# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_w
_database_code_depnum_ccdc_archive 'CCDC 1560827'
_audit_update_record             
;
2017-10-17 deposited with the CCDC.
2018-03-09 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            'C40 H52 Dy2 Mn2 N5 O24'
_chemical_formula_weight         1421.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   11.469(7)
_cell_length_b                   21.210(12)
_cell_length_c                   21.144(12)
_cell_angle_alpha                90
_cell_angle_beta                 101.134(11)
_cell_angle_gamma                90
_cell_volume                     5047(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5571
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_F_000             2804
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .20
_exptl_absorpt_coefficient_mu    3.504
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min  .4253
_exptl_absorpt_correction_T_max  1.0000

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19039
_diffrn_reflns_av_unetI/netI     0.0683
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.585
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             5745
_reflns_number_gt                4550
_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.
;

_computing_data_collection       'Siemens SMART'
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_solution    'Siemens SHELXTL'
_computing_structure_refinement  "S'Siemens SHELXTL"
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0638P)²+26.2512P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5745
_refine_ls_number_parameters     330
_refine_ls_number_restraints     3
_refine_ls_R_factor_ref          0.0798
_refine_ls_R_factor_gt           0.0620
_refine_ls_wR_factor_ref         0.1580
_refine_ls_wR_factor_gt          0.1428
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_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 0.57701(3) 0.32193(2) -0.09539(2) 0.03800(14) Uani 1 1 d . . . . .
Mn1 Mn 0.5000 0.26239(7) -0.2500 0.0378(3) Uani 1 2 d S T P . .
Mn2 Mn 0.5000 0.41597(7) -0.2500 0.0379(3) Uani 1 2 d S T P . .
O1 O 0.6323(5) 0.3016(3) 0.0195(3) 0.0520(13) Uani 1 1 d . . . . .
O2 O 0.4341(5) 0.2673(2) -0.1723(3) 0.0456(12) Uani 1 1 d . . . . .
O3 O 0.6732(5) 0.2220(2) -0.1076(2) 0.0446(12) Uani 1 1 d . . . . .
O4 O 0.6147(6) 0.1911(3) -0.2093(3) 0.0633(17) Uani 1 1 d . . . . .
O5 O 0.6127(4) 0.3347(2) -0.2034(2) 0.0372(11) Uani 1 1 d . . . . .
O6 O 0.5000 0.5242(4) -0.2500 0.065(2) Uani 1 2 d S T P . .
O7 O 0.7898(5) 0.3412(3) -0.0629(3) 0.0607(15) Uani 1 1 d . . . . .
O8 O 0.6781(6) 0.4232(3) -0.0585(3) 0.0634(16) Uani 1 1 d . . . . .
O9 O 0.4522(5) 0.4051(2) -0.1542(2) 0.0445(12) Uani 1 1 d . . . . .
O10 O 0.4273(5) 0.3889(3) -0.0562(3) 0.0547(15) Uani 1 1 d . . . . .
O11 O 0.9164(11) -0.0462(4) 0.0654(5) 0.131(4) Uani 1 1 d . . . . .
O12 O 0.527(3) 0.2880(13) 0.2971(12) 0.173(11) Uiso 0.5 1 d D . P . .
O13 O 0.439(4) 0.2871(18) 0.280(2) 0.124(14) Uiso 0.25 1 d D . P . .
O14 O 0.453(2) 0.2104(13) 0.2070(13) 0.155(9) Uiso 0.5 1 d D . P . .
O15 O 0.5000 0.198(4) 0.2500 0.32(5) Uiso 0.5 2 d S . P . .
N1 N 0.4467(6) 0.2459(3) -0.0490(3) 0.0442(15) Uani 1 1 d . . . . .
N2 N 0.6810(6) 0.4524(3) -0.2165(3) 0.0453(15) Uani 1 1 d . . . . .
N3 N 0.5000 0.2499(11) 0.2500 0.124(6) Uiso 1 2 d DS . P . .
C1 C 0.5459(8) 0.2807(5) 0.0548(4) 0.059(2) Uani 1 1 d . . . . .
H1A H 0.5055 0.3176 0.0695 0.071 Uiso 1 1 calc R U . . .
H1B H 0.5858 0.2571 0.0934 0.071 Uiso 1 1 calc R U . . .
C2 C 0.4571(7) 0.2396(4) 0.0147(4) 0.053(2) Uani 1 1 d . . . . .
C3 C 0.3859(10) 0.1991(5) 0.0429(5) 0.072(3) Uani 1 1 d . . . . .
H3A H 0.3937 0.1959 0.0884 0.086 Uiso 1 1 calc R U . . .
C4 C 0.3043(9) 0.1644(5) 0.0015(6) 0.074(3) Uani 1 1 d . . . . .
H4A H 0.2546 0.1357 0.0184 0.089 Uiso 1 1 calc R U . . .
C5 C 0.2928(9) 0.1702(4) -0.0638(6) 0.064(3) Uani 1 1 d . . . . .
H5A H 0.2358 0.1459 -0.0922 0.077 Uiso 1 1 calc R U . . .
C6 C 0.3664(7) 0.2128(4) -0.0881(4) 0.053(2) Uani 1 1 d . . . . .
C7 C 0.3595(10) 0.2199(5) -0.1583(5) 0.074(3) Uani 1 1 d . . . . .
H7A H 0.3816 0.1795 -0.1763 0.089 Uiso 1 1 calc R U . . .
H7B H 0.2767 0.2298 -0.1791 0.089 Uiso 1 1 calc R U . . .
C8 C 0.6629(8) 0.1820(4) -0.1531(4) 0.050(2) Uani 1 1 d . . . . .
C9 C 0.7191(13) 0.1199(5) -0.1366(6) 0.109(5) Uani 1 1 d . . . . .
H9A H 0.7541 0.1188 -0.0905 0.164 Uiso 1 1 calc R U . . .
H9B H 0.6591 0.0867 -0.1466 0.164 Uiso 1 1 calc R U . . .
