#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/11/7021108.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_7021108
loop_
_publ_author_name
'Chen, Hui'
'Ma, Cheng-Bing'
'Hu, Ming-Qiang'
'Wen, Hui-Min'
'Cui, Hong-Hua'
'Liu, Jin-Ying'
'Song, Xiao-Wei'
'Chen, Chang-Neng'
_publ_section_title
;
 Octanuclear Mn(III)6Mn(II)Ln (Ln = Gd, Dy and Er) clusters with a novel
 core topology: syntheses, structures, and magnetic properties.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4908
_journal_page_last               4914
_journal_paper_doi               10.1039/c2dt32739b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C63 H128.5 Gd Mn7 N6.5 O34'
_chemical_formula_weight         2063.05
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.522(2)
_cell_angle_beta                 91.442(2)
_cell_angle_gamma                117.355(2)
_cell_formula_units_Z            2
_cell_length_a                   15.953(3)
_cell_length_b                   16.180(3)
_cell_length_c                   19.858(4)
_cell_measurement_reflns_used    13988
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      2.5417
_cell_volume                     4492.1(15)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            53704
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    1.758
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2124
_exptl_crystal_size_max          0.6700
_exptl_crystal_size_mid          0.2500
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         1.268
_refine_diff_density_min         -1.292
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1047
_refine_ls_number_reflns         20399
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0480P)²+5.2238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                19071
_reflns_number_total             20399
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32739b.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C63 H128.50 Gd Mn7 N6.50 O34'
_cod_database_code               7021108
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.004082(9) 0.220568(9) 0.219388(6) 0.01782(4) Uani 1 1 d . . .
Mn1 Mn 0.04293(3) 0.02650(3) 0.216162(19) 0.01766(8) Uani 1 1 d . . .
Mn2 Mn 0.29854(3) 0.11451(3) 0.204433(19) 0.01620(8) Uani 1 1 d . . .
Mn3 Mn 0.42685(3) 0.19048(3) 0.35108(2) 0.02078(9) Uani 1 1 d U . .
Mn4 Mn 0.39295(3) 0.32232(3) 0.19686(2) 0.01707(8) Uani 1 1 d . . .
Mn5 Mn 0.24193(3) 0.25586(3) 0.283658(19) 0.01481(8) Uani 1 1 d . . .
Mn6 Mn 0.40787(3) 0.49312(3) 0.31366(2) 0.01794(8) Uani 1 1 d . . .
Mn7 Mn 0.15840(3) 0.38740(3) 0.34787(2) 0.01931(9) Uani 1 1 d . B .
O1 O -0.13048(15) 0.18556(17) 0.14843(11) 0.0321(5) Uani 1 1 d . . .
O2 O -0.1009(2) 0.2141(3) 0.04373(14) 0.0762(12) Uani 1 1 d . . .
O3 O -0.11316(14) 0.10373(14) 0.27010(10) 0.0260(4) Uani 1 1 d . . .
O4 O -0.09701(15) -0.02711(15) 0.25276(11) 0.0292(5) Uani 1 1 d . . .
O5 O 0.01208(13) 0.08983(13) 0.15424(9) 0.0211(4) Uani 1 1 d . . .
O6 O 0.17075(13) 0.03057(13) 0.17510(9) 0.0204(4) Uani 1 1 d . . .
O7 O 0.06409(15) -0.04120(14) 0.28210(10) 0.0246(4) Uani 1 1 d . . .
O8 O 0.0810(2) 0.05678(16) 0.37825(11) 0.0389(6) Uani 1 1 d . . .
O9 O 0.32375(15) 0.00942(14) 0.21048(10) 0.0253(4) Uani 1 1 d . . .
O10 O 0.39838(16) 0.04538(15) 0.31501(10) 0.0281(4) Uani 1 1 d . . .
O11 O 0.33676(14) 0.11686(13) 0.10144(9) 0.0220(4) Uani 1 1 d . . .
O12 O 0.40413(14) 0.27310(13) 0.10382(9) 0.0218(4) Uani 1 1 d . . .
O13 O 0.42766(13) 0.20991(13) 0.23707(9) 0.0190(4) Uani 1 1 d . . .
O14 O 0.49828(14) 0.34182(14) 0.39490(10) 0.0254(4) Uani 1 1 d . . .
O15 O 0.52619(14) 0.41275(14) 0.19861(11) 0.0272(4) Uani 1 1 d . . .
O16 O 0.54251(16) 0.54200(15) 0.26440(13) 0.0360(5) Uani 1 1 d . . .
O17 O 0.46289(15) 0.48207(14) 0.39416(10) 0.0269(4) Uani 1 1 d . . .
O18 O 0.28055(14) 0.49216(13) 0.35983(11) 0.0243(4) Uani 1 1 d . . .
O19 O 0.35707(17) 0.51925(15) 0.23197(10) 0.0295(5) Uani 1 1 d . . .
O20 O 0.34377(16) 0.40754(14) 0.14693(10) 0.0270(4) Uani 1 1 d . . .
O21 O 0.21988(14) 0.30839(14) 0.36861(9) 0.0224(4) Uani 1 1 d . B .
O22 O 0.03552(13) 0.28309(13) 0.33742(9) 0.0216(4) Uani 1 1 d . B .
O23 O 0.10293(15) 0.46652(14) 0.32527(12) 0.0296(5) Uani 1 1 d . . .
O24 O 0.00226(15) 0.37111(15) 0.23499(11) 0.0289(4) Uani 1 1 d . . .
O25 O 0.16828(13) 0.32470(13) 0.24735(9) 0.0206(4) Uani 1 1 d . . .
O26 O 0.09865(13) 0.14755(13) 0.27351(9) 0.0193(4) Uani 1 1 d . . .
O27 O 0.27024(12) 0.21758(12) 0.19756(9) 0.0162(3) Uani 1 1 d . . .
O28 O 0.28612(13) 0.16508(13) 0.31813(10) 0.0216(4) Uani 1 1 d . . .
O29 O 0.36940(13) 0.36526(12) 0.28217(9) 0.0181(4) Uani 1 1 d . . .
O30 O 0.3577(3) 0.1484(2) 0.45128(15) 0.0662(9) Uani 1 1 d U . .
O31 O 0.4942(3) 0.1661(2) 0.45076(15) 0.0641(9) Uani 1 1 d U . .
O32 O 0.4198(3) 0.1229(2) 0.53732(16) 0.0687(9) Uani 1 1 d U . .
O33 O 0.06424(17) 0.27793(17) 0.11463(11) 0.0300(5) Uani 1 1 d . . .
H33D H 0.0186 0.2634 0.0856 0.045 Uiso 1 1 calc R . .
O34 O 0.19039(17) 0.21745(19) 0.06848(11) 0.0300(5) Uani 1 1 d . . .
N1 N -0.01872(17) -0.08949(17) 0.13587(12) 0.0246(5) Uani 1 1 d . . .
N2 N 0.42421(14) 0.14735(13) 0.47351(9) 0.0092(3) Uiso 1 1 d U . .
N3 N 0.58611(17) 0.24511(17) 0.32799(12) 0.0247(5) Uani 1 1 d . . .
N4 N 0.46536(17) 0.63614(16) 0.36046(12) 0.0233(5) Uani 1 1 d . . .
N5 N 0.13542(19) 0.37710(19) 0.46058(13) 0.0291(5) Uani 1 1 d U . .
N6 N 0.2164(4) -0.2664(4) 0.4943(3) 0.0967(18) Uani 1 1 d D . .
C1 C -0.1526(3) 0.1984(3) 0.09036(17) 0.0414(9) Uani 1 1 d . . .
