#------------------------------------------------------------------------------
#$Date: 2022-09-03 01:16:43 +0300 (Sat, 03 Sep 2022) $
#$Revision: 277604 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/75/1567571.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_1567571
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 N4 O4 U, F6 Sb, 3.5(C6 H6)'
_chemical_formula_sum            'C75 H106 F6 N4 O4 Sb U'
_chemical_formula_weight         1601.41
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-11-18
_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                 113.169(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.6833(13)
_cell_length_b                   12.0691(6)
_cell_length_c                   27.9262(13)
_cell_measurement_reflns_used    9451
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.52
_cell_measurement_theta_min      2.22
_cell_volume                     7338.5(7)
_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 1.000
_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  0.0805
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            280430
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         2.135
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.636
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0859 before and 0.0630 after correction.
The Ratio of minimum to maximum transmission is 0.9070.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       needle
_exptl_crystal_F_000             3252
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: benzene'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.876
_refine_diff_density_min         -1.570
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         18961
_refine_ls_number_restraints     198
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0390
_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)+(0.0207P)²+23.9179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0802
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16039
_reflns_number_total             18961
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc02736d2.cif
_cod_data_source_block           jbh1907
_cod_original_cell_volume        7338.5(6)
_cod_database_code               1567571
_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   0.902
_shelx_estimated_absorpt_t_min   0.743
_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
C50 \\sim C51 \\sim C52 \\sim C53 \\sim C50A \\sim C51A \\sim C52A \\sim C53A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C301 \\sim C302 \\sim C303 \\sim C304 \\sim C305 \\sim C306: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
3. Same fragment restrains
{C46, C47, C48, C49} sigma for 1-2: 0.02, 1-3: 0.04
as
{C50, C51, C52, C53}
{C46, C47, C48, C49} sigma for 1-2: 0.02, 1-3: 0.04
as
{C50A, C51A, C52A, C53A}
{C201, C202, C203, C204, C205, C206} sigma for 1-2: 0.02, 1-3: 0.04
as
{C101, C102, C103, C104, C105, C106}
{C201, C202, C203, C204, C205, C206} sigma for 1-2: 0.02, 1-3: 0.04
as
{C301, C302, C303, C304, C305, C306}
4. Others
 Sof(C50A)=Sof(C51A)=Sof(H51D)=Sof(H51E)=Sof(H51F)=Sof(C52A)=Sof(H52D)=
 Sof(H52E)=Sof(H52F)=Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=1-FVAR(1)
 Sof(C50)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C52)=Sof(H52A)=Sof(H52B)=
 Sof(H52C)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=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)
5.b Me refined with riding coordinates:
 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),
 C51A(H51D,H51E,H51F), C52A(H52D,H52E,H52F), C53A(H53D,H53E,H53F), C54(H54A,
 H54B,H54C)
5.c Aromatic/amide H refined with riding coordinates:
 C13(H13), C15(H15), C28(H28), C30(H30), C43(H43), C45(H45), C101(H101),
 C102(H102), C103(H103), C104(H104), C105(H105), C106(H106), C201(H201),
 C202(H202), C203(H203), C204(H204), C205(H205), C206(H206), C301(H301),
 C302(H302), C303(H303), C304(H304), C305(H305), C306(H306), C401(H401),
 C402(H402), C403(H403)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 0.74188(2) 0.20312(2) 0.59711(2) 0.01545(3) Uani 1 1 d . . . . .
O1 O 0.75973(11) 0.2005(2) 0.67765(9) 0.0216(5) Uani 1 1 d . . . . .
O2 O 0.79990(11) 0.3441(2) 0.62092(10) 0.0198(5) Uani 1 1 d . . . . .
O3 O 0.79540(11) 0.1727(2) 0.55353(10) 0.0196(5) Uani 1 1 d . . . . .
O4 O 0.75351(11) 0.0447(2) 0.61096(9) 0.0209(5) Uani 1 1 d . . . . .
N1 N 0.64093(13) 0.1490(2) 0.61050(11) 0.0184(6) Uani 1 1 d . . . . .
N2 N 0.67670(14) 0.3812(2) 0.59947(12) 0.0203(6) Uani 1 1 d . . . . .
N3 N 0.69702(14) 0.3149(2) 0.50475(12) 0.0205(6) Uani 1 1 d . . . . .
N4 N 0.65980(14) 0.0853(3) 0.51433(12) 0.0208(6) Uani 1 1 d . . . . .
C1 C 0.61819(17) 0.2467(3) 0.62994(15) 0.0223(7) Uani 1 1 d . . . . .
H1A H 0.645868 0.261081 0.666607 0.027 Uiso 1 1 calc R . . . .
H1B H 0.576813 0.230295 0.629019 0.027 Uiso 1 1 calc R . . . .
C2 C 0.61496(16) 0.3493(3) 0.59762(15) 0.0230(7) Uani 1 1 d . . . . .
H2A H 0.586943 0.335107 0.561034 0.028 Uiso 1 1 calc R . . . .
H2B H 0.597839 0.411426 0.610793 0.028 Uiso 1 1 calc R . . . .
C3 C 0.66880(18) 0.4587(3) 0.55556(15) 0.0248(8) Uani 1 1 d . . . . .
H3A H 0.707748 0.499027 0.562995 0.030 Uiso 1 1 calc R . . . .
H3B H 0.636741 0.513897 0.552774 0.030 Uiso 1 1 calc R . . . .
C4 C 0.65087(19) 0.3981(3) 0.50461(15) 0.0259(8) Uani 1 1 d . . . . .
H4A H 0.611077 0.360430 0.496663 0.031 Uiso 1 1 calc R . . . .
H4B H 0.645088 0.452656 0.476575 0.031 Uiso 1 1 calc R . . . .
C5 C 0.66828(17) 0.2389(3) 0.45928(14) 0.0223(7) Uani 1 1 d . . . . .
H5A H 0.700968 0.198785 0.452687 0.027 Uiso 1 1 calc R . . . .
H5B H 0.644786 0.283241 0.427896 0.027 Uiso 1 1 calc R . . . .
C6 C 0.62615(16) 0.1566(3) 0.46855(14) 0.0226(7) Uani 1 1 d . . . . .
H6A H 0.592950 0.196638 0.474443 0.027 Uiso 1 1 calc R . . . .
H6B H 0.607012 0.109616 0.437240 0.027 Uiso 1 1 calc R . . . .
C7 C 0.61525(17) 0.0303(3) 0.53209(14) 0.0216(7) Uani 1 1 d . . . . .
H7A H 0.635535 -0.033022 0.554908 0.026 Uiso 1 1 calc R . . . .
H7B H 0.580435 0.001039 0.501504 0.026 Uiso 1 1 calc R . . . .
C8 C 0.59127(16) 0.1093(3) 0.56138(14) 0.0217(7) Uani 1 1 d . . . . .
H8A H 0.572136 0.173703 0.538897 0.026 Uiso 1 1 calc R . . . .