H9C H 0.7815 0.1132 -0.1617 0.164 Uiso 1 1 calc R U . . .
C10 C 0.7310(7) 0.3429(4) -0.2147(4) 0.0491(19) Uani 1 1 d . . . . .
H10A H 0.7344 0.3289 -0.2590 0.059 Uiso 1 1 calc R U . . .
H10B H 0.7866 0.3165 -0.1841 0.059 Uiso 1 1 calc R U . . .
C11 C 0.7682(7) 0.4100(4) -0.2067(4) 0.0492(18) Uani 1 1 d . . . . .
C12 C 0.8870(9) 0.4272(5) -0.1922(5) 0.069(3) Uani 1 1 d . . . . .
H12A H 0.9488 0.3967 -0.1851 0.083 Uiso 1 1 calc R U . . .
C13 C 0.9104(11) 0.4914(6) -0.1887(6) 0.091(4) Uani 1 1 d . . . . .
H13A H 0.9906 0.5052 -0.1784 0.109 Uiso 1 1 calc R U . . .
C14 C 0.8218(10) 0.5353(5) -0.1996(6) 0.080(3) Uani 1 1 d . . . . .
H14A H 0.8393 0.5791 -0.1984 0.096 Uiso 1 1 calc R U . . .
C15 C 0.7061(8) 0.5140(4) -0.2123(4) 0.058(2) Uani 1 1 d . . . . .
C16 C 0.6028(9) 0.5598(4) -0.2254(5) 0.068(3) Uani 1 1 d . . . . .
H16A H 0.5939 0.5814 -0.1851 0.081 Uiso 1 1 calc R U . . .
H16B H 0.6163 0.5920 -0.2571 0.081 Uiso 1 1 calc R U . . .
C17 C 0.7792(8) 0.3966(5) -0.0493(4) 0.060(2) Uani 1 1 d . . . . .
C18 C 0.8833(10) 0.4345(6) -0.0206(6) 0.100(4) Uani 1 1 d . . . . .
H18A H 0.8579 0.4775 -0.0130 0.150 Uiso 1 1 calc R U . . .
H18B H 0.9219 0.4157 0.0205 0.150 Uiso 1 1 calc R U . . .
H18C H 0.9396 0.4357 -0.0500 0.150 Uiso 1 1 calc R U . . .
C19 C 0.4003(8) 0.4183(4) -0.1085(4) 0.052(2) Uani 1 1 d . . . . .
C20 C 0.3044(13) 0.4665(6) -0.1188(6) 0.119(6) Uani 1 1 d . . . . .
H20A H 0.3130 0.4935 -0.1552 0.179 Uiso 1 1 calc R U . . .
H20B H 0.3102 0.4923 -0.0798 0.179 Uiso 1 1 calc R U . . .
H20C H 0.2269 0.4455 -0.1280 0.179 Uiso 1 1 calc R U . . .


_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 O2 2.376(5) . ?
Dy1 O5 2.412(5) . ?
Dy1 O3 2.425(5) . ?
Dy1 O1 2.428(6) . ?
Dy1 O7 2.439(6) . ?
Dy1 O9 2.453(5) . ?
Dy1 O10 2.490(5) . ?
Dy1 O8 2.494(6) . ?
Dy1 N1 2.521(6) . ?
Dy1 C17 2.822(9) . ?
Dy1 C19 2.853(8) . ?
Dy1 Mn1 3.4564(19) . ?
Mn1 O2 1.939(5) 2_654 ?
Mn1 O2 1.939(5) . ?
Mn1 O4 2.078(6) 2_654 ?
Mn1 O4 2.078(6) . ?
Mn1 O5 2.123(5) . ?
Mn1 O5 2.123(5) 2_654 ?
Mn1 Dy1 3.4563(19) 2_654 ?
Mn2 N2 2.200(6) 2_654 ?
Mn2 N2 2.200(6) . ?
Mn2 O9 2.210(5) 2_654 ?
Mn2 O9 2.210(5) . ?
Mn2 O5 2.262(5) . ?
Mn2 O5 2.262(5) 2_654 ?
Mn2 O6 2.296(8) . ?
O1 C1 1.422(10) . ?
O2 C7 1.388(10) . ?
O3 C8 1.273(9) . ?
O4 C8 1.225(10) . ?
O5 C10 1.433(8) . ?
O6 C16 1.412(10) 2_654 ?
O6 C16 1.412(10) . ?
O7 C17 1.220(11) . ?
O8 C17 1.271(11) . ?
O9 C19 1.261(9) . ?
O10 C19 1.254(9) . ?
O12 O13 1.00(4) . ?
O12 N3 1.274(17) . ?
O12 O14 1.67(3) 2_655 ?
O12 O13 1.75(4) 2_655 ?
O13 N3 1.302(19) . ?
O13 O12 1.75(4) 2_655 ?
O14 O15 1.00(4) . ?
O14 N3 1.278(18) . ?
O14 O12 1.67(3) 2_655 ?
O15 O14 1.00(4) 2_655 ?
O15 N3 1.10(9) . ?
N1 C6 1.316(11) . ?
N1 C2 1.337(11) . ?
N2 C11 1.330(10) . ?
N2 C15 1.338(10) . ?
N3 O12 1.274(17) 2_655 ?
N3 O14 1.278(18) 2_655 ?
N3 O13 1.302(19) 2_655 ?
C1 C2 1.478(13) . ?
C2 C3 1.396(12) . ?
C3 C4 1.367(15) . ?
C4 C5 1.367(15) . ?
C5 C6 1.399(12) . ?
C6 C7 1.478(12) . ?
C8 C9 1.477(12) . ?
C10 C11 1.487(11) . ?
C11 C12 1.386(12) . ?
C12 C13 1.387(14) . ?
C13 C14 1.366(16) . ?
C14 C15 1.378(13) . ?
C15 C16 1.516(13) . ?
C17 C18 1.470(13) . ?
C19 C20 1.487(12) . ?

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
O2 Dy1 O5 68.15(17) . . ?
O2 Dy1 O3 76.64(18) . . ?
