# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_x
_audit_block_doi                 10.5517/cc143cvg
_database_code_depnum_ccdc_archive 'CCDC 1045935'
_audit_update_record             
;
2015-11-05 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C120 H99.50 Mn8 N8.50 Nd4 O51.50'
_chemical_formula_weight         3501.06

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'
Mn Mn 0.3368 0.7283 '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'
Nd Nd -0.1943 3.0179 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.3442(4)
_cell_length_b                   14.6164(3)
_cell_length_c                   17.0451(5)
_cell_angle_alpha                66.291(3)
_cell_angle_beta                 88.213(2)
_cell_angle_gamma                84.183(2)
_cell_volume                     3255.03(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15821
_cell_measurement_theta_min      3.1110
_cell_measurement_theta_max      28.5700

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_F_000             1731
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    2.404
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81580
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_reflns_number            32486
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.855
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11438
_reflns_number_gt                9326
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.500 201 30 ' '
2 0.436 0.824 0.660 12 1 ' '
3 0.563 0.176 0.340 12 1 ' '
_platon_squeeze_details          
;
The unit cell contains 0.5 hmpH molecules which have been treated as a diffuse
contribution to the overall scattering without specific atom positions by SQUEEZE/ PLATON.
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
diamond 3.0
;
_computing_publication_material  
;
olex2-1.2
;
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11438
_refine_ls_number_parameters     889
_refine_ls_number_restraints     489
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1076
_refine_ls_wR_factor_gt          0.1002
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Nd1 Nd 0.20049(2) 0.35862(2) 0.13589(2) 0.02101(9) Uani 1 1 d . U . . .
Nd2 Nd -0.12046(2) 0.74135(2) -0.38133(2) 0.02083(9) Uani 1 1 d . . . . .
Mn1 Mn 0.13680(6) 0.50631(6) -0.10345(5) 0.02439(19) Uani 1 1 d . . . . .
Mn2 Mn 0.02626(6) 0.59410(5) 0.00541(5) 0.02099(18) Uani 1 1 d . U . . .
Mn3 Mn 0.02889(5) 0.71536(5) -0.21545(5) 0.01706(16) Uani 1 1 d . . . . .
Mn4 Mn -0.02554(5) 0.51585(5) -0.22677(5) 0.01685(16) Uani 1 1 d . . . . .
N1 N 0.1104(3) 0.8230(3) -0.2197(3) 0.0228(9) Uani 1 1 d . . . . .
N2 N 0.0080(3) 0.3902(3) -0.2490(3) 0.0216(9) Uani 1 1 d . . . . .
N3 N -0.2366(4) 0.7871(4) -0.5383(3) 0.0447(14) Uani 1 1 d . . . . .
N4 N 0.0143(4) 0.8249(4) -0.5230(3) 0.0349(12) Uani 1 1 d . . . . .
O1 O 0.3351(4) 0.3735(4) 0.2103(4) 0.0608(15) Uani 1 1 d . . . . .
O2 O 0.2566(4) 0.3407(4) 0.3282(5) 0.088(2) Uani 1 1 d . . . . .
O3 O 0.2851(4) 0.1921(4) 0.2092(4) 0.0671(13) Uani 1 1 d . U . . .
O4 O 0.2019(4) 0.1483(5) 0.3273(4) 0.0754(13) Uani 1 1 d . U . . .
O5 O 0.1408(3) 0.6477(3) 0.0424(2) 0.0286(8) Uani 1 1 d . U . . .
O6 O 0.1634(2) 0.5178(3) 0.1683(2) 0.0224(8) Uani 1 1 d . . . . .
O7 O 0.2896(3) 0.4839(3) 0.0343(3) 0.0339(9) Uani 1 1 d . . . . .
O8 O 0.2545(3) 0.5607(3) -0.1045(3) 0.0340(9) Uani 1 1 d . . . . .
O9 O 0.0322(3) 0.2591(3) 0.0197(2) 0.0291(9) Uani 1 1 d . . . . .
O10 O 0.0863(2) 0.2314(2) 0.1489(2) 0.0196(7) Uani 1 1 d . . . . .
O11 O 0.2086(3) 0.3889(3) -0.1106(3) 0.0318(9) Uani 1 1 d . . . . .
O12 O 0.2422(3) 0.2955(3) 0.0279(3) 0.0298(9) Uani 1 1 d . . . . .
O15 O -0.0605(3) 0.5685(2) -0.3434(2) 0.0234(8) Uani 1 1 d . . . . .
O16 O 0.0029(3) 0.8045(3) -0.3288(2) 0.0274(8) Uani 1 1 d . . . . .
O17 O -0.1726(3) 0.7152(3) -0.5131(3) 0.0432(11) Uani 1 1 d . . . . .
O18 O -0.2852(4) 0.8053(4) -0.6017(3) 0.0649(16) Uani 1 1 d . . . . .
O19 O -0.2491(3) 0.8395(3) -0.4945(3) 0.0466(11) Uani 1 1 d . . . . .
O20 O 0.0229(3) 0.7327(3) -0.4733(2) 0.0336(9) Uani 1 1 d . . . . .
O21 O 0.0696(4) 0.8600(4) -0.5805(3) 0.0575(14) Uani 1 1 d . . . . .
O22 O -0.0549(3) 0.8784(3) -0.5103(2) 0.0354(10) Uani 1 1 d . . . . .
O23 O 0.0932(2) 0.4576(3) 0.0193(2) 0.0221(8) Uani 1 1 d . . . . .
O24 O 0.0253(2) 0.4543(2) -0.1155(2) 0.0191(7) Uani 1 1 d . . . . .
O25 O 0.0735(2) 0.6278(2) -0.1060(2) 0.0212(7) Uani 1 1 d . . . . .
O26 O 0.0682(2) 0.3568(2) 0.2286(2) 0.0172(7) Uani 1 1 d . . . . .
C1 C 0.4067(5) 0.3942(6) 0.3230(5) 0.0479(16) Uani 1 1 d . U . . .
C2 C 0.4819(6) 0.4287(7) 0.2724(7) 0.075(2) Uani 1 1 d . U . . .
H2A H 0.4846 0.4289 0.2177 0.090 Uiso 1 1 calc R U . . .
C3 C 0.5547(7) 0.4635(9) 0.3015(8) 0.100(3) Uani 1 1 d . U . . .
H3A H 0.6041 0.4923 0.2666 0.120 Uiso 1 1 calc R U . . .
C4 C 0.5482(8) 0.4518(9) 0.3893(9) 0.104(3) Uani 1 1 d . U . . .
H4A H 0.5963 0.4722 0.4119 0.125 Uiso 1 1 calc R U . . .
C5 C 0.4768(8) 0.4131(8) 0.4401(7) 0.092(3) Uani 1 1 d . U . . .
H5A H 0.4761 0.4039 0.4973 0.110 Uiso 1 1 calc R U . . .
C6 C 0.4045(7) 0.3877(7) 0.4045(6) 0.077(2) Uani 1 1 d . U . . .
H6A H 0.3522 0.3651 0.4376 0.092 Uiso 1 1 calc R U . . .
C7 C 0.3281(5) 0.3662(5) 0.2853(5) 0.0465(16) Uani 1 1 d . U . . .
C8 C 0.3141(7) 0.0327(6) 0.3148(6) 0.0735(15) Uani 1 1 d . U . . .
C9 C 0.2876(8) -0.0506(7) 0.3849(7) 0.0924(17) Uani 1 1 d . U . . .
H9A H 0.2337 -0.0442 0.4147 0.111 Uiso 1 1 calc R U . . .
C10 C 0.3435(8) -0.1482(8) 0.4120(8) 0.104(2) Uani 1 1 d . U . . .
H10A H 0.3226 -0.2054 0.4545 0.125 Uiso 1 1 calc R U . . .
C11 C 0.4239(9) -0.1519(9) 0.3743(8) 0.106(2) Uani 1 1 d . U . . .
H11A H 0.4632 -0.2114 0.3962 0.127 Uiso 1 1 calc R U . . .
C12 C 0.4528(8) -0.0752(8) 0.3062(8) 0.102(2) Uani 1 1 d . U . . .
H12A H 0.5096 -0.0818 0.2802 0.122 Uiso 1 1 calc R U . . .
C13 C 0.3967(7) 0.0124(7) 0.2763(7) 0.0886(17) Uani 1 1 d . U . . .
H13A H 0.4145 0.0632 0.2260 0.106 Uiso 1 1 calc R U . . .
C14 C 0.2659(6) 0.1312(6) 0.2822(6) 0.0628(14) Uani 1 1 d . U . . .
C15 C 0.2541(4) 0.6557(4) 0.1366(4) 0.0292(13) Uani 1 1 d . . . . .
C16 C 0.2959(5) 0.7329(5) 0.0747(5) 0.0518(19) Uani 1 1 d . . . . .
H16A H 0.2771 0.7565 0.0176 0.062 Uiso 1 1 calc R U . . .
C17 C 0.3662(7) 0.7751(7) 0.0981(9) 0.082(3) Uani 1 1 d . . . . .
H17A H 0.3964 0.8255 0.0561 0.098 Uiso 1 1 calc R U . . .
C18 C 0.3914(6) 0.7453(8) 0.1795(10) 0.099(4) Uani 1 1 d . . . . .
H18A H 0.4379 0.7760 0.1938 0.119 Uiso 1 1 calc R U . . .
C19 C 0.3497(7) 0.6695(7) 0.2429(8) 0.091(4) Uani 1 1 d . . . . .
H19A H 0.3669 0.6500 0.3000 0.110 Uiso 1 1 calc R U . . .
C20 C 0.2816(5) 0.6222(5) 0.2217(5) 0.0517(19) Uani 1 1 d . . . . .
H20A H 0.2548 0.5688 0.2638 0.062 Uiso 1 1 calc R U . . .
C21 C 0.1813(4) 0.6050(4) 0.1133(3) 0.0215(11) Uani 1 1 d . . . . .
C22 C 0.3824(4) 0.6096(4) -0.0547(4) 0.0267(12) Uani 1 1 d . . . . .
C23 C 0.3961(5) 0.6846(5) -0.1335(4) 0.0457(16) Uani 1 1 d . . . . .
H23A H 0.3563 0.6961 -0.1792 0.055 Uiso 1 1 calc R U . . .
C24 C 0.4692(5) 0.7426(6) -0.1442(5) 0.059(2) Uani 1 1 d . . . . .
H24A H 0.4782 0.7936 -0.1975 0.071 Uiso 1 1 calc R U . . .
C25 C 0.5294(5) 0.7264(6) -0.0775(5) 0.0525(19) Uani 1 1 d . . . . .
H25A H 0.5792 0.7655 -0.0859 0.063 Uiso 1 1 calc R U . . .
C26 C 0.5152(4) 0.6517(5) 0.0021(5) 0.0436(16) Uani 1 1 d . . . . .
H26A H 0.5550 0.6408 0.0477 0.052 Uiso 1 1 calc R U . . .
C27 C 0.4424(4) 0.5936(5) 0.0139(4) 0.0361(14) Uani 1 1 d . . . . .
H27A H 0.4329 0.5434 0.0675 0.043 Uiso 1 1 calc R U . . .
C28 C 0.3038(4) 0.5466(4) -0.0390(4) 0.0259(12) Uani 1 1 d . . . . .
C29 C 0.0934(4) 0.0939(4) 0.1085(3) 0.0238(11) Uani 1 1 d . . . . .
C30 C 0.0910(5) 0.0592(5) 0.0440(4) 0.0416(16) Uani 1 1 d . . . . .
H30A H 0.0712 0.1027 -0.0110 0.050 Uiso 1 1 calc R U . . .
C31 C 0.1185(6) -0.0415(6) 0.0623(6) 0.057(2) Uani 1 1 d . . . . .
H31A H 0.1193 -0.0651 0.0190 0.068 Uiso 1 1 calc R U . . .
C32 C 0.1447(5) -0.1060(5) 0.1448(6) 0.053(2) Uani 1 1 d . . . . .
H32A H 0.1628 -0.1732 0.1566 0.063 Uiso 1 1 calc R U . . .
C33 C 0.1445(5) -0.0734(5) 0.2096(5) 0.0490(18) Uani 1 1 d . . . . .
H33A H 0.1608 -0.1183 0.2652 0.059 Uiso 1 1 calc R U . . .
C34 C 0.1199(4) 0.0269(4) 0.1915(4) 0.0349(14) Uani 1 1 d . . . . .
H34A H 0.1210 0.0500 0.2349 0.042 Uiso 1 1 calc R U . . .
C35 C 0.0687(4) 0.2021(4) 0.0897(3) 0.0222(11) Uani 1 1 d . . . . .
C36 C 0.2917(4) 0.2301(4) -0.0741(4) 0.0275(12) Uani 1 1 d . . . . .
C37 C 0.3037(4) 0.2447(5) -0.1592(4) 0.0365(14) Uani 1 1 d . . . . .
H37A H 0.2817 0.3056 -0.2024 0.044 Uiso 1 1 calc R U . . .
C38 C 0.3482(5) 0.1696(6) -0.1802(5) 0.055(2) Uani 1 1 d . . . . .
H38A H 0.3564 0.1799 -0.2374 0.066 Uiso 1 1 calc R U . . .
C39 C 0.3806(5) 0.0786(6) -0.1156(6) 0.063(2) Uani 1 1 d . . . . .
H39A H 0.4107 0.0279 -0.1297 0.075 Uiso 1 1 calc R U . . .
C40 C 0.3689(5) 0.0631(5) -0.0318(6) 0.056(2) Uani 1 1 d . . . . .
H40A H 0.3907 0.0018 0.0111 0.067 Uiso 1 1 calc R U . . .
C41 C 0.3243(4) 0.1385(4) -0.0101(4) 0.0377(14) Uani 1 1 d . . . . .
H41A H 0.3164 0.1278 0.0472 0.045 Uiso 1 1 calc R U . . .
C42 C 0.2445(4) 0.3102(4) -0.0491(4) 0.0258(12) Uani 1 1 d . . . . .
C50 C -0.0097(4) 0.4023(4) -0.3299(3) 0.0291(13) Uani 1 1 d . . . . .
C51 C 0.0059(5) 0.3227(4) -0.3546(4) 0.0420(16) Uani 1 1 d . . . . .
H51A H -0.0087 0.3312 -0.4101 0.050 Uiso 1 1 calc R U . . .
C52 C 0.0430(5) 0.2311(4) -0.2962(4) 0.0392(15) Uani 1 1 d . . . . .
H52A H 0.0555 0.1774 -0.3123 0.047 Uiso 1 1 calc R U . . .
C53 C 0.0621(5) 0.2189(4) -0.2129(4) 0.0347(14) Uani 1 1 d . . . . .
H53A H 0.0874 0.1574 -0.1726 0.042 Uiso 1 1 calc R U . . .
C54 C 0.0426(4) 0.2998(4) -0.1916(3) 0.0269(12) Uani 1 1 d . . . . .
H54A H 0.0538 0.2920 -0.1357 0.032 Uiso 1 1 calc R U . . .
C55 C -0.0448(5) 0.5064(4) -0.3886(4) 0.0395(16) Uani 1 1 d . . . . .
H55A H 0.0008 0.5335 -0.4332 0.047 Uiso 1 1 calc R U . . .
H55B H -0.1027 0.5051 -0.4158 0.047 Uiso 1 1 calc R U . . .
C56 C 0.1083(4) 0.9022(4) -0.2966(3) 0.0302(13) Uani 1 1 d . . . . .
C57 C 0.1593(5) 0.9821(5) -0.3102(4) 0.0445(17) Uani 1 1 d . . . . .
H57A H 0.1578 1.0356 -0.3636 0.053 Uiso 1 1 calc R U . . .
C58 C 0.2124(5) 0.9825(5) -0.2445(4) 0.0504(19) Uani 1 1 d . . . . .
H58A H 0.2468 1.0363 -0.2530 0.060 Uiso 1 1 calc R U . . .
C59 C 0.2142(5) 0.9019(5) -0.1656(4) 0.0447(17) Uani 1 1 d . . . . .
H59A H 0.2492 0.9009 -0.1203 0.054 Uiso 1 1 calc R U . . .
C60 C 0.1629(4) 0.8232(4) -0.1556(4) 0.0303(13) Uani 1 1 d . . . . .
H60A H 0.1647 0.7685 -0.1029 0.036 Uiso 1 1 calc R U . . .
C61 C 0.0459(5) 0.8951(4) -0.3624(4) 0.0352(14) Uani 1 1 d . . . . .
H61A H -0.0020 0.9515 -0.3806 0.042 Uiso 1 1 calc R U . . .
H61B H 0.0825 0.8983 -0.4121 0.042 Uiso 1 1 calc R U . . .
C43 C 0.1981(5) 0.5866(6) -0.3746(5) 0.030(2) Uani 0.5 1 d DG U P A 1
C44 C 0.2046(5) 0.4824(5) -0.3431(4) 0.043(3) Uani 0.5 1 d G U P A 1
H44A H 0.1941 0.4450 -0.2853 0.052 Uiso 0.5 1 calc R U P A 1
C45 C 0.2267(6) 0.4342(5) -0.3978(6) 0.043(3) Uani 0.5 1 d G U P A 1
H45A H 0.2310 0.3645 -0.3767 0.052 Uiso 0.5 1 calc R U P A 1
C46 C 0.2423(6) 0.4902(7) -0.4841(5) 0.055(3) Uani 0.5 1 d G U P A 1
H46A H 0.2571 0.4580 -0.5207 0.066 Uiso 0.5 1 calc R U P A 1
C47 C 0.2359(6) 0.5944(7) -0.5157(4) 0.056(3) Uani 0.5 1 d G U P A 1
H47A H 0.2464 0.6318 -0.5734 0.067 Uiso 0.5 1 calc R U P A 1
C48 C 0.2138(6) 0.6426(5) -0.4609(5) 0.052(3) Uani 0.5 1 d G U P A 1
H48A H 0.2095 0.7123 -0.4820 0.063 Uiso 0.5 1 calc R U P A 1
C49 C 0.1695(6) 0.6372(8) -0.3138(7) 0.043(3) Uani 0.5 1 d D U P A 1
O13 O 0.1171(10) 0.5871(15) -0.2513(10) 0.052(4) Uani 0.5 1 d . U P A 1
O02 O 0.1992(8) 0.7203(8) -0.3304(7) 0.057(3) Uani 0.5 1 d D U P A 1
O01 O 0.1216(10) 0.5824(10) -0.2273(8) 0.031(3) Uani 0.5 1 d D U P A 2
C02 C 0.1914(10) 0.5722(10) -0.2772(9) 0.046(3) Uani 0.5 1 d D U P A 2
H0B H 0.1708 0.5403 -0.3128 0.055 Uiso 0.5 1 calc R U P A 2
H0F H 0.2435 0.5296 -0.2418 0.055 Uiso 0.5 1 calc R U P A 2
C03 C 0.2231(12) 0.6727(11) -0.3331(10) 0.063(5) Uani 0.5 1 d D U P A 2
H0C H 0.2735 0.6640 -0.3686 0.095 Uiso 0.5 1 calc R U P A 2
H0D H 0.1718 0.7146 -0.3686 0.095 Uiso 0.5 1 calc R U P A 2
H0E H 0.2443 0.7039 -0.2978 0.095 Uiso 0.5 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O7 2.403(4) . ?
Nd1 O12 2.405(4) . ?
Nd1 O23 2.416(3) . ?
Nd1 O1 2.417(5) . ?
Nd1 O26 2.427(3) . ?
Nd1 O3 2.451(4) . ?
Nd1 O10 2.541(3) . ?
Nd1 O6 2.602(3) . ?
Nd1 Mn3 3.6191(8) 2_565 ?
Nd1 Mn4 3.6295(8) 2_565 ?
Nd1 Nd2 4.0099(4) 2_565 ?
Nd2 O2 2.358(5) 2_565 ?
Nd2 O4 2.358(6) 2_565 ?
Nd2 O15 2.413(3) . ?
Nd2 O16 2.425(3) . ?
Nd2 O26 2.509(3) 2_565 ?
Nd2 O22 2.538(4) . ?
Nd2 O17 2.570(4) . ?
Nd2 O20 2.571(4) . ?
Nd2 O19 2.578(4) . ?
Nd2 N4 2.978(5) . ?
Nd2 N3 3.000(5) . ?
Nd2 Mn4 3.4625(8) . ?
Mn1 O24 1.890(3) . ?
Mn1 O25 1.896(3) . ?
Mn1 O8 1.935(4) . ?
Mn1 O11 1.955(4) . ?
Mn1 O01 1.958(12) . ?
Mn1 O23 2.022(3) . ?
Mn1 O13 2.326(16) . ?
Mn1 Mn2 2.9828(12) 2_565 ?
