#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:07:06 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179913 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/08/7020876.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_7020876
loop_
_publ_author_name
'Liu, Jinying'
'Ma, Chengbing'
'Chen, Hui'
'Hu, Mingqiang'
'Wen, Huimin'
'Cui, Honghua'
'Song, Xiaowei'
'Chen, Changneng'
_publ_section_title
;
 Syntheses, structures and magnetic properties of a family of
 heterometallic [Mn(II)(2)Mn(III)(2)Ln(III)(2)] clusters.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2423
_journal_page_last               2430
_journal_paper_doi               10.1039/c2dt32269b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C62 H118 Mn4 N2 O28 Tb2'
_chemical_formula_sum            'C62 H118 Mn4 N2 O28 Tb2'
_chemical_formula_weight         1877.18
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
SHELXL-97

The four tert-butyl groups were each disordered into two positions
with occupancies of 77/23,64/36,69/31,59/41, respectively,
and the temperature factors of all atoms were restrained by using
the command DELU/SIMU/ISOR. The subsequent refinement gave good ellipsoid plot.

The bond lengths and bond angles of those four tert-butyl groups
were restrained by using DFIX.

All the hydrogens were added geometrically. The singly-deprotonated
triethanolamine ligands (H2tea C) were confirmed by the charge
consideration and bond-valence-sum (BVS) calculations, but no
difference fourier peak was found to be suitable for the definition
of the proton of H2tea- anions, and these four hydrogens were
calculated in the reported formula.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 112.897(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.5022(11)
_cell_length_b                   11.4368(4)
_cell_length_c                   22.0478(16)
_cell_measurement_reflns_used    3100
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4895
_cell_measurement_theta_min      2.6114
_cell_volume                     4065.5(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            30542
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    2.392
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Corp., 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.571
_refine_diff_density_min         -1.239
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         9187
_refine_ls_number_restraints     517
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+4.1310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                7918
_reflns_number_total             9187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32269b.txt
_cod_data_source_block           compound6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7020876
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.67077(19) 0.1774(3) -0.01274(16) 0.0432(8) Uani 1 1 d . . .
Tb1 Tb 0.779448(10) 0.017420(16) 0.056812(8) 0.03385(8) Uani 1 1 d . . .
Mn1 Mn 0.90271(3) 0.03543(4) -0.03287(2) 0.02854(12) Uani 1 1 d . . .
Mn2 Mn 0.98844(4) 0.02299(5) -0.13169(3) 0.03820(14) Uani 1 1 d . . .
O1 O 0.83164(15) 0.1356(2) -0.00973(12) 0.0345(5) Uani 1 1 d . . .
O2 O 0.65880(19) 0.0361(3) 0.08408(17) 0.0537(8) Uani 1 1 d . . .
O3 O 0.69723(18) -0.0381(3) -0.05964(14) 0.0469(7) Uani 1 1 d . . .
O4 O 0.81346(18) 0.1845(3) 0.12556(15) 0.0582(8) Uani 1 1 d . . .
O5 O 0.9328(2) 0.1152(3) 0.13505(16) 0.0587(8) Uani 1 1 d . . .
O6 O 0.72022(19) -0.1699(3) 0.04964(17) 0.0570(8) Uani 1 1 d . . .
O7 O 0.6055(2) -0.1711(3) 0.0690(2) 0.0815(12) Uani 1 1 d . . .
O8 O 0.79912(16) -0.0251(2) -0.12484(13) 0.0418(6) Uani 1 1 d . . .
O9 O 0.86697(18) -0.0339(3) -0.19180(14) 0.0526(8) Uani 1 1 d . . .
O10 O 1.0255(2) 0.1366(3) -0.18762(17) 0.0666(10) Uani 1 1 d . . .
O11 O 1.1552(2) 0.0761(3) -0.15678(16) 0.0650(9) Uani 1 1 d . . .
O12 O 0.88388(14) -0.0717(2) 0.02788(12) 0.0329(5) Uani 1 1 d . . .
O13 O 0.97595(13) -0.0765(2) -0.05019(11) 0.0304(5) Uani 1 1 d . . .
O14 O 1.06328(15) -0.1441(2) 0.08296(12) 0.0356(5) Uani 1 1 d . . .
C1 C 0.7213(3) 0.2709(4) -0.0243(2) 0.0522(11) Uani 1 1 d . . .
H1A H 0.7522 0.3107 0.0168 0.063 Uiso 1 1 calc R . .
H1B H 0.6852 0.3276 -0.0548 0.063 Uiso 1 1 calc R . .
C2 C 0.7815(3) 0.2219(4) -0.0525(2) 0.0484(10) Uani 1 1 d . . .
H2A H 0.7509 0.1882 -0.0955 0.058 Uiso 1 1 calc R . .
H2B H 0.8161 0.2844 -0.0575 0.058 Uiso 1 1 calc R . .
C3 C 0.5956(3) 0.1214(4) 0.0558(2) 0.0521(11) Uani 1 1 d . . .
H3A H 0.5758 0.1491 0.0887 0.062 Uiso 1 1 calc R . .
H3B H 0.5492 0.0869 0.0199 0.062 Uiso 1 1 calc R . .
C4 C 0.6302(3) 0.2211(4) 0.0309(2) 0.0532(11) Uani 1 1 d . . .
