#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/58/7015845.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_7015845
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        'Guillaume Rigaux'
_chemical_formula_moiety
'[Gd2Mn6O3(OMe)4(Et-sao)6(acac)2(MeOH)4].0.7MeCN'
_chemical_formula_sum            'C73.4 H98.1 Gd2 Mn6 N6.7 O27'
_chemical_formula_weight         2150.39
_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             11-03-09
_audit_creation_method           CRYSTALS_ver_14.05
_cell_angle_alpha                90
_cell_angle_beta                 117.7884(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.3789(3)
_cell_length_b                   14.04530(13)
_cell_length_c                   25.8211(3)
_cell_measurement_reflns_used    27749
_cell_measurement_temperature    100
_cell_measurement_theta_max      73
_cell_measurement_theta_min      2
_cell_volume                     8463.43(19)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_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    'Shelxs Sheldrick'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.092
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            83524
_diffrn_reflns_theta_full        70.434
_diffrn_reflns_theta_max         73.368
_diffrn_reflns_theta_min         1.893
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.659
_exptl_absorpt_correction_T_max  0.4136
_exptl_absorpt_correction_T_min  0.2905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4317.600
_exptl_crystal_recrystallization_method
;
diffusion of hexane into MeOH solution
;
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.56
_refine_diff_density_min         -1.47
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1801
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1039
_refine_ls_number_reflns         16707
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.0072174
_refine_ls_shift/su_mean         1.7566460
_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:
585. 577. 198.
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0774
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0774
_reflns_limit_h_max              28
_reflns_limit_h_min              -32
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                11881
_reflns_number_total             16710
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_r_factor_ref   0.0752
_oxford_refine_ls_scale          1.0309(11)
_oxford_reflns_number_all        16707
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title eb0067
_cod_data_source_file            c1dt10154d.txt
_cod_data_source_block           eb0067
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        'C73.40 H98.10 Gd2 Mn6 N6.70 O27'
_cod_database_code               7015845
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
Mn1 Mn 0.29788(4) 0.37830(7) 0.12158(4) 0.0178 1.0000 Uani . . . . . . .
Mn2 Mn 0.35980(4) 0.51377(7) 0.07472(4) 0.0167 1.0000 Uani . . . . . . .
Mn3 Mn 0.19662(4) 0.45227(7) 0.13809(4) 0.0187 1.0000 Uani . . . . . . .
Mn4 Mn 0.30488(4) 0.69239(7) 0.00421(4) 0.0187 1.0000 Uani . . . . . . .
Mn5 Mn 0.13005(4) 0.63355(7) 0.07140(4) 0.0173 1.0000 Uani . . . . . . .
Mn6 Mn 0.18265(4) 0.78598(7) 0.02586(4) 0.0188 1.0000 Uani . . . . . . .
Gd1 Gd 0.203278(15) 0.52249(3) 0.003758(15) 0.0131 1.0000 Uani . . . . . . .
Gd2 Gd 0.286872(15) 0.63758(3) 0.137918(15) 0.0128 1.0000 Uani . . . . . . .
O13 O 0.24703(16) 0.4812(3) 0.10627(15) 0.0211 1.0000 Uani . . . . . . .
O24 O 0.29669(17) 0.5986(3) 0.05313(17) 0.0223 1.0000 Uani . . . . . . .
O56 O 0.19110(16) 0.6583(3) 0.05343(17) 0.0230 1.0000 Uani . . . . . . .
O11 O 0.35287(19) 0.2870(3) 0.13537(18) 0.0329 1.0000 Uani . . . . . . .
C11 C 0.3799(3) 0.2264(5) 0.1785(3) 0.0308 1.0000 Uani . . . . . . .
C21 C 0.3741(3) 0.2220(5) 0.2305(3) 0.0283 1.0000 Uani . . . . . . .
C31 C 0.4051(3) 0.1526(5) 0.2724(3) 0.0338 1.0000 Uani . . . . . . .
C41 C 0.4415(3) 0.0907(5) 0.2651(3) 0.0352 1.0000 Uani . . . . . . .
C51 C 0.4477(3) 0.0938(5) 0.2143(3) 0.0361 1.0000 Uani . . . . . . .
C61 C 0.4176(3) 0.1621(4) 0.1725(3) 0.0287 1.0000 Uani . . . . . . .
C211 C 0.3364(3) 0.2880(5) 0.2406(3) 0.0298 1.0000 Uani . . . . . . .
N221 N 0.3075(2) 0.3557(4) 0.2035(2) 0.0268 1.0000 Uani . . . . . . .
O231 O 0.27521(19) 0.4144(3) 0.21830(18) 0.0291 1.0000 Uani . . . . . . .
C241 C 0.3320(4) 0.2837(6) 0.2973(3) 0.0512 1.0000 Uani D . . . . . .
C251 C 0.3760(6) 0.3346(9) 0.3445(4) 0.0624 0.7000 Uani . . . . 2 . .
C250 C 0.2896(12) 0.2263(19) 0.2982(12) 0.0595 0.3000 Uani D . . . 1 . .
C12 C 0.4408(3) 0.3833(5) 0.0694(3) 0.0278 1.0000 Uani . . . . . . .
O12 O 0.42697(19) 0.4441(3) 0.09943(18) 0.0322 1.0000 Uani . . . . . . .
C22 C 0.4186(3) 0.3889(5) 0.0073(3) 0.0293 1.0000 Uani . . . . . . .
C32 C 0.4371(3) 0.3211(5) -0.0195(3) 0.0375 1.0000 Uani . . . . . . .
C42 C 0.4758(3) 0.2504(5) 0.0111(3) 0.0430 1.0000 Uani . . . . . . .
C52 C 0.4971(3) 0.2460(5) 0.0718(3) 0.0387 1.0000 Uani . . . . . . .
C62 C 0.4798(3) 0.3103(5) 0.0995(3) 0.0335 1.0000 Uani . . . . . . .
C212 C 0.3816(3) 0.4669(5) -0.0267(3) 0.0266 1.0000 Uani . . . . . . .
N222 N 0.3574(2) 0.5216(4) -0.0038(2) 0.0243 1.0000 Uani . . . . . . .
O232 O 0.32847(19) 0.5997(3) -0.03553(18) 0.0311 1.0000 Uani . . . . . . .
C242 C 0.3724(3) 0.4881(5) -0.0875(3) 0.0318 1.0000 Uani . . . . . . .
C252 C 0.4246(3) 0.5345(7) -0.0871(3) 0.0531 1.0000 Uani . . . . . . .
O237 O 0.1440(2) 0.4330(3) 0.1662(2) 0.0334 1.0000 Uani . . . . . . .
C13 C 0.1324(3) 0.3519(5) 0.1853(3) 0.0308 1.0000 Uani . . . . . . .
C23 C 0.1381(3) 0.2607(5) 0.1672(3) 0.0328 1.0000 Uani . . . . . . .
C33 C 0.1201(4) 0.1828(6) 0.1886(4) 0.0543 1.0000 Uani . . . . . . .
C43 C 0.0984(4) 0.1956(7) 0.2278(4) 0.0686 1.0000 Uani . . . . . . .
C53 C 0.0950(3) 0.2856(6) 0.2469(4) 0.0495 1.0000 Uani . . . . . . .
C63 C 0.1105(3) 0.3640(6) 0.2260(3) 0.0378 1.0000 Uani . . . . . . .
C213 C 0.1659(3) 0.2424(5) 0.1293(3) 0.0294 1.0000 Uani . . . . . . .
N223 N 0.1911(2) 0.3115(4) 0.1174(2) 0.0257 1.0000 Uani . . . . . . .
O233 O 0.22057(18) 0.2885(3) 0.08676(18) 0.0274 1.0000 Uani . . . . . . .
C243 C 0.1684(3) 0.1452(5) 0.1093(3) 0.0442 1.0000 Uani . . . . . . .
C253 C 0.2213(4) 0.0917(6) 0.1529(4) 0.0550 1.0000 Uani . . . . . . .
O14 O 0.3138(2) 0.7836(3) -0.04418(19) 0.0346 1.0000 Uani . . . . . . .
C14 C 0.3505(3) 0.8543(5) -0.0236(3) 0.0321 1.0000 Uani . . . . . . .
C24 C 0.3588(3) 0.9076(5) 0.0261(3) 0.0320 1.0000 Uani . . . . . . .
C34 C 0.3994(3) 0.9814(6) 0.0445(3) 0.0424 1.0000 Uani . . . . . . .
C44 C 0.4294(3) 1.0045(6) 0.0151(4) 0.0558 1.0000 Uani . . . . . . .
C54 C 0.4200(4) 0.9528(6) -0.0345(4) 0.0515 1.0000 Uani . . . . . . .