C2 C -0.2496(3) 0.1957(3) 0.07845(18) 0.0448(9) Uani 1 1 d . . .
C3 C -0.2340(4) 0.2960(4) 0.1009(3) 0.0664(14) Uani 1 1 d . . .
H3A H -0.2943 0.2977 0.0941 0.100 Uiso 1 1 calc R . .
H3B H -0.1878 0.3384 0.0736 0.100 Uiso 1 1 calc R . .
H3C H -0.2101 0.3162 0.1493 0.100 Uiso 1 1 calc R . .
C4 C -0.3218(3) 0.1302(4) 0.1217(2) 0.0574(12) Uani 1 1 d . . .
H4A H -0.3829 0.1296 0.1132 0.086 Uiso 1 1 calc R . .
H4B H -0.2990 0.1529 0.1701 0.086 Uiso 1 1 calc R . .
H4C H -0.3297 0.0662 0.1093 0.086 Uiso 1 1 calc R . .
C5 C -0.2850(3) 0.1652(3) 0.00230(19) 0.0523(11) Uani 1 1 d . . .
H5A H -0.3468 0.1638 -0.0049 0.078 Uiso 1 1 calc R . .
H5B H -0.2915 0.1023 -0.0130 0.078 Uiso 1 1 calc R . .
H5C H -0.2395 0.2102 -0.0239 0.078 Uiso 1 1 calc R . .
C6 C -0.1407(2) 0.0180(2) 0.27301(14) 0.0230(6) Uani 1 1 d . . .
C7 C -0.2361(2) -0.0380(2) 0.30138(15) 0.0263(6) Uani 1 1 d . . .
C8 C -0.2685(3) 0.0268(3) 0.3409(3) 0.0648(14) Uani 1 1 d . . .
H8A H -0.3294 -0.0110 0.3581 0.097 Uiso 1 1 calc R . .
H8B H -0.2759 0.0669 0.3108 0.097 Uiso 1 1 calc R . .
H8C H -0.2213 0.0663 0.3793 0.097 Uiso 1 1 calc R . .
C9 C -0.3064(3) -0.0984(3) 0.23960(19) 0.0501(10) Uani 1 1 d . . .
H9A H -0.3689 -0.1360 0.2548 0.075 Uiso 1 1 calc R . .
H9B H -0.2845 -0.1406 0.2153 0.075 Uiso 1 1 calc R . .
H9C H -0.3110 -0.0575 0.2090 0.075 Uiso 1 1 calc R . .
C10 C -0.2269(3) -0.1027(3) 0.3475(2) 0.0467(9) Uani 1 1 d . . .
H10A H -0.2878 -0.1386 0.3654 0.070 Uiso 1 1 calc R . .
H10B H -0.1784 -0.0645 0.3856 0.070 Uiso 1 1 calc R . .
H10C H -0.2085 -0.1464 0.3212 0.070 Uiso 1 1 calc R . .
C11 C -0.0358(2) 0.0361(2) 0.09006(14) 0.0296(6) Uani 1 1 d . . .
H11A H 0.0101 0.0475 0.0554 0.036 Uiso 1 1 calc R . .
H11B H -0.0832 0.0552 0.0753 0.036 Uiso 1 1 calc R . .
C12 C -0.0850(2) -0.0681(2) 0.09668(16) 0.0314(7) Uani 1 1 d . . .
H12A H -0.1428 -0.0830 0.1206 0.038 Uiso 1 1 calc R . .
H12B H -0.1041 -0.1071 0.0508 0.038 Uiso 1 1 calc R . .
C13 C -0.0711(2) -0.1816(2) 0.15934(18) 0.0361(7) Uani 1 1 d . . .
H13A H -0.0979 -0.2319 0.1197 0.054 Uiso 1 1 calc R . .
H13B H -0.1225 -0.1814 0.1853 0.054 Uiso 1 1 calc R . .
H13C H -0.0278 -0.1923 0.1885 0.054 Uiso 1 1 calc R . .
C14 C 0.0570(2) -0.0905(2) 0.09347(15) 0.0299(7) Uani 1 1 d . . .
H14A H 0.0691 -0.0473 0.0598 0.036 Uiso 1 1 calc R . .
H14B H 0.0357 -0.1549 0.0682 0.036 Uiso 1 1 calc R . .
C15 C 0.1466(2) -0.0604(2) 0.13818(15) 0.0266(6) Uani 1 1 d . . .
H15A H 0.1365 -0.1057 0.1700 0.032 Uiso 1 1 calc R . .
H15B H 0.1980 -0.0575 0.1101 0.032 Uiso 1 1 calc R . .
C16 C 0.0731(2) -0.0186(2) 0.34788(14) 0.0248(6) Uani 1 1 d . . .
C17 C 0.0748(2) -0.0940(2) 0.38665(16) 0.0305(6) Uani 1 1 d . . .
C18 C -0.0226(3) -0.1809(3) 0.3730(2) 0.0532(11) Uani 1 1 d . . .
H18A H -0.0228 -0.2299 0.3973 0.080 Uiso 1 1 calc R . .
H18B H -0.0364 -0.2047 0.3239 0.080 Uiso 1 1 calc R . .
H18C H -0.0710 -0.1638 0.3889 0.080 Uiso 1 1 calc R . .
C19 C 0.1498(3) -0.1200(3) 0.3600(2) 0.0521(10) Uani 1 1 d . . .
H19A H 0.1514 -0.1683 0.3843 0.078 Uiso 1 1 calc R . .
H19B H 0.2120 -0.0639 0.3675 0.078 Uiso 1 1 calc R . .
H19C H 0.1341 -0.1446 0.3111 0.078 Uiso 1 1 calc R . .
C20 C 0.0992(4) -0.0564(3) 0.46323(19) 0.0572(12) Uani 1 1 d . . .
H20A H 0.1000 -0.1053 0.4872 0.086 Uiso 1 1 calc R . .
H20B H 0.0514 -0.0391 0.4804 0.086 Uiso 1 1 calc R . .
H20C H 0.1617 -0.0008 0.4710 0.086 Uiso 1 1 calc R . .
C21 C 0.3650(2) -0.0070(2) 0.25916(15) 0.0248(6) Uani 1 1 d . . .
C22 C 0.3747(3) -0.0974(2) 0.24290(17) 0.0362(8) Uani 1 1 d . . .
C23 C 0.2834(3) -0.1780(3) 0.2075(3) 0.0550(11) Uani 1 1 d . . .
H23A H 0.2331 -0.1918 0.2382 0.082 Uiso 1 1 calc R . .
H23B H 0.2923 -0.2340 0.1953 0.082 Uiso 1 1 calc R . .
H23C H 0.2656 -0.1606 0.1661 0.082 Uiso 1 1 calc R . .
C24 C 0.4517(3) -0.0779(3) 0.1948(3) 0.0589(12) Uani 1 1 d . . .
H24A H 0.4599 -0.1343 0.1833 0.088 Uiso 1 1 calc R . .
H24B H 0.5114 -0.0255 0.2171 0.088 Uiso 1 1 calc R . .
H24C H 0.4335 -0.0614 0.1531 0.088 Uiso 1 1 calc R . .
C25 C 0.4009(6) -0.1225(4) 0.3085(2) 0.104(3) Uani 1 1 d . . .
H25A H 0.3500 -0.1352 0.3385 0.156 Uiso 1 1 calc R . .
H25B H 0.4600 -0.0698 0.3314 0.156 Uiso 1 1 calc R . .
H25C H 0.4097 -0.1787 0.2978 0.156 Uiso 1 1 calc R . .
C26 C 0.37256(18) 0.18831(19) 0.07362(13) 0.0189(5) Uani 1 1 d . . .