H4A H 0.5860 0.2748 0.0066 0.064 Uiso 1 1 calc R . .
H4B H 0.6704 0.2631 0.0677 0.064 Uiso 1 1 calc R . .
C5 C 0.6094(3) 0.1310(5) -0.0756(2) 0.0592(12) Uani 1 1 d . . .
H5A H 0.6195 0.1655 -0.1120 0.071 Uiso 1 1 calc R . .
H5B H 0.5541 0.1536 -0.0799 0.071 Uiso 1 1 calc R . .
C6 C 0.6136(3) -0.0002(4) -0.0796(2) 0.0535(12) Uani 1 1 d . . .
H6A H 0.5891 -0.0355 -0.0514 0.064 Uiso 1 1 calc R . .
H6B H 0.5820 -0.0255 -0.1244 0.064 Uiso 1 1 calc R . .
C7 C 0.8911(3) 0.1861(4) 0.1525(2) 0.0456(9) Uani 1 1 d . A .
C8 C 0.9326(3) 0.2776(5) 0.2043(3) 0.0850(16) Uani 1 1 d DU . .
C9 C 1.0222(4) 0.2444(9) 0.2434(5) 0.107(3) Uani 0.703(8) 1 d PDU A 1
H9A H 1.0243 0.1737 0.2674 0.160 Uiso 0.703(8) 1 calc PR A 1
H9B H 1.0494 0.3062 0.2736 0.160 Uiso 0.703(8) 1 calc PR A 1
H9C H 1.0498 0.2324 0.2138 0.160 Uiso 0.703(8) 1 calc PR A 1
C10 C 0.8853(6) 0.3056(10) 0.2452(5) 0.108(3) Uani 0.703(8) 1 d PDU A 1
H10A H 0.8866 0.2398 0.2726 0.163 Uiso 0.703(8) 1 calc PR A 1
H10B H 0.8288 0.3229 0.2171 0.163 Uiso 0.703(8) 1 calc PR A 1
H10C H 0.9096 0.3722 0.2723 0.163 Uiso 0.703(8) 1 calc PR A 1
C11 C 0.9349(6) 0.3901(7) 0.1631(4) 0.108(3) Uani 0.703(8) 1 d PDU A 1
H11A H 0.8793 0.4161 0.1382 0.162 Uiso 0.703(8) 1 calc PR A 1
H11B H 0.9616 0.3713 0.1337 0.162 Uiso 0.703(8) 1 calc PR A 1
H11C H 0.9653 0.4511 0.1926 0.162 Uiso 0.703(8) 1 calc PR A 1
C9' C 0.9292(13) 0.2120(17) 0.2656(7) 0.104(4) Uani 0.297(8) 1 d PDU A 2
H9'A H 0.8869 0.1529 0.2511 0.156 Uiso 0.297(8) 1 calc PR A 2
H9'B H 0.9167 0.2667 0.2934 0.156 Uiso 0.297(8) 1 calc PR A 2
H9'C H 0.9819 0.1760 0.2898 0.156 Uiso 0.297(8) 1 calc PR A 2
C10' C 0.8755(11) 0.3838(14) 0.1936(11) 0.110(4) Uani 0.297(8) 1 d PDU A 2
H10D H 0.8417 0.3744 0.2187 0.165 Uiso 0.297(8) 1 calc PR A 2
H10E H 0.8405 0.3901 0.1477 0.165 Uiso 0.297(8) 1 calc PR A 2
H10F H 0.9084 0.4533 0.2076 0.165 Uiso 0.297(8) 1 calc PR A 2
C11' C 1.0204(7) 0.313(2) 0.2194(11) 0.103(3) Uani 0.297(8) 1 d PDU A 2
H11D H 1.0571 0.2513 0.2423 0.155 Uiso 0.297(8) 1 calc PR A 2
H11E H 1.0332 0.3822 0.2465 0.155 Uiso 0.297(8) 1 calc PR A 2
H11F H 1.0271 0.3299 0.1791 0.155 Uiso 0.297(8) 1 calc PR A 2
C12 C 0.6600(3) -0.2212(4) 0.0555(2) 0.0555(11) Uani 1 1 d . B .
C13 C 0.6527(3) -0.3535(4) 0.0429(3) 0.0753(13) Uani 1 1 d DU . .
