#------------------------------------------------------------------------------
#$Date: 2021-10-06 18:44:22 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269736 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/79/7707995.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_7707995
loop_
_publ_author_name
'Bovkunova, Anna A.'
'Bazhina, Evgeniya S.'
'Evstifeev, Igor S.'
'Nelyubina, Yulia V.'
'Shmelev, Maxim A.'
'Babeshkin, Konstantin A.'
'Efimov, Nikolay N.'
'Kiskin, Mikhail A.'
'Eremenko, Igor L.'
_publ_section_title
;
 Two types of Ln₂Cu₂ hydroxo-trimethylacetate
 complexes with 0D and 1D motifs: synthetic features, structural
 differences, and slow magnetic relaxation.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12275
_journal_page_last               12286
_journal_paper_doi               10.1039/d1dt01161h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C27 H52 Cu Na O12 Tb, C2 H6 O'
_chemical_formula_sum            'C29 H58 Cu Na O13 Tb'
_chemical_formula_weight         860.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-07-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-07-16 deposited with the CCDC.	2021-08-10 downloaded from the CCDC.
;
_cell_angle_alpha                111.418(5)
_cell_angle_beta                 92.764(4)
_cell_angle_gamma                109.635(4)
_cell_formula_units_Z            2
_cell_length_a                   11.6772(16)
_cell_length_b                   13.2658(16)
_cell_length_c                   14.5526(19)
_cell_measurement_reflns_used    4099
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.61
_cell_measurement_theta_min      2.19
_cell_volume                     1938.7(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16892
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.188
_exptl_absorpt_coefficient_mu    2.423
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0613 before and 0.0470 after correction.
The Ratio of minimum to maximum transmission is 0.7983.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       block
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.276
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7305
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0394
_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)+(0.0321P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0793
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6068
_reflns_number_total             7305
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01161h2.cif
_cod_data_source_block           2_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7707992--7707995.cif.'
_cod_database_code               7707995
_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   0.849
_shelx_estimated_absorpt_t_min   0.713
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups, All O(H) groups
2. Restrained distances
 O13B-C28B = O13A-C28A
 1.35 with sigma of 0.02
 C14-C15B \\sim C14-C17B \\sim C14-C16B \\sim C14-C15A \\sim C14-C17A \\sim
C14-C16A \\sim C14-C13
 with sigma of 0.02
 C15B-C17B \\sim C15B-C16B \\sim C17B-C16B \\sim C15A-C17A \\sim C15A-C16A
\\sim C17A-C16A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C17B) = Uanis(C16B)
Uanis(C15B) = Uanis(C17B)
4. Others
 Sof(O13B)=Sof(H)=Sof(C28B)=Sof(HA)=Sof(HB)=Sof(HC)=Sof(HD)=Sof(HE)=1-FVAR(1)
 Sof(HF)=Sof(HG)=Sof(HH)=Sof(O13A)=Sof(HI)=Sof(C28A)=Sof(HJ)=Sof(HK)=FVAR(1)
 Sof(C15B)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C17B)=Sof(H17A)=Sof(H17B)=
 Sof(H17C)=Sof(C16B)=Sof(H16A)=Sof(H16B)=Sof(H16C)=1-FVAR(2)
 Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C17A)=Sof(H17D)=Sof(H17E)=
 Sof(H17F)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=FVAR(2)
5.a Riding coordinates:
 O10(H10), O13B(H), O13A(HI)
5.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C28B(HA,HB), C28A(HJ,HK)
5.c Me refined with riding coordinates:
 C17A(H17D,H17E,H17F), C16A(H16D,H16E,H16F)
5.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C4(H4A,H4B,H4C), C10(H10A,H10B,H10C), C11(H11A,H11B,
 H11C), C20(H20A,H20B,H20C), C25(H25A,H25B,H25C), C3(H3A,H3B,H3C), C27(H27A,
 H27B,H27C), C5(H5A,H5B,H5C), C12(H12A,H12B,H12C), C21(H21A,H21B,H21C), C7(H7A,
 H7B,H7C), C22(H22A,H22B,H22C), C29B(HC,HD,HE), C29B(HF,HG,HH), C15B(H15A,H15B,
 H15C), C17B(H17A,H17B,H17C), C16B(H16A,H16B,H16C), C15A(H15D,H15E,H15F)
5.e Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.49935(2) 0.15440(2) 0.22235(2) 0.01448(7) Uani 1 1 d . . . . .
Cu1 Cu 0.53473(5) 0.10740(4) -0.02508(4) 0.01500(13) Uani 1 1 d . . . . .
Na1 Na 0.59381(18) 0.62113(14) 0.59740(14) 0.0274(5) Uani 1 1 d . . . . .