Mn1 Mn2 2.9871(11) . ?
Mn1 Mn4 3.1406(10) . ?
Mn1 Mn3 3.1482(10) . ?
Mn2 O24 1.876(3) 2_565 ?
Mn2 O25 1.882(4) . ?
Mn2 O23 2.051(3) . ?
Mn2 O23 2.061(3) 2_565 ?
Mn2 O9 2.099(4) 2_565 ?
Mn2 O5 2.105(4) . ?
Mn2 Mn1 2.9828(12) 2_565 ?
Mn2 Mn2 3.0011(14) 2_565 ?
Mn3 O16 1.869(3) . ?
Mn3 O25 1.875(3) . ?
Mn3 O26 1.901(3) 2_565 ?
Mn3 N1 2.031(4) . ?
Mn3 O10 2.226(3) 2_565 ?
Mn3 O01 2.315(13) . ?
Mn3 O13 2.425(18) . ?
Mn3 Mn4 3.1739(10) . ?
Mn3 Nd1 3.6191(8) 2_565 ?
Mn4 O24 1.876(3) . ?
Mn4 O15 1.884(3) . ?
Mn4 O26 1.887(3) 2_565 ?
Mn4 N2 2.030(4) . ?
Mn4 O6 2.196(4) 2_565 ?
Mn4 O13 2.339(17) . ?
Mn4 O01 2.410(15) . ?
Mn4 Nd1 3.6295(8) 2_565 ?
N1 C60 1.348(7) . ?
N1 C56 1.354(7) . ?
N2 C54 1.344(7) . ?
N2 C50 1.345(7) . ?
N3 O18 1.224(6) . ?
N3 O17 1.264(7) . ?
N3 O19 1.265(7) . ?
N4 O21 1.218(6) . ?
N4 O22 1.267(7) . ?
N4 O20 1.267(6) . ?
O1 C7 1.242(9) . ?
O2 C7 1.239(9) . ?
O2 Nd2 2.358(5) 2_565 ?
O3 C14 1.246(11) . ?
O4 C14 1.250(10) . ?
O4 Nd2 2.358(6) 2_565 ?
O5 C21 1.245(6) . ?
O6 C21 1.288(6) . ?
O6 Mn4 2.196(4) 2_565 ?
O7 C28 1.242(7) . ?
O8 C28 1.274(7) . ?
O9 C35 1.243(6) . ?
O9 Mn2 2.099(4) 2_565 ?
O10 C35 1.284(6) . ?
O10 Mn3 2.226(3) 2_565 ?
O11 C42 1.277(7) . ?
O12 C42 1.241(7) . ?
O15 C55 1.406(6) . ?
O16 C61 1.412(6) . ?
O23 Mn2 2.061(3) 2_565 ?
O24 Mn2 1.876(3) 2_565 ?
O26 Mn4 1.887(3) 2_565 ?
O26 Mn3 1.901(3) 2_565 ?
O26 Nd2 2.509(3) 2_565 ?
C1 C6 1.354(11) . ?
C1 C2 1.366(11) . ?
C1 C7 1.484(9) . ?
C2 C3 1.392(13) . ?
C2 H2A 0.9300 . ?
C3 C4 1.437(16) . ?
C3 H3A 0.9300 . ?
C4 C5 1.337(16) . ?
C4 H4A 0.9300 . ?
C5 C6 1.370(13) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C8 C13 1.400(14) . ?
C8 C9 1.396(14) . ?
C8 C14 1.428(11) . ?
C9 C10 1.467(14) . ?
C9 H9A 0.9300 . ?
C10 C11 1.309(15) . ?
C10 H10A 0.9300 . ?
C11 C12 1.341(15) . ?
C11 H11A 0.9300 . ?
C12 C13 1.356(13) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C15 C16 1.374(9) . ?
C15 C20 1.387(9) . ?
C15 C21 1.488(7) . ?
C16 C17 1.381(12) . ?
C16 H16A 0.9300 . ?
C17 C18 1.326(15) . ?
C17 H17A 0.9300 . ?
C18 C19 1.373(16) . ?
C18 H18A 0.9300 . ?
C19 C20 1.387(10) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C22 C23 1.373(9) . ?
C22 C27 1.401(8) . ?
C22 C28 1.479(8) . ?
C23 C24 1.377(10) . ?
C23 H23A 0.9300 . ?
C24 C25 1.378(11) . ?
C24 H24A 0.9300 . ?
C25 C26 1.383(10) . ?
C25 H25A 0.9300 . ?
C26 C27 1.371(9) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C29 C30 1.385(8) . ?
C29 C34 1.397(8) . ?
C29 C35 1.489(7) . ?
C30 C31 1.392(10) . ?
C30 H30A 0.9300 . ?
C31 C32 1.379(11) . ?
C31 H31A 0.9300 . ?
C32 C33 1.368(10) . ?
C32 H32A 0.9300 . ?
C33 C34 1.381(8) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C36 C37 1.386(8) . ?
C36 C41 1.390(8) . ?
C36 C42 1.495(7) . ?
C37 C38 1.378(9) . ?
C37 H37A 0.9300 . ?
C38 C39 1.388(12) . ?
C38 H38A 0.9300 . ?
C39 C40 1.362(12) . ?
C39 H39A 0.9300 . ?
C40 C41 1.389(9) . ?
C40 H40A 0.9300 . ?
C41 H41A 0.9300 . ?
C50 C51 1.385(8) . ?
C50 C55 1.491(8) . ?
C51 C52 1.373(9) . ?
C51 H51A 0.9300 . ?
C52 C53 1.391(8) . ?
C52 H52A 0.9300 . ?
C53 C54 1.372(7) . ?
C53 H53A 0.9300 . ?
C54 H54A 0.9300 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.378(8) . ?
C56 C61 1.498(8) . ?
C57 C58 1.376(9) . ?
C57 H57A 0.9300 . ?
C58 C59 1.385(9) . ?
C58 H58A 0.9300 . ?
C59 C60 1.378(8) . ?
C59 H59A 0.9300 . ?
C60 H60A 0.9300 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C43 C49 1.523(8) . ?
C44 C45 1.3900 . ?
C44 H44A 0.9300 . ?
C45 C46 1.3900 . ?
C45 H45A 0.9300 . ?
C46 C47 1.3900 . ?
C46 H46A 0.9300 . ?
C47 C48 1.3900 . ?
C47 H47A 0.9300 . ?
C48 H48A 0.9300 . ?
C49 O02 1.249(9) . ?
C49 O13 1.29(2) . ?
O01 C02 1.329(9) . ?
C02 C03 1.502(9) . ?
C02 H0B 0.9700 . ?
C02 H0F 0.9700 . ?
C03 H0C 0.9600 . ?
C03 H0D 0.9600 . ?
C03 H0E 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Nd1 O12 75.60(13) . . ?
O7 Nd1 O23 74.45(13) . . ?
O12 Nd1 O23 76.53(12) . . ?
O7 Nd1 O1 72.09(18) . . ?
O12 Nd1 O1 112.95(16) . . ?
O23 Nd1 O1 141.09(15) . . ?
O7 Nd1 O26 136.35(12) . . ?
O12 Nd1 O26 137.09(11) . . ?
O23 Nd1 O26 85.61(11) . . ?
O1 Nd1 O26 105.48(16) . . ?
O7 Nd1 O3 115.76(17) . . ?
O12 Nd1 O3 73.22(18) . . ?
O23 Nd1 O3 143.76(15) . . ?
O1 Nd1 O3 70.90(17) . . ?
O26 Nd1 O3 103.36(17) . . ?
O7 Nd1 O10 142.97(12) . . ?
O12 Nd1 O10 73.25(12) . . ?
O23 Nd1 O10 79.23(11) . . ?
O1 Nd1 O10 139.46(15) . . ?
O26 Nd1 O10 65.16(10) . . ?
O3 Nd1 O10 73.35(15) . . ?
O7 Nd1 O6 74.57(12) . . ?
O12 Nd1 O6 145.85(12) . . ?
O23 Nd1 O6 79.79(11) . . ?
O1 Nd1 O6 72.70(14) . . ?
O26 Nd1 O6 63.76(11) . . ?
O3 Nd1 O6 135.83(16) . . ?
O10 Nd1 O6 125.70(11) . . ?
O7 Nd1 Mn3 147.12(9) . 2_565 ?
O12 Nd1 Mn3 108.16(9) . 2_565 ?
O23 Nd1 Mn3 74.86(8) . 2_565 ?
O1 Nd1 Mn3 130.09(15) . 2_565 ?
O26 Nd1 Mn3 28.93(7) . 2_565 ?
O3 Nd1 Mn3 96.05(14) . 2_565 ?
O10 Nd1 Mn3 37.46(7) . 2_565 ?
O6 Nd1 Mn3 88.68(8) . 2_565 ?
O7 Nd1 Mn4 108.03(9) . 2_565 ?
O12 Nd1 Mn4 148.71(9) . 2_565 ?
O23 Nd1 Mn4 74.80(8) . 2_565 ?
O1 Nd1 Mn4 97.29(13) . 2_565 ?
O26 Nd1 Mn4 28.36(7) . 2_565 ?
O3 Nd1 Mn4 127.09(16) . 2_565 ?
O10 Nd1 Mn4 89.26(7) . 2_565 ?
O6 Nd1 Mn4 36.82(8) . 2_565 ?
Mn3 Nd1 Mn4 51.937(16) 2_565 2_565 ?
O7 Nd1 Nd2 140.78(10) . 2_565 ?
O12 Nd1 Nd2 139.65(9) . 2_565 ?
O23 Nd1 Nd2 121.96(8) . 2_565 ?
O1 Nd1 Nd2 76.36(15) . 2_565 ?
O26 Nd1 Nd2 36.36(7) . 2_565 ?
O3 Nd1 Nd2 73.58(16) . 2_565 ?
O10 Nd1 Nd2 75.77(7) . 2_565 ?
O6 Nd1 Nd2 74.25(8) . 2_565 ?
Mn3 Nd1 Nd2 53.903(12) 2_565 2_565 ?
Mn4 Nd1 Nd2 53.623(13) 2_565 2_565 ?
O2 Nd2 O4 79.1(2) 2_565 2_565 ?
O2 Nd2 O15 79.01(17) 2_565 . ?
O4 Nd2 O15 143.29(19) 2_565 . ?
O2 Nd2 O16 138.0(2) 2_565 . ?
O4 Nd2 O16 76.15(17) 2_565 . ?
O15 Nd2 O16 101.99(12) . . ?
O2 Nd2 O26 81.33(18) 2_565 2_565 ?
O4 Nd2 O26 84.36(17) 2_565 2_565 ?
O15 Nd2 O26 63.47(10) . 2_565 ?
O16 Nd2 O26 63.05(11) . 2_565 ?
O2 Nd2 O22 143.16(18) 2_565 . ?
O4 Nd2 O22 95.3(2) 2_565 . ?
O15 Nd2 O22 119.59(13) . . ?
O16 Nd2 O22 72.97(12) . . ?
O26 Nd2 O22 134.79(12) 2_565 . ?
O2 Nd2 O17 79.4(2) 2_565 . ?
O4 Nd2 O17 124.42(17) 2_565 . ?
O15 Nd2 O17 79.45(13) . . ?
O16 Nd2 O17 142.48(14) . . ?
O26 Nd2 O17 140.79(13) 2_565 . ?
O22 Nd2 O17 74.02(14) . . ?
O2 Nd2 O20 140.0(2) 2_565 . ?
O4 Nd2 O20 140.04(19) 2_565 . ?
O15 Nd2 O20 70.24(12) . . ?
O16 Nd2 O20 74.85(12) . . ?
O26 Nd2 O20 105.89(12) 2_565 . ?
O22 Nd2 O20 49.98(13) . . ?
O17 Nd2 O20 70.45(13) . . ?
O2 Nd2 O19 74.78(18) 2_565 . ?
O4 Nd2 O19 75.54(18) 2_565 . ?
O15 Nd2 O19 125.55(13) . . ?
O16 Nd2 O19 129.09(13) . . ?
O26 Nd2 O19 151.16(14) 2_565 . ?
O22 Nd2 O19 68.59(14) . . ?
O17 Nd2 O19 49.47(15) . . ?
O20 Nd2 O19 102.79(14) . . ?
O2 Nd2 N4 150.1(2) 2_565 . ?
O4 Nd2 N4 118.1(2) 2_565 . ?
O15 Nd2 N4 95.02(14) . . ?
O16 Nd2 N4 71.85(12) . . ?
O26 Nd2 N4 122.41(13) 2_565 . ?
O22 Nd2 N4 24.95(13) . . ?
O17 Nd2 N4 70.68(14) . . ?
O20 Nd2 N4 25.03(13) . . ?
O19 Nd2 N4 85.67(15) . . ?
O2 Nd2 N3 75.7(2) 2_565 . ?
O4 Nd2 N3 100.01(19) 2_565 . ?
O15 Nd2 N3 102.61(14) . . ?
O16 Nd2 N3 141.72(13) . . ?
O26 Nd2 N3 155.22(13) 2_565 . ?
O22 Nd2 N3 69.48(14) . . ?
O17 Nd2 N3 24.71(15) . . ?
O20 Nd2 N3 86.50(15) . . ?
O19 Nd2 N3 24.76(15) . . ?
N4 Nd2 N3 77.18(14) . . ?
O2 Nd2 Mn4 78.89(13) 2_565 . ?
O4 Nd2 Mn4 114.90(16) 2_565 . ?
O15 Nd2 Mn4 31.41(8) . . ?
O16 Nd2 Mn4 81.54(8) . . ?
O26 Nd2 Mn4 32.07(7) 2_565 . ?
O22 Nd2 Mn4 134.24(10) . . ?
O17 Nd2 Mn4 110.15(10) . . ?
O20 Nd2 Mn4 87.25(9) . . ?
O19 Nd2 Mn4 149.18(10) . . ?
N4 Nd2 Mn4 110.93(11) . . ?
N3 Nd2 Mn4 131.40(11) . . ?
O24 Mn1 O25 93.73(15) . . ?
O24 Mn1 O8 173.31(17) . . ?
O25 Mn1 O8 88.72(16) . . ?
O24 Mn1 O11 89.10(15) . . ?
O25 Mn1 O11 174.48(17) . . ?
O8 Mn1 O11 87.97(17) . . ?
O24 Mn1 O01 83.3(5) . . ?
O25 Mn1 O01 79.8(4) . . ?
O8 Mn1 O01 91.0(5) . . ?
O11 Mn1 O01 95.8(4) . . ?
O24 Mn1 O23 81.01(14) . . ?
O25 Mn1 O23 80.78(14) . . ?
O8 Mn1 O23 105.55(16) . . ?
O11 Mn1 O23 104.38(16) . . ?
O01 Mn1 O23 154.1(4) . . ?
O24 Mn1 O13 80.8(4) . . ?
O25 Mn1 O13 82.8(5) . . ?
O8 Mn1 O13 93.3(4) . . ?
O11 Mn1 O13 93.0(5) . . ?
O23 Mn1 O13 154.5(4) . . ?
O24 Mn1 Mn2 37.44(10) . 2_565 ?
O25 Mn1 Mn2 86.62(11) . 2_565 ?
O8 Mn1 Mn2 149.11(13) . 2_565 ?
O11 Mn1 Mn2 98.47(12) . 2_565 ?
O01 Mn1 Mn2 118.0(4) . 2_565 ?
O23 Mn1 Mn2 43.57(10) . 2_565 ?
O13 Mn1 Mn2 116.3(4) . 2_565 ?
O24 Mn1 Mn2 86.55(10) . . ?
O25 Mn1 Mn2 37.58(10) . . ?
O8 Mn1 Mn2 99.13(13) . . ?
O11 Mn1 Mn2 147.56(12) . . ?
O01 Mn1 Mn2 115.5(4) . . ?
O23 Mn1 Mn2 43.20(10) . . ?
O13 Mn1 Mn2 117.9(4) . . ?
Mn2 Mn1 Mn2 60.36(3) 2_565 . ?
O24 Mn1 Mn4 33.36(10) . . ?
O25 Mn1 Mn4 84.43(10) . . ?
O8 Mn1 Mn4 141.12(13) . . ?
O11 Mn1 Mn4 95.41(11) . . ?
O01 Mn1 Mn4 50.1(4) . . ?
O23 Mn1 Mn4 110.97(10) . . ?
O13 Mn1 Mn4 47.9(4) . . ?
Mn2 Mn1 Mn4 68.66(3) 2_565 . ?
Mn2 Mn1 Mn4 98.37(3) . . ?
O24 Mn1 Mn3 84.16(10) . . ?
O25 Mn1 Mn3 33.21(10) . . ?
O8 Mn1 Mn3 94.57(12) . . ?
O11 Mn1 Mn3 142.84(12) . . ?
O01 Mn1 Mn3 47.1(4) . . ?
O23 Mn1 Mn3 110.52(10) . . ?
O13 Mn1 Mn3 49.9(4) . . ?
Mn2 Mn1 Mn3 98.02(3) 2_565 . ?
Mn2 Mn1 Mn3 68.54(3) . . ?
Mn4 Mn1 Mn3 60.62(2) . . ?
O24 Mn2 O25 172.72(14) 2_565 . ?
O24 Mn2 O23 94.39(14) 2_565 . ?
O25 Mn2 O23 80.36(14) . . ?
O24 Mn2 O23 80.32(14) 2_565 2_565 ?
O25 Mn2 O23 94.23(14) . 2_565 ?
O23 Mn2 O23 86.24(14) . 2_565 ?
O24 Mn2 O9 91.46(14) 2_565 2_565 ?
O25 Mn2 O9 93.99(14) . 2_565 ?
O23 Mn2 O9 173.80(15) . 2_565 ?
O23 Mn2 O9 96.80(14) 2_565 2_565 ?
O24 Mn2 O5 93.90(15) 2_565 . ?
O25 Mn2 O5 91.72(15) . . ?
O23 Mn2 O5 96.58(14) . . ?
O23 Mn2 O5 173.77(15) 2_565 . ?
O9 Mn2 O5 80.94(14) 2_565 . ?
O24 Mn2 Mn1 37.77(10) 2_565 2_565 ?
O25 Mn2 Mn1 136.53(11) . 2_565 ?
O23 Mn2 Mn1 90.35(10) . 2_565 ?
O23 Mn2 Mn1 42.55(10) 2_565 2_565 ?
O9 Mn2 Mn1 95.54(11) 2_565 2_565 ?
O5 Mn2 Mn1 131.65(11) . 2_565 ?
O24 Mn2 Mn1 136.54(10) 2_565 . ?
O25 Mn2 Mn1 37.93(10) . . ?
O23 Mn2 Mn1 42.44(10) . . ?
O23 Mn2 Mn1 90.04(10) 2_565 . ?
O9 Mn2 Mn1 131.89(11) 2_565 . ?
O5 Mn2 Mn1 95.78(11) . . ?
Mn1 Mn2 Mn1 119.64(3) 2_565 . ?
O24 Mn2 Mn2 86.38(10) 2_565 2_565 ?
O25 Mn2 Mn2 86.34(10) . 2_565 ?
O23 Mn2 Mn2 43.25(10) . 2_565 ?
O23 Mn2 Mn2 42.99(10) 2_565 2_565 ?
O9 Mn2 Mn2 139.52(11) 2_565 2_565 ?
O5 Mn2 Mn2 139.54(11) . 2_565 ?
Mn1 Mn2 Mn2 59.89(3) 2_565 2_565 ?
Mn1 Mn2 Mn2 59.75(3) . 2_565 ?
O16 Mn3 O25 171.60(17) . . ?
O16 Mn3 O26 86.41(14) . 2_565 ?
O25 Mn3 O26 99.86(14) . 2_565 ?
O16 Mn3 N1 82.13(16) . . ?
O25 Mn3 N1 92.47(16) . . ?
O26 Mn3 N1 165.47(16) 2_565 . ?
O16 Mn3 O10 100.15(15) . 2_565 ?
O25 Mn3 O10 86.48(14) . 2_565 ?
O26 Mn3 O10 80.45(13) 2_565 2_565 ?
N1 Mn3 O10 92.78(15) . 2_565 ?
O16 Mn3 O01 104.2(3) . . ?
O25 Mn3 O01 71.5(3) . . ?
O26 Mn3 O01 81.7(4) 2_565 . ?
N1 Mn3 O01 109.7(4) . . ?
O10 Mn3 O01 148.6(3) 2_565 . ?
O16 Mn3 O13 95.4(4) . . ?
O25 Mn3 O13 80.5(4) . . ?
O26 Mn3 O13 78.4(4) 2_565 . ?
N1 Mn3 O13 111.5(4) . . ?
O10 Mn3 O13 152.7(4) 2_565 . ?
