#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/58/7015847.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_7015847
loop_
_publ_author_name
'Rigaux, Guillaume'
'Inglis, Ross'
'Morrison, Susan'
'Prescimone, Alessandro'
'Cadiou, Cyril'
'Evangelisti, Marco'
'Brechin, Euan K.'
_publ_section_title
;
 Enhancing U(eff) in oxime-bridged [Mn(III)6Ln(III)2] hexagonal prisms.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4797
_journal_page_last               4799
_journal_paper_doi               10.1039/c1dt10154d
_journal_volume                  40
_journal_year                    2011
_chemical_compound_source        'Ross Inglis'
_chemical_formula_moiety
'[Mn6Tb2O3(acac)2(MeSaO)6(MeO)4(MeOH)3(EtOH)].0.5H2O'
_chemical_formula_sum            'C67 H87 Mn6 N6 O27.5 Tb2'
_chemical_formula_weight         2063.87
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             11-02-04
_audit_creation_method           CRYSTALS_ver_14.05
_cell_angle_alpha                90
_cell_angle_beta                 92.941(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7152(3)
_cell_length_b                   25.6100(9)
_cell_length_c                   23.8804(7)
_cell_measurement_reflns_used    16286
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      73.8768
_cell_measurement_theta_min      2.5295
_cell_volume                     7766.1(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 5.1574
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            44617
_diffrn_reflns_theta_full        69.600
_diffrn_reflns_theta_max         74.042
_diffrn_reflns_theta_min         2.532
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.125
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4124
_exptl_crystal_recrystallization_method
;
Slow evaporation of a MeOH/MeCN solution
;
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.92
_refine_diff_density_min         -1.50
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0007
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     953
_refine_ls_number_reflns         15241
_refine_ls_number_restraints     667
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.0033713
_refine_ls_shift/su_mean         1.0608300
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
505. 451. 141.
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0637
_refine_ls_wR_factor_gt          0.0626
_refine_ls_wR_factor_ref         0.0637
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              31
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                12785
_reflns_number_total             15309
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.76
_oxford_diffrn_Wilson_scale      0.83
_oxford_refine_ls_r_factor_ref   0.0691
_oxford_refine_ls_scale          1.2480(15)
_oxford_reflns_number_all        15241
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'eb1013 in P2(1)/c'
_cod_data_source_file            c1dt10154d.txt
_cod_data_source_block           eb1013
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C67 H87 Mn6 N6 O27.50 Tb2'
_cod_database_code               7015847
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_oxford_atom_site_special_shape
_atom_site_attached_hydrogens
O1 O 0.6326(8) 0.4810(4) 0.6368(4) 0.057(3) 0.5000 Uiso . . . . . . .
C2 C 0.5814(8) 0.4219(4) 0.4989(5) 0.098(2) 1.0000 Uiso . U . . . . .
C1 C 0.5399(8) 0.4627(4) 0.5377(4) 0.101(2) 1.0000 Uiso . U . . . . .
Tb1 Tb 0.44166(3) 0.296889(14) 0.472004(14) 0.0173 1.0000 Uani . . . . . . .
Tb2 Tb 0.30112(3) 0.224756(14) 0.368695(14) 0.0169 1.0000 Uani . . . . . . .
Mn1 Mn 0.30182(7) 0.36845(3) 0.36440(4) 0.0190 1.0000 Uani . . . . . . .
Mn2 Mn 0.15607(7) 0.31367(3) 0.44519(4) 0.0205 1.0000 Uani . . . . . . .
Mn3 Mn 0.22630(6) 0.22355(4) 0.52079(3) 0.0202 1.0000 Uani . . . . . . .
Mn4 Mn 0.45718(7) 0.14889(3) 0.46856(4) 0.0184 1.0000 Uani . . . . . . .
Mn5 Mn 0.58483(6) 0.21252(3) 0.38834(3) 0.0193 1.0000 Uani . . . . . . .
Mn6 Mn 0.49687(7) 0.31029(3) 0.32348(4) 0.0187 1.0000 Uani . . . . . . .
O3 O 0.4596(2) 0.21348(14) 0.42758(14) 0.0206 1.0000 Uani . . . . . . .
O6 O 0.4753(3) 0.23490(14) 0.31646(15) 0.0256 1.0000 Uani . U . . . . .
O8 O 0.5939(3) 0.28587(15) 0.40530(14) 0.0263 1.0000 Uani . U . . . . .
O10 O 0.3876(3) 0.30812(13) 0.37434(14) 0.0199 1.0000 Uani . . . . . . .
O12 O 0.1735(3) 0.30394(15) 0.36648(14) 0.0236 1.0000 Uani . U . . . . .
O14 O 0.2941(3) 0.36699(14) 0.44576(15) 0.0237 1.0000 Uani . U . . . . .
O16 O 0.2628(3) 0.26193(14) 0.45644(15) 0.0227 1.0000 Uani . . . . . . .
O18 O 0.3891(3) 0.23053(15) 0.53969(14) 0.0242 1.0000 Uani . U . . . . .
O29 O 0.1770(3) 0.18762(16) 0.58262(16) 0.0357 1.0000 Uani . U . . . . .
O34 O 0.2969(3) 0.15102(15) 0.43924(15) 0.0242 1.0000 Uani . U . . . . .
O40 O 0.1937(3) 0.28691(17) 0.55948(15) 0.0392 1.0000 Uani . U . . . . .
O45 O 0.0453(3) 0.35967(18) 0.43285(17) 0.0390 1.0000 Uani . U . . . . .
O51 O 0.0533(3) 0.23966(17) 0.45572(18) 0.0409 1.0000 Uani . U . . . . .
O54 O 0.4493(3) 0.41296(14) 0.36362(16) 0.0299 1.0000 Uani . U . . . . .
O59 O 0.6027(3) 0.31021(16) 0.27338(16) 0.0328 1.0000 Uani . U . . . . .
O65 O 0.2149(3) 0.42722(16) 0.35775(16) 0.0345 1.0000 Uani . U . . . . .
O70 O 0.3747(3) 0.33116(15) 0.26088(14) 0.0272 1.0000 Uani . U . . . . .
O77 O 0.7155(3) 0.21015(16) 0.35688(15) 0.0312 1.0000 Uani . U . . . . .
O82 O 0.5054(3) 0.11018(16) 0.40573(16) 0.0308 1.0000 Uani . U . . . . .
O88 O 0.6445(3) 0.18320(16) 0.47774(16) 0.0335 1.0000 Uani . U . . . . .
O90 O 0.3086(3) 0.14870(15) 0.31679(16) 0.0259 1.0000 Uani . U . . . . .
O94 O 0.1289(3) 0.18892(15) 0.36732(15) 0.0286 1.0000 Uani . U . . . . .
O97 O 0.2576(3) 0.24910(15) 0.27237(15) 0.0260 1.0000 Uani . U . . . . .
O99 O 0.4261(3) 0.33994(16) 0.55621(16) 0.0314 1.0000 Uani . U . . . . .
O103 O 0.5959(3) 0.27521(16) 0.52838(14) 0.0288 1.0000 Uani . U . . . . .
O106 O 0.5243(3) 0.38112(18) 0.46360(18) 0.0425 1.0000 Uani . U . . . . .
N19 N 0.4434(4) 0.18434(18) 0.54242(18) 0.0235 1.0000 Uani . U . . . . .
O23 O 0.4625(3) 0.08676(15) 0.50964(16) 0.0317 1.0000 Uani . U . . . . .
N33 N 0.2262(4) 0.15424(19) 0.48086(18) 0.0254 1.0000 Uani . U . . . . .
N41 N 0.1361(4) 0.32154(19) 0.52742(19) 0.0292 1.0000 Uani . U . . . . .
N55 N 0.5283(4) 0.38672(18) 0.33782(19) 0.0269 1.0000 Uani . U . . . . .
N69 N 0.3049(4) 0.36696(18) 0.27952(19) 0.0248 1.0000 Uani . U . . . . .
N81 N 0.5722(4) 0.13534(19) 0.37242(19) 0.0279 1.0000 Uani . U . . . . .
C9 C 0.6969(4) 0.3091(2) 0.4168(2) 0.0323 1.0000 Uani . U . . . . .
C15 C 0.2834(5) 0.4148(2) 0.4754(3) 0.0347 1.0000 Uani . U . . . . .
C20 C 0.4803(4) 0.1702(2) 0.5916(2) 0.0228 1.0000 Uani . U . . . . .
C21 C 0.5366(4) 0.1201(2) 0.5972(2) 0.0241 1.0000 Uani . U . . . . .
C22 C 0.5216(4) 0.0800(2) 0.5573(2) 0.0257 1.0000 Uani . U . . . . .
C24 C 0.5716(5) 0.0321(2) 0.5668(2) 0.0332 1.0000 Uani . U . . . . .
C25 C 0.6342(5) 0.0238(3) 0.6149(3) 0.0418 1.0000 Uani . U . . . . .
C26 C 0.6524(6) 0.0637(3) 0.6530(3) 0.0433 1.0000 Uani . U . . . . .
C27 C 0.6019(5) 0.1106(2) 0.6451(3) 0.0339 1.0000 Uani . U . . . . .
C28 C 0.4684(5) 0.2047(2) 0.6411(2) 0.0345 1.0000 Uani . U . . . . .
C30 C 0.1000(5) 0.1516(3) 0.5772(3) 0.0357 1.0000 Uani . U . . . . .
C31 C 0.0980(5) 0.1130(2) 0.5353(3) 0.0340 1.0000 Uani . U . . . . .
C32 C 0.1796(5) 0.1113(2) 0.4935(2) 0.0316 1.0000 Uani . U . . . . .
C35 C 0.2085(5) 0.0614(2) 0.4650(3) 0.0367 1.0000 Uani . U . . . . .
C36 C 0.0189(5) 0.0758(3) 0.5358(3) 0.0464 1.0000 Uani . U . . . . .
