# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_Compound1
_database_code_depnum_ccdc_archive 'CCDC 1561137'
loop_
_audit_author_name
_audit_author_address
'Itziar Oyarzabal'
;BCMaterials
Spain
;
_audit_update_record             
;
2022-04-27 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H23 Br2 Gd Mn N4 O12, C H3 N, H2 O'
_chemical_formula_sum            'C24 H28 Br2 Gd Mn N5 O13'
_chemical_formula_weight         966.52

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'
Br Br -0.2901 2.4595 '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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   13.5996(4)
_cell_length_b                   15.0087(4)
_cell_length_c                   15.7090(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.7330(10)
_cell_angle_gamma                90
_cell_volume                     3206.14(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      28.70

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_F_000             1880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    5.007
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4380
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1239 before and 0.0588 after correction.
The Ratio of minimum to maximum transmission is 0.5873.
The λ/2 correction factor is 0.00150.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47711
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.391
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.240
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7727
_reflns_number_gt                6641
_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       'Bruker ApexII'
_computing_cell_refinement       'Bruker ApexII'
_computing_data_reduction        'Bruker ApexII'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0331P)²+1.4996P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7727
_refine_ls_number_parameters     422
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0617
_refine_ls_wR_factor_gt          0.0585
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_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
Mn1 Mn 0.48757(3) 0.28922(3) 0.78971(2) 0.00986(8) Uani 1 1 d . . . . .
Gd1 Gd 0.66015(2) 0.17793(2) 0.67497(2) 0.00915(4) Uani 1 1 d . . . . .
Br1A Br 0.62275(2) 0.66948(2) 0.49801(2) 0.01759(7) Uani 1 1 d . . . . .
Br2A Br 0.62832(2) -0.02472(2) 1.14137(2) 0.01709(7) Uani 1 1 d . . . . .
C1A C 0.6454(2) 0.32055(18) 0.51115(17) 0.0148(5) Uani 1 1 d . . . . .
H1A H 0.658063 0.329484 0.452443 0.018 Uiso 1 1 calc R U . . .
C1G C 0.5926(3) 0.1305(2) 0.3711(2) 0.0297(7) Uani 1 1 d . . . . .
C1P C 0.3269(2) 0.1113(2) 0.6230(2) 0.0262(7) Uani 1 1 d . . . . .
H1PA H 0.352722 0.088109 0.570850 0.039 Uiso 1 1 d R U . . .
H1PB H 0.273397 0.151097 0.610310 0.039 Uiso 1 1 d R U . . .
H1PC H 0.303845 0.063007 0.657443 0.039 Uiso 1 1 d R U . . .
C2A C 0.62367(18) 0.39941(17) 0.56044(16) 0.0114(5) Uani 1 1 d . . . . .
C2G C 0.5007(3) 0.1041(3) 0.4102(2) 0.0364(8) Uani 1 1 d . . . . .
H2GA H 0.507806 0.106617 0.470973 0.055 Uiso 1 1 d R U . . .
H2GB H 0.484475 0.044374 0.393180 0.055 Uiso 1 1 d R U . . .
H2GC H 0.449127 0.143811 0.392119 0.055 Uiso 1 1 d R U . . .
C2P C 0.4064(2) 0.16090(18) 0.67020(17) 0.0143(5) Uani 1 1 d . . . . .
C3A C 0.59325(18) 0.39768(17) 0.64691(16) 0.0101(5) Uani 1 1 d . . . . .
C4A C 0.56494(18) 0.47966(17) 0.68460(16) 0.0113(5) Uani 1 1 d . . . . .
C5A C 0.57268(19) 0.55825(17) 0.63844(17) 0.0129(5) Uani 1 1 d . . . . .
H5A H 0.553668 0.612832 0.664047 0.015 Uiso 1 1 calc R U . . .
C6A C 0.60762(19) 0.55889(17) 0.55556(17) 0.0125(5) Uani 1 1 d . . . . .
C7A C 0.63097(18) 0.48084(18) 0.51586(17) 0.0127(5) Uani 1 1 d . . . . .
H7A H 0.652047 0.481327 0.458440 0.015 Uiso 1 1 calc R U . . .
C8A C 0.53025(19) 0.48431(17) 0.77470(17) 0.0132(5) Uani 1 1 d . . . . .
H8AA H 0.517215 0.547320 0.789383 0.016 Uiso 1 1 calc R U . . .
H8AB H 0.583331 0.462557 0.813087 0.016 Uiso 1 1 calc R U . . .
C9A C 0.3605(2) 0.45394(19) 0.72667(17) 0.0164(6) Uani 1 1 d . . . . .
H9AA H 0.299216 0.424016 0.742030 0.025 Uiso 1 1 calc R U . . .
H9AB H 0.380451 0.434470 0.669900 0.025 Uiso 1 1 calc R U . . .
H9AC H 0.350317 0.518576 0.726492 0.025 Uiso 1 1 calc R U . . .
C10A C 0.4018(2) 0.44952(17) 0.87688(16) 0.0129(5) Uani 1 1 d . . . . .
H10A H 0.334434 0.425382 0.882093 0.016 Uiso 1 1 calc R U . . .
H10B H 0.398781 0.514749 0.885828 0.016 Uiso 1 1 calc R U . . .
C11A C 0.4679(2) 0.40799(17) 0.94447(16) 0.0120(5) Uani 1 1 d . . . . .
H11A H 0.533274 0.436970 0.943528 0.014 Uiso 1 1 calc R U . . .
H11B H 0.439315 0.418030 1.001318 0.014 Uiso 1 1 calc R U . . .
C12A C 0.3928(2) 0.26239(18) 0.96332(18) 0.0163(6) Uani 1 1 d . . . . .
H12A H 0.392014 0.267680 1.025491 0.025 Uiso 1 1 calc R U . . .
H12B H 0.396759 0.199364 0.947434 0.025 Uiso 1 1 calc R U . . .
H12C H 0.332432 0.288306 0.939217 0.025 Uiso 1 1 calc R U . . .
C13A C 0.5713(2) 0.28153(18) 0.97426(17) 0.0140(5) Uani 1 1 d . . . . .
H13A H 0.567173 0.297971 1.035140 0.017 Uiso 1 1 calc R U . . .
H13B H 0.627659 0.314068 0.949899 0.017 Uiso 1 1 calc R U . . .
C14A C 0.59034(19) 0.18317(17) 0.96770(17) 0.0119(5) Uani 1 1 d . . . . .
C15A C 0.60726(18) 0.14354(17) 0.88729(16) 0.0106(5) Uani 1 1 d . . . . .
C16A C 0.63139(19) 0.05158(17) 0.88616(17) 0.0120(5) Uani 1 1 d . . . . .
C17A C 0.63485(18) 0.00187(18) 0.96229(17) 0.0128(5) Uani 1 1 d . . . . .
H17A H 0.648528 -0.060168 0.960461 0.015 Uiso 1 1 calc R U . . .
C18A C 0.61861(19) 0.04253(18) 1.03884(17) 0.0140(5) Uani 1 1 d . . . . .
C19A C 0.59621(19) 0.13268(18) 1.04183(17) 0.0137(5) Uani 1 1 d . . . . .
H19A H 0.584740 0.160271 1.095213 0.016 Uiso 1 1 calc R U . . .
C20A C 0.6531(2) 0.00268(18) 0.81010(18) 0.0175(6) Uani 1 1 d . . . . .
H20A H 0.660522 -0.059934 0.816259 0.021 Uiso 1 1 calc R U . . .
N1A N 0.43906(15) 0.43075(15) 0.78997(13) 0.0106(4) Uani 1 1 d . . . . .
N1C N 0.74908(16) 0.03884(15) 0.57230(14) 0.0128(4) Uani 1 1 d . . . . .
N1D N 0.84908(17) 0.25576(16) 0.72112(16) 0.0179(5) Uani 1 1 d . . . . .
N1G N 0.6646(2) 0.1520(3) 0.3412(2) 0.0445(8) Uani 1 1 d . . . . .
N2A N 0.47938(16) 0.31061(14) 0.92973(13) 0.0101(4) Uani 1 1 d . . . . .
O1A O 0.64916(14) 0.24328(13) 0.53687(12) 0.0155(4) Uani 1 1 d . . . . .
O1C O 0.65845(13) 0.05592(13) 0.56429(12) 0.0158(4) Uani 1 1 d . . . . .
O1D O 0.80059(14) 0.28388(13) 0.65639(12) 0.0159(4) Uani 1 1 d . . . . .
O1P O 0.38131(14) 0.21369(13) 0.72915(12) 0.0169(4) Uani 1 1 d . . . . .
O2A O 0.58887(13) 0.32261(11) 0.69170(11) 0.0110(4) Uani 1 1 d . . . . .
O2C O 0.80035(14) 0.09454(13) 0.61617(12) 0.0163(4) Uani 1 1 d . . . . .
O2D O 0.80521(15) 0.20147(14) 0.76938(13) 0.0211(4) Uani 1 1 d . . . . .
O2P O 0.49449(13) 0.14698(13) 0.65006(12) 0.0167(4) Uani 1 1 d . . . . .
O3A O 0.59882(14) 0.19115(12) 0.81624(11) 0.0120(4) Uani 1 1 d . . . . .
O3C O 0.78708(15) -0.02700(13) 0.54058(13) 0.0212(4) Uani 1 1 d . . . . .
O3D O 0.93428(17) 0.28030(18) 0.73521(17) 0.0381(6) Uani 1 1 d . . . . .
O4A O 0.66309(16) 0.03274(13) 0.73779(12) 0.0196(4) Uani 1 1 d . . . . .
O1W O 0.1421(7) 0.1891(4) 0.7282(7) 0.191(4) Uani 1 1 d G . . . .
H1WA H 0.169815 0.211203 0.775386 0.287 Uiso 1 1 d G U . . .
H1WB H 0.081091 0.195157 0.750298 0.287 Uiso 1 1 d G 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
Mn1 O1P 2.060(2) . ?
Mn1 O2A 2.1387(18) . ?
Mn1 O3A 2.1478(18) . ?
Mn1 N1A 2.224(2) . ?
Mn1 N2A 2.227(2) . ?
Mn1 Gd1 3.4141(4) . ?
Gd1 O2P 2.3286(19) . ?
Gd1 O1A 2.3838(19) . ?
Gd1 O3A 2.3890(18) . ?
Gd1 O4A 2.3923(19) . ?
Gd1 O2A 2.3938(17) . ?
Gd1 O2C 2.4698(19) . ?
Gd1 O2D 2.478(2) . ?
Gd1 O1D 2.5051(19) . ?
Gd1 O1C 2.5251(19) . ?
Gd1 N1D 2.906(2) . ?
Gd1 N1C 2.911(2) . ?
Br1A C6A 1.902(2) . ?
Br2A C18A 1.904(3) . ?
C1A O1A 1.229(3) . ?
C1A C2A 1.447(4) . ?
C1G N1G 1.137(5) . ?
C1G C2G 1.455(5) . ?
C1P C2P 1.501(4) . ?
C2A C7A 1.413(4) . ?
C2A C3A 1.425(3) . ?
C2P O2P 1.260(3) . ?
C2P O1P 1.269(3) . ?
C3A O2A 1.330(3) . ?
C3A C4A 1.421(4) . ?
C4A C5A 1.389(4) . ?
C4A C8A 1.499(4) . ?
C5A C6A 1.392(4) . ?
C6A C7A 1.366(4) . ?
C8A N1A 1.500(3) . ?
C9A N1A 1.491(3) . ?
C10A N1A 1.489(3) . ?
C10A C11A 1.516(4) . ?
C11A N2A 1.488(3) . ?
C12A N2A 1.485(3) . ?
C13A N2A 1.490(3) . ?
C13A C14A 1.503(4) . ?
C14A C19A 1.391(4) . ?
C14A C15A 1.418(4) . ?
C15A O3A 1.329(3) . ?
C15A C16A 1.419(4) . ?
C16A C17A 1.410(4) . ?
C16A C20A 1.436(4) . ?
C17A C18A 1.369(4) . ?
C18A C19A 1.388(4) . ?
C20A O4A 1.231(3) . ?
N1C O3C 1.224(3) . ?
N1C O1C 1.264(3) . ?
N1C O2C 1.284(3) . ?
N1D O3D 1.233(3) . ?
N1D O2D 1.267(3) . ?
N1D O1D 1.277(3) . ?

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
O1P Mn1 O2A 104.54(7) . . ?
O1P Mn1 O3A 101.58(8) . . ?
O2A Mn1 O3A 80.89(7) . . ?
O1P Mn1 N1A 108.67(8) . . ?
O2A Mn1 N1A 88.36(7) . . ?
O3A Mn1 N1A 149.58(8) . . ?
O1P Mn1 N2A 119.46(8) . . ?
O2A Mn1 N2A 135.89(8) . . ?
O3A Mn1 N2A 87.20(7) . . ?
N1A Mn1 N2A 80.91(8) . . ?
O1P Mn1 Gd1 88.27(5) . . ?
O2A Mn1 Gd1 44.03(5) . . ?
O3A Mn1 Gd1 43.93(5) . . ?
N1A Mn1 Gd1 132.38(6) . . ?
N2A Mn1 Gd1 129.45(6) . . ?
O2P Gd1 O1A 83.10(7) . . ?
O2P Gd1 O3A 79.87(7) . . ?
O1A Gd1 O3A 142.43(6) . . ?
O2P Gd1 O4A 84.18(7) . . ?
O1A Gd1 O4A 138.65(7) . . ?
O3A Gd1 O4A 72.34(6) . . ?
O2P Gd1 O2A 78.88(7) . . ?
O1A Gd1 O2A 72.90(6) . . ?
O3A Gd1 O2A 71.09(6) . . ?
O4A Gd1 O2A 141.78(6) . . ?
O2P Gd1 O2C 125.87(6) . . ?
O1A Gd1 O2C 84.71(7) . . ?
O3A Gd1 O2C 132.06(6) . . ?
O4A Gd1 O2C 71.57(7) . . ?
O2A Gd1 O2C 144.72(6) . . ?
O2P Gd1 O2D 152.89(7) . . ?
O1A Gd1 O2D 121.75(7) . . ?
O3A Gd1 O2D 73.56(7) . . ?
O4A Gd1 O2D 82.76(7) . . ?
O2A Gd1 O2D 97.20(7) . . ?
O2C Gd1 O2D 71.56(7) . . ?
O2P Gd1 O1D 147.62(7) . . ?
O1A Gd1 O1D 70.84(6) . . ?
O3A Gd1 O1D 109.34(6) . . ?
O4A Gd1 O1D 128.14(7) . . ?
O2A Gd1 O1D 75.37(6) . . ?
O2C Gd1 O1D 71.62(6) . . ?
O2D Gd1 O1D 51.46(6) . . ?
O2P Gd1 O1C 74.88(6) . . ?
O1A Gd1 O1C 70.84(6) . . ?
O3A Gd1 O1C 134.40(6) . . ?
O4A Gd1 O1C 67.88(6) . . ?
O2A Gd1 O1C 137.16(6) . . ?
O2C Gd1 O1C 51.34(6) . . ?
O2D Gd1 O1C 121.04(6) . . ?
O1D Gd1 O1C 112.36(6) . . ?
O2P Gd1 N1D 166.57(7) . . ?
O1A Gd1 N1D 96.12(7) . . ?
O3A Gd1 N1D 93.04(7) . . ?
O4A Gd1 N1D 104.67(7) . . ?
O2A Gd1 N1D 88.05(6) . . ?
O2C Gd1 N1D 67.21(6) . . ?
O2D Gd1 N1D 25.69(7) . . ?
O1D Gd1 N1D 25.96(6) . . ?
O1C Gd1 N1D 117.62(6) . . ?
O2P Gd1 N1C 99.89(6) . . ?
O1A Gd1 N1C 79.19(6) . . ?
O3A Gd1 N1C 136.62(6) . . ?
O4A Gd1 N1C 64.56(6) . . ?
O2A Gd1 N1C 152.03(6) . . ?
O2C Gd1 N1C 25.98(6) . . ?
O2D Gd1 N1C 95.77(7) . . ?
O1D Gd1 N1C 93.89(6) . . ?
O1C Gd1 N1C 25.65(6) . . ?
N1D Gd1 N1C 93.11(6) . . ?
O2P Gd1 Mn1 61.06(5) . . ?
O1A Gd1 Mn1 104.10(5) . . ?
O3A Gd1 Mn1 38.59(4) . . ?
O4A Gd1 Mn1 103.64(5) . . ?
O2A Gd1 Mn1 38.38(4) . . ?
O2C Gd1 Mn1 169.93(5) . . ?
O2D Gd1 Mn1 99.30(5) . . ?
O1D Gd1 Mn1 106.33(4) . . ?
O1C Gd1 Mn1 135.89(4) . . ?
N1D Gd1 Mn1 106.46(5) . . ?
N1C Gd1 Mn1 159.52(4) . . ?
O1A C1A C2A 127.2(2) . . ?
N1G C1G C2G 179.3(4) . . ?
C7A C2A C3A 120.8(2) . . ?
C7A C2A C1A 115.2(2) . . ?
C3A C2A C1A 124.0(2) . . ?
O2P C2P O1P 123.5(3) . . ?
O2P C2P C1P 118.3(3) . . ?
O1P C2P C1P 118.1(2) . . ?
O2A C3A C4A 119.9(2) . . ?
O2A C3A C2A 122.3(2) . . ?
C4A C3A C2A 117.7(2) . . ?
C5A C4A C3A 119.7(2) . . ?
C5A C4A C8A 118.7(2) . . ?
C3A C4A C8A 121.6(2) . . ?
C4A C5A C6A 121.6(2) . . ?
C7A C6A C5A 120.3(2) . . ?
C7A C6A Br1A 120.3(2) . . ?
C5A C6A Br1A 119.4(2) . . ?
C6A C7A C2A 119.8(2) . . ?
C4A C8A N1A 113.4(2) . . ?
N1A C10A C11A 111.0(2) . . ?
N2A C11A C10A 110.9(2) . . ?
N2A C13A C14A 113.6(2) . . ?
C19A C14A C15A 120.6(2) . . ?
C19A C14A C13A 119.1(2) . . ?
C15A C14A C13A 120.2(2) . . ?
O3A C15A C14A 120.6(2) . . ?
O3A C15A C16A 122.0(2) . . ?
C14A C15A C16A 117.3(2) . . ?
C17A C16A C15A 120.6(2) . . ?
C17A C16A C20A 115.5(2) . . ?
C15A C16A C20A 123.9(2) . . ?
C18A C17A C16A 120.3(2) . . ?
C17A C18A C19A 120.2(2) . . ?
C17A C18A Br2A 119.8(2) . . ?
C19A C18A Br2A 120.1(2) . . ?
C18A C19A C14A 120.9(2) . . ?
O4A C20A C16A 127.3(3) . . ?
C10A N1A C9A 108.6(2) . . ?
C10A N1A C8A 109.7(2) . . ?
C9A N1A C8A 110.8(2) . . ?
C10A N1A Mn1 106.66(15) . . ?
C9A N1A Mn1 115.57(16) . . ?
C8A N1A Mn1 105.41(15) . . ?
O3C N1C O1C 122.6(2) . . ?
O3C N1C O2C 121.0(2) . . ?
O1C N1C O2C 116.3(2) . . ?
O3C N1C Gd1 170.11(18) . . ?
O1C N1C Gd1 59.87(12) . . ?
O2C N1C Gd1 57.46(12) . . ?
O3D N1D O2D 122.2(3) . . ?
O3D N1D O1D 121.3(3) . . ?
O2D N1D O1D 116.5(2) . . ?
O3D N1D Gd1 172.2(2) . . ?
O2D N1D Gd1 57.95(13) . . ?
O1D N1D Gd1 59.21(12) . . ?
C12A N2A C11A 109.8(2) . . ?
C12A N2A C13A 110.8(2) . . ?
C11A N2A C13A 107.7(2) . . ?
C12A N2A Mn1 109.31(16) . . ?
C11A N2A Mn1 107.58(15) . . ?
C13A N2A Mn1 111.67(15) . . ?
C1A O1A Gd1 133.58(18) . . ?
N1C O1C Gd1 94.48(14) . . ?
N1D O1D Gd1 94.83(15) . . ?
C2P O1P Mn1 119.13(17) . . ?
C3A O2A Mn1 127.80(16) . . ?
C3A O2A Gd1 133.58(16) . . ?
Mn1 O2A Gd1 97.59(7) . . ?
N1C O2C Gd1 96.56(14) . . ?
N1D O2D Gd1 96.36(15) . . ?
C2P O2P Gd1 147.71(18) . . ?
C15A O3A Mn1 125.77(16) . . ?
C15A O3A Gd1 135.08(16) . . ?
Mn1 O3A Gd1 97.48(7) . . ?
C20A O4A Gd1 135.46(18) . . ?

_refine_diff_density_max         1.085
_refine_diff_density_min         -1.597
_refine_diff_density_rms         0.122

####################################################################### 
# 
# 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_Compound3
_database_code_depnum_ccdc_archive 'CCDC 1561139'
loop_
_audit_author_name
_audit_author_address
'Itziar Oyarzabal'
;BCMaterials
Spain
;
_audit_update_record             
;
2022-04-27 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H41 Dy Mn N6 O14'
_chemical_formula_sum            'C26 H41 Dy Mn N6 O14'
_chemical_formula_weight         879.09

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'
Dy Dy -0.1892 4.4098 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   12.7783(8)
_cell_length_b                   16.8706(11)
_cell_length_c                   15.5190(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.7364(12)
_cell_angle_gamma                90
_cell_volume                     3341.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4239
_cell_measurement_theta_min      2.352
_cell_measurement_theta_max      26.802

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_F_000             1768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    2.671
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6608
_exptl_absorpt_correction_T_max  0.7786
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0587 before and 0.0425 after correction.
The Ratio of minimum to maximum transmission is 0.8487.
The λ/2 correction factor is 0.0015.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Axs APEX automatic diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17668
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.784
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5872
_reflns_number_gt                4936
_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       'Bruker Apex II'
_computing_cell_refinement       'Bruker Apex II'
_computing_data_reduction        'Bruker Apex II'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0361P)²+0.8854P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5872
_refine_ls_number_parameters     445
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0779
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_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
Mn1 Mn 0.88992(5) 0.37222(4) 0.31048(4) 0.01731(16) Uani 1 1 d . . . . .
Dy1 Dy 0.88683(2) 0.24021(2) 0.49757(2) 0.01661(8) Uani 1 1 d . . . . .
C1A C 1.0379(3) 0.0712(2) 0.4226(3) 0.0218(10) Uani 1 1 d . . . . .
H1AA H 1.064307 0.058737 0.367333 0.033 Uiso 1 1 calc R U . . .
H1AB H 0.970562 0.046946 0.427642 0.033 Uiso 1 1 calc R U . . .
H1AC H 1.085519 0.051623 0.467364 0.033 Uiso 1 1 calc R U . . .
C2A C 1.1123(3) 0.1999(3) 0.4049(3) 0.0178(10) Uani 1 1 d . . . . .
C3A C 1.0865(3) 0.2790(3) 0.3862(3) 0.0166(9) Uani 1 1 d . . . . .
C4A C 1.1633(3) 0.3277(2) 0.3540(3) 0.0169(9) Uani 1 1 d . . . . .
C5A C 1.2645(3) 0.2978(3) 0.3471(3) 0.0193(10) Uani 1 1 d . . . . .
H5A H 1.315301 0.330639 0.325132 0.023 Uiso 1 1 calc R U . . .
C6A C 1.2923(3) 0.2219(3) 0.3713(3) 0.0196(10) Uani 1 1 d . . . . .
C8A C 1.4037(3) 0.1940(3) 0.3667(3) 0.0239(11) Uani 1 1 d . . . . .
H8AA H 1.426264 0.200977 0.309065 0.036 Uiso 1 1 calc R U . . .
H8AB H 1.407825 0.138850 0.381913 0.036 Uiso 1 1 calc R U . . .
H8AC H 1.447982 0.224170 0.406093 0.036 Uiso 1 1 calc R U . . .
C7A C 1.2135(3) 0.1718(3) 0.3992(3) 0.0195(10) Uani 1 1 d . . . . .
H7A H 1.229102 0.119528 0.413873 0.023 Uiso 1 1 calc R U . . .
C9A C 1.1365(3) 0.4101(3) 0.3225(3) 0.0198(10) Uani 1 1 d . . . . .
H9AA H 1.115193 0.441701 0.370946 0.024 Uiso 1 1 calc R U . . .
H9AB H 1.198745 0.434362 0.300706 0.024 Uiso 1 1 calc R U . . .
C10A C 1.0440(4) 0.4933(3) 0.2202(3) 0.0291(11) Uani 1 1 d . . . . .
H10A H 1.107888 0.506668 0.193403 0.044 Uiso 1 1 calc R U . . .
H10B H 1.033347 0.529146 0.266949 0.044 Uiso 1 1 calc R U . . .
H10C H 0.986328 0.497216 0.178475 0.044 Uiso 1 1 calc R U . . .
C11A C 1.0754(3) 0.3570(3) 0.1826(3) 0.0203(10) Uani 1 1 d . . . . .
H11A H 1.106484 0.308952 0.206671 0.024 Uiso 1 1 calc R U . . .
H11B H 1.125762 0.381556 0.146140 0.024 Uiso 1 1 calc R U . . .
C12A C 0.9780(4) 0.3365(3) 0.1294(3) 0.0284(11) Uani 1 1 d . . . . .
H12A H 0.951345 0.383840 0.100387 0.034 Uiso 1 1 calc R U . . .
H12B H 0.995123 0.298277 0.085606 0.034 Uiso 1 1 calc R U . . .
C13A C 0.9157(4) 0.2180(3) 0.2051(3) 0.0304(12) Uani 1 1 d . . . . .
H13A H 0.909095 0.186636 0.153510 0.046 Uiso 1 1 calc R U . . .
H13B H 0.865895 0.200009 0.245250 0.046 Uiso 1 1 calc R U . . .
H13C H 0.985281 0.212582 0.230549 0.046 Uiso 1 1 calc R U . . .
C14A C 0.7919(4) 0.3093(3) 0.1349(3) 0.0291(12) Uani 1 1 d . . . . .
H14A H 0.744930 0.268901 0.155193 0.035 Uiso 1 1 calc R U . . .
H14B H 0.801457 0.299707 0.074122 0.035 Uiso 1 1 calc R U . . .
C15A C 0.7432(3) 0.3894(3) 0.1456(3) 0.0258(11) Uani 1 1 d . . . . .
H15A H 0.787394 0.429500 0.121238 0.031 Uiso 1 1 calc R U . . .
H15B H 0.675527 0.390896 0.114520 0.031 Uiso 1 1 calc R U . . .
C16A C 0.7011(4) 0.4915(3) 0.2463(3) 0.0275(11) Uani 1 1 d . . . . .
H16A H 0.756023 0.523935 0.225087 0.041 Uiso 1 1 calc R U . . .
H16B H 0.691763 0.503827 0.305828 0.041 Uiso 1 1 calc R U . . .
H16C H 0.637100 0.501657 0.213249 0.041 Uiso 1 1 calc R U . . .
C17A C 0.6423(3) 0.3572(3) 0.2676(3) 0.0202(10) Uani 1 1 d . . . . .
H17A H 0.659355 0.301930 0.258263 0.024 Uiso 1 1 calc R U . . .
H17B H 0.579282 0.369251 0.232775 0.024 Uiso 1 1 calc R U . . .
C18A C 0.6205(3) 0.3689(3) 0.3614(3) 0.0178(9) Uani 1 1 d . . . . .
C19A C 0.6961(3) 0.3481(2) 0.4248(3) 0.0158(9) Uani 1 1 d . . . . .
C20A C 0.6700(3) 0.3548(2) 0.5112(3) 0.0169(9) Uani 1 1 d . . . . .
C25A C 0.7407(3) 0.3513(3) 0.6577(3) 0.0208(10) Uani 1 1 d . . . . .
H25A H 0.722167 0.406054 0.663850 0.031 Uiso 1 1 calc R U . . .
H25B H 0.805529 0.341017 0.689596 0.031 Uiso 1 1 calc R U . . .
H25C H 0.686537 0.318528 0.679544 0.031 Uiso 1 1 calc R U . . .
C21A C 0.5731(3) 0.3789(2) 0.5348(3) 0.0175(9) Uani 1 1 d . . . . .
H21A H 0.558829 0.382535 0.592896 0.021 Uiso 1 1 calc R U . . .
C22A C 0.4959(3) 0.3981(2) 0.4718(3) 0.0177(9) Uani 1 1 d . . . . .
C24A C 0.3878(3) 0.4212(3) 0.4963(3) 0.0212(10) Uani 1 1 d . . . . .
H24A H 0.352443 0.448215 0.448874 0.032 Uiso 1 1 calc R U . . .
H24B H 0.392710 0.455701 0.545543 0.032 Uiso 1 1 calc R U . . .
H24C H 0.349088 0.374524 0.510218 0.032 Uiso 1 1 calc R U . . .
C23A C 0.5219(3) 0.3939(2) 0.3858(3) 0.0194(10) Uani 1 1 d . . . . .
H23A H 0.471962 0.408188 0.343106 0.023 Uiso 1 1 calc R U . . .
N1A N 1.0510(3) 0.4119(2) 0.2533(2) 0.0187(8) Uani 1 1 d . . . . .
N2A N 0.8950(3) 0.3029(2) 0.1835(2) 0.0242(9) Uani 1 1 d . . . . .
N3A N 0.7295(3) 0.4073(2) 0.2382(2) 0.0194(8) Uani 1 1 d . . . . .
O1A O 1.0280(2) 0.15583(17) 0.43082(18) 0.0199(7) Uani 1 1 d . . . . .
O2A O 0.9875(2) 0.30315(17) 0.39823(17) 0.0171(6) Uani 1 1 d . . . . .
O3A O 0.7922(2) 0.32253(17) 0.40591(17) 0.0176(7) Uani 1 1 d . . . . .
O4A O 0.7525(2) 0.33367(17) 0.56831(17) 0.0185(7) Uani 1 1 d . . . . .
N1E N 1.0473(3) 0.3154(2) 0.6127(2) 0.0215(9) Uani 1 1 d . . . . .
O1E O 1.0582(2) 0.24597(17) 0.58433(19) 0.0227(7) Uani 1 1 d . . . . .
O2E O 0.9638(2) 0.35121(18) 0.58857(19) 0.0229(7) Uani 1 1 d . . . . .
O3E O 1.1145(2) 0.34724(19) 0.6615(2) 0.0304(8) Uani 1 1 d . . . . .
N1D N 0.8748(3) 0.1274(2) 0.6383(2) 0.0207(8) Uani 1 1 d . . . . .
O2D O 0.9041(2) 0.10758(18) 0.56443(18) 0.0240(7) Uani 1 1 d . . . . .
O1D O 0.8580(2) 0.20122(18) 0.64919(18) 0.0228(7) Uani 1 1 d . . . . .
O3D O 0.8630(2) 0.07850(18) 0.69510(19) 0.0259(7) Uani 1 1 d . . . . .
N1C N 0.7202(3) 0.1366(2) 0.4326(2) 0.0259(9) Uani 1 1 d . . . . .
O2C O 0.8060(2) 0.14489(18) 0.39369(19) 0.0240(7) Uani 1 1 d . . . . .
O1C O 0.7119(2) 0.17895(17) 0.49944(18) 0.0228(7) Uani 1 1 d . . . . .
O3C O 0.6524(3) 0.0911(2) 0.4069(2) 0.0423(10) Uani 1 1 d . . . . .
C1M C 0.8677(4) 0.5011(3) 0.4622(3) 0.0273(11) Uani 1 1 d . . . . .
H1MA H 0.793395 0.509644 0.462194 0.041 Uiso 1 1 calc R U . . .
H1MB H 0.903538 0.546587 0.486151 0.041 Uiso 1 1 calc R U . . .
H1MC H 0.885719 0.455202 0.496414 0.041 Uiso 1 1 calc R U . . .
O1M O 0.8978(3) 0.4889(2) 0.3763(2) 0.0260(8) Uani 1 1 d . . . . .
H1M H 0.892(5) 0.526(4) 0.342(4) 0.10(3) Uiso 1 1 d . . . . .