C64 C 0.3811(3) 0.8786(5) -0.0539(3) 0.0376 1.0000 Uani . . . . . . .
C214 C 0.3248(3) 0.8887(5) 0.0567(3) 0.0278 1.0000 Uani . . . . . . .
N224 N 0.3033(2) 0.8049(4) 0.0531(2) 0.0280 1.0000 Uani . . . . . . .
O234 O 0.27147(17) 0.7875(3) 0.08115(17) 0.0252 1.0000 Uani . . . . . . .
C244 C 0.3149(3) 0.9671(5) 0.0908(3) 0.0342 1.0000 Uani . . . . . . .
C254 C 0.2862(3) 1.0563(5) 0.0538(3) 0.0405 1.0000 Uani . . . . . . .
C15 C 0.0539(3) 0.6493(5) 0.1223(3) 0.0271 1.0000 Uani . . . . . . .
O15 O 0.06585(18) 0.6121(3) 0.08243(18) 0.0280 1.0000 Uani . . . . . . .
C25 C 0.0697(3) 0.7421(5) 0.1445(3) 0.0279 1.0000 Uani . . . . . . .
C35 C 0.0531(3) 0.7739(5) 0.1854(3) 0.0294 1.0000 Uani . . . . . . .
C45 C 0.0218(3) 0.7182(5) 0.2037(3) 0.0330 1.0000 Uani . . . . . . .
C55 C 0.0056(3) 0.6275(5) 0.1810(3) 0.0339 1.0000 Uani . . . . . . .
C65 C 0.0215(3) 0.5936(5) 0.1408(3) 0.0322 1.0000 Uani . . . . . . .
C215 C 0.1014(3) 0.8044(5) 0.1245(3) 0.0300 1.0000 Uani . . . . . . .
N225 N 0.1294(2) 0.7683(4) 0.0978(2) 0.0263 1.0000 Uani . . . . . . .
O235 O 0.15481(19) 0.8323(3) 0.07916(19) 0.0323 1.0000 Uani . . . . . . .
C245 C 0.1006(3) 0.9109(5) 0.1301(3) 0.0416 1.0000 Uani . . . . . . .
C255 C 0.0515(4) 0.9521(5) 0.0738(4) 0.0608 1.0000 Uani . . . . . . .
C16 C 0.1373(3) 0.9384(5) -0.0546(3) 0.0327 1.0000 Uani . . . . . . .
O16 O 0.17498(19) 0.9122(3) -0.00016(19) 0.0333 1.0000 Uani . . . . . . .
C26 C 0.1289(3) 0.8841(5) -0.1038(3) 0.0326 1.0000 Uani . . . . . . .
C36 C 0.0908(3) 0.9189(6) -0.1596(3) 0.0455 1.0000 Uani . . . . . . .
C46 C 0.0611(3) 1.0034(5) -0.1662(3) 0.0488 1.0000 Uani . . . . . . .
C56 C 0.0714(4) 1.0567(6) -0.1182(4) 0.0539 1.0000 Uani . . . . . . .
C66 C 0.1088(3) 1.0246(6) -0.0629(3) 0.0430 1.0000 Uani . . . . . . .
C216 C 0.1619(3) 0.7967(5) -0.0987(3) 0.0314 1.0000 Uani . . . . . . .
N226 N 0.1832(2) 0.7510(4) -0.0494(2) 0.0283 1.0000 Uani . . . . . . .
O236 O 0.21516(18) 0.6711(3) -0.04332(18) 0.0275 1.0000 Uani . . . . . . .
C246 C 0.1715(3) 0.7628(5) -0.1481(3) 0.0402 1.0000 Uani . . . . . . .
C256 C 0.2049(4) 0.8336(7) -0.1651(4) 0.0687 1.0000 Uani . . . . . . .
C17 C 0.2955(3) 0.8943(6) 0.2572(3) 0.0499 1.0000 Uani . . . . . . .
O27 O 0.28351(19) 0.7613(3) 0.19669(19) 0.0289 1.0000 Uani . . . . . . .
C27 C 0.3167(3) 0.8299(5) 0.2246(3) 0.0318 1.0000 Uani . . . . . . .
C37 C 0.3721(3) 0.8429(5) 0.2306(3) 0.0364 1.0000 Uani . . . . . . .
C47 C 0.3987(3) 0.7897(5) 0.2050(3) 0.0297 1.0000 Uani . . . . . . .
O47 O 0.37735(17) 0.7150(3) 0.17364(18) 0.0243 1.0000 Uani . . . . . . .
C57 C 0.4565(3) 0.8199(5) 0.2124(3) 0.0418 1.0000 Uani . . . . . . .
C18 C 0.2086(3) 0.4689(7) -0.1713(3) 0.0530 1.0000 Uani . . . . . . .
O28 O 0.20936(18) 0.4772(3) -0.07986(16) 0.0288 1.0000 Uani . . . . . . .
C28 C 0.1807(3) 0.4911(5) -0.1338(3) 0.0379 1.0000 Uani . . . . . . .
C38 C 0.1246(3) 0.5325(5) -0.1599(3) 0.0357 1.0000 Uani . . . . . . .
C48 C 0.0958(3) 0.5685(5) -0.1315(3) 0.0302 1.0000 Uani . . . . . . .
O48 O 0.11225(17) 0.5633(3) -0.07609(17) 0.0266 1.0000 Uani . . . . . . .
C58 C 0.0406(3) 0.6239(6) -0.1661(3) 0.0419 1.0000 Uani . . . . . . .
O19 O 0.29052(17) 0.4049(3) 0.04412(18) 0.0233 1.0000 Uani . . . . . . .
C29 C 0.2934(3) 0.3253(5) 0.0106(3) 0.0290 1.0000 Uani . . . . . . .
O10 O 0.36054(16) 0.5082(3) 0.14996(16) 0.0233 1.0000 Uani . . . . . . .
C20 C 0.4138(3) 0.4932(5) 0.2025(3) 0.0287 1.0000 Uani . . . . . . .
O238 O 0.40421(18) 0.6658(3) 0.08803(18) 0.0305 1.0000 Uani . . . . . . .
C257 C 0.4555(3) 0.6867(6) 0.0842(3) 0.0410 1.0000 Uani . . . . . . .
O239 O 0.13121(16) 0.5047(3) 0.04487(16) 0.0231 1.0000 Uani . . . . . . .
C258 C 0.0778(3) 0.4535(5) 0.0171(3) 0.0335 1.0000 Uani . . . . . . .
O240 O 0.20210(18) 0.5887(3) 0.15646(16) 0.0242 1.0000 Uani . . . . . . .
C259 C 0.2000(3) 0.6154(5) 0.2091(2) 0.0314 1.0000 Uani . . . . . . .
O241 O 0.07825(19) 0.6970(4) -0.02303(18) 0.0355 1.0000 Uani . . . . . . .
C260 C 0.0212(3) 0.7331(6) -0.0489(3) 0.0542 1.0000 Uani . . . . . . .
O242 O 0.16648(17) 0.3631(3) -0.01523(17) 0.0257 1.0000 Uani . . . . . . .
C261 C 0.1365(3) 0.3026(6) -0.0649(3) 0.0460 1.0000 Uani . . . . . . .
O243 O 0.32743(18) 0.5754(3) 0.23603(16) 0.0288 1.0000 Uani . . . . . . .
C262 C 0.3594(3) 0.6099(6) 0.2936(3) 0.0494 1.0000 Uani . . . . . . .
N10 N 0.2383(8) 1.0731(13) -0.1187(8) 0.137(6) 0.7000 Uiso D . . . 2 . .
C263 C 0.2487(9) 1.1532(15) -0.1184(9) 0.118(7) 0.7000 Uiso D . . . 2 . .
C30 C 0.2700(6) 1.2365(11) -0.1170(7) 0.087(5) 0.7000 Uiso D . . . 2 . .
H311 H 0.4008 0.1485 0.3069 0.0407 1.0000 Uiso R . . . . . .
H411 H 0.4627 0.0455 0.2948 0.0422 1.0000 Uiso R . . . . . .
H511 H 0.4720 0.0499 0.2085 0.0432 1.0000 Uiso R . . . . . .
H611 H 0.4227 0.1658 0.1385 0.0344 1.0000 Uiso R . . . . . .
H2511 H 0.3708 0.3286 0.3783 0.0765 0.7000 Uiso R . . . 2 . .
H2512 H 0.4124 0.3097 0.3524 0.0765 0.7000 Uiso R . . . 2 . .
H2513 H 0.3741 0.3999 0.3341 0.0765 0.7000 Uiso R . . . 2 . .
H2501 H 0.2931 0.2316 0.3364 0.0725 0.3000 Uiso R . . . 1 . .