H8B H 0.559166 0.071762 0.569830 0.026 Uiso 1 1 calc R . . . .
C9 C 0.65331(16) 0.0574(3) 0.64937(13) 0.0204(7) Uani 1 1 d . . . . .
H9A H 0.668350 -0.007345 0.636034 0.025 Uiso 1 1 calc R . . . .
H9B H 0.613722 0.035800 0.650893 0.025 Uiso 1 1 calc R . . . .
C10 C 0.69838(16) 0.0797(3) 0.70421(13) 0.0182(7) Uani 1 1 d . . . . .
C11 C 0.75186(16) 0.1433(3) 0.71668(13) 0.0179(7) Uani 1 1 d . . . . .
C12 C 0.79554(16) 0.1484(3) 0.76850(14) 0.0193(7) Uani 1 1 d . . . . .
C13 C 0.78245(17) 0.0895(3) 0.80613(14) 0.0211(7) Uani 1 1 d . . . . .
H13 H 0.811265 0.092739 0.841247 0.025 Uiso 1 1 calc R . . . .
C14 C 0.72944(17) 0.0263(3) 0.79488(14) 0.0210(7) Uani 1 1 d . . . . .
C15 C 0.68753(16) 0.0235(3) 0.74350(14) 0.0199(7) Uani 1 1 d . . . . .
H15 H 0.650606 -0.017588 0.734833 0.024 Uiso 1 1 calc R . . . .
C16 C 0.85757(16) 0.2081(3) 0.78361(14) 0.0220(7) Uani 1 1 d . . . . .
C17 C 0.89522(18) 0.2061(4) 0.84286(15) 0.0314(9) Uani 1 1 d . . . . .
H17A H 0.901892 0.129205 0.855022 0.047 Uiso 1 1 calc R . . . .
H17B H 0.934947 0.242219 0.850747 0.047 Uiso 1 1 calc R . . . .
H17C H 0.872759 0.245747 0.860506 0.047 Uiso 1 1 calc R . . . .
C18 C 0.84868(18) 0.3298(3) 0.76700(16) 0.0272(8) Uani 1 1 d . . . . .
H18A H 0.824775 0.367310 0.783958 0.041 Uiso 1 1 calc R . . . .
H18B H 0.888860 0.365707 0.777288 0.041 Uiso 1 1 calc R . . . .
H18C H 0.826706 0.334460 0.729103 0.041 Uiso 1 1 calc R . . . .
C19 C 0.89491(17) 0.1462(3) 0.75782(16) 0.0262(8) Uani 1 1 d . . . . .
H19A H 0.899925 0.068655 0.769089 0.039 Uiso 1 1 calc R . . . .
H19B H 0.873243 0.149656 0.719866 0.039 Uiso 1 1 calc R . . . .
H19C H 0.935396 0.180904 0.768050 0.039 Uiso 1 1 calc R . . . .
C20 C 0.71647(18) -0.0385(3) 0.83713(14) 0.0247(8) Uani 1 1 d . . . . .
C21 C 0.7008(3) -0.1591(4) 0.8194(2) 0.0523(14) Uani 1 1 d . . . . .
H21A H 0.735720 -0.193138 0.814441 0.078 Uiso 1 1 calc R . . . .
H21B H 0.692147 -0.200349 0.845947 0.078 Uiso 1 1 calc R . . . .
H21C H 0.664653 -0.160775 0.786455 0.078 Uiso 1 1 calc R . . . .
C22 C 0.6621(2) 0.0134(4) 0.84467(19) 0.0444(12) Uani 1 1 d . . . . .
H22A H 0.626377 0.013539 0.811433 0.067 Uiso 1 1 calc R . . . .
H22B H 0.652709 -0.029562 0.870374 0.067 Uiso 1 1 calc R . . . .
H22C H 0.672288 0.089713 0.857065 0.067 Uiso 1 1 calc R . . . .
C23 C 0.7716(2) -0.0382(5) 0.88890(18) 0.0472(13) Uani 1 1 d . . . . .
H23A H 0.806905 -0.071603 0.884361 0.071 Uiso 1 1 calc R . . . .
H23B H 0.781539 0.038200 0.901213 0.071 Uiso 1 1 calc R . . . .
H23C H 0.761959 -0.081075 0.914522 0.071 Uiso 1 1 calc R . . . .
C24 C 0.70914(17) 0.4420(3) 0.64944(14) 0.0220(7) Uani 1 1 d . . . . .
H24A H 0.718221 0.388748 0.678472 0.026 Uiso 1 1 calc R . . . .
H24B H 0.680654 0.498258 0.653093 0.026 Uiso 1 1 calc R . . . .
C25 C 0.76826(17) 0.4995(3) 0.65559(15) 0.0226(7) Uani 1 1 d . . . . .
C26 C 0.81370(17) 0.4468(3) 0.64385(14) 0.0213(7) Uani 1 1 d . . . . .
C27 C 0.87126(17) 0.4996(3) 0.65564(14) 0.0217(7) Uani 1 1 d . . . . .
C28 C 0.87779(19) 0.6052(3) 0.67666(15) 0.0252(8) Uani 1 1 d . . . . .
H28 H 0.916077 0.641400 0.684828 0.030 Uiso 1 1 calc R . . . .
C29 C 0.8325(2) 0.6623(3) 0.68674(15) 0.0274(8) Uani 1 1 d . . . . .
C30 C 0.77754(19) 0.6068(3) 0.67578(15) 0.0254(8) Uani 1 1 d . . . . .
H30 H 0.745474 0.642676 0.682158 0.030 Uiso 1 1 calc R . . . .
C31 C 0.92565(17) 0.4429(3) 0.64881(15) 0.0235(8) Uani 1 1 d . . . . .
C32 C 0.94078(19) 0.3353(3) 0.68153(17) 0.0313(9) Uani 1 1 d . . . . .
H32A H 0.950097 0.353407 0.718070 0.047 Uiso 1 1 calc R . . . .
H32B H 0.905396 0.285236 0.668495 0.047 Uiso 1 1 calc R . . . .
H32C H 0.976422 0.299219 0.678747 0.047 Uiso 1 1 calc R . . . .
C33 C 0.98418(18) 0.5145(3) 0.66870(16) 0.0290(8) Uani 1 1 d . . . . .
H33A H 0.994743 0.533778 0.705301 0.044 Uiso 1 1 calc R . . . .
H33B H 1.018090 0.472902 0.665547 0.044 Uiso 1 1 calc R . . . .
H33C H 0.976971 0.582431 0.647895 0.044 Uiso 1 1 calc R . . . .
C34 C 0.91111(19) 0.4152(4) 0.59187(16) 0.0338(10) Uani 1 1 d . . . . .
H34A H 0.946760 0.379181 0.589032 0.051 Uiso 1 1 calc R . . . .
H34B H 0.875751 0.365001 0.578802 0.051 Uiso 1 1 calc R . . . .
H34C H 0.901480 0.483443 0.571222 0.051 Uiso 1 1 calc R . . . .