C27 C 0.3839(2) 0.1758(2) -0.00272(14) 0.0278(6) Uani 1 1 d . . .
C28 C 0.3000(4) 0.0824(3) -0.03546(19) 0.0659(14) Uani 1 1 d . . .
H28A H 0.3050 0.0717 -0.0846 0.099 Uiso 1 1 calc R . .
H28B H 0.2407 0.0848 -0.0279 0.099 Uiso 1 1 calc R . .
H28C H 0.3007 0.0308 -0.0149 0.099 Uiso 1 1 calc R . .
C29 C 0.3819(3) 0.2539(3) -0.03590(17) 0.0421(8) Uani 1 1 d . . .
H29A H 0.3891 0.2433 -0.0847 0.063 Uiso 1 1 calc R . .
H29B H 0.4340 0.3146 -0.0144 0.063 Uiso 1 1 calc R . .
H29C H 0.3213 0.2544 -0.0302 0.063 Uiso 1 1 calc R . .
C30 C 0.4766(4) 0.1731(5) -0.0093(2) 0.0702(16) Uani 1 1 d . . .
H30A H 0.4867 0.1647 -0.0577 0.105 Uiso 1 1 calc R . .
H30B H 0.4748 0.1204 0.0111 0.105 Uiso 1 1 calc R . .
H30C H 0.5287 0.2323 0.0143 0.105 Uiso 1 1 calc R . .
C31 C 0.50871(19) 0.2056(2) 0.21060(14) 0.0231(6) Uani 1 1 d . . .
H31A H 0.5168 0.2245 0.1648 0.028 Uiso 1 1 calc R . .
H31B H 0.5002 0.1405 0.2066 0.028 Uiso 1 1 calc R . .
C32 C 0.5950(2) 0.2724(2) 0.25966(15) 0.0264(6) Uani 1 1 d . . .
H32B H 0.6523 0.2723 0.2417 0.032 Uiso 1 1 calc R . .
H32C H 0.6029 0.3372 0.2630 0.032 Uiso 1 1 calc R . .
C33 C 0.6213(2) 0.1753(2) 0.33163(17) 0.0348(7) Uani 1 1 d . . .
H33B H 0.6876 0.2025 0.3215 0.052 Uiso 1 1 calc R . .
H33C H 0.5829 0.1186 0.2982 0.052 Uiso 1 1 calc R . .
H33A H 0.6166 0.1586 0.3776 0.052 Uiso 1 1 calc R . .
C34 C 0.6406(2) 0.3272(2) 0.38182(16) 0.0303(7) Uani 1 1 d . . .
H34A H 0.7068 0.3614 0.3705 0.036 Uiso 1 1 calc R . .
H34B H 0.6417 0.3051 0.4258 0.036 Uiso 1 1 calc R . .
C35 C 0.5975(2) 0.3940(2) 0.38906(17) 0.0310(7) Uani 1 1 d . . .
H35A H 0.6285 0.4424 0.4301 0.037 Uiso 1 1 calc R . .
H35B H 0.6078 0.4263 0.3487 0.037 Uiso 1 1 calc R . .
C36 C 0.57217(19) 0.49960(19) 0.22390(14) 0.0217(5) Uani 1 1 d . . .
C37 C 0.6700(2) 0.5547(2) 0.19851(16) 0.0266(6) Uani 1 1 d . . .
C38 C 0.7046(2) 0.4894(3) 0.1607(2) 0.0420(8) Uani 1 1 d . . .
H38A H 0.7125 0.4509 0.1921 0.063 Uiso 1 1 calc R . .
H38B H 0.7654 0.5271 0.1434 0.063 Uiso 1 1 calc R . .
H38C H 0.6579 0.4481 0.1224 0.063 Uiso 1 1 calc R . .
C39 C 0.7415(2) 0.6183(3) 0.2591(2) 0.0447(9) Uani 1 1 d . . .
H39A H 0.7492 0.5794 0.2901 0.067 Uiso 1 1 calc R . .
H39B H 0.7184 0.6594 0.2834 0.067 Uiso 1 1 calc R . .
H39C H 0.8027 0.6570 0.2426 0.067 Uiso 1 1 calc R . .
C40 C 0.6575(3) 0.6148(3) 0.1494(2) 0.0489(10) Uani 1 1 d . . .
H40A H 0.6354 0.6568 0.1737 0.073 Uiso 1 1 calc R . .
H40B H 0.6107 0.5734 0.1112 0.073 Uiso 1 1 calc R . .
H40C H 0.7183 0.6525 0.1321 0.073 Uiso 1 1 calc R . .
C41 C 0.5196(3) 0.5659(2) 0.44014(18) 0.0406(9) Uani 1 1 d . . .
H41A H 0.5766 0.5637 0.4587 0.049 Uiso 1 1 calc R . .
H41B H 0.4834 0.5713 0.4787 0.049 Uiso 1 1 calc R . .
C42 C 0.5492(2) 0.6500(2) 0.40486(19) 0.0378(8) Uani 1 1 d . . .
H42A H 0.5714 0.7081 0.4389 0.045 Uiso 1 1 calc R . .
H42B H 0.6017 0.6565 0.3769 0.045 Uiso 1 1 calc R . .
C43 C 0.4976(3) 0.7044(2) 0.31269(18) 0.0385(8) Uani 1 1 d . . .
H43A H 0.5229 0.7684 0.3382 0.058 Uiso 1 1 calc R . .
H43B H 0.4440 0.6917 0.2804 0.058 Uiso 1 1 calc R . .
H43C H 0.5473 0.6986 0.2877 0.058 Uiso 1 1 calc R . .
C44 C 0.3942(2) 0.6491(2) 0.40177(17) 0.0306(7) Uani 1 1 d . . .
H44A H 0.4079 0.7159 0.4074 0.037 Uiso 1 1 calc R . .
H44B H 0.3989 0.6331 0.4477 0.037 Uiso 1 1 calc R . .
C45 C 0.2957(2) 0.5874(2) 0.36764(18) 0.0322(7) Uani 1 1 d . . .
H45A H 0.2486 0.5948 0.3960 0.039 Uiso 1 1 calc R . .
H45B H 0.2892 0.6048 0.3225 0.039 Uiso 1 1 calc R . .
C46 C 0.3396(2) 0.4810(2) 0.16969(14) 0.0219(5) Uani 1 1 d . . .
C47 C 0.3080(2) 0.5299(2) 0.12063(15) 0.0300(6) Uani 1 1 d . . .
C48 C 0.2859(4) 0.4760(3) 0.04800(19) 0.0629(14) Uani 1 1 d . . .
H48A H 0.2348 0.4117 0.0470 0.094 Uiso 1 1 calc R . .
H48B H 0.3427 0.4736 0.0327 0.094 Uiso 1 1 calc R . .
H48C H 0.2658 0.5081 0.0176 0.094 Uiso 1 1 calc R . .
C49 C 0.2186(3) 0.5329(3) 0.1445(2) 0.0442(9) Uani 1 1 d . . .
H49A H 0.1673 0.4684 0.1420 0.066 Uiso 1 1 calc R . .
H49B H 0.1995 0.5666 0.1150 0.066 Uiso 1 1 calc R . .
H49C H 0.2319 0.5656 0.1917 0.066 Uiso 1 1 calc R . .
C50 C 0.3875(3) 0.6308(3) 0.1243(2) 0.0544(11) Uani 1 1 d . . .
H50A H 0.4003 0.6639 0.1714 0.082 Uiso 1 1 calc R . .
H50B H 0.3681 0.6639 0.0944 0.082 Uiso 1 1 calc R . .
H50C H 0.4450 0.6294 0.1095 0.082 Uiso 1 1 calc R . .