C37 C -0.0604(6) 0.0765(3) 0.5727(3) 0.0562 1.0000 Uani . U . . . . .
C38 C -0.0561(6) 0.1141(3) 0.6140(3) 0.0534 1.0000 Uani . U . . . . .
C39 C 0.0235(5) 0.1513(3) 0.6159(3) 0.0430 1.0000 Uani . U . . . . .
C42 C 0.0738(5) 0.3519(3) 0.5543(3) 0.0416 1.0000 Uani . U . . . . .
C50 C 0.0738(7) 0.3470(3) 0.6170(3) 0.0764 1.0000 Uani . U . . . . .
C52 C -0.0581(5) 0.2430(3) 0.4631(4) 0.0790 1.0000 Uani . U . . . . .
C53 C 0.0856(4) 0.3098(2) 0.3268(2) 0.0313 1.0000 Uani . U . . . . .
C56 C 0.6103(5) 0.4140(3) 0.3254(3) 0.0331 1.0000 Uani . U . . . . .
C57 C 0.6986(5) 0.3888(3) 0.2986(2) 0.0313 1.0000 Uani . U . . . . .
C58 C 0.6887(5) 0.3390(2) 0.2730(2) 0.0322 1.0000 Uani . U . . . . .
C60 C 0.7737(5) 0.3193(3) 0.2451(2) 0.0392 1.0000 Uani . U . . . . .
C61 C 0.8666(5) 0.3436(3) 0.2440(3) 0.0471 1.0000 Uani . U . . . . .
C62 C 0.8792(5) 0.3930(3) 0.2699(3) 0.0479 1.0000 Uani . U . . . . .
C63 C 0.7956(5) 0.4145(3) 0.2960(3) 0.0404 1.0000 Uani . U . . . . .
C64 C 0.6144(6) 0.4703(3) 0.3405(3) 0.0539 1.0000 Uani . U . . . . .
C66 C 0.1630(5) 0.4480(2) 0.3133(3) 0.0284 1.0000 Uani . U . . . . .
C67 C 0.1809(4) 0.4356(2) 0.2573(2) 0.0287 1.0000 Uani . U . . . . .
C68 C 0.2632(4) 0.3980(2) 0.2427(2) 0.0280 1.0000 Uani . U . . . . .
C71 C 0.2990(5) 0.3952(3) 0.1836(2) 0.0394 1.0000 Uani . U . . . . .
C72 C 0.1210(5) 0.4608(3) 0.2142(3) 0.0403 1.0000 Uani . U . . . . .
C73 C 0.0433(6) 0.4964(3) 0.2259(3) 0.0494 1.0000 Uani . U . . . . .
C74 C 0.0275(5) 0.5086(3) 0.2807(3) 0.0447 1.0000 Uani . U . . . . .
C75 C 0.0847(5) 0.4846(2) 0.3238(3) 0.0392 1.0000 Uani . U . . . . .
C76 C 0.4893(4) 0.2107(2) 0.2631(2) 0.0266 1.0000 Uani . U . . . . .
C78 C 0.7451(5) 0.1800(3) 0.3147(2) 0.0329 1.0000 Uani . U . . . . .
C79 C 0.7008(5) 0.1302(3) 0.3033(3) 0.0386 1.0000 Uani . U . . . . .
C80 C 0.6229(5) 0.1065(3) 0.3381(3) 0.0371 1.0000 Uani . U . . . . .
C83 C 0.6042(6) 0.0493(3) 0.3361(3) 0.0568 1.0000 Uani . U . . . . .
C84 C 0.7365(6) 0.1028(3) 0.2570(3) 0.0510 1.0000 Uani . U . . . . .
C85 C 0.8171(6) 0.1225(3) 0.2262(3) 0.0574 1.0000 Uani . U . . . . .
C86 C 0.8629(6) 0.1690(3) 0.2390(3) 0.0508 1.0000 Uani . U . . . . .
C87 C 0.8293(5) 0.1979(3) 0.2842(3) 0.0450 1.0000 Uani . U . . . . .
C89 C 0.7324(5) 0.1483(3) 0.4941(3) 0.0579 1.0000 Uani . U . . . . .
C91 C 0.2462(5) 0.1115(2) 0.3036(2) 0.0303 1.0000 Uani . U . . . . .
C92 C 0.1434(5) 0.1084(3) 0.3203(3) 0.0401 1.0000 Uani . U . . . . .
C93 C 0.0931(5) 0.1442(3) 0.3539(3) 0.0346 1.0000 Uani . U . . . . .
C95 C -0.0120(5) 0.1294(3) 0.3762(3) 0.0428 1.0000 Uani . U . . . . .
C96 C 0.2881(6) 0.0693(2) 0.2672(3) 0.0457 1.0000 Uani . U . . . . .
C98 C 0.2051(5) 0.2268(3) 0.2250(2) 0.0375 1.0000 Uani . U . . . . .
C100 C 0.4862(5) 0.3481(2) 0.6007(2) 0.0356 1.0000 Uani . U . . . . .
C101 C 0.5863(5) 0.3272(3) 0.6084(3) 0.0416 1.0000 Uani . U . . . . .
C102 C 0.6354(4) 0.2929(3) 0.5747(2) 0.0336 1.0000 Uani . U . . . . .
C104 C 0.7414(5) 0.2708(3) 0.5926(3) 0.0565 1.0000 Uani . U . . . . .
C105 C 0.4382(6) 0.3806(3) 0.6448(3) 0.0496 1.0000 Uani . U . . . . .
C491 C -0.0440(10) 0.4302(5) 0.5543(7) 0.0417(15) 0.5000 Uiso . U . . 1 . .
C481 C -0.1060(10) 0.4672(5) 0.5288(6) 0.0423(16) 0.5000 Uiso . U . . 1 . .
C471 C -0.1173(10) 0.4693(5) 0.4689(6) 0.0416(16) 0.5000 Uiso . U . . 1 . .
C461 C -0.0640(11) 0.4323(6) 0.4388(7) 0.0400(15) 0.5000 Uiso . U . . 1 . .
C44 C -0.0069(5) 0.3902(3) 0.4650(3) 0.0408(11) 1.0000 Uiso . U . . . . .
C43 C 0.0043(5) 0.3889(3) 0.5248(3) 0.0421(11) 1.0000 Uiso . U . . . . .
C490 C -0.0747(12) 0.4136(6) 0.5569(7) 0.053(2) 0.5000 Uiso . U . . 2 . .
C480 C -0.1535(12) 0.4453(5) 0.5291(7) 0.054(2) 0.5000 Uiso . U . . 2 . .
C470 C -0.1573(12) 0.4486(5) 0.4724(7) 0.053(2) 0.5000 Uiso . U . . 2 . .
C460 C -0.0881(13) 0.4188(6) 0.4410(8) 0.052(2) 0.5000 Uiso . U . . 2 . .
H21 H 0.6294 0.4023 0.5223 0.1184 1.0000 Uiso R . . . . . .
H22 H 0.6192 0.4414 0.4728 0.1184 1.0000 Uiso R . . . . . .
H11 H 0.5520 0.4518 0.5755 0.1210 1.0000 Uiso R . . . . . .
H12 H 0.5747 0.4949 0.5321 0.1210 1.0000 Uiso R . . . . . .
H13 H 0.4664 0.4669 0.5297 0.1210 1.0000 Uiso R . . . . . .
H241 H 0.5624 0.0050 0.5399 0.0399 1.0000 Uiso R . . . . . .
H251 H 0.6650 -0.0096 0.6218 0.0501 1.0000 Uiso R . . . . . .
H261 H 0.6998 0.0587 0.6846 0.0521 1.0000 Uiso R . . . . . .
H271 H 0.6113 0.1372 0.6726 0.0406 1.0000 Uiso R . . . . . .
H281 H 0.4999 0.1886 0.6736 0.0415 1.0000 Uiso R . . . . . .
H282 H 0.5021 0.2372 0.6349 0.0415 1.0000 Uiso R . . . . . .
H283 H 0.3957 0.2105 0.6462 0.0415 1.0000 Uiso R . . . . . .
H351 H 0.1676 0.0335 0.4787 0.0442 1.0000 Uiso R . . . . . .
H352 H 0.2811 0.0543 0.4727 0.0442 1.0000 Uiso R . . . . . .
H353 H 0.1949 0.0648 0.4257 0.0442 1.0000 Uiso R . . . . . .
H361 H 0.0196 0.0484 0.5091 0.0558 1.0000 Uiso R . . . . . .
H371 H -0.1163 0.0519 0.5698 0.0670 1.0000 Uiso R . . . . . .
H381 H -0.1079 0.1146 0.6413 0.0638 1.0000 Uiso R . . . . . .
H391 H 0.0251 0.1770 0.6445 0.0516 1.0000 Uiso R . . . . . .
H501 H 0.0251 0.3712 0.6311 0.0917 1.0000 Uiso R . . . . . .
H502 H 0.1423 0.3541 0.6328 0.0917 1.0000 Uiso R . . . . . .
H503 H 0.0539 0.3125 0.6267 0.0917 1.0000 Uiso R . . . . . .
H601 H 0.7654 0.2869 0.2260 0.0470 1.0000 Uiso R . . . . . .
H611 H 0.9235 0.3280 0.2259 0.0564 1.0000 Uiso R . . . . . .
H621 H 0.9445 0.4110 0.2694 0.0574 1.0000 Uiso R . . . . . .
H631 H 0.8037 0.4480 0.3127 0.0484 1.0000 Uiso R . . . . . .
H641 H 0.6784 0.4850 0.3289 0.0649 1.0000 Uiso R . . . . . .
H642 H 0.6108 0.4740 0.3799 0.0649 1.0000 Uiso R . . . . . .
H643 H 0.5565 0.4879 0.3222 0.0649 1.0000 Uiso R . . . . . .