O1 O 0.6134(3) 0.8295(2) 0.9160(2) 0.0174(7) Uani 1 1 d . . . . .
O9 O 0.6595(3) 0.2661(2) 0.0384(2) 0.0189(7) Uani 1 1 d . . . . .
O11 O 0.4711(3) 0.1413(2) -0.1319(2) 0.0187(7) Uani 1 1 d . . . . .
O10 O 0.5742(3) 0.0610(2) 0.0827(2) 0.0143(7) Uani 1 1 d . . . . .
H10 H 0.651104 0.067729 0.085292 0.022 Uiso 1 1 d R U . . .
O5 O 0.5618(3) 0.2773(2) 0.3874(2) 0.0201(7) Uani 1 1 d . . . . .
O7 O 0.3317(3) -0.0341(2) 0.1310(2) 0.0211(7) Uani 1 1 d . . . . .
O8 O 0.6548(3) 0.3052(2) 0.2014(2) 0.0191(7) Uani 1 1 d . . . . .
O12 O 0.4355(3) -0.0271(2) -0.2642(2) 0.0196(7) Uani 1 1 d . . . . .
O2 O 0.6025(3) 0.7072(2) 0.7631(2) 0.0236(8) Uani 1 1 d . . . . .
O6 O 0.3141(3) 0.0669(2) 0.2824(3) 0.0274(8) Uani 1 1 d . . . . .
O3 O 0.7608(4) 0.7680(3) 0.5913(3) 0.0394(10) Uani 1 1 d . . . . .
H3 H 0.758232 0.831610 0.630495 0.059 Uiso 1 1 calc R U . . .
O4 O 0.5976(3) 0.4453(3) 0.5134(3) 0.0352(10) Uani 1 1 d . . . . .
C8 C 0.6316(4) 0.3649(3) 0.4658(3) 0.0215(11) Uani 1 1 d . . . . .
C1 C 0.6277(4) 0.7381(3) 0.8571(3) 0.0178(10) Uani 1 1 d . . . . .
C9 C 0.7590(4) 0.3689(4) 0.5032(3) 0.0202(10) Uani 1 1 d . . . . .
C13 C 0.2774(4) -0.0280(4) 0.2041(4) 0.0218(11) Uani 1 1 d D . . . .
C2 C 0.6697(4) 0.6643(4) 0.9002(4) 0.0219(11) Uani 1 1 d . . . . .
C19 C 0.8061(4) 0.4484(4) 0.1603(4) 0.0263(12) Uani 1 1 d . . . . .
O13B O 0.7962(5) 0.0388(6) 0.0800(4) 0.052(2) Uani 0.802(14) 1 d D . P A 2
H H 0.766239 -0.028507 0.033318 0.078 Uiso 0.802(14) 1 d R U P A 2
C23 C 0.4373(4) 0.0753(3) -0.2251(3) 0.0184(10) Uani 1 1 d . . . . .
C26 C 0.4236(5) 0.0744(4) -0.3969(4) 0.0323(13) Uani 1 1 d . . . . .
H26A H 0.513567 0.096300 -0.388658 0.048 Uiso 1 1 calc R U . . .
H26B H 0.396697 0.107275 -0.440211 0.048 Uiso 1 1 calc R U . . .
H26C H 0.382234 -0.011104 -0.427713 0.048 Uiso 1 1 calc R U . . .
C4 C 0.5524(5) 0.5863(4) 0.9221(4) 0.0348(13) Uani 1 1 d . . . . .
H4A H 0.518163 0.635855 0.970929 0.052 Uiso 1 1 calc R U . . .
H4B H 0.573949 0.536360 0.949639 0.052 Uiso 1 1 calc R U . . .
H4C H 0.490707 0.537266 0.859527 0.052 Uiso 1 1 calc R U . . .
C24 C 0.3896(4) 0.1223(3) -0.2940(3) 0.0207(11) Uani 1 1 d . . . . .
C14 C 0.1708(4) -0.1362(4) 0.1978(4) 0.0322(13) Uani 1 1 d D . . . .
C10 C 0.8069(4) 0.3000(4) 0.4174(4) 0.0250(11) Uani 1 1 d . . . . .
H10A H 0.750292 0.217606 0.388302 0.038 Uiso 1 1 calc R U . . .
H10B H 0.889412 0.306306 0.442665 0.038 Uiso 1 1 calc R U . . .
H10C H 0.811937 0.331433 0.365718 0.038 Uiso 1 1 calc R U . . .
C11 C 0.7392(5) 0.3138(4) 0.5806(4) 0.0346(13) Uani 1 1 d . . . . .
H11A H 0.701288 0.354870 0.632732 0.052 Uiso 1 1 calc R U . . .