C14 C 0.7344(5) -0.4108(9) 0.0533(6) 0.093(3) Uani 0.639(8) 1 d PDU B 1
H14B H 0.7261 -0.4932 0.0451 0.140 Uiso 0.639(8) 1 calc PR B 1
H14C H 0.7726 -0.3983 0.0979 0.140 Uiso 0.639(8) 1 calc PR B 1
H14D H 0.7565 -0.3774 0.0236 0.140 Uiso 0.639(8) 1 calc PR B 1
C15 C 0.5924(6) -0.3660(9) -0.0286(4) 0.099(3) Uani 0.639(8) 1 d PDU B 1
H15A H 0.5846 -0.4473 -0.0400 0.149 Uiso 0.639(8) 1 calc PR B 1
H15B H 0.6146 -0.3269 -0.0567 0.149 Uiso 0.639(8) 1 calc PR B 1
H15C H 0.5401 -0.3315 -0.0340 0.149 Uiso 0.639(8) 1 calc PR B 1
C16 C 0.6136(7) -0.4085(10) 0.0874(5) 0.098(3) Uani 0.639(8) 1 d PDU B 1
H16A H 0.6088 -0.4915 0.0802 0.147 Uiso 0.639(8) 1 calc PR B 1
H16B H 0.5596 -0.3756 0.0771 0.147 Uiso 0.639(8) 1 calc PR B 1
H16C H 0.6480 -0.3929 0.1326 0.147 Uiso 0.639(8) 1 calc PR B 1
C14' C 0.7279(8) -0.4089(16) 0.0980(7) 0.095(4) Uani 0.361(8) 1 d PDU B 2
H14E H 0.7260 -0.4923 0.0925 0.142 Uiso 0.361(8) 1 calc PR B 2
H14F H 0.7264 -0.3900 0.1400 0.142 Uiso 0.361(8) 1 calc PR B 2
H14G H 0.7781 -0.3791 0.0960 0.142 Uiso 0.361(8) 1 calc PR B 2
C15' C 0.6622(12) -0.3740(17) -0.0228(6) 0.100(3) Uani 0.361(8) 1 d PDU B 2
H15D H 0.6581 -0.4562 -0.0326 0.149 Uiso 0.361(8) 1 calc PR B 2
H15E H 0.7154 -0.3458 -0.0195 0.149 Uiso 0.361(8) 1 calc PR B 2
H15F H 0.6192 -0.3330 -0.0574 0.149 Uiso 0.361(8) 1 calc PR B 2
C16' C 0.5733(7) -0.4075(16) 0.0410(10) 0.096(4) Uani 0.361(8) 1 d PDU B 2
H16D H 0.5739 -0.4900 0.0332 0.144 Uiso 0.361(8) 1 calc PR B 2
H16E H 0.5270 -0.3724 0.0062 0.144 Uiso 0.361(8) 1 calc PR B 2
H16F H 0.5683 -0.3945 0.0823 0.144 Uiso 0.361(8) 1 calc PR B 2
C17 C 0.8037(2) -0.0509(4) -0.17932(19) 0.0443(9) Uani 1 1 d . C .
C18 C 0.7281(3) -0.1078(5) -0.2328(2) 0.0675(13) Uani 1 1 d DU . .
C19 C 0.6549(5) -0.0263(7) -0.2487(4) 0.075(2) Uani 0.678(7) 1 d PDU C 1
H19A H 0.6336 -0.0315 -0.2147 0.113 Uiso 0.678(7) 1 calc PR C 1
H19B H 0.6123 -0.0481 -0.2901 0.113 Uiso 0.678(7) 1 calc PR C 1
H19C H 0.6722 0.0525 -0.2513 0.113 Uiso 0.678(7) 1 calc PR C 1
C20 C 0.7096(6) -0.2196(7) -0.2001(4) 0.099(3) Uani 0.678(7) 1 d PDU C 1
H20A H 0.7291 -0.2082 -0.1533 0.148 Uiso 0.678(7) 1 calc PR C 1
H20B H 0.7374 -0.2856 -0.2091 0.148 Uiso 0.678(7) 1 calc PR C 1
H20C H 0.6509 -0.2338 -0.2176 0.148 Uiso 0.678(7) 1 calc PR C 1
C21 C 0.7446(5) -0.1418(10) -0.2917(4) 0.096(2) Uani 0.678(7) 1 d PDU C 1
H21A H 0.7646 -0.2208 -0.2867 0.143 Uiso 0.678(7) 1 calc PR C 1
H21B H 0.7855 -0.0904 -0.2960 0.143 Uiso 0.678(7) 1 calc PR C 1
H21C H 0.6942 -0.1362 -0.3303 0.143 Uiso 0.678(7) 1 calc PR C 1
C19' C 0.6476(7) -0.0985(17) -0.2243(9) 0.082(3) Uani 0.322(7) 1 d PDU C 2
H19D H 0.6531 -0.1336 -0.1833 0.123 Uiso 0.322(7) 1 calc PR C 2
H19E H 0.6050 -0.1383 -0.2599 0.123 Uiso 0.322(7) 1 calc PR C 2
H19F H 0.6329 -0.0176 -0.2244 0.123 Uiso 0.322(7) 1 calc PR C 2
C20' C 0.7483(10) -0.2338(9) -0.2437(9) 0.092(4) Uani 0.322(7) 1 d PDU C 2
H20D H 0.7542 -0.2797 -0.2057 0.137 Uiso 0.322(7) 1 calc PR C 2
H20E H 0.7992 -0.2358 -0.2505 0.137 Uiso 0.322(7) 1 calc PR C 2
H20F H 0.7043 -0.2651 -0.2816 0.137 Uiso 0.322(7) 1 calc PR C 2
C21' C 0.7180(11) -0.0421(15) -0.2990(6) 0.091(4) Uani 0.322(7) 1 d PDU C 2
H21D H 0.7434 0.0336 -0.2887 0.136 Uiso 0.322(7) 1 calc PR C 2
H21E H 0.6601 -0.0334 -0.3261 0.136 Uiso 0.322(7) 1 calc PR C 2
H21F H 0.7443 -0.0869 -0.3223 0.136 Uiso 0.322(7) 1 calc PR C 2
C23 C 1.0975(3) 0.1895(5) -0.2549(2) 0.0769(13) Uani 1 1 d DU . .