O16 Mn3 Mn1 142.53(12) . . ?
O25 Mn3 Mn1 33.63(10) . . ?
O26 Mn3 Mn1 87.34(10) 2_565 . ?
N1 Mn3 Mn1 107.18(12) . . ?
O10 Mn3 Mn1 115.13(9) 2_565 . ?
O01 Mn3 Mn1 38.3(3) . . ?
O13 Mn3 Mn1 47.2(4) . . ?
O16 Mn3 Mn4 98.88(11) . . ?
O25 Mn3 Mn4 83.79(10) . . ?
O26 Mn3 Mn4 32.94(10) 2_565 . ?
N1 Mn3 Mn4 158.57(13) . . ?
O10 Mn3 Mn4 107.98(9) 2_565 . ?
O01 Mn3 Mn4 49.1(4) . . ?
O13 Mn3 Mn4 47.1(4) . . ?
Mn1 Mn3 Mn4 59.57(2) . . ?
O16 Mn3 Nd2 41.75(11) . . ?
O25 Mn3 Nd2 144.00(10) . . ?
O26 Mn3 Nd2 44.67(10) 2_565 . ?
N1 Mn3 Nd2 123.52(12) . . ?
O10 Mn3 Nd2 91.83(9) 2_565 . ?
O01 Mn3 Nd2 93.3(4) . . ?
O13 Mn3 Nd2 85.0(3) . . ?
Mn1 Mn3 Nd2 121.09(2) . . ?
Mn4 Mn3 Nd2 62.571(18) . . ?
O16 Mn3 Nd1 102.49(12) . 2_565 ?
O25 Mn3 Nd1 85.85(11) . 2_565 ?
O26 Mn3 Nd1 38.13(10) 2_565 2_565 ?
N1 Mn3 Nd1 136.75(13) . 2_565 ?
O10 Mn3 Nd1 43.97(8) 2_565 2_565 ?
O01 Mn3 Nd1 110.5(3) . 2_565 ?
O13 Mn3 Nd1 110.8(4) . 2_565 ?
Mn1 Mn3 Nd1 94.92(2) . 2_565 ?
Mn4 Mn3 Nd1 64.201(19) . 2_565 ?
Nd2 Mn3 Nd1 68.802(15) . 2_565 ?
O24 Mn4 O15 171.40(16) . . ?
O24 Mn4 O26 99.65(14) . 2_565 ?
O15 Mn4 O26 86.78(14) . 2_565 ?
O24 Mn4 N2 92.13(16) . . ?
O15 Mn4 N2 81.58(16) . . ?
O26 Mn4 N2 168.20(16) 2_565 . ?
O24 Mn4 O6 87.14(14) . 2_565 ?
O15 Mn4 O6 99.58(15) . 2_565 ?
O26 Mn4 O6 80.91(14) 2_565 2_565 ?
N2 Mn4 O6 99.06(15) . 2_565 ?
O24 Mn4 O13 80.7(4) . . ?
O15 Mn4 O13 94.8(4) . . ?
O26 Mn4 O13 80.9(5) 2_565 . ?
N2 Mn4 O13 101.9(5) . . ?
O6 Mn4 O13 156.0(4) 2_565 . ?
O24 Mn4 O01 72.0(3) . . ?
O15 Mn4 O01 103.9(3) . . ?
O26 Mn4 O01 79.4(3) 2_565 . ?
N2 Mn4 O01 105.2(3) . . ?
O6 Mn4 O01 148.3(3) 2_565 . ?
O24 Mn4 Mn1 33.62(10) . . ?
O15 Mn4 Mn1 142.28(12) . . ?
O26 Mn4 Mn1 87.80(10) 2_565 . ?
N2 Mn4 Mn1 102.60(13) . . ?
O6 Mn4 Mn1 116.32(9) 2_565 . ?
O13 Mn4 Mn1 47.5(4) . . ?
O01 Mn4 Mn1 38.5(3) . . ?
O24 Mn4 Mn3 83.62(10) . . ?
O15 Mn4 Mn3 99.07(10) . . ?
O26 Mn4 Mn3 33.22(10) 2_565 . ?
N2 Mn4 Mn3 151.32(13) . . ?
O6 Mn4 Mn3 108.99(9) 2_565 . ?
O13 Mn4 Mn3 49.4(4) . . ?
O01 Mn4 Mn3 46.5(3) . . ?
Mn1 Mn4 Mn3 59.81(2) . . ?
O24 Mn4 Nd2 144.08(10) . . ?
O15 Mn4 Nd2 41.88(10) . . ?
O26 Mn4 Nd2 44.91(10) 2_565 . ?
N2 Mn4 Nd2 123.46(12) . . ?
O6 Mn4 Nd2 91.41(9) 2_565 . ?
O13 Mn4 Nd2 86.6(4) . . ?
O01 Mn4 Nd2 92.0(3) . . ?
Mn1 Mn4 Nd2 121.72(3) . . ?
Mn3 Mn4 Nd2 62.981(19) . . ?
O24 Mn4 Nd1 85.38(10) . 2_565 ?
O15 Mn4 Nd1 103.15(11) . 2_565 ?
O26 Mn4 Nd1 37.65(10) 2_565 2_565 ?
N2 Mn4 Nd1 144.25(13) . 2_565 ?
O6 Mn4 Nd1 45.23(9) 2_565 2_565 ?
O13 Mn4 Nd1 112.8(4) . 2_565 ?
O01 Mn4 Nd1 107.8(3) . 2_565 ?
Mn1 Mn4 Nd1 94.85(2) . 2_565 ?
Mn3 Mn4 Nd1 63.863(19) . 2_565 ?
Nd2 Mn4 Nd1 68.816(14) . 2_565 ?
C60 N1 C56 119.2(4) . . ?
C60 N1 Mn3 127.2(4) . . ?
C56 N1 Mn3 113.6(3) . . ?
C54 N2 C50 119.6(4) . . ?
C54 N2 Mn4 126.5(3) . . ?
C50 N2 Mn4 113.9(3) . . ?
O18 N3 O17 122.1(6) . . ?
O18 N3 O19 121.1(6) . . ?
O17 N3 O19 116.8(5) . . ?
O18 N3 Nd2 179.0(5) . . ?
O17 N3 Nd2 58.2(3) . . ?
O19 N3 Nd2 58.6(3) . . ?
O21 N4 O22 121.8(5) . . ?
O21 N4 O20 121.3(6) . . ?
O22 N4 O20 116.8(5) . . ?
O21 N4 Nd2 179.1(4) . . ?
O22 N4 Nd2 57.7(3) . . ?
O20 N4 Nd2 59.2(3) . . ?
C7 O1 Nd1 120.2(5) . . ?
C7 O2 Nd2 160.0(7) . 2_565 ?
C14 O3 Nd1 124.2(5) . . ?
C14 O4 Nd2 149.6(6) . 2_565 ?
C21 O5 Mn2 124.0(3) . . ?
C21 O6 Mn4 123.9(3) . 2_565 ?
C21 O6 Nd1 121.0(3) . . ?
Mn4 O6 Nd1 97.95(12) 2_565 . ?
C28 O7 Nd1 152.2(4) . . ?
C28 O8 Mn1 126.0(4) . . ?
C35 O9 Mn2 122.9(3) . 2_565 ?
C35 O10 Mn3 121.1(3) . 2_565 ?
C35 O10 Nd1 124.9(3) . . ?
Mn3 O10 Nd1 98.58(11) 2_565 . ?
C42 O11 Mn1 127.8(4) . . ?
C42 O12 Nd1 148.6(4) . . ?
C55 O15 Mn4 118.7(3) . . ?
C55 O15 Nd2 134.6(3) . . ?
Mn4 O15 Nd2 106.71(14) . . ?
C61 O16 Mn3 118.9(3) . . ?
C61 O16 Nd2 133.2(3) . . ?
Mn3 O16 Nd2 107.37(15) . . ?
N3 O17 Nd2 97.1(3) . . ?
N3 O19 Nd2 96.6(3) . . ?
N4 O20 Nd2 95.8(3) . . ?
N4 O22 Nd2 97.4(3) . . ?
Mn1 O23 Mn2 94.36(14) . . ?
Mn1 O23 Mn2 93.88(14) . 2_565 ?
Mn2 O23 Mn2 93.76(14) . 2_565 ?
Mn1 O23 Nd1 120.53(16) . . ?
Mn2 O23 Nd1 123.30(15) . . ?
Mn2 O23 Nd1 123.30(15) 2_565 . ?
Mn2 O24 Mn4 134.15(19) 2_565 . ?
Mn2 O24 Mn1 104.79(16) 2_565 . ?
Mn4 O24 Mn1 113.01(17) . . ?
Mn3 O25 Mn2 133.9(2) . . ?
Mn3 O25 Mn1 113.16(17) . . ?
Mn2 O25 Mn1 104.49(16) . . ?
Mn4 O26 Mn3 113.84(17) 2_565 2_565 ?
Mn4 O26 Nd1 113.99(15) 2_565 . ?
Mn3 O26 Nd1 112.94(14) 2_565 . ?
Mn4 O26 Nd2 103.01(13) 2_565 2_565 ?
Mn3 O26 Nd2 103.14(13) 2_565 2_565 ?
Nd1 O26 Nd2 108.66(12) . 2_565 ?
C6 C1 C2 120.2(8) . . ?
C6 C1 C7 121.8(8) . . ?
C2 C1 C7 118.0(7) . . ?
C1 C2 C3 120.9(10) . . ?
C1 C2 H2A 119.5 . . ?
C3 C2 H2A 119.5 . . ?
C2 C3 C4 115.3(10) . . ?
C2 C3 H3A 122.4 . . ?
C4 C3 H3A 122.4 . . ?
C5 C4 C3 123.5(10) . . ?
C5 C4 H4A 118.3 . . ?
C3 C4 H4A 118.3 . . ?
C4 C5 C6 117.5(10) . . ?
C4 C5 H5A 121.3 . . ?
C6 C5 H5A 121.3 . . ?
C1 C6 C5 122.3(10) . . ?
C1 C6 H6A 118.8 . . ?
C5 C6 H6A 118.8 . . ?
O2 C7 O1 122.5(7) . . ?
O2 C7 C1 119.1(8) . . ?
O1 C7 C1 118.3(6) . . ?
C13 C8 C9 113.4(8) . . ?
C13 C8 C14 120.3(9) . . ?
C9 C8 C14 126.3(9) . . ?
C8 C9 C10 120.9(10) . . ?
C8 C9 H9A 119.5 . . ?
C10 C9 H9A 119.5 . . ?
C11 C10 C9 117.8(11) . . ?
C11 C10 H10A 121.1 . . ?
C9 C10 H10A 121.1 . . ?
C10 C11 C12 123.8(11) . . ?
C10 C11 H11A 118.1 . . ?
C12 C11 H11A 118.1 . . ?
C11 C12 C13 117.9(12) . . ?
C11 C12 H12A 121.0 . . ?
C13 C12 H12A 121.0 . . ?
C12 C13 C8 125.4(11) . . ?
C12 C13 H13A 117.3 . . ?
C8 C13 H13A 117.3 . . ?
O4 C14 O3 124.0(7) . . ?
O4 C14 C8 116.7(9) . . ?
O3 C14 C8 119.1(8) . . ?
C16 C15 C20 119.9(6) . . ?
C16 C15 C21 120.8(6) . . ?
C20 C15 C21 119.3(5) . . ?
C15 C16 C17 119.2(9) . . ?
C15 C16 H16A 120.4 . . ?
C17 C16 H16A 120.4 . . ?
C18 C17 C16 121.3(9) . . ?
C18 C17 H17A 119.4 . . ?
C16 C17 H17A 119.4 . . ?
C17 C18 C19 120.8(8) . . ?
C17 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 . . ?
C18 C19 C20 119.7(10) . . ?
C18 C19 H19A 120.1 . . ?
C20 C19 H19A 120.1 . . ?
C15 C20 C19 119.0(8) . . ?
C15 C20 H20A 120.5 . . ?
C19 C20 H20A 120.5 . . ?
O5 C21 O6 122.9(5) . . ?
O5 C21 C15 119.4(5) . . ?
O6 C21 C15 117.7(5) . . ?
C23 C22 C27 119.7(5) . . ?
C23 C22 C28 121.8(5) . . ?
C27 C22 C28 118.5(5) . . ?
C22 C23 C24 119.5(6) . . ?
C22 C23 H23A 120.3 . . ?
C24 C23 H23A 120.3 . . ?
C23 C24 C25 121.2(7) . . ?
C23 C24 H24A 119.4 . . ?
C25 C24 H24A 119.4 . . ?
C24 C25 C26 119.4(6) . . ?
C24 C25 H25A 120.3 . . ?
C26 C25 H25A 120.3 . . ?
C27 C26 C25 120.0(6) . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C26 C27 C22 120.1(6) . . ?
C26 C27 H27A 119.9 . . ?
C22 C27 H27A 119.9 . . ?
O7 C28 O8 124.0(5) . . ?
O7 C28 C22 120.2(5) . . ?
O8 C28 C22 115.8(5) . . ?
C30 C29 C34 119.6(5) . . ?
C30 C29 C35 120.5(5) . . ?
C34 C29 C35 119.8(5) . . ?
C29 C30 C31 119.5(7) . . ?
C29 C30 H30A 120.3 . . ?
C31 C30 H30A 120.3 . . ?
C32 C31 C30 119.6(6) . . ?
C32 C31 H31A 120.2 . . ?
C30 C31 H31A 120.2 . . ?
C33 C32 C31 121.5(6) . . ?
C33 C32 H32A 119.2 . . ?
C31 C32 H32A 119.2 . . ?
C32 C33 C34 119.2(7) . . ?
C32 C33 H33A 120.4 . . ?
C34 C33 H33A 120.4 . . ?
C33 C34 C29 120.5(6) . . ?
C33 C34 H34A 119.7 . . ?
C29 C34 H34A 119.7 . . ?
O9 C35 O10 123.2(5) . . ?
O9 C35 C29 119.9(4) . . ?
O10 C35 C29 116.8(5) . . ?
C37 C36 C41 119.2(5) . . ?
C37 C36 C42 121.9(5) . . ?
C41 C36 C42 118.9(5) . . ?
C38 C37 C36 120.5(7) . . ?
C38 C37 H37A 119.8 . . ?
C36 C37 H37A 119.8 . . ?
C37 C38 C39 119.7(7) . . ?
C37 C38 H38A 120.2 . . ?
C39 C38 H38A 120.2 . . ?
C40 C39 C38 120.5(6) . . ?
C40 C39 H39A 119.7 . . ?
C38 C39 H39A 119.7 . . ?
C39 C40 C41 120.1(7) . . ?
C39 C40 H40A 119.9 . . ?
C41 C40 H40A 119.9 . . ?
C40 C41 C36 120.0(6) . . ?
C40 C41 H41A 120.0 . . ?
C36 C41 H41A 120.0 . . ?
O12 C42 O11 125.5(5) . . ?
O12 C42 C36 118.9(5) . . ?
O11 C42 C36 115.6(5) . . ?
N2 C50 C51 121.0(5) . . ?
N2 C50 C55 114.9(4) . . ?
C51 C50 C55 124.1(5) . . ?
C52 C51 C50 119.1(5) . . ?
C52 C51 H51A 120.4 . . ?
C50 C51 H51A 120.4 . . ?
C51 C52 C53 119.7(5) . . ?
C51 C52 H52A 120.1 . . ?
C53 C52 H52A 120.1 . . ?
C54 C53 C52 118.4(5) . . ?
C54 C53 H53A 120.8 . . ?
C52 C53 H53A 120.8 . . ?
N2 C54 C53 122.0(5) . . ?
N2 C54 H54A 119.0 . . ?
C53 C54 H54A 119.0 . . ?
O15 C55 C50 110.7(4) . . ?
O15 C55 H55A 109.5 . . ?
C50 C55 H55A 109.5 . . ?
O15 C55 H55B 109.5 . . ?
C50 C55 H55B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
N1 C56 C57 121.0(5) . . ?
N1 C56 C61 114.6(5) . . ?
C57 C56 C61 124.4(5) . . ?
C58 C57 C56 119.7(5) . . ?
C58 C57 H57A 120.1 . . ?
C56 C57 H57A 120.1 . . ?
C57 C58 C59 119.3(5) . . ?
C57 C58 H58A 120.4 . . ?
C59 C58 H58A 120.4 . . ?
C60 C59 C58 118.8(5) . . ?
C60 C59 H59A 120.6 . . ?
C58 C59 H59A 120.6 . . ?
N1 C60 C59 122.0(5) . . ?
N1 C60 H60A 119.0 . . ?
C59 C60 H60A 119.0 . . ?
O16 C61 C56 110.8(4) . . ?
O16 C61 H61A 109.5 . . ?
C56 C61 H61A 109.5 . . ?
O16 C61 H61B 109.5 . . ?
C56 C61 H61B 109.5 . . ?
H61A C61 H61B 108.1 . . ?
C44 C43 C48 120.0 . . ?
C44 C43 C49 118.6(6) . . ?
C48 C43 C49 121.3(6) . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C45 C44 H44A 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45A 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46A 120.0 . . ?
C47 C46 H46A 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47A 120.0 . . ?
C46 C47 H47A 120.0 . . ?
C47 C48 C43 120.0 . . ?
C47 C48 H48A 120.0 . . ?
C43 C48 H48A 120.0 . . ?
O02 C49 O13 128.8(12) . . ?
O02 C49 C43 116.6(10) . . ?
O13 C49 C43 114.6(12) . . ?
C49 O13 Mn1 134.5(9) . . ?
C49 O13 Mn4 140.4(9) . . ?
Mn1 O13 Mn4 84.6(6) . . ?
C49 O13 Mn3 103.8(11) . . ?
Mn1 O13 Mn3 83.0(5) . . ?
Mn4 O13 Mn3 83.5(5) . . ?
C02 O01 Mn1 117.8(11) . . ?
C02 O01 Mn3 135.9(10) . . ?
Mn1 O01 Mn3 94.6(5) . . ?
C02 O01 Mn4 121.1(11) . . ?
Mn1 O01 Mn4 91.4(5) . . ?
Mn3 O01 Mn4 84.4(4) . . ?
O01 C02 C03 110.6(10) . . ?
O01 C02 H0B 109.5 . . ?
C03 C02 H0B 109.5 . . ?
O01 C02 H0F 109.5 . . ?
C03 C02 H0F 109.5 . . ?
H0B C02 H0F 108.1 . . ?
C02 C03 H0C 109.5 . . ?
C02 C03 H0D 109.5 . . ?
H0C C03 H0D 109.5 . . ?
C02 C03 H0E 109.5 . . ?
H0C C03 H0E 109.5 . . ?
H0D C03 H0E 109.5 . . ?

_refine_diff_density_max         2.292
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.129



_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s
_audit_block_doi                 10.5517/cc143cwh
_database_code_depnum_ccdc_archive 'CCDC 1045936'
_audit_update_record             
;
2015-11-05 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C123 H103 Gd4 Mn8 N9 O52'
_chemical_formula_weight         3607.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.3312(6)
_cell_length_b                   14.5625(4)
_cell_length_c                   17.0155(5)
_cell_angle_alpha                66.290(3)
_cell_angle_beta                 88.429(3)
_cell_angle_gamma                84.120(3)
_cell_volume                     3233.9(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9649
_cell_measurement_theta_min      4.1600
_cell_measurement_theta_max      72.6850

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    19.954
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.38869
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_reflns_number            21826
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.100
_diffrn_reflns_theta_max         68.995
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11998
_reflns_number_gt                10027
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.000 195 64 ' '
2 0.438 0.825 0.166 9 0 ' '
3 0.561 0.175 0.834 9 0 ' '
_platon_squeeze_details          
;
The unit cell contains 1 hmpH molecules which have been treated as a diffuse
contribution to the overall scattering without specific atom positions by SQUEEZE/ PLATON.
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
diamond 3.0
;
_computing_publication_material  
;
olex2-1.2
;
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+25.4436P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11998
_refine_ls_number_parameters     889
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1165
_refine_ls_wR_factor_gt          0.1105
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_restrained_S_all      0.915
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.88066(2) 0.24102(2) 0.11888(2) 0.01747(9) Uani 1 1 d . . . . .
Gd2 Gd 0.80153(2) 0.13930(2) 0.36565(2) 0.01779(9) Uani 1 1 d . . . . .
Mn1 Mn 0.97260(6) 0.01699(6) 0.27271(5) 0.01486(17) Uani 1 1 d . . . . .
Mn2 Mn 1.02694(6) 0.21601(6) 0.28416(5) 0.01471(17) Uani 1 1 d . . . . .
Mn3 Mn 1.13550(7) 0.00617(7) 0.39697(6) 0.02040(19) Uani 1 1 d . . . . .