O5 Dy1 O3 80.45(16) . . ?
O2 Dy1 O1 127.64(19) . . ?
O5 Dy1 O1 155.24(18) . . ?
O3 Dy1 O1 85.12(19) . . ?
O2 Dy1 O7 142.7(2) . . ?
O5 Dy1 O7 84.5(2) . . ?
O3 Dy1 O7 74.1(2) . . ?
O1 Dy1 O7 72.2(2) . . ?
O2 Dy1 O9 75.29(18) . . ?
O5 Dy1 O9 68.17(16) . . ?
O3 Dy1 O9 143.81(17) . . ?
O1 Dy1 O9 130.46(18) . . ?
O7 Dy1 O9 118.4(2) . . ?
O2 Dy1 O10 94.4(2) . . ?
O5 Dy1 O10 120.30(17) . . ?
O3 Dy1 O10 152.96(18) . . ?
O1 Dy1 O10 80.35(19) . . ?
O7 Dy1 O10 121.8(2) . . ?
O9 Dy1 O10 52.13(17) . . ?
O2 Dy1 O8 148.4(2) . . ?
O5 Dy1 O8 92.60(19) . . ?
O3 Dy1 O8 126.3(2) . . ?
O1 Dy1 O8 79.9(2) . . ?
O7 Dy1 O8 52.3(2) . . ?
O9 Dy1 O8 74.3(2) . . ?
O10 Dy1 O8 73.3(2) . . ?
O2 Dy1 N1 64.6(2) . . ?
O5 Dy1 N1 131.4(2) . . ?
O3 Dy1 N1 78.39(18) . . ?
O1 Dy1 N1 63.7(2) . . ?
O7 Dy1 N1 129.3(2) . . ?
O9 Dy1 N1 108.97(19) . . ?
O10 Dy1 N1 74.7(2) . . ?
O8 Dy1 N1 134.7(2) . . ?
O2 Dy1 C17 157.3(2) . . ?
O5 Dy1 C17 89.2(2) . . ?
O3 Dy1 C17 99.6(3) . . ?
O1 Dy1 C17 73.5(2) . . ?
O7 Dy1 C17 25.5(2) . . ?
O9 Dy1 C17 97.6(3) . . ?
O10 Dy1 C17 98.0(3) . . ?
O8 Dy1 C17 26.8(2) . . ?
N1 Dy1 C17 137.2(2) . . ?
O2 Dy1 C19 84.3(2) . . ?
O5 Dy1 C19 94.28(19) . . ?
O3 Dy1 C19 160.8(2) . . ?
O1 Dy1 C19 105.5(2) . . ?
O7 Dy1 C19 124.1(2) . . ?
O9 Dy1 C19 26.12(19) . . ?
O10 Dy1 C19 26.01(19) . . ?
O8 Dy1 C19 72.0(2) . . ?
N1 Dy1 C19 91.8(2) . . ?
C17 Dy1 C19 98.8(3) . . ?
O2 Dy1 Mn1 32.64(12) . . ?
O5 Dy1 Mn1 37.33(12) . . ?
O3 Dy1 Mn1 67.59(12) . . ?
O1 Dy1 Mn1 148.34(15) . . ?
O7 Dy1 Mn1 112.77(15) . . ?
O9 Dy1 Mn1 76.45(13) . . ?
O10 Dy1 Mn1 117.14(14) . . ?
O8 Dy1 Mn1 128.98(16) . . ?
N1 Dy1 Mn1 94.11(16) . . ?
C17 Dy1 Mn1 125.08(18) . . ?
C19 Dy1 Mn1 97.06(18) . . ?
O2 Mn1 O2 173.9(3) 2_654 . ?
O2 Mn1 O4 90.4(2) 2_654 2_654 ?
O2 Mn1 O4 94.0(2) . 2_654 ?
O2 Mn1 O4 94.0(2) 2_654 . ?
O2 Mn1 O4 90.4(2) . . ?
O4 Mn1 O4 86.7(4) 2_654 . ?
O2 Mn1 O5 93.0(2) 2_654 . ?
O2 Mn1 O5 82.5(2) . . ?
O4 Mn1 O5 176.6(2) 2_654 . ?
O4 Mn1 O5 93.1(2) . . ?
O2 Mn1 O5 82.5(2) 2_654 2_654 ?
O2 Mn1 O5 93.0(2) . 2_654 ?
O4 Mn1 O5 93.1(2) 2_654 2_654 ?
O4 Mn1 O5 176.6(2) . 2_654 ?
O5 Mn1 O5 87.4(3) . 2_654 ?
O2 Mn1 Dy1 41.36(15) 2_654 2_654 ?
O2 Mn1 Dy1 135.36(16) . 2_654 ?
O4 Mn1 Dy1 81.28(17) 2_654 2_654 ?
O4 Mn1 Dy1 133.08(17) . 2_654 ?
O5 Mn1 Dy1 101.34(14) . 2_654 ?
O5 Mn1 Dy1 43.54(13) 2_654 2_654 ?
O2 Mn1 Dy1 135.36(16) 2_654 . ?
O2 Mn1 Dy1 41.36(15) . . ?
O4 Mn1 Dy1 133.08(17) 2_654 . ?
O4 Mn1 Dy1 81.28(17) . . ?
O5 Mn1 Dy1 43.54(13) . . ?
O5 Mn1 Dy1 101.34(14) 2_654 . ?
Dy1 Mn1 Dy1 137.14(6) 2_654 . ?
N2 Mn2 N2 138.9(3) 2_654 . ?
N2 Mn2 O9 97.3(2) 2_654 2_654 ?
N2 Mn2 O9 86.9(2) . 2_654 ?
N2 Mn2 O9 86.9(2) 2_654 . ?
N2 Mn2 O9 97.3(2) . . ?
O9 Mn2 O9 168.0(3) 2_654 . ?
N2 Mn2 O5 146.3(2) 2_654 . ?
N2 Mn2 O5 72.7(2) . . ?
O9 Mn2 O5 95.62(19) 2_654 . ?