C22 C 1.0927(3) 0.1291(4) -0.1952(2) 0.0532(10) Uani 1 1 d U D .
C24 C 1.0745(7) 0.3159(7) -0.2548(6) 0.097(3) Uani 0.586(7) 1 d PDU D 1
H24A H 1.1154 0.3546 -0.2177 0.146 Uiso 0.586(7) 1 calc PR D 1
H24B H 1.0213 0.3216 -0.2519 0.146 Uiso 0.586(7) 1 calc PR D 1
H24C H 1.0720 0.3523 -0.2948 0.146 Uiso 0.586(7) 1 calc PR D 1
C25 C 1.1795(5) 0.1701(11) -0.2600(5) 0.095(2) Uani 0.586(7) 1 d PDU D 1
H25A H 1.2227 0.2055 -0.2229 0.143 Uiso 0.586(7) 1 calc PR D 1
H25B H 1.1786 0.2048 -0.2999 0.143 Uiso 0.586(7) 1 calc PR D 1
H25C H 1.1897 0.0877 -0.2604 0.143 Uiso 0.586(7) 1 calc PR D 1
C26 C 1.0289(6) 0.1301(10) -0.3161(4) 0.102(3) Uani 0.586(7) 1 d PDU D 1
H26A H 0.9900 0.0902 -0.3024 0.152 Uiso 0.586(7) 1 calc PR D 1
H26B H 1.0543 0.0749 -0.3353 0.152 Uiso 0.586(7) 1 calc PR D 1
H26C H 1.0004 0.1887 -0.3481 0.152 Uiso 0.586(7) 1 calc PR D 1
C24' C 1.1766(7) 0.2681(13) -0.2299(7) 0.101(3) Uani 0.414(7) 1 d PDU D 2
H24D H 1.1946 0.2795 -0.1833 0.152 Uiso 0.414(7) 1 calc PR D 2
H24E H 1.1639 0.3425 -0.2518 0.152 Uiso 0.414(7) 1 calc PR D 2
H24F H 1.2198 0.2307 -0.2393 0.152 Uiso 0.414(7) 1 calc PR D 2
C25' C 1.1080(10) 0.0965(11) -0.2990(7) 0.101(3) Uani 0.414(7) 1 d PDU D 2
H25D H 1.1655 0.0753 -0.2841 0.151 Uiso 0.414(7) 1 calc PR D 2
H25E H 1.0894 0.1257 -0.3433 0.151 Uiso 0.414(7) 1 calc PR D 2
H25F H 1.0760 0.0290 -0.2979 0.151 Uiso 0.414(7) 1 calc PR D 2
C26' C 1.0238(7) 0.2681(12) -0.2903(7) 0.087(3) Uani 0.414(7) 1 d PDU D 2
H26D H 1.0319 0.3422 -0.2682 0.131 Uiso 0.414(7) 1 calc PR D 2
H26E H 0.9742 0.2321 -0.2902 0.131 Uiso 0.414(7) 1 calc PR D 2
H26F H 1.0184 0.2796 -0.3349 0.131 Uiso 0.414(7) 1 calc PR D 2
C27 C 0.9180(3) -0.3814(4) -0.0176(3) 0.0548(11) Uani 1 1 d . . .
H27A H 0.9096 -0.4187 0.0183 0.082 Uiso 1 1 calc R . .
H27B H 0.9608 -0.4216 -0.0263 0.082 Uiso 1 1 calc R . .
H27C H 0.8674 -0.3836 -0.0562 0.082 Uiso 1 1 calc R . .
C28 C 0.9440(2) -0.2534(3) 0.00057(19) 0.0382(8) Uani 1 1 d . . .
C29 C 0.8738(2) -0.1947(3) 0.0136(2) 0.0395(8) Uani 1 1 d . . .
H29A H 0.8227 -0.2060 -0.0247 0.047 Uiso 1 1 calc R . .
H29B H 0.8675 -0.2340 0.0504 0.047 Uiso 1 1 calc R . .
C30 C 0.9567(2) -0.1985(3) -0.05786(19) 0.0396(8) Uani 1 1 d . . .
H30A H 1.0013 -0.2394 -0.0646 0.047 Uiso 1 1 calc R . .
H30B H 0.9066 -0.2096 -0.0971 0.047 Uiso 1 1 calc R . .
C31 C 1.0256(2) -0.2541(3) 0.0618(2) 0.0411(8) Uani 1 1 d . . .
H31A H 1.0151 -0.2894 0.0978 0.049 Uiso 1 1 calc R . .
H31B H 1.0649 -0.3038 0.0528 0.049 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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
C1 N1 C5 111.3(4) . .
C1 N1 C4 109.8(3) . .
C5 N1 C4 111.8(3) . .
C1 N1 Tb1 104.9(2) . .
C5 N1 Tb1 112.9(3) . .
C4 N1 Tb1 105.8(2) . .
O11 Tb1 O6 71.67(13) 3_755 .
O11 Tb1 O4 81.67(13) 3_755 .
O6 Tb1 O4 140.43(12) . .
O11 Tb1 O12 84.87(11) 3_755 .
O6 Tb1 O12 87.50(10) . .
O4 Tb1 O12 119.23(9) . .
