 1.573(10) . ?
C205 H20H 0.9800 . ?
C205 H20I 0.9800 . ?
C205 H20J 0.9800 . ?
C211 H21G 0.9800 . ?
C211 H21H 0.9800 . ?
C211 H21I 0.9800 . ?
C211 C212 1.427(13) . ?
C212 H21J 0.9900 . ?
C212 H21K 0.9900 . ?
C212 O213 1.445(11) . ?
O213 C214 1.389(11) . ?
C214 H21L 0.9900 . ?
C214 H21M 0.9900 . ?
C214 C215 1.535(13) . ?
C215 H21N 0.9800 . ?
C215 H21O 0.9800 . ?
C215 H21P 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 14.7(3) . . . . ?
U1 O1 C11 C12 -163.76(14) . . . . ?
U1 O2 C26 C25 -6.5(3) . . . . ?
U1 O2 C26 C27 172.81(14) . . . . ?
U1 O3 C41 C40 25.1(3) . . . . ?
U1 O3 C41 C42 -155.71(13) . . . . ?
U1 N1 C1 C2 -42.04(15) . . . . ?
U1 N1 C8 C7 -50.19(14) . . . . ?
U1 N1 C9 C10 -71.64(13) . . . . ?
U1 N2 C2 C1 -45.72(14) . . . . ?
U1 N2 C3 C4 -38.64(14) . . . . ?
U1 N2 C24 C25 -74.95(13) . . . . ?
U1 N3 C4 C3 -51.05(13) . . . . ?
U1 N3 C5 C6 -41.67(15) . . . . ?
U1 N3 C39 C40 -66.39(14) . . . . ?
U1 N4 C6 C5 -48.52(14) . . . . ?
U1 N4 C7 C8 -39.64(14) . . . . ?
O1 C11 C12 C13 178.74(14) . . . . ?
O1 C11 C12 C16 1.3(2) . . . . ?
O2 C26 C27 C28 -174.18(14) . . . . ?
O2 C26 C27 C31 6.7(2) . . . . ?
O3 C41 C42 C43 -177.68(14) . . . . ?
O3 C41 C42 C46 4.2(2) . . . . ?
N1 C1 C2 N2 60.40(17) . . . . ?
N1 C9 C10 C11 49.1(2) . . . . ?
N1 C9 C10 C15 -138.72(14) . . . . ?
N2 C3 C4 N3 62.55(16) . . . . ?
N2 C24 C25 C26 57.13(19) . . . . ?
N2 C24 C25 C30 -124.99(15) . . . . ?
N3 C5 C6 N4 64.40(17) . . . . ?
N3 C39 C40 C41 45.4(2) . . . . ?
N3 C39 C40 C45 -141.49(14) . . . . ?
N4 C7 C8 N1 61.53(17) . . . . ?
C1 N1 C8 C7 74.94(16) . . . . ?
C1 N1 C9 C10 166.90(13) . . . . ?
C2 N2 C3 C4 -162.81(12) . . . . ?
C2 N2 C24 C25 46.83(17) . . . . ?
C3 N2 C2 C1 77.76(15) . . . . ?
C3 N2 C24 C25 166.00(13) . . . . ?
C4 N3 C5 C6 -164.81(13) . . . . ?
C4 N3 C39 C40 53.99(17) . . . . ?
C5 N3 C4 C3 72.87(15) . . . . ?
C5 N3 C39 C40 172.36(13) . . . . ?
C6 N4 C7 C8 -160.15(13) . . . . ?
C7 N4 C6 C5 75.73(15) . . . . ?
C8 N1 C1 C2 -166.38(13) . . . . ?
C8 N1 C9 C10 48.89(17) . . . . ?
C9 N1 C1 C2 75.29(16) . . . . ?
C9 N1 C8 C7 -167.51(12) . . . . ?
C9 C10 C11 O1 -7.6(2) . . . . ?
C9 C10 C11 C12 170.89(14) . . . . ?
C9 C10 C15 C14 -170.83(15) . . . . ?
C10 C11 C12 C13 0.3(2) . . . . ?
C10 C11 C12 C16 -177.21(14) . . . . ?
C11 C10 C15 C14 1.5(2) . . . . ?
C11 C12 C13 C14 0.4(2) . . . . ?
C11 C12 C16 C17 62.03(19) . . . . ?
C11 C12 C16 C18 -58.73(19) . . . . ?
C11 C12 C16 C19 -178.68(16) . . . . ?
C12 C13 C14 C15 -0.1(2) . . . . ?
C12 C13 C14 C20 -177.98(16) . . . . ?
C13 C12 C16 C17 -115.34(17) . . . . ?
C13 C12 C16 C18 123.90(17) . . . . ?
C13 C12 C16 C19 3.9(2) . . . . ?
C13 C14 C15 C10 -0.8(2) . . . . ?
C13 C14 C20 C21 -44.3(3) . . . . ?
C13 C14 C20 C22 -169.8(3) . . . . ?