Mn4 Mn 0.97311(7) -0.09478(6) 0.49460(5) 0.01837(19) Uani 1 1 d . . . . .
N1 N 1.0064(4) -0.1087(4) 0.2501(3) 0.0206(10) Uani 1 1 d . . . . .
N2 N 1.1092(4) 0.3239(4) 0.2796(3) 0.0239(11) Uani 1 1 d . . . . .
N3 N 1.0143(4) 0.3226(4) -0.0194(3) 0.0301(13) Uani 1 1 d . . . . .
N4 N 0.7659(4) 0.2863(5) -0.0374(4) 0.0355(14) Uani 1 1 d . . . . .
O1 O 0.8030(4) 0.3592(4) 0.1629(4) 0.0531(9) Uani 1 1 d . U . . .
O2 O 0.7239(4) 0.3033(4) 0.2858(4) 0.0518(9) Uani 1 1 d . U . . .
O3 O 0.7447(4) 0.1652(5) 0.1660(4) 0.0576(17) Uani 1 1 d . . . . .
O4 O 0.6723(4) 0.1252(4) 0.2885(3) 0.0410(12) Uani 1 1 d . . . . .
O5 O 0.7105(3) 0.0174(3) 0.4627(3) 0.0266(9) Uani 1 1 d . . . . .
O6 O 0.7578(3) 0.2037(3) 0.4695(3) 0.0246(9) Uani 1 1 d . . . . .
O7 O 0.8358(3) -0.0175(3) 0.3330(2) 0.0195(8) Uani 1 1 d . . . . .
O8 O 0.8582(4) -0.1491(3) 0.4577(3) 0.0291(10) Uani 1 1 d . . . . .
O9 O 0.9123(3) 0.2678(3) 0.3518(2) 0.0169(8) Uani 1 1 d . . . . .
O10 O 1.0325(3) -0.2412(3) 0.5191(3) 0.0271(10) Uani 1 1 d . . . . .
O11 O 1.0941(3) -0.0425(3) 0.5196(2) 0.0207(9) Uani 1 1 d . . . . .
O12 O 1.2066(3) -0.1125(3) 0.3912(3) 0.0259(9) Uani 1 1 d . . . . .
O13 O 1.2532(3) 0.0591(3) 0.3972(3) 0.0290(10) Uani 1 1 d . . . . .
O16 O 1.0244(3) -0.0455(3) 0.3840(2) 0.0171(8) Uani 1 1 d . . . . .
O17 O 1.0728(3) 0.1287(3) 0.3938(2) 0.0190(8) Uani 1 1 d . . . . .
O19 O 0.9368(3) 0.0699(3) 0.1556(2) 0.0220(9) Uani 1 1 d . . . . .
O20 O 0.9284(3) 0.1451(3) 0.2701(2) 0.0156(8) Uani 1 1 d . . . . .
O21 O 1.0027(3) 0.3040(3) 0.1697(2) 0.0233(9) Uani 1 1 d . . . . .
O22 O 1.0231(3) 0.2305(3) 0.0305(3) 0.0298(10) Uani 1 1 d . . . . .
O23 O 1.0704(4) 0.3591(4) -0.0775(3) 0.0484(15) Uani 1 1 d . . . . .
O24 O 0.9438(3) 0.3764(3) -0.0085(3) 0.0302(10) Uani 1 1 d . . . . .
O25 O 0.8309(4) 0.2133(4) -0.0101(3) 0.0344(11) Uani 1 1 d . . . . .
O26 O 0.7183(4) 0.3029(4) -0.1008(3) 0.0534(16) Uani 1 1 d . . . . .
O27 O 0.7543(4) 0.3402(4) 0.0058(3) 0.0361(11) Uani 1 1 d . . . . .
C1 C 0.6836(7) 0.4665(7) 0.1839(6) 0.0590(8) Uani 1 1 d . U . . .
C2 C 0.6009(7) 0.4786(7) 0.2245(7) 0.0627(9) Uani 1 1 d . U . . .
H2A H 0.5851 0.4252 0.2740 0.075 Uiso 1 1 calc R U . . .
C3 C 0.5404(7) 0.5670(7) 0.1944(7) 0.0657(10) Uani 1 1 d . U . . .
H3A H 0.4820 0.5700 0.2190 0.079 Uiso 1 1 calc R U . . .
C4 C 0.5688(7) 0.6497(8) 0.1276(7) 0.0670(10) Uani 1 1 d . U . . .
H4A H 0.5295 0.7096 0.1074 0.080 Uiso 1 1 calc R U . . .
C5 C 0.6529(7) 0.6458(8) 0.0908(7) 0.0660(10) Uani 1 1 d . U . . .
H5A H 0.6733 0.7039 0.0490 0.079 Uiso 1 1 calc R U . . .
C6 C 0.7110(7) 0.5515(7) 0.1164(7) 0.0632(9) Uani 1 1 d . U . . .
H6A H 0.7665 0.5473 0.0879 0.076 Uiso 1 1 calc R U . . .
C7 C 0.7403(7) 0.3670(7) 0.2143(6) 0.0536(8) Uani 1 1 d . U . . .
C8 C 0.5947(5) 0.1082(6) 0.1763(5) 0.0344(16) Uani 1 1 d . . . . .
C9 C 0.5203(6) 0.0710(8) 0.2279(7) 0.059(2) Uani 1 1 d . . . . .
H9A H 0.5190 0.0680 0.2835 0.071 Uiso 1 1 calc R U . . .
C10 C 0.4476(8) 0.0381(12) 0.1979(10) 0.097(4) Uani 1 1 d . . . . .
H10A H 0.3981 0.0112 0.2335 0.116 Uiso 1 1 calc R U . . .
C11 C 0.4493(9) 0.0458(11) 0.1143(11) 0.094(5) Uani 1 1 d . . . . .
H11A H 0.4007 0.0234 0.0938 0.113 Uiso 1 1 calc R U . . .
C12 C 0.5204(10) 0.0854(10) 0.0620(8) 0.084(4) Uani 1 1 d . . . . .
H12A H 0.5196 0.0930 0.0050 0.101 Uiso 1 1 calc R U . . .
C13 C 0.5951(7) 0.1146(7) 0.0942(6) 0.056(2) Uani 1 1 d . . . . .
H13A H 0.6459 0.1387 0.0593 0.067 Uiso 1 1 calc R U . . .
C14 C 0.6768(5) 0.1354(5) 0.2118(5) 0.0318(15) Uani 1 1 d . . . . .
C15 C 0.6177(4) -0.1083(5) 0.5528(4) 0.0224(12) Uani 1 1 d . . . . .
C16 C 0.6046(5) -0.1816(6) 0.6336(5) 0.0406(18) Uani 1 1 d . . . . .
H16A H 0.6450 -0.1919 0.6789 0.049 Uiso 1 1 calc R U . . .
C17 C 0.5303(7) -0.2392(7) 0.6457(6) 0.061(3) Uani 1 1 d . . . . .
H17A H 0.5209 -0.2887 0.6999 0.073 Uiso 1 1 calc R U . . .
C18 C 0.4703(5) -0.2251(6) 0.5796(5) 0.0444(19) Uani 1 1 d . . . . .
H18A H 0.4206 -0.2644 0.5891 0.053 Uiso 1 1 calc R U . . .
C19 C 0.4839(5) -0.1525(6) 0.4993(5) 0.0377(17) Uani 1 1 d . . . . .
H19A H 0.4435 -0.1428 0.4543 0.045 Uiso 1 1 calc R U . . .
C20 C 0.5574(5) -0.0940(5) 0.4856(4) 0.0318(15) Uani 1 1 d . . . . .
H20A H 0.5666 -0.0450 0.4312 0.038 Uiso 1 1 calc R U . . .
C21 C 0.6973(4) -0.0453(5) 0.5375(4) 0.0220(12) Uani 1 1 d . . . . .
C22 C 0.7454(5) -0.1546(5) 0.3607(4) 0.0275(14) Uani 1 1 d . . . . .
C23 C 0.7011(6) -0.2317(6) 0.4210(6) 0.049(2) Uani 1 1 d . . . . .
H23A H 0.7187 -0.2562 0.4786 0.059 Uiso 1 1 calc R U . . .
C24 C 0.6305(8) -0.2727(8) 0.3958(9) 0.073(3) Uani 1 1 d . U . . .
H24A H 0.5984 -0.3219 0.4370 0.088 Uiso 1 1 calc R U . . .
C25 C 0.6080(7) -0.2421(9) 0.3126(10) 0.081(3) Uani 1 1 d . U . . .
H25A H 0.5624 -0.2722 0.2962 0.098 Uiso 1 1 calc R U . . .
C26 C 0.6528(8) -0.1654(8) 0.2510(9) 0.080(4) Uani 1 1 d . . . . .
H26A H 0.6366 -0.1439 0.1933 0.096 Uiso 1 1 calc R U . . .
C27 C 0.7214(6) -0.1206(5) 0.2744(6) 0.043(2) Uani 1 1 d . . . . .
H27A H 0.7509 -0.0687 0.2332 0.052 Uiso 1 1 calc R U . . .
C28 C 0.8176(4) -0.1047(4) 0.3860(4) 0.0198(12) Uani 1 1 d . . . . .
C29 C 1.0942(4) -0.4070(5) 0.6095(4) 0.0226(12) Uani 1 1 d . . . . .
C30 C 1.1205(5) -0.4744(5) 0.6932(4) 0.0294(14) Uani 1 1 d . . . . .
H30A H 1.1218 -0.4508 0.7364 0.035 Uiso 1 1 calc R U . . .
C31 C 1.1444(6) -0.5745(6) 0.7121(5) 0.0412(18) Uani 1 1 d . . . . .
H31A H 1.1611 -0.6190 0.7679 0.049 Uiso 1 1 calc R U . . .
C32 C 1.1435(6) -0.6091(6) 0.6471(6) 0.047(2) Uani 1 1 d . . . . .
H32A H 1.1604 -0.6770 0.6597 0.057 Uiso 1 1 calc R U . . .
C33 C 1.1179(6) -0.5449(6) 0.5643(6) 0.046(2) Uani 1 1 d . . . . .
H33A H 1.1178 -0.5691 0.5214 0.055 Uiso 1 1 calc R U . . .
C34 C 1.0921(5) -0.4428(6) 0.5452(5) 0.0366(16) Uani 1 1 d . . . . .
H34A H 1.0736 -0.3990 0.4896 0.044 Uiso 1 1 calc R U . . .
C35 C 1.0702(4) -0.2983(4) 0.5901(4) 0.0206(12) Uani 1 1 d . . . . .
C36 C 1.2912(4) -0.2719(5) 0.4297(4) 0.0240(13) Uani 1 1 d . . . . .
C37 C 1.3236(5) -0.3631(5) 0.4942(5) 0.0348(16) Uani 1 1 d . . . . .
H37A H 1.3146 -0.3739 0.5515 0.042 Uiso 1 1 calc R U . . .
C38 C 1.3698(6) -0.4390(6) 0.4727(7) 0.055(2) Uani 1 1 d . . . . .
H38A H 1.3921 -0.5001 0.5161 0.065 Uiso 1 1 calc R U . . .
C39 C 1.3825(6) -0.4250(8) 0.3902(7) 0.059(3) Uani 1 1 d . . . . .
H39A H 1.4136 -0.4761 0.3770 0.071 Uiso 1 1 calc R U . . .
C40 C 1.3492(6) -0.3339(7) 0.3243(6) 0.051(2) Uani 1 1 d . . . . .
H40A H 1.3570 -0.3247 0.2673 0.061 Uiso 1 1 calc R U . . .
C41 C 1.3046(5) -0.2571(6) 0.3441(5) 0.0360(16) Uani 1 1 d . . . . .
H41A H 1.2835 -0.1958 0.3004 0.043 Uiso 1 1 calc R U . . .
C42 C 1.2439(4) -0.1913(4) 0.4535(4) 0.0208(12) Uani 1 1 d . . . . .
C50 C 0.9892(5) -0.0961(5) 0.1687(4) 0.0265(14) Uani 1 1 d . . . . .
C51 C 1.0069(6) -0.1763(5) 0.1431(4) 0.0356(17) Uani 1 1 d . . . . .
H51A H 0.9940 -0.1675 0.0871 0.043 Uiso 1 1 calc R U . . .
C52 C 1.0436(6) -0.2683(5) 0.2022(4) 0.0364(17) Uani 1 1 d . . . . .
H52A H 1.0557 -0.3223 0.1863 0.044 Uiso 1 1 calc R U . . .
C53 C 1.0624(5) -0.2808(5) 0.2847(4) 0.0291(14) Uani 1 1 d . . . . .
H53A H 1.0879 -0.3429 0.3246 0.035 Uiso 1 1 calc R U . . .
C54 C 1.0429(5) -0.2000(4) 0.3075(4) 0.0241(13) Uani 1 1 d . . . . .
H54A H 1.0550 -0.2084 0.3636 0.029 Uiso 1 1 calc R U . . .
C55 C 0.9537(6) 0.0082(5) 0.1100(4) 0.0354(17) Uani 1 1 d . . . . .
H55A H 0.9994 0.0359 0.0658 0.042 Uiso 1 1 calc R U . . .
H55B H 0.8960 0.0067 0.0822 0.042 Uiso 1 1 calc R U . . .
C56 C 1.1071(5) 0.4019(5) 0.2022(4) 0.0268(14) Uani 1 1 d . . . . .
C57 C 1.1609(6) 0.4819(5) 0.1879(4) 0.0403(19) Uani 1 1 d . . . . .
H57A H 1.1606 0.5346 0.1340 0.048 Uiso 1 1 calc R U . . .
C58 C 1.2135(7) 0.4825(6) 0.2531(5) 0.051(2) Uani 1 1 d . . . . .
H58A H 1.2482 0.5362 0.2445 0.061 Uiso 1 1 calc R U . . .
C59 C 1.2147(6) 0.4013(6) 0.3330(4) 0.045(2) Uani 1 1 d . . . . .
H59A H 1.2502 0.4003 0.3784 0.054 Uiso 1 1 calc R U . . .
C60 C 1.1630(5) 0.3230(5) 0.3438(4) 0.0295(15) Uani 1 1 d . . . . .
H60A H 1.1650 0.2681 0.3965 0.035 Uiso 1 1 calc R U . . .
C61 C 1.0442(5) 0.3953(5) 0.1367(4) 0.0267(14) Uani 1 1 d . . . . .
H61A H 0.9955 0.4514 0.1196 0.032 Uiso 1 1 calc R U . . .
H61B H 1.0801 0.4000 0.0863 0.032 Uiso 1 1 calc R U . . .
C002 C 1.1873(16) 0.2250(16) 0.1692(17) 0.058(6) Uani 0.5 1 d . U P A 1
H00A H 1.2203 0.2549 0.1165 0.086 Uiso 0.5 1 calc R U P A 1
H00B H 1.1280 0.2636 0.1657 0.086 Uiso 0.5 1 calc R U P A 1
H00C H 1.2239 0.2243 0.2160 0.086 Uiso 0.5 1 calc R U P A 1
C001 C 1.1736(11) 0.1327(13) 0.1822(9) 0.036(3) Uani 0.5 1 d . U P A 1
H00D H 1.2335 0.0938 0.1849 0.043 Uiso 0.5 1 calc R U P A 1
H00E H 1.1374 0.1333 0.1346 0.043 Uiso 0.5 1 calc R U P A 1
O15' O 1.1163(8) 0.0788(7) 0.2734(6) 0.016(2) Uani 0.5 1 d . U P A 1
C43 C 1.1974(7) 0.0822(6) 0.1274(5) 0.032(3) Uani 0.5 1 d DG . P A 2
C44 C 1.2060(7) -0.0223(6) 0.1566(5) 0.042(4) Uani 0.5 1 d DG . P A 2
H44A H 1.1965 -0.0618 0.2142 0.050 Uiso 0.5 1 calc R U P A 2
C45 C 1.2287(8) -0.0676(6) 0.0998(7) 0.047(4) Uani 0.5 1 d G . P A 2
H45A H 1.2344 -0.1375 0.1193 0.057 Uiso 0.5 1 calc R U P A 2
C46 C 1.2428(8) -0.0086(9) 0.0137(7) 0.065(5) Uani 0.5 1 d G U P A 2
H46A H 1.2580 -0.0389 -0.0244 0.078 Uiso 0.5 1 calc R U P A 2
C47 C 1.2343(9) 0.0958(9) -0.0155(5) 0.062(6) Uani 0.5 1 d G . P A 2
H47A H 1.2437 0.1354 -0.0731 0.074 Uiso 0.5 1 calc R U P A 2
C48 C 1.2116(8) 0.1412(6) 0.0414(6) 0.055(5) Uani 0.5 1 d G . P A 2
H48A H 1.2058 0.2111 0.0218 0.066 Uiso 0.5 1 calc R U P A 2
C49 C 1.1909(12) 0.0861(15) 0.2234(11) 0.056(3) Uani 0.5 1 d D U P A 2
O15 O 1.1176(10) 0.0931(13) 0.2464(8) 0.054(3) Uani 0.5 1 d . U P A 2
O14 O 1.2197(10) 0.1987(12) 0.1727(9) 0.063(3) Uani 0.5 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O3 2.302(5) . ?
Gd1 O1 2.316(6) . ?
Gd1 O19 2.369(4) . ?
Gd1 O21 2.388(4) . ?
Gd1 O20 2.459(4) . ?
Gd1 O24 2.495(4) . ?
Gd1 O25 2.520(4) . ?
Gd1 O22 2.531(5) . ?
Gd1 O27 2.547(5) . ?
Gd1 N3 2.930(5) . ?
Gd1 N4 2.970(5) . ?
Gd1 Mn1 3.4164(9) . ?
Gd2 O6 2.354(4) . ?
Gd2 O11 2.356(4) 2_756 ?
Gd2 O5 2.362(4) . ?
Gd2 O4 2.372(5) . ?
Gd2 O2 2.390(6) . ?
Gd2 O20 2.391(4) . ?
Gd2 O9 2.512(4) . ?
Gd2 O7 2.557(4) . ?
Gd2 Mn1 3.5836(9) . ?
Gd2 Mn2 3.5853(9) . ?
Mn1 O16 1.876(4) . ?
Mn1 O19 1.889(4) . ?
Mn1 O20 1.891(4) . ?
Mn1 N1 2.027(5) . ?
Mn1 O7 2.197(4) . ?
Mn1 O15 2.402(14) . ?
Mn1 O15' 2.334(11) . ?
Mn1 Mn3 3.1421(12) . ?
Mn1 Mn2 3.1574(11) . ?
Mn2 O21 1.869(4) . ?
Mn2 O17 1.875(4) . ?
Mn2 O20 1.906(4) . ?
Mn2 N2 2.035(5) . ?
Mn2 O9 2.221(4) . ?
Mn2 O15' 2.328(10) . ?
Mn2 O15 2.389(16) . ?
Mn2 Mn3 3.1489(12) . ?
Mn3 O16 1.883(4) . ?
Mn3 O17 1.895(4) . ?
Mn3 O13 1.926(4) . ?
Mn3 O12 1.951(4) . ?
Mn3 O11 2.009(4) . ?
Mn3 O15' 1.948(9) . ?
Mn3 O15 2.365(13) . ?
Mn3 Mn4 2.9728(13) 2_756 ?
Mn3 Mn4 2.9769(14) . ?
Mn4 O17 1.878(4) 2_756 ?
Mn4 O16 1.883(4) . ?
Mn4 O11 2.053(4) 2_756 ?
Mn4 O11 2.082(4) . ?
Mn4 O10 2.092(4) . ?
Mn4 O8 2.111(5) . ?
Mn4 Mn3 2.9728(13) 2_756 ?
Mn4 Mn4 3.0164(17) 2_756 ?
N1 C50 1.348(8) . ?
N1 C54 1.355(8) . ?
N2 C56 1.348(8) . ?
N2 C60 1.348(8) . ?
N3 O23 1.235(7) . ?
N3 O22 1.261(7) . ?
N3 O24 1.270(8) . ?
N4 O26 1.218(7) . ?
N4 O27 1.271(8) . ?
N4 O25 1.280(8) . ?
O1 C7 1.265(11) . ?
O2 C7 1.232(11) . ?
O3 C14 1.231(9) . ?
O4 C14 1.253(9) . ?
O5 C21 1.256(7) . ?
O6 C42 1.250(7) 2_756 ?
O7 C28 1.275(7) . ?
O8 C28 1.255(7) . ?
O9 C35 1.276(7) 2_756 ?
O10 C35 1.257(7) . ?
O11 Mn4 2.053(4) 2_756 ?
O11 Gd2 2.356(4) 2_756 ?
O12 C42 1.285(7) . ?