H2502 H 0.2945 0.1617 0.2906 0.0725 0.3000 Uiso R . . . 1 . .
H2503 H 0.2526 0.2474 0.2703 0.0725 0.3000 Uiso R . . . 1 . .
H321 H 0.4223 0.3237 -0.0608 0.0446 1.0000 Uiso R . . . . . .
H421 H 0.4877 0.2057 -0.0086 0.0513 1.0000 Uiso R . . . . . .
H521 H 0.5239 0.1979 0.0937 0.0462 1.0000 Uiso R . . . . . .
H621 H 0.4945 0.3056 0.1407 0.0395 1.0000 Uiso R . . . . . .
H2421 H 0.3407 0.5300 -0.1060 0.0380 1.0000 Uiso R . . . . . .
H2422 H 0.3644 0.4302 -0.1088 0.0380 1.0000 Uiso R . . . . . .
H2521 H 0.4172 0.5466 -0.1262 0.0626 1.0000 Uiso R . . . . . .
H2522 H 0.4328 0.5927 -0.0660 0.0626 1.0000 Uiso R . . . . . .
H2523 H 0.4566 0.4928 -0.0689 0.0626 1.0000 Uiso R . . . . . .
H331 H 0.1226 0.1205 0.1757 0.0650 1.0000 Uiso R . . . . . .
H431 H 0.0858 0.1422 0.2414 0.0828 1.0000 Uiso R . . . . . .
H531 H 0.0818 0.2935 0.2752 0.0592 1.0000 Uiso R . . . . . .
H631 H 0.1068 0.4260 0.2386 0.0455 1.0000 Uiso R . . . . . .
H2431 H 0.1693 0.1489 0.0730 0.0528 1.0000 Uiso R . . . . . .
H2432 H 0.1352 0.1113 0.1041 0.0528 1.0000 Uiso R . . . . . .
H2531 H 0.2215 0.0295 0.1385 0.0652 1.0000 Uiso R . . . . . .
H2532 H 0.2548 0.1249 0.1582 0.0652 1.0000 Uiso R . . . . . .
H2533 H 0.2207 0.0873 0.1893 0.0652 1.0000 Uiso R . . . . . .
H341 H 0.4059 1.0169 0.0784 0.0502 1.0000 Uiso R . . . . . .
H441 H 0.4565 1.0550 0.0286 0.0666 1.0000 Uiso R . . . . . .
H541 H 0.4404 0.9688 -0.0554 0.0613 1.0000 Uiso R . . . . . .
H641 H 0.3750 0.8439 -0.0879 0.0449 1.0000 Uiso R . . . . . .
H2441 H 0.3508 0.9852 0.1221 0.0406 1.0000 Uiso R . . . . . .
H2442 H 0.2909 0.9432 0.1062 0.0406 1.0000 Uiso R . . . . . .
H2541 H 0.2811 1.1030 0.0776 0.0491 1.0000 Uiso R . . . . . .
H2542 H 0.3099 1.0814 0.0384 0.0491 1.0000 Uiso R . . . . . .
H2543 H 0.2500 1.0394 0.0225 0.0491 1.0000 Uiso R . . . . . .
H351 H 0.0637 0.8362 0.2011 0.0355 1.0000 Uiso R . . . . . .
H451 H 0.0113 0.7417 0.2319 0.0394 1.0000 Uiso R . . . . . .
H551 H -0.0166 0.5889 0.1931 0.0406 1.0000 Uiso R . . . . . .
H651 H 0.0104 0.5312 0.1254 0.0389 1.0000 Uiso R . . . . . .
H2451 H 0.1361 0.9366 0.1355 0.0499 1.0000 Uiso R . . . . . .
H2452 H 0.0948 0.9269 0.1627 0.0499 1.0000 Uiso R . . . . . .
H2551 H 0.0508 1.0194 0.0772 0.0731 1.0000 Uiso R . . . . . .
H2552 H 0.0573 0.9361 0.0413 0.0731 1.0000 Uiso R . . . . . .
H2553 H 0.0160 0.9264 0.0684 0.0731 1.0000 Uiso R . . . . . .
H361 H 0.0852 0.8838 -0.1934 0.0546 1.0000 Uiso R . . . . . .
H461 H 0.0336 1.0240 -0.2040 0.0584 1.0000 Uiso R . . . . . .
H561 H 0.0527 1.1163 -0.1227 0.0637 1.0000 Uiso R . . . . . .
H661 H 0.1153 1.0623 -0.0298 0.0511 1.0000 Uiso R . . . . . .
H2461 H 0.1354 0.7520 -0.1811 0.0485 1.0000 Uiso R . . . . . .
H2462 H 0.1924 0.7048 -0.1368 0.0485 1.0000 Uiso R . . . . . .
H2561 H 0.2098 0.8084 -0.1966 0.0813 1.0000 Uiso R . . . . . .
H2562 H 0.1843 0.8919 -0.1769 0.0813 1.0000 Uiso R . . . . . .
H2563 H 0.2413 0.8447 -0.1325 0.0813 1.0000 Uiso R . . . . . .
H171 H 0.3230 0.9427 0.2766 0.0592 1.0000 Uiso R . . . . . .
H172 H 0.2603 0.9226 0.2301 0.0592 1.0000 Uiso R . . . . . .
H173 H 0.2897 0.8584 0.2851 0.0592 1.0000 Uiso R . . . . . .
H371 H 0.3937 0.8942 0.2548 0.0433 1.0000 Uiso R . . . . . .
H571 H 0.4689 0.7764 0.1924 0.0498 1.0000 Uiso R . . . . . .
H572 H 0.4537 0.8819 0.1966 0.0498 1.0000 Uiso R . . . . . .
H573 H 0.4834 0.8205 0.2528 0.0498 1.0000 Uiso R . . . . . .
H181 H 0.1825 0.4824 -0.2110 0.0632 1.0000 Uiso R . . . . . .
H182 H 0.2420 0.5068 -0.1593 0.0632 1.0000 Uiso R . . . . . .
H183 H 0.2188 0.4034 -0.1675 0.0632 1.0000 Uiso R . . . . . .
H381 H 0.1053 0.5354 -0.2014 0.0428 1.0000 Uiso R . . . . . .
H581 H 0.0258 0.6440 -0.1407 0.0492 1.0000 Uiso R . . . . . .
H582 H 0.0482 0.6780 -0.1835 0.0492 1.0000 Uiso R . . . . . .
H583 H 0.0133 0.5843 -0.1959 0.0492 1.0000 Uiso R . . . . . .
H301 H 0.2424 1.2837 -0.1218 0.1085 0.7000 Uiso R . . . 2 . .
H302 H 0.2802 1.2420 -0.1477 0.1085 0.7000 Uiso R . . . 2 . .
H303 H 0.3031 1.2452 -0.0804 0.1085 0.7000 Uiso R . . . 2 . .
H2601 H 0.0105 0.7543 -0.0875 0.0643 1.0000 Uiso R . . . . . .
H2602 H 0.0195 0.7849 -0.0261 0.0643 1.0000 Uiso R . . . . . .
H2603 H -0.0043 0.6844 -0.0500 0.0643 1.0000 Uiso R . . . . . .
H2611 H 0.1301 0.2425 -0.0521 0.0541 1.0000 Uiso R . . . . . .
H2612 H 0.1589 0.2943 -0.0847 0.0541 1.0000 Uiso R . . . . . .
H2613 H 0.1008 0.3307 -0.0907 0.0541 1.0000 Uiso R . . . . . .
H2621 H 0.3666 0.5595 0.3207 0.0584 1.0000 Uiso R . . . . . .
H2622 H 0.3948 0.6346 0.2982 0.0584 1.0000 Uiso R . . . . . .
H2623 H 0.3387 0.6590 0.3007 0.0584 1.0000 Uiso R . . . . . .
H2571 H 0.4879 0.6716 0.1203 0.0485 1.0000 Uiso R . . . . . .
H2572 H 0.4562 0.7524 0.0760 0.0485 1.0000 Uiso R . . . . . .
H2573 H 0.4563 0.6498 0.0537 0.0485 1.0000 Uiso R . . . . . .
H2581 H 0.0591 0.4574 0.0408 0.0397 1.0000 Uiso R . . . . . .
H2582 H 0.0540 0.4805 -0.0202 0.0397 1.0000 Uiso R . . . . . .
H2583 H 0.0852 0.3886 0.0126 0.0397 1.0000 Uiso R . . . . . .
H2591 H 0.2031 0.6826 0.2135 0.0375 1.0000 Uiso R . . . . . .
H2592 H 0.2307 0.5861 0.2419 0.0375 1.0000 Uiso R . . . . . .
H2593 H 0.1646 0.5950 0.2066 0.0375 1.0000 Uiso R . . . . . .