C51 C 0.2382(3) 0.3028(3) 0.43582(16) 0.0483(10) Uani 1 1 d U . .
H51A H 0.3063 0.3208 0.4445 0.058 Uiso 1 1 calc R A 1
H51B H 0.2012 0.2366 0.4430 0.058 Uiso 1 1 calc R A 1
C52 C 0.2155(7) 0.3621(8) 0.4844(3) 0.0378(18) Uani 0.656(18) 1 d PU B 1
H52A H 0.2725 0.4243 0.4963 0.045 Uiso 0.656(18) 1 calc PR B 1
H52B H 0.2002 0.3338 0.5266 0.045 Uiso 0.656(18) 1 calc PR B 1
C52' C 0.1730(10) 0.3124(12) 0.4821(5) 0.031(3) Uani 0.344(18) 1 d P B 2
H52C H 0.2059 0.3381 0.5287 0.037 Uiso 0.344(18) 1 calc PR B 2
H52D H 0.1191 0.2494 0.4832 0.037 Uiso 0.344(18) 1 calc PR B 2
C53 C 0.1527(4) 0.4659(3) 0.5017(2) 0.0621(13) Uani 1 1 d . B .
H53A H 0.1416 0.4566 0.5491 0.093 Uiso 1 1 calc R . .
H53B H 0.1097 0.4875 0.4837 0.093 Uiso 1 1 calc R . .
H53C H 0.2185 0.5133 0.4999 0.093 Uiso 1 1 calc R . .
C54 C 0.0364(3) 0.3060(4) 0.45780(19) 0.0699(16) Uani 1 1 d . B .
H54A H 0.0343 0.2537 0.4797 0.084 Uiso 1 1 calc R . .
H54B H 0.0028 0.3344 0.4857 0.084 Uiso 1 1 calc R . .
C55 C -0.0135(3) 0.2683(5) 0.39436(19) 0.085(2) Uani 1 1 d . . .
H55A H -0.0508 0.1993 0.3928 0.102 Uiso 1 1 calc R B .
H55B H -0.0595 0.2930 0.3905 0.102 Uiso 1 1 calc R . .
C56 C 0.0353(2) 0.4432(2) 0.27860(16) 0.0272(6) Uani 1 1 d . . .
C57 C -0.0075(3) 0.5112(3) 0.2791(2) 0.0425(9) Uani 1 1 d . . .
C58 C -0.1080(3) 0.4581(4) 0.3006(2) 0.0589(12) Uani 1 1 d . . .
H58A H -0.1043 0.4452 0.3471 0.088 Uiso 1 1 calc R . .
H58B H -0.1434 0.3985 0.2693 0.088 Uiso 1 1 calc R . .
H58C H -0.1404 0.4968 0.2991 0.088 Uiso 1 1 calc R . .
C59 C -0.0152(3) 0.5309(3) 0.2067(3) 0.0619(12) Uani 1 1 d . . .
H59A H 0.0485 0.5643 0.1921 0.093 Uiso 1 1 calc R . .
H59B H -0.0474 0.5698 0.2059 0.093 Uiso 1 1 calc R . .
H59C H -0.0516 0.4711 0.1758 0.093 Uiso 1 1 calc R . .
C60 C 0.0494(4) 0.6009(4) 0.3292(4) 0.100(3) Uani 1 1 d . . .
H60A H 0.1133 0.6347 0.3151 0.149 Uiso 1 1 calc R . .
H60B H 0.0535 0.5853 0.3748 0.149 Uiso 1 1 calc R . .
H60C H 0.0182 0.6410 0.3303 0.149 Uiso 1 1 calc R . .
C61 C 0.3520(5) -0.0987(4) 0.4919(3) 0.0678(14) Uani 1 1 d D . .
C62 C 0.2760(5) -0.1919(4) 0.4930(2) 0.0711(16) Uani 1 1 d D . .
H33E H 0.105(3) 0.264(3) 0.105(2) 0.058(14) Uiso 1 1 d . . .
H34D H 0.237(4) 0.265(4) 0.069(2) 0.058(15) Uiso 1 1 d . . .
H34C H 0.199(3) 0.194(3) 0.101(2) 0.052(13) Uiso 1 1 d . . .
H61A H 0.416(5) -0.090(5) 0.485(4) 0.13(3) Uiso 1 1 d . . .
H61B H 0.362(5) -0.056(5) 0.532(4) 0.12(2) Uiso 1 1 d . . .
H61C H 0.336(4) -0.072(4) 0.453(3) 0.10(2) Uiso 1 1 d . . .
C64 C 0.0241(16) 0.3917(16) -0.0426(10) 0.158(4) Uani 0.50 1 d PDU . .
C63 C -0.0113(17) 0.4458(15) -0.0018(10) 0.159(4) Uani 0.50 1 d PDU . .
N7 N 0.0822(13) 0.3799(13) -0.0716(8) 0.159(4) Uani 0.50 1 d PDU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
O3 Gd1 O1 79.08(8) .
O3 Gd1 O22 75.76(7) .
O1 Gd1 O22 126.90(7) .
O3 Gd1 O25 135.23(7) .
O1 Gd1 O25 145.14(8) .
O22 Gd1 O25 69.60(6) .
O3 Gd1 O5 83.35(7) .
O1 Gd1 O5 88.53(7) .
O22 Gd1 O5 132.84(7) .
O25 Gd1 O5 99.94(6) .
O3 Gd1 O24 115.09(7) .
O1 Gd1 O24 78.50(8) .
O22 Gd1 O24 71.40(7) .
O25 Gd1 O24 79.76(7) .
O5 Gd1 O24 154.42(7) .
O3 Gd1 O33 147.50(8) .
O1 Gd1 O33 75.17(8) .
O22 Gd1 O33 136.19(7) .
O25 Gd1 O33 74.12(7) .
O5 Gd1 O33 76.56(7) .
O24 Gd1 O33 78.82(7) .
O3 Gd1 O26 78.31(7) .
O1 Gd1 O26 143.92(7) .
O22 Gd1 O26 73.26(6) .
O25 Gd1 O26 65.32(6) .
O5 Gd1 O26 61.22(6) .
O24 Gd1 O26 136.95(6) .
O33 Gd1 O26 112.48(7) .
O3 Gd1 Mn7 107.17(5) .
O1 Gd1 Mn7 141.16(6) .
O22 Gd1 Mn7 32.29(5) .
O25 Gd1 Mn7 38.94(4) .
O5 Gd1 Mn7 129.92(5) .
O24 Gd1 Mn7 63.97(5) .
O33 Gd1 Mn7 105.32(6) .
O26 Gd1 Mn7 73.00(4) .
O3 Gd1 Mn1 68.69(5) .
O1 Gd1 Mn1 111.53(6) .
O22 Gd1 Mn1 101.55(5) .
O25 Gd1 Mn1 91.15(5) .
O5 Gd1 Mn1 31.35(5) .
O24 Gd1 Mn1 169.96(5) .
O33 Gd1 Mn1 102.92(5) .
O26 Gd1 Mn1 33.21(4) .
Mn7 Gd1 Mn1 106.205(15) .
O5 Mn1 O26 83.71(8) .
O5 Mn1 O7 175.19(9) .
O26 Mn1 O7 96.54(8) .
O5 Mn1 N1 83.94(9) .
O26 Mn1 N1 167.26(9) .
O7 Mn1 N1 96.04(9) .
O5 Mn1 O4 91.76(9) .
O26 Mn1 O4 96.89(8) .
O7 Mn1 O4 83.44(9) .
N1 Mn1 O4 86.59(9) .
O5 Mn1 O6 99.81(8) .