O13 C21 1.270(8) 2_756 ?
O17 Mn4 1.878(4) 2_756 ?
O19 C55 1.405(7) . ?
O21 C61 1.407(7) . ?
C1 C2 1.386(14) . ?
C1 C6 1.392(13) . ?
C1 C7 1.486(12) . ?
C2 C3 1.392(13) . ?
C3 C4 1.372(14) . ?
C4 C5 1.349(14) . ?
C5 C6 1.440(13) . ?
C8 C13 1.362(11) . ?
C8 C9 1.372(12) . ?
C8 C14 1.495(10) . ?
C9 C10 1.380(14) . ?
C10 C11 1.381(19) . ?
C11 C12 1.350(19) . ?
C12 C13 1.394(15) . ?
C15 C16 1.383(9) . ?
C15 C20 1.387(9) . ?
C15 C21 1.489(9) . ?
C16 C17 1.383(11) . ?
C17 C18 1.370(12) . ?
C18 C19 1.374(11) . ?
C19 C20 1.378(10) . ?
C21 O13 1.270(8) 2_756 ?
C22 C23 1.378(10) . ?
C22 C27 1.388(11) . ?
C22 C28 1.488(9) . ?
C23 C24 1.384(14) . ?
C24 C25 1.339(17) . ?
C25 C26 1.389(17) . ?
C26 C27 1.383(11) . ?
C29 C34 1.391(9) . ?
C29 C30 1.401(9) . ?
C29 C35 1.486(8) . ?
C30 C31 1.368(9) . ?
C31 C32 1.389(12) . ?
C32 C33 1.375(13) . ?
C33 C34 1.400(11) . ?
C35 O9 1.276(7) 2_756 ?
C36 C37 1.383(9) . ?
C36 C41 1.394(9) . ?
C36 C42 1.485(8) . ?
C37 C38 1.398(11) . ?
C38 C39 1.344(14) . ?
C39 C40 1.396(14) . ?
C40 C41 1.385(10) . ?
C42 O6 1.250(7) 2_756 ?
C50 C51 1.400(9) . ?
C50 C55 1.488(9) . ?
C51 C52 1.372(10) . ?
C52 C53 1.370(9) . ?
C53 C54 1.382(9) . ?
C56 C57 1.398(9) . ?
C56 C61 1.491(8) . ?
C57 C58 1.361(10) . ?
C58 C59 1.397(10) . ?
C59 C60 1.372(9) . ?
C002 C001 1.31(3) . ?
C001 O15' 1.668(18) . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C43 C49 1.656(17) . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C49 O15 1.12(2) . ?
C49 O14 1.61(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Gd1 O1 81.3(2) . . ?
O3 Gd1 O19 79.48(19) . . ?
O1 Gd1 O19 147.21(18) . . ?
O3 Gd1 O21 139.9(2) . . ?
O1 Gd1 O21 75.66(19) . . ?
O19 Gd1 O21 103.24(15) . . ?
O3 Gd1 O20 82.29(18) . . ?
O1 Gd1 O20 86.61(17) . . ?
O19 Gd1 O20 64.71(12) . . ?
O21 Gd1 O20 64.18(13) . . ?
O3 Gd1 O24 140.64(19) . . ?
O1 Gd1 O24 91.22(19) . . ?
O19 Gd1 O24 120.20(15) . . ?
O21 Gd1 O24 72.82(14) . . ?
O20 Gd1 O24 136.10(14) . . ?
O3 Gd1 O25 78.2(2) . . ?
O1 Gd1 O25 123.44(19) . . ?
O19 Gd1 O25 77.94(14) . . ?
O21 Gd1 O25 141.82(15) . . ?
O20 Gd1 O25 140.39(14) . . ?
O24 Gd1 O25 74.00(15) . . ?
O3 Gd1 O22 140.1(2) . . ?
O1 Gd1 O22 136.97(19) . . ?
O19 Gd1 O22 70.31(14) . . ?
O21 Gd1 O22 74.04(14) . . ?
O20 Gd1 O22 106.43(14) . . ?
O24 Gd1 O22 50.86(15) . . ?
O25 Gd1 O22 70.57(15) . . ?
O3 Gd1 O27 73.26(19) . . ?
O1 Gd1 O27 73.23(19) . . ?
O19 Gd1 O27 125.00(15) . . ?
O21 Gd1 O27 128.20(15) . . ?
O20 Gd1 O27 150.18(15) . . ?
O24 Gd1 O27 67.60(16) . . ?
O25 Gd1 O27 50.48(16) . . ?
O22 Gd1 O27 103.29(16) . . ?
O3 Gd1 N3 149.1(2) . . ?
O1 Gd1 N3 114.44(19) . . ?
O19 Gd1 N3 95.31(15) . . ?
O21 Gd1 N3 71.05(14) . . ?
O20 Gd1 N3 123.27(14) . . ?
O24 Gd1 N3 25.50(15) . . ?
O25 Gd1 N3 70.86(15) . . ?
O22 Gd1 N3 25.37(15) . . ?
O27 Gd1 N3 85.63(16) . . ?
O3 Gd1 N4 73.9(2) . . ?
O1 Gd1 N4 98.3(2) . . ?
O19 Gd1 N4 101.58(16) . . ?
O21 Gd1 N4 141.22(15) . . ?
O20 Gd1 N4 154.58(14) . . ?
O24 Gd1 N4 69.03(15) . . ?
O25 Gd1 N4 25.30(17) . . ?
O22 Gd1 N4 87.03(16) . . ?
O27 Gd1 N4 25.18(17) . . ?
N3 Gd1 N4 77.42(16) . . ?
O3 Gd1 Mn1 80.39(14) . . ?
O1 Gd1 Mn1 118.22(15) . . ?
O19 Gd1 Mn1 32.07(9) . . ?
O21 Gd1 Mn1 82.23(10) . . ?
O20 Gd1 Mn1 32.68(9) . . ?
O24 Gd1 Mn1 135.16(12) . . ?
O25 Gd1 Mn1 109.40(11) . . ?
O22 Gd1 Mn1 87.00(10) . . ?
O27 Gd1 Mn1 149.40(12) . . ?
N3 Gd1 Mn1 111.09(12) . . ?
N4 Gd1 Mn1 131.12(12) . . ?
O6 Gd2 O11 77.53(14) . 2_756 ?
O6 Gd2 O5 76.15(15) . . ?
O11 Gd2 O5 75.88(15) 2_756 . ?
O6 Gd2 O4 113.47(17) . . ?
O11 Gd2 O4 141.60(16) 2_756 . ?
O5 Gd2 O4 71.90(18) . . ?
O6 Gd2 O2 75.29(18) . . ?
O11 Gd2 O2 145.21(18) 2_756 . ?
O5 Gd2 O2 117.35(19) . . ?
O4 Gd2 O2 70.59(19) . . ?
O6 Gd2 O20 138.29(14) . . ?
O11 Gd2 O20 88.02(13) 2_756 . ?
O5 Gd2 O20 137.93(14) . . ?
O4 Gd2 O20 102.17(16) . . ?
O2 Gd2 O20 98.06(17) . . ?
O6 Gd2 O9 73.35(14) . . ?
O11 Gd2 O9 80.15(13) 2_756 . ?
O5 Gd2 O9 144.50(14) . . ?
O4 Gd2 O9 137.83(16) . . ?
O2 Gd2 O9 71.57(17) . . ?
O20 Gd2 O9 65.66(12) . . ?
O6 Gd2 O7 146.73(14) . . ?
O11 Gd2 O7 80.71(13) 2_756 . ?
O5 Gd2 O7 74.31(14) . . ?
O4 Gd2 O7 70.99(15) . . ?
O2 Gd2 O7 132.76(17) . . ?
O20 Gd2 O7 64.76(12) . . ?
O9 Gd2 O7 127.04(12) . . ?
O6 Gd2 Mn1 150.83(10) . . ?
O11 Gd2 Mn1 76.11(10) 2_756 . ?
O5 Gd2 Mn1 108.91(11) . . ?
O4 Gd2 Mn1 95.04(13) . . ?
O2 Gd2 Mn1 122.61(15) . . ?
O20 Gd2 Mn1 29.03(9) . . ?
O9 Gd2 Mn1 89.96(9) . . ?
O7 Gd2 Mn1 37.43(9) . . ?
O6 Gd2 Mn2 108.94(11) . . ?
O11 Gd2 Mn2 76.06(10) 2_756 . ?
O5 Gd2 Mn2 149.51(11) . . ?
O4 Gd2 Mn2 127.63(14) . . ?
O2 Gd2 Mn2 92.66(15) . . ?
O20 Gd2 Mn2 29.40(9) . . ?
O9 Gd2 Mn2 37.81(9) . . ?
O7 Gd2 Mn2 89.62(9) . . ?
Mn1 Gd2 Mn2 52.263(19) . . ?
O6 Gd2 Gd1 138.81(11) . . ?
O11 Gd2 Gd1 122.50(10) 2_756 . ?
O5 Gd2 Gd1 139.85(11) . . ?
O4 Gd2 Gd1 74.55(14) . . ?
O2 Gd2 Gd1 69.71(15) . . ?
O20 Gd2 Gd1 34.49(9) . . ?
O9 Gd2 Gd1 75.49(8) . . ?
O7 Gd2 Gd1 74.41(9) . . ?
Mn1 Gd2 Gd1 52.985(14) . . ?
Mn2 Gd2 Gd1 53.243(14) . . ?
O16 Mn1 O19 171.10(18) . . ?
O16 Mn1 O20 100.54(16) . . ?
O19 Mn1 O20 86.30(16) . . ?
O16 Mn1 N1 91.88(18) . . ?
O19 Mn1 N1 81.44(18) . . ?
O20 Mn1 N1 167.54(18) . . ?
O16 Mn1 O7 86.54(16) . . ?
O19 Mn1 O7 100.29(17) . . ?
O20 Mn1 O7 80.58(16) . . ?
N1 Mn1 O7 99.38(18) . . ?
O16 Mn1 O15 81.3(3) . . ?
O19 Mn1 O15 94.4(3) . . ?
O20 Mn1 O15 80.5(4) . . ?
N1 Mn1 O15 102.5(4) . . ?
O7 Mn1 O15 155.2(4) . . ?
O16 Mn1 O15' 71.4(3) . . ?
O19 Mn1 O15' 104.5(3) . . ?
O20 Mn1 O15' 80.9(3) . . ?
N1 Mn1 O15' 104.3(3) . . ?
O7 Mn1 O15' 147.8(3) . . ?
O16 Mn1 Mn3 33.36(12) . . ?
O19 Mn1 Mn3 142.61(14) . . ?
O20 Mn1 Mn3 88.67(12) . . ?
N1 Mn1 Mn3 102.43(15) . . ?
O7 Mn1 Mn3 115.37(11) . . ?
O15 Mn1 Mn3 48.3(3) . . ?
O15' Mn1 Mn3 38.2(2) . . ?
O16 Mn1 Mn2 83.81(12) . . ?
O19 Mn1 Mn2 99.19(13) . . ?
O20 Mn1 Mn2 33.91(12) . . ?
N1 Mn1 Mn2 151.11(15) . . ?
O7 Mn1 Mn2 108.82(11) . . ?
O15 Mn1 Mn2 48.6(4) . . ?
O15' Mn1 Mn2 47.3(2) . . ?
Mn3 Mn1 Mn2 59.98(3) . . ?
O16 Mn1 Gd1 144.43(12) . . ?
O19 Mn1 Gd1 41.76(12) . . ?
O20 Mn1 Gd1 44.60(11) . . ?
N1 Mn1 Gd1 123.19(14) . . ?
O7 Mn1 Gd1 92.67(10) . . ?
O15 Mn1 Gd1 85.0(4) . . ?
O15' Mn1 Gd1 92.3(2) . . ?
Mn3 Mn1 Gd1 121.61(3) . . ?
Mn2 Mn1 Gd1 62.80(2) . . ?
O16 Mn1 Gd2 84.89(12) . . ?
O19 Mn1 Gd2 103.97(13) . . ?
O20 Mn1 Gd2 37.86(11) . . ?
N1 Mn1 Gd2 144.34(15) . . ?
O7 Mn1 Gd2 45.02(10) . . ?
O15 Mn1 Gd2 112.0(4) . . ?
O15' Mn1 Gd2 108.2(2) . . ?
Mn3 Mn1 Gd2 94.19(3) . . ?
Mn2 Mn1 Gd2 63.90(2) . . ?
Gd1 Mn1 Gd2 70.132(18) . . ?
O21 Mn2 O17 170.24(19) . . ?
O21 Mn2 O20 86.02(17) . . ?
O17 Mn2 O20 100.90(17) . . ?
O21 Mn2 N2 82.11(18) . . ?
O17 Mn2 N2 92.08(19) . . ?
O20 Mn2 N2 164.85(19) . . ?
O21 Mn2 O9 102.05(17) . . ?
O17 Mn2 O9 86.06(16) . . ?
O20 Mn2 O9 79.84(15) . . ?
N2 Mn2 O9 93.43(18) . . ?
O21 Mn2 O15' 103.4(3) . . ?
O17 Mn2 O15' 71.3(3) . . ?
O20 Mn2 O15' 80.7(3) . . ?
N2 Mn2 O15' 111.2(3) . . ?
O9 Mn2 O15' 146.6(3) . . ?
O21 Mn2 O15 93.2(4) . . ?
O17 Mn2 O15 81.3(3) . . ?
O20 Mn2 O15 80.6(4) . . ?
N2 Mn2 O15 109.4(4) . . ?
O9 Mn2 O15 154.2(4) . . ?
O21 Mn2 Mn3 141.41(14) . . ?
O17 Mn2 Mn3 33.57(12) . . ?
O20 Mn2 Mn3 88.20(11) . . ?
N2 Mn2 Mn3 106.95(15) . . ?
O9 Mn2 Mn3 114.39(10) . . ?
O15' Mn2 Mn3 38.1(2) . . ?
O15 Mn2 Mn3 48.2(3) . . ?
O21 Mn2 Mn1 98.30(13) . . ?
O17 Mn2 Mn1 84.20(12) . . ?
O20 Mn2 Mn1 33.60(11) . . ?
N2 Mn2 Mn1 158.30(16) . . ?
O9 Mn2 Mn1 107.58(10) . . ?
O15' Mn2 Mn1 47.4(3) . . ?
O15 Mn2 Mn1 49.0(4) . . ?
Mn3 Mn2 Mn1 59.77(3) . . ?
O21 Mn2 Gd1 41.75(12) . . ?
O17 Mn2 Gd1 144.44(12) . . ?
O20 Mn2 Gd1 44.30(11) . . ?
N2 Mn2 Gd1 123.45(14) . . ?
O9 Mn2 Gd1 92.72(10) . . ?
O15' Mn2 Gd1 92.0(2) . . ?
O15 Mn2 Gd1 84.9(3) . . ?
Mn3 Mn2 Gd1 120.91(3) . . ?
Mn1 Mn2 Gd1 62.29(2) . . ?
O21 Mn2 Gd2 104.23(14) . . ?
O17 Mn2 Gd2 85.37(13) . . ?
O20 Mn2 Gd2 38.00(11) . . ?
N2 Mn2 Gd2 137.31(15) . . ?
O9 Mn2 Gd2 43.88(10) . . ?
O15' Mn2 Gd2 108.2(3) . . ?
O15 Mn2 Gd2 112.3(4) . . ?
Mn3 Mn2 Gd2 94.04(3) . . ?
Mn1 Mn2 Gd2 63.84(2) . . ?
Gd1 Mn2 Gd2 69.940(18) . . ?
O16 Mn3 O17 94.11(17) . . ?
O16 Mn3 O13 173.22(19) . . ?
O17 Mn3 O13 88.74(18) . . ?
O16 Mn3 O12 88.65(18) . . ?
O17 Mn3 O12 174.74(19) . . ?
O13 Mn3 O12 88.04(19) . . ?
O16 Mn3 O11 82.05(17) . . ?
O17 Mn3 O11 81.33(17) . . ?
O13 Mn3 O11 104.49(18) . . ?
O12 Mn3 O11 103.51(17) . . ?
O16 Mn3 O15' 80.8(3) . . ?
O17 Mn3 O15' 80.3(3) . . ?
O13 Mn3 O15' 93.7(3) . . ?
O12 Mn3 O15' 95.8(3) . . ?
O11 Mn3 O15' 153.8(3) . . ?
O16 Mn3 O15 82.1(4) . . ?
O17 Mn3 O15 81.5(4) . . ?
O13 Mn3 O15 92.2(4) . . ?
O12 Mn3 O15 94.5(4) . . ?
O11 Mn3 O15 155.7(4) . . ?
O16 Mn3 Mn4 87.28(12) . 2_756 ?
O17 Mn3 Mn4 37.81(12) . 2_756 ?
O13 Mn3 Mn4 98.69(14) . 2_756 ?
O12 Mn3 Mn4 147.03(13) . 2_756 ?
O11 Mn3 Mn4 43.53(12) . 2_756 ?
O15' Mn3 Mn4 115.8(3) . 2_756 ?
O15 Mn3 Mn4 117.3(4) . 2_756 ?
O16 Mn3 Mn4 37.76(12) . . ?
O17 Mn3 Mn4 87.20(13) . . ?
O13 Mn3 Mn4 148.76(14) . . ?
O12 Mn3 Mn4 97.70(14) . . ?
O11 Mn3 Mn4 44.29(12) . . ?
O15' Mn3 Mn4 116.1(3) . . ?
O15 Mn3 Mn4 117.7(3) . . ?
Mn4 Mn3 Mn4 60.93(3) 2_756 . ?
O16 Mn3 Mn1 33.21(11) . . ?
O17 Mn3 Mn1 84.33(12) . . ?
O13 Mn3 Mn1 141.48(14) . . ?
O12 Mn3 Mn1 95.62(13) . . ?
O11 Mn3 Mn1 111.77(13) . . ?
O15' Mn3 Mn1 47.8(3) . . ?
O15 Mn3 Mn1 49.3(3) . . ?
Mn4 Mn3 Mn1 98.65(4) 2_756 . ?
Mn4 Mn3 Mn1 68.77(3) . . ?
O16 Mn3 Mn2 83.94(12) . . ?
O17 Mn3 Mn2 33.17(12) . . ?
O13 Mn3 Mn2 95.19(14) . . ?
O12 Mn3 Mn2 143.20(13) . . ?
O11 Mn3 Mn2 111.01(12) . . ?
O15' Mn3 Mn2 47.5(3) . . ?
O15 Mn3 Mn2 48.8(4) . . ?
Mn4 Mn3 Mn2 68.67(3) 2_756 . ?
Mn4 Mn3 Mn2 98.14(3) . . ?
Mn1 Mn3 Mn2 60.25(3) . . ?
O17 Mn4 O16 172.34(17) 2_756 . ?
O17 Mn4 O11 80.60(16) 2_756 2_756 ?
O16 Mn4 O11 94.10(16) . 2_756 ?
O17 Mn4 O11 93.93(16) 2_756 . ?
O16 Mn4 O11 80.14(16) . . ?
O11 Mn4 O11 86.31(17) 2_756 . ?
O17 Mn4 O10 94.22(17) 2_756 . ?
O16 Mn4 O10 91.28(17) . . ?
O11 Mn4 O10 174.30(17) 2_756 . ?
O11 Mn4 O10 96.47(17) . . ?
O17 Mn4 O8 91.95(17) 2_756 . ?
O16 Mn4 O8 94.17(17) . . ?
O11 Mn4 O8 96.69(17) 2_756 . ?
O11 Mn4 O8 173.77(17) . . ?
O10 Mn4 O8 81.03(17) . . ?
O17 Mn4 Mn3 38.22(12) 2_756 2_756 ?
O16 Mn4 Mn3 136.13(12) . 2_756 ?
O11 Mn4 Mn3 42.39(11) 2_756 2_756 ?
O11 Mn4 Mn3 89.72(12) . 2_756 ?
O10 Mn4 Mn3 132.42(12) . 2_756 ?
O8 Mn4 Mn3 96.19(12) . 2_756 ?
O17 Mn4 Mn3 136.05(13) 2_756 . ?
O16 Mn4 Mn3 37.77(12) . . ?
O11 Mn4 Mn3 90.17(12) 2_756 . ?
O11 Mn4 Mn3 42.37(11) . . ?
O10 Mn4 Mn3 95.24(13) . . ?
O8 Mn4 Mn3 131.92(12) . . ?
Mn3 Mn4 Mn3 119.07(3) 2_756 . ?
O17 Mn4 Mn4 86.34(12) 2_756 2_756 ?
O16 Mn4 Mn4 86.01(12) . 2_756 ?
O11 Mn4 Mn4 43.54(12) 2_756 2_756 ?