O11 Tb1 O1 132.25(10) 3_755 .
O6 Tb1 O1 136.59(10) . .
O4 Tb1 O1 82.94(10) . .
O12 Tb1 O1 64.38(8) . .
O11 Tb1 O2 87.72(12) 3_755 .
O6 Tb1 O2 72.16(11) . .
O4 Tb1 O2 78.22(11) . .
O12 Tb1 O2 159.63(10) . .
O1 Tb1 O2 132.30(9) . .
O11 Tb1 O3 137.62(13) 3_755 .
O6 Tb1 O3 68.69(11) . .
O4 Tb1 O3 140.10(11) . .
O12 Tb1 O3 79.10(9) . .
O1 Tb1 O3 73.74(10) . .
O2 Tb1 O3 93.94(11) . .
O11 Tb1 N1 147.88(12) 3_755 .
O6 Tb1 N1 112.94(11) . .
O4 Tb1 N1 76.04(11) . .
O12 Tb1 N1 126.24(9) . .
O1 Tb1 N1 67.64(9) . .
O2 Tb1 N1 65.43(11) . .
O3 Tb1 N1 65.34(10) . .
O11 Tb1 O5 66.23(11) 3_755 .
O6 Tb1 O5 134.08(11) . .
O4 Tb1 O5 48.74(9) . .
O12 Tb1 O5 71.62(8) . .
O1 Tb1 O5 69.67(9) . .
O2 Tb1 O5 122.16(10) . .
O3 Tb1 O5 140.27(10) . .
N1 Tb1 O5 112.38(10) . .
O11 Tb1 C7 71.20(13) 3_755 .
O6 Tb1 C7 142.18(12) . .
O4 Tb1 C7 24.04(11) . .
O12 Tb1 C7 96.12(10) . .
O1 Tb1 C7 76.58(10) . .
O2 Tb1 C7 99.40(11) . .
O3 Tb1 C7 148.98(12) . .
N1 Tb1 C7 95.08(12) . .
O5 Tb1 C7 24.79(10) . .
O11 Tb1 Mn1 112.67(9) 3_755 .
O6 Tb1 Mn1 111.84(8) . .
O4 Tb1 Mn1 105.13(8) . .
O12 Tb1 Mn1 32.68(6) . .
O1 Tb1 Mn1 32.04(6) . .
O2 Tb1 Mn1 159.56(8) . .
O3 Tb1 Mn1 70.35(7) . .
N1 Tb1 Mn1 95.45(7) . .
O5 Tb1 Mn1 70.48(6) . .
C7 Tb1 Mn1 89.01(8) . .
O1 Mn1 O14 98.46(11) . 3_755
O1 Mn1 O12 83.71(10) . .
O14 Mn1 O12 171.74(10) 3_755 .
O1 Mn1 O13 174.88(11) . .
O14 Mn1 O13 86.40(10) 3_755 .
O12 Mn1 O13 91.25(10) . .
O1 Mn1 O8 92.62(10) . .
O14 Mn1 O8 90.13(11) 3_755 .
O12 Mn1 O8 97.75(11) . .
O13 Mn1 O8 88.97(10) . .
O1 Mn1 O13 99.49(10) . 3_755
O14 Mn1 O13 85.80(10) 3_755 3_755
O12 Mn1 O13 85.98(9) . 3_755
O13 Mn1 O13 79.17(10) . 3_755
O8 Mn1 O13 167.67(10) . 3_755
O1 Mn1 Mn2 139.85(8) . .
O14 Mn1 Mn2 43.52(8) 3_755 .
O12 Mn1 Mn2 135.91(7) . .
O13 Mn1 Mn2 45.27(7) . .
O8 Mn1 Mn2 77.98(8) . .
O13 Mn1 Mn2 91.14(6) 3_755 .
O1 Mn1 Tb1 42.48(8) . .
O14 Mn1 Tb1 140.94(8) 3_755 .
O12 Mn1 Tb1 41.73(7) . .
O13 Mn1 Tb1 132.63(7) . .
O8 Mn1 Tb1 91.95(8) . .
O13 Mn1 Tb1 98.55(6) 3_755 .
Mn2 Mn1 Tb1 169.47(2) . .
O10 Mn2 O5 95.13(14) . 3_755
O10 Mn2 O9 106.92(14) . .
O5 Mn2 O9 104.88(13) 3_755 .
O10 Mn2 O14 100.58(13) . 3_755
O5 Mn2 O14 154.46(11) 3_755 3_755
O9 Mn2 O14 89.72(11) . 3_755
O10 Mn2 O13 164.80(13) . .
O5 Mn2 O13 85.17(11) 3_755 .
O9 Mn2 O13 87.60(11) . .
O14 Mn2 O13 74.44(9) 3_755 .
O10 Mn2 Mn1 138.07(11) . .
O5 Mn2 Mn1 124.05(9) 3_755 .
O9 Mn2 Mn1 79.12(8) . .
O14 Mn2 Mn1 37.48(7) 3_755 .
O13 Mn2 Mn1 38.88(6) . .
C2 O1 Mn1 123.0(2) . .
C2 O1 Tb1 120.9(2) . .
Mn1 O1 Tb1 105.47(10) . .
C3 O2 Tb1 123.8(3) . .
C6 O3 Tb1 110.7(2) . .