H201 H 0.4070 0.4922 0.2355 0.0343 1.0000 Uiso R . . . . . .
H202 H 0.4396 0.5434 0.2067 0.0343 1.0000 Uiso R . . . . . .
H203 H 0.4301 0.4342 0.1998 0.0343 1.0000 Uiso R . . . . . .
H291 H 0.2893 0.3470 -0.0259 0.0351 1.0000 Uiso R . . . . . .
H292 H 0.3293 0.2943 0.0316 0.0351 1.0000 Uiso R . . . . . .
H293 H 0.2634 0.2817 0.0042 0.0351 1.0000 Uiso R . . . . . .
H2411 H 0.3680 0.2613 0.3266 0.0666 0.3000 Uiso R . . . 1 . .
H2412 H 0.3261 0.3470 0.3063 0.0666 0.3000 Uiso R . . . 1 . .
H2413 H 0.3343 0.2188 0.3085 0.0666 0.7000 Uiso R . . . 2 . .
H2414 H 0.2959 0.3080 0.2896 0.0666 0.7000 Uiso . . . . 2 . .
H2410 H 0.0889 0.6551 -0.0396 0.0423 1.0000 Uiso R . . . . . .
H2430 H 0.3102 0.5223 0.2302 0.0341 1.0000 Uiso R . . . . . .
H2420 H 0.1845 0.3384 0.0186 0.0310 1.0000 Uiso R . . . . . .
H2380 H 0.3958 0.6812 0.1149 0.0366 1.0000 Uiso R . . . . . .
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'
Gd -8.8380 11.9157 25.0709 2.2534 19.0798 0.1820 13.8518 12.9331 3.5454
101.3980 2.4196 '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'
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'
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
Mn3 . Mn1 . O13 . 35.95(11) yes
Mn3 . Mn1 . O11 . 149.87(14) yes
O13 . Mn1 . O11 . 173.69(19) yes
Mn3 . Mn1 . N221 . 66.67(15) yes
O13 . Mn1 . N221 . 93.97(19) yes
O11 . Mn1 . N221 . 89.1(2) yes
Mn3 . Mn1 . O233 . 63.32(12) yes
O13 . Mn1 . O233 . 85.42(17) yes
O11 . Mn1 . O233 . 100.15(19) yes
N221 . Mn1 . O233 . 88.73(19) yes
Mn3 . Mn1 . O19 . 113.53(13) yes
O13 . Mn1 . O19 . 85.26(17) yes
O11 . Mn1 . O19 . 91.41(18) yes
N221 . Mn1 . O19 . 177.6(2) yes
O233 . Mn1 . O19 . 93.48(16) yes
Mn3 . Mn1 . O10 . 103.05(11) yes
O13 . Mn1 . O10 . 78.32(16) yes
O11 . Mn1 . O10 . 96.00(18) yes
N221 . Mn1 . O10 . 93.93(18) yes
O233 . Mn1 . O10 . 163.67(16) yes
O19 . Mn1 . O10 . 83.68(15) yes
O24 . Mn2 . O12 . 173.0(2) yes
O24 . Mn2 . N222 . 93.37(19) yes
O12 . Mn2 . N222 . 87.21(19) yes
O24 . Mn2 . O19 . 82.23(16) yes
O12 . Mn2 . O19 . 104.69(19) yes
N222 . Mn2 . O19 . 92.61(18) yes
O24 . Mn2 . O10 . 85.27(17) yes
O12 . Mn2 . O10 . 94.14(18) yes
N222 . Mn2 . O10 . 178.6(2) yes
O19 . Mn2 . O10 . 87.18(16) yes
O24 . Mn2 . O238 . 77.64(16) yes
O12 . Mn2 . O238 . 95.55(18) yes
N222 . Mn2 . O238 . 82.98(18) yes
O19 . Mn2 . O238 . 159.07(16) yes
O10 . Mn2 . O238 . 96.75(16) yes
Mn1 . Mn3 . O13 . 35.50(13) yes
Mn1 . Mn3 . O231 . 63.38(11) yes
O13 . Mn3 . O231 . 85.23(16) yes
Mn1 . Mn3 . O237 . 149.18(15) yes
O13 . Mn3 . O237 . 175.3(2) yes
O231 . Mn3 . O237 . 98.30(18) yes
Mn1 . Mn3 . N223 . 66.20(15) yes
O13 . Mn3 . N223 . 94.19(19) yes
O231 . Mn3 . N223 . 86.18(18) yes
O237 . Mn3 . N223 . 89.2(2) yes
Mn1 . Mn3 . O239 . 103.65(10) yes
O13 . Mn3 . O239 . 79.45(15) yes
O231 . Mn3 . O239 . 164.62(15) yes
O237 . Mn3 . O239 . 96.93(18) yes
N223 . Mn3 . O239 . 96.19(17) yes
Mn1 . Mn3 . O240 . 113.10(13) yes
O13 . Mn3 . O240 . 84.76(18) yes
O231 . Mn3 . O240 . 94.44(17) yes
O237 . Mn3 . O240 . 91.82(19) yes
N223 . Mn3 . O240 . 178.73(18) yes
O239 . Mn3 . O240 . 82.92(15) yes
O24 . Mn4 . O232 . 92.89(18) yes
O24 . Mn4 . O14 . 179.1(2) yes
O232 . Mn4 . O14 . 86.26(19) yes
O24 . Mn4 . N224 . 94.85(19) yes
O232 . Mn4 . N224 . 163.3(2) yes
O14 . Mn4 . N224 . 85.9(2) yes
O24 . Mn4 . O236 . 81.10(17) yes
O232 . Mn4 . O236 . 98.45(18) yes
O14 . Mn4 . O236 . 99.41(18) yes
N224 . Mn4 . O236 . 97.38(19) yes
O24 . Mn4 . O238 . 73.93(16) yes
O232 . Mn4 . O238 . 83.87(16) yes
O14 . Mn4 . O238 . 105.57(18) yes
N224 . Mn4 . O238 . 84.07(18) yes
O236 . Mn4 . O238 . 155.02(15) yes
O56 . Mn5 . O15 . 175.10(18) yes
O56 . Mn5 . N225 . 93.02(19) yes
O15 . Mn5 . N225 . 87.0(2) yes
O56 . Mn5 . O239 . 85.99(16) yes
O15 . Mn5 . O239 . 93.91(17) yes
N225 . Mn5 . O239 . 178.86(19) yes
O56 . Mn5 . O240 . 82.07(16) yes
O15 . Mn5 . O240 . 102.82(17) yes
N225 . Mn5 . O240 . 94.00(18) yes
O239 . Mn5 . O240 . 86.42(15) yes
O56 . Mn5 . O241 . 79.99(17) yes
O15 . Mn5 . O241 . 95.14(17) yes
N225 . Mn5 . O241 . 84.40(19) yes
O239 . Mn5 . O241 . 94.87(16) yes
O240 . Mn5 . O241 . 161.87(16) yes
O56 . Mn6 . O234 . 81.72(16) yes
O56 . Mn6 . O235 . 93.85(18) yes
O234 . Mn6 . O235 . 100.65(18) yes
O56 . Mn6 . O16 . 179.17(18) yes
O234 . Mn6 . O16 . 97.71(18) yes
O235 . Mn6 . O16 . 85.65(19) yes
O56 . Mn6 . N226 . 94.5(2) yes
O234 . Mn6 . N226 . 98.69(19) yes
O235 . Mn6 . N226 . 159.8(2) yes
O16 . Mn6 . N226 . 86.2(2) yes
O13 . Gd1 . O24 . 71.40(13) yes
O13 . Gd1 . O56 . 73.75(14) yes
O24 . Gd1 . O56 . 74.10(13) yes
O13 . Gd1 . O236 . 128.88(13) yes
O24 . Gd1 . O236 . 64.09(13) yes
O56 . Gd1 . O236 . 71.07(14) yes
O13 . Gd1 . O28 . 138.34(15) yes
O24 . Gd1 . O28 . 96.63(14) yes
O56 . Gd1 . O28 . 142.82(15) yes
O236 . Gd1 . O28 . 72.53(15) yes
O13 . Gd1 . O48 . 140.98(13) yes
O24 . Gd1 . O48 . 135.32(14) yes
O56 . Gd1 . O48 . 86.53(14) yes
O236 . Gd1 . O48 . 71.64(14) yes
O28 . Gd1 . O48 . 75.03(15) yes
O13 . Gd1 . O19 . 61.99(13) yes
O24 . Gd1 . O19 . 65.23(13) yes
O56 . Gd1 . O19 . 126.80(13) yes
O236 . Gd1 . O19 . 115.60(13) yes
O28 . Gd1 . O19 . 76.65(14) yes