O9 Mn2 O5 75.12(17) . . ?
N2 Mn2 O5 72.7(2) 2_654 2_654 ?
N2 Mn2 O5 146.3(2) . 2_654 ?
O9 Mn2 O5 75.11(17) 2_654 2_654 ?
O9 Mn2 O5 95.62(19) . 2_654 ?
O5 Mn2 O5 80.8(3) . 2_654 ?
N2 Mn2 O6 69.46(17) 2_654 . ?
N2 Mn2 O6 69.46(17) . . ?
O9 Mn2 O6 95.99(13) 2_654 . ?
O9 Mn2 O6 95.99(13) . . ?
O5 Mn2 O6 139.59(13) . . ?
O5 Mn2 O6 139.59(13) 2_654 . ?
C1 O1 Dy1 120.5(5) . . ?
C7 O2 Mn1 120.0(5) . . ?
C7 O2 Dy1 125.4(5) . . ?
Mn1 O2 Dy1 106.0(2) . . ?
C8 O3 Dy1 133.3(5) . . ?
C8 O4 Mn1 130.4(5) . . ?
C10 O5 Mn1 121.4(4) . . ?
C10 O5 Mn2 108.4(4) . . ?
Mn1 O5 Mn2 95.9(2) . . ?
C10 O5 Dy1 120.8(5) . . ?
Mn1 O5 Dy1 99.13(18) . . ?
Mn2 O5 Dy1 108.13(19) . . ?
C16 O6 C16 115.4(10) 2_654 . ?
C16 O6 Mn2 122.3(5) 2_654 . ?
C16 O6 Mn2 122.3(5) . . ?
C17 O7 Dy1 95.1(5) . . ?
C17 O8 Dy1 91.1(5) . . ?
C19 O9 Mn2 156.5(5) . . ?
C19 O9 Dy1 94.9(5) . . ?
Mn2 O9 Dy1 108.42(19) . . ?
C19 O10 Dy1 93.4(4) . . ?
O13 O12 N3 68.5(18) . . ?
O13 O12 O14 96(3) . 2_655 ?
N3 O12 O14 49.3(11) . 2_655 ?
O13 O12 O13 93(3) . 2_655 ?
N3 O12 O13 47.8(14) . 2_655 ?
O14 O12 O13 83(2) 2_655 2_655 ?
O12 O13 N3 65.6(17) . . ?
O12 O13 O12 87(3) . 2_655 ?
N3 O13 O12 46.5(13) . 2_655 ?
O15 O14 N3 56(5) . . ?
O15 O14 O12 104(5) . 2_655 ?
N3 O14 O12 49.1(11) . 2_655 ?
O14 O15 O14 150(10) . 2_655 ?
O14 O15 N3 75(6) . . ?
O14 O15 N3 75(6) 2_655 . ?
C6 N1 C2 119.6(7) . . ?
C6 N1 Dy1 119.6(5) . . ?
C2 N1 Dy1 120.8(5) . . ?
C11 N2 C15 120.2(7) . . ?
C11 N2 Mn2 116.6(5) . . ?
C15 N2 Mn2 122.8(6) . . ?
O15 N3 O12 129.4(16) . . ?
O15 N3 O12 129.4(16) . 2_655 ?
O12 N3 O12 101(3) . 2_655 ?
O15 N3 O14 49.0(17) . . ?
O12 N3 O14 168(2) . . ?
O12 N3 O14 81.6(18) 2_655 . ?
O15 N3 O14 49.0(17) . 2_655 ?
O12 N3 O14 81.6(18) . 2_655 ?
O12 N3 O14 168(2) 2_655 2_655 ?
O14 N3 O14 98(3) . 2_655 ?
O15 N3 O13 127(2) . . ?
O12 N3 O13 46(2) . . ?
O12 N3 O13 86(2) 2_655 . ?
O14 N3 O13 124(3) . . ?
O14 N3 O13 104(2) 2_655 . ?
O15 N3 O13 127(2) . 2_655 ?
O12 N3 O13 86(2) . 2_655 ?
O12 N3 O13 46(2) 2_655 2_655 ?
O14 N3 O13 104(2) . 2_655 ?
O14 N3 O13 124(3) 2_655 2_655 ?
O13 N3 O13 105(4) . 2_655 ?
O1 C1 C2 110.9(7) . . ?
N1 C2 C3 123.2(9) . . ?
N1 C2 C1 115.9(7) . . ?
C3 C2 C1 120.8(9) . . ?
C4 C3 C2 116.2(10) . . ?
C5 C4 C3 121.3(9) . . ?
C4 C5 C6 118.8(10) . . ?
N1 C6 C5 120.9(9) . . ?
N1 C6 C7 118.0(7) . . ?
C5 C6 C7 121.1(9) . . ?
O2 C7 C6 111.9(8) . . ?
O4 C8 O3 125.9(7) . . ?
O4 C8 C9 117.8(8) . . ?
O3 C8 C9 116.3(8) . . ?
O5 C10 C11 110.9(6) . . ?
N2 C11 C12 122.3(8) . . ?
N2 C11 C10 116.0(7) . . ?
C12 C11 C10 121.6(8) . . ?
C11 C12 C13 116.2(10) . . ?
C14 C13 C12 122.0(10) . . ?
C13 C14 C15 117.8(10) . . ?
N2 C15 C14 121.4(10) . . ?
N2 C15 C16 117.6(8) . . ?
C14 C15 C16 121.0(9) . . ?
O6 C16 C15 107.0(7) . . ?
O7 C17 O8 121.4(8) . . ?
O7 C17 C18 120.9(10) . . ?
O8 C17 C18 117.6(10) . . ?
O7 C17 Dy1 59.4(5) . . ?
O8 C17 Dy1 62.1(4) . . ?
C18 C17 Dy1 175.9(8) . . ?
O10 C19 O9 119.5(7) . . ?
O10 C19 C20 121.3(7) . . ?
O9 C19 C20 119.1(8) . . ?
O10 C19 Dy1 60.6(4) . . ?