H11B H 0.819277 0.320500 0.611655 0.052 Uiso 1 1 calc R U . . .
H11C H 0.684461 0.231020 0.546775 0.052 Uiso 1 1 calc R U . . .
C18 C 0.6973(4) 0.3307(3) 0.1314(3) 0.0193(10) Uani 1 1 d . . . . .
C20 C 0.9246(5) 0.4283(5) 0.1811(5) 0.0448(16) Uani 1 1 d . . . . .
H20A H 0.918977 0.397478 0.233274 0.067 Uiso 1 1 calc R U . . .
H20B H 0.996191 0.502595 0.204135 0.067 Uiso 1 1 calc R U . . .
H20C H 0.934633 0.371898 0.119264 0.067 Uiso 1 1 calc R U . . .
C25 C 0.2487(5) 0.0762(4) -0.3063(4) 0.0352(14) Uani 1 1 d . . . . .
H25A H 0.215294 -0.009620 -0.335250 0.053 Uiso 1 1 calc R U . . .
H25B H 0.214159 0.103210 -0.351194 0.053 Uiso 1 1 calc R U . . .
H25C H 0.226070 0.105279 -0.240446 0.053 Uiso 1 1 calc R U . . .
C3 C 0.7225(6) 0.5880(5) 0.8258(5) 0.0455(16) Uani 1 1 d . . . . .
H3A H 0.659623 0.535922 0.764355 0.068 Uiso 1 1 calc R U . . .
H3B H 0.747523 0.540990 0.855128 0.068 Uiso 1 1 calc R U . . .
H3C H 0.794912 0.637212 0.809357 0.068 Uiso 1 1 calc R U . . .
C27 C 0.4429(5) 0.2561(4) -0.2482(4) 0.0350(14) Uani 1 1 d . . . . .
H27A H 0.416472 0.285093 -0.184045 0.053 Uiso 1 1 calc R U . . .
H27B H 0.412724 0.283966 -0.294499 0.053 Uiso 1 1 calc R U . . .
H27C H 0.533608 0.285079 -0.236775 0.053 Uiso 1 1 calc R U . . .
C5 C 0.7619(5) 0.7424(4) 0.9987(4) 0.0428(17) Uani 1 1 d . . . . .
H5A H 0.835547 0.795203 0.986685 0.064 Uiso 1 1 calc R U . . .
H5B H 0.785981 0.693821 1.026601 0.064 Uiso 1 1 calc R U . . .
H5C H 0.723677 0.788546 1.046528 0.064 Uiso 1 1 calc R U . . .
C12 C 0.8505(4) 0.4967(4) 0.5553(4) 0.0293(12) Uani 1 1 d . . . . .
H12A H 0.861334 0.532680 0.506624 0.044 Uiso 1 1 calc R U . . .
H12B H 0.930556 0.499241 0.581911 0.044 Uiso 1 1 calc R U . . .
H12C H 0.817899 0.539861 0.610691 0.044 Uiso 1 1 calc R U . . .
C21 C 0.8114(6) 0.4899(4) 0.0757(4) 0.0477(19) Uani 1 1 d . . . . .
H21A H 0.823818 0.432584 0.015882 0.071 Uiso 1 1 calc R U . . .
H21B H 0.880398 0.565675 0.096669 0.071 Uiso 1 1 calc R U . . .
H21C H 0.733439 0.498314 0.059983 0.071 Uiso 1 1 calc R U . . .
C6 C 0.7945(6) 0.7776(6) 0.5040(5) 0.0582(19) Uani 1 1 d . . . . .
H6A H 0.755616 0.826020 0.487113 0.070 Uiso 1 1 calc R U . . .
H6B H 0.760637 0.698628 0.448455 0.070 Uiso 1 1 calc R U . . .
C7 C 0.9291(6) 0.8293(5) 0.5096(5) 0.0534(17) Uani 1 1 d . . . . .
H7A H 0.945361 0.821876 0.442418 0.080 Uiso 1 1 calc R U . . .
H7B H 0.970099 0.788144 0.534366 0.080 Uiso 1 1 calc R U . . .
H7C H 0.961432 0.912274 0.555556 0.080 Uiso 1 1 calc R U . . .
C22 C 0.7938(6) 0.5402(4) 0.2570(4) 0.0479(17) Uani 1 1 d . . . . .
H22A H 0.720891 0.557114 0.243229 0.072 Uiso 1 1 calc R U . . .
H22B H 0.868231 0.612172 0.279972 0.072 Uiso 1 1 calc R U . . .
H22C H 0.784427 0.509695 0.309414 0.072 Uiso 1 1 calc R U . . .