C35 C 0.8451(2) 0.7804(3) 0.70840(17) 0.0324(9) Uani 1 1 d . . . . .
C36 C 0.7918(3) 0.8300(4) 0.7183(2) 0.0541(15) Uani 1 1 d . . . . .
H36A H 0.802357 0.905233 0.732057 0.081 Uiso 1 1 calc R . . . .
H36B H 0.755308 0.832416 0.685569 0.081 Uiso 1 1 calc R . . . .
H36C H 0.783171 0.784174 0.743624 0.081 Uiso 1 1 calc R . . . .
C37 C 0.9025(3) 0.7799(4) 0.76002(18) 0.0489(13) Uani 1 1 d . . . . .
H37A H 0.937241 0.748114 0.754119 0.073 Uiso 1 1 calc R . . . .
H37B H 0.912314 0.856044 0.772830 0.073 Uiso 1 1 calc R . . . .
H37C H 0.894203 0.735372 0.785885 0.073 Uiso 1 1 calc R . . . .
C38 C 0.8577(2) 0.8551(3) 0.66929(18) 0.0387(11) Uani 1 1 d . . . . .
H38A H 0.892019 0.824882 0.662228 0.058 Uiso 1 1 calc R . . . .
H38B H 0.820940 0.858400 0.636802 0.058 Uiso 1 1 calc R . . . .
H38C H 0.868054 0.929849 0.683844 0.058 Uiso 1 1 calc R . . . .
C39 C 0.74873(17) 0.3744(3) 0.49812(15) 0.0234(8) Uani 1 1 d . . . . .
H39A H 0.769062 0.421943 0.529058 0.028 Uiso 1 1 calc R . . . .
H39B H 0.731218 0.423916 0.467534 0.028 Uiso 1 1 calc R . . . .
C40 C 0.79709(16) 0.3034(3) 0.49097(14) 0.0215(7) Uani 1 1 d . . . . .
C41 C 0.82120(16) 0.2085(3) 0.52057(14) 0.0205(7) Uani 1 1 d . . . . .
C42 C 0.87197(17) 0.1521(3) 0.51755(15) 0.0236(8) Uani 1 1 d . . . . .
C43 C 0.89618(18) 0.1974(4) 0.48359(16) 0.0305(9) Uani 1 1 d . . . . .
H43 H 0.930612 0.161575 0.481030 0.037 Uiso 1 1 calc R . . . .
C44 C 0.87333(19) 0.2910(4) 0.45340(15) 0.0310(9) Uani 1 1 d . . . . .
C45 C 0.82323(19) 0.3422(4) 0.45720(15) 0.0276(8) Uani 1 1 d . . . . .
H45 H 0.806032 0.405434 0.436319 0.033 Uiso 1 1 calc R . . . .
C46 C 0.90049(18) 0.0497(3) 0.55079(16) 0.0283(8) Uani 1 1 d D . . . .
C47 C 0.92749(19) 0.0810(4) 0.60882(17) 0.0330(9) Uani 1 1 d D . . . .
H47A H 0.957903 0.140096 0.614867 0.050 Uiso 1 1 calc R . . . .
H47B H 0.894495 0.106923 0.618896 0.050 Uiso 1 1 calc R . . . .
H47C H 0.947268 0.015982 0.629703 0.050 Uiso 1 1 calc R . . . .
C48 C 0.9533(2) 0.0016(4) 0.5384(2) 0.0495(13) Uani 1 1 d D . . . .
H48A H 0.984677 0.058744 0.543814 0.074 Uiso 1 1 calc R . . . .
H48B H 0.971586 -0.061493 0.561344 0.074 Uiso 1 1 calc R . . . .
H48C H 0.937450 -0.023042 0.502001 0.074 Uiso 1 1 calc R . . . .
C49 C 0.85312(19) -0.0425(3) 0.54168(17) 0.0324(9) Uani 1 1 d D . . . .
H49A H 0.872723 -0.106581 0.563418 0.049 Uiso 1 1 calc R . . . .
H49B H 0.819612 -0.015706 0.550875 0.049 Uiso 1 1 calc R . . . .
H49C H 0.836643 -0.064297 0.504918 0.049 Uiso 1 1 calc R . . . .
C50 C 0.9023(4) 0.3478(7) 0.4184(3) 0.0367(18) Uani 0.683(9) 1 d D U P A 1
C51 C 0.8546(4) 0.3790(8) 0.3652(3) 0.050(2) Uani 0.683(9) 1 d D U P A 1
H51A H 0.831929 0.312597 0.347795 0.075 Uiso 0.683(9) 1 calc R . P A 1
H51B H 0.825938 0.433027 0.369316 0.075 Uiso 0.683(9) 1 calc R . P A 1
H51C H 0.875028 0.411502 0.344073 0.075 Uiso 0.683(9) 1 calc R . P A 1
C52 C 0.9464(4) 0.2664(8) 0.4084(4) 0.054(2) Uani 0.683(9) 1 d D U P A 1
H52A H 0.923679 0.200429 0.390629 0.081 Uiso 0.683(9) 1 calc R . P A 1
H52B H 0.964857 0.302168 0.386483 0.081 Uiso 0.683(9) 1 calc R . P A 1
H52C H 0.978890 0.244802 0.441659 0.081 Uiso 0.683(9) 1 calc R . P A 1
C53 C 0.9377(5) 0.4492(8) 0.4457(4) 0.078(3) Uani 0.683(9) 1 d D U P A 1
H53A H 0.968344 0.428040 0.479963 0.117 Uiso 0.683(9) 1 calc R . P A 1
H53B H 0.958377 0.481860 0.424844 0.117 Uiso 0.683(9) 1 calc R . P A 1
H53C H 0.909286 0.503385 0.450087 0.117 Uiso 0.683(9) 1 calc R . P A 1
C50A C 0.9104(9) 0.3169(17) 0.4213(8) 0.049(4) Uani 0.317(9) 1 d D U P A 2
C51A C 0.8765(10) 0.4078(17) 0.3848(9) 0.057(4) Uani 0.317(9) 1 d D U P A 2
H51D H 0.898659 0.428103 0.362859 0.086 Uiso 0.317(9) 1 calc R . P A 2
H51E H 0.835153 0.382360 0.362682 0.086 Uiso 0.317(9) 1 calc R . P A 2
H51F H 0.873687 0.472586 0.404879 0.086 Uiso 0.317(9) 1 calc R . P A 2
C52A C 0.9157(9) 0.2186(15) 0.3873(7) 0.056(4) Uani 0.317(9) 1 d D U P A 2
H52D H 0.937703 0.157219 0.409950 0.085 Uiso 0.317(9) 1 calc R . P A 2
H52E H 0.874513 0.193923 0.364267 0.085 Uiso 0.317(9) 1 calc R . P A 2
H52F H 0.938271 0.242592 0.366294 0.085 Uiso 0.317(9) 1 calc R . P A 2
C53A C 0.9765(7) 0.3458(17) 0.4556(7) 0.063(4) Uani 0.317(9) 1 d D U P A 2
H53D H 0.995723 0.282908 0.478411 0.094 Uiso 0.317(9) 1 calc R . P A 2
H53E H 0.999126 0.362385 0.433753 0.094 Uiso 0.317(9) 1 calc R . P A 2
H53F H 0.977116 0.410718 0.476938 0.094 Uiso 0.317(9) 1 calc R . P A 2
C54 C 0.69189(18) -0.0027(3) 0.49814(15) 0.0244(8) Uani 1 1 d . . . . .