O9 C19 Dy1 58.9(4) . . ?
C20 C19 Dy1 176.6(9) . . ?

_refine_diff_density_max         2.165
_refine_diff_density_min         -1.560
_refine_diff_density_rms         0.169

####################################################################### 
# 
# 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_w_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1560828'
_audit_update_record             
;
2017-10-17 deposited with the CCDC.
2018-03-09 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            'C40 H52 Gd2 Mn2 N5 O24'
_chemical_formula_weight         1411.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   11.520(5)
_cell_length_b                   21.297(8)
_cell_length_c                   21.084(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.118(6)
_cell_angle_gamma                90
_cell_volume                     5076(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5757
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_F_000             2788
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .15
_exptl_absorpt_coefficient_mu    3.153
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min  .3921
_exptl_absorpt_correction_T_max  1.0000

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18992
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.583
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5793
_reflns_number_gt                4691
_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.
;

_computing_data_collection       'Siemens SMART'
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_solution    'Siemens SHELXTL'
_computing_structure_refinement  "S'Siemens SHELXTL"
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0669P)²+8.5229P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5793
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_ref          0.0614
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1361
_refine_ls_wR_factor_gt          0.1243
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_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 0.92212(2) 0.32209(2) 0.09540(2) 0.03692(11) Uani 1 1 d . . . . .
Mn1 Mn 1.0000 0.26295(5) 0.2500 0.0380(3) Uani 1 2 d S T P . .
Mn2 Mn 1.0000 0.41755(6) 0.2500 0.0427(3) Uani 1 2 d S T P . .
N1 N 1.0534(4) 0.2463(2) 0.0497(2) 0.0451(11) Uani 1 1 d . . . . .
N2 N 0.8188(5) 0.4524(2) 0.2159(2) 0.0489(11) Uani 1 1 d . . . . .
N3 N 0.5000 0.2559(9) 0.2500 0.124(5) Uani 1 2 d S T P . .
O1 O 0.8687(4) 0.3019(2) -0.01963(19) 0.0535(10) Uani 1 1 d . . . . .
O2 O 1.0644(3) 0.26741(17) 0.17331(17) 0.0420(8) Uani 1 1 d . . . . .
O3 O 0.8268(4) 0.22291(19) 0.10835(18) 0.0487(9) Uani 1 1 d . . . . .
O4 O 0.8863(5) 0.1918(2) 0.2105(2) 0.0597(12) Uani 1 1 d . . . . .
O5 O 0.8889(3) 0.33355(17) 0.20446(19) 0.0397(8) Uani 1 1 d . . . . .
O6 O 1.0000 0.5243(3) 0.2500 0.089(3) Uani 1 2 d S T P . .
O7 O 0.7108(4) 0.3407(3) 0.0633(2) 0.0647(12) Uani 1 1 d . . . . .
O8 O 0.8222(4) 0.4229(2) 0.0583(2) 0.0670(13) Uani 1 1 d . . . . .
O9 O 1.0473(4) 0.40553(19) 0.15431(19) 0.0492(9) Uani 1 1 d . . . . .
O10 O 1.0730(4) 0.3881(2) 0.0564(2) 0.0557(11) Uani 1 1 d . . . . .
O11 O 0.9167(10) 0.5457(4) 0.0648(4) 0.141(3) Uani 1 1 d . . . . .
O12 O 0.4549(13) 0.2910(8) 0.2094(7) 0.106(4) Uiso 0.5 1 d . . P . .
O13 O 0.481(3) 0.2190(14) 0.2048(13) 0.178(9) Uiso 0.5 1 d . . P . .
O14 O 0.574(5) 0.210(3) 0.226(3) 0.35(2) Uiso 0.5 1 d . . P . .
C1 C 0.9544(6) 0.2814(4) -0.0555(3) 0.0595(17) Uani 1 1 d . . . . .
H1A H 0.9949 0.3183 -0.0698 0.071 Uiso 1 1 calc R U . . .
H1B H 0.9147 0.2583 -0.0944 0.071 Uiso 1 1 calc R U . . .
C2 C 1.0431(6) 0.2398(3) -0.0150(3) 0.0537(15) Uani 1 1 d . . . . .
C3 C 1.1141(7) 0.2000(4) -0.0431(4) 0.0687(19) Uani 1 1 d . . . . .
H3A H 1.1066 0.1970 -0.0887 0.082 Uiso 1 1 calc R U . . .
C4 C 1.1979(7) 0.1644(4) -0.0004(4) 0.073(2) Uani 1 1 d . . . . .
H4A H 1.2473 0.1358 -0.0174 0.088 Uiso 1 1 calc R U . . .
C5 C 1.2092(7) 0.1704(3) 0.0656(4) 0.0632(18) Uani 1 1 d . . . . .
H5A H 1.2662 0.1468 0.0946 0.076 Uiso 1 1 calc R U . . .
C6 C 1.1333(6) 0.2125(3) 0.0881(3) 0.0516(14) Uani 1 1 d . . . . .
C7 C 1.1412(7) 0.2203(4) 0.1596(3) 0.068(2) Uani 1 1 d . . . . .
H7A H 1.1210 0.1801 0.1783 0.081 Uiso 1 1 calc R U . . .
H7B H 1.2234 0.2312 0.1800 0.081 Uiso 1 1 calc R U . . .
C8 C 0.8347(6) 0.1830(3) 0.1537(3) 0.0497(15) Uani 1 1 d . . . . .
C9 C 0.7763(11) 0.1204(4) 0.1392(4) 0.109(4) Uani 1 1 d . . . . .
H9A H 0.7386 0.1185 0.0934 0.163 Uiso 1 1 calc R U . . .
H9B H 0.8357 0.0871 0.1488 0.163 Uiso 1 1 calc R U . . .
H9C H 0.7162 0.1146 0.1659 0.163 Uiso 1 1 calc R U . . .
C10 C 0.7704(5) 0.3404(3) 0.2161(3) 0.0521(14) Uani 1 1 d . . . . .