_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
Mn1 O2A 2.146(3) . ?
Mn1 O3A 2.152(3) . ?
Mn1 O1M 2.217(3) . ?
Mn1 N2A 2.295(4) . ?
Mn1 N3A 2.365(3) . ?
Mn1 N1A 2.377(3) . ?
Dy1 O3A 2.291(3) . ?
Dy1 O2A 2.312(3) . ?
Dy1 O1C 2.464(3) . ?
Dy1 O2C 2.468(3) . ?
Dy1 O2D 2.472(3) . ?
Dy1 O1D 2.487(3) . ?
Dy1 O2E 2.517(3) . ?
Dy1 O1E 2.517(3) . ?
Dy1 O1A 2.556(3) . ?
Dy1 O4A 2.611(3) . ?
Dy1 N1C 2.898(4) . ?
Dy1 N1D 2.907(4) . ?
C1A O1A 1.439(5) . ?
C2A O1A 1.384(5) . ?
C2A C7A 1.384(6) . ?
C2A C3A 1.402(6) . ?
C3A O2A 1.351(5) . ?
C3A C4A 1.391(6) . ?
C4A C5A 1.396(6) . ?
C4A C9A 1.508(6) . ?
C5A C6A 1.376(6) . ?
C6A C7A 1.399(6) . ?
C6A C8A 1.505(6) . ?
C9A N1A 1.495(5) . ?
C10A N1A 1.467(5) . ?
C11A N1A 1.481(5) . ?
C11A C12A 1.500(6) . ?
C12A N2A 1.496(5) . ?
C13A N2A 1.492(6) . ?
C14A N2A 1.491(6) . ?
C14A C15A 1.501(7) . ?
C15A N3A 1.487(5) . ?
C16A N3A 1.473(5) . ?
C17A N3A 1.488(5) . ?
C17A C18A 1.507(5) . ?
C18A C19A 1.391(6) . ?
C18A C23A 1.398(6) . ?
C19A O3A 1.348(5) . ?
C19A C20A 1.401(5) . ?
C20A C21A 1.371(6) . ?
C20A O4A 1.391(5) . ?
C25A O4A 1.434(5) . ?
C21A C22A 1.394(6) . ?
C22A C23A 1.392(6) . ?
C22A C24A 1.502(5) . ?
N1E O3E 1.241(4) . ?
N1E O1E 1.260(4) . ?
N1E O2E 1.267(4) . ?
N1D O3D 1.221(4) . ?
N1D O2D 1.268(4) . ?
N1D O1D 1.277(4) . ?
N1C O3C 1.211(5) . ?
N1C O1C 1.268(4) . ?
N1C O2C 1.284(4) . ?
C1M O1M 1.421(5) . ?

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
O2A Mn1 O3A 71.95(10) . . ?
O2A Mn1 O1M 100.23(12) . . ?
O3A Mn1 O1M 92.52(11) . . ?
O2A Mn1 N2A 103.21(12) . . ?
O3A Mn1 N2A 115.69(12) . . ?
O1M Mn1 N2A 147.70(13) . . ?
O2A Mn1 N3A 154.32(11) . . ?
O3A Mn1 N3A 84.59(11) . . ?
O1M Mn1 N3A 90.88(13) . . ?
N2A Mn1 N3A 77.29(12) . . ?
O2A Mn1 N1A 84.41(11) . . ?
O3A Mn1 N1A 155.22(11) . . ?
O1M Mn1 N1A 84.31(12) . . ?
N2A Mn1 N1A 76.26(12) . . ?
N3A Mn1 N1A 119.95(12) . . ?
O3A Dy1 O2A 66.51(9) . . ?
O3A Dy1 O1C 79.01(10) . . ?
O2A Dy1 O1C 137.23(10) . . ?
O3A Dy1 O2C 78.31(10) . . ?
O2A Dy1 O2C 95.30(10) . . ?
O1C Dy1 O2C 51.90(9) . . ?
O3A Dy1 O2D 147.47(10) . . ?
O2A Dy1 O2D 130.87(9) . . ?
O1C Dy1 O2D 71.23(10) . . ?
O2C Dy1 O2D 73.17(10) . . ?
O3A Dy1 O1D 130.55(9) . . ?
O2A Dy1 O1D 149.79(10) . . ?
O1C Dy1 O1D 72.71(10) . . ?
O2C Dy1 O1D 111.68(10) . . ?
O2D Dy1 O1D 51.52(9) . . ?
O3A Dy1 O2E 94.47(10) . . ?
O2A Dy1 O2E 79.49(9) . . ?
O1C Dy1 O2E 129.48(9) . . ?
O2C Dy1 O2E 172.40(10) . . ?
O2D Dy1 O2E 114.41(9) . . ?
O1D Dy1 O2E 74.78(10) . . ?
O3A Dy1 O1E 136.76(10) . . ?
O2A Dy1 O1E 80.89(10) . . ?
O1C Dy1 O1E 140.94(10) . . ?
O2C Dy1 O1E 134.48(10) . . ?
O2D Dy1 O1E 75.68(10) . . ?
O1D Dy1 O1E 70.64(10) . . ?
O2E Dy1 O1E 50.54(9) . . ?
O3A Dy1 O1A 116.59(9) . . ?
O2A Dy1 O1A 63.88(9) . . ?
O1C Dy1 O1A 115.44(9) . . ?
O2C Dy1 O1A 69.75(9) . . ?
O2D Dy1 O1A 67.39(9) . . ?
O1D Dy1 O1A 112.04(9) . . ?
O2E Dy1 O1A 112.16(9) . . ?
O1E Dy1 O1A 68.00(9) . . ?
O3A Dy1 O4A 63.71(9) . . ?
O2A Dy1 O4A 113.62(9) . . ?
O1C Dy1 O4A 68.49(9) . . ?
O2C Dy1 O4A 113.90(9) . . ?
O2D Dy1 O4A 114.67(9) . . ?
O1D Dy1 O4A 68.41(9) . . ?
O2E Dy1 O4A 64.02(9) . . ?
O1E Dy1 O4A 108.92(9) . . ?
O1A Dy1 O4A 176.06(9) . . ?
O3A Dy1 N1C 78.00(10) . . ?
O2A Dy1 N1C 117.87(10) . . ?
O1C Dy1 N1C 25.77(9) . . ?
O2C Dy1 N1C 26.14(9) . . ?
O2D Dy1 N1C 69.49(11) . . ?
O1D Dy1 N1C 91.75(10) . . ?
O2E Dy1 N1C 154.79(10) . . ?
O1E Dy1 N1C 144.63(10) . . ?
O1A Dy1 N1C 92.53(10) . . ?
O4A Dy1 N1C 91.36(10) . . ?
O3A Dy1 N1D 144.91(9) . . ?
O2A Dy1 N1D 148.50(10) . . ?
O1C Dy1 N1D 68.66(10) . . ?
O2C Dy1 N1D 91.64(10) . . ?
O2D Dy1 N1D 25.66(9) . . ?
O1D Dy1 N1D 25.91(9) . . ?
O2E Dy1 N1D 95.67(10) . . ?
O1E Dy1 N1D 72.49(10) . . ?
O1A Dy1 N1D 90.20(9) . . ?
O4A Dy1 N1D 91.16(9) . . ?
N1C Dy1 N1D 78.61(10) . . ?
O1A C2A C7A 125.3(4) . . ?
O1A C2A C3A 113.2(3) . . ?
C7A C2A C3A 121.6(4) . . ?
O2A C3A C4A 123.6(4) . . ?
O2A C3A C2A 118.1(4) . . ?
C4A C3A C2A 118.3(4) . . ?
C3A C4A C5A 119.1(4) . . ?
C3A C4A C9A 120.5(4) . . ?
C5A C4A C9A 120.3(4) . . ?
C6A C5A C4A 122.8(4) . . ?
C5A C6A C7A 117.8(4) . . ?
C5A C6A C8A 120.7(4) . . ?
C7A C6A C8A 121.4(4) . . ?
C2A C7A C6A 120.1(4) . . ?
N1A C9A C4A 113.4(3) . . ?
N1A C11A C12A 110.7(3) . . ?
N2A C12A C11A 111.7(4) . . ?
N2A C14A C15A 111.7(4) . . ?
N3A C15A C14A 111.1(4) . . ?
N3A C17A C18A 113.4(3) . . ?
C19A C18A C23A 119.2(4) . . ?
C19A C18A C17A 119.7(4) . . ?
C23A C18A C17A 120.8(4) . . ?
O3A C19A C18A 122.4(4) . . ?
O3A C19A C20A 119.6(4) . . ?
C18A C19A C20A 118.0(4) . . ?
C21A C20A O4A 124.9(4) . . ?
C21A C20A C19A 122.6(4) . . ?
O4A C20A C19A 112.5(3) . . ?
C20A C21A C22A 119.9(4) . . ?
C23A C22A C21A 117.9(4) . . ?
C23A C22A C24A 121.4(4) . . ?
C21A C22A C24A 120.7(4) . . ?
C22A C23A C18A 122.4(4) . . ?
C10A N1A C11A 109.7(3) . . ?
C10A N1A C9A 107.5(3) . . ?
C11A N1A C9A 110.4(3) . . ?
C10A N1A Mn1 110.8(3) . . ?
C11A N1A Mn1 108.5(2) . . ?
C9A N1A Mn1 110.0(2) . . ?
C14A N2A C13A 109.0(4) . . ?
C14A N2A C12A 108.8(4) . . ?
C13A N2A C12A 111.6(3) . . ?
C14A N2A Mn1 109.7(3) . . ?
C13A N2A Mn1 108.0(3) . . ?
C12A N2A Mn1 109.8(3) . . ?
C16A N3A C15A 108.6(3) . . ?
C16A N3A C17A 109.3(3) . . ?
C15A N3A C17A 107.8(3) . . ?
C16A N3A Mn1 114.4(3) . . ?
C15A N3A Mn1 105.6(2) . . ?
C17A N3A Mn1 110.9(2) . . ?
C2A O1A C1A 115.7(3) . . ?
C2A O1A Dy1 113.1(2) . . ?
C1A O1A Dy1 130.9(2) . . ?
C3A O2A Mn1 126.6(2) . . ?
C3A O2A Dy1 120.5(2) . . ?
Mn1 O2A Dy1 110.36(11) . . ?
C19A O3A Mn1 126.1(2) . . ?
C19A O3A Dy1 121.2(2) . . ?
Mn1 O3A Dy1 110.93(11) . . ?
C20A O4A C25A 116.9(3) . . ?
C20A O4A Dy1 112.3(2) . . ?
C25A O4A Dy1 129.3(2) . . ?
O3E N1E O1E 122.1(4) . . ?
O3E N1E O2E 121.4(4) . . ?
O1E N1E O2E 116.5(4) . . ?
O3E N1E Dy1 179.6(3) . . ?
O1E N1E Dy1 58.2(2) . . ?
O2E N1E Dy1 58.3(2) . . ?
N1E O1E Dy1 96.6(2) . . ?
N1E O2E Dy1 96.4(2) . . ?
O3D N1D O2D 121.8(4) . . ?
O3D N1D O1D 122.4(3) . . ?
O2D N1D O1D 115.8(3) . . ?
O3D N1D Dy1 175.5(3) . . ?
O2D N1D Dy1 57.61(19) . . ?
O1D N1D Dy1 58.36(19) . . ?
N1D O2D Dy1 96.7(2) . . ?
N1D O1D Dy1 95.7(2) . . ?
O3C N1C O1C 122.7(4) . . ?
O3C N1C O2C 121.9(4) . . ?
O1C N1C O2C 115.5(4) . . ?
O3C N1C Dy1 177.7(3) . . ?
O1C N1C Dy1 57.6(2) . . ?
O2C N1C Dy1 57.9(2) . . ?
N1C O2C Dy1 96.0(2) . . ?
N1C O1C Dy1 96.6(2) . . ?
C1M O1M Mn1 123.5(3) . . ?

_refine_diff_density_max         1.262
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.114

####################################################################### 
# 
# 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_Compound6
_database_code_depnum_ccdc_archive 'CCDC 1561142'
loop_
_audit_author_name
_audit_author_address
'Itziar Oyarzabal'
;BCMaterials
Spain
;
_audit_update_record             
;
2022-04-27 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H46 Gd Mn N5 O12, 2 (C2 H3 N)'
_chemical_formula_sum            'C44 H52 Gd Mn N7 O12'
_chemical_formula_weight         1083.11

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'
Gd Gd -0.1653 3.9035 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   13.4699(19)
_cell_length_b                   23.620(3)
_cell_length_c                   14.908(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.7733(16)
_cell_angle_gamma                90
_cell_volume                     4625.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9994
_cell_measurement_theta_min      2.221
_cell_measurement_theta_max      27.921

_exptl_crystal_description       Prismatic
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_F_000             2200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    1.763
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6491
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0495 before and 0.0379 after correction.
The Ratio of minimum to maximum transmission is 0.8705.
The λ/2 correction factor is 0.0015.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Axs APEX automatic diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24490
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.645
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8122
_reflns_number_gt                7558
_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       'Bruker Apex II'
_computing_cell_refinement       'Bruker Apex II'
_computing_data_reduction        'Bruker Apex II'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0291P)²+3.7074P] 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         8122
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_ref         0.0600
_refine_ls_wR_factor_gt          0.0585
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
Mn1 Mn 0.79015(3) 0.01502(2) 0.64516(2) 0.01421(8) Uani 1 1 d . . . . .
Gd1 Gd 0.67608(2) 0.14405(2) 0.67483(2) 0.01413(5) Uani 1 1 d . . . . .
C1A C 0.6312(2) 0.23910(10) 0.48920(18) 0.0298(6) Uani 1 1 d . . . . .
H1AA H 0.690067 0.251606 0.468381 0.045 Uiso 1 1 calc R U . . .
H1AB H 0.624131 0.261137 0.541545 0.045 Uiso 1 1 calc R U . . .
H1AC H 0.571648 0.243790 0.440709 0.045 Uiso 1 1 calc R U . . .
C2A C 0.65513(18) 0.14170(9) 0.44733(16) 0.0158(5) Uani 1 1 d . . . . .
C3A C 0.67091(17) 0.08547(10) 0.47840(16) 0.0161(5) Uani 1 1 d . . . . .
C4A C 0.68183(17) 0.04403(9) 0.41401(16) 0.0159(5) Uani 1 1 d . . . . .
C5A C 0.68179(18) 0.05964(10) 0.32393(16) 0.0185(5) Uani 1 1 d . . . . .
H5A H 0.690120 0.031719 0.282219 0.022 Uiso 1 1 calc R U . . .
C6A C 0.66975(18) 0.11547(10) 0.29422(16) 0.0193(5) Uani 1 1 d . . . . .
C8A C 0.6724(2) 0.13105(11) 0.19648(17) 0.0254(6) Uani 1 1 d . . . . .
H8AA H 0.730339 0.113563 0.180181 0.038 Uiso 1 1 calc R U . . .
H8AB H 0.677418 0.171423 0.191509 0.038 Uiso 1 1 calc R U . . .
H8AC H 0.611280 0.118058 0.155653 0.038 Uiso 1 1 calc R U . . .
C7A C 0.65437(18) 0.15649(10) 0.35709(16) 0.0189(5) Uani 1 1 d . . . . .
H7A H 0.643539 0.193984 0.338414 0.023 Uiso 1 1 calc R U . . .
C9A C 0.68777(18) -0.01706(9) 0.44223(16) 0.0171(5) Uani 1 1 d . . . . .
H9AA H 0.629118 -0.025942 0.467445 0.021 Uiso 1 1 calc R U . . .
H9AB H 0.683755 -0.040254 0.387853 0.021 Uiso 1 1 calc R U . . .
C10A C 0.87097(19) -0.02575(10) 0.46962(17) 0.0222(5) Uani 1 1 d . . . . .
H10A H 0.931626 -0.036160 0.513636 0.033 Uiso 1 1 calc R U . . .
H10B H 0.875876 0.013026 0.451787 0.033 Uiso 1 1 calc R U . . .
H10C H 0.863360 -0.049638 0.416434 0.033 Uiso 1 1 calc R U . . .
C11A C 0.77585(19) -0.09263(9) 0.53876(17) 0.0197(5) Uani 1 1 d . . . . .
H11A H 0.840585 -0.103610 0.577705 0.024 Uiso 1 1 calc R U . . .
H11B H 0.764206 -0.116237 0.484192 0.024 Uiso 1 1 calc R U . . .
C12A C 0.6915(2) -0.10334(10) 0.59015(16) 0.0204(5) Uani 1 1 d . . . . .
H12A H 0.626300 -0.100983 0.546860 0.024 Uiso 1 1 calc R U . . .
H12B H 0.698606 -0.141520 0.614704 0.024 Uiso 1 1 calc R U . . .
C13A C 0.58587(19) -0.04595(11) 0.66698(19) 0.0257(6) Uani 1 1 d . . . . .
H13A H 0.547089 -0.078841 0.675449 0.038 Uiso 1 1 calc R U . . .
H13B H 0.555805 -0.028388 0.609301 0.038 Uiso 1 1 calc R U . . .
H13C H 0.586087 -0.019644 0.716115 0.038 Uiso 1 1 calc R U . . .
C14A C 0.73805(19) -0.08846(10) 0.75773(16) 0.0213(5) Uani 1 1 d . . . . .
H14A H 0.712512 -0.126725 0.759777 0.026 Uiso 1 1 calc R U . . .
H14B H 0.717462 -0.066822 0.805866 0.026 Uiso 1 1 calc R U . . .
C15A C 0.85378(19) -0.09006(10) 0.77632(17) 0.0220(5) Uani 1 1 d . . . . .
H15A H 0.880227 -0.103829 0.838297 0.026 Uiso 1 1 calc R U . . .
H15B H 0.874467 -0.116405 0.733999 0.026 Uiso 1 1 calc R U . . .
C16A C 1.00066(19) -0.04094(11) 0.74587(18) 0.0244(6) Uani 1 1 d . . . . .
H16A H 1.043980 -0.060916 0.795609 0.037 Uiso 1 1 calc R U . . .
H16B H 1.029482 -0.004467 0.738899 0.037 Uiso 1 1 calc R U . . .
H16C H 0.994694 -0.062177 0.690017 0.037 Uiso 1 1 calc R U . . .
C17A C 0.91325(19) -0.00015(10) 0.85325(16) 0.0198(5) Uani 1 1 d . . . . .
H17A H 0.948223 0.034681 0.844813 0.024 Uiso 1 1 calc R U . . .
H17B H 0.957902 -0.021481 0.901464 0.024 Uiso 1 1 calc R U . . .
C18A C 0.81869(19) 0.01501(9) 0.88643(16) 0.0178(5) Uani 1 1 d . . . . .
C19A C 0.74598(18) 0.05007(9) 0.83268(16) 0.0165(5) Uani 1 1 d . . . . .
C20A C 0.66161(19) 0.06701(10) 0.86573(16) 0.0186(5) Uani 1 1 d . . . . .
C25A C 0.5046(2) 0.11996(13) 0.8325(2) 0.0322(7) Uani 1 1 d . . . . .
H25A H 0.464393 0.086926 0.836785 0.048 Uiso 1 1 calc R U . . .
H25B H 0.466730 0.145326 0.787327 0.048 Uiso 1 1 calc R U . . .
H25C H 0.521173 0.138598 0.891168 0.048 Uiso 1 1 calc R U . . .
C21A C 0.6466(2) 0.04850(10) 0.94999(17) 0.0215(5) Uani 1 1 d . . . . .
H21A H 0.589607 0.060140 0.970760 0.026 Uiso 1 1 calc R U . . .
C22A C 0.7179(2) 0.01214(10) 1.00348(16) 0.0223(5) Uani 1 1 d . . . . .
C24A C 0.7011(2) -0.01080(11) 1.09384(17) 0.0300(6) Uani 1 1 d . . . . .
H24A H 0.688212 -0.050765 1.088208 0.045 Uiso 1 1 calc R U . . .
H24B H 0.643645 0.007867 1.109079 0.045 Uiso 1 1 calc R U . . .
H24C H 0.760597 -0.004034 1.141498 0.045 Uiso 1 1 calc R U . . .
C23A C 0.8034(2) -0.00363(10) 0.97141(16) 0.0207(5) Uani 1 1 d . . . . .
H23A H 0.851671 -0.027159 1.007414 0.025 Uiso 1 1 calc R U . . .
N1A N 0.78169(15) -0.03264(8) 0.51120(13) 0.0160(4) Uani 1 1 d . . . . .
N2A N 0.69171(15) -0.06287(8) 0.66712(13) 0.0182(4) Uani 1 1 d . . . . .
N3A N 0.89848(15) -0.03364(8) 0.76605(13) 0.0178(4) Uani 1 1 d . . . . .
O1A O 0.64275(13) 0.18015(7) 0.51471(11) 0.0186(4) Uani 1 1 d . . . . .
O2A O 0.67437(12) 0.07304(6) 0.56700(10) 0.0153(3) Uani 1 1 d . . . . .
O3A O 0.75396(12) 0.06711(6) 0.74841(10) 0.0166(3) Uani 1 1 d . . . . .
O4A O 0.59713(12) 0.10347(7) 0.80595(11) 0.0203(4) Uani 1 1 d . . . . .
N1C N 0.78489(16) 0.23235(9) 0.79175(15) 0.0235(5) Uani 1 1 d . . . . .
O1C O 0.76892(15) 0.18388(7) 0.82243(12) 0.0279(4) Uani 1 1 d . . . . .
O2C O 0.73544(13) 0.24426(7) 0.71149(12) 0.0233(4) Uani 1 1 d . . . . .
O3C O 0.84517(16) 0.26541(8) 0.83762(13) 0.0350(5) Uani 1 1 d . . . . .
N1D N 0.46429(16) 0.17598(9) 0.61129(14) 0.0204(4) Uani 1 1 d . . . . .
O1D O 0.52966(13) 0.20929(7) 0.66050(11) 0.0212(4) Uani 1 1 d . . . . .
O2D O 0.49165(13) 0.12470(7) 0.60767(11) 0.0210(4) Uani 1 1 d . . . . .
O3D O 0.38133(14) 0.19316(8) 0.57061(13) 0.0307(4) Uani 1 1 d . . . . .
C1P C 1.08578(18) 0.16533(9) 0.68076(17) 0.0178(5) Uani 1 1 d . . . . .
C2P C 1.0926(2) 0.14489(9) 0.77219(17) 0.0207(5) Uani 1 1 d . . . . .
H2P H 1.038792 0.124372 0.785598 0.025 Uiso 1 1 calc R U . . .
C3P C 1.1766(2) 0.15497(11) 0.83992(18) 0.0251(6) Uani 1 1 d . . . . .
H3P H 1.180168 0.140836 0.898767 0.030 Uiso 1 1 calc R U . . .
C4P C 1.2590(2) 0.18701(11) 0.82110(19) 0.0263(6) Uani 1 1 d . . . . .
H4P H 1.316484 0.193173 0.867682 0.032 Uiso 1 1 calc R U . . .
C5P C 1.25501(19) 0.20859(10) 0.73661(18) 0.0242(6) Uani 1 1 d . . . . .
H5P H 1.309072 0.230131 0.726026 0.029 Uiso 1 1 calc R U . . .
C6P C 1.16855(18) 0.19873(10) 0.66304(17) 0.0196(5) Uani 1 1 d . . . . .
C7P C 1.16271(18) 0.22050(10) 0.57498(17) 0.0207(5) Uani 1 1 d . . . . .
H7P H 1.214408 0.244040 0.564694 0.025 Uiso 1 1 calc R U . . .
C8P C 1.08172(18) 0.20792(9) 0.50233(17) 0.0189(5) Uani 1 1 d . . . . .
C9P C 1.0787(2) 0.22679(10) 0.41035(18) 0.0249(6) Uani 1 1 d . . . . .
H9P H 1.130626 0.249849 0.399172 0.030 Uiso 1 1 calc R U . . .
C10P C 1.0022(2) 0.21177(11) 0.33981(18) 0.0268(6) Uani 1 1 d . . . . .
H10P H 1.002219 0.224146 0.280596 0.032 Uiso 1 1 calc R U . . .
C11P C 0.9210(2) 0.17694(11) 0.35550(18) 0.0249(6) Uani 1 1 d . . . . .
H11P H 0.868704 0.166635 0.306334 0.030 Uiso 1 1 calc R U . . .
C12P C 0.91964(19) 0.15871(10) 0.44174(17) 0.0206(5) Uani 1 1 d . . . . .
H12P H 0.865658 0.136598 0.450994 0.025 Uiso 1 1 calc R U . . .
C13P C 0.99992(18) 0.17304(9) 0.51836(16) 0.0173(5) Uani 1 1 d . . . . .
C14P C 1.00198(18) 0.15378(9) 0.60816(16) 0.0164(5) Uani 1 1 d . . . . .
C15P C 0.91094(18) 0.12252(10) 0.62734(15) 0.0163(5) Uani 1 1 d . . . . .
O1P O 0.91244(12) 0.06917(6) 0.62557(11) 0.0178(3) Uani 1 1 d . . . . .
O2P O 0.83970(13) 0.15305(7) 0.64279(11) 0.0182(4) Uani 1 1 d . . . . .
C1E C -0.0485(2) 0.13835(10) 0.99735(18) 0.0248(6) Uani 1 1 d . . . . .
C2E C -0.1344(2) 0.16126(13) 1.03313(19) 0.0351(7) Uani 1 1 d . . . . .
H2EA H -0.194475 0.139311 1.009530 0.053 Uiso 1 1 calc R U . . .
H2EB H -0.146284 0.199943 1.013988 0.053 Uiso 1 1 calc R U . . .
H2EC H -0.118154 0.159399 1.099086 0.053 Uiso 1 1 calc R U . . .
N1E N 0.0171(2) 0.11944(11) 0.97344(17) 0.0365(6) Uani 1 1 d . . . . .
C1F C 0.9167(2) 0.33632(15) 0.5808(2) 0.0416(8) Uani 1 1 d . . . . .
C2F C 0.9366(2) 0.29273(12) 0.6507(2) 0.0416(8) Uani 1 1 d . . . . .
H2FA H 1.000548 0.274886 0.650426 0.062 Uiso 1 1 calc R U . . .
H2FB H 0.883216 0.264989 0.638062 0.062 Uiso 1 1 calc R U . . .
H2FC H 0.939169 0.309394 0.709882 0.062 Uiso 1 1 calc R U . . .
N1F N 0.9042(3) 0.37063(17) 0.5262(2) 0.0758(11) Uani 1 1 d . . . . .