H54A H 0.714290 -0.050368 0.528009 0.037 Uiso 1 1 calc R . . . .
H54B H 0.661814 -0.047037 0.470400 0.037 Uiso 1 1 calc R . . . .
H54C H 0.720886 0.031067 0.485278 0.037 Uiso 1 1 calc R . . . .
Sb1 Sb 0.55419(2) 0.74197(2) 0.59553(2) 0.02707(6) Uani 1 1 d . . . . .
F1 F 0.52384(13) 0.8849(2) 0.57235(15) 0.0666(10) Uani 1 1 d . . . . .
F2 F 0.50202(12) 0.6873(3) 0.52980(10) 0.0538(8) Uani 1 1 d . . . . .
F3 F 0.58274(12) 0.6002(2) 0.61669(12) 0.0468(7) Uani 1 1 d . . . . .
F4 F 0.60376(13) 0.7994(3) 0.66020(13) 0.0587(8) Uani 1 1 d . . . . .
F5 F 0.61677(13) 0.7626(3) 0.57157(14) 0.0634(9) Uani 1 1 d . . . . .
F6 F 0.48986(11) 0.7205(2) 0.61761(10) 0.0355(6) Uani 1 1 d . . . . .
C101 C 0.7180(4) 0.6909(5) 0.4781(4) 0.097(3) Uani 1 1 d D . . . .
H101 H 0.676164 0.701083 0.472810 0.117 Uiso 1 1 calc R . . . .
C102 C 0.7354(3) 0.6797(5) 0.4359(3) 0.0680(18) Uani 1 1 d D . . . .
H102 H 0.705279 0.679984 0.401251 0.082 Uiso 1 1 calc R . . . .
C103 C 0.7953(4) 0.6685(6) 0.4448(3) 0.082(2) Uani 1 1 d D . . . .
H103 H 0.807090 0.663820 0.416042 0.098 Uiso 1 1 calc R . . . .
C104 C 0.8391(3) 0.6636(6) 0.4939(3) 0.080(2) Uani 1 1 d D . . . .
H104 H 0.880968 0.654258 0.499176 0.096 Uiso 1 1 calc R . . . .
C105 C 0.8231(4) 0.6723(5) 0.5358(3) 0.080(2) Uani 1 1 d D . . . .
H105 H 0.853583 0.668059 0.570194 0.096 Uiso 1 1 calc R . . . .
C106 C 0.7635(4) 0.6868(4) 0.5277(3) 0.0671(18) Uani 1 1 d D . . . .
H106 H 0.752646 0.694335 0.556806 0.081 Uiso 1 1 calc R . . . .
C201 C 0.5500(2) 0.5612(5) 0.3933(2) 0.0557(14) Uani 1 1 d D . . . .
H201 H 0.544377 0.483202 0.391938 0.067 Uiso 1 1 calc R . . . .
C202 C 0.5429(2) 0.6224(5) 0.4326(2) 0.0582(16) Uani 1 1 d D . . . .
H202 H 0.533871 0.585802 0.458936 0.070 Uiso 1 1 calc R . . . .
C203 C 0.5487(2) 0.7364(5) 0.4336(2) 0.0590(15) Uani 1 1 d D . . . .
H203 H 0.544086 0.778470 0.460558 0.071 Uiso 1 1 calc R . . . .
C204 C 0.5616(3) 0.7891(5) 0.3947(2) 0.0612(15) Uani 1 1 d D . . . .
H204 H 0.564316 0.867587 0.394348 0.073 Uiso 1 1 calc R . . . .
C205 C 0.5703(3) 0.7273(5) 0.3567(2) 0.0638(17) Uani 1 1 d D . . . .
H205 H 0.579731 0.763674 0.330559 0.077 Uiso 1 1 calc R . . . .
C206 C 0.5654(3) 0.6137(5) 0.3560(2) 0.0618(16) Uani 1 1 d D . . . .
H206 H 0.572606 0.571672 0.330168 0.074 Uiso 1 1 calc R . . . .
C301 C 0.6398(3) 0.5520(6) 0.7525(3) 0.082(2) Uani 1 1 d D U . . .
H301 H 0.636827 0.630210 0.748323 0.099 Uiso 1 1 calc R . . . .
C302 C 0.5894(3) 0.4885(5) 0.7280(2) 0.0687(16) Uani 1 1 d D U . . .
H302 H 0.551412 0.521385 0.706576 0.082 Uiso 1 1 calc R . . . .
C303 C 0.5943(4) 0.3751(6) 0.7349(3) 0.0780(18) Uani 1 1 d D U . . .
H303 H 0.560094 0.328284 0.717558 0.094 Uiso 1 1 calc R . . . .
C304 C 0.6509(4) 0.3303(6) 0.7680(3) 0.0776(18) Uani 1 1 d D U . . .
H304 H 0.654842 0.252809 0.774315 0.093 Uiso 1 1 calc R . . . .
C305 C 0.6988(4) 0.3965(8) 0.7905(3) 0.097(2) Uani 1 1 d D U . . .
H305 H 0.737094 0.365672 0.812692 0.116 Uiso 1 1 calc R . . . .
C306 C 0.6939(4) 0.5060(8) 0.7824(3) 0.106(3) Uani 1 1 d D U . . .
H306 H 0.729095 0.551778 0.798052 0.127 Uiso 1 1 calc R . . . .
C401 C 0.5071(3) 1.0522(7) 0.7276(3) 0.090(2) Uani 1 1 d . . . . .
H401 H 0.513172 1.120099 0.713092 0.108 Uiso 1 1 calc R . . . .
C402 C 0.5119(3) 0.9533(7) 0.7054(3) 0.076(2) Uani 1 1 d . . . . .
H402 H 0.519852 0.951458 0.674558 0.091 Uiso 1 1 calc R . . . .
C403 C 0.5052(3) 0.8598(7) 0.7280(3) 0.077(2) Uani 1 1 d . . . . .
H403 H 0.507924 0.790939 0.712505 0.093 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'
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'
Sb Sb -0.5866 1.5461 '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
O1 U1 O2 81.09(9) . . ?
O1 U1 N1 70.12(9) . . ?
O1 U1 N2 82.02(9) . . ?
O1 U1 N3 148.38(9) . . ?
O1 U1 N4 131.48(9) . . ?
O2 U1 N1 131.59(9) . . ?
O2 U1 N2 69.82(9) . . ?