O13 . Gd1 . O239 . 66.03(12) yes
O24 . Gd1 . O239 . 125.92(12) yes
O56 . Gd1 . O239 . 63.29(13) yes
O236 . Gd1 . O239 . 124.14(14) yes
O28 . Gd1 . O239 . 137.43(14) yes
O13 . Gd1 . O242 . 86.61(14) yes
O24 . Gd1 . O242 . 137.08(14) yes
O56 . Gd1 . O242 . 135.10(14) yes
O236 . Gd1 . O242 . 143.92(13) yes
O28 . Gd1 . O242 . 75.60(15) yes
O48 . Gd1 . O19 . 146.66(14) yes
O48 . Gd1 . O239 . 75.07(13) yes
O19 . Gd1 . O239 . 116.95(12) yes
O48 . Gd1 . O242 . 84.23(14) yes
O19 . Gd1 . O242 . 71.94(13) yes
O239 . Gd1 . O242 . 71.87(13) yes
O13 . Gd2 . O24 . 72.30(13) yes
O13 . Gd2 . O56 . 72.71(13) yes
O24 . Gd2 . O56 . 73.75(13) yes
O13 . Gd2 . O234 . 130.28(13) yes
O24 . Gd2 . O234 . 73.23(14) yes
O56 . Gd2 . O234 . 63.92(13) yes
O13 . Gd2 . O27 . 139.15(14) yes
O24 . Gd2 . O27 . 145.14(15) yes
O56 . Gd2 . O27 . 98.81(14) yes
O234 . Gd2 . O27 . 73.03(14) yes
O13 . Gd2 . O47 . 138.39(14) yes
O24 . Gd2 . O47 . 86.69(14) yes
O56 . Gd2 . O47 . 135.76(14) yes
O234 . Gd2 . O47 . 72.60(14) yes
O27 . Gd2 . O47 . 75.15(15) yes
O13 . Gd2 . O10 . 65.28(13) yes
O24 . Gd2 . O10 . 63.21(13) yes
O56 . Gd2 . O10 . 126.51(12) yes
O234 . Gd2 . O10 . 125.17(13) yes
O27 . Gd2 . O10 . 134.65(14) yes
O13 . Gd2 . O240 . 62.78(13) yes
O24 . Gd2 . O240 . 125.57(13) yes
O56 . Gd2 . O240 . 65.05(13) yes
O234 . Gd2 . O240 . 114.55(13) yes
O27 . Gd2 . O240 . 77.25(14) yes
O13 . Gd2 . O243 . 86.30(14) yes
O24 . Gd2 . O243 . 134.20(14) yes
O56 . Gd2 . O243 . 137.96(14) yes
O234 . Gd2 . O243 . 142.87(14) yes
O27 . Gd2 . O243 . 73.69(15) yes
O47 . Gd2 . O10 . 73.23(14) yes
O47 . Gd2 . O240 . 147.71(13) yes
O10 . Gd2 . O240 . 117.35(13) yes
O47 . Gd2 . O243 . 83.38(15) yes
O10 . Gd2 . O243 . 71.11(13) yes
O240 . Gd2 . O243 . 72.99(13) yes
Gd1 . O13 . Gd2 . 93.59(14) yes
Gd1 . O13 . Mn3 . 116.82(18) yes
Gd2 . O13 . Mn3 . 109.28(17) yes
Gd1 . O13 . Mn1 . 110.12(17) yes
Gd2 . O13 . Mn1 . 118.24(18) yes
Mn3 . O13 . Mn1 . 108.6(2) yes
Gd1 . O24 . Gd2 . 93.73(13) yes
Gd1 . O24 . Mn2 . 114.34(19) yes
Gd2 . O24 . Mn2 . 109.20(17) yes
Gd1 . O24 . Mn4 . 110.89(18) yes
Gd2 . O24 . Mn4 . 122.9(2) yes
Mn2 . O24 . Mn4 . 105.80(18) yes
Gd2 . O56 . Gd1 . 92.38(13) yes
Gd2 . O56 . Mn5 . 113.36(18) yes
Gd1 . O56 . Mn5 . 108.88(18) yes
Gd2 . O56 . Mn6 . 109.58(17) yes
Gd1 . O56 . Mn6 . 124.75(19) yes
Mn5 . O56 . Mn6 . 107.36(19) yes
Mn1 . O11 . C11 . 133.0(4) yes
O11 . C11 . C21 . 124.8(6) yes
O11 . C11 . C61 . 117.1(6) yes
C21 . C11 . C61 . 118.0(6) yes
C11 . C21 . C31 . 118.6(6) yes
C11 . C21 . C211 . 121.4(6) yes
C31 . C21 . C211 . 120.1(6) yes
C21 . C31 . C41 . 121.9(6) yes
C21 . C31 . H311 . 119.1 no
C41 . C31 . H311 . 119.0 no
C31 . C41 . C51 . 120.3(6) yes
C31 . C41 . H411 . 119.9 no
C51 . C41 . H411 . 119.7 no
C41 . C51 . C61 . 118.6(7) yes
C41 . C51 . H511 . 120.8 no
C61 . C51 . H511 . 120.7 no
C11 . C61 . C51 . 122.6(7) yes
C11 . C61 . H611 . 118.6 no
C51 . C61 . H611 . 118.8 no
C21 . C211 . N221 . 122.6(6) yes
C21 . C211 . C241 . 120.5(6) yes
N221 . C211 . C241 . 116.9(6) yes
Mn1 . N221 . C211 . 128.3(4) yes
Mn1 . N221 . O231 . 114.0(4) yes
C211 . N221 . O231 . 117.4(5) yes
Mn3 . O231 . N221 . 108.6(3) yes
C211 . C241 . C250 . 117.5(14) yes
C211 . C241 . H2411 . 106.5 no
C250 . C241 . H2411 . 108.0 no
C211 . C241 . H2412 . 107.0 no
C250 . C241 . H2412 . 108.3 no
H2411 . C241 . H2412 . 109.5 no
C241 . C251 . H2511 . 109.4 no
C241 . C251 . H2512 . 109.8 no
H2511 . C251 . H2512 . 109.5 no
C241 . C251 . H2513 . 109.2 no
H2511 . C251 . H2513 . 109.5 no
H2512 . C251 . H2513 . 109.5 no
C241 . C250 . H2501 . 106.3 no
C241 . C250 . H2502 . 111.2 no
H2501 . C250 . H2502 . 109.5 no
C241 . C250 . H2503 . 110.8 no
H2501 . C250 . H2503 . 109.5 no
H2502 . C250 . H2503 . 109.5 no
O12 . C12 . C22 . 123.0(6) yes
O12 . C12 . C62 . 118.8(6) yes
C22 . C12 . C62 . 118.2(6) yes
C12 . O12 . Mn2 . 128.5(4) yes
C12 . C22 . C32 . 117.8(6) yes
C12 . C22 . C212 . 121.7(6) yes
C32 . C22 . C212 . 120.4(6) yes
C22 . C32 . C42 . 123.0(7) yes
C22 . C32 . H321 . 118.6 no
C42 . C32 . H321 . 118.5 no
C32 . C42 . C52 . 118.5(7) yes
C32 . C42 . H421 . 120.8 no
C52 . C42 . H421 . 120.7 no
C42 . C52 . C62 . 120.2(7) yes
C42 . C52 . H521 . 119.9 no
C62 . C52 . H521 . 119.9 no
C12 . C62 . C52 . 122.3(7) yes
C12 . C62 . H621 . 118.8 no
C52 . C62 . H621 . 118.9 no
C22 . C212 . N222 . 120.2(5) yes
C22 . C212 . C242 . 120.9(6) yes
N222 . C212 . C242 . 118.9(6) yes
Mn2 . N222 . C212 . 129.5(4) yes
Mn2 . N222 . O232 . 113.3(4) yes
C212 . N222 . O232 . 117.1(5) yes
N222 . O232 . Mn4 . 116.7(3) yes
C212 . C242 . C252 . 112.0(5) yes
C212 . C242 . H2421 . 108.9 no
C252 . C242 . H2421 . 108.7 no
C212 . C242 . H2422 . 108.8 no
C252 . C242 . H2422 . 109.0 no
H2421 . C242 . H2422 . 109.5 no
C242 . C252 . H2521 . 109.4 no
C242 . C252 . H2522 . 109.7 no
H2521 . C252 . H2522 . 109.5 no
C242 . C252 . H2523 . 109.3 no
H2521 . C252 . H2523 . 109.5 no
H2522 . C252 . H2523 . 109.5 no
Mn3 . O237 . C13 . 127.6(4) yes
O237 . C13 . C23 . 125.5(6) yes
O237 . C13 . C63 . 114.4(7) yes
C23 . C13 . C63 . 120.0(7) yes
C13 . C23 . C33 . 118.3(6) yes
C13 . C23 . C213 . 122.7(6) yes