_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
Mn1 O3A 2.1102(16) . ?
Mn1 O1P 2.1557(16) . ?
Mn1 O2A 2.2055(16) . ?
Mn1 N1A 2.2734(19) . ?
Mn1 N2A 2.333(2) . ?
Mn1 N3A 2.3529(19) . ?
Mn1 Gd1 3.4850(5) . ?
Gd1 O3A 2.2578(16) . ?
Gd1 O2A 2.3199(15) . ?
Gd1 O2P 2.3656(17) . ?
Gd1 O1C 2.4645(17) . ?
Gd1 O1D 2.4745(17) . ?
Gd1 O1A 2.4806(16) . ?
Gd1 O2D 2.5066(17) . ?
Gd1 O2C 2.5192(17) . ?
Gd1 O4A 2.6058(16) . ?
Gd1 N1C 2.899(2) . ?
Gd1 N1D 2.900(2) . ?
C1A O1A 1.443(3) . ?
C2A C7A 1.388(3) . ?
C2A O1A 1.391(3) . ?
C2A C3A 1.407(3) . ?
C3A O2A 1.344(3) . ?
C3A C4A 1.401(3) . ?
C4A C5A 1.392(3) . ?
C4A C9A 1.500(3) . ?
C5A C6A 1.389(3) . ?
C6A C7A 1.395(3) . ?
C6A C8A 1.511(3) . ?
C9A N1A 1.489(3) . ?
C10A N1A 1.479(3) . ?
C11A N1A 1.482(3) . ?
C11A C12A 1.525(3) . ?
C12A N2A 1.493(3) . ?
C13A N2A 1.480(3) . ?
C14A N2A 1.486(3) . ?
C14A C15A 1.522(4) . ?
C15A N3A 1.484(3) . ?
C16A N3A 1.482(3) . ?
C17A N3A 1.497(3) . ?
C17A C18A 1.508(3) . ?
C18A C19A 1.393(3) . ?
C18A C23A 1.399(3) . ?
C19A O3A 1.346(3) . ?
C19A C20A 1.394(3) . ?
C20A C21A 1.387(3) . ?
C20A O4A 1.396(3) . ?
C25A O4A 1.442(3) . ?
C21A C22A 1.400(4) . ?
C22A C23A 1.392(4) . ?
C22A C24A 1.515(3) . ?
N1C O3C 1.221(3) . ?
N1C O2C 1.266(3) . ?
N1C O1C 1.269(3) . ?
N1D O3D 1.217(3) . ?
N1D O2D 1.271(3) . ?
N1D O1D 1.283(3) . ?
C1P C14P 1.407(3) . ?
C1P C2P 1.430(3) . ?
C1P C6P 1.437(3) . ?
C2P C3P 1.361(4) . ?
C3P C4P 1.421(4) . ?
C4P C5P 1.349(4) . ?
C5P C6P 1.431(3) . ?
C6P C7P 1.396(3) . ?
C7P C8P 1.389(3) . ?
C8P C9P 1.434(3) . ?
C8P C13P 1.438(3) . ?
C9P C10P 1.347(4) . ?
C10P C11P 1.428(4) . ?
C11P C12P 1.360(3) . ?
C12P C13P 1.429(3) . ?
C13P C14P 1.408(3) . ?
C14P C15P 1.512(3) . ?
C15P O1P 1.261(3) . ?
C15P O2P 1.262(3) . ?
C1E N1E 1.117(4) . ?
C1E C2E 1.479(4) . ?
C1F N1F 1.134(5) . ?
C1F C2F 1.447(5) . ?

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
O3A Mn1 O1P 93.42(6) . . ?
O3A Mn1 O2A 76.86(6) . . ?
O1P Mn1 O2A 91.84(6) . . ?
O3A Mn1 N1A 162.71(7) . . ?
O1P Mn1 N1A 93.79(6) . . ?
O2A Mn1 N1A 87.21(6) . . ?
O3A Mn1 N2A 97.31(7) . . ?
O1P Mn1 N2A 164.15(7) . . ?
O2A Mn1 N2A 101.93(7) . . ?
N1A Mn1 N2A 79.23(7) . . ?
O3A Mn1 N3A 86.00(7) . . ?
O1P Mn1 N3A 91.75(7) . . ?
O2A Mn1 N3A 162.67(6) . . ?
N1A Mn1 N3A 109.46(7) . . ?
N2A Mn1 N3A 77.45(7) . . ?
O3A Mn1 Gd1 38.56(4) . . ?
O1P Mn1 Gd1 82.53(4) . . ?
O2A Mn1 Gd1 40.85(4) . . ?
N1A Mn1 Gd1 127.35(5) . . ?
N2A Mn1 Gd1 113.05(5) . . ?
N3A Mn1 Gd1 123.10(5) . . ?
O3A Gd1 O2A 71.77(5) . . ?
O3A Gd1 O2P 79.45(6) . . ?
O2A Gd1 O2P 77.99(5) . . ?
O3A Gd1 O1C 77.52(6) . . ?
O2A Gd1 O1C 145.09(6) . . ?
O2P Gd1 O1C 80.48(6) . . ?
O3A Gd1 O1D 144.98(6) . . ?
O2A Gd1 O1D 120.31(5) . . ?
O2P Gd1 O1D 133.39(5) . . ?
O1C Gd1 O1D 94.41(6) . . ?
O3A Gd1 O1A 135.24(5) . . ?
O2A Gd1 O1A 67.02(5) . . ?
O2P Gd1 O1A 75.72(6) . . ?
O1C Gd1 O1A 132.55(6) . . ?
O1D Gd1 O1A 74.43(5) . . ?
O3A Gd1 O2D 111.12(6) . . ?
O2A Gd1 O2D 74.59(5) . . ?
O2P Gd1 O2D 145.19(6) . . ?
O1C Gd1 O2D 133.53(6) . . ?
O1D Gd1 O2D 51.57(5) . . ?
O1A Gd1 O2D 74.08(6) . . ?
O3A Gd1 O2C 124.04(6) . . ?
O2A Gd1 O2C 141.59(5) . . ?
O2P Gd1 O2C 72.20(6) . . ?
O1C Gd1 O2C 51.22(6) . . ?
O1D Gd1 O2C 69.05(5) . . ?
O1A Gd1 O2C 82.36(5) . . ?
O2D Gd1 O2C 119.80(5) . . ?
O3A Gd1 O4A 64.04(5) . . ?
O2A Gd1 O4A 108.10(5) . . ?
O2P Gd1 O4A 137.52(5) . . ?
O1C Gd1 O4A 71.42(6) . . ?
O1D Gd1 O4A 81.03(5) . . ?
O1A Gd1 O4A 146.23(5) . . ?
O2D Gd1 O4A 72.53(5) . . ?
O2C Gd1 O4A 110.21(5) . . ?
O3A Gd1 N1C 99.67(6) . . ?
O2A Gd1 N1C 149.65(6) . . ?
O2P Gd1 N1C 71.77(6) . . ?
O1C Gd1 N1C 25.76(6) . . ?
O1D Gd1 N1C 83.76(6) . . ?
O1A Gd1 N1C 106.93(6) . . ?
O2D Gd1 N1C 134.10(6) . . ?
O2C Gd1 N1C 25.82(6) . . ?
O4A Gd1 N1C 92.84(6) . . ?
O3A Gd1 N1D 133.30(6) . . ?
O2A Gd1 N1D 95.93(5) . . ?
O2P Gd1 N1D 143.50(6) . . ?
O1C Gd1 N1D 117.44(6) . . ?
O1D Gd1 N1D 26.12(5) . . ?
O1A Gd1 N1D 68.94(6) . . ?
O2D Gd1 N1D 25.90(5) . . ?
O2C Gd1 N1D 93.94(6) . . ?
O4A Gd1 N1D 78.79(5) . . ?
N1C Gd1 N1D 109.84(6) . . ?
O3A Gd1 Mn1 35.63(4) . . ?
O2A Gd1 Mn1 38.45(4) . . ?
O2P Gd1 Mn1 66.19(4) . . ?
O1C Gd1 Mn1 107.23(4) . . ?
O1D Gd1 Mn1 154.02(4) . . ?
O1A Gd1 Mn1 99.76(4) . . ?
O2D Gd1 Mn1 102.45(4) . . ?
O2C Gd1 Mn1 136.17(4) . . ?
O4A Gd1 Mn1 92.18(4) . . ?
N1C Gd1 Mn1 121.79(4) . . ?
N1D Gd1 Mn1 127.98(4) . . ?
C7A C2A O1A 124.0(2) . . ?
C7A C2A C3A 121.7(2) . . ?
O1A C2A C3A 114.3(2) . . ?
O2A C3A C4A 122.3(2) . . ?
O2A C3A C2A 120.0(2) . . ?
C4A C3A C2A 117.7(2) . . ?
C5A C4A C3A 119.9(2) . . ?
C5A C4A C9A 120.9(2) . . ?
C3A C4A C9A 119.1(2) . . ?
C6A C5A C4A 122.3(2) . . ?
C5A C6A C7A 118.0(2) . . ?
C5A C6A C8A 120.8(2) . . ?
C7A C6A C8A 121.2(2) . . ?
C2A C7A C6A 120.4(2) . . ?
N1A C9A C4A 114.58(19) . . ?
N1A C11A C12A 112.89(19) . . ?
N2A C12A C11A 113.90(19) . . ?
N2A C14A C15A 112.5(2) . . ?
N3A C15A C14A 112.43(19) . . ?
N3A C17A C18A 116.78(19) . . ?
C19A C18A C23A 118.9(2) . . ?
C19A C18A C17A 119.3(2) . . ?
C23A C18A C17A 121.7(2) . . ?
O3A C19A C18A 121.6(2) . . ?
O3A C19A C20A 118.9(2) . . ?
C18A C19A C20A 119.5(2) . . ?
C21A C20A C19A 121.6(2) . . ?
C21A C20A O4A 125.3(2) . . ?
C19A C20A O4A 113.1(2) . . ?
C20A C21A C22A 119.3(2) . . ?
C23A C22A C21A 119.0(2) . . ?
C23A C22A C24A 120.5(2) . . ?
C21A C22A C24A 120.4(2) . . ?
C22A C23A C18A 121.7(2) . . ?
C10A N1A C11A 108.63(18) . . ?
C10A N1A C9A 109.19(18) . . ?
C11A N1A C9A 109.79(18) . . ?
C10A N1A Mn1 115.23(15) . . ?
C11A N1A Mn1 103.02(13) . . ?
C9A N1A Mn1 110.73(13) . . ?
C13A N2A C14A 108.78(19) . . ?
C13A N2A C12A 109.51(19) . . ?
C14A N2A C12A 111.55(19) . . ?
C13A N2A Mn1 111.35(15) . . ?
C14A N2A Mn1 108.11(14) . . ?
C12A N2A Mn1 107.54(14) . . ?
C16A N3A C15A 109.43(19) . . ?
C16A N3A C17A 106.66(18) . . ?
C15A N3A C17A 111.34(18) . . ?
C16A N3A Mn1 110.35(14) . . ?
C15A N3A Mn1 108.70(14) . . ?
C17A N3A Mn1 110.36(13) . . ?
C2A O1A C1A 117.57(18) . . ?
C2A O1A Gd1 116.45(13) . . ?
C1A O1A Gd1 124.85(14) . . ?
C3A O2A Mn1 121.45(13) . . ?
C3A O2A Gd1 121.07(13) . . ?
Mn1 O2A Gd1 100.70(6) . . ?
C19A O3A Mn1 125.84(14) . . ?
C19A O3A Gd1 124.73(14) . . ?
Mn1 O3A Gd1 105.80(6) . . ?
C20A O4A C25A 116.40(18) . . ?
C20A O4A Gd1 113.98(13) . . ?
C25A O4A Gd1 128.86(14) . . ?
O3C N1C O2C 122.2(2) . . ?
O3C N1C O1C 121.3(2) . . ?
O2C N1C O1C 116.5(2) . . ?
O3C N1C Gd1 169.05(17) . . ?
O2C N1C Gd1 60.07(11) . . ?
O1C N1C Gd1 57.60(11) . . ?
N1C O1C Gd1 96.63(13) . . ?
N1C O2C Gd1 94.11(13) . . ?
O3D N1D O2D 122.7(2) . . ?
O3D N1D O1D 121.2(2) . . ?
O2D N1D O1D 116.09(19) . . ?
O3D N1D Gd1 167.94(16) . . ?
O2D N1D Gd1 59.49(11) . . ?
O1D N1D Gd1 58.10(11) . . ?
N1D O1D Gd1 95.78(13) . . ?
N1D O2D Gd1 94.61(13) . . ?
C14P C1P C2P 122.7(2) . . ?
C14P C1P C6P 119.2(2) . . ?
C2P C1P C6P 118.1(2) . . ?
C3P C2P C1P 121.1(2) . . ?
C2P C3P C4P 120.3(2) . . ?
C5P C4P C3P 120.9(2) . . ?
C4P C5P C6P 120.8(2) . . ?
C7P C6P C5P 121.9(2) . . ?
C7P C6P C1P 119.4(2) . . ?
C5P C6P C1P 118.8(2) . . ?
C8P C7P C6P 121.7(2) . . ?
C7P C8P C9P 122.0(2) . . ?
C7P C8P C13P 119.4(2) . . ?
C9P C8P C13P 118.5(2) . . ?
C10P C9P C8P 121.3(2) . . ?
C9P C10P C11P 120.3(2) . . ?
C12P C11P C10P 120.5(2) . . ?
C11P C12P C13P 121.0(2) . . ?
C14P C13P C12P 122.4(2) . . ?
C14P C13P C8P 119.2(2) . . ?
C12P C13P C8P 118.4(2) . . ?
C1P C14P C13P 120.8(2) . . ?
C1P C14P C15P 119.7(2) . . ?
C13P C14P C15P 119.4(2) . . ?
O1P C15P O2P 126.3(2) . . ?
O1P C15P C14P 117.8(2) . . ?
O2P C15P C14P 115.9(2) . . ?
C15P O1P Mn1 125.03(15) . . ?
C15P O2P Gd1 139.97(15) . . ?
N1E C1E C2E 177.0(3) . . ?
N1F C1F C2F 177.9(4) . . ?

_refine_diff_density_max         0.940
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_Compound2
_database_code_depnum_ccdc_archive 'CCDC 1561138'
loop_
_audit_author_name
_audit_author_address
'Itziar Oyarzabal'
;BCMaterials
Spain
;
_audit_update_record             
;
2022-04-27 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H23 Br2 Dy Mn N4 O12, C H3 N, H2 O'
_chemical_formula_sum            'C24 H28 Br2 Dy Mn N5 O13'
_chemical_formula_weight         971.77

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'
Br Br -0.2901 2.4595 '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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   13.5722(2)
_cell_length_b                   14.9625(2)
_cell_length_c                   15.7042(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.4760(10)
_cell_angle_gamma                90
_cell_volume                     3189.01(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13593
_cell_measurement_theta_min      1.8710
_cell_measurement_theta_max      28.0360

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.024
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3983
_exptl_crystal_size_mid          0.2628
_exptl_crystal_size_min          0.0840
_exptl_absorpt_coefficient_mu    5.297
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.40951
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24435
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.880
_diffrn_reflns_theta_max         26.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6600
_reflns_number_gt                5979
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0209P)²+3.3600P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6600
_refine_ls_number_parameters     422
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0572
_refine_ls_wR_factor_gt          0.0550
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_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
Dy1 Dy 0.34159(2) 0.67686(2) 0.32457(2) 0.01044(5) Uani 1 1 d . . . . .
Br1A Br 0.37699(3) 1.16864(2) 0.50305(2) 0.01840(8) Uani 1 1 d . . . . .
Br2A Br 0.36989(2) 0.47428(2) -0.14041(2) 0.01759(8) Uani 1 1 d . . . . .
Mn1 Mn 0.51347(4) 0.78887(3) 0.20993(3) 0.01135(10) Uani 1 1 d . . . . .
O2P O 0.50478(16) 0.64583(14) 0.35010(13) 0.0171(5) Uani 1 1 d . . . . .
O1A O 0.35000(17) 0.74081(14) 0.46138(13) 0.0156(5) Uani 1 1 d . . . . .
O3C O 0.21326(17) 0.47330(14) 0.45938(14) 0.0208(5) Uani 1 1 d . . . . .
O3A O 0.40243(17) 0.69028(13) 0.18451(13) 0.0137(5) Uani 1 1 d . . . . .
O2A O 0.41111(16) 0.82129(13) 0.30815(13) 0.0122(4) Uani 1 1 d . . . . .
O4A O 0.33893(18) 0.53218(14) 0.26365(13) 0.0194(5) Uani 1 1 d . . . . .
O1C O 0.34312(16) 0.55522(14) 0.43529(13) 0.0158(5) Uani 1 1 d . . . . .
O1P O 0.61856(17) 0.71333(15) 0.27124(14) 0.0179(5) Uani 1 1 d . . . . .
O1D O 0.20176(17) 0.78183(14) 0.34187(14) 0.0172(5) Uani 1 1 d . . . . .
O2D O 0.19915(18) 0.69783(15) 0.23016(14) 0.0211(5) Uani 1 1 d . . . . .
N1A N 0.56102(19) 0.93155(16) 0.20949(15) 0.0113(5) Uani 1 1 d . . . . .
N2A N 0.52058(19) 0.81037(16) 0.07023(16) 0.0116(5) Uani 1 1 d . . . . .
N1D N 0.1544(2) 0.75331(18) 0.27714(18) 0.0198(6) Uani 1 1 d . . . . .
N1C N 0.2523(2) 0.53934(17) 0.42733(16) 0.0147(6) Uani 1 1 d . . . . .
O2C O 0.20210(16) 0.59484(14) 0.38303(14) 0.0173(5) Uani 1 1 d . . . . .
O3D O 0.06942(19) 0.77792(19) 0.26182(18) 0.0363(7) Uani 1 1 d . . . . .
C2P C 0.5927(2) 0.6598(2) 0.3300(2) 0.0156(7) Uani 1 1 d . . . . .
C1A C 0.3542(2) 0.8183(2) 0.4878(2) 0.0155(7) Uani 1 1 d . . . . .
H1A H 0.341856 0.826669 0.546736 0.019 Uiso 1 1 calc R U . . .
C11A C 0.5315(2) 0.90827(19) 0.05552(19) 0.0133(6) Uani 1 1 d . . . . .
H11A H 0.465816 0.937026 0.057084 0.016 Uiso 1 1 calc R U . . .
H11B H 0.559661 0.918559 -0.001589 0.016 Uiso 1 1 calc R U . . .
C14A C 0.4097(2) 0.68266(19) 0.03320(19) 0.0126(6) Uani 1 1 d . . . . .
C17A C 0.3646(2) 0.5005(2) 0.03870(19) 0.0138(6) Uani 1 1 d . . . . .
H17A H 0.350070 0.438400 0.040603 0.017 Uiso 1 1 calc R U . . .
C3A C 0.4061(2) 0.89652(19) 0.35271(18) 0.0105(6) Uani 1 1 d . . . . .
C6A C 0.3919(2) 1.0578(2) 0.44487(19) 0.0134(6) Uani 1 1 d . . . . .
C16A C 0.3693(2) 0.5505(2) 0.11479(19) 0.0122(6) Uani 1 1 d . . . . .
C10A C 0.5977(2) 0.9501(2) 0.12237(19) 0.0148(7) Uani 1 1 d . . . . .
H10A H 0.665226 0.925959 0.116699 0.018 Uiso 1 1 calc R U . . .
H10B H 0.600572 1.015483 0.113210 0.018 Uiso 1 1 calc R U . . .
C7A C 0.3688(2) 0.9791(2) 0.48425(19) 0.0129(6) Uani 1 1 d . . . . .
H7A H 0.348071 0.979146 0.541893 0.015 Uiso 1 1 calc R U . . .
C4A C 0.4341(2) 0.9791(2) 0.31589(19) 0.0124(6) Uani 1 1 d . . . . .
C9A C 0.6389(2) 0.9553(2) 0.27202(19) 0.0164(7) Uani 1 1 d . . . . .
H9AA H 0.618567 0.936600 0.329052 0.025 Uiso 1 1 calc R U . . .
H9AB H 0.649342 1.020076 0.271379 0.025 Uiso 1 1 calc R U . . .
H9AC H 0.700287 0.924861 0.257031 0.025 Uiso 1 1 calc R U . . .
C15A C 0.3937(2) 0.6425(2) 0.11355(19) 0.0116(6) Uani 1 1 d . . . . .
C5A C 0.4263(2) 1.0580(2) 0.36186(19) 0.0133(6) Uani 1 1 d . . . . .
H5A H 0.444757 1.112879 0.336135 0.016 Uiso 1 1 calc R U . . .
C20A C 0.3478(3) 0.5011(2) 0.1911(2) 0.0177(7) Uani 1 1 d . . . . .
H20A H 0.339621 0.438305 0.185135 0.021 Uiso 1 1 calc R U . . .
C13A C 0.4280(2) 0.7814(2) 0.02647(19) 0.0140(7) Uani 1 1 d . . . . .
H13A H 0.431466 0.798065 -0.034436 0.017 Uiso 1 1 calc R U . . .
H13B H 0.371628 0.813796 0.051587 0.017 Uiso 1 1 calc R U . . .
C2A C 0.3758(2) 0.8981(2) 0.43924(18) 0.0119(6) Uani 1 1 d . . . . .
C18A C 0.3808(2) 0.5412(2) -0.03746(19) 0.0134(6) Uani 1 1 d . . . . .
C8A C 0.4690(2) 0.9844(2) 0.22517(19) 0.0141(7) Uani 1 1 d . . . . .
H8AA H 0.416068 0.962155 0.186921 0.017 Uiso 1 1 calc R U . . .
H8AB H 0.481317 1.047754 0.210596 0.017 Uiso 1 1 calc R U . . .
C19A C 0.4029(2) 0.6322(2) -0.04104(19) 0.0152(7) Uani 1 1 d . . . . .
H19A H 0.413483 0.659876 -0.094618 0.018 Uiso 1 1 calc R U . . .
C1P C 0.6724(3) 0.6103(2) 0.3777(2) 0.0246(8) Uani 1 1 d . . . . .
H1PA H 0.647575 0.591545 0.433358 0.037 Uiso 1 1 calc R U . . .
H1PB H 0.729536 0.649545 0.385845 0.037 Uiso 1 1 calc R U . . .
H1PC H 0.692062 0.557481 0.345059 0.037 Uiso 1 1 calc R U . . .
C12A C 0.6068(2) 0.7622(2) 0.0349(2) 0.0172(7) Uani 1 1 d . . . . .
H12A H 0.667488 0.786171 0.060280 0.026 Uiso 1 1 calc R U . . .
H12B H 0.608281 0.770306 -0.026967 0.026 Uiso 1 1 calc R U . . .
H12C H 0.601433 0.698413 0.048201 0.026 Uiso 1 1 calc R U . . .
N1G N 0.3334(3) 0.6560(3) 0.6586(2) 0.0401(9) Uani 1 1 d . . . . .
C1G C 0.4057(3) 0.6329(3) 0.6291(2) 0.0285(9) Uani 1 1 d . . . . .
C2G C 0.4976(3) 0.6049(3) 0.5902(3) 0.0347(9) Uani 1 1 d . . . . .
H2GA H 0.492173 0.610973 0.528213 0.052 Uiso 1 1 calc R U . . .
H2GB H 0.510882 0.542419 0.604878 0.052 Uiso 1 1 calc R U . . .
H2GC H 0.551520 0.642611 0.611377 0.052 Uiso 1 1 calc R U . . .
O1W O 0.8653(7) 0.6928(5) 0.2834(5) 0.149(3) Uani 1 1 d G . . . .
H1WA H 0.833892 0.691994 0.235776 0.224 Uiso 1 1 d G U . . .
H1WB H 0.906346 0.730288 0.263538 0.224 Uiso 1 1 d G 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 O2P 2.295(2) . ?
Dy1 O1A 2.354(2) . ?
Dy1 O3A 2.364(2) . ?
Dy1 O4A 2.367(2) . ?
Dy1 O2A 2.373(2) . ?
Dy1 O2C 2.442(2) . ?
Dy1 O2D 2.447(2) . ?
Dy1 O1D 2.480(2) . ?
Dy1 O1C 2.517(2) . ?
Dy1 N1D 2.879(3) . ?
Dy1 N1C 2.888(3) . ?
Dy1 Mn1 3.4002(5) . ?
Br1A C6A 1.905(3) . ?
Br2A C18A 1.906(3) . ?
Mn1 O1P 2.053(2) . ?
Mn1 O2A 2.140(2) . ?
Mn1 O3A 2.144(2) . ?
Mn1 N2A 2.220(2) . ?
Mn1 N1A 2.230(2) . ?
O2P C2P 1.255(4) . ?
O1A C1A 1.233(4) . ?
O3C N1C 1.231(3) . ?
O3A C15A 1.329(3) . ?
O2A C3A 1.327(3) . ?
O4A C20A 1.238(4) . ?
O1C N1C 1.261(3) . ?
O1P C2P 1.273(4) . ?
O1D N1D 1.272(3) . ?
O2D N1D 1.269(4) . ?
N1A C9A 1.480(4) . ?
N1A C10A 1.486(4) . ?
N1A C8A 1.500(4) . ?
N2A C12A 1.485(4) . ?
N2A C11A 1.491(4) . ?
N2A C13A 1.492(4) . ?
N1D O3D 1.232(4) . ?
N1C O2C 1.276(3) . ?
C2P C1P 1.506(4) . ?
C1A C2A 1.447(4) . ?
C11A C10A 1.512(4) . ?
C14A C19A 1.392(4) . ?
C14A C15A 1.416(4) . ?
C14A C13A 1.502(4) . ?
C17A C18A 1.362(4) . ?
C17A C16A 1.411(4) . ?
C3A C4A 1.417(4) . ?
C3A C2A 1.424(4) . ?
C6A C7A 1.368(4) . ?
C6A C5A 1.388(4) . ?
C16A C15A 1.416(4) . ?
C16A C20A 1.440(4) . ?
C7A C2A 1.407(4) . ?
C4A C5A 1.388(4) . ?
C4A C8A 1.507(4) . ?
C18A C19A 1.395(4) . ?
N1G C1G 1.141(5) . ?
C1G C2G 1.454(6) . ?