C28B C 0.9153(7) 0.0611(8) 0.1194(8) 0.052(3) Uani 0.802(14) 1 d D . P A 2
HA H 0.967503 0.071830 0.069441 0.062 Uiso 0.802(14) 1 calc R U P A 2
HB H 0.916571 -0.008541 0.129226 0.062 Uiso 0.802(14) 1 calc R U P A 2
C29B C 0.9682(7) 0.1583(5) 0.2100(5) 0.068(2) Uani 1 1 d . . . . .
HC H 0.982235 0.229587 0.198740 0.103 Uiso 0.802(14) 1 calc R U P A 2
HD H 1.047522 0.160008 0.237423 0.103 Uiso 0.802(14) 1 calc R U P A 2
HE H 0.912346 0.153783 0.257740 0.103 Uiso 0.802(14) 1 calc R U P A 2
HF H 0.936558 0.220578 0.238007 0.103 Uiso 0.198(14) 1 calc R U P A 1
HG H 1.058979 0.192591 0.222057 0.103 Uiso 0.198(14) 1 calc R U P A 1
HH H 0.942022 0.103472 0.242444 0.103 Uiso 0.198(14) 1 calc R U P A 1
C15B C 0.0916(8) -0.1946(7) 0.0867(7) 0.0341(19) Uani 0.662(18) 1 d D . P B 2
H15A H 0.054963 -0.141743 0.077097 0.051 Uiso 0.662(18) 1 calc R U P B 2
H15B H 0.025482 -0.268872 0.076471 0.051 Uiso 0.662(18) 1 calc R U P B 2
H15C H 0.145543 -0.209039 0.038012 0.051 Uiso 0.662(18) 1 calc R U P B 2
C17B C 0.0899(8) -0.1079(6) 0.2698(7) 0.0341(19) Uani 0.662(18) 1 d D . P B 2
H17A H 0.135350 -0.078945 0.338577 0.051 Uiso 0.662(18) 1 calc R U P B 2
H17B H 0.016428 -0.178505 0.256164 0.051 Uiso 0.662(18) 1 calc R U P B 2
H17C H 0.064352 -0.047571 0.262645 0.051 Uiso 0.662(18) 1 calc R U P B 2
C16B C 0.2300(10) -0.2186(9) 0.2068(10) 0.0341(19) Uani 0.662(18) 1 d D . P B 2
H16A H 0.283769 -0.229140 0.157382 0.051 Uiso 0.662(18) 1 calc R U P B 2
H16B H 0.165089 -0.294578 0.194090 0.051 Uiso 0.662(18) 1 calc R U P B 2
H16C H 0.279323 -0.185565 0.274734 0.051 Uiso 0.662(18) 1 calc R U P B 2
O13A O 0.8123(19) 0.111(2) 0.0694(15) 0.038(7) Uiso 0.198(14) 1 d D . P A 1
HI H 0.780213 0.082942 0.008141 0.057 Uiso 0.198(14) 1 d R U P A 1
C28A C 0.912(4) 0.086(5) 0.085(4) 0.09(2) Uiso 0.198(14) 1 d D . P A 1
HJ H 0.974417 0.113414 0.047175 0.104 Uiso 0.198(14) 1 calc R U P A 1
HK H 0.887831 0.001008 0.064331 0.104 Uiso 0.198(14) 1 calc R U P A 1
C15A C 0.058(2) -0.175(2) 0.1240(19) 0.074(8) Uiso 0.338(18) 1 d D . P B 1
H15D H 0.011766 -0.124799 0.151142 0.111 Uiso 0.338(18) 1 calc R U P B 1
H15E H 0.006381 -0.256185 0.110176 0.111 Uiso 0.338(18) 1 calc R U P B 1
H15F H 0.080929 -0.169481 0.061590 0.111 Uiso 0.338(18) 1 calc R U P B 1
C17A C 0.138(2) -0.1079(16) 0.3072(12) 0.053(6) Uiso 0.338(18) 1 d D . P B 1
H17D H 0.213597 -0.082005 0.356547 0.080 Uiso 0.338(18) 1 calc R U P B 1
H17E H 0.105597 -0.045711 0.324149 0.080 Uiso 0.338(18) 1 calc R U P B 1
H17F H 0.076139 -0.178440 0.308347 0.080 Uiso 0.338(18) 1 calc R U P B 1
C16A C 0.216(2) -0.2367(16) 0.1846(16) 0.035(6) Uiso 0.338(18) 1 d D . P B 1
H16D H 0.290802 -0.207708 0.234940 0.053 Uiso 0.338(18) 1 calc R U P B 1
H16E H 0.150739 -0.300271 0.193392 0.053 Uiso 0.338(18) 1 calc R U P B 1
H16F H 0.233879 -0.266072 0.116990 0.053 Uiso 0.338(18) 1 calc R U P B 1
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
Tb Tb -0.1723 4.1537 '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
O10 Tb1 O1 77.32(10) . 2_666 ?