H711 H 0.2616 0.4202 0.1610 0.0473 1.0000 Uiso R . . . . . .
H712 H 0.3724 0.4023 0.1836 0.0473 1.0000 Uiso R . . . . . .
H713 H 0.2858 0.3612 0.1689 0.0473 1.0000 Uiso R . . . . . .
H721 H 0.1340 0.4530 0.1763 0.0483 1.0000 Uiso R . . . . . .
H731 H 0.0018 0.5122 0.1963 0.0592 1.0000 Uiso R . . . . . .
H741 H -0.0239 0.5340 0.2890 0.0537 1.0000 Uiso R . . . . . .
H751 H 0.0707 0.4930 0.3615 0.0471 1.0000 Uiso R . . . . . .
H831 H 0.6470 0.0340 0.3090 0.0684 1.0000 Uiso R . . . . . .
H832 H 0.6216 0.0346 0.3719 0.0684 1.0000 Uiso R . . . . . .
H833 H 0.5322 0.0428 0.3260 0.0684 1.0000 Uiso R . . . . . .
H841 H 0.7052 0.0703 0.2467 0.0613 1.0000 Uiso R . . . . . .
H851 H 0.8406 0.1029 0.1954 0.0690 1.0000 Uiso R . . . . . .
H861 H 0.9178 0.1819 0.2173 0.0607 1.0000 Uiso R . . . . . .
H871 H 0.8635 0.2298 0.2945 0.0539 1.0000 Uiso R . . . . . .
H921 H 0.1034 0.0789 0.3079 0.0482 1.0000 Uiso R . . . . . .
H951 H -0.0310 0.0953 0.3636 0.0515 1.0000 Uiso R . . . . . .
H952 H -0.0070 0.1299 0.4160 0.0515 1.0000 Uiso R . . . . . .
H953 H -0.0640 0.1536 0.3630 0.0515 1.0000 Uiso R . . . . . .
H961 H 0.2353 0.0436 0.2600 0.0549 1.0000 Uiso R . . . . . .
H962 H 0.3480 0.0536 0.2857 0.0549 1.0000 Uiso R . . . . . .
H963 H 0.3077 0.0841 0.2327 0.0549 1.0000 Uiso R . . . . . .
H1011 H 0.6258 0.3382 0.6412 0.0501 1.0000 Uiso R . . . . . .
H1041 H 0.7648 0.2861 0.6274 0.0677 1.0000 Uiso R . . . . . .
H1042 H 0.7903 0.2786 0.5650 0.0677 1.0000 Uiso R . . . . . .
H1043 H 0.7362 0.2341 0.5969 0.0677 1.0000 Uiso R . . . . . .
H1051 H 0.4874 0.3847 0.6758 0.0595 1.0000 Uiso R . . . . . .
H1052 H 0.4202 0.4140 0.6297 0.0595 1.0000 Uiso R . . . . . .
H1053 H 0.3766 0.3639 0.6568 0.0595 1.0000 Uiso R . . . . . .
H4911 H -0.0325 0.4317 0.5939 0.0501 0.5000 Uiso R . . . 1 . .
H4811 H -0.1413 0.4920 0.5508 0.0510 0.5000 Uiso R . . . 1 . .
H4711 H -0.1600 0.4951 0.4504 0.0501 0.5000 Uiso R . . . 1 . .
H4611 H -0.0658 0.4351 0.3991 0.0483 0.5000 Uiso R . . . 1 . .
H4901 H -0.0744 0.4087 0.5964 0.0637 0.5000 Uiso R . . . 2 . .
H4801 H -0.2021 0.4642 0.5502 0.0650 0.5000 Uiso R . . . 2 . .
H4701 H -0.2075 0.4708 0.4538 0.0636 0.5000 Uiso R . . . 2 . .
H4601 H -0.0983 0.4186 0.4013 0.0616 0.5000 Uiso R . . . 2 . .
H90 H 0.7268 0.2957 0.4511 0.0379 1.0000 Uiso R . . . . . .
H91 H 0.6900 0.3460 0.4196 0.0379 1.0000 Uiso R . . . . . .
H92 H 0.7413 0.3009 0.3872 0.0379 1.0000 Uiso R . . . . . .
H150 H 0.2808 0.4078 0.5144 0.0417 1.0000 Uiso R . . . . . .
H151 H 0.3420 0.4367 0.4691 0.0417 1.0000 Uiso R . . . . . .
H152 H 0.2203 0.4318 0.4625 0.0417 1.0000 Uiso R . . . . . .
H520 H -0.0947 0.2490 0.4281 0.0962 1.0000 Uiso R . . . . . .
H521 H -0.0709 0.2711 0.4879 0.0962 1.0000 Uiso R . . . . . .
H522 H -0.0821 0.2113 0.4788 0.0962 1.0000 Uiso R . . . . . .
H530 H 0.0380 0.2817 0.3309 0.0373 1.0000 Uiso R . . . . . .
H531 H 0.0509 0.3419 0.3335 0.0373 1.0000 Uiso R . . . . . .
H532 H 0.1098 0.3097 0.2898 0.0373 1.0000 Uiso R . . . . . .
H760 H 0.5573 0.2188 0.2509 0.0320 1.0000 Uiso R . . . . . .
H761 H 0.4824 0.1739 0.2667 0.0320 1.0000 Uiso R . . . . . .
H762 H 0.4373 0.2234 0.2365 0.0320 1.0000 Uiso R . . . . . .
H890 H 0.7966 0.1673 0.4959 0.0686 1.0000 Uiso R . . . . . .
H891 H 0.7213 0.1334 0.5298 0.0686 1.0000 Uiso R . . . . . .
H892 H 0.7358 0.1214 0.4670 0.0686 1.0000 Uiso R . . . . . .
H980 H 0.2059 0.2505 0.1945 0.0448 1.0000 Uiso R . . . . . .
H981 H 0.1343 0.2194 0.2333 0.0448 1.0000 Uiso R . . . . . .
H982 H 0.2395 0.1954 0.2155 0.0448 1.0000 Uiso R . . . . . .
H970 H 0.2960 0.2759 0.2686 0.0312 1.0000 Uiso R . . . . . .
H1060 H 0.5003 0.3913 0.4316 0.0514 1.0000 Uiso R . . . . . .
H10 H 0.6087 0.5120 0.6367 0.0687 0.5000 Uiso R . . . . . .
H1 H 0.6174 0.4701 0.6690 0.0687 0.5000 Uiso R . . . . . .
H880 H 0.6291 0.2124 0.4939 0.0397 1.0000 Uiso . . . . . . .
H510 H 0.0775 0.2233 0.4273 0.0480 1.0000 Uiso . . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Mn -0.5299 2.8052 11.2819 5.3409 7.3573 0.3432 3.0193 17.8674 2.2441 83.7543
1.0896 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Tb -9.1472 9.1891 25.8976 2.2426 18.2185 0.1961 14.3167 12.6648 2.9535 115.3620
3.5822 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
H10 . O1 . H1 . 102.3 no
C1 . C2 . O106 . 130.6(9) yes
C1 . C2 . H21 . 103.9 no
O106 . C2 . H21 . 103.8 no
C1 . C2 . H22 . 104.1 no
O106 . C2 . H22 . 104.0 no
H21 . C2 . H22 . 109.5 no
C2 . C1 . H11 . 109.7 no
C2 . C1 . H12 . 109.6 no
H11 . C1 . H12 . 109.5 no
C2 . C1 . H13 . 109.1 no
H11 . C1 . H13 . 109.5 no
H12 . C1 . H13 . 109.5 no
Tb2 . Tb1 . Mn1 . 62.892(17) yes
Tb2 . Tb1 . Mn3 . 65.114(16) yes
Mn1 . Tb1 . Mn3 . 98.26(2) yes
Tb2 . Tb1 . Mn5 . 62.300(16) yes
Mn1 . Tb1 . Mn5 . 99.23(2) yes
Mn3 . Tb1 . Mn5 . 106.91(2) yes
Tb2 . Tb1 . O3 . 43.56(8) yes
Mn1 . Tb1 . O3 . 101.21(8) yes
Mn3 . Tb1 . O3 . 76.57(8) yes
Mn5 . Tb1 . O3 . 30.46(8) yes
Tb2 . Tb1 . O8 . 83.07(8) yes
Mn1 . Tb1 . O8 . 88.48(8) yes
Mn3 . Tb1 . O8 . 139.11(9) yes
Mn5 . Tb1 . O8 . 32.46(9) yes
O3 . Tb1 . O8 . 62.57(11) yes
Tb2 . Tb1 . O10 . 43.28(8) yes
Mn1 . Tb1 . O10 . 29.99(8) yes
Mn3 . Tb1 . O10 . 101.13(8) yes
Mn5 . Tb1 . O10 . 69.77(8) yes
O3 . Tb1 . O10 . 73.03(11) yes
Tb2 . Tb1 . O14 . 82.02(8) yes
Mn1 . Tb1 . O14 . 32.66(8) yes
Mn3 . Tb1 . O14 . 83.56(8) yes
Mn5 . Tb1 . O14 . 131.58(8) yes
O3 . Tb1 . O14 . 125.51(11) yes
Tb2 . Tb1 . O16 . 42.69(8) yes
Mn1 . Tb1 . O16 . 69.73(8) yes
Mn3 . Tb1 . O16 . 30.25(8) yes
Mn5 . Tb1 . O16 . 101.11(8) yes