C7 O4 Tb1 105.7(3) . .
C7 O5 Mn2 164.3(3) . 3_755
C7 O5 Tb1 85.0(3) . .
Mn2 O5 Tb1 99.29(12) 3_755 .
C12 O6 Tb1 141.4(3) . .
C17 O8 Mn1 127.0(3) . .
C17 O9 Mn2 131.7(3) . .
C22 O10 Mn2 124.5(3) . .
C22 O11 Tb1 148.1(3) . 3_755
C29 O12 Mn1 120.5(2) . .
C29 O12 Tb1 115.8(2) . .
Mn1 O12 Tb1 105.59(10) . .
C30 O13 Mn1 121.4(2) . .
C30 O13 Mn2 120.0(2) . .
Mn1 O13 Mn2 95.85(10) . .
C30 O13 Mn1 113.8(2) . 3_755
Mn1 O13 Mn1 100.83(10) . 3_755
Mn2 O13 Mn1 101.18(10) . 3_755
C31 O14 Mn1 126.9(2) . 3_755
C31 O14 Mn2 120.3(2) . 3_755
Mn1 O14 Mn2 98.99(11) 3_755 3_755
N1 C1 C2 111.2(3) . .
N1 C1 H1A 109.4 . .
C2 C1 H1A 109.4 . .
N1 C1 H1B 109.4 . .
C2 C1 H1B 109.4 . .
H1A C1 H1B 108.0 . .
O1 C2 C1 109.5(3) . .
O1 C2 H2A 109.8 . .
C1 C2 H2A 109.8 . .
O1 C2 H2B 109.8 . .
C1 C2 H2B 109.8 . .
H2A C2 H2B 108.2 . .
O2 C3 C4 109.0(3) . .
O2 C3 H3A 109.9 . .
C4 C3 H3A 109.9 . .
O2 C3 H3B 109.9 . .
C4 C3 H3B 109.9 . .
H3A C3 H3B 108.3 . .
N1 C4 C3 110.2(4) . .
N1 C4 H4A 109.6 . .
C3 C4 H4A 109.6 . .
N1 C4 H4B 109.6 . .
C3 C4 H4B 109.6 . .
H4A C4 H4B 108.1 . .
N1 C5 C6 112.1(4) . .
N1 C5 H5A 109.2 . .
C6 C5 H5A 109.2 . .
N1 C5 H5B 109.2 . .
C6 C5 H5B 109.2 . .
H5A C5 H5B 107.9 . .
O3 C6 C5 110.7(4) . .
O3 C6 H6A 109.5 . .
C5 C6 H6A 109.5 . .
O3 C6 H6B 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 108.1 . .
O5 C7 O4 120.1(4) . .
O5 C7 C8 121.1(4) . .
O4 C7 C8 118.7(4) . .
O5 C7 Tb1 70.2(2) . .
O4 C7 Tb1 50.3(2) . .
C8 C7 Tb1 168.2(3) . .
C10 C8 C11' 125.2(10) . .
C10 C8 C7 113.2(5) . .
C11' C8 C7 120.5(10) . .
C10 C8 C10' 55.6(8) . .
C11' C8 C10' 111.7(8) . .
C7 C8 C10' 109.9(9) . .
C10 C8 C9' 50.2(8) . .
C11' C8 C9' 108.6(8) . .
C7 C8 C9' 98.7(9) . .
C10' C8 C9' 105.8(7) . .
C10 C8 C9 114.2(6) . .
C11' C8 C9 36.5(8) . .
C7 C8 C9 110.0(5) . .
C10' C8 C9 139.1(9) . .
C9' C8 C9 76.6(8) . .
C10 C8 C11 108.6(6) . .
C11' C8 C11 69.6(9) . .
C7 C8 C11 103.9(5) . .
C10' C8 C11 55.2(9) . .
C9' C8 C11 154.4(9) . .
C9 C8 C11 106.1(5) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C8 C11 H11A 109.5 . .
C8 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C8 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C8 C9' H9'A 109.5 . .
C8 C9' H9'B 109.5 . .
H9'A C9' H9'B 109.5 . .
C8 C9' H9'C 109.5 . .
H9'A C9' H9'C 109.5 . .
H9'B C9' H9'C 109.5 . .
C8 C10' H10D 109.5 . .
C8 C10' H10E 109.5 . .
H10D C10' H10E 109.5 . .
C8 C10' H10F 109.5 . .
H10D C10' H10F 109.5 . .
H10E C10' H10F 109.5 . .
C8 C11' H11D 109.5 . .
C8 C11' H11E 109.5 . .
H11D C11' H11E 109.5 . .
C8 C11' H11F 109.5 . .
H11D C11' H11F 109.5 . .
H11E C11' H11F 109.5 . .
O7 C12 O6 124.2(5) . .
O7 C12 C13 118.7(4) . .
O6 C12 C13 117.1(4) . .
C16' C13 C14 129.5(9) . .
C16' C13 C15 70.9(7) . .
C14 C13 C15 110.6(6) . .
C16' C13 C15' 110.4(7) . .
C14 C13 C15' 68.5(7) . .
C15 C13 C15' 45.4(7) . .
C16' C13 C16 38.1(7) . .
C14 C13 C16 110.9(6) . .
C15 C13 C16 108.7(5) . .
C15' C13 C16 141.1(9) . .