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
O2P Dy1 O1A 83.30(8) . . ?
O2P Dy1 O3A 80.54(8) . . ?
O1A Dy1 O3A 143.13(7) . . ?
O2P Dy1 O4A 84.09(8) . . ?
O1A Dy1 O4A 137.83(7) . . ?
O3A Dy1 O4A 72.90(7) . . ?
O2P Dy1 O2A 79.58(8) . . ?
O1A Dy1 O2A 73.30(7) . . ?
O3A Dy1 O2A 71.30(7) . . ?
O4A Dy1 O2A 142.54(7) . . ?
O2P Dy1 O2C 125.64(7) . . ?
O1A Dy1 O2C 83.86(7) . . ?
O3A Dy1 O2C 132.09(7) . . ?
O4A Dy1 O2C 71.52(8) . . ?
O2A Dy1 O2C 143.98(7) . . ?
O2P Dy1 O2D 152.67(8) . . ?
O1A Dy1 O2D 122.21(8) . . ?
O3A Dy1 O2D 72.89(8) . . ?
O4A Dy1 O2D 82.13(8) . . ?
O2A Dy1 O2D 97.49(8) . . ?
O2C Dy1 O2D 71.40(8) . . ?
O2P Dy1 O1D 147.91(7) . . ?
O1A Dy1 O1D 70.97(7) . . ?
O3A Dy1 O1D 108.76(7) . . ?
O4A Dy1 O1D 127.91(8) . . ?
O2A Dy1 O1D 74.96(7) . . ?
O2C Dy1 O1D 71.38(7) . . ?
O2D Dy1 O1D 51.95(7) . . ?
O2P Dy1 O1C 74.37(7) . . ?
O1A Dy1 O1C 70.32(7) . . ?
O3A Dy1 O1C 134.68(7) . . ?
O4A Dy1 O1C 67.54(7) . . ?
O2A Dy1 O1C 137.10(7) . . ?
O2C Dy1 O1C 51.60(7) . . ?
O2D Dy1 O1C 120.88(7) . . ?
O1D Dy1 O1C 112.59(7) . . ?
O2P Dy1 N1D 166.91(8) . . ?
O1A Dy1 N1D 96.35(8) . . ?
O3A Dy1 N1D 92.29(8) . . ?
O4A Dy1 N1D 104.38(8) . . ?
O2A Dy1 N1D 87.76(7) . . ?
O2C Dy1 N1D 67.14(7) . . ?
O2D Dy1 N1D 25.98(7) . . ?
O1D Dy1 N1D 26.13(7) . . ?
O1C Dy1 N1D 117.92(7) . . ?
O2P Dy1 N1C 99.62(8) . . ?
O1A Dy1 N1C 78.28(7) . . ?
O3A Dy1 N1C 137.04(7) . . ?
O4A Dy1 N1C 64.48(7) . . ?
O2A Dy1 N1C 151.49(7) . . ?
O2C Dy1 N1C 26.03(7) . . ?
O2D Dy1 N1C 95.55(8) . . ?
O1D Dy1 N1C 93.72(7) . . ?
O1C Dy1 N1C 25.83(7) . . ?
N1D Dy1 N1C 93.09(8) . . ?
O2P Dy1 Mn1 61.76(5) . . ?
O1A Dy1 Mn1 104.75(5) . . ?
O3A Dy1 Mn1 38.66(5) . . ?
O4A Dy1 Mn1 104.18(6) . . ?
O2A Dy1 Mn1 38.60(5) . . ?
O2C Dy1 Mn1 169.83(5) . . ?
O2D Dy1 Mn1 99.09(6) . . ?
O1D Dy1 Mn1 105.95(5) . . ?
O1C Dy1 Mn1 136.09(5) . . ?
N1D Dy1 Mn1 105.97(5) . . ?
N1C Dy1 Mn1 160.06(5) . . ?
O1P Mn1 O2A 103.85(9) . . ?
O1P Mn1 O3A 101.13(9) . . ?
O2A Mn1 O3A 80.25(8) . . ?
O1P Mn1 N2A 120.49(9) . . ?
O2A Mn1 N2A 135.49(9) . . ?
O3A Mn1 N2A 87.25(9) . . ?
O1P Mn1 N1A 109.18(9) . . ?
O2A Mn1 N1A 88.56(8) . . ?
O3A Mn1 N1A 149.43(9) . . ?
N2A Mn1 N1A 80.99(9) . . ?
O1P Mn1 Dy1 87.55(6) . . ?
O2A Mn1 Dy1 43.76(5) . . ?
O3A Mn1 Dy1 43.54(6) . . ?
N2A Mn1 Dy1 129.07(7) . . ?
N1A Mn1 Dy1 132.32(7) . . ?
C2P O2P Dy1 147.2(2) . . ?
C1A O1A Dy1 133.7(2) . . ?
C15A O3A Mn1 125.76(19) . . ?
C15A O3A Dy1 134.84(19) . . ?
Mn1 O3A Dy1 97.80(8) . . ?
C3A O2A Mn1 127.48(19) . . ?
C3A O2A Dy1 133.85(19) . . ?
Mn1 O2A Dy1 97.64(8) . . ?
C20A O4A Dy1 135.6(2) . . ?
N1C O1C Dy1 93.74(16) . . ?
C2P O1P Mn1 119.5(2) . . ?
N1D O1D Dy1 94.71(17) . . ?
N1D O2D Dy1 96.38(17) . . ?
C9A N1A C10A 108.9(2) . . ?
C9A N1A C8A 110.8(2) . . ?
C10A N1A C8A 109.8(2) . . ?
C9A N1A Mn1 115.64(18) . . ?
C10A N1A Mn1 106.29(17) . . ?
C8A N1A Mn1 105.22(18) . . ?
C12A N2A C11A 109.8(2) . . ?
C12A N2A C13A 110.5(2) . . ?
C11A N2A C13A 107.4(2) . . ?
C12A N2A Mn1 109.84(19) . . ?
C11A N2A Mn1 107.50(17) . . ?
C13A N2A Mn1 111.70(18) . . ?
O3D N1D O2D 122.2(3) . . ?
O3D N1D O1D 121.4(3) . . ?
O2D N1D O1D 116.3(3) . . ?
O3D N1D Dy1 172.6(2) . . ?
O2D N1D Dy1 57.64(15) . . ?
O1D N1D Dy1 59.16(15) . . ?
O3C N1C O1C 122.3(3) . . ?
O3C N1C O2C 121.1(3) . . ?
O1C N1C O2C 116.6(2) . . ?
O3C N1C Dy1 169.9(2) . . ?
O1C N1C Dy1 60.43(14) . . ?
O2C N1C Dy1 57.08(14) . . ?
N1C O2C Dy1 96.90(17) . . ?
O2P C2P O1P 123.7(3) . . ?
O2P C2P C1P 118.2(3) . . ?
O1P C2P C1P 118.0(3) . . ?
O1A C1A C2A 127.4(3) . . ?
N2A C11A C10A 111.0(2) . . ?
C19A C14A C15A 120.4(3) . . ?
C19A C14A C13A 119.0(3) . . ?
C15A C14A C13A 120.4(3) . . ?
C18A C17A C16A 120.0(3) . . ?
O2A C3A C4A 120.6(3) . . ?
O2A C3A C2A 122.3(3) . . ?
C4A C3A C2A 117.1(3) . . ?
C7A C6A C5A 120.4(3) . . ?
C7A C6A Br1A 120.5(2) . . ?
C5A C6A Br1A 119.1(2) . . ?
C17A C16A C15A 120.9(3) . . ?
C17A C16A C20A 115.1(3) . . ?
C15A C16A C20A 124.0(3) . . ?
N1A C10A C11A 111.1(2) . . ?
C6A C7A C2A 119.9(3) . . ?
C5A C4A C3A 120.5(3) . . ?
C5A C4A C8A 118.2(3) . . ?
C3A C4A C8A 121.3(3) . . ?
O3A C15A C16A 122.1(3) . . ?
O3A C15A C14A 120.4(3) . . ?
C16A C15A C14A 117.5(3) . . ?
C6A C5A C4A 121.0(3) . . ?
O4A C20A C16A 126.5(3) . . ?
N2A C13A C14A 113.1(3) . . ?
C7A C2A C3A 121.0(3) . . ?
C7A C2A C1A 115.5(3) . . ?
C3A C2A C1A 123.4(3) . . ?
C17A C18A C19A 120.5(3) . . ?
C17A C18A Br2A 119.9(2) . . ?
C19A C18A Br2A 119.6(2) . . ?
N1A C8A C4A 113.3(2) . . ?
C14A C19A C18A 120.6(3) . . ?
N1G C1G C2G 178.9(4) . . ?

_refine_diff_density_max         0.897
_refine_diff_density_min         -0.976
_refine_diff_density_rms         0.105

####################################################################### 
# 
# 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_Compound_5
_database_code_depnum_ccdc_archive 'CCDC 1561141'
loop_
_audit_author_name
_audit_author_address
'Itziar Oyarzabal'
;BCMaterials
Spain
;
_audit_update_record             
;
2022-04-27 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H40 Dy Mn N5 O12'
_chemical_formula_sum            'C27 H40 Dy Mn N5 O12'
_chemical_formula_weight         844.08

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'
Dy Dy -0.1892 4.4098 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   11.3886(6)
_cell_length_b                   14.6602(7)
_cell_length_c                   20.2613(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.593(2)
_cell_angle_gamma                90
_cell_volume                     3313.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9448
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      28.67

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    2.685
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6260
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1239 before and 0.0588 after correction.
The Ratio of minimum to maximum transmission is 0.5873.
The λ/2 correction factor is 0.00150.
;
_exptl_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  'Bruker Axs APEX automatic diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52453
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.294
_diffrn_reflns_theta_max         28.762
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8548
_reflns_number_gt                6793
_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       'Bruker Apex II'
_computing_cell_refinement       'Bruker Apex II'
_computing_data_reduction        'Bruker Apex II'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0230P)²+2.3121P] 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         8548
_refine_ls_number_parameters     421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0592
_refine_ls_wR_factor_gt          0.0551
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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 0.90515(2) 0.62849(2) 0.19947(2) 0.01135(4) Uani 1 1 d . . . . .
Mn1 Mn 1.13427(3) 0.50853(3) 0.30114(2) 0.00906(8) Uani 1 1 d . . . . .
O1D O 0.84917(18) 0.74305(15) 0.11027(11) 0.0209(5) Uani 1 1 d . . . . .
O2C O 0.72624(17) 0.53564(14) 0.15646(11) 0.0202(5) Uani 1 1 d . . . . .
O1P O 1.00375(17) 0.49335(14) 0.36107(10) 0.0167(4) Uani 1 1 d . . . . .
N1C N 0.6530(2) 0.59242(18) 0.17380(13) 0.0185(5) Uani 1 1 d . . . . .
O2D O 1.03856(17) 0.71316(14) 0.13780(11) 0.0206(5) Uani 1 1 d . . . . .
O3C O 0.54832(19) 0.57276(18) 0.17230(14) 0.0340(6) Uani 1 1 d . . . . .
C2P C 0.8959(3) 0.5209(2) 0.34622(16) 0.0188(6) Uani 1 1 d . . . . .
O1C O 0.69514(18) 0.67028(15) 0.19218(12) 0.0231(5) Uani 1 1 d . . . . .
O2P O 0.85190(18) 0.56767(14) 0.29482(11) 0.0185(4) Uani 1 1 d . . . . .
O3D O 0.9765(2) 0.82231(17) 0.06590(12) 0.0332(6) Uani 1 1 d . . . . .
N1D N 0.9556(2) 0.76124(17) 0.10327(13) 0.0200(6) Uani 1 1 d . . . . .
C24A C 0.8564(3) 0.5618(2) 0.01602(15) 0.0225(7) Uani 1 1 d . . . . .
H24A H 0.892835 0.527914 -0.016387 0.034 Uiso 1 1 calc R U . . .
H24B H 0.865767 0.627446 0.009365 0.034 Uiso 1 1 calc R U . . .
H24C H 0.770926 0.546843 0.009151 0.034 Uiso 1 1 calc R U . . .
O4A O 0.91468(17) 0.53729(13) 0.08361(10) 0.0154(4) Uani 1 1 d . . . . .
C20A C 0.9146(2) 0.44541(19) 0.09994(15) 0.0131(5) Uani 1 1 d . . . . .
C19A C 0.9675(2) 0.42745(18) 0.16733(14) 0.0107(5) Uani 1 1 d . . . . .
O3A O 1.01041(15) 0.49887(12) 0.20689(9) 0.0104(4) Uani 1 1 d . . . . .
C18A C 0.9701(2) 0.33752(18) 0.19054(14) 0.0108(5) Uani 1 1 d . . . . .
C4AA C 0.9195(2) 0.26842(19) 0.14590(15) 0.0151(6) Uani 1 1 d . . . . .
H4AA H 0.921549 0.207260 0.161590 0.018 Uiso 1 1 calc R U . . .
C22A C 0.8667(2) 0.2870(2) 0.07952(16) 0.0180(6) Uani 1 1 d . . . . .
C23A C 0.8093(3) 0.2119(2) 0.03317(18) 0.0296(8) Uani 1 1 d . . . . .
H23A H 0.723337 0.224038 0.018957 0.044 Uiso 1 1 calc R U . . .
H23B H 0.821161 0.153404 0.056938 0.044 Uiso 1 1 calc R U . . .
H23C H 0.846235 0.209583 -0.006530 0.044 Uiso 1 1 calc R U . . .
C21A C 0.8653(2) 0.3769(2) 0.05599(14) 0.0175(6) Uani 1 1 d . . . . .
H21A H 0.830784 0.390766 0.010401 0.021 Uiso 1 1 calc R U . . .
C17A C 1.0175(2) 0.31399(18) 0.26340(14) 0.0132(5) Uani 1 1 d . . . . .
H17A H 0.960896 0.337748 0.290461 0.016 Uiso 1 1 calc R U . . .
H17B H 1.019239 0.246750 0.268016 0.016 Uiso 1 1 calc R U . . .
N3A N 1.1394(2) 0.35001(14) 0.29229(12) 0.0112(5) Uani 1 1 d . . . . .
C16A C 1.1756(3) 0.3110(2) 0.36061(15) 0.0204(7) Uani 1 1 d . . . . .
H16A H 1.173435 0.244277 0.357830 0.031 Uiso 1 1 calc R U . . .
H16B H 1.120277 0.331877 0.388762 0.031 Uiso 1 1 calc R U . . .
H16C H 1.257121 0.331023 0.380540 0.031 Uiso 1 1 calc R U . . .
C15A C 1.2262(2) 0.3254(2) 0.25015(15) 0.0161(6) Uani 1 1 d . . . . .
H15A H 1.188013 0.332390 0.202017 0.019 Uiso 1 1 calc R U . . .
H15B H 1.249699 0.260674 0.258036 0.019 Uiso 1 1 calc R U . . .
C14A C 1.3371(2) 0.3852(2) 0.26620(16) 0.0188(6) Uani 1 1 d . . . . .
H14A H 1.380644 0.372352 0.312660 0.023 Uiso 1 1 calc R U . . .
H14B H 1.390933 0.370172 0.235016 0.023 Uiso 1 1 calc R U . . .
N2A N 1.30637(19) 0.48340(16) 0.26010(12) 0.0138(5) Uani 1 1 d . . . . .
C13A C 1.2853(3) 0.5122(2) 0.18847(15) 0.0240(7) Uani 1 1 d . . . . .
H13A H 1.262321 0.576735 0.185001 0.036 Uiso 1 1 calc R U . . .
H13B H 1.220820 0.475338 0.162046 0.036 Uiso 1 1 calc R U . . .
H13C H 1.358847 0.503642 0.171070 0.036 Uiso 1 1 calc R U . . .
C12A C 1.4037(2) 0.5381(2) 0.30141(16) 0.0175(6) Uani 1 1 d . . . . .
H12A H 1.395396 0.602687 0.286915 0.021 Uiso 1 1 calc R U . . .
H12B H 1.482252 0.515668 0.294437 0.021 Uiso 1 1 calc R U . . .
C11A C 1.3988(2) 0.53153(19) 0.37593(15) 0.0169(6) Uani 1 1 d . . . . .
H11A H 1.413277 0.467576 0.391087 0.020 Uiso 1 1 calc R U . . .
H11B H 1.463160 0.569692 0.402398 0.020 Uiso 1 1 calc R U . . .
N1A N 1.2820(2) 0.56180(15) 0.38882(12) 0.0124(5) Uani 1 1 d . . . . .
C10A C 1.2645(3) 0.5280(2) 0.45490(15) 0.0208(7) Uani 1 1 d . . . . .
H10A H 1.330405 0.549506 0.490316 0.031 Uiso 1 1 calc R U . . .
H10B H 1.263316 0.461207 0.454593 0.031 Uiso 1 1 calc R U . . .
H10C H 1.188282 0.551048 0.463609 0.031 Uiso 1 1 calc R U . . .
C9A C 1.2827(2) 0.66283(19) 0.39067(15) 0.0137(6) Uani 1 1 d . . . . .
H9AA H 1.312313 0.685610 0.351023 0.016 Uiso 1 1 calc R U . . .
H9AB H 1.340088 0.682905 0.431456 0.016 Uiso 1 1 calc R U . . .
C4A C 1.1617(2) 0.70673(18) 0.39099(15) 0.0141(6) Uani 1 1 d . . . . .
C3A C 1.0738(2) 0.70452(18) 0.33186(14) 0.0120(5) Uani 1 1 d . . . . .
O2A O 1.08148(16) 0.65163(12) 0.27857(10) 0.0111(4) Uani 1 1 d . . . . .
C2A C 0.9747(2) 0.76258(19) 0.32918(15) 0.0143(6) Uani 1 1 d . . . . .
O1A O 0.89901(16) 0.76515(13) 0.26576(10) 0.0147(4) Uani 1 1 d . . . . .
C1A C 0.8146(3) 0.8403(2) 0.25328(18) 0.0224(7) Uani 1 1 d . . . . .
H1AA H 0.754366 0.833132 0.281293 0.034 Uiso 1 1 calc R U . . .
H1AB H 0.774939 0.840672 0.205640 0.034 Uiso 1 1 calc R U . . .
H1AC H 0.857474 0.898029 0.264471 0.034 Uiso 1 1 calc R U . . .
C7A C 0.9564(3) 0.8127(2) 0.38384(17) 0.0206(7) Uani 1 1 d . . . . .
H7A H 0.887621 0.850432 0.380108 0.025 Uiso 1 1 calc R U . . .
C6A C 1.0394(3) 0.8077(2) 0.44475(17) 0.0234(7) Uani 1 1 d . . . . .
C8A C 1.0169(3) 0.8571(3) 0.5066(2) 0.0381(9) Uani 1 1 d . . . . .
H8AA H 0.940257 0.889547 0.495511 0.057 Uiso 1 1 calc R U . . .
H8AB H 1.014305 0.812815 0.542525 0.057 Uiso 1 1 calc R U . . .
H8AC H 1.081668 0.900926 0.521880 0.057 Uiso 1 1 calc R U . . .
C5A C 1.1423(3) 0.7563(2) 0.44688(16) 0.0191(6) Uani 1 1 d . . . . .
H5A H 1.201262 0.754737 0.487359 0.023 Uiso 1 1 calc R U . . .
C1P C 0.8171(3) 0.4961(3) 0.39429(18) 0.0320(8) Uani 1 1 d . . . . .
H1PA H 0.863059 0.460094 0.431434 0.048 Uiso 1 1 calc R U . . .
H1PB H 0.787662 0.551782 0.412245 0.048 Uiso 1 1 calc R U . . .
H1PC H 0.748942 0.460093 0.370686 0.048 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 O3A 2.2356(18) . ?
Dy1 O2P 2.317(2) . ?
Dy1 O2A 2.3287(18) . ?
Dy1 O1A 2.4208(19) . ?
Dy1 O1C 2.445(2) . ?
Dy1 O1D 2.456(2) . ?
Dy1 O2C 2.460(2) . ?
Dy1 O2D 2.485(2) . ?
Dy1 O4A 2.723(2) . ?
Dy1 N1C 2.862(2) . ?
Dy1 N1D 2.893(3) . ?
Dy1 Mn1 3.4619(4) . ?
Mn1 O1P 2.112(2) . ?
Mn1 O3A 2.1387(18) . ?
Mn1 O2A 2.2049(18) . ?
Mn1 N2A 2.307(2) . ?
Mn1 N1A 2.323(2) . ?
Mn1 N3A 2.332(2) . ?
O1D N1D 1.277(3) . ?
O2C N1C 1.276(3) . ?
O1P C2P 1.270(3) . ?
N1C O3C 1.221(3) . ?
N1C O1C 1.265(3) . ?
O2D N1D 1.270(3) . ?
C2P O2P 1.263(4) . ?
C2P C1P 1.496(4) . ?
O3D N1D 1.226(3) . ?
C24A O4A 1.442(3) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
O4A C20A 1.387(3) . ?
C20A C21A 1.384(4) . ?
C20A C19A 1.402(4) . ?
C19A O3A 1.349(3) . ?
C19A C18A 1.398(4) . ?
C18A C4AA 1.402(4) . ?
C18A C17A 1.507(4) . ?
C4AA C22A 1.386(4) . ?
C4AA H4AA 0.9500 . ?
C22A C21A 1.401(4) . ?
C22A C23A 1.508(4) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C21A H21A 0.9500 . ?
C17A N3A 1.490(3) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
N3A C15A 1.475(4) . ?
N3A C16A 1.478(4) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C15A C14A 1.519(4) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C14A N2A 1.480(4) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
N2A C12A 1.483(3) . ?
N2A C13A 1.484(4) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C12A C11A 1.525(4) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C11A N1A 1.475(4) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
N1A C10A 1.478(4) . ?
N1A C9A 1.482(3) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C9A C4A 1.522(4) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C4A C3A 1.398(4) . ?
C4A C5A 1.400(4) . ?
C3A O2A 1.346(3) . ?
C3A C2A 1.407(4) . ?
C2A C7A 1.379(4) . ?
C2A O1A 1.396(3) . ?
O1A C1A 1.451(3) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C7A C6A 1.397(4) . ?
C7A H7A 0.9500 . ?
C6A C5A 1.386(4) . ?
C6A C8A 1.514(4) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C5A H5A 0.9500 . ?
C1P H1PA 0.9800 . ?
C1P H1PB 0.9800 . ?
C1P H1PC 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
O3A Dy1 O2P 81.00(7) . . ?
O3A Dy1 O2A 72.60(6) . . ?
O2P Dy1 O2A 79.41(7) . . ?
O3A Dy1 O1A 137.82(6) . . ?
O2P Dy1 O1A 79.29(7) . . ?
O2A Dy1 O1A 67.33(6) . . ?
O3A Dy1 O1C 136.22(7) . . ?
O2P Dy1 O1C 74.33(7) . . ?
O2A Dy1 O1C 134.67(7) . . ?
O1A Dy1 O1C 71.89(7) . . ?
O3A Dy1 O1D 133.41(7) . . ?
O2P Dy1 O1D 143.54(7) . . ?
O2A Dy1 O1D 117.86(7) . . ?
O1A Dy1 O1D 79.05(7) . . ?
O1C Dy1 O1D 71.22(7) . . ?
O3A Dy1 O2C 87.03(7) . . ?
O2P Dy1 O2C 75.25(7) . . ?
O2A Dy1 O2C 149.63(7) . . ?
O1A Dy1 O2C 122.71(7) . . ?
O1C Dy1 O2C 52.16(7) . . ?
O1D Dy1 O2C 92.51(7) . . ?
O3A Dy1 O2D 94.85(7) . . ?
O2P Dy1 O2D 154.26(7) . . ?
O2A Dy1 O2D 75.13(6) . . ?
O1A Dy1 O2D 87.38(7) . . ?
O1C Dy1 O2D 122.29(7) . . ?
O1D Dy1 O2D 51.89(6) . . ?
O2C Dy1 O2D 130.17(7) . . ?
O3A Dy1 O4A 61.76(6) . . ?
O2P Dy1 O4A 126.34(7) . . ?
O2A Dy1 O4A 119.12(6) . . ?
O1A Dy1 O4A 153.56(6) . . ?
O1C Dy1 O4A 106.20(7) . . ?
O1D Dy1 O4A 75.57(7) . . ?
O2C Dy1 O4A 66.20(7) . . ?
O2D Dy1 O4A 71.18(7) . . ?
O3A Dy1 N1C 111.10(7) . . ?
O2P Dy1 N1C 70.08(7) . . ?
O2A Dy1 N1C 147.86(7) . . ?
O1A Dy1 N1C 96.54(7) . . ?
O1C Dy1 N1C 26.08(7) . . ?
O1D Dy1 N1C 83.69(7) . . ?
O2C Dy1 N1C 26.38(7) . . ?
O2D Dy1 N1C 133.89(7) . . ?
O4A Dy1 N1C 87.99(7) . . ?
O3A Dy1 N1D 116.14(7) . . ?
O2P Dy1 N1D 160.34(8) . . ?
O2A Dy1 N1D 96.03(7) . . ?
O1A Dy1 N1D 81.31(7) . . ?
O1C Dy1 N1D 96.62(7) . . ?
O1D Dy1 N1D 26.02(7) . . ?
O2C Dy1 N1D 113.35(7) . . ?
O2D Dy1 N1D 25.92(6) . . ?
O4A Dy1 N1D 72.64(7) . . ?
N1C Dy1 N1D 109.26(7) . . ?
O3A Dy1 Mn1 36.71(5) . . ?
O2P Dy1 Mn1 66.46(5) . . ?
O2A Dy1 Mn1 38.91(4) . . ?
O1A Dy1 Mn1 101.11(4) . . ?
O1C Dy1 Mn1 140.76(6) . . ?
O1D Dy1 Mn1 146.99(5) . . ?
O2C Dy1 Mn1 113.66(5) . . ?
O2D Dy1 Mn1 95.11(5) . . ?
O4A Dy1 Mn1 96.18(4) . . ?
N1C Dy1 Mn1 128.52(5) . . ?
N1D Dy1 Mn1 120.97(5) . . ?
O1P Mn1 O3A 95.30(8) . . ?
O1P Mn1 O2A 91.46(7) . . ?
O3A Mn1 O2A 76.96(7) . . ?
O1P Mn1 N2A 159.64(8) . . ?
O3A Mn1 N2A 97.08(8) . . ?
O2A Mn1 N2A 107.04(8) . . ?
O1P Mn1 N1A 94.65(8) . . ?
O3A Mn1 N1A 162.09(8) . . ?
O2A Mn1 N1A 87.94(7) . . ?
N2A Mn1 N1A 78.00(8) . . ?
O1P Mn1 N3A 88.31(8) . . ?
O3A Mn1 N3A 83.54(7) . . ?
O2A Mn1 N3A 160.40(7) . . ?
N2A Mn1 N3A 77.12(8) . . ?
N1A Mn1 N3A 111.62(8) . . ?
O1P Mn1 Dy1 82.08(6) . . ?
O3A Mn1 Dy1 38.67(5) . . ?
O2A Mn1 Dy1 41.56(5) . . ?
N2A Mn1 Dy1 117.38(6) . . ?
N1A Mn1 Dy1 128.89(6) . . ?
N3A Mn1 Dy1 119.20(5) . . ?
N1D O1D Dy1 96.47(15) . . ?
N1C O2C Dy1 94.70(15) . . ?
C2P O1P Mn1 126.1(2) . . ?
O3C N1C O1C 122.1(3) . . ?
O3C N1C O2C 121.9(3) . . ?
O1C N1C O2C 116.1(2) . . ?
O3C N1C Dy1 170.7(2) . . ?
O1C N1C Dy1 58.18(13) . . ?
O2C N1C Dy1 58.92(13) . . ?
N1D O2D Dy1 95.29(16) . . ?
O2P C2P O1P 124.9(3) . . ?
O2P C2P C1P 118.6(3) . . ?
O1P C2P C1P 116.5(3) . . ?
N1C O1C Dy1 95.74(16) . . ?
C2P O2P Dy1 140.29(19) . . ?
O3D N1D O2D 122.1(3) . . ?
O3D N1D O1D 121.8(3) . . ?
O2D N1D O1D 116.1(2) . . ?
O3D N1D Dy1 175.3(2) . . ?
O2D N1D Dy1 58.79(14) . . ?
O1D N1D Dy1 57.51(14) . . ?
O4A C24A H24A 109.5 . . ?
O4A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
O4A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C20A O4A C24A 116.5(2) . . ?
C20A O4A Dy1 105.62(16) . . ?
C24A O4A Dy1 127.28(17) . . ?
C21A C20A O4A 124.8(3) . . ?
C21A C20A C19A 122.0(3) . . ?
O4A C20A C19A 113.2(2) . . ?
O3A C19A C18A 123.5(2) . . ?
O3A C19A C20A 117.8(2) . . ?
C18A C19A C20A 118.7(2) . . ?
C19A O3A Mn1 132.60(16) . . ?
C19A O3A Dy1 119.65(15) . . ?
Mn1 O3A Dy1 104.62(8) . . ?
C19A C18A C4AA 119.1(3) . . ?
C19A C18A C17A 121.6(2) . . ?
C4AA C18A C17A 119.1(2) . . ?
C22A C4AA C18A 121.7(3) . . ?
C22A C4AA H4AA 119.1 . . ?
C18A C4AA H4AA 119.1 . . ?
C4AA C22A C21A 119.2(3) . . ?
C4AA C22A C23A 120.7(3) . . ?
C21A C22A C23A 120.1(3) . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C20A C21A C22A 119.2(3) . . ?
C20A C21A H21A 120.4 . . ?
C22A C21A H21A 120.4 . . ?
N3A C17A C18A 115.2(2) . . ?
N3A C17A H17A 108.5 . . ?
C18A C17A H17A 108.5 . . ?
N3A C17A H17B 108.5 . . ?
C18A C17A H17B 108.5 . . ?
H17A C17A H17B 107.5 . . ?
C15A N3A C16A 110.7(2) . . ?
C15A N3A C17A 111.4(2) . . ?
C16A N3A C17A 107.1(2) . . ?
C15A N3A Mn1 108.56(16) . . ?
C16A N3A Mn1 108.66(17) . . ?
C17A N3A Mn1 110.35(15) . . ?
N3A C16A H16A 109.5 . . ?
N3A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
N3A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
N3A C15A C14A 111.1(2) . . ?
N3A C15A H15A 109.4 . . ?
C14A C15A H15A 109.4 . . ?
N3A C15A H15B 109.4 . . ?
C14A C15A H15B 109.4 . . ?
H15A C15A H15B 108.0 . . ?
N2A C14A C15A 111.8(2) . . ?
N2A C14A H14A 109.3 . . ?
C15A C14A H14A 109.3 . . ?
N2A C14A H14B 109.3 . . ?
C15A C14A H14B 109.3 . . ?
H14A C14A H14B 107.9 . . ?
C14A N2A C12A 110.0(2) . . ?
C14A N2A C13A 110.3(2) . . ?
C12A N2A C13A 110.7(2) . . ?
C14A N2A Mn1 109.18(17) . . ?
C12A N2A Mn1 107.62(17) . . ?
C13A N2A Mn1 108.96(17) . . ?
N2A C13A H13A 109.5 . . ?
N2A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
N2A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
N2A C12A C11A 110.7(2) . . ?
N2A C12A H12A 109.5 . . ?
C11A C12A H12A 109.5 . . ?
N2A C12A H12B 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 108.1 . . ?
N1A C11A C12A 111.7(2) . . ?
N1A C11A H11A 109.3 . . ?
C12A C11A H11A 109.3 . . ?
N1A C11A H11B 109.3 . . ?
C12A C11A H11B 109.3 . . ?
H11A C11A H11B 107.9 . . ?
C11A N1A C10A 110.5(2) . . ?
C11A N1A C9A 107.8(2) . . ?
C10A N1A C9A 108.2(2) . . ?
C11A N1A Mn1 107.69(17) . . ?
C10A N1A Mn1 111.82(17) . . ?
C9A N1A Mn1 110.78(16) . . ?
N1A C10A H10A 109.5 . . ?
N1A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
N1A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
N1A C9A C4A 115.0(2) . . ?
N1A C9A H9AA 108.5 . . ?
C4A C9A H9AA 108.5 . . ?
N1A C9A H9AB 108.5 . . ?
C4A C9A H9AB 108.5 . . ?
H9AA C9A H9AB 107.5 . . ?
C3A C4A C5A 120.2(3) . . ?
C3A C4A C9A 118.6(3) . . ?
C5A C4A C9A 120.9(2) . . ?
O2A C3A C4A 123.4(2) . . ?
O2A C3A C2A 119.9(2) . . ?
C4A C3A C2A 116.7(3) . . ?
C3A O2A Mn1 116.14(16) . . ?
C3A O2A Dy1 116.75(16) . . ?
Mn1 O2A Dy1 99.53(7) . . ?
C7A C2A O1A 124.1(3) . . ?
C7A C2A C3A 122.7(3) . . ?
O1A C2A C3A 113.2(2) . . ?
C2A O1A C1A 116.5(2) . . ?
C2A O1A Dy1 114.01(15) . . ?
C1A O1A Dy1 128.61(17) . . ?
O1A C1A H1AA 109.5 . . ?
O1A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
O1A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2A C7A C6A 119.8(3) . . ?
C2A C7A H7A 120.1 . . ?
C6A C7A H7A 120.1 . . ?
C5A C6A C7A 118.3(3) . . ?
C5A C6A C8A 121.1(3) . . ?
C7A C6A C8A 120.6(3) . . ?
C6A C8A H8AA 109.5 . . ?
C6A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C6A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C6A C5A C4A 121.8(3) . . ?
C6A C5A H5A 119.1 . . ?
C4A C5A H5A 119.1 . . ?
C2P C1P H1PA 109.5 . . ?
C2P C1P H1PB 109.5 . . ?
H1PA C1P H1PB 109.5 . . ?
C2P C1P H1PC 109.5 . . ?
H1PA C1P H1PC 109.5 . . ?
H1PB C1P H1PC 109.5 . . ?