H10A H 0.7676 0.3265 0.2606 0.063 Uiso 1 1 calc R U . . .
H10B H 0.7157 0.3136 0.1855 0.063 Uiso 1 1 calc R U . . .
C11 C 0.7312(6) 0.4088(3) 0.2074(3) 0.0521(14) Uani 1 1 d . . . . .
C12 C 0.6128(7) 0.4259(4) 0.1934(4) 0.076(2) Uani 1 1 d . . . . .
H12A H 0.5521 0.3951 0.1873 0.091 Uiso 1 1 calc R U . . .
C13 C 0.5860(9) 0.4889(5) 0.1886(5) 0.096(3) Uani 1 1 d . . . . .
H13A H 0.5057 0.5020 0.1792 0.116 Uiso 1 1 calc R U . . .
C14 C 0.6747(9) 0.5330(4) 0.1972(5) 0.092(3) Uani 1 1 d . . . . .
H14A H 0.6564 0.5765 0.1941 0.110 Uiso 1 1 calc R U . . .
C15 C 0.7915(7) 0.5129(3) 0.2107(4) 0.0674(19) Uani 1 1 d . . . . .
C16 C 0.8936(8) 0.5595(4) 0.2228(5) 0.084(3) Uani 1 1 d . . . . .
H16A H 0.9026 0.5798 0.1819 0.101 Uiso 1 1 calc R U . . .
H16B H 0.8788 0.5924 0.2534 0.101 Uiso 1 1 calc R U . . .
C17 C 0.7212(6) 0.3960(4) 0.0495(3) 0.0638(18) Uani 1 1 d . . . . .
C18 C 0.6155(8) 0.4343(5) 0.0189(5) 0.106(3) Uani 1 1 d . . . . .
H18A H 0.6407 0.4771 0.0114 0.159 Uiso 1 1 calc R U . . .
H18B H 0.5785 0.4152 -0.0224 0.159 Uiso 1 1 calc R U . . .
H18C H 0.5583 0.4355 0.0478 0.159 Uiso 1 1 calc R U . . .
C19 C 1.0988(6) 0.4180(3) 0.1085(3) 0.0541(15) Uani 1 1 d . . . . .
C20 C 1.1924(11) 0.4662(5) 0.1173(5) 0.119(5) Uani 1 1 d . . . . .
H20A H 1.1590 0.5068 0.1265 0.178 Uiso 1 1 calc R U . . .
H20B H 1.2249 0.4696 0.0778 0.178 Uiso 1 1 calc R U . . .
H20C H 1.2555 0.4544 0.1535 0.178 Uiso 1 1 calc R U . . .


_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 O2 2.388(4) . ?
Gd1 O5 2.415(4) . ?
Gd1 O3 2.420(4) . ?
Gd1 O1 2.423(4) . ?
Gd1 O7 2.430(5) . ?
Gd1 O9 2.468(4) . ?
Gd1 O8 2.489(5) . ?
Gd1 O10 2.495(4) . ?
Gd1 N1 2.527(5) . ?
Gd1 C17 2.812(7) . ?
Gd1 C19 2.860(6) . ?
Gd1 Mn1 3.4480(16) . ?
Mn1 O2 1.907(4) 2_755 ?
Mn1 O2 1.907(4) . ?
Mn1 O4 2.071(5) . ?
Mn1 O4 2.071(5) 2_755 ?
Mn1 O5 2.085(4) . ?
Mn1 O5 2.085(4) 2_755 ?
Mn1 Gd1 3.4480(16) 2_755 ?
Mn2 N2 2.202(5) . ?
Mn2 N2 2.202(5) 2_755 ?
Mn2 O9 2.204(4) 2_755 ?
Mn2 O9 2.204(4) . ?
Mn2 O6 2.273(7) . ?
Mn2 O5 2.299(4) . ?
Mn2 O5 2.299(4) 2_755 ?
N1 C6 1.317(8) . ?
N1 C2 1.352(7) . ?
N2 C15 1.327(8) . ?
N2 C11 1.357(8) . ?
N3 O12 1.179(16) 2_655 ?
N3 O12 1.179(16) . ?
N3 O13 1.22(3) 2_655 ?
N3 O13 1.22(3) . ?
N3 O14 1.44(5) 2_655 ?
N3 O14 1.44(5) . ?
O1 C1 1.423(7) . ?
O2 C7 1.404(7) . ?
O3 C8 1.270(7) . ?
O4 C8 1.244(7) . ?
O5 C10 1.440(7) . ?
O6 C16 1.456(9) . ?
O6 C16 1.456(9) 2_755 ?
O7 C17 1.224(9) . ?
O8 C17 1.277(9) . ?
O9 C19 1.255(7) . ?
O10 C19 1.256(7) . ?
O12 O13 1.57(3) . ?
O13 O14 1.09(5) . ?
O13 O14 1.71(5) 2_655 ?
O14 O13 1.71(5) 2_655 ?
C1 C2 1.490(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.387(10) . ?
C3 C4 1.408(12) . ?
C3 H3A 0.9500 . ?
C4 C5 1.378(11) . ?
C4 H4A 0.9500 . ?
C5 C6 1.398(9) . ?
C5 H5A 0.9500 . ?
C6 C7 1.502(8) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.498(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.526(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.387(9) . ?
C12 C13 1.377(12) . ?
C12 H12A 0.9500 . ?
C13 C14 1.373(14) . ?
C13 H13A 0.9500 . ?
C14 C15 1.388(11) . ?
C14 H14A 0.9500 . ?
C15 C16 1.522(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.504(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.474(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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
O2 Gd1 O5 66.93(13) . . ?
O2 Gd1 O3 76.27(13) . . ?
O5 Gd1 O3 79.75(13) . . ?
O2 Gd1 O1 127.59(14) . . ?
O5 Gd1 O1 156.16(14) . . ?
O3 Gd1 O1 85.67(15) . . ?
O2 Gd1 O7 142.08(15) . . ?
O5 Gd1 O7 85.09(15) . . ?