O26 Mn1 O6 99.44(7) .
O7 Mn1 O6 84.90(8) .
N1 Mn1 O6 79.63(8) .
O4 Mn1 O6 160.89(8) .
O5 Mn1 Gd1 41.14(6) .
O26 Mn1 Gd1 47.65(6) .
O7 Mn1 Gd1 136.86(6) .
N1 Mn1 Gd1 121.75(7) .
O4 Mn1 Gd1 79.25(6) .
O6 Mn1 Gd1 119.31(5) .
O6 Mn2 O9 90.30(9) .
O6 Mn2 O27 88.35(8) .
O9 Mn2 O27 178.64(8) .
O6 Mn2 O13 175.03(8) .
O9 Mn2 O13 94.37(8) .
O27 Mn2 O13 86.99(8) .
O6 Mn2 O11 92.04(8) .
O9 Mn2 O11 90.45(8) .
O27 Mn2 O11 89.53(7) .
O13 Mn2 O11 89.63(8) .
O6 Mn2 O28 100.51(7) .
O9 Mn2 O28 103.23(8) .
O27 Mn2 O28 77.09(7) .
O13 Mn2 O28 76.77(7) .
O11 Mn2 O28 161.26(7) .
O6 Mn2 Mn4 124.60(6) .
O9 Mn2 Mn4 143.06(7) .
O27 Mn2 Mn4 38.21(5) .
O13 Mn2 Mn4 51.28(6) .
O11 Mn2 Mn4 77.82(5) .
O28 Mn2 Mn4 83.59(5) .
O6 Mn2 Mn5 90.80(6) .
O9 Mn2 Mn5 144.84(6) .
O27 Mn2 Mn5 35.29(5) .
O13 Mn2 Mn5 84.41(5) .
O11 Mn2 Mn5 124.62(5) .
O28 Mn2 Mn5 42.21(5) .
Mn4 Mn2 Mn5 56.100(17) .
O28 Mn3 O10 94.16(8) .
O28 Mn3 O14 102.96(7) .
O10 Mn3 O14 162.85(8) .
O28 Mn3 O13 73.45(7) .
O10 Mn3 O13 87.02(7) .
O14 Mn3 O13 96.82(7) .
O28 Mn3 O30 82.12(11) .
O10 Mn3 O30 91.20(10) .
O14 Mn3 O30 92.10(10) .
O13 Mn3 O30 155.30(11) .
O28 Mn3 N3 148.08(8) .
O10 Mn3 N3 89.92(8) .
O14 Mn3 N3 75.05(8) .
O13 Mn3 N3 75.17(7) .
O30 Mn3 N3 129.49(11) .
O28 Mn3 O31 133.50(11) .
O10 Mn3 O31 82.20(9) .
O14 Mn3 O31 86.65(9) .
O13 Mn3 O31 151.43(10) .
O30 Mn3 O31 51.82(13) .
N3 Mn3 O31 78.42(11) .
O29 Mn4 O27 84.00(8) .
O29 Mn4 O15 99.02(8) .
O27 Mn4 O15 169.63(8) .
O29 Mn4 O12 174.10(8) .
O27 Mn4 O12 91.56(8) .
O15 Mn4 O12 86.03(8) .
O29 Mn4 O20 91.83(8) .
O27 Mn4 O20 96.24(8) .
O15 Mn4 O20 93.58(9) .
O12 Mn4 O20 84.77(8) .
O29 Mn4 O13 93.86(7) .
O27 Mn4 O13 76.85(7) .
O15 Mn4 O13 93.00(8) .
O12 Mn4 O13 88.89(7) .
O20 Mn4 O13 170.52(7) .
O29 Mn4 Mn5 43.67(6) .
O27 Mn4 Mn5 40.33(5) .
O15 Mn4 Mn5 141.63(6) .
O12 Mn4 Mn5 131.81(6) .
O20 Mn4 Mn5 95.83(6) .
O13 Mn4 Mn5 83.15(5) .
O29 Mn4 Mn2 98.38(6) .
O27 Mn4 Mn2 38.76(5) .
O15 Mn4 Mn2 130.89(7) .
O12 Mn4 Mn2 80.38(6) .
O20 Mn4 Mn2 131.25(6) .
O13 Mn4 Mn2 40.24(5) .
Mn5 Mn4 Mn2 63.285(13) .
O27 Mn5 O21 173.69(8) .
O27 Mn5 O29 81.32(8) .
O21 Mn5 O29 93.67(8) .
O27 Mn5 O28 85.40(8) .
O21 Mn5 O28 99.17(8) .
O29 Mn5 O28 98.13(8) .
O27 Mn5 O25 95.82(7) .
O21 Mn5 O25 80.60(8) .
O29 Mn5 O25 93.71(8) .
O28 Mn5 O25 168.14(8) .
O27 Mn5 O26 95.65(7) .
O21 Mn5 O26 88.75(8) .
O29 Mn5 O26 171.16(7) .
O28 Mn5 O26 89.86(8) .
O25 Mn5 O26 78.28(7) .
O27 Mn5 Mn4 41.25(5) .
O21 Mn5 Mn4 133.65(6) .
O29 Mn5 Mn4 40.07(5) .
O28 Mn5 Mn4 92.13(6) .
O25 Mn5 Mn4 96.56(5) .
O26 Mn5 Mn4 136.37(5) .
O27 Mn5 Mn2 36.56(5) .
O21 Mn5 Mn2 148.43(6) .
O29 Mn5 Mn2 93.03(5) .
O28 Mn5 Mn2 49.31(5) .
O25 Mn5 Mn2 129.64(5) .
O26 Mn5 Mn2 89.31(5) .
Mn4 Mn5 Mn2 60.615(16) .
O27 Mn5 Mn7 138.25(6) .
O21 Mn5 Mn7 37.57(6) .
O29 Mn5 Mn7 92.18(5) .
O28 Mn5 Mn7 136.29(6) .
O25 Mn5 Mn7 43.18(5) .
O26 Mn5 Mn7 84.56(5) .
Mn4 Mn5 Mn7 120.97(2) .
Mn2 Mn5 Mn7 171.503(17) .
O17 Mn6 O29 88.82(8) .
O17 Mn6 O19 173.97(9) .
O29 Mn6 O19 97.07(8) .
O17 Mn6 N4 82.79(9) .
O29 Mn6 N4 171.29(9) .
O19 Mn6 N4 91.27(9) .
O17 Mn6 O16 92.97(10) .
O29 Mn6 O16 93.56(8) .
O19 Mn6 O16 85.46(10) .
N4 Mn6 O16 84.57(9) .
O17 Mn6 O18 95.31(9) .
O29 Mn6 O18 103.74(8) .
O19 Mn6 O18 84.52(9) .
N4 Mn6 O18 79.48(8) .
O16 Mn6 O18 160.93(8) .
O18 Mn7 O22 179.00(9) .
O18 Mn7 O23 90.49(9) .
O22 Mn7 O23 89.33(9) .
O18 Mn7 O21 87.80(9) .
O22 Mn7 O21 92.41(9) .
O23 Mn7 O21 177.60(9) .
O18 Mn7 O25 97.46(8) .
O22 Mn7 O25 83.55(8) .
O23 Mn7 O25 101.17(8) .
O21 Mn7 O25 77.40(7) .
O18 Mn7 N5 98.37(9) .
O22 Mn7 N5 80.72(9) .
O23 Mn7 N5 104.06(9) .
O21 Mn7 N5 77.87(8) .
O25 Mn7 N5 149.96(9) .
O18 Mn7 Mn5 90.40(6) .
O22 Mn7 Mn5 90.33(6) .
O23 Mn7 Mn5 143.11(7) .