C16' C13 C14' 110.4(7) . .
C14 C13 C14' 39.8(7) . .
C15 C13 C14' 144.5(9) . .
C15' C13 C14' 108.0(7) . .
C16 C13 C14' 77.4(7) . .
C16' C13 C12 114.8(8) . .
C14 C13 C12 113.2(5) . .
C15 C13 C12 104.8(6) . .
C15' C13 C12 106.9(8) . .
C16 C13 C12 108.3(6) . .
C14' C13 C12 106.1(8) . .
C13 C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C14 H14D 109.5 . .
H14B C14 H14D 109.5 . .
H14C C14 H14D 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C13 C14' H14E 109.5 . .
C13 C14' H14F 109.5 . .
H14E C14' H14F 109.5 . .
C13 C14' H14G 109.5 . .
H14E C14' H14G 109.5 . .
H14F C14' H14G 109.5 . .
C13 C15' H15D 109.5 . .
C13 C15' H15E 109.5 . .
H15D C15' H15E 109.5 . .
C13 C15' H15F 109.5 . .
H15D C15' H15F 109.5 . .
H15E C15' H15F 109.5 . .
C13 C16' H16D 109.5 . .
C13 C16' H16E 109.5 . .
H16D C16' H16E 109.5 . .
C13 C16' H16F 109.5 . .
H16D C16' H16F 109.5 . .
H16E C16' H16F 109.5 . .
O9 C17 O8 123.8(4) . .
O9 C17 C18 117.9(4) . .
O8 C17 C18 118.3(4) . .
C21 C18 C19' 129.8(8) . .
C21 C18 C19 113.3(5) . .
C19' C18 C19 39.6(7) . .
C21 C18 C20' 58.7(7) . .
C19' C18 C20' 112.0(7) . .
C19 C18 C20' 140.8(7) . .
C21 C18 C17 112.4(5) . .
C19' C18 C17 116.5(7) . .
C19 C18 C17 108.4(5) . .
C20' C18 C17 109.8(7) . .
C21 C18 C20 109.6(5) . .
C19' C18 C20 68.0(8) . .
C19 C18 C20 107.6(5) . .
C20' C18 C20 53.3(7) . .
C17 C18 C20 105.3(5) . .
C21 C18 C21' 46.5(7) . .
C19' C18 C21' 107.9(7) . .
C19 C18 C21' 73.4(8) . .
C20' C18 C21' 104.6(7) . .
C17 C18 C21' 105.1(7) . .
C20 C18 C21' 147.4(7) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C18 C21 H21A 109.5 . .
C18 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C18 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C18 C19' H19D 109.5 . .
C18 C19' H19E 109.5 . .
H19D C19' H19E 109.5 . .
C18 C19' H19F 109.5 . .
H19D C19' H19F 109.5 . .
H19E C19' H19F 109.5 . .
C18 C20' H20D 109.5 . .
C18 C20' H20E 109.5 . .
H20D C20' H20E 109.5 . .
C18 C20' H20F 109.5 . .
H20D C20' H20F 109.5 . .
H20E C20' H20F 109.5 . .
C18 C21' H21D 109.5 . .
C18 C21' H21E 109.5 . .
H21D C21' H21E 109.5 . .
C18 C21' H21F 109.5 . .
H21D C21' H21F 109.5 . .
H21E C21' H21F 109.5 . .
C25 C23 C25' 58.9(7) . .
C25 C23 C24 114.1(6) . .
C25' C23 C24 141.6(8) . .
C25 C23 C22 112.0(5) . .
C25' C23 C22 107.5(7) . .
C24 C23 C22 109.5(6) . .
C25 C23 C26' 134.2(7) . .
C25' C23 C26' 112.4(7) . .
C24 C23 C26' 41.8(6) . .
C22 C23 C26' 113.2(6) . .
C25 C23 C24' 50.8(7) . .
C25' C23 C24' 108.7(7) . .
C24 C23 C24' 69.3(7) . .
C22 C23 C24' 107.3(7) . .
C26' C23 C24' 107.5(7) . .
C25 C23 C26 107.8(6) . .
C25' C23 C26 51.8(7) . .
C24 C23 C26 107.6(6) . .
C22 C23 C26 105.5(5) . .
C26' C23 C26 66.5(7) . .
C24' C23 C26 146.0(8) . .
O11 C22 O10 124.1(4) . .
O11 C22 C23 118.8(4) . .
O10 C22 C23 117.1(4) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C23 C24' H24D 109.5 . .
C23 C24' H24E 109.5 . .
H24D C24' H24E 109.5 . .
C23 C24' H24F 109.5 . .
H24D C24' H24F 109.5 . .
H24E C24' H24F 109.5 . .
C23 C25' H25D 109.5 . .
C23 C25' H25E 109.5 . .
H25D C25' H25E 109.5 . .
C23 C25' H25F 109.5 . .
H25D C25' H25F 109.5 . .
H25E C25' H25F 109.5 . .
C23 C26' H26D 109.5 . .
C23 C26' H26E 109.5 . .
H26D C26' H26E 109.5 . .
C23 C26' H26F 109.5 . .
H26D C26' H26F 109.5 . .
H26E C26' H26F 109.5 . .
C28 C27 H27A 109.5 . .
C28 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C28 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C29 C28 C31 112.3(3) . .