O3 . Tb1 . O16 . 73.56(11) yes
Tb2 . Tb1 . O18 . 87.27(8) yes
Mn1 . Tb1 . O18 . 133.43(8) yes
Mn3 . Tb1 . O18 . 35.17(8) yes
Mn5 . Tb1 . O18 . 96.60(8) yes
O3 . Tb1 . O18 . 73.21(12) yes
Tb2 . Tb1 . O99 . 143.35(11) yes
Mn1 . Tb1 . O99 . 108.72(10) yes
Mn3 . Tb1 . O99 . 82.28(10) yes
Mn5 . Tb1 . O99 . 149.10(11) yes
O3 . Tb1 . O99 . 145.42(13) yes
Tb2 . Tb1 . O103 . 130.55(10) yes
Mn1 . Tb1 . O103 . 153.26(9) yes
Mn3 . Tb1 . O103 . 108.42(9) yes
Mn5 . Tb1 . O103 . 75.10(9) yes
O3 . Tb1 . O103 . 87.03(12) yes
Tb2 . Tb1 . O106 . 128.50(11) yes
Mn1 . Tb1 . O106 . 71.52(11) yes
Mn3 . Tb1 . O106 . 147.51(10) yes
Mn5 . Tb1 . O106 . 105.18(10) yes
O3 . Tb1 . O106 . 134.99(12) yes
O8 . Tb1 . O10 . 66.60(11) yes
O8 . Tb1 . O14 . 118.16(11) yes
O10 . Tb1 . O14 . 61.81(11) yes
O8 . Tb1 . O16 . 125.75(11) yes
O10 . Tb1 . O16 . 71.43(11) yes
O14 . Tb1 . O16 . 64.65(11) yes
O8 . Tb1 . O18 . 124.51(12) yes
O10 . Tb1 . O18 . 130.02(12) yes
O14 . Tb1 . O18 . 114.23(11) yes
O16 . Tb1 . O18 . 64.33(11) yes
O8 . Tb1 . O99 . 133.51(13) yes
O10 . Tb1 . O99 . 138.67(13) yes
O14 . Tb1 . O99 . 77.96(13) yes
O16 . Tb1 . O99 . 100.72(13) yes
O18 . Tb1 . O99 . 73.73(13) yes
O8 . Tb1 . O103 . 72.69(11) yes
O10 . Tb1 . O103 . 139.24(11) yes
O14 . Tb1 . O103 . 147.43(13) yes
O16 . Tb1 . O103 . 136.78(13) yes
O18 . Tb1 . O103 . 73.27(12) yes
O8 . Tb1 . O106 . 72.73(13) yes
O10 . Tb1 . O106 . 85.23(14) yes
O14 . Tb1 . O106 . 71.37(13) yes
O16 . Tb1 . O106 . 135.87(13) yes
O18 . Tb1 . O106 . 143.72(14) yes
O99 . Tb1 . O103 . 74.01(14) yes
O99 . Tb1 . O106 . 72.70(14) yes
O103 . Tb1 . O106 . 84.60(15) yes
Tb1 . Tb2 . Mn2 . 63.419(17) yes
Tb1 . Tb2 . Mn4 . 64.713(16) yes
Mn2 . Tb2 . Mn4 . 107.04(2) yes
Tb1 . Tb2 . Mn6 . 62.930(16) yes
Mn2 . Tb2 . Mn6 . 98.90(2) yes
Mn4 . Tb2 . Mn6 . 99.48(2) yes
Tb1 . Tb2 . O3 . 43.25(8) yes
Mn2 . Tb2 . O3 . 102.71(8) yes
Mn4 . Tb2 . O3 . 29.89(8) yes
Mn6 . Tb2 . O3 . 70.82(8) yes
Tb1 . Tb2 . O6 . 82.48(8) yes
Mn2 . Tb2 . O6 . 131.83(8) yes
Mn4 . Tb2 . O6 . 85.28(8) yes
Mn6 . Tb2 . O6 . 33.10(8) yes
O3 . Tb2 . O6 . 65.60(11) yes
Tb1 . Tb2 . O10 . 43.56(8) yes
Mn2 . Tb2 . O10 . 69.19(8) yes
Mn4 . Tb2 . O10 . 101.99(8) yes
Mn6 . Tb2 . O10 . 30.33(8) yes
O3 . Tb2 . O10 . 73.00(12) yes
Tb1 . Tb2 . O12 . 84.15(8) yes
Mn2 . Tb2 . O12 . 32.60(7) yes
Mn4 . Tb2 . O12 . 139.39(8) yes
Mn6 . Tb2 . O12 . 87.64(8) yes
O3 . Tb2 . O12 . 127.40(11) yes
Tb1 . Tb2 . O16 . 44.49(9) yes
Mn2 . Tb2 . O16 . 30.88(9) yes
Mn4 . Tb2 . O16 . 76.27(9) yes
Mn6 . Tb2 . O16 . 101.61(9) yes
O3 . Tb2 . O16 . 74.76(12) yes
Tb1 . Tb2 . O34 . 87.26(8) yes
Mn2 . Tb2 . O34 . 96.21(8) yes
Mn4 . Tb2 . O34 . 35.45(8) yes
Mn6 . Tb2 . O34 . 134.92(8) yes
O3 . Tb2 . O34 . 64.47(11) yes
Tb1 . Tb2 . O90 . 142.08(10) yes
Mn2 . Tb2 . O90 . 149.77(9) yes
Mn4 . Tb2 . O90 . 82.17(10) yes
Mn6 . Tb2 . O90 . 108.05(9) yes
O3 . Tb2 . O90 . 98.94(12) yes
Tb1 . Tb2 . O94 . 130.66(9) yes
Mn2 . Tb2 . O94 . 75.43(9) yes
Mn4 . Tb2 . O94 . 106.13(9) yes
Mn6 . Tb2 . O94 . 154.34(9) yes
O3 . Tb2 . O94 . 134.73(12) yes
Tb1 . Tb2 . O97 . 128.16(9) yes
Mn2 . Tb2 . O97 . 103.15(9) yes
Mn4 . Tb2 . O97 . 149.50(9) yes
Mn6 . Tb2 . O97 . 71.29(9) yes
O3 . Tb2 . O97 . 136.68(12) yes
O6 . Tb2 . O10 . 62.69(11) yes
O6 . Tb2 . O12 . 117.22(11) yes
O10 . Tb2 . O12 . 65.84(11) yes
O6 . Tb2 . O16 . 126.83(12) yes
O10 . Tb2 . O16 . 73.04(12) yes
O12 . Tb2 . O16 . 63.16(11) yes
O6 . Tb2 . O34 . 116.07(11) yes
O10 . Tb2 . O34 . 130.58(12) yes
O12 . Tb2 . O34 . 124.15(11) yes
O16 . Tb2 . O34 . 72.53(12) yes
O6 . Tb2 . O90 . 76.62(12) yes
O10 . Tb2 . O90 . 138.35(12) yes
O12 . Tb2 . O90 . 133.60(12) yes
O16 . Tb2 . O90 . 145.72(13) yes
O34 . Tb2 . O90 . 74.42(12) yes
O6 . Tb2 . O94 . 146.82(12) yes
O10 . Tb2 . O94 . 139.81(12) yes
O12 . Tb2 . O94 . 74.13(12) yes
O16 . Tb2 . O94 . 86.34(12) yes
O34 . Tb2 . O94 . 70.72(12) yes
O6 . Tb2 . O97 . 71.22(12) yes
O10 . Tb2 . O97 . 84.60(12) yes
O12 . Tb2 . O97 . 70.56(11) yes
O16 . Tb2 . O97 . 133.49(12) yes
O34 . Tb2 . O97 . 144.37(13) yes
O90 . Tb2 . O94 . 74.35(13) yes
O90 . Tb2 . O97 . 73.82(13) yes
O94 . Tb2 . O97 . 85.46(13) yes
Tb1 . Mn1 . Mn2 . 66.89(2) yes
Tb1 . Mn1 . Mn6 . 66.49(2) yes
Mn2 . Mn1 . Mn6 . 119.75(3) yes
Tb1 . Mn1 . O10 . 39.46(10) yes
Mn2 . Mn1 . O10 . 84.91(11) yes
Mn6 . Mn1 . O10 . 35.25(10) yes
Tb1 . Mn1 . O12 . 86.78(9) yes
Mn2 . Mn1 . O12 . 38.51(8) yes
Mn6 . Mn1 . O12 . 103.86(9) yes
O10 . Mn1 . O12 . 79.54(13) yes
Tb1 . Mn1 . O14 . 47.11(11) yes
Mn2 . Mn1 . O14 . 45.98(11) yes
Mn6 . Mn1 . O14 . 112.78(11) yes
O10 . Mn1 . O14 . 85.27(15) yes
O12 . Mn1 . O14 . 83.92(14) yes
Tb1 . Mn1 . O54 . 82.99(10) yes
Mn2 . Mn1 . O54 . 141.55(11) yes
Mn6 . Mn1 . O54 . 63.15(10) yes
O10 . Mn1 . O54 . 86.45(15) yes
O12 . Mn1 . O54 . 165.94(14) yes
Tb1 . Mn1 . O65 . 138.38(12) yes
Mn2 . Mn1 . O65 . 92.75(13) yes
Mn6 . Mn1 . O65 . 147.22(13) yes
O10 . Mn1 . O65 . 177.42(17) yes
O12 . Mn1 . O65 . 99.31(16) yes
Tb1 . Mn1 . N69 . 132.62(13) yes
Mn2 . Mn1 . N69 . 131.30(14) yes
Mn6 . Mn1 . N69 . 67.58(13) yes
O10 . Mn1 . N69 . 93.97(17) yes
O12 . Mn1 . N69 . 93.31(16) yes
O14 . Mn1 . O54 . 96.01(15) yes
O14 . Mn1 . O65 . 92.31(16) yes
O54 . Mn1 . O65 . 94.74(17) yes
O14 . Mn1 . N69 . 177.22(18) yes
O54 . Mn1 . N69 . 86.61(17) yes
O65 . Mn1 . N69 . 88.40(18) yes
Mn1 . Mn2 . Tb2 . 67.65(2) yes
Mn1 . Mn2 . Mn3 . 123.40(3) yes
Tb2 . Mn2 . Mn3 . 70.69(2) yes
Mn1 . Mn2 . O12 . 48.91(11) yes
Tb2 . Mn2 . O12 . 46.75(11) yes
Mn3 . Mn2 . O12 . 115.99(12) yes
Mn1 . Mn2 . O14 . 39.12(9) yes