C13 C14 C20 C23 72.0(3) . . . . ?
C13 C14 C20 C21A 3.1(4) . . . . ?
C13 C14 C20 C22A -112.3(4) . . . . ?
C13 C14 C20 C23A 130.3(5) . . . . ?
C15 C10 C11 O1 -179.69(14) . . . . ?
C15 C10 C11 C12 -1.2(2) . . . . ?
C15 C14 C20 C21 137.9(3) . . . . ?
C15 C14 C20 C22 12.4(3) . . . . ?
C15 C14 C20 C23 -105.8(3) . . . . ?
C15 C14 C20 C21A -174.7(3) . . . . ?
C15 C14 C20 C22A 69.9(4) . . . . ?
C15 C14 C20 C23A -47.5(5) . . . . ?
C16 C12 C13 C14 177.84(15) . . . . ?
C20 C14 C15 C10 177.04(15) . . . . ?
C24 N2 C2 C1 -163.86(12) . . . . ?
C24 N2 C3 C4 77.26(15) . . . . ?
C24 C25 C26 O2 -7.7(2) . . . . ?
C24 C25 C26 C27 172.99(14) . . . . ?
C24 C25 C30 C29 -176.99(15) . . . . ?
C25 C26 C27 C28 5.2(2) . . . . ?
C25 C26 C27 C31 -173.98(14) . . . . ?
C26 C25 C30 C29 0.9(2) . . . . ?
C26 C27 C28 C29 -1.7(2) . . . . ?
C26 C27 C31 C32 58.24(19) . . . . ?
C26 C27 C31 C33 -62.4(2) . . . . ?
C26 C27 C31 C34 177.70(15) . . . . ?
C27 C28 C29 C30 -2.2(3) . . . . ?
C27 C28 C29 C35 177.37(17) . . . . ?
C28 C27 C31 C32 -120.87(16) . . . . ?
C28 C27 C31 C33 118.51(16) . . . . ?
C28 C27 C31 C34 -1.4(2) . . . . ?
C28 C29 C30 C25 2.6(2) . . . . ?
C28 C29 C35 C36 -5.7(3) . . . . ?
C28 C29 C35 C37 -126.0(2) . . . . ?
C28 C29 C35 C38 114.43(19) . . . . ?
C30 C25 C26 O2 174.52(14) . . . . ?
C30 C25 C26 C27 -4.8(2) . . . . ?
C30 C29 C35 C36 173.8(2) . . . . ?
C30 C29 C35 C37 53.5(2) . . . . ?
C30 C29 C35 C38 -66.1(2) . . . . ?
C31 C27 C28 C29 177.42(16) . . . . ?
C35 C29 C30 C25 -176.96(16) . . . . ?
C39 N3 C4 C3 -170.58(12) . . . . ?
C39 N3 C5 C6 77.87(16) . . . . ?
C39 C40 C41 O3 -12.1(2) . . . . ?
C39 C40 C41 C42 168.72(14) . . . . ?
C39 C40 C45 C44 -169.43(14) . . . . ?
C40 C41 C42 C43 1.5(2) . . . . ?
C40 C41 C42 C46 -176.67(13) . . . . ?
C41 C40 C45 C44 3.8(2) . . . . ?
C41 C42 C43 C44 1.6(2) . . . . ?
C41 C42 C46 C47 61.78(18) . . . . ?
C41 C42 C46 C48 -59.44(18) . . . . ?
C41 C42 C46 C49 -179.47(15) . . . . ?
C42 C43 C44 C45 -2.0(2) . . . . ?
C42 C43 C44 C50 -179.10(15) . . . . ?
C43 C42 C46 C47 -116.29(16) . . . . ?
C43 C42 C46 C48 122.49(16) . . . . ?
C43 C42 C46 C49 2.5(2) . . . . ?
C43 C44 C45 C40 -0.8(2) . . . . ?
C43 C44 C50 C51 -45.0(2) . . . . ?
C43 C44 C50 C52 75.0(2) . . . . ?
C43 C44 C50 C53 -162.7(2) . . . . ?
C45 C40 C41 O3 175.05(14) . . . . ?
C45 C40 C41 C42 -4.1(2) . . . . ?
C45 C44 C50 C51 138.03(18) . . . . ?
C45 C44 C50 C52 -102.0(2) . . . . ?
C45 C44 C50 C53 20.3(3) . . . . ?
C46 C42 C43 C44 179.72(15) . . . . ?
C50 C44 C45 C40 176.33(15) . . . . ?
C54 N4 C6 C5 -166.04(13) . . . . ?
C54 N4 C7 C8 81.66(15) . . . . ?
C101 C102 O103 C104 177.34(16) . . . . ?
C102 O103 C104 C105 179.56(15) . . . . ?
C201 C202 O203 C204 166.8(6) . . . . ?
C202 O203 C204 C205 174.4(7) . . . . ?
C211 C212 O213 C214 160.6(12) . . . . ?
C212 O213 C214 C215 -175.6(12) . . . . ?