O3 Gd1 O7 73.86(16) . . ?
O1 Gd1 O7 72.71(16) . . ?
O2 Gd1 O9 75.40(13) . . ?
O5 Gd1 O9 68.45(13) . . ?
O3 Gd1 O9 143.66(13) . . ?
O1 Gd1 O9 130.00(14) . . ?
O7 Gd1 O9 118.66(16) . . ?
O2 Gd1 O8 148.34(15) . . ?
O5 Gd1 O8 93.64(15) . . ?
O3 Gd1 O8 126.56(15) . . ?
O1 Gd1 O8 79.97(17) . . ?
O7 Gd1 O8 52.70(17) . . ?
O9 Gd1 O8 74.19(16) . . ?
O2 Gd1 O10 94.14(15) . . ?
O5 Gd1 O10 120.35(13) . . ?
O3 Gd1 O10 152.74(14) . . ?
O1 Gd1 O10 80.15(14) . . ?
O7 Gd1 O10 122.71(17) . . ?
O9 Gd1 O10 51.94(13) . . ?
O8 Gd1 O10 73.74(16) . . ?
O2 Gd1 N1 64.49(14) . . ?
O5 Gd1 N1 130.12(14) . . ?
O3 Gd1 N1 78.65(15) . . ?
O1 Gd1 N1 63.86(16) . . ?
O7 Gd1 N1 129.71(17) . . ?
O9 Gd1 N1 108.51(15) . . ?
O8 Gd1 N1 134.86(16) . . ?
O10 Gd1 N1 74.22(16) . . ?
O2 Gd1 C17 156.92(17) . . ?
O5 Gd1 C17 90.01(17) . . ?
O3 Gd1 C17 99.6(2) . . ?
O1 Gd1 C17 73.83(19) . . ?
O7 Gd1 C17 25.71(19) . . ?
O9 Gd1 C17 97.6(2) . . ?
O8 Gd1 C17 27.02(19) . . ?
O10 Gd1 C17 98.7(2) . . ?
N1 Gd1 C17 137.68(19) . . ?
O2 Gd1 C19 84.30(18) . . ?
O5 Gd1 C19 94.37(15) . . ?
O3 Gd1 C19 160.49(18) . . ?
O1 Gd1 C19 105.23(17) . . ?
O7 Gd1 C19 124.51(19) . . ?
O9 Gd1 C19 25.93(15) . . ?
O8 Gd1 C19 72.06(19) . . ?
O10 Gd1 C19 26.00(15) . . ?
N1 Gd1 C19 91.51(17) . . ?
C17 Gd1 C19 99.0(2) . . ?
O2 Gd1 Mn1 32.06(9) . . ?
O5 Gd1 Mn1 36.58(9) . . ?
O3 Gd1 Mn1 67.39(9) . . ?
O1 Gd1 Mn1 148.30(12) . . ?
O7 Gd1 Mn1 112.77(12) . . ?
O9 Gd1 Mn1 76.52(10) . . ?
O8 Gd1 Mn1 129.23(12) . . ?
O10 Gd1 Mn1 116.52(11) . . ?
N1 Gd1 Mn1 93.54(11) . . ?
C17 Gd1 Mn1 125.23(15) . . ?
C19 Gd1 Mn1 96.82(14) . . ?
O2 Mn1 O2 174.3(2) 2_755 . ?
O2 Mn1 O4 93.34(17) 2_755 . ?
O2 Mn1 O4 90.85(17) . . ?
O2 Mn1 O4 90.85(17) 2_755 2_755 ?
O2 Mn1 O4 93.33(17) . 2_755 ?
O4 Mn1 O4 85.9(3) . 2_755 ?
O2 Mn1 O5 92.86(16) 2_755 . ?
O2 Mn1 O5 83.01(15) . . ?
O4 Mn1 O5 93.33(17) . . ?
O4 Mn1 O5 176.24(17) 2_755 . ?
O2 Mn1 O5 83.01(15) 2_755 2_755 ?
O2 Mn1 O5 92.86(16) . 2_755 ?
O4 Mn1 O5 176.25(17) . 2_755 ?
O4 Mn1 O5 93.33(17) 2_755 2_755 ?
O5 Mn1 O5 87.7(2) . 2_755 ?
O2 Mn1 Gd1 135.29(12) 2_755 . ?
O2 Mn1 Gd1 41.66(11) . . ?
O4 Mn1 Gd1 81.85(12) . . ?
O4 Mn1 Gd1 132.59(13) 2_755 . ?
O5 Mn1 Gd1 43.66(10) . . ?
O5 Mn1 Gd1 101.34(11) 2_755 . ?
O2 Mn1 Gd1 41.66(11) 2_755 2_755 ?
O2 Mn1 Gd1 135.29(12) . 2_755 ?
O4 Mn1 Gd1 132.59(13) . 2_755 ?
O4 Mn1 Gd1 81.85(12) 2_755 2_755 ?
O5 Mn1 Gd1 101.34(11) . 2_755 ?
O5 Mn1 Gd1 43.66(10) 2_755 2_755 ?
Gd1 Mn1 Gd1 137.15(4) . 2_755 ?
N2 Mn2 N2 140.6(3) . 2_755 ?
N2 Mn2 O9 87.24(17) . 2_755 ?
N2 Mn2 O9 97.27(17) 2_755 2_755 ?
N2 Mn2 O9 97.27(17) . . ?
N2 Mn2 O9 87.24(17) 2_755 . ?
O9 Mn2 O9 166.7(2) 2_755 . ?
N2 Mn2 O6 70.32(14) . . ?
N2 Mn2 O6 70.32(14) 2_755 . ?
O9 Mn2 O6 96.67(11) 2_755 . ?
O9 Mn2 O6 96.67(11) . . ?
N2 Mn2 O5 73.08(16) . . ?
N2 Mn2 O5 144.60(17) 2_755 . ?
O9 Mn2 O5 94.35(15) 2_755 . ?
O9 Mn2 O5 75.14(14) . . ?
O6 Mn2 O5 141.07(10) . . ?