C33 . C23 . C213 . 118.9(7) yes
C23 . C33 . C43 . 121.1(8) yes
C23 . C33 . H331 . 119.3 no
C43 . C33 . H331 . 119.5 no
C33 . C43 . C53 . 119.9(7) yes
C33 . C43 . H431 . 120.0 no
C53 . C43 . H431 . 120.1 no
C43 . C53 . C63 . 121.0(7) yes
C43 . C53 . H531 . 119.5 no
C63 . C53 . H531 . 119.5 no
C13 . C63 . C53 . 119.5(8) yes
C13 . C63 . H631 . 120.2 no
C53 . C63 . H631 . 120.3 no
C23 . C213 . N223 . 119.4(6) yes
C23 . C213 . C243 . 120.4(6) yes
N223 . C213 . C243 . 120.0(6) yes
Mn3 . N223 . C213 . 130.5(5) yes
Mn3 . N223 . O233 . 112.7(4) yes
C213 . N223 . O233 . 116.8(5) yes
Mn1 . O233 . N223 . 107.1(3) yes
C213 . C243 . C253 . 111.9(7) yes
C213 . C243 . H2431 . 108.8 no
C253 . C243 . H2431 . 108.8 no
C213 . C243 . H2432 . 108.9 no
C253 . C243 . H2432 . 108.9 no
H2431 . C243 . H2432 . 109.5 no
C243 . C253 . H2531 . 109.5 no
C243 . C253 . H2532 . 109.5 no
H2531 . C253 . H2532 . 109.5 no
C243 . C253 . H2533 . 109.4 no
H2531 . C253 . H2533 . 109.5 no
H2532 . C253 . H2533 . 109.5 no
Mn4 . O14 . C14 . 123.0(4) yes
O14 . C14 . C24 . 122.7(6) yes
O14 . C14 . C64 . 117.8(6) yes
C24 . C14 . C64 . 119.5(7) yes
C14 . C24 . C34 . 118.0(6) yes
C14 . C24 . C214 . 121.2(6) yes
C34 . C24 . C214 . 120.7(6) yes
C24 . C34 . C44 . 122.3(7) yes
C24 . C34 . H341 . 118.8 no
C44 . C34 . H341 . 119.0 no
C34 . C44 . C54 . 119.1(7) yes
C34 . C44 . H441 . 120.3 no
C54 . C44 . H441 . 120.6 no
C44 . C54 . C64 . 120.7(7) yes
C44 . C54 . H541 . 119.6 no
C64 . C54 . H541 . 119.7 no
C14 . C64 . C54 . 120.4(7) yes
C14 . C64 . H641 . 119.8 no
C54 . C64 . H641 . 119.9 no
C24 . C214 . N224 . 118.8(6) yes
C24 . C214 . C244 . 119.8(6) yes
N224 . C214 . C244 . 121.4(6) yes
Mn4 . N224 . C214 . 128.3(4) yes
Mn4 . N224 . O234 . 112.7(4) yes
C214 . N224 . O234 . 118.8(5) yes
Mn6 . O234 . Gd2 . 102.49(16) yes
Mn6 . O234 . N224 . 114.1(3) yes
Gd2 . O234 . N224 . 119.5(3) yes
C214 . C244 . C254 . 113.5(5) yes
C214 . C244 . H2441 . 108.5 no
C254 . C244 . H2441 . 108.4 no
C214 . C244 . H2442 . 108.4 no
C254 . C244 . H2442 . 108.5 no
H2441 . C244 . H2442 . 109.5 no
C244 . C254 . H2541 . 109.6 no
C244 . C254 . H2542 . 109.5 no
H2541 . C254 . H2542 . 109.5 no
C244 . C254 . H2543 . 109.4 no
H2541 . C254 . H2543 . 109.5 no
H2542 . C254 . H2543 . 109.5 no
O15 . C15 . C25 . 123.6(6) yes
O15 . C15 . C65 . 116.9(6) yes
C25 . C15 . C65 . 119.5(6) yes
C15 . O15 . Mn5 . 128.3(4) yes
C15 . C25 . C35 . 117.9(6) yes
C15 . C25 . C215 . 121.5(6) yes
C35 . C25 . C215 . 120.6(6) yes
C25 . C35 . C45 . 122.1(6) yes
C25 . C35 . H351 . 119.0 no
C45 . C35 . H351 . 119.0 no
C35 . C45 . C55 . 119.7(6) yes
C35 . C45 . H451 . 120.2 no
C55 . C45 . H451 . 120.1 no
C45 . C55 . C65 . 119.8(6) yes
C45 . C55 . H551 . 120.1 no
C65 . C55 . H551 . 120.1 no
C15 . C65 . C55 . 121.0(7) yes
C15 . C65 . H651 . 119.5 no
C55 . C65 . H651 . 119.4 no
C25 . C215 . N225 . 120.2(6) yes
C25 . C215 . C245 . 121.9(6) yes
N225 . C215 . C245 . 117.8(6) yes
Mn5 . N225 . C215 . 129.2(5) yes
Mn5 . N225 . O235 . 115.1(4) yes
C215 . N225 . O235 . 115.1(5) yes
N225 . O235 . Mn6 . 116.6(4) yes
C215 . C245 . C255 . 109.1(6) yes
C215 . C245 . H2451 . 109.6 no
C255 . C245 . H2451 . 109.5 no
C215 . C245 . H2452 . 109.6 no
C255 . C245 . H2452 . 109.5 no
H2451 . C245 . H2452 . 109.5 no
C245 . C255 . H2551 . 109.4 no
C245 . C255 . H2552 . 109.5 no
H2551 . C255 . H2552 . 109.5 no
C245 . C255 . H2553 . 109.5 no
H2551 . C255 . H2553 . 109.5 no
H2552 . C255 . H2553 . 109.5 no
O16 . C16 . C26 . 121.7(6) yes
O16 . C16 . C66 . 118.9(6) yes
C26 . C16 . C66 . 119.2(6) yes
C16 . O16 . Mn6 . 122.6(4) yes
C16 . C26 . C36 . 118.3(6) yes
C16 . C26 . C216 . 122.1(6) yes
C36 . C26 . C216 . 119.5(6) yes
C26 . C36 . C46 . 121.0(7) yes
C26 . C36 . H361 . 119.5 no
C46 . C36 . H361 . 119.5 no
C36 . C46 . C56 . 119.7(7) yes
C36 . C46 . H461 . 120.2 no
C56 . C46 . H461 . 120.1 no
C46 . C56 . C66 . 120.4(8) yes
C46 . C56 . H561 . 119.9 no
C66 . C56 . H561 . 119.7 no
C16 . C66 . C56 . 121.2(7) yes
C16 . C66 . H661 . 119.3 no
C56 . C66 . H661 . 119.4 no
C26 . C216 . N226 . 117.9(6) yes
C26 . C216 . C246 . 121.1(6) yes
N226 . C216 . C246 . 120.9(6) yes
Mn6 . N226 . C216 . 129.2(5) yes
Mn6 . N226 . O236 . 111.9(4) yes
C216 . N226 . O236 . 118.7(5) yes
Mn4 . O236 . Gd1 . 101.24(16) yes
Mn4 . O236 . N226 . 114.4(3) yes
Gd1 . O236 . N226 . 121.9(3) yes
C216 . C246 . C256 . 113.0(7) yes
C216 . C246 . H2461 . 108.6 no
C256 . C246 . H2461 . 108.7 no
C216 . C246 . H2462 . 108.4 no
C256 . C246 . H2462 . 108.7 no
H2461 . C246 . H2462 . 109.5 no
C246 . C256 . H2561 . 109.4 no
C246 . C256 . H2562 . 109.5 no
H2561 . C256 . H2562 . 109.5 no
C246 . C256 . H2563 . 109.5 no
H2561 . C256 . H2563 . 109.5 no
H2562 . C256 . H2563 . 109.5 no
C27 . C17 . H171 . 109.4 no
C27 . C17 . H172 . 109.2 no
H171 . C17 . H172 . 109.5 no
C27 . C17 . H173 . 109.7 no
H171 . C17 . H173 . 109.5 no
H172 . C17 . H173 . 109.5 no
Gd2 . O27 . C27 . 134.8(4) yes
C17 . C27 . O27 . 115.6(6) yes
C17 . C27 . C37 . 119.8(6) yes
O27 . C27 . C37 . 124.4(6) yes
C27 . C37 . C47 . 127.4(6) yes
C27 . C37 . H371 . 116.3 no
C47 . C37 . H371 . 116.2 no
C37 . C47 . O47 . 124.9(6) yes