O21 Mn7 Mn5 35.28(5) .
O25 Mn7 Mn5 42.26(5) .
N5 Mn7 Mn5 112.27(7) .
O18 Mn7 Gd1 138.95(7) .
O22 Mn7 Gd1 42.02(6) .
O23 Mn7 Gd1 86.52(6) .
O21 Mn7 Gd1 93.66(6) .
O25 Mn7 Gd1 43.65(5) .
N5 Mn7 Gd1 122.07(7) .
Mn5 Mn7 Gd1 69.225(17) .
C1 O1 Gd1 139.8(2) .
C6 O3 Gd1 136.89(18) .
C6 O4 Mn1 128.32(19) .
C11 O5 Mn1 116.78(18) .
C11 O5 Gd1 129.96(17) .
Mn1 O5 Gd1 107.51(8) .
C15 O6 Mn2 119.18(17) .
C15 O6 Mn1 108.37(16) .
Mn2 O6 Mn1 128.98(9) .
C16 O7 Mn1 126.40(18) .
C21 O9 Mn2 130.36(18) .
C21 O10 Mn3 132.36(19) .
C26 O11 Mn2 125.17(17) .
C26 O12 Mn4 130.46(18) .
C31 O13 Mn2 122.00(16) .
C31 O13 Mn3 108.74(15) .
Mn2 O13 Mn3 99.07(8) .
C31 O13 Mn4 114.23(16) .
Mn2 O13 Mn4 88.48(7) .
Mn3 O13 Mn4 123.03(8) .
C35 O14 Mn3 117.48(16) .
C36 O15 Mn4 131.47(19) .
C36 O16 Mn6 131.59(19) .
C41 O17 Mn6 117.41(19) .
C45 O18 Mn7 122.68(17) .
C45 O18 Mn6 106.01(17) .
Mn7 O18 Mn6 124.63(9) .
C46 O19 Mn6 132.54(18) .
C46 O20 Mn4 130.98(19) .
C51 O21 Mn5 133.6(2) .
C51 O21 Mn7 119.29(19) .
Mn5 O21 Mn7 107.16(9) .
C55 O22 Mn7 116.9(2) .
C55 O22 Gd1 137.1(2) .
Mn7 O22 Gd1 105.68(8) .
C56 O23 Mn7 125.94(19) .
C56 O24 Gd1 136.75(19) .
Mn5 O25 Mn7 94.56(8) .
Mn5 O25 Gd1 112.02(8) .
Mn7 O25 Gd1 97.42(7) .
Mn1 O26 Mn5 128.33(9) .
Mn1 O26 Gd1 99.14(7) .
Mn5 O26 Gd1 103.99(7) .
Mn5 O27 Mn4 98.42(8) .
Mn5 O27 Mn2 108.15(9) .
Mn4 O27 Mn2 103.03(8) .
Mn5 O28 Mn3 129.51(10) .
Mn5 O28 Mn2 88.48(7) .
Mn3 O28 Mn2 92.79(7) .
Mn4 O29 Mn6 122.82(10) .
Mn4 O29 Mn5 96.27(8) .
Mn6 O29 Mn5 127.73(10) .
N2 O30 Mn3 91.0(2) .
N2 O31 Mn3 88.05(19) .
Gd1 O33 H33D 109.5 .
Gd1 O33 H33E 109(3) .
H33D O33 H33E 119.9 .
H34D O34 H34C 106(4) .
C13 N1 C12 110.2(2) .
C13 N1 C14 109.9(2) .
C12 N1 C14 110.9(2) .
C13 N1 Mn1 113.78(19) .
C12 N1 Mn1 102.78(17) .
C14 N1 Mn1 109.16(17) .
O31 N2 O30 129.1(3) .
O31 N2 O32 115.4(3) .
O30 N2 O32 115.4(3) .
C32 N3 C34 111.7(2) .
C32 N3 C33 109.9(2) .
C34 N3 C33 108.6(2) .
C32 N3 Mn3 108.03(16) .
C34 N3 Mn3 104.74(17) .
C33 N3 Mn3 113.8(2) .
C43 N4 C44 109.6(2) .
C43 N4 C42 108.9(3) .
C44 N4 C42 111.3(2) .
C43 N4 Mn6 114.55(19) .
C44 N4 Mn6 109.54(17) .
C42 N4 Mn6 102.83(17) .
C53 N5 C54 111.5(3) .
C53 N5 C52 103.8(4) .
C54 N5 C52 123.0(6) .
C53 N5 C52' 123.9(6) .
C54 N5 C52' 93.5(7) .
C52 N5 C52' 29.8(4) .
C53 N5 Mn7 113.6(2) .
C54 N5 Mn7 103.06(19) .
C52 N5 Mn7 101.9(3) .
C52' N5 Mn7 107.8(4) .
O2 C1 O1 123.9(3) .
O2 C1 C2 118.5(3) .
O1 C1 C2 117.6(3) .
C3 C2 C4 108.8(3) .
C3 C2 C5 109.2(4) .
C4 C2 C5 111.1(4) .
C3 C2 C1 106.6(3) .
C4 C2 C1 111.1(3) .
C5 C2 C1 110.0(3) .
C2 C3 H3A 109.5 .
C2 C3 H3B 109.5 .
H3A C3 H3B 109.5 .
C2 C3 H3C 109.5 .
H3A C3 H3C 109.5 .
H3B C3 H3C 109.5 .
C2 C4 H4A 109.5 .
C2 C4 H4B 109.5 .
H4A C4 H4B 109.5 .
C2 C4 H4C 109.5 .
H4A C4 H4C 109.5 .
H4B C4 H4C 109.5 .
C2 C5 H5A 109.5 .
C2 C5 H5B 109.5 .
H5A C5 H5B 109.5 .
C2 C5 H5C 109.5 .
H5A C5 H5C 109.5 .
H5B C5 H5C 109.5 .
O3 C6 O4 124.9(3) .
O3 C6 C7 118.5(2) .
O4 C6 C7 116.6(3) .
C8 C7 C9 110.9(3) .
C8 C7 C10 109.8(3) .
C9 C7 C10 109.0(3) .
C8 C7 C6 111.5(3) .
C9 C7 C6 106.0(2) .
C10 C7 C6 109.6(3) .
C7 C8 H8A 109.5 .
C7 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
C7 C8 H8C 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C7 C9 H9A 109.5 .
C7 C9 H9B 109.5 .
H9A C9 H9B 109.5 .
C7 C9 H9C 109.5 .
H9A C9 H9C 109.5 .
H9B C9 H9C 109.5 .
C7 C10 H10A 109.5 .
C7 C10 H10B 109.5 .
H10A C10 H10B 109.5 .
C7 C10 H10C 109.5 .
H10A C10 H10C 109.5 .
H10B C10 H10C 109.5 .
O5 C11 C12 109.0(2) .
O5 C11 H11A 109.9 .
C12 C11 H11A 109.9 .
O5 C11 H11B 109.9 .
C12 C11 H11B 109.9 .
H11A C11 H11B 108.3 .
N1 C12 C11 109.1(2) .
N1 C12 H12A 109.9 .
C11 C12 H12A 109.9 .
N1 C12 H12B 109.9 .
C11 C12 H12B 109.9 .
H12A C12 H12B 108.3 .
N1 C13 H13A 109.5 .
N1 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
N1 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
N1 C14 C15 110.1(2) .
N1 C14 H14A 109.6 .
C15 C14 H14A 109.6 .
N1 C14 H14B 109.6 .
C15 C14 H14B 109.6 .
H14A C14 H14B 108.2 .
O6 C15 C14 106.6(2) .
O6 C15 H15A 110.4 .
C14 C15 H15A 110.4 .