O10 Tb1 O7 75.58(10) . . ?
O10 Tb1 O2 126.78(10) . 2_666 ?
O10 Tb1 O6 127.52(10) . . ?
O5 Tb1 O1 129.39(10) . 2_666 ?
O5 Tb1 O10 141.82(11) . . ?
O5 Tb1 O7 133.10(11) . . ?
O5 Tb1 O8 83.53(10) . . ?
O5 Tb1 O12 87.03(10) . 2_655 ?
O5 Tb1 O2 77.23(10) . 2_666 ?
O5 Tb1 O6 81.55(11) . . ?
O7 Tb1 O1 73.02(9) . 2_666 ?
O7 Tb1 O2 102.65(10) . 2_666 ?
O7 Tb1 O6 53.13(11) . . ?
O8 Tb1 O1 79.42(9) . 2_666 ?
O8 Tb1 O10 74.82(10) . . ?
O8 Tb1 O7 143.12(10) . . ?
O8 Tb1 O2 78.51(11) . 2_666 ?
O8 Tb1 O6 155.86(11) . . ?
O12 Tb1 O1 143.05(9) 2_655 2_666 ?
O12 Tb1 O10 75.02(10) 2_655 . ?
O12 Tb1 O7 76.71(10) 2_655 . ?
O12 Tb1 O8 115.63(11) 2_655 . ?
O12 Tb1 O2 157.74(11) 2_655 2_666 ?
O12 Tb1 O6 82.47(11) 2_655 . ?
O2 Tb1 O1 52.83(10) 2_666 2_666 ?
O6 Tb1 O1 95.63(11) . 2_666 ?
O6 Tb1 O2 79.75(11) . 2_666 ?
O9 Cu1 Tb1 136.98(10) . 2_655 ?
O9 Cu1 O10 171.80(12) . 2_655 ?
O9 Cu1 O10 94.95(11) . . ?
O9 Cu1 O7 93.32(12) . 2_655 ?
O11 Cu1 Tb1 83.59(8) . 2_655 ?
O11 Cu1 O9 91.20(11) . . ?
O11 Cu1 O10 171.83(13) . . ?
O11 Cu1 O10 95.59(11) . 2_655 ?
O11 Cu1 O7 88.98(12) . 2_655 ?
O10 Cu1 Tb1 39.99(9) 2_655 2_655 ?
O10 Cu1 Tb1 95.48(8) . 2_655 ?
O10 Cu1 O10 78.75(11) . 2_655 ?
O10 Cu1 O7 96.00(11) . 2_655 ?
O10 Cu1 O7 82.23(11) 2_655 2_655 ?
O7 Cu1 Tb1 44.09(6) 2_655 2_655 ?
O5 Na1 Tb1 37.16(7) 2_666 2_666 ?
O2 Na1 Tb1 40.18(8) . 2_666 ?
O2 Na1 O5 75.22(12) . 2_666 ?
O2 Na1 O3 95.75(14) . . ?
O2 Na1 O4 118.19(15) . 2_666 ?
O3 Na1 Tb1 88.73(11) . 2_666 ?
O3 Na1 O5 97.58(13) . 2_666 ?
O3 Na1 O4 118.99(16) . 2_666 ?
O4 Na1 Tb1 88.12(10) 2_666 2_666 ?
O4 Na1 Tb1 157.82(14) . 2_666 ?
O4 Na1 O5 52.41(10) 2_666 2_666 ?
O4 Na1 O5 138.12(13) . 2_666 ?
O4 Na1 O2 126.80(15) . . ?
O4 Na1 O3 112.54(17) . . ?
O4 Na1 O4 86.84(13) . 2_666 ?
C1 O1 Tb1 93.0(2) . 2_666 ?
C18 O9 Cu1 128.1(3) . . ?
C23 O11 Cu1 127.2(3) . . ?
Tb1 O10 H10 123.2 . . ?
Cu1 O10 Tb1 107.06(13) 2_655 . ?
Cu1 O10 Tb1 107.89(12) . . ?
Cu1 O10 Cu1 101.25(11) . 2_655 ?
Cu1 O10 H10 109.1 2_655 . ?
Cu1 O10 H10 106.2 . . ?
Tb1 O5 Na1 99.45(11) . 2_666 ?
C8 O5 Tb1 157.5(3) . . ?
C8 O5 Na1 88.0(3) . 2_666 ?
Tb1 O7 Cu1 91.66(11) . 2_655 ?
C13 O7 Tb1 94.1(2) . . ?
C13 O7 Cu1 150.6(3) . 2_655 ?
C18 O8 Tb1 139.2(3) . . ?