O2 U1 N3 82.13(9) . . ?
O2 U1 N4 146.27(9) . . ?
O3 U1 O1 134.15(10) . . ?
O3 U1 O2 81.86(9) . . ?
O3 U1 N1 145.29(9) . . ?
O3 U1 N2 129.93(9) . . ?
O3 U1 N3 68.85(9) . . ?
O3 U1 N4 79.15(9) . . ?
O4 U1 O1 79.71(10) . . ?
O4 U1 O2 134.50(10) . . ?
O4 U1 O3 82.72(9) . . ?
O4 U1 N1 78.14(9) . . ?
O4 U1 N2 145.63(9) . . ?
O4 U1 N3 130.15(9) . . ?
O4 U1 N4 70.02(10) . . ?
N1 U1 N2 68.32(9) . . ?
N1 U1 N3 102.62(9) . . ?
N1 U1 N4 67.21(9) . . ?
N2 U1 N3 67.06(9) . . ?
N2 U1 N4 102.29(9) . . ?
N3 U1 N4 65.10(9) . . ?
C11 O1 U1 145.4(2) . . ?
C26 O2 U1 151.0(2) . . ?
C41 O3 U1 150.3(2) . . ?
C1 N1 U1 109.5(2) . . ?
C1 N1 C8 108.9(3) . . ?
C1 N1 C9 108.5(3) . . ?
C8 N1 U1 112.28(19) . . ?
C8 N1 C9 106.8(3) . . ?
C9 N1 U1 110.8(2) . . ?
C2 N2 U1 111.1(2) . . ?
C2 N2 C3 109.2(3) . . ?
C2 N2 C24 107.2(3) . . ?
C3 N2 U1 111.8(2) . . ?
C3 N2 C24 108.2(3) . . ?
C24 N2 U1 109.2(2) . . ?
C4 N3 U1 110.5(2) . . ?
C4 N3 C5 108.9(3) . . ?
C4 N3 C39 108.3(3) . . ?
C5 N3 U1 112.2(2) . . ?
C39 N3 U1 108.8(2) . . ?
C39 N3 C5 108.1(3) . . ?
C6 N4 U1 112.6(2) . . ?
C6 N4 C7 109.6(3) . . ?
C7 N4 U1 108.0(2) . . ?
C54 N4 U1 110.4(2) . . ?
C54 N4 C6 108.6(3) . . ?
C54 N4 C7 107.5(3) . . ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
N1 C1 C2 111.8(3) . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
N2 C2 C1 111.8(3) . . ?
N2 C2 H2A 109.3 . . ?
N2 C2 H2B 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
N2 C3 H3A 109.3 . . ?
N2 C3 H3B 109.3 . . ?
N2 C3 C4 111.7(3) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
N3 C4 C3 113.1(3) . . ?
N3 C4 H4A 109.0 . . ?
N3 C4 H4B 109.0 . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
N3 C5 H5A 109.3 . . ?
N3 C5 H5B 109.3 . . ?
N3 C5 C6 111.8(3) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
N4 C6 C5 111.3(3) . . ?
N4 C6 H6A 109.4 . . ?
N4 C6 H6B 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N4 C7 H7A 109.3 . . ?
N4 C7 H7B 109.3 . . ?
N4 C7 C8 111.6(3) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
N1 C8 C7 111.9(3) . . ?
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 107.9 . . ?
N1 C9 H9B 107.9 . . ?
N1 C9 C10 117.6(3) . . ?
H9A C9 H9B 107.2 . . ?
C10 C9 H9A 107.9 . . ?
C10 C9 H9B 107.9 . . ?
C11 C10 C9 124.0(3) . . ?
C15 C10 C9 115.9(3) . . ?
C15 C10 C11 119.9(3) . . ?
O1 C11 C10 118.2(3) . . ?
O1 C11 C12 121.5(3) . . ?
C10 C11 C12 120.3(3) . . ?
C11 C12 C16 122.5(3) . . ?
C13 C12 C11 117.3(3) . . ?
C13 C12 C16 120.1(3) . . ?
C12 C13 H13 118.2 . . ?
C14 C13 C12 123.6(3) . . ?
C14 C13 H13 118.2 . . ?
C13 C14 C20 122.5(3) . . ?
C15 C14 C13 117.4(3) . . ?
C15 C14 C20 120.1(3) . . ?
C10 C15 H15 119.2 . . ?
C14 C15 C10 121.5(3) . . ?
C14 C15 H15 119.2 . . ?
C12 C16 C17 111.9(3) . . ?
C18 C16 C12 111.4(3) . . ?
C18 C16 C17 107.0(3) . . ?
C18 C16 C19 111.1(3) . . ?
C19 C16 C12 107.9(3) . . ?
C19 C16 C17 107.4(3) . . ?
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 . . ?
C21 C20 C14 109.2(3) . . ?
C22 C20 C14 109.3(3) . . ?
C22 C20 C21 109.0(4) . . ?
C22 C20 C23 109.0(4) . . ?
C23 C20 C14 111.8(3) . . ?
C23 C20 C21 108.5(4) . . ?
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 108.2 . . ?
N2 C24 H24B 108.2 . . ?
N2 C24 C25 116.4(3) . . ?
H24A C24 H24B 107.3 . . ?
C25 C24 H24A 108.2 . . ?
C25 C24 H24B 108.2 . . ?
C26 C25 C24 122.0(3) . . ?
C30 C25 C24 117.6(3) . . ?
C30 C25 C26 120.3(3) . . ?
O2 C26 C25 117.2(3) . . ?
O2 C26 C27 122.9(3) . . ?
C25 C26 C27 119.9(3) . . ?
C26 C27 C31 123.1(3) . . ?
C28 C27 C26 116.6(3) . . ?
C28 C27 C31 120.2(3) . . ?
C27 C28 H28 117.5 . . ?
C27 C28 C29 125.0(4) . . ?
C29 C28 H28 117.5 . . ?
C28 C29 C35 119.6(4) . . ?
C30 C29 C28 116.6(4) . . ?
C30 C29 C35 123.9(4) . . ?
C25 C30 H30 119.2 . . ?
C29 C30 C25 121.5(3) . . ?
C29 C30 H30 119.2 . . ?
C27 C31 C32 108.2(3) . . ?
C27 C31 C33 112.7(3) . . ?
C33 C31 C32 107.0(3) . . ?
C34 C31 C27 111.8(3) . . ?
C34 C31 C32 109.6(3) . . ?
C34 C31 C33 107.5(3) . . ?
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 C37 109.2(3) . . ?
C29 C35 C38 109.2(3) . . ?
C36 C35 C29 113.0(4) . . ?
C36 C35 C37 108.7(4) . . ?
C36 C35 C38 107.8(4) . . ?
C38 C35 C37 108.8(4) . . ?
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 116.5(3) . . ?
H39A C39 H39B 107.3 . . ?
C40 C39 H39A 108.2 . . ?
C40 C39 H39B 108.2 . . ?