Tb2 . Mn2 . O14 . 88.04(9) yes
Mn3 . Mn2 . O14 . 104.78(10) yes
O12 . Mn2 . O14 . 87.42(14) yes
Mn1 . Mn2 . O16 . 87.60(11) yes
Tb2 . Mn2 . O16 . 39.77(11) yes
Mn3 . Mn2 . O16 . 37.06(11) yes
O12 . Mn2 . O16 . 86.03(15) yes
O14 . Mn2 . O16 . 82.53(14) yes
Mn1 . Mn2 . O45 . 95.05(14) yes
Tb2 . Mn2 . O45 . 138.46(14) yes
Mn3 . Mn2 . O45 . 141.05(14) yes
O12 . Mn2 . O45 . 92.98(17) yes
O14 . Mn2 . O45 . 101.81(17) yes
Mn1 . Mn2 . O51 . 143.04(11) yes
Tb2 . Mn2 . O51 . 80.81(10) yes
Mn3 . Mn2 . O51 . 57.68(11) yes
O12 . Mn2 . O51 . 95.39(16) yes
O14 . Mn2 . O51 . 161.56(15) yes
Mn1 . Mn2 . N41 . 132.75(15) yes
Tb2 . Mn2 . N41 . 132.33(14) yes
Mn3 . Mn2 . N41 . 62.73(14) yes
O12 . Mn2 . N41 . 178.20(19) yes
O14 . Mn2 . N41 . 94.13(17) yes
O16 . Mn2 . O45 . 175.51(19) yes
O16 . Mn2 . O51 . 79.50(15) yes
O45 . Mn2 . O51 . 96.24(17) yes
O16 . Mn2 . N41 . 93.26(17) yes
O45 . Mn2 . N41 . 87.60(19) yes
O51 . Mn2 . N41 . 82.85(18) yes
Mn2 . Mn3 . Tb1 . 67.21(2) yes
Mn2 . Mn3 . O16 . 37.16(11) yes
Tb1 . Mn3 . O16 . 40.57(11) yes
Mn2 . Mn3 . O18 . 108.61(10) yes
Tb1 . Mn3 . O18 . 42.39(10) yes
O16 . Mn3 . O18 . 81.45(15) yes
Mn2 . Mn3 . O29 . 137.84(14) yes
Tb1 . Mn3 . O29 . 144.05(13) yes
O16 . Mn3 . O29 . 174.52(17) yes
O18 . Mn3 . O29 . 103.77(16) yes
Mn2 . Mn3 . O40 . 65.19(12) yes
Tb1 . Mn3 . O40 . 84.29(13) yes
O16 . Mn3 . O40 . 91.13(16) yes
O18 . Mn3 . O40 . 93.38(17) yes
O29 . Mn3 . O40 . 86.95(18) yes
Mn2 . Mn3 . O51 . 47.58(10) yes
Tb1 . Mn3 . O51 . 110.70(9) yes
O16 . Mn3 . O51 . 71.12(14) yes
O18 . Mn3 . O51 . 152.57(13) yes
O29 . Mn3 . O51 . 103.65(16) yes
Mn2 . Mn3 . N33 . 113.28(13) yes
Tb1 . Mn3 . N33 . 106.93(13) yes
O16 . Mn3 . N33 . 93.85(17) yes
O18 . Mn3 . N33 . 98.80(17) yes
O29 . Mn3 . N33 . 87.03(18) yes
O40 . Mn3 . O51 . 87.58(15) yes
O40 . Mn3 . N33 . 167.40(19) yes
O51 . Mn3 . N33 . 83.10(16) yes
Tb2 . Mn4 . Mn5 . 65.63(2) yes
Tb2 . Mn4 . O3 . 38.74(10) yes
Mn5 . Mn4 . O3 . 36.57(9) yes
Tb2 . Mn4 . O34 . 43.83(10) yes
Mn5 . Mn4 . O34 . 108.21(10) yes
O3 . Mn4 . O34 . 81.38(14) yes
Tb2 . Mn4 . O82 . 87.05(13) yes
Mn5 . Mn4 . O82 . 65.40(12) yes
O3 . Mn4 . O82 . 91.85(16) yes
O34 . Mn4 . O82 . 95.47(16) yes
Tb2 . Mn4 . O88 . 110.73(9) yes
Mn5 . Mn4 . O88 . 48.78(9) yes
O3 . Mn4 . O88 . 72.94(13) yes
O34 . Mn4 . O88 . 154.31(14) yes
O82 . Mn4 . O88 . 84.85(15) yes
Tb2 . Mn4 . N19 . 105.63(13) yes
Mn5 . Mn4 . N19 . 112.68(14) yes
O3 . Mn4 . N19 . 93.60(17) yes
O34 . Mn4 . N19 . 98.81(16) yes
O82 . Mn4 . N19 . 165.33(18) yes
Tb2 . Mn4 . O23 . 144.36(13) yes
Mn5 . Mn4 . O23 . 141.22(13) yes
O3 . Mn4 . O23 . 176.87(17) yes
O34 . Mn4 . O23 . 101.74(17) yes
O82 . Mn4 . O23 . 88.07(17) yes
O88 . Mn4 . N19 . 83.75(16) yes
O88 . Mn4 . O23 . 103.94(16) yes
N19 . Mn4 . O23 . 85.75(18) yes
Mn4 . Mn5 . Tb1 . 70.31(2) yes
Mn4 . Mn5 . Mn6 . 123.53(3) yes
Tb1 . Mn5 . Mn6 . 66.79(2) yes
Mn4 . Mn5 . O3 . 37.34(11) yes
Tb1 . Mn5 . O3 . 40.12(11) yes
Mn6 . Mn5 . O3 . 86.91(11) yes
Mn4 . Mn5 . O6 . 106.86(10) yes
Tb1 . Mn5 . O6 . 87.62(9) yes
Mn6 . Mn5 . O6 . 38.53(9) yes
O3 . Mn5 . O6 . 82.51(14) yes
Mn4 . Mn5 . O8 . 114.72(10) yes
Tb1 . Mn5 . O8 . 46.15(10) yes
Mn6 . Mn5 . O8 . 48.49(10) yes
O3 . Mn5 . O8 . 85.74(15) yes
O6 . Mn5 . O8 . 86.52(14) yes
Mn4 . Mn5 . O77 . 138.83(13) yes
Tb1 . Mn5 . O77 . 138.56(13) yes
Mn6 . Mn5 . O77 . 97.49(13) yes
O3 . Mn5 . O77 . 174.01(15) yes
O6 . Mn5 . O77 . 103.46(15) yes
Mn4 . Mn5 . O88 . 54.26(10) yes
Tb1 . Mn5 . O88 . 80.37(9) yes
Mn6 . Mn5 . O88 . 142.87(10) yes
O3 . Mn5 . O88 . 78.16(14) yes
O6 . Mn5 . O88 . 160.21(14) yes
Mn4 . Mn5 . N81 . 63.56(13) yes
Tb1 . Mn5 . N81 . 132.16(13) yes
Mn6 . Mn5 . N81 . 132.02(14) yes
O3 . Mn5 . N81 . 92.61(17) yes
O6 . Mn5 . N81 . 93.81(17) yes
O8 . Mn5 . O77 . 94.11(17) yes
O8 . Mn5 . O88 . 96.18(15) yes
O77 . Mn5 . O88 . 95.91(15) yes
O8 . Mn5 . N81 . 178.27(17) yes
O77 . Mn5 . N81 . 87.46(19) yes
O88 . Mn5 . N81 . 82.95(17) yes
Mn1 . Mn6 . Tb2 . 67.20(2) yes
Mn1 . Mn6 . Mn5 . 120.13(3) yes
Tb2 . Mn6 . Mn5 . 65.81(2) yes
Mn1 . Mn6 . O6 . 113.03(12) yes
Tb2 . Mn6 . O6 . 46.78(11) yes
Mn5 . Mn6 . O6 . 45.23(11) yes
Mn1 . Mn6 . O8 . 105.17(9) yes
Tb2 . Mn6 . O8 . 85.90(9) yes
Mn5 . Mn6 . O8 . 37.97(10) yes
O6 . Mn6 . O8 . 82.73(14) yes
Mn1 . Mn6 . O10 . 35.38(11) yes
Tb2 . Mn6 . O10 . 39.85(11) yes
Mn5 . Mn6 . O10 . 85.07(11) yes
O6 . Mn6 . O10 . 85.52(15) yes
O8 . Mn6 . O10 . 80.18(13) yes
Mn1 . Mn6 . O59 . 145.90(13) yes
Tb2 . Mn6 . O59 . 138.36(13) yes
Mn5 . Mn6 . O59 . 93.79(13) yes
O6 . Mn6 . O59 . 92.69(17) yes
O8 . Mn6 . O59 . 99.79(15) yes
Mn1 . Mn6 . O70 . 62.70(9) yes
Tb2 . Mn6 . O70 . 82.66(10) yes
Mn5 . Mn6 . O70 . 140.01(11) yes
O6 . Mn6 . O70 . 95.28(15) yes
O8 . Mn6 . O70 . 165.91(13) yes
Mn1 . Mn6 . N55 . 68.62(13) yes
Tb2 . Mn6 . N55 . 133.27(14) yes
Mn5 . Mn6 . N55 . 129.00(13) yes
O6 . Mn6 . N55 . 174.22(18) yes
O8 . Mn6 . N55 . 91.49(16) yes
O10 . Mn6 . O59 . 178.20(17) yes
O10 . Mn6 . O70 . 85.76(14) yes
O59 . Mn6 . O70 . 94.23(16) yes
O10 . Mn6 . N55 . 93.72(17) yes
O59 . Mn6 . N55 . 88.08(18) yes
O70 . Mn6 . N55 . 90.38(17) yes
Tb2 . O3 . Tb1 . 93.18(11) yes
Tb2 . O3 . Mn4 . 111.38(16) yes
Tb1 . O3 . Mn4 . 122.42(16) yes
Tb2 . O3 . Mn5 . 114.34(15) yes
Tb1 . O3 . Mn5 . 109.42(16) yes
Mn4 . O3 . Mn5 . 106.09(16) yes
Tb2 . O6 . Mn5 . 96.79(13) yes
Tb2 . O6 . Mn6 . 100.13(15) yes
Mn5 . O6 . Mn6 . 96.24(16) yes
Tb2 . O6 . C76 . 121.9(3) yes
Mn5 . O6 . C76 . 118.1(3) yes
Mn6 . O6 . C76 . 118.6(3) yes
Tb1 . O8 . Mn6 . 96.08(12) yes
Tb1 . O8 . Mn5 . 101.40(14) yes