_refine_diff_density_max         1.397
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.116

####################################################################### 
# 
# 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_Compound8
_database_code_depnum_ccdc_archive 'CCDC 1561144'
loop_
_audit_author_name
_audit_author_address
'Itziar Oyarzabal'
;BCMaterials
Spain
;
_audit_update_record             
;
2022-04-30 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H74 Gd2 Mn2 N8 O20, 4(C H4 O), 2(H2 O)'
_chemical_formula_sum            'C56 H94 Gd2 Mn2 N8 O26'
_chemical_formula_weight         1719.77

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'
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'
H H 0.0000 0.0000 '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                   11.079(5)
_cell_length_b                   12.456(5)
_cell_length_c                   14.319(5)
_cell_angle_alpha                111.133(5)
_cell_angle_beta                 105.343(5)
_cell_angle_gamma                98.898(5)
_cell_volume                     1707.4(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    5018
_cell_measurement_theta_min      4.0290
_cell_measurement_theta_max      74.8470

_exptl_crystal_description       Prismatic
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_F_000             872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    16.024
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.37414
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12387
_diffrn_reflns_av_unetI/netI     0.0821
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.529
_diffrn_reflns_theta_max         74.863
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6808
_reflns_number_gt                5774
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0842P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6808
_refine_ls_number_parameters     433
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1411
_refine_ls_wR_factor_gt          0.1320
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.016
_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 0.37804(3) 0.60754(3) 0.00814(2) 0.02043(11) Uani 1 1 d . . . . .
Mn1 Mn 0.62468(8) 0.86375(7) 0.20753(7) 0.02162(18) Uani 1 1 d . . . . .
C1A C 0.3412(6) 0.5434(5) -0.2571(4) 0.0271(12) Uani 1 1 d . . . . .
H4A H 0.322632 0.604651 -0.279727 0.041 Uiso 1 1 calc R U . . .
H4B H 0.262163 0.496298 -0.259554 0.041 Uiso 1 1 calc R U . . .
H4C H 0.377392 0.492688 -0.303770 0.041 Uiso 1 1 calc R U . . .
C1P C 0.2851(5) 0.3524(5) -0.1151(5) 0.0225(11) Uani 1 1 d . . . . .
C1S C 1.0402(15) 0.3455(15) 0.4904(13) 0.100(4) Uani 1 1 d . U . . .
H1S1 H 0.985823 0.397311 0.484276 0.150 Uiso 1 1 calc R U . . .
H1S2 H 1.061806 0.315151 0.426879 0.150 Uiso 1 1 calc R U . . .
H1S3 H 1.118716 0.389569 0.551104 0.150 Uiso 1 1 calc R U . . .
C2A C 0.5358(5) 0.6952(5) -0.1269(4) 0.0214(10) Uani 1 1 d . . . . .
C2S C 0.9062(13) 0.2335(10) 0.7328(12) 0.121(7) Uani 1 1 d D . . . .
H2S1 H 0.945575 0.168822 0.725456 0.182 Uiso 1 1 calc R U . . .
H2S2 H 0.819938 0.203878 0.680618 0.182 Uiso 1 1 calc R U . . .
H2S3 H 0.901587 0.266926 0.803077 0.182 Uiso 1 1 calc R U . . .
C3A C 0.5655(5) 0.7961(5) -0.0312(5) 0.0236(11) Uani 1 1 d . . . . .
C4A C 0.6604(6) 0.8975(5) -0.0124(5) 0.0264(12) Uani 1 1 d . . . . .
C5A C 0.7293(6) 0.8919(6) -0.0808(5) 0.0305(13) Uani 1 1 d . . . . .
H063 H 0.793772 0.959601 -0.065235 0.037 Uiso 1 1 calc R U . . .
C6A C 0.7056(6) 0.7884(6) -0.1722(5) 0.0307(13) Uani 1 1 d . . . . .
C7A C 0.6046(6) 0.6901(5) -0.1970(5) 0.0253(11) Uani 1 1 d . . . . .
H057 H 0.582585 0.621400 -0.259754 0.030 Uiso 1 1 calc R U . . .
C8A C 0.7846(7) 0.7823(7) -0.2444(6) 0.0387(15) Uani 1 1 d . . . . .
H04R H 0.859436 0.756413 -0.220342 0.058 Uiso 1 1 calc R U . . .
H04S H 0.812483 0.860108 -0.242609 0.058 Uiso 1 1 calc R U . . .
H04T H 0.731975 0.726382 -0.316156 0.058 Uiso 1 1 calc R U . . .
C9A C 0.6767(6) 1.0145(5) 0.0774(5) 0.0296(12) Uani 1 1 d . . . . .
H04C H 0.728775 1.078269 0.069175 0.035 Uiso 1 1 calc R U . . .
H04D H 0.591564 1.027899 0.071225 0.035 Uiso 1 1 calc R U . . .
C10A C 0.8777(6) 1.0270(7) 0.2035(6) 0.0397(16) Uani 1 1 d . . . . .
H2A H 0.919065 1.092822 0.192527 0.060 Uiso 1 1 calc R U . . .
H2B H 0.883231 0.953372 0.153742 0.060 Uiso 1 1 calc R U . . .
H2C H 0.920796 1.037292 0.275075 0.060 Uiso 1 1 calc R U . . .
C11A C 0.7292(7) 1.1370(5) 0.2624(5) 0.0335(14) Uani 1 1 d . . . . .
H5A H 0.750230 1.199780 0.239666 0.040 Uiso 1 1 calc R U . . .
H5B H 0.791854 1.159912 0.332898 0.040 Uiso 1 1 calc R U . . .
C12A C 0.5940(7) 1.1241(6) 0.2679(5) 0.0337(13) Uani 1 1 d . . . . .
H07D H 0.590393 1.199341 0.318484 0.040 Uiso 1 1 calc R U . . .
H07E H 0.532015 1.105916 0.198428 0.040 Uiso 1 1 calc R U . . .
C13A C 0.4150(7) 0.9882(7) 0.2734(6) 0.0391(15) Uani 1 1 d . . . . .
H28A H 0.393360 0.923622 0.293021 0.059 Uiso 1 1 calc R U . . .
H28B H 0.372997 0.961352 0.197925 0.059 Uiso 1 1 calc R U . . .
H28C H 0.385856 1.053918 0.311160 0.059 Uiso 1 1 calc R U . . .
C14A C 0.6242(7) 1.0719(5) 0.4179(5) 0.0314(13) Uani 1 1 d . . . . .
H04A H 0.575412 1.117958 0.455647 0.038 Uiso 1 1 calc R U . . .
H04B H 0.710431 1.124183 0.439023 0.038 Uiso 1 1 calc R U . . .
C15A C 0.6358(7) 0.9675(6) 0.4481(5) 0.0318(13) Uani 1 1 d . . . . .
H6A H 0.683878 0.998203 0.523933 0.038 Uiso 1 1 calc R U . . .
H6B H 0.549454 0.919779 0.433589 0.038 Uiso 1 1 calc R U . . .
C16A C 0.8443(6) 0.9487(7) 0.4308(6) 0.0370(15) Uani 1 1 d . . . . .
H07A H 0.860898 1.026837 0.431151 0.056 Uiso 1 1 calc R U . . .
H07B H 0.884858 0.900218 0.386839 0.056 Uiso 1 1 calc R U . . .
H07C H 0.879404 0.955847 0.502317 0.056 Uiso 1 1 calc R U . . .
C17A C 0.6827(6) 0.7757(5) 0.3959(5) 0.0274(12) Uani 1 1 d . . . . .
H06D H 0.728910 0.790128 0.468912 0.033 Uiso 1 1 calc R U . . .
H06E H 0.721944 0.725238 0.350780 0.033 Uiso 1 1 calc R U . . .
C18A C 0.5430(6) 0.7079(5) 0.3650(5) 0.0264(12) Uani 1 1 d . . . . .
C19A C 0.4558(6) 0.6723(5) 0.2611(4) 0.0223(11) Uani 1 1 d . . . . .
C20A C 0.3331(6) 0.5907(5) 0.2303(5) 0.0253(11) Uani 1 1 d . . . . .
C21A C 0.2931(6) 0.5564(6) 0.3009(5) 0.0301(12) Uani 1 1 d . . . . .
H051 H 0.210425 0.505412 0.278900 0.036 Uiso 1 1 calc R U . . .
C22A C 0.3776(7) 0.5985(6) 0.4058(5) 0.0332(14) Uani 1 1 d . . . . .
C23A C 0.5014(7) 0.6703(5) 0.4349(5) 0.0299(13) Uani 1 1 d . . . . .
H055 H 0.559435 0.694461 0.503655 0.036 Uiso 1 1 calc R U . . .
C24A C 0.3330(9) 0.5631(7) 0.4847(6) 0.0456(18) Uani 1 1 d . . . . .
H06A H 0.406811 0.561653 0.537085 0.068 Uiso 1 1 calc R U . . .
H06B H 0.271671 0.485064 0.447438 0.068 Uiso 1 1 calc R U . . .
H06C H 0.292261 0.620291 0.519533 0.068 Uiso 1 1 calc R U . . .
C25A C 0.1379(6) 0.4575(7) 0.0835(6) 0.0385(16) Uani 1 1 d . . . . .
H05A H 0.152299 0.386582 0.091036 0.058 Uiso 1 1 calc R U . . .
H05B H 0.093494 0.437902 0.009587 0.058 Uiso 1 1 calc R U . . .
H05C H 0.085562 0.489515 0.124449 0.058 Uiso 1 1 calc R U . . .
N1A N 0.7389(5) 1.0232(5) 0.1868(4) 0.0285(10) Uani 1 1 d . . . . .
N1C N 0.1689(5) 0.7257(5) -0.0364(5) 0.0369(13) Uani 1 1 d . . . . .
N2A N 0.5575(5) 1.0276(4) 0.3013(4) 0.0298(11) Uani 1 1 d . . . . .
N3A N 0.7025(5) 0.8921(5) 0.3877(4) 0.0283(10) Uani 1 1 d . . . . .
O1A O 0.4334(4) 0.5981(4) -0.1494(3) 0.0255(8) Uani 1 1 d . . . . .
O1C O 0.2235(5) 0.7272(6) 0.0546(5) 0.0479(13) Uani 1 1 d . . . . .
O1P O 0.7518(4) 0.7552(3) 0.1740(3) 0.0261(8) Uani 1 1 d . . . . .
O1S O 0.9713(10) 0.2462(9) 0.5038(8) 0.094(3) Uani 1 1 d . U . . .
H1S H 0.970431 0.290209 0.569854 0.141 Uiso 1 1 d . U . . .
O1W O -0.0060(13) 0.5580(19) -0.3118(12) 0.190(9) Uani 1 1 d . . . . .
H1W1 H 0.080622 0.603336 -0.259303 0.284 Uiso 1 1 d . U . . .
H2W1 H -0.024142 0.499816 -0.300967 0.284 Uiso 1 1 d . U . . .
O2A O 0.5022(4) 0.7964(3) 0.0374(3) 0.0226(8) Uani 1 1 d . . . . .
O2C O 0.2096(5) 0.6683(4) -0.1101(4) 0.0376(10) Uani 1 1 d . . . . .
O2P O 0.4007(4) 0.4079(3) -0.0398(3) 0.0233(8) Uani 1 1 d . . . . .
O2S O 0.9840(6) 0.3253(8) 0.7163(6) 0.084(3) Uani 1 1 d D . . . .
H2S H 1.067708 0.364754 0.751923 0.125 Uiso 1 1 d . U . . .
O3A O 0.4833(4) 0.7090(3) 0.1897(3) 0.0250(8) Uani 1 1 d . . . . .
O3C O 0.0842(5) 0.7747(5) -0.0520(6) 0.0518(14) Uani 1 1 d . . . . .
O3P O 0.2137(4) 0.4259(4) -0.1231(3) 0.0248(8) Uani 1 1 d . . . . .
O4A O 0.2617(4) 0.5457(4) 0.1216(3) 0.0276(9) Uani 1 1 d . . . . .


_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 O3A 2.300(4) . ?
Gd1 O2A 2.364(4) . ?
Gd1 O2P 2.402(4) . ?
Gd1 O3P 2.412(4) . ?
Gd1 O2P 2.423(4) 2_665 ?
Gd1 O1A 2.458(4) . ?
Gd1 O1C 2.505(6) . ?
Gd1 O4A 2.569(4) . ?
Gd1 O2C 2.571(5) . ?
Gd1 C1P 2.873(6) . ?
Gd1 N1C 2.982(6) . ?
Gd1 Mn1 3.5222(13) . ?
Mn1 O1P 2.126(4) . ?
Mn1 O3A 2.175(4) . ?
Mn1 O2A 2.215(4) . ?
Mn1 N1A 2.340(5) . ?
Mn1 N2A 2.354(5) . ?
Mn1 N3A 2.365(5) . ?
C1A O1A 1.442(7) . ?
C1A H4A 0.9600 . ?
C1A H4B 0.9600 . ?
C1A H4C 0.9600 . ?
C1P O1P 1.228(7) 2_665 ?
C1P O3P 1.315(7) . ?
C1P O2P 1.319(7) . ?
C1S O1S 1.451(18) . ?
C1S H1S1 0.9600 . ?
C1S H1S2 0.9600 . ?
C1S H1S3 0.9600 . ?
C2A C3A 1.398(8) . ?
C2A O1A 1.399(7) . ?
C2A C7A 1.402(8) . ?
C2S O2S 1.4507(11) . ?
C2S H2S1 0.9600 . ?
C2S H2S2 0.9600 . ?
C2S H2S3 0.9600 . ?
C3A O2A 1.349(7) . ?
C3A C4A 1.402(8) . ?
C4A C5A 1.383(9) . ?
C4A C9A 1.501(9) . ?
C5A C6A 1.394(10) . ?
C5A H063 0.9300 . ?
C6A C7A 1.389(9) . ?
C6A C8A 1.511(9) . ?
C7A H057 0.9300 . ?
C8A H04R 0.9600 . ?
C8A H04S 0.9600 . ?
C8A H04T 0.9600 . ?
C9A N1A 1.491(8) . ?
C9A H04C 0.9700 . ?
C9A H04D 0.9700 . ?
C10A N1A 1.483(9) . ?
C10A H2A 0.9600 . ?
C10A H2B 0.9600 . ?
C10A H2C 0.9600 . ?
C11A N1A 1.482(9) . ?
C11A C12A 1.508(10) . ?
C11A H5A 0.9700 . ?
C11A H5B 0.9700 . ?
C12A N2A 1.484(8) . ?
C12A H07D 0.9700 . ?
C12A H07E 0.9700 . ?
C13A N2A 1.477(9) . ?
C13A H28A 0.9600 . ?
C13A H28B 0.9600 . ?
C13A H28C 0.9600 . ?
C14A N2A 1.482(8) . ?
C14A C15A 1.523(9) . ?
C14A H04A 0.9700 . ?
C14A H04B 0.9700 . ?
C15A N3A 1.465(9) . ?
C15A H6A 0.9700 . ?
C15A H6B 0.9700 . ?
C16A N3A 1.475(8) . ?
C16A H07A 0.9600 . ?
C16A H07B 0.9600 . ?
C16A H07C 0.9600 . ?
C17A N3A 1.484(8) . ?
C17A C18A 1.506(8) . ?
C17A H06D 0.9700 . ?
C17A H06E 0.9700 . ?
C18A C23A 1.396(9) . ?
C18A C19A 1.405(8) . ?
C19A O3A 1.343(7) . ?
C19A C20A 1.417(8) . ?
C20A C21A 1.376(9) . ?
C20A O4A 1.394(7) . ?
C21A C22A 1.394(10) . ?
C21A H051 0.9300 . ?
C22A C23A 1.380(10) . ?
C22A C24A 1.517(9) . ?
C23A H055 0.9300 . ?
C24A H06A 0.9600 . ?
C24A H06B 0.9600 . ?
C24A H06C 0.9600 . ?
C25A O4A 1.446(7) . ?
C25A H05A 0.9600 . ?
C25A H05B 0.9600 . ?
C25A H05C 0.9600 . ?
N1C O3C 1.212(8) . ?
N1C O1C 1.275(9) . ?
N1C O2C 1.279(8) . ?
O1S H1S 0.9100 . ?
O1W H1W1 0.9747 . ?
O1W H2W1 0.8007 . ?
O2S H2S 0.8883 . ?

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
O3A Gd1 O2A 73.95(14) . . ?
O3A Gd1 O2P 106.34(14) . . ?
O2A Gd1 O2P 137.32(14) . . ?
O3A Gd1 O3P 140.77(14) . . ?
O2A Gd1 O3P 144.67(14) . . ?
O2P Gd1 O3P 54.11(13) . . ?
O3A Gd1 O2P 74.41(15) . 2_665 ?
O2A Gd1 O2P 75.18(14) . 2_665 ?
O2P Gd1 O2P 64.48(15) . 2_665 ?
O3P Gd1 O2P 114.24(14) . 2_665 ?
O3A Gd1 O1A 134.84(14) . . ?
O2A Gd1 O1A 68.74(14) . . ?
O2P Gd1 O1A 85.66(14) . . ?
O3P Gd1 O1A 81.57(14) . . ?
O2P Gd1 O1A 72.24(14) 2_665 . ?
O3A Gd1 O1C 80.45(17) . . ?
O2A Gd1 O1C 81.31(18) . . ?
O2P Gd1 O1C 141.36(17) . . ?
O3P Gd1 O1C 96.30(18) . . ?
O2P Gd1 O1C 149.36(17) 2_665 . ?
O1A Gd1 O1C 116.93(16) . . ?
O3A Gd1 O4A 64.91(14) . . ?
O2A Gd1 O4A 130.99(13) . . ?
O2P Gd1 O4A 81.30(14) . . ?
O3P Gd1 O4A 77.74(14) . . ?
O2P Gd1 O4A 115.51(14) 2_665 . ?
O1A Gd1 O4A 159.28(13) . . ?
O1C Gd1 O4A 67.06(16) . . ?
O3A Gd1 O2C 126.59(16) . . ?
O2A Gd1 O2C 78.92(15) . . ?
O2P Gd1 O2C 124.43(14) . . ?
O3P Gd1 O2C 72.98(15) . . ?
O2P Gd1 O2C 139.67(15) 2_665 . ?
O1A Gd1 O2C 69.77(16) . . ?
O1C Gd1 O2C 50.25(17) . . ?
O4A Gd1 O2C 104.81(16) . . ?
O3A Gd1 C1P 127.22(15) . . ?
O2A Gd1 C1P 149.45(15) . . ?
O2P Gd1 C1P 27.11(14) . . ?
O3P Gd1 C1P 27.04(15) . . ?
O2P Gd1 C1P 88.96(14) 2_665 . ?
O1A Gd1 C1P 81.70(15) . . ?
O1C Gd1 C1P 120.56(18) . . ?
O4A Gd1 C1P 79.35(15) . . ?
O2C Gd1 C1P 98.43(16) . . ?
O3A Gd1 N1C 103.58(17) . . ?
O2A Gd1 N1C 78.98(14) . . ?
O2P Gd1 N1C 138.19(15) . . ?
O3P Gd1 N1C 84.36(15) . . ?
O2P Gd1 N1C 153.60(14) 2_665 . ?
O1A Gd1 N1C 93.48(16) . . ?
O1C Gd1 N1C 24.99(19) . . ?
O4A Gd1 N1C 85.71(16) . . ?
O2C Gd1 N1C 25.27(18) . . ?
C1P Gd1 N1C 111.36(16) . . ?
O3A Gd1 Mn1 36.85(10) . . ?
O2A Gd1 Mn1 38.18(10) . . ?
O2P Gd1 Mn1 123.14(9) . . ?
O3P Gd1 Mn1 176.84(10) . . ?
O2P Gd1 Mn1 63.96(10) 2_665 . ?
O1A Gd1 Mn1 100.05(9) . . ?
O1C Gd1 Mn1 85.42(15) . . ?
O4A Gd1 Mn1 100.56(9) . . ?
O2C Gd1 Mn1 110.11(11) . . ?
C1P Gd1 Mn1 150.25(11) . . ?
N1C Gd1 Mn1 98.22(12) . . ?
O1P Mn1 O3A 89.36(16) . . ?
O1P Mn1 O2A 93.71(16) . . ?
O3A Mn1 O2A 79.43(15) . . ?
O1P Mn1 N1A 95.25(18) . . ?
O3A Mn1 N1A 165.80(17) . . ?
O2A Mn1 N1A 86.86(16) . . ?
O1P Mn1 N2A 157.93(18) . . ?
O3A Mn1 N2A 103.68(18) . . ?
O2A Mn1 N2A 106.02(17) . . ?
N1A Mn1 N2A 76.4(2) . . ?
O1P Mn1 N3A 89.23(18) . . ?
O3A Mn1 N3A 83.23(16) . . ?
O2A Mn1 N3A 162.37(16) . . ?
N1A Mn1 N3A 110.20(18) . . ?
N2A Mn1 N3A 75.00(19) . . ?
O1P Mn1 Gd1 84.38(11) . . ?
O3A Mn1 Gd1 39.35(11) . . ?
O2A Mn1 Gd1 41.28(10) . . ?
N1A Mn1 Gd1 127.70(13) . . ?
N2A Mn1 Gd1 116.99(14) . . ?
N3A Mn1 Gd1 122.08(13) . . ?
O1A C1A H4A 109.5 . . ?
O1A C1A H4B 109.5 . . ?
H4A C1A H4B 109.5 . . ?
O1A C1A H4C 109.5 . . ?
H4A C1A H4C 109.5 . . ?
H4B C1A H4C 109.5 . . ?
O1P C1P O3P 123.0(5) 2_665 . ?
O1P C1P O2P 124.4(5) 2_665 . ?
O3P C1P O2P 112.5(5) . . ?
O1P C1P Gd1 175.0(4) 2_665 . ?
O3P C1P Gd1 56.5(3) . . ?
O2P C1P Gd1 56.1(3) . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C3A C2A O1A 116.4(5) . . ?
C3A C2A C7A 122.4(5) . . ?
O1A C2A C7A 121.1(5) . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
O2A C3A C2A 121.2(5) . . ?
O2A C3A C4A 121.9(5) . . ?
C2A C3A C4A 116.8(5) . . ?
C5A C4A C3A 120.5(6) . . ?
C5A C4A C9A 120.7(5) . . ?
C3A C4A C9A 118.6(6) . . ?
C4A C5A C6A 122.3(6) . . ?
C4A C5A H063 118.8 . . ?
C6A C5A H063 118.8 . . ?
C7A C6A C5A 118.0(6) . . ?
C7A C6A C8A 120.2(6) . . ?
C5A C6A C8A 121.7(6) . . ?
C6A C7A C2A 119.6(6) . . ?
C6A C7A H057 120.2 . . ?
C2A C7A H057 120.2 . . ?
C6A C8A H04R 109.5 . . ?
C6A C8A H04S 109.5 . . ?
H04R C8A H04S 109.5 . . ?
C6A C8A H04T 109.5 . . ?
H04R C8A H04T 109.5 . . ?
H04S C8A H04T 109.5 . . ?
N1A C9A C4A 115.3(5) . . ?
N1A C9A H04C 108.5 . . ?
C4A C9A H04C 108.5 . . ?
N1A C9A H04D 108.5 . . ?
C4A C9A H04D 108.5 . . ?
H04C C9A H04D 107.5 . . ?
N1A C10A H2A 109.5 . . ?
N1A C10A H2B 109.5 . . ?
H2A C10A H2B 109.5 . . ?
N1A C10A H2C 109.5 . . ?
H2A C10A H2C 109.5 . . ?
H2B C10A H2C 109.5 . . ?
N1A C11A C12A 111.0(5) . . ?
N1A C11A H5A 109.4 . . ?
C12A C11A H5A 109.4 . . ?
N1A C11A H5B 109.4 . . ?
C12A C11A H5B 109.4 . . ?
H5A C11A H5B 108.0 . . ?
N2A C12A C11A 111.1(5) . . ?
N2A C12A H07D 109.4 . . ?
C11A C12A H07D 109.4 . . ?
N2A C12A H07E 109.4 . . ?
C11A C12A H07E 109.4 . . ?
H07D C12A H07E 108.0 . . ?
N2A C13A H28A 109.5 . . ?
N2A C13A H28B 109.5 . . ?
H28A C13A H28B 109.5 . . ?
N2A C13A H28C 109.5 . . ?
H28A C13A H28C 109.5 . . ?
H28B C13A H28C 109.5 . . ?
N2A C14A C15A 110.6(5) . . ?
N2A C14A H04A 109.5 . . ?
C15A C14A H04A 109.5 . . ?
N2A C14A H04B 109.5 . . ?
C15A C14A H04B 109.5 . . ?
H04A C14A H04B 108.1 . . ?
N3A C15A C14A 110.9(5) . . ?
N3A C15A H6A 109.5 . . ?
C14A C15A H6A 109.5 . . ?
N3A C15A H6B 109.5 . . ?
C14A C15A H6B 109.5 . . ?
H6A C15A H6B 108.1 . . ?
N3A C16A H07A 109.5 . . ?
N3A C16A H07B 109.5 . . ?
H07A C16A H07B 109.5 . . ?
N3A C16A H07C 109.5 . . ?
H07A C16A H07C 109.5 . . ?
H07B C16A H07C 109.5 . . ?
N3A C17A C18A 115.5(5) . . ?
N3A C17A H06D 108.4 . . ?
C18A C17A H06D 108.4 . . ?
N3A C17A H06E 108.4 . . ?
C18A C17A H06E 108.4 . . ?
H06D C17A H06E 107.5 . . ?
C23A C18A C19A 119.2(6) . . ?
C23A C18A C17A 120.9(5) . . ?
C19A C18A C17A 119.7(5) . . ?
O3A C19A C18A 123.9(5) . . ?
O3A C19A C20A 118.8(5) . . ?
C18A C19A C20A 117.2(5) . . ?
C21A C20A O4A 124.3(5) . . ?
C21A C20A C19A 122.5(6) . . ?
O4A C20A C19A 113.2(5) . . ?
C20A C21A C22A 119.5(6) . . ?
C20A C21A H051 120.3 . . ?
C22A C21A H051 120.3 . . ?
C23A C22A C21A 118.8(6) . . ?
C23A C22A C24A 121.5(6) . . ?
C21A C22A C24A 119.7(6) . . ?
C22A C23A C18A 122.5(6) . . ?
C22A C23A H055 118.7 . . ?
C18A C23A H055 118.7 . . ?
C22A C24A H06A 109.5 . . ?
C22A C24A H06B 109.5 . . ?
H06A C24A H06B 109.5 . . ?
C22A C24A H06C 109.5 . . ?
H06A C24A H06C 109.5 . . ?
H06B C24A H06C 109.5 . . ?
O4A C25A H05A 109.5 . . ?
O4A C25A H05B 109.5 . . ?
H05A C25A H05B 109.5 . . ?
O4A C25A H05C 109.5 . . ?
H05A C25A H05C 109.5 . . ?
H05B C25A H05C 109.5 . . ?
C11A N1A C10A 110.0(5) . . ?
C11A N1A C9A 106.6(5) . . ?
C10A N1A C9A 108.2(5) . . ?
C11A N1A Mn1 108.8(4) . . ?
C10A N1A Mn1 113.1(4) . . ?
C9A N1A Mn1 109.9(3) . . ?
O3C N1C O1C 122.4(7) . . ?
O3C N1C O2C 122.4(7) . . ?
O1C N1C O2C 115.2(5) . . ?
O3C N1C Gd1 178.5(6) . . ?
O1C N1C Gd1 56.1(3) . . ?
O2C N1C Gd1 59.1(3) . . ?
C13A N2A C14A 110.4(5) . . ?
C13A N2A C12A 110.9(5) . . ?
C14A N2A C12A 109.2(5) . . ?
C13A N2A Mn1 108.3(4) . . ?
C14A N2A Mn1 110.4(4) . . ?
C12A N2A Mn1 107.6(4) . . ?
C15A N3A C16A 111.2(5) . . ?
C15A N3A C17A 110.1(5) . . ?
C16A N3A C17A 107.0(5) . . ?
C15A N3A Mn1 109.6(4) . . ?
C16A N3A Mn1 107.8(4) . . ?
C17A N3A Mn1 111.1(4) . . ?
C2A O1A C1A 115.5(4) . . ?
C2A O1A Gd1 113.2(3) . . ?
C1A O1A Gd1 124.4(3) . . ?
N1C O1C Gd1 98.9(4) . . ?
C1P O1P Mn1 124.2(4) 2_665 . ?
C1S O1S H1S 96.5 . . ?
H1W1 O1W H2W1 104.5 . . ?
C3A O2A Mn1 116.5(3) . . ?
C3A O2A Gd1 116.1(3) . . ?
Mn1 O2A Gd1 100.54(15) . . ?
N1C O2C Gd1 95.6(4) . . ?
C1P O2P Gd1 96.8(3) . . ?
C1P O2P Gd1 138.2(4) . 2_665 ?
Gd1 O2P Gd1 115.52(15) . 2_665 ?
C2S O2S H2S 127.5 . . ?
C19A O3A Mn1 132.3(3) . . ?
C19A O3A Gd1 123.9(3) . . ?
Mn1 O3A Gd1 103.80(17) . . ?
C1P O3P Gd1 96.4(3) . . ?
C20A O4A C25A 116.3(5) . . ?
C20A O4A Gd1 116.1(3) . . ?
C25A O4A Gd1 127.1(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1A C2A C3A O2A 3.2(8) . . . . ?
C7A C2A C3A O2A -176.6(5) . . . . ?
O1A C2A C3A C4A -174.7(5) . . . . ?
C7A C2A C3A C4A 5.6(8) . . . . ?
O2A C3A C4A C5A 175.8(5) . . . . ?
C2A C3A C4A C5A -6.4(9) . . . . ?
O2A C3A C4A C9A -9.7(8) . . . . ?
C2A C3A C4A C9A 168.1(5) . . . . ?
C3A C4A C5A C6A 2.1(10) . . . . ?
C9A C4A C5A C6A -172.2(6) . . . . ?
C4A C5A C6A C7A 3.2(10) . . . . ?
C4A C5A C6A C8A -178.0(6) . . . . ?
C5A C6A C7A C2A -4.0(9) . . . . ?
C8A C6A C7A C2A 177.2(6) . . . . ?
C3A C2A C7A C6A -0.4(9) . . . . ?
O1A C2A C7A C6A 179.9(5) . . . . ?
C5A C4A C9A N1A -113.2(6) . . . . ?
C3A C4A C9A N1A 72.4(7) . . . . ?
N1A C11A C12A N2A 58.4(7) . . . . ?
N2A C14A C15A N3A 55.9(7) . . . . ?
N3A C17A C18A C23A -125.7(6) . . . . ?
N3A C17A C18A C19A 60.3(8) . . . . ?
C23A C18A C19A O3A 176.0(6) . . . . ?
C17A C18A C19A O3A -9.9(9) . . . . ?
C23A C18A C19A C20A -5.4(9) . . . . ?
C17A C18A C19A C20A 168.8(5) . . . . ?
O3A C19A C20A C21A -174.5(6) . . . . ?
C18A C19A C20A C21A 6.8(9) . . . . ?
O3A C19A C20A O4A 8.4(8) . . . . ?
C18A C19A C20A O4A -170.3(5) . . . . ?
O4A C20A C21A C22A 173.9(6) . . . . ?
C19A C20A C21A C22A -2.9(10) . . . . ?
C20A C21A C22A C23A -2.5(10) . . . . ?
C20A C21A C22A C24A 178.7(6) . . . . ?
C21A C22A C23A C18A 3.8(10) . . . . ?
C24A C22A C23A C18A -177.4(6) . . . . ?
C19A C18A C23A C22A 0.3(9) . . . . ?
C17A C18A C23A C22A -173.8(6) . . . . ?
C12A C11A N1A C10A -165.0(6) . . . . ?
C12A C11A N1A C9A 77.9(6) . . . . ?
C12A C11A N1A Mn1 -40.6(6) . . . . ?
C4A C9A N1A C11A -172.4(5) . . . . ?
C4A C9A N1A C10A 69.4(7) . . . . ?
C4A C9A N1A Mn1 -54.6(6) . . . . ?
C15A C14A N2A C13A 80.8(7) . . . . ?
C15A C14A N2A C12A -157.0(6) . . . . ?
C15A C14A N2A Mn1 -38.9(6) . . . . ?
C11A C12A N2A C13A -161.5(6) . . . . ?
C11A C12A N2A C14A 76.7(7) . . . . ?
C11A C12A N2A Mn1 -43.2(6) . . . . ?
C14A C15A N3A C16A 76.5(7) . . . . ?
C14A C15A N3A C17A -165.2(5) . . . . ?
C14A C15A N3A Mn1 -42.6(6) . . . . ?
C18A C17A N3A C15A 53.7(7) . . . . ?
C18A C17A N3A C16A 174.7(5) . . . . ?
C18A C17A N3A Mn1 -67.9(6) . . . . ?
C3A C2A O1A C1A 134.6(5) . . . . ?
C7A C2A O1A C1A -45.6(7) . . . . ?
C3A C2A O1A Gd1 -17.6(6) . . . . ?
C7A C2A O1A Gd1 162.2(4) . . . . ?
O3C N1C O1C Gd1 -180.0(5) . . . . ?
O2C N1C O1C Gd1 0.4(6) . . . . ?
C2A C3A O2A Mn1 132.2(5) . . . . ?
C4A C3A O2A Mn1 -50.1(7) . . . . ?
C2A C3A O2A Gd1 14.0(7) . . . . ?
C4A C3A O2A Gd1 -168.3(4) . . . . ?
O3C N1C O2C Gd1 180.0(5) . . . . ?
O1C N1C O2C Gd1 -0.4(6) . . . . ?
O1P C1P O2P Gd1 174.0(5) 2_665 . . . ?
O3P C1P O2P Gd1 -4.0(5) . . . . ?
O1P C1P O2P Gd1 32.4(9) 2_665 . . 2_665 ?
O3P C1P O2P Gd1 -145.5(4) . . . 2_665 ?
Gd1 C1P O2P Gd1 -141.6(5) . . . 2_665 ?
C18A C19A O3A Mn1 -21.6(9) . . . . ?
C20A C19A O3A Mn1 159.8(4) . . . . ?
C18A C19A O3A Gd1 158.0(4) . . . . ?
C20A C19A O3A Gd1 -20.6(7) . . . . ?
O1P C1P O3P Gd1 -174.0(5) 2_665 . . . ?
O2P C1P O3P Gd1 4.0(5) . . . . ?
C21A C20A O4A C25A 0.2(9) . . . . ?
C19A C20A O4A C25A 177.2(5) . . . . ?
C21A C20A O4A Gd1 -172.0(5) . . . . ?
C19A C20A O4A Gd1 5.0(6) . . . . ?