C41 C40 C39 122.9(3) . . ?
C41 C40 C45 119.2(3) . . ?
C45 C40 C39 117.5(3) . . ?
O3 C41 C40 118.2(3) . . ?
O3 C41 C42 120.5(3) . . ?
C40 C41 C42 121.3(3) . . ?
C41 C42 C46 122.3(3) . . ?
C43 C42 C41 116.0(4) . . ?
C43 C42 C46 121.7(3) . . ?
C42 C43 H43 117.8 . . ?
C44 C43 C42 124.4(4) . . ?
C44 C43 H43 117.8 . . ?
C43 C44 C50 125.3(5) . . ?
C43 C44 C50A 110.5(8) . . ?
C45 C44 C43 117.4(3) . . ?
C45 C44 C50 117.2(5) . . ?
C45 C44 C50A 132.1(8) . . ?
C40 C45 H45 119.1 . . ?
C44 C45 C40 121.7(4) . . ?
C44 C45 H45 119.1 . . ?
C42 C46 C47 109.9(3) . . ?
C42 C46 C48 111.8(3) . . ?
C47 C46 C48 107.0(4) . . ?
C49 C46 C42 111.5(3) . . ?
C49 C46 C47 109.2(3) . . ?
C49 C46 C48 107.3(3) . . ?
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 112.4(6) . . ?
C51 C50 C52 106.2(7) . . ?
C52 C50 C44 109.4(6) . . ?
C53 C50 C44 109.4(6) . . ?
C53 C50 C51 110.2(8) . . ?
C53 C50 C52 109.2(8) . . ?
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 . . ?
C44 C50A C52A 114.1(15) . . ?
C44 C50A C53A 111.4(15) . . ?
C51A C50A C44 106.0(15) . . ?
C51A C50A C52A 107.1(16) . . ?
C51A C50A C53A 113.9(17) . . ?
C53A C50A C52A 104.5(15) . . ?
C50A C51A H51D 109.5 . . ?
C50A C51A H51E 109.5 . . ?
C50A C51A H51F 109.5 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C50A C52A H52D 109.5 . . ?
C50A C52A H52E 109.5 . . ?
C50A C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C50A C53A H53D 109.5 . . ?
C50A C53A H53E 109.5 . . ?
C50A C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 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 . . ?
F1 Sb1 F2 88.31(16) . . ?
F3 Sb1 F1 178.57(16) . . ?
F3 Sb1 F2 90.26(14) . . ?
F3 Sb1 F4 91.29(14) . . ?
F3 Sb1 F5 89.78(13) . . ?
F3 Sb1 F6 90.52(12) . . ?
F4 Sb1 F1 90.14(16) . . ?
F4 Sb1 F2 178.15(14) . . ?
F4 Sb1 F5 90.66(16) . . ?
F4 Sb1 F6 90.94(13) . . ?
F5 Sb1 F1 90.22(14) . . ?
F5 Sb1 F2 90.36(14) . . ?
F5 Sb1 F6 178.37(14) . . ?
F6 Sb1 F1 89.44(12) . . ?
F6 Sb1 F2 88.03(12) . . ?
C102 C101 H101 121.1 . . ?
C106 C101 H101 121.1 . . ?
C106 C101 C102 117.8(7) . . ?
C101 C102 H102 120.2 . . ?
C103 C102 C101 119.5(7) . . ?
C103 C102 H102 120.2 . . ?
C102 C103 H103 119.3 . . ?
C102 C103 C104 121.5(7) . . ?
C104 C103 H103 119.3 . . ?
C103 C104 H104 120.0 . . ?
C103 C104 C105 120.1(7) . . ?
C105 C104 H104 120.0 . . ?
C104 C105 H105 120.3 . . ?
C106 C105 C104 119.3(7) . . ?
C106 C105 H105 120.3 . . ?
C101 C106 H106 119.1 . . ?
C105 C106 C101 121.7(7) . . ?
C105 C106 H106 119.1 . . ?
C202 C201 H201 119.9 . . ?
C206 C201 H201 119.9 . . ?
C206 C201 C202 120.2(6) . . ?
C201 C202 H202 120.0 . . ?
C203 C202 C201 120.1(5) . . ?
C203 C202 H202 120.0 . . ?
C202 C203 H203 120.3 . . ?
C202 C203 C204 119.4(6) . . ?
C204 C203 H203 120.3 . . ?
C203 C204 H204 120.0 . . ?
C205 C204 C203 120.0(6) . . ?
C205 C204 H204 120.0 . . ?
C204 C205 H205 119.6 . . ?
C206 C205 C204 120.9(6) . . ?
C206 C205 H205 119.6 . . ?
C201 C206 H206 120.3 . . ?
C205 C206 C201 119.4(6) . . ?
C205 C206 H206 120.3 . . ?
C302 C301 H301 119.5 . . ?
C306 C301 H301 119.5 . . ?
C306 C301 C302 121.0(7) . . ?
C301 C302 H302 120.6 . . ?
C301 C302 C303 118.8(7) . . ?
C303 C302 H302 120.6 . . ?
C302 C303 H303 120.7 . . ?
C302 C303 C304 118.7(7) . . ?
C304 C303 H303 120.7 . . ?
C303 C304 H304 120.1 . . ?
C305 C304 C303 119.9(7) . . ?
C305 C304 H304 120.1 . . ?
C304 C305 H305 119.5 . . ?
C304 C305 C306 120.9(8) . . ?
C306 C305 H305 119.5 . . ?
C301 C306 H306 119.7 . . ?
C305 C306 C301 120.7(8) . . ?
C305 C306 H306 119.7 . . ?
C401 C401 H401 120.3 2_656 . ?
C402 C401 C401 119.4(4) . 2_656 ?
C402 C401 H401 120.3 . . ?
C401 C402 H402 120.8 . . ?
C403 C402 C401 118.4(7) . . ?
C403 C402 H402 120.8 . . ?
C402 C403 C403 122.1(5) . 2_656 ?
C402 C403 H403 118.9 . . ?
C403 C403 H403 118.9 2_656 . ?
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 O1 2.119(2) . ?
U1 O2 2.123(2) . ?
U1 O3 2.106(2) . ?
U1 O4 1.949(3) . ?
U1 N1 2.643(3) . ?
U1 N2 2.662(3) . ?
U1 N3 2.729(3) . ?
U1 N4 2.759(3) . ?
O1 C11 1.363(4) . ?
O2 C26 1.374(4) . ?
O3 C41 1.360(4) . ?
N1 C1 1.485(5) . ?
N1 C8 1.492(5) . ?
N1 C9 1.495(4) . ?
N2 C2 1.493(4) . ?
N2 C3 1.494(4) . ?
N2 C24 1.494(5) . ?
N3 C4 1.483(4) . ?
N3 C5 1.495(5) . ?
N3 C39 1.493(5) . ?
N4 C6 1.487(4) . ?
N4 C7 1.487(4) . ?
N4 C54 1.476(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.516(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.505(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.501(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.505(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.507(5) . ?