C29 C28 C30 111.8(3) . .
C31 C28 C30 110.7(3) . .
C29 C28 C27 106.8(3) . .
C31 C28 C27 107.7(3) . .
C30 C28 C27 107.3(3) . .
O12 C29 C28 115.7(3) . .
O12 C29 H29A 108.4 . .
C28 C29 H29A 108.4 . .
O12 C29 H29B 108.4 . .
C28 C29 H29B 108.4 . .
H29A C29 H29B 107.4 . .
O13 C30 C28 114.0(3) . .
O13 C30 H30A 108.8 . .
C28 C30 H30A 108.8 . .
O13 C30 H30B 108.8 . .
C28 C30 H30B 108.8 . .
H30A C30 H30B 107.7 . .
O14 C31 C28 116.1(3) . .
O14 C31 H31A 108.3 . .
C28 C31 H31A 108.3 . .
O14 C31 H31B 108.3 . .
C28 C31 H31B 108.3 . .
H31A C31 H31B 107.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.472(6) .
N1 C5 1.482(5) .
N1 C4 1.487(5) .
N1 Tb1 2.654(3) .
Tb1 O11 2.313(3) 3_755
Tb1 O6 2.359(3) .
Tb1 O4 2.367(3) .
Tb1 O12 2.386(2) .
Tb1 O1 2.420(3) .
Tb1 O2 2.420(3) .
Tb1 O3 2.488(3) .
Tb1 O5 2.798(4) .
Tb1 C7 2.963(4) .
Tb1 Mn1 3.4533(6) .
Mn1 O1 1.901(2) .
Mn1 O14 1.905(3) 3_755
Mn1 O12 1.936(2) .
Mn1 O13 1.951(2) .
Mn1 O8 2.240(3) .
Mn1 O13 2.249(2) 3_755
Mn1 Mn2 3.0923(8) .
Mn2 O10 2.062(3) .
Mn2 O5 2.117(3) 3_755
Mn2 O9 2.123(3) .
Mn2 O14 2.156(3) 3_755
Mn2 O13 2.208(2) .
O1 C2 1.411(4) .
O2 C3 1.424(5) .
O3 C6 1.422(5) .
O4 C7 1.254(5) .
O5 C7 1.247(5) .
O5 Mn2 2.117(3) 3_755
O6 C12 1.256(5) .
O7 C12 1.243(6) .
O8 C17 1.269(5) .
O9 C17 1.256(5) .
O10 C22 1.255(5) .
O11 C22 1.249(5) .
O11 Tb1 2.313(3) 3_755
O12 C29 1.437(4) .
O13 C30 1.431(4) .
O13 Mn1 2.249(2) 3_755
O14 C31 1.413(5) .
O14 Mn1 1.905(3) 3_755
O14 Mn2 2.156(3) 3_755
C1 C2 1.523(6) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.493(7) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.507(7) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.512(6) .
C8 C10 1.476(7) .
C8 C11' 1.497(9) .
C8 C10' 1.532(9) .
C8 C9' 1.567(9) .
C8 C9 1.515(7) .
C8 C11 1.585(7) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C9' H9'A 0.9600 .
C9' H9'B 0.9600 .
C9' H9'C 0.9600 .
C10' H10D 0.9600 .
C10' H10E 0.9600 .
C10' H10F 0.9600 .
C11' H11D 0.9600 .
C11' H11E 0.9600 .
C11' H11F 0.9600 .
C12 C13 1.535(7) .
C13 C16' 1.507(8) .
C13 C14 1.507(7) .
C13 C15 1.524(7) .
C13 C15' 1.539(9) .
C13 C16 1.533(7) .
C13 C14' 1.538(8) .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C14 H14D 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C14' H14E 0.9600 .
C14' H14F 0.9600 .
C14' H14G 0.9600 .
C15' H15D 0.9600 .
C15' H15E 0.9600 .
C15' H15F 0.9600 .
C16' H16D 0.9600 .
C16' H16E 0.9600 .
C16' H16F 0.9600 .
C17 C18 1.534(6) .
C18 C21 1.485(6) .
C18 C19' 1.497(8) .
C18 C19 1.512(7) .
C18 C20' 1.524(8) .
C18 C20 1.563(7) .
C18 C21' 1.589(9) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C19' H19D 0.9600 .
C19' H19E 0.9600 .
C19' H19F 0.9600 .
C20' H20D 0.9600 .
C20' H20E 0.9600 .
C20' H20F 0.9600 .
C21' H21D 0.9600 .
C21' H21E 0.9600 .
C21' H21F 0.9600 .
C23 C25 1.499(7) .
C23 C25' 1.501(8) .
C23 C24 1.500(7) .
C23 C22 1.516(6) .
C23 C26' 1.516(8) .
C23 C24' 1.560(8) .
C23 C26 1.570(7) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C24' H24D 0.9600 .
C24' H24E 0.9600 .
C24' H24F 0.9600 .
C25' H25D 0.9600 .
C25' H25E 0.9600 .
C25' H25F 0.9600 .
C26' H26D 0.9600 .
C26' H26E 0.9600 .
C26' H26F 0.9600 .
C27 C28 1.539(5) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 C29 1.524(5) .
C28 C31 1.537(5) .
C28 C30 1.525(5) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