O11 Mn4 Mn4 42.78(11) . 2_756 ?
O10 Mn4 Mn4 139.02(13) . 2_756 ?
O8 Mn4 Mn4 139.95(13) . 2_756 ?
Mn3 Mn4 Mn4 59.60(3) 2_756 2_756 ?
Mn3 Mn4 Mn4 59.47(4) . 2_756 ?
C50 N1 C54 119.4(5) . . ?
C50 N1 Mn1 114.0(4) . . ?
C54 N1 Mn1 126.6(4) . . ?
C56 N2 C60 120.0(5) . . ?
C56 N2 Mn2 113.0(4) . . ?
C60 N2 Mn2 127.0(4) . . ?
O23 N3 O22 121.9(6) . . ?
O23 N3 O24 121.1(6) . . ?
O22 N3 O24 117.0(5) . . ?
O23 N3 Gd1 178.5(5) . . ?
O22 N3 Gd1 59.3(3) . . ?
O24 N3 Gd1 57.7(3) . . ?
O26 N4 O27 122.3(7) . . ?
O26 N4 O25 121.9(7) . . ?
O27 N4 O25 115.7(5) . . ?
O26 N4 Gd1 178.7(5) . . ?
O27 N4 Gd1 58.5(3) . . ?
O25 N4 Gd1 57.3(3) . . ?
C7 O1 Gd1 140.8(6) . . ?
C7 O2 Gd2 130.5(6) . . ?
C14 O3 Gd1 159.1(6) . . ?
C14 O4 Gd2 123.2(5) . . ?
C21 O5 Gd2 149.5(4) . . ?
C42 O6 Gd2 148.7(4) 2_756 . ?
C28 O7 Mn1 124.3(4) . . ?
C28 O7 Gd2 122.3(3) . . ?
Mn1 O7 Gd2 97.55(14) . . ?
C28 O8 Mn4 122.9(4) . . ?
C35 O9 Mn2 121.3(4) 2_756 . ?
C35 O9 Gd2 125.5(3) 2_756 . ?
Mn2 O9 Gd2 98.31(14) . . ?
C35 O10 Mn4 122.3(4) . . ?
Mn3 O11 Mn4 94.07(16) . 2_756 ?
Mn3 O11 Mn4 93.34(16) . . ?
Mn4 O11 Mn4 93.68(17) 2_756 . ?
Mn3 O11 Gd2 121.5(2) . 2_756 ?
Mn4 O11 Gd2 123.07(18) 2_756 2_756 ?
Mn4 O11 Gd2 123.18(18) . 2_756 ?
C42 O12 Mn3 128.0(4) . . ?
C21 O13 Mn3 126.7(4) 2_756 . ?
Mn1 O16 Mn4 133.9(2) . . ?
Mn1 O16 Mn3 113.4(2) . . ?
Mn4 O16 Mn3 104.47(18) . . ?
Mn2 O17 Mn4 134.1(2) . 2_756 ?
Mn2 O17 Mn3 113.3(2) . . ?
Mn4 O17 Mn3 103.98(18) 2_756 . ?
C55 O19 Mn1 118.7(4) . . ?
C55 O19 Gd1 135.0(3) . . ?
Mn1 O19 Gd1 106.17(17) . . ?
Mn1 O20 Mn2 112.5(2) . . ?
Mn1 O20 Gd2 113.11(17) . . ?
Mn2 O20 Gd2 112.59(16) . . ?
Mn1 O20 Gd1 102.72(15) . . ?
Mn2 O20 Gd1 102.92(15) . . ?
Gd2 O20 Gd1 112.11(15) . . ?
C61 O21 Mn2 118.8(3) . . ?
C61 O21 Gd1 133.5(3) . . ?
Mn2 O21 Gd1 106.84(17) . . ?
N3 O22 Gd1 95.3(4) . . ?
N3 O24 Gd1 96.8(3) . . ?
N4 O25 Gd1 97.4(4) . . ?
N4 O27 Gd1 96.3(4) . . ?
C2 C1 C6 117.1(9) . . ?
C2 C1 C7 120.3(9) . . ?
C6 C1 C7 122.7(9) . . ?
C1 C2 C3 122.9(10) . . ?
C4 C3 C2 118.5(10) . . ?
C5 C4 C3 121.2(9) . . ?
C4 C5 C6 120.0(10) . . ?
C1 C6 C5 119.7(10) . . ?
O2 C7 O1 127.4(8) . . ?
O2 C7 C1 118.1(9) . . ?
O1 C7 C1 114.5(8) . . ?
C13 C8 C9 119.3(8) . . ?
C13 C8 C14 120.4(7) . . ?
C9 C8 C14 120.1(7) . . ?
C8 C9 C10 120.6(10) . . ?
C9 C10 C11 119.0(12) . . ?
C12 C11 C10 121.0(11) . . ?
C11 C12 C13 119.2(11) . . ?
C8 C13 C12 120.7(10) . . ?
O3 C14 O4 123.5(7) . . ?
O3 C14 C8 119.7(7) . . ?
O4 C14 C8 116.8(6) . . ?
C16 C15 C20 120.2(6) . . ?
C16 C15 C21 120.0(6) . . ?
C20 C15 C21 119.8(6) . . ?
C15 C16 C17 118.7(7) . . ?
C18 C17 C16 121.4(7) . . ?
C17 C18 C19 119.7(7) . . ?
C18 C19 C20 120.1(7) . . ?
C19 C20 C15 120.0(7) . . ?
O5 C21 O13 124.8(6) . 2_756 ?
O5 C21 C15 118.8(5) . . ?
O13 C21 C15 116.3(5) 2_756 . ?
C23 C22 C27 119.8(7) . . ?
C23 C22 C28 121.5(7) . . ?
C27 C22 C28 118.7(6) . . ?
C22 C23 C24 120.0(10) . . ?
C25 C24 C23 120.7(10) . . ?
C24 C25 C26 119.9(9) . . ?
C27 C26 C25 120.6(11) . . ?
C26 C27 C22 118.8(9) . . ?
O8 C28 O7 122.5(6) . . ?
O8 C28 C22 119.4(5) . . ?
O7 C28 C22 118.0(5) . . ?
C34 C29 C30 119.3(6) . . ?
C34 C29 C35 120.7(6) . . ?
C30 C29 C35 119.9(5) . . ?
C31 C30 C29 120.9(6) . . ?
C30 C31 C32 119.3(7) . . ?
C33 C32 C31 121.3(7) . . ?
C32 C33 C34 119.4(7) . . ?
C29 C34 C33 119.8(7) . . ?
O10 C35 O9 123.0(5) . 2_756 ?
O10 C35 C29 119.5(5) . . ?
O9 C35 C29 117.4(5) 2_756 . ?
C37 C36 C41 119.5(6) . . ?
C37 C36 C42 119.0(6) . . ?
C41 C36 C42 121.5(6) . . ?
C36 C37 C38 119.6(8) . . ?
C39 C38 C37 121.0(8) . . ?
C38 C39 C40 120.3(8) . . ?
C41 C40 C39 119.7(8) . . ?
C40 C41 C36 120.0(8) . . ?
O6 C42 O12 124.7(5) 2_756 . ?
O6 C42 C36 119.3(5) 2_756 . ?
O12 C42 C36 116.0(5) . . ?
N1 C50 C51 121.0(6) . . ?
N1 C50 C55 114.9(5) . . ?
C51 C50 C55 124.1(6) . . ?
C52 C51 C50 118.8(6) . . ?
C53 C52 C51 120.3(6) . . ?
C52 C53 C54 119.1(6) . . ?
N1 C54 C53 121.4(6) . . ?
O19 C55 C50 110.7(5) . . ?
N2 C56 C57 120.3(6) . . ?
N2 C56 C61 115.2(5) . . ?
C57 C56 C61 124.5(5) . . ?
C58 C57 C56 119.9(6) . . ?
C57 C58 C59 119.1(7) . . ?
C60 C59 C58 119.1(6) . . ?
N2 C60 C59 121.5(6) . . ?
O21 C61 C56 110.8(5) . . ?
C002 C001 O15' 110.5(16) . . ?
C001 O15' Mn3 142.5(8) . . ?
C001 O15' Mn2 102.4(7) . . ?
Mn3 O15' Mn2 94.4(4) . . ?
C001 O15' Mn1 120.4(8) . . ?
Mn3 O15' Mn1 94.0(4) . . ?
Mn2 O15' Mn1 85.3(4) . . ?
C44 C43 C48 120.0 . . ?
C44 C43 C49 96.4(8) . . ?
C48 C43 C49 142.4(8) . . ?
C43 C44 C45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C45 C46 C47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C47 C48 C43 120.0 . . ?
O15 C49 O14 106.9(17) . . ?
O15 C49 C43 114.3(15) . . ?
O14 C49 C43 83.8(10) . . ?
C49 O15 Mn3 102.6(13) . . ?
C49 O15 Mn1 143.1(16) . . ?
Mn3 O15 Mn1 82.5(4) . . ?
C49 O15 Mn2 134.3(15) . . ?
Mn3 O15 Mn2 83.0(4) . . ?
Mn1 O15 Mn2 82.5(4) . . ?

_refine_diff_density_max         1.393
_refine_diff_density_min         -1.317
_refine_diff_density_rms         0.123



_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s
_audit_block_doi                 10.5517/cc143cxj
_database_code_depnum_ccdc_archive 'CCDC 1045937'
_audit_update_record             
;
2015-11-05 deposited with the CCDC.
2015-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C123 H103 Dy4 Mn8 N9 O52'
_chemical_formula_weight         3628.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Dy Dy -9.8046 9.8477 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.3363(5)
_cell_length_b                   14.5705(5)
_cell_length_c                   17.0212(6)
_cell_angle_alpha                66.132(3)
_cell_angle_beta                 88.435(3)
_cell_angle_gamma                84.285(3)
_cell_volume                     3235.0(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10615
_cell_measurement_theta_min      4.157
_cell_measurement_theta_max      73.029

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_F_000             1784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    19.045
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.50020
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_reflns_number            22038
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.098
_diffrn_reflns_theta_max         68.996
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12002
_reflns_number_gt                10116
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 201 55 ' '
2 0.065 0.173 0.330 14 1 ' '
3 0.935 0.827 0.670 14 1 ' '
_platon_squeeze_details          
;
The unit cell contains 1 hmpH molecules which
have been treated as a diffuse contribution to
the overall scattering without specific atom positions
by SQUEEZE/ PLATON.
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
diamond 3.0
;
_computing_publication_material  
;
olex2-1.2
;
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0568P)²+10.5080P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12002
_refine_ls_number_parameters     902
_refine_ls_number_restraints     194
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1198
_refine_ls_wR_factor_gt          0.1147
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.38198(2) 0.24088(2) 0.61993(2) 0.01802(9) Uani 1 1 d . . . . .
Dy2 Dy 0.30381(2) 0.13794(2) 0.86683(2) 0.02116(9) Uani 1 1 d . . . . .
Mn1 Mn 0.47262(5) 0.01766(6) 0.77257(5) 0.01413(16) Uani 1 1 d . . . . .
Mn2 Mn 0.47296(6) -0.09435(6) 0.99424(5) 0.01641(17) Uani 1 1 d . . . . .
Mn3 Mn 0.52711(5) 0.21571(6) 0.78465(5) 0.01424(16) Uani 1 1 d . . . . .
Mn4 Mn 0.63617(6) 0.00567(6) 0.89708(5) 0.01859(18) Uani 1 1 d . . . . .
O1 O 0.2474(3) 0.1648(4) 0.6648(4) 0.0530(14) Uani 1 1 d . . . . .
O2 O 0.1776(3) 0.1247(4) 0.7891(3) 0.0418(12) Uani 1 1 d . . . . .
O3 O 0.3056(4) 0.3555(4) 0.6641(3) 0.0461(8) Uani 1 1 d . U . . .
O4 O 0.2286(4) 0.2985(4) 0.7872(3) 0.0449(8) Uani 1 1 d . U . . .
O5 O 0.2589(3) 0.2024(3) 0.9694(2) 0.0253(9) Uani 1 1 d . . . . .
O6 O 0.2935(3) 0.1127(3) 1.1090(3) 0.0249(8) Uani 1 1 d . . . . .
O7 O 0.2125(3) 0.0170(3) 0.9617(3) 0.0308(9) Uani 1 1 d . . . . .
O8 O 0.2462(3) -0.0584(3) 1.1018(3) 0.0298(9) Uani 1 1 d . . . . .
O9 O 0.3366(3) -0.0185(3) 0.8326(2) 0.0228(8) Uani 1 1 d . . . . .
O10 O 0.3587(3) -0.1481(3) 0.9581(2) 0.0266(9) Uani 1 1 d . . . . .
O11 O 0.4077(3) 0.0430(3) 0.9788(2) 0.0219(8) Uani 1 1 d . . . . .
O12 O 0.4263(2) -0.1277(3) 1.1055(2) 0.0162(7) Uani 1 1 d . . . . .
O13 O 0.5321(3) -0.2401(3) 1.0183(2) 0.0257(9) Uani 1 1 d . . . . .
O14 O 0.5870(3) -0.2671(3) 1.1480(2) 0.0182(7) Uani 1 1 d . . . . .
O15 O 0.5246(2) -0.0453(3) 0.8842(2) 0.0185(7) Uani 1 1 d . . . . .
O18 O 0.5030(3) 0.3034(3) 0.6698(2) 0.0225(8) Uani 1 1 d . . . . .
O19 O 0.4285(2) 0.1450(3) 0.7710(2) 0.0161(7) Uani 1 1 d . . . . .
O20 O 0.4376(3) 0.0720(3) 0.6557(2) 0.0217(8) Uani 1 1 d . . . . .
O21 O 0.5218(3) 0.2320(3) 0.5313(2) 0.0274(9) Uani 1 1 d . . . . .
O22 O 0.5669(4) 0.3607(4) 0.4222(3) 0.0432(12) Uani 1 1 d . . . . .
O23 O 0.4422(3) 0.3768(3) 0.4936(2) 0.0271(9) Uani 1 1 d . . . . .
O24 O 0.3324(3) 0.2144(3) 0.4920(3) 0.0294(9) Uani 1 1 d . . . . .
O25 O 0.2198(4) 0.3029(4) 0.4017(3) 0.0465(13) Uani 1 1 d . . . . .
O26 O 0.2553(3) 0.3398(4) 0.5081(3) 0.0370(11) Uani 1 1 d . . . . .
N1 N 0.5067(3) -0.1074(3) 0.7488(3) 0.0197(9) Uani 1 1 d . . . . .
N2 N 0.6091(3) 0.3235(3) 0.7794(3) 0.0218(10) Uani 1 1 d . . . . .
N3 N 0.5121(4) 0.3239(4) 0.4810(3) 0.0288(11) Uani 1 1 d . . . . .
N4 N 0.2675(4) 0.2862(4) 0.4653(3) 0.0309(12) Uani 1 1 d . . . . .
C1 C 0.0968(5) 0.1086(6) 0.6772(4) 0.0374(15) Uani 1 1 d . . . . .
C2 C 0.0226(6) 0.0732(8) 0.7307(6) 0.063(2) Uani 1 1 d . . . . .
H2A H 0.0223 0.0712 0.7860 0.076 Uiso 1 1 calc R U . . .
C3 C -0.0513(7) 0.0407(11) 0.7013(8) 0.092(4) Uani 1 1 d . . . . .
H3A H -0.1008 0.0144 0.7373 0.111 Uiso 1 1 calc R U . . .
C4 C -0.0504(7) 0.0482(10) 0.6167(9) 0.088(4) Uani 1 1 d . . . . .
H4A H -0.0997 0.0261 0.5968 0.106 Uiso 1 1 calc R U . . .
C5 C 0.0213(7) 0.0873(8) 0.5628(7) 0.070(3) Uani 1 1 d . . . . .
H5A H 0.0203 0.0936 0.5062 0.084 Uiso 1 1 calc R U . . .
C6 C 0.0950(6) 0.1170(6) 0.5941(5) 0.052(2) Uani 1 1 d . . . . .
H6A H 0.1444 0.1434 0.5581 0.063 Uiso 1 1 calc R U . . .
C7 C 0.1799(5) 0.1360(5) 0.7128(4) 0.0343(15) Uani 1 1 d . . . . .
C8 C 0.1844(6) 0.4621(6) 0.6871(6) 0.0540(7) Uani 1 1 d . U . . .
C9 C 0.1051(6) 0.4727(7) 0.7309(6) 0.0581(8) Uani 1 1 d . U . . .
H9A H 0.0920 0.4193 0.7817 0.070 Uiso 1 1 calc R U . . .
C10 C 0.0440(6) 0.5597(7) 0.7027(6) 0.0619(9) Uani 1 1 d . U . . .
H10A H -0.0137 0.5607 0.7288 0.074 Uiso 1 1 calc R U . . .
C11 C 0.0695(6) 0.6452(7) 0.6354(6) 0.0634(9) Uani 1 1 d . U . . .
H11A H 0.0299 0.7047 0.6168 0.076 Uiso 1 1 calc R U . . .
C12 C 0.1527(6) 0.6413(7) 0.5967(6) 0.0621(9) Uani 1 1 d . U . . .
H12A H 0.1722 0.7001 0.5547 0.075 Uiso 1 1 calc R U . . .
C13 C 0.2111(6) 0.5485(7) 0.6191(6) 0.0588(8) Uani 1 1 d . U . . .
H13A H 0.2657 0.5457 0.5891 0.071 Uiso 1 1 calc R U . . .
C14 C 0.2432(6) 0.3654(6) 0.7149(5) 0.0472(7) Uani 1 1 d . U . . .
C15 C 0.1179(4) -0.1079(5) 1.0514(4) 0.0254(12) Uani 1 1 d . . . . .
C16 C 0.1044(5) -0.1810(6) 1.1316(5) 0.0467(19) Uani 1 1 d . . . . .
H16A H 0.1449 -0.1916 1.1768 0.056 Uiso 1 1 calc R U . . .
C17 C 0.0304(6) -0.2385(8) 1.1443(5) 0.065(3) Uani 1 1 d . . . . .
H17A H 0.0218 -0.2890 1.1982 0.078 Uiso 1 1 calc R U . . .
C18 C -0.0314(5) -0.2218(6) 1.0776(5) 0.0472(18) Uani 1 1 d . . . . .
H18A H -0.0825 -0.2594 1.0872 0.057 Uiso 1 1 calc R U . . .
C19 C -0.0166(4) -0.1497(6) 0.9976(5) 0.0387(16) Uani 1 1 d . . . . .
H19A H -0.0571 -0.1395 0.9525 0.046 Uiso 1 1 calc R U . . .
C20 C 0.0581(4) -0.0916(5) 0.9831(4) 0.0337(14) Uani 1 1 d . . . . .
H20A H 0.0681 -0.0427 0.9287 0.040 Uiso 1 1 calc R U . . .
C21 C 0.1973(4) -0.0445(4) 1.0358(4) 0.0235(12) Uani 1 1 d . . . . .
C22 C 0.2091(4) 0.2725(4) 1.0677(4) 0.0235(12) Uani 1 1 d . . . . .
C23 C 0.1958(4) 0.2603(5) 1.1526(4) 0.0339(14) Uani 1 1 d . . . . .
H23A H 0.2170 0.1999 1.1973 0.041 Uiso 1 1 calc R U . . .
C24 C 0.1508(5) 0.3386(7) 1.1705(6) 0.050(2) Uani 1 1 d . . . . .
H24A H 0.1423 0.3310 1.2271 0.060 Uiso 1 1 calc R U . . .
C25 C 0.1190(6) 0.4274(7) 1.1038(7) 0.057(2) Uani 1 1 d . . . . .
H25A H 0.0880 0.4792 1.1160 0.069 Uiso 1 1 calc R U . . .
C26 C 0.1318(6) 0.4413(6) 1.0201(6) 0.056(2) Uani 1 1 d . . . . .
H26A H 0.1106 0.5023 0.9760 0.067 Uiso 1 1 calc R U . . .
C27 C 0.1769(5) 0.3635(5) 1.0013(5) 0.0344(14) Uani 1 1 d . . . . .
H27A H 0.1855 0.3723 0.9444 0.041 Uiso 1 1 calc R U . . .
C28 C 0.2570(4) 0.1906(4) 1.0457(4) 0.0228(12) Uani 1 1 d . . . . .
C29 C 0.2455(4) -0.1551(4) 0.8620(4) 0.0261(12) Uani 1 1 d . . . . .
C30 C 0.2026(5) -0.2330(5) 0.9248(6) 0.0465(19) Uani 1 1 d . . . . .
H30A H 0.2213 -0.2567 0.9821 0.056 Uiso 1 1 calc R U . . .