N2 Mn2 O5 144.60(17) . 2_755 ?
N2 Mn2 O5 73.08(16) 2_755 2_755 ?
O9 Mn2 O5 75.14(14) 2_755 2_755 ?
O9 Mn2 O5 94.35(15) . 2_755 ?
O6 Mn2 O5 141.07(10) . 2_755 ?
O5 Mn2 O5 77.85(19) . 2_755 ?
C6 N1 C2 118.6(5) . . ?
C6 N1 Gd1 120.9(4) . . ?
C2 N1 Gd1 120.5(4) . . ?
C15 N2 C11 119.7(6) . . ?
C15 N2 Mn2 123.3(5) . . ?
C11 N2 Mn2 116.6(4) . . ?
O12 N3 O12 101(2) 2_655 . ?
O12 N3 O13 81.7(15) 2_655 2_655 ?
O12 N3 O13 163.9(16) . 2_655 ?
O12 N3 O13 163.9(16) 2_655 . ?
O12 N3 O13 81.7(15) . . ?
O13 N3 O13 100(3) 2_655 . ?
O12 N3 O14 112(2) 2_655 2_655 ?
O12 N3 O14 118(2) . 2_655 ?
O13 N3 O14 47(2) 2_655 2_655 ?
O13 N3 O14 79(2) . 2_655 ?
O12 N3 O14 118(2) 2_655 . ?
O12 N3 O14 112(2) . . ?
O13 N3 O14 79(2) 2_655 . ?
O13 N3 O14 47(2) . . ?
O14 N3 O14 96(4) 2_655 . ?
C1 O1 Gd1 121.2(3) . . ?
C7 O2 Mn1 120.2(4) . . ?
C7 O2 Gd1 125.6(3) . . ?
Mn1 O2 Gd1 106.28(16) . . ?
C8 O3 Gd1 134.5(4) . . ?
C8 O4 Mn1 130.1(4) . . ?
C10 O5 Mn1 120.8(3) . . ?
C10 O5 Mn2 108.7(3) . . ?
Mn1 O5 Mn2 97.22(16) . . ?
C10 O5 Gd1 120.1(3) . . ?
Mn1 O5 Gd1 99.76(14) . . ?
Mn2 O5 Gd1 107.36(14) . . ?
C16 O6 C16 118.1(8) . 2_755 ?
C16 O6 Mn2 121.0(4) . . ?
C16 O6 Mn2 121.0(4) 2_755 . ?
C17 O7 Gd1 94.8(4) . . ?
C17 O8 Gd1 90.7(4) . . ?
C19 O9 Mn2 156.4(4) . . ?
C19 O9 Gd1 94.8(4) . . ?
Mn2 O9 Gd1 108.70(16) . . ?
C19 O10 Gd1 93.4(3) . . ?
N3 O12 O13 50.3(12) . . ?
O14 O13 N3 77(4) . . ?
O14 O13 O12 109(4) . . ?
N3 O13 O12 48.0(12) . . ?
O14 O13 O14 97(4) . 2_655 ?
N3 O13 O14 56(2) . 2_655 ?
O12 O13 O14 87(3) . 2_655 ?
O13 O14 N3 56(3) . . ?
O13 O14 O13 81(4) . 2_655 ?
N3 O14 O13 45(2) . 2_655 ?
O1 C1 C2 110.3(5) . . ?
O1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
O1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N1 C2 C3 123.3(7) . . ?
N1 C2 C1 115.7(5) . . ?
C3 C2 C1 120.9(6) . . ?
C2 C3 C4 116.3(7) . . ?
C2 C3 H3A 121.8 . . ?
C4 C3 H3A 121.8 . . ?
C5 C4 C3 121.0(7) . . ?
C5 C4 H4A 119.5 . . ?
C3 C4 H4A 119.5 . . ?
C4 C5 C6 117.2(7) . . ?
C4 C5 H5A 121.4 . . ?
C6 C5 H5A 121.4 . . ?
N1 C6 C5 123.5(6) . . ?
N1 C6 C7 117.2(5) . . ?
C5 C6 C7 119.4(6) . . ?
O2 C7 C6 111.6(5) . . ?
O2 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
O2 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
O4 C8 O3 125.2(5) . . ?
O4 C8 C9 116.3(6) . . ?
O3 C8 C9 118.5(6) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O5 C10 C11 110.2(5) . . ?
O5 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
O5 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
N2 C11 C12 121.6(6) . . ?
N2 C11 C10 116.2(5) . . ?
C12 C11 C10 122.2(7) . . ?
C13 C12 C11 118.0(8) . . ?
C13 C12 H12A 121.0 . . ?
C11 C12 H12A 121.0 . . ?
C14 C13 C12 120.4(8) . . ?
C14 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
C13 C14 C15 118.9(8) . . ?
C13 C14 H14A 120.5 . . ?
C15 C14 H14A 120.5 . . ?
N2 C15 C14 121.4(8) . . ?
N2 C15 C16 117.1(7) . . ?
C14 C15 C16 121.4(7) . . ?
O6 C16 C15 107.2(6) . . ?
O6 C16 H16A 110.3 . . ?
C15 C16 H16A 110.3 . . ?
O6 C16 H16B 110.3 . . ?
C15 C16 H16B 110.3 . . ?
H16A C16 H16B 108.5 . . ?
O7 C17 O8 121.6(6) . . ?
O7 C17 C18 121.0(8) . . ?
O8 C17 C18 117.3(7) . . ?
O7 C17 Gd1 59.4(4) . . ?
O8 C17 Gd1 62.3(3) . . ?
C18 C17 Gd1 174.9(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O9 C19 O10 119.9(5) . . ?
O9 C19 C20 119.6(6) . . ?
O10 C19 C20 120.5(6) . . ?
O9 C19 Gd1 59.3(3) . . ?
O10 C19 Gd1 60.6(3) . . ?
C20 C19 Gd1 177.9(7) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_refine_diff_density_max         2.199
_refine_diff_density_min         -1.543
_refine_diff_density_rms         0.146