C23 O12 Tb1 140.1(3) . 2_655 ?
Na1 O2 Tb1 103.80(12) . 2_666 ?
C1 O2 Tb1 93.7(3) . 2_666 ?
C1 O2 Na1 162.4(3) . . ?
C13 O6 Tb1 92.4(3) . . ?
Na1 O3 H3 107.3 . . ?
C6 O3 Na1 125.1(4) . . ?
C6 O3 H3 109.5 . . ?
Na1 O4 Na1 93.16(13) . 2_666 ?
C8 O4 Na1 162.8(4) . . ?
C8 O4 Na1 97.9(3) . 2_666 ?
O5 C8 Na1 65.3(2) . 2_666 ?
O5 C8 C9 118.8(4) . . ?
O4 C8 Na1 56.4(2) . 2_666 ?
O4 C8 O5 121.5(4) . . ?
O4 C8 C9 119.7(4) . . ?
C9 C8 Na1 175.0(3) . 2_666 ?
O1 C1 Tb1 60.3(2) . 2_666 ?
O1 C1 C2 120.0(4) . . ?
O2 C1 Tb1 59.9(2) . 2_666 ?
O2 C1 O1 119.3(4) . . ?
O2 C1 C2 120.6(4) . . ?
C2 C1 Tb1 168.3(3) . 2_666 ?
C8 C9 C11 105.9(4) . . ?
C10 C9 C8 111.0(4) . . ?
C10 C9 C11 110.2(4) . . ?
C10 C9 C12 110.7(4) . . ?
C12 C9 C8 109.6(4) . . ?
C12 C9 C11 109.3(4) . . ?
O7 C13 O6 119.6(4) . . ?
O7 C13 C14 119.0(4) . . ?
O6 C13 C14 121.3(5) . . ?
C1 C2 C4 105.9(4) . . ?
C3 C2 C1 111.4(4) . . ?
C3 C2 C4 109.3(4) . . ?
C3 C2 C5 111.4(5) . . ?
C5 C2 C1 110.3(3) . . ?
C5 C2 C4 108.4(4) . . ?
C18 C19 C22 109.6(4) . . ?
C20 C19 C18 106.7(4) . . ?
C20 C19 C22 109.0(4) . . ?
C21 C19 C18 111.2(4) . . ?
C21 C19 C20 109.7(5) . . ?
C21 C19 C22 110.5(4) . . ?
C28B O13B H 108.9 . . ?
O11 C23 C24 117.1(4) . . ?
O12 C23 O11 125.0(4) . . ?
O12 C23 C24 117.8(4) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C26 C24 C23 109.2(4) . . ?
C26 C24 C27 110.7(4) . . ?
C25 C24 C23 106.9(4) . . ?
C25 C24 C26 108.9(4) . . ?
C25 C24 C27 110.0(4) . . ?
C27 C24 C23 111.1(3) . . ?
C13 C14 C15B 106.0(4) . . ?
C13 C14 C17A 106.8(8) . . ?
C13 C14 C16A 110.4(11) . . ?
C17B C14 C13 112.7(4) . . ?
C17B C14 C15B 108.7(6) . . ?
C17B C14 C16B 116.2(7) . . ?
C16B C14 C13 105.5(5) . . ?
C16B C14 C15B 107.2(6) . . ?
C15A C14 C13 115.9(10) . . ?
C15A C14 C17A 109.4(12) . . ?
C15A C14 C16A 111.8(11) . . ?
C16A C14 C17A 101.3(11) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O9 C18 C19 116.8(4) . . ?
O8 C18 O9 125.3(4) . . ?
O8 C18 C19 117.9(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O3 C6 H6A 108.6 . . ?
O3 C6 H6B 108.6 . . ?
O3 C6 C7 114.8(5) . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 H6A 108.6 . . ?
C7 C6 H6B 108.6 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O13B C28B HA 108.4 . . ?
O13B C28B HB 108.4 . . ?
O13B C28B C29B 115.4(7) . . ?
HA C28B HB 107.5 . . ?
C29B C28B HA 108.4 . . ?
C29B C28B HB 108.4 . . ?
C28B C29B HC 109.5 . . ?
C28B C29B HD 109.5 . . ?
C28B C29B HE 109.5 . . ?
HC C29B HD 109.5 . . ?
HC C29B HE 109.5 . . ?
HD C29B HE 109.5 . . ?
HF C29B HG 109.5 . . ?
HF C29B HH 109.5 . . ?
HG C29B HH 109.5 . . ?
C28A C29B HF 109.5 . . ?
C28A C29B HG 109.5 . . ?
C28A C29B HH 109.5 . . ?
C14 C15B H15A 109.5 . . ?
C14 C15B H15B 109.5 . . ?