O6 C15 H15B 110.4 .
C14 C15 H15B 110.4 .
H15A C15 H15B 108.6 .
O8 C16 O7 124.5(3) .
O8 C16 C17 121.6(3) .
O7 C16 C17 114.0(2) .
C19 C17 C18 109.5(3) .
C19 C17 C20 109.3(3) .
C18 C17 C20 110.6(3) .
C19 C17 C16 108.7(3) .
C18 C17 C16 108.3(3) .
C20 C17 C16 110.5(3) .
C17 C18 H18A 109.5 .
C17 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C17 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C17 C19 H19A 109.5 .
C17 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
C17 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
C17 C20 H20A 109.5 .
C17 C20 H20B 109.5 .
H20A C20 H20B 109.5 .
C17 C20 H20C 109.5 .
H20A C20 H20C 109.5 .
H20B C20 H20C 109.5 .
O10 C21 O9 124.9(3) .
O10 C21 C22 120.6(3) .
O9 C21 C22 114.5(3) .
C23 C22 C24 108.6(3) .
C23 C22 C25 109.8(4) .
C24 C22 C25 110.9(4) .
C23 C22 C21 110.9(3) .
C24 C22 C21 107.1(3) .
C25 C22 C21 109.6(3) .
C22 C23 H23A 109.5 .
C22 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
C22 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C22 C24 H24A 109.5 .
C22 C24 H24B 109.5 .
H24A C24 H24B 109.5 .
C22 C24 H24C 109.5 .
H24A C24 H24C 109.5 .
H24B C24 H24C 109.5 .
C22 C25 H25A 109.5 .
C22 C25 H25B 109.5 .
H25A C25 H25B 109.5 .
C22 C25 H25C 109.5 .
H25A C25 H25C 109.5 .
H25B C25 H25C 109.5 .
O11 C26 O12 125.5(2) .
O11 C26 C27 118.4(2) .
O12 C26 C27 116.1(2) .
C30 C27 C29 111.4(3) .
C30 C27 C28 111.3(4) .
C29 C27 C28 108.4(3) .
C30 C27 C26 106.7(3) .
C29 C27 C26 112.0(2) .
C28 C27 C26 107.0(3) .
C27 C28 H28A 109.5 .
C27 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C27 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C27 C29 H29A 109.5 .
C27 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C27 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C27 C30 H30A 109.5 .
C27 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C27 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
O13 C31 C32 107.8(2) .
O13 C31 H31A 110.2 .
C32 C31 H31A 110.2 .
O13 C31 H31B 110.2 .
C32 C31 H31B 110.2 .
H31A C31 H31B 108.5 .
N3 C32 C31 111.6(2) .
N3 C32 H32B 109.3 .
C31 C32 H32B 109.3 .
N3 C32 H32C 109.3 .
C31 C32 H32C 109.3 .
H32B C32 H32C 108.0 .
N3 C33 H33B 109.5 .
N3 C33 H33C 109.5 .
H33B C33 H33C 109.5 .
N3 C33 H33A 109.5 .
H33B C33 H33A 109.5 .
H33C C33 H33A 109.5 .
N3 C34 C35 111.4(2) .
N3 C34 H34A 109.3 .
C35 C34 H34A 109.3 .
N3 C34 H34B 109.3 .
C35 C34 H34B 109.3 .
H34A C34 H34B 108.0 .
O14 C35 C34 109.4(3) .
O14 C35 H35A 109.8 .
C34 C35 H35A 109.8 .
O14 C35 H35B 109.8 .
C34 C35 H35B 109.8 .
H35A C35 H35B 108.2 .
O16 C36 O15 124.8(3) .
O16 C36 C37 119.0(2) .
O15 C36 C37 116.1(2) .
C39 C37 C38 110.0(3) .
C39 C37 C40 110.0(3) .
C38 C37 C40 109.4(3) .
C39 C37 C36 109.4(3) .
C38 C37 C36 112.1(2) .
C40 C37 C36 105.8(2) .
C37 C38 H38A 109.5 .
C37 C38 H38B 109.5 .
H38A C38 H38B 109.5 .
C37 C38 H38C 109.5 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
C37 C39 H39A 109.5 .
C37 C39 H39B 109.5 .
H39A C39 H39B 109.5 .
C37 C39 H39C 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
C37 C40 H40A 109.5 .
C37 C40 H40B 109.5 .
H40A C40 H40B 109.5 .
C37 C40 H40C 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
O17 C41 C42 110.5(3) .
O17 C41 H41A 109.6 .
C42 C41 H41A 109.6 .
O17 C41 H41B 109.6 .
C42 C41 H41B 109.6 .
H41A C41 H41B 108.1 .
N4 C42 C41 107.9(3) .
N4 C42 H42A 110.1 .
C41 C42 H42A 110.1 .
N4 C42 H42B 110.1 .
C41 C42 H42B 110.1 .
H42A C42 H42B 108.4 .
N4 C43 H43A 109.5 .
N4 C43 H43B 109.5 .
H43A C43 H43B 109.5 .
N4 C43 H43C 109.5 .
H43A C43 H43C 109.5 .
H43B C43 H43C 109.5 .
N4 C44 C45 110.6(2) .
N4 C44 H44A 109.5 .
C45 C44 H44A 109.5 .
N4 C44 H44B 109.5 .
C45 C44 H44B 109.5 .
H44A C44 H44B 108.1 .
O18 C45 C44 107.1(2) .
O18 C45 H45A 110.3 .
C44 C45 H45A 110.3 .
O18 C45 H45B 110.3 .
C44 C45 H45B 110.3 .
H45A C45 H45B 108.6 .
O20 C46 O19 125.1(3) .
O20 C46 C47 119.4(3) .
O19 C46 C47 115.5(2) .
C48 C47 C50 111.1(3) .
C48 C47 C49 109.2(3) .
C50 C47 C49 109.1(3) .
C48 C47 C46 110.7(3) .
C50 C47 C46 108.1(3) .
C49 C47 C46 108.6(3) .
C47 C48 H48A 109.5 .
C47 C48 H48B 109.5 .
H48A C48 H48B 109.5 .
C47 C48 H48C 109.5 .
H48A C48 H48C 109.5 .
H48B C48 H48C 109.5 .
C47 C49 H49A 109.5 .
C47 C49 H49B 109.5 .
H49A C49 H49B 109.5 .
C47 C49 H49C 109.5 .
H49A C49 H49C 109.5 .
H49B C49 H49C 109.5 .
C47 C50 H50A 109.5 .
C47 C50 H50B 109.5 .
H50A C50 H50B 109.5 .
C47 C50 H50C 109.5 .
H50A C50 H50C 109.5 .
H50B C50 H50C 109.5 .
O21 C51 C52 113.6(4) .
O21 C51 C52' 115.1(5) .
C52 C51 C52' 30.9(4) .
O21 C51 H51A 108.8 .
C52 C51 H51A 108.8 .
C52' C51 H51A 129.9 .
O21 C51 H51B 108.8 .
C52 C51 H51B 108.8 .
C52' C51 H51B 79.9 .
H51A C51 H51B 107.7 .
C51 C52 N5 114.9(5) .
C51 C52 H52A 108.5 .
N5 C52 H52A 108.5 .
C51 C52 H52B 108.5 .
N5 C52 H52B 108.5 .
H52A C52 H52B 107.5 .
C51 C52' N5 111.9(8) .
C51 C52' H52C 109.2 .
N5 C52' H52C 109.2 .
C51 C52' H52D 109.2 .
N5 C52' H52D 109.2 .
H52C C52' H52D 107.9 .
N5 C53 H53A 109.5 .
N5 C53 H53B 109.5 .