_refine_diff_density_max         1.809
_refine_diff_density_min         -1.415
_refine_diff_density_rms         0.154

####################################################################### 
# 
# 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_Compound4
_database_code_depnum_ccdc_archive 'CCDC 1561140'
loop_
_audit_author_name
_audit_author_address
'Itziar Oyarzabal'
;BCMaterials
Spain
;
_audit_update_record             
;
2022-04-27 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H40 Gd Mn N5 O12'
_chemical_formula_sum            'C27 H40 Gd Mn N5 O12'
_chemical_formula_weight         838.83

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'
Gd Gd -0.1653 3.9035 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   11.3864(7)
_cell_length_b                   14.6689(7)
_cell_length_c                   20.13390(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.147(2)
_cell_angle_gamma                90
_cell_volume                     3299.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5647
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      28.78

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_F_000             1688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    2.442
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6530
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.0576 before and 0.0479 after correction.
The Ratio of minimum to maximum transmission is 0.8756.
The λ/2 correction factor is 0.00150.
;
_exptl_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  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17440
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.292
_diffrn_reflns_theta_max         28.807
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             8425
_reflns_number_gt                6097
_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       'Bruker Apex II'
_computing_cell_refinement       'Bruker Apex II'
_computing_data_reduction        'Bruker Apex II'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0408P)²+12.5681P] 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         8425
_refine_ls_number_parameters     421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1166
_refine_ls_wR_factor_gt          0.1047
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_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 0.90570(2) 0.62904(2) 0.19731(2) 0.01600(8) Uani 1 1 d . . . . .
Mn1 Mn 1.13363(7) 0.50918(5) 0.30061(4) 0.01318(17) Uani 1 1 d . . . . .
O1D O 0.8507(4) 0.7457(3) 0.1076(2) 0.0276(9) Uani 1 1 d . . . . .
O2C O 0.7240(3) 0.5362(3) 0.1554(2) 0.0248(9) Uani 1 1 d . . . . .
O1P O 1.0030(3) 0.4939(3) 0.36107(19) 0.0219(9) Uani 1 1 d . . . . .
N1C N 0.6520(4) 0.5934(4) 0.1732(3) 0.0253(11) Uani 1 1 d . . . . .
O2D O 1.0389(4) 0.7156(3) 0.1348(2) 0.0270(10) Uani 1 1 d . . . . .
O3C O 0.5476(4) 0.5734(4) 0.1728(3) 0.0440(13) Uani 1 1 d . . . . .
C2P C 0.8954(6) 0.5206(4) 0.3457(3) 0.0245(13) Uani 1 1 d . . . . .
O1C O 0.6933(4) 0.6709(3) 0.1908(2) 0.0278(10) Uani 1 1 d . . . . .
O2P O 0.8515(3) 0.5674(3) 0.2944(2) 0.0240(9) Uani 1 1 d . . . . .
O3D O 0.9788(5) 0.8252(3) 0.0638(2) 0.0421(13) Uani 1 1 d . . . . .
N1D N 0.9571(4) 0.7640(3) 0.1005(2) 0.0243(11) Uani 1 1 d . . . . .
C25A C 0.8557(6) 0.5599(5) 0.0156(3) 0.0298(14) Uani 1 1 d . . . . .
H25A H 0.894404 0.528062 -0.017153 0.045 Uiso 1 1 calc R U . . .
H25B H 0.861202 0.625880 0.009207 0.045 Uiso 1 1 calc R U . . .
H25C H 0.771284 0.541931 0.008740 0.045 Uiso 1 1 calc R U . . .
O4A O 0.9145(3) 0.5362(3) 0.08313(18) 0.0207(8) Uani 1 1 d . . . . .
C20A C 0.9152(5) 0.4432(4) 0.0998(3) 0.0173(11) Uani 1 1 d . . . . .
C19A C 0.9686(4) 0.4269(3) 0.1670(2) 0.0124(10) Uani 1 1 d . . . . .
O3A O 1.0122(3) 0.4978(2) 0.20630(17) 0.0151(7) Uani 1 1 d . . . . .
C18A C 0.9711(4) 0.3367(4) 0.1906(3) 0.0163(11) Uani 1 1 d . . . . .
C23A C 0.9199(5) 0.2677(4) 0.1468(3) 0.0196(12) Uani 1 1 d . . . . .
H23A H 0.921204 0.206853 0.163053 0.024 Uiso 1 1 calc R U . . .
C22A C 0.8676(5) 0.2858(4) 0.0806(3) 0.0219(12) Uani 1 1 d . . . . .
C24A C 0.8082(6) 0.2109(5) 0.0339(3) 0.0379(17) Uani 1 1 d . . . . .
H24A H 0.828930 0.218147 -0.010806 0.057 Uiso 1 1 calc R U . . .
H24B H 0.721165 0.214895 0.029725 0.057 Uiso 1 1 calc R U . . .
H24C H 0.836145 0.151421 0.052739 0.057 Uiso 1 1 calc R U . . .
C21A C 0.8650(5) 0.3748(4) 0.0570(3) 0.0224(12) Uani 1 1 d . . . . .
H21A H 0.828737 0.388366 0.011524 0.027 Uiso 1 1 calc R U . . .
C17A C 1.0183(5) 0.3140(3) 0.2636(3) 0.0148(11) Uani 1 1 d . . . . .
H17A H 0.961002 0.337216 0.290816 0.018 Uiso 1 1 calc R U . . .
H17B H 1.020928 0.246790 0.268432 0.018 Uiso 1 1 calc R U . . .
N3A N 1.1385(4) 0.3506(3) 0.2927(2) 0.0157(9) Uani 1 1 d . . . . .
C16A C 1.1741(6) 0.3128(4) 0.3614(3) 0.0257(13) Uani 1 1 d . . . . .
H16A H 1.256371 0.331447 0.380498 0.039 Uiso 1 1 calc R U . . .
H16B H 1.169673 0.246101 0.359304 0.039 Uiso 1 1 calc R U . . .
H16C H 1.120150 0.335669 0.390005 0.039 Uiso 1 1 calc R U . . .
C15A C 1.2268(5) 0.3262(4) 0.2511(3) 0.0222(12) Uani 1 1 d . . . . .
H15A H 1.189604 0.332291 0.202615 0.027 Uiso 1 1 calc R U . . .
H15B H 1.250882 0.261777 0.259594 0.027 Uiso 1 1 calc R U . . .
C14A C 1.3365(5) 0.3860(4) 0.2664(3) 0.0237(13) Uani 1 1 d . . . . .
H14A H 1.379619 0.373720 0.313128 0.028 Uiso 1 1 calc R U . . .
H14B H 1.390624 0.370325 0.235106 0.028 Uiso 1 1 calc R U . . .
N2A N 1.3063(4) 0.4839(3) 0.2596(2) 0.0199(10) Uani 1 1 d . . . . .
C13A C 1.2864(6) 0.5118(5) 0.1877(3) 0.0312(15) Uani 1 1 d . . . . .
H13A H 1.259839 0.575454 0.183524 0.047 Uiso 1 1 calc R U . . .
H13B H 1.224865 0.472816 0.161010 0.047 Uiso 1 1 calc R U . . .
H13C H 1.361196 0.505587 0.170860 0.047 Uiso 1 1 calc R U . . .
C12A C 1.4026(5) 0.5386(4) 0.3012(3) 0.0250(13) Uani 1 1 d . . . . .
H12A H 1.394308 0.603140 0.286804 0.030 Uiso 1 1 calc R U . . .
H12B H 1.481394 0.516380 0.294234 0.030 Uiso 1 1 calc R U . . .
C11A C 1.3967(5) 0.5317(4) 0.3755(3) 0.0213(12) Uani 1 1 d . . . . .
H11A H 1.410409 0.467716 0.390569 0.026 Uiso 1 1 calc R U . . .
H11B H 1.460990 0.569527 0.402238 0.026 Uiso 1 1 calc R U . . .
N1A N 1.2799(4) 0.5625(3) 0.3883(2) 0.0170(9) Uani 1 1 d . . . . .
C10A C 1.2616(6) 0.5289(4) 0.4546(3) 0.0265(14) Uani 1 1 d . . . . .
H10A H 1.324214 0.553426 0.490482 0.040 Uiso 1 1 calc R U . . .
H10B H 1.265311 0.462125 0.455321 0.040 Uiso 1 1 calc R U . . .
H10C H 1.182996 0.548729 0.462149 0.040 Uiso 1 1 calc R U . . .
C9A C 1.2806(5) 0.6638(4) 0.3902(3) 0.0198(12) Uani 1 1 d . . . . .
H9AA H 1.311539 0.686632 0.350629 0.024 Uiso 1 1 calc R U . . .
H9AB H 1.336963 0.683861 0.431443 0.024 Uiso 1 1 calc R U . . .
C4A C 1.1603(5) 0.7072(4) 0.3900(3) 0.0189(11) Uani 1 1 d . . . . .
C3A C 1.0728(5) 0.7054(3) 0.3315(3) 0.0152(11) Uani 1 1 d . . . . .
O2A O 1.0811(3) 0.6527(2) 0.27769(18) 0.0138(7) Uani 1 1 d . . . . .
C2A C 0.9731(5) 0.7631(4) 0.3285(3) 0.0203(12) Uani 1 1 d . . . . .
O1A O 0.8990(3) 0.7657(3) 0.26502(19) 0.0192(8) Uani 1 1 d . . . . .
C1A C 0.8146(5) 0.8399(4) 0.2529(3) 0.0289(14) Uani 1 1 d . . . . .
H1AA H 0.856890 0.897747 0.264122 0.043 Uiso 1 1 calc R U . . .
H1AB H 0.754427 0.832225 0.281322 0.043 Uiso 1 1 calc R U . . .
H1AC H 0.775146 0.840207 0.205154 0.043 Uiso 1 1 calc R U . . .
C7A C 0.9560(5) 0.8136(4) 0.3835(3) 0.0256(13) Uani 1 1 d . . . . .
H7A H 0.888042 0.852140 0.379908 0.031 Uiso 1 1 calc R U . . .
C6A C 1.0379(6) 0.8084(5) 0.4441(3) 0.0329(15) Uani 1 1 d . . . . .
C8A C 1.0152(7) 0.8580(5) 0.5064(3) 0.0437(19) Uani 1 1 d . . . . .
H8AA H 0.938661 0.890437 0.495502 0.065 Uiso 1 1 calc R U . . .
H8AB H 1.012418 0.813778 0.542600 0.065 Uiso 1 1 calc R U . . .
H8AC H 1.079852 0.901763 0.521537 0.065 Uiso 1 1 calc R U . . .
C5A C 1.1403(5) 0.7574(4) 0.4463(3) 0.0268(13) Uani 1 1 d . . . . .
H5A H 1.198879 0.756105 0.486874 0.032 Uiso 1 1 calc R U . . .
C1P C 0.8158(6) 0.4952(5) 0.3937(3) 0.0371(17) Uani 1 1 d . . . . .
H1PA H 0.861173 0.459140 0.430978 0.056 Uiso 1 1 calc R U . . .
H1PB H 0.785787 0.550701 0.411870 0.056 Uiso 1 1 calc R U . . .
H1PC H 0.748145 0.459242 0.369788 0.056 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 O3A 2.263(4) . ?
Gd1 O2A 2.341(4) . ?
Gd1 O2P 2.342(4) . ?
Gd1 O1A 2.434(4) . ?
Gd1 O1C 2.474(4) . ?
Gd1 O1D 2.479(4) . ?
Gd1 O2C 2.485(4) . ?
Gd1 O2D 2.497(4) . ?
Gd1 O4A 2.691(4) . ?
Gd1 N1C 2.883(5) . ?
Gd1 N1D 2.917(5) . ?
Gd1 Mn1 3.4736(8) . ?
Mn1 O1P 2.108(4) . ?
Mn1 O3A 2.128(3) . ?
Mn1 O2A 2.213(3) . ?
Mn1 N2A 2.305(4) . ?
Mn1 N1A 2.317(4) . ?
Mn1 N3A 2.334(4) . ?
O1D N1D 1.276(6) . ?
O2C N1C 1.271(6) . ?
O1P C2P 1.267(7) . ?
N1C O3C 1.223(6) . ?
N1C O1C 1.255(6) . ?
O2D N1D 1.265(6) . ?
C2P O2P 1.261(7) . ?
C2P C1P 1.494(8) . ?
O3D N1D 1.218(6) . ?
C25A O4A 1.437(7) . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
O4A C20A 1.405(7) . ?
C20A C21A 1.373(8) . ?
C20A C19A 1.393(7) . ?
C19A O3A 1.342(6) . ?
C19A C18A 1.405(7) . ?
C18A C23A 1.393(7) . ?
C18A C17A 1.502(7) . ?
C23A C22A 1.378(8) . ?
C23A H23A 0.9500 . ?
C22A C21A 1.388(8) . ?
C22A C24A 1.516(8) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C21A H21A 0.9500 . ?
C17A N3A 1.481(6) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
N3A C16A 1.472(7) . ?
N3A C15A 1.472(7) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C15A C14A 1.507(8) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C14A N2A 1.478(7) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
N2A C13A 1.479(7) . ?
N2A C12A 1.480(7) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C12A C11A 1.513(8) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C11A N1A 1.474(7) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
N1A C10A 1.476(7) . ?
N1A C9A 1.487(7) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C9A C4A 1.510(8) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C4A C3A 1.388(7) . ?
C4A C5A 1.406(8) . ?
C3A O2A 1.349(6) . ?
C3A C2A 1.408(8) . ?
C2A C7A 1.378(8) . ?
C2A O1A 1.389(7) . ?
O1A C1A 1.441(6) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C7A C6A 1.386(9) . ?
C7A H7A 0.9500 . ?
C6A C5A 1.379(9) . ?
C6A C8A 1.516(9) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C5A H5A 0.9500 . ?
C1P H1PA 0.9800 . ?
C1P H1PB 0.9800 . ?
C1P H1PC 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
O3A Gd1 O2A 72.45(12) . . ?
O3A Gd1 O2P 80.14(13) . . ?
O2A Gd1 O2P 78.91(13) . . ?
O3A Gd1 O1A 136.88(12) . . ?
O2A Gd1 O1A 66.76(12) . . ?
O2P Gd1 O1A 78.96(13) . . ?
O3A Gd1 O1C 135.93(13) . . ?
O2A Gd1 O1C 134.01(13) . . ?
O2P Gd1 O1C 74.19(14) . . ?
O1A Gd1 O1C 71.89(13) . . ?
O3A Gd1 O1D 134.53(13) . . ?
O2A Gd1 O1D 117.57(13) . . ?
O2P Gd1 O1D 143.53(14) . . ?
O1A Gd1 O1D 78.97(14) . . ?
O1C Gd1 O1D 71.52(14) . . ?
O3A Gd1 O2C 87.68(13) . . ?
O2A Gd1 O2C 149.28(13) . . ?
O2P Gd1 O2C 74.67(14) . . ?
O1A Gd1 O2C 121.83(13) . . ?
O1C Gd1 O2C 51.42(13) . . ?
O1D Gd1 O2C 93.10(14) . . ?
O3A Gd1 O2D 95.99(13) . . ?
O2A Gd1 O2D 75.69(12) . . ?
O2P Gd1 O2D 154.26(14) . . ?
O1A Gd1 O2D 87.22(13) . . ?
O1C Gd1 O2D 121.99(14) . . ?
O1D Gd1 O2D 51.27(13) . . ?
O2C Gd1 O2D 130.87(13) . . ?
O3A Gd1 O4A 61.97(12) . . ?
O2A Gd1 O4A 119.88(12) . . ?
O2P Gd1 O4A 125.25(13) . . ?
O1A Gd1 O4A 154.95(12) . . ?
O1C Gd1 O4A 106.12(13) . . ?
O1D Gd1 O4A 76.87(13) . . ?
O2C Gd1 O4A 66.32(13) . . ?
O2D Gd1 O4A 72.54(13) . . ?
O3A Gd1 N1C 111.29(14) . . ?
O2A Gd1 N1C 146.78(13) . . ?
O2P Gd1 N1C 69.71(14) . . ?
O1A Gd1 N1C 96.02(14) . . ?
O1C Gd1 N1C 25.67(13) . . ?
O1D Gd1 N1C 84.19(14) . . ?
O2C Gd1 N1C 26.07(13) . . ?
O2D Gd1 N1C 133.94(14) . . ?
O4A Gd1 N1C 88.04(13) . . ?
O3A Gd1 N1D 117.21(14) . . ?
O2A Gd1 N1D 96.13(13) . . ?
O2P Gd1 N1D 159.92(15) . . ?
O1A Gd1 N1D 81.21(14) . . ?
O1C Gd1 N1D 96.68(14) . . ?
O1D Gd1 N1D 25.76(13) . . ?
O2C Gd1 N1D 113.98(13) . . ?
O2D Gd1 N1D 25.56(13) . . ?
O4A Gd1 N1D 74.16(13) . . ?
N1C Gd1 N1D 109.55(14) . . ?
O3A Gd1 Mn1 36.38(9) . . ?
O2A Gd1 Mn1 38.95(8) . . ?
O2P Gd1 Mn1 65.91(10) . . ?
O1A Gd1 Mn1 100.50(9) . . ?
O1C Gd1 Mn1 140.09(10) . . ?
O1D Gd1 Mn1 147.14(10) . . ?
O2C Gd1 Mn1 113.76(10) . . ?
O2D Gd1 Mn1 95.91(10) . . ?
O4A Gd1 Mn1 96.23(8) . . ?
N1C Gd1 Mn1 128.11(10) . . ?
N1D Gd1 Mn1 121.39(10) . . ?
O1P Mn1 O3A 95.61(15) . . ?
O1P Mn1 O2A 91.68(14) . . ?
O3A Mn1 O2A 77.62(13) . . ?
O1P Mn1 N2A 159.35(17) . . ?
O3A Mn1 N2A 96.87(15) . . ?
O2A Mn1 N2A 107.02(15) . . ?
O1P Mn1 N1A 94.54(16) . . ?
O3A Mn1 N1A 162.51(15) . . ?
O2A Mn1 N1A 87.88(14) . . ?
N2A Mn1 N1A 77.88(16) . . ?
O1P Mn1 N3A 87.84(16) . . ?
O3A Mn1 N3A 83.16(14) . . ?
O2A Mn1 N3A 160.64(14) . . ?
N2A Mn1 N3A 77.42(16) . . ?
N1A Mn1 N3A 111.45(15) . . ?
O1P Mn1 Gd1 82.57(11) . . ?
O3A Mn1 Gd1 39.11(10) . . ?
O2A Mn1 Gd1 41.68(9) . . ?
N2A Mn1 Gd1 117.20(12) . . ?
N1A Mn1 Gd1 129.00(11) . . ?
N3A Mn1 Gd1 119.25(11) . . ?
N1D O1D Gd1 96.6(3) . . ?
N1C O2C Gd1 94.7(3) . . ?
C2P O1P Mn1 125.7(4) . . ?
O3C N1C O1C 121.9(5) . . ?
O3C N1C O2C 121.3(5) . . ?
O1C N1C O2C 116.8(5) . . ?
O3C N1C Gd1 170.4(4) . . ?
O1C N1C Gd1 58.7(3) . . ?
O2C N1C Gd1 59.2(3) . . ?
N1D O2D Gd1 96.1(3) . . ?
O2P C2P O1P 125.4(5) . . ?
O2P C2P C1P 118.1(6) . . ?
O1P C2P C1P 116.4(6) . . ?
N1C O1C Gd1 95.7(3) . . ?
C2P O2P Gd1 140.1(4) . . ?
O3D N1D O2D 122.0(5) . . ?
O3D N1D O1D 122.2(5) . . ?
O2D N1D O1D 115.8(4) . . ?
O3D N1D Gd1 175.2(4) . . ?
O2D N1D Gd1 58.4(3) . . ?
O1D N1D Gd1 57.6(3) . . ?
O4A C25A H25A 109.5 . . ?
O4A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
O4A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C20A O4A C25A 116.2(4) . . ?
C20A O4A Gd1 106.7(3) . . ?
C25A O4A Gd1 126.7(3) . . ?
C21A C20A C19A 122.4(5) . . ?
C21A C20A O4A 125.2(5) . . ?
C19A C20A O4A 112.3(5) . . ?
O3A C19A C20A 118.8(5) . . ?
O3A C19A C18A 123.4(4) . . ?
C20A C19A C18A 117.8(5) . . ?
C19A O3A Mn1 133.5(3) . . ?
C19A O3A Gd1 118.7(3) . . ?
Mn1 O3A Gd1 104.51(15) . . ?
C23A C18A C19A 119.4(5) . . ?
C23A C18A C17A 119.0(5) . . ?
C19A C18A C17A 121.3(5) . . ?
C22A C23A C18A 121.5(5) . . ?
C22A C23A H23A 119.2 . . ?
C18A C23A H23A 119.2 . . ?
C23A C22A C21A 119.2(5) . . ?
C23A C22A C24A 121.2(6) . . ?
C21A C22A C24A 119.5(5) . . ?
C22A C24A H24A 109.5 . . ?
C22A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C22A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C20A C21A C22A 119.6(5) . . ?
C20A C21A H21A 120.2 . . ?
C22A C21A H21A 120.2 . . ?
N3A C17A C18A 115.8(4) . . ?
N3A C17A H17A 108.3 . . ?
C18A C17A H17A 108.3 . . ?
N3A C17A H17B 108.3 . . ?
C18A C17A H17B 108.3 . . ?
H17A C17A H17B 107.4 . . ?
C16A N3A C15A 110.4(4) . . ?
C16A N3A C17A 107.5(4) . . ?
C15A N3A C17A 111.6(4) . . ?
C16A N3A Mn1 108.5(3) . . ?
C15A N3A Mn1 108.0(3) . . ?
C17A N3A Mn1 110.9(3) . . ?
N3A C16A H16A 109.5 . . ?
N3A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
N3A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
N3A C15A C14A 111.9(5) . . ?
N3A C15A H15A 109.2 . . ?
C14A C15A H15A 109.2 . . ?
N3A C15A H15B 109.2 . . ?
C14A C15A H15B 109.2 . . ?
H15A C15A H15B 107.9 . . ?
N2A C14A C15A 112.2(5) . . ?
N2A C14A H14A 109.2 . . ?
C15A C14A H14A 109.2 . . ?
N2A C14A H14B 109.2 . . ?
C15A C14A H14B 109.2 . . ?
H14A C14A H14B 107.9 . . ?
C14A N2A C13A 110.4(5) . . ?
C14A N2A C12A 109.9(4) . . ?
C13A N2A C12A 111.2(5) . . ?
C14A N2A Mn1 108.8(3) . . ?
C13A N2A Mn1 109.0(3) . . ?
C12A N2A Mn1 107.4(3) . . ?
N2A C13A H13A 109.5 . . ?
N2A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
N2A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
N2A C12A C11A 110.8(5) . . ?
N2A C12A H12A 109.5 . . ?
C11A C12A H12A 109.5 . . ?
N2A C12A H12B 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 108.1 . . ?
N1A C11A C12A 111.5(4) . . ?
N1A C11A H11A 109.3 . . ?
C12A C11A H11A 109.3 . . ?
N1A C11A H11B 109.3 . . ?
C12A C11A H11B 109.3 . . ?
H11A C11A H11B 108.0 . . ?
C11A N1A C10A 110.3(4) . . ?
C11A N1A C9A 108.0(4) . . ?
C10A N1A C9A 108.2(4) . . ?
C11A N1A Mn1 107.7(3) . . ?
C10A N1A Mn1 111.7(3) . . ?
C9A N1A Mn1 110.9(3) . . ?
N1A C10A H10A 109.5 . . ?
N1A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
N1A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
N1A C9A C4A 114.9(5) . . ?
N1A C9A H9AA 108.5 . . ?
C4A C9A H9AA 108.5 . . ?
N1A C9A H9AB 108.5 . . ?
C4A C9A H9AB 108.5 . . ?
H9AA C9A H9AB 107.5 . . ?
C3A C4A C5A 119.5(5) . . ?
C3A C4A C9A 119.8(5) . . ?
C5A C4A C9A 120.4(5) . . ?
O2A C3A C4A 122.8(5) . . ?
O2A C3A C2A 119.4(5) . . ?
C4A C3A C2A 117.8(5) . . ?
C3A O2A Mn1 115.8(3) . . ?
C3A O2A Gd1 117.2(3) . . ?
Mn1 O2A Gd1 99.37(13) . . ?
C7A C2A O1A 124.7(5) . . ?
C7A C2A C3A 121.8(5) . . ?
O1A C2A C3A 113.5(5) . . ?
C2A O1A C1A 116.3(4) . . ?
C2A O1A Gd1 114.4(3) . . ?
C1A O1A Gd1 128.3(4) . . ?
O1A C1A H1AA 109.5 . . ?
O1A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
O1A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C2A C7A C6A 120.2(6) . . ?
C2A C7A H7A 119.9 . . ?
C6A C7A H7A 119.9 . . ?
C5A C6A C7A 118.6(6) . . ?
C5A C6A C8A 120.8(6) . . ?
C7A C6A C8A 120.6(6) . . ?
C6A C8A H8AA 109.5 . . ?
C6A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C6A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C6A C5A C4A 121.7(6) . . ?
C6A C5A H5A 119.2 . . ?
C4A C5A H5A 119.2 . . ?
C2P C1P H1PA 109.5 . . ?
C2P C1P H1PB 109.5 . . ?
H1PA C1P H1PB 109.5 . . ?
C2P C1P H1PC 109.5 . . ?
H1PA C1P H1PC 109.5 . . ?
H1PB C1P H1PC 109.5 . . ?