C14 C15B H15C 109.5 . . ?
H15A C15B H15B 109.5 . . ?
H15A C15B H15C 109.5 . . ?
H15B C15B H15C 109.5 . . ?
C14 C17B H17A 109.5 . . ?
C14 C17B H17B 109.5 . . ?
C14 C17B H17C 109.5 . . ?
H17A C17B H17B 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?
C14 C16B H16A 109.5 . . ?
C14 C16B H16B 109.5 . . ?
C14 C16B H16C 109.5 . . ?
H16A C16B H16B 109.5 . . ?
H16A C16B H16C 109.5 . . ?
H16B C16B H16C 109.5 . . ?
C28A O13A HI 112.6 . . ?
C29B C28A HJ 110.7 . . ?
C29B C28A HK 110.7 . . ?
O13A C28A C29B 105(3) . . ?
O13A C28A HJ 110.7 . . ?
O13A C28A HK 110.7 . . ?
HJ C28A HK 108.8 . . ?
C14 C15A H15D 109.5 . . ?
C14 C15A H15E 109.5 . . ?
C14 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14 C17A H17D 109.5 . . ?
C14 C17A H17E 109.5 . . ?
C14 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C14 C16A H16D 109.5 . . ?
C14 C16A H16E 109.5 . . ?
C14 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 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
Tb1 O1 2.465(3) 2_666 ?
Tb1 O10 2.342(3) . ?
Tb1 O5 2.265(3) . ?
Tb1 O7 2.426(3) . ?
Tb1 O8 2.335(3) . ?
Tb1 O12 2.317(3) 2_655 ?
Tb1 O2 2.457(3) 2_666 ?
Tb1 O6 2.455(3) . ?
Cu1 O9 1.948(3) . ?
Cu1 O11 1.948(3) . ?
Cu1 O10 1.970(3) . ?
Cu1 O10 1.982(2) 2_655 ?
Cu1 O7 2.432(4) 2_655 ?
Na1 O5 2.576(4) 2_666 ?
Na1 O2 2.240(4) . ?
Na1 O3 2.280(4) . ?
Na1 O4 2.381(3) 2_666 ?
Na1 O4 2.220(3) . ?
O1 C1 1.274(5) . ?
O9 C18 1.266(5) . ?
O11 C23 1.269(5) . ?
O10 H10 0.8701 . ?
O5 C8 1.274(5) . ?
O7 C13 1.256(6) . ?
O8 C18 1.259(5) . ?
O12 C23 1.259(5) . ?
O2 C1 1.264(5) . ?
O6 C13 1.269(5) . ?
O3 H3 0.8400 . ?
O3 C6 1.384(7) . ?
O4 C8 1.243(6) . ?
C8 C9 1.536(6) . ?
C1 C2 1.527(6) . ?
C9 C10 1.511(7) . ?
C9 C11 1.540(6) . ?
C9 C12 1.535(5) . ?
C13 C14 1.519(6) . ?
C2 C4 1.542(7) . ?
C2 C3 1.504(7) . ?
C2 C5 1.518(6) . ?
C19 C18 1.537(5) . ?
C19 C20 1.532(7) . ?
C19 C21 1.518(6) . ?
C19 C22 1.539(7) . ?
O13B H 0.8399 . ?
O13B C28B 1.368(8) . ?
C23 C24 1.530(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C24 1.528(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C24 C25 1.526(7) . ?
C24 C27 1.528(5) . ?
C14 C15B 1.591(8) . ?
C14 C17B 1.476(8) . ?
C14 C16B 1.515(8) . ?
C14 C15A 1.468(12) . ?
C14 C17A 1.593(12) . ?
C14 C16A 1.544(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.473(9) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C28B HA 0.9900 . ?
C28B HB 0.9900 . ?
C28B C29B 1.388(10) . ?
C29B HC 0.9800 . ?
C29B HD 0.9800 . ?
C29B HE 0.9800 . ?
C29B HF 0.9800 . ?
C29B HG 0.9800 . ?
C29B HH 0.9800 . ?
C29B C28A 1.68(5) . ?
C15B H15A 0.9800 . ?
C15B H15B 0.9800 . ?
C15B H15C 0.9800 . ?
C17B H17A 0.9800 . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?
C16B H16A 0.9800 . ?
C16B H16B 0.9800 . ?
C16B H16C 0.9800 . ?
O13A HI 0.8399 . ?
O13A C28A 1.343(19) . ?
C28A HJ 0.9900 . ?
C28A HK 0.9900 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 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
Tb1 O1 C1 O2 10.9(4) 2_666 . . . ?
Tb1 O1 C1 C2 -166.5(4) 2_666 . . . ?