H53A C53 H53B 109.5 .
N5 C53 H53C 109.5 .
H53A C53 H53C 109.5 .
H53B C53 H53C 109.5 .
C55 C54 N5 117.3(3) .
C55 C54 H54A 108.0 .
N5 C54 H54A 108.0 .
C55 C54 H54B 108.0 .
N5 C54 H54B 108.0 .
H54A C54 H54B 107.2 .
O22 C55 C54 118.9(3) .
O22 C55 H55A 107.6 .
C54 C55 H55A 107.6 .
O22 C55 H55B 107.6 .
C54 C55 H55B 107.6 .
H55A C55 H55B 107.0 .
O24 C56 O23 125.4(3) .
O24 C56 C57 118.8(3) .
O23 C56 C57 115.7(3) .
C60 C57 C59 112.0(4) .
C60 C57 C58 109.8(4) .
C59 C57 C58 108.5(3) .
C60 C57 C56 111.6(3) .
C59 C57 C56 109.0(3) .
C58 C57 C56 105.8(3) .
C57 C58 H58A 109.5 .
C57 C58 H58B 109.5 .
H58A C58 H58B 109.5 .
C57 C58 H58C 109.5 .
H58A C58 H58C 109.5 .
H58B C58 H58C 109.5 .
C57 C59 H59A 109.5 .
C57 C59 H59B 109.5 .
H59A C59 H59B 109.5 .
C57 C59 H59C 109.5 .
H59A C59 H59C 109.5 .
H59B C59 H59C 109.5 .
C57 C60 H60A 109.5 .
C57 C60 H60B 109.5 .
H60A C60 H60B 109.5 .
C57 C60 H60C 109.5 .
H60A C60 H60C 109.5 .
H60B C60 H60C 109.5 .
C62 C61 H61A 119(4) .
C62 C61 H61B 114(4) .
H61A C61 H61B 103(6) .
C62 C61 H61C 109(4) .
H61A C61 H61C 103(5) .
H61B C61 H61C 108(5) .
N6 C62 C61 179.1(6) .
N7 C64 C63 155(3) .
C64 C63 C63 131(2) 2_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O3 2.330(2) .
Gd1 O1 2.331(2) .
Gd1 O22 2.3712(19) .
Gd1 O25 2.3736(19) .
Gd1 O5 2.3884(19) .
Gd1 O24 2.428(2) .
Gd1 O33 2.428(2) .
Gd1 O26 2.5915(19) .
Gd1 Mn7 3.4103(6) .
Gd1 Mn1 3.4620(7) .
Mn1 O5 1.8888(19) .
Mn1 O26 1.9205(18) .
Mn1 O7 1.929(2) .
Mn1 N1 2.115(2) .
Mn1 O4 2.175(2) .
Mn1 O6 2.1912(19) .
Mn2 O6 1.8784(19) .
Mn2 O9 1.936(2) .
Mn2 O27 1.9370(18) .
Mn2 O13 1.9479(19) .
Mn2 O11 2.1491(19) .
Mn2 O28 2.3439(19) .
Mn2 Mn4 3.0144(8) .
Mn2 Mn5 3.0902(7) .
Mn3 O28 2.1552(19) .
Mn3 O10 2.189(2) .
Mn3 O14 2.209(2) .
Mn3 O13 2.3257(19) .
Mn3 O30 2.327(3) .
Mn3 N3 2.355(3) .
Mn3 O31 2.391(3) .
Mn4 O29 1.8594(18) .
Mn4 O27 1.9139(18) .
Mn4 O15 1.945(2) .
Mn4 O12 1.9600(19) .
Mn4 O20 2.194(2) .
Mn4 O13 2.3528(19) .
Mn4 Mn5 2.8714(7) .
Mn5 O27 1.8787(18) .
Mn5 O21 1.9030(19) .
Mn5 O29 1.9945(19) .
Mn5 O28 2.0769(19) .
Mn5 O25 2.1239(19) .
Mn5 O26 2.1306(19) .
Mn5 Mn7 3.1484(7) .
Mn6 O17 1.873(2) .
Mn6 O29 1.8769(18) .
Mn6 O19 1.974(2) .
Mn6 N4 2.122(2) .
Mn6 O16 2.223(2) .
Mn6 O18 2.244(2) .
Mn7 O18 1.887(2) .
Mn7 O22 1.8925(19) .
Mn7 O23 1.948(2) .
Mn7 O21 2.009(2) .
Mn7 O25 2.1613(19) .
Mn7 N5 2.292(3) .
O1 C1 1.268(4) .
O2 C1 1.229(4) .
O3 C6 1.258(4) .
O4 C6 1.259(3) .
O5 C11 1.419(3) .
O6 C15 1.427(3) .
O7 C16 1.295(3) .
O8 C16 1.237(4) .
O9 C21 1.278(3) .
O10 C21 1.241(4) .
O11 C26 1.243(3) .
O12 C26 1.277(3) .
O13 C31 1.436(3) .
O14 C35 1.428(4) .
O15 C36 1.271(3) .
O16 C36 1.231(3) .
O17 C41 1.414(4) .
O18 C45 1.433(3) .
O19 C46 1.270(3) .
O20 C46 1.247(3) .
O21 C51 1.383(4) .
O22 C55 1.375(4) .
O23 C56 1.284(4) .
O24 C56 1.239(4) .
O30 N2 1.147(4) .
O31 N2 1.137(4) .
O32 N2 1.370(4) .
O33 H33D 0.8400 .
O33 H33E 0.80(5) .
O34 H34D 0.79(5) .
O34 H34C 0.83(5) .
N1 C13 1.481(4) .
N1 C12 1.487(4) .
N1 C14 1.495(4) .
N3 C32 1.471(4) .
N3 C34 1.478(4) .
N3 C33 1.483(4) .
N4 C43 1.470(4) .
N4 C44 1.492(4) .
N4 C42 1.493(4) .
N5 C53 1.458(4) .
N5 C54 1.460(5) .
N5 C52 1.483(7) .
N5 C52' 1.522(12) .
N6 C62 1.146(8) .
C1 C2 1.538(5) .
C2 C3 1.526(6) .
C2 C4 1.534(6) .
C2 C5 1.535(5) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.537(4) .
C7 C8 1.511(5) .
C7 C9 1.526(5) .
C7 C10 1.531(5) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.524(5) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.501(4) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.536(4) .
C17 C19 1.524(5) .
C17 C18 1.528(5) .
C17 C20 1.531(5) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C22 1.534(4) .
C22 C23 1.510(6) .
C22 C24 1.517(5) .
C22 C25 1.518(5) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.529(4) .
C27 C30 1.509(5) .
C27 C29 1.512(4) .
C27 C28 1.529(5) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.517(4) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32B 0.9900 .
C32 H32C 0.9900 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C33 H33A 0.9800 .
C34 C35 1.518(4) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.538(4) .
C37 C39 1.527(4) .
C37 C38 1.528(4) .
C37 C40 1.533(5) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.497(5) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 C45 1.502(4) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.541(4) .
C47 C48 1.526(5) .
C47 C50 1.530(5) .
C47 C49 1.533(5) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 C52 1.442(6) .
C51 C52' 1.453(11) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C52' H52C 0.9900 .
C52' H52D 0.9900 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 C55 1.376(5) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C57 1.538(4) .
C57 C60 1.513(6) .
C57 C59 1.526(6) .
C57 C58 1.533(6) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61 C62 1.440(9) .
C61 H61A 0.98(8) .
C61 H61B 0.94(7) .
C61 H61C 1.01(6) .
C64 N7 1.177(15) .
C64 C63 1.425(16) .
C63 C63 1.61(4) 2_565