C10 C11 1.403(5) . ?
C10 C15 1.397(5) . ?
C11 C12 1.411(5) . ?
C12 C13 1.401(5) . ?
C12 C16 1.539(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.395(5) . ?
C14 C15 1.387(5) . ?
C14 C20 1.544(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.540(5) . ?
C16 C18 1.530(5) . ?
C16 C19 1.536(5) . ?
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 1.535(6) . ?
C20 C22 1.518(6) . ?
C20 C23 1.520(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 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.511(5) . ?
C25 C26 1.396(5) . ?
C25 C30 1.395(5) . ?
C26 C27 1.421(5) . ?
C27 C28 1.385(5) . ?
C27 C31 1.535(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(5) . ?
C29 C30 1.386(6) . ?
C29 C35 1.532(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.546(5) . ?
C31 C33 1.540(5) . ?
C31 C34 1.526(5) . ?
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 1.519(6) . ?
C35 C37 1.543(7) . ?
C35 C38 1.533(6) . ?
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 1.505(5) . ?
C40 C41 1.397(5) . ?
C40 C45 1.397(5) . ?
C41 C42 1.412(5) . ?
C42 C43 1.398(5) . ?
C42 C46 1.534(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(6) . ?
C44 C45 1.378(6) . ?
C44 C50 1.558(10) . ?
C44 C50A 1.51(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.537(6) . ?
C46 C48 1.538(5) . ?
C46 C49 1.528(5) . ?
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 1.519(10) . ?
C50 C52 1.537(10) . ?
C50 C53 1.509(10) . ?
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 . ?
C50A C51A 1.497(15) . ?
C50A C52A 1.555(16) . ?
C50A C53A 1.520(16) . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 0.9800 . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
Sb1 F1 1.883(3) . ?
Sb1 F2 1.883(3) . ?
Sb1 F3 1.849(2) . ?
Sb1 F4 1.858(3) . ?
Sb1 F5 1.867(3) . ?
Sb1 F6 1.873(2) . ?
C101 H101 0.9500 . ?
C101 C102 1.401(9) . ?
C101 C106 1.381(9) . ?
C102 H102 0.9500 . ?
C102 C103 1.346(8) . ?
C103 H103 0.9500 . ?
C103 C104 1.357(9) . ?
C104 H104 0.9500 . ?
C104 C105 1.368(9) . ?
C105 H105 0.9500 . ?
C105 C106 1.349(9) . ?
C106 H106 0.9500 . ?
C201 H201 0.9500 . ?
C201 C202 1.389(8) . ?
C201 C206 1.385(7) . ?
C202 H202 0.9500 . ?
C202 C203 1.383(8) . ?
C203 H203 0.9500 . ?
C203 C204 1.391(7) . ?
C204 H204 0.9500 . ?
C204 C205 1.378(8) . ?
C205 H205 0.9500 . ?
C205 C206 1.375(8) . ?
C206 H206 0.9500 . ?
C301 H301 0.9500 . ?
C301 C302 1.355(8) . ?
C301 C306 1.345(9) . ?
C302 H302 0.9500 . ?
C302 C303 1.381(8) . ?
C303 H303 0.9500 . ?
C303 C304 1.401(9) . ?
C304 H304 0.9500 . ?
C304 C305 1.326(10) . ?
C305 H305 0.9500 . ?
C305 C306 1.339(10) . ?
C306 H306 0.9500 . ?
C401 C401 1.418(16) 2_656 ?
C401 H401 0.9500 . ?
C401 C402 1.371(10) . ?
C402 H402 0.9500 . ?
C402 C403 1.332(10) . ?
C403 C403 1.348(12) 2_656 ?
C403 H403 0.9500 . ?
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 -31.2(6) . . . . ?
U1 O1 C11 C12 149.6(3) . . . . ?
U1 O2 C26 C25 -10.0(7) . . . . ?
U1 O2 C26 C27 170.0(3) . . . . ?
U1 O3 C41 C40 -19.9(7) . . . . ?
U1 O3 C41 C42 158.6(3) . . . . ?
U1 N1 C1 C2 49.1(3) . . . . ?
U1 N1 C8 C7 44.0(3) . . . . ?
U1 N1 C9 C10 62.4(3) . . . . ?
U1 N2 C2 C1 39.1(3) . . . . ?
U1 N2 C3 C4 45.7(4) . . . . ?
U1 N2 C24 C25 69.7(3) . . . . ?
U1 N3 C4 C3 40.9(4) . . . . ?
U1 N3 C5 C6 46.5(3) . . . . ?
U1 N3 C39 C40 66.8(3) . . . . ?
U1 N4 C6 C5 42.5(3) . . . . ?
U1 N4 C7 C8 47.0(3) . . . . ?
O1 C11 C12 C13 178.0(3) . . . . ?
O1 C11 C12 C16 -6.5(5) . . . . ?
O2 C26 C27 C28 177.3(3) . . . . ?
O2 C26 C27 C31 -6.1(5) . . . . ?
O3 C41 C42 C43 -178.2(3) . . . . ?
O3 C41 C42 C46 -0.3(5) . . . . ?
N1 C1 C2 N2 -61.5(4) . . . . ?
N1 C9 C10 C11 -37.3(5) . . . . ?
N1 C9 C10 C15 148.9(3) . . . . ?
N2 C3 C4 N3 -60.1(4) . . . . ?
N2 C24 C25 C26 -47.0(5) . . . . ?
N2 C24 C25 C30 135.8(3) . . . . ?
N3 C5 C6 N4 -60.9(4) . . . . ?
N3 C39 C40 C41 -43.3(5) . . . . ?
N3 C39 C40 C45 144.0(3) . . . . ?
N4 C7 C8 N1 -63.9(4) . . . . ?
C1 N1 C8 C7 165.4(3) . . . . ?
C1 N1 C9 C10 -57.9(4) . . . . ?
C2 N2 C3 C4 -77.6(4) . . . . ?
C2 N2 C24 C25 -169.8(3) . . . . ?
C3 N2 C2 C1 162.9(3) . . . . ?
C3 N2 C24 C25 -52.2(4) . . . . ?
C4 N3 C5 C6 -76.1(4) . . . . ?
C4 N3 C39 C40 -173.1(3) . . . . ?
C5 N3 C4 C3 164.5(3) . . . . ?
C5 N3 C39 C40 -55.2(4) . . . . ?
C6 N4 C7 C8 -76.0(4) . . . . ?
C7 N4 C6 C5 162.7(3) . . . . ?
C8 N1 C1 C2 -74.0(4) . . . . ?
C8 N1 C9 C10 -175.0(3) . . . . ?
C9 N1 C1 C2 170.2(3) . . . . ?
C9 N1 C8 C7 -77.7(3) . . . . ?
C9 C10 C11 O1 9.0(5) . . . . ?
C9 C10 C11 C12 -171.8(3) . . . . ?
C9 C10 C15 C14 172.2(3) . . . . ?