_refine_diff_density_max         4.555
_refine_diff_density_min         -1.614
_refine_diff_density_rms         0.181


# start Validation Reply Form
_vrf_PLAT971_Compound4           
;
PROBLEM: Check Calcd Resid. Dens.  0.88Ang From Gd1             4.83 eA-3  
RESPONSE: This residual density can be usual when heavy atoms are
present in the structure. It appears in the surrounding area of the
lanthanide (Gd1) ion, therefore, it must be its residual density.
In fact, compound 5, which is isostructural is refined with the 
same atoms as 4 and does not show this residual density problem.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_Compound9
_database_code_depnum_ccdc_archive 'CCDC 2169104'
loop_
_audit_author_name
_audit_author_address
'Itziar Oyarzabal'
;BCMaterials
Spain
;
_audit_update_record             
;
2022-05-16 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H74 Dy2 Mn2 N8 O20, 4(C H4 O)'
_chemical_formula_sum            'C56 H90 Dy2 Mn2 N8 O24'
_chemical_formula_weight         1694.23

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'
Dy Dy -0.1892 4.4098 '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'
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                   10.702(2)
_cell_length_b                   12.462(3)
_cell_length_c                   14.270(3)
_cell_angle_alpha                111.316(3)
_cell_angle_beta                 104.241(3)
_cell_angle_gamma                98.203(3)
_cell_volume                     1660.6(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2831
_cell_measurement_theta_min      2.716
_cell_measurement_theta_max      21.991

_exptl_crystal_description       Prismatic
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    2.678
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6611
_exptl_absorpt_correction_T_max  0.7786
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0535 before and 0.0423 after correction.
The Ratio of minimum to maximum transmission is 0.8491.
The λ/2 correction factor is 0.0015.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Axs APEX automatic diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16073
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.619
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5813
_reflns_number_gt                4633
_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       'Bruker Apex II'
_computing_cell_refinement       'Bruker Apex II'
_computing_data_reduction        'Bruker Apex II'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0531P)²] 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         5813
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1052
_refine_ls_wR_factor_gt          0.0975
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.001
_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
Mn1 Mn 0.37749(10) 0.14120(8) 0.29835(7) 0.0181(2) Uani 1 1 d . . . . .
Dy1 Dy 0.62635(3) 0.39225(3) 0.49208(2) 0.01805(11) Uani 1 1 d . . . . .
C1A C 0.6673(6) 0.4564(5) 0.7570(5) 0.0225(15) Uani 1 1 d . . . . .
H1AA H 0.627138 0.498912 0.807275 0.034 Uiso 1 1 calc R U . . .
H1AB H 0.743609 0.510108 0.760105 0.034 Uiso 1 1 calc R U . . .
H1AC H 0.694711 0.393632 0.773761 0.034 Uiso 1 1 calc R U . . .
C2A C 0.4670(6) 0.3110(5) 0.6316(5) 0.0191(14) Uani 1 1 d . . . . .
C3A C 0.4365(6) 0.2098(5) 0.5365(5) 0.0187(14) Uani 1 1 d . . . . .
C4A C 0.3399(6) 0.1121(5) 0.5198(5) 0.0193(15) Uani 1 1 d . . . . .
C5A C 0.2689(6) 0.1198(6) 0.5910(5) 0.0207(15) Uani 1 1 d . . . . .
H5A H 0.202207 0.054005 0.576895 0.025 Uiso 1 1 calc R U . . .
C6A C 0.2949(7) 0.2230(6) 0.6823(5) 0.0223(15) Uani 1 1 d . . . . .
C8A C 0.2131(7) 0.2323(6) 0.7563(5) 0.0292(17) Uani 1 1 d . . . . .
H8AA H 0.135818 0.258082 0.732188 0.044 Uiso 1 1 calc R U . . .
H8AB H 0.266016 0.288870 0.826836 0.044 Uiso 1 1 calc R U . . .
H8AC H 0.185493 0.155729 0.756672 0.044 Uiso 1 1 calc R U . . .
C7A C 0.4000(6) 0.3187(6) 0.7039(5) 0.0217(15) Uani 1 1 d . . . . .
H7A H 0.424523 0.387088 0.766770 0.026 Uiso 1 1 calc R U . . .
C9A C 0.3210(7) -0.0055(5) 0.4299(5) 0.0234(15) Uani 1 1 d . . . . .
H9AA H 0.407506 -0.022182 0.433764 0.028 Uiso 1 1 calc R U . . .
H9AB H 0.266885 -0.067320 0.439870 0.028 Uiso 1 1 calc R U . . .
C10A C 0.1159(6) -0.0128(6) 0.3079(5) 0.0261(16) Uani 1 1 d . . . . .
H10A H 0.073324 -0.075489 0.322294 0.039 Uiso 1 1 calc R U . . .
H10B H 0.071800 -0.025138 0.236179 0.039 Uiso 1 1 calc R U . . .
H10C H 0.110805 0.062570 0.356153 0.039 Uiso 1 1 calc R U . . .
C11A C 0.2674(7) -0.1277(5) 0.2458(5) 0.0253(16) Uani 1 1 d . . . . .
H11A H 0.203822 -0.148849 0.176346 0.030 Uiso 1 1 calc R U . . .
H11B H 0.244170 -0.189938 0.268735 0.030 Uiso 1 1 calc R U . . .
C12A C 0.4053(7) -0.1207(6) 0.2370(5) 0.0280(17) Uani 1 1 d . . . . .
H12A H 0.468254 -0.105429 0.305085 0.034 Uiso 1 1 calc R U . . .
H12B H 0.407122 -0.196401 0.185274 0.034 Uiso 1 1 calc R U . . .
C13A C 0.5921(7) 0.0094(6) 0.2300(6) 0.0311(17) Uani 1 1 d . . . . .
H13A H 0.620841 -0.059027 0.193729 0.047 Uiso 1 1 calc R U . . .
H13B H 0.633600 0.037745 0.305292 0.047 Uiso 1 1 calc R U . . .
H13C H 0.617010 0.071109 0.207852 0.047 Uiso 1 1 calc R U . . .
C14A C 0.3801(7) -0.0669(5) 0.0884(5) 0.0225(15) Uani 1 1 d . . . . .
H14A H 0.291842 -0.118016 0.067909 0.027 Uiso 1 1 calc R U . . .
H14B H 0.431390 -0.113456 0.050315 0.027 Uiso 1 1 calc R U . . .
C15A C 0.3690(7) 0.0379(5) 0.0588(5) 0.0224(15) Uani 1 1 d . . . . .
H15A H 0.457562 0.084547 0.073033 0.027 Uiso 1 1 calc R U . . .
H15B H 0.321551 0.008213 -0.016621 0.027 Uiso 1 1 calc R U . . .
C16A C 0.1540(6) 0.0591(6) 0.0780(5) 0.0239(15) Uani 1 1 d . . . . .
H16A H 0.120201 0.047236 0.005096 0.036 Uiso 1 1 calc R U . . .
H16B H 0.110317 0.110530 0.119156 0.036 Uiso 1 1 calc R U . . .
H16C H 0.137235 -0.016300 0.082489 0.036 Uiso 1 1 calc R U . . .
C17A C 0.3183(6) 0.2300(5) 0.1106(5) 0.0207(15) Uani 1 1 d . . . . .
H17A H 0.277371 0.281190 0.156144 0.025 Uiso 1 1 calc R U . . .
H17B H 0.271759 0.215988 0.037996 0.025 Uiso 1 1 calc R U . . .
C18A C 0.4614(6) 0.2952(5) 0.1393(5) 0.0186(14) Uani 1 1 d . . . . .
C19A C 0.5493(7) 0.3293(5) 0.2405(5) 0.0191(15) Uani 1 1 d . . . . .
C20A C 0.6741(6) 0.4088(5) 0.2709(5) 0.0181(14) Uani 1 1 d . . . . .
C25A C 0.8698(7) 0.5439(6) 0.4141(6) 0.0303(17) Uani 1 1 d . . . . .
H25A H 0.929403 0.511663 0.377664 0.045 Uiso 1 1 calc R U . . .
H25B H 0.910581 0.569561 0.489173 0.045 Uiso 1 1 calc R U . . .
H25C H 0.851253 0.610511 0.399788 0.045 Uiso 1 1 calc R U . . .
C21A C 0.7164(7) 0.4400(5) 0.1971(5) 0.0227(15) Uani 1 1 d . . . . .
H21A H 0.801594 0.488200 0.217192 0.027 Uiso 1 1 calc R U . . .
C22A C 0.6309(7) 0.3987(5) 0.0935(5) 0.0242(16) Uani 1 1 d . . . . .
C24A C 0.6769(8) 0.4299(6) 0.0123(5) 0.0336(18) Uani 1 1 d . . . . .
H24A H 0.731691 0.379248 -0.013728 0.050 Uiso 1 1 calc R U . . .
H24B H 0.727540 0.511601 0.044817 0.050 Uiso 1 1 calc R U . . .
H24C H 0.600664 0.418499 -0.045796 0.050 Uiso 1 1 calc R U . . .
C23A C 0.5041(7) 0.3298(5) 0.0671(5) 0.0218(15) Uani 1 1 d . . . . .
H23A H 0.444993 0.305595 -0.000996 0.026 Uiso 1 1 calc R U . . .
N1A N 0.2575(5) -0.0132(4) 0.3220(4) 0.0216(13) Uani 1 1 d . . . . .
N2A N 0.4459(6) -0.0239(4) 0.2039(4) 0.0229(13) Uani 1 1 d . . . . .
N3A N 0.2981(5) 0.1140(4) 0.1194(4) 0.0215(13) Uani 1 1 d . . . . .
O1A O 0.5719(4) 0.4059(3) 0.6515(3) 0.0198(10) Uani 1 1 d . . . . .
O2A O 0.5018(4) 0.2081(3) 0.4656(3) 0.0183(10) Uani 1 1 d . . . . .
O3A O 0.5203(4) 0.2959(3) 0.3145(3) 0.0195(10) Uani 1 1 d . . . . .
O4A O 0.7470(4) 0.4533(4) 0.3774(3) 0.0204(10) Uani 1 1 d . . . . .
N1C N 0.8335(6) 0.2673(5) 0.5285(5) 0.0289(14) Uani 1 1 d . . . . .
O2C O 0.7973(5) 0.3306(4) 0.6051(4) 0.0281(11) Uani 1 1 d . . . . .
O1C O 0.7781(5) 0.2654(4) 0.4389(4) 0.0298(11) Uani 1 1 d . . . . .
O3C O 0.9165(5) 0.2114(4) 0.5406(4) 0.0349(13) Uani 1 1 d . . . . .
C1P C 0.7170(7) 0.6416(6) 0.6083(5) 0.0200(15) Uani 1 1 d . . . . .
O1P O 0.2445(4) 0.2489(3) 0.3335(3) 0.0196(10) Uani 1 1 d . . . . .
O2P O 0.6004(4) 0.5894(3) 0.5343(3) 0.0201(10) Uani 1 1 d . . . . .
O3P O 0.7911(4) 0.5686(3) 0.6185(3) 0.0193(10) Uani 1 1 d . . . . .
C1M C 0.9061(8) 0.2287(6) 0.2300(6) 0.040(2) Uani 1 1 d . . . . .
H1MA H 0.948752 0.165072 0.225646 0.060 Uiso 1 1 calc R U . . .
H1MB H 0.819201 0.197721 0.177334 0.060 Uiso 1 1 calc R U . . .
H1MC H 0.897639 0.263936 0.299401 0.060 Uiso 1 1 calc R U . . .
O1M O 0.9859(5) 0.3184(5) 0.2112(4) 0.0384(13) Uani 1 1 d . . . . .
H1M H 1.059531 0.345988 0.257058 0.058 Uiso 1 1 calc R U . . .
C2M C 1.0291(8) 0.3420(7) -0.0122(7) 0.051(2) Uani 1 1 d . . . . .
H2MA H 1.016819 0.415742 0.032865 0.076 Uiso 1 1 calc R U . . .
H2MB H 0.995139 0.329983 -0.085068 0.076 Uiso 1 1 calc R U . . .
H2MC H 1.122449 0.344886 0.005879 0.076 Uiso 1 1 calc R U . . .
O2M O 0.9612(6) 0.2487(4) 0.0020(4) 0.0440(14) Uani 1 1 d . . . . .
H2M H 0.961731 0.271731 0.063740 0.066 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
Mn1 O1P 2.117(4) . ?
Mn1 O3A 2.184(4) . ?
Mn1 O2A 2.199(4) . ?
Mn1 N1A 2.333(5) . ?
Mn1 N2A 2.341(5) . ?
Mn1 N3A 2.362(5) . ?
Mn1 Dy1 3.4979(11) . ?
Dy1 O3A 2.266(4) . ?
Dy1 O2A 2.331(4) . ?
Dy1 O3P 2.375(4) . ?
Dy1 O2P 2.382(4) . ?
Dy1 O2P 2.420(4) 2_666 ?
Dy1 O1A 2.437(4) . ?
Dy1 O1C 2.485(5) . ?
Dy1 O2C 2.528(4) . ?
Dy1 O4A 2.567(4) . ?
Dy1 C1P 2.819(6) . ?
Dy1 N1C 2.936(6) . ?
C1A O1A 1.441(7) . ?
C2A C7A 1.378(9) . ?
C2A O1A 1.400(7) . ?
C2A C3A 1.400(9) . ?
C3A O2A 1.360(7) . ?
C3A C4A 1.385(8) . ?
C4A C5A 1.396(9) . ?
C4A C9A 1.502(8) . ?
C5A C6A 1.389(9) . ?
C6A C7A 1.401(9) . ?
C6A C8A 1.512(9) . ?
C9A N1A 1.484(8) . ?
C10A N1A 1.479(8) . ?
C11A N1A 1.484(8) . ?
C11A C12A 1.505(9) . ?
C12A N2A 1.494(8) . ?
C13A N2A 1.475(8) . ?
C14A N2A 1.476(8) . ?
C14A C15A 1.523(8) . ?
C15A N3A 1.468(8) . ?
C16A N3A 1.467(8) . ?
C17A N3A 1.486(7) . ?
C17A C18A 1.505(9) . ?
C18A C19A 1.387(9) . ?
C18A C23A 1.399(8) . ?
C19A O3A 1.351(7) . ?
C19A C20A 1.407(9) . ?
C20A O4A 1.381(7) . ?
C20A C21A 1.394(9) . ?
C25A O4A 1.444(8) . ?
C21A C22A 1.391(9) . ?
C22A C23A 1.379(9) . ?
C22A C24A 1.513(9) . ?
N1C O3C 1.221(7) . ?
N1C O1C 1.261(7) . ?
N1C O2C 1.279(7) . ?
C1P O1P 1.253(7) 2_666 ?
C1P O2P 1.310(7) . ?
C1P O3P 1.312(7) . ?
C1M O1M 1.452(8) . ?
C2M O2M 1.387(8) . ?

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
O1P Mn1 O3A 89.31(16) . . ?
O1P Mn1 O2A 93.82(16) . . ?
O3A Mn1 O2A 78.87(15) . . ?
O1P Mn1 N1A 93.09(17) . . ?
O3A Mn1 N1A 166.32(17) . . ?
O2A Mn1 N1A 87.53(17) . . ?
O1P Mn1 N2A 157.02(18) . . ?
O3A Mn1 N2A 105.07(17) . . ?
O2A Mn1 N2A 106.34(17) . . ?
N1A Mn1 N2A 77.21(18) . . ?
O1P Mn1 N3A 89.01(17) . . ?
O3A Mn1 N3A 83.39(17) . . ?
O2A Mn1 N3A 161.98(17) . . ?
N1A Mn1 N3A 110.11(18) . . ?
N2A Mn1 N3A 75.28(18) . . ?
O1P Mn1 Dy1 85.05(12) . . ?
O3A Mn1 Dy1 39.03(11) . . ?
O2A Mn1 Dy1 40.85(10) . . ?
N1A Mn1 Dy1 127.77(13) . . ?
N2A Mn1 Dy1 117.42(14) . . ?
N3A Mn1 Dy1 122.01(13) . . ?
O3A Dy1 O2A 74.52(14) . . ?
O3A Dy1 O3P 140.27(14) . . ?
O2A Dy1 O3P 144.69(14) . . ?
O3A Dy1 O2P 103.79(14) . . ?
O2A Dy1 O2P 137.70(15) . . ?
O3P Dy1 O2P 55.13(14) . . ?
O3A Dy1 O2P 74.31(14) . 2_666 ?
O2A Dy1 O2P 74.92(14) . 2_666 ?
O3P Dy1 O2P 114.24(14) . 2_666 ?
O2P Dy1 O2P 64.41(17) . 2_666 ?
O3A Dy1 O1A 135.77(14) . . ?
O2A Dy1 O1A 69.62(14) . . ?
O3P Dy1 O1A 80.71(14) . . ?
O2P Dy1 O1A 86.70(14) . . ?
O2P Dy1 O1A 72.08(14) 2_666 . ?
O3A Dy1 O1C 79.65(15) . . ?
O2A Dy1 O1C 79.71(15) . . ?
O3P Dy1 O1C 98.19(15) . . ?
O2P Dy1 O1C 142.40(15) . . ?
O2P Dy1 O1C 147.52(15) 2_666 . ?
O1A Dy1 O1C 117.28(14) . . ?
O3A Dy1 O2C 127.24(15) . . ?
O2A Dy1 O2C 79.18(14) . . ?
O3P Dy1 O2C 72.85(14) . . ?
O2P Dy1 O2C 125.88(15) . . ?
O2P Dy1 O2C 139.57(14) 2_666 . ?
O1A Dy1 O2C 70.03(15) . . ?
O1C Dy1 O2C 50.87(15) . . ?
O3A Dy1 O4A 65.12(14) . . ?
O2A Dy1 O4A 131.40(14) . . ?
O3P Dy1 O4A 77.26(14) . . ?
O2P Dy1 O4A 79.68(14) . . ?
O2P Dy1 O4A 116.16(13) 2_666 . ?
O1A Dy1 O4A 157.93(14) . . ?
O1C Dy1 O4A 67.77(14) . . ?
O2C Dy1 O4A 104.26(14) . . ?
O3A Dy1 C1P 125.50(16) . . ?
O2A Dy1 C1P 150.12(16) . . ?
O3P Dy1 C1P 27.60(16) . . ?
O2P Dy1 C1P 27.58(16) . . ?
O2P Dy1 C1P 88.79(17) 2_666 . ?
O1A Dy1 C1P 81.68(15) . . ?
O1C Dy1 C1P 122.52(17) . . ?
O2C Dy1 C1P 99.14(16) . . ?
O4A Dy1 C1P 78.20(15) . . ?
O3A Dy1 N1C 103.19(16) . . ?
O2A Dy1 N1C 77.77(14) . . ?
O3P Dy1 N1C 85.75(15) . . ?
O2P Dy1 N1C 140.33(15) . . ?
O2P Dy1 N1C 152.22(14) 2_666 . ?
O1A Dy1 N1C 93.77(15) . . ?
O1C Dy1 N1C 25.17(15) . . ?
O2C Dy1 N1C 25.71(15) . . ?
O4A Dy1 N1C 85.98(15) . . ?
C1P Dy1 N1C 113.27(17) . . ?
O3A Dy1 Mn1 37.36(10) . . ?
O2A Dy1 Mn1 38.09(10) . . ?
O3P Dy1 Mn1 176.95(10) . . ?
O2P Dy1 Mn1 122.20(11) . . ?
O2P Dy1 Mn1 64.11(10) 2_666 . ?
O1A Dy1 Mn1 100.90(10) . . ?
O1C Dy1 Mn1 83.41(11) . . ?
O2C Dy1 Mn1 110.11(10) . . ?
O4A Dy1 Mn1 101.05(10) . . ?
C1P Dy1 Mn1 149.78(13) . . ?
N1C Dy1 Mn1 96.70(11) . . ?
C7A C2A O1A 120.6(5) . . ?
C7A C2A C3A 122.9(6) . . ?
O1A C2A C3A 116.5(5) . . ?
O2A C3A C4A 122.2(6) . . ?
O2A C3A C2A 120.8(6) . . ?
C4A C3A C2A 117.0(6) . . ?
C3A C4A C5A 120.5(6) . . ?
C3A C4A C9A 119.2(6) . . ?
C5A C4A C9A 120.0(6) . . ?
C6A C5A C4A 121.9(6) . . ?
C5A C6A C7A 117.6(6) . . ?
C5A C6A C8A 121.4(6) . . ?
C7A C6A C8A 120.9(6) . . ?
C2A C7A C6A 119.8(6) . . ?
N1A C9A C4A 115.3(5) . . ?
N1A C11A C12A 112.0(5) . . ?
N2A C12A C11A 110.8(5) . . ?
N2A C14A C15A 110.3(5) . . ?
N3A C15A C14A 111.1(5) . . ?
N3A C17A C18A 115.5(5) . . ?
C19A C18A C23A 119.4(6) . . ?
C19A C18A C17A 120.1(5) . . ?
C23A C18A C17A 120.3(6) . . ?
O3A C19A C18A 124.1(6) . . ?
O3A C19A C20A 117.4(6) . . ?
C18A C19A C20A 118.4(6) . . ?
O4A C20A C21A 124.1(6) . . ?
O4A C20A C19A 114.8(5) . . ?
C21A C20A C19A 121.0(6) . . ?
C22A C21A C20A 119.9(6) . . ?
C23A C22A C21A 118.6(6) . . ?
C23A C22A C24A 121.1(6) . . ?
C21A C22A C24A 120.3(6) . . ?
C22A C23A C18A 122.2(6) . . ?
C10A N1A C11A 110.2(5) . . ?
C10A N1A C9A 108.8(5) . . ?
C11A N1A C9A 106.5(5) . . ?
C10A N1A Mn1 113.5(4) . . ?
C11A N1A Mn1 108.0(4) . . ?
C9A N1A Mn1 109.6(4) . . ?
C13A N2A C14A 110.3(5) . . ?
C13A N2A C12A 110.1(5) . . ?
C14A N2A C12A 108.6(5) . . ?
C13A N2A Mn1 109.3(4) . . ?
C14A N2A Mn1 110.8(4) . . ?
C12A N2A Mn1 107.6(4) . . ?
C16A N3A C15A 111.2(5) . . ?
C16A N3A C17A 107.2(5) . . ?
C15A N3A C17A 109.9(5) . . ?
C16A N3A Mn1 108.4(4) . . ?
C15A N3A Mn1 108.8(4) . . ?
C17A N3A Mn1 111.2(4) . . ?
C2A O1A C1A 114.7(4) . . ?
C2A O1A Dy1 112.8(3) . . ?
C1A O1A Dy1 124.6(4) . . ?
C3A O2A Mn1 116.5(4) . . ?
C3A O2A Dy1 116.0(3) . . ?
Mn1 O2A Dy1 101.06(15) . . ?
C19A O3A Mn1 131.1(4) . . ?
C19A O3A Dy1 125.2(4) . . ?
Mn1 O3A Dy1 103.60(16) . . ?
C20A O4A C25A 116.7(5) . . ?
C20A O4A Dy1 115.1(3) . . ?
C25A O4A Dy1 127.2(4) . . ?
O3C N1C O1C 121.5(6) . . ?
O3C N1C O2C 122.5(6) . . ?
O1C N1C O2C 116.0(5) . . ?
O3C N1C Dy1 177.6(5) . . ?
O1C N1C Dy1 57.0(3) . . ?
O2C N1C Dy1 59.0(3) . . ?
N1C O2C Dy1 95.3(4) . . ?
N1C O1C Dy1 97.8(4) . . ?
O1P C1P O2P 123.9(6) 2_666 . ?
O1P C1P O3P 121.9(6) 2_666 . ?
O2P C1P O3P 114.2(5) . . ?
O1P C1P Dy1 175.2(4) 2_666 . ?
O2P C1P Dy1 57.3(3) . . ?
O3P C1P Dy1 57.0(3) . . ?
C1P O1P Mn1 123.0(4) 2_666 . ?
C1P O2P Dy1 95.1(3) . . ?
C1P O2P Dy1 137.7(4) . 2_666 ?
Dy1 O2P Dy1 115.59(17) . 2_666 ?
C1P O3P Dy1 95.4(4) . . ?