Mn6 . O8 . Mn5 . 93.55(14) yes
Tb1 . O8 . C9 . 122.4(3) yes
Mn6 . O8 . C9 . 118.7(3) yes
Mn5 . O8 . C9 . 119.0(3) yes
Tb1 . O10 . Tb2 . 93.16(12) yes
Tb1 . O10 . Mn1 . 110.55(15) yes
Tb2 . O10 . Mn1 . 117.24(15) yes
Tb1 . O10 . Mn6 . 116.19(15) yes
Tb2 . O10 . Mn6 . 109.82(15) yes
Mn1 . O10 . Mn6 . 109.37(17) yes
Tb2 . O12 . Mn1 . 96.72(12) yes
Tb2 . O12 . Mn2 . 100.65(14) yes
Mn1 . O12 . Mn2 . 92.59(15) yes
Tb2 . O12 . C53 . 124.1(3) yes
Mn1 . O12 . C53 . 115.8(3) yes
Mn2 . O12 . C53 . 120.5(3) yes
Mn2 . O14 . Tb1 . 97.73(13) yes
Mn2 . O14 . Mn1 . 94.90(16) yes
Tb1 . O14 . Mn1 . 100.23(14) yes
Mn2 . O14 . C15 . 115.8(3) yes
Tb1 . O14 . C15 . 123.4(3) yes
Mn1 . O14 . C15 . 119.3(3) yes
Tb1 . O16 . Tb2 . 92.82(12) yes
Tb1 . O16 . Mn2 . 114.53(16) yes
Tb2 . O16 . Mn2 . 109.34(16) yes
Tb1 . O16 . Mn3 . 109.19(16) yes
Tb2 . O16 . Mn3 . 125.13(17) yes
Mn2 . O16 . Mn3 . 105.78(17) yes
Mn3 . O18 . Tb1 . 102.43(14) yes
Mn3 . O18 . N19 . 115.1(3) yes
Tb1 . O18 . N19 . 118.3(3) yes
Mn3 . O29 . C30 . 122.1(4) yes
Tb2 . O34 . Mn4 . 100.72(14) yes
Tb2 . O34 . N33 . 118.2(3) yes
Mn4 . O34 . N33 . 114.5(3) yes
Mn3 . O40 . N41 . 113.7(3) yes
Mn2 . O45 . C44 . 134.1(4) yes
Mn2 . O51 . Mn3 . 74.74(12) yes
Mn2 . O51 . C52 . 121.9(4) yes
Mn3 . O51 . C52 . 136.7(5) yes
Mn2 . O51 . H510 . 94.9 no
Mn3 . O51 . H510 . 93.8 no
C52 . O51 . H510 . 121.1 no
Mn1 . O54 . N55 . 113.1(3) yes
Mn6 . O59 . C58 . 129.5(4) yes
Mn1 . O65 . C66 . 131.0(4) yes
Mn6 . O70 . N69 . 113.3(3) yes
Mn5 . O77 . C78 . 127.9(4) yes
Mn4 . O82 . N81 . 116.5(3) yes
Mn5 . O88 . Mn4 . 76.96(12) yes
Mn5 . O88 . C89 . 129.9(4) yes
Mn4 . O88 . C89 . 120.7(4) yes
Mn5 . O88 . H880 . 93.3 no
Mn4 . O88 . H880 . 96.0 no
C89 . O88 . H880 . 126.3 no
Tb2 . O90 . C91 . 136.3(4) yes
Tb2 . O94 . C93 . 132.2(4) yes
Tb2 . O97 . C98 . 137.5(4) yes
Tb2 . O97 . H970 . 101.8 no
C98 . O97 . H970 . 119.7 no
Tb1 . O99 . C100 . 136.0(4) yes
Tb1 . O103 . C102 . 133.1(4) yes
C2 . O106 . Tb1 . 140.6(5) yes
C2 . O106 . H1060 . 115.6 no
Tb1 . O106 . H1060 . 102.2 no
O18 . N19 . Mn4 . 114.6(3) yes
O18 . N19 . C20 . 116.4(4) yes
Mn4 . N19 . C20 . 129.0(4) yes
Mn4 . O23 . C22 . 123.9(4) yes
O34 . N33 . Mn3 . 114.2(3) yes
O34 . N33 . C32 . 116.2(5) yes
Mn3 . N33 . C32 . 129.0(4) yes
O40 . N41 . Mn2 . 113.2(3) yes
O40 . N41 . C42 . 115.8(5) yes
Mn2 . N41 . C42 . 130.9(4) yes
O54 . N55 . Mn6 . 113.9(3) yes
O54 . N55 . C56 . 116.7(5) yes
Mn6 . N55 . C56 . 129.4(4) yes
O70 . N69 . Mn1 . 112.6(3) yes
O70 . N69 . C68 . 116.5(4) yes
Mn1 . N69 . C68 . 130.2(4) yes
O82 . N81 . Mn5 . 113.6(3) yes
O82 . N81 . C80 . 116.5(5) yes
Mn5 . N81 . C80 . 129.7(4) yes
O8 . C9 . H90 . 109.4 no
O8 . C9 . H91 . 109.6 no
H90 . C9 . H91 . 109.5 no
O8 . C9 . H92 . 109.5 no
H90 . C9 . H92 . 109.5 no
H91 . C9 . H92 . 109.5 no
O14 . C15 . H150 . 109.5 no
O14 . C15 . H151 . 109.5 no
H150 . C15 . H151 . 109.5 no
O14 . C15 . H152 . 109.5 no
H150 . C15 . H152 . 109.5 no
H151 . C15 . H152 . 109.5 no
N19 . C20 . C21 . 118.6(5) yes
N19 . C20 . C28 . 120.4(5) yes
C21 . C20 . C28 . 121.0(5) yes
C20 . C21 . C22 . 121.7(5) yes
C20 . C21 . C27 . 119.4(5) yes
C22 . C21 . C27 . 118.8(5) yes
C21 . C22 . O23 . 122.2(5) yes
C21 . C22 . C24 . 119.0(5) yes
O23 . C22 . C24 . 118.8(5) yes
C22 . C24 . C25 . 120.7(6) yes
C22 . C24 . H241 . 119.6 no
C25 . C24 . H241 . 119.7 no
C24 . C25 . C26 . 120.2(6) yes
C24 . C25 . H251 . 119.9 no
C26 . C25 . H251 . 119.9 no
C25 . C26 . C27 . 119.8(6) yes
C25 . C26 . H261 . 120.1 no
C27 . C26 . H261 . 120.1 no
C21 . C27 . C26 . 121.2(6) yes
C21 . C27 . H271 . 119.4 no
C26 . C27 . H271 . 119.4 no
C20 . C28 . H281 . 109.4 no
C20 . C28 . H282 . 109.4 no
H281 . C28 . H282 . 109.5 no
C20 . C28 . H283 . 109.5 no
H281 . C28 . H283 . 109.5 no
H282 . C28 . H283 . 109.5 no
O29 . C30 . C31 . 122.4(5) yes
O29 . C30 . C39 . 118.5(6) yes
C31 . C30 . C39 . 119.1(6) yes
C30 . C31 . C32 . 121.0(6) yes
C30 . C31 . C36 . 117.7(6) yes
C32 . C31 . C36 . 121.3(6) yes
C31 . C32 . N33 . 118.5(5) yes
C31 . C32 . C35 . 121.9(5) yes
N33 . C32 . C35 . 119.6(5) yes
C32 . C35 . H351 . 109.4 no
C32 . C35 . H352 . 109.5 no
H351 . C35 . H352 . 109.5 no
C32 . C35 . H353 . 109.5 no
H351 . C35 . H353 . 109.5 no
H352 . C35 . H353 . 109.5 no
C31 . C36 . C37 . 123.6(7) yes
C31 . C36 . H361 . 118.2 no
C37 . C36 . H361 . 118.2 no
C36 . C37 . C38 . 117.7(7) yes
C36 . C37 . H371 . 121.1 no
C38 . C37 . H371 . 121.2 no
C37 . C38 . C39 . 120.2(6) yes
C37 . C38 . H381 . 119.8 no
C39 . C38 . H381 . 119.9 no
C38 . C39 . C30 . 121.5(7) yes
C38 . C39 . H391 . 119.2 no
C30 . C39 . H391 . 119.3 no
N41 . C42 . C50 . 118.2(6) yes
N41 . C42 . C43 . 121.3(6) yes
C50 . C42 . C43 . 120.4(6) yes
C42 . C50 . H501 . 109.4 no
C42 . C50 . H502 . 109.5 no
H501 . C50 . H502 . 109.5 no
C42 . C50 . H503 . 109.5 no
H501 . C50 . H503 . 109.5 no
H502 . C50 . H503 . 109.5 no
O51 . C52 . H520 . 110.0 no
O51 . C52 . H521 . 108.8 no
H520 . C52 . H521 . 109.5 no
O51 . C52 . H522 . 109.6 no
H520 . C52 . H522 . 109.5 no
H521 . C52 . H522 . 109.5 no
O12 . C53 . H530 . 109.3 no
O12 . C53 . H531 . 109.4 no
H530 . C53 . H531 . 109.5 no
O12 . C53 . H532 . 109.6 no
H530 . C53 . H532 . 109.5 no
H531 . C53 . H532 . 109.5 no
N55 . C56 . C57 . 120.1(6) yes
N55 . C56 . C64 . 119.0(6) yes
C57 . C56 . C64 . 120.9(6) yes
C56 . C57 . C58 . 122.0(5) yes
C56 . C57 . C63 . 120.4(6) yes
C58 . C57 . C63 . 117.5(6) yes
C57 . C58 . O59 . 123.7(5) yes
C57 . C58 . C60 . 118.6(6) yes
O59 . C58 . C60 . 117.7(6) yes
C58 . C60 . C61 . 123.3(7) yes