C10 C11 C12 C13 -1.1(5) . . . . ?
C10 C11 C12 C16 174.4(3) . . . . ?
C11 C10 C15 C14 -1.9(5) . . . . ?
C11 C12 C13 C14 0.6(5) . . . . ?
C11 C12 C16 C17 177.2(3) . . . . ?
C11 C12 C16 C18 57.4(4) . . . . ?
C11 C12 C16 C19 -64.8(4) . . . . ?
C12 C13 C14 C15 -0.7(5) . . . . ?
C12 C13 C14 C20 179.5(3) . . . . ?
C13 C12 C16 C17 -7.4(5) . . . . ?
C13 C12 C16 C18 -127.2(4) . . . . ?
C13 C12 C16 C19 110.5(4) . . . . ?
C13 C14 C15 C10 1.3(5) . . . . ?
C13 C14 C20 C21 -128.5(4) . . . . ?
C13 C14 C20 C22 112.3(4) . . . . ?
C13 C14 C20 C23 -8.4(5) . . . . ?
C15 C10 C11 O1 -177.4(3) . . . . ?
C15 C10 C11 C12 1.7(5) . . . . ?
C15 C14 C20 C21 51.8(5) . . . . ?
C15 C14 C20 C22 -67.5(5) . . . . ?
C15 C14 C20 C23 171.8(4) . . . . ?
C16 C12 C13 C14 -175.0(3) . . . . ?
C20 C14 C15 C10 -178.9(3) . . . . ?
C24 N2 C2 C1 -80.2(4) . . . . ?
C24 N2 C3 C4 166.0(3) . . . . ?
C24 C25 C26 O2 7.0(5) . . . . ?
C24 C25 C26 C27 -173.1(3) . . . . ?
C24 C25 C30 C29 174.6(3) . . . . ?
C25 C26 C27 C28 -2.7(5) . . . . ?
C25 C26 C27 C31 174.0(3) . . . . ?
C26 C25 C30 C29 -2.7(6) . . . . ?
C26 C27 C28 C29 -0.2(6) . . . . ?
C26 C27 C31 C32 -57.1(5) . . . . ?
C26 C27 C31 C33 -175.1(3) . . . . ?
C26 C27 C31 C34 63.6(5) . . . . ?
C27 C28 C29 C30 1.6(6) . . . . ?
C27 C28 C29 C35 -177.9(4) . . . . ?
C28 C27 C31 C32 119.4(4) . . . . ?
C28 C27 C31 C33 1.4(5) . . . . ?
C28 C27 C31 C34 -119.8(4) . . . . ?
C28 C29 C30 C25 -0.1(6) . . . . ?
C28 C29 C35 C36 -178.8(4) . . . . ?
C28 C29 C35 C37 -57.6(5) . . . . ?
C28 C29 C35 C38 61.2(5) . . . . ?
C30 C25 C26 O2 -175.8(3) . . . . ?
C30 C25 C26 C27 4.1(6) . . . . ?
C30 C29 C35 C36 1.7(6) . . . . ?
C30 C29 C35 C37 122.9(4) . . . . ?
C30 C29 C35 C38 -118.3(4) . . . . ?
C31 C27 C28 C29 -177.0(4) . . . . ?
C35 C29 C30 C25 179.4(4) . . . . ?
C39 N3 C4 C3 -78.1(4) . . . . ?
C39 N3 C5 C6 166.4(3) . . . . ?
C39 C40 C41 O3 6.8(5) . . . . ?
C39 C40 C41 C42 -171.7(3) . . . . ?
C39 C40 C45 C44 171.2(4) . . . . ?
C40 C41 C42 C43 0.2(5) . . . . ?
C40 C41 C42 C46 178.2(3) . . . . ?
C41 C40 C45 C44 -1.9(6) . . . . ?
C41 C42 C43 C44 -0.6(6) . . . . ?
C41 C42 C46 C47 -63.6(5) . . . . ?
C41 C42 C46 C48 177.7(4) . . . . ?
C41 C42 C46 C49 57.6(5) . . . . ?
C42 C43 C44 C45 -0.2(6) . . . . ?
C42 C43 C44 C50 175.3(5) . . . . ?
C42 C43 C44 C50A 180.0(8) . . . . ?
C43 C42 C46 C47 114.2(4) . . . . ?
C43 C42 C46 C48 -4.5(5) . . . . ?
C43 C42 C46 C49 -124.6(4) . . . . ?
C43 C44 C45 C40 1.5(6) . . . . ?
C43 C44 C50 C51 135.7(7) . . . . ?
C43 C44 C50 C52 18.0(9) . . . . ?
C43 C44 C50 C53 -101.6(8) . . . . ?
C43 C44 C50A C51A 171.8(12) . . . . ?
C43 C44 C50A C52A 54.2(15) . . . . ?
C43 C44 C50A C53A -63.8(15) . . . . ?
C45 C40 C41 O3 179.5(3) . . . . ?
C45 C40 C41 C42 1.0(6) . . . . ?
C45 C44 C50 C51 -48.8(8) . . . . ?
C45 C44 C50 C52 -166.4(6) . . . . ?
C45 C44 C50 C53 74.0(8) . . . . ?
C45 C44 C50A C51A -8.0(19) . . . . ?
C45 C44 C50A C52A -125.6(13) . . . . ?
C45 C44 C50A C53A 116.4(13) . . . . ?
C46 C42 C43 C44 -178.6(4) . . . . ?
C50 C44 C45 C40 -174.4(5) . . . . ?
C50A C44 C45 C40 -178.8(10) . . . . ?
C54 N4 C6 C5 -80.2(4) . . . . ?
C54 N4 C7 C8 166.1(3) . . . . ?
C101 C102 C103 C104 2.5(11) . . . . ?
C102 C101 C106 C105 -0.1(9) . . . . ?
C102 C103 C104 C105 -1.2(11) . . . . ?
C103 C104 C105 C106 -0.7(10) . . . . ?
C104 C105 C106 C101 1.3(9) . . . . ?
C106 C101 C102 C103 -1.8(10) . . . . ?
C201 C202 C203 C204 0.4(9) . . . . ?
C202 C201 C206 C205 -3.5(9) . . . . ?
C202 C203 C204 C205 -2.1(9) . . . . ?
C203 C204 C205 C206 1.1(10) . . . . ?
C204 C205 C206 C201 1.7(10) . . . . ?
C206 C201 C202 C203 2.5(9) . . . . ?
C301 C302 C303 C304 1.7(10) . . . . ?
C302 C301 C306 C305 -2.6(14) . . . . ?
C302 C303 C304 C305 -2.3(10) . . . . ?
C303 C304 C305 C306 0.5(12) . . . . ?
C304 C305 C306 C301 1.9(14) . . . . ?
C306 C301 C302 C303 0.7(12) . . . . ?
C401 C401 C402 C403 -2.4(13) 2_656 . . . ?
C401 C402 C403 C403 -0.9(13) . . . 2_656 ?