C31 C 0.1308(7) -0.2751(7) 0.9008(8) 0.074(3) Uani 1 1 d . U . . .
H31A H 0.0991 -0.3249 0.9424 0.089 Uiso 1 1 calc R U . . .
C32 C 0.1077(7) -0.2429(9) 0.8164(9) 0.081(3) Uani 1 1 d . U . . .
H32A H 0.0620 -0.2736 0.8007 0.097 Uiso 1 1 calc R U . . .
C33 C 0.1501(7) -0.1655(8) 0.7527(8) 0.082(3) Uani 1 1 d . U . . .
H33A H 0.1319 -0.1436 0.6955 0.099 Uiso 1 1 calc R U . . .
C34 C 0.2199(5) -0.1216(6) 0.7757(5) 0.0491(19) Uani 1 1 d . . . . .
H34A H 0.2495 -0.0701 0.7338 0.059 Uiso 1 1 calc R U . . .
C35 C 0.3186(4) -0.1057(4) 0.8858(3) 0.0206(11) Uani 1 1 d . . . . .
C36 C 0.5932(4) -0.4064(4) 1.1084(4) 0.0227(12) Uani 1 1 d . . . . .
C37 C 0.6195(5) -0.4729(5) 1.1916(4) 0.0326(14) Uani 1 1 d . . . . .
H37A H 0.6203 -0.4490 1.2346 0.039 Uiso 1 1 calc R U . . .
C38 C 0.6443(5) -0.5733(5) 1.2112(5) 0.0425(17) Uani 1 1 d . . . . .
H38A H 0.6610 -0.6176 1.2671 0.051 Uiso 1 1 calc R U . . .
C39 C 0.6440(5) -0.6073(6) 1.1459(6) 0.053(2) Uani 1 1 d . . . . .
H39A H 0.6621 -0.6748 1.1582 0.063 Uiso 1 1 calc R U . . .
C40 C 0.6176(6) -0.5431(6) 1.0636(6) 0.050(2) Uani 1 1 d . . . . .
H40A H 0.6169 -0.5674 1.0209 0.060 Uiso 1 1 calc R U . . .
C41 C 0.5917(5) -0.4410(5) 1.0439(4) 0.0367(16) Uani 1 1 d . . . . .
H41A H 0.5738 -0.3970 0.9881 0.044 Uiso 1 1 calc R U . . .
C42 C 0.5689(4) -0.2981(4) 1.0895(3) 0.0196(11) Uani 1 1 d . . . . .
C43 C 0.4895(5) -0.0935(4) 0.6675(4) 0.0282(13) Uani 1 1 d . . . . .
C44 C 0.5043(5) -0.1723(5) 0.6415(4) 0.0354(16) Uani 1 1 d . . . . .
H44A H 0.4894 -0.1629 0.5857 0.042 Uiso 1 1 calc R U . . .
C45 C 0.5416(5) -0.2653(5) 0.7001(4) 0.0337(15) Uani 1 1 d . U . . .
H45A H 0.5537 -0.3189 0.6837 0.040 Uiso 1 1 calc R U . . .
C46 C 0.5611(5) -0.2784(5) 0.7839(4) 0.0313(14) Uani 1 1 d . . . . .
H46A H 0.5863 -0.3405 0.8240 0.038 Uiso 1 1 calc R U . . .
C47 C 0.5426(4) -0.1991(4) 0.8060(3) 0.0230(12) Uani 1 1 d . . . . .
H47A H 0.5549 -0.2079 0.8621 0.028 Uiso 1 1 calc R U . . .
C48 C 0.4553(5) 0.0122(4) 0.6089(4) 0.0336(15) Uani 1 1 d . . . . .
H48A H 0.5021 0.0404 0.5658 0.040 Uiso 1 1 calc R U . . .
H48B H 0.3983 0.0120 0.5797 0.040 Uiso 1 1 calc R U . . .
C56 C 0.6070(4) 0.4013(4) 0.7017(4) 0.0270(13) Uani 1 1 d . . . . .
C57 C 0.6605(5) 0.4819(5) 0.6862(4) 0.0397(17) Uani 1 1 d . . . . .
H57A H 0.6610 0.5340 0.6319 0.048 Uiso 1 1 calc R U . . .
C58 C 0.7127(6) 0.4831(6) 0.7530(5) 0.050(2) Uani 1 1 d . . . . .
H58A H 0.7471 0.5372 0.7445 0.060 Uiso 1 1 calc R U . . .
C59 C 0.7134(6) 0.4033(6) 0.8323(4) 0.047(2) Uani 1 1 d . . . . .
H59A H 0.7487 0.4030 0.8775 0.057 Uiso 1 1 calc R U . . .
C60 C 0.6618(5) 0.3246(5) 0.8441(4) 0.0328(15) Uani 1 1 d . . . . .
H60A H 0.6629 0.2708 0.8976 0.039 Uiso 1 1 calc R U . . .
C61 C 0.5451(5) 0.3944(4) 0.6359(4) 0.0274(13) Uani 1 1 d . . . . .
H61A H 0.4969 0.4508 0.6176 0.033 Uiso 1 1 calc R U . . .
H61B H 0.5816 0.3980 0.5861 0.033 Uiso 1 1 calc R U . . .
C49 C 0.6987(7) 0.0859(8) 0.6284(7) 0.0177(17) Uani 0.5 1 d . U P A 1
C50 C 0.7038(8) -0.0165(9) 0.6567(8) 0.025(2) Uani 0.5 1 d . U P A 1
H50A H 0.6878 -0.0538 0.7132 0.030 Uiso 0.5 1 calc R U P A 1
C51 C 0.7319(9) -0.0685(10) 0.6053(9) 0.033(2) Uani 0.5 1 d . U P A 1
H51A H 0.7435 -0.1383 0.6270 0.040 Uiso 0.5 1 calc R U P A 1
C52 C 0.7407(9) -0.0076(11) 0.5204(9) 0.037(2) Uani 0.5 1 d . U P A 1
H52A H 0.7527 -0.0395 0.4832 0.045 Uiso 0.5 1 calc R U P A 1
C53 C 0.7335(9) 0.0990(11) 0.4833(8) 0.035(2) Uani 0.5 1 d . U P A 1
H53A H 0.7403 0.1361 0.4247 0.042 Uiso 0.5 1 calc R U P A 1
C54 C 0.7150(8) 0.1456(10) 0.5426(7) 0.028(2) Uani 0.5 1 d . U P A 1
H54A H 0.7140 0.2152 0.5238 0.033 Uiso 0.5 1 calc R U P A 1
C55 C 0.6712(10) 0.1375(11) 0.6864(9) 0.0258(15) Uani 0.5 1 d . U P A 1
O17 O 0.7022(7) 0.2195(7) 0.6763(6) 0.0275(15) Uani 0.5 1 d . U P A 1
O001 O 0.6162(10) 0.0964(10) 0.7477(6) 0.025(3) Uani 0.5 1 d . . P A 1
C002 C 0.7226(14) 0.1754(15) 0.6689(11) 0.053(5) Uani 0.5 1 d . . P A 2
H00A H 0.7720 0.1709 0.6310 0.080 Uiso 0.5 1 calc R U P A 2
H00B H 0.6706 0.2197 0.6357 0.080 Uiso 0.5 1 calc R U P A 2
H00C H 0.7449 0.2013 0.7078 0.080 Uiso 0.5 1 calc R U P A 2
C001 C 0.6922(12) 0.0749(15) 0.7179(11) 0.052(4) Uani 0.5 1 d . U P A 2
H00D H 0.6709 0.0485 0.6782 0.063 Uiso 0.5 1 calc R U P A 2
H00E H 0.7452 0.0301 0.7503 0.063 Uiso 0.5 1 calc R U P A 2
O16 O 0.6199(11) 0.0762(12) 0.7745(8) 0.0259(16) Uani 0.5 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O3 2.272(5) . ?
Dy1 O1 2.280(5) . ?
Dy1 O20 2.342(4) . ?
Dy1 O18 2.363(4) . ?
Dy1 O19 2.451(3) . ?
Dy1 O23 2.467(4) . ?
Dy1 O24 2.493(4) . ?
Dy1 O21 2.500(4) . ?
Dy1 O26 2.539(4) . ?
Dy1 N3 2.903(5) . ?
Dy1 N4 2.945(5) . ?
Dy1 Mn1 3.3943(8) . ?
Dy2 O11 2.318(4) . ?
Dy2 O7 2.338(4) . ?
Dy2 O2 2.339(4) . ?
Dy2 O4 2.342(5) . ?
Dy2 O5 2.343(4) . ?
Dy2 O19 2.368(3) . ?
Dy2 O14 2.498(4) 2_657 ?
Dy2 O9 2.570(4) . ?
Dy2 Mn3 3.5615(8) . ?
Dy2 Mn1 3.5667(8) . ?
Mn1 O20 1.881(4) . ?
Mn1 O15 1.881(4) . ?
Mn1 O19 1.890(4) . ?
Mn1 N1 2.032(5) . ?
Mn1 O9 2.188(4) . ?
Mn1 O16 2.360(16) . ?
Mn1 O001 2.400(14) . ?
Mn1 Mn4 3.1480(11) . ?
Mn1 Mn3 3.1492(11) . ?
Mn2 O15 1.873(4) . ?
Mn2 O12 1.876(4) . ?
Mn2 O11 2.041(4) . ?
Mn2 O11 2.067(4) 2_657 ?
Mn2 O13 2.086(4) . ?
Mn2 O10 2.093(4) . ?
Mn2 Mn4 2.9750(12) . ?
Mn2 Mn4 2.9855(12) 2_657 ?
Mn2 Mn2 3.0113(16) 2_657 ?
Mn3 O18 1.871(4) . ?
Mn3 O12 1.883(3) 2_657 ?
Mn3 O19 1.901(4) . ?
Mn3 N2 2.026(5) . ?
Mn3 O14 2.213(4) 2_657 ?
Mn3 O001 2.333(15) . ?
Mn3 O16 2.381(16) . ?
Mn3 Mn4 3.1534(11) . ?
Mn4 O15 1.883(4) . ?
Mn4 O12 1.895(4) 2_657 ?
Mn4 O8 1.925(4) 2_657 ?
Mn4 O16 1.926(13) . ?
Mn4 O6 1.948(4) 2_657 ?
Mn4 O11 2.041(4) 2_657 ?
Mn4 O001 2.353(9) . ?
Mn4 Mn2 2.9855(12) 2_657 ?
O1 C7 1.240(8) . ?
O2 C7 1.241(8) . ?
O3 C14 1.265(9) . ?
O4 C14 1.251(9) . ?
O5 C28 1.239(7) . ?
O6 C28 1.283(7) . ?
O6 Mn4 1.948(4) 2_657 ?
O7 C21 1.245(7) . ?
O8 C21 1.276(7) . ?
O8 Mn4 1.925(4) 2_657 ?
O9 C35 1.273(6) . ?
O10 C35 1.256(7) . ?
O11 Mn4 2.041(4) 2_657 ?
O11 Mn2 2.067(4) 2_657 ?
O12 Mn3 1.883(3) 2_657 ?
O12 Mn4 1.894(4) 2_657 ?
O13 C42 1.255(7) . ?
O14 C42 1.291(6) . ?
O14 Mn3 2.213(4) 2_657 ?
O14 Dy2 2.498(4) 2_657 ?
O18 C61 1.406(6) . ?
O20 C48 1.401(7) . ?
O21 N3 1.259(6) . ?
O22 N3 1.231(7) . ?
O23 N3 1.269(7) . ?
O24 N4 1.270(7) . ?
O25 N4 1.221(6) . ?
O26 N4 1.265(7) . ?
N1 C43 1.342(7) . ?
N1 C47 1.355(7) . ?
N2 C56 1.347(7) . ?
N2 C60 1.359(7) . ?
C1 C6 1.371(10) . ?
C1 C2 1.379(11) . ?
C1 C7 1.508(9) . ?
C2 C3 1.385(12) . ?
C3 C4 1.400(16) . ?
C4 C5 1.365(16) . ?
C5 C6 1.377(12) . ?
C8 C9 1.374(12) . ?
C8 C13 1.402(12) . ?
C8 C14 1.471(11) . ?
C9 C10 1.383(12) . ?
C10 C11 1.383(12) . ?
C11 C12 1.353(12) . ?
C12 C13 1.431(12) . ?
C15 C16 1.373(9) . ?
C15 C20 1.390(9) . ?
C15 C21 1.488(8) . ?
C16 C17 1.375(10) . ?
C17 C18 1.386(11) . ?
C18 C19 1.369(11) . ?
C19 C20 1.386(9) . ?
C22 C23 1.392(9) . ?
C22 C27 1.394(9) . ?
C22 C28 1.491(8) . ?
C23 C24 1.391(10) . ?
C24 C25 1.375(13) . ?
C25 C26 1.365(13) . ?
C26 C27 1.394(10) . ?
C29 C30 1.390(9) . ?
C29 C34 1.395(10) . ?
C29 C35 1.479(8) . ?
C30 C31 1.399(12) . ?
C31 C32 1.358(16) . ?
C32 C33 1.388(16) . ?
C33 C34 1.384(11) . ?
C36 C41 1.384(8) . ?
C36 C37 1.389(9) . ?
C36 C42 1.483(8) . ?
C37 C38 1.373(9) . ?
C38 C39 1.388(12) . ?
C39 C40 1.371(13) . ?
C40 C41 1.399(10) . ?
C43 C44 1.386(8) . ?
C43 C48 1.497(8) . ?
C44 C45 1.381(9) . ?
C45 C46 1.393(9) . ?
C46 C47 1.353(8) . ?
C56 C57 1.399(8) . ?
C56 C61 1.488(8) . ?
C57 C58 1.385(9) . ?
C58 C59 1.379(9) . ?
C59 C60 1.370(9) . ?
C49 C50 1.365(16) . ?
C49 C54 1.392(15) . ?
C49 C55 1.490(16) . ?
C50 C51 1.398(16) . ?
C51 C52 1.37(2) . ?
C52 C53 1.41(2) . ?
C53 C54 1.433(17) . ?
C55 O17 1.261(18) . ?
C55 O001 1.27(2) . ?
C002 C001 1.46(2) . ?
C001 O16 1.40(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Dy1 O1 81.6(2) . . ?
O3 Dy1 O20 147.03(16) . . ?
O1 Dy1 O20 79.32(18) . . ?
O3 Dy1 O18 75.86(16) . . ?
O1 Dy1 O18 140.95(17) . . ?
O20 Dy1 O18 103.24(13) . . ?
O3 Dy1 O19 86.05(15) . . ?
O1 Dy1 O19 82.66(16) . . ?
O20 Dy1 O19 65.05(12) . . ?
O18 Dy1 O19 64.49(12) . . ?
O3 Dy1 O23 90.99(17) . . ?
O1 Dy1 O23 139.46(17) . . ?
O20 Dy1 O23 120.71(13) . . ?
O18 Dy1 O23 73.02(13) . . ?
O19 Dy1 O23 136.83(12) . . ?
O3 Dy1 O24 123.40(16) . . ?
O1 Dy1 O24 77.36(18) . . ?
O20 Dy1 O24 78.00(13) . . ?
O18 Dy1 O24 141.65(14) . . ?
O19 Dy1 O24 140.61(13) . . ?
O23 Dy1 O24 73.81(13) . . ?
O3 Dy1 O21 137.23(17) . . ?
O1 Dy1 O21 139.22(18) . . ?
O20 Dy1 O21 70.37(13) . . ?
O18 Dy1 O21 74.16(13) . . ?
O19 Dy1 O21 107.25(12) . . ?
O23 Dy1 O21 51.31(14) . . ?
O24 Dy1 O21 70.28(14) . . ?
O3 Dy1 O26 73.08(17) . . ?
O1 Dy1 O26 72.53(18) . . ?
O20 Dy1 O26 125.07(14) . . ?
O18 Dy1 O26 128.18(14) . . ?
O19 Dy1 O26 149.40(14) . . ?
O23 Dy1 O26 67.20(14) . . ?
O24 Dy1 O26 50.58(15) . . ?
O21 Dy1 O26 103.24(14) . . ?
O3 Dy1 N3 114.58(18) . . ?
O1 Dy1 N3 147.62(17) . . ?
O20 Dy1 N3 95.54(14) . . ?
O18 Dy1 N3 71.43(13) . . ?
O19 Dy1 N3 124.39(13) . . ?
O23 Dy1 N3 25.74(14) . . ?
O24 Dy1 N3 70.32(14) . . ?
O21 Dy1 N3 25.58(14) . . ?
O26 Dy1 N3 85.23(15) . . ?
O3 Dy1 N4 98.22(17) . . ?
O1 Dy1 N4 72.97(17) . . ?
O20 Dy1 N4 101.57(14) . . ?
O18 Dy1 N4 141.19(13) . . ?
O19 Dy1 N4 154.27(13) . . ?
O23 Dy1 N4 68.72(14) . . ?
O24 Dy1 N4 25.29(15) . . ?
O21 Dy1 N4 86.82(14) . . ?
O26 Dy1 N4 25.30(15) . . ?
N3 Dy1 N4 76.90(14) . . ?
O3 Dy1 Mn1 117.96(13) . . ?
O1 Dy1 Mn1 80.44(14) . . ?
O20 Dy1 Mn1 32.10(8) . . ?
O18 Dy1 Mn1 82.50(9) . . ?
O19 Dy1 Mn1 32.98(8) . . ?
O23 Dy1 Mn1 136.09(10) . . ?
O24 Dy1 Mn1 109.43(10) . . ?
O21 Dy1 Mn1 87.46(9) . . ?
O26 Dy1 Mn1 149.10(11) . . ?
N3 Dy1 Mn1 111.85(11) . . ?
N4 Dy1 Mn1 130.98(11) . . ?
O11 Dy2 O7 77.00(14) . . ?
O11 Dy2 O2 142.22(16) . . ?
O7 Dy2 O2 71.90(17) . . ?
O11 Dy2 O4 145.56(16) . . ?
O7 Dy2 O4 117.38(17) . . ?
O2 Dy2 O4 70.24(17) . . ?
O11 Dy2 O5 78.52(14) . . ?
O7 Dy2 O5 76.53(15) . . ?
O2 Dy2 O5 113.50(16) . . ?
O4 Dy2 O5 75.37(16) . . ?
O11 Dy2 O19 87.91(12) . . ?
O7 Dy2 O19 138.01(14) . . ?
O2 Dy2 O19 101.05(15) . . ?
O4 Dy2 O19 97.15(15) . . ?
O5 Dy2 O19 138.78(13) . . ?
O11 Dy2 O14 80.31(13) . 2_657 ?
O7 Dy2 O14 145.38(13) . 2_657 ?
O2 Dy2 O14 136.87(15) . 2_657 ?
O4 Dy2 O14 71.07(15) . 2_657 ?
O5 Dy2 O14 73.55(13) . 2_657 ?
O19 Dy2 O14 65.83(12) . 2_657 ?
O11 Dy2 O9 81.23(12) . . ?
O7 Dy2 O9 74.13(13) . . ?
O2 Dy2 O9 70.15(15) . . ?
O4 Dy2 O9 131.64(15) . . ?
O5 Dy2 O9 147.35(13) . . ?
O19 Dy2 O9 64.87(12) . . ?
O14 Dy2 O9 127.58(11) 2_657 . ?
O11 Dy2 Mn3 75.78(10) . . ?
O7 Dy2 Mn3 150.20(11) . . ?
O2 Dy2 Mn3 126.63(13) . . ?
O4 Dy2 Mn3 92.10(13) . . ?
O5 Dy2 Mn3 109.36(10) . . ?
O19 Dy2 Mn3 29.52(8) . . ?
O14 Dy2 Mn3 37.98(8) 2_657 . ?
O9 Dy2 Mn3 89.90(8) . . ?
O11 Dy2 Mn1 76.11(10) . . ?
O7 Dy2 Mn1 108.92(11) . . ?
O2 Dy2 Mn1 94.07(12) . . ?
O4 Dy2 Mn1 121.66(13) . . ?
O5 Dy2 Mn1 151.89(10) . . ?
O19 Dy2 Mn1 29.12(9) . . ?
O14 Dy2 Mn1 90.33(8) 2_657 . ?
O9 Dy2 Mn1 37.52(8) . . ?
Mn3 Dy2 Mn1 52.437(18) . . ?
O20 Mn1 O15 171.14(17) . . ?
O20 Mn1 O19 86.30(15) . . ?
O15 Mn1 O19 100.13(15) . . ?
O20 Mn1 N1 81.55(17) . . ?
O15 Mn1 N1 92.18(17) . . ?
O19 Mn1 N1 167.66(16) . . ?
O20 Mn1 O9 100.59(16) . . ?
O15 Mn1 O9 86.54(15) . . ?
O19 Mn1 O9 80.87(15) . . ?