C58 . C60 . H601 . 118.4 no
C61 . C60 . H601 . 118.3 no
C60 . C61 . C62 . 119.3(7) yes
C60 . C61 . H611 . 120.4 no
C62 . C61 . H611 . 120.3 no
C61 . C62 . C63 . 118.9(6) yes
C61 . C62 . H621 . 120.6 no
C63 . C62 . H621 . 120.5 no
C57 . C63 . C62 . 122.3(7) yes
C57 . C63 . H631 . 118.9 no
C62 . C63 . H631 . 118.8 no
C56 . C64 . H641 . 109.5 no
C56 . C64 . H642 . 109.5 no
H641 . C64 . H642 . 109.5 no
C56 . C64 . H643 . 109.4 no
H641 . C64 . H643 . 109.5 no
H642 . C64 . H643 . 109.5 no
O65 . C66 . C67 . 124.8(5) yes
O65 . C66 . C75 . 116.9(5) yes
C67 . C66 . C75 . 118.3(6) yes
C66 . C67 . C68 . 121.5(5) yes
C66 . C67 . C72 . 119.1(6) yes
C68 . C67 . C72 . 119.4(5) yes
C67 . C68 . N69 . 121.2(5) yes
C67 . C68 . C71 . 120.2(5) yes
N69 . C68 . C71 . 118.6(5) yes
C68 . C71 . H711 . 109.5 no
C68 . C71 . H712 . 109.4 no
H711 . C71 . H712 . 109.5 no
C68 . C71 . H713 . 109.5 no
H711 . C71 . H713 . 109.5 no
H712 . C71 . H713 . 109.5 no
C67 . C72 . C73 . 121.4(6) yes
C67 . C72 . H721 . 119.2 no
C73 . C72 . H721 . 119.4 no
C72 . C73 . C74 . 118.9(6) yes
C72 . C73 . H731 . 120.5 no
C74 . C73 . H731 . 120.6 no
C73 . C74 . C75 . 121.0(6) yes
C73 . C74 . H741 . 119.5 no
C75 . C74 . H741 . 119.5 no
C66 . C75 . C74 . 121.3(6) yes
C66 . C75 . H751 . 119.4 no
C74 . C75 . H751 . 119.4 no
O6 . C76 . H760 . 109.5 no
O6 . C76 . H761 . 109.4 no
H760 . C76 . H761 . 109.5 no
O6 . C76 . H762 . 109.4 no
H760 . C76 . H762 . 109.5 no
H761 . C76 . H762 . 109.5 no
O77 . C78 . C79 . 122.7(5) yes
O77 . C78 . C87 . 116.9(6) yes
C79 . C78 . C87 . 120.1(6) yes
C78 . C79 . C80 . 122.7(6) yes
C78 . C79 . C84 . 117.4(6) yes
C80 . C79 . C84 . 119.8(6) yes
C79 . C80 . N81 . 119.8(6) yes
C79 . C80 . C83 . 120.3(6) yes
N81 . C80 . C83 . 119.8(6) yes
C80 . C83 . H831 . 109.5 no
C80 . C83 . H832 . 109.4 no
H831 . C83 . H832 . 109.5 no
C80 . C83 . H833 . 109.5 no
H831 . C83 . H833 . 109.5 no
H832 . C83 . H833 . 109.5 no
C79 . C84 . C85 . 120.9(7) yes
C79 . C84 . H841 . 119.5 no
C85 . C84 . H841 . 119.6 no
C84 . C85 . C86 . 121.3(7) yes
C84 . C85 . H851 . 119.3 no
C86 . C85 . H851 . 119.4 no
C85 . C86 . C87 . 119.9(7) yes
C85 . C86 . H861 . 120.1 no
C87 . C86 . H861 . 120.0 no
C78 . C87 . C86 . 120.0(7) yes
C78 . C87 . H871 . 119.9 no
C86 . C87 . H871 . 120.1 no
O88 . C89 . H890 . 109.9 no
O88 . C89 . H891 . 109.7 no
H890 . C89 . H891 . 109.5 no
O88 . C89 . H892 . 108.7 no
H890 . C89 . H892 . 109.5 no
H891 . C89 . H892 . 109.5 no
O90 . C91 . C92 . 123.9(6) yes
O90 . C91 . C96 . 116.6(5) yes
C92 . C91 . C96 . 119.5(6) yes
C91 . C92 . C93 . 126.4(6) yes
C91 . C92 . H921 . 116.8 no
C93 . C92 . H921 . 116.7 no
C92 . C93 . O94 . 124.7(6) yes
C92 . C93 . C95 . 118.5(6) yes
O94 . C93 . C95 . 116.7(6) yes
C93 . C95 . H951 . 109.5 no
C93 . C95 . H952 . 109.5 no
H951 . C95 . H952 . 109.5 no
C93 . C95 . H953 . 109.4 no
H951 . C95 . H953 . 109.5 no
H952 . C95 . H953 . 109.5 no
C91 . C96 . H961 . 109.5 no
C91 . C96 . H962 . 109.5 no
H961 . C96 . H962 . 109.5 no
C91 . C96 . H963 . 109.4 no
H961 . C96 . H963 . 109.5 no
H962 . C96 . H963 . 109.5 no
O97 . C98 . H980 . 109.6 no
O97 . C98 . H981 . 109.3 no
H980 . C98 . H981 . 109.5 no
O97 . C98 . H982 . 109.4 no
H980 . C98 . H982 . 109.5 no
H981 . C98 . H982 . 109.5 no
O99 . C100 . C101 . 123.2(6) yes
O99 . C100 . C105 . 115.0(6) yes
C101 . C100 . C105 . 121.7(6) yes
C100 . C101 . C102 . 128.0(6) yes
C100 . C101 . H1011 . 116.0 no
C102 . C101 . H1011 . 116.0 no
C101 . C102 . O103 . 124.7(6) yes
C101 . C102 . C104 . 120.2(6) yes
O103 . C102 . C104 . 115.0(5) yes
C102 . C104 . H1041 . 109.3 no
C102 . C104 . H1042 . 109.5 no
H1041 . C104 . H1042 . 109.5 no
C102 . C104 . H1043 . 109.6 no
H1041 . C104 . H1043 . 109.5 no
H1042 . C104 . H1043 . 109.5 no
C100 . C105 . H1051 . 109.5 no
C100 . C105 . H1052 . 109.4 no
H1051 . C105 . H1052 . 109.5 no
C100 . C105 . H1053 . 109.5 no
H1051 . C105 . H1053 . 109.5 no
H1052 . C105 . H1053 . 109.5 no
C481 . C491 . C43 . 123.4(13) yes
C481 . C491 . H4911 . 118.3 no
C43 . C491 . H4911 . 118.2 no
C491 . C481 . C471 . 120.0(13) yes
C491 . C481 . H4811 . 120.0 no
C471 . C481 . H4811 . 120.0 no
C481 . C471 . C461 . 117.8(14) yes
C481 . C471 . H4711 . 121.0 no
C461 . C471 . H4711 . 121.2 no
C471 . C461 . C44 . 122.7(14) yes
C471 . C461 . H4611 . 118.5 no
C44 . C461 . H4611 . 118.7 no
C461 . C44 . O45 . 117.3(8) yes
C461 . C44 . C43 . 118.6(9) yes
O45 . C44 . C43 . 123.2(6) yes
C42 . C43 . C44 . 121.8(6) yes
C42 . C43 . C491 . 120.7(8) yes
C44 . C43 . C491 . 116.9(8) yes
C43 . C490 . C480 . 119.6(14) yes
C43 . C490 . H4901 . 120.3 no
C480 . C490 . H4901 . 120.1 no
C490 . C480 . C470 . 119.2(16) yes
C490 . C480 . H4801 . 120.3 no
C470 . C480 . H4801 . 120.4 no
C480 . C470 . C460 . 120.5(16) yes
C480 . C470 . H4701 . 119.6 no
C460 . C470 . H4701 . 119.9 no
C470 . C460 . C44 . 123.0(16) yes
C470 . C460 . H4601 . 118.5 no
C44 . C460 . H4601 . 118.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 . H10 . 0.850 no
O1 . H1 . 0.850 no
C2 . C1 . 1.508(13) yes
C2 . O106 . 1.505(11) yes
C2 . H21 . 0.950 no
C2 . H22 . 0.950 no
C1 . H11 . 0.950 no
C1 . H12 . 0.950 no
C1 . H13 . 0.950 no
Tb1 . Tb2 . 3.4986(5) yes
Tb1 . Mn1 . 3.5573(10) yes
Tb1 . Mn3 . 3.5652(9) yes
Tb1 . Mn5 . 3.5139(9) yes
Tb1 . O3 . 2.401(3) yes
Tb1 . O8 . 2.585(3) yes
Tb1 . O10 . 2.414(3) yes
Tb1 . O14 . 2.648(4) yes
Tb1 . O16 . 2.455(4) yes
Tb1 . O18 . 2.461(4) yes
Tb1 . O99 . 2.311(4) yes
Tb1 . O103 . 2.387(4) yes
Tb1 . O106 . 2.413(5) yes
Tb2 . Mn2 . 3.5027(9) yes