C37 . C47 . C57 . 119.7(6) yes
O47 . C47 . C57 . 115.4(6) yes
C47 . O47 . Gd2 . 133.0(4) yes
C47 . C57 . H571 . 109.5 no
C47 . C57 . H572 . 109.4 no
H571 . C57 . H572 . 109.5 no
C47 . C57 . H573 . 109.5 no
H571 . C57 . H573 . 109.5 no
H572 . C57 . H573 . 109.5 no
C28 . C18 . H181 . 109.3 no
C28 . C18 . H182 . 109.5 no
H181 . C18 . H182 . 109.5 no
C28 . C18 . H183 . 109.6 no
H181 . C18 . H183 . 109.5 no
H182 . C18 . H183 . 109.5 no
Gd1 . O28 . C28 . 136.2(5) yes
C18 . C28 . O28 . 117.6(6) yes
C18 . C28 . C38 . 119.4(6) yes
O28 . C28 . C38 . 122.9(6) yes
C28 . C38 . C48 . 127.2(6) yes
C28 . C38 . H381 . 116.3 no
C48 . C38 . H381 . 116.5 no
C38 . C48 . O48 . 125.9(6) yes
C38 . C48 . C58 . 119.4(6) yes
O48 . C48 . C58 . 114.7(6) yes
C48 . O48 . Gd1 . 130.8(4) yes
C48 . C58 . H581 . 109.5 no
C48 . C58 . H582 . 109.4 no
H581 . C58 . H582 . 109.5 no
C48 . C58 . H583 . 109.5 no
H581 . C58 . H583 . 109.5 no
H582 . C58 . H583 . 109.5 no
Mn2 . O19 . Gd1 . 97.57(15) yes
Mn2 . O19 . Mn1 . 95.44(17) yes
Gd1 . O19 . Mn1 . 100.22(16) yes
Mn2 . O19 . C29 . 118.9(3) yes
Gd1 . O19 . C29 . 122.3(4) yes
Mn1 . O19 . C29 . 117.3(4) yes
O19 . C29 . H291 . 109.5 no
O19 . C29 . H292 . 109.4 no
H291 . C29 . H292 . 109.5 no
O19 . C29 . H293 . 109.5 no
H291 . C29 . H293 . 109.5 no
H292 . C29 . H293 . 109.5 no
Gd2 . O10 . Mn1 . 97.45(14) yes
Gd2 . O10 . Mn2 . 101.33(16) yes
Mn1 . O10 . Mn2 . 92.42(15) yes
Gd2 . O10 . C20 . 124.5(3) yes
Mn1 . O10 . C20 . 114.7(4) yes
Mn2 . O10 . C20 . 119.9(3) yes
O10 . C20 . H201 . 109.6 no
O10 . C20 . H202 . 109.3 no
H201 . C20 . H202 . 109.5 no
O10 . C20 . H203 . 109.5 no
H201 . C20 . H203 . 109.5 no
H202 . C20 . H203 . 109.5 no
Mn2 . O238 . Mn4 . 76.43(12) yes
Mn2 . O238 . C257 . 126.2(4) yes
Mn4 . O238 . C257 . 123.1(4) yes
Mn2 . O238 . H2380 . 92.8 no
Mn4 . O238 . H2380 . 95.8 no
C257 . O238 . H2380 . 128.3 no
O238 . C257 . H2571 . 109.5 no
O238 . C257 . H2572 . 109.5 no
H2571 . C257 . H2572 . 109.5 no
O238 . C257 . H2573 . 109.4 no
H2571 . C257 . H2573 . 109.5 no
H2572 . C257 . H2573 . 109.5 no
Gd1 . O239 . Mn3 . 97.03(13) yes
Gd1 . O239 . Mn5 . 100.99(16) yes
Mn3 . O239 . Mn5 . 93.21(15) yes
Gd1 . O239 . C258 . 125.4(3) yes
Mn3 . O239 . C258 . 115.9(3) yes
Mn5 . O239 . C258 . 118.0(4) yes
O239 . C258 . H2581 . 109.4 no
O239 . C258 . H2582 . 109.6 no
H2581 . C258 . H2582 . 109.5 no
O239 . C258 . H2583 . 109.4 no
H2581 . C258 . H2583 . 109.5 no
H2582 . C258 . H2583 . 109.5 no
Mn5 . O240 . Gd2 . 99.00(14) yes
Mn5 . O240 . Mn3 . 96.03(17) yes
Gd2 . O240 . Mn3 . 100.77(16) yes
Mn5 . O240 . C259 . 118.0(4) yes
Gd2 . O240 . C259 . 121.6(4) yes
Mn3 . O240 . C259 . 116.9(4) yes
O240 . C259 . H2591 . 109.5 no
O240 . C259 . H2592 . 109.7 no
H2591 . C259 . H2592 . 109.5 no
O240 . C259 . H2593 . 109.2 no
H2591 . C259 . H2593 . 109.5 no
H2592 . C259 . H2593 . 109.5 no
Mn5 . O241 . C260 . 126.7(4) yes
Mn5 . O241 . H2410 . 95.2 no
C260 . O241 . H2410 . 122.4 no
O241 . C260 . H2601 . 109.6 no
O241 . C260 . H2602 . 109.1 no
H2601 . C260 . H2602 . 109.5 no
O241 . C260 . H2603 . 109.7 no
H2601 . C260 . H2603 . 109.5 no
H2602 . C260 . H2603 . 109.5 no
Gd1 . O242 . C261 . 137.7(4) yes
Gd1 . O242 . H2420 . 101.1 no
C261 . O242 . H2420 . 119.3 no
O242 . C261 . H2611 . 109.3 no
O242 . C261 . H2612 . 109.5 no
H2611 . C261 . H2612 . 109.5 no
O242 . C261 . H2613 . 109.6 no
H2611 . C261 . H2613 . 109.5 no
H2612 . C261 . H2613 . 109.5 no
Gd2 . O243 . C262 . 137.6(4) yes
Gd2 . O243 . H2430 . 101.1 no
C262 . O243 . H2430 . 119.8 no
O243 . C262 . H2621 . 109.6 no
O243 . C262 . H2622 . 109.1 no
H2621 . C262 . H2622 . 109.5 no
O243 . C262 . H2623 . 109.8 no
H2621 . C262 . H2623 . 109.5 no
H2622 . C262 . H2623 . 109.5 no
N10 . C263 . C30 . 169(3) yes
C263 . C30 . H301 . 109.4 no
C263 . C30 . H302 . 109.7 no
H301 . C30 . H302 . 109.5 no
C263 . C30 . H303 . 109.3 no
H301 . C30 . H303 . 109.5 no
H302 . C30 . H303 . 109.5 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
Mn1 . Mn3 . 3.0754(13) yes
Mn1 . O13 . 1.884(4) yes
Mn1 . O11 . 1.842(5) yes
Mn1 . N221 . 2.034(5) yes
Mn1 . O233 . 2.202(4) yes
Mn1 . O19 . 1.953(4) yes
Mn1 . O10 . 2.338(4) yes
Mn2 . O24 . 1.907(4) yes
Mn2 . O12 . 1.858(5) yes
Mn2 . N222 . 2.002(5) yes
Mn2 . O19 . 2.226(4) yes
Mn2 . O10 . 1.935(4) yes
Mn2 . O238 . 2.382(4) yes
Mn3 . O13 . 1.904(4) yes
Mn3 . O231 . 2.206(4) yes
Mn3 . O237 . 1.861(4) yes
Mn3 . N223 . 2.035(5) yes
Mn3 . O239 . 2.333(4) yes
Mn3 . O240 . 1.963(4) yes
Mn4 . O24 . 1.906(4) yes
Mn4 . O232 . 1.931(4) yes
Mn4 . O14 . 1.880(4) yes
Mn4 . N224 . 2.034(6) yes
Mn4 . O236 . 2.119(4) yes
Mn4 . O238 . 2.530(4) yes
Mn5 . O56 . 1.904(4) yes
Mn5 . O15 . 1.868(4) yes
Mn5 . N225 . 2.014(5) yes
Mn5 . O239 . 1.940(4) yes
Mn5 . O240 . 2.223(4) yes
Mn5 . O241 . 2.345(4) yes
Mn6 . O56 . 1.903(4) yes
Mn6 . O234 . 2.100(4) yes
Mn6 . O235 . 1.949(4) yes
Mn6 . O16 . 1.874(5) yes
Mn6 . N226 . 2.010(5) yes
Gd1 . O13 . 2.414(4) yes
Gd1 . O24 . 2.431(4) yes
Gd1 . O56 . 2.403(4) yes
Gd1 . O236 . 2.508(4) yes
Gd1 . O28 . 2.327(4) yes
Gd1 . O48 . 2.393(4) yes
Gd1 . O19 . 2.622(4) yes
Gd1 . O239 . 2.585(4) yes