N1 Mn1 O9 99.19(17) . . ?
O20 Mn1 O16 104.6(3) . . ?
O15 Mn1 O16 70.6(3) . . ?
O19 Mn1 O16 82.3(4) . . ?
N1 Mn1 O16 102.8(4) . . ?
O9 Mn1 O16 148.6(4) . . ?
O20 Mn1 O001 94.4(3) . . ?
O15 Mn1 O001 80.9(2) . . ?
O19 Mn1 O001 79.5(4) . . ?
N1 Mn1 O001 103.5(4) . . ?
O9 Mn1 O001 154.4(4) . . ?
O20 Mn1 Mn4 142.14(13) . . ?
O15 Mn1 Mn4 33.28(11) . . ?
O19 Mn1 Mn4 88.69(11) . . ?
N1 Mn1 Mn4 102.24(13) . . ?
O9 Mn1 Mn4 115.60(10) . . ?
O16 Mn1 Mn4 37.6(3) . . ?
O001 Mn1 Mn4 47.9(2) . . ?
O20 Mn1 Mn3 98.75(11) . . ?
O15 Mn1 Mn3 83.65(11) . . ?
O19 Mn1 Mn3 33.93(11) . . ?
N1 Mn1 Mn3 150.85(13) . . ?
O9 Mn1 Mn3 109.30(11) . . ?
O16 Mn1 Mn3 48.7(4) . . ?
O001 Mn1 Mn3 47.4(4) . . ?
Mn4 Mn1 Mn3 60.10(2) . . ?
O20 Mn1 Dy1 41.43(11) . . ?
O15 Mn1 Dy1 144.29(12) . . ?
O19 Mn1 Dy1 44.93(10) . . ?
N1 Mn1 Dy1 122.98(13) . . ?
O9 Mn1 Dy1 93.08(10) . . ?
O16 Mn1 Dy1 93.5(3) . . ?
O001 Mn1 Dy1 84.5(3) . . ?
Mn4 Mn1 Dy1 121.66(3) . . ?
Mn3 Mn1 Dy1 62.78(2) . . ?
O20 Mn1 Dy2 104.29(12) . . ?
O15 Mn1 Dy2 84.44(11) . . ?
O19 Mn1 Dy2 37.58(11) . . ?
N1 Mn1 Dy2 144.79(13) . . ?
O9 Mn1 Dy2 45.68(11) . . ?
O16 Mn1 Dy2 109.0(4) . . ?
O001 Mn1 Dy2 110.5(4) . . ?
Mn4 Mn1 Dy2 93.97(2) . . ?
Mn3 Mn1 Dy2 63.70(2) . . ?
Dy1 Mn1 Dy2 70.456(17) . . ?
O15 Mn2 O12 172.23(16) . . ?
O15 Mn2 O11 93.58(16) . . ?
O12 Mn2 O11 80.86(15) . . ?
O15 Mn2 O11 81.01(15) . 2_657 ?
O12 Mn2 O11 93.10(15) . 2_657 ?
O11 Mn2 O11 85.72(16) . 2_657 ?
O15 Mn2 O13 90.91(16) . . ?
O12 Mn2 O13 94.82(15) . . ?
O11 Mn2 O13 175.26(16) . . ?
O11 Mn2 O13 96.51(15) 2_657 . ?
O15 Mn2 O10 94.48(15) . . ?
O12 Mn2 O10 91.60(15) . . ?
O11 Mn2 O10 96.92(16) . . ?
O11 Mn2 O10 174.93(16) 2_657 . ?
O13 Mn2 O10 81.18(15) . . ?
O15 Mn2 Mn4 37.75(11) . . ?
O12 Mn2 Mn4 136.12(11) . . ?
O11 Mn2 Mn4 89.77(11) . . ?
O11 Mn2 Mn4 43.26(10) 2_657 . ?
O13 Mn2 Mn4 94.72(12) . . ?
O10 Mn2 Mn4 132.20(11) . . ?
O15 Mn2 Mn4 136.25(12) . 2_657 ?
O12 Mn2 Mn4 37.86(11) . 2_657 ?
O11 Mn2 Mn4 43.00(10) . 2_657 ?
O11 Mn2 Mn4 88.99(11) 2_657 2_657 ?
O13 Mn2 Mn4 132.67(11) . 2_657 ?
O10 Mn2 Mn4 95.90(11) . 2_657 ?
Mn4 Mn2 Mn4 119.31(3) . 2_657 ?
O15 Mn2 Mn2 86.28(12) . 2_657 ?
O12 Mn2 Mn2 85.95(11) . 2_657 ?
O11 Mn2 Mn2 43.20(11) . 2_657 ?
O11 Mn2 Mn2 42.52(11) 2_657 2_657 ?
O13 Mn2 Mn2 138.88(12) . 2_657 ?
O10 Mn2 Mn2 139.95(12) . 2_657 ?
Mn4 Mn2 Mn2 59.83(3) . 2_657 ?
Mn4 Mn2 Mn2 59.48(3) 2_657 2_657 ?
O18 Mn3 O12 169.88(17) . 2_657 ?
O18 Mn3 O19 85.91(15) . . ?
O12 Mn3 O19 100.99(15) 2_657 . ?
O18 Mn3 N2 82.08(17) . . ?
O12 Mn3 N2 92.23(17) 2_657 . ?
O19 Mn3 N2 164.64(17) . . ?
O18 Mn3 O14 102.18(16) . 2_657 ?
O12 Mn3 O14 86.45(14) 2_657 2_657 ?
O19 Mn3 O14 79.68(14) . 2_657 ?
N2 Mn3 O14 93.50(17) . 2_657 ?
O18 Mn3 O001 93.0(3) . . ?
O12 Mn3 O001 80.9(3) 2_657 . ?
O19 Mn3 O001 81.1(4) . . ?
N2 Mn3 O001 109.0(4) . . ?
O14 Mn3 O001 154.5(3) 2_657 . ?
O18 Mn3 O16 103.4(3) . . ?
O12 Mn3 O16 70.7(3) 2_657 . ?
O19 Mn3 O16 81.5(4) . . ?
N2 Mn3 O16 110.5(4) . . ?
O14 Mn3 O16 146.9(3) 2_657 . ?
O18 Mn3 Mn1 97.78(12) . . ?
O12 Mn3 Mn1 84.39(11) 2_657 . ?
O19 Mn3 Mn1 33.71(11) . . ?
N2 Mn3 Mn1 158.18(14) . . ?
O14 Mn3 Mn1 107.75(10) 2_657 . ?
O001 Mn3 Mn1 49.2(3) . . ?
O16 Mn3 Mn1 48.1(4) . . ?
O18 Mn3 Mn4 140.92(13) . . ?
O12 Mn3 Mn4 33.52(11) 2_657 . ?
O19 Mn3 Mn4 88.33(11) . . ?
N2 Mn3 Mn4 107.03(13) . . ?
O14 Mn3 Mn4 114.72(10) 2_657 . ?
O001 Mn3 Mn4 48.0(2) . . ?
O16 Mn3 Mn4 37.6(3) . . ?
Mn1 Mn3 Mn4 59.93(2) . . ?
O18 Mn3 Dy1 41.46(11) . . ?
O12 Mn3 Dy1 144.59(11) 2_657 . ?
O19 Mn3 Dy1 44.48(10) . . ?
N2 Mn3 Dy1 123.12(13) . . ?
O14 Mn3 Dy1 92.80(9) 2_657 . ?
O001 Mn3 Dy1 85.0(3) . . ?
O16 Mn3 Dy1 92.6(4) . . ?
Mn1 Mn3 Dy1 62.13(2) . . ?
Mn4 Mn3 Dy1 120.86(3) . . ?
O18 Mn3 Dy2 104.49(12) . . ?
O12 Mn3 Dy2 85.37(11) 2_657 . ?
O19 Mn3 Dy2 37.87(10) . . ?
N2 Mn3 Dy2 137.48(14) . . ?
O14 Mn3 Dy2 43.99(10) 2_657 . ?
O001 Mn3 Dy2 112.5(3) . . ?
O16 Mn3 Dy2 108.6(4) . . ?
Mn1 Mn3 Dy2 63.87(2) . . ?
Mn4 Mn3 Dy2 93.98(2) . . ?
Dy1 Mn3 Dy2 70.296(16) . . ?
O15 Mn4 O12 93.75(16) . 2_657 ?
O15 Mn4 O8 173.85(17) . 2_657 ?
O12 Mn4 O8 88.68(17) 2_657 2_657 ?
O15 Mn4 O16 81.3(5) . . ?
O12 Mn4 O16 81.7(5) 2_657 . ?
O8 Mn4 O16 93.5(5) 2_657 . ?
O15 Mn4 O6 88.87(16) . 2_657 ?
O12 Mn4 O6 174.96(17) 2_657 2_657 ?
O8 Mn4 O6 88.30(18) 2_657 2_657 ?
O16 Mn4 O6 94.4(5) . 2_657 ?
O15 Mn4 O11 81.47(16) . 2_657 ?
O12 Mn4 O11 80.43(15) 2_657 2_657 ?
O8 Mn4 O11 104.52(17) 2_657 2_657 ?
O16 Mn4 O11 154.2(5) . 2_657 ?
O6 Mn4 O11 104.24(16) 2_657 2_657 ?
O15 Mn4 O001 82.2(4) . . ?
O12 Mn4 O001 80.2(4) 2_657 . ?
O8 Mn4 O001 92.7(4) 2_657 . ?
O6 Mn4 O001 95.9(4) 2_657 . ?
O11 Mn4 O001 153.7(4) 2_657 . ?
O15 Mn4 Mn2 37.52(11) . . ?
O12 Mn4 Mn2 86.70(11) 2_657 . ?
O8 Mn4 Mn2 148.45(13) 2_657 . ?
O16 Mn4 Mn2 116.6(5) . . ?
O6 Mn4 Mn2 97.97(12) 2_657 . ?
O11 Mn4 Mn2 43.95(11) 2_657 . ?
O001 Mn4 Mn2 117.1(3) . . ?
O15 Mn4 Mn2 86.87(11) . 2_657 ?
O12 Mn4 Mn2 37.44(11) 2_657 2_657 ?
O8 Mn4 Mn2 98.45(13) 2_657 2_657 ?
O16 Mn4 Mn2 116.9(5) . 2_657 ?
O6 Mn4 Mn2 147.22(12) 2_657 2_657 ?
O11 Mn4 Mn2 43.00(11) 2_657 2_657 ?
O001 Mn4 Mn2 115.6(4) . 2_657 ?
Mn2 Mn4 Mn2 60.69(3) . 2_657 ?
O15 Mn4 Mn1 33.24(11) . . ?
O12 Mn4 Mn1 84.25(11) 2_657 . ?
O8 Mn4 Mn1 141.84(13) 2_657 . ?
O16 Mn4 Mn1 48.4(5) . . ?
O6 Mn4 Mn1 95.67(12) 2_657 . ?
O11 Mn4 Mn1 111.11(11) 2_657 . ?
O001 Mn4 Mn1 49.2(3) . . ?
Mn2 Mn4 Mn1 68.57(3) . . ?
Mn2 Mn4 Mn1 98.32(3) 2_657 . ?
O15 Mn4 Mn3 83.50(11) . . ?
O12 Mn4 Mn3 33.28(10) 2_657 . ?
O8 Mn4 Mn3 95.54(13) 2_657 . ?
O16 Mn4 Mn3 48.9(5) . . ?
O6 Mn4 Mn3 143.24(12) 2_657 . ?
O11 Mn4 Mn3 110.03(11) 2_657 . ?
O001 Mn4 Mn3 47.4(4) . . ?
Mn2 Mn4 Mn3 97.50(3) . . ?
Mn2 Mn4 Mn3 68.33(3) 2_657 . ?
Mn1 Mn4 Mn3 59.97(2) . . ?
C7 O1 Dy1 156.1(5) . . ?
C7 O2 Dy2 125.1(5) . . ?
C14 O3 Dy1 142.8(5) . . ?
C14 O4 Dy2 132.9(5) . . ?
C28 O5 Dy2 148.6(4) . . ?
C28 O6 Mn4 126.7(4) . 2_657 ?
C21 O7 Dy2 149.9(4) . . ?
C21 O8 Mn4 126.7(4) . 2_657 ?
C35 O9 Mn1 124.7(4) . . ?
C35 O9 Dy2 121.8(3) . . ?
Mn1 O9 Dy2 96.79(14) . . ?
C35 O10 Mn2 123.7(4) . . ?
Mn2 O11 Mn4 94.00(15) . 2_657 ?
Mn2 O11 Mn2 94.28(16) . 2_657 ?
Mn4 O11 Mn2 92.80(15) 2_657 2_657 ?
Mn2 O11 Dy2 123.42(17) . . ?
Mn4 O11 Dy2 120.15(18) 2_657 . ?
Mn2 O11 Dy2 124.18(17) 2_657 . ?
Mn2 O12 Mn3 133.3(2) . 2_657 ?
Mn2 O12 Mn4 104.70(17) . 2_657 ?
Mn3 O12 Mn4 113.20(18) 2_657 2_657 ?
C42 O13 Mn2 122.6(4) . . ?
C42 O14 Mn3 121.1(3) . 2_657 ?
C42 O14 Dy2 125.6(3) . 2_657 ?
Mn3 O14 Dy2 98.04(13) 2_657 2_657 ?
Mn2 O15 Mn1 133.7(2) . . ?
Mn2 O15 Mn4 104.72(17) . . ?
Mn1 O15 Mn4 113.48(19) . . ?
C61 O18 Mn3 118.9(3) . . ?
C61 O18 Dy1 133.3(3) . . ?
Mn3 O18 Dy1 106.93(16) . . ?
Mn1 O19 Mn3 112.36(18) . . ?
Mn1 O19 Dy2 113.29(16) . . ?
Mn3 O19 Dy2 112.61(16) . . ?
Mn1 O19 Dy1 102.09(14) . . ?
Mn3 O19 Dy1 102.62(15) . . ?
Dy2 O19 Dy1 112.92(14) . . ?
C48 O20 Mn1 118.9(3) . . ?
C48 O20 Dy1 134.4(3) . . ?
Mn1 O20 Dy1 106.47(15) . . ?
N3 O21 Dy1 95.4(3) . . ?
N3 O23 Dy1 96.7(3) . . ?
N4 O24 Dy1 97.7(3) . . ?
N4 O26 Dy1 95.6(3) . . ?
C43 N1 C47 119.6(5) . . ?
C43 N1 Mn1 113.7(4) . . ?
C47 N1 Mn1 126.7(4) . . ?
C56 N2 C60 119.7(5) . . ?
C56 N2 Mn3 113.0(4) . . ?
C60 N2 Mn3 127.3(4) . . ?
O22 N3 O21 122.0(6) . . ?
O22 N3 O23 121.5(5) . . ?
O21 N3 O23 116.6(5) . . ?
O22 N3 Dy1 178.9(4) . . ?
O21 N3 Dy1 59.0(3) . . ?
O23 N3 Dy1 57.5(3) . . ?
O25 N4 O26 121.9(6) . . ?
O25 N4 O24 122.0(6) . . ?
O26 N4 O24 116.1(4) . . ?
O25 N4 Dy1 178.7(4) . . ?
O26 N4 Dy1 59.1(3) . . ?
O24 N4 Dy1 57.0(2) . . ?
C6 C1 C2 120.3(7) . . ?
C6 C1 C7 121.2(7) . . ?
C2 C1 C7 118.5(7) . . ?
C1 C2 C3 119.5(9) . . ?
C4 C3 C2 118.9(10) . . ?
C3 C4 C5 121.4(9) . . ?
C6 C5 C4 118.6(9) . . ?
C1 C6 C5 121.2(9) . . ?
O2 C7 O1 124.4(6) . . ?
O2 C7 C1 117.7(6) . . ?
O1 C7 C1 117.9(6) . . ?
C9 C8 C13 117.4(8) . . ?
C9 C8 C14 121.1(8) . . ?
C13 C8 C14 121.3(8) . . ?
C8 C9 C10 122.7(9) . . ?
C9 C10 C11 119.4(9) . . ?
C12 C11 C10 119.3(9) . . ?
C11 C12 C13 121.4(9) . . ?
C8 C13 C12 118.8(8) . . ?
O4 C14 O3 124.3(7) . . ?
O4 C14 C8 118.0(7) . . ?
O3 C14 C8 117.7(7) . . ?
C16 C15 C20 121.0(6) . . ?
C16 C15 C21 120.5(5) . . ?
C20 C15 C21 118.5(6) . . ?
C15 C16 C17 119.3(7) . . ?
C16 C17 C18 120.7(8) . . ?
C19 C18 C17 119.5(7) . . ?
C18 C19 C20 120.7(6) . . ?
C19 C20 C15 118.7(6) . . ?
O7 C21 O8 124.2(5) . . ?
O7 C21 C15 120.0(5) . . ?
O8 C21 C15 115.8(5) . . ?
C23 C22 C27 119.4(6) . . ?
C23 C22 C28 121.8(6) . . ?
C27 C22 C28 118.8(5) . . ?
C22 C23 C24 120.0(7) . . ?
C25 C24 C23 119.4(7) . . ?
C26 C25 C24 121.6(7) . . ?
C25 C26 C27 119.5(8) . . ?
C22 C27 C26 120.0(7) . . ?
O5 C28 O6 125.5(5) . . ?
O5 C28 C22 118.6(5) . . ?
O6 C28 C22 115.9(5) . . ?
C30 C29 C34 120.6(7) . . ?
C30 C29 C35 120.5(6) . . ?
C34 C29 C35 119.0(6) . . ?
C29 C30 C31 119.2(9) . . ?
C32 C31 C30 119.5(9) . . ?
C31 C32 C33 122.1(9) . . ?
C32 C33 C34 119.0(10) . . ?
C29 C34 C33 119.6(9) . . ?
O10 C35 O9 121.7(5) . . ?
O10 C35 C29 120.0(5) . . ?
O9 C35 C29 118.2(5) . . ?
C41 C36 C37 120.0(6) . . ?
C41 C36 C42 120.6(6) . . ?
C37 C36 C42 119.4(5) . . ?
C36 C37 C38 121.0(6) . . ?
C39 C38 C37 118.7(7) . . ?
C38 C39 C40 121.2(7) . . ?
C39 C40 C41 120.0(7) . . ?
C36 C41 C40 119.0(7) . . ?
O13 C42 O14 122.3(5) . . ?
O13 C42 C36 120.0(5) . . ?
O14 C42 C36 117.7(5) . . ?
N1 C43 C44 121.2(5) . . ?
N1 C43 C48 114.9(5) . . ?
C44 C43 C48 123.9(5) . . ?
C43 C44 C45 118.6(5) . . ?
C46 C45 C44 119.7(5) . . ?
C47 C46 C45 118.9(6) . . ?
N1 C47 C46 121.9(5) . . ?
O20 C48 C43 110.4(5) . . ?
N2 C56 C57 120.7(5) . . ?
N2 C56 C61 115.6(5) . . ?
C57 C56 C61 123.7(5) . . ?
C58 C57 C56 119.1(6) . . ?
C59 C58 C57 119.4(6) . . ?
C60 C59 C58 119.6(6) . . ?
N2 C60 C59 121.5(5) . . ?
O18 C61 C56 110.3(4) . . ?
C50 C49 C54 120.4(11) . . ?
C50 C49 C55 121.6(11) . . ?
C54 C49 C55 118.0(11) . . ?
C49 C50 C51 123.6(12) . . ?
C52 C51 C50 114.0(13) . . ?
C51 C52 C53 126.8(12) . . ?
C52 C53 C54 115.1(12) . . ?
C49 C54 C53 119.5(12) . . ?
O17 C55 O001 120.2(13) . . ?
O17 C55 C49 121.4(13) . . ?
O001 C55 C49 118.5(13) . . ?
C55 O001 Mn3 111.6(10) . . ?
C55 O001 Mn4 134.2(10) . . ?
Mn3 O001 Mn4 84.6(4) . . ?
C55 O001 Mn1 139.3(10) . . ?
Mn3 O001 Mn1 83.4(5) . . ?
Mn4 O001 Mn1 82.9(4) . . ?
O16 C001 C002 112.4(16) . . ?
C001 O16 Mn4 121.8(13) . . ?
C001 O16 Mn1 123.8(12) . . ?
Mn4 O16 Mn1 94.0(6) . . ?
C001 O16 Mn3 129.6(12) . . ?
Mn4 O16 Mn3 93.5(6) . . ?
Mn1 O16 Mn3 83.2(5) . . ?

_refine_diff_density_max         1.525
_refine_diff_density_min         -1.502
_refine_diff_density_rms         0.128



_exptl_crystal_preparation       'Magnetic properties'