Tb2 . Mn4 . 3.5937(10) yes
Tb2 . Mn6 . 3.5264(9) yes
Tb2 . O3 . 2.415(3) yes
Tb2 . O6 . 2.610(4) yes
Tb2 . O10 . 2.402(3) yes
Tb2 . O12 . 2.596(4) yes
Tb2 . O16 . 2.375(3) yes
Tb2 . O34 . 2.533(4) yes
Tb2 . O90 . 2.313(4) yes
Tb2 . O94 . 2.373(4) yes
Tb2 . O97 . 2.420(4) yes
Mn1 . Mn2 . 3.0809(12) yes
Mn1 . Mn6 . 3.0941(12) yes
Mn1 . O10 . 1.899(3) yes
Mn1 . O12 . 2.324(4) yes
Mn1 . O14 . 1.951(4) yes
Mn1 . O54 . 2.196(4) yes
Mn1 . O65 . 1.869(4) yes
Mn1 . N69 . 2.030(5) yes
Mn2 . Mn3 . 3.0360(13) yes
Mn2 . O12 . 1.920(3) yes
Mn2 . O14 . 2.224(4) yes
Mn2 . O16 . 1.906(4) yes
Mn2 . O45 . 1.849(4) yes
Mn2 . O51 . 2.323(4) yes
Mn2 . N41 . 2.003(4) yes
Mn3 . O16 . 1.901(4) yes
Mn3 . O18 . 2.103(4) yes
Mn3 . O29 . 1.875(4) yes
Mn3 . O40 . 1.923(4) yes
Mn3 . O51 . 2.660(4) yes
Mn3 . N33 . 2.015(5) yes
Mn4 . Mn5 . 3.0460(12) yes
Mn4 . O3 . 1.923(4) yes
Mn4 . O34 . 2.121(4) yes
Mn4 . O82 . 1.925(4) yes
Mn4 . O88 . 2.538(4) yes
Mn4 . N19 . 1.999(4) yes
Mn4 . O23 . 1.869(4) yes
Mn5 . Mn6 . 3.1213(12) yes
Mn5 . O3 . 1.889(3) yes
Mn5 . O6 . 2.229(4) yes
Mn5 . O8 . 1.924(4) yes
Mn5 . O77 . 1.859(3) yes
Mn5 . O88 . 2.352(4) yes
Mn5 . N81 . 2.018(5) yes
Mn6 . O6 . 1.956(4) yes
Mn6 . O8 . 2.342(4) yes
Mn6 . O10 . 1.893(3) yes
Mn6 . O59 . 1.846(3) yes
Mn6 . O70 . 2.167(4) yes
Mn6 . N55 . 2.024(5) yes
O6 . C76 . 1.435(6) yes
O8 . C9 . 1.452(6) yes
O12 . C53 . 1.435(6) yes
O14 . C15 . 1.425(6) yes
O18 . N19 . 1.370(5) yes
O29 . C30 . 1.346(7) yes
O34 . N33 . 1.376(5) yes
O40 . N41 . 1.361(6) yes
O45 . C44 . 1.302(7) yes
O51 . C52 . 1.439(7) yes
O51 . H510 . 0.868 no
O54 . N55 . 1.379(6) yes
O59 . C58 . 1.319(7) yes
O65 . C66 . 1.332(7) yes
O70 . N69 . 1.366(5) yes
O77 . C78 . 1.338(7) yes
O82 . N81 . 1.356(6) yes
O88 . C89 . 1.468(7) yes
O88 . H880 . 0.868 no
O90 . C91 . 1.269(7) yes
O94 . C93 . 1.268(7) yes
O97 . C98 . 1.404(6) yes
O97 . H970 . 0.850 no
O99 . C100 . 1.292(7) yes
O103 . C102 . 1.273(6) yes
O106 . H1060 . 0.850 no
N19 . C20 . 1.295(7) yes
O23 . C22 . 1.342(6) yes
N33 . C32 . 1.293(7) yes
N41 . C42 . 1.302(7) yes
N55 . C56 . 1.302(7) yes
N69 . C68 . 1.279(7) yes
N81 . C80 . 1.299(7) yes
C9 . H90 . 0.950 no
C9 . H91 . 0.950 no
C9 . H92 . 0.950 no
C15 . H150 . 0.950 no
C15 . H151 . 0.950 no
C15 . H152 . 0.950 no
C20 . C21 . 1.472(7) yes
C20 . C28 . 1.489(7) yes
C21 . C22 . 1.407(7) yes
C21 . C27 . 1.398(8) yes
C22 . C24 . 1.395(8) yes
C24 . C25 . 1.381(8) yes
C24 . H241 . 0.950 no
C25 . C26 . 1.380(9) yes
C25 . H251 . 0.950 no
C26 . C27 . 1.372(8) yes
C26 . H261 . 0.950 no
C27 . H271 . 0.950 no
C28 . H281 . 0.950 no
C28 . H282 . 0.950 no
C28 . H283 . 0.950 no
C30 . C31 . 1.406(8) yes
C30 . C39 . 1.374(8) yes
C31 . C32 . 1.478(8) yes
C31 . C36 . 1.385(8) yes
C32 . C35 . 1.501(8) yes
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C35 . H353 . 0.950 no
C36 . C37 . 1.373(9) yes
C36 . H361 . 0.950 no
C37 . C38 . 1.378(9) yes
C37 . H371 . 0.950 no
C38 . C39 . 1.388(9) yes
C38 . H381 . 0.950 no
C39 . H391 . 0.950 no
C42 . C50 . 1.502(8) yes
C42 . C43 . 1.454(9) yes
C50 . H501 . 0.950 no
C50 . H502 . 0.950 no
C50 . H503 . 0.950 no
C52 . H520 . 0.950 no
C52 . H521 . 0.950 no
C52 . H522 . 0.950 no
C53 . H530 . 0.950 no
C53 . H531 . 0.950 no
C53 . H532 . 0.950 no
C56 . C57 . 1.470(9) yes
C56 . C64 . 1.486(9) yes
C57 . C58 . 1.418(8) yes
C57 . C63 . 1.402(8) yes
C58 . C60 . 1.393(8) yes
C60 . C61 . 1.337(9) yes
C60 . H601 . 0.950 no
C61 . C62 . 1.413(10) yes
C61 . H611 . 0.950 no
C62 . C63 . 1.375(9) yes
C62 . H621 . 0.950 no
C63 . H631 . 0.950 no
C64 . H641 . 0.950 no
C64 . H642 . 0.950 no
C64 . H643 . 0.950 no
C66 . C67 . 1.405(8) yes
C66 . C75 . 1.400(8) yes
C67 . C68 . 1.478(8) yes
C67 . C72 . 1.405(8) yes
C68 . C71 . 1.508(7) yes
C71 . H711 . 0.950 no
C71 . H712 . 0.950 no
C71 . H713 . 0.950 no
C72 . C73 . 1.384(8) yes
C72 . H721 . 0.950 no
C73 . C74 . 1.372(9) yes
C73 . H731 . 0.950 no
C74 . C75 . 1.374(8) yes
C74 . H741 . 0.950 no
C75 . H751 . 0.950 no
C76 . H760 . 0.950 no
C76 . H761 . 0.950 no
C76 . H762 . 0.950 no
C78 . C79 . 1.414(9) yes
C78 . C87 . 1.403(8) yes
C79 . C80 . 1.458(9) yes
C79 . C84 . 1.405(8) yes
C80 . C83 . 1.484(9) yes
C83 . H831 . 0.950 no
C83 . H832 . 0.950 no
C83 . H833 . 0.950 no
C84 . C85 . 1.386(9) yes
C84 . H841 . 0.950 no
C85 . C86 . 1.354(10) yes
C85 . H851 . 0.950 no
C86 . C87 . 1.395(9) yes
C86 . H861 . 0.950 no
C87 . H871 . 0.950 no
C89 . H890 . 0.950 no
C89 . H891 . 0.950 no
C89 . H892 . 0.950 no
C91 . C92 . 1.388(8) yes
C91 . C96 . 1.502(8) yes
C92 . C93 . 1.394(9) yes
C92 . H921 . 0.950 no
C93 . C95 . 1.512(8) yes
C95 . H951 . 0.950 no
C95 . H952 . 0.950 no
C95 . H953 . 0.950 no
C96 . H961 . 0.950 no
C96 . H962 . 0.950 no
C96 . H963 . 0.950 no
C98 . H980 . 0.950 no
C98 . H981 . 0.950 no
C98 . H982 . 0.950 no
C100 . C101 . 1.385(9) yes
C100 . C105 . 1.498(8) yes
C101 . C102 . 1.365(8) yes
C101 . H1011 . 0.950 no
C102 . C104 . 1.504(8) yes
C104 . H1041 . 0.950 no
C104 . H1042 . 0.950 no
C104 . H1043 . 0.950 no
C105 . H1051 . 0.950 no
C105 . H1052 . 0.950 no
C105 . H1053 . 0.950 no
C491 . C481 . 1.357(19) yes
C491 . C43 . 1.427(16) yes
C491 . H4911 . 0.950 no
C481 . C471 . 1.433(19) yes
C481 . H4811 . 0.950 no
C471 . C461 . 1.39(2) yes
C471 . H4711 . 0.950 no
C461 . C44 . 1.426(18) yes
C461 . H4611 . 0.950 no
C44 . C43 . 1.428(9) yes
C490 . C480 . 1.43(2) yes
C490 . H4901 . 0.950 no
C480 . C470 . 1.35(2) yes
C480 . H4801 . 0.950 no
C470 . C460 . 1.41(2) yes
C470 . H4701 . 0.950 no
C460 . H4601 . 0.950 no