Gd1 . O242 . 2.398(4) yes
Gd2 . O13 . 2.408(4) yes
Gd2 . O24 . 2.385(4) yes
Gd2 . O56 . 2.467(4) yes
Gd2 . O234 . 2.488(4) yes
Gd2 . O27 . 2.336(4) yes
Gd2 . O47 . 2.383(4) yes
Gd2 . O10 . 2.572(4) yes
Gd2 . O240 . 2.588(4) yes
Gd2 . O243 . 2.408(4) yes
O11 . C11 . 1.316(7) yes
C11 . C21 . 1.423(9) yes
C11 . C61 . 1.403(9) yes
C21 . C31 . 1.402(9) yes
C21 . C211 . 1.468(9) yes
C31 . C41 . 1.373(9) yes
C31 . H311 . 0.950 no
C41 . C51 . 1.397(9) yes
C41 . H411 . 0.950 no
C51 . C61 . 1.384(9) yes
C51 . H511 . 0.950 no
C61 . H611 . 0.950 no
C211 . N221 . 1.313(8) yes
C211 . C241 . 1.524(9) yes
N221 . O231 . 1.362(6) yes
C241 . C250 . 1.39(2) yes
C241 . H2411 . 0.950 no
C241 . H2412 . 0.950 no
C251 . H2511 . 0.950 no
C251 . H2512 . 0.950 no
C251 . H2513 . 0.950 no
C250 . H2501 . 0.950 no
C250 . H2502 . 0.950 no
C250 . H2503 . 0.950 no
C12 . O12 . 1.315(7) yes
C12 . C22 . 1.428(8) yes
C12 . C62 . 1.403(9) yes
C22 . C32 . 1.392(9) yes
C22 . C212 . 1.459(9) yes
C32 . C42 . 1.379(10) yes
C32 . H321 . 0.950 no
C42 . C52 . 1.397(10) yes
C42 . H421 . 0.950 no
C52 . C62 . 1.357(9) yes
C52 . H521 . 0.950 no
C62 . H621 . 0.950 no
C212 . N222 . 1.302(8) yes
C212 . C242 . 1.503(8) yes
N222 . O232 . 1.369(6) yes
C242 . C252 . 1.520(9) yes
C242 . H2421 . 0.950 no
C242 . H2422 . 0.950 no
C252 . H2521 . 0.950 no
C252 . H2522 . 0.950 no
C252 . H2523 . 0.950 no
O237 . C13 . 1.333(8) yes
C13 . C23 . 1.396(10) yes
C13 . C63 . 1.425(9) yes
C23 . C33 . 1.404(9) yes
C23 . C213 . 1.493(9) yes
C33 . C43 . 1.388(11) yes
C33 . H331 . 0.950 no
C43 . C53 . 1.375(12) yes
C43 . H431 . 0.950 no
C53 . C63 . 1.371(10) yes
C53 . H531 . 0.950 no
C63 . H631 . 0.950 no
C213 . N223 . 1.291(8) yes
C213 . C243 . 1.473(9) yes
N223 . O233 . 1.382(6) yes
C243 . C253 . 1.521(10) yes
C243 . H2431 . 0.950 no
C243 . H2432 . 0.950 no
C253 . H2531 . 0.950 no
C253 . H2532 . 0.950 no
C253 . H2533 . 0.950 no
O14 . C14 . 1.313(8) yes
C14 . C24 . 1.413(9) yes
C14 . C64 . 1.401(9) yes
C24 . C34 . 1.404(9) yes
C24 . C214 . 1.471(9) yes
C34 . C44 . 1.368(9) yes
C34 . H341 . 0.950 no
C44 . C54 . 1.390(11) yes
C44 . H441 . 0.950 no
C54 . C64 . 1.382(10) yes
C54 . H541 . 0.950 no
C64 . H641 . 0.950 no
C214 . N224 . 1.290(8) yes
C214 . C244 . 1.506(9) yes
N224 . O234 . 1.364(6) yes
C244 . C254 . 1.544(9) yes
C244 . H2441 . 0.950 no
C244 . H2442 . 0.950 no
C254 . H2541 . 0.950 no
C254 . H2542 . 0.950 no
C254 . H2543 . 0.950 no
C15 . O15 . 1.316(7) yes
C15 . C25 . 1.406(9) yes
C15 . C65 . 1.397(9) yes
C25 . C35 . 1.394(8) yes
C25 . C215 . 1.459(9) yes
C35 . C45 . 1.372(9) yes
C35 . H351 . 0.950 no
C45 . C55 . 1.384(9) yes
C45 . H451 . 0.950 no
C55 . C65 . 1.374(9) yes
C55 . H551 . 0.950 no
C65 . H651 . 0.950 no
C215 . N225 . 1.325(8) yes
C215 . C245 . 1.503(9) yes
N225 . O235 . 1.339(6) yes
C245 . C255 . 1.538(10) yes
C245 . H2451 . 0.950 no
C245 . H2452 . 0.950 no
C255 . H2551 . 0.950 no
C255 . H2552 . 0.950 no
C255 . H2553 . 0.950 no
C16 . O16 . 1.341(8) yes
C16 . C26 . 1.408(9) yes
C16 . C66 . 1.388(10) yes
C26 . C36 . 1.404(9) yes
C26 . C216 . 1.475(9) yes
C36 . C46 . 1.390(10) yes
C36 . H361 . 0.950 no
C46 . C56 . 1.363(10) yes
C46 . H461 . 0.950 no
C56 . C66 . 1.379(10) yes
C56 . H561 . 0.950 no
C66 . H661 . 0.950 no
C216 . N226 . 1.297(8) yes
C216 . C246 . 1.491(9) yes
N226 . O236 . 1.368(6) yes
C246 . C256 . 1.521(10) yes
C246 . H2461 . 0.950 no
C246 . H2462 . 0.950 no
C256 . H2561 . 0.950 no
C256 . H2562 . 0.950 no
C256 . H2563 . 0.950 no
C17 . C27 . 1.510(9) yes
C17 . H171 . 0.950 no
C17 . H172 . 0.950 no
C17 . H173 . 0.950 no
O27 . C27 . 1.275(8) yes
C27 . C37 . 1.408(10) yes
C37 . C47 . 1.384(9) yes
C37 . H371 . 0.950 no
C47 . O47 . 1.284(7) yes
C47 . C57 . 1.509(9) yes
C57 . H571 . 0.950 no
C57 . H572 . 0.950 no
C57 . H573 . 0.950 no
C18 . C28 . 1.497(9) yes
C18 . H181 . 0.950 no
C18 . H182 . 0.950 no
C18 . H183 . 0.950 no
O28 . C28 . 1.252(7) yes
C28 . C38 . 1.432(9) yes
C38 . C48 . 1.376(9) yes
C38 . H381 . 0.950 no
C48 . O48 . 1.289(7) yes
C48 . C58 . 1.520(9) yes
C58 . H581 . 0.950 no
C58 . H582 . 0.950 no
C58 . H583 . 0.950 no
O19 . C29 . 1.437(7) yes
C29 . H291 . 0.950 no
C29 . H292 . 0.950 no
C29 . H293 . 0.950 no
O10 . C20 . 1.443(6) yes
C20 . H201 . 0.950 no
C20 . H202 . 0.950 no
C20 . H203 . 0.950 no
O238 . C257 . 1.432(7) yes
O238 . H2380 . 0.850 no
C257 . H2571 . 0.950 no
C257 . H2572 . 0.950 no
C257 . H2573 . 0.950 no
O239 . C258 . 1.440(7) yes
C258 . H2581 . 0.950 no
C258 . H2582 . 0.950 no
C258 . H2583 . 0.950 no
O240 . C259 . 1.436(7) yes
C259 . H2591 . 0.950 no
C259 . H2592 . 0.950 no
C259 . H2593 . 0.950 no
O241 . C260 . 1.424(8) yes
O241 . H2410 . 0.850 no
C260 . H2601 . 0.950 no
C260 . H2602 . 0.950 no
C260 . H2603 . 0.950 no
O242 . C261 . 1.431(7) yes
O242 . H2420 . 0.850 no
C261 . H2611 . 0.950 no
C261 . H2612 . 0.950 no
C261 . H2613 . 0.950 no
O243 . C262 . 1.410(7) yes
O243 . H2430 . 0.850 no
C262 . H2621 . 0.950 no
C262 . H2622 . 0.950 no
C262 . H2623 . 0.950 no
N10 . C263 . 1.157(18) yes
C263 . C30 . 1.291(18) yes
C30 . H301 . 0.950 no
C30 . H302 . 0.950 no
C30 . H303 . 0.950 no