_refine_diff_density_max         1.873
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.157

####################################################################### 
# 
# 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_Compound7
_database_code_depnum_ccdc_archive 'CCDC 1561143'
loop_
_audit_author_name
_audit_author_address
'Itziar Oyarzabal'
;BCMaterials
Spain
;
_audit_update_record             
;
2022-05-16 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H46 Dy Mn N5 O12, 2(C2 H3 N)'
_chemical_formula_sum            'C44 H52 Dy Mn N7 O12'
_chemical_formula_weight         1088.36

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'
Dy Dy -0.1892 4.4098 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   13.4614(16)
_cell_length_b                   23.617(3)
_cell_length_c                   14.8845(18)
_cell_angle_alpha                90
_cell_angle_beta                 102.6754(12)
_cell_angle_gamma                90
_cell_volume                     4616.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      0.6216
_cell_measurement_theta_max      0.7457

_exptl_crystal_description       Prismatic
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_F_000             2208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.948
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6216
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0580 before and 0.0382 after correction.
The Ratio of minimum to maximum transmission is 0.8336.
The λ/2 correction factor is 0.0015.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44747
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.646
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8111
_reflns_number_gt                7795
_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       'Bruker ApexII'
_computing_cell_refinement       'Bruker ApexII'
_computing_data_reduction        'Bruker ApexII'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0267P)²+3.9464P] 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         8111
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0212
_refine_ls_R_factor_gt           0.0203
_refine_ls_wR_factor_ref         0.0511
_refine_ls_wR_factor_gt          0.0505
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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
Mn1 Mn 0.70938(2) 0.01479(2) 0.85514(2) 0.01393(7) Uani 1 1 d . . . . .
Dy1 Dy 0.82271(2) 0.14328(2) 0.82615(2) 0.01394(4) Uani 1 1 d . . . . .
C1A C 0.8678(2) 0.23908(9) 1.01010(16) 0.0297(5) Uani 1 1 d . . . . .
H1AA H 0.808461 0.251736 1.030117 0.045 Uiso 1 1 calc R U . . .
H1AB H 0.876007 0.261078 0.957958 0.045 Uiso 1 1 calc R U . . .
H1AC H 0.926765 0.243654 1.059260 0.045 Uiso 1 1 calc R U . . .
C2A C 0.84439(15) 0.14181(8) 1.05270(14) 0.0163(4) Uani 1 1 d . . . . .
C3A C 0.82855(14) 0.08561(8) 1.02125(13) 0.0154(4) Uani 1 1 d . . . . .
C4A C 0.81817(15) 0.04403(8) 1.08614(14) 0.0159(4) Uani 1 1 d . . . . .
C5A C 0.81770(15) 0.05978(9) 1.17619(14) 0.0186(4) Uani 1 1 d . . . . .
H5A H 0.808885 0.031969 1.217992 0.022 Uiso 1 1 calc R U . . .
C6A C 0.82998(16) 0.11565(9) 1.20565(14) 0.0192(4) Uani 1 1 d . . . . .
C8A C 0.82679(18) 0.13129(10) 1.30355(15) 0.0251(5) Uani 1 1 d . . . . .
H8AA H 0.770036 0.112799 1.320428 0.038 Uiso 1 1 calc R U . . .
H8AB H 0.819500 0.171563 1.308008 0.038 Uiso 1 1 calc R U . . .
H8AC H 0.888805 0.119426 1.344343 0.038 Uiso 1 1 calc R U . . .
C7A C 0.84487(16) 0.15687(9) 1.14246(14) 0.0190(4) Uani 1 1 d . . . . .
H7A H 0.855102 0.194444 1.160881 0.023 Uiso 1 1 calc R U . . .
C9A C 0.81250(15) -0.01724(8) 1.05813(13) 0.0171(4) Uani 1 1 d . . . . .
H9AA H 0.871110 -0.026121 1.032696 0.020 Uiso 1 1 calc R U . . .
H9AB H 0.816637 -0.040385 1.112665 0.020 Uiso 1 1 calc R U . . .
C10A C 0.62920(16) -0.02595(9) 1.03121(15) 0.0216(4) Uani 1 1 d . . . . .
H10A H 0.568383 -0.035997 0.987114 0.032 Uiso 1 1 calc R U . . .
H10B H 0.624713 0.012746 1.049683 0.032 Uiso 1 1 calc R U . . .
H10C H 0.636625 -0.050135 1.084107 0.032 Uiso 1 1 calc R U . . .
C11A C 0.72435(16) -0.09291(8) 0.96168(14) 0.0199(4) Uani 1 1 d . . . . .
H11A H 0.659612 -0.103966 0.922823 0.024 Uiso 1 1 calc R U . . .
H11B H 0.736064 -0.116481 1.016367 0.024 Uiso 1 1 calc R U . . .
C12A C 0.80857(16) -0.10366(9) 0.91011(14) 0.0201(4) Uani 1 1 d . . . . .
H12A H 0.873843 -0.101432 0.953350 0.024 Uiso 1 1 calc R U . . .
H12B H 0.801315 -0.141791 0.885308 0.024 Uiso 1 1 calc R U . . .
C13A C 0.91425(16) -0.04571(10) 0.83302(16) 0.0246(5) Uani 1 1 d . . . . .
H13A H 0.953470 -0.078583 0.825254 0.037 Uiso 1 1 calc R U . . .
H13B H 0.943935 -0.027683 0.890440 0.037 Uiso 1 1 calc R U . . .
H13C H 0.913917 -0.019752 0.783325 0.037 Uiso 1 1 calc R U . . .
C14A C 0.76200(17) -0.08840(9) 0.74241(14) 0.0213(4) Uani 1 1 d . . . . .
H14A H 0.787665 -0.126647 0.740277 0.026 Uiso 1 1 calc R U . . .
H14B H 0.782642 -0.066714 0.694245 0.026 Uiso 1 1 calc R U . . .
C15A C 0.64642(17) -0.09016(9) 0.72362(15) 0.0220(4) Uani 1 1 d . . . . .
H15A H 0.620235 -0.103833 0.661476 0.026 Uiso 1 1 calc R U . . .
H15B H 0.625623 -0.116636 0.765810 0.026 Uiso 1 1 calc R U . . .
C16A C 0.49917(16) -0.04103(10) 0.75403(15) 0.0239(5) Uani 1 1 d . . . . .
H16A H 0.455838 -0.060506 0.703675 0.036 Uiso 1 1 calc R U . . .
H16B H 0.470561 -0.004619 0.761924 0.036 Uiso 1 1 calc R U . . .
H16C H 0.504816 -0.062817 0.809372 0.036 Uiso 1 1 calc R U . . .
C17A C 0.58662(15) 0.00025(9) 0.64704(14) 0.0188(4) Uani 1 1 d . . . . .
H17A H 0.551887 0.035126 0.655823 0.023 Uiso 1 1 calc R U . . .
H17B H 0.541907 -0.020867 0.598574 0.023 Uiso 1 1 calc R U . . .
C18A C 0.68159(16) 0.01528(8) 0.61421(14) 0.0180(4) Uani 1 1 d . . . . .
C19A C 0.75401(15) 0.05020(8) 0.66804(13) 0.0162(4) Uani 1 1 d . . . . .
C20A C 0.83917(16) 0.06727(9) 0.63530(14) 0.0176(4) Uani 1 1 d . . . . .
C25A C 0.99609(18) 0.11975(11) 0.66931(17) 0.0318(6) Uani 1 1 d . . . . .
H25A H 1.035871 0.086608 0.664472 0.048 Uiso 1 1 calc R U . . .
H25B H 1.034308 0.144749 0.714963 0.048 Uiso 1 1 calc R U . . .
H25C H 0.979870 0.138768 0.610910 0.048 Uiso 1 1 calc R U . . .
C21A C 0.85443(17) 0.04870(9) 0.55117(14) 0.0216(4) Uani 1 1 d . . . . .
H21A H 0.911644 0.060224 0.530561 0.026 Uiso 1 1 calc R U . . .
C22A C 0.78309(17) 0.01245(9) 0.49731(14) 0.0216(5) Uani 1 1 d . . . . .
C24A C 0.8002(2) -0.01032(10) 0.40706(15) 0.0291(5) Uani 1 1 d . . . . .
H24A H 0.813923 -0.050195 0.412853 0.044 Uiso 1 1 calc R U . . .
H24B H 0.857060 0.008748 0.391453 0.044 Uiso 1 1 calc R U . . .
H24C H 0.740332 -0.003982 0.359518 0.044 Uiso 1 1 calc R U . . .
C23A C 0.69706(17) -0.00325(9) 0.52915(14) 0.0210(4) Uani 1 1 d . . . . .
H23A H 0.648776 -0.026639 0.492894 0.025 Uiso 1 1 calc R U . . .
N1A N 0.71827(13) -0.03281(7) 0.98926(11) 0.0164(3) Uani 1 1 d . . . . .
N2A N 0.80833(13) -0.06288(7) 0.83308(11) 0.0182(4) Uani 1 1 d . . . . .
N3A N 0.60134(13) -0.03357(7) 0.73416(11) 0.0173(4) Uani 1 1 d . . . . .
O1A O 0.85627(11) 0.18022(6) 0.98451(9) 0.0184(3) Uani 1 1 d . . . . .
O2A O 0.82496(10) 0.07308(6) 0.93270(9) 0.0150(3) Uani 1 1 d . . . . .
O3A O 0.74592(10) 0.06758(6) 0.75226(9) 0.0164(3) Uani 1 1 d . . . . .
O4A O 0.90347(11) 0.10346(6) 0.69565(10) 0.0206(3) Uani 1 1 d . . . . .
N1C N 0.71713(14) 0.23146(8) 0.71007(13) 0.0231(4) Uani 1 1 d . . . . .
O1C O 0.73333(13) 0.18278(6) 0.67969(10) 0.0274(4) Uani 1 1 d . . . . .
O2C O 0.76481(11) 0.24290(6) 0.79116(10) 0.0241(3) Uani 1 1 d . . . . .
O3C O 0.65868(13) 0.26497(7) 0.66313(11) 0.0347(4) Uani 1 1 d . . . . .
N1D N 1.03263(13) 0.17481(8) 0.88767(12) 0.0199(4) Uani 1 1 d . . . . .
O1D O 0.96658(11) 0.20786(6) 0.83872(10) 0.0209(3) Uani 1 1 d . . . . .
O2D O 1.00520(11) 0.12383(6) 0.89303(10) 0.0211(3) Uani 1 1 d . . . . .
O3D O 1.11651(11) 0.19208(7) 0.92637(11) 0.0304(4) Uani 1 1 d . . . . .
C1P C 0.41432(15) 0.16499(8) 0.81897(14) 0.0181(4) Uani 1 1 d . . . . .
C2P C 0.40778(17) 0.14446(8) 0.72732(15) 0.0204(5) Uani 1 1 d . . . . .
H2P H 0.461813 0.124059 0.713905 0.025 Uiso 1 1 calc R U . . .
C3P C 0.32383(18) 0.15434(10) 0.65967(16) 0.0246(5) Uani 1 1 d . . . . .
H3P H 0.320492 0.139962 0.600920 0.030 Uiso 1 1 calc R U . . .
C4P C 0.24095(17) 0.18648(10) 0.67780(16) 0.0261(5) Uani 1 1 d . . . . .
H4P H 0.183717 0.192657 0.630972 0.031 Uiso 1 1 calc R U . . .
C5P C 0.24484(16) 0.20810(9) 0.76269(16) 0.0235(5) Uani 1 1 d . . . . .
H5P H 0.190618 0.229574 0.773240 0.028 Uiso 1 1 calc R U . . .
C6P C 0.33112(15) 0.19842(9) 0.83647(14) 0.0193(4) Uani 1 1 d . . . . .
C7P C 0.33655(16) 0.22040(9) 0.92436(15) 0.0202(4) Uani 1 1 d . . . . .
H7P H 0.284606 0.243869 0.934468 0.024 Uiso 1 1 calc R U . . .
C8P C 0.41769(16) 0.20812(8) 0.99734(15) 0.0189(4) Uani 1 1 d . . . . .
C9P C 0.42043(17) 0.22726(9) 1.08898(16) 0.0242(5) Uani 1 1 d . . . . .
H9P H 0.368382 0.250366 1.099877 0.029 Uiso 1 1 calc R U . . .
C10P C 0.49731(17) 0.21245(10) 1.16038(16) 0.0265(5) Uani 1 1 d . . . . .
H10P H 0.497304 0.225055 1.219573 0.032 Uiso 1 1 calc R U . . .
C11P C 0.57809(17) 0.17754(10) 1.14450(15) 0.0245(5) Uani 1 1 d . . . . .
H11P H 0.630290 0.167239 1.193782 0.029 Uiso 1 1 calc R U . . .
C12P C 0.57997(16) 0.15907(9) 1.05833(15) 0.0206(4) Uani 1 1 d . . . . .
H12P H 0.634135 0.136978 1.049312 0.025 Uiso 1 1 calc R U . . .
C13P C 0.49973(15) 0.17317(8) 0.98140(14) 0.0172(4) Uani 1 1 d . . . . .
C14P C 0.49764(15) 0.15379(8) 0.89175(14) 0.0166(4) Uani 1 1 d . . . . .
C15P C 0.58902(15) 0.12213(9) 0.87306(13) 0.0159(4) Uani 1 1 d . . . . .
O1P O 0.58713(10) 0.06901(6) 0.87494(10) 0.0179(3) Uani 1 1 d . . . . .
O2P O 0.66022(11) 0.15261(6) 0.85732(10) 0.0177(3) Uani 1 1 d . . . . .
C1E C 0.54923(18) 0.13859(9) 0.50295(15) 0.0230(5) Uani 1 1 d . . . . .
C2E C 0.6348(2) 0.16250(12) 0.46816(17) 0.0368(6) Uani 1 1 d . . . . .
H2EA H 0.692362 0.137586 0.483563 0.055 Uiso 1 1 calc R U . . .
H2EB H 0.652609 0.198879 0.495789 0.055 Uiso 1 1 calc R U . . .
H2EC H 0.615052 0.166594 0.402484 0.055 Uiso 1 1 calc R U . . .
N1E N 0.48361(17) 0.11915(9) 0.52598(15) 0.0353(5) Uani 1 1 d . . . . .
C1F C 0.5824(2) 0.33613(13) 0.91811(19) 0.0415(7) Uani 1 1 d . . . . .
C2F C 0.5627(2) 0.29244(11) 0.8483(2) 0.0393(6) Uani 1 1 d . . . . .
H2FA H 0.499428 0.273999 0.849592 0.059 Uiso 1 1 calc R U . . .
H2FB H 0.616856 0.265174 0.860192 0.059 Uiso 1 1 calc R U . . .
H2FC H 0.558565 0.309156 0.788813 0.059 Uiso 1 1 calc R U . . .
N1F N 0.5946(3) 0.37074(15) 0.9727(2) 0.0758(10) Uani 1 1 d . . . . .


_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
Mn1 O3A 2.1147(14) . ?
Mn1 O1P 2.1557(14) . ?
Mn1 O2A 2.2046(14) . ?
Mn1 N1A 2.2712(17) . ?
Mn1 N2A 2.3322(17) . ?
Mn1 N3A 2.3479(17) . ?
Mn1 Dy1 3.4657(4) . ?
Dy1 O3A 2.2306(14) . ?
Dy1 O2A 2.2900(13) . ?
Dy1 O2P 2.3438(14) . ?
Dy1 O1C 2.4330(15) . ?
Dy1 O1D 2.4398(14) . ?
Dy1 O1A 2.4605(14) . ?
Dy1 O2D 2.4827(15) . ?
Dy1 O2C 2.4972(15) . ?
Dy1 O4A 2.6011(14) . ?
Dy1 N1D 2.8710(18) . ?
Dy1 N1C 2.8749(18) . ?
C1A O1A 1.441(3) . ?
C2A C7A 1.381(3) . ?
C2A O1A 1.396(2) . ?
C2A C3A 1.408(3) . ?
C3A O2A 1.341(2) . ?
C3A C4A 1.406(3) . ?
C4A C5A 1.392(3) . ?
C4A C9A 1.503(3) . ?
C5A C6A 1.389(3) . ?
C6A C7A 1.398(3) . ?
C6A C8A 1.513(3) . ?
C9A N1A 1.491(3) . ?
C10A N1A 1.477(3) . ?
C11A N1A 1.485(3) . ?
C11A C12A 1.523(3) . ?
C12A N2A 1.497(3) . ?
C13A N2A 1.482(3) . ?
C14A N2A 1.485(3) . ?
C14A C15A 1.520(3) . ?
C15A N3A 1.490(3) . ?
C16A N3A 1.479(3) . ?
C17A N3A 1.499(3) . ?
C17A C18A 1.508(3) . ?
C18A C19A 1.389(3) . ?
C18A C23A 1.398(3) . ?
C19A O3A 1.346(2) . ?
C19A C20A 1.400(3) . ?
C20A C21A 1.384(3) . ?
C20A O4A 1.395(2) . ?
C25A O4A 1.439(3) . ?
C21A C22A 1.400(3) . ?
C22A C23A 1.394(3) . ?
C22A C24A 1.511(3) . ?
N1C O3C 1.222(2) . ?
N1C O2C 1.266(2) . ?
N1C O1C 1.272(2) . ?
N1D O3D 1.220(2) . ?
N1D O2D 1.267(2) . ?
N1D O1D 1.283(2) . ?
C1P C14P 1.403(3) . ?
C1P C2P 1.432(3) . ?
C1P C6P 1.440(3) . ?
C2P C3P 1.359(3) . ?
C3P C4P 1.423(3) . ?
C4P C5P 1.353(3) . ?
C5P C6P 1.431(3) . ?
C6P C7P 1.394(3) . ?
C7P C8P 1.392(3) . ?
C8P C9P 1.430(3) . ?
C8P C13P 1.440(3) . ?
C9P C10P 1.356(3) . ?
C10P C11P 1.425(3) . ?
C11P C12P 1.360(3) . ?
C12P C13P 1.430(3) . ?
C13P C14P 1.405(3) . ?
C14P C15P 1.516(3) . ?
C15P O1P 1.255(3) . ?
C15P O2P 1.261(2) . ?
C1E N1E 1.114(3) . ?
C1E C2E 1.475(3) . ?
C1F N1F 1.138(4) . ?
C1F C2F 1.447(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3A Mn1 O1P 93.13(5) . . ?
O3A Mn1 O2A 76.20(5) . . ?
O1P Mn1 O2A 91.70(5) . . ?
O3A Mn1 N1A 162.27(6) . . ?
O1P Mn1 N1A 93.92(6) . . ?
O2A Mn1 N1A 87.35(5) . . ?
O3A Mn1 N2A 97.53(6) . . ?
O1P Mn1 N2A 164.40(6) . . ?
O2A Mn1 N2A 101.86(6) . . ?
N1A Mn1 N2A 79.21(6) . . ?
O3A Mn1 N3A 86.26(6) . . ?
O1P Mn1 N3A 91.77(6) . . ?
O2A Mn1 N3A 162.28(6) . . ?
N1A Mn1 N3A 109.73(6) . . ?
N2A Mn1 N3A 77.66(6) . . ?
O3A Mn1 Dy1 38.27(4) . . ?
O1P Mn1 Dy1 82.36(4) . . ?
O2A Mn1 Dy1 40.46(3) . . ?
N1A Mn1 Dy1 127.09(4) . . ?
N2A Mn1 Dy1 112.99(5) . . ?
N3A Mn1 Dy1 123.09(4) . . ?
O3A Dy1 O2A 72.27(5) . . ?
O3A Dy1 O2P 79.70(5) . . ?
O2A Dy1 O2P 78.58(5) . . ?
O3A Dy1 O1C 77.35(5) . . ?
O2A Dy1 O1C 145.79(5) . . ?
O2P Dy1 O1C 80.90(5) . . ?
O3A Dy1 O1D 144.39(5) . . ?
O2A Dy1 O1D 120.65(5) . . ?
O2P Dy1 O1D 133.28(5) . . ?
O1C Dy1 O1D 93.28(5) . . ?
O3A Dy1 O1A 136.41(5) . . ?
O2A Dy1 O1A 67.76(5) . . ?
O2P Dy1 O1A 76.13(5) . . ?
O1C Dy1 O1A 132.31(5) . . ?
O1D Dy1 O1A 74.28(5) . . ?
O3A Dy1 O2D 111.11(5) . . ?
O2A Dy1 O2D 74.14(5) . . ?
O2P Dy1 O2D 145.32(5) . . ?
O1C Dy1 O2D 132.96(5) . . ?
O1D Dy1 O2D 52.12(5) . . ?
O1A Dy1 O2D 73.98(5) . . ?
O3A Dy1 O2C 124.24(5) . . ?
O2A Dy1 O2C 141.50(5) . . ?
O2P Dy1 O2C 71.98(5) . . ?
O1C Dy1 O2C 51.79(5) . . ?
O1D Dy1 O2C 68.48(5) . . ?
O1A Dy1 O2C 81.32(5) . . ?
O2D Dy1 O2C 119.61(5) . . ?
O3A Dy1 O4A 64.31(5) . . ?
O2A Dy1 O4A 108.13(5) . . ?
O2P Dy1 O4A 137.98(5) . . ?
O1C Dy1 O4A 71.04(5) . . ?
O1D Dy1 O4A 80.13(5) . . ?
O1A Dy1 O4A 145.55(5) . . ?
O2D Dy1 O4A 72.16(5) . . ?
O2C Dy1 O4A 110.33(5) . . ?
O3A Dy1 N1D 133.03(5) . . ?
O2A Dy1 N1D 95.99(5) . . ?
O2P Dy1 N1D 143.95(5) . . ?
O1C Dy1 N1D 116.42(5) . . ?
O1D Dy1 N1D 26.40(5) . . ?
O1A Dy1 N1D 68.99(5) . . ?
O2D Dy1 N1D 26.11(5) . . ?
O2C Dy1 N1D 93.58(5) . . ?
O4A Dy1 N1D 77.79(5) . . ?
O3A Dy1 N1C 99.77(5) . . ?
O2A Dy1 N1C 150.50(5) . . ?
O2P Dy1 N1C 72.01(5) . . ?
O1C Dy1 N1C 26.06(5) . . ?
O1D Dy1 N1C 82.69(5) . . ?
O1A Dy1 N1C 106.35(5) . . ?
O2D Dy1 N1C 133.65(5) . . ?
O2C Dy1 N1C 26.05(5) . . ?
O4A Dy1 N1C 92.62(5) . . ?
N1D Dy1 N1C 109.03(5) . . ?
O3A Dy1 Mn1 35.96(3) . . ?
O2A Dy1 Mn1 38.66(3) . . ?
O2P Dy1 Mn1 66.56(3) . . ?
O1C Dy1 Mn1 107.62(4) . . ?
O1D Dy1 Mn1 154.36(3) . . ?
O1A Dy1 Mn1 100.63(3) . . ?
O2D Dy1 Mn1 102.23(3) . . ?
O2C Dy1 Mn1 136.48(4) . . ?
O4A Dy1 Mn1 92.52(3) . . ?
N1D Dy1 Mn1 128.08(4) . . ?
N1C Dy1 Mn1 122.41(4) . . ?
C7A C2A O1A 123.97(18) . . ?
C7A C2A C3A 122.18(19) . . ?
O1A C2A C3A 113.82(17) . . ?
O2A C3A C4A 122.24(18) . . ?
O2A C3A C2A 120.32(18) . . ?
C4A C3A C2A 117.43(18) . . ?
C5A C4A C3A 119.80(18) . . ?
C5A C4A C9A 120.90(18) . . ?
C3A C4A C9A 119.24(18) . . ?
C6A C5A C4A 122.17(19) . . ?
C5A C6A C7A 118.29(19) . . ?
C5A C6A C8A 120.63(19) . . ?
C7A C6A C8A 121.09(19) . . ?
C2A C7A C6A 120.02(19) . . ?
N1A C9A C4A 114.31(16) . . ?
N1A C11A C12A 113.00(17) . . ?
N2A C12A C11A 113.70(16) . . ?
N2A C14A C15A 112.78(17) . . ?
N3A C15A C14A 112.35(17) . . ?
N3A C17A C18A 116.45(16) . . ?
C19A C18A C23A 118.89(19) . . ?
C19A C18A C17A 119.37(18) . . ?
C23A C18A C17A 121.69(19) . . ?
O3A C19A C18A 121.90(18) . . ?
O3A C19A C20A 118.43(18) . . ?
C18A C19A C20A 119.66(18) . . ?
C21A C20A O4A 125.63(19) . . ?
C21A C20A C19A 121.28(19) . . ?
O4A C20A C19A 113.09(17) . . ?
C20A C21A C22A 119.5(2) . . ?
C23A C22A C21A 118.98(19) . . ?
C23A C22A C24A 120.5(2) . . ?
C21A C22A C24A 120.5(2) . . ?
C22A C23A C18A 121.6(2) . . ?
C10A N1A C11A 108.71(16) . . ?
C10A N1A C9A 109.21(16) . . ?
C11A N1A C9A 109.60(15) . . ?
C10A N1A Mn1 115.22(13) . . ?
C11A N1A Mn1 103.04(12) . . ?
C9A N1A Mn1 110.80(12) . . ?
C13A N2A C14A 108.83(16) . . ?
C13A N2A C12A 109.64(16) . . ?
C14A N2A C12A 111.41(16) . . ?
C13A N2A Mn1 111.35(13) . . ?
C14A N2A Mn1 107.96(12) . . ?
C12A N2A Mn1 107.67(12) . . ?
C16A N3A C15A 109.40(16) . . ?
C16A N3A C17A 106.51(16) . . ?
C15A N3A C17A 111.49(16) . . ?
C16A N3A Mn1 110.56(12) . . ?
C15A N3A Mn1 108.60(12) . . ?
C17A N3A Mn1 110.26(12) . . ?
C2A O1A C1A 117.24(16) . . ?
C2A O1A Dy1 116.09(11) . . ?
C1A O1A Dy1 125.58(12) . . ?
C3A O2A Mn1 121.43(12) . . ?
C3A O2A Dy1 120.86(12) . . ?
Mn1 O2A Dy1 100.89(5) . . ?
C19A O3A Mn1 125.01(12) . . ?
C19A O3A Dy1 125.47(12) . . ?
Mn1 O3A Dy1 105.77(6) . . ?
C20A O4A C25A 116.15(16) . . ?
C20A O4A Dy1 113.61(11) . . ?
C25A O4A Dy1 129.49(12) . . ?
O3C N1C O2C 122.37(19) . . ?
O3C N1C O1C 121.43(19) . . ?
O2C N1C O1C 116.20(17) . . ?
O3C N1C Dy1 169.89(15) . . ?
O2C N1C Dy1 60.07(10) . . ?
O1C N1C Dy1 57.18(10) . . ?
N1C O1C Dy1 96.76(12) . . ?
N1C O2C Dy1 93.87(11) . . ?
O3D N1D O2D 122.71(17) . . ?
O3D N1D O1D 121.27(18) . . ?
O2D N1D O1D 116.02(16) . . ?
O3D N1D Dy1 169.04(14) . . ?
O2D N1D Dy1 59.57(9) . . ?
O1D N1D Dy1 57.71(9) . . ?
N1D O1D Dy1 95.90(11) . . ?
N1D O2D Dy1 94.32(11) . . ?
C14P C1P C2P 122.91(19) . . ?
C14P C1P C6P 119.05(19) . . ?
C2P C1P C6P 118.05(19) . . ?
C3P C2P C1P 121.0(2) . . ?
C2P C3P C4P 120.7(2) . . ?
C5P C4P C3P 120.5(2) . . ?
C4P C5P C6P 121.0(2) . . ?
C7P C6P C5P 121.81(19) . . ?
C7P C6P C1P 119.42(19) . . ?
C5P C6P C1P 118.77(19) . . ?
C8P C7P C6P 121.68(19) . . ?
C7P C8P C9P 122.03(19) . . ?
C7P C8P C13P 119.35(19) . . ?
C9P C8P C13P 118.6(2) . . ?
C10P C9P C8P 121.4(2) . . ?
C9P C10P C11P 119.9(2) . . ?
C12P C11P C10P 121.0(2) . . ?
C11P C12P C13P 120.9(2) . . ?
C14P C13P C12P 122.59(19) . . ?
C14P C13P C8P 119.15(19) . . ?
C12P C13P C8P 118.26(19) . . ?
C1P C14P C13P 121.18(19) . . ?
C1P C14P C15P 119.64(18) . . ?
C13P C14P C15P 119.13(18) . . ?
O1P C15P O2P 126.47(18) . . ?
O1P C15P C14P 117.88(17) . . ?
O2P C15P C14P 115.65(17) . . ?
C15P O1P Mn1 124.81(13) . . ?
C15P O2P Dy1 139.78(13) . . ?
N1E C1E C2E 177.0(3) . . ?
N1F C1F C2F 177.7(3) . . ?

_refine_diff_density_max         0.993
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.062