Tb1 O5 C8 Na1 110.1(7) . . . 2_666 ?
Tb1 O5 C8 O4 114.8(8) . . . . ?
Tb1 O5 C8 C9 -66.8(9) . . . . ?
Tb1 O7 C13 O6 9.0(4) . . . . ?
Tb1 O7 C13 C14 -169.5(4) . . . . ?
Tb1 O8 C18 O9 -2.1(8) . . . . ?
Tb1 O8 C18 C19 179.4(3) . . . . ?
Tb1 O12 C23 O11 -9.5(8) 2_655 . . . ?
Tb1 O12 C23 C24 173.4(3) 2_655 . . . ?
Tb1 O2 C1 O1 -11.0(4) 2_666 . . . ?
Tb1 O2 C1 C2 166.5(4) 2_666 . . . ?
Tb1 O6 C13 O7 -8.8(4) . . . . ?
Tb1 O6 C13 C14 169.6(4) . . . . ?
Tb1 C1 C2 C4 -7.4(18) 2_666 . . . ?
Tb1 C1 C2 C3 111.3(16) 2_666 . . . ?
Tb1 C1 C2 C5 -124.5(15) 2_666 . . . ?
Cu1 O9 C18 O8 -4.2(7) . . . . ?
Cu1 O9 C18 C19 174.3(3) . . . . ?
Cu1 O11 C23 O12 2.5(7) . . . . ?
Cu1 O11 C23 C24 179.6(3) . . . . ?
Cu1 O7 C13 O6 109.7(5) 2_655 . . . ?
Cu1 O7 C13 C14 -68.7(7) 2_655 . . . ?
Na1 O5 C8 O4 4.7(5) 2_666 . . . ?
Na1 O5 C8 C9 -176.9(4) 2_666 . . . ?
Na1 O2 C1 Tb1 172.8(10) . . . 2_666 ?
Na1 O2 C1 O1 161.8(7) . . . . ?
Na1 O2 C1 C2 -20.7(12) . . . . ?
Na1 O3 C6 C7 -146.1(5) . . . . ?
Na1 O4 C8 Na1 -129.6(12) . . . 2_666 ?
Na1 O4 C8 O5 -5.1(5) 2_666 . . . ?
Na1 O4 C8 O5 -134.7(9) . . . . ?
Na1 O4 C8 C9 176.5(4) 2_666 . . . ?
Na1 O4 C8 C9 46.9(14) . . . . ?
O1 C1 C2 C4 80.9(5) . . . . ?
O1 C1 C2 C3 -160.4(4) . . . . ?
O1 C1 C2 C5 -36.1(6) . . . . ?
O11 C23 C24 C26 147.6(4) . . . . ?
O11 C23 C24 C25 -94.7(5) . . . . ?
O11 C23 C24 C27 25.2(6) . . . . ?
O5 C8 C9 C10 27.0(6) . . . . ?
O5 C8 C9 C11 -92.6(5) . . . . ?
O5 C8 C9 C12 149.6(4) . . . . ?
O7 C13 C14 C15B -41.5(7) . . . . ?
O7 C13 C14 C17B -160.2(6) . . . . ?
O7 C13 C14 C16B 72.0(7) . . . . ?
O7 C13 C14 C15A -67.8(15) . . . . ?
O7 C13 C14 C17A 170.0(10) . . . . ?
O7 C13 C14 C16A 60.6(10) . . . . ?
O12 C23 C24 C26 -35.1(6) . . . . ?
O12 C23 C24 C25 82.6(5) . . . . ?
O12 C23 C24 C27 -157.5(5) . . . . ?
O2 C1 C2 C4 -96.5(5) . . . . ?
O2 C1 C2 C3 22.2(6) . . . . ?
O2 C1 C2 C5 146.4(5) . . . . ?
O6 C13 C14 C15B 140.1(6) . . . . ?
O6 C13 C14 C17B 21.4(7) . . . . ?
O6 C13 C14 C16B -106.4(7) . . . . ?
O6 C13 C14 C15A 113.8(14) . . . . ?
O6 C13 C14 C17A -8.4(11) . . . . ?
O6 C13 C14 C16A -117.7(10) . . . . ?
O4 C8 C9 C10 -154.6(5) . . . . ?
O4 C8 C9 C11 85.9(5) . . . . ?
O4 C8 C9 C12 -32.0(6) . . . . ?
C20 C19 C18 O9 -94.3(5) . . . . ?
C20 C19 C18 O8 84.4(6) . . . . ?
C21 C19 C18 O9 25.4(6) . . . . ?
C21 C19 C18 O8 -156.0(5) . . . . ?
C22 C19 C18 O9 147.9(4) . . . . ?
C22 C19 C18 O8 -33.5(6) . . . . ?
